Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12784. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 31-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercis e 2\endo rerun\product_min.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.54308 0.39936 -0.00711 C 1.01425 0.31334 -0.00716 C 0.14374 2.72147 -0.00716 C -0.99863 1.65955 -0.00642 H -0.91638 -0.14734 -0.91031 H -1.63633 1.84177 -0.90871 C 1.51274 1.04524 -1.25022 C 0.99438 2.47725 -1.2506 H -0.23735 3.77572 -0.00712 H 1.39532 -0.74092 -0.00715 C 0.99567 2.47772 1.23549 H 1.85206 3.19914 1.24835 H 0.38171 2.66848 2.15236 C 1.51286 1.04528 1.23582 H 2.63257 1.03733 1.24973 H 1.16154 0.50644 2.15246 H 1.82251 3.15482 -1.25319 H 2.5827 1.05474 -1.25172 O 0.897 0.29857 -2.38722 O 0.11561 1.80473 -2.34276 C 0.01238 0.71364 -2.24858 H -0.121 0.35183 -1.25048 H -0.46519 0.22706 -3.07324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5597 estimate D2E/DX2 ! ! R2 R(1,4) 1.34 estimate D2E/DX2 ! ! R3 R(1,5) 1.1198 estimate D2E/DX2 ! ! R4 R(2,7) 1.5262 estimate D2E/DX2 ! ! R5 R(2,10) 1.121 estimate D2E/DX2 ! ! R6 R(2,14) 1.5262 estimate D2E/DX2 ! ! R7 R(3,4) 1.5597 estimate D2E/DX2 ! ! R8 R(3,8) 1.5262 estimate D2E/DX2 ! ! R9 R(3,9) 1.121 estimate D2E/DX2 ! ! R10 R(3,11) 1.5262 estimate D2E/DX2 ! ! R11 R(4,6) 1.1198 estimate D2E/DX2 ! ! R12 R(7,8) 1.5229 estimate D2E/DX2 ! ! R13 R(7,18) 1.07 estimate D2E/DX2 ! ! R14 R(7,19) 1.4931 estimate D2E/DX2 ! ! R15 R(8,17) 1.07 estimate D2E/DX2 ! ! R16 R(8,20) 1.5548 estimate D2E/DX2 ! ! R17 R(11,12) 1.1198 estimate D2E/DX2 ! ! R18 R(11,13) 1.1198 estimate D2E/DX2 ! ! R19 R(11,14) 1.523 estimate D2E/DX2 ! ! R20 R(14,15) 1.1198 estimate D2E/DX2 ! ! R21 R(14,16) 1.1198 estimate D2E/DX2 ! ! R22 R(19,21) 0.9869 estimate D2E/DX2 ! ! R23 R(20,21) 1.1 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) 113.0361 estimate D2E/DX2 ! ! A2 A(2,1,5) 107.8118 estimate D2E/DX2 ! ! A3 A(4,1,5) 110.2558 estimate D2E/DX2 ! ! A4 A(1,2,7) 107.4394 estimate D2E/DX2 ! ! A5 A(1,2,10) 113.035 estimate D2E/DX2 ! ! A6 A(1,2,14) 107.4412 estimate D2E/DX2 ! ! A7 A(7,2,10) 109.8745 estimate D2E/DX2 ! ! A8 A(7,2,14) 109.0639 estimate D2E/DX2 ! ! A9 A(10,2,14) 109.8744 estimate D2E/DX2 ! ! A10 A(4,3,8) 107.437 estimate D2E/DX2 ! ! A11 A(4,3,9) 113.036 estimate D2E/DX2 ! ! A12 A(4,3,11) 107.4408 estimate D2E/DX2 ! ! A13 A(8,3,9) 109.8752 estimate D2E/DX2 ! ! A14 A(8,3,11) 109.0672 estimate D2E/DX2 ! ! A15 A(9,3,11) 109.8724 estimate D2E/DX2 ! ! A16 A(1,4,3) 113.0354 estimate D2E/DX2 ! ! A17 A(1,4,6) 110.2561 estimate D2E/DX2 ! ! A18 A(3,4,6) 107.814 estimate D2E/DX2 ! ! A19 A(2,7,8) 109.8738 estimate D2E/DX2 ! ! A20 A(2,7,18) 109.3904 estimate D2E/DX2 ! ! A21 A(2,7,19) 104.2232 estimate D2E/DX2 ! ! A22 A(8,7,18) 109.3904 estimate D2E/DX2 ! ! A23 A(8,7,19) 109.2482 estimate D2E/DX2 ! ! A24 A(18,7,19) 114.5665 estimate D2E/DX2 ! ! A25 A(3,8,7) 109.8742 estimate D2E/DX2 ! ! A26 A(3,8,17) 109.3904 estimate D2E/DX2 ! ! A27 A(3,8,20) 109.0564 estimate D2E/DX2 ! ! A28 A(7,8,17) 109.3904 estimate D2E/DX2 ! ! A29 A(7,8,20) 77.6331 estimate D2E/DX2 ! ! A30 A(17,8,20) 135.2067 estimate D2E/DX2 ! ! A31 A(3,11,12) 109.4719 estimate D2E/DX2 ! ! A32 A(3,11,13) 109.4747 estimate D2E/DX2 ! ! A33 A(3,11,14) 109.8738 estimate D2E/DX2 ! ! A34 A(12,11,13) 107.4666 estimate D2E/DX2 ! ! A35 A(12,11,14) 110.2564 estimate D2E/DX2 ! ! A36 A(13,11,14) 110.2576 estimate D2E/DX2 ! ! A37 A(2,14,11) 109.8743 estimate D2E/DX2 ! ! A38 A(2,14,15) 109.4741 estimate D2E/DX2 ! ! A39 A(2,14,16) 109.4742 estimate D2E/DX2 ! ! A40 A(11,14,15) 110.2578 estimate D2E/DX2 ! ! A41 A(11,14,16) 110.2562 estimate D2E/DX2 ! ! A42 A(15,14,16) 107.4643 estimate D2E/DX2 ! ! A43 A(7,19,21) 93.0011 estimate D2E/DX2 ! ! A44 A(8,20,21) 114.9577 estimate D2E/DX2 ! ! A45 A(19,21,20) 108.7243 estimate D2E/DX2 ! ! A46 A(19,21,22) 95.7703 estimate D2E/DX2 ! ! A47 A(19,21,23) 95.7703 estimate D2E/DX2 ! ! A48 A(20,21,22) 115.2752 estimate D2E/DX2 ! ! A49 A(20,21,23) 115.2752 estimate D2E/DX2 ! ! A50 A(22,21,23) 120.6315 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -58.6472 estimate D2E/DX2 ! ! D2 D(4,1,2,10) 179.968 estimate D2E/DX2 ! ! D3 D(4,1,2,14) 58.582 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 63.4781 estimate D2E/DX2 ! ! D5 D(5,1,2,10) -57.9068 estimate D2E/DX2 ! ! D6 D(5,1,2,14) -179.2928 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0524 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 120.8008 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -120.6933 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0551 estimate D2E/DX2 ! ! D11 D(1,2,7,8) 56.6233 estimate D2E/DX2 ! ! D12 D(1,2,7,18) 176.7217 estimate D2E/DX2 ! ! D13 D(1,2,7,19) -60.3288 estimate D2E/DX2 ! ! D14 D(10,2,7,8) 179.9683 estimate D2E/DX2 ! ! D15 D(10,2,7,18) -59.9333 estimate D2E/DX2 ! ! D16 D(10,2,7,19) 63.0162 estimate D2E/DX2 ! ! D17 D(14,2,7,8) -59.5415 estimate D2E/DX2 ! ! D18 D(14,2,7,18) 60.5568 estimate D2E/DX2 ! ! D19 D(14,2,7,19) -176.4937 estimate D2E/DX2 ! ! D20 D(1,2,14,11) -56.6796 estimate D2E/DX2 ! ! D21 D(1,2,14,15) -177.9004 estimate D2E/DX2 ! ! D22 D(1,2,14,16) 64.5395 estimate D2E/DX2 ! ! D23 D(7,2,14,11) 59.4841 estimate D2E/DX2 ! ! D24 D(7,2,14,15) -61.7367 estimate D2E/DX2 ! ! D25 D(7,2,14,16) -179.2968 estimate D2E/DX2 ! ! D26 D(10,2,14,11) 179.9743 estimate D2E/DX2 ! ! D27 D(10,2,14,15) 58.7535 estimate D2E/DX2 ! ! D28 D(10,2,14,16) -58.8066 estimate D2E/DX2 ! ! D29 D(8,3,4,1) 58.5851 estimate D2E/DX2 ! ! D30 D(8,3,4,6) -63.5416 estimate D2E/DX2 ! ! D31 D(9,3,4,1) 179.9698 estimate D2E/DX2 ! ! D32 D(9,3,4,6) 57.8431 estimate D2E/DX2 ! ! D33 D(11,3,4,1) -58.6464 estimate D2E/DX2 ! ! D34 D(11,3,4,6) 179.2268 estimate D2E/DX2 ! ! D35 D(4,3,8,7) -56.687 estimate D2E/DX2 ! ! D36 D(4,3,8,17) -176.7855 estimate D2E/DX2 ! ! D37 D(4,3,8,20) 26.6476 estimate D2E/DX2 ! ! D38 D(9,3,8,7) 179.9679 estimate D2E/DX2 ! ! D39 D(9,3,8,17) 59.8694 estimate D2E/DX2 ! ! D40 D(9,3,8,20) -96.6975 estimate D2E/DX2 ! ! D41 D(11,3,8,7) 59.4778 estimate D2E/DX2 ! ! D42 D(11,3,8,17) -60.6207 estimate D2E/DX2 ! ! D43 D(11,3,8,20) 142.8124 estimate D2E/DX2 ! ! D44 D(4,3,11,12) 177.8445 estimate D2E/DX2 ! ! D45 D(4,3,11,13) -64.5935 estimate D2E/DX2 ! ! D46 D(4,3,11,14) 56.6271 estimate D2E/DX2 ! ! D47 D(8,3,11,12) 61.6822 estimate D2E/DX2 ! ! D48 D(8,3,11,13) 179.2441 estimate D2E/DX2 ! ! D49 D(8,3,11,14) -59.5352 estimate D2E/DX2 ! ! D50 D(9,3,11,12) -58.8097 estimate D2E/DX2 ! ! D51 D(9,3,11,13) 58.7523 estimate D2E/DX2 ! ! D52 D(9,3,11,14) 179.973 estimate D2E/DX2 ! ! D53 D(2,7,8,3) 0.0517 estimate D2E/DX2 ! ! D54 D(2,7,8,17) 120.1502 estimate D2E/DX2 ! ! D55 D(2,7,8,20) -105.9797 estimate D2E/DX2 ! ! D56 D(18,7,8,3) -120.0467 estimate D2E/DX2 ! ! D57 D(18,7,8,17) 0.0518 estimate D2E/DX2 ! ! D58 D(18,7,8,20) 133.9219 estimate D2E/DX2 ! ! D59 D(19,7,8,3) 113.8144 estimate D2E/DX2 ! ! D60 D(19,7,8,17) -126.0872 estimate D2E/DX2 ! ! D61 D(19,7,8,20) 7.783 estimate D2E/DX2 ! ! D62 D(2,7,19,21) 76.9644 estimate D2E/DX2 ! ! D63 D(8,7,19,21) -40.4208 estimate D2E/DX2 ! ! D64 D(18,7,19,21) -163.5332 estimate D2E/DX2 ! ! D65 D(3,8,20,21) -83.2237 estimate D2E/DX2 ! ! D66 D(7,8,20,21) 23.7823 estimate D2E/DX2 ! ! D67 D(17,8,20,21) 128.9457 estimate D2E/DX2 ! ! D68 D(3,11,14,2) 0.0447 estimate D2E/DX2 ! ! D69 D(3,11,14,15) 120.794 estimate D2E/DX2 ! ! D70 D(3,11,14,16) -120.7038 estimate D2E/DX2 ! ! D71 D(12,11,14,2) -120.7007 estimate D2E/DX2 ! ! D72 D(12,11,14,15) 0.0487 estimate D2E/DX2 ! ! D73 D(12,11,14,16) 118.5509 estimate D2E/DX2 ! ! D74 D(13,11,14,2) 120.7943 estimate D2E/DX2 ! ! D75 D(13,11,14,15) -118.4563 estimate D2E/DX2 ! ! D76 D(13,11,14,16) 0.0458 estimate D2E/DX2 ! ! D77 D(7,19,21,20) 59.0548 estimate D2E/DX2 ! ! D78 D(7,19,21,22) -60.1134 estimate D2E/DX2 ! ! D79 D(7,19,21,23) 178.2231 estimate D2E/DX2 ! ! D80 D(8,20,21,19) -65.1034 estimate D2E/DX2 ! ! D81 D(8,20,21,22) 41.0042 estimate D2E/DX2 ! ! D82 D(8,20,21,23) -171.2111 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 -0.543084 0.399361 -0.007109 2 6 0 1.014246 0.313335 -0.007156 3 6 0 0.143740 2.721466 -0.007156 4 6 0 -0.998628 1.659551 -0.006422 5 1 0 -0.916376 -0.147336 -0.910312 6 1 0 -1.636335 1.841773 -0.908706 7 6 0 1.512743 1.045240 -1.250220 8 6 0 0.994379 2.477253 -1.250602 9 1 0 -0.237348 3.775721 -0.007124 10 1 0 1.395322 -0.740916 -0.007154 11 6 0 0.995671 2.477722 1.235492 12 1 0 1.852064 3.199135 1.248348 13 1 0 0.381709 2.668482 2.152362 14 6 0 1.512862 1.045280 1.235819 15 1 0 2.632572 1.037329 1.249734 16 1 0 1.161539 0.506442 2.152456 17 1 0 1.822506 3.154821 -1.253189 18 1 0 2.582700 1.054744 -1.251716 19 8 0 0.896995 0.298566 -2.387215 20 8 0 0.115608 1.804729 -2.342763 21 6 0 0.012376 0.713641 -2.248583 22 1 0 -0.120999 0.351827 -1.250484 23 1 0 -0.465195 0.227057 -3.073242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559704 0.000000 3 C 2.421549 2.560640 0.000000 4 C 1.340000 2.421561 1.559701 0.000000 5 H 1.119821 2.180645 3.188975 2.022035 0.000000 6 H 2.022035 3.189748 2.180669 1.119818 2.115396 7 C 2.487752 1.526235 2.495819 2.869041 2.727342 8 C 2.868397 2.495815 1.526232 2.487709 3.264238 9 H 3.390174 3.681658 1.121018 2.248938 4.082549 10 H 2.248922 1.121010 3.681650 3.390168 2.551858 11 C 2.869043 2.495815 1.526228 2.487766 3.892471 12 H 3.892511 3.256696 2.173207 3.474365 4.850046 13 H 3.266109 3.257351 2.173236 2.753837 4.358191 14 C 2.487769 1.526220 2.495813 2.868462 3.453898 15 H 3.474399 2.173228 3.257357 3.892390 4.320216 16 H 2.753349 2.173226 3.256712 3.264465 3.758418 17 H 3.839439 3.206232 2.135100 3.427690 4.303868 18 H 3.427696 2.135103 3.205529 3.839591 3.715520 19 O 2.783683 2.382991 3.478868 3.333743 2.380837 20 O 2.804320 2.913222 2.509234 2.592506 2.632008 21 C 2.330560 2.487565 3.012078 2.635177 1.842506 22 H 1.313923 1.684080 2.689077 2.007003 0.998752 23 H 3.071958 3.405447 3.999220 3.426656 2.240982 6 7 8 9 10 6 H 0.000000 7 C 3.266158 0.000000 8 C 2.727890 1.522945 0.000000 9 H 2.551503 3.473274 2.179314 0.000000 10 H 4.083384 2.179301 3.473259 4.802668 0.000000 11 C 3.453906 2.915156 2.486094 2.179273 3.473258 12 H 4.320213 3.316209 2.738884 2.504856 4.160397 13 H 3.758468 3.935952 3.462961 2.504514 4.161119 14 C 3.892407 2.486039 2.915761 3.473248 2.179287 15 H 4.850728 2.739316 3.317942 4.161120 2.504538 16 H 4.356824 3.462925 3.936095 4.160391 2.504890 17 H 3.715689 2.132204 1.070000 2.486201 4.112402 18 H 4.305499 1.070000 2.132205 4.111617 2.486603 19 O 3.314399 1.493126 2.459279 4.363734 2.644530 20 O 2.264331 1.929367 1.554780 3.076458 3.684161 21 C 2.405452 1.832427 2.251804 3.803003 3.008700 22 H 2.152439 1.774805 2.400313 3.644520 2.244813 23 H 2.943483 2.811595 3.242800 4.695318 3.714753 11 12 13 14 15 11 C 0.000000 12 H 1.119826 0.000000 13 H 1.119817 1.805762 0.000000 14 C 1.522950 2.180437 2.180446 0.000000 15 H 2.180454 2.298391 2.922633 1.119825 0.000000 16 H 2.180431 2.923154 2.298380 1.119820 1.805737 17 H 2.708441 2.502104 3.729638 3.277377 3.377069 18 H 3.275627 3.373806 4.363056 2.707854 2.502008 19 O 4.228766 4.747923 5.146822 3.750100 4.096998 20 O 3.745843 4.225603 4.585087 3.916035 4.453093 21 C 4.027112 4.668046 4.829713 3.808214 4.382741 22 H 3.456364 4.271334 4.147163 3.054845 3.781951 23 H 5.075905 5.734028 5.829643 4.811465 5.379667 16 17 18 19 20 16 H 0.000000 17 H 4.364539 0.000000 18 H 3.729440 2.233432 0.000000 19 O 4.552121 3.209483 2.168585 0.000000 20 O 4.794425 2.433808 2.799893 1.697371 0.000000 21 C 4.553312 3.197928 2.777888 0.986944 1.100000 22 H 3.639891 3.410864 2.793578 1.526862 1.833025 23 H 5.480167 4.137387 3.645913 1.526862 1.833025 21 22 23 21 C 0.000000 22 H 1.070000 0.000000 23 H 1.070000 1.859163 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 -0.152474 0.426527 1.515349 2 6 0 -0.371562 1.240922 0.203312 3 6 0 -0.954509 -1.239782 -0.047999 4 6 0 -0.458181 -0.871510 1.384028 5 1 0 0.919759 0.543783 1.816290 6 1 0 0.436880 -1.505399 1.609952 7 6 0 0.501315 0.609775 -0.877953 8 6 0 0.155132 -0.865805 -1.026887 9 1 0 -1.209750 -2.325797 -0.158020 10 1 0 -0.116353 2.326934 0.313352 11 6 0 -2.185226 -0.385490 -0.339365 12 1 0 -2.547606 -0.594900 -1.378036 13 1 0 -3.008714 -0.664109 0.366489 14 6 0 -1.838679 1.089890 -0.189251 15 1 0 -2.025442 1.631869 -1.151221 16 1 0 -2.485157 1.562289 0.593630 17 1 0 -0.175163 -1.054009 -2.027079 18 1 0 0.331663 1.110138 -1.808412 19 8 0 1.891497 0.738214 -0.348498 20 8 0 1.522303 -0.917425 -0.288294 21 6 0 1.776022 -0.011919 0.282394 22 1 0 0.965688 0.427926 0.825345 23 1 0 2.772754 0.019326 0.670273 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3087328 1.3187128 1.2384625 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 408.3477397687 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) = 0.800091647555 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 1.0207 ********************************************************************** 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 -- -1.56412 -1.25444 -1.19193 -1.06593 -1.01995 Alpha occ. eigenvalues -- -0.97018 -0.87253 -0.82587 -0.78973 -0.77239 Alpha occ. eigenvalues -- -0.73371 -0.68968 -0.66738 -0.61445 -0.59322 Alpha occ. eigenvalues -- -0.57688 -0.54987 -0.52040 -0.50652 -0.49246 Alpha occ. eigenvalues -- -0.48734 -0.47989 -0.47006 -0.45974 -0.43887 Alpha occ. eigenvalues -- -0.41744 -0.40675 -0.39128 -0.36780 -0.29241 Alpha virt. eigenvalues -- 0.00658 0.02721 0.05858 0.10810 0.11205 Alpha virt. eigenvalues -- 0.11657 0.13131 0.13552 0.14002 0.14915 Alpha virt. eigenvalues -- 0.16600 0.16995 0.17519 0.18186 0.18500 Alpha virt. eigenvalues -- 0.18939 0.19767 0.19892 0.19932 0.20616 Alpha virt. eigenvalues -- 0.20796 0.21789 0.21808 0.22252 0.23283 Alpha virt. eigenvalues -- 0.23920 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.191111 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.134302 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122910 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.239028 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.790393 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834058 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.003427 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.859920 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857089 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850942 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.274339 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872249 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.843798 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.263635 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.869680 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.846618 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.848103 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855588 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.441075 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.540562 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.835339 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.839678 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.786156 Mulliken charges: 1 1 C -0.191111 2 C -0.134302 3 C -0.122910 4 C -0.239028 5 H 0.209607 6 H 0.165942 7 C -0.003427 8 C 0.140080 9 H 0.142911 10 H 0.149058 11 C -0.274339 12 H 0.127751 13 H 0.156202 14 C -0.263635 15 H 0.130320 16 H 0.153382 17 H 0.151897 18 H 0.144412 19 O -0.441075 20 O -0.540562 21 C 0.164661 22 H 0.160322 23 H 0.213844 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018496 2 C 0.014756 3 C 0.020001 4 C -0.073086 7 C 0.140985 8 C 0.291976 11 C 0.009614 14 C 0.020067 19 O -0.441075 20 O -0.540562 21 C 0.538827 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6196 Y= 0.9160 Z= -1.3243 Tot= 2.2839 N-N= 4.083477397687D+02 E-N=-7.354796733426D+02 KE=-3.864917672236D+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 0.004523028 -0.000521057 0.086295500 2 6 0.016052928 -0.037268905 0.080585376 3 6 -0.039670678 0.012587594 0.019438765 4 6 0.009587588 0.055932048 -0.025748443 5 1 -0.085915502 -0.082159127 0.056542185 6 1 -0.027858637 0.015104224 0.031651889 7 6 0.175480019 -0.006790960 0.091146832 8 6 -0.016683302 -0.045191384 0.014366516 9 1 -0.003119197 -0.006444348 -0.000439429 10 1 -0.004375043 0.001810560 0.000648211 11 6 0.008858957 0.015414750 0.010722190 12 1 -0.005410045 -0.003192795 0.003659240 13 1 0.003729418 0.000450301 -0.005234035 14 6 0.015318294 -0.006913651 0.011903292 15 1 -0.006180284 -0.001157173 0.003321342 16 1 0.003326920 0.002230075 -0.004918764 17 1 -0.005064956 0.020652566 -0.037649873 18 1 0.019781599 -0.010321642 -0.014308205 19 8 1.037920524 -0.520706532 -0.152739149 20 8 -0.078724116 0.733408926 -0.078096807 21 6 -0.861493913 -0.078105408 -0.015924178 22 1 -0.068805874 -0.038075519 -0.014332580 23 1 -0.091277728 -0.020742542 -0.060889873 ------------------------------------------------------------------- Cartesian Forces: Max 1.037920524 RMS 0.200564813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.941047799 RMS 0.107922547 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 --- 0.00599 0.00840 0.01350 0.02087 0.02261 Eigenvalues --- 0.02523 0.03151 0.03536 0.03783 0.04006 Eigenvalues --- 0.04525 0.04651 0.04872 0.05077 0.05109 Eigenvalues --- 0.05324 0.05430 0.06684 0.06965 0.07288 Eigenvalues --- 0.07604 0.07900 0.07901 0.07915 0.08627 Eigenvalues --- 0.08914 0.09168 0.09781 0.10062 0.10771 Eigenvalues --- 0.11185 0.11752 0.12628 0.13162 0.13853 Eigenvalues --- 0.16284 0.18414 0.19035 0.23966 0.25205 Eigenvalues --- 0.25589 0.25874 0.26263 0.27519 0.28347 Eigenvalues --- 0.29478 0.29840 0.31446 0.31461 0.31462 Eigenvalues --- 0.31581 0.31582 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.51107 1.50401 3.09413 RFO step: Lambda=-8.53297244D-01 EMin= 5.98786985D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.508 Iteration 1 RMS(Cart)= 0.08021489 RMS(Int)= 0.00234780 Iteration 2 RMS(Cart)= 0.00308910 RMS(Int)= 0.00046366 Iteration 3 RMS(Cart)= 0.00000843 RMS(Int)= 0.00046362 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00046362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94741 0.12651 0.00000 0.05064 0.05025 2.99767 R2 2.53223 0.12992 0.00000 0.03554 0.03485 2.56708 R3 2.11616 0.02315 0.00000 0.01005 0.01005 2.12620 R4 2.88417 0.20630 0.00000 0.09130 0.09111 2.97528 R5 2.11840 -0.00319 0.00000 -0.00139 -0.00139 2.11702 R6 2.88414 -0.01258 0.00000 -0.00292 -0.00302 2.88112 R7 2.94741 0.01695 0.00000 0.00361 0.00346 2.95086 R8 2.88416 0.07841 0.00000 0.03930 0.03993 2.92409 R9 2.11842 -0.00500 0.00000 -0.00217 -0.00217 2.11624 R10 2.88415 -0.00017 0.00000 0.00128 0.00138 2.88554 R11 2.11615 -0.00718 0.00000 -0.00312 -0.00312 2.11303 R12 2.87795 0.31328 0.00000 0.08509 0.08520 2.96315 R13 2.02201 0.01971 0.00000 0.00816 0.00816 2.03017 R14 2.82160 0.20267 0.00000 0.07765 0.07725 2.89885 R15 2.02201 0.00925 0.00000 0.00383 0.00383 2.02584 R16 2.93811 0.07215 0.00000 0.03045 0.03060 2.96871 R17 2.11617 -0.00615 0.00000 -0.00267 -0.00267 2.11349 R18 2.11615 -0.00625 0.00000 -0.00271 -0.00271 2.11343 R19 2.87796 -0.04685 0.00000 -0.01476 -0.01475 2.86320 R20 2.11616 -0.00613 0.00000 -0.00266 -0.00266 2.11350 R21 2.11615 -0.00614 0.00000 -0.00267 -0.00267 2.11349 R22 1.86505 0.94105 0.00000 0.12298 0.12410 1.98916 R23 2.07870 0.48209 0.00000 0.11072 0.11082 2.18952 R24 2.02201 0.00808 0.00000 0.00335 0.00335 2.02535 R25 2.02201 0.09710 0.00000 0.04021 0.04021 2.06222 A1 1.97285 -0.02841 0.00000 -0.01439 -0.01469 1.95816 A2 1.88167 0.06460 0.00000 0.03448 0.03472 1.91640 A3 1.92433 0.01006 0.00000 0.00024 0.00013 1.92445 A4 1.87517 0.09716 0.00000 0.05577 0.05570 1.93087 A5 1.97283 0.01467 0.00000 0.00002 -0.00092 1.97191 A6 1.87520 -0.07403 0.00000 -0.03196 -0.03141 1.84380 A7 1.91767 -0.02119 0.00000 -0.00403 -0.00430 1.91337 A8 1.90352 -0.00731 0.00000 -0.01818 -0.01825 1.88528 A9 1.91767 -0.00889 0.00000 -0.00192 -0.00198 1.91569 A10 1.87513 0.09146 0.00000 0.05379 0.05402 1.92915 A11 1.97285 0.01815 0.00000 0.00139 0.00074 1.97359 A12 1.87520 -0.06255 0.00000 -0.02722 -0.02698 1.84821 A13 1.91768 -0.03003 0.00000 -0.01160 -0.01213 1.90555 A14 1.90358 -0.00351 0.00000 -0.01326 -0.01307 1.89051 A15 1.91763 -0.01261 0.00000 -0.00297 -0.00308 1.91456 A16 1.97284 0.01350 0.00000 0.00811 0.00796 1.98080 A17 1.92433 0.01822 0.00000 0.00424 0.00400 1.92833 A18 1.88171 0.02862 0.00000 0.01561 0.01538 1.89709 A19 1.91766 -0.08882 0.00000 -0.02879 -0.02799 1.88967 A20 1.90922 -0.00666 0.00000 -0.01757 -0.01756 1.89167 A21 1.81904 0.13062 0.00000 0.07691 0.07672 1.89575 A22 1.90922 0.04048 0.00000 0.02638 0.02575 1.93497 A23 1.90674 0.04238 0.00000 -0.01956 -0.01955 1.88719 A24 1.99956 -0.11900 0.00000 -0.03732 -0.03660 1.96297 A25 1.91767 -0.00870 0.00000 -0.00432 -0.00518 1.91249 A26 1.90922 -0.00921 0.00000 -0.02144 -0.02203 1.88719 A27 1.90339 0.01855 0.00000 0.04842 0.04915 1.95255 A28 1.90922 -0.05348 0.00000 0.00134 0.00233 1.91155 A29 1.35495 0.18390 0.00000 0.04562 0.04521 1.40017 A30 2.35980 -0.07332 0.00000 -0.04826 -0.04904 2.31076 A31 1.91065 -0.00946 0.00000 -0.00286 -0.00282 1.90783 A32 1.91069 -0.01569 0.00000 -0.00419 -0.00404 1.90665 A33 1.91766 0.04292 0.00000 0.01258 0.01228 1.92993 A34 1.87565 0.00544 0.00000 0.00097 0.00090 1.87655 A35 1.92434 -0.01428 0.00000 -0.00257 -0.00243 1.92191 A36 1.92436 -0.01011 0.00000 -0.00429 -0.00425 1.92011 A37 1.91767 0.02963 0.00000 0.00771 0.00718 1.92485 A38 1.91068 -0.00934 0.00000 -0.00137 -0.00118 1.90950 A39 1.91069 -0.00779 0.00000 -0.00278 -0.00267 1.90802 A40 1.92436 -0.00286 0.00000 0.00083 0.00094 1.92530 A41 1.92433 -0.01379 0.00000 -0.00490 -0.00469 1.91964 A42 1.87561 0.00332 0.00000 0.00029 0.00021 1.87581 A43 1.62318 -0.01496 0.00000 0.03196 0.03186 1.65504 A44 2.00639 -0.02299 0.00000 0.00441 0.00436 2.01075 A45 1.89760 -0.10540 0.00000 -0.00602 -0.00716 1.89044 A46 1.67151 -0.01390 0.00000 -0.00947 -0.00879 1.66272 A47 1.67151 0.15217 0.00000 0.05633 0.05604 1.72755 A48 2.01193 -0.01135 0.00000 -0.00343 -0.00347 2.00846 A49 2.01193 0.03025 0.00000 0.00009 -0.00014 2.01179 A50 2.10542 -0.04210 0.00000 -0.02151 -0.02178 2.08364 D1 -1.02359 0.01997 0.00000 0.02789 0.02878 -0.99481 D2 3.14103 -0.02966 0.00000 -0.00553 -0.00528 3.13576 D3 1.02245 0.02334 0.00000 0.01891 0.01878 1.04123 D4 1.10790 0.05980 0.00000 0.04316 0.04381 1.15171 D5 -1.01066 0.01016 0.00000 0.00975 0.00976 -1.00091 D6 -3.12925 0.06317 0.00000 0.03419 0.03382 -3.09543 D7 0.00091 -0.01856 0.00000 -0.01099 -0.01075 -0.00984 D8 2.10837 0.04039 0.00000 0.01761 0.01765 2.12602 D9 -2.10650 -0.08925 0.00000 -0.04558 -0.04531 -2.15181 D10 0.00096 -0.03030 0.00000 -0.01699 -0.01691 -0.01595 D11 0.98826 -0.04786 0.00000 -0.03190 -0.03208 0.95619 D12 3.08438 -0.05699 0.00000 -0.02815 -0.02803 3.05635 D13 -1.05294 -0.12533 0.00000 -0.03680 -0.03627 -1.08921 D14 3.14104 0.01928 0.00000 0.00131 0.00125 -3.14090 D15 -1.04603 0.01014 0.00000 0.00506 0.00530 -1.04073 D16 1.09984 -0.05819 0.00000 -0.00359 -0.00295 1.09689 D17 -1.03920 -0.00919 0.00000 -0.01485 -0.01484 -1.05403 D18 1.05692 -0.01833 0.00000 -0.01110 -0.01078 1.04613 D19 -3.08040 -0.08666 0.00000 -0.01975 -0.01903 -3.09943 D20 -0.98925 -0.02676 0.00000 -0.01512 -0.01529 -1.00453 D21 -3.10495 -0.03602 0.00000 -0.02015 -0.02026 -3.12520 D22 1.12643 -0.03004 0.00000 -0.01808 -0.01827 1.10816 D23 1.03819 0.04405 0.00000 0.02393 0.02398 1.06218 D24 -1.07751 0.03479 0.00000 0.01890 0.01902 -1.05849 D25 -3.12932 0.04076 0.00000 0.02097 0.02100 -3.10832 D26 3.14114 0.00802 0.00000 0.00647 0.00643 -3.13561 D27 1.02544 -0.00123 0.00000 0.00143 0.00147 1.02691 D28 -1.02637 0.00474 0.00000 0.00351 0.00345 -1.02291 D29 1.02250 0.02156 0.00000 -0.00221 -0.00255 1.01995 D30 -1.10901 -0.03035 0.00000 -0.02380 -0.02410 -1.13311 D31 3.14107 0.05834 0.00000 0.02121 0.02122 -3.12089 D32 1.00955 0.00643 0.00000 -0.00038 -0.00033 1.00923 D33 -1.02357 0.01077 0.00000 -0.00041 -0.00033 -1.02390 D34 3.12810 -0.04114 0.00000 -0.02200 -0.02188 3.10622 D35 -0.98938 -0.00547 0.00000 0.01010 0.00995 -0.97943 D36 -3.08549 0.07136 0.00000 0.02445 0.02356 -3.06193 D37 0.46509 0.20133 0.00000 0.07492 0.07483 0.53991 D38 3.14103 -0.06781 0.00000 -0.01889 -0.01880 3.12223 D39 1.04492 0.00902 0.00000 -0.00454 -0.00518 1.03973 D40 -1.68769 0.13900 0.00000 0.04593 0.04608 -1.64161 D41 1.03808 -0.03170 0.00000 0.00014 0.00006 1.03814 D42 -1.05803 0.04513 0.00000 0.01448 0.01367 -1.04436 D43 2.49255 0.17510 0.00000 0.06496 0.06494 2.55748 D44 3.10397 0.03781 0.00000 0.02094 0.02107 3.12505 D45 -1.12737 0.02972 0.00000 0.01800 0.01819 -1.10918 D46 0.98833 0.03437 0.00000 0.01799 0.01810 1.00643 D47 1.07656 -0.03443 0.00000 -0.02089 -0.02116 1.05539 D48 3.12840 -0.04253 0.00000 -0.02383 -0.02405 3.10435 D49 -1.03909 -0.03788 0.00000 -0.02385 -0.02413 -1.06322 D50 -1.02642 0.01237 0.00000 0.00343 0.00340 -1.02302 D51 1.02542 0.00428 0.00000 0.00049 0.00051 1.02593 D52 3.14112 0.00892 0.00000 0.00048 0.00043 3.14155 D53 0.00090 0.02026 0.00000 0.00801 0.00790 0.00880 D54 2.09702 -0.02969 0.00000 -0.02017 -0.02077 2.07625 D55 -1.84969 -0.05826 0.00000 -0.05865 -0.05917 -1.90886 D56 -2.09521 0.05802 0.00000 0.03094 0.03109 -2.06412 D57 0.00090 0.00807 0.00000 0.00277 0.00242 0.00332 D58 2.33738 -0.02051 0.00000 -0.03572 -0.03598 2.30140 D59 1.98644 0.15132 0.00000 0.07346 0.07325 2.05969 D60 -2.20064 0.10137 0.00000 0.04528 0.04459 -2.15605 D61 0.13584 0.07279 0.00000 0.00680 0.00619 0.14203 D62 1.34328 0.01656 0.00000 0.01444 0.01524 1.35852 D63 -0.70548 0.03107 0.00000 0.01654 0.01702 -0.68846 D64 -2.85419 0.03028 0.00000 0.02375 0.02334 -2.83086 D65 -1.45253 -0.00324 0.00000 -0.02047 -0.02262 -1.47515 D66 0.41508 0.03929 0.00000 -0.01763 -0.01765 0.39743 D67 2.25053 0.14097 0.00000 0.02696 0.02437 2.27490 D68 0.00078 0.00127 0.00000 -0.00098 -0.00106 -0.00028 D69 2.10825 0.00692 0.00000 0.00281 0.00273 2.11099 D70 -2.10668 0.00069 0.00000 0.00065 0.00066 -2.10602 D71 -2.10662 -0.00548 0.00000 -0.00389 -0.00392 -2.11054 D72 0.00085 0.00017 0.00000 -0.00010 -0.00013 0.00072 D73 2.06910 -0.00606 0.00000 -0.00226 -0.00220 2.06690 D74 2.10826 0.00295 0.00000 -0.00083 -0.00092 2.10734 D75 -2.06745 0.00860 0.00000 0.00296 0.00287 -2.06458 D76 0.00080 0.00237 0.00000 0.00080 0.00080 0.00160 D77 1.03070 -0.11529 0.00000 -0.04090 -0.04092 0.98978 D78 -1.04918 -0.06450 0.00000 -0.03108 -0.03118 -1.08036 D79 3.11058 -0.04653 0.00000 -0.01759 -0.01771 3.09287 D80 -1.13627 0.17236 0.00000 0.06939 0.06838 -1.06789 D81 0.71566 0.08789 0.00000 0.05272 0.05197 0.76763 D82 -2.98820 0.03568 0.00000 0.00478 0.00465 -2.98355 Item Value Threshold Converged? Maximum Force 0.941048 0.000450 NO RMS Force 0.107923 0.000300 NO Maximum Displacement 0.441139 0.001800 NO RMS Displacement 0.081698 0.001200 NO Predicted change in Energy=-3.852240D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.572172 0.380936 0.118605 2 6 0 1.009999 0.293779 0.044626 3 6 0 0.130485 2.719341 0.004637 4 6 0 -1.017360 1.664016 0.089000 5 1 0 -1.026255 -0.208645 -0.725280 6 1 0 -1.710057 1.818036 -0.775146 7 6 0 1.545430 1.014588 -1.248681 8 6 0 0.993893 2.482391 -1.257389 9 1 0 -0.243135 3.775042 0.001924 10 1 0 1.391936 -0.758967 0.074130 11 6 0 1.004439 2.485889 1.234804 12 1 0 1.860453 3.205562 1.222306 13 1 0 0.405535 2.691097 2.156747 14 6 0 1.521202 1.061791 1.258424 15 1 0 2.639595 1.054581 1.258738 16 1 0 1.181750 0.547368 2.191687 17 1 0 1.813385 3.173181 -1.235405 18 1 0 2.619338 1.009509 -1.219403 19 8 0 0.989054 0.288335 -2.480014 20 8 0 0.152482 1.874263 -2.436439 21 6 0 0.032248 0.722097 -2.413860 22 1 0 -0.197194 0.308084 -1.452276 23 1 0 -0.415987 0.282955 -3.306683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.586296 0.000000 3 C 2.444351 2.580406 0.000000 4 C 1.358441 2.447387 1.561530 0.000000 5 H 1.125139 2.234170 3.231706 2.042055 0.000000 6 H 2.039321 3.223987 2.192717 1.118168 2.139511 7 C 2.599081 1.574451 2.545400 2.962944 2.895480 8 C 2.960073 2.546670 1.547362 2.554925 3.406730 9 H 3.412014 3.700184 1.119868 2.250209 4.124544 10 H 2.271360 1.120277 3.700637 3.416983 2.605677 11 C 2.856997 2.494374 1.526960 2.464958 3.902071 12 H 3.887716 3.254026 2.170696 3.455801 4.876780 13 H 3.232148 3.251702 2.169798 2.712030 4.331813 14 C 2.478904 1.524623 2.500710 2.859113 3.469672 15 H 3.474068 2.169901 3.261875 3.887547 4.355516 16 H 2.720591 2.168796 3.256657 3.241031 3.735711 17 H 3.914187 3.251902 2.139119 3.470554 4.445281 18 H 3.517258 2.167951 3.258249 3.919932 3.875358 19 O 3.032955 2.524733 3.580561 3.538082 2.718004 20 O 3.046867 3.064140 2.583311 2.791161 2.942106 21 C 2.625851 2.680225 3.138115 2.872838 2.199547 22 H 1.616658 1.923080 2.836218 2.210601 1.217733 23 H 3.430246 3.642091 4.147222 3.714787 2.697728 6 7 8 9 10 6 H 0.000000 7 C 3.386438 0.000000 8 C 2.825822 1.568029 0.000000 9 H 2.566237 3.518961 2.187933 0.000000 10 H 4.121235 2.217856 3.526724 4.820364 0.000000 11 C 3.443024 2.936852 2.492218 2.176776 3.467911 12 H 4.320138 3.317437 2.724480 2.497744 4.153952 13 H 3.719403 3.963203 3.470741 2.497794 4.148882 14 C 3.892088 2.507667 2.936916 3.471803 2.175873 15 H 4.861998 2.736046 3.328344 4.158200 2.499781 16 H 4.333503 3.490944 3.959259 4.152499 2.496946 17 H 3.803012 2.175202 1.072027 2.474366 4.165848 18 H 4.426595 1.074319 2.193832 4.163359 2.511424 19 O 3.540023 1.534007 2.511716 4.453698 2.789767 20 O 2.496419 2.022403 1.570971 3.116903 3.843579 21 C 2.630987 1.932074 2.315345 3.902861 3.198811 22 H 2.242146 1.891385 2.486822 3.759868 2.448233 23 H 3.231064 2.935611 3.320374 4.813671 3.972918 11 12 13 14 15 11 C 0.000000 12 H 1.118413 0.000000 13 H 1.118380 1.804062 0.000000 14 C 1.515143 2.170750 2.169409 0.000000 15 H 2.173235 2.288037 2.911293 1.118416 0.000000 16 H 2.169085 2.909697 2.280199 1.118409 1.803599 17 H 2.688624 2.458375 3.704205 3.280629 3.375180 18 H 3.287967 3.370534 4.373447 2.710768 2.478633 19 O 4.316173 4.793405 5.254836 3.854521 4.158086 20 O 3.818108 4.251581 4.672110 4.023123 4.529012 21 C 4.167597 4.767771 4.990666 3.977191 4.516280 22 H 3.661579 4.447773 4.366587 3.296795 3.994275 23 H 5.243628 5.851116 6.026866 5.019909 5.547527 16 17 18 19 20 16 H 0.000000 17 H 4.363350 0.000000 18 H 3.730384 2.308960 0.000000 19 O 4.682843 3.248217 2.183359 0.000000 20 O 4.923373 2.426576 2.883463 1.793578 0.000000 21 C 4.750047 3.251003 2.863978 1.052617 1.158643 22 H 3.903487 3.506885 2.911886 1.569655 1.882490 23 H 5.731906 4.196868 3.754706 1.630200 1.900722 21 22 23 21 C 0.000000 22 H 1.071771 0.000000 23 H 1.091281 1.867438 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 -0.350084 0.457635 1.578145 2 6 0 -0.441506 1.261960 0.213946 3 6 0 -0.953697 -1.252095 -0.061162 4 6 0 -0.615299 -0.864407 1.413138 5 1 0 0.668676 0.596635 2.035031 6 1 0 0.250448 -1.483061 1.756720 7 6 0 0.537639 0.650972 -0.856972 8 6 0 0.215150 -0.876570 -1.003025 9 1 0 -1.191742 -2.339273 -0.185587 10 1 0 -0.230840 2.355468 0.335933 11 6 0 -2.169163 -0.411801 -0.446074 12 1 0 -2.451569 -0.633430 -1.505307 13 1 0 -3.035423 -0.698901 0.200409 14 6 0 -1.868625 1.064458 -0.284855 15 1 0 -1.998191 1.595827 -1.260413 16 1 0 -2.582231 1.522445 0.444428 17 1 0 -0.088148 -1.084011 -2.010110 18 1 0 0.385031 1.164995 -1.787914 19 8 0 1.975564 0.787964 -0.340465 20 8 0 1.604712 -0.965656 -0.275611 21 6 0 1.907702 -0.023387 0.326700 22 1 0 1.127062 0.404838 0.923290 23 1 0 2.932014 -0.020585 0.703088 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2046132 1.2322497 1.1653965 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 400.2592573816 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\endo rerun\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999736 0.003117 0.022352 -0.004400 Ang= 2.64 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) = 0.461437869819 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 1.0121 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 0.033132564 0.021018993 -0.005973489 2 6 -0.012492133 -0.022067267 0.032309429 3 6 -0.033718488 0.004616114 0.012102250 4 6 0.031178737 0.016012558 -0.047957006 5 1 -0.024370069 -0.035485977 0.042425056 6 1 -0.022035962 0.013750039 0.030955374 7 6 0.092228307 -0.011381925 0.077668229 8 6 -0.023981506 -0.080133693 0.007196280 9 1 -0.003496578 -0.006282448 -0.001235825 10 1 -0.006420371 0.004083377 -0.002282084 11 6 0.008765808 0.020265335 0.009556885 12 1 -0.004534033 -0.002054464 0.004052153 13 1 0.003270090 0.001243333 -0.004147453 14 6 0.017235676 -0.010145608 0.009020847 15 1 -0.004962753 -0.001108649 0.003714112 16 1 0.003461586 0.001085105 -0.003973851 17 1 -0.005073029 0.016758797 -0.035694651 18 1 0.012462841 -0.008324502 -0.013242309 19 8 0.758729138 -0.344531800 -0.027976396 20 8 -0.048105937 0.534266574 -0.022113391 21 6 -0.607749970 -0.072366580 -0.041084799 22 1 -0.105050827 -0.036047124 0.016994779 23 1 -0.058473093 -0.003170187 -0.040314141 ------------------------------------------------------------------- Cartesian Forces: Max 0.758729138 RMS 0.143241755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.710534125 RMS 0.074472410 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= -3.39D-01 DEPred=-3.85D-01 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 3.83D-01 DXNew= 5.0454D-01 1.1498D+00 Trust test= 8.79D-01 RLast= 3.83D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.16256456 RMS(Int)= 0.00905988 Iteration 2 RMS(Cart)= 0.01086296 RMS(Int)= 0.00268181 Iteration 3 RMS(Cart)= 0.00010319 RMS(Int)= 0.00268101 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00268101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99767 0.01962 0.10050 0.00000 0.09828 3.09595 R2 2.56708 0.05575 0.06970 0.00000 0.06627 2.63335 R3 2.12620 -0.00339 0.02010 0.00000 0.02010 2.14630 R4 2.97528 0.05609 0.18223 0.00000 0.18066 3.15594 R5 2.11702 -0.00609 -0.00277 0.00000 -0.00277 2.11424 R6 2.88112 -0.00450 -0.00604 0.00000 -0.00665 2.87447 R7 2.95086 -0.01208 0.00691 0.00000 0.00646 2.95733 R8 2.92409 0.01984 0.07986 0.00000 0.08346 3.00755 R9 2.11624 -0.00475 -0.00435 0.00000 -0.00435 2.11190 R10 2.88554 0.00871 0.00277 0.00000 0.00341 2.88895 R11 2.11303 -0.00838 -0.00624 0.00000 -0.00624 2.10680 R12 2.96315 0.18876 0.17039 0.00000 0.17137 3.13452 R13 2.03017 0.01214 0.01633 0.00000 0.01633 2.04649 R14 2.89885 0.08909 0.15451 0.00000 0.15219 3.05104 R15 2.02584 0.00619 0.00766 0.00000 0.00766 2.03350 R16 2.96871 0.02665 0.06119 0.00000 0.06204 3.03075 R17 2.11349 -0.00484 -0.00534 0.00000 -0.00534 2.10815 R18 2.11343 -0.00494 -0.00543 0.00000 -0.00543 2.10800 R19 2.86320 -0.01697 -0.02951 0.00000 -0.02947 2.83374 R20 2.11350 -0.00495 -0.00532 0.00000 -0.00532 2.10818 R21 2.11349 -0.00487 -0.00533 0.00000 -0.00533 2.10815 R22 1.98916 0.71053 0.24821 0.00000 0.25353 2.24269 R23 2.18952 0.35480 0.22164 0.00000 0.22190 2.41141 R24 2.02535 0.05166 0.00669 0.00000 0.00669 2.03205 R25 2.06222 0.05828 0.08043 0.00000 0.08043 2.14265 A1 1.95816 0.00480 -0.02939 0.00000 -0.03163 1.92653 A2 1.91640 0.02080 0.06945 0.00000 0.07104 1.98744 A3 1.92445 0.01186 0.00025 0.00000 -0.00026 1.92419 A4 1.93087 0.01989 0.11140 0.00000 0.11038 2.04125 A5 1.97191 0.01221 -0.00184 0.00000 -0.00719 1.96472 A6 1.84380 -0.02415 -0.06282 0.00000 -0.05930 1.78450 A7 1.91337 -0.01042 -0.00861 0.00000 -0.01022 1.90314 A8 1.88528 0.01294 -0.03650 0.00000 -0.03648 1.84880 A9 1.91569 -0.01077 -0.00397 0.00000 -0.00453 1.91115 A10 1.92915 0.01804 0.10805 0.00000 0.10904 2.03819 A11 1.97359 0.01553 0.00148 0.00000 -0.00220 1.97139 A12 1.84821 -0.02006 -0.05397 0.00000 -0.05253 1.79568 A13 1.90555 -0.01198 -0.02426 0.00000 -0.02740 1.87816 A14 1.89051 0.01387 -0.02614 0.00000 -0.02468 1.86583 A15 1.91456 -0.01551 -0.00615 0.00000 -0.00700 1.90756 A16 1.98080 -0.00145 0.01592 0.00000 0.01530 1.99610 A17 1.92833 0.02219 0.00800 0.00000 0.00654 1.93487 A18 1.89709 0.01562 0.03075 0.00000 0.02928 1.92637 A19 1.88967 -0.03724 -0.05598 0.00000 -0.05140 1.83827 A20 1.89167 0.00555 -0.03511 0.00000 -0.03501 1.85666 A21 1.89575 0.04404 0.15343 0.00000 0.15185 2.04760 A22 1.93497 0.01513 0.05150 0.00000 0.04773 1.98271 A23 1.88719 0.03655 -0.03910 0.00000 -0.03871 1.84849 A24 1.96297 -0.06318 -0.07319 0.00000 -0.06884 1.89412 A25 1.91249 -0.01477 -0.01036 0.00000 -0.01542 1.89706 A26 1.88719 0.01542 -0.04406 0.00000 -0.04662 1.84057 A27 1.95255 -0.01957 0.09831 0.00000 0.10177 2.05432 A28 1.91155 -0.04551 0.00465 0.00000 0.00963 1.92118 A29 1.40017 0.13929 0.09043 0.00000 0.08709 1.48725 A30 2.31076 -0.04483 -0.09809 0.00000 -0.10158 2.20918 A31 1.90783 -0.00289 -0.00564 0.00000 -0.00549 1.90234 A32 1.90665 -0.00942 -0.00809 0.00000 -0.00713 1.89952 A33 1.92993 0.02152 0.02455 0.00000 0.02271 1.95264 A34 1.87655 0.00170 0.00181 0.00000 0.00143 1.87798 A35 1.92191 -0.00629 -0.00486 0.00000 -0.00402 1.91789 A36 1.92011 -0.00528 -0.00849 0.00000 -0.00825 1.91186 A37 1.92485 0.00941 0.01436 0.00000 0.01117 1.93601 A38 1.90950 -0.00340 -0.00236 0.00000 -0.00111 1.90839 A39 1.90802 -0.00161 -0.00533 0.00000 -0.00471 1.90331 A40 1.92530 0.00245 0.00187 0.00000 0.00238 1.92768 A41 1.91964 -0.00703 -0.00939 0.00000 -0.00805 1.91159 A42 1.87581 -0.00014 0.00041 0.00000 -0.00010 1.87571 A43 1.65504 -0.01085 0.06372 0.00000 0.06270 1.71773 A44 2.01075 -0.03185 0.00871 0.00000 0.00884 2.01959 A45 1.89044 -0.10123 -0.01432 0.00000 -0.02049 1.86995 A46 1.66272 0.04570 -0.01757 0.00000 -0.01332 1.64940 A47 1.72755 0.10836 0.11209 0.00000 0.10998 1.83753 A48 2.00846 -0.00666 -0.00694 0.00000 -0.00699 2.00147 A49 2.01179 0.01222 -0.00028 0.00000 -0.00155 2.01024 A50 2.08364 -0.04191 -0.04356 0.00000 -0.04502 2.03861 D1 -0.99481 -0.01035 0.05756 0.00000 0.06265 -0.93216 D2 3.13576 -0.02066 -0.01055 0.00000 -0.00877 3.12699 D3 1.04123 0.00134 0.03757 0.00000 0.03682 1.07805 D4 1.15171 0.02318 0.08762 0.00000 0.09120 1.24291 D5 -1.00091 0.01288 0.01951 0.00000 0.01978 -0.98113 D6 -3.09543 0.03488 0.06763 0.00000 0.06537 -3.03007 D7 -0.00984 -0.00391 -0.02151 0.00000 -0.02011 -0.02995 D8 2.12602 0.03212 0.03529 0.00000 0.03550 2.16152 D9 -2.15181 -0.04263 -0.09063 0.00000 -0.08895 -2.24076 D10 -0.01595 -0.00660 -0.03383 0.00000 -0.03335 -0.04930 D11 0.95619 -0.01643 -0.06416 0.00000 -0.06520 0.89098 D12 3.05635 -0.01658 -0.05605 0.00000 -0.05563 3.00072 D13 -1.08921 -0.06337 -0.07254 0.00000 -0.07027 -1.15948 D14 -3.14090 0.00574 0.00249 0.00000 0.00239 -3.13851 D15 -1.04073 0.00558 0.01060 0.00000 0.01196 -1.02878 D16 1.09689 -0.04120 -0.00589 0.00000 -0.00268 1.09422 D17 -1.05403 -0.00558 -0.02967 0.00000 -0.02920 -1.08323 D18 1.04613 -0.00574 -0.02157 0.00000 -0.01962 1.02651 D19 -3.09943 -0.05252 -0.03806 0.00000 -0.03426 -3.13369 D20 -1.00453 -0.00008 -0.03058 0.00000 -0.03162 -1.03615 D21 -3.12520 -0.00694 -0.04051 0.00000 -0.04108 3.11690 D22 1.10816 -0.00387 -0.03654 0.00000 -0.03761 1.07055 D23 1.06218 0.01684 0.04797 0.00000 0.04802 1.11020 D24 -1.05849 0.00999 0.03803 0.00000 0.03856 -1.01994 D25 -3.10832 0.01305 0.04201 0.00000 0.04203 -3.06629 D26 -3.13561 0.00575 0.01287 0.00000 0.01254 -3.12306 D27 1.02691 -0.00111 0.00293 0.00000 0.00308 1.02999 D28 -1.02291 0.00196 0.00691 0.00000 0.00655 -1.01636 D29 1.01995 0.02654 -0.00510 0.00000 -0.00695 1.01300 D30 -1.13311 -0.01272 -0.04821 0.00000 -0.04980 -1.18292 D31 -3.12089 0.03558 0.04245 0.00000 0.04240 -3.07849 D32 1.00923 -0.00368 -0.00065 0.00000 -0.00045 1.00878 D33 -1.02390 0.01225 -0.00066 0.00000 -0.00017 -1.02408 D34 3.10622 -0.02701 -0.04376 0.00000 -0.04303 3.06319 D35 -0.97943 -0.02269 0.01989 0.00000 0.01929 -0.96014 D36 -3.06193 0.03162 0.04712 0.00000 0.04224 -3.01969 D37 0.53991 0.12229 0.14965 0.00000 0.14900 0.68891 D38 3.12223 -0.04640 -0.03760 0.00000 -0.03680 3.08543 D39 1.03973 0.00791 -0.01037 0.00000 -0.01386 1.02587 D40 -1.64161 0.09857 0.09216 0.00000 0.09290 -1.54871 D41 1.03814 -0.02893 0.00011 0.00000 -0.00015 1.03799 D42 -1.04436 0.02538 0.02734 0.00000 0.02279 -1.02156 D43 2.55748 0.11604 0.12987 0.00000 0.12955 2.68704 D44 3.12505 0.00961 0.04215 0.00000 0.04278 -3.11536 D45 -1.10918 0.00458 0.03638 0.00000 0.03733 -1.07185 D46 1.00643 0.00557 0.03621 0.00000 0.03681 1.04324 D47 1.05539 -0.00778 -0.04233 0.00000 -0.04383 1.01156 D48 3.10435 -0.01282 -0.04810 0.00000 -0.04928 3.05507 D49 -1.06322 -0.01182 -0.04827 0.00000 -0.04980 -1.11302 D50 -1.02302 0.00743 0.00680 0.00000 0.00661 -1.01642 D51 1.02593 0.00240 0.00102 0.00000 0.00116 1.02709 D52 3.14155 0.00339 0.00085 0.00000 0.00064 -3.14100 D53 0.00880 0.01599 0.01579 0.00000 0.01465 0.02345 D54 2.07625 -0.00120 -0.04154 0.00000 -0.04502 2.03123 D55 -1.90886 -0.00802 -0.11834 0.00000 -0.12119 -2.03006 D56 -2.06412 0.02330 0.06217 0.00000 0.06251 -2.00161 D57 0.00332 0.00611 0.00484 0.00000 0.00285 0.00617 D58 2.30140 -0.00071 -0.07196 0.00000 -0.07333 2.22807 D59 2.05969 0.06781 0.14651 0.00000 0.14464 2.20433 D60 -2.15605 0.05062 0.08918 0.00000 0.08497 -2.07108 D61 0.14203 0.04380 0.01238 0.00000 0.00880 0.15082 D62 1.35852 0.01697 0.03047 0.00000 0.03456 1.39308 D63 -0.68846 0.01726 0.03404 0.00000 0.03661 -0.65185 D64 -2.83086 0.01385 0.04667 0.00000 0.04420 -2.78665 D65 -1.47515 0.01025 -0.04524 0.00000 -0.05853 -1.53368 D66 0.39743 0.04649 -0.03530 0.00000 -0.03531 0.36212 D67 2.27490 0.10562 0.04874 0.00000 0.03357 2.30847 D68 -0.00028 0.00267 -0.00212 0.00000 -0.00270 -0.00298 D69 2.11099 0.00617 0.00546 0.00000 0.00487 2.11586 D70 -2.10602 0.00317 0.00131 0.00000 0.00124 -2.10478 D71 -2.11054 -0.00360 -0.00784 0.00000 -0.00806 -2.11860 D72 0.00072 -0.00011 -0.00026 0.00000 -0.00048 0.00024 D73 2.06690 -0.00311 -0.00441 0.00000 -0.00411 2.06279 D74 2.10734 0.00139 -0.00184 0.00000 -0.00238 2.10496 D75 -2.06458 0.00488 0.00575 0.00000 0.00520 -2.05938 D76 0.00160 0.00188 0.00160 0.00000 0.00156 0.00316 D77 0.98978 -0.06769 -0.08184 0.00000 -0.08137 0.90841 D78 -1.08036 -0.05104 -0.06236 0.00000 -0.06288 -1.14324 D79 3.09287 -0.04060 -0.03542 0.00000 -0.03631 3.05656 D80 -1.06789 0.10343 0.13676 0.00000 0.12974 -0.93815 D81 0.76763 0.09697 0.10393 0.00000 0.09929 0.86691 D82 -2.98355 0.02739 0.00930 0.00000 0.00809 -2.97546 Item Value Threshold Converged? Maximum Force 0.710534 0.000450 NO RMS Force 0.074472 0.000300 NO Maximum Displacement 0.877960 0.001800 NO RMS Displacement 0.168421 0.001200 NO Predicted change in Energy=-1.480713D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627983 0.352216 0.385416 2 6 0 0.990449 0.254380 0.150589 3 6 0 0.095499 2.705706 0.027447 4 6 0 -1.053607 1.675455 0.286693 5 1 0 -1.234319 -0.308743 -0.311344 6 1 0 -1.850036 1.779667 -0.486464 7 6 0 1.595912 0.943326 -1.245064 8 6 0 0.977884 2.482250 -1.278088 9 1 0 -0.262559 3.764305 0.016434 10 1 0 1.374354 -0.792949 0.236927 11 6 0 1.017942 2.496917 1.228543 12 1 0 1.871737 3.211596 1.159251 13 1 0 0.454072 2.734471 2.161266 14 6 0 1.534174 1.090784 1.298869 15 1 0 2.649264 1.082895 1.266088 16 1 0 1.224248 0.627699 2.265321 17 1 0 1.775132 3.201961 -1.212043 18 1 0 2.674908 0.911185 -1.158261 19 8 0 1.173832 0.266641 -2.648878 20 8 0 0.226896 2.007752 -2.613397 21 6 0 0.093674 0.746620 -2.755314 22 1 0 -0.309426 0.238448 -1.897659 23 1 0 -0.282983 0.412643 -3.771279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.638304 0.000000 3 C 2.488069 2.612489 0.000000 4 C 1.393508 2.493220 1.564951 0.000000 5 H 1.135774 2.340957 3.312114 2.080227 0.000000 6 H 2.071523 3.286441 2.215121 1.114868 2.184315 7 C 2.820211 1.670053 2.641308 3.146784 3.232602 8 C 3.143741 2.646636 1.591527 2.688200 3.690268 9 H 3.451382 3.729290 1.117568 2.249910 4.200176 10 H 2.311451 1.118809 3.730943 3.462728 2.709286 11 C 2.831904 2.488315 1.528765 2.419338 3.913522 12 H 3.876013 3.246412 2.166085 3.417415 4.919656 13 H 3.162219 3.237496 2.163928 2.628429 4.269147 14 C 2.460651 1.521104 2.508838 2.839533 3.495141 15 H 3.471286 2.163895 3.269474 3.875770 4.416691 16 H 2.653431 2.160121 3.255805 3.193961 3.682482 17 H 4.055600 3.340768 2.145640 3.546576 4.710955 18 H 3.688424 2.232013 3.358505 4.071096 4.181811 19 O 3.529986 2.805493 3.778168 3.945101 3.405043 20 O 3.530510 3.361093 2.734678 3.187575 3.577813 21 C 3.246618 3.080710 3.403201 3.381242 2.974952 22 H 2.307997 2.425953 3.155528 2.718490 1.916047 23 H 4.171425 4.126466 4.453281 4.319224 3.660134 6 7 8 9 10 6 H 0.000000 7 C 3.626224 0.000000 8 C 3.019508 1.658716 0.000000 9 H 2.590710 3.605997 2.204122 0.000000 10 H 4.187880 2.293476 3.630343 4.847336 0.000000 11 C 3.417747 2.977654 2.506994 2.171442 3.454497 12 H 4.313976 3.316905 2.696580 2.483291 4.139378 13 H 3.637450 4.014360 3.488145 2.484838 4.122219 14 C 3.887782 2.548951 2.980997 3.467074 2.168344 15 H 4.878589 2.726704 3.350305 4.150940 2.490655 16 H 4.283757 3.544088 4.006970 4.135987 2.480959 17 H 3.961216 2.265975 1.076081 2.444907 4.268424 18 H 4.656253 1.082958 2.315706 4.260154 2.557745 19 O 4.013609 1.614542 2.612735 4.626095 3.080715 20 O 2.981529 2.208970 1.603802 3.200165 4.157516 21 C 3.161150 2.139222 2.444675 4.112896 3.600544 22 H 2.596210 2.133787 2.660015 4.012183 2.907808 23 H 3.887727 3.192748 3.476933 5.057749 4.501770 11 12 13 14 15 11 C 0.000000 12 H 1.115586 0.000000 13 H 1.115507 1.800404 0.000000 14 C 1.499550 2.152041 2.147570 0.000000 15 H 2.159185 2.268772 2.889275 1.115600 0.000000 16 H 2.147429 2.884295 2.245549 1.115586 1.798983 17 H 2.650827 2.373281 3.652802 3.289348 3.375749 18 H 3.310123 3.362712 4.390415 2.714961 2.430558 19 O 4.475804 4.864327 5.453964 4.048921 4.262643 20 O 3.952915 4.288079 4.834991 4.225593 4.666223 21 C 4.448474 4.955949 5.315468 4.316235 4.776589 22 H 4.078691 4.789757 4.825757 3.787232 4.413188 23 H 5.570891 6.065236 6.413208 5.428475 5.867059 16 17 18 19 20 16 H 0.000000 17 H 4.361464 0.000000 18 H 3.729034 2.461736 0.000000 19 O 4.927703 3.322975 2.211471 0.000000 20 O 5.167316 2.405611 3.051663 1.982275 0.000000 21 C 5.147729 3.352266 3.039808 1.186782 1.276065 22 H 4.453546 3.687528 3.147305 1.662883 1.982513 23 H 6.225636 4.308808 3.978131 1.844834 2.035938 21 22 23 21 C 0.000000 22 H 1.075314 0.000000 23 H 1.133842 1.881886 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 -0.781319 0.490449 1.652426 2 6 0 -0.589982 1.293002 0.237032 3 6 0 -0.948432 -1.273477 -0.094321 4 6 0 -0.945373 -0.873478 1.418644 5 1 0 0.059434 0.663435 2.396196 6 1 0 -0.182640 -1.466223 1.975262 7 6 0 0.608469 0.744144 -0.788418 8 6 0 0.342190 -0.885923 -0.941111 9 1 0 -1.145467 -2.361432 -0.257079 10 1 0 -0.469851 2.395910 0.381595 11 6 0 -2.112160 -0.459215 -0.659863 12 1 0 -2.224375 -0.691631 -1.745184 13 1 0 -3.052885 -0.772579 -0.148791 14 6 0 -1.906346 1.014263 -0.472365 15 1 0 -1.913019 1.537221 -1.457775 16 1 0 -2.743117 1.433339 0.134860 17 1 0 0.098702 -1.126443 -1.961314 18 1 0 0.491286 1.291333 -1.715591 19 8 0 2.136868 0.898300 -0.291447 20 8 0 1.773377 -1.049576 -0.236054 21 6 0 2.179892 -0.041347 0.432199 22 1 0 1.462228 0.355009 1.128016 23 1 0 3.256118 -0.098238 0.784473 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0426949 1.0786076 1.0261039 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.2248668860 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\endo rerun\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998925 0.000804 0.045416 -0.009232 Ang= 5.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.181077151153 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 1.0048 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 0.039361812 0.047940421 -0.082159580 2 6 -0.032415699 -0.007574317 -0.009147520 3 6 -0.023213622 -0.006380573 0.000549012 4 6 0.047955200 -0.034669880 -0.069990164 5 1 0.009154816 -0.008716009 0.038058208 6 1 -0.014077268 0.013707883 0.031330251 7 6 -0.010841873 0.001295615 0.044355615 8 6 -0.027730534 -0.120569899 -0.003773412 9 1 -0.004384052 -0.006125410 -0.002561634 10 1 -0.008993851 0.006702953 -0.006777259 11 6 0.008660898 0.030512412 0.006019786 12 1 -0.002739029 0.000181428 0.004634190 13 1 0.002135426 0.002898720 -0.002109966 14 6 0.021038297 -0.017220512 0.004172161 15 1 -0.002501012 -0.001045748 0.004182575 16 1 0.003532204 -0.001110090 -0.001820040 17 1 -0.004470215 0.009493941 -0.032374313 18 1 0.000300997 -0.004763515 -0.012236805 19 8 0.360233115 -0.125007789 0.083468907 20 8 -0.012742054 0.253717977 0.035716129 21 6 -0.250438510 -0.036582323 -0.050941820 22 1 -0.084390455 -0.011858809 0.023294081 23 1 -0.013434593 0.015173524 -0.001888405 ------------------------------------------------------------------- Cartesian Forces: Max 0.360233115 RMS 0.069953440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.334403402 RMS 0.035711822 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 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.201 exceeds DXMaxT= 0.505 scaled by 0.840 Quartic linear search produced a step of 1.68052. Iteration 1 RMS(Cart)= 0.25272840 RMS(Int)= 0.03000028 Iteration 2 RMS(Cart)= 0.04807052 RMS(Int)= 0.00753161 Iteration 3 RMS(Cart)= 0.00118074 RMS(Int)= 0.00747168 Iteration 4 RMS(Cart)= 0.00000791 RMS(Int)= 0.00747168 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00747168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.09595 -0.05218 0.16516 0.00000 0.15886 3.25481 R2 2.63335 -0.01970 0.11136 0.00000 0.10431 2.73766 R3 2.14630 -0.02316 0.03377 0.00000 0.03377 2.18008 R4 3.15594 -0.05702 0.30361 0.00000 0.29731 3.45325 R5 2.11424 -0.00988 -0.00466 0.00000 -0.00466 2.10958 R6 2.87447 0.00322 -0.01118 0.00000 -0.01353 2.86094 R7 2.95733 -0.03213 0.01086 0.00000 0.01166 2.96899 R8 3.00755 -0.03295 0.14026 0.00000 0.15064 3.15819 R9 2.11190 -0.00437 -0.00730 0.00000 -0.00730 2.10459 R10 2.88895 0.01103 0.00573 0.00000 0.00739 2.89634 R11 2.10680 -0.01039 -0.01048 0.00000 -0.01048 2.09632 R12 3.13452 0.03679 0.28799 0.00000 0.29393 3.42845 R13 2.04649 -0.00054 0.02743 0.00000 0.02743 2.07393 R14 3.05104 -0.04586 0.25576 0.00000 0.24965 3.30069 R15 2.03350 0.00105 0.01287 0.00000 0.01287 2.04637 R16 3.03075 -0.04714 0.10426 0.00000 0.10702 3.13777 R17 2.10815 -0.00227 -0.00898 0.00000 -0.00898 2.09917 R18 2.10800 -0.00223 -0.00913 0.00000 -0.00913 2.09888 R19 2.83374 0.00700 -0.04952 0.00000 -0.05043 2.78331 R20 2.10818 -0.00262 -0.00895 0.00000 -0.00895 2.09923 R21 2.10815 -0.00210 -0.00896 0.00000 -0.00896 2.09919 R22 2.24269 0.33440 0.42607 0.00000 0.43501 2.67771 R23 2.41141 0.14331 0.37290 0.00000 0.37221 2.78362 R24 2.03205 0.05582 0.01125 0.00000 0.01125 2.04330 R25 2.14265 0.00169 0.13516 0.00000 0.13516 2.27781 A1 1.92653 0.01796 -0.05315 0.00000 -0.06171 1.86482 A2 1.98744 0.00226 0.11939 0.00000 0.12483 2.11227 A3 1.92419 0.00835 -0.00044 0.00000 -0.00057 1.92362 A4 2.04125 -0.02531 0.18550 0.00000 0.17951 2.22077 A5 1.96472 0.00815 -0.01209 0.00000 -0.02621 1.93851 A6 1.78450 0.01319 -0.09965 0.00000 -0.08836 1.69613 A7 1.90314 0.00328 -0.01718 0.00000 -0.02230 1.88084 A8 1.84880 0.01219 -0.06130 0.00000 -0.05841 1.79039 A9 1.91115 -0.01051 -0.00762 0.00000 -0.01052 1.90063 A10 2.03819 -0.02768 0.18324 0.00000 0.18400 2.22219 A11 1.97139 0.01103 -0.00370 0.00000 -0.01351 1.95789 A12 1.79568 0.01172 -0.08828 0.00000 -0.08372 1.71196 A13 1.87816 0.00414 -0.04604 0.00000 -0.05502 1.82314 A14 1.86583 0.01621 -0.04148 0.00000 -0.03541 1.83042 A15 1.90756 -0.01499 -0.01177 0.00000 -0.01555 1.89201 A16 1.99610 -0.00233 0.02571 0.00000 0.02495 2.02105 A17 1.93487 0.01520 0.01099 0.00000 0.00674 1.94161 A18 1.92637 0.00858 0.04920 0.00000 0.04464 1.97101 A19 1.83827 0.00551 -0.08638 0.00000 -0.07497 1.76330 A20 1.85666 0.01226 -0.05883 0.00000 -0.05809 1.79857 A21 2.04760 -0.02114 0.25518 0.00000 0.24899 2.29659 A22 1.98271 -0.00094 0.08022 0.00000 0.06947 2.05218 A23 1.84849 0.02011 -0.06505 0.00000 -0.06200 1.78649 A24 1.89412 -0.01579 -0.11569 0.00000 -0.10316 1.79096 A25 1.89706 -0.01193 -0.02592 0.00000 -0.04004 1.85702 A26 1.84057 0.02561 -0.07835 0.00000 -0.07993 1.76064 A27 2.05432 -0.03812 0.17103 0.00000 0.17593 2.23025 A28 1.92118 -0.02455 0.01618 0.00000 0.02589 1.94706 A29 1.48725 0.07546 0.14635 0.00000 0.13108 1.61833 A30 2.20918 -0.01884 -0.17070 0.00000 -0.17386 2.03532 A31 1.90234 0.00288 -0.00922 0.00000 -0.00902 1.89332 A32 1.89952 -0.00127 -0.01197 0.00000 -0.00884 1.89069 A33 1.95264 -0.00208 0.03816 0.00000 0.03262 1.98526 A34 1.87798 -0.00250 0.00239 0.00000 0.00132 1.87930 A35 1.91789 0.00322 -0.00676 0.00000 -0.00425 1.91363 A36 1.91186 -0.00031 -0.01386 0.00000 -0.01312 1.89875 A37 1.93601 -0.00517 0.01877 0.00000 0.00900 1.94502 A38 1.90839 0.00234 -0.00186 0.00000 0.00237 1.91076 A39 1.90331 0.00115 -0.00791 0.00000 -0.00638 1.89693 A40 1.92768 0.00511 0.00400 0.00000 0.00519 1.93287 A41 1.91159 -0.00058 -0.01353 0.00000 -0.00908 1.90251 A42 1.87571 -0.00280 -0.00018 0.00000 -0.00170 1.87401 A43 1.71773 -0.01916 0.10536 0.00000 0.10093 1.81867 A44 2.01959 -0.04061 0.01486 0.00000 0.01835 2.03794 A45 1.86995 -0.04553 -0.03443 0.00000 -0.04927 1.82067 A46 1.64940 0.05926 -0.02238 0.00000 -0.00949 1.63991 A47 1.83753 0.04030 0.18482 0.00000 0.17738 2.01491 A48 2.00147 -0.00995 -0.01175 0.00000 -0.01135 1.99012 A49 2.01024 -0.00991 -0.00260 0.00000 -0.00556 2.00468 A50 2.03861 -0.01730 -0.07566 0.00000 -0.07937 1.95924 D1 -0.93216 -0.01857 0.10528 0.00000 0.11836 -0.81380 D2 3.12699 -0.00802 -0.01474 0.00000 -0.00876 3.11823 D3 1.07805 -0.00707 0.06187 0.00000 0.05965 1.13770 D4 1.24291 0.00851 0.15326 0.00000 0.16189 1.40479 D5 -0.98113 0.01905 0.03324 0.00000 0.03477 -0.94636 D6 -3.03007 0.02001 0.10985 0.00000 0.10317 -2.92690 D7 -0.02995 0.00266 -0.03379 0.00000 -0.02943 -0.05938 D8 2.16152 0.02503 0.05966 0.00000 0.06042 2.22194 D9 -2.24076 -0.01966 -0.14949 0.00000 -0.14451 -2.38528 D10 -0.04930 0.00272 -0.05604 0.00000 -0.05466 -0.10396 D11 0.89098 0.00264 -0.10958 0.00000 -0.11269 0.77829 D12 3.00072 0.01041 -0.09349 0.00000 -0.09373 2.90699 D13 -1.15948 -0.01458 -0.11809 0.00000 -0.11607 -1.27555 D14 -3.13851 -0.00450 0.00401 0.00000 0.00490 -3.13361 D15 -1.02878 0.00326 0.02010 0.00000 0.02386 -1.00491 D16 1.09422 -0.02173 -0.00450 0.00000 0.00152 1.09573 D17 -1.08323 -0.00858 -0.04907 0.00000 -0.04616 -1.12939 D18 1.02651 -0.00081 -0.03298 0.00000 -0.02721 0.99930 D19 -3.13369 -0.02581 -0.05758 0.00000 -0.04955 3.09995 D20 -1.03615 0.01503 -0.05314 0.00000 -0.05637 -1.09252 D21 3.11690 0.01043 -0.06904 0.00000 -0.07051 3.04639 D22 1.07055 0.01181 -0.06320 0.00000 -0.06616 1.00438 D23 1.11020 -0.00184 0.08069 0.00000 0.07972 1.18991 D24 -1.01994 -0.00644 0.06479 0.00000 0.06558 -0.95436 D25 -3.06629 -0.00507 0.07063 0.00000 0.06992 -2.99637 D26 -3.12306 0.00338 0.02108 0.00000 0.01956 -3.10350 D27 1.02999 -0.00123 0.00518 0.00000 0.00542 1.03541 D28 -1.01636 0.00015 0.01101 0.00000 0.00977 -1.00659 D29 1.01300 0.02033 -0.01168 0.00000 -0.01587 0.99713 D30 -1.18292 -0.00545 -0.08369 0.00000 -0.08721 -1.27012 D31 -3.07849 0.01201 0.07126 0.00000 0.07062 -3.00787 D32 1.00878 -0.01377 -0.00076 0.00000 -0.00072 1.00806 D33 -1.02408 0.00653 -0.00029 0.00000 0.00103 -1.02305 D34 3.06319 -0.01925 -0.07231 0.00000 -0.07031 2.99288 D35 -0.96014 -0.02217 0.03242 0.00000 0.03198 -0.92815 D36 -3.01969 -0.00126 0.07098 0.00000 0.05778 -2.96190 D37 0.68891 0.04666 0.25039 0.00000 0.24881 0.93773 D38 3.08543 -0.01887 -0.06185 0.00000 -0.05827 3.02716 D39 1.02587 0.00204 -0.02329 0.00000 -0.03246 0.99341 D40 -1.54871 0.04995 0.15612 0.00000 0.15856 -1.39015 D41 1.03799 -0.01185 -0.00025 0.00000 0.00048 1.03847 D42 -1.02156 0.00906 0.03831 0.00000 0.02628 -0.99528 D43 2.68704 0.05698 0.21772 0.00000 0.21731 2.90435 D44 -3.11536 -0.00970 0.07189 0.00000 0.07298 -3.04238 D45 -1.07185 -0.01180 0.06273 0.00000 0.06475 -1.00710 D46 1.04324 -0.01438 0.06186 0.00000 0.06314 1.10639 D47 1.01156 0.00832 -0.07366 0.00000 -0.07761 0.93395 D48 3.05507 0.00623 -0.08282 0.00000 -0.08584 2.96923 D49 -1.11302 0.00365 -0.08369 0.00000 -0.08744 -1.20046 D50 -1.01642 0.00236 0.01111 0.00000 0.01062 -1.00580 D51 1.02709 0.00027 0.00195 0.00000 0.00239 1.02948 D52 -3.14100 -0.00231 0.00108 0.00000 0.00078 -3.14021 D53 0.02345 0.01124 0.02462 0.00000 0.01876 0.04221 D54 2.03123 0.02180 -0.07565 0.00000 -0.08427 1.94696 D55 -2.03006 0.02708 -0.20367 0.00000 -0.21058 -2.24064 D56 -2.00161 -0.00650 0.10505 0.00000 0.10329 -1.89833 D57 0.00617 0.00407 0.00478 0.00000 0.00025 0.00642 D58 2.22807 0.00935 -0.12323 0.00000 -0.12606 2.10201 D59 2.20433 0.00024 0.24306 0.00000 0.23429 2.43862 D60 -2.07108 0.01080 0.14280 0.00000 0.13126 -1.93982 D61 0.15082 0.01608 0.01478 0.00000 0.00495 0.15577 D62 1.39308 0.01438 0.05808 0.00000 0.06721 1.46029 D63 -0.65185 0.00516 0.06152 0.00000 0.06755 -0.58430 D64 -2.78665 0.00335 0.07428 0.00000 0.06736 -2.71929 D65 -1.53368 0.00766 -0.09835 0.00000 -0.13911 -1.67278 D66 0.36212 0.03044 -0.05934 0.00000 -0.05857 0.30355 D67 2.30847 0.05335 0.05642 0.00000 0.01625 2.32472 D68 -0.00298 0.00137 -0.00455 0.00000 -0.00678 -0.00976 D69 2.11586 0.00432 0.00819 0.00000 0.00595 2.12180 D70 -2.10478 0.00361 0.00208 0.00000 0.00141 -2.10338 D71 -2.11860 -0.00312 -0.01354 0.00000 -0.01433 -2.13293 D72 0.00024 -0.00017 -0.00080 0.00000 -0.00161 -0.00137 D73 2.06279 -0.00088 -0.00691 0.00000 -0.00615 2.05664 D74 2.10496 -0.00179 -0.00400 0.00000 -0.00574 2.09922 D75 -2.05938 0.00115 0.00873 0.00000 0.00698 -2.05240 D76 0.00316 0.00044 0.00263 0.00000 0.00244 0.00561 D77 0.90841 -0.00575 -0.13675 0.00000 -0.13321 0.77520 D78 -1.14324 -0.00672 -0.10567 0.00000 -0.10669 -1.24993 D79 3.05656 -0.01935 -0.06102 0.00000 -0.06465 2.99190 D80 -0.93815 0.02243 0.21803 0.00000 0.19414 -0.74401 D81 0.86691 0.06327 0.16685 0.00000 0.15287 1.01978 D82 -2.97546 0.00890 0.01359 0.00000 0.00842 -2.96704 Item Value Threshold Converged? Maximum Force 0.334403 0.000450 NO RMS Force 0.035712 0.000300 NO Maximum Displacement 1.558916 0.001800 NO RMS Displacement 0.291083 0.001200 NO Predicted change in Energy=-3.358584D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704546 0.331780 0.862993 2 6 0 0.927153 0.189604 0.330171 3 6 0 0.011204 2.655065 0.064045 4 6 0 -1.105665 1.703484 0.625763 5 1 0 -1.518784 -0.392740 0.484856 6 1 0 -2.048017 1.751589 0.042447 7 6 0 1.633794 0.795676 -1.242298 8 6 0 0.904423 2.454322 -1.334139 9 1 0 -0.318915 3.718261 0.032873 10 1 0 1.317660 -0.841665 0.503987 11 6 0 1.023425 2.495894 1.203859 12 1 0 1.866752 3.196760 1.026262 13 1 0 0.530440 2.795111 2.153090 14 6 0 1.541426 1.124884 1.349946 15 1 0 2.647492 1.109207 1.247998 16 1 0 1.296803 0.752238 2.367427 17 1 0 1.653967 3.226020 -1.210349 18 1 0 2.715577 0.725037 -1.071387 19 8 0 1.468851 0.223336 -2.884249 20 8 0 0.339225 2.206723 -2.875662 21 6 0 0.261224 0.810063 -3.337265 22 1 0 -0.364279 0.177549 -2.722602 23 1 0 0.029852 0.677027 -4.512712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.722369 0.000000 3 C 2.558958 2.643537 0.000000 4 C 1.448705 2.551775 1.571124 0.000000 5 H 1.153647 2.519059 3.436140 2.141186 0.000000 6 H 2.119921 3.372569 2.248805 1.109324 2.252545 7 C 3.180453 1.827381 2.792250 3.437790 3.786046 8 C 3.452731 2.810585 1.671244 2.906101 4.157696 9 H 3.508000 3.753997 1.113703 2.242726 4.306310 10 H 2.365412 1.116344 3.758656 3.516406 2.871813 11 C 2.790243 2.468111 1.532678 2.344169 3.914587 12 H 3.853094 3.226511 2.159249 3.350453 4.963817 13 H 3.042620 3.204541 2.157157 2.490224 4.140618 14 C 2.431157 1.513942 2.517256 2.804694 3.523698 15 H 3.462482 2.155839 3.277414 3.850524 4.494006 16 H 2.538800 2.145602 3.252551 3.116106 3.575273 17 H 4.270592 3.481563 2.156094 3.647601 5.102499 18 H 3.948888 2.334419 3.511104 4.294132 4.647701 19 O 4.333271 3.259919 4.090292 4.597734 4.544929 20 O 4.310732 3.832987 2.991737 3.821117 4.637077 21 C 4.336315 3.778692 3.877558 4.286278 4.384492 22 H 3.605004 3.314719 3.747596 3.753622 3.456283 23 H 5.436610 4.949368 4.985949 5.361616 5.340258 6 7 8 9 10 6 H 0.000000 7 C 4.014981 0.000000 8 C 3.332525 1.814255 0.000000 9 H 2.618718 3.739069 2.227738 0.000000 10 H 4.273847 2.414609 3.796445 4.867571 0.000000 11 C 3.366990 3.040884 2.541126 2.160385 3.422820 12 H 4.287404 3.311470 2.654955 2.456812 4.108911 13 H 3.491732 4.091918 3.523744 2.463520 4.070060 14 C 3.871229 2.614697 3.062269 3.452702 2.152448 15 H 4.890176 2.706928 3.393385 4.133191 2.475461 16 H 4.194289 3.625681 4.092999 4.105847 2.452217 17 H 4.177096 2.430638 1.082894 2.383309 4.426976 18 H 4.998626 1.097476 2.517885 4.403058 2.624982 19 O 4.823844 1.746649 2.774657 4.890829 3.554888 20 O 3.797556 2.516911 1.660436 3.343273 4.655323 21 C 4.200181 2.504604 2.670169 4.489098 4.312711 22 H 3.599732 2.562358 2.953155 4.486796 3.778702 23 H 5.120712 3.644491 3.745260 5.480244 5.397420 11 12 13 14 15 11 C 0.000000 12 H 1.110835 0.000000 13 H 1.110678 1.793542 0.000000 14 C 1.472866 2.122093 2.111111 0.000000 15 H 2.135988 2.239777 2.853660 1.110866 0.000000 16 H 2.113992 2.845918 2.192392 1.110843 1.790226 17 H 2.599821 2.246901 3.572215 3.313994 3.392855 18 H 3.343061 3.351127 4.411041 2.720545 2.351972 19 O 4.698463 4.928658 5.733187 4.329719 4.387417 20 O 4.146594 4.305639 5.066667 4.524537 4.851517 21 C 4.903548 5.226319 5.844390 4.869084 5.177683 22 H 4.766292 5.305385 5.605758 4.595084 5.069952 23 H 6.080678 6.356374 7.012117 6.070930 6.342287 16 17 18 19 20 16 H 0.000000 17 H 4.364361 0.000000 18 H 3.720094 2.720523 0.000000 19 O 5.281045 3.442720 2.256656 0.000000 20 O 5.524714 2.353887 3.331344 2.282533 0.000000 21 C 5.798213 3.507186 3.341448 1.416981 1.473031 22 H 5.384965 3.956438 3.537197 1.840813 2.153112 23 H 6.996222 4.476685 4.365563 2.220010 2.261771 21 22 23 21 C 0.000000 22 H 1.081267 0.000000 23 H 1.205366 1.899819 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.516849 0.432439 1.639858 2 6 0 -0.842885 1.308052 0.318636 3 6 0 -0.948577 -1.288376 -0.166832 4 6 0 -1.478799 -0.969666 1.277369 5 1 0 -1.120267 0.577538 2.713436 6 1 0 -0.982204 -1.574755 2.063410 7 6 0 0.696481 0.927840 -0.589723 8 6 0 0.530101 -0.864046 -0.819912 9 1 0 -1.071720 -2.362952 -0.432269 10 1 0 -0.859937 2.406858 0.514998 11 6 0 -1.976968 -0.473372 -0.958844 12 1 0 -1.818459 -0.663563 -2.041737 13 1 0 -2.991417 -0.841838 -0.696678 14 6 0 -1.915625 0.974603 -0.696284 15 1 0 -1.724996 1.537008 -1.635104 16 1 0 -2.897142 1.312441 -0.300732 17 1 0 0.374405 -1.118745 -1.860848 18 1 0 0.621773 1.563757 -1.481060 19 8 0 2.376984 1.092920 -0.143134 20 8 0 2.040405 -1.163980 -0.198565 21 6 0 2.658838 -0.085499 0.591523 22 1 0 2.076911 0.220647 1.449878 23 1 0 3.819633 -0.259765 0.865555 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8910283 0.8740352 0.8227779 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 367.7574182209 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\endo rerun\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997591 -0.022739 0.064467 -0.011790 Ang= -7.96 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) = 0.215123962081 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 1.0059 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 0.017966401 0.077877554 -0.116914831 2 6 -0.034387600 -0.005693361 -0.009483072 3 6 -0.009919625 -0.012193778 -0.007240809 4 6 0.046696598 -0.089642800 -0.075398976 5 1 0.033100080 0.006715741 0.033829556 6 1 -0.003214702 0.016360733 0.030089889 7 6 -0.066407787 0.040233891 -0.001906700 8 6 -0.016857502 -0.132949117 -0.015058795 9 1 -0.006206650 -0.005665956 -0.004345049 10 1 -0.011715574 0.007648583 -0.012626909 11 6 0.007553818 0.049141959 -0.002941467 12 1 0.000403200 0.003914195 0.004703841 13 1 0.000397347 0.006304703 0.001197896 14 6 0.027482707 -0.031378126 -0.001800856 15 1 0.001676628 -0.001054738 0.004222464 16 1 0.003978653 -0.004147596 0.002489461 17 1 -0.002570365 -0.000754045 -0.027288579 18 1 -0.014446272 -0.000060717 -0.012463955 19 8 0.025746956 0.029482305 0.088320757 20 8 0.008124916 0.014898237 0.058130933 21 6 0.008841485 0.004885182 0.015590802 22 1 -0.036528549 0.007547191 0.000105262 23 1 0.020285836 0.018529959 0.048789136 ------------------------------------------------------------------- Cartesian Forces: Max 0.132949117 RMS 0.035923780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.113620478 RMS 0.023695253 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 4 3 ITU= 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.62460. Iteration 1 RMS(Cart)= 0.18394258 RMS(Int)= 0.01249400 Iteration 2 RMS(Cart)= 0.01584717 RMS(Int)= 0.00106379 Iteration 3 RMS(Cart)= 0.00013085 RMS(Int)= 0.00105454 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00105454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.25481 -0.08151 -0.09922 0.00000 -0.09822 3.15658 R2 2.73766 -0.07303 -0.06515 0.00000 -0.06415 2.67350 R3 2.18008 -0.03867 -0.02110 0.00000 -0.02110 2.15898 R4 3.45325 -0.09674 -0.18570 0.00000 -0.18480 3.26845 R5 2.10958 -0.01313 0.00291 0.00000 0.00291 2.11249 R6 2.86094 0.00710 0.00845 0.00000 0.00895 2.86989 R7 2.96899 -0.04103 -0.00729 0.00000 -0.00750 2.96150 R8 3.15819 -0.06714 -0.09409 0.00000 -0.09582 3.06237 R9 2.10459 -0.00345 0.00456 0.00000 0.00456 2.10916 R10 2.89634 0.00900 -0.00462 0.00000 -0.00477 2.89157 R11 2.09632 -0.01238 0.00654 0.00000 0.00654 2.10286 R12 3.42845 -0.07072 -0.18359 0.00000 -0.18470 3.24375 R13 2.07393 -0.01618 -0.01714 0.00000 -0.01714 2.05679 R14 3.30069 -0.11362 -0.15593 0.00000 -0.15504 3.14565 R15 2.04637 -0.00544 -0.00804 0.00000 -0.00804 2.03833 R16 3.13777 -0.10430 -0.06685 0.00000 -0.06728 3.07049 R17 2.09917 0.00202 0.00561 0.00000 0.00561 2.10478 R18 2.09888 0.00255 0.00570 0.00000 0.00570 2.10458 R19 2.78331 0.02644 0.03150 0.00000 0.03196 2.81527 R20 2.09923 0.00130 0.00559 0.00000 0.00559 2.10482 R21 2.09919 0.00280 0.00560 0.00000 0.00560 2.10479 R22 2.67771 -0.00052 -0.27171 0.00000 -0.27316 2.40455 R23 2.78362 -0.04798 -0.23248 0.00000 -0.23230 2.55133 R24 2.04330 0.01678 -0.00703 0.00000 -0.00703 2.03627 R25 2.27781 -0.05352 -0.08442 0.00000 -0.08442 2.19339 A1 1.86482 0.02264 0.03854 0.00000 0.03985 1.90468 A2 2.11227 -0.00609 -0.07797 0.00000 -0.07882 2.03345 A3 1.92362 0.00110 0.00035 0.00000 0.00029 1.92391 A4 2.22077 -0.03675 -0.11212 0.00000 -0.11122 2.10955 A5 1.93851 0.00947 0.01637 0.00000 0.01835 1.95686 A6 1.69613 0.02665 0.05519 0.00000 0.05351 1.74965 A7 1.88084 0.01113 0.01393 0.00000 0.01462 1.89546 A8 1.79039 0.00099 0.03648 0.00000 0.03601 1.82640 A9 1.90063 -0.00906 0.00657 0.00000 0.00714 1.90777 A10 2.22219 -0.03893 -0.11493 0.00000 -0.11500 2.10719 A11 1.95789 0.00997 0.00844 0.00000 0.00982 1.96770 A12 1.71196 0.02596 0.05229 0.00000 0.05163 1.76359 A13 1.82314 0.01222 0.03436 0.00000 0.03569 1.85883 A14 1.83042 0.00526 0.02212 0.00000 0.02106 1.85148 A15 1.89201 -0.01356 0.00971 0.00000 0.01042 1.90243 A16 2.02105 0.00105 -0.01559 0.00000 -0.01548 2.00558 A17 1.94161 0.00642 -0.00421 0.00000 -0.00365 1.93795 A18 1.97101 0.00621 -0.02788 0.00000 -0.02721 1.94380 A19 1.76330 0.01841 0.04683 0.00000 0.04528 1.80858 A20 1.79857 0.00877 0.03628 0.00000 0.03626 1.83484 A21 2.29659 -0.02911 -0.15552 0.00000 -0.15478 2.14181 A22 2.05218 -0.00178 -0.04339 0.00000 -0.04214 2.01004 A23 1.78649 0.00051 0.03872 0.00000 0.03855 1.82503 A24 1.79096 0.00193 0.06444 0.00000 0.06266 1.85362 A25 1.85702 0.00062 0.02501 0.00000 0.02718 1.88419 A26 1.76064 0.01888 0.04992 0.00000 0.05000 1.81064 A27 2.23025 -0.02697 -0.10988 0.00000 -0.11060 2.11965 A28 1.94706 -0.00591 -0.01617 0.00000 -0.01729 1.92977 A29 1.61833 0.02247 -0.08187 0.00000 -0.07969 1.53864 A30 2.03532 -0.00840 0.10859 0.00000 0.10882 2.14415 A31 1.89332 0.00640 0.00563 0.00000 0.00562 1.89895 A32 1.89069 0.00414 0.00552 0.00000 0.00506 1.89575 A33 1.98526 -0.01818 -0.02037 0.00000 -0.01960 1.96566 A34 1.87930 -0.00567 -0.00083 0.00000 -0.00068 1.87862 A35 1.91363 0.01022 0.00266 0.00000 0.00227 1.91591 A36 1.89875 0.00345 0.00819 0.00000 0.00812 1.90687 A37 1.94502 -0.01160 -0.00562 0.00000 -0.00415 1.94086 A38 1.91076 0.00523 -0.00148 0.00000 -0.00213 1.90863 A39 1.89693 0.00154 0.00399 0.00000 0.00376 1.90070 A40 1.93287 0.00696 -0.00324 0.00000 -0.00344 1.92943 A41 1.90251 0.00235 0.00567 0.00000 0.00502 1.90753 A42 1.87401 -0.00432 0.00106 0.00000 0.00129 1.87529 A43 1.81867 -0.01574 -0.06304 0.00000 -0.06288 1.75579 A44 2.03794 -0.02697 -0.01146 0.00000 -0.01217 2.02577 A45 1.82067 0.00564 0.03078 0.00000 0.03298 1.85366 A46 1.63991 0.03637 0.00593 0.00000 0.00418 1.64409 A47 2.01491 -0.00855 -0.11079 0.00000 -0.10993 1.90498 A48 1.99012 -0.00498 0.00709 0.00000 0.00702 1.99714 A49 2.00468 -0.02083 0.00347 0.00000 0.00371 2.00840 A50 1.95924 0.00259 0.04958 0.00000 0.05012 2.00936 D1 -0.81380 -0.01004 -0.07393 0.00000 -0.07582 -0.88961 D2 3.11823 0.00372 0.00547 0.00000 0.00468 3.12291 D3 1.13770 -0.00173 -0.03725 0.00000 -0.03692 1.10077 D4 1.40479 0.00872 -0.10111 0.00000 -0.10238 1.30242 D5 -0.94636 0.02248 -0.02172 0.00000 -0.02188 -0.96824 D6 -2.92690 0.01704 -0.06444 0.00000 -0.06348 -2.99038 D7 -0.05938 -0.00062 0.01838 0.00000 0.01768 -0.04170 D8 2.22194 0.01558 -0.03774 0.00000 -0.03792 2.18402 D9 -2.38528 -0.01139 0.09026 0.00000 0.08953 -2.29575 D10 -0.10396 0.00482 0.03414 0.00000 0.03393 -0.07003 D11 0.77829 0.00486 0.07038 0.00000 0.07120 0.84949 D12 2.90699 0.01347 0.05854 0.00000 0.05874 2.96573 D13 -1.27555 0.00372 0.07250 0.00000 0.07255 -1.20300 D14 -3.13361 -0.00827 -0.00306 0.00000 -0.00307 -3.13668 D15 -1.00491 0.00033 -0.01490 0.00000 -0.01553 -1.02044 D16 1.09573 -0.00942 -0.00095 0.00000 -0.00172 1.09401 D17 -1.12939 -0.01360 0.02883 0.00000 0.02863 -1.10076 D18 0.99930 -0.00499 0.01699 0.00000 0.01617 1.01547 D19 3.09995 -0.01474 0.03095 0.00000 0.02998 3.12993 D20 -1.09252 0.02173 0.03521 0.00000 0.03570 -1.05683 D21 3.04639 0.01708 0.04404 0.00000 0.04428 3.09067 D22 1.00438 0.01846 0.04133 0.00000 0.04179 1.04617 D23 1.18991 -0.00706 -0.04979 0.00000 -0.04967 1.14025 D24 -0.95436 -0.01171 -0.04096 0.00000 -0.04108 -0.99544 D25 -2.99637 -0.01033 -0.04367 0.00000 -0.04357 -3.03994 D26 -3.10350 0.00237 -0.01222 0.00000 -0.01204 -3.11554 D27 1.03541 -0.00227 -0.00339 0.00000 -0.00346 1.03196 D28 -1.00659 -0.00089 -0.00610 0.00000 -0.00595 -1.01254 D29 0.99713 0.00996 0.00991 0.00000 0.01036 1.00749 D30 -1.27012 -0.00656 0.05447 0.00000 0.05486 -1.21527 D31 -3.00787 -0.00168 -0.04411 0.00000 -0.04407 -3.05194 D32 1.00806 -0.01819 0.00045 0.00000 0.00043 1.00849 D33 -1.02305 -0.00049 -0.00064 0.00000 -0.00079 -1.02384 D34 2.99288 -0.01701 0.04391 0.00000 0.04370 3.03659 D35 -0.92815 -0.00842 -0.01998 0.00000 -0.01971 -0.94786 D36 -2.96190 -0.01015 -0.03609 0.00000 -0.03412 -2.99602 D37 0.93773 0.00843 -0.15541 0.00000 -0.15556 0.78217 D38 3.02716 0.00115 0.03639 0.00000 0.03609 3.06325 D39 0.99341 -0.00058 0.02028 0.00000 0.02168 1.01509 D40 -1.39015 0.01799 -0.09904 0.00000 -0.09976 -1.48991 D41 1.03847 0.00913 -0.00030 0.00000 -0.00031 1.03816 D42 -0.99528 0.00741 -0.01642 0.00000 -0.01472 -1.01000 D43 2.90435 0.02598 -0.13573 0.00000 -0.13616 2.76819 D44 -3.04238 -0.01715 -0.04558 0.00000 -0.04575 -3.08813 D45 -1.00710 -0.01819 -0.04044 0.00000 -0.04074 -1.04784 D46 1.10639 -0.02271 -0.03944 0.00000 -0.03962 1.06677 D47 0.93395 0.01159 0.04847 0.00000 0.04908 0.98303 D48 2.96923 0.01055 0.05362 0.00000 0.05409 3.02332 D49 -1.20046 0.00603 0.05462 0.00000 0.05522 -1.14525 D50 -1.00580 0.00094 -0.00663 0.00000 -0.00656 -1.01236 D51 1.02948 -0.00010 -0.00149 0.00000 -0.00155 1.02793 D52 -3.14021 -0.00462 -0.00049 0.00000 -0.00042 -3.14064 D53 0.04221 0.00515 -0.01172 0.00000 -0.01103 0.03118 D54 1.94696 0.02481 0.05264 0.00000 0.05383 2.00079 D55 -2.24064 0.02467 0.13153 0.00000 0.13263 -2.10801 D56 -1.89833 -0.01635 -0.06451 0.00000 -0.06437 -1.96270 D57 0.00642 0.00332 -0.00016 0.00000 0.00048 0.00690 D58 2.10201 0.00317 0.07874 0.00000 0.07928 2.18130 D59 2.43862 -0.01824 -0.14634 0.00000 -0.14528 2.29334 D60 -1.93982 0.00143 -0.08198 0.00000 -0.08043 -2.02024 D61 0.15577 0.00129 -0.00309 0.00000 -0.00162 0.15415 D62 1.46029 0.00739 -0.04198 0.00000 -0.04325 1.41704 D63 -0.58430 -0.00056 -0.04219 0.00000 -0.04317 -0.62747 D64 -2.71929 0.00042 -0.04207 0.00000 -0.04119 -2.76049 D65 -1.67278 0.00132 0.08689 0.00000 0.09297 -1.57981 D66 0.30355 0.01119 0.03658 0.00000 0.03636 0.33991 D67 2.32472 0.01489 -0.01015 0.00000 -0.00508 2.31964 D68 -0.00976 -0.00029 0.00423 0.00000 0.00457 -0.00519 D69 2.12180 0.00324 -0.00371 0.00000 -0.00338 2.11842 D70 -2.10338 0.00350 -0.00088 0.00000 -0.00078 -2.10416 D71 -2.13293 -0.00353 0.00895 0.00000 0.00908 -2.12385 D72 -0.00137 -0.00001 0.00101 0.00000 0.00114 -0.00023 D73 2.05664 0.00026 0.00384 0.00000 0.00374 2.06037 D74 2.09922 -0.00452 0.00358 0.00000 0.00385 2.10307 D75 -2.05240 -0.00099 -0.00436 0.00000 -0.00410 -2.05650 D76 0.00561 -0.00073 -0.00153 0.00000 -0.00150 0.00410 D77 0.77520 0.01718 0.08320 0.00000 0.08276 0.85796 D78 -1.24993 0.00973 0.06664 0.00000 0.06678 -1.18314 D79 2.99190 -0.01122 0.04038 0.00000 0.04100 3.03291 D80 -0.74401 -0.01306 -0.12126 0.00000 -0.11808 -0.86209 D81 1.01978 0.02983 -0.09548 0.00000 -0.09360 0.92618 D82 -2.96704 0.00767 -0.00526 0.00000 -0.00462 -2.97167 Item Value Threshold Converged? Maximum Force 0.113620 0.000450 NO RMS Force 0.023695 0.000300 NO Maximum Displacement 0.987882 0.001800 NO RMS Displacement 0.183030 0.001200 NO Predicted change in Energy=-1.205694D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.661583 0.340865 0.559819 2 6 0 0.969739 0.229561 0.218346 3 6 0 0.067685 2.691163 0.040627 4 6 0 -1.075588 1.685552 0.411642 5 1 0 -1.353955 -0.352702 -0.027424 6 1 0 -1.930639 1.764570 -0.296129 7 6 0 1.617804 0.891437 -1.242275 8 6 0 0.958915 2.475563 -1.295550 9 1 0 -0.279658 3.751698 0.022351 10 1 0 1.354907 -0.812901 0.339109 11 6 0 1.021405 2.499562 1.221761 12 1 0 1.872890 3.209498 1.114429 13 1 0 0.481536 2.759610 2.160500 14 6 0 1.537092 1.105458 1.321659 15 1 0 2.649474 1.095169 1.265970 16 1 0 1.248124 0.675972 2.307865 17 1 0 1.739834 3.214043 -1.204594 18 1 0 2.698364 0.843428 -1.120957 19 8 0 1.289965 0.250947 -2.743343 20 8 0 0.274876 2.086627 -2.717137 21 6 0 0.150063 0.767107 -2.974177 22 1 0 -0.348237 0.207458 -2.199837 23 1 0 -0.173949 0.505539 -4.057599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.670391 0.000000 3 C 2.515013 2.627692 0.000000 4 C 1.414757 2.518062 1.567156 0.000000 5 H 1.142483 2.408108 3.360179 2.103508 0.000000 6 H 2.090475 3.321615 2.228290 1.112787 2.210794 7 C 2.957411 1.729590 2.699577 3.258899 3.443123 8 C 3.259654 2.708601 1.620538 2.770889 3.867375 9 H 3.473978 3.742307 1.116117 2.248114 4.242958 10 H 2.333692 1.117884 3.744928 3.486378 2.772013 11 C 2.816130 2.482421 1.530154 2.390876 3.916402 12 H 3.867842 3.240165 2.163443 3.392616 4.940205 13 H 3.117567 3.226678 2.160976 2.576187 4.224040 14 C 2.449321 1.518678 2.512898 2.826789 3.507763 15 H 3.468533 2.160625 3.273269 3.867107 4.449341 16 H 2.610544 2.154732 3.254965 3.164577 3.644524 17 H 4.139458 3.394840 2.149433 3.588190 4.866100 18 H 3.790360 2.271279 3.418168 4.159417 4.364382 19 O 3.837644 2.979028 3.898604 4.196173 3.838088 20 O 3.829241 3.542399 2.830840 3.431308 3.979695 21 C 3.650970 3.339615 3.577404 3.716118 3.492763 22 H 2.780591 2.754117 3.370676 3.087657 2.458582 23 H 4.646015 4.434850 4.650892 4.709512 4.286176 6 7 8 9 10 6 H 0.000000 7 C 3.774785 0.000000 8 C 3.139088 1.716516 0.000000 9 H 2.603045 3.657969 2.213469 0.000000 10 H 4.223942 2.339798 3.693631 4.858776 0.000000 11 C 3.399818 3.002204 2.518201 2.167763 3.444228 12 H 4.306311 3.315498 2.679927 2.473879 4.129058 13 H 3.583812 4.044755 3.500407 2.476961 4.104031 14 C 3.882888 2.574116 3.010193 3.462856 2.163029 15 H 4.885251 2.719768 3.365243 4.145305 2.485097 16 H 4.250925 3.575833 4.038164 4.125262 2.470657 17 H 4.049525 2.326115 1.078639 2.423389 4.329834 18 H 4.791295 1.088408 2.391658 4.316689 2.584588 19 O 4.318819 1.664606 2.674811 4.729486 3.261518 20 O 3.290790 2.325329 1.624836 3.253424 4.349065 21 C 3.534996 2.273590 2.528013 4.251073 3.863410 22 H 2.924500 2.291303 2.769599 4.183833 3.223054 23 H 4.338177 3.359368 3.576771 5.214855 4.838049 11 12 13 14 15 11 C 0.000000 12 H 1.113803 0.000000 13 H 1.113694 1.797924 0.000000 14 C 1.489778 2.140722 2.134027 0.000000 15 H 2.150553 2.257529 2.875848 1.113823 0.000000 16 H 2.134597 2.869386 2.225066 1.113806 1.795843 17 H 2.629415 2.322841 3.621282 3.296846 3.379462 18 H 3.323146 3.358071 4.399322 2.717276 2.400663 19 O 4.566229 4.896451 5.567281 4.161191 4.316893 20 O 4.030228 4.300626 4.928180 4.343703 4.742030 21 C 4.622395 5.064593 5.517685 4.526869 4.932902 22 H 4.340160 4.992995 5.120013 4.094118 4.667560 23 H 5.768591 6.184724 6.646446 5.676617 6.054731 16 17 18 19 20 16 H 0.000000 17 H 4.361302 0.000000 18 H 3.726669 2.558435 0.000000 19 O 5.069231 3.368987 2.228623 0.000000 20 O 5.309219 2.388505 3.156997 2.097811 0.000000 21 C 5.395740 3.412666 3.151839 1.272432 1.350103 22 H 4.804920 3.793429 3.293967 1.726556 2.046251 23 H 6.524605 4.374723 4.121677 1.983716 2.120877 21 22 23 21 C 0.000000 22 H 1.077549 0.000000 23 H 1.160692 1.889579 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061540 0.480466 1.666770 2 6 0 -0.685337 1.303635 0.262822 3 6 0 -0.946063 -1.282432 -0.123243 4 6 0 -1.152641 -0.902559 1.383078 5 1 0 -0.372356 0.655816 2.560943 6 1 0 -0.479984 -1.491406 2.045715 7 6 0 0.647420 0.812239 -0.723975 8 6 0 0.418467 -0.879887 -0.899231 9 1 0 -1.115282 -2.367659 -0.321651 10 1 0 -0.619699 2.407477 0.426801 11 6 0 -2.064300 -0.474631 -0.785341 12 1 0 -2.070167 -0.697256 -1.876652 13 1 0 -3.040581 -0.809944 -0.367305 14 6 0 -1.915840 0.992150 -0.570980 15 1 0 -1.845112 1.524661 -1.546700 16 1 0 -2.816830 1.380020 -0.043405 17 1 0 0.211481 -1.129743 -1.927914 18 1 0 0.549904 1.389955 -1.641236 19 8 0 2.232148 0.972422 -0.240349 20 8 0 1.877031 -1.094973 -0.216280 21 6 0 2.356079 -0.055324 0.499556 22 1 0 1.683549 0.311462 1.257371 23 1 0 3.464176 -0.154916 0.830325 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9698540 0.9945225 0.9447463 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 378.6402776192 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\endo rerun\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999612 -0.006194 0.026648 -0.005241 Ang= -3.19 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999124 0.016631 -0.037806 0.006792 Ang= 4.80 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) = 0.146835516791 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 1.0040 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 0.033485565 0.061285971 -0.098931133 2 6 -0.035059317 -0.004663474 -0.015140426 3 6 -0.017511011 -0.010193152 -0.004033224 4 6 0.050020102 -0.057632906 -0.074520474 5 1 0.018519758 -0.002115330 0.038900864 6 1 -0.009829665 0.014574873 0.031310981 7 6 -0.044306357 0.015580951 0.024293519 8 6 -0.025591210 -0.131503533 -0.009059937 9 1 -0.005015238 -0.006006037 -0.003266427 10 1 -0.010094179 0.007485386 -0.009112616 11 6 0.008441090 0.037206690 0.003127173 12 1 -0.001584857 0.001574145 0.004800281 13 1 0.001441668 0.004053920 -0.000865012 14 6 0.023361867 -0.022162848 0.001646927 15 1 -0.000955217 -0.001019463 0.004297812 16 1 0.003623920 -0.002339748 -0.000299348 17 1 -0.003810406 0.005325649 -0.030440963 18 1 -0.005966549 -0.002784504 -0.012104856 19 8 0.194929927 -0.044754713 0.100546310 20 8 -0.001115855 0.137370054 0.050826545 21 6 -0.112809830 -0.016238142 -0.032619157 22 1 -0.064097150 -0.002297406 0.011285401 23 1 0.003922945 0.019253617 0.019357761 ------------------------------------------------------------------- Cartesian Forces: Max 0.194929927 RMS 0.046095280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.170524710 RMS 0.024647288 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00588 0.00852 0.01309 0.01977 0.02065 Eigenvalues --- 0.02849 0.03104 0.03171 0.03662 0.04032 Eigenvalues --- 0.04396 0.04689 0.04975 0.05043 0.05143 Eigenvalues --- 0.05357 0.05639 0.05994 0.06082 0.06631 Eigenvalues --- 0.07127 0.08098 0.08253 0.08328 0.08613 Eigenvalues --- 0.08889 0.09470 0.09793 0.09913 0.10154 Eigenvalues --- 0.11733 0.12136 0.13016 0.13654 0.13775 Eigenvalues --- 0.17811 0.18283 0.19706 0.24025 0.25093 Eigenvalues --- 0.25924 0.26233 0.27017 0.27438 0.28472 Eigenvalues --- 0.29420 0.29854 0.31455 0.31461 0.31575 Eigenvalues --- 0.31581 0.31582 0.31582 0.31582 0.31593 Eigenvalues --- 0.33014 0.37042 0.37230 0.37230 0.38908 Eigenvalues --- 0.52300 0.91966 2.23438 RFO step: Lambda=-1.68192520D-01 EMin= 5.87531571D-03 Quartic linear search produced a step of -0.00648. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.974 Iteration 1 RMS(Cart)= 0.09293825 RMS(Int)= 0.00340551 Iteration 2 RMS(Cart)= 0.00369769 RMS(Int)= 0.00125513 Iteration 3 RMS(Cart)= 0.00001523 RMS(Int)= 0.00125507 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00125507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15658 -0.06772 -0.00039 -0.15085 -0.15046 3.00612 R2 2.67350 -0.04511 -0.00026 -0.06340 -0.06283 2.61067 R3 2.15898 -0.02993 -0.00008 -0.05861 -0.05869 2.10029 R4 3.26845 -0.07960 -0.00073 -0.15027 -0.15086 3.11759 R5 2.11249 -0.01144 0.00001 -0.02356 -0.02355 2.08895 R6 2.86989 0.00493 0.00003 0.01899 0.01890 2.88878 R7 2.96150 -0.03698 -0.00003 -0.08827 -0.08842 2.87307 R8 3.06237 -0.04868 -0.00036 -0.09493 -0.09564 2.96673 R9 2.10916 -0.00409 0.00002 -0.00870 -0.00868 2.10047 R10 2.89157 0.01007 -0.00002 0.03057 0.03036 2.92193 R11 2.10286 -0.01133 0.00003 -0.02359 -0.02357 2.07930 R12 3.24375 -0.01770 -0.00071 -0.07623 -0.07605 3.16770 R13 2.05679 -0.00715 -0.00007 -0.01168 -0.01175 2.04504 R14 3.14565 -0.08329 -0.00061 -0.15353 -0.15503 2.99062 R15 2.03833 -0.00168 -0.00003 -0.00242 -0.00246 2.03588 R16 3.07049 -0.07467 -0.00026 -0.17171 -0.17076 2.89973 R17 2.10478 -0.00067 0.00002 -0.00174 -0.00172 2.10306 R18 2.10458 -0.00048 0.00002 -0.00135 -0.00132 2.10325 R19 2.81527 0.01424 0.00012 0.05184 0.05150 2.86677 R20 2.10482 -0.00116 0.00002 -0.00274 -0.00272 2.10210 R21 2.10479 -0.00030 0.00002 -0.00097 -0.00095 2.10384 R22 2.40455 0.17052 -0.00105 0.08618 0.08413 2.48867 R23 2.55133 0.05000 -0.00091 0.06370 0.06186 2.61318 R24 2.03627 0.03894 -0.00003 0.06841 0.06838 2.10465 R25 2.19339 -0.02350 -0.00033 -0.03548 -0.03581 2.15758 A1 1.90468 0.01935 0.00014 0.03851 0.03856 1.94323 A2 2.03345 -0.00066 -0.00030 0.01795 0.01469 2.04814 A3 1.92391 0.00530 0.00000 0.03628 0.03410 1.95802 A4 2.10955 -0.03072 -0.00044 -0.07954 -0.08006 2.02949 A5 1.95686 0.00748 0.00005 0.00736 0.00639 1.96325 A6 1.74965 0.02030 0.00023 0.06475 0.06500 1.81464 A7 1.89546 0.00737 0.00005 0.02374 0.02309 1.91855 A8 1.82640 0.00699 0.00015 -0.00570 -0.00398 1.82242 A9 1.90777 -0.00994 0.00002 -0.00374 -0.00433 1.90344 A10 2.10719 -0.03334 -0.00045 -0.08423 -0.08511 2.02207 A11 1.96770 0.00965 0.00002 0.01322 0.01317 1.98087 A12 1.76359 0.01857 0.00021 0.05956 0.05984 1.82344 A13 1.85883 0.00820 0.00013 0.02597 0.02568 1.88451 A14 1.85148 0.01173 0.00009 0.00937 0.01121 1.86269 A15 1.90243 -0.01419 0.00003 -0.02068 -0.02133 1.88111 A16 2.00558 -0.00070 -0.00006 0.00192 0.00116 2.00674 A17 1.93795 0.01078 -0.00002 0.04241 0.04095 1.97890 A18 1.94380 0.00767 -0.00011 0.03775 0.03606 1.97986 A19 1.80858 0.01394 0.00019 0.04120 0.04115 1.84973 A20 1.83484 0.01046 0.00014 0.02397 0.02341 1.85825 A21 2.14181 -0.02693 -0.00061 -0.05623 -0.05677 2.08504 A22 2.01004 -0.00204 -0.00018 0.01035 0.00877 2.01880 A23 1.82503 0.00966 0.00015 -0.01694 -0.01646 1.80857 A24 1.85362 -0.00565 0.00026 -0.00145 -0.00092 1.85270 A25 1.88419 -0.00719 0.00008 -0.00769 -0.00822 1.87597 A26 1.81064 0.02264 0.00019 0.05188 0.05092 1.86156 A27 2.11965 -0.03270 -0.00042 -0.04312 -0.04530 2.07435 A28 1.92977 -0.01465 -0.00006 -0.01269 -0.01153 1.91824 A29 1.53864 0.04903 -0.00033 0.09773 0.09999 1.63863 A30 2.14415 -0.01401 0.00042 -0.07218 -0.07332 2.07082 A31 1.89895 0.00460 0.00002 0.01286 0.01330 1.91225 A32 1.89575 0.00156 0.00002 0.00018 0.00038 1.89613 A33 1.96566 -0.01003 -0.00008 -0.02163 -0.02259 1.94308 A34 1.87862 -0.00400 0.00000 -0.01218 -0.01235 1.86627 A35 1.91591 0.00652 0.00001 0.01726 0.01748 1.93339 A36 1.90687 0.00151 0.00003 0.00358 0.00389 1.91076 A37 1.94086 -0.00871 -0.00003 -0.01830 -0.01913 1.92174 A38 1.90863 0.00402 0.00000 0.01247 0.01277 1.92141 A39 1.90070 0.00139 0.00002 -0.00116 -0.00090 1.89980 A40 1.92943 0.00578 -0.00001 0.01297 0.01312 1.94255 A41 1.90753 0.00119 0.00003 0.00489 0.00520 1.91273 A42 1.87529 -0.00355 0.00000 -0.01081 -0.01096 1.86434 A43 1.75579 -0.01736 -0.00025 -0.00785 -0.01080 1.74499 A44 2.02577 -0.03509 -0.00004 -0.10022 -0.10047 1.92530 A45 1.85366 -0.02056 0.00011 0.00580 0.00434 1.85800 A46 1.64409 0.05076 0.00003 0.16388 0.16230 1.80639 A47 1.90498 0.01600 -0.00044 0.02308 0.02136 1.92634 A48 1.99714 -0.00784 0.00003 -0.02892 -0.03470 1.96244 A49 2.00840 -0.01619 0.00001 -0.07595 -0.07736 1.93103 A50 2.00936 -0.00805 0.00019 -0.02990 -0.03712 1.97224 D1 -0.88961 -0.01424 -0.00028 -0.02553 -0.02576 -0.91537 D2 3.12291 -0.00234 0.00003 0.01151 0.01077 3.13368 D3 1.10077 -0.00483 -0.00015 -0.02203 -0.02398 1.07680 D4 1.30242 0.00915 -0.00039 0.07123 0.07183 1.37425 D5 -0.96824 0.02105 -0.00008 0.10827 0.10836 -0.85988 D6 -2.99038 0.01856 -0.00026 0.07473 0.07361 -2.91677 D7 -0.04170 0.00161 0.00008 0.00287 0.00314 -0.03856 D8 2.18402 0.02116 -0.00015 0.09420 0.09524 2.27926 D9 -2.29575 -0.01615 0.00036 -0.07678 -0.07786 -2.37360 D10 -0.07003 0.00339 0.00013 0.01455 0.01425 -0.05578 D11 0.84949 0.00409 0.00027 0.00760 0.00731 0.85680 D12 2.96573 0.01292 0.00023 0.04910 0.04967 3.01540 D13 -1.20300 -0.00428 0.00028 0.02940 0.02983 -1.17317 D14 -3.13668 -0.00657 -0.00001 -0.03315 -0.03387 3.11264 D15 -1.02044 0.00227 -0.00005 0.00835 0.00849 -1.01195 D16 1.09401 -0.01494 0.00000 -0.01135 -0.01134 1.08267 D17 -1.10076 -0.01107 0.00011 -0.02941 -0.03019 -1.13095 D18 1.01547 -0.00223 0.00007 0.01209 0.01217 1.02765 D19 3.12993 -0.01944 0.00013 -0.00760 -0.00766 3.12227 D20 -1.05683 0.01738 0.00013 0.04786 0.04774 -1.00909 D21 3.09067 0.01311 0.00017 0.03512 0.03532 3.12599 D22 1.04617 0.01431 0.00016 0.04173 0.04180 1.08797 D23 1.14025 -0.00472 -0.00019 -0.01363 -0.01394 1.12630 D24 -0.99544 -0.00899 -0.00016 -0.02637 -0.02636 -1.02180 D25 -3.03994 -0.00779 -0.00017 -0.01977 -0.01989 -3.05982 D26 -3.11554 0.00282 -0.00005 0.00912 0.00868 -3.10686 D27 1.03196 -0.00145 -0.00001 -0.00362 -0.00374 1.02821 D28 -1.01254 -0.00026 -0.00002 0.00299 0.00273 -1.00981 D29 1.00749 0.01498 0.00004 0.03280 0.03274 1.04023 D30 -1.21527 -0.00619 0.00021 -0.06111 -0.06188 -1.27715 D31 -3.05194 0.00502 -0.00017 0.00372 0.00417 -3.04777 D32 1.00849 -0.01615 0.00000 -0.09019 -0.09045 0.91804 D33 -1.02384 0.00304 0.00000 0.01879 0.02048 -1.00336 D34 3.03659 -0.01812 0.00017 -0.07512 -0.07414 2.96244 D35 -0.94786 -0.01587 -0.00008 -0.03778 -0.03710 -0.98496 D36 -2.99602 -0.00709 -0.00015 -0.04540 -0.04551 -3.04154 D37 0.78217 0.02652 -0.00060 0.06057 0.06119 0.84335 D38 3.06325 -0.00876 0.00014 -0.00889 -0.00838 3.05487 D39 1.01509 0.00002 0.00007 -0.01651 -0.01679 0.99830 D40 -1.48991 0.03363 -0.00038 0.08945 0.08991 -1.40000 D41 1.03816 -0.00188 0.00000 -0.00177 -0.00155 1.03661 D42 -1.01000 0.00689 -0.00007 -0.00938 -0.00996 -1.01997 D43 2.76819 0.04050 -0.00053 0.09658 0.09674 2.86492 D44 -3.08813 -0.01312 -0.00018 -0.03514 -0.03514 -3.12327 D45 -1.04784 -0.01449 -0.00016 -0.04246 -0.04232 -1.09016 D46 1.06677 -0.01799 -0.00015 -0.05179 -0.05152 1.01525 D47 0.98303 0.01003 0.00018 0.02626 0.02626 1.00929 D48 3.02332 0.00866 0.00021 0.01894 0.01907 3.04240 D49 -1.14525 0.00516 0.00021 0.00961 0.00987 -1.13537 D50 -1.01236 0.00128 -0.00003 0.00118 0.00110 -1.01125 D51 1.02793 -0.00009 -0.00001 -0.00614 -0.00608 1.02186 D52 -3.14064 -0.00360 0.00000 -0.01547 -0.01528 3.12727 D53 0.03118 0.00840 -0.00005 0.02114 0.02205 0.05323 D54 2.00079 0.02382 0.00020 0.07189 0.07189 2.07268 D55 -2.10801 0.02658 0.00051 0.03277 0.03363 -2.07438 D56 -1.96270 -0.01192 -0.00025 -0.03838 -0.03832 -2.00102 D57 0.00690 0.00350 0.00000 0.01237 0.01153 0.01843 D58 2.18130 0.00627 0.00030 -0.02675 -0.02674 2.15456 D59 2.29334 -0.01025 -0.00058 -0.03096 -0.03096 2.26238 D60 -2.02024 0.00517 -0.00033 0.01979 0.01889 -2.00135 D61 0.15415 0.00794 -0.00002 -0.01933 -0.01938 0.13478 D62 1.41704 0.01198 -0.00016 0.02435 0.02325 1.44030 D63 -0.62747 0.00176 -0.00016 0.01852 0.01638 -0.61109 D64 -2.76049 0.00197 -0.00017 0.01591 0.01502 -2.74547 D65 -1.57981 0.00391 0.00030 -0.01689 -0.01349 -1.59329 D66 0.33991 0.02056 0.00014 0.02832 0.02875 0.36866 D67 2.31964 0.03314 -0.00007 0.06264 0.05989 2.37953 D68 -0.00519 0.00043 0.00001 0.00027 0.00034 -0.00486 D69 2.11842 0.00359 -0.00002 0.01258 0.01240 2.13082 D70 -2.10416 0.00342 0.00000 0.01008 0.01008 -2.09408 D71 -2.12385 -0.00328 0.00003 -0.01375 -0.01349 -2.13734 D72 -0.00023 -0.00012 0.00000 -0.00144 -0.00143 -0.00166 D73 2.06037 -0.00028 0.00002 -0.00394 -0.00375 2.05662 D74 2.10307 -0.00313 0.00001 -0.01119 -0.01112 2.09194 D75 -2.05650 0.00003 -0.00002 0.00112 0.00094 -2.05556 D76 0.00410 -0.00013 -0.00001 -0.00138 -0.00138 0.00272 D77 0.85796 0.00881 0.00033 0.03050 0.03050 0.88845 D78 -1.18314 0.00346 0.00026 0.00046 -0.00010 -1.18325 D79 3.03291 -0.01415 0.00015 -0.04435 -0.04804 2.98487 D80 -0.86209 0.00187 -0.00049 -0.00963 -0.00957 -0.87166 D81 0.92618 0.04717 -0.00038 0.17337 0.16849 1.09467 D82 -2.97167 0.00642 -0.00002 0.00395 0.00662 -2.96505 Item Value Threshold Converged? Maximum Force 0.170525 0.000450 NO RMS Force 0.024647 0.000300 NO Maximum Displacement 0.397410 0.001800 NO RMS Displacement 0.093060 0.001200 NO Predicted change in Energy=-1.182092D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.582804 0.337015 0.381778 2 6 0 0.993499 0.229142 0.196875 3 6 0 0.081809 2.660703 -0.008950 4 6 0 -1.018104 1.639980 0.235635 5 1 0 -1.213677 -0.382193 -0.183917 6 1 0 -1.870071 1.741090 -0.453296 7 6 0 1.614306 0.890548 -1.181111 8 6 0 0.958061 2.429119 -1.290830 9 1 0 -0.283893 3.710163 -0.028449 10 1 0 1.363565 -0.805427 0.318029 11 6 0 1.024706 2.511807 1.207425 12 1 0 1.860117 3.242210 1.122962 13 1 0 0.458973 2.771741 2.129994 14 6 0 1.557351 1.096040 1.322671 15 1 0 2.669324 1.079358 1.297394 16 1 0 1.250786 0.660270 2.300202 17 1 0 1.743790 3.165751 -1.265069 18 1 0 2.691266 0.846059 -1.084595 19 8 0 1.270442 0.237912 -2.581236 20 8 0 0.256638 2.148017 -2.626341 21 6 0 0.094527 0.786539 -2.806158 22 1 0 -0.558537 0.329760 -2.028172 23 1 0 -0.253009 0.559624 -3.869785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.590772 0.000000 3 C 2.448246 2.605002 0.000000 4 C 1.381508 2.457339 1.520364 0.000000 5 H 1.111427 2.321714 3.311815 2.074478 0.000000 6 H 2.079863 3.302838 2.202946 1.100316 2.238693 7 C 2.752510 1.649759 2.618388 3.081948 3.257569 8 C 3.090110 2.656015 1.569925 2.618791 3.720911 9 H 3.411123 3.714836 1.111523 2.212343 4.199529 10 H 2.257784 1.105423 3.709969 3.414550 2.659559 11 C 2.827632 2.496546 1.546220 2.424362 3.914259 12 H 3.867476 3.269135 2.186722 3.411545 4.928735 13 H 3.173240 3.238438 2.174779 2.655417 4.254320 14 C 2.457979 1.528679 2.529547 2.847892 3.483328 15 H 3.459156 2.177705 3.301881 3.877983 4.405463 16 H 2.673368 2.162419 3.271151 3.220269 3.651185 17 H 4.015830 3.365098 2.143615 3.494016 4.743775 18 H 3.623384 2.214761 3.355475 4.016559 4.191468 19 O 3.496254 2.791894 3.728192 3.890758 3.507494 20 O 3.610148 3.492219 2.672854 3.173952 3.811722 21 C 3.289951 3.183873 3.367049 3.349449 3.154913 22 H 2.410083 2.714733 3.149698 2.655692 2.082634 23 H 4.270141 4.266230 4.408252 4.313585 3.923713 6 7 8 9 10 6 H 0.000000 7 C 3.659784 0.000000 8 C 3.028726 1.676274 0.000000 9 H 2.563924 3.589152 2.185665 0.000000 10 H 4.187612 2.277417 3.635264 4.819203 0.000000 11 C 3.425162 2.946390 2.500512 2.162377 3.451071 12 H 4.318825 3.301437 2.702076 2.478206 4.156662 13 H 3.627682 3.979585 3.473977 2.468068 4.110673 14 C 3.913741 2.512846 2.994434 3.471216 2.159267 15 H 4.910082 2.700314 3.383663 4.171388 2.493306 16 H 4.299962 3.507808 4.013730 4.132759 2.467792 17 H 3.968454 2.280430 1.077339 2.436619 4.291972 18 H 4.690993 1.082191 2.356397 4.262640 2.541172 19 O 4.080501 1.582569 2.562053 4.581397 3.082689 20 O 3.067671 2.348017 1.534472 3.079207 4.314793 21 C 3.210416 2.227403 2.395825 4.050487 3.728989 22 H 2.488415 2.398592 2.692778 3.937188 3.238485 23 H 3.960196 3.290189 3.407743 4.968170 4.691958 11 12 13 14 15 11 C 0.000000 12 H 1.112894 0.000000 13 H 1.112993 1.788479 0.000000 14 C 1.517032 2.176601 2.160133 0.000000 15 H 2.182835 2.315852 2.905689 1.112385 0.000000 16 H 2.161819 2.902342 2.261470 1.113304 1.787039 17 H 2.656681 2.392085 3.651363 3.318864 3.431598 18 H 3.287171 3.362388 4.361762 2.672674 2.393487 19 O 4.425487 4.805684 5.410588 4.007392 4.208167 20 O 3.926836 4.222047 4.801323 4.288730 4.728507 21 C 4.466613 4.958387 5.332864 4.391227 4.853293 22 H 4.211541 4.925637 4.928382 4.036374 4.694717 23 H 5.587633 6.048892 6.434107 5.525101 5.959017 16 17 18 19 20 16 H 0.000000 17 H 4.385390 0.000000 18 H 3.683253 2.512220 0.000000 19 O 4.899715 3.244779 2.151399 0.000000 20 O 5.241427 2.258421 3.162197 2.162946 0.000000 21 C 5.237155 3.279584 3.116148 1.316950 1.382836 22 H 4.702947 3.731740 3.423175 1.912977 2.080475 23 H 6.351399 4.190901 4.063014 2.021079 2.080597 21 22 23 21 C 0.000000 22 H 1.113733 0.000000 23 H 1.141742 1.880884 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 -0.808461 0.479547 1.627279 2 6 0 -0.676958 1.290716 0.265197 3 6 0 -0.854265 -1.286892 -0.067272 4 6 0 -0.870527 -0.881375 1.397923 5 1 0 -0.100005 0.735557 2.444482 6 1 0 -0.172739 -1.461383 2.020320 7 6 0 0.537607 0.823578 -0.748864 8 6 0 0.408705 -0.842028 -0.886827 9 1 0 -1.000235 -2.377154 -0.226971 10 1 0 -0.633781 2.383471 0.426385 11 6 0 -2.066798 -0.552723 -0.684973 12 1 0 -2.146387 -0.808196 -1.765219 13 1 0 -2.994703 -0.923732 -0.194974 14 6 0 -1.959120 0.948326 -0.493544 15 1 0 -1.980089 1.482605 -1.468996 16 1 0 -2.832356 1.313498 0.092590 17 1 0 0.221756 -1.111742 -1.912967 18 1 0 0.403127 1.381742 -1.666200 19 8 0 2.043082 1.046254 -0.314714 20 8 0 1.802124 -1.103175 -0.299639 21 6 0 2.221215 -0.015288 0.444070 22 1 0 1.563143 0.178857 1.321367 23 1 0 3.322237 -0.121321 0.727058 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9960910 1.0906842 1.0192510 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 384.5991612882 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\endo rerun\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999546 0.004829 -0.026337 -0.013847 Ang= 3.45 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) = 0.153341474584E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 1.0004 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 0.029955718 0.036723672 -0.070073926 2 6 -0.022683746 -0.001257634 -0.010547461 3 6 -0.006864853 0.005927309 0.008939279 4 6 0.029711246 -0.036352071 -0.054730911 5 1 0.007302047 -0.010310509 0.030795667 6 1 -0.014213402 0.013128273 0.025795910 7 6 -0.034237896 0.005509285 0.010663752 8 6 -0.010464534 -0.094926264 -0.010564053 9 1 -0.005735105 -0.001401944 -0.002943061 10 1 -0.004930806 -0.000482457 -0.006751481 11 6 0.006463216 0.019107821 0.003175475 12 1 -0.002482362 -0.001452689 0.002741696 13 1 0.001657346 0.001865909 -0.002062867 14 6 0.013167322 -0.007287245 0.005036706 15 1 -0.002655741 0.000370121 0.002619216 16 1 0.002714632 -0.000308455 -0.001203916 17 1 -0.000770830 0.007474771 -0.023458669 18 1 0.001618953 -0.000570486 -0.009775571 19 8 0.107673201 -0.019843936 0.082830679 20 8 0.007003765 0.084464974 0.040926195 21 6 -0.086588623 -0.016075344 -0.028986969 22 1 -0.021925762 0.004720306 -0.006334389 23 1 0.006286214 0.010976593 0.013908700 ------------------------------------------------------------------- Cartesian Forces: Max 0.107673201 RMS 0.030592739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.097753496 RMS 0.014705452 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.32D-01 DEPred=-1.18D-01 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 6.37D-01 DXNew= 8.4853D-01 1.9100D+00 Trust test= 1.11D+00 RLast= 6.37D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00587 0.00852 0.01345 0.01786 0.02095 Eigenvalues --- 0.02823 0.02947 0.03272 0.03671 0.04301 Eigenvalues --- 0.04496 0.04794 0.04960 0.05006 0.05159 Eigenvalues --- 0.05326 0.05447 0.06223 0.06508 0.06705 Eigenvalues --- 0.07078 0.07933 0.08106 0.08182 0.08570 Eigenvalues --- 0.08852 0.09713 0.09857 0.10112 0.10402 Eigenvalues --- 0.12443 0.12815 0.13203 0.13386 0.14259 Eigenvalues --- 0.17146 0.18357 0.20296 0.20910 0.24963 Eigenvalues --- 0.25896 0.26034 0.26663 0.27515 0.28121 Eigenvalues --- 0.29106 0.30022 0.30542 0.31461 0.31499 Eigenvalues --- 0.31580 0.31582 0.31582 0.31582 0.31623 Eigenvalues --- 0.32084 0.37115 0.37228 0.37682 0.38835 Eigenvalues --- 0.51753 0.78846 2.15649 RFO step: Lambda=-4.26688147D-02 EMin= 5.86789052D-03 Quartic linear search produced a step of 1.17194. Iteration 1 RMS(Cart)= 0.09360249 RMS(Int)= 0.01472888 Iteration 2 RMS(Cart)= 0.01482816 RMS(Int)= 0.00448168 Iteration 3 RMS(Cart)= 0.00022132 RMS(Int)= 0.00447568 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00447568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00612 -0.04053 -0.17633 -0.03548 -0.20934 2.79679 R2 2.61067 -0.01745 -0.07364 0.01943 -0.05034 2.56033 R3 2.10029 -0.01315 -0.06878 0.01464 -0.05414 2.04615 R4 3.11759 -0.04936 -0.17680 -0.04953 -0.22636 2.89123 R5 2.08895 -0.00194 -0.02760 0.02340 -0.00420 2.08475 R6 2.88878 0.00736 0.02215 0.02934 0.05063 2.93941 R7 2.87307 -0.01302 -0.10363 0.05312 -0.04976 2.82332 R8 2.96673 -0.02041 -0.11209 0.03952 -0.07362 2.89311 R9 2.10047 0.00061 -0.01018 0.01602 0.00584 2.10631 R10 2.92193 0.00536 0.03558 -0.00114 0.03383 2.95576 R11 2.07930 -0.00394 -0.02762 0.01127 -0.01635 2.06295 R12 3.16770 -0.01420 -0.08912 -0.04227 -0.12977 3.03793 R13 2.04504 0.00076 -0.01377 0.02221 0.00844 2.05348 R14 2.99062 -0.06009 -0.18168 -0.09345 -0.27785 2.71278 R15 2.03588 0.00399 -0.00288 0.02437 0.02149 2.05737 R16 2.89973 -0.04572 -0.20012 -0.04470 -0.24109 2.65864 R17 2.10306 -0.00302 -0.00201 -0.01551 -0.01752 2.08554 R18 2.10325 -0.00212 -0.00155 -0.01078 -0.01233 2.09092 R19 2.86677 0.00365 0.06036 -0.02500 0.03317 2.89995 R20 2.10210 -0.00272 -0.00318 -0.01227 -0.01545 2.08665 R21 2.10384 -0.00168 -0.00111 -0.00880 -0.00991 2.09393 R22 2.48867 0.09775 0.09859 0.02648 0.12302 2.61169 R23 2.61318 0.03222 0.07249 0.02233 0.09214 2.70532 R24 2.10465 0.00650 0.08014 -0.07100 0.00914 2.11379 R25 2.15758 -0.01705 -0.04197 -0.02469 -0.06666 2.09092 A1 1.94323 0.01257 0.04518 0.01839 0.05946 2.00270 A2 2.04814 -0.00184 0.01722 0.02435 0.01623 2.06437 A3 1.95802 0.00653 0.03997 0.09184 0.11338 2.07140 A4 2.02949 -0.01764 -0.09382 -0.01928 -0.11195 1.91754 A5 1.96325 0.00258 0.00748 -0.00786 -0.00458 1.95867 A6 1.81464 0.01273 0.07617 0.00792 0.08490 1.89955 A7 1.91855 0.00443 0.02706 0.00931 0.03323 1.95178 A8 1.82242 0.00379 -0.00466 0.00666 0.00594 1.82836 A9 1.90344 -0.00495 -0.00508 0.00591 -0.00073 1.90272 A10 2.02207 -0.02196 -0.09975 -0.03699 -0.13552 1.88656 A11 1.98087 0.00510 0.01543 0.00180 0.01689 1.99776 A12 1.82344 0.01252 0.07013 0.00546 0.07477 1.89821 A13 1.88451 0.00724 0.03009 0.03450 0.06301 1.94751 A14 1.86269 0.00608 0.01314 -0.00741 0.01040 1.87309 A15 1.88111 -0.00833 -0.02499 0.00259 -0.02480 1.85630 A16 2.00674 -0.00467 0.00136 -0.01643 -0.01617 1.99057 A17 1.97890 0.00990 0.04799 0.07486 0.10698 2.08588 A18 1.97986 0.00753 0.04226 0.05209 0.07839 2.05825 A19 1.84973 0.01039 0.04823 0.01909 0.06754 1.91727 A20 1.85825 0.00630 0.02744 0.01831 0.04338 1.90163 A21 2.08504 -0.01547 -0.06653 0.00660 -0.05953 2.02551 A22 2.01880 -0.00359 0.01027 -0.02305 -0.01802 2.00079 A23 1.80857 0.00442 -0.01929 -0.01463 -0.03314 1.77543 A24 1.85270 -0.00316 -0.00108 -0.00939 -0.00910 1.84360 A25 1.87597 -0.00452 -0.00964 0.00823 -0.00393 1.87204 A26 1.86156 0.01379 0.05968 0.02665 0.08029 1.94185 A27 2.07435 -0.01817 -0.05309 0.00155 -0.05779 2.01656 A28 1.91824 -0.00714 -0.01352 0.02163 0.01232 1.93056 A29 1.63863 0.03106 0.11718 0.02639 0.15104 1.78966 A30 2.07082 -0.01304 -0.08593 -0.07358 -0.16419 1.90663 A31 1.91225 0.00285 0.01559 0.00041 0.01706 1.92931 A32 1.89613 0.00044 0.00045 -0.00026 0.00099 1.89712 A33 1.94308 -0.00488 -0.02647 0.00705 -0.02231 1.92077 A34 1.86627 -0.00199 -0.01447 0.00396 -0.01101 1.85526 A35 1.93339 0.00272 0.02049 -0.00911 0.01225 1.94564 A36 1.91076 0.00095 0.00456 -0.00205 0.00334 1.91410 A37 1.92174 -0.00418 -0.02241 0.01053 -0.01504 1.90670 A38 1.92141 0.00241 0.01497 0.00310 0.01927 1.94067 A39 1.89980 0.00107 -0.00105 0.00586 0.00558 1.90538 A40 1.94255 0.00231 0.01538 -0.01273 0.00310 1.94565 A41 1.91273 0.00037 0.00610 -0.00699 0.00059 1.91332 A42 1.86434 -0.00190 -0.01284 0.00018 -0.01324 1.85110 A43 1.74499 -0.00047 -0.01266 0.10256 0.08256 1.82755 A44 1.92530 -0.01605 -0.11774 0.04421 -0.07341 1.85189 A45 1.85800 -0.02115 0.00509 -0.05067 -0.05247 1.80553 A46 1.80639 0.02002 0.19020 -0.11472 0.07522 1.88161 A47 1.92634 0.01278 0.02504 0.02662 0.04841 1.97475 A48 1.96244 -0.00264 -0.04067 0.01689 -0.02955 1.93289 A49 1.93103 -0.00310 -0.09067 0.06851 -0.02107 1.90997 A50 1.97224 -0.00502 -0.04350 0.03631 -0.01847 1.95377 D1 -0.91537 -0.00975 -0.03018 -0.02843 -0.05718 -0.97255 D2 3.13368 -0.00251 0.01262 -0.01680 -0.00611 3.12758 D3 1.07680 -0.00553 -0.02810 -0.02466 -0.05672 1.02008 D4 1.37425 0.01112 0.08418 0.15073 0.23635 1.61060 D5 -0.85988 0.01836 0.12699 0.16236 0.28742 -0.57246 D6 -2.91677 0.01533 0.08627 0.15450 0.23682 -2.67995 D7 -0.03856 0.00070 0.00367 0.00753 0.01296 -0.02560 D8 2.27926 0.01749 0.11162 0.14655 0.26693 2.54619 D9 -2.37360 -0.01457 -0.09124 -0.13007 -0.23276 -2.60636 D10 -0.05578 0.00222 0.01670 0.00894 0.02121 -0.03457 D11 0.85680 0.00428 0.00857 0.03093 0.03827 0.89507 D12 3.01540 0.00914 0.05821 0.02418 0.08476 3.10015 D13 -1.17317 -0.00020 0.03496 0.03120 0.06731 -1.10586 D14 3.11264 -0.00331 -0.03969 0.01169 -0.03056 3.08208 D15 -1.01195 0.00156 0.00995 0.00495 0.01593 -0.99602 D16 1.08267 -0.00778 -0.01329 0.01196 -0.00152 1.08115 D17 -1.13095 -0.00494 -0.03538 0.02654 -0.01175 -1.14270 D18 1.02765 -0.00008 0.01427 0.01979 0.03474 1.06239 D19 3.12227 -0.00942 -0.00898 0.02681 0.01729 3.13956 D20 -1.00909 0.00914 0.05595 0.00372 0.05792 -0.95117 D21 3.12599 0.00741 0.04139 0.01057 0.05130 -3.10590 D22 1.08797 0.00772 0.04898 0.00519 0.05296 1.14093 D23 1.12630 -0.00317 -0.01634 -0.01135 -0.02736 1.09895 D24 -1.02180 -0.00490 -0.03090 -0.00449 -0.03398 -1.05578 D25 -3.05982 -0.00459 -0.02331 -0.00988 -0.03232 -3.09214 D26 -3.10686 0.00162 0.01017 0.00568 0.01415 -3.09272 D27 1.02821 -0.00011 -0.00439 0.01254 0.00752 1.03574 D28 -1.00981 0.00020 0.00320 0.00715 0.00919 -1.00062 D29 1.04023 0.00779 0.03837 -0.02014 0.01804 1.05827 D30 -1.27715 -0.01012 -0.07252 -0.16986 -0.24598 -1.52313 D31 -3.04777 0.00328 0.00489 -0.00223 0.00479 -3.04298 D32 0.91804 -0.01463 -0.10600 -0.15195 -0.25923 0.65881 D33 -1.00336 0.00362 0.02400 0.00521 0.03332 -0.97005 D34 2.96244 -0.01429 -0.08689 -0.14451 -0.23070 2.73174 D35 -0.98496 -0.00931 -0.04348 0.01374 -0.02914 -1.01410 D36 -3.04154 -0.00581 -0.05334 -0.02929 -0.08607 -3.12761 D37 0.84335 0.01755 0.07171 0.05243 0.12535 0.96871 D38 3.05487 -0.00506 -0.00982 0.01060 0.00273 3.05760 D39 0.99830 -0.00156 -0.01968 -0.03243 -0.05420 0.94410 D40 -1.40000 0.02179 0.10537 0.04929 0.15722 -1.24277 D41 1.03661 -0.00200 -0.00182 -0.00555 -0.00611 1.03050 D42 -1.01997 0.00149 -0.01168 -0.04857 -0.06304 -1.08301 D43 2.86492 0.02485 0.11337 0.03315 0.14838 3.01330 D44 -3.12327 -0.00855 -0.04118 -0.02223 -0.06260 3.09732 D45 -1.09016 -0.00911 -0.04960 -0.01741 -0.06574 -1.15590 D46 1.01525 -0.01068 -0.06038 -0.01573 -0.07467 0.94058 D47 1.00929 0.00724 0.03077 0.02154 0.05108 1.06037 D48 3.04240 0.00668 0.02235 0.02636 0.04793 3.09033 D49 -1.13537 0.00510 0.01157 0.02804 0.03900 -1.09637 D50 -1.01125 -0.00012 0.00129 -0.01597 -0.01487 -1.02612 D51 1.02186 -0.00068 -0.00712 -0.01115 -0.01801 1.00384 D52 3.12727 -0.00225 -0.01790 -0.00947 -0.02694 3.10033 D53 0.05323 0.00550 0.02584 -0.00926 0.01855 0.07178 D54 2.07268 0.01561 0.08425 0.03823 0.11971 2.19239 D55 -2.07438 0.01362 0.03941 -0.02412 0.01485 -2.05953 D56 -2.00102 -0.00750 -0.04490 -0.03211 -0.07499 -2.07601 D57 0.01843 0.00261 0.01351 0.01537 0.02617 0.04460 D58 2.15456 0.00061 -0.03133 -0.04697 -0.07869 2.07587 D59 2.26238 -0.00474 -0.03628 0.00037 -0.03524 2.22714 D60 -2.00135 0.00537 0.02214 0.04785 0.06592 -1.93544 D61 0.13478 0.00338 -0.02271 -0.01449 -0.03894 0.09583 D62 1.44030 0.00895 0.02725 0.06145 0.08801 1.52830 D63 -0.61109 0.00105 0.01919 0.04441 0.05937 -0.55172 D64 -2.74547 0.00444 0.01761 0.08241 0.09916 -2.64630 D65 -1.59329 0.00273 -0.01580 -0.05069 -0.05837 -1.65167 D66 0.36866 0.01131 0.03370 -0.02404 0.00960 0.37826 D67 2.37953 0.01825 0.07019 -0.00604 0.04711 2.42664 D68 -0.00486 0.00058 0.00040 0.00209 0.00247 -0.00239 D69 2.13082 0.00232 0.01454 0.00467 0.01856 2.14939 D70 -2.09408 0.00162 0.01182 -0.00727 0.00448 -2.08959 D71 -2.13734 -0.00157 -0.01581 0.00305 -0.01224 -2.14958 D72 -0.00166 0.00017 -0.00167 0.00563 0.00386 0.00220 D73 2.05662 -0.00053 -0.00439 -0.00631 -0.01022 2.04640 D74 2.09194 -0.00135 -0.01304 0.00490 -0.00815 2.08379 D75 -2.05556 0.00040 0.00110 0.00747 0.00795 -2.04762 D76 0.00272 -0.00031 -0.00162 -0.00446 -0.00613 -0.00341 D77 0.88845 -0.00226 0.03574 -0.10437 -0.07105 0.81740 D78 -1.18325 0.00056 -0.00012 -0.04770 -0.04743 -1.23068 D79 2.98487 -0.01157 -0.05629 -0.03754 -0.10256 2.88231 D80 -0.87166 0.01202 -0.01122 0.12943 0.11591 -0.75575 D81 1.09467 0.02245 0.19746 -0.02754 0.16138 1.25605 D82 -2.96505 0.01115 0.00776 0.08978 0.09992 -2.86513 Item Value Threshold Converged? Maximum Force 0.097753 0.000450 NO RMS Force 0.014705 0.000300 NO Maximum Displacement 0.462895 0.001800 NO RMS Displacement 0.098299 0.001200 NO Predicted change in Energy=-1.044389D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.462283 0.324134 0.170598 2 6 0 1.014708 0.229885 0.172317 3 6 0 0.102980 2.636261 -0.058127 4 6 0 -0.950251 1.580459 0.032008 5 1 0 -1.028539 -0.501705 -0.241412 6 1 0 -1.880868 1.738451 -0.516373 7 6 0 1.577859 0.867316 -1.099437 8 6 0 0.966822 2.342332 -1.287453 9 1 0 -0.289262 3.679478 -0.072544 10 1 0 1.366445 -0.807730 0.301494 11 6 0 1.029291 2.531232 1.197814 12 1 0 1.846830 3.270241 1.138899 13 1 0 0.439099 2.792070 2.096649 14 6 0 1.572249 1.102303 1.333144 15 1 0 2.676282 1.089003 1.347756 16 1 0 1.247659 0.670934 2.300802 17 1 0 1.763589 3.076464 -1.394719 18 1 0 2.663196 0.827832 -1.063269 19 8 0 1.208962 0.238902 -2.336283 20 8 0 0.271135 2.231834 -2.505303 21 6 0 0.013808 0.835774 -2.690415 22 1 0 -0.770964 0.479560 -1.977364 23 1 0 -0.269680 0.650196 -3.743728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479995 0.000000 3 C 2.391186 2.583601 0.000000 4 C 1.354870 2.388472 1.494034 0.000000 5 H 1.082778 2.209356 3.340773 2.101498 0.000000 6 H 2.117689 3.336828 2.225242 1.091664 2.412544 7 C 2.463780 1.529972 2.527600 2.860085 3.066551 8 C 2.870780 2.568200 1.530967 2.448795 3.628252 9 H 3.368588 3.695941 1.114613 2.203116 4.249393 10 H 2.154645 1.103201 3.686020 3.338136 2.474742 11 C 2.855038 2.519534 1.564119 2.486294 3.937606 12 H 3.866414 3.297040 2.208125 3.450251 4.939695 13 H 3.257740 3.255637 2.186392 2.767857 4.297610 14 C 2.469085 1.555469 2.539175 2.878297 3.437465 15 H 3.438214 2.209201 3.315478 3.889019 4.333764 16 H 2.753532 2.186147 3.276789 3.287167 3.608187 17 H 3.870406 3.334582 2.176667 3.411526 4.682883 18 H 3.397758 2.145163 3.291722 3.850076 4.008993 19 O 3.014095 2.516125 3.487194 3.474303 3.153314 20 O 3.367145 3.424959 2.486063 2.890332 3.779760 21 C 2.945137 3.092593 3.190400 2.982542 2.978750 22 H 2.175587 2.805724 3.016390 2.298195 2.010660 23 H 3.932602 4.142671 4.203212 3.947753 3.764168 6 7 8 9 10 6 H 0.000000 7 C 3.614088 0.000000 8 C 3.011407 1.607603 0.000000 9 H 2.549074 3.528300 2.200388 0.000000 10 H 4.206779 2.193874 3.550682 4.797531 0.000000 11 C 3.469287 2.889101 2.493217 2.161217 3.473575 12 H 4.356838 3.294927 2.742738 2.489569 4.190688 13 H 3.649690 3.900823 3.454403 2.454261 4.128088 14 C 3.968552 2.443911 2.961712 3.476062 2.180569 15 H 4.966324 2.691549 3.381924 4.185960 2.531390 16 H 4.343241 3.421875 3.968377 4.128708 2.489536 17 H 3.980431 2.236520 1.088712 2.515148 4.256974 18 H 4.666566 1.086657 2.285094 4.222609 2.493833 19 O 3.886871 1.435540 2.362858 4.382551 2.842201 20 O 2.971596 2.354972 1.406893 2.885833 4.279808 21 C 3.021768 2.231246 2.268536 3.877081 3.671819 22 H 2.225127 2.537336 2.639280 3.754977 3.379175 23 H 3.767764 3.233081 3.228862 4.759677 4.600682 11 12 13 14 15 11 C 0.000000 12 H 1.103620 0.000000 13 H 1.106466 1.768513 0.000000 14 C 1.534586 2.193874 2.173081 0.000000 15 H 2.194331 2.342950 2.909685 1.104210 0.000000 16 H 2.173701 2.909540 2.279182 1.108061 1.767496 17 H 2.749127 2.542381 3.744971 3.372708 3.507732 18 H 3.268595 3.388416 4.334734 2.647318 2.425164 19 O 4.216265 4.655404 5.173223 3.787100 4.055594 20 O 3.791769 4.103817 4.638969 4.207423 4.683680 21 C 4.361663 4.893899 5.188829 4.323055 4.843523 22 H 4.187126 4.934758 4.838340 4.103403 4.828182 23 H 5.444672 5.931636 6.260990 5.419569 5.898683 16 17 18 19 20 16 H 0.000000 17 H 4.439554 0.000000 18 H 3.653127 2.444483 0.000000 19 O 4.657328 3.040709 2.020446 0.000000 20 O 5.146712 2.043089 3.126122 2.209042 0.000000 21 C 5.144104 3.124300 3.109168 1.382048 1.431596 22 H 4.734360 3.675234 3.570758 2.026535 2.105980 23 H 6.232102 3.941929 3.977208 2.082414 2.080326 21 22 23 21 C 0.000000 22 H 1.118569 0.000000 23 H 1.106469 1.844029 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 -0.511361 0.601828 1.500383 2 6 0 -0.680154 1.280137 0.195855 3 6 0 -0.734492 -1.299720 0.067868 4 6 0 -0.520358 -0.751718 1.441178 5 1 0 0.096611 1.084976 2.254933 6 1 0 0.105624 -1.324224 2.128282 7 6 0 0.391125 0.797030 -0.783830 8 6 0 0.410037 -0.809979 -0.823235 9 1 0 -0.842097 -2.408292 0.024857 10 1 0 -0.680790 2.378971 0.293920 11 6 0 -2.061168 -0.705616 -0.509575 12 1 0 -2.225064 -1.056554 -1.542996 13 1 0 -2.910613 -1.088903 0.086917 14 6 0 -2.027618 0.826802 -0.435264 15 1 0 -2.176157 1.283146 -1.429732 16 1 0 -2.864326 1.187221 0.195465 17 1 0 0.296834 -1.169695 -1.844550 18 1 0 0.228067 1.271895 -1.747542 19 8 0 1.749887 1.096175 -0.430201 20 8 0 1.706095 -1.111512 -0.366439 21 6 0 2.146821 0.037637 0.364782 22 1 0 1.603929 0.119336 1.339354 23 1 0 3.243143 -0.013595 0.505237 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0610068 1.2113806 1.1051175 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 392.2157920168 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\endo rerun\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998488 0.035070 -0.036369 -0.021636 Ang= 6.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.731060948998E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9981 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 -0.019307358 0.010981547 -0.024889825 2 6 0.014868466 -0.009974565 0.026150614 3 6 -0.002199524 0.022362194 0.025805780 4 6 -0.000393944 -0.012774642 -0.022638659 5 1 -0.003652779 -0.010806593 0.018358351 6 1 -0.007205245 0.007756734 0.019366724 7 6 0.008646530 0.016722150 -0.001981899 8 6 0.026047462 -0.017052447 0.019602247 9 1 -0.003894609 -0.002718645 -0.004528647 10 1 0.001652453 -0.005345852 -0.002260689 11 6 -0.002092514 0.002992097 -0.001216439 12 1 -0.000544591 -0.000613931 -0.000433032 13 1 -0.000001206 0.000987394 -0.000660592 14 6 0.000652351 -0.002068190 0.005032711 15 1 -0.000912177 -0.000242840 -0.000458283 16 1 0.000853050 -0.000737829 -0.000938057 17 1 0.003227561 0.007702808 -0.007134038 18 1 0.010186694 0.001489942 -0.005724059 19 8 0.030504532 -0.029136615 0.006402749 20 8 -0.016612602 0.019325945 -0.013696485 21 6 -0.043528498 -0.004276150 -0.023741735 22 1 -0.004984077 0.002373359 -0.013656983 23 1 0.008690026 0.003054130 0.003240246 ------------------------------------------------------------------- Cartesian Forces: Max 0.043528498 RMS 0.013441186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042664058 RMS 0.007346880 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -8.84D-02 DEPred=-1.04D-01 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 1.12D+00 DXNew= 1.4270D+00 3.3453D+00 Trust test= 8.47D-01 RLast= 1.12D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00577 0.00833 0.01359 0.01408 0.02098 Eigenvalues --- 0.02204 0.02869 0.03367 0.03745 0.04308 Eigenvalues --- 0.04608 0.04695 0.04811 0.04973 0.05026 Eigenvalues --- 0.05234 0.05344 0.06350 0.06767 0.07263 Eigenvalues --- 0.07461 0.07851 0.07947 0.08110 0.08294 Eigenvalues --- 0.08827 0.09551 0.10269 0.10372 0.12108 Eigenvalues --- 0.12418 0.12667 0.13089 0.13764 0.14199 Eigenvalues --- 0.17146 0.18666 0.20987 0.23714 0.25151 Eigenvalues --- 0.25847 0.26429 0.27219 0.27533 0.28562 Eigenvalues --- 0.29791 0.30272 0.31346 0.31472 0.31549 Eigenvalues --- 0.31582 0.31582 0.31582 0.31589 0.31901 Eigenvalues --- 0.34700 0.37209 0.37238 0.38218 0.40186 Eigenvalues --- 0.51390 0.74566 2.13121 RFO step: Lambda=-3.78117965D-02 EMin= 5.76524749D-03 Quartic linear search produced a step of 0.05405. Iteration 1 RMS(Cart)= 0.08980010 RMS(Int)= 0.00570118 Iteration 2 RMS(Cart)= 0.00586703 RMS(Int)= 0.00166860 Iteration 3 RMS(Cart)= 0.00002816 RMS(Int)= 0.00166828 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00166828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79679 0.02357 -0.01131 0.06059 0.05005 2.84683 R2 2.56033 0.00494 -0.00272 -0.00199 -0.00318 2.55715 R3 2.04615 0.00317 -0.00293 0.00145 -0.00148 2.04468 R4 2.89123 0.02493 -0.01223 0.06461 0.05214 2.94337 R5 2.08475 0.00529 -0.00023 0.01066 0.01044 2.09518 R6 2.93941 0.00123 0.00274 0.00753 0.00985 2.94926 R7 2.82332 0.01219 -0.00269 0.02327 0.02110 2.84441 R8 2.89311 0.02240 -0.00398 0.05411 0.05001 2.94312 R9 2.10631 -0.00112 0.00032 -0.00405 -0.00373 2.10258 R10 2.95576 -0.00165 0.00183 -0.00266 -0.00110 2.95466 R11 2.06295 -0.00246 -0.00088 -0.00989 -0.01077 2.05217 R12 3.03793 0.00807 -0.00701 -0.00064 -0.00824 3.02969 R13 2.05348 0.00993 0.00046 0.01915 0.01961 2.07310 R14 2.71278 0.02044 -0.01502 0.03430 0.01896 2.73174 R15 2.05737 0.00826 0.00116 0.01762 0.01878 2.07615 R16 2.65864 0.03282 -0.01303 0.07126 0.05852 2.71717 R17 2.08554 -0.00079 -0.00095 -0.00137 -0.00232 2.08322 R18 2.09092 -0.00030 -0.00067 0.00004 -0.00063 2.09029 R19 2.89995 0.00299 0.00179 0.01923 0.02003 2.91998 R20 2.08665 -0.00092 -0.00083 -0.00192 -0.00275 2.08390 R21 2.09393 -0.00078 -0.00054 -0.00118 -0.00172 2.09222 R22 2.61169 0.04266 0.00665 0.04158 0.04819 2.65988 R23 2.70532 0.01567 0.00498 0.02801 0.03311 2.73844 R24 2.11379 -0.00596 0.00049 -0.02168 -0.02119 2.09260 R25 2.09092 -0.00582 -0.00360 -0.02333 -0.02693 2.06399 A1 2.00270 -0.00181 0.00321 0.00046 0.00267 2.00537 A2 2.06437 0.00180 0.00088 0.03710 0.02741 2.09178 A3 2.07140 0.00512 0.00613 0.05906 0.05559 2.12699 A4 1.91754 0.00371 -0.00605 0.01325 0.00766 1.92520 A5 1.95867 0.00063 -0.00025 0.00634 0.00528 1.96394 A6 1.89955 -0.00302 0.00459 -0.01116 -0.00593 1.89362 A7 1.95178 -0.00058 0.00180 0.00317 0.00462 1.95641 A8 1.82836 -0.00166 0.00032 -0.01992 -0.01957 1.80879 A9 1.90272 0.00063 -0.00004 0.00599 0.00577 1.90849 A10 1.88656 0.00445 -0.00732 0.02171 0.01492 1.90147 A11 1.99776 -0.00247 0.00091 -0.01494 -0.01462 1.98314 A12 1.89821 -0.00089 0.00404 -0.00362 0.00090 1.89911 A13 1.94751 0.00049 0.00341 0.00735 0.01054 1.95805 A14 1.87309 -0.00358 0.00056 -0.02852 -0.02766 1.84543 A15 1.85630 0.00168 -0.00134 0.01579 0.01420 1.87051 A16 1.99057 0.00037 -0.00087 0.00722 0.00558 1.99615 A17 2.08588 0.00356 0.00578 0.05444 0.05100 2.13689 A18 2.05825 0.00130 0.00424 0.03427 0.02874 2.08699 A19 1.91727 -0.00392 0.00365 -0.00676 -0.00303 1.91423 A20 1.90163 0.00093 0.00234 0.01142 0.01369 1.91532 A21 2.02551 0.00729 -0.00322 0.03996 0.03672 2.06223 A22 2.00079 0.00069 -0.00097 -0.00676 -0.00793 1.99286 A23 1.77543 0.00049 -0.00179 -0.00100 -0.00321 1.77223 A24 1.84360 -0.00519 -0.00049 -0.03754 -0.03808 1.80553 A25 1.87204 0.00131 -0.00021 0.01237 0.01150 1.88354 A26 1.94185 -0.00138 0.00434 -0.00238 0.00137 1.94322 A27 2.01656 0.00511 -0.00312 0.03871 0.03506 2.05162 A28 1.93056 0.00077 0.00067 0.02049 0.02136 1.95192 A29 1.78966 0.00137 0.00816 -0.00053 0.00718 1.79684 A30 1.90663 -0.00676 -0.00887 -0.06533 -0.07381 1.83282 A31 1.92931 -0.00081 0.00092 -0.00231 -0.00137 1.92793 A32 1.89712 -0.00189 0.00005 -0.00616 -0.00605 1.89107 A33 1.92077 0.00335 -0.00121 0.00556 0.00421 1.92498 A34 1.85526 0.00048 -0.00060 -0.00302 -0.00366 1.85160 A35 1.94564 -0.00082 0.00066 0.00111 0.00174 1.94738 A36 1.91410 -0.00048 0.00018 0.00435 0.00467 1.91876 A37 1.90670 0.00141 -0.00081 0.00573 0.00461 1.91131 A38 1.94067 -0.00133 0.00104 -0.00531 -0.00415 1.93653 A39 1.90538 -0.00032 0.00030 -0.00436 -0.00403 1.90135 A40 1.94565 0.00044 0.00017 0.00118 0.00130 1.94695 A41 1.91332 -0.00040 0.00003 0.00578 0.00606 1.91938 A42 1.85110 0.00013 -0.00072 -0.00328 -0.00407 1.84702 A43 1.82755 0.00994 0.00446 0.05321 0.05705 1.88460 A44 1.85189 0.00903 -0.00397 0.03256 0.02855 1.88044 A45 1.80553 -0.01312 -0.00284 -0.02389 -0.02824 1.77729 A46 1.88161 0.00840 0.00407 0.04758 0.05250 1.93411 A47 1.97475 0.00244 0.00262 -0.02012 -0.01807 1.95668 A48 1.93289 0.00007 -0.00160 -0.00710 -0.00790 1.92498 A49 1.90997 0.00434 -0.00114 0.00134 -0.00002 1.90995 A50 1.95377 -0.00279 -0.00100 0.00058 -0.00064 1.95313 D1 -0.97255 0.00023 -0.00309 0.01154 0.00840 -0.96414 D2 3.12758 -0.00227 -0.00033 -0.00719 -0.00746 3.12011 D3 1.02008 -0.00142 -0.00307 -0.01120 -0.01405 1.00603 D4 1.61060 0.01076 0.01277 0.19883 0.21131 1.82192 D5 -0.57246 0.00826 0.01553 0.18010 0.19545 -0.37701 D6 -2.67995 0.00911 0.01280 0.17609 0.18886 -2.49109 D7 -0.02560 0.00008 0.00070 0.00578 0.00666 -0.01894 D8 2.54619 0.00951 0.01443 0.18214 0.19975 2.74594 D9 -2.60636 -0.00937 -0.01258 -0.17475 -0.19073 -2.79709 D10 -0.03457 0.00007 0.00115 0.00161 0.00235 -0.03221 D11 0.89507 -0.00166 0.00207 -0.01502 -0.01243 0.88264 D12 3.10015 -0.00286 0.00458 -0.02026 -0.01500 3.08515 D13 -1.10586 -0.00405 0.00364 -0.03383 -0.02945 -1.13531 D14 3.08208 0.00150 -0.00165 0.00542 0.00373 3.08581 D15 -0.99602 0.00031 0.00086 0.00017 0.00116 -0.99486 D16 1.08115 -0.00088 -0.00008 -0.01339 -0.01329 1.06786 D17 -1.14270 0.00098 -0.00063 0.00237 0.00135 -1.14135 D18 1.06239 -0.00022 0.00188 -0.00288 -0.00122 1.06116 D19 3.13956 -0.00141 0.00093 -0.01644 -0.01567 3.12389 D20 -0.95117 -0.00003 0.00313 0.00630 0.00867 -0.94250 D21 -3.10590 -0.00067 0.00277 0.00440 0.00663 -3.09927 D22 1.14093 0.00014 0.00286 0.01416 0.01640 1.15733 D23 1.09895 0.00197 -0.00148 0.00597 0.00476 1.10370 D24 -1.05578 0.00133 -0.00184 0.00407 0.00272 -1.05307 D25 -3.09214 0.00214 -0.00175 0.01383 0.01249 -3.07965 D26 -3.09272 0.00070 0.00076 0.00176 0.00231 -3.09041 D27 1.03574 0.00006 0.00041 -0.00013 0.00027 1.03600 D28 -1.00062 0.00087 0.00050 0.00962 0.01003 -0.99058 D29 1.05827 -0.00147 0.00097 -0.02623 -0.02485 1.03342 D30 -1.52313 -0.01154 -0.01329 -0.20682 -0.22000 -1.74312 D31 -3.04298 0.00090 0.00026 -0.01027 -0.00992 -3.05290 D32 0.65881 -0.00917 -0.01401 -0.19087 -0.20506 0.45374 D33 -0.97005 0.00083 0.00180 -0.00230 -0.00060 -0.97065 D34 2.73174 -0.00924 -0.01247 -0.18289 -0.19575 2.53599 D35 -1.01410 -0.00005 -0.00157 0.01964 0.01752 -0.99658 D36 -3.12761 -0.00101 -0.00465 -0.01204 -0.01738 3.13820 D37 0.96871 0.00530 0.00678 0.04833 0.05483 1.02353 D38 3.05760 -0.00050 0.00015 0.01767 0.01769 3.07529 D39 0.94410 -0.00147 -0.00293 -0.01402 -0.01721 0.92689 D40 -1.24277 0.00485 0.00850 0.04636 0.05500 -1.18778 D41 1.03050 -0.00067 -0.00033 0.01161 0.01150 1.04200 D42 -1.08301 -0.00164 -0.00341 -0.02007 -0.02339 -1.10640 D43 3.01330 0.00468 0.00802 0.04030 0.04882 3.06212 D44 3.09732 0.00196 -0.00338 0.00294 0.00008 3.09740 D45 -1.15590 0.00098 -0.00355 -0.00561 -0.00859 -1.16450 D46 0.94058 0.00124 -0.00404 -0.00073 -0.00411 0.93647 D47 1.06037 -0.00089 0.00276 -0.00541 -0.00314 1.05722 D48 3.09033 -0.00187 0.00259 -0.01396 -0.01182 3.07851 D49 -1.09637 -0.00161 0.00211 -0.00909 -0.00733 -1.10370 D50 -1.02612 -0.00051 -0.00080 -0.00761 -0.00843 -1.03455 D51 1.00384 -0.00149 -0.00097 -0.01616 -0.01710 0.98674 D52 3.10033 -0.00123 -0.00146 -0.01129 -0.01262 3.08771 D53 0.07178 -0.00067 0.00100 -0.00806 -0.00690 0.06488 D54 2.19239 -0.00107 0.00647 0.00904 0.01557 2.20796 D55 -2.05953 -0.00781 0.00080 -0.05769 -0.05673 -2.11626 D56 -2.07601 0.00067 -0.00405 -0.01292 -0.01681 -2.09281 D57 0.04460 0.00027 0.00141 0.00418 0.00567 0.05027 D58 2.07587 -0.00646 -0.00425 -0.06255 -0.06663 2.00924 D59 2.22714 0.00621 -0.00190 0.03482 0.03282 2.25997 D60 -1.93544 0.00581 0.00356 0.05191 0.05530 -1.88014 D61 0.09583 -0.00092 -0.00210 -0.01481 -0.01700 0.07883 D62 1.52830 0.00310 0.00476 0.04677 0.05283 1.58114 D63 -0.55172 0.00386 0.00321 0.03532 0.03951 -0.51222 D64 -2.64630 0.00496 0.00536 0.05835 0.06410 -2.58221 D65 -1.65167 -0.00316 -0.00315 -0.04767 -0.05182 -1.70348 D66 0.37826 0.00178 0.00052 -0.01431 -0.01480 0.36346 D67 2.42664 0.00044 0.00255 -0.01930 -0.01794 2.40870 D68 -0.00239 0.00105 0.00013 0.00432 0.00442 0.00203 D69 2.14939 0.00065 0.00100 0.00239 0.00327 2.15266 D70 -2.08959 0.00082 0.00024 0.00267 0.00283 -2.08676 D71 -2.14958 0.00028 -0.00066 0.00258 0.00198 -2.14759 D72 0.00220 -0.00012 0.00021 0.00064 0.00083 0.00303 D73 2.04640 0.00005 -0.00055 0.00093 0.00039 2.04680 D74 2.08379 0.00049 -0.00044 0.00289 0.00249 2.08629 D75 -2.04762 0.00009 0.00043 0.00096 0.00134 -2.04628 D76 -0.00341 0.00026 -0.00033 0.00124 0.00090 -0.00251 D77 0.81740 -0.01006 -0.00384 -0.06501 -0.06872 0.74868 D78 -1.23068 -0.00743 -0.00256 -0.06606 -0.06802 -1.29870 D79 2.88231 -0.01170 -0.00554 -0.08818 -0.09384 2.78847 D80 -0.75575 0.01108 0.00626 0.06487 0.06997 -0.68578 D81 1.25605 0.01386 0.00872 0.10410 0.11213 1.36818 D82 -2.86513 0.01337 0.00540 0.10095 0.10599 -2.75915 Item Value Threshold Converged? Maximum Force 0.042664 0.000450 NO RMS Force 0.007347 0.000300 NO Maximum Displacement 0.556147 0.001800 NO RMS Displacement 0.091386 0.001200 NO Predicted change in Energy=-2.779502D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.498001 0.316181 0.227888 2 6 0 1.004341 0.207459 0.202892 3 6 0 0.078726 2.634690 -0.035906 4 6 0 -0.980621 1.572921 0.090788 5 1 0 -1.104557 -0.554783 0.017584 6 1 0 -1.987044 1.774901 -0.263655 7 6 0 1.571355 0.851756 -1.096873 8 6 0 0.960943 2.322783 -1.280897 9 1 0 -0.328077 3.670059 -0.057928 10 1 0 1.357123 -0.834669 0.339935 11 6 0 1.036310 2.541069 1.196537 12 1 0 1.850801 3.278738 1.108651 13 1 0 0.466291 2.820275 2.102435 14 6 0 1.584617 1.103700 1.341208 15 1 0 2.687221 1.087928 1.332270 16 1 0 1.284510 0.681154 2.319563 17 1 0 1.747738 3.078172 -1.412704 18 1 0 2.667757 0.819202 -1.078719 19 8 0 1.237745 0.239687 -2.363270 20 8 0 0.304598 2.241930 -2.557660 21 6 0 0.058137 0.842034 -2.839603 22 1 0 -0.822977 0.485210 -2.271664 23 1 0 -0.067871 0.704828 -3.915817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506478 0.000000 3 C 2.403681 2.608685 0.000000 4 C 1.353186 2.411872 1.505198 0.000000 5 H 1.081997 2.250068 3.402316 2.132567 0.000000 6 H 2.141665 3.409241 2.249113 1.085962 2.507051 7 C 2.514769 1.557566 2.555865 2.905718 3.221936 8 C 2.903687 2.584203 1.557432 2.492686 3.772629 9 H 3.370321 3.719269 1.112638 2.201345 4.296267 10 H 2.185977 1.108724 3.716451 3.365057 2.498423 11 C 2.870979 2.536551 1.563537 2.495597 3.944305 12 H 3.881927 3.312046 2.205688 3.458729 4.961900 13 H 3.273266 3.274839 2.181089 2.774197 4.266753 14 C 2.489371 1.560683 2.551094 2.892086 3.425523 15 H 3.458452 2.209706 3.326954 3.902506 4.336413 16 H 2.772302 2.187048 3.289142 3.300531 3.540380 17 H 3.919627 3.376948 2.208586 3.459799 4.835253 18 H 3.461542 2.187169 3.329645 3.904676 4.161738 19 O 3.119738 2.576956 3.534967 3.566660 3.433079 20 O 3.480223 3.499909 2.562133 3.018881 4.054529 21 C 3.161535 3.248809 3.327875 3.193807 3.386218 22 H 2.526250 3.088635 3.229852 2.605599 2.530124 23 H 4.184059 4.284948 4.335847 4.199950 4.258284 6 7 8 9 10 6 H 0.000000 7 C 3.769437 0.000000 8 C 3.166320 1.603243 0.000000 9 H 2.527077 3.553883 2.229883 0.000000 10 H 4.284581 2.225835 3.571212 4.826051 0.000000 11 C 3.443813 2.898238 2.488174 2.170219 3.497471 12 H 4.344399 3.291302 2.723167 2.502309 4.213640 13 H 3.565114 3.915585 3.455302 2.453634 4.154348 14 C 3.972765 2.451100 2.958135 3.493162 2.193531 15 H 4.986748 2.683592 3.366532 4.206194 2.539738 16 H 4.309567 3.432699 3.970259 4.145655 2.494378 17 H 4.119154 2.255613 1.098650 2.548481 4.305189 18 H 4.821293 1.097035 2.283604 4.259627 2.542760 19 O 4.143011 1.445575 2.363777 4.419712 2.911324 20 O 3.276004 2.381419 1.437863 2.947625 4.355380 21 C 3.418847 2.308036 2.331789 3.985549 3.822062 22 H 2.655270 2.692084 2.746027 3.910092 3.649023 23 H 4.262226 3.264215 3.258687 4.872742 4.744690 11 12 13 14 15 11 C 0.000000 12 H 1.102395 0.000000 13 H 1.106132 1.764840 0.000000 14 C 1.545186 2.203571 2.185578 0.000000 15 H 2.203531 2.355685 2.920053 1.102753 0.000000 16 H 2.186796 2.921376 2.300536 1.107154 1.762899 17 H 2.757308 2.531419 3.750309 3.392518 3.518320 18 H 3.286828 3.391361 4.355512 2.666492 2.425997 19 O 4.243721 4.654665 5.215084 3.819686 4.059250 20 O 3.836520 4.111880 4.698629 4.258543 4.705334 21 C 4.487089 4.973920 5.338892 4.458451 4.937313 22 H 4.439812 5.136090 5.123230 4.385417 5.066863 23 H 5.543209 5.962516 6.401547 5.525046 5.939673 16 17 18 19 20 16 H 0.000000 17 H 4.459831 0.000000 18 H 3.671615 2.461895 0.000000 19 O 4.703829 3.036556 2.007696 0.000000 20 O 5.213786 2.023087 3.129847 2.217551 0.000000 21 C 5.305362 3.145013 3.148230 1.407548 1.449118 22 H 5.055617 3.750979 3.704037 2.077318 2.106962 23 H 6.380397 3.898048 3.942825 2.081200 2.084708 21 22 23 21 C 0.000000 22 H 1.107357 0.000000 23 H 1.092219 1.822542 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 -0.622525 0.576152 1.534525 2 6 0 -0.718787 1.293095 0.213085 3 6 0 -0.759108 -1.310244 0.051103 4 6 0 -0.629843 -0.774482 1.451771 5 1 0 -0.230986 1.093298 2.400535 6 1 0 -0.218984 -1.408067 2.232206 7 6 0 0.413904 0.816772 -0.744067 8 6 0 0.432676 -0.785274 -0.803096 9 1 0 -0.853837 -2.417854 0.004335 10 1 0 -0.731393 2.395772 0.328031 11 6 0 -2.046176 -0.708872 -0.601933 12 1 0 -2.143275 -1.048633 -1.646159 13 1 0 -2.927663 -1.108437 -0.066342 14 6 0 -2.025523 0.833176 -0.505696 15 1 0 -2.114926 1.302322 -1.499664 16 1 0 -2.898927 1.187565 0.075133 17 1 0 0.378725 -1.156830 -1.835601 18 1 0 0.300875 1.301203 -1.721839 19 8 0 1.782139 1.108834 -0.380313 20 8 0 1.761787 -1.108530 -0.359903 21 6 0 2.269458 0.029269 0.380117 22 1 0 1.843441 0.043778 1.402143 23 1 0 3.361077 -0.004104 0.394102 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0168184 1.1551964 1.0625797 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 387.9098128257 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\endo rerun\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999847 -0.007335 0.015822 -0.000952 Ang= -2.00 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) = -0.971407598199E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9974 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 -0.004750682 0.010730131 -0.022501029 2 6 0.004787178 0.000310846 0.007300344 3 6 0.002845027 0.008437003 0.006551528 4 6 0.005643692 -0.013257202 -0.018730511 5 1 0.001493832 -0.003669794 0.012698647 6 1 -0.000962100 0.004951324 0.013218002 7 6 -0.005635525 0.014677568 -0.002094798 8 6 0.010659491 -0.016900253 0.009164227 9 1 -0.002140912 -0.003104903 -0.005225647 10 1 -0.000832249 -0.000175267 -0.003579804 11 6 -0.002525170 -0.002697133 -0.001162695 12 1 0.000148185 -0.000991080 -0.000456927 13 1 0.000468659 -0.000035550 -0.000184474 14 6 -0.004139521 0.000066941 0.001028760 15 1 -0.000644478 0.000422692 -0.000678630 16 1 0.000209118 0.000214834 -0.000935686 17 1 0.000306806 0.003268551 -0.002464119 18 1 0.004069689 0.000682583 -0.002619360 19 8 0.012016154 -0.023570460 0.010464033 20 8 -0.012418580 0.008673983 0.003171711 21 6 -0.016474691 0.008256299 0.000374651 22 1 0.000423675 0.001672870 -0.001971121 23 1 0.007452402 0.002036019 -0.001367103 ------------------------------------------------------------------- Cartesian Forces: Max 0.023570460 RMS 0.007710775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017735019 RMS 0.002953147 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.40D-02 DEPred=-2.78D-02 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 6.75D-01 DXNew= 2.4000D+00 2.0248D+00 Trust test= 8.65D-01 RLast= 6.75D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00570 0.00825 0.01402 0.01407 0.01889 Eigenvalues --- 0.02093 0.02805 0.03363 0.03711 0.04175 Eigenvalues --- 0.04340 0.04622 0.04706 0.04990 0.05004 Eigenvalues --- 0.05150 0.05252 0.06203 0.06849 0.07332 Eigenvalues --- 0.07508 0.07898 0.07987 0.08191 0.08291 Eigenvalues --- 0.08904 0.09564 0.10317 0.10448 0.12514 Eigenvalues --- 0.12589 0.12826 0.13873 0.13923 0.15165 Eigenvalues --- 0.17336 0.18583 0.21660 0.23946 0.25007 Eigenvalues --- 0.25908 0.26459 0.27270 0.27542 0.28648 Eigenvalues --- 0.29797 0.30183 0.31413 0.31456 0.31557 Eigenvalues --- 0.31581 0.31582 0.31582 0.31602 0.31876 Eigenvalues --- 0.36341 0.37227 0.37530 0.38415 0.42506 Eigenvalues --- 0.53313 0.68869 2.12100 RFO step: Lambda=-2.04457302D-02 EMin= 5.70490431D-03 Quartic linear search produced a step of 0.58728. Iteration 1 RMS(Cart)= 0.03991189 RMS(Int)= 0.02178598 Iteration 2 RMS(Cart)= 0.01698051 RMS(Int)= 0.00415303 Iteration 3 RMS(Cart)= 0.00066788 RMS(Int)= 0.00408746 Iteration 4 RMS(Cart)= 0.00000197 RMS(Int)= 0.00408746 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00408746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84683 0.00029 0.02939 -0.02167 0.00957 2.85640 R2 2.55715 -0.00682 -0.00187 -0.01773 -0.01543 2.54172 R3 2.04468 -0.00035 -0.00087 -0.00212 -0.00298 2.04169 R4 2.94337 -0.00317 0.03062 -0.04014 -0.01056 2.93282 R5 2.09518 -0.00054 0.00613 -0.00507 0.00106 2.09624 R6 2.94926 -0.00335 0.00579 -0.01202 -0.00686 2.94241 R7 2.84441 -0.00025 0.01239 -0.00725 0.00679 2.85120 R8 2.94312 -0.00516 0.02937 -0.03764 -0.00918 2.93394 R9 2.10258 -0.00200 -0.00219 -0.00639 -0.00858 2.09400 R10 2.95466 -0.00373 -0.00065 -0.01347 -0.01435 2.94031 R11 2.05217 -0.00250 -0.00633 -0.00698 -0.01330 2.03887 R12 3.02969 -0.00427 -0.00484 -0.03099 -0.03859 2.99110 R13 2.07310 0.00400 0.01152 0.00835 0.01987 2.09297 R14 2.73174 -0.00180 0.01114 -0.02398 -0.01297 2.71877 R15 2.07615 0.00276 0.01103 0.00488 0.01591 2.09206 R16 2.71717 0.00003 0.03437 -0.02810 0.00646 2.72363 R17 2.08322 -0.00052 -0.00136 -0.00227 -0.00363 2.07959 R18 2.09029 -0.00040 -0.00037 -0.00205 -0.00242 2.08787 R19 2.91998 -0.00440 0.01176 -0.01817 -0.00764 2.91234 R20 2.08390 -0.00064 -0.00162 -0.00251 -0.00412 2.07978 R21 2.09222 -0.00097 -0.00101 -0.00387 -0.00488 2.08734 R22 2.65988 0.01774 0.02830 0.00177 0.02999 2.68987 R23 2.73844 0.00138 0.01945 -0.00227 0.01702 2.75545 R24 2.09260 -0.00189 -0.01244 -0.00216 -0.01460 2.07800 R25 2.06399 0.00023 -0.01581 0.00630 -0.00951 2.05448 A1 2.00537 0.00017 0.00157 0.00246 0.00167 2.00704 A2 2.09178 -0.00198 0.01610 0.00096 -0.00771 2.08407 A3 2.12699 0.00385 0.03265 0.05440 0.06319 2.19018 A4 1.92520 -0.00206 0.00450 -0.02402 -0.01756 1.90764 A5 1.96394 0.00032 0.00310 -0.00274 -0.00131 1.96263 A6 1.89362 0.00016 -0.00348 -0.00332 -0.00596 1.88765 A7 1.95641 -0.00026 0.00272 -0.00609 -0.00462 1.95179 A8 1.80879 0.00198 -0.01150 0.02545 0.01354 1.82233 A9 1.90849 0.00002 0.00339 0.01353 0.01713 1.92562 A10 1.90147 -0.00243 0.00876 -0.02183 -0.01108 1.89040 A11 1.98314 -0.00019 -0.00859 -0.00530 -0.01548 1.96766 A12 1.89911 0.00046 0.00053 -0.00676 -0.00588 1.89324 A13 1.95805 0.00029 0.00619 -0.00721 -0.00233 1.95573 A14 1.84543 0.00110 -0.01625 0.01122 -0.00509 1.84034 A15 1.87051 0.00097 0.00834 0.03220 0.04071 1.91121 A16 1.99615 0.00018 0.00328 0.00269 0.00443 2.00058 A17 2.13689 0.00289 0.02995 0.04807 0.05518 2.19207 A18 2.08699 -0.00105 0.01688 0.00693 0.00018 2.08717 A19 1.91423 -0.00134 -0.00178 0.00012 -0.00139 1.91285 A20 1.91532 0.00293 0.00804 0.02054 0.02844 1.94376 A21 2.06223 -0.00564 0.02156 -0.05896 -0.03726 2.02497 A22 1.99286 -0.00096 -0.00466 -0.00905 -0.01378 1.97908 A23 1.77223 0.00542 -0.00188 0.03340 0.03102 1.80325 A24 1.80553 -0.00054 -0.02236 0.01216 -0.00984 1.79569 A25 1.88354 0.00171 0.00675 0.01457 0.02071 1.90425 A26 1.94322 0.00144 0.00081 0.00996 0.00908 1.95230 A27 2.05162 -0.00725 0.02059 -0.06454 -0.04411 2.00751 A28 1.95192 -0.00046 0.01255 0.01579 0.02800 1.97992 A29 1.79684 0.00450 0.00421 0.01524 0.01948 1.81632 A30 1.83282 0.00020 -0.04335 0.01065 -0.03306 1.79976 A31 1.92793 0.00016 -0.00081 -0.00213 -0.00298 1.92496 A32 1.89107 0.00002 -0.00355 0.00708 0.00366 1.89473 A33 1.92498 0.00017 0.00247 0.00033 0.00258 1.92756 A34 1.85160 0.00020 -0.00215 0.00470 0.00252 1.85412 A35 1.94738 -0.00055 0.00102 -0.00964 -0.00902 1.93836 A36 1.91876 0.00001 0.00274 0.00030 0.00357 1.92234 A37 1.91131 0.00015 0.00271 0.00330 0.00532 1.91662 A38 1.93653 -0.00038 -0.00243 -0.00589 -0.00799 1.92854 A39 1.90135 0.00015 -0.00237 0.00375 0.00140 1.90275 A40 1.94695 -0.00031 0.00076 -0.00851 -0.00826 1.93869 A41 1.91938 0.00015 0.00356 0.00220 0.00668 1.92606 A42 1.84702 0.00025 -0.00239 0.00548 0.00298 1.85001 A43 1.88460 -0.00811 0.03351 -0.03920 -0.00753 1.87707 A44 1.88044 -0.00450 0.01677 -0.02826 -0.01285 1.86759 A45 1.77729 0.00417 -0.01658 0.05111 0.03273 1.81002 A46 1.93411 0.00109 0.03083 -0.01772 0.01380 1.94791 A47 1.95668 -0.00463 -0.01061 -0.03766 -0.04797 1.90871 A48 1.92498 -0.00214 -0.00464 -0.01757 -0.02185 1.90314 A49 1.90995 -0.00196 -0.00001 -0.01109 -0.01061 1.89933 A50 1.95313 0.00336 -0.00037 0.03315 0.03279 1.98592 D1 -0.96414 -0.00204 0.00494 -0.02227 -0.01679 -0.98094 D2 3.12011 -0.00033 -0.00438 0.00663 0.00363 3.12374 D3 1.00603 -0.00068 -0.00825 -0.00636 -0.01299 0.99304 D4 1.82192 0.00469 0.12410 0.15632 0.27619 2.09811 D5 -0.37701 0.00640 0.11478 0.18521 0.29662 -0.08039 D6 -2.49109 0.00605 0.11091 0.17223 0.28000 -2.21110 D7 -0.01894 0.00014 0.00391 0.00891 0.01302 -0.00592 D8 2.74594 0.00563 0.11731 0.17438 0.30072 3.04665 D9 -2.79709 -0.00540 -0.11201 -0.16136 -0.28350 -3.08059 D10 -0.03221 0.00008 0.00138 0.00411 0.00420 -0.02802 D11 0.88264 0.00169 -0.00730 0.02647 0.02000 0.90265 D12 3.08515 0.00159 -0.00881 0.02950 0.02167 3.10682 D13 -1.13531 -0.00069 -0.01730 0.02117 0.00493 -1.13038 D14 3.08581 0.00032 0.00219 -0.00035 0.00164 3.08745 D15 -0.99486 0.00022 0.00068 0.00268 0.00330 -0.99156 D16 1.06786 -0.00206 -0.00781 -0.00565 -0.01343 1.05443 D17 -1.14135 0.00139 0.00080 0.02764 0.02776 -1.11358 D18 1.06116 0.00128 -0.00072 0.03067 0.02943 1.09059 D19 3.12389 -0.00100 -0.00920 0.02234 0.01269 3.13658 D20 -0.94250 0.00034 0.00509 -0.00285 -0.00018 -0.94268 D21 -3.09927 0.00089 0.00389 0.00965 0.01201 -3.08726 D22 1.15733 0.00071 0.00963 0.00413 0.01212 1.16945 D23 1.10370 -0.00095 0.00279 -0.01906 -0.01622 1.08749 D24 -1.05307 -0.00041 0.00160 -0.00657 -0.00402 -1.05709 D25 -3.07965 -0.00058 0.00733 -0.01209 -0.00392 -3.08357 D26 -3.09041 -0.00017 0.00135 -0.00585 -0.00553 -3.09594 D27 1.03600 0.00037 0.00016 0.00665 0.00666 1.04267 D28 -0.99058 0.00020 0.00589 0.00113 0.00677 -0.98382 D29 1.03342 0.00073 -0.01459 -0.00781 -0.02240 1.01102 D30 -1.74312 -0.00550 -0.12920 -0.17783 -0.30422 -2.04734 D31 -3.05290 -0.00094 -0.00582 -0.03844 -0.04493 -3.09783 D32 0.45374 -0.00717 -0.12043 -0.20846 -0.32676 0.12699 D33 -0.97065 0.00047 -0.00035 -0.00581 -0.00753 -0.97818 D34 2.53599 -0.00576 -0.11496 -0.17584 -0.28935 2.24664 D35 -0.99658 -0.00080 0.01029 0.00986 0.01931 -0.97727 D36 3.13820 -0.00231 -0.01021 -0.02613 -0.03732 3.10088 D37 1.02353 0.00180 0.03220 0.00071 0.03179 1.05532 D38 3.07529 0.00109 0.01039 0.03874 0.04921 3.12450 D39 0.92689 -0.00042 -0.01010 0.00275 -0.00743 0.91946 D40 -1.18778 0.00369 0.03230 0.02960 0.06169 -1.12609 D41 1.04200 -0.00087 0.00676 -0.00279 0.00458 1.04658 D42 -1.10640 -0.00238 -0.01374 -0.03877 -0.05205 -1.15845 D43 3.06212 0.00173 0.02867 -0.01193 0.01706 3.07918 D44 3.09740 -0.00122 0.00005 -0.01817 -0.01661 3.08079 D45 -1.16450 -0.00088 -0.00505 -0.00963 -0.01312 -1.17762 D46 0.93647 -0.00075 -0.00241 -0.00465 -0.00487 0.93161 D47 1.05722 0.00080 -0.00185 0.00465 0.00166 1.05888 D48 3.07851 0.00114 -0.00694 0.01320 0.00515 3.08366 D49 -1.10370 0.00127 -0.00431 0.01818 0.01340 -1.09030 D50 -1.03455 -0.00060 -0.00495 -0.00896 -0.01387 -1.04841 D51 0.98674 -0.00026 -0.01005 -0.00042 -0.01038 0.97636 D52 3.08771 -0.00013 -0.00741 0.00456 -0.00213 3.08559 D53 0.06488 -0.00037 -0.00406 -0.01607 -0.02028 0.04459 D54 2.20796 0.00232 0.00914 0.01655 0.02573 2.23369 D55 -2.11626 0.00473 -0.03331 0.04338 0.00977 -2.10648 D56 -2.09281 -0.00248 -0.00987 -0.03660 -0.04653 -2.13935 D57 0.05027 0.00020 0.00333 -0.00398 -0.00052 0.04975 D58 2.00924 0.00261 -0.03913 0.02285 -0.01648 1.99276 D59 2.25997 -0.00450 0.01928 -0.06582 -0.04673 2.21323 D60 -1.88014 -0.00182 0.03248 -0.03320 -0.00072 -1.88085 D61 0.07883 0.00059 -0.00998 -0.00637 -0.01668 0.06215 D62 1.58114 0.00279 0.03103 0.03184 0.06293 1.64406 D63 -0.51222 0.00355 0.02320 0.03920 0.06287 -0.44935 D64 -2.58221 0.00272 0.03764 0.03184 0.06970 -2.51250 D65 -1.70348 -0.00151 -0.03043 -0.01349 -0.04397 -1.74746 D66 0.36346 -0.00009 -0.00869 -0.01940 -0.02878 0.33468 D67 2.40870 0.00138 -0.01054 0.00872 -0.00315 2.40555 D68 0.00203 0.00043 0.00260 0.00387 0.00632 0.00836 D69 2.15266 -0.00016 0.00192 -0.00711 -0.00572 2.14693 D70 -2.08676 0.00005 0.00166 -0.00415 -0.00291 -2.08967 D71 -2.14759 0.00048 0.00116 0.01312 0.01458 -2.13301 D72 0.00303 -0.00010 0.00049 0.00214 0.00254 0.00556 D73 2.04680 0.00011 0.00023 0.00510 0.00534 2.05214 D74 2.08629 0.00057 0.00146 0.01302 0.01475 2.10104 D75 -2.04628 -0.00002 0.00079 0.00204 0.00271 -2.04357 D76 -0.00251 0.00019 0.00053 0.00500 0.00552 0.00301 D77 0.74868 -0.00266 -0.04036 -0.03932 -0.07971 0.66897 D78 -1.29870 -0.00290 -0.03995 -0.03878 -0.07864 -1.37734 D79 2.78847 -0.00465 -0.05511 -0.04014 -0.09563 2.69284 D80 -0.68578 0.00140 0.04109 0.02476 0.06569 -0.62008 D81 1.36818 0.00393 0.06585 0.02377 0.08907 1.45725 D82 -2.75915 0.00540 0.06224 0.04624 0.10858 -2.65056 Item Value Threshold Converged? Maximum Force 0.017735 0.000450 NO RMS Force 0.002953 0.000300 NO Maximum Displacement 0.389171 0.001800 NO RMS Displacement 0.054122 0.001200 NO Predicted change in Energy=-1.315554D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.493437 0.311957 0.178713 2 6 0 1.014258 0.204342 0.185066 3 6 0 0.083440 2.633275 -0.056603 4 6 0 -0.973452 1.561816 0.050162 5 1 0 -1.089719 -0.588276 0.215186 6 1 0 -2.013689 1.827036 -0.057714 7 6 0 1.580050 0.850113 -1.107800 8 6 0 0.986599 2.307712 -1.276767 9 1 0 -0.345273 3.653313 -0.116662 10 1 0 1.363827 -0.840848 0.311130 11 6 0 1.014208 2.533299 1.186233 12 1 0 1.834715 3.262490 1.108201 13 1 0 0.434443 2.815556 2.083397 14 6 0 1.559707 1.099754 1.336215 15 1 0 2.660250 1.093499 1.340871 16 1 0 1.248739 0.669725 2.304954 17 1 0 1.760989 3.082905 -1.434871 18 1 0 2.687144 0.821706 -1.121940 19 8 0 1.226702 0.203129 -2.343291 20 8 0 0.304375 2.263282 -2.545584 21 6 0 0.071042 0.857666 -2.855298 22 1 0 -0.843279 0.524460 -2.343263 23 1 0 0.037426 0.737316 -3.935280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511544 0.000000 3 C 2.403472 2.612382 0.000000 4 C 1.345023 2.410794 1.508789 0.000000 5 H 1.080417 2.248526 3.439267 2.159547 0.000000 6 H 2.159289 3.443914 2.246770 1.078922 2.600371 7 C 2.498814 1.551980 2.554314 2.892709 3.308613 8 C 2.879578 2.561618 1.552575 2.481714 3.863129 9 H 3.357656 3.719511 1.108097 2.190159 4.319189 10 H 2.189960 1.109285 3.720772 3.362108 2.468377 11 C 2.867482 2.535030 1.555945 2.487012 3.887631 12 H 3.871677 3.298121 2.195369 3.449281 4.917132 13 H 3.279754 3.279982 2.176241 2.772738 4.171253 14 C 2.485123 1.557055 2.543815 2.878251 3.335507 15 H 3.450676 2.199040 3.311162 3.884462 4.261197 16 H 2.772017 2.183000 3.284874 3.289080 3.379065 17 H 3.919725 3.386434 2.217197 3.463554 4.932220 18 H 3.473851 2.210872 3.346042 3.914276 4.247429 19 O 3.054706 2.537267 3.527265 3.523539 3.540895 20 O 3.444701 3.492795 2.526012 2.977045 4.206749 21 C 3.133952 3.249662 3.314459 3.166780 3.586919 22 H 2.554978 3.153628 3.245724 2.611807 2.800817 23 H 4.169854 4.267963 4.317512 4.193497 4.500447 6 7 8 9 10 6 H 0.000000 7 C 3.869369 0.000000 8 C 3.273969 1.582823 0.000000 9 H 2.474343 3.542196 2.220444 0.000000 10 H 4.319869 2.217986 3.546428 4.827164 0.000000 11 C 3.348787 2.901013 2.473463 2.190925 3.503271 12 H 4.269672 3.285586 2.705360 2.530885 4.206476 13 H 3.399247 3.919071 3.442888 2.479930 4.168209 14 C 3.903991 2.456815 2.935181 3.501495 2.203430 15 H 4.933541 2.687389 3.335783 4.208351 2.546130 16 H 4.191063 3.433540 3.947207 4.160155 2.504079 17 H 4.209746 2.263863 1.107069 2.549388 4.313015 18 H 4.923525 1.107550 2.263634 4.268973 2.562996 19 O 4.284982 1.438709 2.371580 4.396903 2.855634 20 O 3.428298 2.385711 1.441284 2.872959 4.349584 21 C 3.621086 2.308876 2.330802 3.935618 3.818705 22 H 2.879288 2.739515 2.768728 3.872400 3.712302 23 H 4.519964 3.222895 3.230288 4.819890 4.720375 11 12 13 14 15 11 C 0.000000 12 H 1.100473 0.000000 13 H 1.104853 1.763950 0.000000 14 C 1.541141 2.192042 2.183684 0.000000 15 H 2.192348 2.332416 2.910505 1.100570 0.000000 16 H 2.186195 2.915136 2.305809 1.104573 1.761081 17 H 2.780276 2.550471 3.769537 3.413550 3.531452 18 H 3.325045 3.414321 4.395939 2.718630 2.477909 19 O 4.234665 4.652115 5.200771 3.801788 4.052268 20 O 3.808310 4.085401 4.663624 4.242407 4.692874 21 C 4.475632 4.960146 5.325045 4.454606 4.936340 22 H 4.465763 5.155683 5.145582 4.432140 5.115796 23 H 5.514485 5.919750 6.379746 5.498850 5.902867 16 17 18 19 20 16 H 0.000000 17 H 4.480193 0.000000 18 H 3.719639 2.463475 0.000000 19 O 4.671658 3.066562 2.001807 0.000000 20 O 5.192202 2.006785 3.127697 2.266239 0.000000 21 C 5.296272 3.134521 3.138441 1.423418 1.458124 22 H 5.099369 3.762051 3.747516 2.094773 2.093215 23 H 6.357072 3.837251 3.865619 2.057707 2.081126 21 22 23 21 C 0.000000 22 H 1.099632 0.000000 23 H 1.087186 1.831793 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 -0.596202 0.591063 1.513343 2 6 0 -0.708805 1.299103 0.182643 3 6 0 -0.749751 -1.309602 0.050274 4 6 0 -0.613050 -0.752148 1.445624 5 1 0 -0.452478 1.171977 2.412890 6 1 0 -0.461196 -1.424745 2.275460 7 6 0 0.425851 0.809783 -0.756380 8 6 0 0.427709 -0.772222 -0.807223 9 1 0 -0.804734 -2.416224 0.034628 10 1 0 -0.708823 2.403281 0.288963 11 6 0 -2.035901 -0.716401 -0.593848 12 1 0 -2.131832 -1.055397 -1.636402 13 1 0 -2.914749 -1.116412 -0.056897 14 6 0 -2.018670 0.822428 -0.511229 15 1 0 -2.111438 1.273545 -1.510800 16 1 0 -2.885869 1.185807 0.068429 17 1 0 0.407745 -1.179798 -1.836341 18 1 0 0.354319 1.281779 -1.755764 19 8 0 1.767059 1.129758 -0.345698 20 8 0 1.740437 -1.136306 -0.336598 21 6 0 2.269885 0.015639 0.383701 22 1 0 1.887690 0.000763 1.414669 23 1 0 3.355004 0.001948 0.318104 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0138631 1.1679942 1.0676512 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 388.2010905618 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\endo rerun\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.003873 0.003042 0.000760 Ang= 0.57 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) = -0.110446065093 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002237176 0.002077821 -0.002840538 2 6 0.001431791 -0.000136842 0.000430231 3 6 0.001518128 0.001884129 -0.000918264 4 6 0.000571644 -0.005338723 -0.002170333 5 1 0.001164052 0.000405537 0.002261142 6 1 0.000075734 0.001126010 0.003114079 7 6 0.004206996 0.010484187 0.000045248 8 6 0.007972622 -0.003572069 0.000770571 9 1 -0.000711765 -0.000787483 -0.003179726 10 1 -0.000685370 0.000696267 -0.002465178 11 6 -0.002811289 0.000227580 0.001460524 12 1 0.000953865 0.000707844 -0.000147129 13 1 0.000245220 0.000211084 0.000639204 14 6 -0.002527304 -0.002092064 0.000932700 15 1 0.001151014 -0.000029124 -0.000143095 16 1 -0.000152179 0.000005883 0.000280264 17 1 -0.000081961 -0.000221170 0.000763272 18 1 -0.000049795 -0.000040449 0.000002764 19 8 0.000251800 -0.010902549 0.004402484 20 8 -0.006715311 -0.005551502 0.001232044 21 6 -0.007225673 0.010212764 -0.000598801 22 1 -0.000279561 -0.000959194 -0.000061537 23 1 0.003934518 0.001592063 -0.003809927 ------------------------------------------------------------------- Cartesian Forces: Max 0.010902549 RMS 0.003257529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007826229 RMS 0.001354601 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.33D-02 DEPred=-1.32D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.02D-01 DXNew= 3.4053D+00 2.7056D+00 Trust test= 1.01D+00 RLast= 9.02D-01 DXMaxT set to 2.71D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00561 0.00809 0.01408 0.01520 0.01736 Eigenvalues --- 0.02092 0.02801 0.03357 0.03422 0.03775 Eigenvalues --- 0.04205 0.04589 0.04759 0.04902 0.04964 Eigenvalues --- 0.05097 0.05247 0.06188 0.06953 0.07497 Eigenvalues --- 0.07658 0.07958 0.08036 0.08290 0.08376 Eigenvalues --- 0.08973 0.09441 0.10353 0.10457 0.12436 Eigenvalues --- 0.12559 0.13001 0.13981 0.15803 0.15887 Eigenvalues --- 0.17047 0.18457 0.21894 0.24006 0.24936 Eigenvalues --- 0.25923 0.26417 0.27297 0.27541 0.28557 Eigenvalues --- 0.29806 0.30322 0.31440 0.31451 0.31554 Eigenvalues --- 0.31581 0.31582 0.31585 0.31616 0.31933 Eigenvalues --- 0.36564 0.37228 0.37477 0.38473 0.42993 Eigenvalues --- 0.53096 0.68209 2.12931 RFO step: Lambda=-2.01355022D-03 EMin= 5.61162303D-03 Quartic linear search produced a step of 0.37836. Iteration 1 RMS(Cart)= 0.03177101 RMS(Int)= 0.00199434 Iteration 2 RMS(Cart)= 0.00115790 RMS(Int)= 0.00164119 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00164119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85640 -0.00015 0.00362 -0.00332 0.00104 2.85744 R2 2.54172 -0.00338 -0.00584 -0.00575 -0.00992 2.53181 R3 2.04169 -0.00090 -0.00113 -0.00458 -0.00571 2.03599 R4 2.93282 0.00007 -0.00399 -0.00025 -0.00476 2.92805 R5 2.09624 -0.00115 0.00040 -0.00459 -0.00419 2.09206 R6 2.94241 -0.00049 -0.00259 0.00352 0.00074 2.94315 R7 2.85120 0.00117 0.00257 0.00775 0.01098 2.86218 R8 2.93394 -0.00061 -0.00347 0.00019 -0.00378 2.93016 R9 2.09400 -0.00028 -0.00325 0.00009 -0.00316 2.09084 R10 2.94031 0.00059 -0.00543 0.00705 0.00170 2.94201 R11 2.03887 -0.00011 -0.00503 0.00083 -0.00421 2.03466 R12 2.99110 -0.00394 -0.01460 -0.02084 -0.03686 2.95424 R13 2.09297 -0.00005 0.00752 -0.00252 0.00499 2.09796 R14 2.71877 0.00321 -0.00491 0.01564 0.01064 2.72941 R15 2.09206 -0.00032 0.00602 -0.00258 0.00344 2.09549 R16 2.72363 0.00190 0.00245 0.00646 0.00904 2.73267 R17 2.07959 0.00119 -0.00137 0.00558 0.00420 2.08380 R18 2.08787 0.00044 -0.00092 0.00230 0.00138 2.08925 R19 2.91234 0.00078 -0.00289 0.01378 0.01074 2.92308 R20 2.07978 0.00115 -0.00156 0.00546 0.00390 2.08367 R21 2.08734 0.00029 -0.00185 0.00202 0.00017 2.08751 R22 2.68987 0.00783 0.01135 0.00239 0.01364 2.70351 R23 2.75545 -0.00509 0.00644 -0.00451 0.00188 2.75734 R24 2.07800 0.00049 -0.00552 0.00349 -0.00203 2.07597 R25 2.05448 0.00349 -0.00360 0.01094 0.00734 2.06183 A1 2.00704 0.00016 0.00063 -0.00356 -0.00378 2.00326 A2 2.08407 -0.00089 -0.00292 -0.00234 -0.01438 2.06968 A3 2.19018 0.00075 0.02391 0.00502 0.01957 2.20975 A4 1.90764 0.00020 -0.00665 0.00851 0.00293 1.91057 A5 1.96263 -0.00024 -0.00050 -0.00670 -0.00782 1.95482 A6 1.88765 -0.00080 -0.00226 -0.01340 -0.01562 1.87203 A7 1.95179 -0.00066 -0.00175 -0.01676 -0.01941 1.93238 A8 1.82233 0.00115 0.00512 0.01433 0.01924 1.84156 A9 1.92562 0.00044 0.00648 0.01557 0.02246 1.94808 A10 1.89040 0.00005 -0.00419 0.01343 0.01021 1.90060 A11 1.96766 0.00004 -0.00586 -0.00492 -0.01125 1.95641 A12 1.89324 -0.00112 -0.00222 -0.01603 -0.01835 1.87489 A13 1.95573 -0.00073 -0.00088 -0.01970 -0.02143 1.93429 A14 1.84034 0.00110 -0.00193 0.00898 0.00706 1.84740 A15 1.91121 0.00070 0.01540 0.01895 0.03465 1.94587 A16 2.00058 0.00004 0.00167 -0.00031 0.00051 2.00109 A17 2.19207 0.00071 0.02088 0.00459 0.01628 2.20835 A18 2.08717 -0.00072 0.00007 -0.00456 -0.01359 2.07359 A19 1.91285 0.00008 -0.00052 0.00235 0.00184 1.91468 A20 1.94376 0.00041 0.01076 0.00031 0.01095 1.95471 A21 2.02497 -0.00212 -0.01410 -0.02149 -0.03532 1.98965 A22 1.97908 0.00034 -0.00521 0.00773 0.00250 1.98158 A23 1.80325 0.00059 0.01174 0.00072 0.01200 1.81525 A24 1.79569 0.00070 -0.00372 0.01050 0.00703 1.80272 A25 1.90425 0.00052 0.00784 0.00048 0.00809 1.91235 A26 1.95230 0.00036 0.00344 0.00162 0.00425 1.95655 A27 2.00751 -0.00287 -0.01669 -0.01846 -0.03495 1.97256 A28 1.97992 -0.00012 0.01059 -0.00064 0.00982 1.98974 A29 1.81632 0.00101 0.00737 0.00349 0.01087 1.82718 A30 1.79976 0.00105 -0.01251 0.01348 0.00056 1.80031 A31 1.92496 0.00023 -0.00113 0.00040 -0.00076 1.92419 A32 1.89473 0.00062 0.00138 0.00789 0.00937 1.90410 A33 1.92756 -0.00091 0.00097 -0.00896 -0.00816 1.91939 A34 1.85412 -0.00023 0.00095 -0.00192 -0.00099 1.85313 A35 1.93836 -0.00018 -0.00341 0.00039 -0.00315 1.93522 A36 1.92234 0.00052 0.00135 0.00277 0.00433 1.92666 A37 1.91662 -0.00027 0.00201 -0.00242 -0.00088 1.91574 A38 1.92854 -0.00004 -0.00302 -0.00090 -0.00373 1.92481 A39 1.90275 0.00021 0.00053 0.00218 0.00277 1.90552 A40 1.93869 -0.00035 -0.00313 0.00063 -0.00263 1.93606 A41 1.92606 0.00047 0.00253 0.00051 0.00342 1.92948 A42 1.85001 0.00001 0.00113 0.00015 0.00122 1.85123 A43 1.87707 -0.00150 -0.00285 0.01487 0.01031 1.88738 A44 1.86759 0.00179 -0.00486 0.01269 0.00677 1.87436 A45 1.81002 -0.00033 0.01239 -0.00270 0.00849 1.81851 A46 1.94791 -0.00063 0.00522 -0.00341 0.00205 1.94997 A47 1.90871 -0.00080 -0.01815 -0.00486 -0.02257 1.88614 A48 1.90314 0.00030 -0.00827 0.00266 -0.00541 1.89772 A49 1.89933 -0.00079 -0.00402 -0.00782 -0.01145 1.88789 A50 1.98592 0.00203 0.01241 0.01437 0.02682 2.01274 D1 -0.98094 0.00038 -0.00635 0.00362 -0.00231 -0.98324 D2 3.12374 0.00125 0.00137 0.02377 0.02601 -3.13343 D3 0.99304 0.00141 -0.00491 0.01776 0.01356 1.00660 D4 2.09811 0.00072 0.10450 -0.01067 0.09162 2.18973 D5 -0.08039 0.00159 0.11223 0.00948 0.11993 0.03954 D6 -2.21110 0.00175 0.10594 0.00348 0.10748 -2.10362 D7 -0.00592 0.00015 0.00493 0.00305 0.00803 0.00211 D8 3.04665 0.00048 0.11378 -0.00092 0.11700 -3.11953 D9 -3.08059 -0.00014 -0.10726 0.01867 -0.09322 3.10938 D10 -0.02802 0.00019 0.00159 0.01470 0.01575 -0.01227 D11 0.90265 -0.00021 0.00757 0.00669 0.01439 0.91703 D12 3.10682 0.00058 0.00820 0.01871 0.02717 3.13399 D13 -1.13038 0.00034 0.00186 0.01785 0.02008 -1.11030 D14 3.08745 -0.00084 0.00062 -0.00760 -0.00701 3.08044 D15 -0.99156 -0.00004 0.00125 0.00441 0.00577 -0.98579 D16 1.05443 -0.00029 -0.00508 0.00355 -0.00132 1.05311 D17 -1.11358 0.00003 0.01050 0.01097 0.02118 -1.09241 D18 1.09059 0.00083 0.01113 0.02298 0.03396 1.12455 D19 3.13658 0.00058 0.00480 0.02212 0.02688 -3.11973 D20 -0.94268 -0.00111 -0.00007 -0.01856 -0.01957 -0.96226 D21 -3.08726 -0.00046 0.00454 -0.01711 -0.01319 -3.10045 D22 1.16945 -0.00057 0.00458 -0.01807 -0.01417 1.15528 D23 1.08749 -0.00067 -0.00614 -0.00778 -0.01394 1.07354 D24 -1.05709 -0.00002 -0.00152 -0.00633 -0.00756 -1.06465 D25 -3.08357 -0.00013 -0.00148 -0.00729 -0.00854 -3.09211 D26 -3.09594 -0.00056 -0.00209 -0.01132 -0.01363 -3.10957 D27 1.04267 0.00009 0.00252 -0.00987 -0.00725 1.03542 D28 -0.98382 -0.00002 0.00256 -0.01082 -0.00822 -0.99204 D29 1.01102 -0.00073 -0.00847 -0.01335 -0.02211 0.98891 D30 -2.04734 -0.00112 -0.11511 -0.01014 -0.12363 -2.17097 D31 -3.09783 -0.00161 -0.01700 -0.03217 -0.04980 3.13555 D32 0.12699 -0.00199 -0.12363 -0.02895 -0.15132 -0.02433 D33 -0.97818 -0.00148 -0.00285 -0.02258 -0.02610 -1.00428 D34 2.24664 -0.00187 -0.10948 -0.01936 -0.12763 2.11901 D35 -0.97727 0.00060 0.00731 0.01823 0.02540 -0.95187 D36 3.10088 0.00011 -0.01412 0.01753 0.00315 3.10403 D37 1.05532 0.00046 0.01203 0.01155 0.02305 1.07837 D38 3.12450 0.00102 0.01862 0.02831 0.04697 -3.11172 D39 0.91946 0.00052 -0.00281 0.02761 0.02472 0.94419 D40 -1.12609 0.00087 0.02334 0.02163 0.04462 -1.08147 D41 1.04658 -0.00011 0.00173 0.01055 0.01259 1.05917 D42 -1.15845 -0.00060 -0.01969 0.00985 -0.00966 -1.16811 D43 3.07918 -0.00025 0.00646 0.00388 0.01024 3.08942 D44 3.08079 0.00010 -0.00628 0.00928 0.00363 3.08442 D45 -1.17762 0.00031 -0.00496 0.01173 0.00743 -1.17019 D46 0.93161 0.00079 -0.00184 0.01465 0.01365 0.94526 D47 1.05888 0.00001 0.00063 -0.00324 -0.00301 1.05587 D48 3.08366 0.00022 0.00195 -0.00079 0.00079 3.08444 D49 -1.09030 0.00070 0.00507 0.00213 0.00701 -1.08330 D50 -1.04841 -0.00013 -0.00525 0.00488 -0.00051 -1.04892 D51 0.97636 0.00008 -0.00393 0.00733 0.00329 0.97965 D52 3.08559 0.00056 -0.00080 0.01024 0.00951 3.09510 D53 0.04459 0.00001 -0.00767 -0.01308 -0.02085 0.02374 D54 2.23369 0.00080 0.00974 -0.01106 -0.00136 2.23233 D55 -2.10648 0.00255 0.00370 0.00646 0.00996 -2.09652 D56 -2.13935 -0.00084 -0.01761 -0.02104 -0.03868 -2.17802 D57 0.04975 -0.00005 -0.00020 -0.01902 -0.01919 0.03057 D58 1.99276 0.00170 -0.00623 -0.00149 -0.00786 1.98490 D59 2.21323 -0.00212 -0.01768 -0.03690 -0.05469 2.15854 D60 -1.88085 -0.00133 -0.00027 -0.03488 -0.03520 -1.91605 D61 0.06215 0.00042 -0.00631 -0.01735 -0.02387 0.03828 D62 1.64406 0.00124 0.02381 0.02503 0.04861 1.69267 D63 -0.44935 0.00191 0.02379 0.03353 0.05752 -0.39183 D64 -2.51250 0.00104 0.02637 0.02065 0.04717 -2.46533 D65 -1.74746 0.00003 -0.01664 0.00292 -0.01345 -1.76091 D66 0.33468 -0.00023 -0.01089 -0.00427 -0.01544 0.31924 D67 2.40555 0.00047 -0.00119 0.00200 0.00015 2.40570 D68 0.00836 -0.00001 0.00239 0.00036 0.00269 0.01105 D69 2.14693 -0.00048 -0.00217 -0.00201 -0.00437 2.14256 D70 -2.08967 -0.00039 -0.00110 -0.00112 -0.00235 -2.09203 D71 -2.13301 0.00045 0.00552 0.00582 0.01142 -2.12159 D72 0.00556 -0.00002 0.00096 0.00345 0.00435 0.00991 D73 2.05214 0.00007 0.00202 0.00434 0.00638 2.05852 D74 2.10104 0.00052 0.00558 0.00623 0.01188 2.11292 D75 -2.04357 0.00005 0.00102 0.00386 0.00481 -2.03876 D76 0.00301 0.00014 0.00209 0.00475 0.00684 0.00985 D77 0.66897 -0.00249 -0.03016 -0.04214 -0.07230 0.59667 D78 -1.37734 -0.00235 -0.02976 -0.04210 -0.07178 -1.44913 D79 2.69284 -0.00392 -0.03618 -0.05464 -0.09103 2.60180 D80 -0.62008 0.00186 0.02486 0.02953 0.05467 -0.56542 D81 1.45725 0.00110 0.03370 0.02541 0.05897 1.51623 D82 -2.65056 0.00330 0.04108 0.03990 0.08125 -2.56931 Item Value Threshold Converged? Maximum Force 0.007826 0.000450 NO RMS Force 0.001355 0.000300 NO Maximum Displacement 0.190132 0.001800 NO RMS Displacement 0.031787 0.001200 NO Predicted change in Energy=-2.041629D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.482609 0.305799 0.175859 2 6 0 1.026348 0.208508 0.177960 3 6 0 0.091808 2.627424 -0.073223 4 6 0 -0.964939 1.549211 0.048254 5 1 0 -1.057509 -0.596445 0.303251 6 1 0 -2.002525 1.836721 0.042899 7 6 0 1.587128 0.852382 -1.115013 8 6 0 1.010794 2.296475 -1.277470 9 1 0 -0.352246 3.634927 -0.182452 10 1 0 1.374378 -0.837735 0.277219 11 6 0 0.997279 2.537132 1.190001 12 1 0 1.821502 3.266465 1.121665 13 1 0 0.406370 2.822597 2.079751 14 6 0 1.545189 1.098995 1.345641 15 1 0 2.647621 1.097664 1.366646 16 1 0 1.220546 0.662259 2.306970 17 1 0 1.783663 3.075098 -1.438875 18 1 0 2.695877 0.810651 -1.153226 19 8 0 1.187520 0.178000 -2.328127 20 8 0 0.303010 2.269152 -2.538185 21 6 0 0.059044 0.869640 -2.871171 22 1 0 -0.879406 0.552432 -2.396282 23 1 0 0.090221 0.767875 -3.957039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512092 0.000000 3 C 2.404566 2.605305 0.000000 4 C 1.339775 2.404066 1.514601 0.000000 5 H 1.077397 2.237434 3.443254 2.162738 0.000000 6 H 2.161375 3.441422 2.241635 1.076696 2.623192 7 C 2.499782 1.549460 2.544029 2.889949 3.332368 8 C 2.881875 2.545216 1.550572 2.493886 3.891728 9 H 3.350891 3.710898 1.106425 2.186053 4.317154 10 H 2.183196 1.107069 3.711485 3.349976 2.443967 11 C 2.863110 2.539205 1.556844 2.475858 3.850687 12 H 3.868982 3.297568 2.197264 3.444623 4.886777 13 H 3.278622 3.291602 2.184568 2.762061 4.121741 14 C 2.471744 1.557448 2.541965 2.861233 3.276452 15 H 3.441419 2.198203 3.308409 3.872034 4.210559 16 H 2.751261 2.185472 3.286524 3.265705 3.284625 17 H 3.925859 3.377132 2.219862 3.477743 4.958578 18 H 3.481970 2.218548 3.353840 3.923085 4.264875 19 O 3.012575 2.511449 3.504976 3.487188 3.544583 20 O 3.440637 3.485242 2.499801 2.969120 4.258688 21 C 3.145742 3.266492 3.304451 3.167554 3.670565 22 H 2.614227 3.221320 3.262738 2.641333 2.939238 23 H 4.197915 4.276382 4.306037 4.214999 4.618304 6 7 8 9 10 6 H 0.000000 7 C 3.898113 0.000000 8 C 3.321873 1.563316 0.000000 9 H 2.451071 3.517583 2.201907 0.000000 10 H 4.314057 2.200015 3.517460 4.816350 0.000000 11 C 3.287132 2.915372 2.479216 2.215851 3.516405 12 H 4.222687 3.299312 2.711822 2.561575 4.213961 13 H 3.305071 3.934775 3.451531 2.520504 4.193351 14 C 3.850669 2.473337 2.932618 3.516572 2.218474 15 H 4.891049 2.709878 3.332822 4.223341 2.560032 16 H 4.110178 3.446809 3.944980 4.184215 2.528544 17 H 4.250229 2.254768 1.108888 2.540494 4.292174 18 H 4.955654 1.110192 2.250025 4.267316 2.551413 19 O 4.306913 1.444342 2.371296 4.350303 2.802581 20 O 3.487762 2.383613 1.446065 2.800746 4.327479 21 C 3.698258 2.327967 2.341275 3.878811 3.815441 22 H 2.976643 2.795605 2.804689 3.831542 3.762940 23 H 4.639129 3.213252 3.219342 4.760595 4.707015 11 12 13 14 15 11 C 0.000000 12 H 1.102697 0.000000 13 H 1.105585 1.765657 0.000000 14 C 1.546825 2.196461 2.192403 0.000000 15 H 2.197021 2.333707 2.916697 1.102633 0.000000 16 H 2.193768 2.923694 2.319822 1.104665 1.763612 17 H 2.796211 2.567960 3.787007 3.422774 3.539438 18 H 3.369968 3.459868 4.443187 2.766146 2.536624 19 O 4.240156 4.673502 5.199373 3.804304 4.077870 20 O 3.801735 4.085946 4.652130 4.242214 4.702902 21 C 4.489313 4.979334 5.333508 4.476911 4.971098 22 H 4.508038 5.199696 5.180902 4.492147 5.186215 23 H 5.517703 5.918912 6.384721 5.508629 5.915292 16 17 18 19 20 16 H 0.000000 17 H 4.491130 0.000000 18 H 3.764515 2.457936 0.000000 19 O 4.660442 3.088581 2.013897 0.000000 20 O 5.186473 2.012551 3.125883 2.280219 0.000000 21 C 5.310860 3.144810 3.147650 1.430636 1.459121 22 H 5.151936 3.791096 3.794010 2.101672 2.089347 23 H 6.366051 3.812109 3.827877 2.050701 2.076598 21 22 23 21 C 0.000000 22 H 1.098557 0.000000 23 H 1.091072 1.850014 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 -0.597799 0.634318 1.487100 2 6 0 -0.707671 1.299930 0.133841 3 6 0 -0.731087 -1.304514 0.071082 4 6 0 -0.611170 -0.705049 1.456823 5 1 0 -0.547804 1.256681 2.365137 6 1 0 -0.563372 -1.365788 2.305594 7 6 0 0.430207 0.790383 -0.786171 8 6 0 0.430045 -0.772776 -0.808294 9 1 0 -0.731871 -2.410684 0.094814 10 1 0 -0.683755 2.404012 0.211506 11 6 0 -2.037231 -0.746807 -0.566659 12 1 0 -2.140819 -1.109122 -1.602969 13 1 0 -2.908098 -1.143668 -0.013116 14 6 0 -2.028905 0.799334 -0.521437 15 1 0 -2.138375 1.223544 -1.533298 16 1 0 -2.888382 1.174849 0.062147 17 1 0 0.415340 -1.209485 -1.827460 18 1 0 0.384428 1.248063 -1.796596 19 8 0 1.755673 1.133336 -0.326118 20 8 0 1.734616 -1.146720 -0.308931 21 6 0 2.283271 0.011709 0.388244 22 1 0 1.936008 -0.006606 1.430309 23 1 0 3.366425 0.006107 0.257152 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0211663 1.1690021 1.0667154 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 388.1813712752 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\endo rerun\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.011307 0.001200 -0.001218 Ang= 1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112856776885 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 0.000079173 -0.001611575 0.002391039 2 6 0.001391531 -0.000528642 -0.000119211 3 6 -0.000016461 -0.000434457 -0.000249370 4 6 -0.000019028 0.002180162 0.001635611 5 1 -0.000919258 -0.000333785 -0.000937352 6 1 -0.000982287 -0.000077710 -0.000565627 7 6 0.004489967 0.003722529 -0.001965813 8 6 0.002637785 0.001990599 -0.002739710 9 1 0.000070978 0.000346682 -0.000378122 10 1 0.000433715 -0.000070161 -0.000138343 11 6 -0.001169154 -0.000372101 0.000194792 12 1 0.000011048 -0.000097545 0.000009798 13 1 0.000442907 -0.000368850 -0.000403391 14 6 -0.000782207 -0.000359040 -0.000548512 15 1 0.000007460 0.000163530 -0.000019341 16 1 -0.000185527 0.000410960 -0.000204289 17 1 -0.000631611 -0.000771039 0.000830784 18 1 -0.001533276 -0.000728368 0.000089612 19 8 -0.000700274 -0.006073644 0.003723378 20 8 -0.003546012 -0.007334889 0.000584285 21 6 -0.001271212 0.010757796 0.001040362 22 1 0.000331418 -0.001498955 -0.000168659 23 1 0.001860325 0.001088502 -0.002061923 ------------------------------------------------------------------- Cartesian Forces: Max 0.010757796 RMS 0.002199307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006486295 RMS 0.000850789 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -2.41D-03 DEPred=-2.04D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 4.33D-01 DXNew= 4.5503D+00 1.3001D+00 Trust test= 1.18D+00 RLast= 4.33D-01 DXMaxT set to 2.71D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00560 0.00794 0.01390 0.01538 0.01764 Eigenvalues --- 0.02116 0.02794 0.02856 0.03350 0.03796 Eigenvalues --- 0.04171 0.04575 0.04720 0.04968 0.04996 Eigenvalues --- 0.05086 0.05239 0.06019 0.06977 0.07476 Eigenvalues --- 0.07702 0.07946 0.07967 0.08355 0.08465 Eigenvalues --- 0.08787 0.09383 0.10303 0.10473 0.12413 Eigenvalues --- 0.12524 0.13035 0.13889 0.15882 0.16047 Eigenvalues --- 0.16946 0.18363 0.21991 0.24530 0.24951 Eigenvalues --- 0.25948 0.26626 0.27334 0.27542 0.28560 Eigenvalues --- 0.29785 0.30331 0.31436 0.31456 0.31565 Eigenvalues --- 0.31577 0.31581 0.31583 0.31623 0.32263 Eigenvalues --- 0.36524 0.37229 0.37453 0.38460 0.43001 Eigenvalues --- 0.53868 0.68345 2.11765 RFO step: Lambda=-6.44967011D-04 EMin= 5.59515226D-03 Quartic linear search produced a step of 0.21381. Iteration 1 RMS(Cart)= 0.01206664 RMS(Int)= 0.00021439 Iteration 2 RMS(Cart)= 0.00023736 RMS(Int)= 0.00013073 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00013073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85744 0.00132 0.00022 0.00726 0.00753 2.86497 R2 2.53181 0.00158 -0.00212 0.00387 0.00185 2.53366 R3 2.03599 0.00066 -0.00122 0.00202 0.00080 2.03679 R4 2.92805 0.00100 -0.00102 0.00226 0.00118 2.92923 R5 2.09206 0.00019 -0.00090 0.00090 0.00000 2.09206 R6 2.94315 -0.00082 0.00016 -0.00348 -0.00332 2.93983 R7 2.86218 0.00001 0.00235 -0.00001 0.00236 2.86454 R8 2.93016 0.00081 -0.00081 0.00217 0.00132 2.93148 R9 2.09084 0.00032 -0.00068 0.00076 0.00009 2.09093 R10 2.94201 -0.00062 0.00036 -0.00400 -0.00360 2.93841 R11 2.03466 0.00093 -0.00090 0.00272 0.00182 2.03648 R12 2.95424 0.00030 -0.00788 0.00004 -0.00798 2.94626 R13 2.09796 -0.00151 0.00107 -0.00425 -0.00318 2.09477 R14 2.72941 0.00010 0.00228 0.00034 0.00258 2.73199 R15 2.09549 -0.00110 0.00074 -0.00295 -0.00221 2.09328 R16 2.73267 -0.00055 0.00193 -0.00462 -0.00264 2.73003 R17 2.08380 -0.00006 0.00090 -0.00051 0.00038 2.08418 R18 2.08925 -0.00066 0.00030 -0.00259 -0.00229 2.08696 R19 2.92308 -0.00020 0.00230 -0.00158 0.00077 2.92385 R20 2.08367 0.00001 0.00083 -0.00032 0.00051 2.08418 R21 2.08751 -0.00029 0.00004 -0.00125 -0.00121 2.08630 R22 2.70351 0.00355 0.00292 0.00094 0.00383 2.70734 R23 2.75734 -0.00649 0.00040 -0.00522 -0.00480 2.75254 R24 2.07597 0.00008 -0.00043 0.00012 -0.00031 2.07566 R25 2.06183 0.00200 0.00157 0.00443 0.00600 2.06782 A1 2.00326 -0.00042 -0.00081 -0.00088 -0.00172 2.00154 A2 2.06968 0.00087 -0.00308 0.00475 0.00123 2.07092 A3 2.20975 -0.00044 0.00418 -0.00322 0.00051 2.21027 A4 1.91057 0.00073 0.00063 0.00082 0.00155 1.91212 A5 1.95482 -0.00003 -0.00167 0.00424 0.00254 1.95736 A6 1.87203 -0.00069 -0.00334 -0.00512 -0.00848 1.86355 A7 1.93238 -0.00025 -0.00415 -0.00217 -0.00642 1.92597 A8 1.84156 -0.00020 0.00411 0.00030 0.00436 1.84593 A9 1.94808 0.00043 0.00480 0.00162 0.00651 1.95459 A10 1.90060 0.00086 0.00218 0.00506 0.00731 1.90792 A11 1.95641 -0.00021 -0.00241 0.00075 -0.00162 1.95479 A12 1.87489 -0.00057 -0.00392 -0.00486 -0.00881 1.86608 A13 1.93429 -0.00026 -0.00458 -0.00311 -0.00778 1.92652 A14 1.84740 -0.00025 0.00151 -0.00033 0.00119 1.84859 A15 1.94587 0.00044 0.00741 0.00247 0.00994 1.95581 A16 2.00109 -0.00006 0.00011 0.00023 0.00022 2.00131 A17 2.20835 -0.00025 0.00348 -0.00131 0.00168 2.21002 A18 2.07359 0.00032 -0.00290 0.00134 -0.00205 2.07153 A19 1.91468 -0.00011 0.00039 0.00126 0.00163 1.91631 A20 1.95471 -0.00036 0.00234 -0.00093 0.00130 1.95601 A21 1.98965 -0.00022 -0.00755 -0.01170 -0.01916 1.97050 A22 1.98158 0.00076 0.00053 0.00925 0.00978 1.99136 A23 1.81525 -0.00009 0.00257 0.00537 0.00773 1.82298 A24 1.80272 0.00008 0.00150 -0.00329 -0.00180 1.80092 A25 1.91235 0.00011 0.00173 0.00016 0.00183 1.91418 A26 1.95655 -0.00016 0.00091 -0.00062 0.00021 1.95676 A27 1.97256 -0.00069 -0.00747 -0.00698 -0.01428 1.95828 A28 1.98974 0.00000 0.00210 0.00210 0.00422 1.99396 A29 1.82718 0.00002 0.00232 0.00161 0.00377 1.83096 A30 1.80031 0.00072 0.00012 0.00372 0.00376 1.80407 A31 1.92419 -0.00002 -0.00016 0.00029 0.00012 1.92431 A32 1.90410 0.00002 0.00200 0.00134 0.00337 1.90747 A33 1.91939 0.00028 -0.00175 0.00111 -0.00068 1.91871 A34 1.85313 0.00008 -0.00021 0.00028 0.00006 1.85319 A35 1.93522 -0.00034 -0.00067 -0.00131 -0.00196 1.93325 A36 1.92666 -0.00002 0.00092 -0.00171 -0.00079 1.92588 A37 1.91574 0.00030 -0.00019 0.00229 0.00203 1.91777 A38 1.92481 -0.00005 -0.00080 0.00151 0.00074 1.92555 A39 1.90552 0.00007 0.00059 -0.00002 0.00059 1.90611 A40 1.93606 -0.00029 -0.00056 -0.00126 -0.00180 1.93425 A41 1.92948 -0.00019 0.00073 -0.00400 -0.00325 1.92623 A42 1.85123 0.00015 0.00026 0.00143 0.00167 1.85291 A43 1.88738 -0.00151 0.00220 -0.00054 0.00089 1.88827 A44 1.87436 0.00115 0.00145 0.00285 0.00390 1.87826 A45 1.81851 0.00141 0.00181 0.01210 0.01348 1.83199 A46 1.94997 -0.00158 0.00044 -0.00981 -0.00935 1.94061 A47 1.88614 -0.00038 -0.00483 -0.00401 -0.00864 1.87750 A48 1.89772 0.00071 -0.00116 0.00261 0.00158 1.89931 A49 1.88789 -0.00101 -0.00245 -0.00733 -0.00965 1.87824 A50 2.01274 0.00091 0.00574 0.00705 0.01277 2.02551 D1 -0.98324 0.00045 -0.00049 0.00247 0.00204 -0.98120 D2 -3.13343 0.00027 0.00556 0.00175 0.00740 -3.12603 D3 1.00660 0.00022 0.00290 0.00054 0.00346 1.01006 D4 2.18973 -0.00015 0.01959 -0.01844 0.00104 2.19077 D5 0.03954 -0.00033 0.02564 -0.01916 0.00640 0.04594 D6 -2.10362 -0.00038 0.02298 -0.02037 0.00246 -2.10116 D7 0.00211 0.00003 0.00172 0.00004 0.00176 0.00387 D8 -3.11953 -0.00057 0.02502 -0.01565 0.00966 -3.10988 D9 3.10938 0.00071 -0.01993 0.02309 0.00286 3.11224 D10 -0.01227 0.00012 0.00337 0.00740 0.01076 -0.00151 D11 0.91703 -0.00040 0.00308 0.00122 0.00426 0.92129 D12 3.13399 0.00024 0.00581 0.01366 0.01945 -3.12975 D13 -1.11030 -0.00006 0.00429 0.00085 0.00526 -1.10504 D14 3.08044 -0.00009 -0.00150 0.00569 0.00418 3.08462 D15 -0.98579 0.00054 0.00123 0.01813 0.01938 -0.96641 D16 1.05311 0.00024 -0.00028 0.00531 0.00518 1.05830 D17 -1.09241 0.00016 0.00453 0.00662 0.01111 -1.08130 D18 1.12455 0.00080 0.00726 0.01906 0.02630 1.15085 D19 -3.11973 0.00049 0.00575 0.00625 0.01211 -3.10763 D20 -0.96226 -0.00041 -0.00419 0.00071 -0.00349 -0.96575 D21 -3.10045 -0.00021 -0.00282 -0.00022 -0.00307 -3.10352 D22 1.15528 -0.00041 -0.00303 -0.00279 -0.00586 1.14942 D23 1.07354 0.00001 -0.00298 -0.00059 -0.00357 1.06997 D24 -1.06465 0.00020 -0.00162 -0.00153 -0.00315 -1.06780 D25 -3.09211 0.00001 -0.00183 -0.00410 -0.00594 -3.09805 D26 -3.10957 -0.00018 -0.00291 -0.00213 -0.00499 -3.11457 D27 1.03542 0.00002 -0.00155 -0.00307 -0.00457 1.03085 D28 -0.99204 -0.00018 -0.00176 -0.00564 -0.00736 -0.99940 D29 0.98891 -0.00045 -0.00473 -0.00336 -0.00815 0.98077 D30 -2.17097 0.00009 -0.02643 0.01100 -0.01533 -2.18630 D31 3.13555 -0.00032 -0.01065 -0.00323 -0.01397 3.12159 D32 -0.02433 0.00022 -0.03235 0.01113 -0.02115 -0.04548 D33 -1.00428 -0.00029 -0.00558 -0.00298 -0.00859 -1.01287 D34 2.11901 0.00025 -0.02729 0.01137 -0.01577 2.10325 D35 -0.95187 0.00011 0.00543 0.00541 0.01087 -0.94100 D36 3.10403 0.00014 0.00067 0.00298 0.00367 3.10770 D37 1.07837 -0.00021 0.00493 0.00328 0.00811 1.08648 D38 -3.11172 -0.00004 0.01004 0.00306 0.01311 -3.09861 D39 0.94419 0.00000 0.00529 0.00063 0.00590 0.95009 D40 -1.08147 -0.00036 0.00954 0.00092 0.01035 -1.07112 D41 1.05917 -0.00027 0.00269 0.00202 0.00474 1.06391 D42 -1.16811 -0.00023 -0.00207 -0.00041 -0.00246 -1.17057 D43 3.08942 -0.00059 0.00219 -0.00011 0.00198 3.09140 D44 3.08442 0.00039 0.00078 0.00529 0.00610 3.09052 D45 -1.17019 0.00049 0.00159 0.00658 0.00820 -1.16199 D46 0.94526 0.00065 0.00292 0.00601 0.00894 0.95420 D47 1.05587 -0.00020 -0.00064 0.00193 0.00127 1.05714 D48 3.08444 -0.00011 0.00017 0.00321 0.00338 3.08782 D49 -1.08330 0.00005 0.00150 0.00264 0.00412 -1.07918 D50 -1.04892 0.00003 -0.00011 0.00451 0.00435 -1.04457 D51 0.97965 0.00012 0.00070 0.00580 0.00646 0.98611 D52 3.09510 0.00028 0.00203 0.00523 0.00720 3.10230 D53 0.02374 0.00003 -0.00446 -0.00577 -0.01023 0.01352 D54 2.23233 -0.00010 -0.00029 -0.00485 -0.00514 2.22719 D55 -2.09652 0.00077 0.00213 0.00148 0.00355 -2.09298 D56 -2.17802 0.00002 -0.00827 -0.01259 -0.02085 -2.19888 D57 0.03057 -0.00010 -0.00410 -0.01167 -0.01577 0.01480 D58 1.98490 0.00077 -0.00168 -0.00534 -0.00708 1.97782 D59 2.15854 -0.00035 -0.01169 -0.01584 -0.02757 2.13098 D60 -1.91605 -0.00047 -0.00753 -0.01492 -0.02249 -1.93854 D61 0.03828 0.00040 -0.00510 -0.00858 -0.01380 0.02448 D62 1.69267 0.00123 0.01039 0.02558 0.03586 1.72854 D63 -0.39183 0.00155 0.01230 0.02683 0.03918 -0.35265 D64 -2.46533 0.00072 0.01009 0.01576 0.02590 -2.43943 D65 -1.76091 -0.00027 -0.00288 -0.00802 -0.01088 -1.77179 D66 0.31924 -0.00049 -0.00330 -0.01056 -0.01395 0.30529 D67 2.40570 -0.00017 0.00003 -0.00593 -0.00598 2.39972 D68 0.01105 0.00002 0.00058 -0.00304 -0.00247 0.00858 D69 2.14256 -0.00003 -0.00094 -0.00043 -0.00137 2.14119 D70 -2.09203 -0.00014 -0.00050 -0.00195 -0.00244 -2.09447 D71 -2.12159 0.00008 0.00244 -0.00328 -0.00085 -2.12244 D72 0.00991 0.00003 0.00093 -0.00067 0.00025 0.01017 D73 2.05852 -0.00008 0.00136 -0.00219 -0.00082 2.05770 D74 2.11292 0.00021 0.00254 -0.00175 0.00077 2.11369 D75 -2.03876 0.00016 0.00103 0.00086 0.00187 -2.03688 D76 0.00985 0.00005 0.00146 -0.00066 0.00080 0.01065 D77 0.59667 -0.00133 -0.01546 -0.03250 -0.04798 0.54870 D78 -1.44913 -0.00222 -0.01535 -0.03778 -0.05299 -1.50212 D79 2.60180 -0.00197 -0.01946 -0.03679 -0.05631 2.54549 D80 -0.56542 0.00100 0.01169 0.02455 0.03640 -0.52902 D81 1.51623 0.00027 0.01261 0.02085 0.03350 1.54972 D82 -2.56931 0.00119 0.01737 0.02648 0.04401 -2.52530 Item Value Threshold Converged? Maximum Force 0.006486 0.000450 NO RMS Force 0.000851 0.000300 NO Maximum Displacement 0.064300 0.001800 NO RMS Displacement 0.012051 0.001200 NO Predicted change in Energy=-4.053440D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.480034 0.303305 0.186009 2 6 0 1.033047 0.208248 0.179372 3 6 0 0.093286 2.625862 -0.076350 4 6 0 -0.963389 1.547250 0.057187 5 1 0 -1.054028 -0.599259 0.318699 6 1 0 -2.001119 1.837772 0.065014 7 6 0 1.587651 0.851360 -1.117385 8 6 0 1.016960 2.293389 -1.277486 9 1 0 -0.353316 3.630592 -0.200216 10 1 0 1.385989 -0.836943 0.272160 11 6 0 0.991858 2.538226 1.189636 12 1 0 1.815498 3.268824 1.124575 13 1 0 0.399392 2.820679 2.077804 14 6 0 1.544118 1.101402 1.346100 15 1 0 2.646738 1.105667 1.370668 16 1 0 1.216976 0.666548 2.306697 17 1 0 1.787811 3.072348 -1.438882 18 1 0 2.693357 0.793678 -1.171003 19 8 0 1.162978 0.160403 -2.314171 20 8 0 0.297187 2.271275 -2.529886 21 6 0 0.056591 0.876893 -2.875484 22 1 0 -0.892734 0.558585 -2.423901 23 1 0 0.124247 0.789121 -3.964103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516078 0.000000 3 C 2.406615 2.606415 0.000000 4 C 1.340756 2.406992 1.515849 0.000000 5 H 1.077821 2.242178 3.445837 2.164279 0.000000 6 H 2.164008 3.445953 2.242232 1.077659 2.626873 7 C 2.504900 1.550084 2.542782 2.893387 3.338428 8 C 2.888467 2.543719 1.551271 2.501971 3.899258 9 H 3.352024 3.711944 1.106472 2.186038 4.318786 10 H 2.188522 1.107069 3.712621 3.354127 2.452008 11 C 2.858076 2.539907 1.554938 2.467279 3.845516 12 H 3.865834 3.297388 2.195822 3.438800 4.883204 13 H 3.269472 3.290951 2.184499 2.749852 4.111308 14 C 2.465757 1.555690 2.540128 2.854412 3.270805 15 H 3.438590 2.197395 3.305295 3.866943 4.208216 16 H 2.740274 2.183891 3.283367 3.254216 3.272898 17 H 3.930775 3.375128 2.219743 3.483282 4.964458 18 H 3.486023 2.218754 3.363856 3.930409 4.266425 19 O 2.995131 2.497385 3.497223 3.473920 3.524799 20 O 3.442828 3.483913 2.487398 2.967526 4.263823 21 C 3.160650 3.276079 3.300816 3.176522 3.689892 22 H 2.654641 3.257054 3.279766 2.671750 2.981354 23 H 4.221920 4.281555 4.299907 4.234204 4.653851 6 7 8 9 10 6 H 0.000000 7 C 3.905170 0.000000 8 C 3.334471 1.559092 0.000000 9 H 2.449450 3.511793 2.196880 0.000000 10 H 4.320824 2.195876 3.512344 4.817385 0.000000 11 C 3.273122 2.919389 2.479369 2.221362 3.519782 12 H 4.211549 3.304911 2.712754 2.567041 4.215260 13 H 3.283274 3.936929 3.452159 2.532174 4.196656 14 C 3.840850 2.476525 2.929493 3.519681 2.221607 15 H 4.882960 2.716017 3.328601 4.224128 2.563190 16 H 4.093049 3.449043 3.941191 4.187600 2.535427 17 H 4.259328 2.253045 1.107717 2.535815 4.286220 18 H 4.965479 1.108507 2.251838 4.274661 2.539853 19 O 4.299488 1.445706 2.376060 4.337069 2.780925 20 O 3.493371 2.382565 1.444669 2.774574 4.324115 21 C 3.715371 2.331460 2.341445 3.861080 3.822590 22 H 3.009906 2.818690 2.823250 3.830532 3.795895 23 H 4.674466 3.201441 3.205880 4.740134 4.709777 11 12 13 14 15 11 C 0.000000 12 H 1.102900 0.000000 13 H 1.104372 1.764890 0.000000 14 C 1.547234 2.195550 2.191278 0.000000 15 H 2.196276 2.330402 2.914082 1.102902 0.000000 16 H 2.191274 2.920186 2.315409 1.104023 1.764425 17 H 2.797845 2.571125 3.789212 3.420547 3.535416 18 H 3.392810 3.488075 4.463828 2.784107 2.561172 19 O 4.237923 4.681136 5.191298 3.798465 4.083272 20 O 3.793241 4.081110 4.641455 4.236356 4.700357 21 C 4.489983 4.981521 5.332061 4.481619 4.979057 22 H 4.530818 5.222221 5.201154 4.521704 5.217846 23 H 5.511184 5.907952 6.380249 5.505616 5.909564 16 17 18 19 20 16 H 0.000000 17 H 4.488106 0.000000 18 H 3.780246 2.466599 0.000000 19 O 4.648819 3.104186 2.012444 0.000000 20 O 5.178194 2.013447 3.125938 2.291704 0.000000 21 C 5.314672 3.143401 3.140814 1.432662 1.456580 22 H 5.180839 3.804549 3.805926 2.096793 2.088170 23 H 6.366476 3.789105 3.794965 2.048542 2.069702 21 22 23 21 C 0.000000 22 H 1.098392 0.000000 23 H 1.094246 1.860005 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 -0.604444 0.649733 1.479623 2 6 0 -0.708081 1.302722 0.115307 3 6 0 -0.724845 -1.303381 0.078679 4 6 0 -0.615802 -0.690844 1.460962 5 1 0 -0.559239 1.280498 2.352429 6 1 0 -0.580189 -1.346036 2.315833 7 6 0 0.433569 0.784337 -0.796104 8 6 0 0.431868 -0.774696 -0.809548 9 1 0 -0.709876 -2.409221 0.112966 10 1 0 -0.678946 2.407624 0.178124 11 6 0 -2.034494 -0.756482 -0.556578 12 1 0 -2.142224 -1.128412 -1.589270 13 1 0 -2.902458 -1.147286 0.003378 14 6 0 -2.028443 0.790484 -0.528455 15 1 0 -2.143489 1.201577 -1.545392 16 1 0 -2.886931 1.167508 0.054398 17 1 0 0.416555 -1.220837 -1.823333 18 1 0 0.404250 1.245652 -1.803634 19 8 0 1.747583 1.139449 -0.308941 20 8 0 1.729191 -1.152156 -0.298132 21 6 0 2.289229 0.007539 0.382376 22 1 0 1.967022 -0.007875 1.432333 23 1 0 3.369986 0.001993 0.211180 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0206478 1.1708604 1.0665157 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 388.1811117366 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\endo rerun\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003624 0.000522 -0.000384 Ang= 0.42 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) = -0.113429754744 A.U. after 12 cycles NFock= 11 Conv=0.53D-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 0.001338486 -0.000625052 0.001303710 2 6 -0.001031812 0.000086497 0.000028147 3 6 -0.000631238 -0.001014852 0.000174246 4 6 0.000580959 0.001158583 0.000987694 5 1 -0.000524100 0.000010022 -0.000878315 6 1 -0.000435500 -0.000461629 -0.000825446 7 6 0.002964305 0.000563772 -0.001605715 8 6 0.000841491 0.002100302 -0.001854536 9 1 0.000181474 0.000440300 0.000340086 10 1 0.000059239 0.000070581 0.000387573 11 6 0.000174457 0.000219715 0.000086820 12 1 -0.000000862 0.000002346 0.000093757 13 1 0.000044644 -0.000120583 -0.000022890 14 6 0.000273290 -0.000106815 -0.000216367 15 1 -0.000078409 0.000061150 0.000021045 16 1 -0.000085960 0.000071439 0.000157557 17 1 -0.000171432 -0.000499878 0.000717046 18 1 -0.000792201 -0.000029007 0.000412735 19 8 -0.000662223 -0.002856075 0.002885050 20 8 -0.002229046 -0.007482449 -0.000507873 21 6 -0.000637668 0.008979718 -0.000276706 22 1 0.000153934 -0.001197780 -0.000458844 23 1 0.000668174 0.000629693 -0.000948776 ------------------------------------------------------------------- Cartesian Forces: Max 0.008979718 RMS 0.001687510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006012166 RMS 0.000652981 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -5.73D-04 DEPred=-4.05D-04 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 4.5503D+00 4.7958D-01 Trust test= 1.41D+00 RLast= 1.60D-01 DXMaxT set to 2.71D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00551 0.00758 0.01339 0.01539 0.01769 Eigenvalues --- 0.02011 0.02122 0.02868 0.03350 0.03779 Eigenvalues --- 0.04124 0.04571 0.04688 0.04992 0.05035 Eigenvalues --- 0.05073 0.05207 0.05692 0.06939 0.07494 Eigenvalues --- 0.07682 0.07955 0.07964 0.08527 0.08562 Eigenvalues --- 0.09128 0.09372 0.10213 0.10511 0.12420 Eigenvalues --- 0.12465 0.12907 0.13660 0.15952 0.16046 Eigenvalues --- 0.16963 0.18329 0.22915 0.24439 0.25079 Eigenvalues --- 0.26086 0.27205 0.27456 0.27543 0.28574 Eigenvalues --- 0.29770 0.30343 0.31423 0.31455 0.31562 Eigenvalues --- 0.31580 0.31582 0.31622 0.31626 0.32397 Eigenvalues --- 0.35973 0.37224 0.37473 0.38437 0.43388 Eigenvalues --- 0.53641 0.68467 2.06919 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.30274932D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.78520 -0.78520 Iteration 1 RMS(Cart)= 0.01504734 RMS(Int)= 0.00033596 Iteration 2 RMS(Cart)= 0.00039983 RMS(Int)= 0.00016416 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00016416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86497 -0.00075 0.00591 -0.00899 -0.00306 2.86191 R2 2.53366 0.00023 0.00145 -0.00262 -0.00118 2.53248 R3 2.03679 0.00016 0.00063 -0.00112 -0.00049 2.03630 R4 2.92923 0.00072 0.00093 0.00045 0.00133 2.93056 R5 2.09206 -0.00002 0.00000 -0.00079 -0.00079 2.09127 R6 2.93983 0.00012 -0.00261 0.00094 -0.00165 2.93818 R7 2.86454 -0.00049 0.00185 -0.00297 -0.00114 2.86340 R8 2.93148 0.00064 0.00104 0.00146 0.00249 2.93396 R9 2.09093 0.00029 0.00007 0.00064 0.00071 2.09164 R10 2.93841 0.00025 -0.00283 0.00188 -0.00091 2.93750 R11 2.03648 0.00029 0.00143 -0.00043 0.00100 2.03748 R12 2.94626 0.00017 -0.00627 -0.00051 -0.00683 2.93942 R13 2.09477 -0.00081 -0.00250 -0.00151 -0.00401 2.09077 R14 2.73199 0.00015 0.00202 0.00067 0.00261 2.73460 R15 2.09328 -0.00058 -0.00174 -0.00095 -0.00269 2.09060 R16 2.73003 0.00054 -0.00207 0.00184 -0.00014 2.72989 R17 2.08418 0.00000 0.00030 0.00029 0.00059 2.08477 R18 2.08696 -0.00007 -0.00180 0.00056 -0.00124 2.08572 R19 2.92385 0.00014 0.00061 0.00043 0.00113 2.92498 R20 2.08418 -0.00008 0.00040 -0.00023 0.00016 2.08435 R21 2.08630 0.00013 -0.00095 0.00105 0.00010 2.08640 R22 2.70734 0.00273 0.00301 0.00078 0.00372 2.71106 R23 2.75254 -0.00601 -0.00377 -0.00556 -0.00930 2.74324 R24 2.07566 0.00003 -0.00024 0.00046 0.00022 2.07588 R25 2.06782 0.00093 0.00471 0.00142 0.00613 2.07395 A1 2.00154 0.00006 -0.00135 0.00030 -0.00106 2.00049 A2 2.07092 0.00048 0.00097 0.00184 0.00274 2.07366 A3 2.21027 -0.00053 0.00040 -0.00166 -0.00132 2.20894 A4 1.91212 0.00010 0.00122 -0.00494 -0.00368 1.90843 A5 1.95736 -0.00009 0.00200 -0.00215 -0.00020 1.95716 A6 1.86355 0.00005 -0.00666 0.00566 -0.00098 1.86256 A7 1.92597 0.00000 -0.00504 0.00207 -0.00296 1.92301 A8 1.84593 -0.00003 0.00342 0.00289 0.00622 1.85215 A9 1.95459 -0.00002 0.00511 -0.00328 0.00190 1.95649 A10 1.90792 0.00000 0.00574 -0.00535 0.00042 1.90834 A11 1.95479 0.00009 -0.00127 0.00170 0.00043 1.95522 A12 1.86608 -0.00001 -0.00692 0.00490 -0.00204 1.86404 A13 1.92652 -0.00005 -0.00611 0.00105 -0.00506 1.92146 A14 1.84859 0.00004 0.00094 0.00178 0.00268 1.85128 A15 1.95581 -0.00009 0.00781 -0.00409 0.00377 1.95957 A16 2.00131 0.00007 0.00017 0.00032 0.00049 2.00180 A17 2.21002 -0.00051 0.00132 -0.00300 -0.00171 2.20832 A18 2.07153 0.00045 -0.00161 0.00303 0.00139 2.07293 A19 1.91631 -0.00011 0.00128 -0.00052 0.00077 1.91707 A20 1.95601 -0.00037 0.00102 -0.00158 -0.00069 1.95533 A21 1.97050 0.00051 -0.01504 -0.00286 -0.01775 1.95275 A22 1.99136 0.00047 0.00768 -0.00082 0.00689 1.99825 A23 1.82298 -0.00066 0.00607 0.00019 0.00589 1.82887 A24 1.80092 0.00019 -0.00142 0.00591 0.00448 1.80540 A25 1.91418 -0.00010 0.00144 -0.00168 -0.00030 1.91387 A26 1.95676 -0.00025 0.00017 -0.00191 -0.00177 1.95499 A27 1.95828 0.00022 -0.01121 0.00098 -0.00995 1.94834 A28 1.99396 0.00006 0.00332 -0.00214 0.00124 1.99520 A29 1.83096 -0.00040 0.00296 -0.00039 0.00227 1.83322 A30 1.80407 0.00050 0.00295 0.00571 0.00863 1.81270 A31 1.92431 0.00007 0.00009 0.00185 0.00194 1.92625 A32 1.90747 0.00006 0.00264 0.00014 0.00279 1.91026 A33 1.91871 -0.00008 -0.00054 -0.00157 -0.00213 1.91658 A34 1.85319 -0.00001 0.00005 -0.00038 -0.00034 1.85285 A35 1.93325 0.00007 -0.00154 0.00088 -0.00064 1.93262 A36 1.92588 -0.00010 -0.00062 -0.00087 -0.00150 1.92438 A37 1.91777 0.00000 0.00159 -0.00110 0.00045 1.91822 A38 1.92555 0.00005 0.00058 0.00070 0.00129 1.92684 A39 1.90611 0.00006 0.00046 0.00087 0.00135 1.90745 A40 1.93425 0.00002 -0.00142 0.00000 -0.00140 1.93285 A41 1.92623 -0.00014 -0.00255 -0.00026 -0.00281 1.92342 A42 1.85291 0.00002 0.00131 -0.00015 0.00115 1.85405 A43 1.88827 -0.00011 0.00070 0.00784 0.00718 1.89545 A44 1.87826 0.00172 0.00306 0.00737 0.00969 1.88794 A45 1.83199 0.00013 0.01059 0.00190 0.01170 1.84369 A46 1.94061 -0.00101 -0.00734 -0.00608 -0.01338 1.92723 A47 1.87750 0.00032 -0.00678 0.00232 -0.00413 1.87337 A48 1.89931 0.00082 0.00124 0.00376 0.00524 1.90455 A49 1.87824 -0.00035 -0.00758 -0.00187 -0.00921 1.86903 A50 2.02551 0.00011 0.01003 0.00024 0.01023 2.03575 D1 -0.98120 -0.00003 0.00160 -0.00454 -0.00286 -0.98405 D2 -3.12603 -0.00004 0.00581 -0.00219 0.00367 -3.12236 D3 1.01006 0.00001 0.00272 -0.00062 0.00210 1.01216 D4 2.19077 -0.00038 0.00082 -0.02037 -0.01950 2.17127 D5 0.04594 -0.00040 0.00502 -0.01801 -0.01298 0.03296 D6 -2.10116 -0.00034 0.00193 -0.01644 -0.01455 -2.11571 D7 0.00387 -0.00001 0.00138 -0.00213 -0.00074 0.00313 D8 -3.10988 -0.00039 0.00758 -0.01740 -0.00981 -3.11969 D9 3.11224 0.00040 0.00225 0.01525 0.01751 3.12974 D10 -0.00151 0.00002 0.00845 -0.00002 0.00843 0.00692 D11 0.92129 -0.00010 0.00334 0.00719 0.01047 0.93176 D12 -3.12975 0.00015 0.01527 0.00447 0.01971 -3.11004 D13 -1.10504 0.00047 0.00413 0.00904 0.01338 -1.09166 D14 3.08462 -0.00014 0.00329 0.00249 0.00572 3.09035 D15 -0.96641 0.00011 0.01522 -0.00023 0.01496 -0.95145 D16 1.05830 0.00044 0.00407 0.00433 0.00864 1.06693 D17 -1.08130 -0.00019 0.00872 0.00145 0.01013 -1.07117 D18 1.15085 0.00006 0.02065 -0.00127 0.01937 1.17022 D19 -3.10763 0.00039 0.00951 0.00329 0.01305 -3.09458 D20 -0.96575 0.00003 -0.00274 0.00233 -0.00040 -0.96615 D21 -3.10352 -0.00003 -0.00241 0.00260 0.00019 -3.10333 D22 1.14942 -0.00011 -0.00460 0.00187 -0.00273 1.14668 D23 1.06997 0.00015 -0.00281 0.00071 -0.00210 1.06787 D24 -1.06780 0.00009 -0.00247 0.00098 -0.00151 -1.06931 D25 -3.09805 0.00001 -0.00467 0.00025 -0.00443 -3.10248 D26 -3.11457 0.00012 -0.00392 0.00321 -0.00067 -3.11524 D27 1.03085 0.00006 -0.00359 0.00348 -0.00008 1.03077 D28 -0.99940 -0.00002 -0.00578 0.00276 -0.00301 -1.00240 D29 0.98077 0.00007 -0.00640 0.00609 -0.00036 0.98041 D30 -2.18630 0.00041 -0.01204 0.01996 0.00790 -2.17840 D31 3.12159 0.00008 -0.01097 0.00480 -0.00621 3.11537 D32 -0.04548 0.00041 -0.01661 0.01867 0.00205 -0.04343 D33 -1.01287 0.00002 -0.00674 0.00409 -0.00264 -1.01551 D34 2.10325 0.00036 -0.01238 0.01796 0.00563 2.10887 D35 -0.94100 -0.00001 0.00854 -0.00091 0.00768 -0.93332 D36 3.10770 0.00019 0.00288 0.00474 0.00764 3.11534 D37 1.08648 -0.00043 0.00637 -0.00185 0.00436 1.09085 D38 -3.09861 -0.00010 0.01029 -0.00011 0.01023 -3.08838 D39 0.95009 0.00010 0.00464 0.00554 0.01019 0.96028 D40 -1.07112 -0.00051 0.00813 -0.00105 0.00691 -1.06421 D41 1.06391 0.00001 0.00372 0.00315 0.00690 1.07081 D42 -1.17057 0.00020 -0.00193 0.00880 0.00686 -1.16371 D43 3.09140 -0.00041 0.00156 0.00220 0.00359 3.09499 D44 3.09052 -0.00003 0.00479 -0.00238 0.00240 3.09292 D45 -1.16199 0.00003 0.00644 -0.00169 0.00475 -1.15724 D46 0.95420 -0.00011 0.00702 -0.00367 0.00333 0.95753 D47 1.05714 -0.00005 0.00100 0.00059 0.00159 1.05873 D48 3.08782 0.00000 0.00265 0.00128 0.00394 3.09176 D49 -1.07918 -0.00013 0.00323 -0.00069 0.00252 -1.07666 D50 -1.04457 0.00003 0.00342 0.00051 0.00390 -1.04067 D51 0.98611 0.00008 0.00507 0.00120 0.00625 0.99236 D52 3.10230 -0.00005 0.00565 -0.00078 0.00483 3.10713 D53 0.01352 0.00012 -0.00803 -0.00330 -0.01131 0.00221 D54 2.22719 -0.00025 -0.00404 -0.00895 -0.01298 2.21421 D55 -2.09298 0.00014 0.00278 -0.00336 -0.00069 -2.09366 D56 -2.19888 0.00035 -0.01637 -0.00010 -0.01646 -2.21534 D57 0.01480 -0.00003 -0.01238 -0.00574 -0.01813 -0.00333 D58 1.97782 0.00036 -0.00556 -0.00016 -0.00584 1.97198 D59 2.13098 0.00029 -0.02165 -0.00685 -0.02852 2.10246 D60 -1.93854 -0.00008 -0.01766 -0.01250 -0.03019 -1.96872 D61 0.02448 0.00030 -0.01083 -0.00691 -0.01790 0.00659 D62 1.72854 0.00074 0.02816 0.01908 0.04712 1.77566 D63 -0.35265 0.00101 0.03077 0.02112 0.05194 -0.30071 D64 -2.43943 0.00068 0.02034 0.01941 0.03979 -2.39964 D65 -1.77179 0.00000 -0.00855 -0.00701 -0.01558 -1.78737 D66 0.30529 -0.00025 -0.01095 -0.00875 -0.01982 0.28547 D67 2.39972 -0.00013 -0.00470 -0.00877 -0.01355 2.38616 D68 0.00858 -0.00001 -0.00194 -0.00083 -0.00278 0.00579 D69 2.14119 0.00007 -0.00108 -0.00070 -0.00178 2.13941 D70 -2.09447 0.00001 -0.00192 -0.00105 -0.00295 -2.09742 D71 -2.12244 -0.00008 -0.00067 -0.00269 -0.00337 -2.12581 D72 0.01017 0.00000 0.00020 -0.00255 -0.00236 0.00780 D73 2.05770 -0.00006 -0.00064 -0.00290 -0.00354 2.05416 D74 2.11369 -0.00004 0.00060 -0.00223 -0.00164 2.11205 D75 -2.03688 0.00003 0.00147 -0.00210 -0.00063 -2.03752 D76 0.01065 -0.00003 0.00063 -0.00244 -0.00181 0.00884 D77 0.54870 -0.00099 -0.03767 -0.02776 -0.06551 0.48319 D78 -1.50212 -0.00153 -0.04161 -0.03026 -0.07162 -1.57374 D79 2.54549 -0.00118 -0.04421 -0.02799 -0.07234 2.47316 D80 -0.52902 0.00092 0.02858 0.02301 0.05181 -0.47721 D81 1.54972 0.00021 0.02630 0.01880 0.04514 1.59487 D82 -2.52530 0.00065 0.03456 0.02030 0.05512 -2.47018 Item Value Threshold Converged? Maximum Force 0.006012 0.000450 NO RMS Force 0.000653 0.000300 NO Maximum Displacement 0.091389 0.001800 NO RMS Displacement 0.014975 0.001200 NO Predicted change in Energy=-3.124718D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.473617 0.301568 0.197533 2 6 0 1.038054 0.210360 0.186888 3 6 0 0.094882 2.623570 -0.074045 4 6 0 -0.958913 1.543740 0.065448 5 1 0 -1.047565 -0.602236 0.319459 6 1 0 -1.998363 1.830145 0.066873 7 6 0 1.581981 0.847779 -1.118019 8 6 0 1.018105 2.288755 -1.276577 9 1 0 -0.353726 3.626677 -0.206836 10 1 0 1.393494 -0.833620 0.278784 11 6 0 0.991943 2.542297 1.192847 12 1 0 1.814246 3.274951 1.128675 13 1 0 0.399676 2.822269 2.081115 14 6 0 1.548380 1.106564 1.350435 15 1 0 2.651087 1.115317 1.373810 16 1 0 1.222748 0.674944 2.313061 17 1 0 1.790072 3.065106 -1.435431 18 1 0 2.683908 0.776299 -1.186851 19 8 0 1.124852 0.140727 -2.294951 20 8 0 0.285317 2.269576 -2.521370 21 6 0 0.050519 0.884525 -2.887181 22 1 0 -0.913875 0.561258 -2.472262 23 1 0 0.165858 0.814654 -3.976351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514457 0.000000 3 C 2.405959 2.604081 0.000000 4 C 1.340131 2.404273 1.515247 0.000000 5 H 1.077563 2.242251 3.444684 2.162774 0.000000 6 H 2.162977 3.443535 2.243001 1.078186 2.623793 7 C 2.500901 1.550787 2.540625 2.888096 3.329174 8 C 2.889142 2.542017 1.552586 2.502934 3.895144 9 H 3.351752 3.709892 1.106846 2.186096 4.317650 10 H 2.186631 1.106651 3.709857 3.351294 2.452338 11 C 2.856464 2.540081 1.554457 2.464545 3.848439 12 H 3.865533 3.298659 2.197054 3.437725 4.886447 13 H 3.265648 3.289026 2.185657 2.746509 4.114021 14 C 2.462859 1.554817 2.538327 2.851111 3.274422 15 H 3.436509 2.197637 3.302316 3.863607 4.212086 16 H 2.737248 2.184161 3.281387 3.250572 3.280238 17 H 3.927850 3.368535 2.218557 3.481969 4.957945 18 H 3.480208 2.217269 3.369539 3.927768 4.253612 19 O 2.965374 2.484332 3.486799 3.447028 3.479443 20 O 3.441144 3.484486 2.480116 2.960840 4.253726 21 C 3.182768 3.298427 3.307563 3.189284 3.701187 22 H 2.718284 3.317263 3.319965 2.721631 3.027424 23 H 4.253645 4.296331 4.301768 4.258265 4.683371 6 7 8 9 10 6 H 0.000000 7 C 3.897162 0.000000 8 C 3.333805 1.555477 0.000000 9 H 2.450974 3.507063 2.194608 0.000000 10 H 4.318013 2.194012 3.508459 4.814858 0.000000 11 C 3.273669 2.925685 2.482543 2.223920 3.520450 12 H 4.213178 3.315530 2.718761 2.570487 4.216598 13 H 3.285129 3.940928 3.455602 2.539568 4.195426 14 C 3.840636 2.482209 2.929156 3.520522 2.221877 15 H 4.882258 2.724660 3.326881 4.223065 2.564952 16 H 4.093337 3.454161 3.941036 4.189020 2.538346 17 H 4.258437 2.249576 1.106295 2.533906 4.277368 18 H 4.960450 1.106386 2.251771 4.279288 2.530828 19 O 4.264599 1.447087 2.379601 4.324149 2.765073 20 O 3.479554 2.381646 1.444595 2.758110 4.324204 21 C 3.717330 2.340227 2.345661 3.855782 3.844338 22 H 3.038649 2.854009 2.854199 3.852625 3.851998 23 H 4.697098 3.190073 3.191877 4.731457 4.725471 11 12 13 14 15 11 C 0.000000 12 H 1.103214 0.000000 13 H 1.103714 1.764389 0.000000 14 C 1.547833 2.195851 2.190219 0.000000 15 H 2.195855 2.329036 2.912527 1.102989 0.000000 16 H 2.189786 2.917649 2.311332 1.104075 1.765297 17 H 2.796101 2.572792 3.789230 3.413993 3.526310 18 H 3.412397 3.515854 4.481440 2.799342 2.583214 19 O 4.236736 4.692530 5.183290 3.794872 4.091336 20 O 3.790660 4.083042 4.636962 4.235422 4.701235 21 C 4.503455 4.995194 5.344223 4.500030 4.997225 22 H 4.581450 5.270059 5.250793 4.579636 5.273349 23 H 5.512511 5.901825 6.385772 5.511010 5.906860 16 17 18 19 20 16 H 0.000000 17 H 4.481733 0.000000 18 H 3.794027 2.469691 0.000000 19 O 4.639908 3.119821 2.015563 0.000000 20 O 5.176230 2.019014 3.124748 2.299583 0.000000 21 C 5.334844 3.144607 3.136490 1.434630 1.451658 22 H 5.241889 3.828264 3.826561 2.089185 2.087780 23 H 6.379126 3.762829 3.758106 2.049623 2.061077 21 22 23 21 C 0.000000 22 H 1.098506 0.000000 23 H 1.097487 1.868775 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 -0.603969 0.673061 1.466579 2 6 0 -0.714697 1.302824 0.093728 3 6 0 -0.720451 -1.301250 0.096481 4 6 0 -0.609144 -0.667059 1.468118 5 1 0 -0.543279 1.315737 2.329380 6 1 0 -0.559337 -1.308003 2.333679 7 6 0 0.431532 0.774889 -0.807597 8 6 0 0.430867 -0.780586 -0.805681 9 1 0 -0.693840 -2.406629 0.146853 10 1 0 -0.686850 2.408217 0.138527 11 6 0 -2.037166 -0.771843 -0.537812 12 1 0 -2.152258 -1.160228 -1.563967 13 1 0 -2.900267 -1.154291 0.034006 14 6 0 -2.035638 0.775985 -0.534772 15 1 0 -2.157920 1.168795 -1.558166 16 1 0 -2.893474 1.156997 0.046544 17 1 0 0.407291 -1.237367 -1.812997 18 1 0 0.411730 1.232319 -1.814798 19 8 0 1.733760 1.144283 -0.295924 20 8 0 1.725638 -1.155264 -0.286026 21 6 0 2.306067 0.005977 0.363537 22 1 0 2.029256 -0.000432 1.426575 23 1 0 3.379372 0.000751 0.134483 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0257323 1.1709174 1.0645786 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 388.1723159518 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\endo rerun\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.006154 -0.001623 -0.001074 Ang= 0.74 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) = -0.113833125126 A.U. after 12 cycles NFock= 11 Conv=0.61D-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 0.000429681 -0.001240796 0.000204039 2 6 -0.000403274 -0.000087505 0.000715678 3 6 -0.000510856 -0.000284541 0.000504110 4 6 -0.000565128 0.001697728 0.000145681 5 1 -0.000472893 -0.000168506 -0.000291676 6 1 -0.000161511 -0.000334745 -0.000578340 7 6 0.001153778 -0.001652618 -0.001484564 8 6 -0.000743364 0.001629921 -0.000914985 9 1 0.000226142 0.000348238 0.000735536 10 1 0.000251656 -0.000186088 0.000628503 11 6 0.000862908 0.000126995 -0.000358592 12 1 -0.000190836 -0.000071145 -0.000003469 13 1 -0.000265708 0.000079334 0.000055504 14 6 0.000781986 0.000409242 -0.000137610 15 1 -0.000152828 -0.000075628 -0.000016200 16 1 0.000024553 -0.000151662 0.000089932 17 1 -0.000005215 -0.000063539 0.000007077 18 1 0.000042114 0.000279444 0.000162001 19 8 0.000652229 -0.001095948 0.001896737 20 8 -0.000805825 -0.005250013 -0.000572786 21 6 0.000188575 0.006674910 -0.000195302 22 1 -0.000027817 -0.000598370 -0.000706314 23 1 -0.000308366 0.000015295 0.000115039 ------------------------------------------------------------------- Cartesian Forces: Max 0.006674910 RMS 0.001203465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004456719 RMS 0.000500608 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -4.03D-04 DEPred=-3.12D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 4.5503D+00 5.8649D-01 Trust test= 1.29D+00 RLast= 1.95D-01 DXMaxT set to 2.71D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00540 0.00749 0.01128 0.01441 0.01760 Eigenvalues --- 0.01915 0.02119 0.02886 0.03346 0.03773 Eigenvalues --- 0.04138 0.04562 0.04630 0.04960 0.05012 Eigenvalues --- 0.05075 0.05243 0.05735 0.06927 0.07537 Eigenvalues --- 0.07681 0.07953 0.07984 0.08538 0.08648 Eigenvalues --- 0.09365 0.09692 0.10215 0.10532 0.12401 Eigenvalues --- 0.12510 0.13008 0.13737 0.15967 0.16055 Eigenvalues --- 0.16918 0.18354 0.23039 0.24347 0.25085 Eigenvalues --- 0.26105 0.27204 0.27496 0.27546 0.28726 Eigenvalues --- 0.29824 0.30482 0.31434 0.31454 0.31559 Eigenvalues --- 0.31582 0.31585 0.31629 0.31718 0.32406 Eigenvalues --- 0.35877 0.37232 0.37484 0.38425 0.43405 Eigenvalues --- 0.53765 0.68084 2.03282 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-6.06952616D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.49915 -0.53905 0.03989 Iteration 1 RMS(Cart)= 0.01001976 RMS(Int)= 0.00014601 Iteration 2 RMS(Cart)= 0.00014765 RMS(Int)= 0.00009067 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86191 0.00049 -0.00183 0.00476 0.00293 2.86484 R2 2.53248 0.00132 -0.00066 0.00305 0.00239 2.53487 R3 2.03630 0.00036 -0.00028 0.00124 0.00097 2.03727 R4 2.93056 0.00090 0.00062 0.00285 0.00344 2.93401 R5 2.09127 0.00031 -0.00039 0.00117 0.00078 2.09205 R6 2.93818 0.00031 -0.00069 -0.00030 -0.00099 2.93719 R7 2.86340 0.00006 -0.00066 0.00074 0.00008 2.86348 R8 2.93396 0.00054 0.00119 0.00098 0.00216 2.93612 R9 2.09164 0.00014 0.00035 0.00016 0.00051 2.09215 R10 2.93750 0.00016 -0.00031 -0.00068 -0.00096 2.93654 R11 2.03748 0.00007 0.00042 0.00016 0.00059 2.03806 R12 2.93942 0.00100 -0.00309 0.00488 0.00176 2.94118 R13 2.09077 0.00001 -0.00187 0.00032 -0.00156 2.08921 R14 2.73460 -0.00059 0.00120 -0.00246 -0.00130 2.73330 R15 2.09060 -0.00005 -0.00125 -0.00003 -0.00128 2.08932 R16 2.72989 -0.00003 0.00004 -0.00334 -0.00325 2.72664 R17 2.08477 -0.00019 0.00028 -0.00068 -0.00040 2.08437 R18 2.08572 0.00021 -0.00053 0.00073 0.00020 2.08592 R19 2.92498 0.00032 0.00053 -0.00061 -0.00003 2.92495 R20 2.08435 -0.00015 0.00006 -0.00039 -0.00033 2.08402 R21 2.08640 0.00013 0.00010 0.00023 0.00033 2.08673 R22 2.71106 0.00214 0.00170 0.00047 0.00214 2.71320 R23 2.74324 -0.00446 -0.00445 -0.00353 -0.00797 2.73526 R24 2.07588 -0.00007 0.00012 -0.00010 0.00002 2.07590 R25 2.07395 -0.00015 0.00282 -0.00077 0.00205 2.07600 A1 2.00049 -0.00010 -0.00046 0.00019 -0.00028 2.00021 A2 2.07366 0.00038 0.00132 0.00143 0.00269 2.07635 A3 2.20894 -0.00028 -0.00068 -0.00157 -0.00232 2.20663 A4 1.90843 -0.00005 -0.00190 -0.00298 -0.00487 1.90356 A5 1.95716 -0.00004 -0.00020 0.00225 0.00203 1.95919 A6 1.86256 0.00036 -0.00015 0.00502 0.00487 1.86744 A7 1.92301 0.00018 -0.00122 0.00260 0.00138 1.92439 A8 1.85215 -0.00035 0.00293 -0.00297 -0.00007 1.85208 A9 1.95649 -0.00012 0.00069 -0.00420 -0.00349 1.95300 A10 1.90834 -0.00001 -0.00008 -0.00304 -0.00310 1.90524 A11 1.95522 -0.00006 0.00028 0.00176 0.00203 1.95724 A12 1.86404 0.00040 -0.00067 0.00490 0.00423 1.86826 A13 1.92146 0.00019 -0.00221 0.00345 0.00123 1.92269 A14 1.85128 -0.00036 0.00129 -0.00193 -0.00067 1.85061 A15 1.95957 -0.00017 0.00148 -0.00536 -0.00386 1.95572 A16 2.00180 -0.00005 0.00024 -0.00058 -0.00034 2.00146 A17 2.20832 -0.00028 -0.00092 -0.00069 -0.00165 2.20666 A18 2.07293 0.00033 0.00078 0.00140 0.00213 2.07505 A19 1.91707 -0.00019 0.00032 -0.00134 -0.00101 1.91607 A20 1.95533 -0.00017 -0.00040 0.00107 0.00065 1.95598 A21 1.95275 0.00080 -0.00810 0.00055 -0.00746 1.94529 A22 1.99825 0.00015 0.00305 -0.00187 0.00120 1.99945 A23 1.82887 -0.00058 0.00263 0.00032 0.00274 1.83160 A24 1.80540 0.00003 0.00231 0.00144 0.00379 1.80919 A25 1.91387 0.00007 -0.00023 0.00067 0.00042 1.91429 A26 1.95499 -0.00021 -0.00089 0.00019 -0.00071 1.95428 A27 1.94834 0.00045 -0.00439 0.00158 -0.00266 1.94567 A28 1.99520 -0.00004 0.00045 -0.00007 0.00042 1.99562 A29 1.83322 -0.00033 0.00098 -0.00034 0.00048 1.83371 A30 1.81270 0.00009 0.00416 -0.00212 0.00203 1.81473 A31 1.92625 -0.00008 0.00096 -0.00098 -0.00001 1.92624 A32 1.91026 -0.00020 0.00126 -0.00227 -0.00101 1.90925 A33 1.91658 0.00022 -0.00104 0.00170 0.00066 1.91724 A34 1.85285 0.00005 -0.00017 0.00014 -0.00003 1.85282 A35 1.93262 0.00008 -0.00024 0.00057 0.00034 1.93296 A36 1.92438 -0.00008 -0.00071 0.00072 0.00000 1.92438 A37 1.91822 0.00003 0.00014 0.00021 0.00033 1.91855 A38 1.92684 -0.00005 0.00062 -0.00067 -0.00004 1.92680 A39 1.90745 -0.00006 0.00065 -0.00120 -0.00055 1.90691 A40 1.93285 0.00017 -0.00063 0.00098 0.00037 1.93322 A41 1.92342 -0.00007 -0.00127 0.00099 -0.00028 1.92314 A42 1.85405 -0.00002 0.00051 -0.00036 0.00014 1.85419 A43 1.89545 -0.00013 0.00355 0.00025 0.00306 1.89852 A44 1.88794 0.00112 0.00468 0.00185 0.00609 1.89403 A45 1.84369 0.00018 0.00530 0.00351 0.00836 1.85205 A46 1.92723 -0.00032 -0.00631 -0.00185 -0.00812 1.91911 A47 1.87337 0.00023 -0.00172 0.00068 -0.00089 1.87248 A48 1.90455 0.00047 0.00255 0.00169 0.00437 1.90892 A49 1.86903 0.00004 -0.00421 0.00066 -0.00343 1.86559 A50 2.03575 -0.00052 0.00460 -0.00389 0.00068 2.03643 D1 -0.98405 -0.00013 -0.00151 -0.00210 -0.00356 -0.98761 D2 -3.12236 -0.00030 0.00154 -0.00482 -0.00325 -3.12561 D3 1.01216 -0.00037 0.00091 -0.00441 -0.00349 1.00866 D4 2.17127 -0.00009 -0.00978 -0.00636 -0.01612 2.15514 D5 0.03296 -0.00026 -0.00673 -0.00908 -0.01581 0.01715 D6 -2.11571 -0.00033 -0.00736 -0.00867 -0.01606 -2.13177 D7 0.00313 0.00000 -0.00044 -0.00079 -0.00122 0.00191 D8 -3.11969 -0.00003 -0.00528 -0.00927 -0.01454 -3.13423 D9 3.12974 -0.00004 0.00862 0.00389 0.01250 -3.14095 D10 0.00692 -0.00006 0.00378 -0.00459 -0.00082 0.00610 D11 0.93176 0.00006 0.00506 0.00089 0.00591 0.93767 D12 -3.11004 -0.00002 0.00906 -0.00184 0.00720 -3.10283 D13 -1.09166 0.00042 0.00647 0.00101 0.00759 -1.08406 D14 3.09035 0.00010 0.00269 0.00343 0.00609 3.09644 D15 -0.95145 0.00002 0.00670 0.00070 0.00738 -0.94406 D16 1.06693 0.00046 0.00411 0.00355 0.00777 1.07471 D17 -1.07117 -0.00015 0.00461 -0.00197 0.00262 -1.06855 D18 1.17022 -0.00023 0.00862 -0.00470 0.00391 1.17414 D19 -3.09458 0.00021 0.00603 -0.00186 0.00430 -3.09028 D20 -0.96615 0.00027 -0.00006 0.00584 0.00578 -0.96037 D21 -3.10333 0.00008 0.00022 0.00491 0.00512 -3.09820 D22 1.14668 0.00016 -0.00113 0.00644 0.00530 1.15199 D23 1.06787 0.00022 -0.00091 0.00337 0.00247 1.07034 D24 -1.06931 0.00002 -0.00063 0.00244 0.00181 -1.06750 D25 -3.10248 0.00011 -0.00197 0.00397 0.00199 -3.10049 D26 -3.11524 0.00015 -0.00014 0.00224 0.00212 -3.11312 D27 1.03077 -0.00005 0.00014 0.00131 0.00146 1.03223 D28 -1.00240 0.00004 -0.00121 0.00284 0.00164 -1.00076 D29 0.98041 0.00018 0.00014 0.00380 0.00391 0.98431 D30 -2.17840 0.00020 0.00456 0.01155 0.01610 -2.16230 D31 3.11537 0.00038 -0.00254 0.00723 0.00465 3.12003 D32 -0.04343 0.00039 0.00187 0.01498 0.01685 -0.02658 D33 -1.01551 0.00040 -0.00097 0.00499 0.00401 -1.01150 D34 2.10887 0.00041 0.00344 0.01275 0.01620 2.12508 D35 -0.93332 -0.00025 0.00340 -0.00433 -0.00091 -0.93423 D36 3.11534 -0.00009 0.00367 -0.00492 -0.00125 3.11409 D37 1.09085 -0.00035 0.00185 -0.00340 -0.00163 1.08922 D38 -3.08838 -0.00030 0.00458 -0.00679 -0.00218 -3.09056 D39 0.96028 -0.00013 0.00485 -0.00737 -0.00252 0.95776 D40 -1.06421 -0.00040 0.00304 -0.00585 -0.00290 -1.06711 D41 1.07081 0.00002 0.00326 -0.00110 0.00217 1.07299 D42 -1.16371 0.00019 0.00352 -0.00168 0.00183 -1.16188 D43 3.09499 -0.00008 0.00171 -0.00016 0.00145 3.09644 D44 3.09292 -0.00001 0.00095 -0.00010 0.00085 3.09377 D45 -1.15724 -0.00011 0.00204 -0.00184 0.00021 -1.15703 D46 0.95753 -0.00019 0.00131 -0.00131 -0.00001 0.95752 D47 1.05873 -0.00001 0.00074 0.00200 0.00273 1.06146 D48 3.09176 -0.00011 0.00183 0.00026 0.00209 3.09385 D49 -1.07666 -0.00019 0.00110 0.00079 0.00187 -1.07479 D50 -1.04067 0.00009 0.00177 0.00209 0.00385 -1.03681 D51 0.99236 -0.00001 0.00286 0.00036 0.00321 0.99557 D52 3.10713 -0.00010 0.00213 0.00088 0.00299 3.11012 D53 0.00221 0.00005 -0.00524 0.00113 -0.00410 -0.00190 D54 2.21421 -0.00021 -0.00627 0.00189 -0.00438 2.20983 D55 -2.09366 -0.00032 -0.00048 -0.00089 -0.00145 -2.09511 D56 -2.21534 0.00032 -0.00738 0.00229 -0.00509 -2.22043 D57 -0.00333 0.00006 -0.00842 0.00305 -0.00537 -0.00870 D58 1.97198 -0.00005 -0.00263 0.00027 -0.00244 1.96954 D59 2.10246 0.00057 -0.01314 0.00127 -0.01187 2.09059 D60 -1.96872 0.00031 -0.01417 0.00203 -0.01215 -1.98087 D61 0.00659 0.00020 -0.00838 -0.00075 -0.00921 -0.00263 D62 1.77566 0.00039 0.02209 0.00595 0.02799 1.80365 D63 -0.30071 0.00055 0.02436 0.00707 0.03145 -0.26926 D64 -2.39964 0.00061 0.01883 0.00839 0.02722 -2.37242 D65 -1.78737 -0.00013 -0.00734 -0.00655 -0.01392 -1.80129 D66 0.28547 -0.00002 -0.00934 -0.00512 -0.01452 0.27095 D67 2.38616 -0.00017 -0.00653 -0.00632 -0.01290 2.37326 D68 0.00579 0.00001 -0.00129 -0.00217 -0.00346 0.00233 D69 2.13941 0.00008 -0.00083 -0.00221 -0.00305 2.13636 D70 -2.09742 0.00012 -0.00138 -0.00145 -0.00282 -2.10024 D71 -2.12581 -0.00008 -0.00165 -0.00247 -0.00412 -2.12993 D72 0.00780 -0.00001 -0.00119 -0.00251 -0.00370 0.00410 D73 2.05416 0.00003 -0.00173 -0.00175 -0.00348 2.05068 D74 2.11205 -0.00014 -0.00085 -0.00344 -0.00429 2.10776 D75 -2.03752 -0.00007 -0.00039 -0.00348 -0.00387 -2.04139 D76 0.00884 -0.00003 -0.00094 -0.00272 -0.00365 0.00519 D77 0.48319 -0.00037 -0.03079 -0.00978 -0.04063 0.44256 D78 -1.57374 -0.00086 -0.03364 -0.01283 -0.04634 -1.62008 D79 2.47316 -0.00013 -0.03386 -0.00710 -0.04103 2.43212 D80 -0.47721 0.00035 0.02441 0.00885 0.03336 -0.44385 D81 1.59487 0.00031 0.02120 0.00946 0.03066 1.62553 D82 -2.47018 -0.00001 0.02576 0.00616 0.03204 -2.43814 Item Value Threshold Converged? Maximum Force 0.004457 0.000450 NO RMS Force 0.000501 0.000300 NO Maximum Displacement 0.064399 0.001800 NO RMS Displacement 0.010007 0.001200 NO Predicted change in Energy=-1.129143D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.474280 0.300340 0.203398 2 6 0 1.039002 0.209941 0.194301 3 6 0 0.093687 2.623205 -0.069114 4 6 0 -0.960314 1.543349 0.069071 5 1 0 -1.050674 -0.603961 0.314096 6 1 0 -2.000958 1.826305 0.056797 7 6 0 1.577061 0.843640 -1.117000 8 6 0 1.014194 2.286124 -1.274568 9 1 0 -0.352818 3.627907 -0.199167 10 1 0 1.397281 -0.833055 0.291163 11 6 0 0.994944 2.544316 1.194321 12 1 0 1.815086 3.278809 1.127253 13 1 0 0.404246 2.823812 2.083916 14 6 0 1.554874 1.109942 1.351758 15 1 0 2.657515 1.120284 1.368423 16 1 0 1.235493 0.680046 2.317446 17 1 0 1.785908 3.061385 -1.435249 18 1 0 2.677436 0.768846 -1.193465 19 8 0 1.104356 0.129444 -2.282564 20 8 0 0.275836 2.267221 -2.514068 21 6 0 0.050315 0.888837 -2.893905 22 1 0 -0.923085 0.558642 -2.506340 23 1 0 0.193960 0.829849 -3.981447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516007 0.000000 3 C 2.406772 2.605158 0.000000 4 C 1.341397 2.406434 1.515289 0.000000 5 H 1.078074 2.245781 3.445434 2.163133 0.000000 6 H 2.163517 3.445707 2.244647 1.078496 2.622106 7 C 2.499325 1.552609 2.542698 2.886976 3.323940 8 C 2.888473 2.543369 1.553730 2.501151 3.891031 9 H 3.354030 3.711397 1.107116 2.187781 4.319624 10 H 2.189756 1.107063 3.711455 3.354829 2.458759 11 C 2.859366 2.539938 1.553948 2.468026 3.856293 12 H 3.868589 3.300099 2.196435 3.440118 4.893844 13 H 3.267425 3.287229 2.184543 2.749765 4.122946 14 C 2.468127 1.554294 2.538486 2.856449 3.286805 15 H 3.440601 2.197014 3.301288 3.867297 4.223185 16 H 2.745305 2.183426 3.282569 3.259149 3.299795 17 H 3.926447 3.368091 2.218544 3.479820 4.953904 18 H 3.479086 2.218724 3.373214 3.927732 4.249252 19 O 2.949797 2.479035 3.484201 3.433974 3.453212 20 O 3.437429 3.485698 2.477439 2.953754 4.242856 21 C 3.196062 3.312917 3.315020 3.198278 3.705656 22 H 2.758772 3.356314 3.352062 2.757494 3.053323 23 H 4.270814 4.305260 4.304943 4.271783 4.696447 6 7 8 9 10 6 H 0.000000 7 C 3.891741 0.000000 8 C 3.327928 1.556408 0.000000 9 H 2.455128 3.509842 2.196723 0.000000 10 H 4.321476 2.196941 3.511061 4.816997 0.000000 11 C 3.284041 2.928030 2.482428 2.220909 3.519120 12 H 4.221118 3.320147 2.719485 2.565359 4.216756 13 H 3.299884 3.942389 3.455511 2.536174 4.191987 14 C 3.851499 2.483179 2.928025 3.519205 2.219220 15 H 4.890828 2.724195 3.323415 4.219907 2.562072 16 H 4.110847 3.455264 3.940942 4.188790 2.534063 17 H 4.253466 2.250176 1.105619 2.534363 4.277639 18 H 4.956687 1.105561 2.252795 4.283141 2.531601 19 O 4.242042 1.446398 2.382321 4.324713 2.763382 20 O 3.462303 2.381506 1.442875 2.757797 4.328819 21 C 3.713921 2.343157 2.346002 3.863501 3.863144 22 H 3.055888 2.874408 2.873065 3.881835 3.891908 23 H 4.702978 3.180915 3.181307 4.736427 4.740088 11 12 13 14 15 11 C 0.000000 12 H 1.103001 0.000000 13 H 1.103821 1.764283 0.000000 14 C 1.547817 2.195927 2.190285 0.000000 15 H 2.195979 2.329609 2.913959 1.102816 0.000000 16 H 2.189698 2.916514 2.311112 1.104250 1.765390 17 H 2.794212 2.571875 3.788133 3.410120 3.519680 18 H 3.418274 3.525520 4.486814 2.802615 2.585957 19 O 4.234655 4.695795 5.178409 3.791127 4.089471 20 O 3.787618 4.080664 4.633329 4.233184 4.696977 21 C 4.510712 4.999609 5.352391 4.509794 5.001849 22 H 4.616993 5.300933 5.288029 4.618348 5.305651 23 H 5.510857 5.892731 6.388172 5.511227 5.896997 16 17 18 19 20 16 H 0.000000 17 H 4.478443 0.000000 18 H 3.796522 2.471643 0.000000 19 O 4.634701 3.127098 2.017313 0.000000 20 O 5.175287 2.018630 3.123589 2.304372 0.000000 21 C 5.348497 3.140052 3.131718 1.435763 1.447439 22 H 5.286125 3.840522 3.838174 2.084419 2.087274 23 H 6.386180 3.741281 3.734197 2.050754 2.055710 21 22 23 21 C 0.000000 22 H 1.098519 0.000000 23 H 1.098573 1.870103 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 -0.600190 0.678346 1.466018 2 6 0 -0.720002 1.303694 0.090205 3 6 0 -0.721208 -1.301434 0.102795 4 6 0 -0.602225 -0.663036 1.471879 5 1 0 -0.524312 1.322213 2.327367 6 1 0 -0.533538 -1.299848 2.339582 7 6 0 0.429497 0.774439 -0.809314 8 6 0 0.428687 -0.781959 -0.803827 9 1 0 -0.696667 -2.407075 0.154384 10 1 0 -0.698037 2.409855 0.129106 11 6 0 -2.038783 -0.776024 -0.531790 12 1 0 -2.155909 -1.170493 -1.555160 13 1 0 -2.900132 -1.156146 0.044409 14 6 0 -2.038742 0.771783 -0.537352 15 1 0 -2.160016 1.159101 -1.562769 16 1 0 -2.897803 1.154963 0.041056 17 1 0 0.402410 -1.241188 -1.809218 18 1 0 0.412492 1.230425 -1.816317 19 8 0 1.725284 1.148577 -0.286796 20 8 0 1.721569 -1.155790 -0.283638 21 6 0 2.316360 0.003608 0.346521 22 1 0 2.073640 0.000748 1.417885 23 1 0 3.382683 -0.001362 0.082339 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0253744 1.1708501 1.0634579 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 388.1047243191 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\endo rerun\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001220 -0.001440 -0.000439 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113982603740 A.U. after 12 cycles NFock= 11 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 0.000752495 0.000074461 -0.000284210 2 6 -0.000947030 0.000265065 0.000392945 3 6 -0.000310339 -0.000407401 0.000313603 4 6 0.000229973 0.000246257 -0.000119760 5 1 -0.000020703 0.000067992 0.000044851 6 1 0.000140614 -0.000218533 -0.000173851 7 6 -0.000056639 -0.001688878 -0.000438573 8 6 -0.000676561 0.000801982 0.000280710 9 1 0.000096351 0.000079473 0.000475539 10 1 -0.000095241 0.000021740 0.000319384 11 6 0.000704878 -0.000173998 -0.000154246 12 1 -0.000090226 -0.000031842 0.000005149 13 1 -0.000218697 0.000044764 0.000100368 14 6 0.000220009 0.000483170 -0.000058288 15 1 -0.000083012 -0.000051959 -0.000010979 16 1 0.000051315 -0.000098744 0.000063167 17 1 0.000247664 0.000111185 -0.000075632 18 1 0.000248317 0.000334602 0.000119981 19 8 0.001205917 -0.000279774 0.001163418 20 8 -0.000551593 -0.003545244 -0.001044984 21 6 -0.000046991 0.004455114 -0.000567058 22 1 -0.000202541 -0.000217269 -0.000608668 23 1 -0.000597959 -0.000272165 0.000257132 ------------------------------------------------------------------- Cartesian Forces: Max 0.004455114 RMS 0.000817617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002949575 RMS 0.000353494 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 10 11 12 13 DE= -1.49D-04 DEPred=-1.13D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 4.5503D+00 3.7195D-01 Trust test= 1.32D+00 RLast= 1.24D-01 DXMaxT set to 2.71D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00531 0.00750 0.00924 0.01420 0.01753 Eigenvalues --- 0.01867 0.02124 0.02930 0.03346 0.03768 Eigenvalues --- 0.04151 0.04551 0.04570 0.04867 0.05019 Eigenvalues --- 0.05080 0.05242 0.05813 0.06925 0.07560 Eigenvalues --- 0.07686 0.07959 0.07985 0.08504 0.08674 Eigenvalues --- 0.09348 0.09521 0.10209 0.10514 0.12371 Eigenvalues --- 0.12480 0.12971 0.13839 0.15879 0.16047 Eigenvalues --- 0.16894 0.18384 0.23141 0.24120 0.25131 Eigenvalues --- 0.26135 0.27239 0.27549 0.28241 0.29162 Eigenvalues --- 0.29942 0.30534 0.31435 0.31460 0.31570 Eigenvalues --- 0.31582 0.31588 0.31651 0.31671 0.32857 Eigenvalues --- 0.36025 0.37233 0.37479 0.38411 0.43285 Eigenvalues --- 0.53413 0.67495 1.96638 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-2.76163015D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.49352 -0.22633 -0.65205 0.38486 Iteration 1 RMS(Cart)= 0.00748005 RMS(Int)= 0.00006140 Iteration 2 RMS(Cart)= 0.00006111 RMS(Int)= 0.00003409 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86484 -0.00077 -0.00227 -0.00121 -0.00348 2.86135 R2 2.53487 -0.00017 0.00015 -0.00037 -0.00020 2.53467 R3 2.03727 -0.00004 0.00004 -0.00009 -0.00005 2.03722 R4 2.93401 0.00023 0.00160 -0.00031 0.00129 2.93530 R5 2.09205 -0.00002 0.00017 -0.00014 0.00003 2.09208 R6 2.93719 0.00016 0.00035 -0.00114 -0.00080 2.93639 R7 2.86348 -0.00040 -0.00117 -0.00135 -0.00251 2.86097 R8 2.93612 0.00011 0.00122 -0.00061 0.00061 2.93673 R9 2.09215 -0.00002 0.00041 -0.00040 0.00001 2.09216 R10 2.93654 0.00011 0.00067 -0.00097 -0.00031 2.93623 R11 2.03806 -0.00019 -0.00014 -0.00038 -0.00052 2.03754 R12 2.94118 0.00039 0.00212 0.00050 0.00262 2.94381 R13 2.08921 0.00022 -0.00061 0.00046 -0.00016 2.08905 R14 2.73330 -0.00033 -0.00094 -0.00172 -0.00264 2.73065 R15 2.08932 0.00026 -0.00050 0.00076 0.00027 2.08958 R16 2.72664 0.00078 -0.00063 0.00071 0.00007 2.72671 R17 2.08437 -0.00009 -0.00019 -0.00034 -0.00053 2.08384 R18 2.08592 0.00021 0.00065 0.00010 0.00075 2.08667 R19 2.92495 -0.00026 -0.00001 -0.00215 -0.00218 2.92277 R20 2.08402 -0.00008 -0.00031 -0.00011 -0.00043 2.08359 R21 2.08673 0.00008 0.00066 -0.00038 0.00028 2.08701 R22 2.71320 0.00186 0.00058 0.00106 0.00165 2.71485 R23 2.73526 -0.00295 -0.00457 -0.00172 -0.00630 2.72897 R24 2.07590 0.00003 0.00019 0.00008 0.00027 2.07617 R25 2.07600 -0.00032 0.00034 -0.00052 -0.00018 2.07583 A1 2.00021 0.00015 0.00024 0.00034 0.00056 2.00077 A2 2.07635 -0.00002 0.00158 -0.00076 0.00076 2.07711 A3 2.20663 -0.00013 -0.00169 0.00042 -0.00133 2.20530 A4 1.90356 -0.00006 -0.00398 0.00057 -0.00343 1.90013 A5 1.95919 -0.00004 -0.00003 -0.00016 -0.00018 1.95901 A6 1.86744 0.00018 0.00541 -0.00028 0.00512 1.87256 A7 1.92439 0.00008 0.00236 0.00048 0.00283 1.92722 A8 1.85208 -0.00005 -0.00005 -0.00065 -0.00066 1.85142 A9 1.95300 -0.00012 -0.00372 0.00002 -0.00372 1.94927 A10 1.90524 -0.00013 -0.00423 0.00019 -0.00404 1.90120 A11 1.95724 0.00007 0.00174 -0.00023 0.00150 1.95875 A12 1.86826 0.00015 0.00493 -0.00050 0.00444 1.87270 A13 1.92269 0.00010 0.00225 0.00129 0.00353 1.92623 A14 1.85061 -0.00001 -0.00007 -0.00002 -0.00008 1.85053 A15 1.95572 -0.00018 -0.00472 -0.00075 -0.00549 1.95023 A16 2.00146 0.00003 -0.00012 -0.00010 -0.00023 2.00123 A17 2.20666 -0.00017 -0.00192 0.00048 -0.00150 2.20516 A18 2.07505 0.00014 0.00221 -0.00040 0.00174 2.07680 A19 1.91607 -0.00016 -0.00092 -0.00030 -0.00122 1.91485 A20 1.95598 -0.00008 -0.00036 0.00043 0.00012 1.95610 A21 1.94529 0.00071 -0.00105 0.00141 0.00035 1.94564 A22 1.99945 0.00005 -0.00133 -0.00189 -0.00321 1.99624 A23 1.83160 -0.00047 -0.00005 0.00068 0.00068 1.83228 A24 1.80919 -0.00002 0.00376 -0.00018 0.00364 1.81283 A25 1.91429 -0.00010 -0.00058 -0.00007 -0.00063 1.91366 A26 1.95428 -0.00010 -0.00091 0.00073 -0.00018 1.95410 A27 1.94567 0.00049 0.00152 0.00114 0.00260 1.94827 A28 1.99562 0.00002 -0.00109 -0.00025 -0.00133 1.99429 A29 1.83371 -0.00025 -0.00061 -0.00021 -0.00077 1.83294 A30 1.81473 -0.00003 0.00186 -0.00139 0.00051 1.81524 A31 1.92624 -0.00002 0.00047 -0.00032 0.00015 1.92638 A32 1.90925 -0.00007 -0.00105 -0.00077 -0.00182 1.90743 A33 1.91724 0.00001 0.00002 0.00055 0.00057 1.91781 A34 1.85282 0.00002 -0.00013 0.00052 0.00040 1.85321 A35 1.93296 0.00014 0.00076 0.00012 0.00087 1.93383 A36 1.92438 -0.00009 -0.00010 -0.00012 -0.00022 1.92416 A37 1.91855 -0.00002 -0.00049 0.00019 -0.00031 1.91824 A38 1.92680 -0.00001 0.00004 -0.00038 -0.00034 1.92646 A39 1.90691 -0.00004 -0.00014 -0.00025 -0.00039 1.90652 A40 1.93322 0.00014 0.00050 0.00017 0.00068 1.93390 A41 1.92314 -0.00005 0.00036 0.00022 0.00058 1.92372 A42 1.85419 -0.00003 -0.00027 0.00005 -0.00022 1.85397 A43 1.89852 0.00027 0.00309 0.00019 0.00351 1.90202 A44 1.89403 0.00088 0.00409 0.00067 0.00484 1.89887 A45 1.85205 -0.00032 0.00206 0.00122 0.00335 1.85540 A46 1.91911 0.00009 -0.00398 0.00047 -0.00348 1.91563 A47 1.87248 0.00029 0.00178 -0.00013 0.00155 1.87403 A48 1.90892 0.00025 0.00295 0.00015 0.00304 1.91197 A49 1.86559 0.00036 -0.00044 0.00209 0.00160 1.86719 A50 2.03643 -0.00065 -0.00184 -0.00336 -0.00520 2.03123 D1 -0.98761 -0.00016 -0.00330 0.00068 -0.00262 -0.99023 D2 -3.12561 -0.00020 -0.00347 -0.00022 -0.00369 -3.12930 D3 1.00866 -0.00015 -0.00250 0.00005 -0.00244 1.00622 D4 2.15514 -0.00004 -0.01357 0.00540 -0.00819 2.14695 D5 0.01715 -0.00007 -0.01373 0.00450 -0.00925 0.00789 D6 -2.13177 -0.00003 -0.01276 0.00477 -0.00801 -2.13978 D7 0.00191 -0.00001 -0.00148 -0.00053 -0.00201 -0.00010 D8 -3.13423 0.00008 -0.01351 0.00317 -0.01030 3.13866 D9 -3.14095 -0.00015 0.00974 -0.00566 0.00403 -3.13691 D10 0.00610 -0.00005 -0.00229 -0.00196 -0.00425 0.00185 D11 0.93767 0.00003 0.00407 -0.00099 0.00308 0.94075 D12 -3.10283 -0.00009 0.00133 -0.00342 -0.00207 -3.10490 D13 -1.08406 0.00028 0.00530 -0.00248 0.00279 -1.08128 D14 3.09644 -0.00001 0.00292 -0.00050 0.00242 3.09886 D15 -0.94406 -0.00013 0.00018 -0.00293 -0.00273 -0.94680 D16 1.07471 0.00024 0.00415 -0.00198 0.00212 1.07683 D17 -1.06855 -0.00013 -0.00028 -0.00060 -0.00088 -1.06943 D18 1.17414 -0.00026 -0.00302 -0.00303 -0.00603 1.16810 D19 -3.09028 0.00012 0.00095 -0.00209 -0.00118 -3.09146 D20 -0.96037 0.00018 0.00409 0.00082 0.00491 -0.95546 D21 -3.09820 0.00002 0.00376 0.00074 0.00449 -3.09371 D22 1.15199 0.00008 0.00414 0.00105 0.00518 1.15717 D23 1.07034 0.00018 0.00203 0.00103 0.00308 1.07342 D24 -1.06750 0.00002 0.00170 0.00094 0.00266 -1.06483 D25 -3.10049 0.00008 0.00208 0.00125 0.00335 -3.09714 D26 -3.11312 0.00018 0.00279 0.00121 0.00399 -3.10912 D27 1.03223 0.00002 0.00246 0.00112 0.00358 1.03581 D28 -1.00076 0.00008 0.00284 0.00143 0.00427 -0.99650 D29 0.98431 0.00019 0.00497 0.00040 0.00536 0.98968 D30 -2.16230 0.00010 0.01596 -0.00300 0.01298 -2.14931 D31 3.12003 0.00027 0.00601 0.00201 0.00802 3.12804 D32 -0.02658 0.00018 0.01700 -0.00138 0.01564 -0.01095 D33 -1.01150 0.00019 0.00458 0.00058 0.00515 -1.00635 D34 2.12508 0.00010 0.01557 -0.00281 0.01277 2.13785 D35 -0.93423 -0.00006 -0.00258 -0.00041 -0.00298 -0.93721 D36 3.11409 0.00008 0.00001 -0.00058 -0.00058 3.11351 D37 1.08922 -0.00013 -0.00276 -0.00004 -0.00278 1.08644 D38 -3.09056 -0.00012 -0.00339 -0.00110 -0.00448 -3.09504 D39 0.95776 0.00001 -0.00080 -0.00127 -0.00208 0.95568 D40 -1.06711 -0.00020 -0.00357 -0.00073 -0.00428 -1.07139 D41 1.07299 0.00005 0.00109 -0.00090 0.00020 1.07319 D42 -1.16188 0.00018 0.00368 -0.00108 0.00260 -1.15928 D43 3.09644 -0.00003 0.00091 -0.00054 0.00040 3.09684 D44 3.09377 -0.00008 -0.00128 0.00088 -0.00040 3.09338 D45 -1.15703 -0.00011 -0.00178 0.00087 -0.00090 -1.15793 D46 0.95752 -0.00025 -0.00256 0.00058 -0.00197 0.95555 D47 1.06146 0.00001 0.00128 0.00090 0.00218 1.06364 D48 3.09385 -0.00002 0.00079 0.00089 0.00167 3.09552 D49 -1.07479 -0.00016 0.00001 0.00060 0.00060 -1.07419 D50 -1.03681 0.00000 0.00127 -0.00023 0.00104 -1.03577 D51 0.99557 -0.00003 0.00077 -0.00024 0.00053 0.99610 D52 3.11012 -0.00017 0.00000 -0.00054 -0.00054 3.10958 D53 -0.00190 0.00006 -0.00111 0.00067 -0.00044 -0.00234 D54 2.20983 -0.00014 -0.00365 0.00141 -0.00225 2.20758 D55 -2.09511 -0.00033 -0.00226 -0.00052 -0.00275 -2.09786 D56 -2.22043 0.00026 0.00112 0.00185 0.00296 -2.21747 D57 -0.00870 0.00006 -0.00143 0.00258 0.00115 -0.00755 D58 1.96954 -0.00013 -0.00004 0.00066 0.00065 1.97020 D59 2.09059 0.00055 -0.00287 0.00257 -0.00027 2.09032 D60 -1.98087 0.00035 -0.00541 0.00331 -0.00207 -1.98295 D61 -0.00263 0.00016 -0.00402 0.00138 -0.00257 -0.00520 D62 1.80365 0.00013 0.01260 0.00279 0.01547 1.81913 D63 -0.26926 0.00023 0.01432 0.00200 0.01634 -0.25292 D64 -2.37242 0.00039 0.01410 0.00392 0.01800 -2.35442 D65 -1.80129 0.00006 -0.00684 -0.00433 -0.01119 -1.81249 D66 0.27095 0.00005 -0.00709 -0.00394 -0.01105 0.25990 D67 2.37326 -0.00006 -0.00769 -0.00496 -0.01266 2.36060 D68 0.00233 0.00000 -0.00150 -0.00091 -0.00241 -0.00008 D69 2.13636 0.00007 -0.00145 -0.00115 -0.00259 2.13377 D70 -2.10024 0.00009 -0.00124 -0.00086 -0.00210 -2.10234 D71 -2.12993 -0.00008 -0.00261 -0.00096 -0.00356 -2.13349 D72 0.00410 -0.00001 -0.00256 -0.00119 -0.00375 0.00035 D73 2.05068 0.00001 -0.00235 -0.00090 -0.00325 2.04743 D74 2.10776 -0.00014 -0.00285 -0.00160 -0.00445 2.10331 D75 -2.04139 -0.00007 -0.00280 -0.00183 -0.00463 -2.04602 D76 0.00519 -0.00005 -0.00259 -0.00154 -0.00413 0.00106 D77 0.44256 -0.00016 -0.01909 -0.00427 -0.02338 0.41917 D78 -1.62008 -0.00032 -0.02161 -0.00538 -0.02707 -1.64715 D79 2.43212 0.00024 -0.01791 -0.00137 -0.01926 2.41286 D80 -0.44385 0.00025 0.01630 0.00521 0.02140 -0.42245 D81 1.62553 0.00031 0.01430 0.00652 0.02076 1.64629 D82 -2.43814 -0.00010 0.01360 0.00384 0.01734 -2.42080 Item Value Threshold Converged? Maximum Force 0.002950 0.000450 NO RMS Force 0.000353 0.000300 NO Maximum Displacement 0.055261 0.001800 NO RMS Displacement 0.007473 0.001200 NO Predicted change in Energy=-3.873782D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.474488 0.301129 0.207614 2 6 0 1.036935 0.210390 0.199930 3 6 0 0.092485 2.622877 -0.064055 4 6 0 -0.960703 1.543764 0.071562 5 1 0 -1.051985 -0.603008 0.313542 6 1 0 -2.001692 1.823784 0.049460 7 6 0 1.571342 0.840427 -1.115433 8 6 0 1.008395 2.284374 -1.273022 9 1 0 -0.352394 3.629125 -0.187596 10 1 0 1.394689 -0.832309 0.302008 11 6 0 0.998650 2.544971 1.195723 12 1 0 1.817244 3.280514 1.125888 13 1 0 0.409277 2.824155 2.086786 14 6 0 1.559586 1.112153 1.352397 15 1 0 2.662088 1.122125 1.362267 16 1 0 1.246195 0.683285 2.320668 17 1 0 1.781332 3.058201 -1.435698 18 1 0 2.671736 0.768697 -1.193362 19 8 0 1.094522 0.124785 -2.276692 20 8 0 0.268414 2.264122 -2.511579 21 6 0 0.052379 0.890721 -2.902150 22 1 0 -0.927066 0.554017 -2.535583 23 1 0 0.212123 0.836924 -3.987620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514164 0.000000 3 C 2.405363 2.604182 0.000000 4 C 1.341289 2.405186 1.513962 0.000000 5 H 1.078048 2.244573 3.443649 2.162294 0.000000 6 H 2.162370 3.443681 2.244329 1.078221 2.619352 7 C 2.495339 1.553293 2.543530 2.883555 3.317728 8 C 2.885218 2.543975 1.554052 2.496749 3.885784 9 H 3.353603 3.710547 1.107121 2.187678 4.318740 10 H 2.188016 1.107082 3.710531 3.353609 2.457422 11 C 2.860301 2.538372 1.553784 2.470873 3.859160 12 H 3.869367 3.300294 2.196189 3.441641 4.896338 13 H 3.267720 3.284197 2.183343 2.752703 4.126152 14 C 2.470981 1.553873 2.537913 2.859839 3.292613 15 H 3.441710 2.196226 3.299925 3.868890 4.227321 16 H 2.751689 2.182876 3.283286 3.266389 3.311304 17 H 3.923091 3.367407 2.218810 3.476220 4.948937 18 H 3.475640 2.219356 3.371328 3.923693 4.244812 19 O 2.943580 2.478770 3.484294 3.428082 3.441872 20 O 3.435004 3.487222 2.479925 2.949959 4.236176 21 C 3.208713 3.324922 3.325170 3.208701 3.713694 22 H 2.791757 3.385027 3.380550 2.788895 3.077632 23 H 4.284682 4.313750 4.312576 4.283936 4.708648 6 7 8 9 10 6 H 0.000000 7 C 3.884655 0.000000 8 C 3.319899 1.557795 0.000000 9 H 2.456753 3.512618 2.199603 0.000000 10 H 4.319030 2.199634 3.513354 4.816265 0.000000 11 C 3.291821 2.928291 2.482481 2.216818 3.515905 12 H 4.226705 3.322351 2.720534 2.560098 4.215762 13 H 3.311225 3.942054 3.455231 2.530007 4.186430 14 C 3.858338 2.482772 2.927582 3.516020 2.216177 15 H 4.895573 2.721779 3.321185 4.215950 2.559347 16 H 4.124063 3.455026 3.941401 4.186270 2.528648 17 H 4.247440 2.250597 1.105759 2.537026 4.278456 18 H 4.949621 1.105479 2.251738 4.282403 2.535784 19 O 4.228962 1.444999 2.382980 4.328774 2.766916 20 O 3.450536 2.381963 1.442915 2.765779 4.332741 21 C 3.715080 2.345663 2.347401 3.877048 3.877791 22 H 3.074017 2.888061 2.886901 3.911468 3.919740 23 H 4.708810 3.177569 3.177767 4.749237 4.752443 11 12 13 14 15 11 C 0.000000 12 H 1.102723 0.000000 13 H 1.104219 1.764642 0.000000 14 C 1.546661 2.195332 2.189404 0.000000 15 H 2.195280 2.329867 2.914961 1.102591 0.000000 16 H 2.189213 2.915338 2.310511 1.104397 1.765182 17 H 2.792915 2.571466 3.787507 3.407308 3.514645 18 H 3.414980 3.523961 4.483637 2.799236 2.579969 19 O 4.233693 4.696648 5.176495 3.789652 4.085825 20 O 3.788958 4.082045 4.634484 4.233729 4.694732 21 C 4.519351 5.005093 5.362372 4.519057 5.004936 22 H 4.647034 5.326480 5.320304 4.648800 5.328977 23 H 5.513900 5.890290 6.394246 5.514271 5.891091 16 17 18 19 20 16 H 0.000000 17 H 4.476258 0.000000 18 H 3.793134 2.468476 0.000000 19 O 4.633643 3.127924 2.018869 0.000000 20 O 5.177423 2.019158 3.122490 2.305295 0.000000 21 C 5.361535 3.136516 3.129837 1.436635 1.444108 22 H 5.321930 3.849169 3.846949 2.082806 2.086674 23 H 6.394327 3.729450 3.723202 2.052571 2.053962 21 22 23 21 C 0.000000 22 H 1.098659 0.000000 23 H 1.098480 1.867137 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 -0.599198 0.678248 1.465903 2 6 0 -0.724468 1.302726 0.092212 3 6 0 -0.723795 -1.301423 0.105332 4 6 0 -0.598800 -0.663025 1.472411 5 1 0 -0.516348 1.321498 2.327037 6 1 0 -0.517151 -1.297821 2.340125 7 6 0 0.427554 0.775304 -0.806338 8 6 0 0.427323 -0.782480 -0.800595 9 1 0 -0.705365 -2.407220 0.156219 10 1 0 -0.708051 2.408981 0.131689 11 6 0 -2.040475 -0.776453 -0.531067 12 1 0 -2.157662 -1.173241 -1.553233 13 1 0 -2.901493 -1.155821 0.046883 14 6 0 -2.040766 0.770189 -0.538885 15 1 0 -2.158446 1.156598 -1.564822 16 1 0 -2.901599 1.154665 0.036298 17 1 0 0.400402 -1.240600 -1.806629 18 1 0 0.408399 1.227850 -1.814762 19 8 0 1.721040 1.150601 -0.282823 20 8 0 1.721313 -1.154695 -0.281896 21 6 0 2.326305 0.002942 0.333986 22 1 0 2.108903 0.002178 1.410921 23 1 0 3.387508 -0.000476 0.050273 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0277139 1.1696344 1.0618727 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 388.0643571852 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\endo rerun\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000080 -0.000836 -0.000296 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) = -0.114037237854 A.U. after 11 cycles NFock= 10 Conv=0.47D-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 -0.000129749 -0.000125774 -0.000188047 2 6 0.000091133 -0.000109987 0.000013483 3 6 0.000084813 0.000216249 -0.000246018 4 6 -0.000281768 -0.000015857 -0.000115386 5 1 -0.000047432 -0.000037175 0.000159682 6 1 -0.000013019 -0.000020136 0.000085266 7 6 -0.000225248 -0.000651702 -0.000000357 8 6 -0.000201148 0.000246130 0.000418017 9 1 -0.000017377 0.000030109 0.000031601 10 1 -0.000015426 -0.000072281 -0.000022293 11 6 0.000255250 -0.000042176 0.000128528 12 1 0.000007222 0.000054189 -0.000000207 13 1 -0.000094385 0.000061452 0.000071414 14 6 0.000044758 0.000207288 0.000164844 15 1 0.000075871 -0.000042023 0.000020464 16 1 0.000050728 -0.000061382 0.000060935 17 1 0.000124402 0.000105149 -0.000128642 18 1 0.000243011 0.000092818 0.000009862 19 8 0.001359003 -0.000571786 0.000528513 20 8 -0.000346965 -0.001783197 -0.000662435 21 6 -0.000412510 0.002818063 -0.000143949 22 1 -0.000214721 -0.000024898 -0.000280012 23 1 -0.000336446 -0.000273072 0.000094738 ------------------------------------------------------------------- Cartesian Forces: Max 0.002818063 RMS 0.000482205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001677794 RMS 0.000209505 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 10 11 12 13 14 DE= -5.46D-05 DEPred=-3.87D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 7.74D-02 DXNew= 4.5503D+00 2.3216D-01 Trust test= 1.41D+00 RLast= 7.74D-02 DXMaxT set to 2.71D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00540 0.00780 0.00886 0.01405 0.01741 Eigenvalues --- 0.01857 0.02127 0.02913 0.03345 0.03776 Eigenvalues --- 0.04153 0.04454 0.04562 0.04817 0.05020 Eigenvalues --- 0.05081 0.05229 0.05763 0.06916 0.07451 Eigenvalues --- 0.07687 0.07913 0.07964 0.08298 0.08638 Eigenvalues --- 0.08891 0.09400 0.10157 0.10493 0.11932 Eigenvalues --- 0.12473 0.12841 0.13745 0.15784 0.16042 Eigenvalues --- 0.16865 0.18412 0.22611 0.23989 0.25115 Eigenvalues --- 0.26198 0.27213 0.27565 0.27858 0.29609 Eigenvalues --- 0.29902 0.30686 0.31437 0.31458 0.31556 Eigenvalues --- 0.31570 0.31582 0.31591 0.31754 0.32966 Eigenvalues --- 0.35964 0.37241 0.37473 0.38324 0.42131 Eigenvalues --- 0.52915 0.67442 1.86530 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-7.32116873D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25460 -0.22384 -0.15302 0.16773 -0.04547 Iteration 1 RMS(Cart)= 0.00170733 RMS(Int)= 0.00001636 Iteration 2 RMS(Cart)= 0.00000267 RMS(Int)= 0.00001616 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86135 0.00025 -0.00008 0.00043 0.00035 2.86170 R2 2.53467 0.00018 0.00025 0.00005 0.00030 2.53497 R3 2.03722 0.00007 0.00011 0.00014 0.00025 2.03747 R4 2.93530 0.00014 0.00033 0.00007 0.00040 2.93570 R5 2.09208 0.00006 0.00013 0.00004 0.00017 2.09225 R6 2.93639 0.00032 -0.00018 0.00120 0.00102 2.93741 R7 2.86097 0.00029 -0.00039 0.00117 0.00078 2.86175 R8 2.93673 -0.00002 -0.00002 -0.00046 -0.00048 2.93625 R9 2.09216 0.00003 -0.00006 0.00018 0.00012 2.09227 R10 2.93623 0.00030 -0.00016 0.00132 0.00116 2.93738 R11 2.03754 0.00001 -0.00015 0.00014 -0.00002 2.03752 R12 2.94381 0.00032 0.00119 0.00046 0.00166 2.94546 R13 2.08905 0.00024 0.00026 0.00037 0.00063 2.08969 R14 2.73065 -0.00013 -0.00091 0.00008 -0.00083 2.72983 R15 2.08958 0.00018 0.00026 0.00027 0.00053 2.09011 R16 2.72671 0.00040 -0.00018 0.00087 0.00067 2.72738 R17 2.08384 0.00004 -0.00020 0.00028 0.00008 2.08392 R18 2.08667 0.00012 0.00025 0.00031 0.00055 2.08722 R19 2.92277 0.00010 -0.00066 0.00059 -0.00008 2.92269 R20 2.08359 0.00008 -0.00012 0.00035 0.00023 2.08383 R21 2.08701 0.00006 0.00001 0.00025 0.00026 2.08727 R22 2.71485 0.00155 0.00020 0.00059 0.00080 2.71564 R23 2.72897 -0.00168 -0.00093 -0.00127 -0.00220 2.72676 R24 2.07617 0.00011 0.00003 0.00032 0.00035 2.07652 R25 2.07583 -0.00013 -0.00046 0.00010 -0.00036 2.07546 A1 2.00077 0.00001 0.00018 0.00000 0.00019 2.00096 A2 2.07711 0.00001 0.00000 0.00011 0.00013 2.07724 A3 2.20530 -0.00002 -0.00023 -0.00010 -0.00031 2.20499 A4 1.90013 0.00003 -0.00050 0.00035 -0.00015 1.89999 A5 1.95901 -0.00003 0.00016 -0.00044 -0.00027 1.95874 A6 1.87256 0.00002 0.00119 -0.00020 0.00098 1.87354 A7 1.92722 0.00001 0.00083 -0.00050 0.00033 1.92755 A8 1.85142 -0.00005 -0.00073 0.00002 -0.00071 1.85071 A9 1.94927 0.00002 -0.00099 0.00080 -0.00019 1.94908 A10 1.90120 0.00003 -0.00084 0.00006 -0.00078 1.90042 A11 1.95875 -0.00001 0.00032 -0.00007 0.00025 1.95900 A12 1.87270 0.00001 0.00111 -0.00038 0.00072 1.87342 A13 1.92623 0.00002 0.00120 -0.00036 0.00084 1.92707 A14 1.85053 -0.00005 -0.00031 0.00029 -0.00002 1.85051 A15 1.95023 -0.00001 -0.00152 0.00048 -0.00105 1.94918 A16 2.00123 -0.00003 -0.00012 0.00000 -0.00013 2.00110 A17 2.20516 -0.00002 -0.00015 -0.00023 -0.00037 2.20479 A18 2.07680 0.00005 0.00025 0.00024 0.00049 2.07729 A19 1.91485 -0.00004 -0.00036 -0.00001 -0.00038 1.91447 A20 1.95610 -0.00001 0.00019 -0.00024 -0.00005 1.95605 A21 1.94564 0.00027 0.00116 0.00035 0.00149 1.94713 A22 1.99624 0.00002 -0.00118 -0.00037 -0.00155 1.99468 A23 1.83228 -0.00019 -0.00011 -0.00017 -0.00024 1.83205 A24 1.81283 -0.00003 0.00041 0.00050 0.00090 1.81373 A25 1.91366 0.00004 -0.00003 0.00015 0.00013 1.91379 A26 1.95410 -0.00002 0.00016 0.00033 0.00050 1.95460 A27 1.94827 0.00006 0.00115 -0.00041 0.00072 1.94898 A28 1.99429 -0.00003 -0.00029 -0.00009 -0.00038 1.99391 A29 1.83294 -0.00002 -0.00029 -0.00021 -0.00047 1.83247 A30 1.81524 -0.00002 -0.00069 0.00015 -0.00054 1.81470 A31 1.92638 -0.00002 -0.00020 0.00011 -0.00009 1.92629 A32 1.90743 -0.00004 -0.00068 -0.00010 -0.00078 1.90665 A33 1.91781 0.00003 0.00039 -0.00014 0.00025 1.91806 A34 1.85321 0.00000 0.00014 -0.00023 -0.00008 1.85313 A35 1.93383 0.00002 0.00022 0.00025 0.00047 1.93431 A36 1.92416 0.00001 0.00009 0.00011 0.00020 1.92436 A37 1.91824 -0.00001 -0.00003 -0.00012 -0.00015 1.91809 A38 1.92646 -0.00001 -0.00021 -0.00007 -0.00029 1.92618 A39 1.90652 -0.00001 -0.00025 0.00030 0.00005 1.90656 A40 1.93390 0.00003 0.00027 0.00007 0.00034 1.93424 A41 1.92372 0.00002 0.00033 0.00032 0.00065 1.92437 A42 1.85397 -0.00003 -0.00012 -0.00048 -0.00060 1.85337 A43 1.90202 -0.00012 0.00015 0.00017 0.00044 1.90246 A44 1.89887 0.00038 0.00041 0.00055 0.00104 1.89991 A45 1.85540 -0.00005 0.00029 0.00016 0.00054 1.85593 A46 1.91563 0.00015 0.00008 0.00036 0.00042 1.91605 A47 1.87403 0.00001 0.00048 -0.00015 0.00031 1.87434 A48 1.91197 0.00004 0.00034 0.00057 0.00089 1.91285 A49 1.86719 0.00023 0.00099 0.00114 0.00211 1.86931 A50 2.03123 -0.00036 -0.00197 -0.00192 -0.00389 2.02733 D1 -0.99023 0.00002 -0.00034 0.00026 -0.00009 -0.99032 D2 -3.12930 0.00000 -0.00115 0.00094 -0.00022 -3.12951 D3 1.00622 -0.00001 -0.00083 0.00035 -0.00048 1.00574 D4 2.14695 0.00008 -0.00015 0.00219 0.00204 2.14899 D5 0.00789 0.00007 -0.00097 0.00287 0.00190 0.00980 D6 -2.13978 0.00005 -0.00064 0.00228 0.00165 -2.13813 D7 -0.00010 0.00000 -0.00038 0.00013 -0.00025 -0.00036 D8 3.13866 0.00006 -0.00143 0.00159 0.00016 3.13882 D9 -3.13691 -0.00006 -0.00060 -0.00196 -0.00256 -3.13947 D10 0.00185 -0.00001 -0.00165 -0.00050 -0.00215 -0.00030 D11 0.94075 -0.00002 -0.00012 -0.00049 -0.00060 0.94015 D12 -3.10490 -0.00004 -0.00183 -0.00118 -0.00301 -3.10791 D13 -1.08128 0.00008 -0.00045 -0.00048 -0.00096 -1.08223 D14 3.09886 -0.00003 0.00029 -0.00113 -0.00083 3.09803 D15 -0.94680 -0.00005 -0.00142 -0.00182 -0.00323 -0.95003 D16 1.07683 0.00007 -0.00004 -0.00112 -0.00118 1.07565 D17 -1.06943 -0.00004 -0.00088 -0.00043 -0.00131 -1.07074 D18 1.16810 -0.00005 -0.00259 -0.00112 -0.00372 1.16439 D19 -3.09146 0.00007 -0.00121 -0.00043 -0.00166 -3.09312 D20 -0.95546 0.00001 0.00132 -0.00044 0.00088 -0.95458 D21 -3.09371 -0.00002 0.00114 -0.00039 0.00075 -3.09296 D22 1.15717 0.00002 0.00155 0.00006 0.00161 1.15878 D23 1.07342 0.00002 0.00095 -0.00012 0.00083 1.07425 D24 -1.06483 -0.00001 0.00077 -0.00007 0.00070 -1.06413 D25 -3.09714 0.00004 0.00119 0.00038 0.00157 -3.09557 D26 -3.10912 0.00001 0.00094 -0.00027 0.00067 -3.10845 D27 1.03581 -0.00001 0.00076 -0.00022 0.00054 1.03635 D28 -0.99650 0.00003 0.00117 0.00024 0.00141 -0.99509 D29 0.98968 -0.00001 0.00116 -0.00025 0.00092 0.99059 D30 -2.14931 -0.00006 0.00214 -0.00159 0.00054 -2.14877 D31 3.12804 0.00003 0.00231 -0.00070 0.00161 3.12965 D32 -0.01095 -0.00002 0.00329 -0.00205 0.00123 -0.00971 D33 -1.00635 0.00002 0.00137 -0.00042 0.00095 -1.00539 D34 2.13785 -0.00002 0.00235 -0.00176 0.00058 2.13843 D35 -0.93721 0.00000 -0.00123 -0.00010 -0.00134 -0.93855 D36 3.11351 0.00002 -0.00095 -0.00036 -0.00131 3.11220 D37 1.08644 0.00003 -0.00092 -0.00050 -0.00141 1.08503 D38 -3.09504 -0.00003 -0.00186 0.00018 -0.00168 -3.09673 D39 0.95568 0.00000 -0.00158 -0.00008 -0.00166 0.95402 D40 -1.07139 0.00000 -0.00155 -0.00022 -0.00176 -1.07315 D41 1.07319 0.00000 -0.00051 -0.00037 -0.00088 1.07231 D42 -1.15928 0.00002 -0.00023 -0.00063 -0.00086 -1.16013 D43 3.09684 0.00003 -0.00020 -0.00077 -0.00095 3.09589 D44 3.09338 0.00002 -0.00009 0.00040 0.00031 3.09369 D45 -1.15793 -0.00001 -0.00043 0.00013 -0.00030 -1.15823 D46 0.95555 -0.00001 -0.00050 0.00011 -0.00039 0.95516 D47 1.06364 0.00000 0.00050 0.00037 0.00087 1.06452 D48 3.09552 -0.00003 0.00016 0.00010 0.00026 3.09578 D49 -1.07419 -0.00003 0.00009 0.00008 0.00017 -1.07401 D50 -1.03577 0.00001 0.00010 0.00035 0.00045 -1.03532 D51 0.99610 -0.00002 -0.00024 0.00008 -0.00016 0.99595 D52 3.10958 -0.00002 -0.00031 0.00006 -0.00025 3.10934 D53 -0.00234 0.00001 0.00068 0.00055 0.00123 -0.00111 D54 2.20758 0.00000 0.00065 0.00106 0.00171 2.20929 D55 -2.09786 -0.00006 -0.00050 0.00107 0.00058 -2.09727 D56 -2.21747 0.00005 0.00166 0.00119 0.00284 -2.21463 D57 -0.00755 0.00004 0.00163 0.00169 0.00332 -0.00423 D58 1.97020 -0.00002 0.00048 0.00171 0.00220 1.97239 D59 2.09032 0.00020 0.00180 0.00086 0.00266 2.09298 D60 -1.98295 0.00019 0.00177 0.00137 0.00314 -1.97981 D61 -0.00520 0.00013 0.00062 0.00138 0.00201 -0.00319 D62 1.81913 0.00004 0.00067 -0.00037 0.00030 1.81942 D63 -0.25292 0.00006 0.00056 -0.00043 0.00011 -0.25281 D64 -2.35442 0.00014 0.00173 -0.00017 0.00156 -2.35286 D65 -1.81249 0.00002 -0.00187 -0.00149 -0.00335 -1.81583 D66 0.25990 0.00009 -0.00147 -0.00164 -0.00310 0.25680 D67 2.36060 0.00003 -0.00224 -0.00177 -0.00399 2.35661 D68 -0.00008 0.00000 -0.00049 0.00008 -0.00042 -0.00050 D69 2.13377 0.00000 -0.00060 -0.00006 -0.00066 2.13311 D70 -2.10234 0.00000 -0.00037 -0.00042 -0.00079 -2.10313 D71 -2.13349 0.00000 -0.00066 -0.00013 -0.00079 -2.13428 D72 0.00035 0.00000 -0.00077 -0.00026 -0.00103 -0.00067 D73 2.04743 0.00000 -0.00054 -0.00062 -0.00116 2.04627 D74 2.10331 -0.00002 -0.00103 -0.00007 -0.00110 2.10222 D75 -2.04602 -0.00002 -0.00114 -0.00020 -0.00134 -2.04736 D76 0.00106 -0.00002 -0.00091 -0.00056 -0.00147 -0.00041 D77 0.41917 0.00005 -0.00138 -0.00049 -0.00186 0.41731 D78 -1.64715 -0.00005 -0.00197 -0.00145 -0.00344 -1.65059 D79 2.41286 0.00029 0.00012 0.00082 0.00095 2.41381 D80 -0.42245 0.00000 0.00180 0.00143 0.00322 -0.41923 D81 1.64629 0.00018 0.00223 0.00225 0.00449 1.65078 D82 -2.42080 -0.00009 0.00066 0.00100 0.00164 -2.41916 Item Value Threshold Converged? Maximum Force 0.001678 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.012368 0.001800 NO RMS Displacement 0.001707 0.001200 NO Predicted change in Energy=-5.892285D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.475594 0.301366 0.208058 2 6 0 1.035978 0.210047 0.200521 3 6 0 0.092208 2.623354 -0.063262 4 6 0 -0.961623 1.544241 0.071953 5 1 0 -1.053605 -0.602372 0.315926 6 1 0 -2.002650 1.824092 0.049950 7 6 0 1.570606 0.839897 -1.115092 8 6 0 1.006797 2.284441 -1.272789 9 1 0 -0.352103 3.630113 -0.185242 10 1 0 1.393075 -0.832947 0.302880 11 6 0 0.999764 2.544987 1.196241 12 1 0 1.818137 3.280803 1.126021 13 1 0 0.410366 2.824404 2.087577 14 6 0 1.560505 1.112106 1.352633 15 1 0 2.663147 1.121403 1.361010 16 1 0 1.248764 0.683053 2.321513 17 1 0 1.779820 3.058233 -1.437124 18 1 0 2.671584 0.770494 -1.191609 19 8 0 1.095769 0.125117 -2.277150 20 8 0 0.266216 2.263048 -2.511380 21 6 0 0.053880 0.890925 -2.904158 22 1 0 -0.926486 0.551399 -2.542128 23 1 0 0.214510 0.837022 -3.989298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514348 0.000000 3 C 2.405752 2.604676 0.000000 4 C 1.341450 2.405622 1.514374 0.000000 5 H 1.078181 2.244928 3.444123 2.162390 0.000000 6 H 2.162312 3.443992 2.245010 1.078211 2.619000 7 C 2.495531 1.553504 2.544156 2.883983 3.318800 8 C 2.884957 2.544525 1.553799 2.496178 3.886253 9 H 3.354175 3.711124 1.107183 2.188270 4.319399 10 H 2.188055 1.107173 3.711110 3.353946 2.457556 11 C 2.861298 2.538645 1.554395 2.472358 3.859683 12 H 3.870517 3.301191 2.196693 3.442930 4.897163 13 H 3.268523 3.284393 2.183519 2.753890 4.126107 14 C 2.472458 1.554413 2.538607 2.861470 3.293595 15 H 3.442885 2.196584 3.300626 3.870325 4.228221 16 H 2.754231 2.183488 3.284744 3.269247 3.312945 17 H 3.923498 3.368583 2.219156 3.476348 4.949901 18 H 3.476187 2.219760 3.370377 3.923706 4.246700 19 O 2.945591 2.479847 3.485632 3.430024 3.445736 20 O 3.434213 3.487371 2.480602 2.949217 4.236298 21 C 3.211512 3.326732 3.327682 3.211745 3.718252 22 H 2.798096 3.389678 3.387553 2.796496 3.084772 23 H 4.287303 4.315379 4.315055 4.286864 4.713271 6 7 8 9 10 6 H 0.000000 7 C 3.885116 0.000000 8 C 3.319388 1.558672 0.000000 9 H 2.457912 3.513793 2.200046 0.000000 10 H 4.319119 2.200129 3.514265 4.816930 0.000000 11 C 3.293655 2.928388 2.482749 2.216650 3.516139 12 H 4.228280 3.322933 2.721268 2.559565 4.216773 13 H 3.312884 3.942273 3.455337 2.529078 4.186536 14 C 3.860050 2.482713 2.928105 3.516175 2.216584 15 H 4.897174 2.721024 3.321604 4.216190 2.559728 16 H 4.127186 3.455204 3.942334 4.187094 2.528629 17 H 4.247538 2.251331 1.106040 2.537588 4.280009 18 H 4.949748 1.105814 2.251698 4.281691 2.537539 19 O 4.231089 1.444562 2.383136 4.330983 2.768182 20 O 3.449761 2.382522 1.443269 2.768051 4.333019 21 C 3.718450 2.346022 2.347616 3.880783 3.879468 22 H 3.081679 2.890524 2.890024 3.919605 3.923117 23 H 4.712285 3.178060 3.178390 4.753235 4.754009 11 12 13 14 15 11 C 0.000000 12 H 1.102765 0.000000 13 H 1.104511 1.764854 0.000000 14 C 1.546621 2.195671 2.189732 0.000000 15 H 2.195583 2.330722 2.916013 1.102713 0.000000 16 H 2.189757 2.915766 2.311497 1.104535 1.764992 17 H 2.794015 2.573076 3.788615 3.408556 3.515840 18 H 3.412570 3.521566 4.481597 2.797206 2.576639 19 O 4.234316 4.696993 5.177526 3.790178 4.084785 20 O 3.789992 4.083500 4.635333 4.234436 4.695108 21 C 4.521492 5.006641 5.364964 4.520962 5.005302 22 H 4.654056 5.332721 5.328029 4.654962 5.333372 23 H 5.515757 5.891534 6.396597 5.515759 5.890882 16 17 18 19 20 16 H 0.000000 17 H 4.477818 0.000000 18 H 3.791317 2.467645 0.000000 19 O 4.634911 3.126778 2.019431 0.000000 20 O 5.178672 2.019243 3.123349 2.305162 0.000000 21 C 5.364568 3.135009 3.130447 1.437057 1.442942 22 H 5.329545 3.850889 3.849417 2.083614 2.086438 23 H 6.396852 3.727944 3.724071 2.053017 2.054377 21 22 23 21 C 0.000000 22 H 1.098846 0.000000 23 H 1.098288 1.864873 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 -0.599358 0.675206 1.467922 2 6 0 -0.724775 1.302682 0.095408 3 6 0 -0.724643 -1.301982 0.103124 4 6 0 -0.599043 -0.666238 1.471839 5 1 0 -0.518320 1.316598 2.330780 6 1 0 -0.517431 -1.302390 2.338551 7 6 0 0.427395 0.776978 -0.804323 8 6 0 0.427173 -0.781689 -0.800705 9 1 0 -0.707942 -2.407977 0.151609 10 1 0 -0.708457 2.408932 0.137555 11 6 0 -2.041138 -0.774929 -0.533429 12 1 0 -2.158069 -1.170305 -1.556217 13 1 0 -2.902434 -1.155444 0.043911 14 6 0 -2.041030 0.771685 -0.538400 15 1 0 -2.157214 1.160405 -1.563765 16 1 0 -2.902526 1.156041 0.036137 17 1 0 0.401775 -1.238164 -1.807835 18 1 0 0.406403 1.229471 -1.813102 19 8 0 1.721416 1.151120 -0.282512 20 8 0 1.721440 -1.154042 -0.281811 21 6 0 2.328179 0.002408 0.331844 22 1 0 2.115831 0.001612 1.409976 23 1 0 3.388965 -0.000132 0.047303 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0271981 1.1688667 1.0612334 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 388.0056801774 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\endo rerun\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000819 -0.000027 0.000035 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114046497642 A.U. after 9 cycles NFock= 8 Conv=0.95D-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 -0.000030748 0.000114722 -0.000003763 2 6 0.000086124 0.000029649 -0.000046206 3 6 0.000065991 0.000000233 -0.000124971 4 6 0.000050715 -0.000057983 0.000000063 5 1 0.000014891 0.000009464 0.000057656 6 1 0.000024463 0.000024436 0.000067468 7 6 -0.000235747 -0.000093906 0.000122831 8 6 0.000019326 -0.000047115 0.000286861 9 1 -0.000022686 -0.000049549 -0.000020483 10 1 -0.000018614 0.000007675 -0.000041577 11 6 -0.000043928 -0.000102714 0.000021383 12 1 -0.000022370 -0.000011198 -0.000020069 13 1 0.000001727 -0.000001092 -0.000031395 14 6 -0.000116531 0.000055668 -0.000011588 15 1 0.000002989 -0.000015585 -0.000005178 16 1 0.000015441 0.000004340 -0.000040389 17 1 0.000016084 0.000002985 -0.000068308 18 1 0.000063279 -0.000001175 -0.000014985 19 8 0.001205161 -0.000608875 0.000456967 20 8 -0.000216433 -0.001242711 -0.000448726 21 6 -0.000625311 0.002134023 -0.000063794 22 1 -0.000108600 0.000003395 -0.000075017 23 1 -0.000125222 -0.000154687 0.000003222 ------------------------------------------------------------------- Cartesian Forces: Max 0.002134023 RMS 0.000363228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001280893 RMS 0.000153425 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 10 11 12 13 14 15 DE= -9.26D-06 DEPred=-5.89D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 4.5503D+00 5.1682D-02 Trust test= 1.57D+00 RLast= 1.72D-02 DXMaxT set to 2.71D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00532 0.00716 0.00851 0.01397 0.01750 Eigenvalues --- 0.01870 0.02105 0.02869 0.03339 0.03739 Eigenvalues --- 0.04102 0.04502 0.04571 0.04746 0.04969 Eigenvalues --- 0.05070 0.05203 0.05616 0.06905 0.07359 Eigenvalues --- 0.07682 0.07822 0.07966 0.08528 0.08660 Eigenvalues --- 0.09080 0.09396 0.10160 0.10173 0.10592 Eigenvalues --- 0.12460 0.12537 0.13757 0.15816 0.16045 Eigenvalues --- 0.16892 0.18415 0.22167 0.23840 0.25171 Eigenvalues --- 0.26227 0.27117 0.27373 0.28007 0.29597 Eigenvalues --- 0.30540 0.30990 0.31437 0.31450 0.31548 Eigenvalues --- 0.31575 0.31582 0.31614 0.32545 0.33542 Eigenvalues --- 0.35882 0.37239 0.37478 0.37891 0.42119 Eigenvalues --- 0.54012 0.67543 1.50587 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.88565997D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53810 -0.48964 -0.13967 0.09898 -0.00777 Iteration 1 RMS(Cart)= 0.00137674 RMS(Int)= 0.00000548 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000527 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86170 0.00000 -0.00027 0.00025 -0.00002 2.86168 R2 2.53497 -0.00008 -0.00007 0.00001 -0.00007 2.53490 R3 2.03747 -0.00001 0.00004 0.00003 0.00007 2.03754 R4 2.93570 -0.00007 -0.00003 -0.00021 -0.00024 2.93546 R5 2.09225 -0.00002 0.00002 -0.00002 0.00000 2.09225 R6 2.93741 -0.00009 0.00059 -0.00054 0.00005 2.93746 R7 2.86175 -0.00007 0.00028 -0.00050 -0.00022 2.86153 R8 2.93625 -0.00011 -0.00041 -0.00037 -0.00077 2.93548 R9 2.09227 -0.00003 0.00002 -0.00012 -0.00010 2.09218 R10 2.93738 -0.00008 0.00069 -0.00058 0.00011 2.93749 R11 2.03752 -0.00002 -0.00008 -0.00002 -0.00011 2.03742 R12 2.94546 -0.00002 0.00080 -0.00025 0.00056 2.94602 R13 2.08969 0.00006 0.00044 0.00006 0.00051 2.09019 R14 2.72983 -0.00015 -0.00043 -0.00037 -0.00080 2.72903 R15 2.09011 0.00002 0.00039 -0.00009 0.00030 2.09042 R16 2.72738 0.00018 0.00066 -0.00009 0.00057 2.72795 R17 2.08392 -0.00002 0.00006 -0.00018 -0.00012 2.08380 R18 2.08722 -0.00003 0.00031 -0.00019 0.00011 2.08734 R19 2.92269 -0.00010 -0.00014 -0.00025 -0.00039 2.92230 R20 2.08383 0.00000 0.00014 -0.00007 0.00006 2.08389 R21 2.08727 -0.00004 0.00012 -0.00021 -0.00008 2.08719 R22 2.71564 0.00128 0.00034 0.00071 0.00106 2.71670 R23 2.72676 -0.00128 -0.00084 -0.00106 -0.00189 2.72488 R24 2.07652 0.00007 0.00020 0.00017 0.00037 2.07688 R25 2.07546 -0.00001 -0.00034 0.00011 -0.00023 2.07523 A1 2.00096 0.00001 0.00015 0.00007 0.00022 2.00117 A2 2.07724 -0.00002 -0.00012 0.00005 -0.00006 2.07717 A3 2.20499 0.00001 -0.00003 -0.00012 -0.00015 2.20484 A4 1.89999 0.00005 0.00017 0.00070 0.00087 1.90086 A5 1.95874 0.00001 -0.00034 0.00024 -0.00010 1.95864 A6 1.87354 -0.00006 0.00032 -0.00074 -0.00042 1.87312 A7 1.92755 -0.00001 0.00016 -0.00003 0.00013 1.92768 A8 1.85071 0.00000 -0.00036 -0.00032 -0.00068 1.85003 A9 1.94908 0.00002 0.00005 0.00013 0.00018 1.94926 A10 1.90042 0.00006 -0.00033 0.00068 0.00035 1.90077 A11 1.95900 -0.00001 0.00003 -0.00021 -0.00018 1.95882 A12 1.87342 -0.00006 0.00020 -0.00072 -0.00052 1.87291 A13 1.92707 0.00000 0.00047 0.00015 0.00063 1.92769 A14 1.85051 -0.00001 0.00007 -0.00008 -0.00001 1.85050 A15 1.94918 0.00002 -0.00045 0.00018 -0.00027 1.94891 A16 2.00110 -0.00001 -0.00005 -0.00003 -0.00007 2.00103 A17 2.20479 0.00003 -0.00013 0.00013 0.00001 2.20480 A18 2.07729 -0.00002 0.00017 -0.00011 0.00007 2.07736 A19 1.91447 -0.00002 -0.00017 -0.00005 -0.00022 1.91425 A20 1.95605 0.00001 -0.00009 -0.00002 -0.00011 1.95593 A21 1.94713 0.00010 0.00136 0.00030 0.00165 1.94879 A22 1.99468 0.00003 -0.00105 0.00005 -0.00100 1.99369 A23 1.83205 -0.00007 -0.00030 0.00005 -0.00024 1.83181 A24 1.81373 -0.00004 0.00035 -0.00031 0.00004 1.81377 A25 1.91379 0.00002 0.00000 0.00022 0.00022 1.91401 A26 1.95460 0.00003 0.00031 0.00042 0.00073 1.95533 A27 1.94898 -0.00007 0.00068 -0.00041 0.00026 1.94924 A28 1.99391 -0.00004 -0.00030 0.00001 -0.00029 1.99361 A29 1.83247 0.00007 -0.00032 0.00014 -0.00016 1.83231 A30 1.81470 -0.00001 -0.00039 -0.00046 -0.00085 1.81385 A31 1.92629 -0.00002 -0.00003 -0.00033 -0.00036 1.92593 A32 1.90665 -0.00002 -0.00039 -0.00015 -0.00054 1.90611 A33 1.91806 0.00002 0.00009 0.00015 0.00023 1.91830 A34 1.85313 0.00001 -0.00003 0.00014 0.00012 1.85325 A35 1.93431 -0.00001 0.00026 0.00001 0.00027 1.93457 A36 1.92436 0.00001 0.00008 0.00018 0.00027 1.92463 A37 1.91809 0.00000 -0.00013 0.00009 -0.00004 1.91805 A38 1.92618 -0.00001 -0.00016 -0.00016 -0.00032 1.92586 A39 1.90656 0.00000 0.00007 -0.00018 -0.00011 1.90645 A40 1.93424 0.00001 0.00017 0.00014 0.00031 1.93454 A41 1.92437 0.00001 0.00038 0.00006 0.00044 1.92481 A42 1.85337 0.00000 -0.00034 0.00005 -0.00029 1.85308 A43 1.90246 -0.00023 0.00018 -0.00039 -0.00016 1.90230 A44 1.89991 0.00020 0.00031 0.00005 0.00039 1.90030 A45 1.85593 0.00000 -0.00022 0.00025 0.00006 1.85599 A46 1.91605 0.00007 0.00069 0.00007 0.00077 1.91682 A47 1.87434 -0.00004 0.00029 -0.00037 -0.00009 1.87425 A48 1.91285 0.00000 0.00027 0.00043 0.00069 1.91355 A49 1.86931 0.00011 0.00146 0.00063 0.00208 1.87139 A50 2.02733 -0.00014 -0.00233 -0.00093 -0.00326 2.02407 D1 -0.99032 0.00004 0.00013 0.00063 0.00075 -0.98957 D2 -3.12951 0.00002 0.00003 0.00002 0.00004 -3.12947 D3 1.00574 0.00003 -0.00004 0.00021 0.00017 1.00592 D4 2.14899 0.00004 0.00202 0.00098 0.00300 2.15199 D5 0.00980 0.00003 0.00192 0.00037 0.00229 0.01209 D6 -2.13813 0.00004 0.00185 0.00057 0.00242 -2.13571 D7 -0.00036 0.00000 -0.00013 0.00014 0.00001 -0.00034 D8 3.13882 0.00001 0.00083 0.00067 0.00150 3.14032 D9 -3.13947 0.00000 -0.00218 -0.00025 -0.00243 3.14129 D10 -0.00030 0.00001 -0.00122 0.00029 -0.00094 -0.00123 D11 0.94015 -0.00006 -0.00063 -0.00099 -0.00162 0.93853 D12 -3.10791 -0.00003 -0.00222 -0.00098 -0.00320 -3.11111 D13 -1.08223 -0.00002 -0.00097 -0.00119 -0.00216 -1.08440 D14 3.09803 -0.00003 -0.00084 -0.00024 -0.00107 3.09696 D15 -0.95003 0.00000 -0.00243 -0.00023 -0.00266 -0.95269 D16 1.07565 0.00001 -0.00117 -0.00044 -0.00162 1.07403 D17 -1.07074 0.00000 -0.00091 -0.00029 -0.00120 -1.07193 D18 1.16439 0.00002 -0.00250 -0.00029 -0.00278 1.16160 D19 -3.09312 0.00003 -0.00124 -0.00050 -0.00174 -3.09486 D20 -0.95458 -0.00002 0.00018 -0.00009 0.00009 -0.95449 D21 -3.09296 -0.00002 0.00015 -0.00021 -0.00006 -3.09302 D22 1.15878 -0.00001 0.00061 -0.00007 0.00054 1.15932 D23 1.07425 0.00001 0.00036 0.00020 0.00056 1.07481 D24 -1.06413 0.00000 0.00033 0.00008 0.00041 -1.06372 D25 -3.09557 0.00001 0.00079 0.00022 0.00101 -3.09457 D26 -3.10845 0.00000 0.00036 0.00004 0.00039 -3.10806 D27 1.03635 0.00000 0.00033 -0.00009 0.00024 1.03660 D28 -0.99509 0.00001 0.00079 0.00005 0.00084 -0.99425 D29 0.99059 -0.00004 0.00039 -0.00068 -0.00028 0.99031 D30 -2.14877 -0.00005 -0.00049 -0.00117 -0.00166 -2.15043 D31 3.12965 0.00000 0.00078 -0.00015 0.00064 3.13029 D32 -0.00971 -0.00002 -0.00010 -0.00064 -0.00074 -0.01045 D33 -1.00539 -0.00003 0.00038 -0.00055 -0.00017 -1.00557 D34 2.13843 -0.00004 -0.00050 -0.00104 -0.00155 2.13688 D35 -0.93855 0.00002 -0.00072 0.00013 -0.00060 -0.93914 D36 3.11220 0.00003 -0.00056 -0.00037 -0.00094 3.11126 D37 1.08503 0.00008 -0.00071 0.00020 -0.00051 1.08452 D38 -3.09673 -0.00001 -0.00084 -0.00017 -0.00102 -3.09774 D39 0.95402 0.00001 -0.00068 -0.00067 -0.00136 0.95266 D40 -1.07315 0.00005 -0.00083 -0.00010 -0.00093 -1.07408 D41 1.07231 -0.00002 -0.00061 -0.00043 -0.00103 1.07127 D42 -1.16013 -0.00001 -0.00045 -0.00093 -0.00137 -1.16151 D43 3.09589 0.00003 -0.00060 -0.00036 -0.00095 3.09494 D44 3.09369 0.00003 0.00009 0.00057 0.00066 3.09435 D45 -1.15823 0.00002 -0.00019 0.00046 0.00028 -1.15796 D46 0.95516 0.00004 -0.00028 0.00069 0.00041 0.95557 D47 1.06452 0.00000 0.00034 0.00017 0.00051 1.06503 D48 3.09578 -0.00001 0.00006 0.00006 0.00013 3.09591 D49 -1.07401 0.00001 -0.00003 0.00029 0.00026 -1.07375 D50 -1.03532 -0.00001 -0.00003 -0.00006 -0.00009 -1.03541 D51 0.99595 -0.00002 -0.00030 -0.00017 -0.00047 0.99547 D52 3.10934 0.00000 -0.00040 0.00005 -0.00034 3.10900 D53 -0.00111 0.00001 0.00093 0.00042 0.00135 0.00024 D54 2.20929 0.00003 0.00111 0.00117 0.00228 2.21156 D55 -2.09727 0.00004 0.00031 0.00071 0.00102 -2.09625 D56 -2.21463 -0.00001 0.00201 0.00046 0.00247 -2.21216 D57 -0.00423 0.00001 0.00219 0.00121 0.00340 -0.00083 D58 1.97239 0.00003 0.00139 0.00075 0.00214 1.97454 D59 2.09298 0.00007 0.00228 0.00077 0.00305 2.09603 D60 -1.97981 0.00009 0.00246 0.00152 0.00398 -1.97583 D61 -0.00319 0.00011 0.00166 0.00106 0.00273 -0.00046 D62 1.81942 0.00001 -0.00128 -0.00051 -0.00178 1.81764 D63 -0.25281 0.00003 -0.00161 -0.00063 -0.00224 -0.25505 D64 -2.35286 0.00004 -0.00046 -0.00057 -0.00103 -2.35389 D65 -1.81583 0.00006 -0.00120 -0.00106 -0.00225 -1.81809 D66 0.25680 0.00008 -0.00103 -0.00092 -0.00195 0.25485 D67 2.35661 0.00007 -0.00169 -0.00106 -0.00274 2.35387 D68 -0.00050 0.00000 -0.00005 -0.00019 -0.00023 -0.00073 D69 2.13311 -0.00001 -0.00021 -0.00024 -0.00045 2.13265 D70 -2.10313 0.00000 -0.00029 -0.00006 -0.00035 -2.10348 D71 -2.13428 0.00002 -0.00025 0.00013 -0.00012 -2.13440 D72 -0.00067 0.00000 -0.00042 0.00008 -0.00034 -0.00101 D73 2.04627 0.00001 -0.00049 0.00026 -0.00023 2.04604 D74 2.10222 0.00000 -0.00043 -0.00016 -0.00059 2.10163 D75 -2.04736 -0.00001 -0.00060 -0.00021 -0.00081 -2.04817 D76 -0.00041 0.00000 -0.00067 -0.00003 -0.00071 -0.00112 D77 0.41731 0.00007 0.00106 0.00016 0.00123 0.41854 D78 -1.65059 0.00002 0.00051 -0.00054 -0.00004 -1.65063 D79 2.41381 0.00017 0.00276 0.00083 0.00360 2.41741 D80 -0.41923 -0.00003 0.00013 0.00053 0.00066 -0.41857 D81 1.65078 0.00006 0.00098 0.00099 0.00197 1.65275 D82 -2.41916 -0.00003 -0.00077 0.00054 -0.00023 -2.41939 Item Value Threshold Converged? Maximum Force 0.001281 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.006308 0.001800 NO RMS Displacement 0.001377 0.001200 NO Predicted change in Energy=-3.488198D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.476314 0.301986 0.208786 2 6 0 1.035190 0.209835 0.200213 3 6 0 0.092084 2.623560 -0.063180 4 6 0 -0.962008 1.544977 0.072904 5 1 0 -1.054684 -0.601251 0.319264 6 1 0 -2.002887 1.825315 0.052916 7 6 0 1.570536 0.839910 -1.114851 8 6 0 1.005960 2.284461 -1.272668 9 1 0 -0.352064 3.630440 -0.184289 10 1 0 1.391676 -0.833385 0.302399 11 6 0 0.999956 2.544513 1.196121 12 1 0 1.818203 3.280355 1.125705 13 1 0 0.410383 2.824061 2.087375 14 6 0 1.560399 1.111704 1.352198 15 1 0 2.663084 1.120421 1.359941 16 1 0 1.249312 0.682322 2.321092 17 1 0 1.778860 3.058271 -1.438577 18 1 0 2.672015 0.772339 -1.189670 19 8 0 1.098834 0.126256 -2.278350 20 8 0 0.264984 2.262322 -2.511359 21 6 0 0.055428 0.891141 -2.905244 22 1 0 -0.925082 0.549172 -2.545319 23 1 0 0.215198 0.836502 -3.990352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514335 0.000000 3 C 2.405566 2.604783 0.000000 4 C 1.341413 2.405746 1.514256 0.000000 5 H 1.078218 2.244907 3.443943 2.162308 0.000000 6 H 2.162233 3.444037 2.244900 1.078155 2.618827 7 C 2.496192 1.553379 2.544257 2.884729 3.320454 8 C 2.884796 2.544466 1.553389 2.496056 3.886880 9 H 3.353886 3.711180 1.107132 2.187999 4.319080 10 H 2.187971 1.107172 3.711207 3.353968 2.457406 11 C 2.860617 2.538464 1.554452 2.471840 3.858271 12 H 3.869914 3.301173 2.196433 3.442311 4.895987 13 H 3.267444 3.284196 2.183210 2.752746 4.123760 14 C 2.472090 1.554439 2.538691 2.861268 3.292388 15 H 3.442501 2.196400 3.300719 3.870142 4.227169 16 H 2.753957 2.183396 3.285170 3.269321 3.311083 17 H 3.923865 3.369312 2.219438 3.476635 4.950866 18 H 3.476907 2.219770 3.369279 3.923924 4.248754 19 O 2.949206 2.480789 3.486697 3.433400 3.451740 20 O 3.433894 3.486910 2.480719 2.949323 4.237216 21 C 3.213570 3.326857 3.328655 3.214349 3.722504 22 H 2.801355 3.390540 3.390977 2.801443 3.089678 23 H 4.289132 4.315777 4.316412 4.289265 4.717258 6 7 8 9 10 6 H 0.000000 7 C 3.886394 0.000000 8 C 3.319812 1.558968 0.000000 9 H 2.457633 3.514171 2.200104 0.000000 10 H 4.319026 2.200115 3.514339 4.816973 0.000000 11 C 3.292603 2.927769 2.482455 2.216468 3.516017 12 H 4.227144 3.322229 2.720981 2.559043 4.216944 13 H 3.310648 3.941708 3.454818 2.528247 4.186405 14 C 3.859324 2.481996 2.927914 3.516012 2.216735 15 H 4.896578 2.719732 3.321397 4.216154 2.559733 16 H 4.126483 3.454523 3.942231 4.187212 2.528390 17 H 4.248099 2.251515 1.106201 2.538002 4.280875 18 H 4.950504 1.106082 2.251475 4.280723 2.538481 19 O 4.235833 1.444138 2.382829 4.332379 2.768922 20 O 3.451046 2.382846 1.443569 2.769070 4.332444 21 C 3.722909 2.345993 2.347373 3.882449 3.879242 22 H 3.088856 2.891172 2.891331 3.923905 3.922796 23 H 4.716532 3.178908 3.179261 4.755418 4.753980 11 12 13 14 15 11 C 0.000000 12 H 1.102702 0.000000 13 H 1.104571 1.764928 0.000000 14 C 1.546414 2.195634 2.189792 0.000000 15 H 2.195648 2.331096 2.916541 1.102747 0.000000 16 H 2.189862 2.915882 2.312028 1.104491 1.764793 17 H 2.795044 2.574182 3.789449 3.409585 3.516932 18 H 3.410042 3.518537 4.479237 2.794987 2.573277 19 O 4.234348 4.696108 5.178000 3.790123 4.083185 20 O 3.790149 4.083763 4.635197 4.234276 4.694868 21 C 4.521833 5.006424 5.365484 4.520995 5.004422 22 H 4.656773 5.334922 5.331083 4.656683 5.334071 23 H 5.516580 5.892036 6.397442 5.516170 5.890533 16 17 18 19 20 16 H 0.000000 17 H 4.478913 0.000000 18 H 3.789147 2.466812 0.000000 19 O 4.635378 3.124799 2.019293 0.000000 20 O 5.178599 2.018965 3.124213 2.304860 0.000000 21 C 5.365031 3.133334 3.131108 1.437617 1.441942 22 H 5.331761 3.851202 3.850545 2.084794 2.086215 23 H 6.397460 3.727312 3.726108 2.053341 2.054960 21 22 23 21 C 0.000000 22 H 1.099040 0.000000 23 H 1.098167 1.863040 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 -0.601149 0.671062 1.469764 2 6 0 -0.724323 1.302486 0.098873 3 6 0 -0.725067 -1.302297 0.099638 4 6 0 -0.601291 -0.670351 1.470146 5 1 0 -0.523264 1.310042 2.334745 6 1 0 -0.522474 -1.308785 2.335368 7 6 0 0.427791 0.778886 -0.801938 8 6 0 0.427540 -0.780082 -0.801365 9 1 0 -0.709448 -2.408372 0.145412 10 1 0 -0.707621 2.408600 0.144306 11 6 0 -2.040756 -0.772808 -0.536701 12 1 0 -2.156790 -1.165805 -1.560440 13 1 0 -2.902449 -1.154778 0.039199 14 6 0 -2.040100 0.773606 -0.537756 15 1 0 -2.154772 1.165289 -1.562200 16 1 0 -2.901993 1.157248 0.036578 17 1 0 0.404376 -1.234357 -1.809720 18 1 0 0.405616 1.232455 -1.810502 19 8 0 1.722436 1.151538 -0.281782 20 8 0 1.721619 -1.153322 -0.281805 21 6 0 2.328756 0.001589 0.332005 22 1 0 2.118058 0.000236 1.410659 23 1 0 3.389907 -0.000044 0.049293 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0271631 1.1685423 1.0610065 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 387.9914518137 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\endo rerun\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001121 0.000297 0.000083 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) = -0.114051171563 A.U. after 9 cycles NFock= 8 Conv=0.81D-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 -0.000034687 0.000037096 0.000051838 2 6 0.000051352 -0.000004711 -0.000095764 3 6 0.000034557 0.000027136 -0.000074194 4 6 0.000012979 -0.000103498 0.000012907 5 1 0.000023965 0.000007635 -0.000023249 6 1 -0.000008080 0.000025851 0.000020991 7 6 -0.000111054 0.000200105 0.000095549 8 6 0.000144143 -0.000088960 0.000073881 9 1 -0.000017810 -0.000009839 -0.000064905 10 1 -0.000009803 0.000012001 -0.000045164 11 6 -0.000084647 0.000015719 0.000058396 12 1 0.000022166 -0.000001225 0.000005335 13 1 0.000044254 -0.000017926 -0.000015849 14 6 -0.000042043 -0.000048289 0.000023292 15 1 0.000004462 0.000017720 0.000007573 16 1 -0.000008336 0.000025428 -0.000009682 17 1 -0.000033403 -0.000028872 0.000013475 18 1 -0.000032281 -0.000051906 -0.000006537 19 8 0.000870581 -0.000614696 0.000320892 20 8 -0.000135066 -0.000841706 -0.000328957 21 6 -0.000751605 0.001463617 -0.000068622 22 1 0.000016136 0.000011326 0.000091679 23 1 0.000044221 -0.000032007 -0.000042886 ------------------------------------------------------------------- Cartesian Forces: Max 0.001463617 RMS 0.000268252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000969092 RMS 0.000111989 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 10 11 12 13 14 15 16 DE= -4.67D-06 DEPred=-3.49D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-02 DXNew= 4.5503D+00 4.5665D-02 Trust test= 1.34D+00 RLast= 1.52D-02 DXMaxT set to 2.71D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00515 0.00706 0.00871 0.01411 0.01745 Eigenvalues --- 0.01801 0.02116 0.02928 0.03309 0.03707 Eigenvalues --- 0.04135 0.04544 0.04567 0.04798 0.04915 Eigenvalues --- 0.05066 0.05246 0.05819 0.06911 0.07414 Eigenvalues --- 0.07676 0.07940 0.07976 0.08501 0.08600 Eigenvalues --- 0.09152 0.09269 0.09481 0.10190 0.10527 Eigenvalues --- 0.12333 0.12587 0.13966 0.15875 0.16053 Eigenvalues --- 0.16910 0.18442 0.23023 0.23726 0.25189 Eigenvalues --- 0.26267 0.26836 0.27385 0.28059 0.29586 Eigenvalues --- 0.30650 0.31125 0.31438 0.31476 0.31561 Eigenvalues --- 0.31582 0.31589 0.31620 0.32762 0.33954 Eigenvalues --- 0.36045 0.37183 0.37391 0.37597 0.41543 Eigenvalues --- 0.53379 0.67753 1.17888 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.06123985D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.42120 -0.32746 -0.18425 0.09587 -0.00536 Iteration 1 RMS(Cart)= 0.00078808 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86168 0.00000 0.00035 -0.00026 0.00010 2.86177 R2 2.53490 -0.00005 0.00003 -0.00004 -0.00001 2.53490 R3 2.03754 -0.00002 0.00006 -0.00006 0.00000 2.03754 R4 2.93546 -0.00006 -0.00016 0.00003 -0.00013 2.93533 R5 2.09225 -0.00002 0.00002 -0.00005 -0.00004 2.09221 R6 2.93746 0.00000 0.00018 0.00015 0.00033 2.93779 R7 2.86153 0.00002 0.00021 0.00012 0.00033 2.86186 R8 2.93548 -0.00004 -0.00041 0.00009 -0.00032 2.93516 R9 2.09218 0.00001 -0.00003 0.00005 0.00002 2.09219 R10 2.93749 0.00002 0.00018 0.00017 0.00035 2.93784 R11 2.03742 0.00001 0.00000 0.00002 0.00002 2.03744 R12 2.94602 -0.00010 0.00016 -0.00013 0.00003 2.94606 R13 2.09019 -0.00003 0.00028 -0.00007 0.00021 2.09040 R14 2.72903 -0.00005 -0.00018 0.00016 -0.00002 2.72900 R15 2.09042 -0.00005 0.00015 -0.00010 0.00005 2.09047 R16 2.72795 0.00009 0.00028 0.00042 0.00070 2.72865 R17 2.08380 0.00002 0.00000 0.00004 0.00004 2.08384 R18 2.08734 -0.00004 0.00003 -0.00009 -0.00006 2.08728 R19 2.92230 -0.00001 0.00003 -0.00006 -0.00004 2.92226 R20 2.08389 0.00000 0.00009 -0.00002 0.00007 2.08396 R21 2.08719 -0.00002 -0.00003 -0.00002 -0.00005 2.08713 R22 2.71670 0.00097 0.00038 0.00056 0.00094 2.71764 R23 2.72488 -0.00089 -0.00048 -0.00074 -0.00122 2.72366 R24 2.07688 0.00001 0.00016 0.00003 0.00020 2.07708 R25 2.07523 0.00005 -0.00010 0.00017 0.00006 2.07530 A1 2.00117 0.00000 0.00006 -0.00008 -0.00002 2.00115 A2 2.07717 -0.00002 -0.00007 0.00004 -0.00003 2.07715 A3 2.20484 0.00001 0.00002 0.00003 0.00005 2.20489 A4 1.90086 0.00000 0.00064 0.00001 0.00064 1.90150 A5 1.95864 0.00000 -0.00004 -0.00014 -0.00019 1.95845 A6 1.87312 -0.00002 -0.00052 -0.00011 -0.00063 1.87250 A7 1.92768 -0.00001 -0.00016 -0.00009 -0.00025 1.92743 A8 1.85003 0.00003 -0.00029 0.00027 -0.00002 1.85001 A9 1.94926 0.00001 0.00038 0.00009 0.00046 1.94972 A10 1.90077 -0.00001 0.00042 -0.00004 0.00039 1.90115 A11 1.95882 0.00001 -0.00018 -0.00001 -0.00019 1.95863 A12 1.87291 -0.00002 -0.00053 -0.00005 -0.00058 1.87232 A13 1.92769 -0.00001 0.00003 -0.00020 -0.00017 1.92753 A14 1.85050 0.00002 0.00000 0.00014 0.00013 1.85063 A15 1.94891 0.00002 0.00026 0.00017 0.00043 1.94934 A16 2.00103 -0.00001 -0.00002 0.00003 0.00001 2.00104 A17 2.20480 0.00003 0.00010 -0.00003 0.00006 2.20486 A18 2.07736 -0.00002 -0.00007 0.00000 -0.00007 2.07729 A19 1.91425 0.00001 -0.00002 0.00002 0.00000 1.91425 A20 1.95593 0.00001 -0.00006 -0.00013 -0.00019 1.95574 A21 1.94879 -0.00003 0.00076 -0.00007 0.00069 1.94948 A22 1.99369 0.00002 -0.00027 0.00029 0.00003 1.99372 A23 1.83181 0.00000 -0.00017 0.00001 -0.00016 1.83164 A24 1.81377 -0.00002 -0.00021 -0.00012 -0.00033 1.81343 A25 1.91401 0.00001 0.00016 -0.00007 0.00010 1.91410 A26 1.95533 0.00003 0.00037 0.00007 0.00044 1.95577 A27 1.94924 -0.00013 -0.00007 -0.00029 -0.00036 1.94888 A28 1.99361 -0.00003 -0.00004 0.00009 0.00005 1.99366 A29 1.83231 0.00008 -0.00004 -0.00005 -0.00009 1.83222 A30 1.81385 0.00003 -0.00044 0.00023 -0.00021 1.81364 A31 1.92593 0.00002 -0.00017 0.00019 0.00002 1.92595 A32 1.90611 0.00002 -0.00014 0.00022 0.00007 1.90618 A33 1.91830 -0.00001 0.00007 -0.00012 -0.00004 1.91825 A34 1.85325 0.00000 0.00000 -0.00001 0.00000 1.85325 A35 1.93457 -0.00002 0.00008 -0.00012 -0.00004 1.93453 A36 1.92463 0.00001 0.00015 -0.00016 -0.00001 1.92462 A37 1.91805 0.00000 0.00000 0.00002 0.00002 1.91808 A38 1.92586 0.00001 -0.00013 0.00016 0.00003 1.92589 A39 1.90645 0.00001 -0.00001 0.00012 0.00011 1.90656 A40 1.93454 -0.00002 0.00010 -0.00016 -0.00005 1.93449 A41 1.92481 0.00000 0.00019 -0.00018 0.00001 1.92481 A42 1.85308 0.00000 -0.00016 0.00004 -0.00012 1.85296 A43 1.90230 -0.00026 -0.00033 -0.00022 -0.00055 1.90175 A44 1.90030 0.00010 -0.00014 0.00007 -0.00007 1.90023 A45 1.85599 0.00005 -0.00018 0.00004 -0.00013 1.85586 A46 1.91682 -0.00003 0.00063 -0.00026 0.00037 1.91719 A47 1.87425 -0.00006 -0.00015 -0.00029 -0.00044 1.87380 A48 1.91355 -0.00001 0.00012 0.00027 0.00039 1.91394 A49 1.87139 0.00000 0.00091 0.00012 0.00103 1.87242 A50 2.02407 0.00006 -0.00126 0.00011 -0.00115 2.02292 D1 -0.98957 0.00001 0.00053 -0.00011 0.00042 -0.98915 D2 -3.12947 0.00003 0.00031 0.00010 0.00041 -3.12906 D3 1.00592 0.00003 0.00023 0.00016 0.00039 1.00630 D4 2.15199 -0.00001 0.00211 -0.00052 0.00159 2.15358 D5 0.01209 0.00001 0.00190 -0.00031 0.00159 0.01367 D6 -2.13571 0.00001 0.00181 -0.00025 0.00156 -2.13415 D7 -0.00034 0.00000 0.00016 0.00003 0.00018 -0.00016 D8 3.14032 -0.00001 0.00150 0.00002 0.00152 -3.14134 D9 3.14129 0.00003 -0.00156 0.00047 -0.00109 3.14020 D10 -0.00123 0.00001 -0.00022 0.00047 0.00025 -0.00098 D11 0.93853 -0.00001 -0.00098 0.00020 -0.00078 0.93775 D12 -3.11111 0.00003 -0.00140 0.00051 -0.00090 -3.11201 D13 -1.08440 -0.00001 -0.00121 0.00022 -0.00099 -1.08539 D14 3.09696 -0.00002 -0.00072 -0.00003 -0.00075 3.09621 D15 -0.95269 0.00002 -0.00114 0.00027 -0.00086 -0.95355 D16 1.07403 -0.00002 -0.00094 -0.00001 -0.00095 1.07307 D17 -1.07193 0.00000 -0.00053 0.00019 -0.00035 -1.07228 D18 1.16160 0.00004 -0.00095 0.00049 -0.00046 1.16114 D19 -3.09486 0.00001 -0.00076 0.00021 -0.00056 -3.09542 D20 -0.95449 -0.00003 -0.00029 -0.00040 -0.00069 -0.95517 D21 -3.09302 0.00000 -0.00033 -0.00033 -0.00066 -3.09368 D22 1.15932 -0.00002 -0.00006 -0.00053 -0.00060 1.15873 D23 1.07481 -0.00002 0.00005 -0.00031 -0.00026 1.07455 D24 -1.06372 0.00000 0.00001 -0.00024 -0.00023 -1.06395 D25 -3.09457 -0.00002 0.00028 -0.00045 -0.00017 -3.09473 D26 -3.10806 -0.00002 -0.00012 -0.00020 -0.00032 -3.10838 D27 1.03660 0.00001 -0.00016 -0.00013 -0.00029 1.03630 D28 -0.99425 -0.00001 0.00011 -0.00034 -0.00023 -0.99448 D29 0.99031 -0.00002 -0.00050 0.00001 -0.00049 0.98982 D30 -2.15043 0.00000 -0.00174 0.00001 -0.00172 -2.15215 D31 3.13029 -0.00004 -0.00028 -0.00028 -0.00056 3.12973 D32 -0.01045 -0.00002 -0.00152 -0.00028 -0.00179 -0.01224 D33 -1.00557 -0.00003 -0.00043 -0.00011 -0.00054 -1.00611 D34 2.13688 -0.00002 -0.00167 -0.00011 -0.00177 2.13511 D35 -0.93914 0.00000 -0.00011 0.00010 -0.00001 -0.93916 D36 3.11126 0.00001 -0.00047 -0.00002 -0.00049 3.11077 D37 1.08452 0.00004 -0.00010 -0.00017 -0.00028 1.08425 D38 -3.09774 0.00001 -0.00019 0.00027 0.00008 -3.09767 D39 0.95266 0.00002 -0.00055 0.00015 -0.00040 0.95226 D40 -1.07408 0.00004 -0.00019 0.00000 -0.00019 -1.07426 D41 1.07127 -0.00002 -0.00052 0.00009 -0.00044 1.07084 D42 -1.16151 -0.00001 -0.00088 -0.00003 -0.00091 -1.16242 D43 3.09494 0.00002 -0.00052 -0.00018 -0.00070 3.09424 D44 3.09435 0.00000 0.00035 -0.00027 0.00008 3.09442 D45 -1.15796 0.00001 0.00017 -0.00004 0.00013 -1.15783 D46 0.95557 0.00002 0.00031 -0.00018 0.00014 0.95570 D47 1.06503 0.00000 0.00012 -0.00027 -0.00016 1.06487 D48 3.09591 0.00002 -0.00006 -0.00004 -0.00010 3.09581 D49 -1.07375 0.00003 0.00008 -0.00018 -0.00009 -1.07385 D50 -1.03541 -0.00001 -0.00007 -0.00021 -0.00028 -1.03569 D51 0.99547 0.00001 -0.00024 0.00002 -0.00023 0.99525 D52 3.10900 0.00002 -0.00010 -0.00012 -0.00022 3.10878 D53 0.00024 0.00001 0.00070 -0.00008 0.00062 0.00086 D54 2.21156 0.00003 0.00130 0.00003 0.00133 2.21289 D55 -2.09625 0.00010 0.00073 0.00032 0.00105 -2.09520 D56 -2.21216 -0.00003 0.00101 -0.00015 0.00086 -2.21130 D57 -0.00083 0.00000 0.00161 -0.00004 0.00157 0.00074 D58 1.97454 0.00007 0.00104 0.00025 0.00129 1.97583 D59 2.09603 -0.00001 0.00150 -0.00015 0.00134 2.09737 D60 -1.97583 0.00001 0.00209 -0.00004 0.00205 -1.97378 D61 -0.00046 0.00008 0.00152 0.00025 0.00177 0.00131 D62 1.81764 0.00001 -0.00197 -0.00030 -0.00228 1.81536 D63 -0.25505 0.00001 -0.00224 -0.00030 -0.00254 -0.25759 D64 -2.35389 0.00000 -0.00177 -0.00058 -0.00235 -2.35624 D65 -1.81809 0.00007 -0.00032 0.00030 -0.00003 -1.81811 D66 0.25485 0.00007 -0.00019 0.00004 -0.00015 0.25469 D67 2.35387 0.00008 -0.00045 0.00022 -0.00023 2.35364 D68 -0.00073 0.00000 0.00006 0.00028 0.00034 -0.00039 D69 2.13265 0.00000 -0.00003 0.00040 0.00037 2.13302 D70 -2.10348 -0.00001 -0.00005 0.00024 0.00019 -2.10329 D71 -2.13440 0.00001 0.00018 0.00019 0.00037 -2.13402 D72 -0.00101 0.00000 0.00008 0.00031 0.00039 -0.00062 D73 2.04604 -0.00001 0.00007 0.00015 0.00022 2.04626 D74 2.10163 0.00002 0.00003 0.00037 0.00040 2.10203 D75 -2.04817 0.00002 -0.00007 0.00049 0.00042 -2.04774 D76 -0.00112 0.00001 -0.00008 0.00033 0.00025 -0.00087 D77 0.41854 0.00006 0.00224 0.00037 0.00261 0.42115 D78 -1.65063 0.00007 0.00186 0.00016 0.00203 -1.64860 D79 2.41741 0.00005 0.00313 0.00040 0.00353 2.42094 D80 -0.41857 -0.00005 -0.00118 -0.00023 -0.00141 -0.41998 D81 1.65275 -0.00006 -0.00046 -0.00038 -0.00084 1.65191 D82 -2.41939 0.00000 -0.00134 0.00002 -0.00132 -2.42071 Item Value Threshold Converged? Maximum Force 0.000969 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.004189 0.001800 NO RMS Displacement 0.000788 0.001200 YES Predicted change in Energy=-1.524471D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.476433 0.302092 0.208585 2 6 0 1.035110 0.209784 0.199579 3 6 0 0.092284 2.623723 -0.063610 4 6 0 -0.962010 1.545152 0.072945 5 1 0 -1.054826 -0.600985 0.320248 6 1 0 -2.002837 1.825836 0.054578 7 6 0 1.571096 0.840237 -1.114961 8 6 0 1.006228 2.284686 -1.272844 9 1 0 -0.351985 3.630519 -0.185060 10 1 0 1.391311 -0.833571 0.301159 11 6 0 0.999848 2.544350 1.196123 12 1 0 1.818357 3.279960 1.126009 13 1 0 0.410147 2.823966 2.087234 14 6 0 1.559850 1.111393 1.352215 15 1 0 2.662567 1.119912 1.360664 16 1 0 1.248203 0.681923 2.320859 17 1 0 1.778907 3.058606 -1.439436 18 1 0 2.672766 0.772972 -1.188858 19 8 0 1.101051 0.127163 -2.279470 20 8 0 0.264676 2.262082 -2.511615 21 6 0 0.055598 0.891347 -2.904945 22 1 0 -0.924327 0.548407 -2.544033 23 1 0 0.213485 0.835673 -3.990310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514385 0.000000 3 C 2.405722 2.604859 0.000000 4 C 1.341410 2.405770 1.514430 0.000000 5 H 1.078219 2.244936 3.444118 2.162332 0.000000 6 H 2.162273 3.444093 2.245022 1.078167 2.618925 7 C 2.496748 1.553308 2.544218 2.885247 3.321508 8 C 2.885064 2.544422 1.553218 2.496401 3.887542 9 H 3.353933 3.711254 1.107142 2.188025 4.319138 10 H 2.187869 1.107152 3.711254 3.353882 2.457244 11 C 2.860482 2.538611 1.554638 2.471601 3.857717 12 H 3.869809 3.301171 2.196627 3.442229 4.895525 13 H 3.267291 3.284474 2.183406 2.752369 4.122944 14 C 2.471701 1.554613 2.538790 2.860849 3.291462 15 H 3.442301 2.196604 3.300963 3.869962 4.226460 16 H 2.753242 2.183610 3.285183 3.268535 3.309417 17 H 3.924398 3.369776 2.219621 3.477135 4.951681 18 H 3.477359 2.219652 3.369028 3.924283 4.249718 19 O 2.951182 2.481302 3.487185 3.435225 3.454930 20 O 3.433700 3.486556 2.480571 2.949355 4.237652 21 C 3.213152 3.325965 3.328011 3.214158 3.723167 22 H 2.799676 3.388431 3.390123 2.800624 3.089052 23 H 4.288521 4.315318 4.316340 4.288961 4.717363 6 7 8 9 10 6 H 0.000000 7 C 3.887445 0.000000 8 C 3.320703 1.558985 0.000000 9 H 2.457564 3.514061 2.199837 0.000000 10 H 4.318969 2.199852 3.514157 4.817010 0.000000 11 C 3.291733 2.927701 2.482592 2.216953 3.516327 12 H 4.226579 3.321946 2.721143 2.559723 4.217094 13 H 3.309145 3.941704 3.454889 2.528773 4.186922 14 C 3.858372 2.482057 2.928148 3.516294 2.217207 15 H 4.895936 2.719971 3.321976 4.216626 2.560222 16 H 4.124782 3.454588 3.942347 4.187415 2.529109 17 H 4.248929 2.251583 1.106227 2.537961 4.281231 18 H 4.951355 1.106192 2.251595 4.280456 2.538357 19 O 4.238797 1.444126 2.382686 4.332594 2.768918 20 O 3.452141 2.383069 1.443940 2.768709 4.331752 21 C 3.724138 2.345931 2.347092 3.881618 3.877960 22 H 3.089950 2.890423 2.890956 3.923231 3.920097 23 H 4.717376 3.179742 3.180047 4.755087 4.752931 11 12 13 14 15 11 C 0.000000 12 H 1.102722 0.000000 13 H 1.104541 1.764920 0.000000 14 C 1.546394 2.195604 2.189744 0.000000 15 H 2.195617 2.331000 2.916350 1.102782 0.000000 16 H 2.189828 2.915911 2.311983 1.104463 1.764719 17 H 2.795990 2.575279 3.790245 3.410709 3.518515 18 H 3.409482 3.517614 4.478705 2.794667 2.573040 19 O 4.234712 4.695950 5.178629 3.790560 4.083437 20 O 3.790445 4.084398 4.635330 4.234471 4.695634 21 C 4.521370 5.006134 5.364938 4.520465 5.004393 22 H 4.655642 5.334126 5.329879 4.654979 5.332830 23 H 5.516977 5.892951 6.397540 5.516456 5.891665 16 17 18 19 20 16 H 0.000000 17 H 4.479965 0.000000 18 H 3.788903 2.466960 0.000000 19 O 4.635994 3.123861 2.019107 0.000000 20 O 5.178516 2.019137 3.125065 2.304625 0.000000 21 C 5.364251 3.132814 3.131858 1.438113 1.441297 22 H 5.329623 3.850806 3.850454 2.085568 2.086016 23 H 6.397275 3.728128 3.728287 2.053468 2.055190 21 22 23 21 C 0.000000 22 H 1.099144 0.000000 23 H 1.098201 1.862486 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 -0.601705 0.669425 1.470490 2 6 0 -0.723820 1.302413 0.100170 3 6 0 -0.724945 -1.302445 0.097887 4 6 0 -0.602169 -0.671985 1.469362 5 1 0 -0.525346 1.307454 2.336310 6 1 0 -0.525402 -1.311470 2.334005 7 6 0 0.428020 0.779642 -0.801352 8 6 0 0.427805 -0.779343 -0.802124 9 1 0 -0.709037 -2.408569 0.142597 10 1 0 -0.706442 2.408438 0.146999 11 6 0 -2.040686 -0.771992 -0.537994 12 1 0 -2.156592 -1.163563 -1.562315 13 1 0 -2.902498 -1.154651 0.037212 14 6 0 -2.039909 0.774402 -0.536959 15 1 0 -2.154798 1.167436 -1.560899 16 1 0 -2.901716 1.157332 0.037927 17 1 0 0.405726 -1.232807 -1.810896 18 1 0 0.405326 1.234153 -1.809601 19 8 0 1.723213 1.151647 -0.282134 20 8 0 1.721846 -1.152978 -0.281723 21 6 0 2.328118 0.001074 0.333042 22 1 0 2.116074 -0.000192 1.411537 23 1 0 3.389973 -0.000061 0.052848 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270172 1.1684363 1.0609855 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 387.9838737455 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\endo rerun\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000466 0.000142 0.000040 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) = -0.114053528573 A.U. after 9 cycles NFock= 8 Conv=0.53D-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 -0.000002814 0.000062878 0.000052018 2 6 0.000011460 0.000029043 -0.000045650 3 6 -0.000006533 -0.000035989 0.000037509 4 6 0.000069459 -0.000048415 0.000029050 5 1 0.000022928 0.000008298 -0.000056724 6 1 0.000003310 0.000018236 -0.000022986 7 6 -0.000061073 0.000225648 0.000025920 8 6 0.000087676 -0.000112159 -0.000041050 9 1 0.000001428 -0.000011031 -0.000026099 10 1 0.000010459 0.000018312 -0.000006485 11 6 -0.000104474 0.000049855 -0.000034270 12 1 0.000006768 -0.000006444 -0.000003084 13 1 0.000032057 -0.000011158 -0.000018558 14 6 0.000004879 -0.000099375 -0.000038370 15 1 -0.000013671 0.000011089 -0.000004120 16 1 -0.000019296 0.000011374 -0.000011838 17 1 -0.000060288 -0.000043460 0.000033534 18 1 -0.000070748 -0.000036642 0.000001931 19 8 0.000618864 -0.000484568 0.000309644 20 8 -0.000000864 -0.000585162 -0.000164663 21 6 -0.000704468 0.001004773 -0.000132862 22 1 0.000083021 0.000004933 0.000138822 23 1 0.000091920 0.000029964 -0.000021670 ------------------------------------------------------------------- Cartesian Forces: Max 0.001004773 RMS 0.000201010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000709177 RMS 0.000084999 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 10 11 12 13 14 15 16 17 DE= -2.36D-06 DEPred=-1.52D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-02 DXNew= 4.5503D+00 3.0580D-02 Trust test= 1.55D+00 RLast= 1.02D-02 DXMaxT set to 2.71D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00501 0.00723 0.00863 0.01408 0.01734 Eigenvalues --- 0.01863 0.02134 0.02939 0.03323 0.03688 Eigenvalues --- 0.04127 0.04452 0.04570 0.04826 0.04948 Eigenvalues --- 0.05064 0.05239 0.05839 0.06918 0.07462 Eigenvalues --- 0.07675 0.07891 0.07967 0.08361 0.08660 Eigenvalues --- 0.08800 0.09301 0.09449 0.10152 0.10533 Eigenvalues --- 0.12347 0.12625 0.14114 0.15900 0.16066 Eigenvalues --- 0.16907 0.18445 0.22841 0.24219 0.25245 Eigenvalues --- 0.26231 0.26838 0.27360 0.27987 0.29726 Eigenvalues --- 0.30792 0.31234 0.31450 0.31482 0.31560 Eigenvalues --- 0.31569 0.31584 0.31595 0.32826 0.34398 Eigenvalues --- 0.36082 0.37057 0.37411 0.37809 0.42064 Eigenvalues --- 0.53240 0.67131 0.73598 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.49891561D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.18549 -1.24484 -0.20548 0.31147 -0.04664 Iteration 1 RMS(Cart)= 0.00090820 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86177 -0.00004 -0.00014 0.00028 0.00014 2.86191 R2 2.53490 -0.00007 -0.00009 0.00004 -0.00005 2.53485 R3 2.03754 -0.00003 -0.00007 0.00001 -0.00006 2.03748 R4 2.93533 -0.00009 -0.00019 -0.00005 -0.00023 2.93509 R5 2.09221 -0.00001 -0.00009 0.00006 -0.00003 2.09218 R6 2.93779 -0.00009 0.00008 -0.00008 0.00000 2.93779 R7 2.86186 -0.00006 0.00008 -0.00004 0.00004 2.86190 R8 2.93516 -0.00004 -0.00018 0.00001 -0.00017 2.93499 R9 2.09219 -0.00001 0.00000 -0.00002 -0.00002 2.09217 R10 2.93784 -0.00008 0.00009 -0.00016 -0.00007 2.93777 R11 2.03744 0.00000 0.00001 -0.00001 0.00000 2.03744 R12 2.94606 -0.00014 -0.00031 -0.00009 -0.00040 2.94566 R13 2.09040 -0.00007 0.00004 -0.00002 0.00002 2.09042 R14 2.72900 -0.00008 0.00012 -0.00013 -0.00001 2.72899 R15 2.09047 -0.00008 -0.00009 -0.00009 -0.00018 2.09028 R16 2.72865 -0.00004 0.00062 -0.00024 0.00039 2.72904 R17 2.08384 0.00000 0.00001 0.00002 0.00002 2.08386 R18 2.08728 -0.00003 -0.00018 0.00005 -0.00014 2.08714 R19 2.92226 0.00002 -0.00010 0.00036 0.00025 2.92251 R20 2.08396 -0.00001 -0.00001 0.00000 -0.00001 2.08395 R21 2.08713 -0.00001 -0.00011 0.00006 -0.00005 2.08708 R22 2.71764 0.00071 0.00091 0.00057 0.00149 2.71913 R23 2.72366 -0.00062 -0.00104 -0.00040 -0.00144 2.72221 R24 2.07708 -0.00003 0.00013 -0.00006 0.00007 2.07715 R25 2.07530 0.00003 0.00018 -0.00004 0.00014 2.07544 A1 2.00115 0.00000 -0.00006 0.00003 -0.00003 2.00112 A2 2.07715 -0.00001 -0.00003 -0.00001 -0.00004 2.07711 A3 2.20489 0.00001 0.00009 -0.00002 0.00007 2.20495 A4 1.90150 -0.00002 0.00059 -0.00017 0.00042 1.90192 A5 1.95845 0.00001 -0.00015 0.00021 0.00006 1.95852 A6 1.87250 0.00000 -0.00074 0.00019 -0.00055 1.87195 A7 1.92743 -0.00001 -0.00026 0.00002 -0.00024 1.92719 A8 1.85001 0.00002 0.00017 -0.00010 0.00007 1.85008 A9 1.94972 -0.00001 0.00041 -0.00018 0.00024 1.94995 A10 1.90115 -0.00003 0.00045 -0.00011 0.00035 1.90150 A11 1.95863 0.00001 -0.00021 0.00008 -0.00013 1.95850 A12 1.87232 0.00001 -0.00064 0.00025 -0.00039 1.87193 A13 1.92753 0.00000 -0.00030 0.00005 -0.00024 1.92728 A14 1.85063 0.00002 0.00016 -0.00017 -0.00001 1.85062 A15 1.94934 0.00000 0.00055 -0.00011 0.00044 1.94979 A16 2.00104 0.00000 0.00004 -0.00001 0.00003 2.00106 A17 2.20486 0.00002 0.00010 0.00005 0.00015 2.20501 A18 2.07729 -0.00002 -0.00014 -0.00004 -0.00018 2.07711 A19 1.91425 0.00002 0.00006 -0.00001 0.00004 1.91429 A20 1.95574 0.00001 -0.00020 -0.00001 -0.00021 1.95553 A21 1.94948 -0.00006 0.00034 -0.00006 0.00028 1.94976 A22 1.99372 0.00001 0.00035 0.00000 0.00035 1.99407 A23 1.83164 0.00003 -0.00008 -0.00001 -0.00009 1.83155 A24 1.81343 -0.00001 -0.00047 0.00010 -0.00037 1.81306 A25 1.91410 0.00001 0.00004 0.00012 0.00015 1.91426 A26 1.95577 0.00002 0.00034 -0.00008 0.00026 1.95603 A27 1.94888 -0.00011 -0.00052 0.00005 -0.00047 1.94841 A28 1.99366 -0.00003 0.00011 0.00011 0.00023 1.99389 A29 1.83222 0.00008 0.00000 0.00000 -0.00001 1.83222 A30 1.81364 0.00003 -0.00003 -0.00021 -0.00024 1.81340 A31 1.92595 0.00001 0.00008 -0.00016 -0.00008 1.92587 A32 1.90618 0.00001 0.00024 -0.00007 0.00018 1.90636 A33 1.91825 -0.00001 -0.00010 0.00001 -0.00009 1.91816 A34 1.85325 0.00000 0.00003 -0.00003 0.00000 1.85325 A35 1.93453 -0.00001 -0.00014 0.00007 -0.00008 1.93446 A36 1.92462 0.00001 -0.00009 0.00017 0.00008 1.92470 A37 1.91808 -0.00001 0.00006 -0.00004 0.00001 1.91809 A38 1.92589 0.00000 0.00012 -0.00009 0.00003 1.92592 A39 1.90656 0.00001 0.00011 -0.00015 -0.00004 1.90653 A40 1.93449 -0.00001 -0.00014 0.00012 -0.00002 1.93447 A41 1.92481 0.00000 -0.00016 0.00012 -0.00004 1.92477 A42 1.85296 0.00001 0.00002 0.00004 0.00006 1.85302 A43 1.90175 -0.00022 -0.00059 -0.00020 -0.00080 1.90096 A44 1.90023 0.00007 -0.00015 0.00006 -0.00010 1.90013 A45 1.85586 0.00002 -0.00015 -0.00021 -0.00036 1.85550 A46 1.91719 -0.00007 0.00012 -0.00030 -0.00018 1.91701 A47 1.87380 -0.00005 -0.00053 -0.00015 -0.00068 1.87312 A48 1.91394 0.00000 0.00033 0.00019 0.00052 1.91446 A49 1.87242 -0.00004 0.00061 0.00008 0.00069 1.87311 A50 2.02292 0.00012 -0.00038 0.00036 -0.00003 2.02289 D1 -0.98915 -0.00001 0.00036 -0.00016 0.00020 -0.98895 D2 -3.12906 0.00001 0.00037 -0.00021 0.00016 -3.12890 D3 1.00630 0.00001 0.00046 -0.00026 0.00020 1.00651 D4 2.15358 -0.00003 0.00079 -0.00047 0.00032 2.15390 D5 0.01367 -0.00001 0.00081 -0.00053 0.00028 0.01396 D6 -2.13415 -0.00002 0.00090 -0.00057 0.00032 -2.13383 D7 -0.00016 0.00000 0.00019 0.00015 0.00034 0.00018 D8 -3.14134 -0.00002 0.00119 -0.00041 0.00079 -3.14055 D9 3.14020 0.00003 -0.00028 0.00049 0.00021 3.14041 D10 -0.00098 0.00001 0.00072 -0.00007 0.00066 -0.00033 D11 0.93775 0.00000 -0.00053 -0.00001 -0.00053 0.93722 D12 -3.11201 0.00003 -0.00017 -0.00003 -0.00020 -3.11221 D13 -1.08539 -0.00001 -0.00066 0.00005 -0.00061 -1.08600 D14 3.09621 -0.00001 -0.00049 0.00016 -0.00033 3.09589 D15 -0.95355 0.00002 -0.00013 0.00014 0.00001 -0.95354 D16 1.07307 -0.00002 -0.00062 0.00022 -0.00041 1.07267 D17 -1.07228 0.00000 -0.00003 -0.00010 -0.00013 -1.07241 D18 1.16114 0.00003 0.00032 -0.00012 0.00020 1.16135 D19 -3.09542 -0.00001 -0.00017 -0.00004 -0.00021 -3.09563 D20 -0.95517 0.00000 -0.00083 0.00016 -0.00067 -0.95584 D21 -3.09368 0.00001 -0.00077 0.00010 -0.00067 -3.09435 D22 1.15873 0.00000 -0.00092 0.00019 -0.00074 1.15799 D23 1.07455 -0.00002 -0.00042 0.00001 -0.00041 1.07414 D24 -1.06395 0.00000 -0.00036 -0.00006 -0.00041 -1.06437 D25 -3.09473 -0.00002 -0.00052 0.00004 -0.00048 -3.09522 D26 -3.10838 -0.00001 -0.00040 -0.00012 -0.00052 -3.10890 D27 1.03630 0.00000 -0.00034 -0.00019 -0.00052 1.03578 D28 -0.99448 -0.00001 -0.00050 -0.00010 -0.00059 -0.99507 D29 0.98982 0.00000 -0.00056 -0.00009 -0.00065 0.98917 D30 -2.15215 0.00002 -0.00148 0.00042 -0.00106 -2.15321 D31 3.12973 -0.00002 -0.00076 -0.00005 -0.00080 3.12892 D32 -0.01224 0.00000 -0.00168 0.00047 -0.00122 -0.01346 D33 -1.00611 -0.00001 -0.00064 0.00004 -0.00060 -1.00671 D34 2.13511 0.00001 -0.00157 0.00055 -0.00102 2.13409 D35 -0.93916 -0.00002 0.00023 -0.00011 0.00013 -0.93903 D36 3.11077 -0.00001 -0.00021 -0.00029 -0.00050 3.11027 D37 1.08425 0.00002 -0.00005 -0.00001 -0.00006 1.08419 D38 -3.09767 0.00000 0.00039 -0.00017 0.00022 -3.09745 D39 0.95226 0.00001 -0.00005 -0.00035 -0.00041 0.95185 D40 -1.07426 0.00003 0.00010 -0.00007 0.00003 -1.07423 D41 1.07084 -0.00001 -0.00021 0.00004 -0.00017 1.07066 D42 -1.16242 0.00000 -0.00065 -0.00014 -0.00080 -1.16322 D43 3.09424 0.00002 -0.00050 0.00014 -0.00036 3.09388 D44 3.09442 -0.00001 -0.00005 -0.00015 -0.00019 3.09423 D45 -1.15783 0.00000 0.00018 -0.00031 -0.00013 -1.15796 D46 0.95570 0.00000 0.00015 -0.00013 0.00002 0.95572 D47 1.06487 0.00001 -0.00035 -0.00005 -0.00040 1.06447 D48 3.09581 0.00002 -0.00012 -0.00022 -0.00034 3.09547 D49 -1.07385 0.00003 -0.00014 -0.00004 -0.00019 -1.07403 D50 -1.03569 0.00000 -0.00040 0.00005 -0.00035 -1.03604 D51 0.99525 0.00001 -0.00017 -0.00011 -0.00029 0.99496 D52 3.10878 0.00002 -0.00020 0.00007 -0.00013 3.10864 D53 0.00086 0.00001 0.00031 0.00004 0.00034 0.00120 D54 2.21289 0.00002 0.00088 0.00012 0.00100 2.21389 D55 -2.09520 0.00009 0.00090 -0.00008 0.00082 -2.09438 D56 -2.21130 -0.00002 0.00026 0.00006 0.00032 -2.21098 D57 0.00074 -0.00001 0.00083 0.00015 0.00098 0.00171 D58 1.97583 0.00006 0.00085 -0.00005 0.00080 1.97662 D59 2.09737 -0.00003 0.00069 -0.00005 0.00065 2.09802 D60 -1.97378 -0.00002 0.00127 0.00004 0.00131 -1.97247 D61 0.00131 0.00005 0.00129 -0.00016 0.00112 0.00244 D62 1.81536 0.00002 -0.00195 -0.00030 -0.00225 1.81311 D63 -0.25759 0.00001 -0.00215 -0.00025 -0.00240 -0.25998 D64 -2.35624 -0.00001 -0.00230 -0.00029 -0.00258 -2.35882 D65 -1.81811 0.00006 0.00047 0.00047 0.00094 -1.81717 D66 0.25469 0.00006 0.00024 0.00063 0.00087 0.25557 D67 2.35364 0.00008 0.00035 0.00067 0.00102 2.35465 D68 -0.00039 0.00001 0.00042 0.00009 0.00051 0.00013 D69 2.13302 0.00000 0.00051 0.00003 0.00055 2.13357 D70 -2.10329 0.00000 0.00036 0.00022 0.00058 -2.10271 D71 -2.13402 0.00001 0.00049 0.00024 0.00073 -2.13330 D72 -0.00062 0.00000 0.00058 0.00018 0.00076 0.00015 D73 2.04626 0.00001 0.00043 0.00037 0.00080 2.04705 D74 2.10203 0.00001 0.00060 0.00013 0.00072 2.10275 D75 -2.04774 0.00001 0.00069 0.00007 0.00076 -2.04699 D76 -0.00087 0.00001 0.00053 0.00026 0.00079 -0.00008 D77 0.42115 0.00004 0.00243 0.00061 0.00304 0.42420 D78 -1.64860 0.00007 0.00205 0.00067 0.00273 -1.64588 D79 2.42094 -0.00001 0.00282 0.00053 0.00335 2.42429 D80 -0.41998 -0.00004 -0.00157 -0.00077 -0.00234 -0.42232 D81 1.65191 -0.00011 -0.00133 -0.00115 -0.00249 1.64942 D82 -2.42071 0.00001 -0.00118 -0.00053 -0.00171 -2.42242 Item Value Threshold Converged? Maximum Force 0.000709 0.000450 NO RMS Force 0.000085 0.000300 YES Maximum Displacement 0.006307 0.001800 NO RMS Displacement 0.000909 0.001200 YES Predicted change in Energy=-1.171083D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.476325 0.302108 0.208042 2 6 0 1.035289 0.209778 0.198966 3 6 0 0.092478 2.623743 -0.064070 4 6 0 -0.961841 1.545197 0.072720 5 1 0 -1.054676 -0.600971 0.319615 6 1 0 -2.002604 1.826168 0.055111 7 6 0 1.571826 0.840618 -1.115017 8 6 0 1.006798 2.284774 -1.272923 9 1 0 -0.351914 3.630407 -0.186054 10 1 0 1.391541 -0.833585 0.300112 11 6 0 0.999576 2.544283 1.195944 12 1 0 1.818339 3.279634 1.125891 13 1 0 0.409855 2.824149 2.086872 14 6 0 1.559258 1.111073 1.352194 15 1 0 2.661966 1.119431 1.361551 16 1 0 1.246697 0.681482 2.320460 17 1 0 1.779078 3.058872 -1.439904 18 1 0 2.673541 0.773231 -1.188254 19 8 0 1.102915 0.127894 -2.280189 20 8 0 0.264931 2.261931 -2.511738 21 6 0 0.055145 0.891786 -2.903951 22 1 0 -0.923761 0.548298 -2.540696 23 1 0 0.210953 0.834926 -3.989628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514459 0.000000 3 C 2.405737 2.604862 0.000000 4 C 1.341383 2.405787 1.514450 0.000000 5 H 1.078188 2.244955 3.444118 2.162316 0.000000 6 H 2.162331 3.444156 2.244927 1.078166 2.619070 7 C 2.497079 1.553184 2.544109 2.885588 3.321876 8 C 2.885113 2.544185 1.553128 2.496652 3.887592 9 H 3.353859 3.711237 1.107130 2.187939 4.319043 10 H 2.187967 1.107137 3.711241 3.353911 2.457330 11 C 2.860347 2.538731 1.554599 2.471227 3.857529 12 H 3.869573 3.300966 2.196543 3.441924 4.895242 13 H 3.267416 3.284858 2.183448 2.752104 4.123044 14 C 2.471257 1.554610 2.538783 2.860325 3.290892 15 H 3.442016 2.196622 3.301155 3.869669 4.225972 16 H 2.752279 2.183560 3.284902 3.267412 3.308230 17 H 3.924579 3.369933 2.219656 3.477337 4.951819 18 H 3.477536 2.219398 3.368986 3.924537 4.249906 19 O 2.952227 2.481428 3.487323 3.436298 3.456215 20 O 3.433304 3.486073 2.480267 2.949254 4.237231 21 C 3.211649 3.324742 3.326558 3.212753 3.721747 22 H 2.795777 3.384999 3.387312 2.797356 3.085341 23 H 4.286804 4.314471 4.315542 4.287494 4.715209 6 7 8 9 10 6 H 0.000000 7 C 3.888066 0.000000 8 C 3.321219 1.558774 0.000000 9 H 2.457279 3.513783 2.199571 0.000000 10 H 4.319089 2.199556 3.513777 4.816972 0.000000 11 C 3.290939 2.927539 2.482479 2.217230 3.516553 12 H 4.225961 3.321331 2.720782 2.560125 4.216946 13 H 3.308169 3.941658 3.454778 2.529138 4.187509 14 C 3.857544 2.482023 2.928144 3.516508 2.217364 15 H 4.895353 2.720208 3.322357 4.217055 2.560254 16 H 4.123114 3.454495 3.942144 4.187401 2.529469 17 H 4.249205 2.251478 1.106131 2.537699 4.281244 18 H 4.951865 1.106201 2.251658 4.280331 2.537836 19 O 4.240519 1.444118 2.382426 4.332381 2.768699 20 O 3.452581 2.383052 1.444144 2.768038 4.331047 21 C 3.723365 2.345895 2.346553 3.879782 3.876710 22 H 3.087890 2.888938 2.889577 3.920554 3.916684 23 H 4.716175 3.180471 3.180553 4.753811 4.751798 11 12 13 14 15 11 C 0.000000 12 H 1.102734 0.000000 13 H 1.104467 1.764874 0.000000 14 C 1.546528 2.195676 2.189864 0.000000 15 H 2.195717 2.331034 2.916189 1.102779 0.000000 16 H 2.189893 2.916190 2.312118 1.104437 1.764735 17 H 2.796447 2.575574 3.790516 3.411459 3.519811 18 H 3.409279 3.516915 4.478503 2.794574 2.573227 19 O 4.234751 4.695389 5.178933 3.790659 4.083633 20 O 3.790295 4.084256 4.635117 4.234351 4.696111 21 C 4.520159 5.005027 5.363596 4.519427 5.004183 22 H 4.652490 5.331338 5.326576 4.651526 5.330212 23 H 5.516701 5.893117 6.396908 5.516272 5.892667 16 17 18 19 20 16 H 0.000000 17 H 4.480596 0.000000 18 H 3.788849 2.467295 0.000000 19 O 4.636065 3.123124 2.018823 0.000000 20 O 5.178013 2.019055 3.125578 2.304332 0.000000 21 C 5.362695 3.132353 3.132677 1.438899 1.440534 22 H 5.325360 3.849683 3.849711 2.086149 2.085753 23 H 6.396368 3.729081 3.730394 2.053697 2.055095 21 22 23 21 C 0.000000 22 H 1.099180 0.000000 23 H 1.098273 1.862563 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 -0.601700 0.668238 1.470928 2 6 0 -0.723365 1.302358 0.101010 3 6 0 -0.724652 -1.302501 0.096648 4 6 0 -0.602490 -0.673143 1.468707 5 1 0 -0.525495 1.305583 2.337226 6 1 0 -0.526759 -1.313483 2.332809 7 6 0 0.428068 0.780201 -0.801174 8 6 0 0.427929 -0.778572 -0.802943 9 1 0 -0.708203 -2.408637 0.140564 10 1 0 -0.705574 2.408327 0.148619 11 6 0 -2.040434 -0.771597 -0.538675 12 1 0 -2.156102 -1.162013 -1.563477 13 1 0 -2.902263 -1.154970 0.035890 14 6 0 -2.039743 0.774928 -0.536000 15 1 0 -2.155214 1.169017 -1.559466 16 1 0 -2.901231 1.157145 0.039787 17 1 0 0.406526 -1.231581 -1.811828 18 1 0 0.405019 1.235712 -1.808973 19 8 0 1.723611 1.151808 -0.282564 20 8 0 1.721932 -1.152523 -0.282109 21 6 0 2.326918 0.000346 0.334352 22 1 0 2.112247 -0.000665 1.412365 23 1 0 3.389528 -0.000258 0.056750 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269489 1.1686313 1.0612151 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 387.9967149049 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\endo rerun\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000355 0.000071 0.000016 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) = -0.114055727109 A.U. after 9 cycles NFock= 8 Conv=0.58D-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 0.000040545 0.000031212 0.000017224 2 6 -0.000056738 0.000025594 0.000018181 3 6 -0.000024085 -0.000038092 0.000095515 4 6 0.000052915 -0.000017939 0.000008166 5 1 0.000013650 -0.000002296 -0.000046631 6 1 -0.000002079 0.000002350 -0.000038746 7 6 0.000002315 0.000115124 -0.000060683 8 6 -0.000002157 -0.000031949 -0.000084531 9 1 0.000008507 0.000005935 0.000006275 10 1 0.000004526 0.000010337 0.000018671 11 6 -0.000028060 0.000023251 -0.000048482 12 1 0.000008427 -0.000009393 0.000005754 13 1 0.000015518 -0.000012197 0.000001811 14 6 0.000023539 -0.000046952 -0.000036018 15 1 -0.000017632 0.000015730 -0.000003277 16 1 -0.000017055 0.000011061 0.000001328 17 1 -0.000028237 -0.000013969 0.000041824 18 1 -0.000055080 -0.000002323 0.000008481 19 8 0.000284467 -0.000283853 0.000207432 20 8 0.000073734 -0.000277305 -0.000077761 21 6 -0.000486799 0.000442721 -0.000177928 22 1 0.000106752 -0.000007121 0.000123501 23 1 0.000083025 0.000060072 0.000019895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486799 RMS 0.000111730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000369227 RMS 0.000045704 Search for a local minimum. Step number 18 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 10 11 12 13 14 15 16 17 18 DE= -2.20D-06 DEPred=-1.17D-06 R= 1.88D+00 TightC=F SS= 1.41D+00 RLast= 9.76D-03 DXNew= 4.5503D+00 2.9288D-02 Trust test= 1.88D+00 RLast= 9.76D-03 DXMaxT set to 2.71D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00499 0.00713 0.00821 0.01394 0.01742 Eigenvalues --- 0.01977 0.02139 0.02883 0.03375 0.03761 Eigenvalues --- 0.04098 0.04459 0.04570 0.04792 0.05033 Eigenvalues --- 0.05082 0.05205 0.05745 0.06910 0.07324 Eigenvalues --- 0.07697 0.07892 0.07968 0.08457 0.08625 Eigenvalues --- 0.08885 0.09386 0.09746 0.10147 0.10778 Eigenvalues --- 0.12297 0.12684 0.14117 0.15637 0.16093 Eigenvalues --- 0.16810 0.18482 0.22298 0.24255 0.25255 Eigenvalues --- 0.26070 0.27268 0.27432 0.28058 0.29482 Eigenvalues --- 0.30783 0.31282 0.31442 0.31458 0.31537 Eigenvalues --- 0.31568 0.31584 0.31648 0.32800 0.34437 Eigenvalues --- 0.34737 0.36161 0.37352 0.37649 0.39225 Eigenvalues --- 0.43651 0.55691 0.68892 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-6.42025927D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.20608 -1.74792 0.26713 0.41511 -0.14040 Iteration 1 RMS(Cart)= 0.00091376 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86191 -0.00007 0.00017 -0.00029 -0.00012 2.86180 R2 2.53485 -0.00004 0.00000 -0.00003 -0.00003 2.53482 R3 2.03748 -0.00001 -0.00006 0.00002 -0.00004 2.03744 R4 2.93509 -0.00002 -0.00009 0.00022 0.00013 2.93522 R5 2.09218 -0.00001 0.00001 -0.00003 -0.00002 2.09217 R6 2.93779 -0.00004 -0.00005 -0.00011 -0.00017 2.93762 R7 2.86190 -0.00004 0.00004 -0.00010 -0.00007 2.86183 R8 2.93499 0.00001 0.00012 0.00012 0.00024 2.93522 R9 2.09217 0.00000 0.00001 0.00000 0.00001 2.09218 R10 2.93777 -0.00004 -0.00015 -0.00004 -0.00018 2.93758 R11 2.03744 0.00000 0.00001 0.00001 0.00002 2.03746 R12 2.94566 -0.00007 -0.00042 0.00019 -0.00023 2.94543 R13 2.09042 -0.00006 -0.00014 -0.00002 -0.00016 2.09026 R14 2.72899 -0.00004 0.00010 -0.00001 0.00009 2.72908 R15 2.09028 -0.00004 -0.00026 0.00007 -0.00019 2.09010 R16 2.72904 -0.00004 0.00002 0.00012 0.00014 2.72918 R17 2.08386 0.00000 0.00005 -0.00003 0.00002 2.08388 R18 2.08714 -0.00001 -0.00009 -0.00001 -0.00010 2.08704 R19 2.92251 -0.00001 0.00042 -0.00045 -0.00002 2.92249 R20 2.08395 -0.00002 -0.00003 -0.00005 -0.00008 2.08387 R21 2.08708 0.00000 0.00003 -0.00004 -0.00001 2.08707 R22 2.71913 0.00037 0.00111 0.00030 0.00140 2.72053 R23 2.72221 -0.00027 -0.00087 -0.00019 -0.00106 2.72115 R24 2.07715 -0.00005 -0.00007 -0.00006 -0.00013 2.07702 R25 2.07544 -0.00001 0.00014 -0.00011 0.00003 2.07546 A1 2.00112 0.00000 -0.00006 -0.00002 -0.00008 2.00104 A2 2.07711 -0.00001 0.00001 -0.00002 -0.00001 2.07710 A3 2.20495 0.00001 0.00005 0.00004 0.00009 2.20504 A4 1.90192 -0.00003 -0.00010 -0.00006 -0.00016 1.90176 A5 1.95852 0.00000 0.00017 -0.00014 0.00003 1.95855 A6 1.87195 0.00002 -0.00007 0.00008 0.00001 1.87195 A7 1.92719 0.00000 -0.00014 0.00012 -0.00002 1.92717 A8 1.85008 0.00002 0.00019 0.00007 0.00026 1.85034 A9 1.94995 -0.00001 -0.00004 -0.00007 -0.00011 1.94984 A10 1.90150 -0.00004 0.00000 -0.00008 -0.00008 1.90142 A11 1.95850 0.00001 0.00003 0.00000 0.00003 1.95852 A12 1.87193 0.00002 0.00008 0.00011 0.00019 1.87212 A13 1.92728 0.00000 -0.00025 0.00011 -0.00014 1.92714 A14 1.85062 0.00002 -0.00008 0.00001 -0.00007 1.85055 A15 1.94979 -0.00001 0.00023 -0.00015 0.00008 1.94987 A16 2.00106 0.00000 0.00003 0.00000 0.00003 2.00110 A17 2.20501 0.00001 0.00010 -0.00003 0.00007 2.20508 A18 2.07711 -0.00001 -0.00013 0.00003 -0.00010 2.07701 A19 1.91429 0.00001 0.00006 -0.00005 0.00000 1.91429 A20 1.95553 0.00001 -0.00013 0.00003 -0.00010 1.95543 A21 1.94976 -0.00004 -0.00028 0.00001 -0.00027 1.94949 A22 1.99407 -0.00001 0.00046 -0.00018 0.00028 1.99434 A23 1.83155 0.00003 0.00001 0.00010 0.00011 1.83167 A24 1.81306 0.00000 -0.00015 0.00012 -0.00003 1.81304 A25 1.91426 0.00000 0.00009 -0.00014 -0.00005 1.91421 A26 1.95603 0.00000 -0.00005 -0.00008 -0.00013 1.95590 A27 1.94841 -0.00004 -0.00034 0.00036 0.00002 1.94843 A28 1.99389 -0.00001 0.00028 0.00000 0.00028 1.99417 A29 1.83222 0.00003 0.00002 -0.00019 -0.00017 1.83204 A30 1.81340 0.00002 -0.00002 0.00008 0.00006 1.81346 A31 1.92587 0.00001 -0.00002 0.00014 0.00012 1.92599 A32 1.90636 0.00001 0.00021 0.00006 0.00027 1.90663 A33 1.91816 -0.00001 -0.00012 0.00007 -0.00005 1.91811 A34 1.85325 0.00000 -0.00004 0.00005 0.00001 1.85326 A35 1.93446 0.00000 -0.00008 -0.00011 -0.00019 1.93427 A36 1.92470 -0.00001 0.00006 -0.00021 -0.00015 1.92454 A37 1.91809 0.00000 -0.00001 0.00003 0.00002 1.91811 A38 1.92592 0.00001 0.00007 0.00011 0.00017 1.92610 A39 1.90653 0.00000 -0.00007 0.00008 0.00001 1.90654 A40 1.93447 -0.00001 -0.00003 -0.00011 -0.00015 1.93432 A41 1.92477 -0.00001 -0.00009 -0.00016 -0.00025 1.92452 A42 1.85302 0.00001 0.00013 0.00007 0.00020 1.85322 A43 1.90096 -0.00012 -0.00056 -0.00013 -0.00069 1.90026 A44 1.90013 0.00004 -0.00005 0.00006 0.00001 1.90014 A45 1.85550 0.00000 -0.00030 -0.00007 -0.00037 1.85513 A46 1.91701 -0.00008 -0.00057 -0.00031 -0.00088 1.91612 A47 1.87312 -0.00001 -0.00051 -0.00006 -0.00057 1.87255 A48 1.91446 0.00001 0.00035 0.00020 0.00054 1.91501 A49 1.87311 -0.00005 0.00000 -0.00004 -0.00004 1.87306 A50 2.02289 0.00012 0.00094 0.00026 0.00120 2.02409 D1 -0.98895 -0.00003 -0.00021 0.00005 -0.00016 -0.98911 D2 -3.12890 -0.00001 -0.00007 0.00003 -0.00005 -3.12894 D3 1.00651 -0.00001 -0.00008 0.00014 0.00006 1.00657 D4 2.15390 -0.00003 -0.00102 -0.00006 -0.00108 2.15281 D5 0.01396 -0.00002 -0.00088 -0.00009 -0.00097 0.01299 D6 -2.13383 -0.00002 -0.00089 0.00003 -0.00086 -2.13469 D7 0.00018 0.00000 0.00027 -0.00034 -0.00007 0.00011 D8 -3.14055 -0.00001 -0.00027 -0.00020 -0.00047 -3.14103 D9 3.14041 0.00001 0.00115 -0.00022 0.00093 3.14134 D10 -0.00033 0.00000 0.00061 -0.00008 0.00053 0.00020 D11 0.93722 0.00002 0.00014 0.00027 0.00041 0.93764 D12 -3.11221 0.00002 0.00070 0.00001 0.00071 -3.11150 D13 -1.08600 0.00000 0.00026 0.00018 0.00043 -1.08556 D14 3.09589 0.00000 0.00019 0.00014 0.00033 3.09622 D15 -0.95354 0.00001 0.00075 -0.00012 0.00063 -0.95291 D16 1.07267 -0.00001 0.00031 0.00005 0.00035 1.07302 D17 -1.07241 0.00000 0.00018 0.00017 0.00035 -1.07206 D18 1.16135 0.00000 0.00074 -0.00009 0.00064 1.16199 D19 -3.09563 -0.00002 0.00029 0.00008 0.00037 -3.09526 D20 -0.95584 0.00001 -0.00033 0.00005 -0.00028 -0.95612 D21 -3.09435 0.00002 -0.00033 0.00010 -0.00023 -3.09457 D22 1.15799 0.00000 -0.00049 -0.00008 -0.00057 1.15742 D23 1.07414 -0.00001 -0.00039 0.00006 -0.00034 1.07380 D24 -1.06437 0.00000 -0.00039 0.00011 -0.00028 -1.06465 D25 -3.09522 -0.00002 -0.00055 -0.00008 -0.00063 -3.09584 D26 -3.10890 0.00000 -0.00047 0.00021 -0.00026 -3.10916 D27 1.03578 0.00000 -0.00047 0.00026 -0.00020 1.03558 D28 -0.99507 -0.00001 -0.00062 0.00008 -0.00055 -0.99562 D29 0.98917 0.00002 -0.00031 0.00042 0.00011 0.98928 D30 -2.15321 0.00003 0.00019 0.00030 0.00048 -2.15273 D31 3.12892 0.00000 -0.00061 0.00051 -0.00011 3.12882 D32 -0.01346 0.00001 -0.00012 0.00038 0.00026 -0.01320 D33 -1.00671 0.00001 -0.00025 0.00040 0.00014 -1.00657 D34 2.13409 0.00002 0.00024 0.00027 0.00051 2.13460 D35 -0.93903 -0.00002 0.00014 0.00002 0.00016 -0.93887 D36 3.11027 -0.00001 -0.00026 0.00019 -0.00007 3.11020 D37 1.08419 -0.00001 0.00002 -0.00009 -0.00007 1.08411 D38 -3.09745 -0.00001 0.00027 0.00001 0.00027 -3.09718 D39 0.95185 0.00001 -0.00013 0.00017 0.00004 0.95190 D40 -1.07423 0.00000 0.00015 -0.00011 0.00004 -1.07419 D41 1.07066 -0.00001 0.00019 0.00011 0.00030 1.07097 D42 -1.16322 0.00001 -0.00021 0.00028 0.00007 -1.16315 D43 3.09388 0.00000 0.00007 0.00000 0.00007 3.09395 D44 3.09423 -0.00002 -0.00041 -0.00011 -0.00053 3.09370 D45 -1.15796 -0.00001 -0.00035 0.00006 -0.00029 -1.15824 D46 0.95572 -0.00002 -0.00022 -0.00012 -0.00034 0.95539 D47 1.06447 0.00001 -0.00042 -0.00007 -0.00049 1.06398 D48 3.09547 0.00002 -0.00035 0.00010 -0.00025 3.09522 D49 -1.07403 0.00001 -0.00022 -0.00008 -0.00030 -1.07433 D50 -1.03604 0.00000 -0.00018 -0.00013 -0.00031 -1.03635 D51 0.99496 0.00001 -0.00011 0.00004 -0.00007 0.99489 D52 3.10864 0.00000 0.00001 -0.00014 -0.00012 3.10852 D53 0.00120 0.00001 -0.00012 -0.00023 -0.00035 0.00085 D54 2.21389 0.00000 0.00010 -0.00045 -0.00035 2.21355 D55 -2.09438 0.00004 0.00022 -0.00047 -0.00025 -2.09463 D56 -2.21098 0.00000 -0.00036 -0.00007 -0.00043 -2.21141 D57 0.00171 -0.00001 -0.00014 -0.00030 -0.00043 0.00128 D58 1.97662 0.00004 -0.00002 -0.00031 -0.00033 1.97629 D59 2.09802 -0.00002 -0.00041 -0.00019 -0.00060 2.09741 D60 -1.97247 -0.00003 -0.00019 -0.00041 -0.00061 -1.97308 D61 0.00244 0.00001 -0.00007 -0.00043 -0.00050 0.00193 D62 1.81311 0.00002 -0.00095 0.00010 -0.00085 1.81226 D63 -0.25998 0.00001 -0.00088 0.00011 -0.00078 -0.26076 D64 -2.35882 0.00000 -0.00134 0.00021 -0.00113 -2.35995 D65 -1.81717 0.00005 0.00129 0.00077 0.00206 -1.81511 D66 0.25557 0.00004 0.00124 0.00067 0.00191 0.25748 D67 2.35465 0.00005 0.00155 0.00063 0.00218 2.35683 D68 0.00013 0.00000 0.00044 -0.00007 0.00036 0.00049 D69 2.13357 0.00000 0.00049 0.00000 0.00050 2.13407 D70 -2.10271 0.00000 0.00058 -0.00009 0.00050 -2.10222 D71 -2.13330 0.00000 0.00060 -0.00023 0.00037 -2.13292 D72 0.00015 0.00000 0.00066 -0.00015 0.00051 0.00065 D73 2.04705 0.00000 0.00074 -0.00024 0.00051 2.04756 D74 2.10275 0.00001 0.00066 -0.00009 0.00057 2.10333 D75 -2.04699 0.00001 0.00072 -0.00001 0.00071 -2.04628 D76 -0.00008 0.00000 0.00080 -0.00010 0.00071 0.00062 D77 0.42420 0.00001 0.00165 0.00030 0.00195 0.42615 D78 -1.64588 0.00004 0.00172 0.00027 0.00198 -1.64389 D79 2.42429 -0.00005 0.00127 0.00019 0.00146 2.42574 D80 -0.42232 -0.00003 -0.00179 -0.00064 -0.00243 -0.42475 D81 1.64942 -0.00012 -0.00245 -0.00095 -0.00340 1.64602 D82 -2.42242 0.00001 -0.00105 -0.00052 -0.00158 -2.42400 Item Value Threshold Converged? Maximum Force 0.000369 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.007122 0.001800 NO RMS Displacement 0.000914 0.001200 YES Predicted change in Energy=-5.600085D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.475963 0.301892 0.207368 2 6 0 1.035612 0.209868 0.198825 3 6 0 0.092604 2.623618 -0.064308 4 6 0 -0.961576 1.544917 0.071939 5 1 0 -1.054162 -0.601397 0.317817 6 1 0 -2.002367 1.825786 0.053549 7 6 0 1.572268 0.840757 -1.115166 8 6 0 1.007405 2.284854 -1.273015 9 1 0 -0.351871 3.630224 -0.186509 10 1 0 1.392067 -0.833404 0.300083 11 6 0 0.999406 2.544293 1.195810 12 1 0 1.818374 3.279438 1.125843 13 1 0 0.409785 2.824189 2.086729 14 6 0 1.558966 1.111074 1.352283 15 1 0 2.661626 1.119578 1.362327 16 1 0 1.245650 0.681634 2.320365 17 1 0 1.779490 3.059094 -1.439584 18 1 0 2.673875 0.772974 -1.188401 19 8 0 1.103107 0.127868 -2.280194 20 8 0 0.265887 2.261974 -2.512126 21 6 0 0.054105 0.892320 -2.902911 22 1 0 -0.923826 0.549170 -2.536927 23 1 0 0.208602 0.834506 -3.988741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514397 0.000000 3 C 2.405720 2.604744 0.000000 4 C 1.341370 2.405663 1.514415 0.000000 5 H 1.078167 2.244875 3.444098 2.162335 0.000000 6 H 2.162365 3.444068 2.244844 1.078179 2.619189 7 C 2.496942 1.553252 2.544071 2.885381 3.321352 8 C 2.885143 2.544145 1.553253 2.496656 3.887319 9 H 3.353854 3.711121 1.107135 2.187931 4.319048 10 H 2.187927 1.107127 3.711116 3.353818 2.457270 11 C 2.860437 2.538667 1.554503 2.471293 3.857899 12 H 3.869543 3.300658 2.196553 3.442005 4.895432 13 H 3.267802 3.284892 2.183527 2.752553 4.123934 14 C 2.471142 1.554522 2.538649 2.860181 3.291066 15 H 3.441948 2.196641 3.301105 3.869574 4.226090 16 H 2.751893 2.183486 3.284430 3.266883 3.308399 17 H 3.924497 3.369840 2.219596 3.477193 4.951488 18 H 3.477293 2.219322 3.369188 3.924392 4.249217 19 O 2.951560 2.481292 3.487123 3.435618 3.454750 20 O 3.433353 3.486096 2.480449 2.949276 4.236744 21 C 3.209893 3.324133 3.325138 3.210487 3.719212 22 H 2.791573 3.382138 3.383830 2.792690 3.080642 23 H 4.284815 4.313911 4.314575 4.285222 4.711988 6 7 8 9 10 6 H 0.000000 7 C 3.887697 0.000000 8 C 3.321030 1.558654 0.000000 9 H 2.457185 3.513664 2.199579 0.000000 10 H 4.319056 2.199595 3.513707 4.816852 0.000000 11 C 3.291147 2.927595 2.482432 2.217205 3.516439 12 H 4.226225 3.321122 2.720550 2.560329 4.216526 13 H 3.308943 3.941763 3.454839 2.529313 4.187477 14 C 3.857540 2.482247 2.928169 3.516432 2.217200 15 H 4.895350 2.720737 3.322550 4.217036 2.560133 16 H 4.122760 3.454688 3.942012 4.186965 2.529489 17 H 4.248874 2.251489 1.106032 2.537535 4.281130 18 H 4.951574 1.106118 2.251680 4.280514 2.537532 19 O 4.239487 1.444165 2.382468 4.332086 2.768640 20 O 3.452235 2.382853 1.444219 2.768073 4.331070 21 C 3.720362 2.345956 2.346166 3.878115 3.876524 22 H 3.082785 2.887371 2.887858 3.917204 3.914524 23 H 4.712869 3.180733 3.180686 4.752593 4.751476 11 12 13 14 15 11 C 0.000000 12 H 1.102743 0.000000 13 H 1.104414 1.764844 0.000000 14 C 1.546515 2.195535 2.189701 0.000000 15 H 2.195567 2.330664 2.915689 1.102738 0.000000 16 H 2.189694 2.916073 2.311666 1.104431 1.764828 17 H 2.796220 2.575166 3.790271 3.411441 3.520026 18 H 3.409674 3.517097 4.478846 2.795069 2.574198 19 O 4.234674 4.695219 5.178885 3.790697 4.084167 20 O 3.790322 4.084149 4.635327 4.234417 4.696384 21 C 4.519085 5.004183 5.362381 4.518754 5.004305 22 H 4.648942 5.328218 5.322821 4.648220 5.327758 23 H 5.516186 5.893050 6.396143 5.516024 5.893430 16 17 18 19 20 16 H 0.000000 17 H 4.480459 0.000000 18 H 3.789407 2.467663 0.000000 19 O 4.635958 3.123491 2.018782 0.000000 20 O 5.177874 2.019094 3.125344 2.304156 0.000000 21 C 5.361603 3.132601 3.133206 1.439642 1.439971 22 H 5.321415 3.848609 3.848644 2.086113 2.085600 23 H 6.395597 3.730239 3.731388 2.053926 2.054590 21 22 23 21 C 0.000000 22 H 1.099111 0.000000 23 H 1.098289 1.863216 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 -0.601049 0.669016 1.470502 2 6 0 -0.723506 1.302303 0.100338 3 6 0 -0.724320 -1.302439 0.097309 4 6 0 -0.601547 -0.672353 1.468940 5 1 0 -0.523709 1.306870 2.336299 6 1 0 -0.524857 -1.312317 2.333252 7 6 0 0.427886 0.779911 -0.801879 8 6 0 0.427880 -0.778742 -0.803120 9 1 0 -0.707496 -2.408553 0.141753 10 1 0 -0.705993 2.408296 0.147279 11 6 0 -2.040330 -0.772189 -0.537855 12 1 0 -2.156133 -1.162774 -1.562586 13 1 0 -2.902054 -1.155422 0.036859 14 6 0 -2.040040 0.774325 -0.535678 15 1 0 -2.156363 1.167887 -1.559206 16 1 0 -2.901284 1.156241 0.040662 17 1 0 0.406019 -1.232336 -1.811625 18 1 0 0.404738 1.235326 -1.809628 19 8 0 1.723343 1.151975 -0.283255 20 8 0 1.722250 -1.152181 -0.282621 21 6 0 2.325869 -0.000013 0.335174 22 1 0 2.108483 -0.000283 1.412574 23 1 0 3.388863 -0.000207 0.058985 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269900 1.1688669 1.0614612 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 388.0129633783 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\endo rerun\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000197 -0.000081 -0.000063 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) = -0.114057052642 A.U. after 9 cycles NFock= 8 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 0.000013474 0.000015695 -0.000023279 2 6 -0.000018948 0.000006072 0.000017540 3 6 -0.000002765 -0.000008762 0.000040169 4 6 0.000011476 0.000006551 0.000014684 5 1 0.000000738 -0.000005775 -0.000011564 6 1 -0.000000577 -0.000004505 -0.000022404 7 6 0.000008749 -0.000017213 -0.000061644 8 6 -0.000076204 -0.000005483 -0.000032867 9 1 0.000005822 0.000005347 0.000014549 10 1 0.000006560 -0.000000900 0.000010634 11 6 0.000006426 0.000023511 -0.000037731 12 1 -0.000001902 0.000006485 0.000000371 13 1 -0.000012636 0.000008130 0.000008852 14 6 0.000023244 -0.000025301 -0.000016305 15 1 0.000001009 -0.000004108 -0.000003844 16 1 -0.000001157 -0.000010070 0.000010330 17 1 -0.000001817 0.000004661 0.000014718 18 1 -0.000018503 0.000018139 0.000006106 19 8 0.000058532 -0.000057964 0.000116479 20 8 0.000096457 -0.000013426 0.000006550 21 6 -0.000178098 0.000030701 -0.000133768 22 1 0.000056959 -0.000010982 0.000048977 23 1 0.000023160 0.000039199 0.000033445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178098 RMS 0.000039995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091776 RMS 0.000015038 Search for a local minimum. Step number 19 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 10 11 12 13 14 15 16 17 18 19 DE= -1.33D-06 DEPred=-5.60D-07 R= 2.37D+00 TightC=F SS= 1.41D+00 RLast= 8.18D-03 DXNew= 4.5503D+00 2.4526D-02 Trust test= 2.37D+00 RLast= 8.18D-03 DXMaxT set to 2.71D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00503 0.00691 0.00733 0.01397 0.01761 Eigenvalues --- 0.01851 0.02103 0.02896 0.03325 0.03738 Eigenvalues --- 0.04059 0.04562 0.04564 0.04733 0.04951 Eigenvalues --- 0.05067 0.05250 0.05715 0.06891 0.07319 Eigenvalues --- 0.07652 0.07900 0.07966 0.08375 0.08656 Eigenvalues --- 0.09028 0.09349 0.09872 0.10175 0.10406 Eigenvalues --- 0.11149 0.12555 0.13073 0.15504 0.16040 Eigenvalues --- 0.16819 0.18437 0.22486 0.23658 0.25266 Eigenvalues --- 0.26098 0.27096 0.27289 0.27897 0.29417 Eigenvalues --- 0.30854 0.31087 0.31449 0.31497 0.31555 Eigenvalues --- 0.31583 0.31593 0.31603 0.32964 0.34732 Eigenvalues --- 0.35614 0.36419 0.37300 0.37511 0.39287 Eigenvalues --- 0.42905 0.55665 0.68729 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.02199953D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.44484 -0.42728 -0.35125 0.39228 -0.05859 Iteration 1 RMS(Cart)= 0.00043590 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86180 -0.00001 -0.00008 0.00003 -0.00005 2.86175 R2 2.53482 0.00000 -0.00001 0.00001 -0.00001 2.53481 R3 2.03744 0.00000 -0.00001 0.00001 0.00000 2.03744 R4 2.93522 -0.00002 0.00008 -0.00006 0.00002 2.93524 R5 2.09217 0.00000 0.00000 0.00001 0.00001 2.09218 R6 2.93762 -0.00001 -0.00018 0.00011 -0.00007 2.93755 R7 2.86183 -0.00001 -0.00015 0.00009 -0.00006 2.86177 R8 2.93522 0.00000 0.00016 -0.00003 0.00014 2.93536 R9 2.09218 0.00000 -0.00001 0.00001 0.00001 2.09219 R10 2.93758 -0.00002 -0.00019 0.00009 -0.00010 2.93748 R11 2.03746 0.00000 0.00000 0.00000 0.00000 2.03747 R12 2.94543 0.00000 -0.00009 0.00007 -0.00002 2.94541 R13 2.09026 -0.00002 -0.00011 0.00001 -0.00010 2.09016 R14 2.72908 -0.00004 0.00000 -0.00013 -0.00013 2.72895 R15 2.09010 0.00000 -0.00008 0.00005 -0.00003 2.09007 R16 2.72918 -0.00004 -0.00013 -0.00003 -0.00017 2.72901 R17 2.08388 0.00000 -0.00001 0.00003 0.00002 2.08390 R18 2.08704 0.00002 -0.00002 0.00006 0.00004 2.08708 R19 2.92249 0.00003 -0.00002 0.00015 0.00013 2.92262 R20 2.08387 0.00000 -0.00005 0.00004 -0.00001 2.08386 R21 2.08707 0.00001 0.00001 0.00004 0.00005 2.08712 R22 2.72053 0.00009 0.00040 0.00012 0.00052 2.72105 R23 2.72115 0.00000 -0.00020 0.00005 -0.00015 2.72100 R24 2.07702 -0.00003 -0.00010 -0.00002 -0.00012 2.07689 R25 2.07546 -0.00003 -0.00002 -0.00009 -0.00011 2.07535 A1 2.00104 0.00000 -0.00002 0.00003 0.00002 2.00106 A2 2.07710 -0.00001 0.00000 -0.00004 -0.00004 2.07706 A3 2.20504 0.00000 0.00002 0.00000 0.00002 2.20506 A4 1.90176 -0.00002 -0.00023 -0.00007 -0.00030 1.90146 A5 1.95855 0.00001 0.00007 -0.00001 0.00006 1.95861 A6 1.87195 0.00002 0.00018 0.00008 0.00026 1.87221 A7 1.92717 0.00000 0.00008 -0.00005 0.00003 1.92720 A8 1.85034 0.00000 0.00008 -0.00002 0.00007 1.85040 A9 1.94984 -0.00001 -0.00019 0.00006 -0.00013 1.94972 A10 1.90142 -0.00002 -0.00014 0.00002 -0.00012 1.90130 A11 1.95852 0.00000 0.00006 0.00001 0.00008 1.95860 A12 1.87212 0.00002 0.00024 -0.00002 0.00023 1.87235 A13 1.92714 0.00001 0.00002 0.00003 0.00005 1.92719 A14 1.85055 0.00000 -0.00008 -0.00004 -0.00011 1.85044 A15 1.94987 -0.00001 -0.00012 -0.00001 -0.00013 1.94974 A16 2.00110 0.00000 0.00001 0.00000 0.00000 2.00110 A17 2.20508 0.00000 0.00001 -0.00002 -0.00001 2.20507 A18 2.07701 0.00000 -0.00002 0.00002 0.00000 2.07702 A19 1.91429 0.00000 -0.00001 0.00000 -0.00001 1.91428 A20 1.95543 0.00000 0.00001 0.00002 0.00003 1.95546 A21 1.94949 -0.00002 -0.00025 0.00002 -0.00023 1.94926 A22 1.99434 -0.00001 0.00006 -0.00013 -0.00007 1.99428 A23 1.83167 0.00002 0.00009 0.00001 0.00010 1.83176 A24 1.81304 0.00000 0.00009 0.00008 0.00018 1.81321 A25 1.91421 0.00000 -0.00004 0.00003 0.00000 1.91420 A26 1.95590 0.00000 -0.00016 -0.00008 -0.00023 1.95566 A27 1.94843 0.00000 0.00014 0.00025 0.00038 1.94881 A28 1.99417 -0.00001 0.00010 -0.00006 0.00004 1.99420 A29 1.83204 0.00000 -0.00006 -0.00005 -0.00011 1.83194 A30 1.81346 0.00000 0.00004 -0.00009 -0.00005 1.81342 A31 1.92599 0.00000 0.00002 -0.00001 0.00001 1.92600 A32 1.90663 0.00000 0.00007 -0.00007 0.00000 1.90663 A33 1.91811 0.00000 0.00000 -0.00002 -0.00001 1.91809 A34 1.85326 0.00000 0.00001 -0.00004 -0.00003 1.85323 A35 1.93427 0.00001 -0.00006 0.00008 0.00002 1.93429 A36 1.92454 0.00000 -0.00005 0.00006 0.00001 1.92455 A37 1.91811 0.00000 0.00000 -0.00001 -0.00001 1.91810 A38 1.92610 0.00000 0.00005 -0.00006 -0.00001 1.92609 A39 1.90654 0.00000 -0.00004 0.00002 -0.00002 1.90652 A40 1.93432 0.00001 -0.00003 0.00004 0.00001 1.93433 A41 1.92452 0.00000 -0.00009 0.00009 0.00000 1.92451 A42 1.85322 0.00000 0.00011 -0.00007 0.00004 1.85326 A43 1.90026 -0.00001 -0.00015 0.00001 -0.00014 1.90012 A44 1.90014 0.00002 0.00005 -0.00003 0.00002 1.90016 A45 1.85513 -0.00003 -0.00012 -0.00013 -0.00025 1.85488 A46 1.91612 -0.00004 -0.00047 -0.00008 -0.00055 1.91557 A47 1.87255 0.00001 -0.00012 0.00007 -0.00006 1.87249 A48 1.91501 0.00002 0.00016 0.00006 0.00022 1.91523 A49 1.87306 -0.00002 -0.00023 -0.00002 -0.00025 1.87281 A50 2.02409 0.00005 0.00073 0.00008 0.00081 2.02490 D1 -0.98911 -0.00002 -0.00016 -0.00015 -0.00031 -0.98943 D2 -3.12894 -0.00001 -0.00015 -0.00003 -0.00018 -3.12913 D3 1.00657 -0.00001 -0.00009 -0.00016 -0.00025 1.00632 D4 2.15281 -0.00001 -0.00083 0.00008 -0.00075 2.15206 D5 0.01299 -0.00001 -0.00082 0.00020 -0.00063 0.01236 D6 -2.13469 -0.00001 -0.00075 0.00007 -0.00069 -2.13537 D7 0.00011 0.00000 -0.00009 0.00018 0.00009 0.00020 D8 -3.14103 0.00000 -0.00062 0.00000 -0.00062 3.14154 D9 3.14134 0.00000 0.00064 -0.00007 0.00057 -3.14127 D10 0.00020 -0.00001 0.00011 -0.00025 -0.00014 0.00006 D11 0.93764 0.00001 0.00034 0.00008 0.00042 0.93806 D12 -3.11150 0.00000 0.00042 -0.00007 0.00035 -3.11115 D13 -1.08556 0.00000 0.00039 0.00006 0.00044 -1.08512 D14 3.09622 0.00000 0.00033 -0.00001 0.00032 3.09654 D15 -0.95291 0.00000 0.00041 -0.00016 0.00025 -0.95266 D16 1.07302 -0.00001 0.00037 -0.00003 0.00034 1.07336 D17 -1.07206 0.00000 0.00020 0.00003 0.00023 -1.07184 D18 1.16199 -0.00001 0.00028 -0.00013 0.00016 1.16215 D19 -3.09526 -0.00002 0.00024 0.00000 0.00025 -3.09501 D20 -0.95612 0.00001 0.00010 0.00010 0.00020 -0.95592 D21 -3.09457 0.00001 0.00010 0.00010 0.00021 -3.09436 D22 1.15742 0.00001 -0.00004 0.00021 0.00018 1.15759 D23 1.07380 0.00000 -0.00004 0.00005 0.00002 1.07382 D24 -1.06465 0.00000 -0.00003 0.00005 0.00002 -1.06462 D25 -3.09584 0.00000 -0.00017 0.00016 -0.00001 -3.09585 D26 -3.10916 0.00000 0.00001 0.00002 0.00002 -3.10913 D27 1.03558 0.00000 0.00001 0.00002 0.00003 1.03561 D28 -0.99562 0.00000 -0.00013 0.00013 0.00000 -0.99562 D29 0.98928 0.00001 0.00019 -0.00017 0.00001 0.98930 D30 -2.15273 0.00001 0.00067 0.00000 0.00067 -2.15206 D31 3.12882 0.00000 0.00016 -0.00012 0.00005 3.12886 D32 -0.01320 0.00001 0.00065 0.00005 0.00070 -0.01249 D33 -1.00657 0.00001 0.00022 -0.00013 0.00009 -1.00648 D34 2.13460 0.00001 0.00071 0.00004 0.00075 2.13535 D35 -0.93887 -0.00001 0.00004 0.00010 0.00015 -0.93873 D36 3.11020 0.00000 0.00007 0.00021 0.00028 3.11048 D37 1.08411 -0.00001 0.00003 0.00021 0.00024 1.08435 D38 -3.09718 -0.00001 0.00004 0.00005 0.00010 -3.09708 D39 0.95190 0.00000 0.00007 0.00016 0.00023 0.95213 D40 -1.07419 0.00000 0.00003 0.00016 0.00019 -1.07400 D41 1.07097 0.00000 0.00022 0.00008 0.00029 1.07126 D42 -1.16315 0.00001 0.00024 0.00018 0.00042 -1.16272 D43 3.09395 0.00000 0.00020 0.00018 0.00038 3.09434 D44 3.09370 -0.00001 -0.00022 0.00013 -0.00010 3.09360 D45 -1.15824 -0.00001 -0.00016 0.00003 -0.00013 -1.15837 D46 0.95539 -0.00001 -0.00017 0.00004 -0.00013 0.95526 D47 1.06398 0.00001 -0.00014 0.00013 -0.00001 1.06397 D48 3.09522 0.00000 -0.00008 0.00003 -0.00004 3.09518 D49 -1.07433 0.00000 -0.00009 0.00005 -0.00004 -1.07437 D50 -1.03635 0.00000 -0.00006 0.00013 0.00007 -1.03628 D51 0.99489 0.00000 0.00001 0.00003 0.00004 0.99493 D52 3.10852 0.00000 0.00000 0.00005 0.00004 3.10856 D53 0.00085 0.00000 -0.00028 -0.00008 -0.00036 0.00050 D54 2.21355 0.00000 -0.00045 -0.00020 -0.00065 2.21290 D55 -2.09463 0.00000 -0.00038 -0.00036 -0.00075 -2.09538 D56 -2.21141 0.00001 -0.00033 -0.00001 -0.00034 -2.21175 D57 0.00128 0.00000 -0.00050 -0.00013 -0.00063 0.00065 D58 1.97629 0.00000 -0.00044 -0.00029 -0.00073 1.97556 D59 2.09741 -0.00001 -0.00053 -0.00005 -0.00058 2.09683 D60 -1.97308 -0.00001 -0.00070 -0.00017 -0.00087 -1.97395 D61 0.00193 -0.00001 -0.00064 -0.00033 -0.00097 0.00096 D62 1.81226 0.00001 0.00024 0.00005 0.00029 1.81255 D63 -0.26076 0.00001 0.00033 0.00003 0.00036 -0.26040 D64 -2.35995 0.00001 0.00018 0.00014 0.00031 -2.35964 D65 -1.81511 0.00002 0.00081 0.00039 0.00120 -1.81391 D66 0.25748 0.00002 0.00080 0.00053 0.00133 0.25881 D67 2.35683 0.00002 0.00090 0.00040 0.00130 2.35814 D68 0.00049 0.00000 0.00004 -0.00007 -0.00002 0.00046 D69 2.13407 0.00000 0.00008 -0.00012 -0.00004 2.13403 D70 -2.10222 0.00000 0.00015 -0.00013 0.00001 -2.10220 D71 -2.13292 0.00000 0.00005 -0.00009 -0.00004 -2.13297 D72 0.00065 0.00000 0.00009 -0.00015 -0.00006 0.00060 D73 2.04756 0.00000 0.00015 -0.00016 0.00000 2.04755 D74 2.10333 0.00000 0.00010 -0.00013 -0.00003 2.10330 D75 -2.04628 -0.00001 0.00014 -0.00018 -0.00004 -2.04632 D76 0.00062 0.00000 0.00020 -0.00019 0.00001 0.00063 D77 0.42615 0.00000 0.00012 0.00027 0.00039 0.42654 D78 -1.64389 0.00001 0.00025 0.00031 0.00056 -1.64333 D79 2.42574 -0.00004 -0.00026 0.00021 -0.00005 2.42570 D80 -0.42475 -0.00001 -0.00061 -0.00050 -0.00111 -0.42586 D81 1.64602 -0.00006 -0.00116 -0.00063 -0.00179 1.64423 D82 -2.42400 0.00000 -0.00030 -0.00050 -0.00081 -2.42480 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002627 0.001800 NO RMS Displacement 0.000436 0.001200 YES Predicted change in Energy=-1.748962D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.475828 0.301752 0.207062 2 6 0 1.035731 0.209864 0.198941 3 6 0 0.092543 2.623527 -0.064320 4 6 0 -0.961533 1.544736 0.071632 5 1 0 -1.053948 -0.601668 0.316835 6 1 0 -2.002358 1.825430 0.052444 7 6 0 1.572251 0.840634 -1.115174 8 6 0 1.007547 2.284788 -1.272973 9 1 0 -0.351930 3.630142 -0.186489 10 1 0 1.392322 -0.833352 0.300373 11 6 0 0.999345 2.544380 1.195742 12 1 0 1.818237 3.279621 1.125730 13 1 0 0.409704 2.824291 2.086668 14 6 0 1.559060 1.111153 1.352295 15 1 0 2.661712 1.119742 1.362275 16 1 0 1.245782 0.681730 2.320426 17 1 0 1.779709 3.059033 -1.439056 18 1 0 2.673789 0.772786 -1.188588 19 8 0 1.102631 0.127600 -2.279843 20 8 0 0.266754 2.262093 -2.512419 21 6 0 0.053638 0.892557 -2.902594 22 1 0 -0.924006 0.549947 -2.535537 23 1 0 0.207915 0.834442 -3.988378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514371 0.000000 3 C 2.405688 2.604742 0.000000 4 C 1.341366 2.405651 1.514381 0.000000 5 H 1.078166 2.244826 3.444068 2.162341 0.000000 6 H 2.162359 3.444053 2.244817 1.078180 2.619196 7 C 2.496664 1.553262 2.544118 2.885192 3.320815 8 C 2.885019 2.544137 1.553325 2.496581 3.887014 9 H 3.353866 3.711126 1.107138 2.187958 4.319072 10 H 2.187956 1.107134 3.711124 3.353843 2.457272 11 C 2.860596 2.538681 1.554450 2.471428 3.858253 12 H 3.869675 3.300705 2.196520 3.442102 4.895729 13 H 3.268072 3.284912 2.183495 2.752803 4.124535 14 C 2.471327 1.554484 2.538651 2.860329 3.291466 15 H 3.442061 2.196596 3.301087 3.869662 4.226385 16 H 2.752205 2.183455 3.284441 3.267123 3.309116 17 H 3.924251 3.369614 2.219480 3.477022 4.951111 18 H 3.477039 2.219314 3.369281 3.924237 4.248700 19 O 2.950687 2.481051 3.486900 3.434892 3.453317 20 O 3.433648 3.486322 2.480760 2.949680 4.236751 21 C 3.209259 3.324168 3.324691 3.209662 3.718088 22 H 2.790038 3.381360 3.382310 2.790761 3.078819 23 H 4.284037 4.313817 4.314205 4.284368 4.710580 6 7 8 9 10 6 H 0.000000 7 C 3.887285 0.000000 8 C 3.320733 1.558644 0.000000 9 H 2.457232 3.513728 2.199683 0.000000 10 H 4.319079 2.199632 3.513725 4.816869 0.000000 11 C 3.291541 2.927679 2.482340 2.217067 3.516418 12 H 4.226530 3.321267 2.720421 2.560157 4.216534 13 H 3.309658 3.941853 3.454804 2.529175 4.187451 14 C 3.857914 2.482289 2.928074 3.516396 2.217080 15 H 4.895631 2.720768 3.322368 4.216968 2.559993 16 H 4.123373 3.454734 3.941963 4.186937 2.529340 17 H 4.248574 2.251495 1.106017 2.537513 4.280928 18 H 4.951219 1.106065 2.251584 4.280615 2.537488 19 O 4.238295 1.444096 2.382496 4.331937 2.768549 20 O 3.452256 2.382679 1.444131 2.768444 4.331337 21 C 3.718820 2.346007 2.346042 3.877639 3.876833 22 H 3.080154 2.886733 2.886977 3.915725 3.914240 23 H 4.711221 3.180684 3.180619 4.752234 4.751604 11 12 13 14 15 11 C 0.000000 12 H 1.102753 0.000000 13 H 1.104435 1.764849 0.000000 14 C 1.546586 2.195622 2.189786 0.000000 15 H 2.195630 2.330768 2.915780 1.102731 0.000000 16 H 2.189774 2.916169 2.311761 1.104457 1.764870 17 H 2.795711 2.574543 3.789822 3.410947 3.519408 18 H 3.409889 3.517422 4.479069 2.795211 2.574379 19 O 4.234523 4.695237 5.178678 3.790532 4.084128 20 O 3.790361 4.083943 4.635527 4.234470 4.696173 21 C 4.518765 5.003926 5.362007 4.518646 5.004275 22 H 4.647525 5.326903 5.321297 4.647129 5.326817 23 H 5.515918 5.892888 6.395811 5.515882 5.893386 16 17 18 19 20 16 H 0.000000 17 H 4.479995 0.000000 18 H 3.789549 2.467597 0.000000 19 O 4.635734 3.123885 2.018822 0.000000 20 O 5.178073 2.018973 3.124801 2.304092 0.000000 21 C 5.361492 3.132871 3.133265 1.439918 1.439890 22 H 5.320313 3.848098 3.848124 2.085908 2.085639 23 H 6.395428 3.730735 3.731375 2.054077 2.054289 21 22 23 21 C 0.000000 22 H 1.099045 0.000000 23 H 1.098228 1.863580 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 -0.600620 0.669891 1.470108 2 6 0 -0.723717 1.302334 0.099640 3 6 0 -0.724198 -1.302407 0.098210 4 6 0 -0.601011 -0.671474 1.469377 5 1 0 -0.522543 1.308304 2.335426 6 1 0 -0.523361 -1.310892 2.334009 7 6 0 0.427757 0.779577 -0.802279 8 6 0 0.427783 -0.779066 -0.802830 9 1 0 -0.707328 -2.408500 0.143255 10 1 0 -0.706464 2.408369 0.145856 11 6 0 -2.040291 -0.772762 -0.537155 12 1 0 -2.156150 -1.164035 -1.561628 13 1 0 -2.901928 -1.155761 0.037883 14 6 0 -2.040197 0.773824 -0.535951 15 1 0 -2.156617 1.166733 -1.559711 16 1 0 -2.901453 1.155998 0.040249 17 1 0 0.405347 -1.233139 -1.811089 18 1 0 0.404650 1.234457 -1.810212 19 8 0 1.722961 1.152016 -0.283483 20 8 0 1.722474 -1.152076 -0.283065 21 6 0 2.325597 -0.000062 0.335313 22 1 0 2.107178 -0.000048 1.412436 23 1 0 3.388578 -0.000132 0.059313 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269698 1.1689701 1.0615561 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 388.0195578389 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\endo rerun\product_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000239 -0.000063 -0.000043 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) = -0.114057326433 A.U. after 9 cycles NFock= 8 Conv=0.27D-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 0.000002990 0.000003549 -0.000003189 2 6 -0.000000873 0.000001319 0.000016821 3 6 0.000009259 -0.000001235 0.000000510 4 6 -0.000002384 0.000007637 -0.000007281 5 1 -0.000004023 -0.000005142 0.000004353 6 1 -0.000001480 -0.000002239 0.000000258 7 6 0.000017425 -0.000026826 -0.000026758 8 6 -0.000053323 0.000020927 0.000013630 9 1 0.000000247 -0.000000025 0.000004470 10 1 0.000000018 -0.000002492 0.000004391 11 6 0.000017852 -0.000015544 -0.000004116 12 1 -0.000002810 -0.000001747 0.000002340 13 1 -0.000005709 0.000000053 0.000002602 14 6 -0.000009894 0.000012199 -0.000003063 15 1 0.000001132 -0.000000994 -0.000001826 16 1 0.000003586 0.000000337 -0.000000195 17 1 0.000011295 0.000010835 0.000002660 18 1 0.000005314 0.000012563 0.000000711 19 8 -0.000009980 -0.000009612 0.000021162 20 8 0.000040887 0.000031662 0.000000615 21 6 -0.000029448 -0.000038092 -0.000049005 22 1 0.000014030 -0.000009255 0.000006205 23 1 -0.000004113 0.000012123 0.000014702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053323 RMS 0.000015191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042247 RMS 0.000005963 Search for a local minimum. Step number 20 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 10 11 12 13 14 15 16 17 18 19 20 DE= -2.74D-07 DEPred=-1.75D-07 R= 1.57D+00 Trust test= 1.57D+00 RLast= 4.77D-03 DXMaxT set to 2.71D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00486 0.00654 0.00703 0.01417 0.01727 Eigenvalues --- 0.01785 0.02115 0.02933 0.03134 0.03658 Eigenvalues --- 0.04011 0.04480 0.04564 0.04774 0.04872 Eigenvalues --- 0.05057 0.05241 0.05826 0.06874 0.07402 Eigenvalues --- 0.07497 0.07936 0.08008 0.08133 0.08680 Eigenvalues --- 0.08959 0.09269 0.09426 0.09958 0.10257 Eigenvalues --- 0.11197 0.12487 0.12901 0.15544 0.16027 Eigenvalues --- 0.16814 0.18442 0.22989 0.24024 0.25275 Eigenvalues --- 0.25960 0.26904 0.27410 0.28046 0.29136 Eigenvalues --- 0.30929 0.31271 0.31449 0.31512 0.31558 Eigenvalues --- 0.31578 0.31599 0.31603 0.32993 0.34867 Eigenvalues --- 0.35293 0.36724 0.37238 0.37510 0.37851 Eigenvalues --- 0.44228 0.56098 0.68522 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.36319916D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29086 -0.24223 -0.23308 0.27673 -0.09228 Iteration 1 RMS(Cart)= 0.00019059 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86175 0.00000 -0.00004 0.00004 0.00000 2.86175 R2 2.53481 0.00001 0.00001 0.00000 0.00000 2.53482 R3 2.03744 0.00001 0.00001 0.00001 0.00002 2.03746 R4 2.93524 0.00001 0.00004 0.00002 0.00007 2.93531 R5 2.09218 0.00000 0.00001 0.00000 0.00001 2.09219 R6 2.93755 0.00000 0.00000 -0.00005 -0.00005 2.93750 R7 2.86177 0.00000 0.00000 -0.00004 -0.00004 2.86173 R8 2.93536 -0.00001 0.00005 -0.00007 -0.00002 2.93534 R9 2.09219 0.00000 0.00001 -0.00001 0.00000 2.09218 R10 2.93748 0.00000 0.00001 -0.00001 0.00000 2.93748 R11 2.03747 0.00000 0.00000 0.00000 0.00000 2.03747 R12 2.94541 0.00002 0.00006 0.00004 0.00010 2.94551 R13 2.09016 0.00000 -0.00002 0.00001 -0.00001 2.09015 R14 2.72895 0.00000 -0.00003 0.00002 -0.00001 2.72893 R15 2.09007 0.00002 0.00002 0.00002 0.00004 2.09011 R16 2.72901 0.00000 -0.00005 -0.00003 -0.00008 2.72893 R17 2.08390 0.00000 0.00001 -0.00002 -0.00001 2.08389 R18 2.08708 0.00001 0.00003 0.00000 0.00003 2.08711 R19 2.92262 -0.00001 -0.00001 -0.00004 -0.00006 2.92257 R20 2.08386 0.00000 0.00000 0.00000 0.00000 2.08386 R21 2.08712 0.00000 0.00002 -0.00002 0.00000 2.08712 R22 2.72105 0.00001 0.00003 0.00003 0.00006 2.72111 R23 2.72100 0.00004 0.00006 0.00003 0.00009 2.72109 R24 2.07689 -0.00001 -0.00004 -0.00001 -0.00004 2.07685 R25 2.07535 -0.00002 -0.00005 -0.00002 -0.00007 2.07528 A1 2.00106 0.00000 0.00001 0.00001 0.00001 2.00107 A2 2.07706 0.00000 -0.00001 0.00001 0.00000 2.07706 A3 2.20506 0.00000 0.00000 -0.00001 -0.00001 2.20505 A4 1.90146 0.00000 -0.00011 0.00004 -0.00007 1.90139 A5 1.95861 0.00000 -0.00001 0.00001 0.00000 1.95862 A6 1.87221 0.00000 0.00012 -0.00005 0.00007 1.87228 A7 1.92720 0.00000 0.00003 0.00001 0.00004 1.92724 A8 1.85040 0.00000 0.00002 -0.00001 0.00001 1.85041 A9 1.94972 0.00000 -0.00004 0.00000 -0.00004 1.94967 A10 1.90130 0.00000 -0.00007 0.00006 -0.00001 1.90129 A11 1.95860 0.00000 0.00003 -0.00002 0.00001 1.95861 A12 1.87235 0.00000 0.00009 -0.00004 0.00005 1.87240 A13 1.92719 0.00000 0.00004 0.00000 0.00004 1.92723 A14 1.85044 0.00000 -0.00002 -0.00001 -0.00003 1.85040 A15 1.94974 0.00000 -0.00008 0.00001 -0.00006 1.94968 A16 2.00110 0.00000 0.00000 -0.00001 -0.00001 2.00109 A17 2.20507 0.00000 -0.00002 0.00000 -0.00002 2.20505 A18 2.07702 0.00000 0.00002 0.00001 0.00003 2.07704 A19 1.91428 -0.00001 -0.00001 -0.00002 -0.00003 1.91425 A20 1.95546 0.00000 0.00003 0.00002 0.00005 1.95550 A21 1.94926 0.00000 -0.00007 0.00001 -0.00006 1.94919 A22 1.99428 0.00000 -0.00007 -0.00005 -0.00012 1.99416 A23 1.83176 0.00001 0.00004 0.00001 0.00004 1.83181 A24 1.81321 0.00000 0.00009 0.00004 0.00013 1.81334 A25 1.91420 0.00000 -0.00002 0.00001 -0.00001 1.91419 A26 1.95566 0.00000 -0.00008 -0.00001 -0.00010 1.95557 A27 1.94881 0.00001 0.00017 0.00007 0.00024 1.94905 A28 1.99420 0.00000 -0.00001 -0.00001 -0.00003 1.99418 A29 1.83194 -0.00001 -0.00005 -0.00003 -0.00008 1.83186 A30 1.81342 0.00000 0.00001 -0.00002 -0.00001 1.81341 A31 1.92600 0.00000 0.00003 -0.00001 0.00001 1.92601 A32 1.90663 0.00000 -0.00001 -0.00002 -0.00004 1.90660 A33 1.91809 0.00000 0.00001 0.00002 0.00003 1.91812 A34 1.85323 0.00000 -0.00001 0.00000 -0.00001 1.85322 A35 1.93429 0.00000 0.00001 0.00000 0.00001 1.93430 A36 1.92455 0.00000 -0.00002 0.00001 -0.00001 1.92454 A37 1.91810 0.00000 0.00000 0.00000 0.00000 1.91809 A38 1.92609 0.00000 0.00000 -0.00002 -0.00002 1.92607 A39 1.90652 0.00000 0.00001 -0.00001 0.00001 1.90652 A40 1.93433 0.00000 -0.00001 0.00002 0.00001 1.93434 A41 1.92451 0.00000 0.00000 0.00001 0.00001 1.92452 A42 1.85326 0.00000 0.00000 -0.00001 -0.00001 1.85325 A43 1.90012 0.00001 0.00002 -0.00001 0.00001 1.90013 A44 1.90016 0.00001 0.00002 -0.00001 0.00001 1.90017 A45 1.85488 -0.00001 -0.00004 -0.00005 -0.00008 1.85479 A46 1.91557 -0.00001 -0.00014 -0.00004 -0.00017 1.91540 A47 1.87249 0.00001 0.00004 0.00004 0.00008 1.87257 A48 1.91523 0.00001 0.00003 0.00004 0.00007 1.91530 A49 1.87281 0.00000 -0.00011 -0.00002 -0.00013 1.87269 A50 2.02490 0.00000 0.00019 0.00001 0.00021 2.02511 D1 -0.98943 0.00000 -0.00010 0.00017 0.00007 -0.98935 D2 -3.12913 0.00000 -0.00005 0.00012 0.00008 -3.12905 D3 1.00632 0.00000 -0.00007 0.00015 0.00008 1.00641 D4 2.15206 0.00000 -0.00018 0.00013 -0.00005 2.15201 D5 0.01236 0.00000 -0.00013 0.00008 -0.00005 0.01231 D6 -2.13537 0.00000 -0.00016 0.00011 -0.00005 -2.13542 D7 0.00020 0.00000 -0.00002 -0.00021 -0.00023 -0.00003 D8 3.14154 0.00000 -0.00021 0.00004 -0.00016 3.14138 D9 -3.14127 0.00000 0.00007 -0.00016 -0.00009 -3.14137 D10 0.00006 0.00000 -0.00011 0.00009 -0.00002 0.00004 D11 0.93806 0.00000 0.00017 0.00003 0.00020 0.93826 D12 -3.11115 -0.00001 0.00009 -0.00003 0.00006 -3.11109 D13 -1.08512 0.00000 0.00017 0.00004 0.00021 -1.08491 D14 3.09654 0.00000 0.00010 0.00008 0.00018 3.09673 D15 -0.95266 0.00000 0.00002 0.00001 0.00004 -0.95262 D16 1.07336 0.00000 0.00010 0.00009 0.00019 1.07355 D17 -1.07184 0.00000 0.00007 0.00008 0.00015 -1.07168 D18 1.16215 -0.00001 0.00000 0.00001 0.00001 1.16215 D19 -3.09501 0.00000 0.00008 0.00008 0.00016 -3.09485 D20 -0.95592 0.00000 0.00010 0.00008 0.00019 -0.95573 D21 -3.09436 0.00000 0.00011 0.00007 0.00019 -3.09418 D22 1.15759 0.00000 0.00010 0.00010 0.00020 1.15779 D23 1.07382 0.00000 0.00004 0.00010 0.00014 1.07396 D24 -1.06462 0.00000 0.00005 0.00009 0.00014 -1.06448 D25 -3.09585 0.00000 0.00004 0.00012 0.00016 -3.09570 D26 -3.10913 0.00000 0.00006 0.00010 0.00016 -3.10897 D27 1.03561 0.00000 0.00007 0.00009 0.00016 1.03577 D28 -0.99562 0.00000 0.00006 0.00012 0.00018 -0.99544 D29 0.98930 0.00001 0.00008 0.00011 0.00019 0.98949 D30 -2.15206 0.00000 0.00025 -0.00013 0.00013 -2.15193 D31 3.12886 0.00001 0.00010 0.00014 0.00024 3.12911 D32 -0.01249 0.00000 0.00028 -0.00009 0.00018 -0.01231 D33 -1.00648 0.00001 0.00009 0.00011 0.00021 -1.00627 D34 2.13535 0.00000 0.00027 -0.00012 0.00015 2.13549 D35 -0.93873 0.00000 0.00003 0.00010 0.00012 -0.93861 D36 3.11048 0.00000 0.00012 0.00011 0.00024 3.11072 D37 1.08435 0.00000 0.00005 0.00011 0.00016 1.08451 D38 -3.09708 0.00000 0.00001 0.00008 0.00009 -3.09699 D39 0.95213 0.00000 0.00011 0.00010 0.00020 0.95233 D40 -1.07400 0.00000 0.00003 0.00009 0.00012 -1.07388 D41 1.07126 0.00000 0.00009 0.00007 0.00016 1.07142 D42 -1.16272 0.00000 0.00019 0.00009 0.00028 -1.16244 D43 3.09434 0.00000 0.00012 0.00008 0.00020 3.09453 D44 3.09360 0.00000 -0.00001 0.00014 0.00012 3.09373 D45 -1.15837 0.00000 -0.00002 0.00012 0.00010 -1.15827 D46 0.95526 0.00000 -0.00004 0.00013 0.00009 0.95535 D47 1.06397 0.00000 0.00003 0.00010 0.00013 1.06410 D48 3.09518 0.00000 0.00003 0.00008 0.00011 3.09528 D49 -1.07437 0.00000 0.00000 0.00009 0.00009 -1.07428 D50 -1.03628 0.00000 0.00004 0.00009 0.00013 -1.03615 D51 0.99493 0.00000 0.00004 0.00007 0.00011 0.99504 D52 3.10856 0.00000 0.00001 0.00009 0.00010 3.10866 D53 0.00050 0.00000 -0.00013 -0.00015 -0.00027 0.00022 D54 2.21290 0.00000 -0.00027 -0.00017 -0.00043 2.21247 D55 -2.09538 -0.00001 -0.00028 -0.00022 -0.00050 -2.09588 D56 -2.21175 0.00000 -0.00010 -0.00012 -0.00022 -2.21197 D57 0.00065 0.00000 -0.00024 -0.00013 -0.00037 0.00027 D58 1.97556 -0.00001 -0.00026 -0.00019 -0.00044 1.97511 D59 2.09683 0.00000 -0.00019 -0.00015 -0.00034 2.09649 D60 -1.97395 0.00000 -0.00033 -0.00017 -0.00050 -1.97445 D61 0.00096 -0.00001 -0.00035 -0.00022 -0.00057 0.00039 D62 1.81255 0.00000 0.00025 0.00005 0.00030 1.81285 D63 -0.26040 0.00000 0.00027 0.00007 0.00034 -0.26005 D64 -2.35964 0.00001 0.00030 0.00010 0.00040 -2.35924 D65 -1.81391 0.00000 0.00027 0.00026 0.00053 -1.81338 D66 0.25881 0.00001 0.00030 0.00029 0.00060 0.25941 D67 2.35814 0.00000 0.00028 0.00025 0.00053 2.35866 D68 0.00046 0.00000 -0.00005 -0.00017 -0.00022 0.00025 D69 2.13403 0.00000 -0.00005 -0.00018 -0.00023 2.13380 D70 -2.10220 0.00000 -0.00006 -0.00017 -0.00023 -2.10243 D71 -2.13297 0.00000 -0.00009 -0.00016 -0.00026 -2.13322 D72 0.00060 0.00000 -0.00010 -0.00017 -0.00027 0.00033 D73 2.04755 0.00000 -0.00010 -0.00016 -0.00027 2.04729 D74 2.10330 0.00000 -0.00008 -0.00017 -0.00025 2.10305 D75 -2.04632 0.00000 -0.00008 -0.00018 -0.00026 -2.04659 D76 0.00063 0.00000 -0.00008 -0.00017 -0.00026 0.00038 D77 0.42654 -0.00001 -0.00011 0.00010 -0.00001 0.42653 D78 -1.64333 0.00000 -0.00006 0.00010 0.00004 -1.64329 D79 2.42570 -0.00001 -0.00023 0.00008 -0.00016 2.42554 D80 -0.42586 0.00000 -0.00014 -0.00026 -0.00040 -0.42626 D81 1.64423 -0.00002 -0.00030 -0.00031 -0.00061 1.64362 D82 -2.42480 -0.00001 -0.00012 -0.00027 -0.00039 -2.42519 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000946 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-2.741961D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3414 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5533 -DE/DX = 0.0 ! ! R5 R(2,10) 1.1071 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5545 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5144 -DE/DX = 0.0 ! ! R8 R(3,8) 1.5533 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1071 -DE/DX = 0.0 ! ! R10 R(3,11) 1.5544 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0782 -DE/DX = 0.0 ! ! R12 R(7,8) 1.5586 -DE/DX = 0.0 ! ! R13 R(7,18) 1.1061 -DE/DX = 0.0 ! ! R14 R(7,19) 1.4441 -DE/DX = 0.0 ! ! R15 R(8,17) 1.106 -DE/DX = 0.0 ! ! R16 R(8,20) 1.4441 -DE/DX = 0.0 ! ! R17 R(11,12) 1.1028 -DE/DX = 0.0 ! ! R18 R(11,13) 1.1044 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5466 -DE/DX = 0.0 ! ! R20 R(14,15) 1.1027 -DE/DX = 0.0 ! ! R21 R(14,16) 1.1045 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4399 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4399 -DE/DX = 0.0 ! ! R24 R(21,22) 1.099 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.6523 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.0069 -DE/DX = 0.0 ! ! A3 A(4,1,5) 126.3408 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.9456 -DE/DX = 0.0 ! ! A5 A(1,2,10) 112.2203 -DE/DX = 0.0 ! ! A6 A(1,2,14) 107.2699 -DE/DX = 0.0 ! ! A7 A(7,2,10) 110.4205 -DE/DX = 0.0 ! ! A8 A(7,2,14) 106.0204 -DE/DX = 0.0 ! ! A9 A(10,2,14) 111.7106 -DE/DX = 0.0 ! ! A10 A(4,3,8) 108.9364 -DE/DX = 0.0 ! ! A11 A(4,3,9) 112.2196 -DE/DX = 0.0 ! ! A12 A(4,3,11) 107.2775 -DE/DX = 0.0 ! ! A13 A(8,3,9) 110.4199 -DE/DX = 0.0 ! ! A14 A(8,3,11) 106.0221 -DE/DX = 0.0 ! ! A15 A(9,3,11) 111.7118 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.6544 -DE/DX = 0.0 ! ! A17 A(1,4,6) 126.3414 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.0042 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.6803 -DE/DX = 0.0 ! ! A20 A(2,7,18) 112.0395 -DE/DX = 0.0 ! ! A21 A(2,7,19) 111.6841 -DE/DX = 0.0 ! ! A22 A(8,7,18) 114.2638 -DE/DX = 0.0 ! ! A23 A(8,7,19) 104.9524 -DE/DX = 0.0 ! ! A24 A(18,7,19) 103.8895 -DE/DX = 0.0 ! ! A25 A(3,8,7) 109.6759 -DE/DX = 0.0 ! ! A26 A(3,8,17) 112.0513 -DE/DX = 0.0 ! ! A27 A(3,8,20) 111.6588 -DE/DX = 0.0 ! ! A28 A(7,8,17) 114.2595 -DE/DX = 0.0 ! ! A29 A(7,8,20) 104.9622 -DE/DX = 0.0 ! ! A30 A(17,8,20) 103.9012 -DE/DX = 0.0 ! ! A31 A(3,11,12) 110.3518 -DE/DX = 0.0 ! ! A32 A(3,11,13) 109.2419 -DE/DX = 0.0 ! ! A33 A(3,11,14) 109.8987 -DE/DX = 0.0 ! ! A34 A(12,11,13) 106.1822 -DE/DX = 0.0 ! ! A35 A(12,11,14) 110.8268 -DE/DX = 0.0 ! ! A36 A(13,11,14) 110.2688 -DE/DX = 0.0 ! ! A37 A(2,14,11) 109.8989 -DE/DX = 0.0 ! ! A38 A(2,14,15) 110.3567 -DE/DX = 0.0 ! ! A39 A(2,14,16) 109.2353 -DE/DX = 0.0 ! ! A40 A(11,14,15) 110.8288 -DE/DX = 0.0 ! ! A41 A(11,14,16) 110.2666 -DE/DX = 0.0 ! ! A42 A(15,14,16) 106.1841 -DE/DX = 0.0 ! ! A43 A(7,19,21) 108.8691 -DE/DX = 0.0 ! ! A44 A(8,20,21) 108.871 -DE/DX = 0.0 ! ! A45 A(19,21,20) 106.2765 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.7542 -DE/DX = 0.0 ! ! A47 A(19,21,23) 107.2858 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.7345 -DE/DX = 0.0 ! ! A49 A(20,21,23) 107.3042 -DE/DX = 0.0 ! ! A50 A(22,21,23) 116.0183 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -56.69 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -179.2858 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 57.6581 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 123.304 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) 0.7082 -DE/DX = 0.0 ! ! D6 D(5,1,2,14) -122.3479 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0116 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.997 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.9818 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0035 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 53.7467 -DE/DX = 0.0 ! ! D12 D(1,2,7,18) -178.2555 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -62.1728 -DE/DX = 0.0 ! ! D14 D(10,2,7,8) 177.4187 -DE/DX = 0.0 ! ! D15 D(10,2,7,18) -54.5835 -DE/DX = 0.0 ! ! D16 D(10,2,7,19) 61.4992 -DE/DX = 0.0 ! ! D17 D(14,2,7,8) -61.4116 -DE/DX = 0.0 ! ! D18 D(14,2,7,18) 66.5861 -DE/DX = 0.0 ! ! D19 D(14,2,7,19) -177.3312 -DE/DX = 0.0 ! ! D20 D(1,2,14,11) -54.7702 -DE/DX = 0.0 ! ! D21 D(1,2,14,15) -177.294 -DE/DX = 0.0 ! ! D22 D(1,2,14,16) 66.3253 -DE/DX = 0.0 ! ! D23 D(7,2,14,11) 61.5253 -DE/DX = 0.0 ! ! D24 D(7,2,14,15) -60.9985 -DE/DX = 0.0 ! ! D25 D(7,2,14,16) -177.3792 -DE/DX = 0.0 ! ! D26 D(10,2,14,11) -178.1403 -DE/DX = 0.0 ! ! D27 D(10,2,14,15) 59.3359 -DE/DX = 0.0 ! ! D28 D(10,2,14,16) -57.0448 -DE/DX = 0.0 ! ! D29 D(8,3,4,1) 56.6825 -DE/DX = 0.0 ! ! D30 D(8,3,4,6) -123.3039 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 179.2707 -DE/DX = 0.0 ! ! D32 D(9,3,4,6) -0.7158 -DE/DX = 0.0 ! ! D33 D(11,3,4,1) -57.667 -DE/DX = 0.0 ! ! D34 D(11,3,4,6) 122.3465 -DE/DX = 0.0 ! ! D35 D(4,3,8,7) -53.7851 -DE/DX = 0.0 ! ! D36 D(4,3,8,17) 178.2173 -DE/DX = 0.0 ! ! D37 D(4,3,8,20) 62.1288 -DE/DX = 0.0 ! ! D38 D(9,3,8,7) -177.4496 -DE/DX = 0.0 ! ! D39 D(9,3,8,17) 54.5528 -DE/DX = 0.0 ! ! D40 D(9,3,8,20) -61.5358 -DE/DX = 0.0 ! ! D41 D(11,3,8,7) 61.3786 -DE/DX = 0.0 ! ! D42 D(11,3,8,17) -66.619 -DE/DX = 0.0 ! ! D43 D(11,3,8,20) 177.2925 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 177.2505 -DE/DX = 0.0 ! ! D45 D(4,3,11,13) -66.3699 -DE/DX = 0.0 ! ! D46 D(4,3,11,14) 54.7325 -DE/DX = 0.0 ! ! D47 D(8,3,11,12) 60.961 -DE/DX = 0.0 ! ! D48 D(8,3,11,13) 177.3406 -DE/DX = 0.0 ! ! D49 D(8,3,11,14) -61.557 -DE/DX = 0.0 ! ! D50 D(9,3,11,12) -59.3745 -DE/DX = 0.0 ! ! D51 D(9,3,11,13) 57.0051 -DE/DX = 0.0 ! ! D52 D(9,3,11,14) 178.1075 -DE/DX = 0.0 ! ! D53 D(2,7,8,3) 0.0284 -DE/DX = 0.0 ! ! D54 D(2,7,8,17) 126.7897 -DE/DX = 0.0 ! ! D55 D(2,7,8,20) -120.0563 -DE/DX = 0.0 ! ! D56 D(18,7,8,3) -126.7242 -DE/DX = 0.0 ! ! D57 D(18,7,8,17) 0.0372 -DE/DX = 0.0 ! ! D58 D(18,7,8,20) 113.1912 -DE/DX = 0.0 ! ! D59 D(19,7,8,3) 120.1397 -DE/DX = 0.0 ! ! D60 D(19,7,8,17) -113.0989 -DE/DX = 0.0 ! ! D61 D(19,7,8,20) 0.055 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 103.8513 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -14.9197 -DE/DX = 0.0 ! ! D64 D(18,7,19,21) -135.1973 -DE/DX = 0.0 ! ! D65 D(3,8,20,21) -103.9295 -DE/DX = 0.0 ! ! D66 D(7,8,20,21) 14.8288 -DE/DX = 0.0 ! ! D67 D(17,8,20,21) 135.1112 -DE/DX = 0.0 ! ! D68 D(3,11,14,2) 0.0266 -DE/DX = 0.0 ! ! D69 D(3,11,14,15) 122.2708 -DE/DX = 0.0 ! ! D70 D(3,11,14,16) -120.4473 -DE/DX = 0.0 ! ! D71 D(12,11,14,2) -122.2099 -DE/DX = 0.0 ! ! D72 D(12,11,14,15) 0.0342 -DE/DX = 0.0 ! ! D73 D(12,11,14,16) 117.3162 -DE/DX = 0.0 ! ! D74 D(13,11,14,2) 120.5102 -DE/DX = 0.0 ! ! D75 D(13,11,14,15) -117.2457 -DE/DX = 0.0 ! ! D76 D(13,11,14,16) 0.0363 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) 24.4389 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) -94.1558 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) 138.9822 -DE/DX = 0.0 ! ! D80 D(8,20,21,19) -24.4 -DE/DX = 0.0 ! ! D81 D(8,20,21,22) 94.2076 -DE/DX = 0.0 ! ! D82 D(8,20,21,23) -138.9309 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.475828 0.301752 0.207062 2 6 0 1.035731 0.209864 0.198941 3 6 0 0.092543 2.623527 -0.064320 4 6 0 -0.961533 1.544736 0.071632 5 1 0 -1.053948 -0.601668 0.316835 6 1 0 -2.002358 1.825430 0.052444 7 6 0 1.572251 0.840634 -1.115174 8 6 0 1.007547 2.284788 -1.272973 9 1 0 -0.351930 3.630142 -0.186489 10 1 0 1.392322 -0.833352 0.300373 11 6 0 0.999345 2.544380 1.195742 12 1 0 1.818237 3.279621 1.125730 13 1 0 0.409704 2.824291 2.086668 14 6 0 1.559060 1.111153 1.352295 15 1 0 2.661712 1.119742 1.362275 16 1 0 1.245782 0.681730 2.320426 17 1 0 1.779709 3.059033 -1.439056 18 1 0 2.673789 0.772786 -1.188588 19 8 0 1.102631 0.127600 -2.279843 20 8 0 0.266754 2.262093 -2.512419 21 6 0 0.053638 0.892557 -2.902594 22 1 0 -0.924006 0.549947 -2.535537 23 1 0 0.207915 0.834442 -3.988378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514371 0.000000 3 C 2.405688 2.604742 0.000000 4 C 1.341366 2.405651 1.514381 0.000000 5 H 1.078166 2.244826 3.444068 2.162341 0.000000 6 H 2.162359 3.444053 2.244817 1.078180 2.619196 7 C 2.496664 1.553262 2.544118 2.885192 3.320815 8 C 2.885019 2.544137 1.553325 2.496581 3.887014 9 H 3.353866 3.711126 1.107138 2.187958 4.319072 10 H 2.187956 1.107134 3.711124 3.353843 2.457272 11 C 2.860596 2.538681 1.554450 2.471428 3.858253 12 H 3.869675 3.300705 2.196520 3.442102 4.895729 13 H 3.268072 3.284912 2.183495 2.752803 4.124535 14 C 2.471327 1.554484 2.538651 2.860329 3.291466 15 H 3.442061 2.196596 3.301087 3.869662 4.226385 16 H 2.752205 2.183455 3.284441 3.267123 3.309116 17 H 3.924251 3.369614 2.219480 3.477022 4.951111 18 H 3.477039 2.219314 3.369281 3.924237 4.248700 19 O 2.950687 2.481051 3.486900 3.434892 3.453317 20 O 3.433648 3.486322 2.480760 2.949680 4.236751 21 C 3.209259 3.324168 3.324691 3.209662 3.718088 22 H 2.790038 3.381360 3.382310 2.790761 3.078819 23 H 4.284037 4.313817 4.314205 4.284368 4.710580 6 7 8 9 10 6 H 0.000000 7 C 3.887285 0.000000 8 C 3.320733 1.558644 0.000000 9 H 2.457232 3.513728 2.199683 0.000000 10 H 4.319079 2.199632 3.513725 4.816869 0.000000 11 C 3.291541 2.927679 2.482340 2.217067 3.516418 12 H 4.226530 3.321267 2.720421 2.560157 4.216534 13 H 3.309658 3.941853 3.454804 2.529175 4.187451 14 C 3.857914 2.482289 2.928074 3.516396 2.217080 15 H 4.895631 2.720768 3.322368 4.216968 2.559993 16 H 4.123373 3.454734 3.941963 4.186937 2.529340 17 H 4.248574 2.251495 1.106017 2.537513 4.280928 18 H 4.951219 1.106065 2.251584 4.280615 2.537488 19 O 4.238295 1.444096 2.382496 4.331937 2.768549 20 O 3.452256 2.382679 1.444131 2.768444 4.331337 21 C 3.718820 2.346007 2.346042 3.877639 3.876833 22 H 3.080154 2.886733 2.886977 3.915725 3.914240 23 H 4.711221 3.180684 3.180619 4.752234 4.751604 11 12 13 14 15 11 C 0.000000 12 H 1.102753 0.000000 13 H 1.104435 1.764849 0.000000 14 C 1.546586 2.195622 2.189786 0.000000 15 H 2.195630 2.330768 2.915780 1.102731 0.000000 16 H 2.189774 2.916169 2.311761 1.104457 1.764870 17 H 2.795711 2.574543 3.789822 3.410947 3.519408 18 H 3.409889 3.517422 4.479069 2.795211 2.574379 19 O 4.234523 4.695237 5.178678 3.790532 4.084128 20 O 3.790361 4.083943 4.635527 4.234470 4.696173 21 C 4.518765 5.003926 5.362007 4.518646 5.004275 22 H 4.647525 5.326903 5.321297 4.647129 5.326817 23 H 5.515918 5.892888 6.395811 5.515882 5.893386 16 17 18 19 20 16 H 0.000000 17 H 4.479995 0.000000 18 H 3.789549 2.467597 0.000000 19 O 4.635734 3.123885 2.018822 0.000000 20 O 5.178073 2.018973 3.124801 2.304092 0.000000 21 C 5.361492 3.132871 3.133265 1.439918 1.439890 22 H 5.320313 3.848098 3.848124 2.085908 2.085639 23 H 6.395428 3.730735 3.731375 2.054077 2.054289 21 22 23 21 C 0.000000 22 H 1.099045 0.000000 23 H 1.098228 1.863580 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 -0.600620 0.669891 1.470108 2 6 0 -0.723717 1.302334 0.099640 3 6 0 -0.724198 -1.302407 0.098210 4 6 0 -0.601011 -0.671474 1.469377 5 1 0 -0.522543 1.308304 2.335426 6 1 0 -0.523361 -1.310892 2.334009 7 6 0 0.427757 0.779577 -0.802279 8 6 0 0.427783 -0.779066 -0.802830 9 1 0 -0.707328 -2.408500 0.143255 10 1 0 -0.706464 2.408369 0.145856 11 6 0 -2.040291 -0.772762 -0.537155 12 1 0 -2.156150 -1.164035 -1.561628 13 1 0 -2.901928 -1.155761 0.037883 14 6 0 -2.040197 0.773824 -0.535951 15 1 0 -2.156617 1.166733 -1.559711 16 1 0 -2.901453 1.155998 0.040249 17 1 0 0.405347 -1.233139 -1.811089 18 1 0 0.404650 1.234457 -1.810212 19 8 0 1.722961 1.152016 -0.283483 20 8 0 1.722474 -1.152076 -0.283065 21 6 0 2.325597 -0.000062 0.335313 22 1 0 2.107178 -0.000048 1.412436 23 1 0 3.388578 -0.000132 0.059313 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269698 1.1689701 1.0615561 ********************************************************************** 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 -- -1.16106 -1.10572 -1.04411 -0.96524 -0.96062 Alpha occ. eigenvalues -- -0.95219 -0.85738 -0.80248 -0.77612 -0.76452 Alpha occ. eigenvalues -- -0.66413 -0.63923 -0.63774 -0.61713 -0.58689 Alpha occ. eigenvalues -- -0.55834 -0.53873 -0.51921 -0.51502 -0.50930 Alpha occ. eigenvalues -- -0.48821 -0.48548 -0.47210 -0.46959 -0.44222 Alpha occ. eigenvalues -- -0.41846 -0.41595 -0.38068 -0.37895 -0.35035 Alpha virt. eigenvalues -- 0.03701 0.06160 0.08177 0.11364 0.12286 Alpha virt. eigenvalues -- 0.12600 0.13296 0.13584 0.14172 0.14835 Alpha virt. eigenvalues -- 0.15500 0.16499 0.17155 0.19036 0.19121 Alpha virt. eigenvalues -- 0.19571 0.20029 0.20334 0.20881 0.20982 Alpha virt. eigenvalues -- 0.21279 0.22444 0.22494 0.22704 0.22743 Alpha virt. eigenvalues -- 0.23013 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159182 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122527 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122504 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159032 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854592 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854596 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.899166 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.899121 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858971 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858968 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.271158 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867848 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858617 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.271136 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.867852 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.858612 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.862680 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862643 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.483780 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.483848 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.773287 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.884066 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.865816 Mulliken charges: 1 1 C -0.159182 2 C -0.122527 3 C -0.122504 4 C -0.159032 5 H 0.145408 6 H 0.145404 7 C 0.100834 8 C 0.100879 9 H 0.141029 10 H 0.141032 11 C -0.271158 12 H 0.132152 13 H 0.141383 14 C -0.271136 15 H 0.132148 16 H 0.141388 17 H 0.137320 18 H 0.137357 19 O -0.483780 20 O -0.483848 21 C 0.226713 22 H 0.115934 23 H 0.134184 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013773 2 C 0.018506 3 C 0.018524 4 C -0.013628 7 C 0.238192 8 C 0.238199 11 C 0.002378 14 C 0.002400 19 O -0.483780 20 O -0.483848 21 C 0.476830 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2772 Y= 0.0009 Z= -0.0407 Tot= 2.2776 N-N= 3.880195578389D+02 E-N=-6.996368302783D+02 KE=-3.767613896485D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RPM6|ZDO|C9H12O2|CYY113|31-Oct-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-0.4758280076,0.3017516501,0.2070617166|C,1.035731 1243,0.209864455,0.1989414166|C,0.0925427549,2.623527209,-0.0643203998 |C,-0.9615334283,1.5447362365,0.0716322984|H,-1.0539484812,-0.60166829 89,0.3168349813|H,-2.0023580071,1.8254298225,0.0524443526|C,1.57225106 9,0.8406343371,-1.1151742925|C,1.0075467664,2.284787558,-1.2729733443| H,-0.3519296606,3.6301421915,-0.1864888358|H,1.392321685,-0.8333522458 ,0.300373115|C,0.999345312,2.5443801143,1.19574237|H,1.8182366018,3.27 9620526,1.1257301683|H,0.4097042309,2.8242911417,2.086668341|C,1.55905 98111,1.1111532146,1.3522953124|H,2.6617117528,1.1197416554,1.36227514 96|H,1.2457817918,0.6817299421,2.3204263584|H,1.7797089223,3.059032514 3,-1.4390560668|H,2.673789219,0.7727863135,-1.1885883872|O,1.102630617 5,0.1275997992,-2.2798428128|O,0.2667540757,2.2620927178,-2.5124191579 |C,0.0536381464,0.8925565029,-2.9025936402|H,-0.9240063542,0.549946936 4,-2.53553685|H,0.2079147081,0.8344417569,-3.988377613||Version=EM64W- G09RevD.01|State=1-A|HF=-0.1140573|RMSD=2.655e-009|RMSF=1.519e-005|Dip ole=0.1005827,0.135104,0.8801071|PG=C01 [X(C9H12O2)]||@ WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE, BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER. -- LEO BURNETT (AD AGENCY HEAD) Job cpu time: 0 days 0 hours 1 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 22:50:34 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\endo rerun\product_min.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4758280076,0.3017516501,0.2070617166 C,0,1.0357311243,0.209864455,0.1989414166 C,0,0.0925427549,2.623527209,-0.0643203998 C,0,-0.9615334283,1.5447362365,0.0716322984 H,0,-1.0539484812,-0.6016682989,0.3168349813 H,0,-2.0023580071,1.8254298225,0.0524443526 C,0,1.572251069,0.8406343371,-1.1151742925 C,0,1.0075467664,2.284787558,-1.2729733443 H,0,-0.3519296606,3.6301421915,-0.1864888358 H,0,1.392321685,-0.8333522458,0.300373115 C,0,0.999345312,2.5443801143,1.19574237 H,0,1.8182366018,3.279620526,1.1257301683 H,0,0.4097042309,2.8242911417,2.086668341 C,0,1.5590598111,1.1111532146,1.3522953124 H,0,2.6617117528,1.1197416554,1.3622751496 H,0,1.2457817918,0.6817299421,2.3204263584 H,0,1.7797089223,3.0590325143,-1.4390560668 H,0,2.673789219,0.7727863135,-1.1885883872 O,0,1.1026306175,0.1275997992,-2.2798428128 O,0,0.2667540757,2.2620927178,-2.5124191579 C,0,0.0536381464,0.8925565029,-2.9025936402 H,0,-0.9240063542,0.5499469364,-2.53553685 H,0,0.2079147081,0.8344417569,-3.988377613 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3414 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0782 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5533 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.1071 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.5545 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5144 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.5533 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1071 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.5544 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0782 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.5586 calculate D2E/DX2 analytically ! ! R13 R(7,18) 1.1061 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4441 calculate D2E/DX2 analytically ! ! R15 R(8,17) 1.106 calculate D2E/DX2 analytically ! ! R16 R(8,20) 1.4441 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.1028 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.1044 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5466 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.1027 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.1045 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4399 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4399 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.099 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.6523 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.0069 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 126.3408 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 108.9456 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 112.2203 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 107.2699 calculate D2E/DX2 analytically ! ! A7 A(7,2,10) 110.4205 calculate D2E/DX2 analytically ! ! A8 A(7,2,14) 106.0204 calculate D2E/DX2 analytically ! ! A9 A(10,2,14) 111.7106 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 108.9364 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 112.2196 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 107.2775 calculate D2E/DX2 analytically ! ! A13 A(8,3,9) 110.4199 calculate D2E/DX2 analytically ! ! A14 A(8,3,11) 106.0221 calculate D2E/DX2 analytically ! ! A15 A(9,3,11) 111.7118 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.6544 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 126.3414 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.0042 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.6803 calculate D2E/DX2 analytically ! ! A20 A(2,7,18) 112.0395 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 111.6841 calculate D2E/DX2 analytically ! ! A22 A(8,7,18) 114.2638 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 104.9524 calculate D2E/DX2 analytically ! ! A24 A(18,7,19) 103.8895 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 109.6759 calculate D2E/DX2 analytically ! ! A26 A(3,8,17) 112.0513 calculate D2E/DX2 analytically ! ! A27 A(3,8,20) 111.6588 calculate D2E/DX2 analytically ! ! A28 A(7,8,17) 114.2595 calculate D2E/DX2 analytically ! ! A29 A(7,8,20) 104.9622 calculate D2E/DX2 analytically ! ! A30 A(17,8,20) 103.9012 calculate D2E/DX2 analytically ! ! A31 A(3,11,12) 110.3518 calculate D2E/DX2 analytically ! ! A32 A(3,11,13) 109.2419 calculate D2E/DX2 analytically ! ! A33 A(3,11,14) 109.8987 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 106.1822 calculate D2E/DX2 analytically ! ! A35 A(12,11,14) 110.8268 calculate D2E/DX2 analytically ! ! A36 A(13,11,14) 110.2688 calculate D2E/DX2 analytically ! ! A37 A(2,14,11) 109.8989 calculate D2E/DX2 analytically ! ! A38 A(2,14,15) 110.3567 calculate D2E/DX2 analytically ! ! A39 A(2,14,16) 109.2353 calculate D2E/DX2 analytically ! ! A40 A(11,14,15) 110.8288 calculate D2E/DX2 analytically ! ! A41 A(11,14,16) 110.2666 calculate D2E/DX2 analytically ! ! A42 A(15,14,16) 106.1841 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 108.8691 calculate D2E/DX2 analytically ! ! A44 A(8,20,21) 108.871 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.2765 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.7542 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 107.2858 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.7345 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 107.3042 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.0183 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -56.69 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -179.2858 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 57.6581 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 123.304 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,10) 0.7082 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,14) -122.3479 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0116 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 179.997 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -179.9818 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0035 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 53.7467 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,18) -178.2555 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -62.1728 calculate D2E/DX2 analytically ! ! D14 D(10,2,7,8) 177.4187 calculate D2E/DX2 analytically ! ! D15 D(10,2,7,18) -54.5835 calculate D2E/DX2 analytically ! ! D16 D(10,2,7,19) 61.4992 calculate D2E/DX2 analytically ! ! D17 D(14,2,7,8) -61.4116 calculate D2E/DX2 analytically ! ! D18 D(14,2,7,18) 66.5861 calculate D2E/DX2 analytically ! ! D19 D(14,2,7,19) -177.3312 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,11) -54.7702 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,15) -177.294 calculate D2E/DX2 analytically ! ! D22 D(1,2,14,16) 66.3253 calculate D2E/DX2 analytically ! ! D23 D(7,2,14,11) 61.5253 calculate D2E/DX2 analytically ! ! D24 D(7,2,14,15) -60.9985 calculate D2E/DX2 analytically ! ! D25 D(7,2,14,16) -177.3792 calculate D2E/DX2 analytically ! ! D26 D(10,2,14,11) -178.1403 calculate D2E/DX2 analytically ! ! D27 D(10,2,14,15) 59.3359 calculate D2E/DX2 analytically ! ! D28 D(10,2,14,16) -57.0448 calculate D2E/DX2 analytically ! ! D29 D(8,3,4,1) 56.6825 calculate D2E/DX2 analytically ! ! D30 D(8,3,4,6) -123.3039 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 179.2707 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,6) -0.7158 calculate D2E/DX2 analytically ! ! D33 D(11,3,4,1) -57.667 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,6) 122.3465 calculate D2E/DX2 analytically ! ! D35 D(4,3,8,7) -53.7851 calculate D2E/DX2 analytically ! ! D36 D(4,3,8,17) 178.2173 calculate D2E/DX2 analytically ! ! D37 D(4,3,8,20) 62.1288 calculate D2E/DX2 analytically ! ! D38 D(9,3,8,7) -177.4496 calculate D2E/DX2 analytically ! ! D39 D(9,3,8,17) 54.5528 calculate D2E/DX2 analytically ! ! D40 D(9,3,8,20) -61.5358 calculate D2E/DX2 analytically ! ! D41 D(11,3,8,7) 61.3786 calculate D2E/DX2 analytically ! ! D42 D(11,3,8,17) -66.619 calculate D2E/DX2 analytically ! ! D43 D(11,3,8,20) 177.2925 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 177.2505 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,13) -66.3699 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,14) 54.7325 calculate D2E/DX2 analytically ! ! D47 D(8,3,11,12) 60.961 calculate D2E/DX2 analytically ! ! D48 D(8,3,11,13) 177.3406 calculate D2E/DX2 analytically ! ! D49 D(8,3,11,14) -61.557 calculate D2E/DX2 analytically ! ! D50 D(9,3,11,12) -59.3745 calculate D2E/DX2 analytically ! ! D51 D(9,3,11,13) 57.0051 calculate D2E/DX2 analytically ! ! D52 D(9,3,11,14) 178.1075 calculate D2E/DX2 analytically ! ! D53 D(2,7,8,3) 0.0284 calculate D2E/DX2 analytically ! ! D54 D(2,7,8,17) 126.7897 calculate D2E/DX2 analytically ! ! D55 D(2,7,8,20) -120.0563 calculate D2E/DX2 analytically ! ! D56 D(18,7,8,3) -126.7242 calculate D2E/DX2 analytically ! ! D57 D(18,7,8,17) 0.0372 calculate D2E/DX2 analytically ! ! D58 D(18,7,8,20) 113.1912 calculate D2E/DX2 analytically ! ! D59 D(19,7,8,3) 120.1397 calculate D2E/DX2 analytically ! ! D60 D(19,7,8,17) -113.0989 calculate D2E/DX2 analytically ! ! D61 D(19,7,8,20) 0.055 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 103.8513 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -14.9197 calculate D2E/DX2 analytically ! ! D64 D(18,7,19,21) -135.1973 calculate D2E/DX2 analytically ! ! D65 D(3,8,20,21) -103.9295 calculate D2E/DX2 analytically ! ! D66 D(7,8,20,21) 14.8288 calculate D2E/DX2 analytically ! ! D67 D(17,8,20,21) 135.1112 calculate D2E/DX2 analytically ! ! D68 D(3,11,14,2) 0.0266 calculate D2E/DX2 analytically ! ! D69 D(3,11,14,15) 122.2708 calculate D2E/DX2 analytically ! ! D70 D(3,11,14,16) -120.4473 calculate D2E/DX2 analytically ! ! D71 D(12,11,14,2) -122.2099 calculate D2E/DX2 analytically ! ! D72 D(12,11,14,15) 0.0342 calculate D2E/DX2 analytically ! ! D73 D(12,11,14,16) 117.3162 calculate D2E/DX2 analytically ! ! D74 D(13,11,14,2) 120.5102 calculate D2E/DX2 analytically ! ! D75 D(13,11,14,15) -117.2457 calculate D2E/DX2 analytically ! ! D76 D(13,11,14,16) 0.0363 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) 24.4389 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) -94.1558 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) 138.9822 calculate D2E/DX2 analytically ! ! D80 D(8,20,21,19) -24.4 calculate D2E/DX2 analytically ! ! D81 D(8,20,21,22) 94.2076 calculate D2E/DX2 analytically ! ! D82 D(8,20,21,23) -138.9309 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 -0.475828 0.301752 0.207062 2 6 0 1.035731 0.209864 0.198941 3 6 0 0.092543 2.623527 -0.064320 4 6 0 -0.961533 1.544736 0.071632 5 1 0 -1.053948 -0.601668 0.316835 6 1 0 -2.002358 1.825430 0.052444 7 6 0 1.572251 0.840634 -1.115174 8 6 0 1.007547 2.284788 -1.272973 9 1 0 -0.351930 3.630142 -0.186489 10 1 0 1.392322 -0.833352 0.300373 11 6 0 0.999345 2.544380 1.195742 12 1 0 1.818237 3.279621 1.125730 13 1 0 0.409704 2.824291 2.086668 14 6 0 1.559060 1.111153 1.352295 15 1 0 2.661712 1.119742 1.362275 16 1 0 1.245782 0.681730 2.320426 17 1 0 1.779709 3.059033 -1.439056 18 1 0 2.673789 0.772786 -1.188588 19 8 0 1.102631 0.127600 -2.279843 20 8 0 0.266754 2.262093 -2.512419 21 6 0 0.053638 0.892557 -2.902594 22 1 0 -0.924006 0.549947 -2.535537 23 1 0 0.207915 0.834442 -3.988378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514371 0.000000 3 C 2.405688 2.604742 0.000000 4 C 1.341366 2.405651 1.514381 0.000000 5 H 1.078166 2.244826 3.444068 2.162341 0.000000 6 H 2.162359 3.444053 2.244817 1.078180 2.619196 7 C 2.496664 1.553262 2.544118 2.885192 3.320815 8 C 2.885019 2.544137 1.553325 2.496581 3.887014 9 H 3.353866 3.711126 1.107138 2.187958 4.319072 10 H 2.187956 1.107134 3.711124 3.353843 2.457272 11 C 2.860596 2.538681 1.554450 2.471428 3.858253 12 H 3.869675 3.300705 2.196520 3.442102 4.895729 13 H 3.268072 3.284912 2.183495 2.752803 4.124535 14 C 2.471327 1.554484 2.538651 2.860329 3.291466 15 H 3.442061 2.196596 3.301087 3.869662 4.226385 16 H 2.752205 2.183455 3.284441 3.267123 3.309116 17 H 3.924251 3.369614 2.219480 3.477022 4.951111 18 H 3.477039 2.219314 3.369281 3.924237 4.248700 19 O 2.950687 2.481051 3.486900 3.434892 3.453317 20 O 3.433648 3.486322 2.480760 2.949680 4.236751 21 C 3.209259 3.324168 3.324691 3.209662 3.718088 22 H 2.790038 3.381360 3.382310 2.790761 3.078819 23 H 4.284037 4.313817 4.314205 4.284368 4.710580 6 7 8 9 10 6 H 0.000000 7 C 3.887285 0.000000 8 C 3.320733 1.558644 0.000000 9 H 2.457232 3.513728 2.199683 0.000000 10 H 4.319079 2.199632 3.513725 4.816869 0.000000 11 C 3.291541 2.927679 2.482340 2.217067 3.516418 12 H 4.226530 3.321267 2.720421 2.560157 4.216534 13 H 3.309658 3.941853 3.454804 2.529175 4.187451 14 C 3.857914 2.482289 2.928074 3.516396 2.217080 15 H 4.895631 2.720768 3.322368 4.216968 2.559993 16 H 4.123373 3.454734 3.941963 4.186937 2.529340 17 H 4.248574 2.251495 1.106017 2.537513 4.280928 18 H 4.951219 1.106065 2.251584 4.280615 2.537488 19 O 4.238295 1.444096 2.382496 4.331937 2.768549 20 O 3.452256 2.382679 1.444131 2.768444 4.331337 21 C 3.718820 2.346007 2.346042 3.877639 3.876833 22 H 3.080154 2.886733 2.886977 3.915725 3.914240 23 H 4.711221 3.180684 3.180619 4.752234 4.751604 11 12 13 14 15 11 C 0.000000 12 H 1.102753 0.000000 13 H 1.104435 1.764849 0.000000 14 C 1.546586 2.195622 2.189786 0.000000 15 H 2.195630 2.330768 2.915780 1.102731 0.000000 16 H 2.189774 2.916169 2.311761 1.104457 1.764870 17 H 2.795711 2.574543 3.789822 3.410947 3.519408 18 H 3.409889 3.517422 4.479069 2.795211 2.574379 19 O 4.234523 4.695237 5.178678 3.790532 4.084128 20 O 3.790361 4.083943 4.635527 4.234470 4.696173 21 C 4.518765 5.003926 5.362007 4.518646 5.004275 22 H 4.647525 5.326903 5.321297 4.647129 5.326817 23 H 5.515918 5.892888 6.395811 5.515882 5.893386 16 17 18 19 20 16 H 0.000000 17 H 4.479995 0.000000 18 H 3.789549 2.467597 0.000000 19 O 4.635734 3.123885 2.018822 0.000000 20 O 5.178073 2.018973 3.124801 2.304092 0.000000 21 C 5.361492 3.132871 3.133265 1.439918 1.439890 22 H 5.320313 3.848098 3.848124 2.085908 2.085639 23 H 6.395428 3.730735 3.731375 2.054077 2.054289 21 22 23 21 C 0.000000 22 H 1.099045 0.000000 23 H 1.098228 1.863580 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 -0.600620 0.669891 1.470108 2 6 0 -0.723717 1.302334 0.099640 3 6 0 -0.724198 -1.302407 0.098210 4 6 0 -0.601011 -0.671474 1.469377 5 1 0 -0.522543 1.308304 2.335426 6 1 0 -0.523361 -1.310892 2.334009 7 6 0 0.427757 0.779577 -0.802279 8 6 0 0.427783 -0.779066 -0.802830 9 1 0 -0.707328 -2.408500 0.143255 10 1 0 -0.706464 2.408369 0.145856 11 6 0 -2.040291 -0.772762 -0.537155 12 1 0 -2.156150 -1.164035 -1.561628 13 1 0 -2.901928 -1.155761 0.037883 14 6 0 -2.040197 0.773824 -0.535951 15 1 0 -2.156617 1.166733 -1.559711 16 1 0 -2.901453 1.155998 0.040249 17 1 0 0.405347 -1.233139 -1.811089 18 1 0 0.404650 1.234457 -1.810212 19 8 0 1.722961 1.152016 -0.283483 20 8 0 1.722474 -1.152076 -0.283065 21 6 0 2.325597 -0.000062 0.335313 22 1 0 2.107178 -0.000048 1.412436 23 1 0 3.388578 -0.000132 0.059313 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269698 1.1689701 1.0615561 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 388.0195578389 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\endo rerun\product_min.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) = -0.114057326432 A.U. after 2 cycles NFock= 1 Conv=0.46D-09 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=1.90D-01 Max=2.32D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.27D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.56D-03 Max=4.57D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.36D-04 Max=4.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=9.84D-05 Max=6.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.52D-05 Max=8.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.41D-06 Max=1.33D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=3.29D-07 Max=1.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=3.89D-08 Max=2.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.19D-09 Max=4.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16106 -1.10572 -1.04411 -0.96524 -0.96062 Alpha occ. eigenvalues -- -0.95219 -0.85738 -0.80248 -0.77612 -0.76452 Alpha occ. eigenvalues -- -0.66413 -0.63923 -0.63774 -0.61713 -0.58689 Alpha occ. eigenvalues -- -0.55834 -0.53873 -0.51921 -0.51502 -0.50930 Alpha occ. eigenvalues -- -0.48821 -0.48548 -0.47210 -0.46959 -0.44222 Alpha occ. eigenvalues -- -0.41846 -0.41595 -0.38068 -0.37895 -0.35035 Alpha virt. eigenvalues -- 0.03701 0.06160 0.08177 0.11364 0.12286 Alpha virt. eigenvalues -- 0.12600 0.13296 0.13584 0.14172 0.14835 Alpha virt. eigenvalues -- 0.15500 0.16499 0.17155 0.19036 0.19121 Alpha virt. eigenvalues -- 0.19571 0.20029 0.20334 0.20881 0.20982 Alpha virt. eigenvalues -- 0.21279 0.22444 0.22494 0.22704 0.22743 Alpha virt. eigenvalues -- 0.23013 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159182 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122527 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122504 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159032 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854592 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854596 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.899166 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.899121 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858971 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858968 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.271158 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867848 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858617 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.271136 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.867852 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.858612 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.862680 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862643 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.483780 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.483848 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.773287 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.884066 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.865816 Mulliken charges: 1 1 C -0.159182 2 C -0.122527 3 C -0.122504 4 C -0.159032 5 H 0.145408 6 H 0.145404 7 C 0.100834 8 C 0.100879 9 H 0.141029 10 H 0.141032 11 C -0.271158 12 H 0.132152 13 H 0.141383 14 C -0.271136 15 H 0.132148 16 H 0.141388 17 H 0.137320 18 H 0.137357 19 O -0.483780 20 O -0.483848 21 C 0.226713 22 H 0.115934 23 H 0.134184 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013773 2 C 0.018506 3 C 0.018524 4 C -0.013628 7 C 0.238192 8 C 0.238199 11 C 0.002378 14 C 0.002400 19 O -0.483780 20 O -0.483848 21 C 0.476830 APT charges: 1 1 C -0.180228 2 C -0.121342 3 C -0.121267 4 C -0.180035 5 H 0.162885 6 H 0.162875 7 C 0.267624 8 C 0.267544 9 H 0.125635 10 H 0.125639 11 C -0.278406 12 H 0.128523 13 H 0.137296 14 C -0.278364 15 H 0.128524 16 H 0.137283 17 H 0.093262 18 H 0.093330 19 O -0.648329 20 O -0.648297 21 C 0.472341 22 H 0.044635 23 H 0.108848 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017343 2 C 0.004297 3 C 0.004368 4 C -0.017160 7 C 0.360954 8 C 0.360805 11 C -0.012587 14 C -0.012557 19 O -0.648329 20 O -0.648297 21 C 0.625824 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2772 Y= 0.0009 Z= -0.0407 Tot= 2.2776 N-N= 3.880195578389D+02 E-N=-6.996368302788D+02 KE=-3.767613896521D+01 Exact polarizability: 67.207 0.006 75.389 4.157 0.002 58.120 Approx polarizability: 46.587 0.006 61.817 5.056 0.003 43.059 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 --- -3.3863 -2.3651 -1.4314 -0.0031 0.0429 0.3111 Low frequencies --- 101.3679 184.9275 224.1336 Diagonal vibrational polarizability: 11.8191583 6.1710888 12.4107756 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 101.3679 184.9275 224.1336 Red. masses -- 4.5759 2.5956 1.8993 Frc consts -- 0.0277 0.0523 0.0562 IR Inten -- 0.3347 7.2193 0.0617 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.12 -0.03 0.11 0.00 -0.04 -0.02 -0.08 0.01 2 6 -0.07 0.03 -0.07 0.02 0.00 -0.04 0.01 -0.02 0.03 3 6 0.07 0.03 0.07 0.02 0.00 -0.04 -0.01 -0.02 -0.03 4 6 0.06 0.12 0.03 0.11 0.00 -0.04 0.02 -0.08 -0.01 5 1 -0.11 0.17 -0.06 0.17 0.00 -0.05 -0.05 -0.10 0.03 6 1 0.11 0.17 0.06 0.17 0.00 -0.05 0.05 -0.10 -0.03 7 6 0.03 0.05 0.05 0.00 0.00 -0.07 0.01 0.04 0.01 8 6 -0.03 0.05 -0.05 0.00 0.00 -0.07 -0.01 0.04 -0.01 9 1 0.14 0.04 0.13 0.02 0.00 -0.04 0.01 -0.02 -0.10 10 1 -0.14 0.04 -0.13 0.02 0.00 -0.04 -0.01 -0.02 0.10 11 6 0.00 -0.08 0.11 -0.02 0.00 0.06 -0.08 0.01 0.14 12 1 -0.09 -0.22 0.17 -0.09 0.00 0.06 -0.35 -0.17 0.24 13 1 0.06 0.00 0.24 0.02 0.00 0.12 0.01 0.21 0.41 14 6 0.00 -0.08 -0.11 -0.02 0.00 0.06 0.08 0.01 -0.14 15 1 0.09 -0.22 -0.17 -0.09 0.00 0.06 0.35 -0.17 -0.24 16 1 -0.06 0.00 -0.24 0.02 0.00 0.12 -0.01 0.21 -0.41 17 1 -0.18 0.11 -0.07 0.02 -0.02 -0.06 0.01 0.06 -0.02 18 1 0.18 0.11 0.07 0.02 0.02 -0.06 -0.01 0.06 0.02 19 8 -0.03 -0.03 0.27 0.00 -0.02 -0.03 0.03 0.02 -0.04 20 8 0.03 -0.03 -0.27 0.00 0.02 -0.03 -0.04 0.02 0.04 21 6 0.00 -0.16 0.00 -0.21 0.00 0.22 0.00 0.03 0.00 22 1 0.00 -0.40 0.00 -0.58 0.00 0.14 0.00 0.08 0.00 23 1 0.00 -0.07 0.00 -0.11 0.00 0.60 0.00 -0.01 0.00 4 5 6 A A A Frequencies -- 238.8415 317.5393 352.4857 Red. masses -- 4.0547 4.6104 2.7528 Frc consts -- 0.1363 0.2739 0.2015 IR Inten -- 13.6956 0.7901 1.9273 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.11 -0.05 0.06 0.03 0.13 0.00 0.07 2 6 -0.03 0.00 -0.10 -0.07 0.04 0.03 -0.03 0.00 0.09 3 6 -0.03 0.00 -0.10 0.07 0.04 -0.03 -0.03 0.00 0.09 4 6 0.17 0.00 -0.11 0.05 0.06 -0.03 0.13 0.00 0.07 5 1 0.36 0.00 -0.13 -0.12 0.04 0.04 0.33 0.00 0.06 6 1 0.36 0.00 -0.13 0.12 0.04 -0.04 0.33 0.00 0.06 7 6 0.00 0.00 -0.05 0.05 0.19 0.06 -0.08 0.01 0.03 8 6 0.00 0.00 -0.05 -0.05 0.19 -0.06 -0.08 -0.01 0.03 9 1 -0.04 0.00 -0.11 0.26 0.04 -0.02 -0.06 0.00 0.13 10 1 -0.04 0.00 -0.11 -0.26 0.04 0.02 -0.06 0.00 0.13 11 6 -0.07 0.00 0.02 0.04 -0.15 -0.04 0.09 0.00 -0.14 12 1 -0.17 0.00 0.03 0.12 -0.12 -0.07 0.33 0.01 -0.18 13 1 -0.02 0.00 0.10 0.05 -0.26 -0.11 -0.04 -0.01 -0.36 14 6 -0.07 0.00 0.02 -0.04 -0.15 0.04 0.09 0.00 -0.14 15 1 -0.17 0.00 0.03 -0.12 -0.12 0.07 0.33 -0.01 -0.18 16 1 -0.02 0.00 0.11 -0.05 -0.26 0.10 -0.04 0.01 -0.36 17 1 0.13 -0.01 -0.04 -0.03 0.31 -0.11 -0.12 0.00 0.03 18 1 0.13 0.01 -0.04 0.03 0.31 0.11 -0.12 0.00 0.03 19 8 -0.11 0.03 0.21 0.20 -0.05 -0.12 -0.08 0.00 -0.01 20 8 -0.11 -0.03 0.21 -0.20 -0.05 0.12 -0.08 0.00 -0.01 21 6 0.07 0.00 -0.04 0.00 -0.11 0.00 -0.08 0.00 -0.02 22 1 0.43 0.00 0.04 0.00 0.02 0.00 -0.07 0.00 -0.02 23 1 -0.02 0.00 -0.38 0.00 -0.31 0.00 -0.09 0.00 -0.03 7 8 9 A A A Frequencies -- 375.9412 457.2692 527.6917 Red. masses -- 3.3032 4.1012 3.5177 Frc consts -- 0.2751 0.5052 0.5771 IR Inten -- 0.3356 3.0865 0.1489 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.02 -0.04 -0.07 0.00 0.03 0.13 0.12 0.10 2 6 0.08 -0.03 -0.04 0.17 0.02 0.01 -0.08 0.06 0.13 3 6 -0.08 -0.03 0.04 0.17 -0.02 0.01 0.08 0.06 -0.13 4 6 -0.23 -0.02 0.04 -0.07 0.00 0.03 -0.13 0.12 -0.10 5 1 0.58 0.00 -0.09 -0.43 0.00 0.06 0.41 0.02 0.14 6 1 -0.58 0.00 0.09 -0.43 0.00 0.06 -0.41 0.02 -0.14 7 6 0.07 0.06 -0.04 -0.01 0.00 -0.15 -0.11 -0.02 0.07 8 6 -0.07 0.06 0.04 -0.01 0.00 -0.15 0.11 -0.02 -0.07 9 1 0.03 -0.03 0.03 0.27 -0.02 0.03 0.13 0.06 -0.05 10 1 -0.03 -0.03 -0.03 0.27 0.02 0.03 -0.13 0.06 0.05 11 6 -0.06 -0.11 -0.01 0.18 -0.01 0.07 0.00 -0.03 0.00 12 1 -0.05 -0.11 -0.01 0.12 0.00 0.07 -0.21 -0.08 0.05 13 1 -0.10 -0.07 -0.04 0.19 0.01 0.10 0.12 -0.03 0.20 14 6 0.06 -0.11 0.01 0.18 0.01 0.07 0.00 -0.03 0.00 15 1 0.05 -0.11 0.01 0.12 0.00 0.07 0.21 -0.08 -0.05 16 1 0.10 -0.08 0.04 0.19 -0.01 0.10 -0.12 -0.03 -0.20 17 1 -0.13 0.04 0.04 -0.01 -0.03 -0.13 0.23 0.04 -0.10 18 1 0.13 0.04 -0.04 -0.01 0.03 -0.13 -0.23 0.04 0.10 19 8 0.05 0.08 0.05 -0.15 0.04 0.06 -0.10 -0.09 -0.04 20 8 -0.05 0.08 -0.05 -0.15 -0.04 0.06 0.10 -0.09 0.04 21 6 0.00 0.03 0.00 -0.12 0.00 -0.06 0.00 -0.02 0.00 22 1 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 -0.02 0.00 23 1 0.00 -0.03 0.00 -0.15 0.00 -0.18 0.00 0.13 0.00 10 11 12 A A A Frequencies -- 589.2024 621.6345 689.9425 Red. masses -- 4.2538 6.6803 6.7945 Frc consts -- 0.8701 1.5210 1.9056 IR Inten -- 0.1711 2.2269 0.1015 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.14 -0.14 -0.02 0.01 -0.24 0.00 0.00 0.00 2 6 -0.15 0.02 -0.09 -0.01 0.36 0.00 -0.01 -0.03 -0.01 3 6 0.15 0.01 0.09 -0.01 -0.36 0.00 -0.01 0.03 -0.01 4 6 -0.08 -0.14 0.14 -0.02 -0.01 -0.24 0.00 0.00 0.00 5 1 0.36 -0.06 -0.21 0.05 -0.19 -0.08 0.08 0.01 -0.02 6 1 -0.36 -0.06 0.21 0.05 0.19 -0.08 0.08 -0.01 -0.02 7 6 -0.05 0.09 -0.04 -0.09 0.05 0.19 0.13 0.07 0.10 8 6 0.05 0.09 0.04 -0.09 -0.05 0.19 0.13 -0.07 0.10 9 1 0.17 0.01 -0.08 -0.04 -0.34 0.01 -0.08 0.02 -0.02 10 1 -0.17 0.01 0.08 -0.04 0.34 0.01 -0.08 -0.02 -0.02 11 6 0.17 0.13 0.08 0.13 -0.04 0.07 -0.03 0.01 -0.01 12 1 0.24 0.06 0.10 0.02 0.06 0.05 -0.09 -0.03 0.01 13 1 0.21 0.06 0.11 0.08 0.09 0.08 0.01 0.02 0.06 14 6 -0.17 0.13 -0.08 0.13 0.04 0.07 -0.03 -0.01 -0.01 15 1 -0.24 0.06 -0.10 0.02 -0.06 0.05 -0.09 0.03 0.01 16 1 -0.21 0.06 -0.11 0.08 -0.09 0.08 0.01 -0.02 0.06 17 1 0.00 0.11 0.03 -0.09 0.19 0.07 -0.06 0.16 0.00 18 1 0.00 0.11 -0.03 -0.09 -0.19 0.07 -0.06 -0.16 0.00 19 8 -0.01 -0.06 -0.03 -0.01 -0.01 -0.02 0.05 0.36 0.01 20 8 0.01 -0.06 0.03 -0.01 0.01 -0.02 0.05 -0.36 0.02 21 6 0.00 -0.07 0.00 -0.02 0.00 -0.01 -0.22 0.00 -0.20 22 1 0.00 -0.04 0.00 -0.02 0.00 -0.01 -0.59 0.00 -0.26 23 1 0.00 -0.01 0.00 -0.02 0.00 -0.01 -0.17 0.00 0.11 13 14 15 A A A Frequencies -- 753.8128 787.0456 834.8246 Red. masses -- 5.4732 1.2791 1.4773 Frc consts -- 1.8324 0.4668 0.6066 IR Inten -- 0.6037 21.4341 55.5430 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.06 0.02 0.00 -0.03 -0.12 0.00 0.01 2 6 0.09 0.12 -0.02 -0.01 0.02 0.01 -0.02 0.01 0.01 3 6 -0.09 0.12 0.02 -0.01 -0.02 0.01 -0.02 -0.01 0.01 4 6 0.02 -0.06 0.06 0.02 0.00 -0.03 -0.12 0.00 0.01 5 1 -0.27 -0.07 -0.02 -0.16 -0.03 0.01 0.67 -0.01 -0.06 6 1 0.27 -0.07 0.02 -0.16 0.03 0.01 0.67 0.01 -0.06 7 6 -0.05 0.20 -0.19 0.01 0.01 -0.03 0.02 0.00 -0.06 8 6 0.05 0.20 0.19 0.01 -0.01 -0.03 0.02 0.00 -0.06 9 1 0.04 0.11 -0.15 0.00 -0.01 -0.01 0.06 -0.01 0.01 10 1 -0.04 0.11 0.15 0.00 0.02 -0.01 0.06 0.01 0.01 11 6 -0.14 -0.08 -0.04 -0.05 0.00 0.08 0.03 -0.01 0.04 12 1 -0.08 -0.07 -0.05 0.36 0.29 -0.11 0.08 0.09 0.00 13 1 -0.21 -0.04 -0.14 -0.17 -0.29 -0.35 0.00 -0.04 -0.04 14 6 0.14 -0.08 0.04 -0.05 0.00 0.08 0.03 0.01 0.04 15 1 0.08 -0.06 0.05 0.36 -0.29 -0.11 0.08 -0.09 0.00 16 1 0.21 -0.04 0.14 -0.17 0.29 -0.35 0.00 0.04 -0.04 17 1 0.04 0.16 0.21 0.04 -0.03 -0.02 0.03 -0.07 -0.02 18 1 -0.04 0.16 -0.21 0.04 0.03 -0.02 0.03 0.07 -0.02 19 8 -0.17 -0.12 -0.03 0.01 0.01 0.01 0.01 0.00 0.01 20 8 0.17 -0.12 0.03 0.01 -0.01 0.01 0.01 0.00 0.01 21 6 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.04 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 23 1 0.00 0.32 0.00 0.01 0.00 0.01 0.01 0.00 0.02 16 17 18 A A A Frequencies -- 893.5654 912.3964 924.6677 Red. masses -- 2.9526 2.4797 3.2016 Frc consts -- 1.3890 1.2162 1.6129 IR Inten -- 31.0827 17.3810 12.7603 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.13 -0.02 0.00 -0.03 -0.01 -0.09 -0.08 2 6 0.03 0.03 -0.03 0.07 -0.10 -0.07 -0.01 0.26 0.02 3 6 -0.03 0.03 0.03 0.07 0.10 -0.07 0.01 0.26 -0.02 4 6 0.02 -0.03 0.13 -0.02 0.00 -0.03 0.01 -0.09 0.08 5 1 0.07 0.12 -0.24 0.13 0.09 -0.12 0.01 -0.21 0.03 6 1 -0.07 0.12 0.24 0.13 -0.10 -0.12 -0.01 -0.21 -0.03 7 6 -0.03 -0.03 0.21 -0.01 -0.13 0.15 -0.01 -0.10 0.02 8 6 0.03 -0.03 -0.21 -0.01 0.13 0.15 0.01 -0.10 -0.02 9 1 0.00 0.05 0.04 0.27 0.09 -0.25 -0.04 0.22 -0.03 10 1 0.00 0.05 -0.04 0.27 -0.09 -0.25 0.04 0.22 0.03 11 6 -0.09 -0.01 0.02 0.01 0.00 0.03 0.00 -0.06 -0.03 12 1 0.13 0.01 -0.02 0.08 0.15 -0.05 -0.08 -0.16 0.02 13 1 -0.25 0.04 -0.22 0.08 -0.22 -0.03 0.12 -0.18 0.08 14 6 0.09 -0.01 -0.02 0.01 -0.01 0.03 0.00 -0.06 0.03 15 1 -0.13 0.01 0.02 0.08 -0.15 -0.05 0.08 -0.16 -0.02 16 1 0.25 0.04 0.22 0.08 0.21 -0.03 -0.12 -0.18 -0.08 17 1 0.06 0.24 -0.29 -0.11 0.39 0.00 0.01 -0.41 0.11 18 1 -0.06 0.24 0.29 -0.11 -0.39 0.00 -0.01 -0.41 -0.11 19 8 -0.02 -0.05 -0.02 -0.06 -0.02 -0.03 0.04 0.04 0.02 20 8 0.02 -0.05 0.02 -0.06 0.02 -0.03 -0.04 0.04 -0.02 21 6 0.00 0.11 0.00 -0.02 0.00 0.01 0.00 -0.01 0.00 22 1 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 23 1 0.00 0.32 0.00 -0.05 0.00 -0.07 0.00 -0.28 0.00 19 20 21 A A A Frequencies -- 954.6360 965.6602 966.1863 Red. masses -- 1.5861 2.2646 1.8357 Frc consts -- 0.8517 1.2442 1.0097 IR Inten -- 5.6109 1.0022 0.4310 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.07 -0.01 0.00 -0.02 0.10 -0.01 0.08 2 6 0.00 0.02 -0.01 -0.06 -0.08 -0.04 0.03 0.04 -0.02 3 6 0.00 0.02 0.01 -0.06 0.08 -0.04 -0.03 0.04 0.02 4 6 0.12 0.00 -0.07 0.00 0.00 -0.02 -0.10 -0.01 -0.08 5 1 0.57 -0.10 0.07 -0.06 0.09 -0.09 -0.33 -0.19 0.24 6 1 -0.57 -0.10 -0.07 -0.07 -0.08 -0.09 0.33 -0.19 -0.24 7 6 0.00 0.00 -0.02 0.03 0.06 0.03 0.01 -0.01 0.01 8 6 0.00 0.00 0.02 0.03 -0.06 0.03 -0.01 -0.01 -0.01 9 1 -0.02 0.01 -0.01 -0.54 0.06 -0.13 -0.02 0.03 0.00 10 1 0.02 0.01 0.01 -0.54 -0.06 -0.13 0.01 0.03 0.00 11 6 -0.03 0.00 0.07 0.11 0.14 0.06 0.04 0.00 0.12 12 1 0.26 -0.03 0.02 0.07 0.18 0.02 0.41 -0.11 0.08 13 1 -0.16 -0.01 -0.17 0.08 0.11 0.04 -0.11 -0.04 -0.16 14 6 0.03 0.00 -0.07 0.11 -0.14 0.06 -0.03 0.00 -0.12 15 1 -0.26 -0.03 -0.02 0.08 -0.18 0.02 -0.41 -0.11 -0.08 16 1 0.16 -0.01 0.17 0.08 -0.11 0.04 0.12 -0.04 0.16 17 1 0.02 -0.06 0.05 0.05 -0.11 0.05 -0.09 -0.01 0.00 18 1 -0.02 -0.06 -0.05 0.05 0.11 0.05 0.09 -0.01 0.00 19 8 -0.01 0.01 0.00 -0.01 -0.03 -0.02 0.01 -0.03 0.01 20 8 0.01 0.01 0.00 -0.01 0.03 -0.02 -0.01 -0.03 -0.01 21 6 0.00 -0.03 0.00 -0.05 0.00 0.02 0.00 0.07 0.00 22 1 0.00 0.03 0.00 0.14 0.00 0.04 0.00 -0.07 0.00 23 1 0.00 -0.06 0.00 -0.09 0.00 -0.22 0.00 0.19 0.00 22 23 24 A A A Frequencies -- 988.5422 1000.1723 1034.7399 Red. masses -- 1.8846 1.7089 2.0042 Frc consts -- 1.0851 1.0072 1.2643 IR Inten -- 42.0897 14.3569 3.5283 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.02 0.01 0.00 0.00 0.01 0.02 0.15 2 6 0.00 -0.02 0.00 -0.04 -0.01 -0.01 -0.02 0.11 -0.07 3 6 0.00 -0.02 0.00 -0.04 0.01 -0.01 -0.02 -0.11 -0.07 4 6 -0.05 0.01 0.02 0.01 0.00 0.00 0.01 -0.02 0.15 5 1 -0.19 0.07 -0.04 -0.05 0.03 -0.02 0.00 0.13 0.07 6 1 0.19 0.06 0.04 -0.05 -0.03 -0.02 0.00 -0.13 0.07 7 6 -0.07 0.01 0.03 -0.05 -0.05 -0.02 0.00 -0.02 -0.04 8 6 0.07 0.01 -0.03 -0.05 0.05 -0.02 0.00 0.02 -0.04 9 1 0.04 -0.02 -0.03 -0.08 0.01 -0.10 -0.13 -0.10 -0.29 10 1 -0.04 -0.02 0.03 -0.08 -0.01 -0.10 -0.13 0.10 -0.29 11 6 -0.04 0.00 0.05 0.05 0.04 0.02 0.00 0.02 -0.01 12 1 0.16 0.02 0.01 0.03 0.04 0.01 -0.16 0.23 -0.08 13 1 -0.17 0.05 -0.14 0.00 0.09 0.00 0.01 -0.03 -0.03 14 6 0.04 0.00 -0.05 0.05 -0.04 0.02 0.00 -0.02 -0.01 15 1 -0.16 0.02 -0.01 0.03 -0.04 0.01 -0.16 -0.23 -0.08 16 1 0.17 0.05 0.14 0.00 -0.09 0.00 0.01 0.03 -0.03 17 1 0.35 -0.05 -0.01 -0.04 0.02 -0.01 0.14 0.40 -0.22 18 1 -0.35 -0.05 0.01 -0.04 -0.02 -0.01 0.14 -0.40 -0.22 19 8 -0.03 0.08 -0.01 -0.01 0.01 0.04 0.01 0.02 -0.01 20 8 0.03 0.08 0.01 -0.01 -0.01 0.04 0.01 -0.02 -0.01 21 6 0.00 -0.18 0.00 0.16 0.00 -0.10 0.01 0.00 0.04 22 1 0.00 0.23 0.00 -0.53 0.00 -0.18 0.10 0.00 0.04 23 1 0.00 -0.61 0.00 0.30 0.00 0.68 -0.01 0.00 -0.06 25 26 27 A A A Frequencies -- 1049.7607 1061.9508 1067.8163 Red. masses -- 2.2862 1.6455 1.3024 Frc consts -- 1.4844 1.0933 0.8749 IR Inten -- 2.2326 2.8836 4.5814 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 -0.01 0.00 0.00 0.01 -0.01 0.01 2 6 0.06 0.02 -0.04 0.09 0.01 0.00 -0.05 0.01 -0.01 3 6 0.06 -0.02 -0.04 -0.09 0.01 0.00 0.05 0.01 0.01 4 6 0.00 0.00 0.05 0.01 0.00 0.01 -0.01 -0.01 -0.01 5 1 0.04 0.09 -0.02 0.05 -0.02 0.01 -0.02 -0.06 0.05 6 1 0.04 -0.09 -0.02 -0.05 -0.02 -0.01 0.02 -0.06 -0.05 7 6 0.03 0.09 0.06 0.06 0.02 0.04 0.05 -0.01 0.00 8 6 0.03 -0.09 0.06 -0.06 0.02 -0.04 -0.05 -0.01 0.00 9 1 -0.03 -0.02 0.04 -0.44 0.00 0.04 0.29 0.01 0.06 10 1 -0.03 0.02 0.04 0.44 0.00 -0.04 -0.29 0.01 -0.06 11 6 -0.03 -0.03 -0.03 0.09 -0.02 0.00 -0.04 0.01 -0.01 12 1 -0.16 0.20 -0.10 0.02 -0.18 0.06 -0.04 0.10 -0.04 13 1 0.16 -0.30 0.06 0.16 -0.07 0.10 -0.04 0.02 -0.03 14 6 -0.03 0.03 -0.03 -0.09 -0.02 0.00 0.04 0.01 0.01 15 1 -0.16 -0.20 -0.10 -0.02 -0.18 -0.06 0.04 0.10 0.04 16 1 0.16 0.30 0.06 -0.16 -0.07 -0.10 0.04 0.02 0.03 17 1 0.28 -0.25 0.12 0.00 0.24 -0.12 -0.25 0.03 -0.01 18 1 0.28 0.25 0.12 0.00 0.24 0.12 0.25 0.03 0.01 19 8 -0.01 -0.10 0.03 -0.06 0.00 -0.01 -0.03 -0.04 0.02 20 8 -0.01 0.10 0.03 0.06 0.00 0.01 0.03 -0.04 -0.02 21 6 -0.08 0.00 -0.18 0.00 -0.04 0.00 0.00 0.07 0.00 22 1 -0.35 0.00 -0.18 0.00 0.45 0.00 0.00 0.68 0.00 23 1 0.00 0.00 0.12 0.00 -0.19 0.00 0.00 -0.41 0.00 28 29 30 A A A Frequencies -- 1081.5687 1086.5096 1108.8281 Red. masses -- 2.9754 1.5278 1.5177 Frc consts -- 2.0507 1.0626 1.0995 IR Inten -- 14.1665 14.3376 40.5037 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.01 0.00 -0.02 -0.01 -0.03 2 6 -0.03 0.01 -0.02 -0.02 0.02 0.02 0.07 -0.01 0.03 3 6 0.03 0.01 0.02 -0.02 -0.02 0.02 0.07 0.01 0.03 4 6 -0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.02 0.01 -0.03 5 1 -0.02 -0.12 0.09 0.01 -0.12 0.09 0.08 -0.22 0.12 6 1 0.02 -0.12 -0.09 0.01 0.12 0.09 0.08 0.22 0.12 7 6 0.19 0.01 0.10 0.09 -0.04 0.01 0.05 0.05 -0.01 8 6 -0.19 0.01 -0.10 0.09 0.04 0.01 0.05 -0.05 -0.01 9 1 0.29 0.01 0.23 0.01 -0.02 -0.19 -0.30 0.02 0.30 10 1 -0.29 0.01 -0.22 0.01 0.02 -0.19 -0.30 -0.02 0.30 11 6 0.00 0.02 -0.01 -0.02 0.02 0.02 -0.04 0.04 -0.02 12 1 -0.05 0.09 -0.03 0.20 -0.29 0.11 0.00 -0.01 0.00 13 1 0.03 0.01 0.02 -0.24 0.32 -0.11 0.08 -0.14 0.04 14 6 0.00 0.02 0.01 -0.02 -0.01 0.02 -0.04 -0.04 -0.02 15 1 0.04 0.08 0.03 0.20 0.29 0.11 0.00 0.01 0.00 16 1 -0.02 0.01 -0.02 -0.24 -0.32 -0.11 0.08 0.14 0.04 17 1 -0.06 -0.25 0.05 0.24 0.16 -0.06 -0.04 0.38 -0.20 18 1 0.06 -0.25 -0.05 0.24 -0.16 -0.06 -0.04 -0.38 -0.20 19 8 -0.09 0.06 -0.08 -0.02 -0.06 0.01 -0.05 -0.01 -0.01 20 8 0.09 0.06 0.08 -0.02 0.06 0.01 -0.05 0.01 -0.01 21 6 0.00 -0.18 0.00 -0.07 0.00 -0.09 0.07 0.00 0.02 22 1 0.00 -0.19 0.00 -0.15 0.00 -0.08 -0.06 0.00 0.00 23 1 0.00 0.56 0.00 -0.06 0.00 -0.05 0.07 0.00 0.12 31 32 33 A A A Frequencies -- 1115.2222 1115.5729 1144.4245 Red. masses -- 1.3585 1.3121 1.1289 Frc consts -- 0.9955 0.9621 0.8712 IR Inten -- 0.6798 0.9032 0.3423 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.02 -0.03 0.00 0.02 -0.01 2 6 -0.05 -0.02 -0.04 0.01 -0.01 0.05 0.01 -0.01 0.03 3 6 -0.05 0.03 -0.04 -0.01 0.00 -0.06 -0.01 -0.01 -0.03 4 6 0.00 0.01 0.01 0.00 0.02 0.03 0.00 0.02 0.01 5 1 -0.05 0.34 -0.26 -0.02 0.18 -0.13 -0.01 0.17 -0.12 6 1 -0.05 -0.36 -0.27 0.02 0.15 0.11 0.01 0.17 0.12 7 6 -0.01 0.04 0.01 0.04 -0.01 -0.01 0.04 0.00 0.01 8 6 -0.01 -0.04 0.00 -0.04 -0.01 0.01 -0.03 0.00 -0.01 9 1 0.00 0.03 0.41 -0.04 -0.02 -0.36 0.11 -0.02 -0.42 10 1 0.00 -0.03 0.38 0.04 -0.02 0.39 -0.11 -0.02 0.42 11 6 0.04 -0.08 0.03 -0.01 -0.01 0.09 0.03 0.00 -0.03 12 1 0.09 -0.12 0.04 0.01 0.32 -0.06 0.12 -0.32 0.08 13 1 -0.07 0.09 -0.03 0.12 -0.41 -0.01 -0.10 0.27 -0.04 14 6 0.04 0.08 0.04 0.01 0.00 -0.08 -0.03 0.00 0.03 15 1 0.09 0.09 0.03 0.00 0.33 0.07 -0.12 -0.32 -0.08 16 1 -0.06 -0.05 -0.03 -0.12 -0.41 0.01 0.10 0.27 0.04 17 1 0.16 0.26 -0.13 -0.03 -0.08 0.03 -0.04 -0.19 0.07 18 1 0.16 -0.25 -0.12 0.04 -0.10 -0.04 0.04 -0.19 -0.07 19 8 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 20 8 0.00 0.01 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 21 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 22 1 -0.02 0.00 -0.01 0.00 0.06 0.00 0.00 0.10 0.00 23 1 0.01 0.00 0.02 0.00 0.06 0.00 0.00 0.05 0.00 34 35 36 A A A Frequencies -- 1145.2539 1156.0254 1183.9364 Red. masses -- 4.0694 1.6995 1.4841 Frc consts -- 3.1447 1.3382 1.2256 IR Inten -- 155.2241 6.1064 2.2941 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.02 0.02 0.01 0.00 0.00 0.00 2 6 0.03 -0.04 0.02 0.12 0.02 0.00 0.05 0.03 0.01 3 6 0.03 0.04 0.02 0.12 -0.02 0.00 0.05 -0.03 0.01 4 6 -0.01 0.02 -0.04 -0.02 -0.02 0.01 0.00 0.00 0.00 5 1 0.03 -0.23 0.12 0.08 0.31 -0.22 0.01 0.20 -0.15 6 1 0.03 0.23 0.12 0.08 -0.31 -0.22 0.01 -0.20 -0.15 7 6 -0.18 -0.08 -0.05 -0.08 0.06 0.01 0.02 0.02 0.01 8 6 -0.19 0.08 -0.05 -0.08 -0.06 0.01 0.02 -0.02 0.01 9 1 -0.01 0.05 0.29 -0.19 -0.04 -0.24 0.30 0.00 0.24 10 1 -0.02 -0.05 0.29 -0.19 0.04 -0.24 0.30 0.00 0.24 11 6 0.00 0.10 -0.01 -0.06 0.04 0.00 -0.04 0.13 -0.01 12 1 -0.03 0.10 -0.02 0.27 -0.35 0.10 -0.15 0.26 -0.06 13 1 0.07 -0.02 0.03 -0.04 -0.02 -0.03 -0.21 0.34 -0.11 14 6 0.00 -0.10 -0.01 -0.06 -0.04 0.00 -0.04 -0.13 -0.01 15 1 -0.03 -0.11 -0.02 0.27 0.35 0.10 -0.15 -0.26 -0.06 16 1 0.07 0.03 0.03 -0.04 0.02 -0.03 -0.21 -0.34 -0.11 17 1 0.15 0.36 -0.16 -0.09 -0.03 -0.01 -0.08 -0.03 0.02 18 1 0.15 -0.36 -0.16 -0.09 0.03 0.00 -0.08 0.03 0.02 19 8 0.18 -0.03 0.09 0.02 0.01 0.01 -0.02 0.00 0.00 20 8 0.18 0.03 0.09 0.02 -0.01 0.01 -0.02 0.00 0.00 21 6 -0.19 0.00 -0.12 0.01 0.00 0.01 0.01 0.00 0.00 22 1 0.13 0.00 -0.03 0.06 0.00 0.02 -0.03 0.00 0.00 23 1 -0.13 0.00 -0.13 0.03 0.00 0.05 0.01 0.00 0.00 37 38 39 A A A Frequencies -- 1194.9139 1214.0986 1216.3792 Red. masses -- 1.8937 1.6056 1.6129 Frc consts -- 1.5931 1.3944 1.4060 IR Inten -- 0.7897 9.9047 0.6435 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.04 2 6 0.16 -0.01 0.01 0.02 -0.03 -0.06 0.02 0.03 0.05 3 6 -0.16 -0.01 -0.01 0.02 0.03 -0.06 -0.02 0.03 -0.04 4 6 0.03 -0.01 0.01 0.00 0.01 0.02 0.01 0.01 0.04 5 1 0.04 0.00 -0.01 0.04 -0.24 0.18 0.00 -0.05 0.02 6 1 -0.04 0.00 0.01 0.05 0.24 0.18 0.00 -0.06 -0.03 7 6 -0.02 0.03 0.02 -0.08 0.05 0.04 0.06 -0.10 -0.08 8 6 0.02 0.03 -0.02 -0.09 -0.05 0.04 -0.06 -0.10 0.08 9 1 0.50 0.01 0.18 0.16 0.03 0.04 0.31 0.02 -0.09 10 1 -0.50 0.01 -0.18 0.15 -0.03 0.04 -0.31 0.02 0.09 11 6 0.08 0.00 0.03 0.00 0.02 0.01 0.01 0.01 0.01 12 1 -0.08 0.11 -0.01 0.09 -0.03 0.01 0.06 -0.06 0.02 13 1 0.08 -0.02 0.05 -0.05 0.10 -0.01 -0.01 0.03 -0.02 14 6 -0.08 0.00 -0.03 0.00 -0.02 0.01 -0.01 0.01 -0.01 15 1 0.08 0.11 0.01 0.09 0.03 0.01 -0.06 -0.06 -0.02 16 1 -0.08 -0.02 -0.05 -0.05 -0.10 -0.01 0.01 0.03 0.02 17 1 0.32 -0.17 0.06 0.57 -0.07 0.02 0.11 0.51 -0.21 18 1 -0.32 -0.17 -0.06 0.56 0.09 0.02 -0.12 0.50 0.21 19 8 0.01 -0.03 0.03 -0.03 0.05 -0.04 -0.01 0.03 -0.01 20 8 -0.01 -0.03 -0.03 -0.03 -0.05 -0.04 0.01 0.03 0.01 21 6 0.00 0.04 0.00 0.06 0.00 0.05 0.00 -0.01 0.00 22 1 0.00 0.14 0.00 0.05 0.00 0.03 0.00 -0.28 0.00 23 1 0.00 0.00 0.00 0.04 0.00 0.05 0.00 -0.10 0.00 40 41 42 A A A Frequencies -- 1232.1926 1234.3320 1265.9944 Red. masses -- 1.6106 1.8925 1.4282 Frc consts -- 1.4408 1.6988 1.3487 IR Inten -- 3.6817 3.3278 0.0049 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.00 0.00 0.01 0.00 -0.05 0.02 2 6 -0.07 0.00 0.07 -0.01 -0.05 -0.06 0.00 0.01 0.12 3 6 0.07 0.00 -0.07 -0.01 0.05 -0.06 0.00 0.01 -0.12 4 6 -0.01 0.00 0.03 0.00 0.00 0.01 0.00 -0.05 -0.02 5 1 -0.02 0.03 -0.04 0.02 -0.22 0.17 -0.03 0.34 -0.27 6 1 0.02 0.02 0.04 0.02 0.22 0.17 0.03 0.34 0.27 7 6 0.08 0.00 -0.05 -0.02 0.16 0.01 0.00 0.01 -0.02 8 6 -0.08 0.01 0.05 -0.02 -0.16 0.01 0.00 0.01 0.02 9 1 -0.17 0.00 0.23 0.21 0.03 -0.21 -0.01 0.02 0.39 10 1 0.16 0.01 -0.23 0.21 -0.03 -0.21 0.00 0.03 -0.39 11 6 -0.03 0.00 0.00 0.02 -0.05 0.02 0.02 0.01 0.03 12 1 0.12 -0.04 0.00 -0.03 0.06 -0.01 0.01 -0.08 0.05 13 1 -0.04 0.05 -0.01 -0.15 0.18 -0.10 -0.08 -0.01 -0.13 14 6 0.03 0.00 0.00 0.02 0.05 0.02 -0.02 0.01 -0.03 15 1 -0.12 -0.04 0.00 -0.03 -0.06 -0.01 -0.02 -0.08 -0.05 16 1 0.04 0.05 0.01 -0.15 -0.18 -0.10 0.07 -0.01 0.12 17 1 0.50 -0.05 0.03 -0.41 0.17 -0.10 -0.26 -0.04 0.04 18 1 -0.50 -0.05 -0.03 -0.42 -0.17 -0.10 0.26 -0.04 -0.04 19 8 0.04 -0.03 0.05 0.02 -0.03 0.03 -0.02 0.01 -0.02 20 8 -0.04 -0.03 -0.05 0.02 0.03 0.03 0.02 0.01 0.02 21 6 0.00 0.03 0.00 0.00 0.00 -0.03 0.00 0.01 0.00 22 1 0.00 0.36 0.00 0.07 0.00 0.00 0.00 -0.20 0.00 23 1 0.00 0.31 0.00 0.04 0.00 0.13 0.00 -0.18 0.00 43 44 45 A A A Frequencies -- 1269.8389 1284.4811 1290.6777 Red. masses -- 1.6489 1.1252 1.1235 Frc consts -- 1.5665 1.0938 1.1027 IR Inten -- 9.2935 19.2387 3.7101 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.00 0.02 -0.02 0.00 0.00 0.01 2 6 -0.10 0.01 0.07 -0.02 -0.01 0.00 0.00 0.00 -0.02 3 6 -0.10 -0.01 0.06 0.02 -0.01 0.00 0.00 0.00 -0.02 4 6 0.01 -0.01 -0.02 0.00 0.02 0.02 0.00 0.00 0.01 5 1 -0.05 0.10 -0.08 0.00 -0.10 0.07 0.01 -0.03 0.03 6 1 -0.05 -0.09 -0.08 0.00 -0.10 -0.07 0.01 0.03 0.03 7 6 0.02 0.07 -0.02 -0.01 -0.01 -0.01 -0.02 0.01 0.00 8 6 0.02 -0.07 -0.02 0.01 -0.01 0.01 -0.02 -0.01 0.00 9 1 0.43 -0.01 -0.14 -0.01 -0.01 -0.02 0.02 0.00 0.03 10 1 0.43 0.01 -0.14 0.01 -0.01 0.02 0.02 0.00 0.03 11 6 0.00 0.09 -0.02 0.04 0.03 0.02 0.01 0.01 0.01 12 1 0.09 -0.17 0.06 -0.42 -0.16 0.14 -0.05 -0.09 0.05 13 1 0.25 -0.30 0.13 -0.18 -0.17 -0.42 -0.02 -0.07 -0.09 14 6 0.00 -0.09 -0.02 -0.04 0.03 -0.02 0.01 -0.01 0.01 15 1 0.08 0.17 0.06 0.42 -0.16 -0.14 -0.05 0.09 0.05 16 1 0.25 0.30 0.13 0.18 -0.17 0.42 -0.02 0.07 -0.09 17 1 0.10 0.14 -0.10 -0.01 0.01 0.00 -0.06 0.01 -0.01 18 1 0.10 -0.14 -0.10 0.01 0.01 0.00 -0.06 -0.01 -0.01 19 8 0.00 -0.01 0.00 0.01 0.00 0.01 0.01 -0.01 0.01 20 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 0.01 0.01 21 6 0.01 0.00 0.00 0.00 -0.03 0.00 0.06 0.00 0.05 22 1 0.02 0.00 0.00 0.00 0.14 0.00 -0.70 0.00 -0.10 23 1 0.02 0.00 0.04 0.00 0.15 0.00 -0.12 0.00 -0.65 46 47 48 A A A Frequencies -- 1293.3255 1293.8479 1296.2956 Red. masses -- 1.6077 1.1333 1.6160 Frc consts -- 1.5844 1.1178 1.5999 IR Inten -- 6.4008 22.8409 0.2557 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.08 0.00 0.00 -0.01 0.01 -0.03 0.07 2 6 -0.02 -0.02 0.04 0.00 -0.01 0.03 -0.01 0.00 -0.07 3 6 0.02 -0.02 -0.04 0.00 0.01 0.03 0.01 0.00 0.07 4 6 0.00 0.05 0.08 0.00 0.00 -0.01 -0.01 -0.03 -0.07 5 1 0.01 -0.26 0.17 -0.01 0.03 -0.03 -0.01 0.15 -0.08 6 1 -0.01 -0.26 -0.17 -0.01 -0.03 -0.03 0.01 0.15 0.08 7 6 0.06 0.04 0.02 -0.01 0.01 -0.01 0.06 0.02 0.02 8 6 -0.06 0.04 -0.02 -0.01 -0.01 -0.01 -0.06 0.02 -0.02 9 1 -0.14 -0.02 0.00 0.00 0.00 -0.08 0.04 -0.01 -0.04 10 1 0.14 -0.02 0.00 0.00 0.00 -0.08 -0.04 -0.01 0.04 11 6 0.04 -0.03 0.02 -0.04 -0.04 -0.02 -0.04 0.07 -0.03 12 1 -0.08 0.13 -0.04 0.33 0.28 -0.17 -0.05 -0.28 0.11 13 1 -0.12 0.18 -0.08 0.12 0.26 0.39 0.13 -0.34 -0.04 14 6 -0.03 -0.04 -0.02 -0.04 0.04 -0.02 0.04 0.07 0.03 15 1 0.07 0.14 0.04 0.34 -0.28 -0.17 0.05 -0.28 -0.11 16 1 0.12 0.18 0.06 0.13 -0.25 0.39 -0.13 -0.34 0.04 17 1 0.07 -0.15 0.07 0.03 0.04 -0.03 0.29 -0.04 0.01 18 1 -0.07 -0.15 -0.07 0.02 -0.05 -0.03 -0.29 -0.04 -0.01 19 8 -0.04 -0.02 -0.01 0.00 0.00 0.00 -0.02 -0.02 0.00 20 8 0.04 -0.02 0.01 0.01 0.00 0.00 0.02 -0.02 0.00 21 6 0.00 0.11 0.00 0.02 0.00 0.01 0.00 0.09 0.00 22 1 0.00 -0.47 0.00 -0.17 -0.01 -0.03 0.00 -0.34 0.00 23 1 0.00 -0.52 0.00 -0.03 -0.01 -0.16 0.00 -0.38 0.00 49 50 51 A A A Frequencies -- 1312.0540 1332.4952 1746.0370 Red. masses -- 1.7603 1.7880 8.3658 Frc consts -- 1.7854 1.8705 15.0268 IR Inten -- 19.8469 16.7120 0.0081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.06 -0.01 0.05 -0.10 0.00 0.57 -0.05 2 6 0.03 -0.05 0.14 0.02 -0.06 0.08 0.00 -0.04 0.00 3 6 0.03 0.05 0.14 -0.02 -0.06 -0.08 0.00 0.04 0.00 4 6 -0.01 0.00 -0.06 0.01 0.05 0.10 0.00 -0.57 -0.05 5 1 0.00 0.11 -0.13 0.02 -0.26 0.15 0.03 0.15 0.29 6 1 0.00 -0.11 -0.13 -0.02 -0.26 -0.15 0.03 -0.15 0.29 7 6 -0.03 0.04 -0.01 -0.04 0.02 0.00 0.00 0.01 0.00 8 6 -0.03 -0.04 -0.01 0.04 0.02 0.00 0.00 -0.01 0.00 9 1 -0.08 0.02 -0.31 0.08 -0.03 0.11 0.02 -0.01 0.24 10 1 -0.08 -0.02 -0.31 -0.08 -0.03 -0.11 0.02 0.01 0.24 11 6 0.03 -0.06 -0.01 -0.07 0.07 -0.02 0.00 -0.01 0.00 12 1 -0.39 0.16 -0.03 0.27 -0.33 0.09 -0.01 0.01 0.00 13 1 -0.13 0.04 -0.18 0.18 -0.28 0.10 0.00 0.01 0.00 14 6 0.03 0.06 -0.01 0.07 0.07 0.02 0.00 0.01 0.00 15 1 -0.39 -0.16 -0.03 -0.27 -0.33 -0.09 -0.01 -0.01 0.00 16 1 -0.13 -0.04 -0.18 -0.18 -0.28 -0.10 0.00 -0.01 0.00 17 1 0.27 0.12 -0.08 -0.18 -0.08 0.04 0.01 0.01 -0.01 18 1 0.27 -0.12 -0.08 0.18 -0.08 -0.04 0.01 -0.01 -0.01 19 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 -0.07 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 23 1 0.00 0.00 -0.06 0.00 0.03 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2660.4941 2666.6103 2688.6576 Red. masses -- 1.0896 1.0812 1.0921 Frc consts -- 4.5442 4.5299 4.6514 IR Inten -- 22.5648 0.1312 66.8602 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 0.02 0.00 -0.05 0.03 0.00 -0.06 12 1 0.00 0.00 0.00 0.08 0.19 0.46 0.07 0.19 0.46 13 1 0.00 0.00 0.00 -0.40 -0.18 0.24 -0.39 -0.18 0.23 14 6 0.00 0.00 0.00 -0.02 0.00 0.05 0.03 0.00 -0.06 15 1 0.00 0.00 0.00 -0.08 0.19 -0.46 0.08 -0.19 0.46 16 1 0.00 0.00 0.00 0.40 -0.18 -0.24 -0.39 0.18 0.23 17 1 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 -0.03 -0.06 18 1 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 0.03 -0.06 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 0.13 0.00 -0.86 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.48 0.00 -0.08 0.00 0.00 0.00 -0.01 0.00 0.00 55 56 57 A A A Frequencies -- 2695.8142 2702.4657 2705.3239 Red. masses -- 1.0673 1.0616 1.0493 Frc consts -- 4.5702 4.5681 4.5246 IR Inten -- 17.4112 70.1007 40.7941 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.03 0.05 0.00 0.02 -0.04 0.00 0.01 -0.02 8 6 0.00 -0.02 -0.04 0.00 -0.02 -0.04 0.00 -0.01 -0.02 9 1 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 10 1 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.07 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 0.01 0.01 0.01 0.01 0.03 0.00 0.00 0.01 13 1 -0.02 -0.01 0.01 -0.04 -0.02 0.02 -0.02 -0.01 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 -0.01 0.01 -0.01 0.03 0.00 0.00 0.01 16 1 0.02 -0.01 -0.01 -0.04 0.02 0.02 -0.02 0.01 0.01 17 1 0.02 0.28 0.64 0.02 0.25 0.57 0.01 0.12 0.28 18 1 -0.03 0.29 -0.65 0.02 -0.25 0.57 0.01 -0.12 0.28 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.02 0.00 -0.01 0.05 0.00 0.02 22 1 0.00 0.00 0.00 -0.05 0.00 0.23 0.09 0.00 -0.43 23 1 0.00 0.00 0.00 0.37 0.00 -0.09 -0.76 0.00 0.18 58 59 60 A A A Frequencies -- 2717.5308 2718.9878 2748.0689 Red. masses -- 1.0675 1.0683 1.0519 Frc consts -- 4.6448 4.6531 4.6805 IR Inten -- 97.8591 1.2665 27.2829 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 -0.05 0.00 0.00 0.05 0.00 -0.01 0.00 0.00 3 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.01 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 0.00 -0.02 -0.03 0.00 0.04 0.05 0.00 0.00 0.00 6 1 0.00 -0.02 0.03 0.00 -0.04 0.05 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 -0.01 0.71 -0.03 -0.01 0.69 -0.03 0.00 -0.04 0.00 10 1 0.01 0.70 0.03 -0.01 -0.70 -0.03 0.00 -0.04 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 12 1 0.00 -0.01 -0.03 0.00 -0.02 -0.04 -0.05 -0.17 -0.46 13 1 -0.02 -0.01 0.01 -0.03 -0.02 0.02 -0.39 -0.17 0.26 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 -0.01 15 1 0.00 -0.01 0.03 0.00 0.02 -0.05 0.05 -0.17 0.47 16 1 0.02 -0.01 -0.01 -0.03 0.02 0.02 0.39 -0.17 -0.27 17 1 0.00 0.02 0.04 0.00 0.04 0.09 0.00 0.00 -0.01 18 1 0.00 0.02 -0.04 0.00 -0.04 0.09 0.00 0.00 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 -0.02 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2748.7176 2766.0022 2778.6193 Red. masses -- 1.0451 1.0715 1.0846 Frc consts -- 4.6523 4.8300 4.9339 IR Inten -- 55.9956 93.7774 73.7344 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.04 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 -0.04 0.04 0.00 0.04 -0.05 5 1 0.00 0.02 0.03 0.05 0.42 0.56 0.05 0.42 0.56 6 1 0.00 -0.02 0.03 -0.05 0.42 -0.56 0.05 -0.42 0.56 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.06 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 10 1 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 0.07 0.00 11 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.05 0.17 0.46 0.00 0.00 0.00 0.00 -0.01 -0.02 13 1 0.39 0.17 -0.27 0.00 0.00 0.00 -0.02 -0.01 0.01 14 6 -0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.04 -0.17 0.46 0.00 0.00 0.00 0.00 0.01 -0.02 16 1 0.39 -0.17 -0.27 0.00 0.00 0.00 -0.02 0.01 0.01 17 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -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 0.00 0.00 0.00 23 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 890.364131543.872791700.09027 X 0.99970 -0.00002 0.02439 Y 0.00002 1.00000 0.00003 Z -0.02439 -0.00003 0.99970 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09728 0.05610 0.05095 Rotational constants (GHZ): 2.02697 1.16897 1.06156 Zero-point vibrational energy 485016.0 (Joules/Mol) 115.92162 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.85 266.07 322.48 343.64 456.87 (Kelvin) 507.15 540.89 657.91 759.23 847.73 894.39 992.67 1084.57 1132.38 1201.12 1285.64 1312.73 1330.39 1373.51 1389.37 1390.12 1422.29 1439.02 1488.76 1510.37 1527.91 1536.35 1556.13 1563.24 1595.35 1604.55 1605.06 1646.57 1647.76 1663.26 1703.42 1719.21 1746.81 1750.10 1772.85 1775.93 1821.48 1827.01 1848.08 1857.00 1860.80 1861.56 1865.08 1887.75 1917.16 2512.15 3827.85 3836.65 3868.37 3878.67 3888.24 3892.35 3909.92 3912.01 3953.85 3954.79 3979.66 3997.81 Zero-point correction= 0.184733 (Hartree/Particle) Thermal correction to Energy= 0.193003 Thermal correction to Enthalpy= 0.193947 Thermal correction to Gibbs Free Energy= 0.151862 Sum of electronic and zero-point Energies= 0.070676 Sum of electronic and thermal Energies= 0.078946 Sum of electronic and thermal Enthalpies= 0.079890 Sum of electronic and thermal Free Energies= 0.037804 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.111 34.989 88.576 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.237 Vibrational 119.334 29.027 18.371 Vibration 1 0.604 1.948 3.428 Vibration 2 0.631 1.860 2.278 Vibration 3 0.649 1.804 1.925 Vibration 4 0.657 1.781 1.811 Vibration 5 0.704 1.640 1.323 Vibration 6 0.729 1.570 1.155 Vibration 7 0.747 1.521 1.055 Vibration 8 0.815 1.345 0.774 Vibration 9 0.883 1.189 0.592 Vibration 10 0.946 1.055 0.469 Q Log10(Q) Ln(Q) Total Bot 0.140796D-69 -69.851411 -160.838817 Total V=0 0.131712D+16 15.119624 34.814221 Vib (Bot) 0.349010D-83 -83.457162 -192.167217 Vib (Bot) 1 0.202404D+01 0.306220 0.705098 Vib (Bot) 2 0.108424D+01 0.035124 0.080876 Vib (Bot) 3 0.880985D+00 -0.055032 -0.126715 Vib (Bot) 4 0.821399D+00 -0.085446 -0.196746 Vib (Bot) 5 0.592866D+00 -0.227044 -0.522787 Vib (Bot) 6 0.522578D+00 -0.281849 -0.648981 Vib (Bot) 7 0.482301D+00 -0.316682 -0.729186 Vib (Bot) 8 0.372804D+00 -0.428520 -0.986703 Vib (Bot) 9 0.303724D+00 -0.517521 -1.191636 Vib (Bot) 10 0.256237D+00 -0.591358 -1.361652 Vib (V=0) 0.326492D+02 1.513873 3.485820 Vib (V=0) 1 0.258489D+01 0.412442 0.949682 Vib (V=0) 2 0.169397D+01 0.228906 0.527076 Vib (V=0) 3 0.151298D+01 0.179834 0.414083 Vib (V=0) 4 0.146161D+01 0.164832 0.379539 Vib (V=0) 5 0.127556D+01 0.105700 0.243384 Vib (V=0) 6 0.122325D+01 0.087515 0.201510 Vib (V=0) 7 0.119470D+01 0.077261 0.177899 Vib (V=0) 8 0.112368D+01 0.050644 0.116613 Vib (V=0) 9 0.108502D+01 0.035438 0.081598 Vib (V=0) 10 0.106183D+01 0.026057 0.059998 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547233D+06 5.738172 13.212629 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002990 0.000003549 -0.000003189 2 6 -0.000000873 0.000001319 0.000016821 3 6 0.000009258 -0.000001236 0.000000510 4 6 -0.000002384 0.000007637 -0.000007281 5 1 -0.000004023 -0.000005142 0.000004353 6 1 -0.000001480 -0.000002239 0.000000258 7 6 0.000017425 -0.000026826 -0.000026758 8 6 -0.000053322 0.000020926 0.000013630 9 1 0.000000247 -0.000000025 0.000004470 10 1 0.000000018 -0.000002492 0.000004391 11 6 0.000017852 -0.000015544 -0.000004116 12 1 -0.000002810 -0.000001747 0.000002340 13 1 -0.000005709 0.000000053 0.000002602 14 6 -0.000009894 0.000012199 -0.000003063 15 1 0.000001132 -0.000000993 -0.000001826 16 1 0.000003586 0.000000337 -0.000000195 17 1 0.000011295 0.000010834 0.000002660 18 1 0.000005314 0.000012563 0.000000711 19 8 -0.000009980 -0.000009612 0.000021163 20 8 0.000040886 0.000031663 0.000000615 21 6 -0.000029447 -0.000038093 -0.000049004 22 1 0.000014030 -0.000009255 0.000006205 23 1 -0.000004113 0.000012123 0.000014702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053322 RMS 0.000015191 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042247 RMS 0.000005963 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00222 0.00424 0.00588 0.01009 0.01393 Eigenvalues --- 0.01802 0.02047 0.02282 0.02393 0.03021 Eigenvalues --- 0.03059 0.03171 0.03240 0.03744 0.03915 Eigenvalues --- 0.03939 0.04088 0.04771 0.04967 0.05628 Eigenvalues --- 0.05808 0.06162 0.06203 0.06533 0.07038 Eigenvalues --- 0.07176 0.07190 0.07643 0.07918 0.08492 Eigenvalues --- 0.09001 0.09541 0.09740 0.09754 0.10039 Eigenvalues --- 0.14219 0.16119 0.18078 0.22177 0.23159 Eigenvalues --- 0.23588 0.24647 0.25109 0.25213 0.25389 Eigenvalues --- 0.25393 0.25540 0.25609 0.25891 0.26697 Eigenvalues --- 0.27422 0.28018 0.29407 0.30041 0.30076 Eigenvalues --- 0.30577 0.31559 0.33294 0.33944 0.34236 Eigenvalues --- 0.42126 0.46279 0.64209 Angle between quadratic step and forces= 71.94 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033765 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86175 0.00000 0.00000 0.00001 0.00001 2.86175 R2 2.53481 0.00001 0.00000 0.00001 0.00001 2.53482 R3 2.03744 0.00001 0.00000 0.00003 0.00003 2.03747 R4 2.93524 0.00001 0.00000 0.00005 0.00005 2.93529 R5 2.09218 0.00000 0.00000 0.00001 0.00001 2.09219 R6 2.93755 0.00000 0.00000 -0.00003 -0.00003 2.93752 R7 2.86177 0.00000 0.00000 -0.00001 -0.00001 2.86175 R8 2.93536 -0.00001 0.00000 -0.00007 -0.00007 2.93529 R9 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 R10 2.93748 0.00000 0.00000 0.00004 0.00004 2.93752 R11 2.03747 0.00000 0.00000 0.00000 0.00000 2.03747 R12 2.94541 0.00002 0.00000 0.00013 0.00013 2.94554 R13 2.09016 0.00000 0.00000 -0.00001 -0.00001 2.09015 R14 2.72895 0.00000 0.00000 -0.00002 -0.00002 2.72893 R15 2.09007 0.00002 0.00000 0.00008 0.00008 2.09015 R16 2.72901 0.00000 0.00000 -0.00009 -0.00009 2.72893 R17 2.08390 0.00000 0.00000 -0.00002 -0.00002 2.08388 R18 2.08708 0.00001 0.00000 0.00004 0.00004 2.08711 R19 2.92262 -0.00001 0.00000 -0.00007 -0.00007 2.92255 R20 2.08386 0.00000 0.00000 0.00002 0.00002 2.08388 R21 2.08712 0.00000 0.00000 -0.00001 -0.00001 2.08711 R22 2.72105 0.00001 0.00000 0.00007 0.00007 2.72112 R23 2.72100 0.00004 0.00000 0.00012 0.00012 2.72112 R24 2.07689 -0.00001 0.00000 -0.00004 -0.00004 2.07685 R25 2.07535 -0.00002 0.00000 -0.00009 -0.00009 2.07526 A1 2.00106 0.00000 0.00000 0.00002 0.00002 2.00108 A2 2.07706 0.00000 0.00000 -0.00001 -0.00001 2.07706 A3 2.20506 0.00000 0.00000 -0.00001 -0.00001 2.20505 A4 1.90146 0.00000 0.00000 -0.00009 -0.00009 1.90137 A5 1.95861 0.00000 0.00000 -0.00001 -0.00001 1.95860 A6 1.87221 0.00000 0.00000 0.00009 0.00009 1.87230 A7 1.92720 0.00000 0.00000 0.00004 0.00004 1.92724 A8 1.85040 0.00000 0.00000 0.00000 0.00000 1.85041 A9 1.94972 0.00000 0.00000 -0.00003 -0.00003 1.94969 A10 1.90130 0.00000 0.00000 0.00007 0.00007 1.90137 A11 1.95860 0.00000 0.00000 0.00000 0.00000 1.95860 A12 1.87235 0.00000 0.00000 -0.00005 -0.00005 1.87230 A13 1.92719 0.00000 0.00000 0.00005 0.00005 1.92724 A14 1.85044 0.00000 0.00000 -0.00003 -0.00003 1.85041 A15 1.94974 0.00000 0.00000 -0.00005 -0.00005 1.94969 A16 2.00110 0.00000 0.00000 -0.00002 -0.00002 2.00108 A17 2.20507 0.00000 0.00000 -0.00002 -0.00002 2.20505 A18 2.07702 0.00000 0.00000 0.00004 0.00004 2.07706 A19 1.91428 -0.00001 0.00000 -0.00006 -0.00006 1.91422 A20 1.95546 0.00000 0.00000 0.00010 0.00010 1.95555 A21 1.94926 0.00000 0.00000 -0.00010 -0.00010 1.94916 A22 1.99428 0.00000 0.00000 -0.00015 -0.00015 1.99413 A23 1.83176 0.00001 0.00000 0.00007 0.00007 1.83183 A24 1.81321 0.00000 0.00000 0.00015 0.00015 1.81336 A25 1.91420 0.00000 0.00000 0.00002 0.00002 1.91422 A26 1.95566 0.00000 0.00000 -0.00011 -0.00011 1.95555 A27 1.94881 0.00001 0.00000 0.00035 0.00035 1.94916 A28 1.99420 0.00000 0.00000 -0.00008 -0.00008 1.99413 A29 1.83194 -0.00001 0.00000 -0.00010 -0.00010 1.83183 A30 1.81342 0.00000 0.00000 -0.00005 -0.00005 1.81336 A31 1.92600 0.00000 0.00000 0.00003 0.00003 1.92603 A32 1.90663 0.00000 0.00000 -0.00008 -0.00008 1.90655 A33 1.91809 0.00000 0.00000 0.00002 0.00002 1.91811 A34 1.85323 0.00000 0.00000 0.00000 0.00000 1.85323 A35 1.93429 0.00000 0.00000 0.00004 0.00004 1.93433 A36 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A37 1.91810 0.00000 0.00000 0.00001 0.00001 1.91811 A38 1.92609 0.00000 0.00000 -0.00005 -0.00005 1.92603 A39 1.90652 0.00000 0.00000 0.00004 0.00004 1.90655 A40 1.93433 0.00000 0.00000 0.00000 0.00000 1.93433 A41 1.92451 0.00000 0.00000 0.00003 0.00003 1.92455 A42 1.85326 0.00000 0.00000 -0.00003 -0.00003 1.85323 A43 1.90012 0.00001 0.00000 0.00002 0.00002 1.90015 A44 1.90016 0.00001 0.00000 -0.00001 -0.00001 1.90015 A45 1.85488 -0.00001 0.00000 -0.00009 -0.00009 1.85478 A46 1.91557 -0.00001 0.00000 -0.00021 -0.00021 1.91536 A47 1.87249 0.00001 0.00000 0.00016 0.00016 1.87265 A48 1.91523 0.00001 0.00000 0.00014 0.00014 1.91536 A49 1.87281 0.00000 0.00000 -0.00016 -0.00016 1.87265 A50 2.02490 0.00000 0.00000 0.00014 0.00014 2.02505 D1 -0.98943 0.00000 0.00000 0.00003 0.00003 -0.98939 D2 -3.12913 0.00000 0.00000 0.00005 0.00005 -3.12907 D3 1.00632 0.00000 0.00000 0.00004 0.00004 1.00636 D4 2.15206 0.00000 0.00000 0.00002 0.00002 2.15208 D5 0.01236 0.00000 0.00000 0.00004 0.00004 0.01240 D6 -2.13537 0.00000 0.00000 0.00003 0.00003 -2.13535 D7 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D8 3.14154 0.00000 0.00000 -0.00008 -0.00008 3.14146 D9 -3.14127 0.00000 0.00000 -0.00019 -0.00019 -3.14146 D10 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D11 0.93806 0.00000 0.00000 0.00035 0.00035 0.93841 D12 -3.11115 -0.00001 0.00000 0.00018 0.00017 -3.11097 D13 -1.08512 0.00000 0.00000 0.00036 0.00036 -1.08476 D14 3.09654 0.00000 0.00000 0.00030 0.00030 3.09684 D15 -0.95266 0.00000 0.00000 0.00013 0.00013 -0.95253 D16 1.07336 0.00000 0.00000 0.00032 0.00032 1.07368 D17 -1.07184 0.00000 0.00000 0.00029 0.00029 -1.07155 D18 1.16215 -0.00001 0.00000 0.00011 0.00011 1.16226 D19 -3.09501 0.00000 0.00000 0.00030 0.00030 -3.09471 D20 -0.95592 0.00000 0.00000 0.00036 0.00036 -0.95556 D21 -3.09436 0.00000 0.00000 0.00038 0.00038 -3.09398 D22 1.15759 0.00000 0.00000 0.00043 0.00043 1.15803 D23 1.07382 0.00000 0.00000 0.00030 0.00030 1.07412 D24 -1.06462 0.00000 0.00000 0.00032 0.00032 -1.06430 D25 -3.09585 0.00000 0.00000 0.00037 0.00037 -3.09548 D26 -3.10913 0.00000 0.00000 0.00033 0.00033 -3.10880 D27 1.03561 0.00000 0.00000 0.00035 0.00035 1.03596 D28 -0.99562 0.00000 0.00000 0.00041 0.00041 -0.99521 D29 0.98930 0.00001 0.00000 0.00010 0.00010 0.98939 D30 -2.15206 0.00000 0.00000 -0.00002 -0.00002 -2.15208 D31 3.12886 0.00001 0.00000 0.00021 0.00021 3.12907 D32 -0.01249 0.00000 0.00000 0.00009 0.00009 -0.01240 D33 -1.00648 0.00001 0.00000 0.00011 0.00011 -1.00636 D34 2.13535 0.00000 0.00000 0.00000 0.00000 2.13535 D35 -0.93873 0.00000 0.00000 0.00032 0.00032 -0.93841 D36 3.11048 0.00000 0.00000 0.00049 0.00049 3.11097 D37 1.08435 0.00000 0.00000 0.00041 0.00041 1.08476 D38 -3.09708 0.00000 0.00000 0.00024 0.00024 -3.09684 D39 0.95213 0.00000 0.00000 0.00041 0.00041 0.95253 D40 -1.07400 0.00000 0.00000 0.00032 0.00032 -1.07368 D41 1.07126 0.00000 0.00000 0.00029 0.00029 1.07155 D42 -1.16272 0.00000 0.00000 0.00046 0.00046 -1.16226 D43 3.09434 0.00000 0.00000 0.00037 0.00037 3.09471 D44 3.09360 0.00000 0.00000 0.00038 0.00038 3.09398 D45 -1.15837 0.00000 0.00000 0.00035 0.00035 -1.15802 D46 0.95526 0.00000 0.00000 0.00030 0.00030 0.95556 D47 1.06397 0.00000 0.00000 0.00033 0.00033 1.06430 D48 3.09518 0.00000 0.00000 0.00030 0.00030 3.09548 D49 -1.07437 0.00000 0.00000 0.00025 0.00025 -1.07412 D50 -1.03628 0.00000 0.00000 0.00032 0.00032 -1.03596 D51 0.99493 0.00000 0.00000 0.00029 0.00029 0.99521 D52 3.10856 0.00000 0.00000 0.00024 0.00024 3.10880 D53 0.00050 0.00000 0.00000 -0.00050 -0.00050 0.00000 D54 2.21290 0.00000 0.00000 -0.00069 -0.00069 2.21221 D55 -2.09538 -0.00001 0.00000 -0.00085 -0.00085 -2.09623 D56 -2.21175 0.00000 0.00000 -0.00046 -0.00046 -2.21221 D57 0.00065 0.00000 0.00000 -0.00065 -0.00065 0.00000 D58 1.97556 -0.00001 0.00000 -0.00081 -0.00081 1.97474 D59 2.09683 0.00000 0.00000 -0.00060 -0.00060 2.09623 D60 -1.97395 0.00000 0.00000 -0.00080 -0.00080 -1.97474 D61 0.00096 -0.00001 0.00000 -0.00096 -0.00096 0.00000 D62 1.81255 0.00000 0.00000 0.00057 0.00057 1.81312 D63 -0.26040 0.00000 0.00000 0.00065 0.00065 -0.25975 D64 -2.35964 0.00001 0.00000 0.00072 0.00072 -2.35891 D65 -1.81391 0.00000 0.00000 0.00080 0.00080 -1.81311 D66 0.25881 0.00001 0.00000 0.00094 0.00094 0.25975 D67 2.35814 0.00000 0.00000 0.00078 0.00078 2.35891 D68 0.00046 0.00000 0.00000 -0.00047 -0.00047 0.00000 D69 2.13403 0.00000 0.00000 -0.00052 -0.00052 2.13351 D70 -2.10220 0.00000 0.00000 -0.00054 -0.00054 -2.10274 D71 -2.13297 0.00000 0.00000 -0.00054 -0.00054 -2.13351 D72 0.00060 0.00000 0.00000 -0.00060 -0.00060 0.00000 D73 2.04755 0.00000 0.00000 -0.00062 -0.00062 2.04694 D74 2.10330 0.00000 0.00000 -0.00056 -0.00056 2.10274 D75 -2.04632 0.00000 0.00000 -0.00061 -0.00061 -2.04694 D76 0.00063 0.00000 0.00000 -0.00063 -0.00063 0.00000 D77 0.42654 -0.00001 0.00000 -0.00012 -0.00012 0.42642 D78 -1.64333 0.00000 0.00000 -0.00012 -0.00012 -1.64345 D79 2.42570 -0.00001 0.00000 -0.00027 -0.00027 2.42543 D80 -0.42586 0.00000 0.00000 -0.00056 -0.00056 -0.42642 D81 1.64423 -0.00002 0.00000 -0.00079 -0.00079 1.64345 D82 -2.42480 -0.00001 0.00000 -0.00063 -0.00063 -2.42543 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001633 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-4.783480D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3414 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5533 -DE/DX = 0.0 ! ! R5 R(2,10) 1.1071 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5545 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5144 -DE/DX = 0.0 ! ! R8 R(3,8) 1.5533 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1071 -DE/DX = 0.0 ! ! R10 R(3,11) 1.5544 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0782 -DE/DX = 0.0 ! ! R12 R(7,8) 1.5586 -DE/DX = 0.0 ! ! R13 R(7,18) 1.1061 -DE/DX = 0.0 ! ! R14 R(7,19) 1.4441 -DE/DX = 0.0 ! ! R15 R(8,17) 1.106 -DE/DX = 0.0 ! ! R16 R(8,20) 1.4441 -DE/DX = 0.0 ! ! R17 R(11,12) 1.1028 -DE/DX = 0.0 ! ! R18 R(11,13) 1.1044 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5466 -DE/DX = 0.0 ! ! R20 R(14,15) 1.1027 -DE/DX = 0.0 ! ! R21 R(14,16) 1.1045 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4399 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4399 -DE/DX = 0.0 ! ! R24 R(21,22) 1.099 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.6523 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.0069 -DE/DX = 0.0 ! ! A3 A(4,1,5) 126.3408 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.9456 -DE/DX = 0.0 ! ! A5 A(1,2,10) 112.2203 -DE/DX = 0.0 ! ! A6 A(1,2,14) 107.2699 -DE/DX = 0.0 ! ! A7 A(7,2,10) 110.4205 -DE/DX = 0.0 ! ! A8 A(7,2,14) 106.0204 -DE/DX = 0.0 ! ! A9 A(10,2,14) 111.7106 -DE/DX = 0.0 ! ! A10 A(4,3,8) 108.9364 -DE/DX = 0.0 ! ! A11 A(4,3,9) 112.2196 -DE/DX = 0.0 ! ! A12 A(4,3,11) 107.2775 -DE/DX = 0.0 ! ! A13 A(8,3,9) 110.4199 -DE/DX = 0.0 ! ! A14 A(8,3,11) 106.0221 -DE/DX = 0.0 ! ! A15 A(9,3,11) 111.7118 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.6544 -DE/DX = 0.0 ! ! A17 A(1,4,6) 126.3414 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.0042 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.6803 -DE/DX = 0.0 ! ! A20 A(2,7,18) 112.0395 -DE/DX = 0.0 ! ! A21 A(2,7,19) 111.6841 -DE/DX = 0.0 ! ! A22 A(8,7,18) 114.2638 -DE/DX = 0.0 ! ! A23 A(8,7,19) 104.9524 -DE/DX = 0.0 ! ! A24 A(18,7,19) 103.8895 -DE/DX = 0.0 ! ! A25 A(3,8,7) 109.6759 -DE/DX = 0.0 ! ! A26 A(3,8,17) 112.0513 -DE/DX = 0.0 ! ! A27 A(3,8,20) 111.6588 -DE/DX = 0.0 ! ! A28 A(7,8,17) 114.2595 -DE/DX = 0.0 ! ! A29 A(7,8,20) 104.9622 -DE/DX = 0.0 ! ! A30 A(17,8,20) 103.9012 -DE/DX = 0.0 ! ! A31 A(3,11,12) 110.3518 -DE/DX = 0.0 ! ! A32 A(3,11,13) 109.2419 -DE/DX = 0.0 ! ! A33 A(3,11,14) 109.8987 -DE/DX = 0.0 ! ! A34 A(12,11,13) 106.1822 -DE/DX = 0.0 ! ! A35 A(12,11,14) 110.8268 -DE/DX = 0.0 ! ! A36 A(13,11,14) 110.2688 -DE/DX = 0.0 ! ! A37 A(2,14,11) 109.8989 -DE/DX = 0.0 ! ! A38 A(2,14,15) 110.3567 -DE/DX = 0.0 ! ! A39 A(2,14,16) 109.2353 -DE/DX = 0.0 ! ! A40 A(11,14,15) 110.8288 -DE/DX = 0.0 ! ! A41 A(11,14,16) 110.2666 -DE/DX = 0.0 ! ! A42 A(15,14,16) 106.1841 -DE/DX = 0.0 ! ! A43 A(7,19,21) 108.8691 -DE/DX = 0.0 ! ! A44 A(8,20,21) 108.871 -DE/DX = 0.0 ! ! A45 A(19,21,20) 106.2765 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.7542 -DE/DX = 0.0 ! ! A47 A(19,21,23) 107.2858 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.7345 -DE/DX = 0.0 ! ! A49 A(20,21,23) 107.3042 -DE/DX = 0.0 ! ! A50 A(22,21,23) 116.0183 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -56.69 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -179.2858 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 57.6581 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 123.304 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) 0.7082 -DE/DX = 0.0 ! ! D6 D(5,1,2,14) -122.3479 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0116 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.997 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.9818 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0035 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 53.7467 -DE/DX = 0.0 ! ! D12 D(1,2,7,18) -178.2555 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -62.1728 -DE/DX = 0.0 ! ! D14 D(10,2,7,8) 177.4187 -DE/DX = 0.0 ! ! D15 D(10,2,7,18) -54.5835 -DE/DX = 0.0 ! ! D16 D(10,2,7,19) 61.4992 -DE/DX = 0.0 ! ! D17 D(14,2,7,8) -61.4116 -DE/DX = 0.0 ! ! D18 D(14,2,7,18) 66.5861 -DE/DX = 0.0 ! ! D19 D(14,2,7,19) -177.3312 -DE/DX = 0.0 ! ! D20 D(1,2,14,11) -54.7702 -DE/DX = 0.0 ! ! D21 D(1,2,14,15) -177.294 -DE/DX = 0.0 ! ! D22 D(1,2,14,16) 66.3253 -DE/DX = 0.0 ! ! D23 D(7,2,14,11) 61.5253 -DE/DX = 0.0 ! ! D24 D(7,2,14,15) -60.9985 -DE/DX = 0.0 ! ! D25 D(7,2,14,16) -177.3792 -DE/DX = 0.0 ! ! D26 D(10,2,14,11) -178.1403 -DE/DX = 0.0 ! ! D27 D(10,2,14,15) 59.3359 -DE/DX = 0.0 ! ! D28 D(10,2,14,16) -57.0448 -DE/DX = 0.0 ! ! D29 D(8,3,4,1) 56.6825 -DE/DX = 0.0 ! ! D30 D(8,3,4,6) -123.3039 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 179.2707 -DE/DX = 0.0 ! ! D32 D(9,3,4,6) -0.7158 -DE/DX = 0.0 ! ! D33 D(11,3,4,1) -57.667 -DE/DX = 0.0 ! ! D34 D(11,3,4,6) 122.3465 -DE/DX = 0.0 ! ! D35 D(4,3,8,7) -53.7851 -DE/DX = 0.0 ! ! D36 D(4,3,8,17) 178.2173 -DE/DX = 0.0 ! ! D37 D(4,3,8,20) 62.1288 -DE/DX = 0.0 ! ! D38 D(9,3,8,7) -177.4496 -DE/DX = 0.0 ! ! D39 D(9,3,8,17) 54.5528 -DE/DX = 0.0 ! ! D40 D(9,3,8,20) -61.5358 -DE/DX = 0.0 ! ! D41 D(11,3,8,7) 61.3786 -DE/DX = 0.0 ! ! D42 D(11,3,8,17) -66.619 -DE/DX = 0.0 ! ! D43 D(11,3,8,20) 177.2925 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 177.2505 -DE/DX = 0.0 ! ! D45 D(4,3,11,13) -66.3699 -DE/DX = 0.0 ! ! D46 D(4,3,11,14) 54.7325 -DE/DX = 0.0 ! ! D47 D(8,3,11,12) 60.961 -DE/DX = 0.0 ! ! D48 D(8,3,11,13) 177.3406 -DE/DX = 0.0 ! ! D49 D(8,3,11,14) -61.557 -DE/DX = 0.0 ! ! D50 D(9,3,11,12) -59.3745 -DE/DX = 0.0 ! ! D51 D(9,3,11,13) 57.0051 -DE/DX = 0.0 ! ! D52 D(9,3,11,14) 178.1075 -DE/DX = 0.0 ! ! D53 D(2,7,8,3) 0.0284 -DE/DX = 0.0 ! ! D54 D(2,7,8,17) 126.7897 -DE/DX = 0.0 ! ! D55 D(2,7,8,20) -120.0563 -DE/DX = 0.0 ! ! D56 D(18,7,8,3) -126.7242 -DE/DX = 0.0 ! ! D57 D(18,7,8,17) 0.0372 -DE/DX = 0.0 ! ! D58 D(18,7,8,20) 113.1912 -DE/DX = 0.0 ! ! D59 D(19,7,8,3) 120.1397 -DE/DX = 0.0 ! ! D60 D(19,7,8,17) -113.0989 -DE/DX = 0.0 ! ! D61 D(19,7,8,20) 0.055 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 103.8513 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -14.9197 -DE/DX = 0.0 ! ! D64 D(18,7,19,21) -135.1973 -DE/DX = 0.0 ! ! D65 D(3,8,20,21) -103.9295 -DE/DX = 0.0 ! ! D66 D(7,8,20,21) 14.8288 -DE/DX = 0.0 ! ! D67 D(17,8,20,21) 135.1112 -DE/DX = 0.0 ! ! D68 D(3,11,14,2) 0.0266 -DE/DX = 0.0 ! ! D69 D(3,11,14,15) 122.2708 -DE/DX = 0.0 ! ! D70 D(3,11,14,16) -120.4473 -DE/DX = 0.0 ! ! D71 D(12,11,14,2) -122.2099 -DE/DX = 0.0 ! ! D72 D(12,11,14,15) 0.0342 -DE/DX = 0.0 ! ! D73 D(12,11,14,16) 117.3162 -DE/DX = 0.0 ! ! D74 D(13,11,14,2) 120.5102 -DE/DX = 0.0 ! ! D75 D(13,11,14,15) -117.2457 -DE/DX = 0.0 ! ! D76 D(13,11,14,16) 0.0363 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) 24.4389 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) -94.1558 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) 138.9822 -DE/DX = 0.0 ! ! D80 D(8,20,21,19) -24.4 -DE/DX = 0.0 ! ! D81 D(8,20,21,22) 94.2076 -DE/DX = 0.0 ! ! D82 D(8,20,21,23) -138.9309 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RPM6|ZDO|C9H12O2|CYY113|31-Oct-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-0.4758280076,0.3017516501,0.2070617166|C,1.0 357311243,0.209864455,0.1989414166|C,0.0925427549,2.623527209,-0.06432 03998|C,-0.9615334283,1.5447362365,0.0716322984|H,-1.0539484812,-0.601 6682989,0.3168349813|H,-2.0023580071,1.8254298225,0.0524443526|C,1.572 251069,0.8406343371,-1.1151742925|C,1.0075467664,2.284787558,-1.272973 3443|H,-0.3519296606,3.6301421915,-0.1864888358|H,1.392321685,-0.83335 22458,0.300373115|C,0.999345312,2.5443801143,1.19574237|H,1.8182366018 ,3.279620526,1.1257301683|H,0.4097042309,2.8242911417,2.086668341|C,1. 5590598111,1.1111532146,1.3522953124|H,2.6617117528,1.1197416554,1.362 2751496|H,1.2457817918,0.6817299421,2.3204263584|H,1.7797089223,3.0590 325143,-1.4390560668|H,2.673789219,0.7727863135,-1.1885883872|O,1.1026 306175,0.1275997992,-2.2798428128|O,0.2667540757,2.2620927178,-2.51241 91579|C,0.0536381464,0.8925565029,-2.9025936402|H,-0.9240063542,0.5499 469364,-2.53553685|H,0.2079147081,0.8344417569,-3.988377613||Version=E M64W-G09RevD.01|State=1-A|HF=-0.1140573|RMSD=4.573e-010|RMSF=1.519e-00 5|ZeroPoint=0.1847329|Thermal=0.193003|Dipole=0.1005827,0.1351039,0.88 01071|DipoleDeriv=-0.0394752,-0.0879605,0.0008615,-0.1016692,-0.281228 3,0.0257507,0.0222877,0.0167605,-0.2199808,-0.0742457,-0.0289178,0.011 2801,0.045716,-0.2379358,0.0349767,-0.0130951,-0.0109556,-0.0518442,-0 .1406031,0.1203268,0.0027579,0.0392788,-0.1691733,0.007504,-0.031512,0 .0304911,-0.0540247,-0.2463651,0.1227199,-0.0071843,0.1395243,-0.08149 58,-0.0343136,-0.0003523,-0.0143874,-0.2122431,0.1018611,0.1033188,-0. 0141084,0.0626145,0.229596,-0.0178718,-0.0069235,-0.016715,0.1571967,0 .2446714,-0.0934712,0.0015172,-0.0521728,0.0916528,0.0120588,-0.000168 3,0.0130763,0.1522996,-0.0590378,0.1592827,0.1343039,0.1310098,0.19436 61,0.2138882,0.0889544,0.1109677,0.6675438,0.1750336,-0.1095952,0.2324 497,-0.0982339,-0.0584506,0.0673318,0.1253715,0.1107057,0.6860478,0.09 66677,-0.0433552,-0.0005543,-0.0564284,0.2078709,-0.000034,0.0119887,- 0.0232621,0.0723659,0.0977432,-0.0575737,0.0124574,-0.0440968,0.205628 4,-0.0291314,0.0034197,-0.0045375,0.073544,-0.2354069,-0.0967962,0.097 7672,-0.0737474,-0.2706176,-0.094634,0.0506055,-0.0860761,-0.3291929,0 .1229265,0.0314261,-0.0002258,0.0418705,0.1370952,0.0268067,-0.0099286 ,0.0120795,0.1255484,0.1289589,0.0028468,-0.054429,0.0056608,0.124252, 0.0341271,-0.0229396,0.0425796,0.1586762,-0.3353464,0.0308489,0.002516 ,0.000091,-0.131723,0.0985232,-0.0212482,0.0622584,-0.3680233,0.164246 9,-0.0001833,0.0211256,-0.0133131,0.0885189,-0.0136947,0.0062508,-0.00 85892,0.1328063,0.131626,0.00305,-0.020275,0.0068019,0.1034262,-0.0512 074,0.0085493,-0.0360965,0.1767965,0.1103315,0.0643871,-0.0141411,0.06 96659,0.1551109,-0.0374854,-0.0298706,-0.0337193,0.0143424,0.2023459,- 0.0298364,-0.0164421,-0.037722,0.0695602,0.004376,-0.0242626,-0.008577 5,0.0080839,-0.5730763,0.0411596,-0.3435722,0.0449137,-0.5410605,-0.09 79951,-0.2038707,0.032546,-0.8308501,-0.4846664,-0.0618306,-0.2882233, -0.0295197,-0.6672206,-0.1976639,-0.099835,-0.1996798,-0.7930029,0.461 0253,-0.1138948,0.2971768,-0.1262159,0.7903781,0.0434416,0.1838679,-0. 0010511,0.1656203,0.105239,0.0541672,-0.0022615,0.0501012,-0.0134314,0 .0073799,-0.0394616,-0.0071474,0.0420977,0.0455421,-0.0100946,-0.05277 07,-0.0041107,0.0548315,-0.0021195,0.0021469,0.019324,0.22617|Polar=61 .2083538,-4.9772688,73.5545199,5.2252083,1.020868,65.9541002|HyperPola r=-16.7987752,1.6963187,-7.8722462,-8.7765088,5.4002739,0.2155417,6.16 49294,-6.6684049,0.2619369,37.5447495|PG=C01 [X(C9H12O2)]|NImag=0||0.5 2462711,-0.09186095,0.81890583,0.00637937,-0.07385766,0.16756004,-0.21 171397,-0.00234147,0.00228550,0.48134958,0.01872127,-0.05875772,0.0001 3263,-0.03336851,0.49269156,0.00135230,0.00034592,-0.05857154,0.002605 19,-0.00657511,0.41400029,0.01109079,-0.01702660,0.00187191,-0.0031155 4,0.00390975,-0.00088587,0.45339573,-0.01596542,-0.05583507,0.00733803 ,0.00364773,-0.01150275,0.00045257,-0.00284318,0.51936252,0.00224372,0 .00675952,0.00578496,-0.00101466,0.00085967,-0.00363215,0.00103641,-0. 01374597,0.41524654,-0.13236291,0.18682070,-0.02037203,-0.03633131,0.0 3452553,-0.00342373,-0.13410888,-0.08655859,0.01216647,0.57082385,0.16 101974,-0.50935608,0.04974407,0.03554131,-0.00902892,0.00207252,-0.065 77006,-0.13512231,0.01040719,-0.14213182,0.77344760,-0.01722984,0.0488 9612,-0.06259143,-0.00350238,0.00131784,0.00639633,0.00875585,0.009656 35,-0.05980378,0.01142585,-0.06791937,0.16681182,-0.08857487,-0.086343 52,0.01053624,-0.02799185,-0.02018027,0.00305213,-0.00041566,0.0011016 9,0.00000437,0.00722874,0.00462935,-0.00058795,0.11235953,-0.08552082, -0.16793540,0.01561389,-0.00669925,0.00039993,0.00070818,0.00075777,-0 .00228020,0.00121586,-0.01041110,-0.04018196,0.00529991,0.10011225,0.2 0967410,0.01030015,0.01540359,-0.04298074,0.00112111,0.00113323,0.0078 3120,-0.00000877,0.00118073,0.00795074,0.00124834,0.00517499,0.0048977 4,-0.01252075,-0.02269736,0.02517280,-0.01754603,0.01651013,-0.0016413 9,-0.00040726,0.00075722,0.00006868,-0.02863764,-0.00598060,0.00120796 ,-0.21179936,0.04848500,-0.00322313,0.00067106,0.00064183,-0.00012733, 0.25841970,0.03157955,-0.01579105,0.00202551,0.00108872,-0.00229968,0. 00115214,-0.01951630,0.00109098,0.00140456,0.04761805,-0.04663090,0.00 003057,0.00029593,-0.00039517,-0.00017700,-0.05871042,0.06594752,-0.00 322063,0.00225200,0.00528376,-0.00003089,0.00114308,0.00796171,0.00263 165,0.00078206,0.00778650,-0.00337949,0.00008614,-0.04105882,-0.000088 81,-0.00017908,-0.00180460,0.00363306,-0.00412522,0.02283424,-0.026397 26,-0.01054526,0.02512195,-0.07046165,-0.01937543,0.03911603,-0.010879 15,0.02123094,0.00882520,-0.00477380,0.00145234,0.00232600,-0.00169686 ,0.00044555,-0.00026641,0.00024159,-0.00016744,-0.00083258,0.47813049, -0.00989927,0.00293507,0.00278080,-0.01631836,-0.07613981,0.04096255,0 .01713395,-0.01441755,-0.01285322,0.00149012,-0.00165715,-0.00034605,0 .00027597,0.00018703,0.00067029,-0.00003116,-0.00011756,0.00024628,-0. 03379551,0.40852997,0.02134849,0.00243106,-0.00607661,0.03252790,0.046 28348,-0.11991102,0.01032056,-0.01695042,-0.00092978,0.00108692,0.0004 9317,-0.00038715,-0.00039430,0.00038975,-0.00038940,0.00037083,0.00006 950,0.00004549,0.01690303,-0.01461717,0.45555877,-0.00208163,-0.001409 88,0.00165767,0.00700723,-0.00374584,-0.00084881,-0.09904864,0.0176937 7,0.05566841,-0.02595846,-0.01037351,0.02132871,-0.00000993,0.00015183 ,-0.00049066,-0.00050081,-0.00094903,0.00043179,-0.06856213,0.03164283 ,0.00024193,0.41280295,-0.00161542,-0.00402564,0.00242289,0.00025476,- 0.02441087,0.01996769,0.01385508,-0.06065964,-0.01347935,-0.01173762,0 .00439447,0.01229523,0.00023054,0.00004533,-0.00073295,-0.00082726,-0. 00125432,-0.00056940,0.03538923,-0.13984890,0.01222012,0.03534394,0.48 229255,0.00133969,0.00097511,-0.00071494,-0.00329902,0.02369239,-0.008 82921,0.05506940,-0.02161340,-0.10673681,0.01851140,0.01006997,-0.0079 7452,0.00027846,0.00021421,0.00013498,0.00011994,-0.00046046,-0.000144 08,-0.00014396,0.01215443,-0.04300435,-0.00725232,0.01979040,0.4470356 3,-0.00183553,-0.00177045,0.00023916,0.00008207,-0.00022096,0.00003776 ,-0.06237630,0.06497249,-0.00818079,0.00440049,-0.01751739,0.00204530, 0.00023393,-0.00031787,0.00003335,0.00018256,-0.00092599,0.00010665,-0 .00096612,0.00046867,0.00129572,-0.01079552,0.01841419,0.00926096,0.08 381760,-0.00142035,-0.00125806,0.00021928,0.00005832,0.00015950,0.0000 2005,0.06400808,-0.17985036,0.01743300,-0.00375503,-0.03311577,0.00448 205,0.00003087,-0.00037488,0.00002974,-0.00035242,0.00007952,0.0000286 8,0.00021494,-0.00015991,-0.00036469,0.01212606,-0.01074083,-0.0094940 0,-0.07934753,0.22840091,0.00013308,0.00019797,0.00042524,0.00001198,- 0.00005089,-0.00004567,-0.00760584,0.01680853,-0.03652536,0.00059526,0 .00439724,0.00320580,-0.00000035,0.00003066,-0.00010921,0.00006610,0.0 0004278,0.00028855,0.00170926,-0.00019105,-0.00169483,0.01415760,-0.01 873606,-0.00250071,0.00888111,-0.02171412,0.04846779,-0.02361357,0.026 70251,-0.00250189,-0.05211732,0.05296010,-0.00551098,0.00003464,0.0001 1220,0.00002661,-0.00318374,0.00005285,0.00005066,-0.00050896,0.000396 74,-0.00003574,-0.00018893,0.00048994,-0.00005353,0.00451681,-0.006021 92,0.00214683,-0.00040387,-0.00049089,0.00091677,-0.00003079,0.0000193 2,-0.00000913,0.07135077,0.01294327,-0.00556503,0.00076435,0.05396810, -0.19058845,0.01512517,-0.00017138,0.00020603,-0.00004978,-0.00031157, 0.00006756,0.00004856,-0.00017159,0.00076077,-0.00005099,0.00014201,0. 00004284,-0.00001734,0.00037942,-0.01844723,0.01637606,-0.00015168,-0. 00045367,0.00090577,-0.00000777,-0.00004560,-0.00000153,-0.06594336,0. 24143466,-0.00102078,0.00086429,0.00366864,-0.00569870,0.01590016,-0.0 3604694,0.00001296,0.00000566,-0.00004485,0.00002518,0.00001876,0.0004 4773,0.00005224,-0.00004658,0.00029888,-0.00001240,-0.00001505,-0.0001 0401,-0.00172003,0.02601795,-0.01010931,0.00128260,0.00103830,-0.00196 350,-0.00000535,-0.00000365,-0.00004534,0.00613135,-0.01984494,0.04790 281,-0.00300474,-0.00224632,-0.00131429,0.00631841,-0.00209150,0.00203 252,-0.08993137,0.00691967,-0.05365107,-0.02654632,-0.01655681,-0.0193 6468,0.00019624,0.00035337,0.00055125,-0.00059453,-0.00077875,0.000395 70,0.00034264,-0.00003178,0.00127086,0.00673622,-0.00087646,0.00043353 ,-0.01047994,0.00803665,-0.01525523,-0.00025027,-0.00044410,-0.0008462 8,0.42568327,-0.00194073,-0.00538567,-0.00195031,0.00045138,-0.0335798 6,-0.01371730,-0.00038316,-0.05635561,0.00006482,-0.01561802,-0.000281 65,-0.01400315,0.00021227,0.00036160,0.00067612,-0.00057198,-0.0008961 3,0.00080013,0.00100902,-0.00100131,-0.00176888,-0.00111541,0.00324817 ,-0.00458911,0.01529252,-0.00439520,0.01846715,-0.00071584,-0.00072572 ,-0.00154469,0.00773052,0.45123974,-0.00224445,-0.00034405,0.00067181, 0.00553795,-0.01965558,0.00058819,-0.05303424,0.00840211,-0.12739285,- 0.01648694,-0.01129742,-0.00230667,0.00003421,0.00000309,-0.00034465,0 .00018299,-0.00009988,-0.00081440,0.00050352,-0.00197678,-0.00251161,- 0.00449452,-0.00358986,-0.04013831,-0.01115665,0.00792513,-0.00914523, -0.00094435,-0.00111632,-0.00165070,0.00285172,0.01632321,0.43379226,0 .00004539,-0.00005006,-0.00003557,-0.00042021,0.00075234,-0.00024422,- 0.02108116,-0.01205351,-0.01139326,-0.00096943,0.00001791,-0.00153079, 0.00000235,0.00001757,0.00010752,-0.00010272,-0.00011941,0.00009508,-0 .00001689,0.00000061,-0.00005998,0.00034593,-0.00041170,-0.00065727,-0 .00055668,0.00015360,-0.00031029,0.00007823,0.00002627,0.00013303,-0.1 3388359,-0.09004023,0.00903019,0.16500773,0.00005452,0.00014130,0.0000 4094,0.00045751,-0.00134518,0.00023302,-0.00662615,0.00071645,-0.00451 695,0.00001893,0.00001384,0.00023659,-0.00003014,-0.00004854,-0.000021 58,-0.00004618,0.00004501,-0.00003803,-0.00001720,-0.00013035,-0.00018 538,-0.00021873,-0.00029364,-0.00136907,0.00020587,0.00042404,0.000177 78,-0.00005719,-0.00015893,-0.00018614,-0.08813405,-0.11182613,0.00815 432,0.10840364,0.14506562,0.00012732,-0.00025904,-0.00002624,-0.000340 18,0.00003096,-0.00030717,-0.02207819,-0.01214357,-0.00502443,-0.00128 947,0.00028050,-0.00209997,0.00004410,0.00006267,0.00015564,-0.0001405 7,-0.00014615,0.00019404,-0.00000775,-0.00039067,-0.00014301,-0.001136 42,-0.00086819,-0.00187091,-0.00043740,-0.00005432,-0.00004979,0.00001 195,0.00000854,0.00001861,0.01085172,0.00944654,-0.03400252,-0.0043111 2,-0.00968368,0.04338307,0.00005216,-0.00012900,-0.00003288,-0.0002693 8,0.00027954,-0.00016905,0.00676101,-0.00185499,-0.01147119,-0.0001459 1,-0.00006406,-0.00044227,-0.00002132,-0.00003591,-0.00004995,0.000036 60,-0.00004437,-0.00016542,-0.00005890,0.00008165,0.00000066,-0.001078 79,0.00019727,-0.00098131,0.00024614,-0.00009197,-0.00041233,0.0000278 9,0.00005906,0.00003954,-0.08631645,0.02392769,0.07970044,-0.01480326, -0.00205147,0.01730293,0.10279751,-0.00001854,0.00004420,0.00007034,0. 00063662,-0.00139750,0.00009936,-0.00046602,0.00314061,-0.00293381,-0. 00053949,-0.00044926,-0.00067142,-0.00004000,-0.00005401,-0.00004269,- 0.00007803,0.00003883,-0.00007111,-0.00003313,-0.00004112,-0.00007285, 0.00001646,0.00013540,0.00002367,0.00006048,0.00023527,0.00051458,-0.0 0007556,-0.00014914,-0.00017737,0.02265746,-0.04363146,-0.03444025,-0. 00935625,0.00344791,0.00933252,-0.03441601,0.05952703,0.00025090,-0.00 001111,-0.00008069,-0.00029972,0.00023450,-0.00012513,0.00158683,-0.00 503729,-0.03534578,-0.00042944,-0.00050035,-0.00072063,-0.00007495,-0. 00007561,0.00000599,-0.00004377,0.00007749,-0.00004965,-0.00010807,0.0 0003250,-0.00017731,-0.00132609,0.00004989,-0.00192208,-0.00017648,0.0 0044373,-0.00050370,0.00005389,-0.00004229,0.00008150,0.07846318,-0.03 653297,-0.15015211,0.00911548,0.00166288,-0.00362653,-0.09151107,0.045 70336,0.19121547,-0.02733605,-0.01546542,-0.02309631,-0.06640629,-0.02 381767,-0.03122993,-0.01125766,0.01785206,-0.01216854,-0.00583006,0.00 107686,-0.00302024,-0.00146573,0.00044349,0.00071247,0.00048314,-0.000 00423,0.00094042,0.00455149,0.00180002,0.00018947,0.00029292,0.0009813 5,-0.00023183,-0.00081954,-0.00016270,-0.00160291,0.00394694,0.0008674 2,0.00197794,-0.07473968,0.04255197,-0.00337738,0.00566794,-0.01285819 ,0.00098184,-0.00745921,0.02013439,0.00462547,0.44300001,-0.01565092,0 .00220031,-0.00504734,-0.01593984,-0.09164400,-0.04481386,0.01557926,- 0.00818668,0.01428157,0.00072172,-0.00222376,0.00113644,0.00013548,-0. 00012844,-0.00043587,-0.00001194,-0.00002755,-0.00017882,0.00118721,0. 00484593,-0.00485405,-0.00019756,-0.00019275,0.00170501,0.00011627,0.0 0014680,0.00021608,-0.00624115,-0.02539554,-0.02133538,0.03776393,-0.1 6190842,0.00786611,0.00109787,-0.03426657,0.00381042,0.01344531,-0.018 93919,-0.00641825,-0.00985348,0.42799779,-0.01904479,-0.00504458,-0.00 400589,-0.02655343,-0.05108500,-0.11558759,-0.01315404,0.02120062,-0.0 0723105,-0.00255230,-0.00065096,0.00032982,-0.00000560,0.00010074,-0.0 0071023,0.00009206,-0.00003967,-0.00024169,-0.00272000,-0.00891353,-0. 03955288,-0.00072728,0.00141992,-0.00326749,-0.00143614,-0.00018549,-0 .00195378,-0.00079835,-0.01027508,-0.00257049,-0.00557721,0.01483168,- 0.05894245,-0.00007728,0.00473967,0.00303046,0.00898989,-0.01758006,0. 00066047,0.01590479,-0.00965193,0.43968709,-0.00038732,-0.00056189,-0. 00075485,-0.01778577,-0.00900184,-0.01091215,-0.00021832,0.00026585,-0 .00006843,0.00009609,-0.00001381,0.00001278,-0.00010499,-0.00002520,0. 00002790,-0.00003617,0.00001278,0.00004936,-0.00005814,0.00020544,-0.0 0133487,-0.00004469,-0.00000385,-0.00016343,-0.00004338,0.00007015,-0. 00004543,0.00010026,-0.00046942,-0.00001096,-0.01860286,0.01362647,-0. 00105043,0.00076083,0.00007577,-0.00007298,-0.00038947,0.00080056,0.00 003498,-0.21358103,-0.00172145,-0.00081637,0.26413392,-0.00051489,-0.0 0094459,-0.00148123,-0.01688040,-0.00227005,-0.00629136,0.00052195,-0. 00158634,-0.00005388,-0.00010793,0.00013099,-0.00009278,-0.00014898,0. 00008244,0.00010318,0.00005386,0.00000109,0.00012302,-0.00003674,0.000 31677,0.00013231,0.00000871,-0.00000288,0.00006810,0.00014380,0.000011 12,0.00024004,-0.00056167,-0.00031745,-0.00033382,0.02742849,-0.010362 00,0.00110486,0.00090844,-0.00032947,0.00009791,0.00066987,-0.00160554 ,0.00006380,-0.00315136,-0.03312001,-0.00019708,0.00052011,0.04762750, -0.00055228,-0.00135154,-0.00172359,-0.02268040,-0.00742719,-0.0053297 5,-0.00032890,0.00000874,-0.00027062,-0.00005189,0.00024592,-0.0000666 1,-0.00019985,0.00003008,0.00015890,0.00005153,0.00001478,0.00014445,- 0.00130555,-0.00054512,-0.00207543,-0.00026755,0.00025307,-0.00024199, -0.00001730,0.00000865,-0.00002992,-0.00024815,-0.00024374,0.00003583, -0.00352907,0.00147173,0.00339752,-0.00015297,0.00006974,0.00063480,-0 .00001836,0.00019439,0.00003345,0.00171743,0.00021104,-0.03301983,0.00 665291,0.00336637,0.04169581,-0.00048094,-0.00020629,-0.00073792,0.004 68716,0.00079578,-0.00778985,-0.00031305,0.00069463,-0.00020592,-0.000 04057,0.00005708,0.00001506,-0.00001249,-0.00003717,-0.00016354,-0.000 06090,0.00000381,-0.00007265,-0.00030955,-0.00073446,-0.00046099,-0.00 001970,-0.00006707,-0.00002472,-0.00005385,-0.00000255,-0.00010116,0.0 0020582,0.00013131,0.00007001,0.00449051,0.00581397,-0.00608768,-0.000 22021,0.00060925,-0.00001618,0.00062815,0.00061876,-0.00036636,-0.0495 1293,-0.02126183,0.04812658,-0.01416263,-0.00885740,0.02032888,0.05519 622,0.00027394,0.00001700,0.00006818,0.00173527,0.00436422,-0.01317434 ,0.00033049,-0.00138749,0.00007818,-0.00000381,0.00013365,-0.00011530, 0.00002959,0.00006650,-0.00008137,0.00000067,-0.00000042,-0.00000166,- 0.00062030,-0.00088624,-0.00093383,0.00003267,-0.00008521,0.00003878,0 .00014173,-0.00001215,0.00018504,0.00002108,0.00002634,-0.00075888,-0. 00074530,-0.02431152,0.02375665,0.00048168,-0.00174298,0.00022127,0.00 029147,-0.00041094,0.00043835,-0.02040353,-0.05957322,0.06093805,-0.00 379788,0.00232071,0.00358794,0.02238569,0.08145368,-0.00070363,-0.0000 8470,-0.00085583,0.00042842,-0.00276337,-0.03449718,-0.00014262,-0.000 08270,-0.00008851,0.00018479,0.00014318,-0.00007865,0.00001725,-0.0001 1177,-0.00002841,-0.00011348,0.00000556,-0.00000801,-0.00072500,-0.001 19839,-0.00167015,-0.00005374,-0.00012065,-0.00017206,-0.00002568,0.00 008560,0.00002633,0.00022038,-0.00053751,-0.00025540,-0.00047750,0.013 08564,-0.00591840,-0.00004137,0.00036276,-0.00000036,-0.00005409,-0.00 026998,0.00092769,0.04559949,0.06156094,-0.17100594,0.00793940,0.00321 884,-0.00313890,-0.05219107,-0.07345558,0.21688993,0.00001645,-0.00009 668,0.00002127,-0.00064059,0.00100742,-0.00003617,-0.01866471,-0.01063 137,0.01600044,-0.00073238,0.00059845,0.00139783,0.00001576,-0.0000014 9,-0.00008678,-0.00012273,-0.00012363,-0.00003338,0.00589859,0.0012243 7,-0.00064491,-0.11590268,-0.08375274,0.02038739,-0.00053202,0.0000715 9,0.00034016,0.00011692,-0.00000865,-0.00019297,-0.00006443,-0.0001180 3,0.00016472,0.00014351,0.00004597,0.00008864,-0.00003855,0.00002243,- 0.00002711,-0.00002436,0.00000056,-0.00009740,0.00008088,0.00004171,0. 00000063,-0.00000785,-0.00002034,0.00001163,0.15259387,0.00014807,0.00 022979,-0.00010981,0.00083889,-0.00146801,0.00018575,-0.00181275,0.003 98643,0.00210715,0.00030420,-0.00028840,-0.00074178,-0.00005943,-0.000 06067,0.00006445,-0.00000494,0.00012617,0.00005475,-0.01087120,-0.0295 4426,0.00579134,-0.08484550,-0.11968355,0.02021861,0.00022660,0.000529 28,-0.00030029,-0.00008677,-0.00012714,0.00025875,0.00005379,-0.000215 01,0.00019977,0.00003822,0.00020053,0.00005169,-0.00003690,0.00006991, -0.00000233,-0.00009542,0.00000582,-0.00012851,0.00003454,0.00000246,0 .00004794,0.00002407,-0.00000354,0.00003687,0.10731823,0.15027279,-0.0 0001546,0.00019865,-0.00000933,0.00043984,0.00013840,-0.00026605,0.020 68863,0.00927080,-0.00920790,0.00111990,-0.00077841,-0.00178596,-0.000 07434,-0.00005558,0.00013529,0.00010941,0.00021927,0.00009122,0.001702 41,0.00470390,0.00312842,0.02211836,0.02368654,-0.03319087,0.00035645, 0.00008773,-0.00002480,-0.00000722,-0.00000265,-0.00000193,0.00036536, 0.00029017,-0.00082271,-0.00011254,-0.00016874,-0.00072930,0.00006013, 0.00000500,0.00006122,-0.00018785,-0.00003424,0.00012183,-0.00000771,0 .00002848,-0.00007928,0.00002852,0.00001491,0.00001894,-0.02013557,-0. 01902127,0.05501679,-0.00015272,-0.00037572,0.00073946,-0.01713747,-0. 00429196,0.01372144,-0.00013547,0.00024186,0.00006397,0.00013301,0.000 01587,-0.00005166,-0.00009088,-0.00005109,0.00000846,-0.00003988,0.000 00603,-0.00003553,-0.20509677,0.01224026,0.01388066,-0.01543872,0.0123 4960,-0.00028138,-0.00004263,0.00009070,0.00001152,0.00006892,-0.00045 764,0.00014507,-0.00003368,-0.00008196,-0.00015750,0.00007927,0.000041 49,0.00003728,-0.00000859,0.00002479,0.00002720,-0.00022147,0.00021524 ,0.00026620,0.00021341,-0.00000715,0.00017421,0.00000163,-0.00008894,- 0.00000965,0.00056193,0.00027604,-0.00009415,0.26134572,-0.00014206,-0 .00045484,0.00123616,-0.01152626,0.00238955,0.00633827,0.00049175,-0.0 0193180,0.00019546,-0.00020782,0.00008937,0.00006052,-0.00012859,0.000 04751,-0.00006423,0.00005626,-0.00001152,-0.00007447,0.01388578,-0.034 33791,0.00043592,0.02455824,-0.00904508,-0.00049447,0.00018258,-0.0000 2647,-0.00030283,-0.00057797,0.00000371,0.00040405,0.00000171,0.000027 86,0.00004542,0.00004560,-0.00001306,-0.00004422,-0.00001713,-0.000008 40,-0.00001508,0.00009126,-0.00013584,-0.00015906,-0.00005324,0.000114 65,-0.00014204,-0.00001390,0.00003132,-0.00001240,0.00059645,-0.000419 43,-0.00004527,-0.01108950,0.04468912,0.00046044,0.00105442,-0.0021987 6,0.02353953,0.00485673,-0.00914944,0.00034099,0.00053703,-0.00030466, 0.00017485,-0.00017298,0.00001419,0.00024360,-0.00008109,0.00013785,-0 .00011784,0.00001825,0.00014176,0.01724697,-0.00103965,-0.02932599,-0. 00159316,0.00098639,0.00397530,-0.00004526,0.00000849,0.00005697,0.000 44613,0.00014050,-0.00010116,-0.00017685,-0.00009190,0.00010863,0.0000 1691,-0.00003587,-0.00006211,0.00003292,0.00001568,0.00002453,0.000503 32,-0.00007766,-0.00074711,-0.00011941,-0.00011509,-0.00071340,0.00004 692,0.00003654,0.00005932,-0.00019548,0.00012478,0.00028318,-0.0104904 9,0.00125372,0.05184784,-0.00102211,0.00059546,0.00131497,0.00561604,- 0.00014770,-0.00323817,-0.00021748,-0.00023029,0.00046796,0.00030663,0 .00001789,0.00061650,0.00017277,-0.00020347,-0.00038323,-0.00016245,-0 .00005156,-0.00031766,-0.05983323,-0.01486789,-0.03868796,0.00280876,- 0.00132364,-0.00619487,-0.00001826,0.00007010,-0.00027225,-0.00021274, -0.00059077,0.00009631,0.00011196,-0.00014172,-0.00004796,-0.00003827, 0.00008401,0.00014930,-0.00001474,0.00004175,0.00009396,0.00107815,0.0 0087411,-0.00057630,0.00010785,0.00003018,0.00041079,-0.00011992,-0.00 019134,0.00002225,0.00013691,0.00005353,-0.00003257,-0.02294728,-0.016 89742,-0.02880760,0.25793421,0.00010132,0.00102131,-0.00004509,0.00452 779,0.00708105,-0.00256416,0.00084263,-0.00179443,0.00091086,-0.000206 15,-0.00004727,-0.00046681,-0.00005969,-0.00035285,-0.00027028,0.00007 099,0.00003286,0.00006654,-0.01260772,-0.10049743,-0.07728010,0.000423 56,-0.04473402,-0.02218011,0.00013972,0.00007989,-0.00032903,0.0001884 4,-0.00043212,-0.00078774,0.00025920,0.00006757,-0.00015546,0.00004660 ,0.00003346,0.00015201,-0.00007906,0.00000847,0.00005803,-0.00038528,0 .00028362,0.00134406,-0.00001762,-0.00006315,0.00008372,0.00012645,0.0 0011810,0.00020796,0.00191566,-0.00079102,0.00122607,-0.00759660,0.003 65170,-0.00267676,-0.09773495,0.29207280,-0.00045386,-0.00007296,-0.00 133533,-0.00302019,-0.00823644,-0.04243340,0.00058217,-0.00096568,0.00 082100,0.00111917,-0.00052350,0.00049336,-0.00009731,-0.00019308,0.000 02273,-0.00053645,-0.00000765,-0.00029621,-0.04499376,-0.08076238,-0.1 3996823,-0.00152133,-0.02944594,-0.01547275,0.00000045,0.00019976,-0.0 0038263,0.00003209,-0.00101527,0.00079199,-0.00040359,-0.00009365,-0.0 0001161,0.00004959,0.00020275,0.00007290,0.00001350,0.00012824,0.00024 711,0.00172656,0.00206744,-0.00458638,0.00047431,0.00010040,0.00044457 ,-0.00043736,-0.00075617,-0.00033663,0.00119075,-0.00103676,0.00043531 ,-0.01753370,-0.00923443,-0.01254512,0.14992563,0.07335857,0.30068653, 0.00001013,0.00000902,0.00010738,-0.00067261,0.00134305,0.00060602,0.0 0905863,0.00102014,-0.00057558,0.00019973,-0.00105580,0.00127532,-0.00 002230,-0.00004226,-0.00016520,-0.00014616,0.00024360,-0.00053319,-0.0 1623516,0.01891567,-0.02352772,-0.08003730,0.00577925,-0.07875930,-0.0 0042434,0.00034915,-0.00062357,0.00014867,-0.00008497,-0.00037377,0.00 070346,-0.00006316,0.00089276,-0.00001784,0.00010306,0.00031280,0.0000 0319,0.00005762,0.00017345,0.00018640,0.00020323,-0.00016684,0.0000310 1,-0.00001144,0.00021549,-0.00003644,-0.00004615,0.00009809,-0.0199575 8,-0.01138765,-0.02188911,0.00062224,0.00131890,0.00057865,-0.00013038 ,0.02399007,-0.00026934,0.15350450,0.00031835,0.00057370,0.00077485,0. 00018036,-0.00114388,0.00004564,-0.00394795,0.00323514,-0.00940113,-0. 00090561,-0.00019398,0.00065007,-0.00020914,-0.00019147,-0.00030242,0. 00016184,0.00002562,-0.00005321,0.01754857,-0.01584312,0.01335579,0.00 212972,-0.05962804,0.01477229,-0.00044364,0.00016272,0.00073002,-0.000 06300,-0.00009849,-0.00000552,0.00165666,-0.00008012,-0.00212171,0.000 16369,0.00011238,0.00029633,-0.00041101,0.00004799,-0.00024141,-0.0002 5159,0.00000452,0.00005905,0.00001025,-0.00008281,0.00002166,0.0000623 3,0.00001277,0.00007163,-0.01886339,-0.00134816,-0.02132161,-0.0004449 5,-0.00116049,-0.00065089,0.03988737,-0.06718179,0.02139149,0.01675989 ,0.38914475,0.00038799,0.00113792,0.00016866,-0.00036808,0.00157869,0. 00062909,-0.00333593,-0.00472448,-0.04203473,-0.00010148,-0.00055178,- 0.00134942,-0.00034896,-0.00038536,-0.00021225,-0.00024924,0.00009228, -0.00003590,-0.02473515,0.02197601,-0.02528979,-0.08523537,0.01326085, -0.16057460,-0.00067663,0.00091075,0.00040837,0.00018875,-0.00020692,- 0.00037082,0.00279188,-0.00119810,-0.00384953,0.00036048,0.00032246,0. 00039500,-0.00074320,0.00018510,-0.00038916,-0.00030537,-0.00019607,-0 .00002358,0.00017092,-0.00008552,0.00011996,0.00006476,-0.00004334,0.0 0026422,-0.01646935,-0.00823625,-0.01053195,0.00028405,0.00197978,0.00 031501,0.00610734,0.00067620,0.00987378,0.14896027,0.03364363,0.307982 50,0.00071579,-0.00013922,0.00039254,0.00053575,0.00145977,0.00186271, 0.00019296,0.00035284,0.00103212,-0.00037972,0.00049970,-0.00012578,-0 .00003120,-0.00000294,0.00018795,0.00024137,0.00004545,0.00044029,-0.0 2507200,-0.00749987,-0.03594530,-0.00966346,-0.02118208,-0.00632865,-0 .00001143,-0.00013575,0.00031317,-0.00006037,0.00029087,-0.00013357,-0 .00006606,0.00015416,0.00014400,-0.00002322,-0.00005361,-0.00005771,0. 00002823,-0.00004394,-0.00006088,-0.00059143,-0.00046255,0.00096960,-0 .00011515,-0.00005854,-0.00019670,0.00014081,0.00019625,0.00003089,-0. 00290977,-0.00006217,-0.00459446,-0.00147741,-0.00019471,-0.00152739,- 0.14200831,0.07745321,-0.05628903,-0.04351945,-0.03613555,-0.02425439, 0.42943008,-0.00065605,-0.00077591,-0.00062194,-0.00030732,-0.00163671 ,-0.00074193,0.00139192,-0.00093456,0.00161141,0.00105191,0.00039279,0 .00039700,0.00030542,0.00032088,0.00041313,-0.00030660,-0.00002198,-0. 00020984,-0.00732516,0.02055166,0.02149522,-0.02184925,-0.00808880,-0. 04721664,0.00023781,-0.00025783,-0.00043916,-0.00012307,-0.00010162,0. 00056620,-0.00108566,-0.00000292,0.00112617,-0.00013440,-0.00004397,-0 .00022107,0.00030604,-0.00001060,0.00013715,0.00073801,0.00033841,-0.0 0084736,0.00005698,0.00008045,0.00012206,-0.00016175,-0.00016279,-0.00 014734,0.00136699,-0.00156967,0.00263972,-0.00118096,-0.00403218,-0.00 488995,0.06856935,-0.09441563,0.01287463,-0.02646397,-0.20388913,-0.02 546938,0.03167503,0.37412818,0.00031254,0.00019530,-0.00172496,-0.0016 0009,-0.00133775,-0.00258715,-0.00218388,-0.00040679,-0.00295820,0.000 26834,-0.00029738,-0.00179398,0.00007648,0.00001353,-0.00008926,0.0001 4985,0.00003304,-0.00001971,-0.03450236,0.01104793,-0.03538057,-0.0122 6854,-0.03852146,-0.02214005,-0.00012230,0.00001677,0.00010425,-0.0000 6959,-0.00003467,-0.00000164,0.00053294,-0.00006811,-0.00059938,0.0000 3587,0.00004227,0.00005786,-0.00009397,0.00001475,-0.00012720,0.000214 25,0.00020053,-0.00041620,0.00003198,-0.00001513,0.00002519,-0.0000096 0,-0.00005348,-0.00008678,-0.00153926,0.00052441,-0.00256489,-0.000494 04,-0.00118159,-0.00153845,-0.05398219,0.02024765,-0.07517100,-0.01932 173,-0.03001451,-0.06420051,0.03700902,0.02717808,0.47476451,-0.000012 44,-0.00010446,-0.00037312,0.00019972,0.00008185,0.00018817,-0.0000671 3,0.00008481,0.00004771,-0.00003070,0.00002356,-0.00029042,0.00006821, 0.00002783,0.00004672,0.00006172,0.00003129,0.00007070,-0.00223874,0.0 0029400,0.00067983,-0.00035474,-0.00028086,-0.00168914,0.00001212,-0.0 0003864,0.00001435,-0.00002682,0.00004007,0.00002321,-0.00008194,0.000 00803,0.00010196,-0.00000883,-0.00001537,-0.00003180,0.00003234,-0.000 00916,-0.00000680,-0.00004891,-0.00005299,0.00016409,-0.00001919,0.000 00253,-0.00002640,0.00001794,0.00002981,-0.00000347,0.00000045,-0.0001 1226,0.00023011,-0.00024416,-0.00017818,-0.00026645,-0.03800460,0.0070 6817,-0.00466932,-0.00712207,-0.01540093,0.00204163,-0.16525170,-0.048 32714,0.05335525,0.21666685,0.00001930,0.00001828,-0.00009040,-0.00021 492,-0.00022865,-0.00009259,0.00034879,0.00006876,0.00023325,-0.000020 64,-0.00008477,-0.00032151,0.00001927,0.00002864,0.00003413,0.00004055 ,0.00000709,-0.00002633,0.00183113,-0.00078128,-0.00311908,-0.00188041 ,-0.00213925,0.00324863,-0.00000433,-0.00002333,0.00003371,0.00000118, 0.00001630,-0.00001531,-0.00002604,0.00004959,0.00011468,-0.00000643,- 0.00001349,0.00000202,0.00001279,-0.00000585,0.00000754,-0.00002925,-0 .00000254,-0.00002151,-0.00000192,-0.00000292,-0.00001790,0.00000570,0 .00000703,-0.00001323,-0.00042424,-0.00000465,-0.00069233,0.00012421,0 .00036208,0.00055565,0.01673505,0.00215856,0.00495280,-0.02694829,-0.0 3050058,-0.00240032,-0.04772414,-0.04368330,0.01730984,0.05994236,0.06 889408,-0.00014118,0.00037299,-0.00076746,-0.00000985,0.00005285,0.000 11983,-0.00005254,-0.00002919,0.00008995,0.00020795,-0.00049903,-0.000 64501,0.00002537,0.00010178,-0.00018430,0.00009930,-0.00009122,-0.0001 5567,-0.00128891,0.00060505,0.00119610,-0.00030867,-0.00071245,0.00066 066,0.00000886,-0.00002427,0.00001321,-0.00001320,0.00002623,0.0000124 8,0.00007820,0.00004436,-0.00002966,-0.00000408,-0.00001026,0.00002588 ,-0.00001417,-0.00000934,-0.00001117,0.00009335,0.00001192,-0.00001043 ,-0.00001313,0.00001041,0.00002566,-0.00001596,-0.00000409,-0.00000961 ,-0.00005001,-0.00000175,-0.00025113,-0.00006186,-0.00016351,-0.000373 99,-0.01408360,0.00050530,0.00330885,-0.00588223,-0.00472924,0.0050682 0,0.05896701,0.01950201,-0.05976538,-0.05694631,-0.02069309,0.06229493 ,-0.00003596,0.00003532,0.00019264,-0.00032500,-0.00035259,-0.00035395 ,-0.00006525,-0.00007256,-0.00006169,0.00000488,-0.00000485,0.00011906 ,-0.00000151,0.00000035,-0.00004679,0.00000795,-0.00002381,-0.00003086 ,-0.00102526,0.00342637,-0.00120850,-0.00009288,-0.00022559,-0.0003109 3,0.00001088,0.00000738,0.00000480,0.00000111,-0.00003510,0.00002531,0 .00001318,0.00001200,-0.00006197,0.00001114,0.00000824,0.00001225,-0.0 0000859,0.00000490,0.00000509,0.00008713,0.00005384,-0.00020961,0.0000 2507,0.00000714,0.00002386,-0.00001710,-0.00003279,-0.00001137,0.00003 234,0.00005863,-0.00006824,0.00004094,-0.00020144,-0.00029160,-0.00354 289,0.00153370,-0.02488826,0.00385434,-0.00180122,-0.00453462,-0.04010 492,0.00222051,0.03420103,-0.00354724,-0.00179966,0.01940562,0.0446775 9,0.00002610,-0.00000167,-0.00002824,0.00021041,0.00035714,0.00026198, -0.00060920,0.00003807,-0.00052877,-0.00003613,-0.00000805,0.00017089, -0.00000700,0.00002878,-0.00000672,0.00000107,0.00000859,-0.00003813,0 .00082110,-0.00351509,0.00067283,0.00260877,-0.00482877,-0.00046076,-0 .00004686,0.00003117,0.00002336,0.00001391,0.00004763,-0.00001905,0.00 015534,-0.00003602,-0.00022414,0.00001842,0.00001181,0.00001771,-0.000 03880,0.00000743,-0.00003231,-0.00005869,-0.00007854,0.00014617,-0.000 01107,-0.00000119,-0.00001019,0.00001367,0.00002510,0.00001832,-0.0001 6895,0.00010003,-0.00038978,0.00004022,0.00016995,0.00024379,0.0054230 5,0.00369938,0.01706775,-0.00398872,-0.01197821,-0.03226542,0.00156639 ,-0.03618246,-0.00489349,-0.00311426,0.00586016,0.00573454,-0.00281852 ,0.04624419,-0.00000883,-0.00005943,0.00010057,-0.00007974,-0.00022335 ,-0.00020804,-0.00008618,0.00005619,-0.00014895,-0.00004761,0.00005791 ,0.00006607,0.00002860,0.00004117,-0.00004929,0.00005384,-0.00002342,- 0.00003855,-0.00010492,0.00163660,-0.00133129,0.00063756,-0.00061523,- 0.00094717,0.00001426,-0.00005887,0.00001440,-0.00003325,0.00004390,0. 00000757,-0.00002261,0.00005621,0.00007428,-0.00001367,-0.00002946,-0. 00002602,0.00001919,-0.00001800,-0.00002611,0.00003360,-0.00002342,0.0 0004307,-0.00002452,0.00000800,-0.00002690,0.00000021,0.00001409,-0.00 003533,-0.00009510,-0.00008757,0.00017381,-0.00014960,-0.00001565,0.00 009545,-0.01258043,0.00791759,-0.02465868,-0.00113318,-0.01696966,-0.0 1636270,0.02816414,-0.00725859,-0.20378602,0.00733946,0.00101134,-0.01 061198,-0.02191122,0.01453973,0.25768159||-0.00000299,-0.00000355,0.00 000319,0.00000087,-0.00000132,-0.00001682,-0.00000926,0.00000124,-0.00 000051,0.00000238,-0.00000764,0.00000728,0.00000402,0.00000514,-0.0000 0435,0.00000148,0.00000224,-0.00000026,-0.00001742,0.00002683,0.000026 76,0.00005332,-0.00002093,-0.00001363,-0.00000025,0.00000002,-0.000004 47,-0.00000002,0.00000249,-0.00000439,-0.00001785,0.00001554,0.0000041 2,0.00000281,0.00000175,-0.00000234,0.00000571,-0.00000005,-0.00000260 ,0.00000989,-0.00001220,0.00000306,-0.00000113,0.00000099,0.00000183,- 0.00000359,-0.00000034,0.00000019,-0.00001130,-0.00001083,-0.00000266, -0.00000531,-0.00001256,-0.00000071,0.00000998,0.00000961,-0.00002116, -0.00004089,-0.00003166,-0.00000061,0.00002945,0.00003809,0.00004900,- 0.00001403,0.00000926,-0.00000620,0.00000411,-0.00001212,-0.00001470|| |@ IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 22:50:40 2017.