Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4848. 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 11-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New f older\Endo_Product_OPT.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 -4.26179 -1.04661 0. C -2.7449 -1.04661 0. C -2.16718 0.35604 0. C -3.08007 1.33667 0.70521 H -1.16328 0.34927 0.49859 H -2.38026 -1.60545 0.90147 H -2.58839 2.3427 0.75405 H -4.63762 -1.97504 -0.5033 O -2.2256 -1.80186 -1.23755 O -1.65031 0.17109 -1.38429 C -4.82299 0.17344 -0.6981 H -5.40394 0.07779 -1.59155 C -4.4188 1.4576 0.00165 H -5.0545 2.31772 0.03305 C -4.48579 -0.69389 1.58953 H -5.54056 -0.5266 1.65572 H -4.19412 -1.42353 2.3158 C -3.59015 0.48392 2.01638 H -2.72214 0.13107 2.53306 H -4.19493 1.0587 2.68629 C -0.99299 -1.24724 -1.23878 H -0.36218 -1.21248 -0.37521 H -0.50277 -1.79433 -2.01678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5169 estimate D2E/DX2 ! ! R2 R(1,8) 1.121 estimate D2E/DX2 ! ! R3 R(1,11) 1.5135 estimate D2E/DX2 ! ! R4 R(1,15) 1.6435 estimate D2E/DX2 ! ! R5 R(2,3) 1.517 estimate D2E/DX2 ! ! R6 R(2,6) 1.1216 estimate D2E/DX2 ! ! R7 R(2,9) 1.54 estimate D2E/DX2 ! ! R8 R(3,4) 1.514 estimate D2E/DX2 ! ! R9 R(3,5) 1.1209 estimate D2E/DX2 ! ! R10 R(3,10) 1.4892 estimate D2E/DX2 ! ! R11 R(4,7) 1.1208 estimate D2E/DX2 ! ! R12 R(4,13) 1.5172 estimate D2E/DX2 ! ! R13 R(4,18) 1.6452 estimate D2E/DX2 ! ! R14 R(9,21) 1.3516 estimate D2E/DX2 ! ! R15 R(10,21) 1.57 estimate D2E/DX2 ! ! R16 R(11,12) 1.07 estimate D2E/DX2 ! ! R17 R(11,13) 1.5173 estimate D2E/DX2 ! ! R18 R(13,14) 1.07 estimate D2E/DX2 ! ! R19 R(15,16) 1.07 estimate D2E/DX2 ! ! R20 R(15,17) 1.07 estimate D2E/DX2 ! ! R21 R(15,18) 1.54 estimate D2E/DX2 ! ! R22 R(18,19) 1.07 estimate D2E/DX2 ! ! R23 R(18,20) 1.07 estimate D2E/DX2 ! ! R24 R(21,22) 1.07 estimate D2E/DX2 ! ! R25 R(21,23) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,8) 109.5893 estimate D2E/DX2 ! ! A2 A(2,1,11) 111.764 estimate D2E/DX2 ! ! A3 A(2,1,15) 97.8331 estimate D2E/DX2 ! ! A4 A(8,1,11) 109.6479 estimate D2E/DX2 ! ! A5 A(8,1,15) 124.4924 estimate D2E/DX2 ! ! A6 A(11,1,15) 102.8589 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.3857 estimate D2E/DX2 ! ! A8 A(1,2,6) 108.9728 estimate D2E/DX2 ! ! A9 A(1,2,9) 109.7071 estimate D2E/DX2 ! ! A10 A(3,2,6) 109.6878 estimate D2E/DX2 ! ! A11 A(3,2,9) 108.9678 estimate D2E/DX2 ! ! A12 A(6,2,9) 106.9726 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.6698 estimate D2E/DX2 ! ! A14 A(2,3,5) 109.603 estimate D2E/DX2 ! ! A15 A(2,3,10) 90.9941 estimate D2E/DX2 ! ! A16 A(4,3,5) 109.678 estimate D2E/DX2 ! ! A17 A(4,3,10) 136.2772 estimate D2E/DX2 ! ! A18 A(5,3,10) 95.8468 estimate D2E/DX2 ! ! A19 A(3,4,7) 109.7033 estimate D2E/DX2 ! ! A20 A(3,4,13) 111.5712 estimate D2E/DX2 ! ! A21 A(3,4,18) 102.8522 estimate D2E/DX2 ! ! A22 A(7,4,13) 109.6182 estimate D2E/DX2 ! ! A23 A(7,4,18) 124.5096 estimate D2E/DX2 ! ! A24 A(13,4,18) 97.8929 estimate D2E/DX2 ! ! A25 A(2,9,21) 96.1433 estimate D2E/DX2 ! ! A26 A(3,10,21) 99.867 estimate D2E/DX2 ! ! A27 A(1,11,12) 120.957 estimate D2E/DX2 ! ! A28 A(1,11,13) 111.7624 estimate D2E/DX2 ! ! A29 A(12,11,13) 127.2562 estimate D2E/DX2 ! ! A30 A(4,13,11) 112.4246 estimate D2E/DX2 ! ! A31 A(4,13,14) 125.078 estimate D2E/DX2 ! ! A32 A(11,13,14) 122.3862 estimate D2E/DX2 ! ! A33 A(1,15,16) 103.1631 estimate D2E/DX2 ! ! A34 A(1,15,17) 118.2262 estimate D2E/DX2 ! ! A35 A(1,15,18) 110.6673 estimate D2E/DX2 ! ! A36 A(16,15,17) 109.4712 estimate D2E/DX2 ! ! A37 A(16,15,18) 115.8861 estimate D2E/DX2 ! ! A38 A(17,15,18) 100.071 estimate D2E/DX2 ! ! A39 A(4,18,15) 110.8456 estimate D2E/DX2 ! ! A40 A(4,18,19) 107.7138 estimate D2E/DX2 ! ! A41 A(4,18,20) 113.3148 estimate D2E/DX2 ! ! A42 A(15,18,19) 110.6968 estimate D2E/DX2 ! ! A43 A(15,18,20) 104.8122 estimate D2E/DX2 ! ! A44 A(19,18,20) 109.4712 estimate D2E/DX2 ! ! A45 A(9,21,10) 89.3682 estimate D2E/DX2 ! ! A46 A(9,21,22) 123.3825 estimate D2E/DX2 ! ! A47 A(9,21,23) 102.0442 estimate D2E/DX2 ! ! A48 A(10,21,22) 106.9945 estimate D2E/DX2 ! ! A49 A(10,21,23) 125.8972 estimate D2E/DX2 ! ! A50 A(22,21,23) 109.4712 estimate D2E/DX2 ! ! D1 D(8,1,2,3) 151.5381 estimate D2E/DX2 ! ! D2 D(8,1,2,6) -86.6665 estimate D2E/DX2 ! ! D3 D(8,1,2,9) 30.1435 estimate D2E/DX2 ! ! D4 D(11,1,2,3) 29.7777 estimate D2E/DX2 ! ! D5 D(11,1,2,6) 151.5731 estimate D2E/DX2 ! ! D6 D(11,1,2,9) -91.6168 estimate D2E/DX2 ! ! D7 D(15,1,2,3) -77.4886 estimate D2E/DX2 ! ! D8 D(15,1,2,6) 44.3068 estimate D2E/DX2 ! ! D9 D(15,1,2,9) 161.1168 estimate D2E/DX2 ! ! D10 D(2,1,11,12) 116.247 estimate D2E/DX2 ! ! D11 D(2,1,11,13) -62.0803 estimate D2E/DX2 ! ! D12 D(8,1,11,12) -5.4796 estimate D2E/DX2 ! ! D13 D(8,1,11,13) 176.193 estimate D2E/DX2 ! ! D14 D(15,1,11,12) -139.7684 estimate D2E/DX2 ! ! D15 D(15,1,11,13) 41.9043 estimate D2E/DX2 ! ! D16 D(2,1,15,16) 171.779 estimate D2E/DX2 ! ! D17 D(2,1,15,17) -67.2859 estimate D2E/DX2 ! ! D18 D(2,1,15,18) 47.2084 estimate D2E/DX2 ! ! D19 D(8,1,15,16) -67.8801 estimate D2E/DX2 ! ! D20 D(8,1,15,17) 53.0549 estimate D2E/DX2 ! ! D21 D(8,1,15,18) 167.5492 estimate D2E/DX2 ! ! D22 D(11,1,15,16) 57.2403 estimate D2E/DX2 ! ! D23 D(11,1,15,17) 178.1753 estimate D2E/DX2 ! ! D24 D(11,1,15,18) -67.3304 estimate D2E/DX2 ! ! D25 D(1,2,3,4) 30.0795 estimate D2E/DX2 ! ! D26 D(1,2,3,5) 151.8248 estimate D2E/DX2 ! ! D27 D(1,2,3,10) -111.61 estimate D2E/DX2 ! ! D28 D(6,2,3,4) -91.308 estimate D2E/DX2 ! ! D29 D(6,2,3,5) 30.4373 estimate D2E/DX2 ! ! D30 D(6,2,3,10) 127.0025 estimate D2E/DX2 ! ! D31 D(9,2,3,4) 151.8957 estimate D2E/DX2 ! ! D32 D(9,2,3,5) -86.359 estimate D2E/DX2 ! ! D33 D(9,2,3,10) 10.2062 estimate D2E/DX2 ! ! D34 D(1,2,9,21) 159.3439 estimate D2E/DX2 ! ! D35 D(3,2,9,21) 35.9172 estimate D2E/DX2 ! ! D36 D(6,2,9,21) -82.596 estimate D2E/DX2 ! ! D37 D(2,3,4,7) 175.7557 estimate D2E/DX2 ! ! D38 D(2,3,4,13) -62.5713 estimate D2E/DX2 ! ! D39 D(2,3,4,18) 41.4131 estimate D2E/DX2 ! ! D40 D(5,3,4,7) 54.0537 estimate D2E/DX2 ! ! D41 D(5,3,4,13) 175.7267 estimate D2E/DX2 ! ! D42 D(5,3,4,18) -80.2889 estimate D2E/DX2 ! ! D43 D(10,3,4,7) -67.9826 estimate D2E/DX2 ! ! D44 D(10,3,4,13) 53.6904 estimate D2E/DX2 ! ! D45 D(10,3,4,18) 157.6748 estimate D2E/DX2 ! ! D46 D(2,3,10,21) -46.438 estimate D2E/DX2 ! ! D47 D(4,3,10,21) -169.9749 estimate D2E/DX2 ! ! D48 D(5,3,10,21) 63.383 estimate D2E/DX2 ! ! D49 D(3,4,13,11) 30.2447 estimate D2E/DX2 ! ! D50 D(3,4,13,14) -153.5256 estimate D2E/DX2 ! ! D51 D(7,4,13,11) 151.9669 estimate D2E/DX2 ! ! D52 D(7,4,13,14) -31.8033 estimate D2E/DX2 ! ! D53 D(18,4,13,11) -76.99 estimate D2E/DX2 ! ! D54 D(18,4,13,14) 99.2398 estimate D2E/DX2 ! ! D55 D(3,4,18,15) -67.2083 estimate D2E/DX2 ! ! D56 D(3,4,18,19) 54.0316 estimate D2E/DX2 ! ! D57 D(3,4,18,20) 175.2763 estimate D2E/DX2 ! ! D58 D(7,4,18,15) 167.5854 estimate D2E/DX2 ! ! D59 D(7,4,18,19) -71.1747 estimate D2E/DX2 ! ! D60 D(7,4,18,20) 50.07 estimate D2E/DX2 ! ! D61 D(13,4,18,15) 47.1437 estimate D2E/DX2 ! ! D62 D(13,4,18,19) 168.3835 estimate D2E/DX2 ! ! D63 D(13,4,18,20) -70.3718 estimate D2E/DX2 ! ! D64 D(2,9,21,10) -59.2339 estimate D2E/DX2 ! ! D65 D(2,9,21,22) 50.8126 estimate D2E/DX2 ! ! D66 D(2,9,21,23) 174.0955 estimate D2E/DX2 ! ! D67 D(3,10,21,9) 74.4245 estimate D2E/DX2 ! ! D68 D(3,10,21,22) -50.4664 estimate D2E/DX2 ! ! D69 D(3,10,21,23) 178.8797 estimate D2E/DX2 ! ! D70 D(1,11,13,4) 29.5616 estimate D2E/DX2 ! ! D71 D(1,11,13,14) -146.7848 estimate D2E/DX2 ! ! D72 D(12,11,13,4) -148.6363 estimate D2E/DX2 ! ! D73 D(12,11,13,14) 35.0173 estimate D2E/DX2 ! ! D74 D(1,15,18,4) 18.8693 estimate D2E/DX2 ! ! D75 D(1,15,18,19) -100.5958 estimate D2E/DX2 ! ! D76 D(1,15,18,20) 141.4682 estimate D2E/DX2 ! ! D77 D(16,15,18,4) -98.1047 estimate D2E/DX2 ! ! D78 D(16,15,18,19) 142.4302 estimate D2E/DX2 ! ! D79 D(16,15,18,20) 24.4943 estimate D2E/DX2 ! ! D80 D(17,15,18,4) 144.3472 estimate D2E/DX2 ! ! D81 D(17,15,18,19) 24.8821 estimate D2E/DX2 ! ! D82 D(17,15,18,20) -93.0539 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.261795 -1.046613 0.000000 2 6 0 -2.744905 -1.046613 0.000000 3 6 0 -2.167183 0.356037 0.000000 4 6 0 -3.080070 1.336674 0.705212 5 1 0 -1.163282 0.349269 0.498586 6 1 0 -2.380262 -1.605448 0.901472 7 1 0 -2.588386 2.342695 0.754048 8 1 0 -4.637624 -1.975045 -0.503298 9 8 0 -2.225598 -1.801856 -1.237550 10 8 0 -1.650308 0.171091 -1.384286 11 6 0 -4.822992 0.173435 -0.698099 12 1 0 -5.403941 0.077794 -1.591548 13 6 0 -4.418803 1.457603 0.001646 14 1 0 -5.054497 2.317723 0.033051 15 6 0 -4.485789 -0.693890 1.589535 16 1 0 -5.540556 -0.526599 1.655719 17 1 0 -4.194124 -1.423530 2.315797 18 6 0 -3.590151 0.483919 2.016381 19 1 0 -2.722144 0.131066 2.533061 20 1 0 -4.194927 1.058696 2.686289 21 6 0 -0.992994 -1.247242 -1.238781 22 1 0 -0.362176 -1.212483 -0.375207 23 1 0 -0.502774 -1.794331 -2.016777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516890 0.000000 3 C 2.520878 1.516967 0.000000 4 C 2.752064 2.507931 1.514046 0.000000 5 H 3.434801 2.167627 1.120915 2.166042 0.000000 6 H 2.159888 1.121567 2.169211 3.030566 2.337579 7 H 3.854386 3.475701 2.166290 1.120811 2.463723 8 H 1.120956 2.167413 3.433705 3.854083 4.298518 9 O 2.499603 1.540000 2.488261 3.788775 2.961422 10 O 3.196703 2.144106 1.489165 2.787258 1.952985 11 C 1.513539 2.508845 2.752091 2.521940 3.854407 12 H 2.258719 3.296633 3.617602 3.501466 4.735562 13 C 2.509134 3.012148 2.506640 1.517180 3.474733 14 H 3.456620 4.080939 3.490829 2.304913 4.385555 15 C 1.643535 2.383634 3.000817 2.623216 3.649302 16 H 2.155702 3.290515 3.860065 3.229434 4.611576 17 H 2.347245 2.757756 3.555034 3.384350 3.953616 18 C 2.619051 2.668850 2.471231 1.645156 2.865576 19 H 3.189648 2.793536 2.602882 2.218701 2.572305 20 H 3.413641 3.708239 3.438259 2.290163 3.805286 21 C 3.501412 2.154999 2.341751 3.848586 2.365648 22 H 3.921137 2.417786 2.420554 3.879749 1.960702 23 H 4.330901 3.107028 3.385517 4.884145 3.370214 6 7 8 9 10 6 H 0.000000 7 H 3.956372 0.000000 8 H 2.684337 4.941981 0.000000 9 O 2.153581 4.612524 2.527249 0.000000 10 O 2.985567 3.188782 3.782339 2.060342 0.000000 11 C 3.419062 3.436260 2.165242 3.307451 3.246040 12 H 4.265101 4.308010 2.446564 3.709482 3.760508 13 C 3.787825 2.167931 3.476481 4.119445 3.352683 14 H 4.826693 2.569468 4.346183 5.156358 4.266776 15 C 2.395332 3.676823 2.458528 3.785295 4.199018 16 H 3.423487 4.214400 2.752206 4.581073 4.986224 17 H 2.307273 4.381998 2.906571 4.079767 4.764916 18 C 2.659381 2.460094 3.673212 4.204145 3.927517 19 H 2.407166 2.841493 4.162240 4.266175 4.061532 20 H 3.684596 2.821911 4.424142 5.239993 4.881855 21 C 2.575559 4.405030 3.788661 1.351633 1.570000 22 H 2.420124 4.344021 4.344808 2.136197 2.142849 23 H 3.475171 5.398355 4.406842 1.890866 2.362152 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 C 1.517267 2.326508 0.000000 14 H 2.277311 2.789034 1.070000 0.000000 15 C 2.469661 3.399674 2.674846 3.437424 0.000000 16 H 2.558399 3.305858 2.816265 3.310509 1.070000 17 H 3.468334 4.357175 3.702256 4.466334 1.070000 18 C 2.997449 4.058562 2.386185 3.072580 1.540000 19 H 3.854316 4.920089 3.323615 4.058497 2.163617 20 H 3.554186 4.552337 2.723336 3.060014 2.087829 21 C 4.120624 4.619157 4.537731 5.551787 4.528265 22 H 4.682297 5.344500 4.871098 5.886162 4.597100 23 H 4.926997 5.263754 5.475800 6.467532 5.484602 16 17 18 19 20 16 H 0.000000 17 H 1.747303 0.000000 18 C 2.226052 2.023066 0.000000 19 H 3.024186 2.151906 1.070000 0.000000 20 H 2.320766 2.509723 1.070000 1.747303 0.000000 21 C 5.438545 4.786787 4.509791 4.372240 5.565600 22 H 5.604526 4.687202 4.360882 3.979019 5.405644 23 H 6.361888 5.703925 5.566748 5.416067 6.624997 21 22 23 21 C 0.000000 22 H 1.070000 0.000000 23 H 1.070000 1.747303 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.504047 1.312931 0.336728 2 6 0 0.581597 0.564915 -0.413476 3 6 0 0.437080 -0.940106 -0.290116 4 6 0 -1.011202 -1.351426 -0.130020 5 1 0 0.872065 -1.435244 -1.196801 6 1 0 0.547413 0.860410 -1.494876 7 1 0 -1.087545 -2.469586 -0.119770 8 1 0 -0.114777 2.311916 0.663897 9 8 0 1.964105 0.980637 0.122665 10 8 0 1.675207 -1.017513 0.533694 11 6 0 -0.990320 0.536749 1.541669 12 1 0 -0.855192 0.917137 2.532600 13 6 0 -1.613577 -0.788022 1.143383 14 1 0 -2.428741 -1.223119 1.682918 15 6 0 -1.717121 1.097506 -0.751045 16 1 0 -2.576565 1.471322 -0.234791 17 1 0 -1.635012 1.579669 -1.702716 18 6 0 -1.789682 -0.373820 -1.199970 19 1 0 -1.324667 -0.501111 -2.155196 20 1 0 -2.835725 -0.583606 -1.281719 21 6 0 2.626358 -0.109621 -0.324178 22 1 0 2.568291 -0.461282 -1.333070 23 1 0 3.641444 0.133866 -0.089203 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0903898 1.0546389 0.9824185 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 384.4953029529 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) = 0.648928414294E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 1.0017 ********************************************************************** 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 -- -1.17676 -1.11681 -1.01989 -0.95809 -0.94285 Alpha occ. eigenvalues -- -0.91450 -0.87649 -0.77504 -0.76451 -0.75893 Alpha occ. eigenvalues -- -0.67282 -0.63643 -0.62696 -0.60353 -0.58634 Alpha occ. eigenvalues -- -0.57542 -0.55210 -0.51066 -0.50896 -0.50285 Alpha occ. eigenvalues -- -0.48980 -0.47306 -0.46648 -0.44637 -0.43218 Alpha occ. eigenvalues -- -0.42272 -0.40156 -0.38432 -0.35489 -0.31887 Alpha virt. eigenvalues -- 0.01414 0.04420 0.06809 0.10031 0.11330 Alpha virt. eigenvalues -- 0.12221 0.12454 0.13306 0.13828 0.14582 Alpha virt. eigenvalues -- 0.14994 0.15963 0.16530 0.17871 0.18425 Alpha virt. eigenvalues -- 0.18677 0.19347 0.19649 0.19737 0.20446 Alpha virt. eigenvalues -- 0.21420 0.21479 0.22560 0.23127 0.23288 Alpha virt. eigenvalues -- 0.23774 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.108757 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.929616 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.926295 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.097414 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.890269 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.883861 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 H 0.845106 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839846 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.402946 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.504193 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.142577 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851114 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 C 4.171268 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.856859 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.273440 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.855457 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.868732 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.256225 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.872784 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.858789 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.801523 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.903771 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859158 Mulliken charges: 1 1 C -0.108757 2 C 0.070384 3 C 0.073705 4 C -0.097414 5 H 0.109731 6 H 0.116139 7 H 0.154894 8 H 0.160154 9 O -0.402946 10 O -0.504193 11 C -0.142577 12 H 0.148886 13 C -0.171268 14 H 0.143141 15 C -0.273440 16 H 0.144543 17 H 0.131268 18 C -0.256225 19 H 0.127216 20 H 0.141211 21 C 0.198477 22 H 0.096229 23 H 0.140842 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051397 2 C 0.186523 3 C 0.183436 4 C 0.057480 9 O -0.402946 10 O -0.504193 11 C 0.006309 13 C -0.028127 15 C 0.002372 18 C 0.012202 21 C 0.435547 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6844 Y= 0.3063 Z= -3.5981 Tot= 3.9846 N-N= 3.844953029529D+02 E-N=-6.929167757624D+02 KE=-3.740367982218D+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 0.003166711 0.022388519 0.012854984 2 6 -0.030420129 -0.054459036 0.009848238 3 6 0.048535415 -0.028903792 -0.013370002 4 6 -0.051217513 -0.006336957 -0.006325076 5 1 -0.000935582 0.009324771 0.015296196 6 1 0.003413788 -0.008803318 -0.009067874 7 1 -0.005626315 -0.010507266 0.015267917 8 1 -0.003381925 0.004037848 0.018465036 9 8 -0.053638623 -0.030746203 0.067060024 10 8 0.040872866 0.043102293 -0.014352355 11 6 0.037190409 0.100489081 0.069404363 12 1 -0.005271855 0.005425038 0.008548125 13 6 -0.023862202 -0.108550648 -0.075322142 14 1 0.008263494 0.000176783 -0.007351085 15 6 0.006303075 -0.010655880 -0.037501028 16 1 -0.014223861 0.006390184 0.007134957 17 1 -0.003609050 -0.027551125 -0.000320742 18 6 0.008876002 0.025744471 -0.034967129 19 1 0.012370083 -0.002596163 0.009681207 20 1 -0.001649265 0.019345543 0.007847882 21 6 0.005912896 0.036524479 -0.031023874 22 1 0.006072231 -0.001692885 0.014041852 23 1 0.012859351 0.017854264 -0.025849477 ------------------------------------------------------------------- Cartesian Forces: Max 0.108550648 RMS 0.031302318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.120979264 RMS 0.016488302 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 --- 0.00409 0.00543 0.00568 0.00786 0.01451 Eigenvalues --- 0.01920 0.02428 0.02790 0.03107 0.03603 Eigenvalues --- 0.03787 0.03984 0.04155 0.04358 0.04900 Eigenvalues --- 0.04985 0.05111 0.05352 0.06390 0.06728 Eigenvalues --- 0.07196 0.07557 0.07802 0.07899 0.08252 Eigenvalues --- 0.08551 0.09042 0.09389 0.09680 0.10658 Eigenvalues --- 0.11153 0.11519 0.12471 0.15921 0.15987 Eigenvalues --- 0.17135 0.17235 0.19545 0.20354 0.20839 Eigenvalues --- 0.22381 0.24500 0.25864 0.26018 0.26801 Eigenvalues --- 0.28509 0.29049 0.30437 0.30624 0.31405 Eigenvalues --- 0.31467 0.31471 0.31482 0.31880 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.49325 RFO step: Lambda=-1.31736878D-01 EMin= 4.08950778D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.597 Iteration 1 RMS(Cart)= 0.05219622 RMS(Int)= 0.00164029 Iteration 2 RMS(Cart)= 0.00218535 RMS(Int)= 0.00070487 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00070487 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86651 0.00252 0.00000 0.01102 0.01131 2.87781 R2 2.11830 -0.01050 0.00000 -0.01405 -0.01405 2.10425 R3 2.86017 0.00447 0.00000 0.00046 0.00107 2.86125 R4 3.10583 -0.03608 0.00000 -0.05835 -0.05830 3.04753 R5 2.86665 0.02464 0.00000 0.04151 0.04135 2.90800 R6 2.11945 -0.00179 0.00000 -0.00240 -0.00240 2.11705 R7 2.91018 -0.02491 0.00000 -0.03575 -0.03615 2.87403 R8 2.86113 0.00678 0.00000 0.01005 0.00991 2.87104 R9 2.11822 0.00591 0.00000 0.00791 0.00791 2.12613 R10 2.81411 0.00447 0.00000 0.00732 0.00808 2.82219 R11 2.11803 -0.01123 0.00000 -0.01503 -0.01503 2.10300 R12 2.86705 -0.00649 0.00000 -0.01419 -0.01446 2.85260 R13 3.10889 -0.02636 0.00000 -0.04826 -0.04842 3.06047 R14 2.55422 0.06809 0.00000 0.06716 0.06786 2.62207 R15 2.96687 -0.00656 0.00000 -0.01939 -0.02041 2.94646 R16 2.02201 -0.00476 0.00000 -0.00564 -0.00564 2.01637 R17 2.86722 -0.12098 0.00000 -0.17715 -0.17701 2.69021 R18 2.02201 -0.00498 0.00000 -0.00590 -0.00590 2.01610 R19 2.02201 0.01546 0.00000 0.01832 0.01832 2.04033 R20 2.02201 0.01759 0.00000 0.02084 0.02084 2.04285 R21 2.91018 0.01643 0.00000 0.02526 0.02499 2.93517 R22 2.02201 0.01557 0.00000 0.01845 0.01845 2.04045 R23 2.02201 0.01624 0.00000 0.01924 0.01924 2.04125 R24 2.02201 0.01486 0.00000 0.01761 0.01761 2.03961 R25 2.02201 0.01556 0.00000 0.01844 0.01844 2.04044 A1 1.91269 -0.00372 0.00000 0.00121 0.00143 1.91413 A2 1.95065 -0.00565 0.00000 -0.00399 -0.00431 1.94634 A3 1.70751 0.01721 0.00000 0.02650 0.02681 1.73432 A4 1.91372 0.00901 0.00000 0.00732 0.00710 1.92082 A5 2.17280 -0.00994 0.00000 -0.02561 -0.02584 2.14696 A6 1.79523 -0.00739 0.00000 -0.00441 -0.00424 1.79099 A7 1.96150 -0.00705 0.00000 -0.01656 -0.01713 1.94437 A8 1.90193 0.00775 0.00000 0.02025 0.02048 1.92241 A9 1.91475 0.00705 0.00000 0.01389 0.01407 1.92882 A10 1.91441 0.00177 0.00000 0.00521 0.00579 1.92020 A11 1.90185 -0.01291 0.00000 -0.02916 -0.02979 1.87205 A12 1.86702 0.00396 0.00000 0.00761 0.00706 1.87409 A13 1.94901 -0.01895 0.00000 -0.02828 -0.02755 1.92146 A14 1.91293 0.00623 0.00000 0.01092 0.01025 1.92319 A15 1.58815 0.03424 0.00000 0.07212 0.07154 1.65969 A16 1.91424 0.00919 0.00000 0.01053 0.01038 1.92463 A17 2.37849 -0.02714 0.00000 -0.07173 -0.07171 2.30678 A18 1.67284 0.00368 0.00000 0.02314 0.02263 1.69547 A19 1.91468 -0.00771 0.00000 -0.00895 -0.00890 1.90579 A20 1.94728 -0.00473 0.00000 -0.00562 -0.00605 1.94124 A21 1.79511 0.01500 0.00000 0.02067 0.02066 1.81577 A22 1.91320 0.00818 0.00000 0.00959 0.01008 1.92328 A23 2.17310 -0.01312 0.00000 -0.03254 -0.03257 2.14053 A24 1.70855 0.00309 0.00000 0.01946 0.01920 1.72775 A25 1.67802 0.00848 0.00000 0.03990 0.03867 1.71669 A26 1.74301 -0.01834 0.00000 -0.02024 -0.02165 1.72136 A27 2.11110 -0.00311 0.00000 -0.00301 -0.00318 2.10792 A28 1.95062 0.01730 0.00000 0.02858 0.02892 1.97954 A29 2.22104 -0.01411 0.00000 -0.02546 -0.02564 2.19540 A30 1.96218 0.01339 0.00000 0.01751 0.01696 1.97914 A31 2.18302 -0.00813 0.00000 -0.01230 -0.01211 2.17091 A32 2.13604 -0.00561 0.00000 -0.00642 -0.00626 2.12978 A33 1.80054 0.00663 0.00000 0.01177 0.01160 1.81214 A34 2.06344 -0.00807 0.00000 -0.02279 -0.02272 2.04071 A35 1.93151 -0.00926 0.00000 -0.01675 -0.01696 1.91455 A36 1.91063 -0.00362 0.00000 -0.00676 -0.00665 1.90398 A37 2.02259 -0.00950 0.00000 -0.02048 -0.02045 2.00215 A38 1.74657 0.02213 0.00000 0.05131 0.05156 1.79812 A39 1.93462 -0.00348 0.00000 -0.00508 -0.00536 1.92926 A40 1.87996 -0.00187 0.00000 -0.00256 -0.00240 1.87756 A41 1.97772 -0.00370 0.00000 -0.01566 -0.01564 1.96208 A42 1.93202 0.00845 0.00000 0.01237 0.01231 1.94433 A43 1.82932 0.00238 0.00000 0.01531 0.01545 1.84477 A44 1.91063 -0.00132 0.00000 -0.00357 -0.00383 1.90680 A45 1.55977 0.02011 0.00000 0.06529 0.06423 1.62400 A46 2.15343 -0.02291 0.00000 -0.04864 -0.04744 2.10599 A47 1.78101 0.02476 0.00000 0.05820 0.06016 1.84117 A48 1.86741 -0.00436 0.00000 -0.02283 -0.02376 1.84364 A49 2.19732 -0.02683 0.00000 -0.06192 -0.06300 2.13432 A50 1.91063 0.00596 0.00000 0.00834 0.00703 1.91766 D1 2.64484 -0.00076 0.00000 0.00880 0.00837 2.65321 D2 -1.51262 0.00224 0.00000 0.01861 0.01850 -1.49412 D3 0.52610 0.01545 0.00000 0.04728 0.04772 0.57383 D4 0.51972 -0.00584 0.00000 0.00135 0.00126 0.52098 D5 2.64545 -0.00284 0.00000 0.01115 0.01139 2.65684 D6 -1.59902 0.01038 0.00000 0.03983 0.04062 -1.55839 D7 -1.35243 -0.00405 0.00000 -0.00490 -0.00523 -1.35766 D8 0.77330 -0.00105 0.00000 0.00490 0.00490 0.77820 D9 2.81202 0.01216 0.00000 0.03358 0.03413 2.84615 D10 2.02889 -0.00367 0.00000 -0.00118 -0.00124 2.02765 D11 -1.08351 -0.00592 0.00000 -0.00466 -0.00468 -1.08819 D12 -0.09564 -0.00141 0.00000 -0.00512 -0.00507 -0.10071 D13 3.07515 -0.00366 0.00000 -0.00859 -0.00851 3.06663 D14 -2.43942 0.01038 0.00000 0.02530 0.02554 -2.41388 D15 0.73137 0.00813 0.00000 0.02182 0.02210 0.75347 D16 2.99811 -0.00250 0.00000 -0.00298 -0.00302 2.99509 D17 -1.17436 -0.00686 0.00000 -0.01617 -0.01614 -1.19050 D18 0.82394 0.00982 0.00000 0.02340 0.02343 0.84737 D19 -1.18473 0.00203 0.00000 0.00749 0.00734 -1.17740 D20 0.92598 -0.00233 0.00000 -0.00570 -0.00578 0.92020 D21 2.92429 0.01435 0.00000 0.03387 0.03379 2.95808 D22 0.99903 -0.00004 0.00000 -0.00596 -0.00583 0.99320 D23 3.10975 -0.00440 0.00000 -0.01915 -0.01895 3.09079 D24 -1.17514 0.01228 0.00000 0.02042 0.02062 -1.15452 D25 0.52499 -0.01135 0.00000 -0.02723 -0.02671 0.49827 D26 2.64984 -0.00804 0.00000 -0.02520 -0.02498 2.62486 D27 -1.94796 0.00858 0.00000 0.02604 0.02700 -1.92096 D28 -1.59363 -0.01773 0.00000 -0.04555 -0.04523 -1.63886 D29 0.53123 -0.01442 0.00000 -0.04352 -0.04350 0.48773 D30 2.21661 0.00220 0.00000 0.00772 0.00848 2.22509 D31 2.65108 -0.01608 0.00000 -0.04091 -0.03992 2.61116 D32 -1.50725 -0.01277 0.00000 -0.03888 -0.03819 -1.54544 D33 0.17813 0.00385 0.00000 0.01236 0.01380 0.19193 D34 2.78108 -0.03973 0.00000 -0.10535 -0.10523 2.67585 D35 0.62687 -0.02706 0.00000 -0.07462 -0.07370 0.55318 D36 -1.44157 -0.02446 0.00000 -0.06946 -0.06859 -1.51016 D37 3.06752 -0.00321 0.00000 -0.01119 -0.01134 3.05618 D38 -1.09208 -0.00131 0.00000 -0.00894 -0.00866 -1.10074 D39 0.72279 0.00755 0.00000 0.02069 0.02059 0.74338 D40 0.94341 -0.00480 0.00000 -0.01343 -0.01297 0.93045 D41 3.06701 -0.00290 0.00000 -0.01118 -0.01030 3.05671 D42 -1.40131 0.00597 0.00000 0.01845 0.01896 -1.38235 D43 -1.18652 0.00437 0.00000 0.00669 0.00700 -1.17952 D44 0.93707 0.00628 0.00000 0.00894 0.00968 0.94675 D45 2.75194 0.01514 0.00000 0.03857 0.03893 2.79087 D46 -0.81050 0.00110 0.00000 0.02701 0.02705 -0.78344 D47 -2.96662 0.00771 0.00000 0.03253 0.03474 -2.93188 D48 1.10624 0.01151 0.00000 0.04759 0.04980 1.15604 D49 0.52787 0.01958 0.00000 0.05079 0.05093 0.57880 D50 -2.67953 0.01334 0.00000 0.03019 0.03018 -2.64934 D51 2.65232 0.01230 0.00000 0.04232 0.04254 2.69486 D52 -0.55507 0.00606 0.00000 0.02172 0.02180 -0.53328 D53 -1.34373 0.00281 0.00000 0.02050 0.02085 -1.32288 D54 1.73206 -0.00343 0.00000 -0.00010 0.00011 1.73217 D55 -1.17301 -0.01083 0.00000 -0.02172 -0.02158 -1.19459 D56 0.94303 -0.00374 0.00000 -0.01122 -0.01123 0.93180 D57 3.05915 -0.00905 0.00000 -0.02745 -0.02737 3.03178 D58 2.92492 -0.00478 0.00000 -0.00473 -0.00463 2.92029 D59 -1.24223 0.00231 0.00000 0.00577 0.00572 -1.23652 D60 0.87389 -0.00300 0.00000 -0.01046 -0.01042 0.86346 D61 0.82281 -0.01103 0.00000 -0.01629 -0.01605 0.80676 D62 2.93885 -0.00394 0.00000 -0.00579 -0.00570 2.93315 D63 -1.22822 -0.00925 0.00000 -0.02202 -0.02184 -1.25006 D64 -1.03383 0.00227 0.00000 0.03260 0.03677 -0.99706 D65 0.88685 0.00574 0.00000 0.03917 0.03944 0.92629 D66 3.03854 0.02120 0.00000 0.07127 0.07047 3.10901 D67 1.29895 -0.03443 0.00000 -0.10018 -0.09783 1.20112 D68 -0.88080 -0.01651 0.00000 -0.06766 -0.06556 -0.94636 D69 3.12204 0.00671 0.00000 0.01016 0.00748 3.12952 D70 0.51595 -0.00513 0.00000 -0.02825 -0.02839 0.48756 D71 -2.56188 0.00105 0.00000 -0.00800 -0.00791 -2.56979 D72 -2.59419 -0.00783 0.00000 -0.03255 -0.03256 -2.62676 D73 0.61117 -0.00165 0.00000 -0.01230 -0.01209 0.59908 D74 0.32933 -0.00271 0.00000 -0.00775 -0.00753 0.32180 D75 -1.75573 -0.00362 0.00000 -0.00931 -0.00903 -1.76476 D76 2.46909 -0.00763 0.00000 -0.01997 -0.01985 2.44924 D77 -1.71225 0.00187 0.00000 0.00303 0.00296 -1.70929 D78 2.48588 0.00097 0.00000 0.00147 0.00146 2.48733 D79 0.42751 -0.00305 0.00000 -0.00919 -0.00936 0.41814 D80 2.51933 -0.00365 0.00000 -0.01241 -0.01235 2.50698 D81 0.43427 -0.00455 0.00000 -0.01396 -0.01385 0.42042 D82 -1.62410 -0.00857 0.00000 -0.02463 -0.02467 -1.64877 Item Value Threshold Converged? Maximum Force 0.120979 0.000450 NO RMS Force 0.016488 0.000300 NO Maximum Displacement 0.238292 0.001800 NO RMS Displacement 0.052208 0.001200 NO Predicted change in Energy=-6.637827D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.268002 -1.050124 0.046471 2 6 0 -2.745896 -1.098329 0.042953 3 6 0 -2.139263 0.315816 0.027228 4 6 0 -3.083571 1.296337 0.701846 5 1 0 -1.141070 0.315951 0.546323 6 1 0 -2.375723 -1.664537 0.935950 7 1 0 -2.593756 2.293814 0.761651 8 1 0 -4.673231 -1.968616 -0.435286 9 8 0 -2.238419 -1.820861 -1.195378 10 8 0 -1.621688 0.222520 -1.370545 11 6 0 -4.786260 0.181486 -0.665612 12 1 0 -5.367871 0.093232 -1.555815 13 6 0 -4.389557 1.401183 -0.047880 14 1 0 -5.010622 2.268594 -0.057823 15 6 0 -4.515674 -0.689881 1.598772 16 1 0 -5.575043 -0.488009 1.650992 17 1 0 -4.264657 -1.451190 2.324045 18 6 0 -3.606712 0.500063 2.011483 19 1 0 -2.737884 0.161810 2.556097 20 1 0 -4.212020 1.120298 2.656234 21 6 0 -0.999039 -1.204937 -1.294584 22 1 0 -0.325670 -1.184032 -0.451339 23 1 0 -0.513649 -1.668233 -2.140532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522872 0.000000 3 C 2.529366 1.538850 0.000000 4 C 2.708924 2.506509 1.519292 0.000000 5 H 3.448726 2.197507 1.125099 2.181433 0.000000 6 H 2.179310 1.120297 2.191686 3.053298 2.366117 7 H 3.807427 3.470779 2.158336 1.112859 2.463453 8 H 1.113521 2.168117 3.442898 3.805260 4.319602 9 O 2.501086 1.520871 2.463734 3.745752 2.967097 10 O 3.260449 2.237512 1.493438 2.754086 1.978410 11 C 1.514106 2.510593 2.739465 2.451935 3.843732 12 H 2.254838 3.294029 3.602705 3.429654 4.725932 13 C 2.456131 2.992897 2.499497 1.509530 3.476129 14 H 3.402389 4.058979 3.473511 2.288210 4.376213 15 C 1.612685 2.391551 3.021342 2.607769 3.675227 16 H 2.144485 3.310944 3.884241 3.208146 4.639693 17 H 2.312619 2.763064 3.593741 3.402264 4.004981 18 C 2.588755 2.677867 2.474797 1.619530 2.874018 19 H 3.179350 2.811389 2.603314 2.201113 2.571529 20 H 3.394809 3.728413 3.443136 2.263630 3.811749 21 C 3.536738 2.202699 2.315165 3.819343 2.392115 22 H 3.975893 2.471673 2.401602 3.884338 1.977412 23 H 4.388644 3.174165 3.358311 4.844820 3.398504 6 7 8 9 10 6 H 0.000000 7 H 3.968181 0.000000 8 H 2.692823 4.891338 0.000000 9 O 2.141460 4.570205 2.554972 0.000000 10 O 3.074000 3.127528 3.871395 2.141599 0.000000 11 C 3.432709 3.362452 2.165355 3.283525 3.242396 12 H 4.272189 4.231894 2.447310 3.686073 3.752989 13 C 3.797642 2.162645 3.403836 4.040508 3.286303 14 H 4.837334 2.552140 4.267348 5.069791 4.170675 15 C 2.443087 3.646502 2.407774 3.777867 4.245524 16 H 3.482980 4.173432 2.712567 4.583816 5.026286 17 H 2.353804 4.388398 2.836999 4.077822 4.841134 18 C 2.712489 2.409503 3.635727 4.188421 3.931344 19 H 2.468112 2.790386 4.151223 4.272471 4.082658 20 H 3.753221 2.754154 4.394496 5.232631 4.871424 21 C 2.661161 4.360330 3.849843 1.387540 1.559198 22 H 2.521543 4.325618 4.417819 2.148896 2.122026 23 H 3.596119 5.333602 4.505576 1.972674 2.322838 11 12 13 14 15 11 C 0.000000 12 H 1.067015 0.000000 13 C 1.423597 2.222994 0.000000 14 H 2.185353 2.665297 1.066875 0.000000 15 C 2.441298 3.360197 2.664567 3.426639 0.000000 16 H 2.537136 3.265635 2.803674 3.292033 1.079696 17 H 3.446121 4.319217 3.711827 4.479570 1.081027 18 C 2.942731 3.999101 2.380302 3.062792 1.553225 19 H 3.817807 4.881533 3.323367 4.054190 2.191435 20 H 3.499398 4.486894 2.724454 3.053270 2.118297 21 C 4.081767 4.565105 4.454408 5.448651 4.582959 22 H 4.669842 5.317431 4.833352 5.833032 4.690765 23 H 4.883856 5.196934 5.368720 6.329221 5.563790 16 17 18 19 20 16 H 0.000000 17 H 1.760065 0.000000 18 C 2.231718 2.082780 0.000000 19 H 3.048106 2.233082 1.079761 0.000000 20 H 2.335593 2.593390 1.080182 1.761194 0.000000 21 C 5.489100 4.880510 4.542804 4.440645 5.598118 22 H 5.697382 4.825945 4.434739 4.083471 5.483673 23 H 6.433217 5.835204 5.613178 5.509500 6.668044 21 22 23 21 C 0.000000 22 H 1.079317 0.000000 23 H 1.079756 1.767246 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 -0.563100 1.284197 0.382964 2 6 0 0.558299 0.644858 -0.425027 3 6 0 0.477306 -0.891213 -0.380473 4 6 0 -0.964117 -1.332582 -0.191424 5 1 0 0.898376 -1.329894 -1.327102 6 1 0 0.519938 1.000301 -1.486748 7 1 0 -1.017568 -2.442600 -0.250235 8 1 0 -0.233223 2.278447 0.760559 9 8 0 1.914144 1.041792 0.138157 10 8 0 1.697546 -1.063907 0.463061 11 6 0 -0.985768 0.403572 1.539843 12 1 0 -0.857174 0.727869 2.548216 13 6 0 -1.513378 -0.853708 1.130572 14 1 0 -2.281491 -1.350675 1.679433 15 6 0 -1.777560 1.099978 -0.661979 16 1 0 -2.649885 1.395375 -0.098479 17 1 0 -1.731851 1.680318 -1.572877 18 6 0 -1.804460 -0.363884 -1.180528 19 1 0 -1.365201 -0.441709 -2.163828 20 1 0 -2.848487 -0.635748 -1.234301 21 6 0 2.638028 -0.065991 -0.279068 22 1 0 2.628261 -0.372040 -1.314038 23 1 0 3.653287 0.115911 0.040356 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0982318 1.0634497 0.9826013 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 384.6685512918 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder\Endo_Product_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999577 -0.026045 -0.004573 -0.012145 Ang= -3.33 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) = -0.222431151258E-03 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 1.0000 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 0.008659605 0.014239710 0.008186889 2 6 -0.011825614 -0.036469902 -0.000268399 3 6 0.039692480 -0.027928955 -0.012984913 4 6 -0.036187619 -0.003881997 -0.003107789 5 1 -0.004661030 0.006892537 0.011328532 6 1 0.001555605 -0.006148039 -0.008996159 7 1 -0.004216791 -0.005572970 0.013703161 8 1 -0.003738604 0.001621059 0.014762769 9 8 -0.020368666 -0.009987262 0.053267563 10 8 0.026451671 0.011982215 0.001165296 11 6 0.022117484 0.060367902 0.037802114 12 1 -0.008823742 0.000901237 0.003999686 13 6 -0.016973532 -0.065898442 -0.049913836 14 1 0.007482939 0.007129828 -0.006926863 15 6 0.008582322 -0.007202890 -0.024226599 16 1 -0.010008728 0.005353585 0.007729243 17 1 -0.003377256 -0.017760828 -0.002081010 18 6 0.005601076 0.015747092 -0.024893181 19 1 0.006639278 -0.002754593 0.008050570 20 1 0.000149270 0.013654934 0.004777185 21 6 -0.011539696 0.033699758 -0.024690964 22 1 0.004150809 -0.004666419 0.009623621 23 1 0.000638740 0.016682435 -0.016306917 ------------------------------------------------------------------- Cartesian Forces: Max 0.065898442 RMS 0.020361054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068429474 RMS 0.010372293 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= -6.51D-02 DEPred=-6.64D-02 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 4.14D-01 DXNew= 5.0454D-01 1.2406D+00 Trust test= 9.81D-01 RLast= 4.14D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00413 0.00543 0.00568 0.00789 0.01376 Eigenvalues --- 0.01942 0.02485 0.02855 0.03120 0.03728 Eigenvalues --- 0.03842 0.04086 0.04275 0.04494 0.04951 Eigenvalues --- 0.05024 0.05130 0.05411 0.06481 0.06787 Eigenvalues --- 0.07370 0.07626 0.07671 0.07858 0.08119 Eigenvalues --- 0.09133 0.09294 0.09601 0.09723 0.10426 Eigenvalues --- 0.10866 0.11228 0.12311 0.15710 0.16010 Eigenvalues --- 0.17177 0.17536 0.19626 0.20192 0.20888 Eigenvalues --- 0.22331 0.23086 0.25046 0.26634 0.27896 Eigenvalues --- 0.28458 0.29336 0.30212 0.30764 0.31416 Eigenvalues --- 0.31451 0.31477 0.31501 0.34145 0.36892 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38289 0.51678 RFO step: Lambda=-3.44870568D-02 EMin= 4.13009797D-03 Quartic linear search produced a step of 1.43307. Iteration 1 RMS(Cart)= 0.13692266 RMS(Int)= 0.01256316 Iteration 2 RMS(Cart)= 0.01708044 RMS(Int)= 0.00362010 Iteration 3 RMS(Cart)= 0.00012042 RMS(Int)= 0.00361857 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00361857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87781 0.00261 0.01620 0.00971 0.02759 2.90540 R2 2.10425 -0.00636 -0.02013 -0.00233 -0.02246 2.08179 R3 2.86125 0.00830 0.00153 0.03718 0.04333 2.90457 R4 3.04753 -0.02159 -0.08354 -0.01091 -0.09396 2.95358 R5 2.90800 0.00832 0.05926 -0.03138 0.02762 2.93562 R6 2.11705 -0.00355 -0.00344 -0.01659 -0.02004 2.09702 R7 2.87403 -0.02626 -0.05180 -0.07988 -0.13352 2.74051 R8 2.87104 0.00714 0.01421 0.02018 0.03411 2.90515 R9 2.12613 0.00109 0.01133 -0.01502 -0.00369 2.12243 R10 2.82219 -0.00585 0.01157 -0.05543 -0.03998 2.78221 R11 2.10300 -0.00611 -0.02153 0.00206 -0.01948 2.08352 R12 2.85260 0.00117 -0.02072 0.04353 0.02071 2.87330 R13 3.06047 -0.01769 -0.06940 -0.02712 -0.09828 2.96219 R14 2.62207 0.03112 0.09724 -0.02704 0.07227 2.69434 R15 2.94646 -0.02046 -0.02925 -0.13396 -0.16809 2.77836 R16 2.01637 0.00140 -0.00808 0.02308 0.01499 2.03136 R17 2.69021 -0.06843 -0.25367 0.01825 -0.23408 2.45613 R18 2.01610 0.00151 -0.00846 0.02439 0.01593 2.03203 R19 2.04033 0.01120 0.02626 0.01370 0.03995 2.08028 R20 2.04285 0.01033 0.02986 0.00203 0.03189 2.07474 R21 2.93517 0.00940 0.03581 -0.01581 0.01731 2.95248 R22 2.04045 0.01027 0.02643 0.00813 0.03456 2.07502 R23 2.04125 0.01061 0.02757 0.00792 0.03549 2.07674 R24 2.03961 0.01002 0.02523 0.00900 0.03423 2.07384 R25 2.04044 0.00590 0.02642 -0.01641 0.01001 2.05045 A1 1.91413 -0.00103 0.00205 0.00936 0.01388 1.92801 A2 1.94634 -0.00306 -0.00618 0.00966 -0.00164 1.94470 A3 1.73432 0.01005 0.03842 0.02202 0.06294 1.79726 A4 1.92082 0.00382 0.01018 -0.01044 -0.00072 1.92010 A5 2.14696 -0.00714 -0.03703 -0.04222 -0.08175 2.06521 A6 1.79099 -0.00268 -0.00607 0.01686 0.01178 1.80277 A7 1.94437 -0.00454 -0.02454 -0.00963 -0.03991 1.90447 A8 1.92241 0.00565 0.02935 0.01080 0.04319 1.96560 A9 1.92882 0.00301 0.02017 -0.01898 0.00010 1.92893 A10 1.92020 0.00046 0.00830 -0.00341 0.00875 1.92895 A11 1.87205 -0.00885 -0.04270 -0.00924 -0.05453 1.81752 A12 1.87409 0.00425 0.01012 0.03135 0.03867 1.91275 A13 1.92146 -0.00841 -0.03947 0.02726 -0.01033 1.91113 A14 1.92319 0.00253 0.01469 -0.00279 0.00927 1.93246 A15 1.65969 0.01971 0.10252 -0.00103 0.09468 1.75437 A16 1.92463 0.00530 0.01488 0.01416 0.02896 1.95358 A17 2.30678 -0.02011 -0.10276 -0.08588 -0.18618 2.12060 A18 1.69547 0.00468 0.03243 0.05160 0.08252 1.77799 A19 1.90579 -0.00268 -0.01275 0.00945 -0.00415 1.90164 A20 1.94124 -0.00381 -0.00866 -0.02540 -0.03795 1.90329 A21 1.81577 0.00644 0.02960 -0.00891 0.02177 1.83753 A22 1.92328 0.00407 0.01444 -0.00135 0.01855 1.94183 A23 2.14053 -0.00917 -0.04667 -0.03951 -0.08742 2.05311 A24 1.72775 0.00547 0.02751 0.06588 0.09158 1.81933 A25 1.71669 0.00670 0.05542 0.03170 0.07929 1.79598 A26 1.72136 -0.00889 -0.03103 0.04427 0.00575 1.72711 A27 2.10792 -0.00394 -0.00456 -0.02745 -0.03098 2.07693 A28 1.97954 0.01020 0.04145 0.00489 0.04435 2.02389 A29 2.19540 -0.00622 -0.03674 0.02251 -0.01330 2.18210 A30 1.97914 0.00605 0.02431 -0.00145 0.01399 1.99313 A31 2.17091 -0.00766 -0.01735 -0.04301 -0.05629 2.11463 A32 2.12978 0.00120 -0.00897 0.04285 0.03713 2.16691 A33 1.81214 0.00577 0.01663 0.03538 0.05188 1.86402 A34 2.04071 -0.00609 -0.03256 -0.01742 -0.05057 1.99014 A35 1.91455 -0.00539 -0.02430 0.00686 -0.01806 1.89649 A36 1.90398 -0.00265 -0.00953 -0.01492 -0.02272 1.88127 A37 2.00215 -0.00765 -0.02930 -0.03720 -0.06637 1.93578 A38 1.79812 0.01479 0.07388 0.02239 0.09833 1.89645 A39 1.92926 -0.00201 -0.00768 0.00018 -0.01046 1.91881 A40 1.87756 -0.00014 -0.00344 0.01416 0.01231 1.88987 A41 1.96208 -0.00279 -0.02241 -0.00092 -0.02322 1.93886 A42 1.94433 0.00338 0.01764 -0.02687 -0.00894 1.93539 A43 1.84477 0.00305 0.02215 0.02482 0.04846 1.89323 A44 1.90680 -0.00143 -0.00549 -0.01268 -0.01902 1.88778 A45 1.62400 0.01352 0.09204 0.01283 0.09609 1.72009 A46 2.10599 -0.01623 -0.06799 -0.03949 -0.10106 2.00493 A47 1.84117 0.01511 0.08621 -0.02460 0.06919 1.91036 A48 1.84364 -0.00100 -0.03406 0.05255 0.01909 1.86274 A49 2.13432 -0.02058 -0.09028 -0.06730 -0.15541 1.97891 A50 1.91766 0.00596 0.01007 0.04733 0.05521 1.97287 D1 2.65321 0.00151 0.01199 0.08304 0.09267 2.74588 D2 -1.49412 0.00292 0.02651 0.07965 0.10563 -1.38849 D3 0.57383 0.01357 0.06839 0.11332 0.18348 0.75731 D4 0.52098 -0.00057 0.00181 0.08333 0.08502 0.60601 D5 2.65684 0.00084 0.01633 0.07994 0.09798 2.75482 D6 -1.55839 0.01149 0.05821 0.11361 0.17583 -1.38256 D7 -1.35766 -0.00136 -0.00749 0.05137 0.04187 -1.31579 D8 0.77820 0.00006 0.00702 0.04798 0.05482 0.83302 D9 2.84615 0.01070 0.04891 0.08166 0.13267 2.97882 D10 2.02765 -0.00199 -0.00178 0.02556 0.02398 2.05163 D11 -1.08819 -0.00328 -0.00671 0.02713 0.02151 -1.06668 D12 -0.10071 -0.00126 -0.00727 0.01438 0.00794 -0.09278 D13 3.06663 -0.00254 -0.01220 0.01595 0.00546 3.07210 D14 -2.41388 0.00704 0.03660 0.06165 0.10059 -2.31328 D15 0.75347 0.00575 0.03167 0.06322 0.09812 0.85159 D16 2.99509 -0.00196 -0.00433 0.00413 -0.00047 2.99462 D17 -1.19050 -0.00462 -0.02313 0.00104 -0.02205 -1.21255 D18 0.84737 0.00657 0.03358 0.02384 0.05804 0.90541 D19 -1.17740 0.00113 0.01051 0.01085 0.02042 -1.15698 D20 0.92020 -0.00153 -0.00829 0.00775 -0.00117 0.91903 D21 2.95808 0.00965 0.04842 0.03056 0.07892 3.03699 D22 0.99320 -0.00117 -0.00836 -0.01803 -0.02449 0.96870 D23 3.09079 -0.00384 -0.02716 -0.02112 -0.04608 3.04471 D24 -1.15452 0.00735 0.02955 0.00168 0.03401 -1.12051 D25 0.49827 -0.00850 -0.03828 -0.07406 -0.10833 0.38995 D26 2.62486 -0.00575 -0.03580 -0.04016 -0.07262 2.55224 D27 -1.92096 0.00732 0.03869 0.01454 0.05916 -1.86180 D28 -1.63886 -0.01291 -0.06482 -0.07886 -0.14170 -1.78056 D29 0.48773 -0.01015 -0.06234 -0.04496 -0.10600 0.38173 D30 2.22509 0.00291 0.01215 0.00974 0.02578 2.25088 D31 2.61116 -0.01323 -0.05720 -0.10912 -0.16128 2.44989 D32 -1.54544 -0.01047 -0.05473 -0.07522 -0.12557 -1.67101 D33 0.19193 0.00260 0.01977 -0.02051 0.00621 0.19814 D34 2.67585 -0.02719 -0.15080 -0.05436 -0.20588 2.46997 D35 0.55318 -0.01785 -0.10561 -0.02547 -0.12625 0.42693 D36 -1.51016 -0.01598 -0.09829 -0.03298 -0.12681 -1.63697 D37 3.05618 -0.00267 -0.01625 -0.00612 -0.02198 3.03420 D38 -1.10074 -0.00185 -0.01242 -0.01797 -0.02569 -1.12643 D39 0.74338 0.00600 0.02950 0.04317 0.07369 0.81707 D40 0.93045 -0.00378 -0.01859 -0.02998 -0.04610 0.88435 D41 3.05671 -0.00295 -0.01475 -0.04184 -0.04981 3.00691 D42 -1.38235 0.00489 0.02717 0.01930 0.04957 -1.33278 D43 -1.17952 0.00122 0.01003 -0.05036 -0.03846 -1.21798 D44 0.94675 0.00205 0.01387 -0.06221 -0.04218 0.90457 D45 2.79087 0.00990 0.05579 -0.00107 0.05720 2.84808 D46 -0.78344 0.00178 0.03877 0.01967 0.05887 -0.72458 D47 -2.93188 0.00610 0.04979 0.03928 0.09903 -2.83285 D48 1.15604 0.00835 0.07136 0.02408 0.10910 1.26514 D49 0.57880 0.01378 0.07298 0.10841 0.18178 0.76058 D50 -2.64934 0.00864 0.04326 0.09000 0.13405 -2.51529 D51 2.69486 0.01062 0.06096 0.10251 0.16369 2.85856 D52 -0.53328 0.00548 0.03124 0.08411 0.11596 -0.41731 D53 -1.32288 0.00520 0.02988 0.09534 0.12790 -1.19498 D54 1.73217 0.00007 0.00015 0.07694 0.08017 1.81234 D55 -1.19459 -0.00559 -0.03093 0.01529 -0.01454 -1.20912 D56 0.93180 -0.00275 -0.01610 -0.00855 -0.02407 0.90773 D57 3.03178 -0.00631 -0.03923 -0.01546 -0.05347 2.97830 D58 2.92029 -0.00117 -0.00664 0.03966 0.03241 2.95270 D59 -1.23652 0.00167 0.00819 0.01582 0.02288 -1.21364 D60 0.86346 -0.00188 -0.01494 0.00892 -0.00652 0.85694 D61 0.80676 -0.00591 -0.02300 0.00843 -0.01336 0.79340 D62 2.93315 -0.00307 -0.00817 -0.01541 -0.02290 2.91025 D63 -1.25006 -0.00663 -0.03130 -0.02232 -0.05230 -1.30236 D64 -0.99706 0.00499 0.05269 0.03355 0.10180 -0.89526 D65 0.92629 0.00815 0.05652 0.09382 0.15046 1.07675 D66 3.10901 0.01805 0.10099 0.10702 0.20886 -2.96532 D67 1.20112 -0.02186 -0.14020 -0.05215 -0.17933 1.02179 D68 -0.94636 -0.00928 -0.09395 -0.02764 -0.11399 -1.06035 D69 3.12952 -0.00008 0.01072 -0.09294 -0.09024 3.03928 D70 0.48756 -0.00742 -0.04068 -0.13527 -0.17670 0.31086 D71 -2.56979 -0.00192 -0.01134 -0.11260 -0.12205 -2.69185 D72 -2.62676 -0.00884 -0.04666 -0.13272 -0.17911 -2.80586 D73 0.59908 -0.00334 -0.01733 -0.11005 -0.12446 0.47461 D74 0.32180 -0.00173 -0.01079 -0.02663 -0.03587 0.28593 D75 -1.76476 -0.00244 -0.01295 -0.02700 -0.03865 -1.80342 D76 2.44924 -0.00435 -0.02845 -0.01234 -0.04008 2.40915 D77 -1.70929 -0.00052 0.00424 -0.05286 -0.04865 -1.75795 D78 2.48733 -0.00122 0.00209 -0.05323 -0.05144 2.43589 D79 0.41814 -0.00314 -0.01341 -0.03858 -0.05287 0.36527 D80 2.50698 -0.00298 -0.01770 -0.03021 -0.04662 2.46036 D81 0.42042 -0.00368 -0.01985 -0.03058 -0.04941 0.37102 D82 -1.64877 -0.00560 -0.03535 -0.01593 -0.05083 -1.69960 Item Value Threshold Converged? Maximum Force 0.068429 0.000450 NO RMS Force 0.010372 0.000300 NO Maximum Displacement 0.730240 0.001800 NO RMS Displacement 0.138256 0.001200 NO Predicted change in Energy=-7.504444D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.243589 -1.075719 0.141806 2 6 0 -2.711993 -1.209328 0.128266 3 6 0 -2.077448 0.208562 0.142024 4 6 0 -3.087003 1.217056 0.713994 5 1 0 -1.113562 0.207004 0.718542 6 1 0 -2.328904 -1.815188 0.975377 7 1 0 -2.592278 2.196309 0.823237 8 1 0 -4.713238 -1.985666 -0.264426 9 8 0 -2.263098 -1.786115 -1.124302 10 8 0 -1.599255 0.302485 -1.247266 11 6 0 -4.706793 0.155274 -0.653534 12 1 0 -5.324347 0.012645 -1.521751 13 6 0 -4.283781 1.305128 -0.219734 14 1 0 -4.794857 2.237058 -0.382791 15 6 0 -4.548424 -0.681891 1.623304 16 1 0 -5.616656 -0.420002 1.669566 17 1 0 -4.369222 -1.488535 2.346219 18 6 0 -3.656996 0.541960 2.008787 19 1 0 -2.811046 0.228468 2.634733 20 1 0 -4.267678 1.249096 2.587358 21 6 0 -1.067317 -1.059754 -1.398828 22 1 0 -0.274838 -1.174684 -0.648417 23 1 0 -0.732956 -1.281806 -2.406913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537471 0.000000 3 C 2.518242 1.553463 0.000000 4 C 2.630952 2.524094 1.537339 0.000000 5 H 3.431482 2.215718 1.123144 2.216911 0.000000 6 H 2.215326 1.109694 2.203014 3.136485 2.373243 7 H 3.727914 3.477885 2.163387 1.102553 2.480907 8 H 1.101635 2.182175 3.453582 3.722818 4.328013 9 O 2.455613 1.450213 2.369975 3.616240 2.947886 10 O 3.289600 2.327199 1.472283 2.626095 2.027169 11 C 1.537033 2.540193 2.747582 2.370914 3.846633 12 H 2.262741 3.322674 3.653612 3.384504 4.773615 13 C 2.408477 2.985650 2.490227 1.520487 3.483752 14 H 3.399057 4.059196 3.431405 2.271587 4.345801 15 C 1.562966 2.426068 3.015430 2.562927 3.661558 16 H 2.156230 3.381672 3.905697 3.161047 4.644937 17 H 2.246249 2.782746 3.604280 3.410053 4.015409 18 C 2.539014 2.737955 2.467981 1.567525 2.871582 19 H 3.157177 2.891271 2.598492 2.177773 2.560020 20 H 3.374325 3.809348 3.443759 2.214613 3.811414 21 C 3.530228 2.249300 2.236787 3.704998 2.467807 22 H 4.047867 2.558157 2.405737 3.935080 2.116860 23 H 4.343154 3.216982 3.244370 4.639602 3.482798 6 7 8 9 10 6 H 0.000000 7 H 4.023012 0.000000 8 H 2.692810 4.813564 0.000000 9 O 2.100912 4.445331 2.604303 0.000000 10 O 3.155483 2.976516 3.987293 2.195008 0.000000 11 C 3.491480 3.289050 2.176022 3.156305 3.167173 12 H 4.306890 4.210885 2.438764 3.572779 3.746419 13 C 3.871202 2.177882 3.319000 3.802261 3.044305 14 H 4.934191 2.511477 4.225171 4.810984 3.834288 15 C 2.574964 3.570805 2.300113 3.740504 4.231639 16 H 3.638372 4.087569 2.647224 4.573655 5.016912 17 H 2.479678 4.365213 2.679730 4.070482 4.877868 18 C 2.896188 2.296960 3.559781 4.144772 3.859213 19 H 2.676276 2.683613 4.114104 4.299900 4.067411 20 H 3.968269 2.610804 4.335307 5.196852 4.766644 21 C 2.792693 4.226704 3.928985 1.425783 1.470247 22 H 2.695578 4.347401 4.528194 2.133892 2.072373 23 H 3.777755 5.097865 4.574748 2.059309 2.145981 11 12 13 14 15 11 C 0.000000 12 H 1.074949 0.000000 13 C 1.299725 2.109155 0.000000 14 H 2.101161 2.554525 1.075304 0.000000 15 C 2.431033 3.312976 2.723063 3.550409 0.000000 16 H 2.560388 3.233748 2.884802 3.456514 1.100839 17 H 3.437235 4.257581 3.794202 4.637748 1.097904 18 C 2.887829 3.940169 2.437538 3.144476 1.562386 19 H 3.796303 4.862059 3.387643 4.132238 2.206858 20 H 3.448572 4.419291 2.807697 3.174235 2.176448 21 C 3.908650 4.391748 4.162760 5.078962 4.625383 22 H 4.627207 5.260229 4.733377 5.669314 4.864885 23 H 4.575032 4.851802 4.907579 5.742692 5.582145 16 17 18 19 20 16 H 0.000000 17 H 1.776434 0.000000 18 C 2.209233 2.178081 0.000000 19 H 3.037023 2.336504 1.098051 0.000000 20 H 2.334089 2.750107 1.098963 1.779242 0.000000 21 C 5.524564 5.011168 4.569876 4.579271 5.609169 22 H 5.871764 5.082354 4.631046 4.379527 5.682228 23 H 6.419573 5.988107 5.601298 5.658408 6.621364 21 22 23 21 C 0.000000 22 H 1.097429 0.000000 23 H 1.085053 1.820345 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 -0.639582 1.244643 0.404755 2 6 0 0.529139 0.787181 -0.483298 3 6 0 0.523139 -0.763670 -0.573150 4 6 0 -0.885173 -1.290782 -0.253431 5 1 0 0.879638 -1.104663 -1.582152 6 1 0 0.495380 1.235743 -1.497730 7 1 0 -0.908166 -2.379314 -0.427195 8 1 0 -0.442015 2.247815 0.814892 9 8 0 1.798010 1.100646 0.145052 10 8 0 1.677828 -1.086838 0.281175 11 6 0 -0.898487 0.250529 1.548073 12 1 0 -0.779918 0.582006 2.563740 13 6 0 -1.224596 -0.955681 1.190307 14 1 0 -1.801932 -1.630075 1.797067 15 6 0 -1.881767 1.054816 -0.524655 16 1 0 -2.773871 1.219367 0.098978 17 1 0 -1.924254 1.761358 -1.363933 18 6 0 -1.861154 -0.399247 -1.095905 19 1 0 -1.519114 -0.405184 -2.139309 20 1 0 -2.884607 -0.798644 -1.068645 21 6 0 2.599565 -0.034986 -0.172291 22 1 0 2.763173 -0.199303 -1.244943 23 1 0 3.522480 0.003612 0.396987 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1053694 1.1025458 1.0126997 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 386.8315209704 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder\Endo_Product_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999133 -0.031615 -0.016574 -0.021438 Ang= -4.77 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) = -0.684781556611E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9982 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 0.004461721 0.008351277 -0.003625504 2 6 -0.009370120 -0.005683253 0.003672885 3 6 0.017551235 -0.001168420 0.005335143 4 6 -0.010955429 0.001264950 -0.008842766 5 1 -0.006043977 0.004988952 0.005220019 6 1 -0.001225801 -0.005357815 -0.004590397 7 1 -0.002413525 0.001221892 0.007744174 8 1 -0.002845001 -0.002159031 0.006676777 9 8 0.003235268 -0.019560045 0.009915721 10 8 0.008988626 0.009200482 0.005625085 11 6 -0.016867610 -0.059368374 -0.020305563 12 1 -0.008503681 -0.003903844 0.001300620 13 6 0.019309717 0.048883399 0.018873347 14 1 0.008707676 0.007856617 -0.006812253 15 6 0.003160128 0.001194964 -0.002490659 16 1 -0.001859963 0.000534800 0.004617396 17 1 -0.001190185 -0.003449034 -0.002896563 18 6 0.000253463 0.001565494 -0.005013955 19 1 -0.000694936 -0.000677098 0.004397197 20 1 0.001787691 0.003023607 0.000048263 21 6 -0.003436384 0.016020392 -0.014132811 22 1 0.003054491 -0.008043604 0.000334746 23 1 -0.005103404 0.005263690 -0.005050902 ------------------------------------------------------------------- Cartesian Forces: Max 0.059368374 RMS 0.012090642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057265292 RMS 0.006200616 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.83D-02 DEPred=-7.50D-02 R= 9.10D-01 TightC=F SS= 1.41D+00 RLast= 1.03D+00 DXNew= 8.4853D-01 3.0838D+00 Trust test= 9.10D-01 RLast= 1.03D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00408 0.00558 0.00571 0.00782 0.01220 Eigenvalues --- 0.01953 0.02121 0.02665 0.03202 0.03733 Eigenvalues --- 0.04120 0.04341 0.04351 0.04755 0.04973 Eigenvalues --- 0.05004 0.05201 0.05583 0.06539 0.06912 Eigenvalues --- 0.07473 0.07577 0.07774 0.07802 0.08274 Eigenvalues --- 0.08778 0.09210 0.09563 0.10290 0.10383 Eigenvalues --- 0.10805 0.10860 0.12264 0.15444 0.16010 Eigenvalues --- 0.17088 0.17832 0.19769 0.20411 0.21036 Eigenvalues --- 0.22576 0.25074 0.25803 0.26803 0.28212 Eigenvalues --- 0.28462 0.30147 0.30585 0.31368 0.31443 Eigenvalues --- 0.31474 0.31500 0.32382 0.36593 0.37139 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37400 0.46588 0.51035 RFO step: Lambda=-3.80991233D-02 EMin= 4.07807368D-03 Quartic linear search produced a step of 0.21521. Iteration 1 RMS(Cart)= 0.10668329 RMS(Int)= 0.00755937 Iteration 2 RMS(Cart)= 0.01009105 RMS(Int)= 0.00187641 Iteration 3 RMS(Cart)= 0.00004802 RMS(Int)= 0.00187601 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00187601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90540 0.00208 0.00594 0.01100 0.01748 2.92288 R2 2.08179 0.00053 -0.00483 0.00249 -0.00234 2.07945 R3 2.90457 -0.00534 0.00932 -0.01743 -0.00686 2.89772 R4 2.95358 0.00213 -0.02022 0.00454 -0.01582 2.93776 R5 2.93562 0.01347 0.00594 0.04576 0.05126 2.98688 R6 2.09702 -0.00100 -0.00431 -0.00177 -0.00608 2.09094 R7 2.74051 0.00544 -0.02874 0.02668 -0.00207 2.73843 R8 2.90515 0.00403 0.00734 0.00538 0.01199 2.91714 R9 2.12243 -0.00251 -0.00079 -0.00683 -0.00763 2.11481 R10 2.78221 0.00045 -0.00860 0.00294 -0.00502 2.77720 R11 2.08352 0.00077 -0.00419 0.00297 -0.00123 2.08230 R12 2.87330 -0.00384 0.00446 -0.00272 0.00130 2.87461 R13 2.96219 0.00000 -0.02115 -0.00522 -0.02647 2.93572 R14 2.69434 0.01330 0.01555 0.02236 0.03845 2.73278 R15 2.77836 0.00218 -0.03617 0.01229 -0.02534 2.75302 R16 2.03136 0.00435 0.00323 0.00984 0.01306 2.04442 R17 2.45613 0.05727 -0.05038 0.19404 0.14460 2.60072 R18 2.03203 0.00370 0.00343 0.00816 0.01158 2.04361 R19 2.08028 0.00213 0.00860 0.00341 0.01201 2.09229 R20 2.07474 0.00043 0.00686 -0.00028 0.00658 2.08132 R21 2.95248 0.00700 0.00373 0.00170 0.00496 2.95744 R22 2.07502 0.00216 0.00744 0.00382 0.01126 2.08628 R23 2.07674 0.00098 0.00764 0.00083 0.00847 2.08520 R24 2.07384 0.00328 0.00737 0.00659 0.01396 2.08780 R25 2.05045 0.00204 0.00215 0.00495 0.00711 2.05756 A1 1.92801 0.00272 0.00299 0.01074 0.01500 1.94301 A2 1.94470 0.00038 -0.00035 -0.00322 -0.00562 1.93908 A3 1.79726 -0.00213 0.01355 0.01648 0.03071 1.82798 A4 1.92010 -0.00361 -0.00016 -0.00901 -0.00862 1.91147 A5 2.06521 -0.00062 -0.01759 -0.02711 -0.04527 2.01994 A6 1.80277 0.00343 0.00254 0.01334 0.01505 1.81782 A7 1.90447 0.00205 -0.00859 0.00556 -0.00580 1.89867 A8 1.96560 0.00102 0.00929 -0.00423 0.00580 1.97140 A9 1.92893 -0.00328 0.00002 -0.01740 -0.01504 1.91389 A10 1.92895 -0.00343 0.00188 0.00051 0.00434 1.93329 A11 1.81752 0.00017 -0.01174 0.00835 -0.00629 1.81123 A12 1.91275 0.00334 0.00832 0.00804 0.01569 1.92844 A13 1.91113 0.00227 -0.00222 0.01171 0.00932 1.92045 A14 1.93246 -0.00117 0.00200 0.01132 0.01220 1.94466 A15 1.75437 0.00312 0.02038 0.02380 0.04005 1.79442 A16 1.95358 -0.00090 0.00623 -0.00776 -0.00071 1.95287 A17 2.12060 -0.00737 -0.04007 -0.07208 -0.11006 2.01054 A18 1.77799 0.00445 0.01776 0.03995 0.05621 1.83421 A19 1.90164 0.00192 -0.00089 0.00922 0.00908 1.91072 A20 1.90329 0.00112 -0.00817 -0.01097 -0.02225 1.88104 A21 1.83753 -0.00355 0.00468 0.00062 0.00511 1.84264 A22 1.94183 -0.00182 0.00399 -0.00104 0.00512 1.94695 A23 2.05311 -0.00093 -0.01881 -0.02841 -0.04796 2.00516 A24 1.81933 0.00333 0.01971 0.03099 0.05150 1.87084 A25 1.79598 0.00047 0.01706 0.03996 0.04815 1.84414 A26 1.72711 0.00355 0.00124 0.05387 0.04674 1.77385 A27 2.07693 -0.00177 -0.00667 -0.01012 -0.01548 2.06145 A28 2.02389 -0.00449 0.00954 -0.01868 -0.01171 2.01218 A29 2.18210 0.00628 -0.00286 0.02876 0.02716 2.20926 A30 1.99313 -0.00536 0.00301 -0.01352 -0.01531 1.97782 A31 2.11463 -0.00290 -0.01211 -0.01965 -0.02944 2.08519 A32 2.16691 0.00801 0.00799 0.03276 0.04294 2.20985 A33 1.86402 0.00152 0.01116 0.00976 0.02085 1.88487 A34 1.99014 -0.00356 -0.01088 -0.02089 -0.03167 1.95847 A35 1.89649 0.00288 -0.00389 0.01520 0.01075 1.90724 A36 1.88127 -0.00048 -0.00489 -0.00914 -0.01352 1.86774 A37 1.93578 -0.00165 -0.01428 -0.01028 -0.02446 1.91133 A38 1.89645 0.00117 0.02116 0.01444 0.03641 1.93286 A39 1.91881 0.00354 -0.00225 0.01019 0.00717 1.92598 A40 1.88987 0.00049 0.00265 0.00560 0.00828 1.89815 A41 1.93886 -0.00250 -0.00500 -0.00965 -0.01446 1.92440 A42 1.93539 -0.00380 -0.00192 -0.01358 -0.01505 1.92034 A43 1.89323 0.00265 0.01043 0.01769 0.02824 1.92147 A44 1.88778 -0.00054 -0.00409 -0.01100 -0.01513 1.87264 A45 1.72009 0.00675 0.02068 0.06207 0.07436 1.79445 A46 2.00493 -0.00851 -0.02175 -0.04672 -0.06637 1.93856 A47 1.91036 0.00201 0.01489 0.00228 0.02056 1.93092 A48 1.86274 0.00142 0.00411 0.01137 0.01799 1.88072 A49 1.97891 -0.00352 -0.03345 -0.02432 -0.05510 1.92380 A50 1.97287 0.00199 0.01188 0.00075 0.01228 1.98516 D1 2.74588 0.00620 0.01994 0.07536 0.09394 2.83982 D2 -1.38849 0.00398 0.02273 0.07714 0.09927 -1.28922 D3 0.75731 0.00663 0.03949 0.07170 0.11261 0.86992 D4 0.60601 0.00863 0.01830 0.08156 0.09836 0.70437 D5 2.75482 0.00641 0.02109 0.08334 0.10369 2.85851 D6 -1.38256 0.00906 0.03784 0.07790 0.11703 -1.26553 D7 -1.31579 0.00564 0.00901 0.05930 0.06766 -1.24813 D8 0.83302 0.00342 0.01180 0.06108 0.07299 0.90602 D9 2.97882 0.00607 0.02855 0.05564 0.08633 3.06515 D10 2.05163 0.00182 0.00516 0.01855 0.02447 2.07610 D11 -1.06668 0.00101 0.00463 0.01959 0.02569 -1.04099 D12 -0.09278 0.00063 0.00171 0.01340 0.01525 -0.07752 D13 3.07210 -0.00019 0.00118 0.01445 0.01648 3.08858 D14 -2.31328 0.00126 0.02165 0.04284 0.06515 -2.24813 D15 0.85159 0.00045 0.02112 0.04389 0.06638 0.91797 D16 2.99462 -0.00043 -0.00010 0.00033 -0.00003 2.99459 D17 -1.21255 -0.00212 -0.00475 -0.01681 -0.02167 -1.23422 D18 0.90541 -0.00089 0.01249 -0.00117 0.01130 0.91671 D19 -1.15698 0.00104 0.00439 0.01050 0.01463 -1.14235 D20 0.91903 -0.00064 -0.00025 -0.00663 -0.00700 0.91203 D21 3.03699 0.00058 0.01698 0.00900 0.02597 3.06297 D22 0.96870 -0.00132 -0.00527 -0.00731 -0.01194 0.95676 D23 3.04471 -0.00301 -0.00992 -0.02444 -0.03358 3.01114 D24 -1.12051 -0.00178 0.00732 -0.00881 -0.00060 -1.12111 D25 0.38995 -0.00263 -0.02331 -0.05618 -0.07939 0.31056 D26 2.55224 -0.00299 -0.01563 -0.05019 -0.06515 2.48708 D27 -1.86180 0.00301 0.01273 0.00859 0.02204 -1.83976 D28 -1.78056 -0.00302 -0.03050 -0.05502 -0.08564 -1.86619 D29 0.38173 -0.00338 -0.02281 -0.04903 -0.07140 0.31033 D30 2.25088 0.00262 0.00555 0.00975 0.01579 2.26667 D31 2.44989 -0.00538 -0.03471 -0.06931 -0.10261 2.34728 D32 -1.67101 -0.00574 -0.02702 -0.06331 -0.08838 -1.75938 D33 0.19814 0.00026 0.00134 -0.00454 -0.00118 0.19696 D34 2.46997 -0.00721 -0.04431 -0.07906 -0.12525 2.34472 D35 0.42693 -0.00814 -0.02717 -0.08190 -0.10823 0.31869 D36 -1.63697 -0.00584 -0.02729 -0.09084 -0.11739 -1.75435 D37 3.03420 -0.00212 -0.00473 -0.00264 -0.00686 3.02734 D38 -1.12643 -0.00247 -0.00553 -0.00498 -0.00877 -1.13520 D39 0.81707 0.00012 0.01586 0.02598 0.04271 0.85978 D40 0.88435 -0.00163 -0.00992 -0.02012 -0.02880 0.85555 D41 3.00691 -0.00197 -0.01072 -0.02246 -0.03071 2.97620 D42 -1.33278 0.00061 0.01067 0.00850 0.02077 -1.31201 D43 -1.21798 -0.00106 -0.00828 -0.01047 -0.01989 -1.23788 D44 0.90457 -0.00141 -0.00908 -0.01281 -0.02180 0.88277 D45 2.84808 0.00117 0.01231 0.01815 0.02967 2.87775 D46 -0.72458 0.00513 0.01267 0.08215 0.09594 -0.62864 D47 -2.83285 0.00388 0.02131 0.08912 0.11529 -2.71756 D48 1.26514 0.00618 0.02348 0.11349 0.14295 1.40809 D49 0.76058 0.00479 0.03912 0.08038 0.11774 0.87831 D50 -2.51529 0.00343 0.02885 0.07987 0.10820 -2.40709 D51 2.85856 0.00677 0.03523 0.08403 0.11771 2.97627 D52 -0.41731 0.00542 0.02496 0.08353 0.10818 -0.30914 D53 -1.19498 0.00677 0.02753 0.06948 0.09714 -1.09784 D54 1.81234 0.00542 0.01725 0.06898 0.08760 1.89994 D55 -1.20912 0.00240 -0.00313 0.01477 0.01245 -1.19667 D56 0.90773 0.00020 -0.00518 0.00783 0.00356 0.91129 D57 2.97830 -0.00162 -0.01151 -0.00781 -0.01821 2.96009 D58 2.95270 0.00328 0.00698 0.02056 0.02682 2.97952 D59 -1.21364 0.00108 0.00492 0.01362 0.01793 -1.19570 D60 0.85694 -0.00075 -0.00140 -0.00202 -0.00385 0.85309 D61 0.79340 0.00361 -0.00288 0.01575 0.01196 0.80536 D62 2.91025 0.00140 -0.00493 0.00881 0.00307 2.91332 D63 -1.30236 -0.00042 -0.01125 -0.00683 -0.01871 -1.32107 D64 -0.89526 0.01048 0.02191 0.13479 0.16147 -0.73379 D65 1.07675 0.01289 0.03238 0.16637 0.19682 1.27357 D66 -2.96532 0.01042 0.04495 0.13116 0.17766 -2.78766 D67 1.02179 -0.00931 -0.03859 -0.13397 -0.16963 0.85216 D68 -1.06035 -0.00335 -0.02453 -0.11316 -0.13628 -1.19663 D69 3.03928 -0.00459 -0.01942 -0.10620 -0.12823 2.91105 D70 0.31086 -0.00487 -0.03803 -0.08641 -0.12459 0.18627 D71 -2.69185 -0.00246 -0.02627 -0.08112 -0.10740 -2.79924 D72 -2.80586 -0.00560 -0.03855 -0.08465 -0.12254 -2.92840 D73 0.47461 -0.00320 -0.02679 -0.07936 -0.10535 0.36927 D74 0.28593 0.00016 -0.00772 -0.01559 -0.02396 0.26197 D75 -1.80342 -0.00031 -0.00832 -0.02052 -0.02926 -1.83267 D76 2.40915 0.00095 -0.00863 -0.00999 -0.01902 2.39013 D77 -1.75795 -0.00247 -0.01047 -0.03069 -0.04147 -1.79941 D78 2.43589 -0.00295 -0.01107 -0.03562 -0.04676 2.38913 D79 0.36527 -0.00169 -0.01138 -0.02510 -0.03653 0.32875 D80 2.46036 -0.00163 -0.01003 -0.02235 -0.03233 2.42803 D81 0.37102 -0.00211 -0.01063 -0.02728 -0.03763 0.33339 D82 -1.69960 -0.00085 -0.01094 -0.01675 -0.02739 -1.72699 Item Value Threshold Converged? Maximum Force 0.057265 0.000450 NO RMS Force 0.006201 0.000300 NO Maximum Displacement 0.470066 0.001800 NO RMS Displacement 0.106858 0.001200 NO Predicted change in Energy=-3.110611D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.227733 -1.115773 0.190049 2 6 0 -2.688477 -1.267235 0.180538 3 6 0 -2.035133 0.170469 0.246899 4 6 0 -3.073251 1.200824 0.740499 5 1 0 -1.112600 0.171331 0.880411 6 1 0 -2.312787 -1.907204 1.001263 7 1 0 -2.580015 2.173880 0.895656 8 1 0 -4.722488 -2.035264 -0.157263 9 8 0 -2.257340 -1.783270 -1.103115 10 8 0 -1.555826 0.374387 -1.127324 11 6 0 -4.671621 0.065352 -0.681296 12 1 0 -5.314358 -0.138507 -1.527318 13 6 0 -4.171762 1.292010 -0.307803 14 1 0 -4.570182 2.260345 -0.578152 15 6 0 -4.572241 -0.669880 1.638930 16 1 0 -5.644956 -0.397168 1.666942 17 1 0 -4.426689 -1.480819 2.369852 18 6 0 -3.705726 0.577807 2.015349 19 1 0 -2.896011 0.281672 2.704916 20 1 0 -4.325434 1.325684 2.539016 21 6 0 -1.126731 -0.969417 -1.491253 22 1 0 -0.235090 -1.213813 -0.886386 23 1 0 -0.958829 -1.033058 -2.565159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546719 0.000000 3 C 2.542665 1.580587 0.000000 4 C 2.646213 2.559867 1.543684 0.000000 5 H 3.440536 2.245591 1.119109 2.218915 0.000000 6 H 2.225185 1.106478 2.227753 3.210318 2.403198 7 H 3.746288 3.516309 2.175186 1.101905 2.482689 8 H 1.100397 2.200268 3.500069 3.741420 4.356274 9 O 2.449545 1.449115 2.385165 3.601311 3.010858 10 O 3.330936 2.385020 1.469628 2.544473 2.066078 11 C 1.533405 2.539961 2.797081 2.421897 3.888031 12 H 2.255028 3.329572 3.741207 3.458231 4.852620 13 C 2.459351 2.998057 2.476031 1.521177 3.467888 14 H 3.479307 4.069428 3.387442 2.258812 4.294911 15 C 1.554595 2.456076 3.013446 2.560016 3.640344 16 H 2.169361 3.421576 3.920403 3.166313 4.635092 17 H 2.219096 2.803587 3.599059 3.417279 3.991393 18 C 2.544096 2.793834 2.466621 1.553518 2.859652 19 H 3.170314 2.968951 2.606784 2.176048 2.553733 20 H 3.389381 3.868498 3.440029 2.195043 3.795498 21 C 3.530497 2.307082 2.268415 3.671458 2.631785 22 H 4.136366 2.675871 2.537859 4.066004 2.410439 23 H 4.275950 3.253517 3.242619 4.515350 3.653238 6 7 8 9 10 6 H 0.000000 7 H 4.091187 0.000000 8 H 2.676796 4.838980 0.000000 9 O 2.108753 4.445024 2.652375 0.000000 10 O 3.210846 2.894752 4.095752 2.268962 0.000000 11 C 3.505150 3.362660 2.165591 3.069867 3.162693 12 H 4.304815 4.323721 2.413514 3.497221 3.814396 13 C 3.924845 2.181666 3.375903 3.708757 2.890808 14 H 4.995883 2.477973 4.318866 4.687819 3.597885 15 C 2.653813 3.550830 2.261230 3.757289 4.223910 16 H 3.718425 4.074191 2.619548 4.590255 5.012405 17 H 2.554099 4.352044 2.604077 4.105978 4.890183 18 C 3.023893 2.251308 3.547138 4.171010 3.813115 19 H 2.834389 2.636992 4.110509 4.378697 4.060881 20 H 4.106945 2.542942 4.327071 5.216102 4.692307 21 C 2.915271 4.205910 3.980582 1.446127 1.456837 22 H 2.891511 4.488966 4.619864 2.112048 2.079609 23 H 3.913656 4.988981 4.579030 2.094402 2.098732 11 12 13 14 15 11 C 0.000000 12 H 1.081861 0.000000 13 C 1.376244 2.199800 0.000000 14 H 2.199756 2.684996 1.081434 0.000000 15 C 2.435958 3.295182 2.792699 3.674463 0.000000 16 H 2.583704 3.221722 2.987179 3.641148 1.107192 17 H 3.429306 4.216360 3.863082 4.765252 1.101387 18 C 2.909889 3.956171 2.474734 3.210057 1.565011 19 H 3.829623 4.892520 3.424149 4.182886 2.202617 20 H 3.475441 4.433609 2.851162 3.263469 2.203030 21 C 3.780611 4.269418 3.973263 4.808583 4.664687 22 H 4.621811 5.231256 4.702265 5.563974 5.048165 23 H 4.305842 4.565958 4.563391 5.276038 5.555449 16 17 18 19 20 16 H 0.000000 17 H 1.775544 0.000000 18 C 2.198312 2.209842 0.000000 19 H 3.015777 2.358308 1.104010 0.000000 20 H 2.338775 2.813419 1.103442 1.777845 0.000000 21 C 5.542204 5.104840 4.619672 4.722648 5.634026 22 H 6.037636 5.314497 4.865726 4.713218 5.908751 23 H 6.346245 6.048213 5.578654 5.766704 6.553647 21 22 23 21 C 0.000000 22 H 1.104815 0.000000 23 H 1.088814 1.837049 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 -0.664116 1.277441 0.339937 2 6 0 0.499656 0.829433 -0.575084 3 6 0 0.503643 -0.748995 -0.657580 4 6 0 -0.860793 -1.305998 -0.198211 5 1 0 0.775196 -1.103960 -1.683574 6 1 0 0.449387 1.275075 -1.586602 7 1 0 -0.889956 -2.394103 -0.369594 8 1 0 -0.532098 2.317156 0.675254 9 8 0 1.765325 1.145184 0.056041 10 8 0 1.646820 -1.116741 0.189602 11 6 0 -0.792293 0.357881 1.560311 12 1 0 -0.668712 0.794151 2.542563 13 6 0 -1.028176 -0.967726 1.275401 14 1 0 -1.435170 -1.709669 1.948733 15 6 0 -1.949388 0.992961 -0.487052 16 1 0 -2.823408 1.150641 0.174084 17 1 0 -2.059251 1.684768 -1.336985 18 6 0 -1.928255 -0.492153 -0.980258 19 1 0 -1.685031 -0.529705 -2.056487 20 1 0 -2.925052 -0.948023 -0.853119 21 6 0 2.583146 -0.037769 -0.095858 22 1 0 2.923070 -0.154198 -1.140613 23 1 0 3.393313 -0.040122 0.631563 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0526695 1.1184507 1.0132934 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 385.6798945901 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder\Endo_Product_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999677 0.016439 -0.017155 -0.008997 Ang= 2.91 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) = -0.915853612142E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9976 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003751047 0.013705736 -0.006384570 2 6 -0.001590366 0.012488123 -0.002806852 3 6 0.008034116 -0.005619920 0.003372285 4 6 -0.006682016 -0.003096670 -0.015561796 5 1 -0.005262466 0.001713585 -0.000692425 6 1 -0.000801212 -0.003957139 -0.005722765 7 1 -0.001271033 0.002243245 0.004396857 8 1 -0.000723522 -0.003623934 0.004257650 9 8 0.008086521 -0.004279223 0.002642309 10 8 0.001554902 -0.006505444 0.010044998 11 6 0.017498903 0.028851205 0.009437503 12 1 -0.001053488 0.003069599 0.005340669 13 6 -0.017131847 -0.037311737 -0.002866731 14 1 0.006758813 -0.004232585 -0.006556184 15 6 0.001867673 0.005343301 0.001637811 16 1 0.000561739 -0.000941783 0.002414040 17 1 0.000380687 0.000500894 -0.001543371 18 6 -0.002242648 -0.004777517 -0.000231931 19 1 -0.001914098 0.000412032 0.002273724 20 1 0.000657256 -0.000667833 -0.000878447 21 6 -0.003512710 0.009518393 0.001082222 22 1 -0.000648415 -0.004047209 -0.002375688 23 1 -0.006317836 0.001214881 -0.001279307 ------------------------------------------------------------------- Cartesian Forces: Max 0.037311737 RMS 0.008082064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039161687 RMS 0.004127630 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.31D-02 DEPred=-3.11D-02 R= 7.43D-01 TightC=F SS= 1.41D+00 RLast= 7.78D-01 DXNew= 1.4270D+00 2.3329D+00 Trust test= 7.43D-01 RLast= 7.78D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00393 0.00564 0.00574 0.00776 0.01259 Eigenvalues --- 0.01918 0.02060 0.02637 0.03227 0.03683 Eigenvalues --- 0.04227 0.04351 0.04396 0.04754 0.04969 Eigenvalues --- 0.05039 0.05172 0.05633 0.06494 0.06982 Eigenvalues --- 0.07511 0.07742 0.07888 0.07970 0.08486 Eigenvalues --- 0.08693 0.09137 0.09413 0.10183 0.10585 Eigenvalues --- 0.10906 0.11531 0.12254 0.15413 0.16014 Eigenvalues --- 0.16789 0.18032 0.19981 0.20587 0.21109 Eigenvalues --- 0.22987 0.25379 0.26091 0.27088 0.28273 Eigenvalues --- 0.29036 0.30280 0.30594 0.31369 0.31444 Eigenvalues --- 0.31475 0.31587 0.32932 0.36613 0.37191 Eigenvalues --- 0.37227 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37655 0.51054 0.63704 RFO step: Lambda=-1.92826537D-02 EMin= 3.93200845D-03 Quartic linear search produced a step of 0.24384. Iteration 1 RMS(Cart)= 0.09142435 RMS(Int)= 0.00616992 Iteration 2 RMS(Cart)= 0.00776992 RMS(Int)= 0.00100714 Iteration 3 RMS(Cart)= 0.00003306 RMS(Int)= 0.00100674 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00100674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92288 -0.00344 0.00426 -0.00892 -0.00496 2.91792 R2 2.07945 0.00201 -0.00057 0.00714 0.00657 2.08601 R3 2.89772 -0.00541 -0.00167 -0.02325 -0.02471 2.87301 R4 2.93776 -0.00018 -0.00386 0.00678 0.00277 2.94052 R5 2.98688 -0.00955 0.01250 -0.02387 -0.01166 2.97522 R6 2.09094 -0.00223 -0.00148 -0.00841 -0.00989 2.08105 R7 2.73843 -0.00026 -0.00051 -0.00506 -0.00531 2.73312 R8 2.91714 -0.00274 0.00292 -0.00304 -0.00010 2.91704 R9 2.11481 -0.00473 -0.00186 -0.01724 -0.01910 2.09571 R10 2.77720 -0.00856 -0.00122 -0.02679 -0.02810 2.74909 R11 2.08230 0.00203 -0.00030 0.00764 0.00734 2.08964 R12 2.87461 -0.00382 0.00032 -0.00735 -0.00672 2.86789 R13 2.93572 0.00113 -0.00645 0.00627 0.00001 2.93573 R14 2.73278 -0.00451 0.00937 -0.00852 0.00067 2.73346 R15 2.75302 -0.00545 -0.00618 -0.02741 -0.03395 2.71907 R16 2.04442 -0.00413 0.00319 -0.00804 -0.00486 2.03956 R17 2.60072 -0.03916 0.03526 -0.10209 -0.06627 2.53445 R18 2.04361 -0.00464 0.00282 -0.00949 -0.00667 2.03695 R19 2.09229 -0.00072 0.00293 -0.00111 0.00182 2.09411 R20 2.08132 -0.00134 0.00160 -0.00421 -0.00260 2.07872 R21 2.95744 -0.00943 0.00121 -0.03516 -0.03406 2.92338 R22 2.08628 -0.00009 0.00275 0.00017 0.00291 2.08919 R23 2.08520 -0.00124 0.00206 -0.00329 -0.00122 2.08398 R24 2.08780 -0.00093 0.00340 -0.00168 0.00172 2.08952 R25 2.05756 0.00022 0.00173 -0.00081 0.00093 2.05849 A1 1.94301 -0.00162 0.00366 -0.01102 -0.00649 1.93652 A2 1.93908 -0.00192 -0.00137 -0.01203 -0.01518 1.92390 A3 1.82798 0.00433 0.00749 0.02389 0.03165 1.85963 A4 1.91147 0.00249 -0.00210 0.01532 0.01381 1.92529 A5 2.01994 -0.00287 -0.01104 -0.02743 -0.03855 1.98139 A6 1.81782 -0.00043 0.00367 0.01196 0.01568 1.83350 A7 1.89867 -0.00233 -0.00141 -0.00079 -0.00397 1.89469 A8 1.97140 0.00080 0.00142 -0.00710 -0.00491 1.96650 A9 1.91389 -0.00102 -0.00367 -0.01774 -0.02010 1.89378 A10 1.93329 0.00188 0.00106 0.01741 0.01915 1.95244 A11 1.81123 0.00125 -0.00153 0.02218 0.01970 1.83093 A12 1.92844 -0.00061 0.00383 -0.01170 -0.00870 1.91974 A13 1.92045 -0.00138 0.00227 -0.00260 -0.00235 1.91810 A14 1.94466 0.00179 0.00297 0.01959 0.02284 1.96750 A15 1.79442 -0.00035 0.00977 -0.00899 -0.00227 1.79215 A16 1.95287 0.00202 -0.00017 0.02115 0.02124 1.97411 A17 2.01054 -0.00331 -0.02684 -0.04875 -0.07416 1.93638 A18 1.83421 0.00121 0.01371 0.01866 0.03236 1.86657 A19 1.91072 -0.00021 0.00222 0.00709 0.00970 1.92042 A20 1.88104 -0.00315 -0.00542 -0.01064 -0.01668 1.86436 A21 1.84264 0.00335 0.00125 0.00644 0.00736 1.85000 A22 1.94695 0.00271 0.00125 0.00794 0.00992 1.95687 A23 2.00516 -0.00315 -0.01169 -0.02532 -0.03710 1.96806 A24 1.87084 0.00038 0.01256 0.01478 0.02743 1.89827 A25 1.84414 -0.00102 0.01174 0.00842 0.01455 1.85868 A26 1.77385 0.00373 0.01140 0.05322 0.06047 1.83433 A27 2.06145 -0.00008 -0.00377 0.00332 0.00027 2.06173 A28 2.01218 0.00362 -0.00286 0.00256 -0.00176 2.01042 A29 2.20926 -0.00353 0.00662 -0.00568 0.00164 2.21090 A30 1.97782 0.00411 -0.00373 0.01861 0.01215 1.98998 A31 2.08519 -0.00074 -0.00718 -0.00111 -0.00882 2.07637 A32 2.20985 -0.00315 0.01047 -0.00461 0.00534 2.21519 A33 1.88487 0.00053 0.00508 0.00939 0.01486 1.89973 A34 1.95847 0.00083 -0.00772 0.00355 -0.00407 1.95441 A35 1.90724 -0.00151 0.00262 -0.00031 0.00142 1.90866 A36 1.86774 -0.00066 -0.00330 -0.00783 -0.01119 1.85656 A37 1.91133 -0.00077 -0.00596 -0.00488 -0.01076 1.90057 A38 1.93286 0.00155 0.00888 -0.00001 0.00936 1.94222 A39 1.92598 -0.00351 0.00175 -0.01025 -0.00898 1.91700 A40 1.89815 0.00133 0.00202 0.01570 0.01795 1.91610 A41 1.92440 0.00190 -0.00353 0.00921 0.00567 1.93007 A42 1.92034 0.00214 -0.00367 -0.00185 -0.00549 1.91484 A43 1.92147 -0.00057 0.00689 -0.00307 0.00417 1.92565 A44 1.87264 -0.00116 -0.00369 -0.00941 -0.01321 1.85943 A45 1.79445 -0.00092 0.01813 0.01358 0.02663 1.82108 A46 1.93856 -0.00209 -0.01618 -0.01775 -0.03401 1.90455 A47 1.93092 -0.00244 0.00501 -0.04361 -0.03709 1.89383 A48 1.88072 0.00347 0.00439 0.04099 0.04718 1.92790 A49 1.92380 -0.00019 -0.01344 -0.01078 -0.02334 1.90047 A50 1.98516 0.00206 0.00300 0.01918 0.02142 2.00657 D1 2.83982 0.00152 0.02291 0.06713 0.08961 2.92944 D2 -1.28922 0.00279 0.02421 0.08405 0.10793 -1.18129 D3 0.86992 0.00181 0.02746 0.05054 0.07886 0.94877 D4 0.70437 0.00082 0.02398 0.06372 0.08707 0.79144 D5 2.85851 0.00208 0.02528 0.08064 0.10538 2.96390 D6 -1.26553 0.00111 0.02854 0.04713 0.07631 -1.18922 D7 -1.24813 -0.00009 0.01650 0.04268 0.05918 -1.18895 D8 0.90602 0.00117 0.01780 0.05960 0.07749 0.98351 D9 3.06515 0.00020 0.02105 0.02609 0.04842 3.11357 D10 2.07610 -0.00157 0.00597 0.01092 0.01740 2.09350 D11 -1.04099 -0.00190 0.00627 0.00249 0.00958 -1.03140 D12 -0.07752 0.00006 0.00372 0.02241 0.02643 -0.05109 D13 3.08858 -0.00027 0.00402 0.01397 0.01861 3.10719 D14 -2.24813 0.00238 0.01589 0.03956 0.05549 -2.19264 D15 0.91797 0.00205 0.01619 0.03112 0.04767 0.96564 D16 2.99459 0.00037 -0.00001 0.02240 0.02201 3.01660 D17 -1.23422 0.00037 -0.00528 0.02078 0.01527 -1.21895 D18 0.91671 0.00184 0.00276 0.02298 0.02547 0.94219 D19 -1.14235 -0.00027 0.00357 0.00898 0.01256 -1.12979 D20 0.91203 -0.00027 -0.00171 0.00737 0.00581 0.91784 D21 3.06297 0.00120 0.00633 0.00957 0.01601 3.07898 D22 0.95676 0.00089 -0.00291 0.02084 0.01838 0.97514 D23 3.01114 0.00089 -0.00819 0.01923 0.01163 3.02277 D24 -1.12111 0.00236 -0.00015 0.02143 0.02184 -1.09927 D25 0.31056 -0.00357 -0.01936 -0.07896 -0.09785 0.21271 D26 2.48708 -0.00069 -0.01589 -0.03955 -0.05486 2.43222 D27 -1.83976 0.00125 0.00537 -0.01483 -0.00894 -1.84870 D28 -1.86619 -0.00424 -0.02088 -0.08121 -0.10187 -1.96807 D29 0.31033 -0.00135 -0.01741 -0.04180 -0.05888 0.25145 D30 2.26667 0.00058 0.00385 -0.01708 -0.01295 2.25371 D31 2.34728 -0.00515 -0.02502 -0.08847 -0.11282 2.23446 D32 -1.75938 -0.00226 -0.02155 -0.04906 -0.06983 -1.82921 D33 0.19696 -0.00033 -0.00029 -0.02434 -0.02391 0.17305 D34 2.34472 -0.00384 -0.03054 -0.02885 -0.06162 2.28310 D35 0.31869 -0.00135 -0.02639 -0.03148 -0.05798 0.26072 D36 -1.75435 -0.00396 -0.02862 -0.05867 -0.08739 -1.84175 D37 3.02734 0.00203 -0.00167 0.03868 0.03752 3.06486 D38 -1.13520 0.00328 -0.00214 0.04602 0.04501 -1.09018 D39 0.85978 0.00389 0.01041 0.06119 0.07223 0.93201 D40 0.85555 -0.00073 -0.00702 0.00005 -0.00651 0.84904 D41 2.97620 0.00052 -0.00749 0.00739 0.00099 2.97719 D42 -1.31201 0.00113 0.00506 0.02256 0.02821 -1.28380 D43 -1.23788 -0.00146 -0.00485 -0.00528 -0.01057 -1.24844 D44 0.88277 -0.00022 -0.00532 0.00206 -0.00307 0.87970 D45 2.87775 0.00039 0.00724 0.01724 0.02415 2.90190 D46 -0.62864 0.00082 0.02339 0.05912 0.08335 -0.54529 D47 -2.71756 0.00450 0.02811 0.09418 0.12382 -2.59375 D48 1.40809 0.00313 0.03486 0.08435 0.12103 1.52912 D49 0.87831 0.00265 0.02871 0.04359 0.07182 0.95013 D50 -2.40709 0.00386 0.02638 0.13245 0.15833 -2.24876 D51 2.97627 0.00199 0.02870 0.05025 0.07887 3.05514 D52 -0.30914 0.00320 0.02638 0.13910 0.16539 -0.14375 D53 -1.09784 0.00010 0.02369 0.03410 0.05828 -1.03956 D54 1.89994 0.00131 0.02136 0.12295 0.14479 2.04473 D55 -1.19667 -0.00150 0.00304 0.00268 0.00622 -1.19045 D56 0.91129 -0.00019 0.00087 0.00405 0.00520 0.91649 D57 2.96009 0.00028 -0.00444 0.00722 0.00320 2.96329 D58 2.97952 -0.00171 0.00654 0.00443 0.01104 2.99056 D59 -1.19570 -0.00039 0.00437 0.00580 0.01002 -1.18568 D60 0.85309 0.00007 -0.00094 0.00897 0.00803 0.86112 D61 0.80536 -0.00335 0.00292 0.00022 0.00326 0.80862 D62 2.91332 -0.00204 0.00075 0.00159 0.00224 2.91557 D63 -1.32107 -0.00157 -0.00456 0.00476 0.00025 -1.32082 D64 -0.73379 0.00397 0.03937 0.08281 0.12207 -0.61172 D65 1.27357 0.00658 0.04799 0.12972 0.17538 1.44895 D66 -2.78766 0.00580 0.04332 0.10775 0.15182 -2.63584 D67 0.85216 -0.00189 -0.04136 -0.07930 -0.12085 0.73131 D68 -1.19663 -0.00054 -0.03323 -0.08301 -0.11666 -1.31329 D69 2.91105 -0.00530 -0.03127 -0.12738 -0.16026 2.75079 D70 0.18627 -0.00196 -0.03038 -0.05501 -0.08507 0.10120 D71 -2.79924 -0.00358 -0.02619 -0.15200 -0.17843 -2.97768 D72 -2.92840 -0.00240 -0.02988 -0.06444 -0.09364 -3.02204 D73 0.36927 -0.00402 -0.02569 -0.16143 -0.18700 0.18226 D74 0.26197 -0.00152 -0.00584 -0.03697 -0.04277 0.21920 D75 -1.83267 -0.00231 -0.00713 -0.04877 -0.05583 -1.88850 D76 2.39013 -0.00184 -0.00464 -0.03424 -0.03885 2.35128 D77 -1.79941 -0.00082 -0.01011 -0.04530 -0.05528 -1.85469 D78 2.38913 -0.00161 -0.01140 -0.05710 -0.06834 2.32079 D79 0.32875 -0.00114 -0.00891 -0.04257 -0.05136 0.27738 D80 2.42803 -0.00047 -0.00788 -0.03269 -0.04053 2.38750 D81 0.33339 -0.00126 -0.00917 -0.04449 -0.05359 0.27980 D82 -1.72699 -0.00079 -0.00668 -0.02996 -0.03662 -1.76361 Item Value Threshold Converged? Maximum Force 0.039162 0.000450 NO RMS Force 0.004128 0.000300 NO Maximum Displacement 0.451547 0.001800 NO RMS Displacement 0.092161 0.001200 NO Predicted change in Energy=-1.257421D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.196985 -1.117281 0.221352 2 6 0 -2.661954 -1.283294 0.202440 3 6 0 -2.002325 0.139458 0.341933 4 6 0 -3.069935 1.175434 0.753940 5 1 0 -1.116989 0.137682 1.009811 6 1 0 -2.300836 -1.980316 0.974770 7 1 0 -2.595663 2.158835 0.929316 8 1 0 -4.698832 -2.050493 -0.088158 9 8 0 -2.266769 -1.749664 -1.108334 10 8 0 -1.517186 0.399993 -1.004574 11 6 0 -4.612819 0.030924 -0.684249 12 1 0 -5.271955 -0.186034 -1.510890 13 6 0 -4.090006 1.224995 -0.368632 14 1 0 -4.360474 2.181131 -0.786404 15 6 0 -4.575205 -0.655838 1.658480 16 1 0 -5.653166 -0.399841 1.680182 17 1 0 -4.431651 -1.456411 2.399088 18 6 0 -3.753950 0.602662 2.025746 19 1 0 -2.986816 0.341026 2.777605 20 1 0 -4.404033 1.361913 2.491674 21 6 0 -1.183664 -0.893395 -1.539610 22 1 0 -0.236285 -1.259808 -1.102754 23 1 0 -1.197777 -0.839324 -2.627480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544097 0.000000 3 C 2.531890 1.574418 0.000000 4 C 2.609681 2.552635 1.543629 0.000000 5 H 3.418037 2.248986 1.109001 2.226297 0.000000 6 H 2.215366 1.101244 2.232271 3.255616 2.426652 7 H 3.714618 3.518664 2.185167 1.105788 2.505597 8 H 1.103871 2.195885 3.500288 3.710666 4.338576 9 O 2.427695 1.446306 2.396245 3.559402 3.061145 10 O 3.314564 2.366608 1.454757 2.470771 2.070437 11 C 1.520331 2.513814 2.807046 2.399746 3.886137 12 H 2.241304 3.309317 3.772185 3.439759 4.870571 13 C 2.417806 2.942273 2.457989 1.517620 3.452707 14 H 3.452799 3.983092 3.316993 2.247126 4.233470 15 C 1.556058 2.484810 2.997583 2.537240 3.606897 16 H 2.182515 3.451312 3.925608 3.164253 4.616842 17 H 2.216441 2.826138 3.560941 3.389305 3.931692 18 C 2.531862 2.841431 2.473454 1.553523 2.863895 19 H 3.182075 3.061932 2.634834 2.190518 2.581221 20 H 3.368032 3.908011 3.447315 2.198706 3.807797 21 C 3.497315 2.317779 2.297215 3.619177 2.750838 22 H 4.178601 2.754624 2.676558 4.172204 2.681706 23 H 4.145884 3.217044 3.228425 4.358696 3.767088 6 7 8 9 10 6 H 0.000000 7 H 4.149887 0.000000 8 H 2.623952 4.814251 0.000000 9 O 2.096111 4.420018 2.654465 0.000000 10 O 3.193396 2.827820 4.119171 2.278962 0.000000 11 C 3.484637 3.346717 2.166800 2.975616 3.133968 12 H 4.269133 4.314575 2.414300 3.411470 3.833807 13 C 3.908948 2.188558 3.343375 3.566504 2.775690 14 H 4.966032 2.461453 4.302171 4.465242 3.362192 15 C 2.719274 3.517478 2.238546 3.765712 4.190240 16 H 3.772747 4.056963 2.600468 4.589720 4.995395 17 H 2.616013 4.312897 2.571130 4.132156 4.850283 18 C 3.144498 2.228331 3.521452 4.191373 3.771873 19 H 3.018181 2.621756 4.106454 4.471016 4.058099 20 H 4.230240 2.519176 4.288001 5.216308 4.634967 21 C 2.958306 4.171984 3.975172 1.446483 1.438872 22 H 3.016224 4.624186 4.644234 2.088745 2.098877 23 H 3.936344 4.857349 4.491378 2.068640 2.066822 11 12 13 14 15 11 C 0.000000 12 H 1.079290 0.000000 13 C 1.341176 2.166278 0.000000 14 H 2.167372 2.638020 1.077906 0.000000 15 C 2.441605 3.278884 2.807514 3.751261 0.000000 16 H 2.618858 3.220866 3.046506 3.796908 1.108154 17 H 3.428112 4.196176 3.868712 4.835714 1.100011 18 C 2.899761 3.928635 2.496653 3.281405 1.546987 19 H 3.837250 4.887826 3.449237 4.239703 2.183841 20 H 3.449871 4.378350 2.880748 3.379173 2.189710 21 C 3.653095 4.149133 3.782273 4.484657 4.667629 22 H 4.582050 5.165030 4.643743 5.380434 5.178360 23 H 4.024424 4.274633 4.210558 4.745035 5.459866 16 17 18 19 20 16 H 0.000000 17 H 1.767842 0.000000 18 C 2.175189 2.199646 0.000000 19 H 2.977019 2.337007 1.105550 0.000000 20 H 2.307082 2.819979 1.102795 1.769879 0.000000 21 C 5.530561 5.136121 4.642878 4.838750 5.631024 22 H 6.150355 5.468330 5.062635 5.018494 6.096183 23 H 6.212857 6.008753 5.501441 5.814537 6.428939 21 22 23 21 C 0.000000 22 H 1.105725 0.000000 23 H 1.089304 1.850962 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 -0.671844 1.273901 0.277498 2 6 0 0.481679 0.820785 -0.643537 3 6 0 0.472167 -0.751652 -0.721922 4 6 0 -0.839738 -1.299730 -0.120835 5 1 0 0.674350 -1.130949 -1.744242 6 1 0 0.433186 1.281548 -1.642579 7 1 0 -0.884094 -2.397528 -0.245893 8 1 0 -0.574530 2.342815 0.535343 9 8 0 1.736285 1.153878 -0.005718 10 8 0 1.614488 -1.119351 0.100403 11 6 0 -0.700386 0.427023 1.539794 12 1 0 -0.578773 0.925086 2.489536 13 6 0 -0.858269 -0.889795 1.340254 14 1 0 -1.044619 -1.640679 2.090805 15 6 0 -1.994394 0.932720 -0.468004 16 1 0 -2.848138 1.122609 0.212488 17 1 0 -2.149334 1.575908 -1.346825 18 6 0 -1.990196 -0.563508 -0.861008 19 1 0 -1.855173 -0.661623 -1.953887 20 1 0 -2.962836 -1.025131 -0.622191 21 6 0 2.552287 -0.039391 -0.056354 22 1 0 3.047684 -0.097838 -1.043164 23 1 0 3.228258 -0.032557 0.797812 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0740482 1.1380518 1.0303737 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 387.0867174560 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder\Endo_Product_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999671 0.019056 -0.016212 -0.005599 Ang= 2.94 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) = -0.104020291069 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9972 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 -0.003661518 0.002565146 -0.000721217 2 6 -0.002854394 0.008909305 0.001408542 3 6 0.003655336 -0.006676691 0.002034867 4 6 -0.000087175 0.001728938 -0.005016193 5 1 -0.002142441 0.000936739 -0.000182405 6 1 0.000836493 -0.004066487 -0.003428976 7 1 -0.001180440 0.001058180 0.001670100 8 1 -0.000150676 -0.002753047 0.002575922 9 8 0.005493100 -0.002826874 0.002794901 10 8 0.006325031 0.000812545 0.002337278 11 6 0.000943691 -0.000383352 -0.002909626 12 1 -0.001395981 0.001451991 0.001531287 13 6 -0.004039396 -0.000270529 0.004666379 14 1 0.003202107 -0.001199880 -0.003366271 15 6 -0.001781067 0.000540713 -0.000106163 16 1 0.000107223 -0.002152134 0.000266688 17 1 0.000943725 -0.000602243 -0.000947560 18 6 0.001562118 -0.001337460 0.000890450 19 1 -0.000524357 0.001673387 0.000519803 20 1 0.000463459 0.000609854 -0.001129496 21 6 -0.001681930 -0.000393434 0.000946148 22 1 -0.001582672 0.000922736 -0.001626819 23 1 -0.002450237 0.001452599 -0.002207637 ------------------------------------------------------------------- Cartesian Forces: Max 0.008909305 RMS 0.002601364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002783522 RMS 0.001044905 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.24D-02 DEPred=-1.26D-02 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 7.28D-01 DXNew= 2.4000D+00 2.1855D+00 Trust test= 9.89D-01 RLast= 7.28D-01 DXMaxT set to 2.19D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00381 0.00567 0.00607 0.00775 0.01195 Eigenvalues --- 0.01682 0.01914 0.02501 0.03223 0.03635 Eigenvalues --- 0.04230 0.04351 0.04462 0.04832 0.04954 Eigenvalues --- 0.05078 0.05149 0.05708 0.06515 0.07128 Eigenvalues --- 0.07505 0.07777 0.07891 0.07951 0.08466 Eigenvalues --- 0.08716 0.09103 0.09520 0.10065 0.10650 Eigenvalues --- 0.11045 0.11808 0.12260 0.15745 0.16017 Eigenvalues --- 0.16622 0.18215 0.20120 0.20720 0.21168 Eigenvalues --- 0.23293 0.25495 0.26151 0.27221 0.28188 Eigenvalues --- 0.29229 0.30237 0.30900 0.31421 0.31444 Eigenvalues --- 0.31474 0.31556 0.33116 0.36599 0.37183 Eigenvalues --- 0.37219 0.37230 0.37230 0.37230 0.37258 Eigenvalues --- 0.37821 0.51130 0.65057 RFO step: Lambda=-4.14839247D-03 EMin= 3.81464170D-03 Quartic linear search produced a step of 0.52585. Iteration 1 RMS(Cart)= 0.07050706 RMS(Int)= 0.00394630 Iteration 2 RMS(Cart)= 0.00479790 RMS(Int)= 0.00101040 Iteration 3 RMS(Cart)= 0.00001444 RMS(Int)= 0.00101032 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00101032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91792 0.00247 -0.00261 0.01276 0.00974 2.92766 R2 2.08601 0.00167 0.00345 0.00582 0.00927 2.09528 R3 2.87301 0.00104 -0.01299 0.01209 -0.00115 2.87186 R4 2.94052 -0.00109 0.00145 -0.00438 -0.00287 2.93766 R5 2.97522 -0.00158 -0.00613 -0.00819 -0.01539 2.95983 R6 2.08105 0.00044 -0.00520 0.00436 -0.00084 2.08021 R7 2.73312 0.00046 -0.00279 -0.00187 -0.00434 2.72878 R8 2.91704 0.00265 -0.00006 0.01304 0.01289 2.92993 R9 2.09571 -0.00182 -0.01004 -0.00334 -0.01338 2.08232 R10 2.74909 0.00013 -0.01478 0.00889 -0.00634 2.74276 R11 2.08964 0.00070 0.00386 0.00135 0.00521 2.09485 R12 2.86789 0.00006 -0.00353 0.00611 0.00314 2.87103 R13 2.93573 0.00035 0.00001 0.00148 0.00177 2.93750 R14 2.73346 -0.00059 0.00035 -0.00208 -0.00129 2.73217 R15 2.71907 -0.00102 -0.01785 0.00155 -0.01634 2.70274 R16 2.03956 -0.00061 -0.00255 0.00044 -0.00211 2.03745 R17 2.53445 -0.00031 -0.03485 0.02595 -0.00854 2.52592 R18 2.03695 -0.00056 -0.00351 0.00123 -0.00228 2.03467 R19 2.09411 -0.00060 0.00096 -0.00248 -0.00152 2.09259 R20 2.07872 -0.00008 -0.00137 0.00026 -0.00111 2.07761 R21 2.92338 0.00206 -0.01791 0.02095 0.00340 2.92679 R22 2.08919 -0.00041 0.00153 -0.00233 -0.00080 2.08839 R23 2.08398 -0.00033 -0.00064 -0.00084 -0.00148 2.08250 R24 2.08952 -0.00230 0.00090 -0.00921 -0.00830 2.08121 R25 2.05849 0.00231 0.00049 0.00766 0.00815 2.06664 A1 1.93652 0.00009 -0.00341 -0.00576 -0.00858 1.92794 A2 1.92390 -0.00071 -0.00798 -0.00406 -0.01284 1.91106 A3 1.85963 -0.00015 0.01664 -0.01670 -0.00066 1.85897 A4 1.92529 0.00094 0.00726 0.02194 0.02954 1.95483 A5 1.98139 -0.00090 -0.02027 -0.00465 -0.02478 1.95661 A6 1.83350 0.00070 0.00824 0.00861 0.01691 1.85041 A7 1.89469 0.00144 -0.00209 0.02192 0.01755 1.91225 A8 1.96650 -0.00043 -0.00258 -0.00323 -0.00562 1.96087 A9 1.89378 0.00043 -0.01057 0.01224 0.00317 1.89696 A10 1.95244 0.00037 0.01007 0.01023 0.02078 1.97322 A11 1.83093 -0.00067 0.01036 -0.00343 0.00621 1.83714 A12 1.91974 -0.00113 -0.00457 -0.03708 -0.04223 1.87752 A13 1.91810 -0.00095 -0.00124 -0.00316 -0.00653 1.91157 A14 1.96750 0.00061 0.01201 0.00005 0.01242 1.97992 A15 1.79215 0.00102 -0.00119 0.01692 0.01345 1.80560 A16 1.97411 0.00071 0.01117 0.00081 0.01236 1.98647 A17 1.93638 -0.00126 -0.03900 0.00038 -0.03692 1.89946 A18 1.86657 -0.00013 0.01702 -0.01380 0.00334 1.86992 A19 1.92042 0.00042 0.00510 0.00869 0.01426 1.93468 A20 1.86436 0.00056 -0.00877 0.01957 0.01083 1.87519 A21 1.85000 -0.00041 0.00387 -0.00772 -0.00494 1.84506 A22 1.95687 0.00032 0.00522 -0.00143 0.00339 1.96027 A23 1.96806 -0.00055 -0.01951 -0.00240 -0.02139 1.94666 A24 1.89827 -0.00033 0.01442 -0.01590 -0.00133 1.89694 A25 1.85868 0.00088 0.00765 0.01284 0.01599 1.87467 A26 1.83433 0.00001 0.03180 0.00575 0.03268 1.86701 A27 2.06173 0.00121 0.00014 0.00891 0.00927 2.07100 A28 2.01042 -0.00049 -0.00092 -0.00372 -0.00509 2.00533 A29 2.21090 -0.00072 0.00086 -0.00518 -0.00411 2.20679 A30 1.98998 0.00084 0.00639 0.00607 0.00972 1.99970 A31 2.07637 0.00015 -0.00464 0.00409 -0.00370 2.07267 A32 2.21519 -0.00093 0.00281 -0.00594 -0.00627 2.20892 A33 1.89973 -0.00080 0.00782 -0.01365 -0.00524 1.89449 A34 1.95441 -0.00005 -0.00214 -0.01006 -0.01189 1.94252 A35 1.90866 -0.00052 0.00075 0.00379 0.00278 1.91144 A36 1.85656 -0.00024 -0.00588 -0.00004 -0.00630 1.85026 A37 1.90057 0.00128 -0.00566 0.02484 0.01954 1.92010 A38 1.94222 0.00036 0.00492 -0.00419 0.00142 1.94364 A39 1.91700 0.00035 -0.00472 0.00957 0.00343 1.92043 A40 1.91610 -0.00073 0.00944 -0.01245 -0.00245 1.91365 A41 1.93007 -0.00041 0.00298 -0.01205 -0.00888 1.92119 A42 1.91484 0.00078 -0.00289 0.01419 0.01137 1.92622 A43 1.92565 0.00019 0.00219 0.00297 0.00598 1.93163 A44 1.85943 -0.00020 -0.00695 -0.00254 -0.00982 1.84961 A45 1.82108 0.00060 0.01401 0.01292 0.02281 1.84390 A46 1.90455 -0.00033 -0.01788 0.01234 -0.00526 1.89929 A47 1.89383 0.00011 -0.01950 -0.00065 -0.01907 1.87476 A48 1.92790 -0.00076 0.02481 -0.02113 0.00493 1.93283 A49 1.90047 -0.00062 -0.01227 -0.00525 -0.01681 1.88366 A50 2.00657 0.00097 0.01126 0.00315 0.01397 2.02054 D1 2.92944 0.00132 0.04712 0.04063 0.08796 3.01740 D2 -1.18129 0.00255 0.05675 0.06771 0.12420 -1.05709 D3 0.94877 0.00114 0.04147 0.02720 0.06980 1.01857 D4 0.79144 0.00055 0.04578 0.01951 0.06521 0.85665 D5 2.96390 0.00179 0.05542 0.04659 0.10145 3.06534 D6 -1.18922 0.00038 0.04013 0.00608 0.04705 -1.14217 D7 -1.18895 0.00016 0.03112 0.02026 0.05202 -1.13693 D8 0.98351 0.00139 0.04075 0.04734 0.08826 1.07176 D9 3.11357 -0.00002 0.02546 0.00683 0.03386 -3.13576 D10 2.09350 0.00079 0.00915 0.02273 0.03266 2.12616 D11 -1.03140 0.00067 0.00504 0.02185 0.02790 -1.00350 D12 -0.05109 0.00052 0.01390 0.01789 0.03238 -0.01871 D13 3.10719 0.00040 0.00979 0.01702 0.02762 3.13481 D14 -2.19264 0.00065 0.02918 0.00599 0.03471 -2.15793 D15 0.96564 0.00053 0.02507 0.00511 0.02996 0.99559 D16 3.01660 0.00082 0.01158 0.05322 0.06422 3.08082 D17 -1.21895 -0.00001 0.00803 0.03860 0.04641 -1.17254 D18 0.94219 0.00004 0.01339 0.02899 0.04202 0.98420 D19 -1.12979 0.00025 0.00660 0.03128 0.03802 -1.09177 D20 0.91784 -0.00057 0.00305 0.01666 0.02021 0.93805 D21 3.07898 -0.00053 0.00842 0.00705 0.01582 3.09480 D22 0.97514 0.00136 0.00967 0.06135 0.07118 1.04632 D23 3.02277 0.00053 0.00612 0.04674 0.05337 3.07614 D24 -1.09927 0.00058 0.01148 0.03713 0.04897 -1.05030 D25 0.21271 -0.00139 -0.05146 -0.04336 -0.09453 0.11818 D26 2.43222 -0.00073 -0.02885 -0.04477 -0.07357 2.35866 D27 -1.84870 -0.00004 -0.00470 -0.05135 -0.05614 -1.90484 D28 -1.96807 -0.00213 -0.05357 -0.06215 -0.11543 -2.08350 D29 0.25145 -0.00148 -0.03096 -0.06357 -0.09447 0.15698 D30 2.25371 -0.00078 -0.00681 -0.07015 -0.07704 2.17667 D31 2.23446 -0.00056 -0.05933 -0.02096 -0.07937 2.15509 D32 -1.82921 0.00009 -0.03672 -0.02238 -0.05841 -1.88762 D33 0.17305 0.00078 -0.01257 -0.02896 -0.04098 0.13207 D34 2.28310 -0.00052 -0.03240 0.02672 -0.00797 2.27513 D35 0.26072 -0.00204 -0.03049 -0.00236 -0.03290 0.22782 D36 -1.84175 -0.00150 -0.04596 0.00688 -0.03903 -1.88077 D37 3.06486 0.00026 0.01973 0.02539 0.04515 3.11001 D38 -1.09018 0.00124 0.02367 0.04082 0.06482 -1.02536 D39 0.93201 0.00094 0.03798 0.02807 0.06596 0.99797 D40 0.84904 -0.00033 -0.00342 0.02725 0.02413 0.87317 D41 2.97719 0.00064 0.00052 0.04268 0.04380 3.02098 D42 -1.28380 0.00034 0.01483 0.02993 0.04494 -1.23887 D43 -1.24844 0.00025 -0.00556 0.04420 0.03774 -1.21070 D44 0.87970 0.00123 -0.00162 0.05963 0.05741 0.93711 D45 2.90190 0.00092 0.01270 0.04688 0.05855 2.96045 D46 -0.54529 0.00071 0.04383 0.05155 0.09621 -0.44907 D47 -2.59375 0.00183 0.06511 0.04579 0.11308 -2.48066 D48 1.52912 0.00183 0.06364 0.05373 0.11828 1.64740 D49 0.95013 0.00021 0.03777 -0.00424 0.03275 0.98289 D50 -2.24876 0.00127 0.08326 0.06915 0.15179 -2.09697 D51 3.05514 0.00127 0.04148 0.01836 0.05973 3.11488 D52 -0.14375 0.00233 0.08697 0.09174 0.17877 0.03502 D53 -1.03956 0.00055 0.03065 0.00248 0.03365 -1.00591 D54 2.04473 0.00161 0.07614 0.07587 0.15268 2.19742 D55 -1.19045 -0.00022 0.00327 0.02822 0.03219 -1.15826 D56 0.91649 0.00051 0.00274 0.04394 0.04692 0.96341 D57 2.96329 -0.00042 0.00168 0.02605 0.02828 2.99157 D58 2.99056 -0.00015 0.00580 0.02398 0.03013 3.02069 D59 -1.18568 0.00058 0.00527 0.03970 0.04485 -1.14083 D60 0.86112 -0.00035 0.00422 0.02181 0.02621 0.88733 D61 0.80862 0.00007 0.00171 0.03947 0.04159 0.85021 D62 2.91557 0.00080 0.00118 0.05519 0.05631 2.97188 D63 -1.32082 -0.00013 0.00013 0.03730 0.03767 -1.28315 D64 -0.61172 0.00243 0.06419 0.03251 0.09606 -0.51566 D65 1.44895 0.00171 0.09222 0.02070 0.11147 1.56042 D66 -2.63584 0.00278 0.07984 0.03240 0.11280 -2.52304 D67 0.73131 -0.00233 -0.06355 -0.05896 -0.12268 0.60863 D68 -1.31329 -0.00191 -0.06134 -0.07039 -0.13176 -1.44505 D69 2.75079 -0.00217 -0.08427 -0.05556 -0.14090 2.60989 D70 0.10120 -0.00021 -0.04473 -0.01395 -0.05844 0.04276 D71 -2.97768 -0.00141 -0.09383 -0.09471 -0.18854 3.11696 D72 -3.02204 -0.00036 -0.04924 -0.01508 -0.06377 -3.08582 D73 0.18226 -0.00157 -0.09834 -0.09584 -0.19388 -0.01161 D74 0.21920 -0.00081 -0.02249 -0.05482 -0.07696 0.14224 D75 -1.88850 -0.00063 -0.02936 -0.05445 -0.08342 -1.97192 D76 2.35128 -0.00097 -0.02043 -0.06162 -0.08187 2.26941 D77 -1.85469 -0.00030 -0.02907 -0.05516 -0.08396 -1.93865 D78 2.32079 -0.00012 -0.03594 -0.05479 -0.09042 2.23037 D79 0.27738 -0.00046 -0.02701 -0.06195 -0.08887 0.18851 D80 2.38750 -0.00100 -0.02131 -0.06786 -0.08917 2.29833 D81 0.27980 -0.00082 -0.02818 -0.06749 -0.09563 0.18417 D82 -1.76361 -0.00116 -0.01926 -0.07465 -0.09408 -1.85769 Item Value Threshold Converged? Maximum Force 0.002784 0.000450 NO RMS Force 0.001045 0.000300 NO Maximum Displacement 0.321377 0.001800 NO RMS Displacement 0.070637 0.001200 NO Predicted change in Energy=-4.212370D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.205551 -1.122099 0.238967 2 6 0 -2.665732 -1.288769 0.202121 3 6 0 -1.982220 0.105408 0.407797 4 6 0 -3.060395 1.165580 0.750534 5 1 0 -1.140831 0.080456 1.118898 6 1 0 -2.310224 -2.052014 0.911226 7 1 0 -2.596282 2.155679 0.932689 8 1 0 -4.705092 -2.074328 -0.031412 9 8 0 -2.277591 -1.710523 -1.123260 10 8 0 -1.428431 0.406146 -0.899663 11 6 0 -4.614601 0.016584 -0.680619 12 1 0 -5.302899 -0.189709 -1.484448 13 6 0 -4.051279 1.195986 -0.400743 14 1 0 -4.190409 2.117350 -0.940200 15 6 0 -4.565679 -0.660950 1.679192 16 1 0 -5.655473 -0.470158 1.725776 17 1 0 -4.364864 -1.453510 2.414210 18 6 0 -3.785944 0.633596 2.018176 19 1 0 -3.046009 0.439180 2.815674 20 1 0 -4.465658 1.404204 2.416404 21 6 0 -1.203368 -0.844759 -1.555509 22 1 0 -0.244083 -1.283858 -1.239447 23 1 0 -1.322665 -0.687135 -2.631112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549251 0.000000 3 C 2.545285 1.566276 0.000000 4 C 2.608939 2.545652 1.550450 0.000000 5 H 3.407774 2.245123 1.101917 2.235601 0.000000 6 H 2.215612 1.100799 2.239530 3.307792 2.440908 7 H 3.716831 3.521758 2.203678 1.108548 2.541567 8 H 1.108776 2.197869 3.515421 3.716648 4.320909 9 O 2.432886 1.444011 2.393530 3.520775 3.086600 10 O 3.368145 2.370143 1.451404 2.441965 2.064794 11 C 1.519723 2.506245 2.849906 2.404984 3.912724 12 H 2.245814 3.317694 3.833352 3.443948 4.916625 13 C 2.409679 2.908126 2.474692 1.519281 3.467625 14 H 3.447418 3.902715 3.277362 2.245301 4.205799 15 C 1.554542 2.487105 2.979599 2.542537 3.548689 16 H 2.176672 3.454011 3.944760 3.218877 4.588405 17 H 2.206104 2.794195 3.483233 3.365872 3.798062 18 C 2.534585 2.872005 2.475020 1.554459 2.848032 19 H 3.228243 3.156117 2.653474 2.189216 2.576322 20 H 3.345309 3.923631 3.448019 2.192448 3.806613 21 C 3.508584 2.329145 2.316030 3.578805 2.830615 22 H 4.231441 2.818249 2.768499 4.229821 2.868326 23 H 4.091158 3.192648 3.209065 4.229396 3.832079 6 7 8 9 10 6 H 0.000000 7 H 4.217460 0.000000 8 H 2.573802 4.823851 0.000000 9 O 2.063205 4.390446 2.686493 0.000000 10 O 3.177959 2.789670 4.200371 2.291584 0.000000 11 C 3.481841 3.354415 2.191249 2.939463 3.217362 12 H 4.261870 4.320784 2.453666 3.405263 3.963397 13 C 3.911782 2.194554 3.355419 3.480775 2.784259 14 H 4.934213 2.459761 4.319833 4.283106 3.249367 15 C 2.758968 3.516986 2.223340 3.767053 4.198989 16 H 3.788990 4.108851 2.562088 4.589727 5.052595 17 H 2.615093 4.283578 2.546023 4.115393 4.802365 18 C 3.258157 2.215923 3.518309 4.199838 3.758108 19 H 3.220923 2.587326 4.144415 4.552680 4.052329 20 H 4.342452 2.502137 4.260201 5.197921 4.606209 21 C 2.960975 4.139320 4.012080 1.445802 1.430227 22 H 3.079674 4.699088 4.688794 2.081033 2.091470 23 H 3.922541 4.733326 4.485929 2.057383 2.050455 11 12 13 14 15 11 C 0.000000 12 H 1.078171 0.000000 13 C 1.336657 2.158963 0.000000 14 H 2.158827 2.618465 1.076699 0.000000 15 C 2.455637 3.282405 2.835304 3.836794 0.000000 16 H 2.666658 3.241681 3.141904 3.993624 1.107349 17 H 3.435332 4.204359 3.878418 4.902401 1.099422 18 C 2.889786 3.904786 2.497569 3.334231 1.548788 19 H 3.855273 4.896948 3.453789 4.269952 2.193461 20 H 3.396942 4.296297 2.855062 3.442546 2.195072 21 C 3.625446 4.152144 3.689000 4.251483 4.669284 22 H 4.594003 5.181583 4.620367 5.218357 5.251919 23 H 3.890564 4.171874 3.995751 4.352962 5.394121 16 17 18 19 20 16 H 0.000000 17 H 1.762553 0.000000 18 C 2.190641 2.201819 0.000000 19 H 2.970535 2.341544 1.105126 0.000000 20 H 2.325050 2.859492 1.102013 1.762410 0.000000 21 C 5.543320 5.111194 4.650425 4.914373 5.610388 22 H 6.223969 5.509884 5.180107 5.221460 6.197790 23 H 6.148396 5.941177 5.424753 5.822883 6.303135 21 22 23 21 C 0.000000 22 H 1.101331 0.000000 23 H 1.093617 1.859072 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 -0.709721 1.287131 0.207479 2 6 0 0.463216 0.803703 -0.681731 3 6 0 0.466125 -0.761458 -0.740753 4 6 0 -0.800615 -1.309014 -0.034037 5 1 0 0.617103 -1.161537 -1.756314 6 1 0 0.454417 1.272671 -1.677597 7 1 0 -0.837203 -2.415476 -0.091323 8 1 0 -0.651165 2.383216 0.364176 9 8 0 1.707120 1.162232 -0.041946 10 8 0 1.633385 -1.126673 0.040719 11 6 0 -0.698889 0.522805 1.520966 12 1 0 -0.620928 1.078195 2.441790 13 6 0 -0.775637 -0.806095 1.399372 14 1 0 -0.761381 -1.525340 2.200474 15 6 0 -2.017833 0.869417 -0.521190 16 1 0 -2.879794 1.143572 0.117624 17 1 0 -2.147101 1.426285 -1.460294 18 6 0 -2.006630 -0.659408 -0.768805 19 1 0 -1.941282 -0.873227 -1.851078 20 1 0 -2.949125 -1.116015 -0.425807 21 6 0 2.538190 -0.020610 -0.018473 22 1 0 3.135005 -0.053945 -0.943476 23 1 0 3.108180 -0.001703 0.914668 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0647839 1.1425275 1.0325323 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 387.0690025584 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder\Endo_Product_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999628 0.025493 -0.005343 -0.008061 Ang= 3.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108547343346 A.U. after 13 cycles NFock= 12 Conv=0.63D-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 -0.002904193 0.000907240 0.000168141 2 6 -0.003110945 0.003625451 0.001767118 3 6 -0.002816635 -0.001911448 -0.001220993 4 6 -0.000282284 0.000633065 -0.000941778 5 1 -0.000263828 0.001021188 0.001347351 6 1 0.000646509 -0.002287963 -0.000118063 7 1 -0.000507923 -0.000751094 -0.000403684 8 1 0.000484513 0.000664996 0.000466705 9 8 0.003899731 -0.001479211 0.000019017 10 8 0.005233911 0.003597462 0.002220301 11 6 -0.001290654 -0.006317335 -0.000983822 12 1 -0.000489371 0.000189673 0.000285381 13 6 0.005579777 0.003142386 0.001803469 14 1 -0.000909960 0.000813134 0.000279434 15 6 -0.000661673 0.001837694 -0.000372730 16 1 0.000664363 -0.000214385 0.000623631 17 1 0.001159129 -0.000459114 0.000188134 18 6 0.000569379 -0.001953686 0.000243128 19 1 -0.000760570 0.000330281 0.000172326 20 1 -0.000699476 0.000339457 -0.000957646 21 6 -0.002976935 -0.003442709 -0.002363070 22 1 -0.000222629 0.000796866 -0.000523774 23 1 -0.000340237 0.000918054 -0.001698578 ------------------------------------------------------------------- Cartesian Forces: Max 0.006317335 RMS 0.001924289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004753732 RMS 0.000793370 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -4.53D-03 DEPred=-4.21D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 7.40D-01 DXNew= 3.6755D+00 2.2215D+00 Trust test= 1.07D+00 RLast= 7.40D-01 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00331 0.00565 0.00658 0.00860 0.01075 Eigenvalues --- 0.01322 0.01912 0.02487 0.03192 0.03595 Eigenvalues --- 0.04180 0.04400 0.04589 0.04759 0.04922 Eigenvalues --- 0.04993 0.05123 0.05654 0.06673 0.07124 Eigenvalues --- 0.07574 0.07822 0.07857 0.08096 0.08427 Eigenvalues --- 0.08714 0.09060 0.09601 0.10059 0.10760 Eigenvalues --- 0.11143 0.11930 0.12305 0.15814 0.16004 Eigenvalues --- 0.16468 0.18180 0.20308 0.20828 0.21237 Eigenvalues --- 0.23532 0.25833 0.26305 0.27362 0.28164 Eigenvalues --- 0.29298 0.30282 0.31117 0.31408 0.31444 Eigenvalues --- 0.31505 0.32086 0.33380 0.36654 0.37150 Eigenvalues --- 0.37227 0.37230 0.37230 0.37235 0.37256 Eigenvalues --- 0.37816 0.51235 0.65400 RFO step: Lambda=-2.09286001D-03 EMin= 3.30724368D-03 Quartic linear search produced a step of 0.42876. Iteration 1 RMS(Cart)= 0.05941453 RMS(Int)= 0.00290143 Iteration 2 RMS(Cart)= 0.00377785 RMS(Int)= 0.00096693 Iteration 3 RMS(Cart)= 0.00001105 RMS(Int)= 0.00096690 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92766 0.00055 0.00418 -0.00050 0.00354 2.93120 R2 2.09528 -0.00090 0.00397 -0.00277 0.00120 2.09648 R3 2.87186 -0.00193 -0.00049 -0.00999 -0.01080 2.86107 R4 2.93766 -0.00010 -0.00123 0.00351 0.00244 2.94010 R5 2.95983 0.00019 -0.00660 -0.00935 -0.01741 2.94243 R6 2.08021 0.00172 -0.00036 0.00601 0.00564 2.08585 R7 2.72878 0.00256 -0.00186 0.00814 0.00674 2.73552 R8 2.92993 -0.00059 0.00553 -0.00455 0.00061 2.93054 R9 2.08232 0.00064 -0.00574 0.00045 -0.00529 2.07704 R10 2.74276 0.00192 -0.00272 0.00305 -0.00048 2.74227 R11 2.09485 -0.00095 0.00224 -0.00246 -0.00023 2.09462 R12 2.87103 -0.00228 0.00135 -0.00943 -0.00767 2.86336 R13 2.93750 0.00021 0.00076 0.00354 0.00458 2.94208 R14 2.73217 -0.00013 -0.00055 -0.00666 -0.00621 2.72595 R15 2.70274 0.00305 -0.00700 0.01205 0.00518 2.70791 R16 2.03745 0.00006 -0.00091 -0.00055 -0.00146 2.03599 R17 2.52592 0.00475 -0.00366 0.00615 0.00261 2.52852 R18 2.03467 0.00067 -0.00098 0.00160 0.00063 2.03529 R19 2.09259 -0.00066 -0.00065 -0.00347 -0.00412 2.08847 R20 2.07761 0.00067 -0.00048 0.00066 0.00019 2.07779 R21 2.92679 -0.00115 0.00146 -0.01484 -0.01277 2.91401 R22 2.08839 -0.00044 -0.00034 -0.00266 -0.00300 2.08539 R23 2.08250 0.00032 -0.00063 -0.00025 -0.00088 2.08162 R24 2.08121 -0.00066 -0.00356 -0.00331 -0.00687 2.07434 R25 2.06664 0.00184 0.00349 0.00430 0.00779 2.07443 A1 1.92794 0.00029 -0.00368 -0.00201 -0.00531 1.92263 A2 1.91106 -0.00042 -0.00550 -0.00908 -0.01449 1.89658 A3 1.85897 -0.00041 -0.00028 -0.00183 -0.00303 1.85594 A4 1.95483 -0.00018 0.01266 -0.00001 0.01262 1.96744 A5 1.95661 0.00014 -0.01062 0.00117 -0.00906 1.94755 A6 1.85041 0.00056 0.00725 0.01188 0.01884 1.86925 A7 1.91225 0.00045 0.00753 0.00267 0.00833 1.92058 A8 1.96087 -0.00028 -0.00241 -0.00466 -0.00703 1.95384 A9 1.89696 0.00054 0.00136 0.00056 0.00370 1.90065 A10 1.97322 0.00002 0.00891 0.00541 0.01482 1.98803 A11 1.83714 -0.00051 0.00266 0.00260 0.00424 1.84139 A12 1.87752 -0.00022 -0.01810 -0.00645 -0.02468 1.85283 A13 1.91157 -0.00011 -0.00280 0.00246 -0.00167 1.90990 A14 1.97992 0.00003 0.00532 0.00206 0.00774 1.98766 A15 1.80560 0.00091 0.00577 0.01116 0.01520 1.82080 A16 1.98647 -0.00035 0.00530 -0.00930 -0.00360 1.98288 A17 1.89946 -0.00027 -0.01583 -0.00046 -0.01444 1.88502 A18 1.86992 -0.00011 0.00143 -0.00423 -0.00281 1.86711 A19 1.93468 0.00011 0.00611 0.00355 0.01030 1.94498 A20 1.87519 0.00008 0.00464 -0.00261 0.00204 1.87723 A21 1.84506 -0.00017 -0.00212 0.00448 0.00113 1.84619 A22 1.96027 -0.00017 0.00146 -0.00274 -0.00183 1.95843 A23 1.94666 0.00015 -0.00917 -0.00045 -0.00897 1.93769 A24 1.89694 -0.00001 -0.00057 -0.00196 -0.00235 1.89458 A25 1.87467 0.00105 0.00686 0.01206 0.01546 1.89014 A26 1.86701 -0.00029 0.01401 0.01799 0.02591 1.89292 A27 2.07100 0.00040 0.00397 0.00245 0.00652 2.07752 A28 2.00533 -0.00064 -0.00218 -0.00268 -0.00525 2.00008 A29 2.20679 0.00024 -0.00176 0.00043 -0.00123 2.20556 A30 1.99970 -0.00010 0.00417 0.00240 0.00479 2.00449 A31 2.07267 0.00011 -0.00159 0.00408 0.00018 2.07286 A32 2.20892 0.00004 -0.00269 0.00171 -0.00329 2.20563 A33 1.89449 0.00000 -0.00224 0.00562 0.00401 1.89851 A34 1.94252 0.00008 -0.00510 0.00004 -0.00459 1.93793 A35 1.91144 0.00012 0.00119 0.00358 0.00274 1.91418 A36 1.85026 0.00016 -0.00270 0.00328 0.00023 1.85049 A37 1.92010 -0.00003 0.00838 -0.00201 0.00684 1.92694 A38 1.94364 -0.00033 0.00061 -0.01021 -0.00892 1.93472 A39 1.92043 0.00070 0.00147 0.00352 0.00310 1.92353 A40 1.91365 -0.00016 -0.00105 0.00726 0.00685 1.92050 A41 1.92119 -0.00027 -0.00381 -0.00416 -0.00756 1.91363 A42 1.92622 -0.00025 0.00488 -0.00052 0.00461 1.93083 A43 1.93163 -0.00029 0.00256 -0.00889 -0.00553 1.92610 A44 1.84961 0.00025 -0.00421 0.00284 -0.00168 1.84794 A45 1.84390 0.00007 0.00978 0.00981 0.01619 1.86009 A46 1.89929 -0.00018 -0.00225 0.00041 -0.00098 1.89831 A47 1.87476 0.00116 -0.00818 -0.00162 -0.00909 1.86567 A48 1.93283 -0.00105 0.00211 -0.00914 -0.00611 1.92672 A49 1.88366 0.00008 -0.00721 0.00260 -0.00396 1.87970 A50 2.02054 0.00000 0.00599 -0.00077 0.00515 2.02569 D1 3.01740 0.00032 0.03772 0.02562 0.06357 3.08097 D2 -1.05709 0.00048 0.05325 0.03132 0.08431 -0.97278 D3 1.01857 0.00040 0.02993 0.02080 0.05194 1.07051 D4 0.85665 0.00064 0.02796 0.03322 0.06106 0.91771 D5 3.06534 0.00081 0.04350 0.03892 0.08180 -3.13604 D6 -1.14217 0.00072 0.02017 0.02841 0.04943 -1.09274 D7 -1.13693 0.00041 0.02230 0.02472 0.04769 -1.08924 D8 1.07176 0.00057 0.03784 0.03042 0.06844 1.14020 D9 -3.13576 0.00048 0.01452 0.01990 0.03607 -3.09969 D10 2.12616 0.00045 0.01400 0.02835 0.04311 2.16927 D11 -1.00350 0.00011 0.01196 0.01118 0.02405 -0.97945 D12 -0.01871 0.00051 0.01388 0.03737 0.05166 0.03294 D13 3.13481 0.00016 0.01184 0.02021 0.03260 -3.11578 D14 -2.15793 0.00007 0.01488 0.02807 0.04229 -2.11564 D15 0.99559 -0.00027 0.01284 0.01090 0.02323 1.01882 D16 3.08082 -0.00021 0.02754 0.03401 0.06108 -3.14128 D17 -1.17254 0.00004 0.01990 0.04139 0.06116 -1.11139 D18 0.98420 -0.00025 0.01802 0.03094 0.04863 1.03283 D19 -1.09177 -0.00003 0.01630 0.03103 0.04741 -1.04436 D20 0.93805 0.00021 0.00867 0.03841 0.04749 0.98554 D21 3.09480 -0.00007 0.00678 0.02796 0.03496 3.12976 D22 1.04632 0.00020 0.03052 0.03961 0.07017 1.11648 D23 3.07614 0.00044 0.02288 0.04699 0.07025 -3.13680 D24 -1.05030 0.00016 0.02100 0.03654 0.05772 -0.99258 D25 0.11818 -0.00025 -0.04053 -0.04194 -0.08256 0.03562 D26 2.35866 -0.00079 -0.03154 -0.05080 -0.08265 2.27601 D27 -1.90484 -0.00036 -0.02407 -0.04819 -0.07298 -1.97782 D28 -2.08350 -0.00025 -0.04949 -0.04195 -0.09126 -2.17476 D29 0.15698 -0.00079 -0.04051 -0.05081 -0.09135 0.06563 D30 2.17667 -0.00036 -0.03303 -0.04820 -0.08168 2.09499 D31 2.15509 0.00032 -0.03403 -0.03861 -0.07182 2.08328 D32 -1.88762 -0.00022 -0.02504 -0.04747 -0.07190 -1.95952 D33 0.13207 0.00021 -0.01757 -0.04486 -0.06224 0.06984 D34 2.27513 -0.00043 -0.00342 0.00305 -0.00220 2.27294 D35 0.22782 -0.00094 -0.01411 -0.00168 -0.01595 0.21187 D36 -1.88077 -0.00058 -0.01673 -0.00609 -0.02291 -1.90369 D37 3.11001 -0.00020 0.01936 0.02660 0.04603 -3.12714 D38 -1.02536 -0.00029 0.02779 0.02371 0.05161 -0.97375 D39 0.99797 -0.00034 0.02828 0.02242 0.05041 1.04839 D40 0.87317 0.00013 0.01034 0.02916 0.03983 0.91300 D41 3.02098 0.00004 0.01878 0.02627 0.04541 3.06639 D42 -1.23887 -0.00002 0.01927 0.02498 0.04421 -1.19465 D43 -1.21070 0.00067 0.01618 0.04079 0.05552 -1.15518 D44 0.93711 0.00058 0.02462 0.03790 0.06110 0.99821 D45 2.96045 0.00053 0.02511 0.03661 0.05990 3.02035 D46 -0.44907 0.00109 0.04125 0.07743 0.11938 -0.32969 D47 -2.48066 0.00088 0.04848 0.06924 0.12014 -2.36052 D48 1.64740 0.00153 0.05071 0.08338 0.13457 1.78197 D49 0.98289 0.00047 0.01404 0.02033 0.03341 1.01630 D50 -2.09697 -0.00028 0.06508 -0.11332 -0.04895 -2.14592 D51 3.11488 0.00056 0.02561 0.02126 0.04656 -3.12175 D52 0.03502 -0.00019 0.07665 -0.11238 -0.03580 -0.00078 D53 -1.00591 0.00063 0.01443 0.01740 0.03222 -0.97369 D54 2.19742 -0.00012 0.06546 -0.11625 -0.05014 2.14727 D55 -1.15826 0.00018 0.01380 0.03359 0.04803 -1.11023 D56 0.96341 0.00021 0.02012 0.03990 0.06032 1.02373 D57 2.99157 0.00026 0.01212 0.04517 0.05788 3.04945 D58 3.02069 0.00006 0.01292 0.02674 0.03988 3.06057 D59 -1.14083 0.00009 0.01923 0.03306 0.05217 -1.08866 D60 0.88733 0.00014 0.01124 0.03832 0.04973 0.93706 D61 0.85021 0.00018 0.01783 0.03192 0.04985 0.90006 D62 2.97188 0.00022 0.02414 0.03824 0.06214 3.03402 D63 -1.28315 0.00026 0.01615 0.04350 0.05970 -1.22344 D64 -0.51566 0.00172 0.04119 0.05244 0.09326 -0.42239 D65 1.56042 0.00042 0.04780 0.04726 0.09446 1.65488 D66 -2.52304 0.00106 0.04836 0.04552 0.09430 -2.42874 D67 0.60863 -0.00199 -0.05260 -0.08376 -0.13618 0.47246 D68 -1.44505 -0.00127 -0.05649 -0.08517 -0.14114 -1.58620 D69 2.60989 -0.00059 -0.06041 -0.07967 -0.14060 2.46929 D70 0.04276 -0.00004 -0.02506 -0.03134 -0.05626 -0.01350 D71 3.11696 0.00078 -0.08084 0.11465 0.03359 -3.13263 D72 -3.08582 -0.00042 -0.02734 -0.05008 -0.07701 3.12036 D73 -0.01161 0.00040 -0.08313 0.09591 0.01283 0.00122 D74 0.14224 -0.00037 -0.03300 -0.05320 -0.08595 0.05630 D75 -1.97192 -0.00046 -0.03577 -0.06423 -0.09964 -2.07156 D76 2.26941 -0.00043 -0.03510 -0.06199 -0.09703 2.17238 D77 -1.93865 -0.00043 -0.03600 -0.06107 -0.09683 -2.03548 D78 2.23037 -0.00052 -0.03877 -0.07209 -0.11052 2.11985 D79 0.18851 -0.00050 -0.03810 -0.06985 -0.10791 0.08060 D80 2.29833 -0.00040 -0.03823 -0.05762 -0.09592 2.20241 D81 0.18417 -0.00049 -0.04100 -0.06864 -0.10961 0.07456 D82 -1.85769 -0.00047 -0.04034 -0.06640 -0.10699 -1.96469 Item Value Threshold Converged? Maximum Force 0.004754 0.000450 NO RMS Force 0.000793 0.000300 NO Maximum Displacement 0.244617 0.001800 NO RMS Displacement 0.059436 0.001200 NO Predicted change in Energy=-1.670864D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.210012 -1.124817 0.250388 2 6 0 -2.669551 -1.298553 0.197693 3 6 0 -1.969268 0.067291 0.459464 4 6 0 -3.041927 1.151607 0.739758 5 1 0 -1.178400 0.023094 1.221460 6 1 0 -2.323373 -2.112504 0.857986 7 1 0 -2.579132 2.143158 0.916558 8 1 0 -4.711515 -2.082874 0.002566 9 8 0 -2.286251 -1.678765 -1.145437 10 8 0 -1.325769 0.388225 -0.800990 11 6 0 -4.603034 -0.000115 -0.683855 12 1 0 -5.326066 -0.192807 -1.459020 13 6 0 -3.995508 1.166356 -0.437682 14 1 0 -4.139060 2.087584 -0.976873 15 6 0 -4.548667 -0.658549 1.695562 16 1 0 -5.642255 -0.522038 1.778220 17 1 0 -4.282630 -1.430569 2.431875 18 6 0 -3.817217 0.664618 1.998984 19 1 0 -3.121385 0.538769 2.846202 20 1 0 -4.537068 1.437264 2.312409 21 6 0 -1.212999 -0.814420 -1.571913 22 1 0 -0.256244 -1.311912 -1.366846 23 1 0 -1.407947 -0.557689 -2.621255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551123 0.000000 3 C 2.546717 1.557064 0.000000 4 C 2.604997 2.536884 1.550775 0.000000 5 H 3.383985 2.240174 1.099120 2.231213 0.000000 6 H 2.214523 1.103786 2.244041 3.344356 2.450276 7 H 3.712575 3.517146 2.211355 1.108427 2.559236 8 H 1.109412 2.196099 3.514525 3.713872 4.289954 9 O 2.440501 1.447577 2.392676 3.483678 3.118631 10 O 3.422506 2.376623 1.451149 2.429373 2.060423 11 C 1.514010 2.490265 2.872010 2.406282 3.919041 12 H 2.244169 3.320308 3.875090 3.443742 4.943149 13 C 2.401859 2.870129 2.473553 1.515223 3.463510 14 H 3.439581 3.873627 3.294335 2.242003 4.226145 15 C 1.555835 2.486824 2.950946 2.541750 3.471039 16 H 2.179204 3.455142 3.946804 3.262085 4.531352 17 H 2.204007 2.758808 3.389046 3.327196 3.635173 18 C 2.532579 2.901004 2.478274 1.556883 2.824793 19 H 3.269690 3.254919 2.691874 2.195220 2.584743 20 H 3.305020 3.929928 3.450193 2.188671 3.804037 21 C 3.521252 2.342528 2.340053 3.543171 2.916430 22 H 4.275831 2.876110 2.858681 4.273959 3.054822 23 H 4.052102 3.176003 3.193197 4.109500 3.893130 6 7 8 9 10 6 H 0.000000 7 H 4.263743 0.000000 8 H 2.536897 4.820973 0.000000 9 O 2.050174 4.352550 2.713507 0.000000 10 O 3.162445 2.756933 4.267939 2.305128 0.000000 11 C 3.469339 3.354269 2.195637 2.898000 3.302271 12 H 4.250873 4.318072 2.467034 3.398070 4.095482 13 C 3.902015 2.189572 3.356185 3.393699 2.804458 14 H 4.929926 2.453883 4.322004 4.200798 3.291408 15 C 2.787015 3.512190 2.218436 3.772353 4.208988 16 H 3.793599 4.150717 2.540754 4.598755 5.110083 17 H 2.604007 4.239058 2.551664 4.104180 4.743675 18 C 3.353484 2.211466 3.512004 4.209832 3.758133 19 H 3.408676 2.567417 4.181840 4.641991 4.068035 20 H 4.429069 2.506033 4.213927 5.170350 4.594146 21 C 2.970246 4.099521 4.040739 1.442513 1.432967 22 H 3.140676 4.748394 4.724310 2.074736 2.086754 23 H 3.919257 4.602431 4.485999 2.050918 2.053015 11 12 13 14 15 11 C 0.000000 12 H 1.077398 0.000000 13 C 1.338038 2.158898 0.000000 14 H 2.158615 2.615651 1.077030 0.000000 15 C 2.469436 3.282172 2.861292 3.853691 0.000000 16 H 2.722902 3.269265 3.236151 4.081698 1.105170 17 H 3.443346 4.214247 3.880827 4.900773 1.099522 18 C 2.873500 3.869056 2.494167 3.314233 1.542030 19 H 3.866132 4.891907 3.455698 4.248575 2.189674 20 H 3.323855 4.183698 2.815969 3.376493 2.184735 21 C 3.597787 4.161305 3.598932 4.163836 4.671977 22 H 4.591499 5.192685 4.581184 5.175414 5.313202 23 H 3.777960 4.103118 3.799447 4.142516 5.339401 16 17 18 19 20 16 H 0.000000 17 H 1.761043 0.000000 18 C 2.188071 2.189478 0.000000 19 H 2.936100 2.323455 1.103539 0.000000 20 H 2.312069 2.881575 1.101545 1.759655 0.000000 21 C 5.561221 5.082577 4.660559 4.999280 5.586365 22 H 6.286847 5.536799 5.283560 5.420684 6.278562 23 H 6.106227 5.878762 5.352124 5.833624 6.173514 21 22 23 21 C 0.000000 22 H 1.097693 0.000000 23 H 1.097740 1.862475 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 -0.740541 1.295479 0.138591 2 6 0 0.450075 0.784577 -0.714283 3 6 0 0.454787 -0.772165 -0.745608 4 6 0 -0.766307 -1.307752 0.046211 5 1 0 0.545261 -1.196689 -1.755390 6 1 0 0.472100 1.252143 -1.713903 7 1 0 -0.787307 -2.415920 0.057737 8 1 0 -0.709809 2.401895 0.214052 9 8 0 1.687763 1.162284 -0.065479 10 8 0 1.656483 -1.142206 -0.021157 11 6 0 -0.695133 0.615521 1.490561 12 1 0 -0.670332 1.222345 2.380469 13 6 0 -0.698875 -0.721625 1.441850 14 1 0 -0.678712 -1.391547 2.284934 15 6 0 -2.032829 0.806194 -0.576400 16 1 0 -2.910504 1.150198 0.000445 17 1 0 -2.128104 1.259830 -1.573437 18 6 0 -2.022091 -0.732810 -0.672351 19 1 0 -2.035533 -1.056682 -1.727209 20 1 0 -2.933483 -1.151519 -0.216885 21 6 0 2.529095 -0.006326 0.020279 22 1 0 3.209815 -0.015320 -0.840807 23 1 0 3.003557 0.014092 1.009978 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0647628 1.1450418 1.0331144 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 387.0929623503 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder\Endo_Product_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999683 0.024280 -0.003898 -0.005461 Ang= 2.89 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) = -0.110166362884 A.U. after 13 cycles NFock= 12 Conv=0.48D-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 -0.000670851 -0.001989948 0.000959028 2 6 -0.001439662 -0.002414114 0.000574041 3 6 -0.001886384 0.000585261 -0.003779132 4 6 0.000933123 0.000131859 0.001380864 5 1 0.001186405 0.000678216 0.001757089 6 1 0.000626349 -0.000521586 0.000631212 7 1 0.000592495 -0.001045974 -0.000764940 8 1 0.000046250 0.001304845 -0.000282697 9 8 0.001804850 -0.000571142 0.001185549 10 8 0.004566500 0.001641856 0.001702347 11 6 -0.002029221 -0.003154225 -0.000514551 12 1 0.000466952 -0.000409088 -0.000927195 13 6 -0.001678989 0.004595804 0.003630097 14 1 0.000681599 0.000321167 -0.001064214 15 6 -0.000986120 -0.000587706 -0.002039018 16 1 -0.000103598 0.000106254 0.000221868 17 1 0.000660233 -0.001403987 0.000232899 18 6 0.001308162 0.001290794 -0.000323294 19 1 0.000178622 0.000227639 0.000021265 20 1 -0.000827357 0.001224877 -0.000430504 21 6 -0.005228999 -0.001345841 -0.001795190 22 1 0.001039767 0.000488828 0.000160430 23 1 0.000759874 0.000846211 -0.000535954 ------------------------------------------------------------------- Cartesian Forces: Max 0.005228999 RMS 0.001612668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004128148 RMS 0.000696080 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -1.62D-03 DEPred=-1.67D-03 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 6.55D-01 DXNew= 3.7361D+00 1.9655D+00 Trust test= 9.69D-01 RLast= 6.55D-01 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00273 0.00590 0.00635 0.00912 0.00939 Eigenvalues --- 0.01473 0.01908 0.02590 0.03161 0.03568 Eigenvalues --- 0.04156 0.04412 0.04625 0.04747 0.04916 Eigenvalues --- 0.04967 0.05106 0.05609 0.06748 0.07060 Eigenvalues --- 0.07714 0.07755 0.07879 0.08157 0.08386 Eigenvalues --- 0.08832 0.09048 0.09658 0.10054 0.10781 Eigenvalues --- 0.11276 0.11975 0.12300 0.15850 0.16035 Eigenvalues --- 0.16363 0.18193 0.20431 0.21123 0.21306 Eigenvalues --- 0.23787 0.26013 0.26366 0.27595 0.28201 Eigenvalues --- 0.29300 0.30554 0.31313 0.31395 0.31481 Eigenvalues --- 0.31820 0.32231 0.33190 0.36677 0.37117 Eigenvalues --- 0.37225 0.37229 0.37230 0.37249 0.37289 Eigenvalues --- 0.37582 0.51296 0.64269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.28281677D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.22411 -0.22411 Iteration 1 RMS(Cart)= 0.05174504 RMS(Int)= 0.00231370 Iteration 2 RMS(Cart)= 0.00291151 RMS(Int)= 0.00078212 Iteration 3 RMS(Cart)= 0.00000615 RMS(Int)= 0.00078211 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93120 0.00109 0.00079 0.00142 0.00198 2.93318 R2 2.09648 -0.00108 0.00027 -0.00391 -0.00364 2.09285 R3 2.86107 0.00043 -0.00242 -0.00078 -0.00323 2.85784 R4 2.94010 -0.00098 0.00055 0.00094 0.00163 2.94173 R5 2.94243 0.00231 -0.00390 -0.00640 -0.01137 2.93105 R6 2.08585 0.00096 0.00127 0.00595 0.00721 2.09307 R7 2.73552 0.00006 0.00151 0.00016 0.00214 2.73766 R8 2.93054 0.00049 0.00014 0.00317 0.00309 2.93363 R9 2.07704 0.00204 -0.00118 0.00549 0.00431 2.08134 R10 2.74227 0.00056 -0.00011 -0.00018 -0.00098 2.74130 R11 2.09462 -0.00081 -0.00005 -0.00316 -0.00322 2.09141 R12 2.86336 0.00037 -0.00172 -0.00264 -0.00405 2.85930 R13 2.94208 -0.00094 0.00103 -0.00511 -0.00401 2.93807 R14 2.72595 0.00009 -0.00139 -0.00498 -0.00568 2.72027 R15 2.70791 0.00114 0.00116 0.00526 0.00639 2.71431 R16 2.03599 0.00043 -0.00033 0.00084 0.00051 2.03650 R17 2.52852 0.00413 0.00058 0.00985 0.01076 2.53929 R18 2.03529 0.00072 0.00014 0.00288 0.00302 2.03831 R19 2.08847 0.00013 -0.00092 -0.00161 -0.00253 2.08594 R20 2.07779 0.00130 0.00004 0.00402 0.00406 2.08186 R21 2.91401 0.00261 -0.00286 0.00549 0.00295 2.91696 R22 2.08539 0.00010 -0.00067 -0.00134 -0.00201 2.08338 R23 2.08162 0.00128 -0.00020 0.00360 0.00340 2.08502 R24 2.07434 0.00071 -0.00154 -0.00089 -0.00243 2.07191 R25 2.07443 0.00058 0.00175 0.00416 0.00591 2.08034 A1 1.92263 0.00014 -0.00119 -0.00057 -0.00162 1.92101 A2 1.89658 0.00050 -0.00325 -0.00815 -0.01122 1.88535 A3 1.85594 -0.00029 -0.00068 -0.00515 -0.00624 1.84970 A4 1.96744 -0.00032 0.00283 -0.00266 0.00002 1.96746 A5 1.94755 0.00046 -0.00203 0.00490 0.00316 1.95071 A6 1.86925 -0.00050 0.00422 0.01142 0.01538 1.88463 A7 1.92058 0.00008 0.00187 -0.00367 -0.00250 1.91808 A8 1.95384 0.00023 -0.00158 0.00437 0.00279 1.95663 A9 1.90065 0.00025 0.00083 -0.00245 -0.00045 1.90020 A10 1.98803 -0.00010 0.00332 0.00595 0.00959 1.99762 A11 1.84139 -0.00064 0.00095 -0.00255 -0.00269 1.83869 A12 1.85283 0.00016 -0.00553 -0.00240 -0.00769 1.84514 A13 1.90990 0.00009 -0.00037 0.00808 0.00729 1.91719 A14 1.98766 -0.00006 0.00174 -0.00174 0.00032 1.98798 A15 1.82080 0.00069 0.00341 0.01816 0.01970 1.84051 A16 1.98288 -0.00038 -0.00081 -0.01607 -0.01685 1.96603 A17 1.88502 0.00011 -0.00324 0.00625 0.00428 1.88930 A18 1.86711 -0.00036 -0.00063 -0.01175 -0.01224 1.85487 A19 1.94498 -0.00052 0.00231 -0.00786 -0.00541 1.93957 A20 1.87723 0.00076 0.00046 0.01779 0.01842 1.89565 A21 1.84619 0.00000 0.00025 0.00409 0.00391 1.85010 A22 1.95843 -0.00005 -0.00041 -0.00034 -0.00098 1.95746 A23 1.93769 0.00051 -0.00201 0.00800 0.00636 1.94405 A24 1.89458 -0.00070 -0.00053 -0.02158 -0.02220 1.87239 A25 1.89014 0.00045 0.00347 0.01343 0.01400 1.90414 A26 1.89292 -0.00083 0.00581 0.00975 0.00967 1.90259 A27 2.07752 -0.00001 0.00146 0.00129 0.00218 2.07970 A28 2.00008 -0.00013 -0.00118 0.00024 -0.00101 1.99907 A29 2.20556 0.00014 -0.00028 -0.00116 -0.00201 2.20355 A30 2.00449 -0.00030 0.00107 -0.00090 -0.00097 2.00352 A31 2.07286 0.00021 0.00004 0.00311 0.00104 2.07390 A32 2.20563 0.00011 -0.00074 0.00014 -0.00270 2.20293 A33 1.89851 0.00008 0.00090 0.00537 0.00660 1.90511 A34 1.93793 -0.00057 -0.00103 -0.01048 -0.01120 1.92673 A35 1.91418 0.00023 0.00061 0.00553 0.00500 1.91918 A36 1.85049 0.00014 0.00005 0.00210 0.00201 1.85250 A37 1.92694 -0.00008 0.00153 0.00112 0.00283 1.92978 A38 1.93472 0.00019 -0.00200 -0.00363 -0.00522 1.92950 A39 1.92353 0.00027 0.00069 -0.00341 -0.00394 1.91959 A40 1.92050 -0.00027 0.00154 0.00478 0.00671 1.92721 A41 1.91363 -0.00043 -0.00169 -0.00982 -0.01123 1.90240 A42 1.93083 -0.00016 0.00103 0.00637 0.00776 1.93859 A43 1.92610 0.00038 -0.00124 -0.00219 -0.00320 1.92290 A44 1.84794 0.00020 -0.00038 0.00444 0.00391 1.85185 A45 1.86009 0.00099 0.00363 0.01778 0.01829 1.87838 A46 1.89831 -0.00007 -0.00022 0.00089 0.00165 1.89996 A47 1.86567 0.00143 -0.00204 0.00906 0.00747 1.87314 A48 1.92672 -0.00140 -0.00137 -0.02073 -0.02153 1.90519 A49 1.87970 -0.00047 -0.00089 -0.00123 -0.00147 1.87823 A50 2.02569 -0.00027 0.00115 -0.00281 -0.00181 2.02388 D1 3.08097 -0.00047 0.01425 0.01387 0.02801 3.10898 D2 -0.97278 -0.00037 0.01889 0.02223 0.04095 -0.93183 D3 1.07051 0.00012 0.01164 0.02033 0.03286 1.10337 D4 0.91771 -0.00051 0.01368 0.02303 0.03645 0.95416 D5 -3.13604 -0.00040 0.01833 0.03139 0.04939 -3.08665 D6 -1.09274 0.00008 0.01108 0.02949 0.04130 -1.05145 D7 -1.08924 -0.00002 0.01069 0.01633 0.02715 -1.06208 D8 1.14020 0.00009 0.01534 0.02469 0.04009 1.18029 D9 -3.09969 0.00057 0.00808 0.02279 0.03200 -3.06769 D10 2.16927 -0.00014 0.00966 -0.08804 -0.07802 2.09126 D11 -0.97945 0.00015 0.00539 -0.03486 -0.02900 -1.00844 D12 0.03294 -0.00046 0.01158 -0.07975 -0.06809 -0.03515 D13 -3.11578 -0.00018 0.00731 -0.02658 -0.01907 -3.13485 D14 -2.11564 -0.00048 0.00948 -0.09221 -0.08306 -2.19871 D15 1.01882 -0.00020 0.00521 -0.03904 -0.03404 0.98478 D16 -3.14128 -0.00006 0.01369 0.03901 0.05256 -3.08873 D17 -1.11139 -0.00017 0.01371 0.03880 0.05251 -1.05887 D18 1.03283 -0.00015 0.01090 0.03095 0.04183 1.07466 D19 -1.04436 0.00019 0.01062 0.03787 0.04847 -0.99590 D20 0.98554 0.00008 0.01064 0.03766 0.04842 1.03396 D21 3.12976 0.00010 0.00783 0.02981 0.03773 -3.11570 D22 1.11648 -0.00025 0.01573 0.04544 0.06124 1.17773 D23 -3.13680 -0.00037 0.01574 0.04523 0.06120 -3.07561 D24 -0.99258 -0.00035 0.01294 0.03738 0.05051 -0.94207 D25 0.03562 0.00040 -0.01850 -0.02669 -0.04529 -0.00967 D26 2.27601 -0.00009 -0.01852 -0.04304 -0.06171 2.21430 D27 -1.97782 -0.00013 -0.01636 -0.04681 -0.06403 -2.04185 D28 -2.17476 0.00010 -0.02045 -0.03421 -0.05457 -2.22932 D29 0.06563 -0.00039 -0.02047 -0.05056 -0.07099 -0.00536 D30 2.09499 -0.00042 -0.01831 -0.05433 -0.07331 2.02168 D31 2.08328 0.00037 -0.01609 -0.03282 -0.04854 2.03473 D32 -1.95952 -0.00012 -0.01611 -0.04917 -0.06497 -2.02449 D33 0.06984 -0.00015 -0.01395 -0.05294 -0.06729 0.00255 D34 2.27294 -0.00068 -0.00049 -0.02100 -0.02255 2.25039 D35 0.21187 -0.00054 -0.00357 -0.01413 -0.01797 0.19390 D36 -1.90369 -0.00018 -0.00514 -0.01851 -0.02384 -1.92753 D37 -3.12714 -0.00021 0.01032 0.02303 0.03363 -3.09351 D38 -0.97375 -0.00008 0.01157 0.02966 0.04150 -0.93225 D39 1.04839 -0.00054 0.01130 0.01519 0.02653 1.07492 D40 0.91300 0.00011 0.00893 0.03144 0.04053 0.95353 D41 3.06639 0.00023 0.01018 0.03807 0.04840 3.11479 D42 -1.19465 -0.00022 0.00991 0.02360 0.03343 -1.16123 D43 -1.15518 0.00071 0.01244 0.05166 0.06293 -1.09225 D44 0.99821 0.00084 0.01369 0.05829 0.07080 1.06901 D45 3.02035 0.00038 0.01342 0.04382 0.05583 3.07618 D46 -0.32969 0.00108 0.02676 0.10395 0.13125 -0.19844 D47 -2.36052 0.00059 0.02693 0.08304 0.11098 -2.24954 D48 1.78197 0.00119 0.03016 0.10554 0.13565 1.91762 D49 1.01630 -0.00074 0.00749 -0.04569 -0.03869 0.97761 D50 -2.14592 0.00040 -0.01097 0.06917 0.05785 -2.08807 D51 -3.12175 -0.00090 0.01043 -0.04349 -0.03328 3.12816 D52 -0.00078 0.00024 -0.00802 0.07136 0.06326 0.06248 D53 -0.97369 -0.00078 0.00722 -0.04879 -0.04131 -1.01500 D54 2.14727 0.00036 -0.01124 0.06606 0.05523 2.20250 D55 -1.11023 0.00016 0.01076 0.03475 0.04558 -1.06465 D56 1.02373 -0.00005 0.01352 0.04367 0.05720 1.08093 D57 3.04945 -0.00021 0.01297 0.04609 0.05922 3.10867 D58 3.06057 0.00050 0.00894 0.03724 0.04610 3.10666 D59 -1.08866 0.00029 0.01169 0.04616 0.05772 -1.03094 D60 0.93706 0.00013 0.01114 0.04858 0.05974 0.99680 D61 0.90006 0.00070 0.01117 0.04720 0.05829 0.95835 D62 3.03402 0.00050 0.01393 0.05612 0.06991 3.10393 D63 -1.22344 0.00033 0.01338 0.05855 0.07193 -1.15151 D64 -0.42239 0.00088 0.02090 0.07791 0.09915 -0.32324 D65 1.65488 -0.00026 0.02117 0.06374 0.08470 1.73958 D66 -2.42874 0.00028 0.02113 0.06664 0.08834 -2.34040 D67 0.47246 -0.00133 -0.03052 -0.11765 -0.14791 0.32454 D68 -1.58620 -0.00108 -0.03163 -0.11793 -0.14870 -1.73490 D69 2.46929 0.00057 -0.03151 -0.09918 -0.13095 2.33834 D70 -0.01350 0.00065 -0.01261 0.04457 0.03198 0.01849 D71 -3.13263 -0.00059 0.00753 -0.08051 -0.07292 3.07763 D72 3.12036 0.00096 -0.01726 0.10233 0.08509 -3.07773 D73 0.00122 -0.00028 0.00288 -0.02276 -0.01981 -0.01859 D74 0.05630 -0.00001 -0.01926 -0.04615 -0.06535 -0.00905 D75 -2.07156 0.00025 -0.02233 -0.05414 -0.07637 -2.14793 D76 2.17238 -0.00013 -0.02174 -0.06212 -0.08395 2.08844 D77 -2.03548 -0.00021 -0.02170 -0.05700 -0.07856 -2.11404 D78 2.11985 0.00006 -0.02477 -0.06499 -0.08958 2.03027 D79 0.08060 -0.00032 -0.02418 -0.07297 -0.09715 -0.01655 D80 2.20241 -0.00045 -0.02150 -0.05806 -0.07957 2.12284 D81 0.07456 -0.00018 -0.02457 -0.06605 -0.09060 -0.01604 D82 -1.96469 -0.00056 -0.02398 -0.07403 -0.09817 -2.06286 Item Value Threshold Converged? Maximum Force 0.004128 0.000450 NO RMS Force 0.000696 0.000300 NO Maximum Displacement 0.226209 0.001800 NO RMS Displacement 0.051698 0.001200 NO Predicted change in Energy=-8.484943D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.216600 -1.130695 0.263826 2 6 0 -2.676776 -1.316125 0.202249 3 6 0 -1.970458 0.033793 0.493083 4 6 0 -3.030446 1.141046 0.738837 5 1 0 -1.219019 -0.019726 1.296547 6 1 0 -2.332856 -2.158881 0.833332 7 1 0 -2.549730 2.124779 0.900146 8 1 0 -4.724187 -2.085232 0.023529 9 8 0 -2.300218 -1.661717 -1.153306 10 8 0 -1.245648 0.360099 -0.720386 11 6 0 -4.591774 -0.014442 -0.685006 12 1 0 -5.261983 -0.223357 -1.502652 13 6 0 -3.989545 1.159682 -0.431287 14 1 0 -4.076383 2.060450 -1.018242 15 6 0 -4.533622 -0.657001 1.712418 16 1 0 -5.626838 -0.560577 1.830855 17 1 0 -4.212119 -1.415862 2.443474 18 6 0 -3.836991 0.692199 1.989958 19 1 0 -3.175862 0.623422 2.869520 20 1 0 -4.586705 1.465191 2.230341 21 6 0 -1.243058 -0.785879 -1.586313 22 1 0 -0.285282 -1.310109 -1.486551 23 1 0 -1.499177 -0.438703 -2.599122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552171 0.000000 3 C 2.540422 1.551047 0.000000 4 C 2.606416 2.539823 1.552411 0.000000 5 H 3.359504 2.236783 1.101399 2.222544 0.000000 6 H 2.220359 1.107603 2.248315 3.374178 2.455847 7 H 3.712341 3.513265 2.207597 1.106725 2.554766 8 H 1.107487 2.194392 3.506247 3.713394 4.262992 9 O 2.441878 1.448709 2.386229 3.459612 3.141164 10 O 3.466655 2.389374 1.450631 2.434073 2.052558 11 C 1.512302 2.479681 2.874285 2.408365 3.911785 12 H 2.244222 3.283919 3.857878 3.444652 4.921641 13 C 2.404280 2.873039 2.489739 1.513079 3.471632 14 H 3.441913 3.853538 3.290344 2.242011 4.224915 15 C 1.556698 2.482526 2.921264 2.537788 3.400833 16 H 2.183893 3.453416 3.938530 3.290786 4.472905 17 H 2.198229 2.718514 3.306141 3.292403 3.496182 18 C 2.539012 2.928373 2.481547 1.554761 2.800256 19 H 3.309034 3.335456 2.729123 2.197473 2.591740 20 H 3.277620 3.936587 3.451336 2.179816 3.797139 21 C 3.519072 2.352799 2.350503 3.509148 2.983028 22 H 4.307119 2.927682 2.926575 4.300749 3.206648 23 H 4.007457 3.162955 3.163398 3.997794 3.928138 6 7 8 9 10 6 H 0.000000 7 H 4.289667 0.000000 8 H 2.525800 4.818809 0.000000 9 O 2.048162 4.314681 2.727624 0.000000 10 O 3.152985 2.727792 4.316629 2.321050 0.000000 11 C 3.465065 3.355431 2.192653 2.860777 3.367208 12 H 4.216973 4.317812 2.466786 3.311038 4.133196 13 C 3.918767 2.185679 3.357979 3.366813 2.872609 14 H 4.926557 2.452553 4.323380 4.126442 3.315565 15 C 2.805674 3.511967 2.220023 3.769605 4.214712 16 H 3.794726 4.188788 2.530964 4.602622 5.152795 17 H 2.583847 4.204942 2.562500 4.080764 4.686576 18 C 3.424742 2.212920 3.516829 4.216954 3.764480 19 H 3.549356 2.554319 4.223006 4.708688 4.084419 20 H 4.490587 2.520663 4.182634 5.143408 4.592459 21 C 2.987889 4.044973 4.049466 1.439506 1.436350 22 H 3.208556 4.756313 4.752372 2.072353 2.073381 23 H 3.928839 4.463180 4.471023 2.056165 2.057185 11 12 13 14 15 11 C 0.000000 12 H 1.077670 0.000000 13 C 1.343734 2.163266 0.000000 14 H 2.163759 2.618411 1.078629 0.000000 15 C 2.482720 3.324940 2.862136 3.879447 0.000000 16 H 2.774739 3.370327 3.279833 4.170257 1.103832 17 H 3.448985 4.253962 3.866163 4.907815 1.101671 18 C 2.867833 3.881645 2.470675 3.313409 1.543588 19 H 3.878960 4.917807 3.441653 4.241542 2.195879 20 H 3.269341 4.152401 2.744850 3.341864 2.185123 21 C 3.552657 4.058965 3.558439 4.056109 4.661121 22 H 4.568052 5.094001 4.575480 5.094352 5.358017 23 H 3.661693 3.925217 3.668280 3.922618 5.276825 16 17 18 19 20 16 H 0.000000 17 H 1.763021 0.000000 18 C 2.190505 2.188680 0.000000 19 H 2.913411 2.326806 1.102475 0.000000 20 H 2.311969 2.913110 1.103346 1.762840 0.000000 21 C 5.562853 5.044938 4.658639 5.057303 5.551050 22 H 6.332393 5.556648 5.358170 5.573988 6.326122 23 H 6.056165 5.808844 5.272946 5.817682 6.039980 21 22 23 21 C 0.000000 22 H 1.096405 0.000000 23 H 1.100867 1.862983 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 -0.754164 1.304355 0.093298 2 6 0 0.443823 0.777586 -0.741314 3 6 0 0.442720 -0.773455 -0.745702 4 6 0 -0.748477 -1.302051 0.097871 5 1 0 0.478640 -1.216902 -1.753247 6 1 0 0.485834 1.238928 -1.747387 7 1 0 -0.741080 -2.407534 0.149780 8 1 0 -0.736836 2.411216 0.126243 9 8 0 1.676949 1.158327 -0.083140 10 8 0 1.674637 -1.162721 -0.086019 11 6 0 -0.678542 0.677666 1.467561 12 1 0 -0.583624 1.315500 2.331002 13 6 0 -0.688750 -0.666027 1.469480 14 1 0 -0.587316 -1.302907 2.334081 15 6 0 -2.035196 0.767726 -0.609765 16 1 0 -2.925671 1.158584 -0.087530 17 1 0 -2.094255 1.147661 -1.642160 18 6 0 -2.034521 -0.775829 -0.599597 19 1 0 -2.109545 -1.179015 -1.622956 20 1 0 -2.917717 -1.153163 -0.056497 21 6 0 2.512034 -0.005167 0.062095 22 1 0 3.265778 -0.002057 -0.734125 23 1 0 2.899543 -0.003971 1.092505 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0580256 1.1475464 1.0337347 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 387.0459972728 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder\Endo_Product_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 0.015298 -0.003082 -0.001517 Ang= 1.80 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) = -0.110850802933 A.U. after 12 cycles NFock= 11 Conv=0.92D-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 -0.000000177 -0.001030732 0.001813669 2 6 -0.000021823 -0.003464117 -0.001211592 3 6 0.000296261 0.003470504 -0.002540847 4 6 -0.002110683 0.000295053 0.003003555 5 1 0.001245684 0.000368060 0.001188210 6 1 0.000066993 0.001222156 -0.000033636 7 1 0.000988101 -0.000251658 -0.000341385 8 1 -0.000746210 0.000633954 -0.000090259 9 8 0.001331198 -0.000526390 0.000889490 10 8 0.001095007 -0.001131194 0.002218439 11 6 0.001310037 0.003309855 0.000114335 12 1 -0.001083135 0.000297803 0.000689591 13 6 0.001873059 -0.003396610 -0.004938383 14 1 -0.001656833 0.000293492 0.001159497 15 6 0.000077583 -0.001361941 -0.001504713 16 1 -0.000209215 0.000333888 -0.000137036 17 1 -0.000031265 -0.000828514 0.000178333 18 6 0.000350504 0.001052405 0.000225543 19 1 0.000058155 -0.000280120 0.000022757 20 1 -0.000550048 0.000665058 0.000330108 21 6 -0.004294095 0.001093653 -0.001558535 22 1 0.001440188 -0.000588653 -0.000060933 23 1 0.000570715 -0.000175955 0.000583791 ------------------------------------------------------------------- Cartesian Forces: Max 0.004938383 RMS 0.001510284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002385351 RMS 0.000550452 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -6.84D-04 DEPred=-8.48D-04 R= 8.07D-01 TightC=F SS= 1.41D+00 RLast= 6.13D-01 DXNew= 3.7361D+00 1.8394D+00 Trust test= 8.07D-01 RLast= 6.13D-01 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00235 0.00569 0.00636 0.00863 0.01090 Eigenvalues --- 0.01874 0.01960 0.02520 0.03136 0.03598 Eigenvalues --- 0.04153 0.04434 0.04596 0.04739 0.04925 Eigenvalues --- 0.05033 0.05104 0.05573 0.06760 0.06965 Eigenvalues --- 0.07675 0.07761 0.07893 0.08159 0.08434 Eigenvalues --- 0.08785 0.09055 0.09669 0.10030 0.10701 Eigenvalues --- 0.11403 0.12020 0.12311 0.15763 0.15968 Eigenvalues --- 0.16490 0.18166 0.20453 0.21192 0.21352 Eigenvalues --- 0.24017 0.26053 0.26399 0.27699 0.28168 Eigenvalues --- 0.29252 0.30589 0.31179 0.31356 0.31474 Eigenvalues --- 0.31495 0.32202 0.33498 0.36565 0.37125 Eigenvalues --- 0.37198 0.37229 0.37230 0.37241 0.37288 Eigenvalues --- 0.37565 0.51353 0.65500 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.35176016D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.79728 0.45965 -0.25693 Iteration 1 RMS(Cart)= 0.01480826 RMS(Int)= 0.00049301 Iteration 2 RMS(Cart)= 0.00030683 RMS(Int)= 0.00042285 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00042285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93318 0.00101 0.00051 0.00382 0.00433 2.93751 R2 2.09285 -0.00018 0.00105 -0.00163 -0.00058 2.09226 R3 2.85784 0.00122 -0.00212 0.00646 0.00431 2.86214 R4 2.94173 -0.00118 0.00030 -0.00491 -0.00451 2.93722 R5 2.93105 0.00217 -0.00217 0.00487 0.00218 2.93323 R6 2.09307 -0.00093 -0.00001 -0.00140 -0.00141 2.09166 R7 2.73766 -0.00058 0.00130 -0.00473 -0.00318 2.73448 R8 2.93363 0.00013 -0.00047 0.00265 0.00202 2.93565 R9 2.08134 0.00170 -0.00223 0.00718 0.00495 2.08629 R10 2.74130 -0.00143 0.00007 -0.00547 -0.00581 2.73549 R11 2.09141 0.00016 0.00059 -0.00015 0.00045 2.09185 R12 2.85930 0.00166 -0.00115 0.00547 0.00429 2.86359 R13 2.93807 0.00023 0.00199 -0.00026 0.00182 2.93990 R14 2.72027 -0.00054 -0.00044 -0.00346 -0.00346 2.71681 R15 2.71431 0.00055 0.00003 -0.00025 -0.00017 2.71414 R16 2.03650 0.00009 -0.00048 0.00108 0.00060 2.03710 R17 2.53929 -0.00239 -0.00151 -0.00205 -0.00363 2.53566 R18 2.03831 -0.00025 -0.00045 0.00072 0.00027 2.03858 R19 2.08594 0.00022 -0.00055 0.00049 -0.00005 2.08589 R20 2.08186 0.00068 -0.00078 0.00297 0.00219 2.08405 R21 2.91696 0.00121 -0.00388 0.00973 0.00614 2.92310 R22 2.08338 0.00007 -0.00036 -0.00003 -0.00039 2.08299 R23 2.08502 0.00091 -0.00092 0.00370 0.00279 2.08781 R24 2.07191 0.00153 -0.00127 0.00397 0.00270 2.07461 R25 2.08034 -0.00073 0.00080 -0.00181 -0.00100 2.07933 A1 1.92101 0.00043 -0.00104 0.00816 0.00732 1.92834 A2 1.88535 -0.00011 -0.00145 0.00333 0.00201 1.88737 A3 1.84970 0.00032 0.00049 -0.00112 -0.00108 1.84861 A4 1.96746 -0.00001 0.00324 -0.00744 -0.00438 1.96308 A5 1.95071 -0.00041 -0.00297 -0.00009 -0.00286 1.94785 A6 1.88463 -0.00020 0.00172 -0.00249 -0.00081 1.88382 A7 1.91808 -0.00057 0.00265 -0.00460 -0.00247 1.91562 A8 1.95663 0.00043 -0.00237 0.00558 0.00324 1.95987 A9 1.90020 0.00030 0.00104 -0.00321 -0.00139 1.89881 A10 1.99762 -0.00017 0.00186 -0.00484 -0.00282 1.99479 A11 1.83869 0.00005 0.00164 0.00065 0.00173 1.84042 A12 1.84514 0.00000 -0.00478 0.00655 0.00182 1.84696 A13 1.91719 -0.00012 -0.00191 0.00437 0.00209 1.91927 A14 1.98798 0.00016 0.00192 -0.00123 0.00089 1.98886 A15 1.84051 -0.00037 -0.00009 0.00251 0.00152 1.84203 A16 1.96603 -0.00009 0.00249 -0.00751 -0.00496 1.96106 A17 1.88930 0.00056 -0.00458 0.01146 0.00777 1.89707 A18 1.85487 -0.00012 0.00176 -0.00852 -0.00670 1.84817 A19 1.93957 -0.00057 0.00374 -0.01173 -0.00771 1.93186 A20 1.89565 -0.00036 -0.00321 0.00311 -0.00013 1.89552 A21 1.85010 0.00042 -0.00050 0.00204 0.00108 1.85118 A22 1.95746 0.00028 -0.00027 0.00269 0.00223 1.95969 A23 1.94405 0.00020 -0.00359 0.00946 0.00612 1.95017 A24 1.87239 0.00005 0.00390 -0.00548 -0.00156 1.87082 A25 1.90414 -0.00015 0.00113 0.00260 0.00205 1.90619 A26 1.90259 0.00025 0.00470 0.00307 0.00459 1.90718 A27 2.07970 -0.00027 0.00123 -0.00166 -0.00049 2.07921 A28 1.99907 0.00053 -0.00114 0.00342 0.00208 2.00114 A29 2.20355 -0.00024 0.00009 -0.00074 -0.00072 2.20283 A30 2.00352 0.00018 0.00143 -0.00219 -0.00067 2.00285 A31 2.07390 0.00022 -0.00016 0.00310 0.00317 2.07706 A32 2.20293 -0.00030 -0.00030 0.00021 0.00014 2.20307 A33 1.90511 -0.00007 -0.00031 -0.00044 -0.00052 1.90459 A34 1.92673 -0.00041 0.00109 -0.00486 -0.00359 1.92314 A35 1.91918 0.00039 -0.00031 0.00224 0.00121 1.92039 A36 1.85250 0.00011 -0.00035 0.00087 0.00042 1.85293 A37 1.92978 -0.00052 0.00118 -0.00273 -0.00134 1.92843 A38 1.92950 0.00047 -0.00123 0.00474 0.00370 1.93320 A39 1.91959 -0.00049 0.00159 -0.00285 -0.00198 1.91762 A40 1.92721 0.00020 0.00040 -0.00008 0.00056 1.92777 A41 1.90240 0.00018 0.00033 -0.00100 -0.00049 1.90191 A42 1.93859 0.00012 -0.00039 -0.00003 -0.00027 1.93832 A43 1.92290 0.00007 -0.00077 0.00210 0.00158 1.92449 A44 1.85185 -0.00006 -0.00122 0.00203 0.00071 1.85255 A45 1.87838 0.00048 0.00045 0.00837 0.00719 1.88558 A46 1.89996 -0.00022 -0.00059 -0.00066 -0.00080 1.89917 A47 1.87314 0.00046 -0.00385 0.00646 0.00293 1.87607 A48 1.90519 -0.00043 0.00279 -0.01124 -0.00801 1.89718 A49 1.87823 0.00008 -0.00072 0.00278 0.00237 1.88060 A50 2.02388 -0.00029 0.00169 -0.00436 -0.00269 2.02118 D1 3.10898 -0.00004 0.01065 -0.00863 0.00208 3.11106 D2 -0.93183 -0.00039 0.01336 -0.01442 -0.00114 -0.93297 D3 1.10337 0.00005 0.00668 -0.00511 0.00212 1.10549 D4 0.95416 -0.00022 0.00830 -0.00674 0.00153 0.95569 D5 -3.08665 -0.00057 0.01101 -0.01253 -0.00169 -3.08834 D6 -1.05145 -0.00013 0.00433 -0.00322 0.00158 -1.04987 D7 -1.06208 -0.00010 0.00675 -0.00489 0.00206 -1.06002 D8 1.18029 -0.00045 0.00946 -0.01068 -0.00116 1.17913 D9 -3.06769 -0.00001 0.00278 -0.00137 0.00210 -3.06559 D10 2.09126 0.00057 0.02689 0.02047 0.04765 2.13891 D11 -1.00844 0.00013 0.01206 -0.00430 0.00816 -1.00028 D12 -0.03515 0.00012 0.02708 0.01266 0.03984 0.00469 D13 -3.13485 -0.00032 0.01224 -0.01211 0.00035 -3.13450 D14 -2.19871 0.00079 0.02770 0.01959 0.04699 -2.15172 D15 0.98478 0.00035 0.01287 -0.00518 0.00750 0.99228 D16 -3.08873 -0.00019 0.00504 0.00399 0.00888 -3.07984 D17 -1.05887 -0.00034 0.00507 0.00201 0.00705 -1.05183 D18 1.07466 0.00024 0.00401 0.00623 0.01012 1.08478 D19 -0.99590 0.00030 0.00235 0.01314 0.01549 -0.98041 D20 1.03396 0.00016 0.00238 0.01116 0.01365 1.04761 D21 -3.11570 0.00074 0.00133 0.01538 0.01672 -3.09897 D22 1.17773 -0.00013 0.00561 0.00188 0.00748 1.18521 D23 -3.07561 -0.00027 0.00564 -0.00010 0.00565 -3.06996 D24 -0.94207 0.00031 0.00459 0.00412 0.00872 -0.93336 D25 -0.00967 0.00009 -0.01203 0.00550 -0.00656 -0.01622 D26 2.21430 -0.00001 -0.00872 -0.00199 -0.01082 2.20348 D27 -2.04185 -0.00031 -0.00577 -0.01139 -0.01752 -2.05937 D28 -2.22932 0.00012 -0.01239 0.00567 -0.00662 -2.23595 D29 -0.00536 0.00002 -0.00908 -0.00182 -0.01089 -0.01625 D30 2.02168 -0.00028 -0.00613 -0.01122 -0.01759 2.00409 D31 2.03473 0.00018 -0.00861 -0.00019 -0.00845 2.02628 D32 -2.02449 0.00008 -0.00530 -0.00767 -0.01272 -2.03721 D33 0.00255 -0.00022 -0.00235 -0.01708 -0.01942 -0.01687 D34 2.25039 -0.00072 0.00401 -0.02009 -0.01672 2.23367 D35 0.19390 -0.00022 -0.00045 -0.01350 -0.01408 0.17981 D36 -1.92753 -0.00005 -0.00105 -0.01149 -0.01260 -1.94013 D37 -3.09351 0.00014 0.00501 0.00153 0.00665 -3.08686 D38 -0.93225 -0.00014 0.00485 -0.00073 0.00426 -0.92799 D39 1.07492 -0.00004 0.00757 -0.00456 0.00294 1.07786 D40 0.95353 0.00009 0.00202 0.00553 0.00766 0.96119 D41 3.11479 -0.00018 0.00186 0.00327 0.00528 3.12007 D42 -1.16123 -0.00009 0.00458 -0.00056 0.00396 -1.15727 D43 -1.09225 -0.00006 0.00151 0.01310 0.01388 -1.07837 D44 1.06901 -0.00034 0.00134 0.01084 0.01150 1.08051 D45 3.07618 -0.00024 0.00407 0.00701 0.01017 3.08636 D46 -0.19844 0.00063 0.00407 0.04199 0.04625 -0.15219 D47 -2.24954 0.00070 0.00837 0.03010 0.03924 -2.21030 D48 1.91762 0.00057 0.00708 0.03758 0.04471 1.96233 D49 0.97761 0.00093 0.01643 -0.00977 0.00627 0.98388 D50 -2.08807 -0.00041 -0.02430 -0.02462 -0.04927 -2.13734 D51 3.12816 0.00013 0.01871 -0.02068 -0.00213 3.12603 D52 0.06248 -0.00120 -0.02202 -0.03553 -0.05767 0.00481 D53 -1.01500 0.00060 0.01665 -0.01089 0.00588 -1.00913 D54 2.20250 -0.00074 -0.02408 -0.02574 -0.04966 2.15284 D55 -1.06465 -0.00021 0.00310 0.00611 0.00941 -1.05524 D56 1.08093 -0.00025 0.00390 0.00409 0.00811 1.08903 D57 3.10867 -0.00011 0.00286 0.00591 0.00899 3.11766 D58 3.10666 0.00011 0.00090 0.01370 0.01463 3.12129 D59 -1.03094 0.00006 0.00170 0.01168 0.01332 -1.01762 D60 0.99680 0.00021 0.00067 0.01350 0.01420 1.01101 D61 0.95835 -0.00040 0.00099 0.00810 0.00905 0.96740 D62 3.10393 -0.00045 0.00179 0.00608 0.00774 3.11167 D63 -1.15151 -0.00030 0.00076 0.00790 0.00863 -1.14288 D64 -0.32324 0.00058 0.00386 0.03928 0.04302 -0.28022 D65 1.73958 0.00021 0.00710 0.03023 0.03707 1.77664 D66 -2.34040 0.00002 0.00632 0.02864 0.03515 -2.30525 D67 0.32454 -0.00062 -0.00500 -0.05091 -0.05585 0.26869 D68 -1.73490 -0.00038 -0.00612 -0.04871 -0.05455 -1.78945 D69 2.33834 0.00020 -0.00958 -0.03779 -0.04758 2.29076 D70 0.01849 -0.00066 -0.02094 0.00866 -0.01224 0.00624 D71 3.07763 0.00082 0.02341 0.02492 0.04812 3.12575 D72 -3.07773 -0.00114 -0.03704 -0.01815 -0.05501 -3.13275 D73 -0.01859 0.00034 0.00731 -0.00188 0.00535 -0.01324 D74 -0.00905 -0.00005 -0.00884 -0.00453 -0.01330 -0.02235 D75 -2.14793 -0.00005 -0.01012 -0.00246 -0.01247 -2.16040 D76 2.08844 -0.00009 -0.00791 -0.00625 -0.01416 2.07427 D77 -2.11404 0.00011 -0.00895 -0.00369 -0.01257 -2.12661 D78 2.03027 0.00011 -0.01024 -0.00161 -0.01174 2.01853 D79 -0.01655 0.00007 -0.00803 -0.00540 -0.01343 -0.02998 D80 2.12284 0.00001 -0.00851 -0.00600 -0.01454 2.10829 D81 -0.01604 0.00001 -0.00980 -0.00392 -0.01371 -0.02975 D82 -2.06286 -0.00003 -0.00759 -0.00771 -0.01540 -2.07826 Item Value Threshold Converged? Maximum Force 0.002385 0.000450 NO RMS Force 0.000550 0.000300 NO Maximum Displacement 0.067480 0.001800 NO RMS Displacement 0.014808 0.001200 NO Predicted change in Energy=-3.215862D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.211984 -1.134069 0.262347 2 6 0 -2.670110 -1.323455 0.206558 3 6 0 -1.964555 0.027237 0.501773 4 6 0 -3.023950 1.139268 0.734949 5 1 0 -1.222474 -0.023616 1.317606 6 1 0 -2.327184 -2.164232 0.839510 7 1 0 -2.534032 2.119549 0.891123 8 1 0 -4.727968 -2.083844 0.022488 9 8 0 -2.291457 -1.668408 -1.146774 10 8 0 -1.215775 0.343578 -0.696009 11 6 0 -4.584490 -0.016345 -0.689434 12 1 0 -5.287618 -0.214611 -1.482123 13 6 0 -3.976521 1.154267 -0.443468 14 1 0 -4.093742 2.064911 -1.009803 15 6 0 -4.531053 -0.658533 1.707320 16 1 0 -5.624827 -0.568059 1.825025 17 1 0 -4.205301 -1.417300 2.438345 18 6 0 -3.842691 0.699107 1.982428 19 1 0 -3.191194 0.640249 2.869606 20 1 0 -4.598630 1.472835 2.207217 21 6 0 -1.247568 -0.782979 -1.586347 22 1 0 -0.286370 -1.309506 -1.522260 23 1 0 -1.525785 -0.413690 -2.584826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554463 0.000000 3 C 2.541042 1.552201 0.000000 4 C 2.608225 2.543502 1.553480 0.000000 5 H 3.359144 2.240459 1.104017 2.221959 0.000000 6 H 2.224146 1.106857 2.246799 3.377799 2.455850 7 H 3.714420 3.513036 2.203104 1.106961 2.548574 8 H 1.107178 2.201557 3.510388 3.714798 4.267359 9 O 2.441222 1.447024 2.387422 3.458391 3.149800 10 O 3.475508 2.389291 1.447558 2.439315 2.046832 11 C 1.514581 2.485194 2.878356 2.408235 3.915535 12 H 2.246234 3.306437 3.877767 3.445662 4.939672 13 C 2.406263 2.875474 2.492325 1.515349 3.474704 14 H 3.444680 3.871342 3.312162 2.246203 4.245346 15 C 1.554311 2.481434 2.917282 2.539479 3.391414 16 H 2.181388 3.452595 3.937381 3.296634 4.464819 17 H 2.194363 2.710441 3.295139 3.291381 3.477882 18 C 2.540785 2.935884 2.484179 1.555726 2.798188 19 H 3.314817 3.349550 2.736249 2.198579 2.593314 20 H 3.275356 3.942215 3.454945 2.181389 3.798579 21 C 3.511225 2.351648 2.351758 3.498425 3.001701 22 H 4.315791 2.944694 2.949559 4.311128 3.254941 23 H 3.980077 3.151028 3.148656 3.959430 3.933591 6 7 8 9 10 6 H 0.000000 7 H 4.289083 0.000000 8 H 2.537272 4.820414 0.000000 9 O 2.047546 4.308188 2.734291 0.000000 10 O 3.143590 2.722290 4.329447 2.325589 0.000000 11 C 3.470810 3.356275 2.191340 2.862948 3.387895 12 H 4.237354 4.320050 2.463959 3.347083 4.184430 13 C 3.921580 2.189447 3.356658 3.361782 2.888376 14 H 4.942301 2.459512 4.322041 4.147850 3.368108 15 C 2.806646 3.517387 2.215613 3.765832 4.215600 16 H 3.793871 4.201004 2.520138 4.599316 5.160081 17 H 2.577112 4.206702 2.560044 4.071724 4.675696 18 C 3.435366 2.218377 3.517086 4.219403 3.768437 19 H 3.568322 2.556284 4.229471 4.719188 4.087041 20 H 4.500928 2.532372 4.176090 5.141956 4.598657 21 C 2.993027 4.027098 4.048924 1.437676 1.436260 22 H 3.236268 4.757606 4.765882 2.071274 2.068615 23 H 3.928450 4.417702 4.454377 2.056347 2.058444 11 12 13 14 15 11 C 0.000000 12 H 1.077986 0.000000 13 C 1.341812 2.161390 0.000000 14 H 2.162198 2.616228 1.078772 0.000000 15 C 2.481872 3.307869 2.866991 3.871840 0.000000 16 H 2.776543 3.343031 3.290802 4.160890 1.103804 17 H 3.448109 4.241219 3.869127 4.901833 1.102832 18 C 2.863736 3.863393 2.471852 3.298772 1.546840 19 H 3.878035 4.905438 3.443459 4.230138 2.198400 20 H 3.257061 4.115022 2.741283 3.309786 2.190250 21 C 3.539383 4.081165 3.536423 4.067381 4.652419 22 H 4.565053 5.119853 4.566310 5.113256 5.373200 23 H 3.620232 3.925172 3.612481 3.901099 5.245389 16 17 18 19 20 16 H 0.000000 17 H 1.764207 0.000000 18 C 2.192372 2.195113 0.000000 19 H 2.910967 2.334075 1.102269 0.000000 20 H 2.316118 2.925920 1.104820 1.764322 0.000000 21 C 5.553742 5.034749 4.654826 5.065450 5.541610 22 H 6.344540 5.572794 5.381894 5.614983 6.343974 23 H 6.022688 5.780942 5.240819 5.799587 5.997086 21 22 23 21 C 0.000000 22 H 1.097834 0.000000 23 H 1.100336 1.862172 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 -0.755198 1.305168 0.081822 2 6 0 0.447137 0.775413 -0.748905 3 6 0 0.444535 -0.776780 -0.744634 4 6 0 -0.743591 -1.302912 0.106743 5 1 0 0.471621 -1.227825 -1.751946 6 1 0 0.492119 1.227932 -1.758031 7 1 0 -0.724231 -2.408207 0.164266 8 1 0 -0.747049 2.411879 0.112926 9 8 0 1.675772 1.160618 -0.088637 10 8 0 1.682761 -1.164916 -0.103096 11 6 0 -0.683438 0.686568 1.462452 12 1 0 -0.637030 1.331762 2.324788 13 6 0 -0.681892 -0.655182 1.475290 14 1 0 -0.622487 -1.284308 2.349602 15 6 0 -2.030930 0.761784 -0.620405 16 1 0 -2.923503 1.160753 -0.108040 17 1 0 -2.081268 1.132172 -1.657959 18 6 0 -2.034777 -0.784741 -0.589405 19 1 0 -2.117483 -1.201058 -1.606674 20 1 0 -2.915362 -1.154159 -0.033772 21 6 0 2.503766 -0.001676 0.085757 22 1 0 3.288202 0.003966 -0.682271 23 1 0 2.854538 -0.004376 1.128681 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0526156 1.1477722 1.0340284 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 386.9452587333 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder\Endo_Product_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002933 0.001195 -0.000722 Ang= 0.37 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) = -0.111243497604 A.U. after 12 cycles NFock= 11 Conv=0.60D-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 0.001280917 -0.000248385 0.000013876 2 6 -0.001775853 -0.002041594 -0.000775198 3 6 0.000234782 0.002616140 -0.000723538 4 6 -0.001319641 -0.000815884 0.000865958 5 1 0.000430115 0.000135810 0.000590783 6 1 -0.000138560 0.000846870 -0.000058318 7 1 0.000186408 -0.000243040 -0.000120344 8 1 -0.000030494 0.000254975 -0.000297372 9 8 0.001212373 -0.000749596 0.000955746 10 8 0.000788333 -0.000467123 0.001535826 11 6 -0.000634658 0.001179545 0.001270149 12 1 0.000221382 -0.000263251 -0.000087282 13 6 0.000811441 -0.000692063 -0.001050671 14 1 -0.000068797 -0.000241890 0.000410063 15 6 0.000341889 0.000271980 -0.000146198 16 1 -0.000174526 0.000427796 0.000111997 17 1 -0.000092320 0.000047987 0.000174527 18 6 -0.000063332 0.000157424 -0.000703268 19 1 -0.000004901 -0.000322826 -0.000088273 20 1 -0.000055413 -0.000154749 0.000120341 21 6 -0.002445667 0.000956725 -0.002076811 22 1 0.000985106 -0.000553869 -0.000205009 23 1 0.000311415 -0.000100982 0.000283015 ------------------------------------------------------------------- Cartesian Forces: Max 0.002616140 RMS 0.000832165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001234766 RMS 0.000286100 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -3.93D-04 DEPred=-3.22D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 3.7361D+00 6.4296D-01 Trust test= 1.22D+00 RLast= 2.14D-01 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00215 0.00498 0.00674 0.00795 0.01248 Eigenvalues --- 0.01652 0.01917 0.02516 0.03154 0.03579 Eigenvalues --- 0.04158 0.04366 0.04608 0.04736 0.04926 Eigenvalues --- 0.05041 0.05112 0.05532 0.06691 0.06908 Eigenvalues --- 0.07651 0.07722 0.07900 0.08214 0.08362 Eigenvalues --- 0.08718 0.09072 0.09525 0.09988 0.10694 Eigenvalues --- 0.11463 0.12053 0.12359 0.15880 0.16024 Eigenvalues --- 0.16398 0.18180 0.20388 0.21188 0.21718 Eigenvalues --- 0.24102 0.26154 0.26414 0.27716 0.28207 Eigenvalues --- 0.29097 0.30121 0.31124 0.31350 0.31475 Eigenvalues --- 0.31505 0.33093 0.34208 0.36456 0.37046 Eigenvalues --- 0.37161 0.37228 0.37230 0.37236 0.37399 Eigenvalues --- 0.37632 0.51547 0.64781 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-4.78715507D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23416 -0.20414 0.12370 -0.15372 Iteration 1 RMS(Cart)= 0.02043004 RMS(Int)= 0.00071610 Iteration 2 RMS(Cart)= 0.00061225 RMS(Int)= 0.00054093 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00054093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93751 -0.00061 0.00162 -0.00001 0.00153 2.93904 R2 2.09226 -0.00014 -0.00006 -0.00020 -0.00026 2.09200 R3 2.86214 -0.00026 -0.00075 0.00138 0.00059 2.86273 R4 2.93722 0.00011 -0.00063 -0.00059 -0.00111 2.93612 R5 2.93323 0.00123 -0.00251 0.00362 0.00058 2.93381 R6 2.09166 -0.00072 0.00075 -0.00350 -0.00275 2.08891 R7 2.73448 0.00003 0.00035 -0.00244 -0.00176 2.73272 R8 2.93565 -0.00050 0.00066 -0.00130 -0.00079 2.93486 R9 2.08629 0.00072 0.00048 0.00354 0.00401 2.09030 R10 2.73549 -0.00030 -0.00146 -0.00429 -0.00619 2.72930 R11 2.09185 -0.00015 -0.00003 0.00005 0.00002 2.09187 R12 2.86359 -0.00030 -0.00030 0.00088 0.00064 2.86423 R13 2.93990 -0.00060 0.00101 -0.00184 -0.00073 2.93917 R14 2.71681 0.00018 -0.00194 -0.00216 -0.00370 2.71312 R15 2.71414 0.00098 0.00095 0.00144 0.00233 2.71647 R16 2.03710 -0.00003 -0.00007 0.00042 0.00035 2.03744 R17 2.53566 -0.00075 -0.00013 -0.00276 -0.00287 2.53278 R18 2.03858 -0.00041 0.00025 -0.00092 -0.00067 2.03791 R19 2.08589 0.00022 -0.00072 0.00064 -0.00008 2.08580 R20 2.08405 0.00006 0.00066 0.00051 0.00118 2.08523 R21 2.92310 -0.00066 -0.00044 -0.00075 -0.00087 2.92223 R22 2.08299 -0.00006 -0.00061 -0.00047 -0.00108 2.08190 R23 2.08781 -0.00005 0.00062 0.00049 0.00111 2.08892 R24 2.07461 0.00112 -0.00050 0.00406 0.00356 2.07816 R25 2.07933 -0.00037 0.00114 -0.00200 -0.00086 2.07847 A1 1.92834 -0.00008 0.00085 0.00204 0.00305 1.93138 A2 1.88737 0.00012 -0.00209 0.00463 0.00265 1.89002 A3 1.84861 0.00025 -0.00091 0.00299 0.00170 1.85031 A4 1.96308 -0.00002 0.00091 -0.00456 -0.00376 1.95932 A5 1.94785 0.00013 -0.00197 0.00189 0.00015 1.94800 A6 1.88382 -0.00038 0.00317 -0.00661 -0.00353 1.88029 A7 1.91562 -0.00027 0.00063 -0.00114 -0.00092 1.91469 A8 1.95987 0.00019 -0.00024 0.00157 0.00133 1.96120 A9 1.89881 0.00028 0.00023 -0.00047 0.00064 1.89945 A10 1.99479 -0.00015 0.00190 -0.00523 -0.00315 1.99164 A11 1.84042 -0.00004 0.00098 0.00221 0.00239 1.84281 A12 1.84696 0.00003 -0.00360 0.00348 0.00001 1.84697 A13 1.91927 -0.00021 0.00045 -0.00094 -0.00075 1.91852 A14 1.98886 0.00008 0.00141 0.00006 0.00172 1.99058 A15 1.84203 -0.00021 0.00328 -0.00125 0.00079 1.84281 A16 1.96106 0.00000 -0.00222 -0.00219 -0.00443 1.95664 A17 1.89707 0.00035 -0.00027 0.00681 0.00754 1.90462 A18 1.84817 0.00001 -0.00237 -0.00198 -0.00418 1.84399 A19 1.93186 -0.00031 -0.00038 -0.00679 -0.00697 1.92489 A20 1.89552 -0.00005 0.00084 -0.00197 -0.00110 1.89442 A21 1.85118 0.00030 0.00054 0.00099 0.00112 1.85230 A22 1.95969 0.00006 0.00021 0.00056 0.00059 1.96028 A23 1.95017 0.00007 0.00025 0.00389 0.00440 1.95457 A24 1.87082 -0.00005 -0.00139 0.00351 0.00210 1.87293 A25 1.90619 0.00034 0.00328 0.00430 0.00509 1.91128 A26 1.90718 0.00038 0.00535 0.00612 0.00719 1.91437 A27 2.07921 -0.00028 0.00095 -0.00236 -0.00153 2.07767 A28 2.00114 0.00015 -0.00035 0.00092 0.00041 2.00156 A29 2.20283 0.00013 -0.00042 0.00136 0.00082 2.20365 A30 2.00285 0.00005 0.00055 -0.00125 -0.00091 2.00194 A31 2.07706 -0.00012 0.00080 0.00004 0.00051 2.07757 A32 2.20307 0.00007 -0.00055 0.00142 0.00053 2.20360 A33 1.90459 0.00022 0.00069 0.00169 0.00258 1.90716 A34 1.92314 0.00004 -0.00188 0.00193 0.00021 1.92335 A35 1.92039 0.00002 0.00085 -0.00068 -0.00047 1.91992 A36 1.85293 0.00003 0.00020 0.00055 0.00065 1.85358 A37 1.92843 -0.00032 0.00082 -0.00444 -0.00348 1.92495 A38 1.93320 0.00001 -0.00066 0.00102 0.00057 1.93378 A39 1.91762 0.00011 -0.00010 0.00040 -0.00037 1.91725 A40 1.92777 0.00006 0.00139 -0.00027 0.00134 1.92911 A41 1.90191 0.00006 -0.00161 0.00272 0.00126 1.90317 A42 1.93832 -0.00017 0.00088 -0.00370 -0.00265 1.93567 A43 1.92449 -0.00014 -0.00057 -0.00001 -0.00041 1.92408 A44 1.85255 0.00007 0.00003 0.00099 0.00093 1.85348 A45 1.88558 -0.00027 0.00472 0.00308 0.00535 1.89093 A46 1.89917 -0.00018 -0.00029 -0.00264 -0.00229 1.89688 A47 1.87607 0.00046 -0.00049 0.00303 0.00302 1.87909 A48 1.89718 -0.00008 -0.00346 -0.00523 -0.00807 1.88911 A49 1.88060 0.00029 -0.00010 0.00510 0.00545 1.88605 A50 2.02118 -0.00023 0.00011 -0.00277 -0.00271 2.01847 D1 3.11106 -0.00008 0.01110 -0.00870 0.00235 3.11341 D2 -0.93297 -0.00035 0.01392 -0.01537 -0.00155 -0.93452 D3 1.10549 -0.00004 0.00947 -0.01046 -0.00035 1.10514 D4 0.95569 -0.00008 0.01084 -0.00740 0.00331 0.95901 D5 -3.08834 -0.00035 0.01366 -0.01407 -0.00059 -3.08893 D6 -1.04987 -0.00004 0.00921 -0.00916 0.00061 -1.04926 D7 -1.06002 0.00018 0.00863 -0.00346 0.00528 -1.05475 D8 1.17913 -0.00009 0.01145 -0.01013 0.00138 1.18051 D9 -3.06559 0.00023 0.00700 -0.00522 0.00257 -3.06301 D10 2.13891 -0.00020 0.01544 -0.02391 -0.00818 2.13073 D11 -1.00028 0.00003 0.00474 0.00901 0.01412 -0.98616 D12 0.00469 -0.00016 0.01523 -0.02675 -0.01143 -0.00673 D13 -3.13450 0.00007 0.00452 0.00617 0.01087 -3.12362 D14 -2.15172 -0.00004 0.01501 -0.02143 -0.00665 -2.15837 D15 0.99228 0.00019 0.00430 0.01149 0.01564 1.00792 D16 -3.07984 -0.00018 0.01305 -0.01216 0.00077 -3.07907 D17 -1.05183 0.00001 0.01263 -0.00943 0.00318 -1.04865 D18 1.08478 0.00006 0.01110 -0.00732 0.00372 1.08850 D19 -0.98041 -0.00005 0.01237 -0.00675 0.00562 -0.97479 D20 1.04761 0.00014 0.01195 -0.00402 0.00803 1.05564 D21 -3.09897 0.00019 0.01042 -0.00191 0.00857 -3.09040 D22 1.18521 -0.00025 0.01438 -0.01586 -0.00146 1.18375 D23 -3.06996 -0.00006 0.01396 -0.01313 0.00095 -3.06901 D24 -0.93336 -0.00001 0.01243 -0.01102 0.00149 -0.93186 D25 -0.01622 0.00003 -0.01559 0.00719 -0.00844 -0.02466 D26 2.20348 -0.00008 -0.01709 0.00350 -0.01369 2.18979 D27 -2.05937 -0.00016 -0.01724 0.00035 -0.01736 -2.07674 D28 -2.23595 0.00012 -0.01722 0.01017 -0.00698 -2.24293 D29 -0.01625 0.00001 -0.01872 0.00648 -0.01223 -0.02848 D30 2.00409 -0.00007 -0.01888 0.00332 -0.01591 1.98818 D31 2.02628 0.00020 -0.01448 0.00728 -0.00684 2.01944 D32 -2.03721 0.00008 -0.01598 0.00359 -0.01209 -2.04930 D33 -0.01687 0.00001 -0.01613 0.00044 -0.01577 -0.03264 D34 2.23367 -0.00052 -0.00493 -0.02808 -0.03369 2.19998 D35 0.17981 -0.00032 -0.00629 -0.02769 -0.03420 0.14562 D36 -1.94013 -0.00014 -0.00719 -0.02450 -0.03177 -1.97189 D37 -3.08686 0.00006 0.00964 -0.00251 0.00735 -3.07951 D38 -0.92799 -0.00010 0.01018 -0.00760 0.00282 -0.92517 D39 1.07786 -0.00004 0.00923 -0.00397 0.00530 1.08316 D40 0.96119 0.00012 0.00913 -0.00012 0.00912 0.97031 D41 3.12007 -0.00004 0.00967 -0.00521 0.00459 3.12465 D42 -1.15727 0.00003 0.00873 -0.00158 0.00707 -1.15020 D43 -1.07837 -0.00011 0.01367 -0.00071 0.01212 -1.06625 D44 1.08051 -0.00027 0.01421 -0.00580 0.00759 1.08809 D45 3.08636 -0.00020 0.01327 -0.00217 0.01007 3.09642 D46 -0.15219 0.00036 0.03312 0.02713 0.06045 -0.09174 D47 -2.21030 0.00054 0.03099 0.02552 0.05715 -2.15315 D48 1.96233 0.00035 0.03523 0.02559 0.06075 2.02308 D49 0.98388 0.00046 0.00544 0.01017 0.01524 0.99912 D50 -2.13734 0.00016 -0.01732 -0.00044 -0.01805 -2.15539 D51 3.12603 0.00007 0.00566 0.00055 0.00603 3.13206 D52 0.00481 -0.00023 -0.01711 -0.01006 -0.02725 -0.02244 D53 -1.00913 0.00017 0.00509 0.00820 0.01340 -0.99573 D54 2.15284 -0.00014 -0.01768 -0.00240 -0.01989 2.13295 D55 -1.05524 -0.00012 0.01096 -0.00789 0.00316 -1.05208 D56 1.08903 -0.00022 0.01289 -0.01247 0.00048 1.08951 D57 3.11766 -0.00005 0.01278 -0.00983 0.00310 3.12077 D58 3.12129 0.00003 0.01094 -0.00247 0.00844 3.12973 D59 -1.01762 -0.00006 0.01287 -0.00704 0.00575 -1.01187 D60 1.01101 0.00010 0.01276 -0.00441 0.00838 1.01939 D61 0.96740 -0.00005 0.01153 -0.00802 0.00344 0.97084 D62 3.11167 -0.00015 0.01346 -0.01260 0.00076 3.11242 D63 -1.14288 0.00001 0.01336 -0.00996 0.00338 -1.13951 D64 -0.28022 0.00063 0.02739 0.04587 0.07316 -0.20706 D65 1.77664 0.00029 0.02574 0.03991 0.06528 1.84192 D66 -2.30525 0.00019 0.02538 0.03678 0.06243 -2.24282 D67 0.26869 -0.00060 -0.03845 -0.04516 -0.08359 0.18510 D68 -1.78945 -0.00020 -0.03893 -0.04087 -0.07940 -1.86885 D69 2.29076 -0.00005 -0.03668 -0.03740 -0.07440 2.21637 D70 0.00624 -0.00037 -0.01055 -0.01097 -0.02150 -0.01526 D71 3.12575 -0.00004 0.01424 0.00051 0.01459 3.14034 D72 -3.13275 -0.00011 -0.02217 0.02469 0.00268 -3.13007 D73 -0.01324 0.00021 0.00263 0.03616 0.03877 0.02553 D74 -0.02235 0.00006 -0.01829 0.01150 -0.00673 -0.02909 D75 -2.16040 0.00001 -0.02053 0.01406 -0.00639 -2.16679 D76 2.07427 0.00011 -0.02075 0.01512 -0.00566 2.06861 D77 -2.12661 -0.00003 -0.02019 0.01270 -0.00740 -2.13401 D78 2.01853 -0.00007 -0.02243 0.01526 -0.00706 2.01147 D79 -0.02998 0.00003 -0.02265 0.01632 -0.00633 -0.03632 D80 2.10829 0.00013 -0.02054 0.01415 -0.00640 2.10189 D81 -0.02975 0.00009 -0.02278 0.01671 -0.00606 -0.03581 D82 -2.07826 0.00019 -0.02300 0.01777 -0.00533 -2.08360 Item Value Threshold Converged? Maximum Force 0.001235 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.127658 0.001800 NO RMS Displacement 0.020416 0.001200 NO Predicted change in Energy=-1.861920D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.206614 -1.137712 0.265017 2 6 0 -2.664074 -1.330175 0.215967 3 6 0 -1.958341 0.019617 0.516441 4 6 0 -3.018030 1.133982 0.733811 5 1 0 -1.228355 -0.028215 1.346127 6 1 0 -2.324337 -2.168625 0.851183 7 1 0 -2.521401 2.111630 0.885303 8 1 0 -4.726288 -2.085093 0.024301 9 8 0 -2.279724 -1.677455 -1.134165 10 8 0 -1.185917 0.325090 -0.665081 11 6 0 -4.577031 -0.021358 -0.689675 12 1 0 -5.272664 -0.224597 -1.487946 13 6 0 -3.957828 1.143990 -0.455299 14 1 0 -4.081001 2.056022 -1.017446 15 6 0 -4.532904 -0.656081 1.705722 16 1 0 -5.626836 -0.563631 1.819950 17 1 0 -4.209133 -1.411146 2.442380 18 6 0 -3.848589 0.703944 1.976519 19 1 0 -3.206808 0.650041 2.870357 20 1 0 -4.608022 1.478711 2.188479 21 6 0 -1.265123 -0.770710 -1.592086 22 1 0 -0.297911 -1.294039 -1.589813 23 1 0 -1.588347 -0.371836 -2.564794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555274 0.000000 3 C 2.541132 1.552508 0.000000 4 C 2.606357 2.542739 1.553062 0.000000 5 H 3.357053 2.243579 1.106140 2.220038 0.000000 6 H 2.224711 1.105404 2.243748 3.376715 2.455096 7 H 3.712536 3.509186 2.197639 1.106971 2.542295 8 H 1.107039 2.204397 3.511913 3.712680 4.267728 9 O 2.441708 1.446093 2.389108 3.455230 3.158673 10 O 3.482741 2.387697 1.444281 2.442918 2.042445 11 C 1.514891 2.488493 2.883389 2.406576 3.918949 12 H 2.245690 3.306110 3.880972 3.444607 4.942365 13 C 2.405601 2.871566 2.491273 1.515686 3.474078 14 H 3.443898 3.872379 3.317445 2.246546 4.250660 15 C 1.553726 2.483203 2.915361 2.538460 3.382834 16 H 2.182754 3.455186 3.936645 3.296583 4.456211 17 H 2.194465 2.711213 3.289740 3.288710 3.464002 18 C 2.539512 2.939432 2.484587 1.555340 2.792683 19 H 3.314131 3.355831 2.738069 2.198786 2.587969 20 H 3.272080 3.944563 3.456223 2.182423 3.795067 21 C 3.497984 2.353534 2.356067 3.479991 3.030799 22 H 4.329295 2.976722 2.986474 4.323606 3.329832 23 H 3.930613 3.131811 3.127961 3.897728 3.942458 6 7 8 9 10 6 H 0.000000 7 H 4.284925 0.000000 8 H 2.541669 4.818229 0.000000 9 O 2.045690 4.300444 2.737496 0.000000 10 O 3.132678 2.716419 4.338025 2.329515 0.000000 11 C 3.472698 3.354967 2.188845 2.866678 3.408854 12 H 4.235965 4.319689 2.459037 3.345690 4.204850 13 C 3.917730 2.190174 3.353733 3.352229 2.897947 14 H 4.942194 2.460873 4.318618 4.146935 3.391430 15 C 2.809946 3.518445 2.215095 3.766295 4.217313 16 H 3.797501 4.204083 2.519958 4.601147 5.165944 17 H 2.580337 4.205102 2.562958 4.072494 4.670189 18 C 3.441131 2.221207 3.515713 4.220042 3.769802 19 H 3.577806 2.558606 4.229635 4.723655 4.085207 20 H 4.506289 2.540245 4.171133 5.140265 4.602657 21 C 3.007601 4.002946 4.039799 1.435721 1.437495 22 H 3.290861 4.761165 4.779295 2.069350 2.065251 23 H 3.929254 4.352167 4.414220 2.056537 2.063145 11 12 13 14 15 11 C 0.000000 12 H 1.078169 0.000000 13 C 1.340291 2.160599 0.000000 14 H 2.160783 2.615847 1.078417 0.000000 15 C 2.478457 3.306500 2.870711 3.869802 0.000000 16 H 2.773873 3.344033 3.298230 4.159689 1.103759 17 H 3.446249 4.241044 3.871488 4.899803 1.103456 18 C 2.857496 3.859106 2.473724 3.293320 1.546379 19 H 3.873256 4.901791 3.444997 4.225637 2.195646 20 H 3.245757 4.105985 2.743056 3.299848 2.189985 21 C 3.513490 4.045920 3.494141 4.031103 4.644036 22 H 4.554210 5.089425 4.541596 5.085497 5.403953 23 H 3.545580 3.841285 3.515983 3.808163 5.195048 16 17 18 19 20 16 H 0.000000 17 H 1.765101 0.000000 18 C 2.189389 2.195593 0.000000 19 H 2.903944 2.331591 1.101696 0.000000 20 H 2.311917 2.928285 1.105409 1.764951 0.000000 21 C 5.541608 5.035303 4.645842 5.069721 5.525174 22 H 6.368472 5.618715 5.414608 5.668707 6.367158 23 H 5.964241 5.746345 5.185511 5.762336 5.927611 21 22 23 21 C 0.000000 22 H 1.099717 0.000000 23 H 1.099880 1.861793 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 -0.756725 1.304740 0.067719 2 6 0 0.444770 0.769630 -0.762308 3 6 0 0.441938 -0.782793 -0.746384 4 6 0 -0.737208 -1.300990 0.121423 5 1 0 0.452998 -1.243976 -1.751737 6 1 0 0.486184 1.210786 -1.775020 7 1 0 -0.707415 -2.405476 0.189300 8 1 0 -0.753339 2.411530 0.090958 9 8 0 1.674324 1.162619 -0.110433 10 8 0 1.689258 -1.166784 -0.127766 11 6 0 -0.682298 0.701370 1.455270 12 1 0 -0.628175 1.357483 2.309106 13 6 0 -0.661464 -0.638482 1.482544 14 1 0 -0.609653 -1.257724 2.363927 15 6 0 -2.034356 0.750719 -0.621327 16 1 0 -2.926812 1.152393 -0.110970 17 1 0 -2.089679 1.106864 -1.664262 18 6 0 -2.036212 -0.794741 -0.568057 19 1 0 -2.129108 -1.222830 -1.578920 20 1 0 -2.911566 -1.156725 0.001727 21 6 0 2.489454 0.002447 0.115084 22 1 0 3.318353 0.008407 -0.607598 23 1 0 2.782163 0.001184 1.175299 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0504509 1.1498166 1.0361579 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 387.0294467728 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder\Endo_Product_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004584 -0.000970 -0.000951 Ang= 0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111490137479 A.U. after 12 cycles NFock= 11 Conv=0.85D-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 0.000563502 -0.000041002 0.000174636 2 6 -0.002510676 -0.001028180 -0.000571996 3 6 0.000254906 0.001254124 0.000277114 4 6 -0.000476876 -0.000468653 -0.000031317 5 1 0.000024950 -0.000061679 -0.000119459 6 1 -0.000104156 0.000053253 0.000082607 7 1 -0.000338111 0.000070931 0.000161221 8 1 0.000294392 -0.000026280 -0.000172521 9 8 0.000821996 -0.001283106 0.001397410 10 8 0.001306288 -0.000271292 0.000303361 11 6 0.000621809 -0.001200672 -0.000895939 12 1 -0.000228812 -0.000062800 0.000249594 13 6 -0.000720402 0.001634283 0.001525036 14 1 0.000645633 -0.000262471 -0.000202431 15 6 0.000290131 -0.000016946 0.000279932 16 1 -0.000280485 0.000087024 -0.000029146 17 1 -0.000200157 0.000251757 -0.000020678 18 6 -0.000025524 0.000496196 -0.000793539 19 1 0.000279774 -0.000053058 0.000127407 20 1 0.000242211 -0.000267837 0.000019698 21 6 -0.000897776 0.001236688 -0.001686627 22 1 0.000305192 -0.000230880 -0.000245130 23 1 0.000132188 0.000190601 0.000170763 ------------------------------------------------------------------- Cartesian Forces: Max 0.002510676 RMS 0.000684916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001138537 RMS 0.000262630 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -2.47D-04 DEPred=-1.86D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-01 DXNew= 3.7361D+00 7.0116D-01 Trust test= 1.32D+00 RLast= 2.34D-01 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00093 0.00336 0.00723 0.00820 0.01291 Eigenvalues --- 0.01914 0.02504 0.02529 0.03192 0.03612 Eigenvalues --- 0.04165 0.04509 0.04621 0.04778 0.04934 Eigenvalues --- 0.05111 0.05143 0.05594 0.06741 0.06975 Eigenvalues --- 0.07622 0.07768 0.08001 0.08198 0.08333 Eigenvalues --- 0.08719 0.09058 0.09439 0.10018 0.10702 Eigenvalues --- 0.11549 0.12105 0.12375 0.15873 0.15994 Eigenvalues --- 0.16398 0.18180 0.20303 0.21233 0.21784 Eigenvalues --- 0.24197 0.26153 0.26794 0.27715 0.28479 Eigenvalues --- 0.29118 0.30052 0.31348 0.31462 0.31508 Eigenvalues --- 0.31615 0.33124 0.34963 0.36422 0.36970 Eigenvalues --- 0.37227 0.37229 0.37235 0.37303 0.37417 Eigenvalues --- 0.38109 0.52001 0.68910 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.22554916D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.74035 0.00000 0.00321 0.00331 0.25313 Iteration 1 RMS(Cart)= 0.05808840 RMS(Int)= 0.06585437 Iteration 2 RMS(Cart)= 0.06522230 RMS(Int)= 0.01764638 Iteration 3 RMS(Cart)= 0.02239395 RMS(Int)= 0.00660751 Iteration 4 RMS(Cart)= 0.00071880 RMS(Int)= 0.00657312 Iteration 5 RMS(Cart)= 0.00000252 RMS(Int)= 0.00657312 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00657312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93904 -0.00097 -0.00293 0.00754 0.00383 2.94287 R2 2.09200 -0.00008 0.00085 -0.00317 -0.00232 2.08968 R3 2.86273 -0.00016 0.00229 0.00405 0.00585 2.86858 R4 2.93612 0.00028 0.00042 -0.00370 -0.00209 2.93403 R5 2.93381 0.00114 0.00661 -0.00345 0.00331 2.93712 R6 2.08891 -0.00002 -0.00220 -0.00875 -0.01095 2.07796 R7 2.73272 -0.00003 -0.00097 -0.00947 -0.00766 2.72506 R8 2.93486 0.00022 -0.00127 0.00641 0.00448 2.93935 R9 2.09030 -0.00007 -0.00209 0.02448 0.02239 2.11269 R10 2.72930 0.00069 0.00349 -0.03832 -0.03613 2.69317 R11 2.09187 -0.00007 0.00076 -0.00021 0.00055 2.09242 R12 2.86423 -0.00057 0.00170 0.00296 0.00433 2.86856 R13 2.93917 -0.00069 -0.00042 -0.00892 -0.00839 2.93078 R14 2.71312 0.00110 0.00489 -0.02726 -0.02280 2.69032 R15 2.71647 0.00042 -0.00351 0.01260 0.00552 2.72199 R16 2.03744 -0.00003 -0.00001 0.00216 0.00215 2.03960 R17 2.53278 0.00103 -0.00173 -0.00805 -0.01078 2.52201 R18 2.03791 -0.00019 -0.00083 -0.00162 -0.00245 2.03546 R19 2.08580 0.00028 0.00173 -0.00250 -0.00077 2.08503 R20 2.08523 -0.00024 -0.00196 0.00868 0.00672 2.09195 R21 2.92223 0.00010 0.00111 0.00137 0.00561 2.92784 R22 2.08190 0.00027 0.00166 -0.00673 -0.00507 2.07683 R23 2.08892 -0.00035 -0.00166 0.00816 0.00650 2.09542 R24 2.07816 0.00038 0.00074 0.01740 0.01814 2.09631 R25 2.07847 -0.00012 -0.00300 -0.00093 -0.00393 2.07454 A1 1.93138 -0.00023 -0.00093 0.01809 0.01741 1.94879 A2 1.89002 0.00005 0.00533 -0.00831 -0.00160 1.88842 A3 1.85031 0.00009 0.00221 0.00505 0.00516 1.85547 A4 1.95932 0.00003 -0.00109 -0.01690 -0.01922 1.94010 A5 1.94800 0.00023 0.00219 -0.00145 0.00198 1.94998 A6 1.88029 -0.00017 -0.00759 0.00420 -0.00318 1.87711 A7 1.91469 0.00010 -0.00059 -0.00944 -0.00845 1.90625 A8 1.96120 -0.00002 -0.00012 0.01289 0.01065 1.97186 A9 1.89945 0.00023 -0.00063 0.00362 0.00982 1.90927 A10 1.99164 -0.00009 -0.00466 -0.00364 -0.00647 1.98517 A11 1.84281 -0.00024 -0.00145 0.00788 -0.00471 1.83810 A12 1.84697 0.00002 0.00775 -0.01118 -0.00065 1.84632 A13 1.91852 -0.00023 -0.00179 0.00428 0.00337 1.92189 A14 1.99058 -0.00008 -0.00272 0.00777 0.00818 1.99876 A15 1.84281 0.00007 -0.00950 0.01374 -0.00972 1.83309 A16 1.95664 0.00012 0.00767 -0.03807 -0.03280 1.92383 A17 1.90462 0.00023 -0.00142 0.05831 0.06502 1.96963 A18 1.84399 -0.00008 0.00667 -0.04072 -0.03014 1.81386 A19 1.92489 0.00013 0.00259 -0.03518 -0.03238 1.89251 A20 1.89442 0.00005 -0.00492 0.01327 0.01007 1.90449 A21 1.85230 0.00003 -0.00186 0.00493 0.00099 1.85329 A22 1.96028 -0.00007 -0.00002 0.00188 0.00041 1.96069 A23 1.95457 -0.00011 -0.00209 0.02604 0.02548 1.98005 A24 1.87293 -0.00002 0.00615 -0.01018 -0.00408 1.86885 A25 1.91128 0.00045 -0.00936 0.03971 -0.00895 1.90232 A26 1.91437 0.00009 -0.01210 0.04031 -0.02040 1.89396 A27 2.07767 -0.00015 -0.00168 -0.00432 -0.00885 2.06883 A28 2.00156 -0.00002 0.00094 0.00258 0.00425 2.00581 A29 2.20365 0.00018 0.00080 0.00412 0.00209 2.20574 A30 2.00194 -0.00005 -0.00055 -0.00479 -0.00415 1.99779 A31 2.07757 -0.00015 -0.00127 0.00389 -0.00010 2.07747 A32 2.20360 0.00021 0.00135 -0.00061 -0.00178 2.20181 A33 1.90716 0.00007 -0.00324 0.01488 0.01135 1.91851 A34 1.92335 0.00006 0.00491 -0.00944 -0.00472 1.91863 A35 1.91992 -0.00006 -0.00217 0.00523 0.00395 1.92387 A36 1.85358 -0.00003 -0.00085 0.00349 0.00273 1.85631 A37 1.92495 0.00000 -0.00121 -0.01217 -0.01403 1.91092 A38 1.93378 -0.00004 0.00249 -0.00194 0.00072 1.93450 A39 1.91725 0.00026 0.00083 -0.00898 -0.00734 1.90991 A40 1.92911 -0.00008 -0.00395 0.01349 0.00915 1.93826 A41 1.90317 -0.00011 0.00459 -0.00262 0.00183 1.90500 A42 1.93567 -0.00008 -0.00240 -0.00428 -0.00623 1.92944 A43 1.92408 -0.00006 0.00191 -0.00440 -0.00332 1.92076 A44 1.85348 0.00006 -0.00100 0.00735 0.00640 1.85988 A45 1.89093 -0.00023 -0.01205 0.03746 -0.01256 1.87838 A46 1.89688 -0.00021 0.00063 -0.01201 -0.00276 1.89412 A47 1.87909 0.00050 -0.00116 0.02601 0.03243 1.91152 A48 1.88911 -0.00003 0.01124 -0.06848 -0.04690 1.84221 A49 1.88605 0.00005 -0.00065 0.03663 0.04263 1.92868 A50 2.01847 -0.00010 0.00057 -0.01483 -0.01441 2.00406 D1 3.11341 -0.00009 -0.02443 0.03083 0.00405 3.11746 D2 -0.93452 -0.00014 -0.03114 0.02842 -0.00313 -0.93765 D3 1.10514 0.00002 -0.02203 0.02456 0.00887 1.11402 D4 0.95901 -0.00002 -0.02606 0.04583 0.01795 0.97696 D5 -3.08893 -0.00007 -0.03278 0.04342 0.01078 -3.07815 D6 -1.04926 0.00009 -0.02367 0.03955 0.02278 -1.02649 D7 -1.05475 0.00012 -0.02094 0.04238 0.01981 -1.03494 D8 1.18051 0.00006 -0.02766 0.03997 0.01263 1.19314 D9 -3.06301 0.00022 -0.01855 0.03610 0.02463 -3.03838 D10 2.13073 -0.00007 -0.00116 0.09219 0.09174 2.22247 D11 -0.98616 -0.00034 -0.00444 -0.00584 -0.00829 -0.99445 D12 -0.00673 0.00016 -0.00299 0.08616 0.08341 0.07668 D13 -3.12362 -0.00010 -0.00628 -0.01187 -0.01662 -3.14024 D14 -2.15837 -0.00003 0.00012 0.09606 0.09534 -2.06303 D15 1.00792 -0.00030 -0.00316 -0.00197 -0.00469 1.00324 D16 -3.07907 0.00001 -0.03144 0.03572 0.00475 -3.07432 D17 -1.04865 0.00005 -0.03160 0.04322 0.01198 -1.03667 D18 1.08850 0.00000 -0.02663 0.03800 0.01237 1.10087 D19 -0.97479 -0.00008 -0.02991 0.06007 0.03050 -0.94429 D20 1.05564 -0.00004 -0.03007 0.06758 0.03773 1.09336 D21 -3.09040 -0.00009 -0.02509 0.06235 0.03812 -3.05228 D22 1.18375 -0.00001 -0.03503 0.04080 0.00557 1.18932 D23 -3.06901 0.00003 -0.03519 0.04831 0.01279 -3.05622 D24 -0.93186 -0.00002 -0.03021 0.04308 0.01318 -0.91868 D25 -0.02466 0.00010 0.03640 -0.06322 -0.02717 -0.05183 D26 2.18979 0.00000 0.04311 -0.10491 -0.06214 2.12765 D27 -2.07674 -0.00009 0.04395 -0.14163 -0.10044 -2.17718 D28 -2.24293 0.00011 0.04063 -0.06988 -0.02947 -2.27240 D29 -0.02848 0.00002 0.04733 -0.11158 -0.06444 -0.09292 D30 1.98818 -0.00008 0.04817 -0.14829 -0.10274 1.88544 D31 2.01944 0.00028 0.03460 -0.05936 -0.02239 1.99704 D32 -2.04930 0.00019 0.04130 -0.10106 -0.05736 -2.10666 D33 -0.03264 0.00009 0.04215 -0.13777 -0.09566 -0.12830 D34 2.19998 -0.00033 0.01943 -0.27794 -0.25926 1.94073 D35 0.14562 -0.00043 0.02118 -0.27291 -0.25172 -0.10610 D36 -1.97189 -0.00022 0.02343 -0.26708 -0.24161 -2.21351 D37 -3.07951 -0.00017 -0.02391 0.05604 0.03512 -3.04440 D38 -0.92517 -0.00015 -0.02554 0.04447 0.02150 -0.90367 D39 1.08316 -0.00013 -0.02170 0.04150 0.02210 1.10526 D40 0.97031 0.00003 -0.02483 0.07186 0.04666 1.01697 D41 3.12465 0.00005 -0.02647 0.06030 0.03304 -3.12549 D42 -1.15020 0.00007 -0.02263 0.05732 0.03365 -1.11655 D43 -1.06625 -0.00008 -0.03694 0.10787 0.06391 -1.00233 D44 1.08809 -0.00006 -0.03858 0.09631 0.05030 1.13839 D45 3.09642 -0.00004 -0.03474 0.09334 0.05090 -3.13586 D46 -0.09174 0.00027 -0.09158 0.50180 0.40566 0.31392 D47 -2.15315 0.00039 -0.08390 0.46010 0.37316 -1.77999 D48 2.02308 0.00017 -0.09623 0.49739 0.39602 2.41910 D49 0.99912 -0.00018 -0.00412 -0.00343 -0.00956 0.98956 D50 -2.15539 0.00018 0.01503 -0.12193 -0.10797 -2.26336 D51 3.13206 -0.00004 -0.00427 -0.03742 -0.04319 3.08888 D52 -0.02244 0.00032 0.01489 -0.15592 -0.14160 -0.16404 D53 -0.99573 -0.00023 -0.00257 -0.01054 -0.01359 -1.00932 D54 2.13295 0.00012 0.01659 -0.12904 -0.11200 2.02095 D55 -1.05208 0.00002 -0.02711 0.03786 0.00933 -1.04275 D56 1.08951 0.00005 -0.03217 0.03542 0.00258 1.09209 D57 3.12077 0.00001 -0.03298 0.05048 0.01677 3.13753 D58 3.12973 -0.00009 -0.02790 0.06276 0.03380 -3.11966 D59 -1.01187 -0.00007 -0.03296 0.06032 0.02705 -0.98481 D60 1.01939 -0.00011 -0.03377 0.07538 0.04124 1.06063 D61 0.97084 0.00008 -0.03081 0.05070 0.01944 0.99028 D62 3.11242 0.00011 -0.03586 0.04826 0.01270 3.12512 D63 -1.13951 0.00007 -0.03668 0.06332 0.02688 -1.11262 D64 -0.20706 0.00061 -0.07920 0.59354 0.51019 0.30313 D65 1.84192 0.00033 -0.07220 0.52618 0.44691 2.28884 D66 -2.24282 0.00040 -0.07186 0.51709 0.44857 -1.79425 D67 0.18510 -0.00061 0.10861 -0.68781 -0.57705 -0.39195 D68 -1.86885 -0.00022 0.10864 -0.65654 -0.54330 -2.41215 D69 2.21637 -0.00011 0.10084 -0.61788 -0.52183 1.69454 D70 -0.01526 0.00025 0.01480 -0.01236 0.00238 -0.01288 D71 3.14034 -0.00013 -0.00608 0.11609 0.10898 -3.03387 D72 -3.13007 -0.00003 0.01126 -0.11851 -0.10662 3.04650 D73 0.02553 -0.00041 -0.00962 0.00994 -0.00002 0.02551 D74 -0.02909 0.00013 0.04372 -0.06055 -0.01698 -0.04607 D75 -2.16679 0.00010 0.04970 -0.06859 -0.01939 -2.18618 D76 2.06861 0.00012 0.05123 -0.07230 -0.02142 2.04719 D77 -2.13401 0.00007 0.04984 -0.07462 -0.02459 -2.15860 D78 2.01147 0.00004 0.05583 -0.08266 -0.02700 1.98447 D79 -0.03632 0.00006 0.05736 -0.08638 -0.02903 -0.06535 D80 2.10189 0.00013 0.05012 -0.07021 -0.01978 2.08212 D81 -0.03581 0.00010 0.05611 -0.07825 -0.02218 -0.05800 D82 -2.08360 0.00012 0.05764 -0.08196 -0.02422 -2.10781 Item Value Threshold Converged? Maximum Force 0.001139 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.785606 0.001800 NO RMS Displacement 0.136839 0.001200 NO Predicted change in Energy=-7.423784D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.162285 -1.168917 0.265140 2 6 0 -2.620366 -1.386767 0.279875 3 6 0 -1.915898 -0.037057 0.592490 4 6 0 -2.969458 1.100783 0.713768 5 1 0 -1.260088 -0.054717 1.497749 6 1 0 -2.309568 -2.211187 0.937806 7 1 0 -2.433945 2.062282 0.835305 8 1 0 -4.703931 -2.101713 0.021569 9 8 0 -2.175613 -1.751219 -1.042565 10 8 0 -1.006297 0.163558 -0.486152 11 6 0 -4.476890 -0.074540 -0.738678 12 1 0 -5.211960 -0.272497 -1.503787 13 6 0 -3.859426 1.087452 -0.515878 14 1 0 -4.020700 2.006254 -1.054377 15 6 0 -4.540777 -0.635516 1.673280 16 1 0 -5.635775 -0.524955 1.751622 17 1 0 -4.245424 -1.370103 2.446985 18 6 0 -3.863471 0.734648 1.927022 19 1 0 -3.276985 0.708881 2.856105 20 1 0 -4.634049 1.520595 2.061326 21 6 0 -1.400787 -0.685168 -1.581063 22 1 0 -0.457513 -1.104993 -1.986732 23 1 0 -2.004072 -0.122751 -2.305561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557302 0.000000 3 C 2.536636 1.554259 0.000000 4 C 2.603005 2.549124 1.555435 0.000000 5 H 3.344176 2.260074 1.117986 2.207205 0.000000 6 H 2.229656 1.099608 2.236306 3.384493 2.462785 7 H 3.708489 3.498456 2.175903 1.107261 2.509672 8 H 1.105811 2.217907 3.515948 3.707225 4.269585 9 O 2.448680 1.442039 2.383109 3.442210 3.188965 10 O 3.507163 2.365487 1.425163 2.484392 2.011944 11 C 1.517988 2.491199 2.886537 2.400694 3.917884 12 H 2.243767 3.337576 3.913290 3.439806 4.967287 13 C 2.406847 2.879280 2.504057 1.517975 3.480776 14 H 3.441349 3.905606 3.364147 2.247515 4.287415 15 C 1.552620 2.488762 2.901078 2.530699 3.336325 16 H 2.189860 3.464311 3.926718 3.290807 4.408198 17 H 2.192677 2.708774 3.262339 3.276798 3.397576 18 C 2.544543 2.959528 2.483857 1.550902 2.754083 19 H 3.320087 3.385240 2.744619 2.199493 2.548742 20 H 3.268382 3.959955 3.460073 2.182434 3.766011 21 C 3.356836 2.332960 2.325881 3.304028 3.145846 22 H 4.335937 3.145606 3.149565 4.297442 3.726770 23 H 3.515800 2.943133 2.900658 3.397845 3.875991 6 7 8 9 10 6 H 0.000000 7 H 4.276508 0.000000 8 H 2.566018 4.811846 0.000000 9 O 2.037494 4.258629 2.765433 0.000000 10 O 3.060325 2.718378 4.365975 2.311551 0.000000 11 C 3.474643 3.349187 2.176914 2.863472 3.487904 12 H 4.259551 4.317397 2.435331 3.408629 4.348946 13 C 3.923809 2.192712 3.342575 3.342256 2.999135 14 H 4.968257 2.468163 4.301146 4.186059 3.578412 15 C 2.828773 3.524068 2.214612 3.770227 4.218320 16 H 3.816979 4.217244 2.519441 4.613450 5.187847 17 H 2.594723 4.202408 2.574515 4.075086 4.631129 18 C 3.474350 2.235621 3.518817 4.224552 3.783252 19 H 3.625268 2.574110 4.239129 4.739698 4.077264 20 H 4.537809 2.576240 4.157717 5.136420 4.635923 21 C 3.082096 3.801938 3.935198 1.423657 1.440413 22 H 3.634101 4.679936 4.801956 2.064201 2.040128 23 H 3.869667 3.850221 4.076893 2.067968 2.094702 11 12 13 14 15 11 C 0.000000 12 H 1.079309 0.000000 13 C 1.334588 2.157493 0.000000 14 H 2.153480 2.610321 1.077120 0.000000 15 C 2.477159 3.267419 2.867973 3.832694 0.000000 16 H 2.783430 3.292574 3.301034 4.109637 1.103349 17 H 3.446812 4.212782 3.868737 4.869273 1.107010 18 C 2.852547 3.821415 2.468247 3.245064 1.549348 19 H 3.869882 4.869897 3.442793 4.186664 2.191723 20 H 3.226326 4.032269 2.725736 3.212424 2.192737 21 C 3.247289 3.834229 3.212741 3.792769 4.522472 22 H 4.332996 4.850881 4.306185 4.821353 5.503557 23 H 2.927844 3.309957 2.847788 3.188246 4.746470 16 17 18 19 20 16 H 0.000000 17 H 1.769428 0.000000 18 C 2.181382 2.201415 0.000000 19 H 2.882035 2.329684 1.099011 0.000000 20 H 2.298619 2.942090 1.108847 1.769796 0.000000 21 C 5.391436 4.978581 4.515235 5.015172 5.346622 22 H 6.412965 5.837499 5.504752 5.890044 6.381531 23 H 5.460015 5.400578 4.701835 5.380958 5.356031 21 22 23 21 C 0.000000 22 H 1.109317 0.000000 23 H 1.097799 1.859649 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 -0.744927 1.306072 -0.007610 2 6 0 0.443359 0.740192 -0.840044 3 6 0 0.436835 -0.811541 -0.751703 4 6 0 -0.701781 -1.288719 0.194464 5 1 0 0.363189 -1.332145 -1.738333 6 1 0 0.467729 1.124902 -1.869870 7 1 0 -0.618389 -2.386017 0.316980 8 1 0 -0.763888 2.411617 -0.022727 9 8 0 1.687904 1.150727 -0.238340 10 8 0 1.734265 -1.160053 -0.275989 11 6 0 -0.623293 0.779477 1.410908 12 1 0 -0.642438 1.486033 2.226579 13 6 0 -0.591883 -0.550570 1.516322 14 1 0 -0.603182 -1.115806 2.433147 15 6 0 -2.035579 0.700669 -0.622699 16 1 0 -2.923883 1.118258 -0.118798 17 1 0 -2.117081 0.989338 -1.688297 18 6 0 -2.030605 -0.840940 -0.468120 19 1 0 -2.168511 -1.326945 -1.444136 20 1 0 -2.880370 -1.162013 0.167768 21 6 0 2.334406 0.008920 0.314030 22 1 0 3.390811 0.003867 -0.024452 23 1 0 2.199471 0.002159 1.403483 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0319532 1.1717031 1.0629900 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 388.2447578437 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder\Endo_Product_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999728 0.023120 -0.001687 -0.002412 Ang= 2.67 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) = -0.111963284827 A.U. after 14 cycles NFock= 13 Conv=0.33D-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 0.001246541 0.001391244 -0.001663385 2 6 -0.008638010 0.001814758 0.001409268 3 6 -0.000740418 0.000599085 0.014126497 4 6 0.004246860 -0.000462757 -0.005662939 5 1 -0.002010163 -0.001439934 -0.003546157 6 1 0.000056493 -0.002796765 0.000149667 7 1 -0.002703109 0.001322156 0.001443517 8 1 0.001566075 -0.001495801 0.000766456 9 8 0.000006437 -0.008386012 0.003363038 10 8 0.002770614 0.001999789 -0.006687458 11 6 -0.007776151 -0.006218536 0.001782669 12 1 0.002355057 -0.000866274 -0.001808332 13 6 -0.000688798 0.008305276 0.007414115 14 1 0.003246200 -0.000015292 -0.002433081 15 6 0.000537496 0.000221481 0.002141101 16 1 -0.000475953 -0.001082630 -0.000602050 17 1 -0.000695664 0.001546867 -0.001124667 18 6 -0.002108228 -0.000060010 -0.001656522 19 1 0.001104574 0.000677653 0.000952545 20 1 0.001647011 -0.001285823 0.000220364 21 6 0.012069230 0.004849683 -0.010023469 22 1 -0.003939084 -0.000000446 0.000848018 23 1 -0.001077010 0.001382290 0.000590803 ------------------------------------------------------------------- Cartesian Forces: Max 0.014126497 RMS 0.003965453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010125021 RMS 0.001701301 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -4.73D-04 DEPred=-7.42D-04 R= 6.37D-01 TightC=F SS= 1.41D+00 RLast= 1.55D+00 DXNew= 3.7361D+00 4.6483D+00 Trust test= 6.37D-01 RLast= 1.55D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00145 0.00330 0.00737 0.00847 0.01512 Eigenvalues --- 0.01919 0.02504 0.02534 0.03209 0.03661 Eigenvalues --- 0.04161 0.04477 0.04577 0.04740 0.04940 Eigenvalues --- 0.05123 0.05210 0.05741 0.06585 0.07028 Eigenvalues --- 0.07575 0.07772 0.08022 0.08141 0.08336 Eigenvalues --- 0.08460 0.09044 0.09366 0.10080 0.10351 Eigenvalues --- 0.11627 0.12080 0.12413 0.15649 0.15894 Eigenvalues --- 0.16458 0.18101 0.20316 0.21298 0.21783 Eigenvalues --- 0.24107 0.26075 0.26766 0.27712 0.28466 Eigenvalues --- 0.29231 0.29958 0.31351 0.31470 0.31528 Eigenvalues --- 0.31665 0.33242 0.35355 0.36390 0.37019 Eigenvalues --- 0.37227 0.37230 0.37235 0.37369 0.37416 Eigenvalues --- 0.38499 0.53067 0.72797 RFO step: Lambda=-9.84414709D-04 EMin= 1.44663118D-03 Quartic linear search produced a step of -0.29291. Iteration 1 RMS(Cart)= 0.01829265 RMS(Int)= 0.00219429 Iteration 2 RMS(Cart)= 0.00043859 RMS(Int)= 0.00216263 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00216263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94287 -0.00169 -0.00112 -0.00002 -0.00091 2.94196 R2 2.08968 0.00033 0.00068 0.00034 0.00102 2.09070 R3 2.86858 -0.00063 -0.00171 0.00093 -0.00046 2.86813 R4 2.93403 0.00060 0.00061 -0.00346 -0.00327 2.93076 R5 2.93712 0.00265 -0.00097 0.00564 0.00482 2.94195 R6 2.07796 0.00220 0.00321 0.00078 0.00399 2.08195 R7 2.72506 0.00461 0.00224 0.00674 0.00805 2.73311 R8 2.93935 0.00109 -0.00131 0.00205 0.00096 2.94030 R9 2.11269 -0.00403 -0.00656 -0.00198 -0.00854 2.10415 R10 2.69317 0.01012 0.01058 0.00764 0.01883 2.71200 R11 2.09242 0.00000 -0.00016 0.00083 0.00067 2.09309 R12 2.86856 -0.00240 -0.00127 -0.00019 -0.00138 2.86718 R13 2.93078 0.00022 0.00246 0.00381 0.00590 2.93668 R14 2.69032 0.01013 0.00668 0.00381 0.01040 2.70072 R15 2.72199 0.00150 -0.00162 0.00168 0.00106 2.72305 R16 2.03960 -0.00016 -0.00063 -0.00011 -0.00074 2.03886 R17 2.52201 0.00783 0.00316 0.00180 0.00544 2.52745 R18 2.03546 0.00072 0.00072 0.00031 0.00102 2.03649 R19 2.08503 0.00032 0.00023 0.00006 0.00028 2.08531 R20 2.09195 -0.00200 -0.00197 -0.00129 -0.00326 2.08868 R21 2.92784 0.00091 -0.00164 0.00213 -0.00068 2.92716 R22 2.07683 0.00138 0.00149 0.00095 0.00244 2.07927 R23 2.09542 -0.00203 -0.00190 -0.00092 -0.00283 2.09259 R24 2.09631 -0.00366 -0.00531 -0.00162 -0.00693 2.08937 R25 2.07454 0.00091 0.00115 -0.00024 0.00091 2.07545 A1 1.94879 -0.00131 -0.00510 -0.00335 -0.00865 1.94014 A2 1.88842 0.00097 0.00047 0.00544 0.00549 1.89391 A3 1.85547 -0.00021 -0.00151 -0.00047 -0.00117 1.85430 A4 1.94010 0.00038 0.00563 0.00336 0.00936 1.94946 A5 1.94998 0.00074 -0.00058 -0.00047 -0.00161 1.94837 A6 1.87711 -0.00056 0.00093 -0.00454 -0.00355 1.87356 A7 1.90625 0.00054 0.00247 0.00143 0.00375 1.91000 A8 1.97186 -0.00074 -0.00312 -0.00169 -0.00416 1.96770 A9 1.90927 0.00141 -0.00288 0.01202 0.00670 1.91597 A10 1.98517 0.00039 0.00190 0.00161 0.00277 1.98794 A11 1.83810 -0.00077 0.00138 -0.00381 0.00117 1.83927 A12 1.84632 -0.00081 0.00019 -0.00938 -0.01003 1.83629 A13 1.92189 -0.00012 -0.00099 -0.00224 -0.00339 1.91851 A14 1.99876 -0.00065 -0.00240 0.00088 -0.00258 1.99619 A15 1.83309 -0.00011 0.00285 -0.00939 -0.00194 1.83115 A16 1.92383 0.00073 0.00961 0.00301 0.01336 1.93720 A17 1.96963 -0.00014 -0.01904 0.00839 -0.01358 1.95605 A18 1.81386 0.00025 0.00883 -0.00065 0.00698 1.82084 A19 1.89251 0.00129 0.00948 0.00380 0.01309 1.90560 A20 1.90449 0.00115 -0.00295 0.00012 -0.00336 1.90112 A21 1.85329 -0.00102 -0.00029 -0.00131 -0.00071 1.85258 A22 1.96069 -0.00048 -0.00012 -0.00078 -0.00043 1.96026 A23 1.98005 -0.00034 -0.00746 -0.00155 -0.00964 1.97041 A24 1.86885 -0.00058 0.00119 -0.00031 0.00088 1.86974 A25 1.90232 0.00246 0.00262 -0.00405 0.01133 1.91365 A26 1.89396 0.00197 0.00598 -0.00441 0.01784 1.91180 A27 2.06883 0.00050 0.00259 0.00172 0.00391 2.07274 A28 2.00581 -0.00072 -0.00124 0.00057 -0.00121 2.00459 A29 2.20574 0.00034 -0.00061 0.00113 0.00011 2.20586 A30 1.99779 -0.00039 0.00122 0.00013 0.00126 1.99904 A31 2.07747 -0.00017 0.00003 0.00031 0.00083 2.07830 A32 2.20181 0.00076 0.00052 -0.00001 0.00096 2.20277 A33 1.91851 -0.00067 -0.00332 -0.00286 -0.00625 1.91227 A34 1.91863 0.00021 0.00138 0.00012 0.00148 1.92011 A35 1.92387 -0.00002 -0.00116 -0.00061 -0.00163 1.92224 A36 1.85631 -0.00014 -0.00080 0.00000 -0.00078 1.85553 A37 1.91092 0.00115 0.00411 0.00286 0.00711 1.91803 A38 1.93450 -0.00054 -0.00021 0.00049 0.00006 1.93456 A39 1.90991 0.00091 0.00215 0.00129 0.00357 1.91349 A40 1.93826 -0.00061 -0.00268 -0.00152 -0.00424 1.93402 A41 1.90500 -0.00034 -0.00054 0.00164 0.00107 1.90607 A42 1.92944 -0.00003 0.00183 -0.00010 0.00151 1.93095 A43 1.92076 0.00009 0.00097 0.00025 0.00136 1.92212 A44 1.85988 -0.00007 -0.00188 -0.00160 -0.00344 1.85644 A45 1.87838 -0.00338 0.00368 -0.01932 -0.00349 1.87488 A46 1.89412 -0.00013 0.00081 -0.00094 -0.00268 1.89144 A47 1.91152 0.00057 -0.00950 0.00537 -0.00689 1.90463 A48 1.84221 0.00228 0.01374 0.00414 0.01479 1.85700 A49 1.92868 -0.00023 -0.01249 0.00514 -0.00986 1.91882 A50 2.00406 0.00062 0.00422 0.00371 0.00802 2.01208 D1 3.11746 0.00039 -0.00119 0.00191 0.00144 3.11890 D2 -0.93765 0.00077 0.00092 0.00391 0.00494 -0.93271 D3 1.11402 0.00024 -0.00260 -0.00090 -0.00575 1.10826 D4 0.97696 0.00009 -0.00526 -0.00386 -0.00844 0.96852 D5 -3.07815 0.00048 -0.00316 -0.00186 -0.00493 -3.08308 D6 -1.02649 -0.00005 -0.00667 -0.00667 -0.01563 -1.04211 D7 -1.03494 0.00038 -0.00580 -0.00097 -0.00637 -1.04131 D8 1.19314 0.00077 -0.00370 0.00103 -0.00287 1.19027 D9 -3.03838 0.00023 -0.00721 -0.00379 -0.01356 -3.05194 D10 2.22247 -0.00135 -0.02687 -0.02996 -0.05727 2.16520 D11 -0.99445 0.00023 0.00243 0.01589 0.01754 -0.97691 D12 0.07668 -0.00062 -0.02443 -0.03159 -0.05623 0.02045 D13 -3.14024 0.00097 0.00487 0.01425 0.01857 -3.12167 D14 -2.06303 -0.00140 -0.02793 -0.03010 -0.05771 -2.12074 D15 1.00324 0.00018 0.00137 0.01575 0.01710 1.02033 D16 -3.07432 0.00105 -0.00139 0.00347 0.00202 -3.07230 D17 -1.03667 0.00061 -0.00351 0.00185 -0.00173 -1.03840 D18 1.10087 0.00007 -0.00362 0.00215 -0.00175 1.09912 D19 -0.94429 -0.00026 -0.00893 -0.00124 -0.01030 -0.95458 D20 1.09336 -0.00070 -0.01105 -0.00286 -0.01405 1.07932 D21 -3.05228 -0.00124 -0.01117 -0.00257 -0.01407 -3.06635 D22 1.18932 0.00030 -0.00163 -0.00040 -0.00204 1.18728 D23 -3.05622 -0.00014 -0.00375 -0.00201 -0.00579 -3.06201 D24 -0.91868 -0.00068 -0.00386 -0.00172 -0.00581 -0.92449 D25 -0.05183 -0.00049 0.00796 -0.00161 0.00650 -0.04533 D26 2.12765 -0.00011 0.01820 0.00129 0.01967 2.14733 D27 -2.17718 -0.00019 0.02942 -0.00482 0.02562 -2.15155 D28 -2.27240 -0.00025 0.00863 -0.00176 0.00685 -2.26555 D29 -0.09292 0.00014 0.01887 0.00113 0.02002 -0.07289 D30 1.88544 0.00005 0.03009 -0.00497 0.02597 1.91141 D31 1.99704 0.00101 0.00656 0.01108 0.01682 2.01387 D32 -2.10666 0.00139 0.01680 0.01397 0.02999 -2.07666 D33 -0.12830 0.00130 0.02802 0.00787 0.03594 -0.09236 D34 1.94073 0.00012 0.07594 -0.06367 0.01260 1.95332 D35 -0.10610 -0.00079 0.07373 -0.06918 0.00425 -0.10185 D36 -2.21351 -0.00046 0.07077 -0.06459 0.00537 -2.20814 D37 -3.04440 -0.00050 -0.01029 -0.00107 -0.01234 -3.05674 D38 -0.90367 0.00042 -0.00630 0.00041 -0.00673 -0.91040 D39 1.10526 -0.00023 -0.00647 -0.00057 -0.00769 1.09757 D40 1.01697 -0.00011 -0.01367 -0.00279 -0.01641 1.00056 D41 -3.12549 0.00082 -0.00968 -0.00130 -0.01080 -3.13629 D42 -1.11655 0.00017 -0.00986 -0.00229 -0.01176 -1.12831 D43 -1.00233 -0.00080 -0.01872 -0.00906 -0.02529 -1.02762 D44 1.13839 0.00012 -0.01473 -0.00757 -0.01968 1.11871 D45 -3.13586 -0.00053 -0.01491 -0.00855 -0.02064 3.12668 D46 0.31392 -0.00025 -0.11882 0.05670 -0.06059 0.25333 D47 -1.77999 0.00004 -0.10930 0.06080 -0.04790 -1.82789 D48 2.41910 -0.00092 -0.11600 0.05320 -0.06116 2.35793 D49 0.98956 -0.00118 0.00280 0.01195 0.01557 1.00513 D50 -2.26336 0.00070 0.03163 0.01582 0.04795 -2.21541 D51 3.08888 0.00091 0.01265 0.01630 0.02948 3.11835 D52 -0.16404 0.00279 0.04148 0.02017 0.06185 -0.10219 D53 -1.00932 -0.00025 0.00398 0.01359 0.01761 -0.99171 D54 2.02095 0.00163 0.03281 0.01746 0.04998 2.07093 D55 -1.04275 0.00037 -0.00273 0.00065 -0.00173 -1.04448 D56 1.09209 0.00055 -0.00076 0.00040 -0.00021 1.09188 D57 3.13753 -0.00009 -0.00491 -0.00145 -0.00625 3.13129 D58 -3.11966 -0.00035 -0.00990 -0.00227 -0.01184 -3.13150 D59 -0.98481 -0.00017 -0.00792 -0.00252 -0.01032 -0.99514 D60 1.06063 -0.00081 -0.01208 -0.00437 -0.01636 1.04427 D61 0.99028 0.00091 -0.00569 0.00000 -0.00552 0.98475 D62 3.12512 0.00110 -0.00372 -0.00025 -0.00401 3.12112 D63 -1.11262 0.00045 -0.00787 -0.00210 -0.01004 -1.12266 D64 0.30313 0.00024 -0.14944 0.10506 -0.04324 0.25989 D65 2.28884 0.00112 -0.13090 0.09964 -0.02911 2.25973 D66 -1.79425 0.00219 -0.13139 0.10727 -0.02549 -1.81974 D67 -0.39195 0.00094 0.16902 -0.10103 0.06725 -0.32471 D68 -2.41215 0.00154 0.15914 -0.09304 0.06474 -2.34742 D69 1.69454 -0.00056 0.15285 -0.10333 0.05126 1.74580 D70 -0.01288 0.00022 -0.00070 -0.01849 -0.01918 -0.03206 D71 -3.03387 -0.00174 -0.03192 -0.02271 -0.05425 -3.08812 D72 3.04650 0.00196 0.03123 0.03157 0.06246 3.10896 D73 0.02551 0.00000 0.00001 0.02735 0.02740 0.05290 D74 -0.04607 0.00007 0.00497 -0.00242 0.00252 -0.04355 D75 -2.18618 0.00024 0.00568 -0.00132 0.00444 -2.18173 D76 2.04719 0.00028 0.00627 0.00055 0.00692 2.05412 D77 -2.15860 0.00018 0.00720 -0.00033 0.00674 -2.15186 D78 1.98447 0.00035 0.00791 0.00078 0.00867 1.99314 D79 -0.06535 0.00039 0.00850 0.00264 0.01115 -0.05420 D80 2.08212 -0.00004 0.00579 -0.00236 0.00332 2.08543 D81 -0.05800 0.00013 0.00650 -0.00125 0.00524 -0.05275 D82 -2.10781 0.00017 0.00709 0.00061 0.00772 -2.10009 Item Value Threshold Converged? Maximum Force 0.010125 0.000450 NO RMS Force 0.001701 0.000300 NO Maximum Displacement 0.079727 0.001800 NO RMS Displacement 0.018168 0.001200 NO Predicted change in Energy=-9.041159D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.169567 -1.162198 0.268618 2 6 0 -2.627575 -1.376289 0.279260 3 6 0 -1.919147 -0.025239 0.589825 4 6 0 -2.975774 1.109111 0.723038 5 1 0 -1.248206 -0.051741 1.478051 6 1 0 -2.317111 -2.204435 0.936204 7 1 0 -2.455155 2.077638 0.856162 8 1 0 -4.701587 -2.101730 0.027283 9 8 0 -2.176402 -1.751042 -1.042778 10 8 0 -1.033032 0.190537 -0.518252 11 6 0 -4.496446 -0.061454 -0.723887 12 1 0 -5.193533 -0.270825 -1.520313 13 6 0 -3.867026 1.098136 -0.504799 14 1 0 -3.997930 2.009326 -1.065114 15 6 0 -4.544643 -0.638961 1.679576 16 1 0 -5.640607 -0.535367 1.756001 17 1 0 -4.248179 -1.376397 2.447658 18 6 0 -3.866499 0.729406 1.938530 19 1 0 -3.272376 0.698757 2.864132 20 1 0 -4.634441 1.513369 2.086496 21 6 0 -1.384911 -0.697905 -1.596800 22 1 0 -0.437151 -1.131472 -1.965889 23 1 0 -1.977983 -0.158871 -2.347751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556820 0.000000 3 C 2.541700 1.556810 0.000000 4 C 2.605855 2.548606 1.555942 0.000000 5 H 3.351148 2.257030 1.113468 2.214072 0.000000 6 H 2.227896 1.101721 2.242153 3.385094 2.463787 7 H 3.712271 3.506018 2.186397 1.107616 2.525416 8 H 1.106349 2.211625 3.517136 3.711064 4.270014 9 O 2.457479 1.446299 2.389554 3.455079 3.178639 10 O 3.505268 2.373507 1.435128 2.481698 2.022430 11 C 1.517747 2.495551 2.893030 2.403384 3.924244 12 H 2.245736 3.323350 3.903153 3.443153 4.960221 13 C 2.408073 2.876415 2.500880 1.517245 3.480248 14 H 3.444832 3.891992 3.346583 2.247816 4.275122 15 C 1.550891 2.485899 2.908169 2.536153 3.354391 16 H 2.183846 3.459231 3.933124 3.297371 4.427679 17 H 2.190953 2.707085 3.271325 3.281932 3.419750 18 C 2.541381 2.953314 2.486096 1.554023 2.770865 19 H 3.317348 3.376855 2.743697 2.200147 2.565489 20 H 3.267942 3.955217 3.461237 2.184861 3.779731 21 C 3.383734 2.350323 2.349300 3.343321 3.144983 22 H 4.350275 3.146202 3.154637 4.323789 3.699237 23 H 3.557399 2.967366 2.941202 3.468877 3.896256 6 7 8 9 10 6 H 0.000000 7 H 4.285045 0.000000 8 H 2.553901 4.816702 0.000000 9 O 2.035125 4.282811 2.764882 0.000000 10 O 3.082238 2.733605 4.360091 2.313472 0.000000 11 C 3.478185 3.352483 2.183819 2.887733 3.478652 12 H 4.248191 4.319911 2.447300 3.394431 4.304272 13 C 3.922460 2.192035 3.349439 3.356403 2.975809 14 H 4.958448 2.464980 4.311524 4.178376 3.521032 15 C 2.822270 3.524753 2.212328 3.775779 4.224918 16 H 3.808343 4.217181 2.514700 4.616464 5.189307 17 H 2.588274 4.204540 2.567081 4.076244 4.646404 18 C 3.465931 2.231848 3.516471 4.230514 3.788758 19 H 3.613579 2.569262 4.234747 4.739896 4.088211 20 H 4.529377 2.565426 4.160986 5.146911 4.637321 21 C 3.091074 3.855656 3.950786 1.429159 1.440977 22 H 3.620448 4.725960 4.806199 2.064218 2.049009 23 H 3.883773 3.936334 4.102865 2.068171 2.088561 11 12 13 14 15 11 C 0.000000 12 H 1.078917 0.000000 13 C 1.337467 2.159849 0.000000 14 H 2.157101 2.614529 1.077663 0.000000 15 C 2.472342 3.285708 2.871962 3.853005 0.000000 16 H 2.771920 3.317242 3.305320 4.139148 1.103499 17 H 3.442297 4.226202 3.871123 4.885214 1.105284 18 C 2.847939 3.837327 2.470995 3.267621 1.548988 19 H 3.866542 4.884086 3.444243 4.205116 2.193474 20 H 3.224494 4.062635 2.734255 3.253270 2.192298 21 C 3.293736 3.833256 3.252556 3.799954 4.552145 22 H 4.377829 4.854114 4.343959 4.832717 5.513935 23 H 2.998179 3.322190 2.923186 3.228996 4.799749 16 17 18 19 20 16 H 0.000000 17 H 1.767647 0.000000 18 C 2.186419 2.199840 0.000000 19 H 2.891287 2.330645 1.100301 0.000000 20 H 2.306278 2.937751 1.107351 1.767352 0.000000 21 C 5.420206 5.001629 4.549071 5.041140 5.386636 22 H 6.425244 5.836379 5.519763 5.892143 6.405799 23 H 5.513378 5.443538 4.767361 5.438263 5.432835 21 22 23 21 C 0.000000 22 H 1.105648 0.000000 23 H 1.098281 1.861702 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 -0.747624 1.305578 0.022411 2 6 0 0.436286 0.752540 -0.823870 3 6 0 0.431760 -0.803205 -0.766466 4 6 0 -0.710614 -1.295946 0.167956 5 1 0 0.375221 -1.299576 -1.761568 6 1 0 0.456156 1.161409 -1.846719 7 1 0 -0.648184 -2.397117 0.269632 8 1 0 -0.757593 2.411880 0.020243 9 8 0 1.692201 1.154709 -0.229968 10 8 0 1.729007 -1.158193 -0.265742 11 6 0 -0.635748 0.748240 1.429683 12 1 0 -0.598205 1.436980 2.259315 13 6 0 -0.594022 -0.586506 1.504045 14 1 0 -0.562522 -1.173101 2.407522 15 6 0 -2.039768 0.720924 -0.605129 16 1 0 -2.922067 1.136385 -0.088748 17 1 0 -2.122374 1.034255 -1.661846 18 6 0 -2.038466 -0.823533 -0.486738 19 1 0 -2.174164 -1.288294 -1.474790 20 1 0 -2.890922 -1.158754 0.135493 21 6 0 2.365558 0.007650 0.292852 22 1 0 3.403534 0.009203 -0.088017 23 1 0 2.267285 0.000157 1.386701 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0324552 1.1646461 1.0556059 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 387.7517368907 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder\Endo_Product_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.009119 -0.001275 0.000711 Ang= -1.06 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) = -0.113038882273 A.U. after 12 cycles NFock= 11 Conv=0.48D-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 0.000813835 0.001436645 -0.001699772 2 6 -0.004627704 0.002519329 -0.001359809 3 6 -0.000979154 -0.000892691 0.005104565 4 6 0.002515321 -0.001182706 -0.003421443 5 1 -0.001154776 -0.000671639 -0.002870962 6 1 -0.000064050 -0.001712102 0.000013525 7 1 -0.001927157 0.000429681 0.000982650 8 1 0.001024312 -0.000823588 0.000118158 9 8 -0.000138235 -0.005780402 0.004052105 10 8 0.002108759 0.001216580 -0.002497964 11 6 -0.001167819 -0.005192173 -0.001108988 12 1 0.000566097 -0.000161929 -0.000175694 13 6 -0.001696380 0.005116374 0.005792820 14 1 0.002171995 -0.000218151 -0.001419693 15 6 0.000520156 0.000672344 0.002216586 16 1 -0.000436090 -0.000411107 -0.000127343 17 1 -0.000476285 0.001027989 -0.000371763 18 6 -0.000784212 -0.000072903 -0.001538559 19 1 0.000768568 0.000391409 0.000497017 20 1 0.001154695 -0.000875766 -0.000068898 21 6 0.005099181 0.003955976 -0.003199227 22 1 -0.002671757 0.000186414 0.000801080 23 1 -0.000619301 0.001042417 0.000281610 ------------------------------------------------------------------- Cartesian Forces: Max 0.005792820 RMS 0.002213750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005519246 RMS 0.000888137 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 DE= -1.08D-03 DEPred=-9.04D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 5.0454D+00 7.6810D-01 Trust test= 1.19D+00 RLast= 2.56D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00171 0.00321 0.00702 0.00857 0.01404 Eigenvalues --- 0.01918 0.02395 0.02556 0.03148 0.03653 Eigenvalues --- 0.04154 0.04459 0.04613 0.04719 0.04933 Eigenvalues --- 0.05063 0.05116 0.05478 0.06575 0.06972 Eigenvalues --- 0.07539 0.07682 0.07865 0.08179 0.08367 Eigenvalues --- 0.08495 0.09034 0.09419 0.09898 0.10409 Eigenvalues --- 0.11512 0.12052 0.12302 0.15763 0.16005 Eigenvalues --- 0.16412 0.18100 0.20415 0.21330 0.22454 Eigenvalues --- 0.24334 0.26113 0.26745 0.27970 0.28427 Eigenvalues --- 0.29448 0.29977 0.30999 0.31359 0.31492 Eigenvalues --- 0.31532 0.33598 0.34894 0.36572 0.36949 Eigenvalues --- 0.37109 0.37227 0.37232 0.37263 0.37472 Eigenvalues --- 0.37672 0.49249 0.65231 RFO step: Lambda=-9.83549350D-04 EMin= 1.71102767D-03 Quartic linear search produced a step of 0.43541. Iteration 1 RMS(Cart)= 0.03471681 RMS(Int)= 0.00120411 Iteration 2 RMS(Cart)= 0.00144236 RMS(Int)= 0.00039419 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00039419 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94196 -0.00221 -0.00040 -0.00343 -0.00389 2.93807 R2 2.09070 0.00018 0.00044 0.00067 0.00111 2.09181 R3 2.86813 -0.00121 -0.00020 -0.00282 -0.00292 2.86520 R4 2.93076 0.00148 -0.00142 0.00307 0.00169 2.93245 R5 2.94195 0.00055 0.00210 0.00378 0.00563 2.94758 R6 2.08195 0.00128 0.00174 0.00104 0.00278 2.08473 R7 2.73311 -0.00047 0.00350 -0.00410 -0.00080 2.73231 R8 2.94030 -0.00049 0.00042 -0.00317 -0.00283 2.93748 R9 2.10415 -0.00297 -0.00372 -0.00727 -0.01099 2.09316 R10 2.71200 0.00305 0.00820 0.00207 0.01045 2.72244 R11 2.09309 -0.00041 0.00029 -0.00083 -0.00054 2.09255 R12 2.86718 -0.00205 -0.00060 -0.00236 -0.00300 2.86418 R13 2.93668 -0.00097 0.00257 -0.00236 0.00026 2.93693 R14 2.70072 0.00552 0.00453 0.00840 0.01284 2.71356 R15 2.72305 -0.00070 0.00046 -0.00565 -0.00502 2.71803 R16 2.03886 -0.00020 -0.00032 -0.00029 -0.00061 2.03825 R17 2.52745 0.00415 0.00237 0.00341 0.00584 2.53329 R18 2.03649 0.00029 0.00045 0.00064 0.00109 2.03757 R19 2.08531 0.00039 0.00012 0.00107 0.00119 2.08650 R20 2.08868 -0.00107 -0.00142 -0.00142 -0.00284 2.08585 R21 2.92716 -0.00033 -0.00030 -0.00223 -0.00239 2.92477 R22 2.07927 0.00082 0.00106 0.00185 0.00291 2.08218 R23 2.09259 -0.00143 -0.00123 -0.00196 -0.00319 2.08940 R24 2.08937 -0.00263 -0.00302 -0.00544 -0.00846 2.08091 R25 2.07545 0.00065 0.00040 0.00075 0.00114 2.07659 A1 1.94014 -0.00066 -0.00377 -0.00485 -0.00862 1.93153 A2 1.89391 0.00011 0.00239 0.00054 0.00306 1.89698 A3 1.85430 -0.00019 -0.00051 0.00026 -0.00045 1.85385 A4 1.94946 0.00011 0.00407 0.00419 0.00815 1.95761 A5 1.94837 0.00051 -0.00070 -0.00024 -0.00086 1.94751 A6 1.87356 0.00013 -0.00154 0.00008 -0.00140 1.87216 A7 1.91000 0.00053 0.00163 0.00160 0.00329 1.91330 A8 1.96770 -0.00028 -0.00181 -0.00092 -0.00286 1.96484 A9 1.91597 0.00017 0.00292 0.01341 0.01686 1.93283 A10 1.98794 0.00004 0.00121 0.00413 0.00548 1.99342 A11 1.83927 -0.00009 0.00051 -0.00355 -0.00405 1.83522 A12 1.83629 -0.00040 -0.00437 -0.01476 -0.01885 1.81744 A13 1.91851 -0.00014 -0.00148 -0.00227 -0.00380 1.91471 A14 1.99619 -0.00051 -0.00112 0.00161 0.00063 1.99681 A15 1.83115 0.00098 -0.00084 -0.00306 -0.00470 1.82645 A16 1.93720 0.00063 0.00582 0.00831 0.01402 1.95121 A17 1.95605 -0.00066 -0.00591 -0.00057 -0.00599 1.95006 A18 1.82084 -0.00034 0.00304 -0.00482 -0.00160 1.81924 A19 1.90560 0.00088 0.00570 0.00805 0.01376 1.91937 A20 1.90112 0.00034 -0.00147 -0.00082 -0.00219 1.89893 A21 1.85258 -0.00035 -0.00031 -0.00081 -0.00122 1.85136 A22 1.96026 -0.00022 -0.00019 -0.00005 -0.00035 1.95991 A23 1.97041 -0.00067 -0.00420 -0.00910 -0.01320 1.95721 A24 1.86974 0.00003 0.00038 0.00272 0.00308 1.87282 A25 1.91365 -0.00011 0.00493 -0.01011 -0.00815 1.90550 A26 1.91180 -0.00068 0.00777 -0.01083 -0.00498 1.90682 A27 2.07274 0.00025 0.00170 0.00076 0.00146 2.07419 A28 2.00459 -0.00056 -0.00053 -0.00187 -0.00260 2.00199 A29 2.20586 0.00031 0.00005 0.00111 0.00015 2.20601 A30 1.99904 -0.00021 0.00055 0.00112 0.00175 2.00079 A31 2.07830 -0.00023 0.00036 -0.00111 -0.00129 2.07701 A32 2.20277 0.00054 0.00042 0.00195 0.00184 2.20461 A33 1.91227 -0.00006 -0.00272 -0.00025 -0.00295 1.90932 A34 1.92011 0.00046 0.00064 0.00194 0.00262 1.92273 A35 1.92224 -0.00053 -0.00071 -0.00155 -0.00235 1.91989 A36 1.85553 -0.00021 -0.00034 -0.00131 -0.00167 1.85386 A37 1.91803 0.00068 0.00310 0.00173 0.00484 1.92287 A38 1.93456 -0.00032 0.00003 -0.00052 -0.00046 1.93410 A39 1.91349 0.00086 0.00156 0.00224 0.00371 1.91720 A40 1.93402 -0.00051 -0.00185 -0.00203 -0.00387 1.93014 A41 1.90607 -0.00039 0.00047 -0.00028 0.00021 1.90628 A42 1.93095 -0.00005 0.00066 0.00107 0.00180 1.93275 A43 1.92212 -0.00003 0.00059 0.00084 0.00140 1.92352 A44 1.85644 0.00007 -0.00150 -0.00197 -0.00349 1.85295 A45 1.87488 -0.00027 -0.00152 -0.01273 -0.01614 1.85874 A46 1.89144 -0.00080 -0.00117 -0.01169 -0.01230 1.87914 A47 1.90463 0.00041 -0.00300 0.00926 0.00650 1.91113 A48 1.85700 0.00047 0.00644 0.00232 0.00911 1.86611 A49 1.91882 -0.00036 -0.00429 0.00324 -0.00070 1.91812 A50 2.01208 0.00049 0.00349 0.00767 0.01112 2.02320 D1 3.11890 0.00011 0.00063 -0.00256 -0.00214 3.11676 D2 -0.93271 0.00039 0.00215 0.00352 0.00562 -0.92709 D3 1.10826 -0.00018 -0.00250 -0.00670 -0.00873 1.09954 D4 0.96852 0.00033 -0.00367 -0.00502 -0.00880 0.95972 D5 -3.08308 0.00061 -0.00215 0.00106 -0.00105 -3.08413 D6 -1.04211 0.00004 -0.00680 -0.00916 -0.01539 -1.05750 D7 -1.04131 0.00023 -0.00277 -0.00550 -0.00842 -1.04973 D8 1.19027 0.00050 -0.00125 0.00057 -0.00066 1.18961 D9 -3.05194 -0.00006 -0.00590 -0.00964 -0.01501 -3.06695 D10 2.16520 -0.00051 -0.02493 -0.01659 -0.04147 2.12374 D11 -0.97691 -0.00050 0.00764 -0.00396 0.00383 -0.97308 D12 0.02045 0.00017 -0.02448 -0.01359 -0.03808 -0.01764 D13 -3.12167 0.00018 0.00809 -0.00096 0.00722 -3.11445 D14 -2.12074 -0.00061 -0.02513 -0.01598 -0.04119 -2.16193 D15 1.02033 -0.00060 0.00744 -0.00335 0.00411 1.02444 D16 -3.07230 0.00030 0.00088 -0.00825 -0.00733 -3.07963 D17 -1.03840 0.00028 -0.00075 -0.00886 -0.00956 -1.04796 D18 1.09912 -0.00016 -0.00076 -0.00925 -0.00996 1.08916 D19 -0.95458 -0.00033 -0.00448 -0.01416 -0.01864 -0.97322 D20 1.07932 -0.00035 -0.00612 -0.01477 -0.02087 1.05845 D21 -3.06635 -0.00080 -0.00613 -0.01516 -0.02126 -3.08762 D22 1.18728 0.00021 -0.00089 -0.00903 -0.00997 1.17731 D23 -3.06201 0.00019 -0.00252 -0.00964 -0.01220 -3.07421 D24 -0.92449 -0.00026 -0.00253 -0.01003 -0.01259 -0.93709 D25 -0.04533 -0.00008 0.00283 0.00996 0.01284 -0.03249 D26 2.14733 0.00026 0.00857 0.02048 0.02905 2.17637 D27 -2.15155 0.00021 0.01116 0.01360 0.02457 -2.12698 D28 -2.26555 -0.00018 0.00298 0.00665 0.00964 -2.25591 D29 -0.07289 0.00016 0.00872 0.01718 0.02585 -0.04705 D30 1.91141 0.00011 0.01131 0.01029 0.02137 1.93278 D31 2.01387 0.00034 0.00732 0.02454 0.03207 2.04593 D32 -2.07666 0.00068 0.01306 0.03506 0.04827 -2.02839 D33 -0.09236 0.00062 0.01565 0.02818 0.04380 -0.04856 D34 1.95332 -0.00013 0.00548 -0.09391 -0.08840 1.86492 D35 -0.10185 -0.00079 0.00185 -0.10055 -0.09853 -0.20038 D36 -2.20814 -0.00061 0.00234 -0.09646 -0.09400 -2.30214 D37 -3.05674 -0.00060 -0.00537 -0.01175 -0.01700 -3.07374 D38 -0.91040 -0.00010 -0.00293 -0.00723 -0.01004 -0.92045 D39 1.09757 -0.00008 -0.00335 -0.00488 -0.00814 1.08943 D40 1.00056 -0.00030 -0.00714 -0.01837 -0.02553 0.97503 D41 -3.13629 0.00020 -0.00470 -0.01385 -0.01857 3.12833 D42 -1.12831 0.00022 -0.00512 -0.01150 -0.01667 -1.14498 D43 -1.02762 0.00013 -0.01101 -0.01732 -0.02873 -1.05635 D44 1.11871 0.00063 -0.00857 -0.01279 -0.02176 1.09695 D45 3.12668 0.00064 -0.00899 -0.01044 -0.01986 3.10682 D46 0.25333 0.00007 -0.02638 0.05400 0.02751 0.28084 D47 -1.82789 -0.00002 -0.02086 0.05891 0.03804 -1.78985 D48 2.35793 -0.00022 -0.02663 0.05221 0.02537 2.38330 D49 1.00513 -0.00080 0.00678 -0.00162 0.00505 1.01018 D50 -2.21541 0.00055 0.02088 0.02365 0.04443 -2.17098 D51 3.11835 0.00039 0.01283 0.00793 0.02068 3.13904 D52 -0.10219 0.00174 0.02693 0.03320 0.06006 -0.04213 D53 -0.99171 -0.00058 0.00767 -0.00167 0.00597 -0.98575 D54 2.07093 0.00078 0.02176 0.02360 0.04535 2.11628 D55 -1.04448 0.00021 -0.00075 -0.01063 -0.01146 -1.05594 D56 1.09188 0.00040 -0.00009 -0.00912 -0.00926 1.08262 D57 3.13129 -0.00004 -0.00272 -0.01287 -0.01562 3.11567 D58 -3.13150 -0.00026 -0.00515 -0.01477 -0.01998 3.13170 D59 -0.99514 -0.00007 -0.00449 -0.01326 -0.01778 -1.01292 D60 1.04427 -0.00051 -0.00712 -0.01701 -0.02415 1.02012 D61 0.98475 0.00044 -0.00240 -0.01068 -0.01311 0.97164 D62 3.12112 0.00063 -0.00174 -0.00916 -0.01091 3.11021 D63 -1.12266 0.00019 -0.00437 -0.01291 -0.01727 -1.13993 D64 0.25989 0.00097 -0.01883 0.13666 0.11766 0.37755 D65 2.25973 0.00098 -0.01268 0.12708 0.11425 2.37398 D66 -1.81974 0.00133 -0.01110 0.13496 0.12415 -1.69558 D67 -0.32471 -0.00024 0.02928 -0.11761 -0.08797 -0.41268 D68 -2.34742 0.00058 0.02819 -0.09917 -0.07053 -2.41795 D69 1.74580 -0.00010 0.02232 -0.11214 -0.08992 1.65587 D70 -0.03206 0.00074 -0.00835 0.00712 -0.00122 -0.03328 D71 -3.08812 -0.00068 -0.02362 -0.02010 -0.04380 -3.13192 D72 3.10896 0.00075 0.02720 0.02087 0.04808 -3.12614 D73 0.05290 -0.00067 0.01193 -0.00634 0.00550 0.05840 D74 -0.04355 0.00009 0.00110 0.01407 0.01515 -0.02840 D75 -2.18173 0.00018 0.00194 0.01441 0.01632 -2.16542 D76 2.05412 0.00013 0.00302 0.01567 0.01865 2.07277 D77 -2.15186 0.00007 0.00293 0.01426 0.01721 -2.13465 D78 1.99314 0.00015 0.00377 0.01460 0.01838 2.01152 D79 -0.05420 0.00011 0.00485 0.01586 0.02072 -0.03348 D80 2.08543 0.00009 0.00144 0.01512 0.01656 2.10199 D81 -0.05275 0.00018 0.00228 0.01546 0.01773 -0.03503 D82 -2.10009 0.00013 0.00336 0.01672 0.02006 -2.08003 Item Value Threshold Converged? Maximum Force 0.005519 0.000450 NO RMS Force 0.000888 0.000300 NO Maximum Displacement 0.220934 0.001800 NO RMS Displacement 0.034868 0.001200 NO Predicted change in Energy=-6.598373D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.160707 -1.163762 0.266768 2 6 0 -2.621279 -1.379055 0.299867 3 6 0 -1.909366 -0.024886 0.603766 4 6 0 -2.967358 1.107175 0.727854 5 1 0 -1.230360 -0.050919 1.478503 6 1 0 -2.323540 -2.206313 0.966221 7 1 0 -2.462837 2.081990 0.874046 8 1 0 -4.682491 -2.110092 0.026951 9 8 0 -2.132143 -1.779661 -1.000449 10 8 0 -1.032161 0.185658 -0.519475 11 6 0 -4.476589 -0.067480 -0.731854 12 1 0 -5.133017 -0.289833 -1.558307 13 6 0 -3.844687 1.093420 -0.507998 14 1 0 -3.937724 1.994274 -1.093148 15 6 0 -4.554639 -0.634790 1.671417 16 1 0 -5.651744 -0.523513 1.726913 17 1 0 -4.279897 -1.371376 2.446202 18 6 0 -3.866068 0.725635 1.937049 19 1 0 -3.272316 0.687910 2.864458 20 1 0 -4.625391 1.514730 2.089540 21 6 0 -1.425609 -0.681364 -1.597543 22 1 0 -0.500460 -1.080914 -2.041432 23 1 0 -2.094897 -0.144480 -2.284099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554762 0.000000 3 C 2.545416 1.559791 0.000000 4 C 2.606499 2.546426 1.554446 0.000000 5 H 3.360603 2.255611 1.107651 2.218516 0.000000 6 H 2.225158 1.103192 2.249787 3.383862 2.470465 7 H 3.713011 3.511925 2.195064 1.107329 2.536467 8 H 1.106937 2.203972 3.517246 3.712647 4.273686 9 O 2.469867 1.445877 2.387964 3.466762 3.153880 10 O 3.496700 2.375909 1.440655 2.479921 2.021674 11 C 1.516199 2.495367 2.894188 2.405897 3.927334 12 H 2.245003 3.308784 3.890589 3.445031 4.950760 13 C 2.407280 2.874457 2.496415 1.515660 3.477125 14 H 3.445618 3.879803 3.327274 2.246019 4.257466 15 C 1.551784 2.484544 2.917075 2.538545 3.380672 16 H 2.182919 3.457186 3.938969 3.295935 4.453502 17 H 2.192543 2.712532 3.290445 3.289178 3.461174 18 C 2.538991 2.942718 2.483870 1.554158 2.785724 19 H 3.311484 3.357577 2.734307 2.198604 2.576106 20 H 3.273034 3.948847 3.457562 2.183888 3.788253 21 C 3.345015 2.348737 2.347498 3.314111 3.146051 22 H 4.328055 3.173081 3.177623 4.306073 3.739463 23 H 3.437067 2.911724 2.896288 3.376342 3.861780 6 7 8 9 10 6 H 0.000000 7 H 4.291555 0.000000 8 H 2.540893 4.818504 0.000000 9 O 2.021499 4.305280 2.769298 0.000000 10 O 3.097819 2.754053 4.346718 2.302993 0.000000 11 C 3.477598 3.354748 2.188708 2.915499 3.460241 12 H 4.235481 4.321082 2.455476 3.396475 4.257028 13 C 3.921154 2.190166 3.354187 3.380815 2.955413 14 H 4.948891 2.460251 4.319157 4.184651 3.470229 15 C 2.818650 3.520273 2.212945 3.783924 4.228592 16 H 3.806233 4.205372 2.519237 4.626446 5.185531 17 H 2.591293 4.207032 2.561359 4.081538 4.665554 18 C 3.452278 2.222326 3.515162 4.232246 3.789079 19 H 3.588873 2.561338 4.227156 4.725083 4.089200 20 H 4.517358 2.544769 4.170955 5.159199 4.635159 21 C 3.115227 3.849769 3.909927 1.435956 1.438318 22 H 3.692713 4.728097 4.777740 2.057738 2.050186 23 H 3.855907 3.881549 3.987509 2.079173 2.086216 11 12 13 14 15 11 C 0.000000 12 H 1.078593 0.000000 13 C 1.340560 2.162483 0.000000 14 H 2.161421 2.619589 1.078237 0.000000 15 C 2.470554 3.299186 2.870642 3.864631 0.000000 16 H 2.763058 3.334120 3.297689 4.150887 1.104130 17 H 3.440766 4.234813 3.871940 4.896088 1.103782 18 C 2.850405 3.854069 2.472646 3.285829 1.547723 19 H 3.867085 4.896840 3.444634 4.220426 2.194820 20 H 3.238177 4.101331 2.744851 3.291254 2.190951 21 C 3.230287 3.728232 3.192006 3.704615 4.525383 22 H 4.307163 4.724385 4.273523 4.708589 5.515491 23 H 2.843915 3.126992 2.783648 3.064090 4.683678 16 17 18 19 20 16 H 0.000000 17 H 1.765846 0.000000 18 C 2.189330 2.197259 0.000000 19 H 2.902280 2.330411 1.101840 0.000000 20 H 2.310699 2.928512 1.105665 1.764920 0.000000 21 C 5.379326 4.997495 4.519827 5.019431 5.353132 22 H 6.406782 5.874299 5.515366 5.905902 6.388846 23 H 5.374295 5.353060 4.659640 5.346665 5.318373 21 22 23 21 C 0.000000 22 H 1.101171 0.000000 23 H 1.098885 1.864946 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 -0.738967 1.304713 0.055947 2 6 0 0.426975 0.765931 -0.820168 3 6 0 0.425670 -0.793614 -0.792455 4 6 0 -0.710960 -1.300312 0.139014 5 1 0 0.381116 -1.269143 -1.791844 6 1 0 0.430614 1.200464 -1.834170 7 1 0 -0.672044 -2.404193 0.217181 8 1 0 -0.738649 2.411572 0.069032 9 8 0 1.705128 1.152662 -0.265799 10 8 0 1.727262 -1.150115 -0.288218 11 6 0 -0.613048 0.716214 1.447592 12 1 0 -0.520993 1.384856 2.288905 13 6 0 -0.575164 -0.623194 1.488198 14 1 0 -0.497368 -1.233249 2.373848 15 6 0 -2.044405 0.741552 -0.565916 16 1 0 -2.914754 1.145367 -0.019537 17 1 0 -2.148379 1.086290 -1.609314 18 6 0 -2.040339 -0.804555 -0.495321 19 1 0 -2.177970 -1.241250 -1.497522 20 1 0 -2.890287 -1.161266 0.115285 21 6 0 2.330551 0.002796 0.324643 22 1 0 3.390054 0.007690 0.024630 23 1 0 2.137670 -0.004695 1.406442 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0292030 1.1703639 1.0619988 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 388.0766945844 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder\Endo_Product_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.009615 -0.002421 0.001073 Ang= -1.14 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) = -0.113815283406 A.U. after 13 cycles NFock= 12 Conv=0.34D-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 -0.000171740 0.001000115 -0.000397217 2 6 -0.001649122 0.001464683 -0.001167267 3 6 -0.001320999 -0.001292737 0.000565141 4 6 0.000946729 -0.000829003 -0.001129958 5 1 -0.000153816 -0.000249898 -0.001025466 6 1 -0.000208284 -0.000768829 0.000676795 7 1 -0.000761570 0.000117728 0.000312232 8 1 0.000370021 -0.000178037 -0.000205251 9 8 0.000075204 -0.002490478 0.001694334 10 8 0.001912732 0.001813677 -0.000027087 11 6 0.002813779 -0.002699077 -0.002257780 12 1 -0.000804615 0.000470320 0.000739162 13 6 -0.002527783 0.002036368 0.003096901 14 1 0.000870464 -0.000314295 -0.000506975 15 6 0.000269311 0.000445632 0.001389182 16 1 -0.000129365 -0.000061600 -0.000039760 17 1 -0.000202107 0.000428758 -0.000019794 18 6 -0.000441970 -0.000004221 -0.000445859 19 1 0.000387964 0.000104722 0.000097641 20 1 0.000417137 -0.000359983 -0.000104783 21 6 0.001490578 0.000949988 -0.001454488 22 1 -0.001125282 0.000111326 0.000276697 23 1 -0.000057265 0.000304841 -0.000066401 ------------------------------------------------------------------- Cartesian Forces: Max 0.003096901 RMS 0.001117386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002209954 RMS 0.000404918 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -7.76D-04 DEPred=-6.60D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.63D-01 DXNew= 5.0454D+00 1.0902D+00 Trust test= 1.18D+00 RLast= 3.63D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00223 0.00295 0.00631 0.00871 0.01618 Eigenvalues --- 0.01921 0.02190 0.02729 0.03071 0.03651 Eigenvalues --- 0.04138 0.04388 0.04588 0.04660 0.04910 Eigenvalues --- 0.04932 0.05111 0.05362 0.06580 0.07014 Eigenvalues --- 0.07465 0.07642 0.07870 0.08152 0.08349 Eigenvalues --- 0.08489 0.09106 0.09506 0.09760 0.10366 Eigenvalues --- 0.11417 0.11950 0.12321 0.15816 0.15965 Eigenvalues --- 0.16409 0.18085 0.20466 0.21193 0.22645 Eigenvalues --- 0.24146 0.26240 0.26697 0.27886 0.28232 Eigenvalues --- 0.28927 0.29927 0.30215 0.31362 0.31490 Eigenvalues --- 0.31550 0.32931 0.34958 0.36505 0.36829 Eigenvalues --- 0.37058 0.37227 0.37231 0.37270 0.37447 Eigenvalues --- 0.37637 0.47604 0.64880 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-8.49096372D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.31429 -0.31429 Iteration 1 RMS(Cart)= 0.01816999 RMS(Int)= 0.00033497 Iteration 2 RMS(Cart)= 0.00029725 RMS(Int)= 0.00020012 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00020012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93807 -0.00082 -0.00122 -0.00194 -0.00321 2.93486 R2 2.09181 0.00002 0.00035 0.00030 0.00065 2.09246 R3 2.86520 -0.00067 -0.00092 -0.00303 -0.00394 2.86127 R4 2.93245 0.00102 0.00053 0.00555 0.00609 2.93854 R5 2.94758 -0.00004 0.00177 -0.00005 0.00139 2.94897 R6 2.08473 0.00093 0.00087 0.00293 0.00380 2.08853 R7 2.73231 -0.00018 -0.00025 0.00109 0.00070 2.73301 R8 2.93748 -0.00001 -0.00089 -0.00131 -0.00223 2.93524 R9 2.09316 -0.00090 -0.00345 -0.00444 -0.00789 2.08526 R10 2.72244 0.00132 0.00328 0.00843 0.01175 2.73419 R11 2.09255 -0.00020 -0.00017 -0.00069 -0.00086 2.09168 R12 2.86418 -0.00081 -0.00094 -0.00192 -0.00281 2.86137 R13 2.93693 -0.00052 0.00008 -0.00097 -0.00086 2.93607 R14 2.71356 0.00221 0.00404 0.00828 0.01242 2.72598 R15 2.71803 0.00059 -0.00158 0.00554 0.00419 2.72222 R16 2.03825 -0.00017 -0.00019 -0.00048 -0.00067 2.03758 R17 2.53329 0.00079 0.00184 0.00091 0.00282 2.53611 R18 2.03757 -0.00006 0.00034 0.00010 0.00044 2.03801 R19 2.08650 0.00012 0.00037 0.00048 0.00085 2.08735 R20 2.08585 -0.00035 -0.00089 -0.00145 -0.00234 2.08351 R21 2.92477 -0.00074 -0.00075 -0.00458 -0.00528 2.91949 R22 2.08218 0.00029 0.00091 0.00116 0.00208 2.08425 R23 2.08940 -0.00056 -0.00100 -0.00179 -0.00279 2.08662 R24 2.08091 -0.00110 -0.00266 -0.00438 -0.00704 2.07387 R25 2.07659 0.00023 0.00036 0.00029 0.00065 2.07724 A1 1.93153 -0.00023 -0.00271 -0.00284 -0.00551 1.92602 A2 1.89698 0.00000 0.00096 0.00129 0.00228 1.89926 A3 1.85385 -0.00008 -0.00014 -0.00125 -0.00152 1.85233 A4 1.95761 -0.00002 0.00256 0.00111 0.00363 1.96124 A5 1.94751 0.00015 -0.00027 -0.00029 -0.00052 1.94699 A6 1.87216 0.00019 -0.00044 0.00204 0.00163 1.87379 A7 1.91330 0.00019 0.00104 -0.00053 0.00041 1.91371 A8 1.96484 -0.00028 -0.00090 -0.00558 -0.00651 1.95833 A9 1.93283 0.00022 0.00530 0.00975 0.01546 1.94830 A10 1.99342 0.00006 0.00172 -0.00090 0.00094 1.99437 A11 1.83522 -0.00005 -0.00127 0.00065 -0.00122 1.83400 A12 1.81744 -0.00013 -0.00592 -0.00235 -0.00814 1.80930 A13 1.91471 -0.00024 -0.00119 -0.00047 -0.00173 1.91298 A14 1.99681 -0.00014 0.00020 -0.00366 -0.00338 1.99344 A15 1.82645 0.00084 -0.00148 0.00547 0.00357 1.83002 A16 1.95121 0.00016 0.00441 0.00370 0.00807 1.95929 A17 1.95006 -0.00007 -0.00188 -0.00396 -0.00553 1.94453 A18 1.81924 -0.00051 -0.00050 -0.00123 -0.00162 1.81762 A19 1.91937 0.00031 0.00433 0.00638 0.01075 1.93011 A20 1.89893 0.00021 -0.00069 0.00312 0.00246 1.90139 A21 1.85136 0.00001 -0.00038 -0.00030 -0.00079 1.85058 A22 1.95991 -0.00003 -0.00011 -0.00091 -0.00115 1.95877 A23 1.95721 -0.00046 -0.00415 -0.00759 -0.01167 1.94553 A24 1.87282 -0.00002 0.00097 -0.00057 0.00041 1.87323 A25 1.90550 -0.00007 -0.00256 0.00274 -0.00110 1.90441 A26 1.90682 -0.00086 -0.00157 0.00301 0.00059 1.90741 A27 2.07419 0.00020 0.00046 0.00273 0.00268 2.07687 A28 2.00199 -0.00018 -0.00082 -0.00126 -0.00223 1.99976 A29 2.20601 0.00002 0.00005 0.00100 0.00054 2.20654 A30 2.00079 -0.00006 0.00055 0.00036 0.00065 2.00144 A31 2.07701 -0.00005 -0.00041 -0.00013 -0.00121 2.07580 A32 2.20461 0.00014 0.00058 0.00134 0.00125 2.20586 A33 1.90932 0.00008 -0.00093 -0.00025 -0.00112 1.90820 A34 1.92273 0.00028 0.00082 0.00272 0.00360 1.92633 A35 1.91989 -0.00035 -0.00074 -0.00084 -0.00174 1.91814 A36 1.85386 -0.00010 -0.00052 -0.00075 -0.00130 1.85256 A37 1.92287 0.00019 0.00152 0.00043 0.00199 1.92486 A38 1.93410 -0.00007 -0.00014 -0.00129 -0.00137 1.93273 A39 1.91720 0.00039 0.00117 0.00046 0.00147 1.91867 A40 1.93014 -0.00025 -0.00122 -0.00183 -0.00300 1.92714 A41 1.90628 -0.00020 0.00007 0.00041 0.00052 1.90679 A42 1.93275 0.00002 0.00057 0.00061 0.00125 1.93400 A43 1.92352 -0.00007 0.00044 0.00042 0.00088 1.92440 A44 1.85295 0.00009 -0.00110 -0.00008 -0.00121 1.85175 A45 1.85874 0.00004 -0.00507 0.00291 -0.00273 1.85601 A46 1.87914 -0.00027 -0.00387 -0.00599 -0.00966 1.86947 A47 1.91113 0.00013 0.00204 -0.00150 0.00059 1.91172 A48 1.86611 0.00018 0.00286 0.00762 0.01062 1.87673 A49 1.91812 -0.00005 -0.00022 -0.00399 -0.00414 1.91398 A50 2.02320 -0.00003 0.00349 0.00128 0.00475 2.02795 D1 3.11676 -0.00006 -0.00067 -0.01050 -0.01128 3.10548 D2 -0.92709 -0.00004 0.00177 -0.01649 -0.01476 -0.94185 D3 1.09954 -0.00023 -0.00274 -0.01660 -0.01906 1.08048 D4 0.95972 0.00012 -0.00277 -0.01090 -0.01375 0.94597 D5 -3.08413 0.00014 -0.00033 -0.01689 -0.01723 -3.10136 D6 -1.05750 -0.00006 -0.00484 -0.01700 -0.02153 -1.07903 D7 -1.04973 -0.00006 -0.00265 -0.01325 -0.01596 -1.06568 D8 1.18961 -0.00004 -0.00021 -0.01924 -0.01943 1.17017 D9 -3.06695 -0.00023 -0.00472 -0.01935 -0.02373 -3.09068 D10 2.12374 0.00022 -0.01303 0.03609 0.02313 2.14687 D11 -0.97308 -0.00065 0.00120 -0.01951 -0.01817 -0.99126 D12 -0.01764 0.00052 -0.01197 0.03805 0.02611 0.00847 D13 -3.11445 -0.00034 0.00227 -0.01754 -0.01520 -3.12965 D14 -2.16193 0.00022 -0.01295 0.03632 0.02333 -2.13860 D15 1.02444 -0.00065 0.00129 -0.01928 -0.01798 1.00646 D16 -3.07963 0.00009 -0.00230 -0.01081 -0.01314 -3.09277 D17 -1.04796 0.00017 -0.00301 -0.01030 -0.01330 -1.06126 D18 1.08916 0.00003 -0.00313 -0.01066 -0.01379 1.07537 D19 -0.97322 -0.00016 -0.00586 -0.01524 -0.02110 -0.99432 D20 1.05845 -0.00008 -0.00656 -0.01472 -0.02126 1.03719 D21 -3.08762 -0.00022 -0.00668 -0.01509 -0.02175 -3.10936 D22 1.17731 0.00004 -0.00313 -0.01266 -0.01580 1.16151 D23 -3.07421 0.00012 -0.00383 -0.01214 -0.01595 -3.09016 D24 -0.93709 -0.00002 -0.00396 -0.01251 -0.01644 -0.95353 D25 -0.03249 0.00015 0.00403 0.02103 0.02507 -0.00742 D26 2.17637 0.00005 0.00913 0.02277 0.03187 2.20824 D27 -2.12698 -0.00012 0.00772 0.02285 0.03045 -2.09653 D28 -2.25591 0.00032 0.00303 0.02973 0.03277 -2.22314 D29 -0.04705 0.00022 0.00812 0.03147 0.03958 -0.00747 D30 1.93278 0.00005 0.00672 0.03155 0.03816 1.97094 D31 2.04593 0.00047 0.01008 0.03260 0.04282 2.08875 D32 -2.02839 0.00038 0.01517 0.03434 0.04962 -1.97877 D33 -0.04856 0.00020 0.01377 0.03443 0.04821 -0.00035 D34 1.86492 0.00003 -0.02778 -0.00721 -0.03503 1.82990 D35 -0.20038 -0.00028 -0.03097 -0.01195 -0.04281 -0.24320 D36 -2.30214 -0.00026 -0.02954 -0.01014 -0.03961 -2.34175 D37 -3.07374 -0.00040 -0.00534 -0.01621 -0.02151 -3.09526 D38 -0.92045 -0.00011 -0.00316 -0.01115 -0.01425 -0.93470 D39 1.08943 -0.00003 -0.00256 -0.01047 -0.01300 1.07643 D40 0.97503 -0.00015 -0.00802 -0.01384 -0.02188 0.95315 D41 3.12833 0.00015 -0.00584 -0.00879 -0.01462 3.11371 D42 -1.14498 0.00023 -0.00524 -0.00811 -0.01337 -1.15835 D43 -1.05635 0.00043 -0.00903 -0.01212 -0.02144 -1.07779 D44 1.09695 0.00073 -0.00684 -0.00707 -0.01418 1.08277 D45 3.10682 0.00081 -0.00624 -0.00639 -0.01293 3.09389 D46 0.28084 -0.00002 0.00865 -0.04506 -0.03645 0.24439 D47 -1.78985 -0.00019 0.01196 -0.04572 -0.03365 -1.82351 D48 2.38330 -0.00003 0.00797 -0.04729 -0.03940 2.34390 D49 1.01018 -0.00056 0.00159 -0.01955 -0.01808 0.99210 D50 -2.17098 0.00017 0.01396 0.02050 0.03435 -2.13663 D51 3.13904 -0.00004 0.00650 -0.00990 -0.00348 3.13556 D52 -0.04213 0.00069 0.01888 0.03015 0.04895 0.00683 D53 -0.98575 -0.00066 0.00188 -0.02045 -0.01859 -1.00434 D54 2.11628 0.00007 0.01425 0.01960 0.03384 2.15011 D55 -1.05594 -0.00005 -0.00360 -0.01386 -0.01749 -1.07343 D56 1.08262 0.00007 -0.00291 -0.01401 -0.01693 1.06569 D57 3.11567 -0.00008 -0.00491 -0.01492 -0.01982 3.09585 D58 3.13170 -0.00017 -0.00628 -0.01714 -0.02346 3.10825 D59 -1.01292 -0.00005 -0.00559 -0.01728 -0.02290 -1.03582 D60 1.02012 -0.00020 -0.00759 -0.01820 -0.02579 0.99434 D61 0.97164 0.00019 -0.00412 -0.01069 -0.01484 0.95680 D62 3.11021 0.00031 -0.00343 -0.01084 -0.01429 3.09592 D63 -1.13993 0.00016 -0.00543 -0.01175 -0.01717 -1.15711 D64 0.37755 0.00039 0.03698 -0.01528 0.02156 0.39911 D65 2.37398 0.00049 0.03591 -0.00792 0.02792 2.40190 D66 -1.69558 0.00036 0.03902 -0.01139 0.02769 -1.66789 D67 -0.41268 0.00003 -0.02765 0.04015 0.01264 -0.40004 D68 -2.41795 0.00024 -0.02217 0.04207 0.02006 -2.39789 D69 1.65587 0.00019 -0.02826 0.03790 0.00960 1.66547 D70 -0.03328 0.00082 -0.00038 0.03131 0.03091 -0.00237 D71 -3.13192 0.00004 -0.01377 -0.01212 -0.02602 3.12524 D72 -3.12614 -0.00013 0.01511 -0.02924 -0.01404 -3.14019 D73 0.05840 -0.00091 0.00173 -0.07267 -0.07098 -0.01258 D74 -0.02840 0.00005 0.00476 0.02061 0.02537 -0.00303 D75 -2.16542 0.00009 0.00513 0.02220 0.02733 -2.13809 D76 2.07277 0.00001 0.00586 0.02167 0.02751 2.10028 D77 -2.13465 0.00006 0.00541 0.02118 0.02661 -2.10804 D78 2.01152 0.00010 0.00578 0.02277 0.02857 2.04008 D79 -0.03348 0.00002 0.00651 0.02224 0.02875 -0.00473 D80 2.10199 0.00012 0.00520 0.02262 0.02782 2.12981 D81 -0.03503 0.00015 0.00557 0.02421 0.02977 -0.00525 D82 -2.08003 0.00007 0.00631 0.02368 0.02996 -2.05007 Item Value Threshold Converged? Maximum Force 0.002210 0.000450 NO RMS Force 0.000405 0.000300 NO Maximum Displacement 0.081199 0.001800 NO RMS Displacement 0.018184 0.001200 NO Predicted change in Energy=-2.402097D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.156051 -1.159138 0.259130 2 6 0 -2.618402 -1.372206 0.306499 3 6 0 -1.909069 -0.013000 0.597440 4 6 0 -2.972324 1.111049 0.733948 5 1 0 -1.215655 -0.038881 1.455439 6 1 0 -2.331033 -2.190383 0.991682 7 1 0 -2.483957 2.091464 0.893470 8 1 0 -4.669279 -2.109820 0.016498 9 8 0 -2.099918 -1.800751 -0.973795 10 8 0 -1.049569 0.208829 -0.545140 11 6 0 -4.466985 -0.065021 -0.740259 12 1 0 -5.132970 -0.280182 -1.560486 13 6 0 -3.855366 1.104331 -0.496054 14 1 0 -3.929741 2.001510 -1.089882 15 6 0 -4.562789 -0.632916 1.664729 16 1 0 -5.659759 -0.510198 1.705880 17 1 0 -4.307879 -1.373791 2.440441 18 6 0 -3.862106 0.715241 1.944572 19 1 0 -3.256740 0.658629 2.864793 20 1 0 -4.611854 1.506757 2.119540 21 6 0 -1.423340 -0.693521 -1.604008 22 1 0 -0.498562 -1.088200 -2.043778 23 1 0 -2.111929 -0.187448 -2.295410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553063 0.000000 3 C 2.544998 1.560526 0.000000 4 C 2.603922 2.544509 1.553264 0.000000 5 H 3.366312 2.250670 1.103474 2.220084 0.000000 6 H 2.220538 1.105202 2.252661 3.373001 2.467408 7 H 3.710081 3.515625 2.201568 1.106871 2.542199 8 H 1.107281 2.198697 3.514671 3.710578 4.276314 9 O 2.481825 1.446247 2.387731 3.486554 3.128464 10 O 3.488325 2.384575 1.446872 2.479325 2.022687 11 C 1.514117 2.494332 2.887054 2.406333 3.923382 12 H 2.244535 3.316806 3.888647 3.445046 4.949686 13 C 2.404996 2.882257 2.496444 1.514171 3.476110 14 H 3.443943 3.879620 3.314879 2.244087 4.243598 15 C 1.555009 2.484346 2.926710 2.537193 3.405875 16 H 2.185256 3.457047 3.942527 3.285635 4.476038 17 H 2.197099 2.721772 3.317031 3.297007 3.509140 18 C 2.537797 2.930446 2.481824 1.553701 2.794933 19 H 3.301895 3.328157 2.721799 2.196833 2.576592 20 H 3.282663 3.943272 3.454200 2.182776 3.790013 21 C 3.340029 2.353471 2.354871 3.334945 3.135587 22 H 4.322690 3.177765 3.181449 4.321106 3.722877 23 H 3.412959 2.903463 2.905196 3.406374 3.859307 6 7 8 9 10 6 H 0.000000 7 H 4.285703 0.000000 8 H 2.534732 4.816171 0.000000 9 O 2.017010 4.333994 2.770888 0.000000 10 O 3.124131 2.769727 4.335190 2.307680 0.000000 11 C 3.475496 3.354385 2.189705 2.944538 3.433919 12 H 4.244206 4.320171 2.459566 3.443217 4.236062 13 C 3.923276 2.187686 3.354987 3.427731 2.945646 14 H 4.945781 2.456027 4.321346 4.221246 3.435963 15 C 2.803467 3.512639 2.215684 3.793598 4.234947 16 H 3.796514 4.185018 2.528608 4.638820 5.180535 17 H 2.583339 4.210440 2.558876 4.088324 4.694142 18 C 3.419771 2.213165 3.514253 4.237026 3.790183 19 H 3.533037 2.556624 4.215728 4.703355 4.086755 20 H 4.488102 2.524495 4.183984 5.178625 4.634114 21 C 3.130832 3.888245 3.894619 1.442527 1.440535 22 H 3.713056 4.762298 4.762701 2.053517 2.057136 23 H 3.855481 3.937106 3.947210 2.085558 2.085446 11 12 13 14 15 11 C 0.000000 12 H 1.078240 0.000000 13 C 1.342050 2.163831 0.000000 14 H 2.163659 2.622088 1.078468 0.000000 15 C 2.472984 3.294168 2.861374 3.863785 0.000000 16 H 2.757624 3.316559 3.272775 4.137382 1.104580 17 H 3.443116 4.228968 3.868962 4.898860 1.102544 18 C 2.860596 3.858937 2.471456 3.296510 1.544926 19 H 3.871015 4.897417 3.442716 4.230332 2.194084 20 H 3.266486 4.123992 2.752373 3.318200 2.188027 21 C 3.225655 3.732841 3.220960 3.716122 4.532599 22 H 4.300516 4.729081 4.297764 4.714787 5.520711 23 H 2.824849 3.110531 2.818856 3.090190 4.678446 16 17 18 19 20 16 H 0.000000 17 H 1.764356 0.000000 18 C 2.188660 2.192865 0.000000 19 H 2.912685 2.327166 1.102940 0.000000 20 H 2.310266 2.914265 1.104189 1.763818 0.000000 21 C 5.379239 5.014070 4.530409 5.015959 5.373328 22 H 6.405621 5.890728 5.520214 5.895170 6.402046 23 H 5.357386 5.353306 4.674977 5.352955 5.348994 21 22 23 21 C 0.000000 22 H 1.097444 0.000000 23 H 1.099227 1.864839 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 -0.727780 1.302562 0.094847 2 6 0 0.426276 0.778907 -0.802897 3 6 0 0.424186 -0.781618 -0.803029 4 6 0 -0.725019 -1.301343 0.103527 5 1 0 0.400075 -1.234111 -1.809172 6 1 0 0.410880 1.233272 -1.810263 7 1 0 -0.711942 -2.407027 0.153087 8 1 0 -0.714233 2.409102 0.133037 9 8 0 1.721201 1.153407 -0.278920 10 8 0 1.720233 -1.154273 -0.278788 11 6 0 -0.600904 0.676967 1.467830 12 1 0 -0.520057 1.319833 2.329683 13 6 0 -0.597858 -0.665074 1.471631 14 1 0 -0.503185 -1.302192 2.336623 15 6 0 -2.043928 0.768869 -0.538383 16 1 0 -2.907110 1.154043 0.033152 17 1 0 -2.159567 1.153917 -1.565012 18 6 0 -2.042621 -0.776037 -0.530479 19 1 0 -2.162964 -1.173212 -1.552363 20 1 0 -2.902277 -1.156163 0.048943 21 6 0 2.338320 -0.001902 0.325488 22 1 0 3.394077 0.002105 0.025914 23 1 0 2.140798 -0.000614 1.406822 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0280434 1.1668389 1.0589992 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 387.8633116930 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder\Endo_Product_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.011181 0.000418 0.002476 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) = -0.113991624808 A.U. after 11 cycles NFock= 10 Conv=0.48D-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 -0.000197323 -0.000308654 0.000343104 2 6 0.001197303 0.000824147 -0.001240250 3 6 -0.000825418 -0.001241389 -0.003638568 4 6 0.000101427 0.000097130 0.000312667 5 1 0.000767081 0.000175038 0.000491721 6 1 -0.000105014 -0.000107064 0.000493418 7 1 0.000389362 0.000082536 -0.000252696 8 1 -0.000074369 0.000135665 -0.000234431 9 8 0.000260970 0.001559664 0.000621902 10 8 -0.000032196 -0.000519783 0.000845370 11 6 0.000412589 0.000722672 0.000192418 12 1 0.000066758 0.000139275 0.000051386 13 6 0.000214810 -0.000819473 -0.000892956 14 1 -0.000471622 -0.000051120 0.000297921 15 6 -0.000077720 -0.000630286 -0.000281251 16 1 0.000060283 -0.000074913 -0.000208658 17 1 -0.000019353 -0.000284879 0.000006017 18 6 0.000048915 0.000376347 0.000542947 19 1 0.000102029 0.000042082 -0.000058927 20 1 -0.000138231 0.000230147 -0.000006793 21 6 -0.002201556 -0.000627281 0.002527534 22 1 0.000331864 0.000280508 -0.000057584 23 1 0.000189410 -0.000000366 0.000145710 ------------------------------------------------------------------- Cartesian Forces: Max 0.003638568 RMS 0.000765084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002128820 RMS 0.000382475 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 12 13 14 DE= -1.76D-04 DEPred=-2.40D-04 R= 7.34D-01 TightC=F SS= 1.41D+00 RLast= 2.44D-01 DXNew= 5.0454D+00 7.3336D-01 Trust test= 7.34D-01 RLast= 2.44D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00196 0.00288 0.00637 0.00895 0.01660 Eigenvalues --- 0.01920 0.02352 0.02704 0.03090 0.03647 Eigenvalues --- 0.04150 0.04421 0.04626 0.04706 0.04913 Eigenvalues --- 0.04932 0.05108 0.05370 0.06590 0.07023 Eigenvalues --- 0.07473 0.07650 0.07894 0.08132 0.08309 Eigenvalues --- 0.08461 0.09112 0.09505 0.09744 0.10325 Eigenvalues --- 0.11399 0.11958 0.12365 0.15831 0.15992 Eigenvalues --- 0.16473 0.18107 0.20446 0.21707 0.22369 Eigenvalues --- 0.24101 0.26395 0.26622 0.27769 0.28341 Eigenvalues --- 0.28793 0.29933 0.30851 0.31430 0.31513 Eigenvalues --- 0.31625 0.33878 0.35052 0.36373 0.36984 Eigenvalues --- 0.37060 0.37227 0.37232 0.37269 0.37437 Eigenvalues --- 0.37838 0.50557 0.65970 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-4.25350488D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.70281 0.47875 -0.18156 Iteration 1 RMS(Cart)= 0.01477077 RMS(Int)= 0.00028775 Iteration 2 RMS(Cart)= 0.00030810 RMS(Int)= 0.00015809 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93486 -0.00013 0.00025 -0.00059 -0.00037 2.93450 R2 2.09246 -0.00003 0.00001 -0.00006 -0.00005 2.09241 R3 2.86127 0.00010 0.00064 0.00044 0.00103 2.86230 R4 2.93854 -0.00049 -0.00150 -0.00005 -0.00154 2.93700 R5 2.94897 -0.00096 0.00061 -0.00185 -0.00127 2.94770 R6 2.08853 0.00036 -0.00062 0.00131 0.00069 2.08922 R7 2.73301 -0.00204 -0.00035 -0.00179 -0.00221 2.73080 R8 2.93524 -0.00016 0.00015 0.00015 0.00030 2.93554 R9 2.08526 0.00086 0.00035 0.00234 0.00269 2.08796 R10 2.73419 -0.00213 -0.00159 -0.00131 -0.00283 2.73136 R11 2.09168 0.00021 0.00016 0.00063 0.00078 2.09247 R12 2.86137 0.00023 0.00029 0.00017 0.00047 2.86184 R13 2.93607 0.00035 0.00030 0.00248 0.00283 2.93890 R14 2.72598 -0.00186 -0.00136 -0.00159 -0.00302 2.72296 R15 2.72222 -0.00137 -0.00216 0.00094 -0.00118 2.72104 R16 2.03758 -0.00011 0.00009 -0.00018 -0.00010 2.03748 R17 2.53611 -0.00081 0.00022 -0.00102 -0.00084 2.53527 R18 2.03801 -0.00017 0.00007 -0.00043 -0.00037 2.03764 R19 2.08735 -0.00008 -0.00004 -0.00034 -0.00038 2.08698 R20 2.08351 0.00019 0.00018 -0.00011 0.00007 2.08358 R21 2.91949 0.00063 0.00114 0.00179 0.00301 2.92250 R22 2.08425 0.00000 -0.00009 -0.00013 -0.00022 2.08404 R23 2.08662 0.00026 0.00025 0.00003 0.00028 2.08690 R24 2.07387 0.00020 0.00056 0.00017 0.00073 2.07460 R25 2.07724 -0.00021 0.00002 -0.00093 -0.00092 2.07632 A1 1.92602 0.00020 0.00007 0.00037 0.00046 1.92647 A2 1.89926 -0.00023 -0.00012 0.00233 0.00223 1.90148 A3 1.85233 -0.00003 0.00037 -0.00168 -0.00136 1.85096 A4 1.96124 -0.00003 0.00040 -0.00188 -0.00150 1.95974 A5 1.94699 -0.00011 0.00000 0.00165 0.00168 1.94867 A6 1.87379 0.00019 -0.00074 -0.00077 -0.00151 1.87228 A7 1.91371 0.00026 0.00048 0.00012 0.00063 1.91434 A8 1.95833 -0.00008 0.00142 -0.00241 -0.00105 1.95728 A9 1.94830 -0.00032 -0.00153 0.00426 0.00294 1.95123 A10 1.99437 0.00000 0.00072 -0.00084 -0.00005 1.99432 A11 1.83400 -0.00012 -0.00037 -0.00244 -0.00319 1.83081 A12 1.80930 0.00023 -0.00100 0.00165 0.00074 1.81004 A13 1.91298 0.00002 -0.00017 0.00083 0.00066 1.91364 A14 1.99344 0.00000 0.00112 -0.00093 0.00022 1.99366 A15 1.83002 0.00047 -0.00191 0.00015 -0.00206 1.82795 A16 1.95929 0.00002 0.00015 -0.00240 -0.00229 1.95699 A17 1.94453 -0.00027 0.00056 0.00788 0.00862 1.95315 A18 1.81762 -0.00023 0.00019 -0.00513 -0.00487 1.81275 A19 1.93011 -0.00005 -0.00069 -0.00092 -0.00160 1.92851 A20 1.90139 -0.00018 -0.00113 0.00157 0.00049 1.90188 A21 1.85058 0.00005 0.00001 -0.00057 -0.00062 1.84995 A22 1.95877 0.00005 0.00028 -0.00085 -0.00062 1.95815 A23 1.94553 0.00005 0.00107 0.00253 0.00365 1.94918 A24 1.87323 0.00007 0.00044 -0.00175 -0.00131 1.87192 A25 1.90441 -0.00046 -0.00115 -0.00475 -0.00715 1.89726 A26 1.90741 -0.00094 -0.00108 -0.00691 -0.00880 1.89861 A27 2.07687 0.00005 -0.00053 0.00013 -0.00027 2.07661 A28 1.99976 0.00015 0.00019 0.00077 0.00109 2.00085 A29 2.20654 -0.00020 -0.00013 -0.00086 -0.00086 2.20569 A30 2.00144 0.00000 0.00013 -0.00027 -0.00014 2.00130 A31 2.07580 0.00013 0.00012 0.00089 0.00094 2.07674 A32 2.20586 -0.00013 -0.00004 -0.00061 -0.00072 2.20514 A33 1.90820 -0.00012 -0.00020 -0.00169 -0.00188 1.90632 A34 1.92633 -0.00009 -0.00059 0.00042 -0.00018 1.92615 A35 1.91814 -0.00004 0.00009 -0.00012 -0.00005 1.91810 A36 1.85256 0.00001 0.00008 0.00045 0.00053 1.85310 A37 1.92486 0.00009 0.00029 0.00038 0.00065 1.92552 A38 1.93273 0.00016 0.00032 0.00055 0.00089 1.93362 A39 1.91867 -0.00027 0.00024 -0.00063 -0.00038 1.91829 A40 1.92714 0.00001 0.00019 -0.00084 -0.00065 1.92649 A41 1.90679 0.00004 -0.00011 0.00071 0.00058 1.90737 A42 1.93400 0.00012 -0.00004 0.00020 0.00016 1.93416 A43 1.92440 0.00014 -0.00001 -0.00009 -0.00011 1.92429 A44 1.85175 -0.00002 -0.00028 0.00071 0.00044 1.85218 A45 1.85601 0.00090 -0.00212 -0.00500 -0.00797 1.84804 A46 1.86947 -0.00001 0.00064 0.00147 0.00235 1.87182 A47 1.91172 0.00003 0.00100 0.00268 0.00381 1.91553 A48 1.87673 -0.00067 -0.00150 -0.00227 -0.00360 1.87313 A49 1.91398 -0.00014 0.00110 0.00412 0.00540 1.91939 A50 2.02795 -0.00002 0.00061 -0.00154 -0.00095 2.02700 D1 3.10548 -0.00025 0.00296 -0.00808 -0.00520 3.10028 D2 -0.94185 -0.00011 0.00541 -0.01097 -0.00558 -0.94742 D3 1.08048 -0.00008 0.00408 -0.00769 -0.00342 1.07707 D4 0.94597 -0.00019 0.00249 -0.00754 -0.00513 0.94084 D5 -3.10136 -0.00005 0.00493 -0.01043 -0.00550 -3.10686 D6 -1.07903 -0.00002 0.00360 -0.00714 -0.00334 -1.08237 D7 -1.06568 -0.00029 0.00321 -0.00691 -0.00375 -1.06943 D8 1.17017 -0.00014 0.00565 -0.00980 -0.00412 1.16605 D9 -3.09068 -0.00011 0.00433 -0.00651 -0.00196 -3.09264 D10 2.14687 0.00014 -0.01440 0.01275 -0.00162 2.14524 D11 -0.99126 0.00015 0.00610 -0.00253 0.00364 -0.98762 D12 0.00847 0.00006 -0.01467 0.01189 -0.00277 0.00570 D13 -3.12965 0.00008 0.00583 -0.00339 0.00249 -3.12717 D14 -2.13860 0.00009 -0.01441 0.01156 -0.00289 -2.14149 D15 1.00646 0.00010 0.00609 -0.00372 0.00237 1.00883 D16 -3.09277 -0.00009 0.00257 -0.00253 0.00004 -3.09273 D17 -1.06126 -0.00020 0.00222 -0.00274 -0.00052 -1.06178 D18 1.07537 -0.00009 0.00229 -0.00185 0.00045 1.07582 D19 -0.99432 0.00008 0.00289 -0.00220 0.00069 -0.99362 D20 1.03719 -0.00003 0.00253 -0.00241 0.00013 1.03733 D21 -3.10936 0.00007 0.00260 -0.00152 0.00111 -3.10826 D22 1.16151 0.00010 0.00288 -0.00402 -0.00113 1.16038 D23 -3.09016 -0.00001 0.00253 -0.00423 -0.00169 -3.09185 D24 -0.95353 0.00010 0.00260 -0.00334 -0.00072 -0.95425 D25 -0.00742 0.00015 -0.00512 0.00865 0.00354 -0.00388 D26 2.20824 0.00019 -0.00420 0.00538 0.00117 2.20942 D27 -2.09653 0.00020 -0.00459 -0.00113 -0.00579 -2.10232 D28 -2.22314 0.00004 -0.00799 0.01246 0.00447 -2.21867 D29 -0.00747 0.00008 -0.00707 0.00919 0.00210 -0.00537 D30 1.97094 0.00010 -0.00746 0.00268 -0.00486 1.96608 D31 2.08875 -0.00016 -0.00690 0.01236 0.00552 2.09428 D32 -1.97877 -0.00012 -0.00598 0.00909 0.00316 -1.97561 D33 -0.00035 -0.00011 -0.00637 0.00258 -0.00381 -0.00416 D34 1.82990 0.00004 -0.00564 -0.02571 -0.03131 1.79859 D35 -0.24320 -0.00004 -0.00517 -0.02663 -0.03169 -0.27489 D36 -2.34175 -0.00009 -0.00530 -0.02536 -0.03057 -2.37232 D37 -3.09526 0.00000 0.00331 -0.00301 0.00034 -3.09492 D38 -0.93470 -0.00010 0.00241 -0.00362 -0.00117 -0.93587 D39 1.07643 -0.00007 0.00239 -0.00519 -0.00278 1.07365 D40 0.95315 -0.00003 0.00187 -0.00058 0.00128 0.95443 D41 3.11371 -0.00013 0.00097 -0.00119 -0.00023 3.11348 D42 -1.15835 -0.00011 0.00095 -0.00276 -0.00183 -1.16018 D43 -1.07779 0.00042 0.00116 0.00227 0.00327 -1.07452 D44 1.08277 0.00032 0.00026 0.00166 0.00176 1.08453 D45 3.09389 0.00035 0.00024 0.00008 0.00016 3.09405 D46 0.24439 0.00013 0.01583 0.02198 0.03775 0.28214 D47 -1.82351 -0.00002 0.01691 0.01685 0.03373 -1.78978 D48 2.34390 0.00024 0.01631 0.01866 0.03489 2.37879 D49 0.99210 0.00000 0.00629 -0.00705 -0.00081 0.99130 D50 -2.13663 -0.00012 -0.00214 -0.00791 -0.01009 -2.14672 D51 3.13556 -0.00016 0.00479 -0.00768 -0.00292 3.13264 D52 0.00683 -0.00028 -0.00364 -0.00854 -0.01221 -0.00538 D53 -1.00434 -0.00001 0.00661 -0.00625 0.00036 -1.00398 D54 2.15011 -0.00013 -0.00182 -0.00712 -0.00893 2.14118 D55 -1.07343 0.00009 0.00312 -0.00249 0.00061 -1.07282 D56 1.06569 0.00006 0.00335 -0.00322 0.00011 1.06581 D57 3.09585 0.00006 0.00305 -0.00243 0.00061 3.09646 D58 3.10825 0.00008 0.00334 -0.00244 0.00089 3.10913 D59 -1.03582 0.00006 0.00358 -0.00318 0.00039 -1.03543 D60 0.99434 0.00005 0.00328 -0.00238 0.00089 0.99523 D61 0.95680 -0.00006 0.00203 -0.00179 0.00024 0.95704 D62 3.09592 -0.00008 0.00227 -0.00253 -0.00025 3.09567 D63 -1.15711 -0.00008 0.00197 -0.00173 0.00025 -1.15686 D64 0.39911 0.00040 0.01496 0.04111 0.05599 0.45510 D65 2.40190 0.00005 0.01245 0.03683 0.04919 2.45109 D66 -1.66789 0.00004 0.01431 0.03764 0.05209 -1.61580 D67 -0.40004 -0.00036 -0.01973 -0.03885 -0.05840 -0.45845 D68 -2.39789 -0.00047 -0.01877 -0.03707 -0.05564 -2.45353 D69 1.66547 0.00011 -0.01918 -0.03633 -0.05557 1.60990 D70 -0.00237 0.00003 -0.00941 0.00832 -0.00108 -0.00344 D71 3.12524 0.00017 -0.00022 0.00927 0.00902 3.13427 D72 -3.14019 0.00005 0.01290 -0.00829 0.00464 -3.13555 D73 -0.01258 0.00019 0.02209 -0.00734 0.01474 0.00216 D74 -0.00303 -0.00003 -0.00479 0.00516 0.00038 -0.00265 D75 -2.13809 0.00005 -0.00516 0.00652 0.00136 -2.13673 D76 2.10028 -0.00007 -0.00479 0.00557 0.00078 2.10106 D77 -2.10804 0.00009 -0.00478 0.00709 0.00232 -2.10572 D78 2.04008 0.00018 -0.00515 0.00845 0.00330 2.04338 D79 -0.00473 0.00005 -0.00478 0.00751 0.00273 -0.00200 D80 2.12981 -0.00007 -0.00526 0.00597 0.00072 2.13053 D81 -0.00525 0.00001 -0.00563 0.00733 0.00169 -0.00356 D82 -2.05007 -0.00011 -0.00526 0.00638 0.00112 -2.04894 Item Value Threshold Converged? Maximum Force 0.002129 0.000450 NO RMS Force 0.000382 0.000300 NO Maximum Displacement 0.086833 0.001800 NO RMS Displacement 0.014857 0.001200 NO Predicted change in Energy=-7.569353D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.150424 -1.161371 0.256843 2 6 0 -2.613409 -1.375212 0.313926 3 6 0 -1.904174 -0.016009 0.601513 4 6 0 -2.966363 1.110027 0.731583 5 1 0 -1.213672 -0.038401 1.463782 6 1 0 -2.331459 -2.190153 1.005772 7 1 0 -2.475284 2.090001 0.888352 8 1 0 -4.663042 -2.111556 0.011119 9 8 0 -2.084261 -1.808340 -0.959124 10 8 0 -1.034000 0.191993 -0.533672 11 6 0 -4.457887 -0.067236 -0.744425 12 1 0 -5.118514 -0.283850 -1.568525 13 6 0 -3.846096 1.101697 -0.501086 14 1 0 -3.925352 1.999754 -1.092600 15 6 0 -4.563195 -0.633092 1.659006 16 1 0 -5.660171 -0.509956 1.692746 17 1 0 -4.313173 -1.373523 2.436783 18 6 0 -3.862275 0.716459 1.940336 19 1 0 -3.260137 0.660642 2.862583 20 1 0 -4.612531 1.508554 2.111411 21 6 0 -1.442143 -0.687732 -1.598023 22 1 0 -0.529837 -1.065499 -2.077839 23 1 0 -2.157880 -0.174841 -2.255212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552869 0.000000 3 C 2.544855 1.559856 0.000000 4 C 2.605116 2.544686 1.553423 0.000000 5 H 3.367829 2.251332 1.104899 2.219668 0.000000 6 H 2.219892 1.105566 2.252310 3.371865 2.467642 7 H 3.711646 3.515216 2.200846 1.107286 2.540251 8 H 1.107253 2.198839 3.514432 3.711656 4.278593 9 O 2.483178 1.445079 2.383373 3.486181 3.124272 10 O 3.488352 2.380985 1.445376 2.485494 2.018709 11 C 1.514662 2.496599 2.887148 2.406074 3.924530 12 H 2.244818 3.318169 3.887517 3.444582 4.950043 13 C 2.405940 2.884240 2.497209 1.514421 3.477094 14 H 3.444468 3.884573 3.319410 2.244753 4.247631 15 C 1.554194 2.482266 2.927366 2.539380 3.407502 16 H 2.183001 3.454355 3.942370 3.287062 4.477291 17 H 2.196278 2.719508 3.318785 3.299943 3.512290 18 C 2.538390 2.929158 2.482563 1.555198 2.794998 19 H 3.301851 3.325449 2.721935 2.197592 2.575524 20 H 3.283515 3.942531 3.455327 2.184633 3.790084 21 C 3.316571 2.345217 2.345771 3.313948 3.138229 22 H 4.309128 3.187120 3.188912 4.308413 3.750419 23 H 3.354682 2.872084 2.872363 3.350444 3.839409 6 7 8 9 10 6 H 0.000000 7 H 4.284179 0.000000 8 H 2.536098 4.817562 0.000000 9 O 2.016855 4.331642 2.771899 0.000000 10 O 3.118960 2.775226 4.332792 2.298997 0.000000 11 C 3.477306 3.354153 2.189105 2.951548 3.440148 12 H 4.246018 4.319500 2.458300 3.449947 4.240354 13 C 3.924414 2.187786 3.354810 3.432517 2.955758 14 H 4.949644 2.456626 4.320330 4.231903 3.455476 15 C 2.798535 3.516889 2.216158 3.792219 4.236014 16 H 3.791479 4.189311 2.527302 4.637385 5.181807 17 H 2.577182 4.215622 2.559482 4.085254 4.693338 18 C 3.415435 2.217439 3.515789 4.235895 3.794064 19 H 3.526644 2.560595 4.217116 4.699361 4.087770 20 H 4.483989 2.530174 4.185568 5.179008 4.640655 21 C 3.134949 3.868494 3.871796 1.440926 1.439911 22 H 3.744242 4.747655 4.747775 2.054160 2.054244 23 H 3.837399 3.887447 3.893965 2.086524 2.088390 11 12 13 14 15 11 C 0.000000 12 H 1.078189 0.000000 13 C 1.341606 2.162919 0.000000 14 H 2.162699 2.620112 1.078275 0.000000 15 C 2.471389 3.293525 2.861769 3.861354 0.000000 16 H 2.753414 3.313669 3.271267 4.131149 1.104381 17 H 3.442007 4.228292 3.869877 4.897545 1.102582 18 C 2.859523 3.858868 2.471682 3.293862 1.546519 19 H 3.869743 4.896973 3.442694 4.228381 2.195519 20 H 3.265399 4.124398 2.752834 3.313485 2.189464 21 C 3.195052 3.698607 3.191288 3.693827 4.511340 22 H 4.266626 4.682557 4.263856 4.679315 5.515339 23 H 2.753923 3.041181 2.748924 3.033890 4.616994 16 17 18 19 20 16 H 0.000000 17 H 1.764580 0.000000 18 C 2.190393 2.194947 0.000000 19 H 2.915301 2.329810 1.102826 0.000000 20 H 2.312404 2.915793 1.104339 1.764138 0.000000 21 C 5.352805 4.999278 4.510962 5.002022 5.351163 22 H 6.391108 5.898333 5.516000 5.902700 6.390928 23 H 5.288167 5.300655 4.615410 5.301399 5.284556 21 22 23 21 C 0.000000 22 H 1.097832 0.000000 23 H 1.098741 1.864204 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 -0.724117 1.302353 0.095440 2 6 0 0.426798 0.778271 -0.805745 3 6 0 0.426465 -0.781585 -0.804366 4 6 0 -0.721856 -1.302751 0.102754 5 1 0 0.400294 -1.235890 -1.811204 6 1 0 0.406220 1.231743 -1.813819 7 1 0 -0.705320 -2.408812 0.152147 8 1 0 -0.708256 2.408724 0.136681 9 8 0 1.724311 1.149979 -0.289466 10 8 0 1.727213 -1.149015 -0.292348 11 6 0 -0.598701 0.674548 1.468151 12 1 0 -0.514187 1.316354 2.330377 13 6 0 -0.595130 -0.667049 1.471437 14 1 0 -0.509039 -1.303744 2.337395 15 6 0 -2.040817 0.770917 -0.536538 16 1 0 -2.901503 1.156864 0.037849 17 1 0 -2.157599 1.158143 -1.562260 18 6 0 -2.040921 -0.775590 -0.530342 19 1 0 -2.161400 -1.171644 -1.552521 20 1 0 -2.900861 -1.155512 0.049078 21 6 0 2.315664 -0.000208 0.345861 22 1 0 3.384180 0.002168 0.093863 23 1 0 2.070960 0.000470 1.417007 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0261461 1.1696811 1.0630204 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 388.0745574423 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder\Endo_Product_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000398 0.000578 -0.000082 Ang= -0.08 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) = -0.114023665059 A.U. after 11 cycles NFock= 10 Conv=0.55D-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 -0.000196329 0.000014819 -0.000039695 2 6 0.000504736 0.000025648 -0.000339571 3 6 -0.000180356 -0.000522666 -0.001078275 4 6 -0.000142819 -0.000127198 0.000247587 5 1 0.000308949 0.000114271 0.000283207 6 1 -0.000078620 -0.000064136 0.000285305 7 1 0.000032003 -0.000150636 0.000004068 8 1 -0.000052777 0.000087027 -0.000122952 9 8 -0.000510188 0.000423667 -0.000063335 10 8 -0.000474722 0.000799485 0.000235903 11 6 0.000593897 -0.000127608 -0.000127674 12 1 -0.000205167 0.000134377 0.000157423 13 6 -0.000075864 -0.000225122 -0.000032187 14 1 -0.000177673 0.000008836 0.000123165 15 6 0.000083974 0.000083186 0.000028682 16 1 -0.000020686 0.000084545 0.000025450 17 1 0.000003870 -0.000106859 0.000067017 18 6 0.000181577 0.000051836 -0.000129747 19 1 0.000057976 -0.000010160 -0.000098440 20 1 0.000007185 0.000080077 -0.000106899 21 6 0.000083593 -0.000776252 0.000805272 22 1 0.000067190 0.000076322 0.000012480 23 1 0.000190253 0.000126542 -0.000136783 ------------------------------------------------------------------- Cartesian Forces: Max 0.001078275 RMS 0.000287603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000591149 RMS 0.000125059 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 13 14 15 DE= -3.20D-05 DEPred=-7.57D-05 R= 4.23D-01 Trust test= 4.23D-01 RLast= 1.62D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.00589 0.00624 0.00896 0.01644 Eigenvalues --- 0.01923 0.02326 0.02558 0.03078 0.03652 Eigenvalues --- 0.04129 0.04423 0.04631 0.04702 0.04906 Eigenvalues --- 0.04936 0.05106 0.05351 0.06603 0.07042 Eigenvalues --- 0.07358 0.07624 0.07892 0.08075 0.08212 Eigenvalues --- 0.08460 0.09094 0.09457 0.09677 0.10198 Eigenvalues --- 0.11381 0.11863 0.12347 0.15818 0.15970 Eigenvalues --- 0.16303 0.18026 0.20545 0.21159 0.22135 Eigenvalues --- 0.23980 0.26441 0.26582 0.27498 0.28375 Eigenvalues --- 0.28769 0.29894 0.30843 0.31333 0.31460 Eigenvalues --- 0.31539 0.33899 0.34302 0.36262 0.36942 Eigenvalues --- 0.37041 0.37228 0.37230 0.37264 0.37433 Eigenvalues --- 0.37746 0.49720 0.65556 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-9.28018768D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.68299 0.33013 -0.13729 0.12417 Iteration 1 RMS(Cart)= 0.01023844 RMS(Int)= 0.00014506 Iteration 2 RMS(Cart)= 0.00014558 RMS(Int)= 0.00008866 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93450 0.00009 0.00056 -0.00068 -0.00010 2.93439 R2 2.09241 -0.00002 -0.00011 0.00001 -0.00010 2.09231 R3 2.86230 -0.00019 -0.00002 -0.00096 -0.00095 2.86134 R4 2.93700 0.00003 0.00036 -0.00016 0.00019 2.93719 R5 2.94770 -0.00005 -0.00028 -0.00154 -0.00176 2.94594 R6 2.08922 0.00021 -0.00051 0.00126 0.00074 2.08996 R7 2.73080 -0.00040 0.00081 -0.00410 -0.00321 2.72759 R8 2.93554 -0.00020 0.00023 -0.00116 -0.00093 2.93461 R9 2.08796 0.00041 0.00041 0.00043 0.00084 2.08879 R10 2.73136 -0.00059 -0.00025 -0.00243 -0.00274 2.72862 R11 2.09247 -0.00012 -0.00019 -0.00007 -0.00026 2.09220 R12 2.86184 -0.00005 0.00019 -0.00068 -0.00051 2.86133 R13 2.93890 -0.00044 -0.00094 -0.00097 -0.00194 2.93696 R14 2.72296 -0.00025 -0.00047 0.00060 0.00015 2.72311 R15 2.72104 -0.00012 0.00105 -0.00341 -0.00244 2.71860 R16 2.03748 -0.00002 0.00010 -0.00015 -0.00005 2.03743 R17 2.53527 -0.00027 -0.00042 0.00032 -0.00009 2.53518 R18 2.03764 -0.00005 -0.00001 -0.00008 -0.00009 2.03755 R19 2.08698 0.00003 -0.00002 0.00029 0.00028 2.08725 R20 2.08358 0.00012 0.00030 0.00005 0.00035 2.08393 R21 2.92250 -0.00013 -0.00073 0.00091 0.00015 2.92265 R22 2.08404 -0.00005 -0.00027 0.00044 0.00018 2.08422 R23 2.08690 0.00004 0.00027 -0.00006 0.00021 2.08711 R24 2.07460 0.00002 0.00073 -0.00053 0.00019 2.07479 R25 2.07632 0.00002 0.00016 0.00009 0.00025 2.07657 A1 1.92647 0.00008 0.00085 -0.00028 0.00056 1.92703 A2 1.90148 0.00003 -0.00106 0.00005 -0.00101 1.90047 A3 1.85096 -0.00009 0.00047 -0.00068 -0.00017 1.85079 A4 1.95974 -0.00006 -0.00049 0.00001 -0.00047 1.95928 A5 1.94867 0.00004 -0.00043 0.00075 0.00030 1.94897 A6 1.87228 0.00000 0.00067 0.00011 0.00078 1.87306 A7 1.91434 -0.00004 -0.00060 0.00047 -0.00013 1.91421 A8 1.95728 -0.00007 0.00060 -0.00156 -0.00093 1.95635 A9 1.95123 0.00003 -0.00282 0.00010 -0.00287 1.94836 A10 1.99432 0.00007 -0.00065 0.00073 0.00001 1.99433 A11 1.83081 -0.00005 0.00150 -0.00091 0.00084 1.83166 A12 1.81004 0.00007 0.00200 0.00126 0.00319 1.81323 A13 1.91364 -0.00003 0.00024 0.00031 0.00055 1.91419 A14 1.99366 0.00011 -0.00019 0.00037 0.00015 1.99381 A15 1.82795 0.00023 0.00128 0.00369 0.00514 1.83309 A16 1.95699 -0.00010 -0.00091 0.00037 -0.00052 1.95647 A17 1.95315 -0.00007 -0.00206 -0.00364 -0.00582 1.94733 A18 1.81275 -0.00012 0.00172 -0.00115 0.00053 1.81328 A19 1.92851 -0.00007 -0.00106 0.00108 0.00001 1.92852 A20 1.90188 0.00008 0.00015 -0.00039 -0.00026 1.90161 A21 1.84995 0.00003 0.00034 -0.00029 0.00009 1.85004 A22 1.95815 0.00005 0.00023 0.00025 0.00051 1.95866 A23 1.94918 -0.00007 0.00033 -0.00113 -0.00083 1.94835 A24 1.87192 -0.00001 0.00004 0.00043 0.00046 1.87239 A25 1.89726 -0.00011 0.00326 -0.00033 0.00369 1.90094 A26 1.89861 -0.00024 0.00342 -0.00189 0.00185 1.90046 A27 2.07661 0.00004 -0.00006 0.00028 0.00019 2.07679 A28 2.00085 0.00002 -0.00005 0.00011 0.00000 2.00085 A29 2.20569 -0.00006 0.00026 -0.00038 -0.00015 2.20554 A30 2.00130 0.00001 -0.00016 0.00002 -0.00010 2.00120 A31 2.07674 0.00003 -0.00015 -0.00028 -0.00030 2.07644 A32 2.20514 -0.00003 0.00002 0.00026 0.00041 2.20555 A33 1.90632 0.00006 0.00095 -0.00065 0.00028 1.90660 A34 1.92615 0.00002 -0.00022 -0.00028 -0.00051 1.92565 A35 1.91810 -0.00009 0.00028 -0.00035 -0.00003 1.91807 A36 1.85310 -0.00001 0.00002 -0.00025 -0.00023 1.85287 A37 1.92552 -0.00005 -0.00078 0.00019 -0.00059 1.92492 A38 1.93362 0.00007 -0.00024 0.00133 0.00106 1.93468 A39 1.91829 0.00009 -0.00032 0.00015 -0.00016 1.91813 A40 1.92649 -0.00009 0.00065 -0.00090 -0.00026 1.92623 A41 1.90737 -0.00009 -0.00020 -0.00102 -0.00122 1.90615 A42 1.93416 0.00003 -0.00026 0.00089 0.00062 1.93478 A43 1.92429 -0.00001 -0.00013 0.00077 0.00064 1.92493 A44 1.85218 0.00006 0.00028 0.00009 0.00037 1.85255 A45 1.84804 0.00029 0.00450 0.00386 0.00874 1.85679 A46 1.87182 0.00011 0.00066 -0.00064 -0.00013 1.87170 A47 1.91553 0.00004 -0.00201 0.00075 -0.00129 1.91424 A48 1.87313 -0.00008 0.00015 -0.00006 0.00004 1.87317 A49 1.91939 -0.00023 -0.00168 -0.00337 -0.00516 1.91423 A50 2.02700 -0.00009 -0.00102 -0.00007 -0.00108 2.02592 D1 3.10028 -0.00007 0.00177 -0.00320 -0.00138 3.09890 D2 -0.94742 -0.00006 0.00088 -0.00307 -0.00218 -0.94960 D3 1.07707 0.00000 0.00192 -0.00243 -0.00064 1.07643 D4 0.94084 -0.00006 0.00254 -0.00307 -0.00048 0.94036 D5 -3.10686 -0.00005 0.00165 -0.00293 -0.00128 -3.10814 D6 -1.08237 0.00001 0.00269 -0.00229 0.00026 -1.08211 D7 -1.06943 -0.00003 0.00202 -0.00287 -0.00081 -1.07024 D8 1.16605 -0.00002 0.00113 -0.00273 -0.00161 1.16444 D9 -3.09264 0.00003 0.00217 -0.00209 -0.00007 -3.09271 D10 2.14524 0.00017 0.00597 -0.00123 0.00472 2.14996 D11 -0.98762 0.00000 -0.00187 -0.00139 -0.00331 -0.99093 D12 0.00570 0.00009 0.00595 -0.00091 0.00503 0.01073 D13 -3.12717 -0.00007 -0.00188 -0.00108 -0.00299 -3.13016 D14 -2.14149 0.00008 0.00634 -0.00194 0.00442 -2.13707 D15 1.00883 -0.00008 -0.00150 -0.00211 -0.00361 1.00522 D16 -3.09273 -0.00006 0.00072 -0.00293 -0.00221 -3.09494 D17 -1.06178 -0.00003 0.00118 -0.00378 -0.00261 -1.06439 D18 1.07582 0.00002 0.00091 -0.00254 -0.00163 1.07419 D19 -0.99362 0.00000 0.00182 -0.00328 -0.00147 -0.99509 D20 1.03733 0.00003 0.00227 -0.00413 -0.00187 1.03546 D21 -3.10826 0.00007 0.00200 -0.00288 -0.00089 -3.10915 D22 1.16038 -0.00005 0.00139 -0.00271 -0.00133 1.15905 D23 -3.09185 -0.00002 0.00184 -0.00356 -0.00173 -3.09358 D24 -0.95425 0.00002 0.00158 -0.00231 -0.00075 -0.95500 D25 -0.00388 0.00005 -0.00239 0.00442 0.00203 -0.00186 D26 2.20942 -0.00003 -0.00356 0.00545 0.00190 2.21131 D27 -2.10232 0.00002 -0.00082 0.00647 0.00570 -2.09662 D28 -2.21867 0.00012 -0.00218 0.00556 0.00338 -2.21529 D29 -0.00537 0.00004 -0.00336 0.00660 0.00325 -0.00212 D30 1.96608 0.00009 -0.00061 0.00761 0.00705 1.97313 D31 2.09428 0.00004 -0.00517 0.00426 -0.00096 2.09332 D32 -1.97561 -0.00005 -0.00634 0.00529 -0.00109 -1.97670 D33 -0.00416 0.00000 -0.00360 0.00631 0.00272 -0.00145 D34 1.79859 0.00011 0.02044 0.00013 0.02054 1.81913 D35 -0.27489 0.00017 0.02172 0.00007 0.02170 -0.25319 D36 -2.37232 0.00008 0.02084 -0.00092 0.01987 -2.35245 D37 -3.09492 -0.00006 0.00172 -0.00339 -0.00169 -3.09661 D38 -0.93587 0.00001 0.00143 -0.00263 -0.00121 -0.93708 D39 1.07365 0.00005 0.00172 -0.00246 -0.00075 1.07290 D40 0.95443 -0.00009 0.00248 -0.00441 -0.00192 0.95251 D41 3.11348 -0.00003 0.00219 -0.00364 -0.00145 3.11203 D42 -1.16018 0.00001 0.00248 -0.00348 -0.00099 -1.16117 D43 -1.07452 0.00017 0.00225 -0.00082 0.00152 -1.07300 D44 1.08453 0.00023 0.00196 -0.00006 0.00199 1.08652 D45 3.09405 0.00027 0.00225 0.00011 0.00245 3.09650 D46 0.28214 -0.00020 -0.01586 -0.01031 -0.02616 0.25598 D47 -1.78978 -0.00026 -0.01586 -0.01100 -0.02687 -1.81664 D48 2.37879 -0.00003 -0.01473 -0.00879 -0.02349 2.35531 D49 0.99130 -0.00001 -0.00061 -0.00221 -0.00278 0.98851 D50 -2.14672 -0.00007 -0.00187 -0.00221 -0.00405 -2.15077 D51 3.13264 -0.00002 -0.00169 -0.00094 -0.00261 3.13003 D52 -0.00538 -0.00007 -0.00295 -0.00095 -0.00388 -0.00925 D53 -1.00398 -0.00007 -0.00110 -0.00190 -0.00300 -1.00698 D54 2.14118 -0.00013 -0.00236 -0.00191 -0.00426 2.13692 D55 -1.07282 -0.00010 0.00100 -0.00230 -0.00129 -1.07411 D56 1.06581 -0.00007 0.00089 -0.00168 -0.00079 1.06502 D57 3.09646 -0.00010 0.00148 -0.00269 -0.00121 3.09526 D58 3.10913 0.00000 0.00189 -0.00279 -0.00089 3.10824 D59 -1.03543 0.00004 0.00178 -0.00218 -0.00039 -1.03582 D60 0.99523 0.00001 0.00238 -0.00319 -0.00081 0.99442 D61 0.95704 -0.00001 0.00136 -0.00268 -0.00133 0.95572 D62 3.09567 0.00003 0.00125 -0.00207 -0.00083 3.09484 D63 -1.15686 0.00000 0.00184 -0.00308 -0.00125 -1.15810 D64 0.45510 -0.00021 -0.03208 -0.00527 -0.03735 0.41775 D65 2.45109 -0.00011 -0.02941 -0.00381 -0.03323 2.41786 D66 -1.61580 -0.00013 -0.03157 -0.00385 -0.03551 -1.65131 D67 -0.45845 0.00025 0.02960 0.01044 0.03994 -0.41851 D68 -2.45353 0.00002 0.02666 0.00938 0.03592 -2.41762 D69 1.60990 0.00035 0.02891 0.01176 0.04066 1.65056 D70 -0.00344 0.00007 0.00090 0.00367 0.00457 0.00112 D71 3.13427 0.00014 0.00224 0.00367 0.00594 3.14021 D72 -3.13555 -0.00011 -0.00762 0.00349 -0.00415 -3.13970 D73 0.00216 -0.00005 -0.00629 0.00349 -0.00278 -0.00062 D74 -0.00265 -0.00001 -0.00167 0.00395 0.00227 -0.00037 D75 -2.13673 0.00002 -0.00210 0.00440 0.00230 -2.13444 D76 2.10106 -0.00006 -0.00220 0.00327 0.00107 2.10213 D77 -2.10572 0.00000 -0.00252 0.00486 0.00233 -2.10339 D78 2.04338 0.00003 -0.00295 0.00531 0.00235 2.04573 D79 -0.00200 -0.00005 -0.00306 0.00418 0.00112 -0.00088 D80 2.13053 0.00000 -0.00192 0.00425 0.00232 2.13285 D81 -0.00356 0.00003 -0.00235 0.00469 0.00235 -0.00121 D82 -2.04894 -0.00005 -0.00245 0.00357 0.00112 -2.04783 Item Value Threshold Converged? Maximum Force 0.000591 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.058277 0.001800 NO RMS Displacement 0.010246 0.001200 NO Predicted change in Energy=-3.129843D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.153647 -1.160329 0.257029 2 6 0 -2.616408 -1.373265 0.309789 3 6 0 -1.907782 -0.014414 0.595479 4 6 0 -2.969641 1.110528 0.731687 5 1 0 -1.213141 -0.036801 1.454987 6 1 0 -2.332887 -2.188067 1.001786 7 1 0 -2.478501 2.090226 0.889000 8 1 0 -4.666822 -2.110128 0.011211 9 8 0 -2.094854 -1.804276 -0.965184 10 8 0 -1.045332 0.204443 -0.541711 11 6 0 -4.462894 -0.065935 -0.742641 12 1 0 -5.128654 -0.280511 -1.563101 13 6 0 -3.853616 1.103904 -0.497622 14 1 0 -3.938254 2.004201 -1.084880 15 6 0 -4.562762 -0.633659 1.660979 16 1 0 -5.659612 -0.508897 1.697503 17 1 0 -4.312304 -1.376324 2.436749 18 6 0 -3.859918 0.714915 1.942618 19 1 0 -3.253605 0.657181 2.862119 20 1 0 -4.608597 1.507776 2.117732 21 6 0 -1.430635 -0.693025 -1.597986 22 1 0 -0.508371 -1.080154 -2.050774 23 1 0 -2.127040 -0.185034 -2.279518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552813 0.000000 3 C 2.543930 1.558924 0.000000 4 C 2.604605 2.544013 1.552931 0.000000 5 H 3.368085 2.250949 1.105341 2.219194 0.000000 6 H 2.219476 1.105959 2.251792 3.370332 2.467219 7 H 3.711012 3.514296 2.200315 1.107146 2.538842 8 H 1.107200 2.199162 3.513643 3.711083 4.279145 9 O 2.479335 1.443380 2.382073 3.484352 3.123877 10 O 3.487437 2.383799 1.443925 2.479012 2.018207 11 C 1.514158 2.495242 2.884757 2.405725 3.923176 12 H 2.244458 3.318616 3.886425 3.444180 4.949696 13 C 2.405467 2.884262 2.496353 1.514152 3.476492 14 H 3.444034 3.885828 3.319825 2.244277 4.247688 15 C 1.554295 2.482141 2.927059 2.538465 3.408611 16 H 2.183405 3.454558 3.941472 3.285009 4.478034 17 H 2.196134 2.720300 3.320662 3.300668 3.516104 18 C 2.538509 2.927959 2.481439 1.554174 2.794332 19 H 3.301502 3.323119 2.720283 2.196566 2.573932 20 H 3.284506 3.941811 3.453798 2.182911 3.788677 21 C 3.327799 2.346996 2.345095 3.323962 3.130267 22 H 4.315139 3.178364 3.177548 4.312660 3.725003 23 H 3.390046 2.890655 2.888390 3.384644 3.847559 6 7 8 9 10 6 H 0.000000 7 H 4.282256 0.000000 8 H 2.536644 4.816870 0.000000 9 O 2.018149 4.330396 2.768016 0.000000 10 O 3.124786 2.767144 4.333377 2.305597 0.000000 11 C 3.476119 3.353967 2.188288 2.946009 3.434125 12 H 4.246614 4.319317 2.457488 3.447218 4.236973 13 C 3.924018 2.187806 3.354134 3.430652 2.949142 14 H 4.950403 2.456518 4.319714 4.232842 3.450096 15 C 2.796973 3.515628 2.216422 3.789149 4.233978 16 H 3.790874 4.186715 2.528469 4.634157 5.178273 17 H 2.576070 4.216079 2.558786 4.083304 4.695014 18 C 3.412374 2.215830 3.516006 4.232858 3.788716 19 H 3.521931 2.558828 4.216973 4.695713 4.082585 20 H 4.481456 2.527120 4.186890 5.176192 4.633376 21 C 3.131776 3.876804 3.882087 1.441007 1.438620 22 H 3.724843 4.751315 4.754508 2.054212 2.053239 23 H 3.849867 3.916611 3.924782 2.085774 2.083690 11 12 13 14 15 11 C 0.000000 12 H 1.078162 0.000000 13 C 1.341558 2.162769 0.000000 14 H 2.162831 2.620240 1.078225 0.000000 15 C 2.471776 3.292361 2.860345 3.858505 0.000000 16 H 2.753662 3.311437 3.268229 4.125578 1.104527 17 H 3.442139 4.226823 3.869426 4.895889 1.102768 18 C 2.860756 3.858838 2.471057 3.291525 1.546597 19 H 3.870346 4.896698 3.442011 4.226347 2.196109 20 H 3.267955 4.125162 2.751942 3.309459 2.190084 21 C 3.212390 3.721120 3.211011 3.718395 4.520464 22 H 4.286970 4.714263 4.286381 4.712781 5.514940 23 H 2.798640 3.087403 2.795994 3.082273 4.654194 16 17 18 19 20 16 H 0.000000 17 H 1.764696 0.000000 18 C 2.190136 2.195928 0.000000 19 H 2.916323 2.331721 1.102920 0.000000 20 H 2.312617 2.916778 1.104451 1.764548 0.000000 21 C 5.364550 5.004997 4.518804 5.003880 5.361859 22 H 6.396187 5.890288 5.513830 5.889921 6.394191 23 H 5.329226 5.332703 4.651796 5.330564 5.325368 21 22 23 21 C 0.000000 22 H 1.097933 0.000000 23 H 1.098873 1.863775 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 -0.725736 1.302361 0.097447 2 6 0 0.426865 0.779992 -0.802482 3 6 0 0.427941 -0.778932 -0.801903 4 6 0 -0.722357 -1.302240 0.100625 5 1 0 0.405425 -1.233079 -1.809386 6 1 0 0.405850 1.234139 -1.810676 7 1 0 -0.705576 -2.408256 0.147743 8 1 0 -0.710678 2.408606 0.140876 9 8 0 1.719987 1.153348 -0.281151 10 8 0 1.722326 -1.152248 -0.282167 11 6 0 -0.600705 0.672790 1.468826 12 1 0 -0.521898 1.313189 2.332604 13 6 0 -0.599768 -0.668767 1.470421 14 1 0 -0.519528 -1.307048 2.335713 15 6 0 -2.041076 0.770817 -0.537514 16 1 0 -2.903230 1.153577 0.037087 17 1 0 -2.157177 1.161690 -1.562129 18 6 0 -2.039132 -0.775777 -0.535296 19 1 0 -2.155499 -1.170028 -1.558750 20 1 0 -2.899753 -1.159033 0.041123 21 6 0 2.327381 -0.000596 0.332026 22 1 0 3.388284 0.001229 0.049292 23 1 0 2.114812 -0.001681 1.410143 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0272400 1.1694532 1.0615867 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 388.0423133806 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder\Endo_Product_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000589 0.000105 -0.000101 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114051624440 A.U. after 11 cycles NFock= 10 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 -0.000167454 -0.000138347 0.000048015 2 6 0.000309060 0.000206699 0.000079420 3 6 -0.000159251 0.000056575 -0.000038248 4 6 -0.000137983 0.000148182 0.000264057 5 1 0.000184455 0.000019918 0.000325124 6 1 -0.000025267 0.000000473 0.000141542 7 1 0.000123963 -0.000016999 -0.000087610 8 1 -0.000028375 0.000024289 -0.000070228 9 8 0.000493989 0.000235131 -0.000524098 10 8 0.000268676 0.000034524 0.000437006 11 6 -0.000015976 0.000302447 0.000006121 12 1 -0.000016598 0.000059827 -0.000000585 13 6 -0.000017865 -0.000187936 -0.000302780 14 1 -0.000087163 -0.000040546 0.000001140 15 6 -0.000037410 0.000063396 0.000106584 16 1 0.000045040 0.000041761 -0.000004512 17 1 0.000018104 0.000040131 0.000028626 18 6 -0.000165606 -0.000054288 0.000241033 19 1 -0.000043423 -0.000054825 -0.000075687 20 1 -0.000066397 -0.000030188 0.000011680 21 6 -0.000491015 -0.000615916 -0.000300618 22 1 0.000106309 -0.000040696 -0.000139109 23 1 -0.000089812 -0.000053610 -0.000146874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000615916 RMS 0.000190319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000710212 RMS 0.000114949 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 12 13 14 15 16 DE= -2.80D-05 DEPred=-3.13D-05 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 5.0454D+00 3.3237D-01 Trust test= 8.93D-01 RLast= 1.11D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00266 0.00613 0.00627 0.00904 0.01473 Eigenvalues --- 0.01924 0.02328 0.02525 0.03099 0.03652 Eigenvalues --- 0.04109 0.04442 0.04637 0.04725 0.04914 Eigenvalues --- 0.04937 0.05109 0.05366 0.06610 0.06972 Eigenvalues --- 0.07511 0.07620 0.07892 0.08142 0.08345 Eigenvalues --- 0.08403 0.09085 0.09468 0.09829 0.10182 Eigenvalues --- 0.11384 0.12009 0.12359 0.15706 0.15971 Eigenvalues --- 0.16465 0.18177 0.20507 0.21716 0.22303 Eigenvalues --- 0.24465 0.26487 0.26817 0.28245 0.28500 Eigenvalues --- 0.29552 0.29791 0.30383 0.30965 0.31445 Eigenvalues --- 0.31531 0.33810 0.35937 0.36772 0.36908 Eigenvalues --- 0.37183 0.37228 0.37249 0.37277 0.37476 Eigenvalues --- 0.41057 0.49003 0.64916 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.07595921D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.65241 0.34339 0.03171 -0.12248 0.09498 Iteration 1 RMS(Cart)= 0.00102420 RMS(Int)= 0.00006852 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00006851 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93439 0.00036 0.00032 0.00041 0.00075 2.93514 R2 2.09231 0.00001 -0.00005 0.00007 0.00002 2.09233 R3 2.86134 0.00015 0.00050 0.00001 0.00052 2.86187 R4 2.93719 0.00016 -0.00005 0.00072 0.00066 2.93785 R5 2.94594 -0.00010 0.00012 -0.00045 -0.00028 2.94566 R6 2.08996 0.00008 -0.00042 0.00056 0.00014 2.09010 R7 2.72759 0.00052 0.00122 -0.00006 0.00121 2.72881 R8 2.93461 0.00024 0.00053 -0.00011 0.00043 2.93504 R9 2.08879 0.00037 0.00052 0.00074 0.00127 2.09006 R10 2.72862 0.00020 0.00030 -0.00018 0.00007 2.72870 R11 2.09220 0.00003 0.00012 -0.00006 0.00006 2.09226 R12 2.86133 0.00023 0.00038 0.00011 0.00048 2.86181 R13 2.93696 0.00024 0.00061 0.00001 0.00061 2.93757 R14 2.72311 -0.00050 -0.00092 -0.00055 -0.00145 2.72166 R15 2.71860 0.00071 0.00145 0.00082 0.00222 2.72081 R16 2.03743 0.00000 0.00006 -0.00006 0.00000 2.03743 R17 2.53518 -0.00023 -0.00044 0.00007 -0.00036 2.53481 R18 2.03755 -0.00003 -0.00006 -0.00005 -0.00011 2.03745 R19 2.08725 -0.00004 -0.00018 0.00000 -0.00018 2.08707 R20 2.08393 0.00000 0.00008 -0.00011 -0.00003 2.08390 R21 2.92265 -0.00013 0.00002 -0.00013 -0.00014 2.92250 R22 2.08422 -0.00008 -0.00028 -0.00007 -0.00035 2.08387 R23 2.08711 0.00003 0.00015 -0.00017 -0.00002 2.08709 R24 2.07479 0.00016 0.00054 -0.00009 0.00045 2.07524 R25 2.07657 0.00012 -0.00017 0.00022 0.00004 2.07661 A1 1.92703 0.00001 0.00047 -0.00014 0.00033 1.92736 A2 1.90047 0.00001 0.00011 0.00049 0.00060 1.90107 A3 1.85079 0.00002 0.00007 -0.00030 -0.00020 1.85059 A4 1.95928 -0.00001 -0.00051 -0.00023 -0.00073 1.95855 A5 1.94897 0.00000 -0.00004 0.00068 0.00062 1.94959 A6 1.87306 -0.00003 -0.00009 -0.00051 -0.00060 1.87246 A7 1.91421 -0.00005 -0.00026 0.00016 -0.00010 1.91411 A8 1.95635 0.00000 0.00042 -0.00085 -0.00041 1.95594 A9 1.94836 0.00001 -0.00019 0.00033 0.00002 1.94838 A10 1.99433 -0.00003 -0.00050 -0.00005 -0.00060 1.99374 A11 1.83166 0.00008 0.00007 0.00027 0.00055 1.83221 A12 1.81323 0.00000 0.00046 0.00024 0.00065 1.81388 A13 1.91419 0.00002 0.00012 0.00002 0.00014 1.91433 A14 1.99381 0.00004 -0.00021 0.00031 0.00008 1.99390 A15 1.83309 -0.00018 -0.00123 0.00000 -0.00110 1.83199 A16 1.95647 -0.00005 -0.00092 0.00000 -0.00090 1.95557 A17 1.94733 0.00014 0.00240 -0.00025 0.00206 1.94939 A18 1.81328 0.00004 -0.00006 -0.00010 -0.00019 1.81309 A19 1.92852 -0.00006 -0.00101 -0.00016 -0.00118 1.92734 A20 1.90161 -0.00002 0.00037 -0.00020 0.00014 1.90176 A21 1.85004 0.00004 0.00006 0.00006 0.00016 1.85021 A22 1.95866 0.00000 -0.00017 -0.00002 -0.00016 1.95850 A23 1.94835 0.00006 0.00120 0.00010 0.00128 1.94963 A24 1.87239 -0.00002 -0.00044 0.00022 -0.00022 1.87217 A25 1.90094 0.00015 -0.00051 -0.00018 -0.00013 1.90082 A26 1.90046 0.00014 -0.00012 0.00010 0.00029 1.90075 A27 2.07679 0.00005 -0.00013 0.00032 0.00016 2.07695 A28 2.00085 0.00001 0.00018 -0.00001 0.00013 2.00098 A29 2.20554 -0.00006 0.00006 -0.00031 -0.00028 2.20525 A30 2.00120 0.00002 -0.00011 0.00002 -0.00006 2.00114 A31 2.07644 0.00006 0.00019 0.00026 0.00054 2.07697 A32 2.20555 -0.00009 -0.00028 -0.00028 -0.00048 2.20507 A33 1.90660 0.00000 0.00016 -0.00019 -0.00004 1.90656 A34 1.92565 0.00001 0.00003 0.00042 0.00045 1.92609 A35 1.91807 0.00005 0.00019 -0.00011 0.00010 1.91817 A36 1.85287 0.00002 0.00020 0.00009 0.00030 1.85316 A37 1.92492 -0.00004 -0.00020 -0.00012 -0.00032 1.92461 A38 1.93468 -0.00004 -0.00037 -0.00009 -0.00048 1.93421 A39 1.91813 -0.00005 -0.00026 0.00012 -0.00012 1.91801 A40 1.92623 0.00003 0.00038 -0.00047 -0.00010 1.92613 A41 1.90615 0.00006 0.00042 -0.00003 0.00039 1.90654 A42 1.93478 -0.00001 -0.00035 0.00003 -0.00033 1.93444 A43 1.92493 -0.00002 -0.00033 0.00000 -0.00033 1.92460 A44 1.85255 0.00001 0.00017 0.00035 0.00052 1.85307 A45 1.85679 -0.00021 -0.00155 0.00000 -0.00124 1.85555 A46 1.87170 0.00003 0.00094 0.00007 0.00091 1.87261 A47 1.91424 0.00000 -0.00017 0.00029 0.00008 1.91432 A48 1.87317 0.00008 -0.00057 -0.00006 -0.00069 1.87248 A49 1.91423 0.00016 0.00172 0.00008 0.00174 1.91597 A50 2.02592 -0.00007 -0.00055 -0.00035 -0.00089 2.02503 D1 3.09890 0.00002 0.00039 -0.00140 -0.00096 3.09794 D2 -0.94960 -0.00006 -0.00016 -0.00200 -0.00215 -0.95175 D3 1.07643 -0.00006 0.00054 -0.00203 -0.00159 1.07484 D4 0.94036 0.00001 0.00065 -0.00135 -0.00067 0.93970 D5 -3.10814 -0.00007 0.00009 -0.00195 -0.00185 -3.10999 D6 -1.08211 -0.00006 0.00079 -0.00198 -0.00129 -1.08340 D7 -1.07024 0.00004 0.00066 -0.00084 -0.00016 -1.07040 D8 1.16444 -0.00005 0.00011 -0.00144 -0.00134 1.16310 D9 -3.09271 -0.00004 0.00080 -0.00147 -0.00078 -3.09349 D10 2.14996 0.00001 0.00294 -0.00070 0.00223 2.15219 D11 -0.99093 0.00002 0.00027 0.00092 0.00115 -0.98977 D12 0.01073 -0.00001 0.00260 -0.00072 0.00188 0.01260 D13 -3.13016 0.00001 -0.00007 0.00090 0.00080 -3.12935 D14 -2.13707 0.00002 0.00303 -0.00107 0.00198 -2.13509 D15 1.00522 0.00004 0.00036 0.00055 0.00091 1.00613 D16 -3.09494 -0.00002 0.00110 -0.00116 -0.00006 -3.09499 D17 -1.06439 0.00001 0.00145 -0.00091 0.00054 -1.06385 D18 1.07419 0.00000 0.00113 -0.00083 0.00030 1.07449 D19 -0.99509 0.00000 0.00170 -0.00113 0.00056 -0.99453 D20 1.03546 0.00003 0.00205 -0.00088 0.00116 1.03661 D21 -3.10915 0.00003 0.00173 -0.00080 0.00092 -3.10823 D22 1.15905 -0.00003 0.00098 -0.00134 -0.00036 1.15869 D23 -3.09358 0.00000 0.00133 -0.00109 0.00023 -3.09336 D24 -0.95500 -0.00001 0.00101 -0.00100 -0.00001 -0.95501 D25 -0.00186 -0.00001 -0.00125 0.00147 0.00022 -0.00164 D26 2.21131 -0.00004 -0.00255 0.00172 -0.00082 2.21049 D27 -2.09662 -0.00008 -0.00345 0.00175 -0.00167 -2.09829 D28 -2.21529 0.00005 -0.00121 0.00253 0.00132 -2.21397 D29 -0.00212 0.00003 -0.00250 0.00278 0.00029 -0.00183 D30 1.97313 -0.00001 -0.00341 0.00281 -0.00056 1.97257 D31 2.09332 0.00002 -0.00156 0.00210 0.00050 2.09382 D32 -1.97670 0.00000 -0.00286 0.00236 -0.00054 -1.97723 D33 -0.00145 -0.00004 -0.00376 0.00239 -0.00138 -0.00283 D34 1.81913 -0.00008 0.00042 -0.00127 -0.00086 1.81827 D35 -0.25319 -0.00007 0.00077 -0.00180 -0.00108 -0.25427 D36 -2.35245 -0.00008 0.00106 -0.00197 -0.00095 -2.35340 D37 -3.09661 0.00008 0.00161 -0.00074 0.00085 -3.09576 D38 -0.93708 0.00003 0.00099 -0.00101 -0.00003 -0.93712 D39 1.07290 0.00001 0.00069 -0.00082 -0.00014 1.07276 D40 0.95251 0.00005 0.00249 -0.00117 0.00132 0.95383 D41 3.11203 0.00000 0.00187 -0.00143 0.00044 3.11247 D42 -1.16117 -0.00001 0.00157 -0.00124 0.00034 -1.16084 D43 -1.07300 -0.00006 0.00160 -0.00088 0.00080 -1.07220 D44 1.08652 -0.00011 0.00098 -0.00114 -0.00008 1.08644 D45 3.09650 -0.00012 0.00068 -0.00095 -0.00018 3.09632 D46 0.25598 0.00003 0.00532 -0.00226 0.00306 0.25904 D47 -1.81664 0.00005 0.00466 -0.00216 0.00248 -1.81417 D48 2.35531 0.00001 0.00452 -0.00196 0.00259 2.35789 D49 0.98851 0.00005 -0.00001 0.00045 0.00047 0.98898 D50 -2.15077 0.00001 -0.00183 0.00038 -0.00143 -2.15220 D51 3.13003 -0.00005 -0.00114 0.00009 -0.00103 3.12900 D52 -0.00925 -0.00009 -0.00296 0.00002 -0.00293 -0.01218 D53 -1.00698 0.00002 -0.00004 0.00036 0.00032 -1.00666 D54 2.13692 -0.00002 -0.00186 0.00029 -0.00157 2.13534 D55 -1.07411 0.00000 0.00105 -0.00074 0.00032 -1.07379 D56 1.06502 -0.00003 0.00069 -0.00093 -0.00024 1.06478 D57 3.09526 0.00003 0.00136 -0.00080 0.00056 3.09582 D58 3.10824 0.00002 0.00156 -0.00064 0.00092 3.10917 D59 -1.03582 -0.00002 0.00119 -0.00084 0.00036 -1.03546 D60 0.99442 0.00004 0.00186 -0.00070 0.00116 0.99558 D61 0.95572 -0.00001 0.00130 -0.00083 0.00046 0.95618 D62 3.09484 -0.00004 0.00093 -0.00103 -0.00010 3.09474 D63 -1.15810 0.00002 0.00160 -0.00090 0.00070 -1.15741 D64 0.41775 0.00000 0.00217 0.00039 0.00259 0.42034 D65 2.41786 0.00000 0.00126 0.00035 0.00163 2.41949 D66 -1.65131 -0.00007 0.00109 0.00014 0.00119 -1.65012 D67 -0.41851 -0.00007 -0.00493 0.00120 -0.00381 -0.42232 D68 -2.41762 -0.00003 -0.00500 0.00114 -0.00394 -2.42156 D69 1.65056 -0.00010 -0.00510 0.00158 -0.00350 1.64706 D70 0.00112 -0.00005 -0.00062 -0.00043 -0.00105 0.00008 D71 3.14021 -0.00001 0.00134 -0.00035 0.00102 3.14122 D72 -3.13970 -0.00004 -0.00353 0.00133 -0.00221 3.14127 D73 -0.00062 0.00001 -0.00157 0.00141 -0.00015 -0.00077 D74 -0.00037 -0.00002 -0.00153 0.00114 -0.00039 -0.00077 D75 -2.13444 0.00000 -0.00160 0.00164 0.00003 -2.13440 D76 2.10213 0.00001 -0.00139 0.00119 -0.00020 2.10193 D77 -2.10339 -0.00002 -0.00172 0.00152 -0.00021 -2.10360 D78 2.04573 -0.00001 -0.00179 0.00201 0.00022 2.04595 D79 -0.00088 0.00000 -0.00158 0.00157 -0.00001 -0.00090 D80 2.13285 0.00001 -0.00162 0.00154 -0.00008 2.13277 D81 -0.00121 0.00002 -0.00169 0.00203 0.00034 -0.00087 D82 -2.04783 0.00003 -0.00147 0.00159 0.00011 -2.04772 Item Value Threshold Converged? Maximum Force 0.000710 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.004112 0.001800 NO RMS Displacement 0.001024 0.001200 YES Predicted change in Energy=-5.185449D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.153211 -1.160305 0.256553 2 6 0 -2.615561 -1.373022 0.309845 3 6 0 -1.907473 -0.014105 0.595735 4 6 0 -2.969701 1.110805 0.731914 5 1 0 -1.213304 -0.035997 1.456499 6 1 0 -2.332470 -2.187088 1.003002 7 1 0 -2.477549 2.090152 0.888465 8 1 0 -4.666395 -2.109822 0.009613 9 8 0 -2.093364 -1.804944 -0.965283 10 8 0 -1.043433 0.202479 -0.540733 11 6 0 -4.463196 -0.065216 -0.742548 12 1 0 -5.130422 -0.278886 -1.562053 13 6 0 -3.853734 1.104335 -0.497667 14 1 0 -3.939828 2.004814 -1.084331 15 6 0 -4.562720 -0.633808 1.660841 16 1 0 -5.659492 -0.509154 1.697139 17 1 0 -4.311987 -1.376033 2.436920 18 6 0 -3.860526 0.714956 1.942778 19 1 0 -3.254473 0.656977 2.862213 20 1 0 -4.609832 1.507257 2.117687 21 6 0 -1.430552 -0.694165 -1.598642 22 1 0 -0.508320 -1.080262 -2.052950 23 1 0 -2.127735 -0.186614 -2.279745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553208 0.000000 3 C 2.544044 1.558774 0.000000 4 C 2.604728 2.544200 1.553157 0.000000 5 H 3.368530 2.251394 1.106013 2.219259 0.000000 6 H 2.219587 1.106033 2.251298 3.369814 2.466857 7 H 3.711149 3.513889 2.199676 1.107177 2.538009 8 H 1.107212 2.199757 3.513861 3.711189 4.279961 9 O 2.480205 1.444022 2.382947 3.485691 3.125493 10 O 3.487630 2.382703 1.443964 2.480967 2.018579 11 C 1.514435 2.496325 2.885365 2.405742 3.924087 12 H 2.244809 3.320491 3.887616 3.444161 4.951209 13 C 2.405645 2.884865 2.496872 1.514406 3.477211 14 H 3.444050 3.886796 3.321012 2.244804 4.249078 15 C 1.554645 2.482550 2.927255 2.538561 3.408478 16 H 2.183613 3.454905 3.941550 3.284951 4.477765 17 H 2.196759 2.720720 3.320618 3.300476 3.515503 18 C 2.538823 2.928491 2.482030 1.554495 2.794313 19 H 3.301470 3.323204 2.720603 2.196640 2.573444 20 H 3.284541 3.942260 3.454509 2.183477 3.788827 21 C 3.327448 2.346788 2.346321 3.325416 3.132773 22 H 4.315720 3.179461 3.179599 4.314469 3.728770 23 H 3.388721 2.889898 2.889058 3.385601 3.849466 6 7 8 9 10 6 H 0.000000 7 H 4.281231 0.000000 8 H 2.537714 4.816970 0.000000 9 O 2.019246 4.330791 2.768368 0.000000 10 O 3.123261 2.768142 4.333067 2.304852 0.000000 11 C 3.476963 3.353894 2.188024 2.948282 3.436156 12 H 4.248443 4.319156 2.457190 3.450899 4.240081 13 C 3.924247 2.187940 3.353886 3.432415 2.951778 14 H 4.951020 2.457126 4.319125 4.235311 3.454420 15 C 2.796327 3.516313 2.217187 3.790226 4.234582 16 H 3.790298 4.187494 2.529056 4.635174 5.179044 17 H 2.575348 4.216315 2.560443 4.084268 4.694845 18 C 3.411743 2.217061 3.516521 4.234333 3.790313 19 H 3.520718 2.559937 4.217348 4.696696 4.083541 20 H 4.480746 2.529305 4.186936 5.177644 4.635607 21 C 3.132224 3.877412 3.880882 1.440240 1.439792 22 H 3.727121 4.751979 4.754339 2.054397 2.053915 23 H 3.849706 3.917089 3.922331 2.085181 2.085969 11 12 13 14 15 11 C 0.000000 12 H 1.078162 0.000000 13 C 1.341365 2.162441 0.000000 14 H 2.162349 2.619354 1.078170 0.000000 15 C 2.471737 3.291703 2.860587 3.858276 0.000000 16 H 2.753230 3.309875 3.268223 4.124786 1.104430 17 H 3.442401 4.226743 3.869628 4.895696 1.102753 18 C 2.860569 3.858005 2.471322 3.291415 1.546521 19 H 3.869997 4.895830 3.442097 4.226297 2.195661 20 H 3.267280 4.123325 2.752109 3.308986 2.189768 21 C 3.213316 3.723282 3.212252 3.720950 4.520879 22 H 4.288183 4.716673 4.287560 4.714993 5.516314 23 H 2.798587 3.088644 2.796681 3.084648 4.653746 16 17 18 19 20 16 H 0.000000 17 H 1.764802 0.000000 18 C 2.189764 2.195503 0.000000 19 H 2.915712 2.330739 1.102734 0.000000 20 H 2.311831 2.916159 1.104443 1.764736 0.000000 21 C 5.364730 5.005335 4.520182 5.005147 5.363318 22 H 6.397179 5.891884 5.515971 5.892213 6.396239 23 H 5.328503 5.332223 4.652428 5.331126 5.326107 21 22 23 21 C 0.000000 22 H 1.098171 0.000000 23 H 1.098896 1.863477 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 -0.724973 1.302574 0.096315 2 6 0 0.427863 0.778527 -0.803019 3 6 0 0.427846 -0.780246 -0.800921 4 6 0 -0.723393 -1.302148 0.101611 5 1 0 0.404476 -1.235720 -1.808523 6 1 0 0.406349 1.231134 -1.811976 7 1 0 -0.705721 -2.408142 0.149635 8 1 0 -0.708919 2.408817 0.139749 9 8 0 1.721625 1.152412 -0.281876 10 8 0 1.723094 -1.152439 -0.282426 11 6 0 -0.602015 0.673792 1.468549 12 1 0 -0.525373 1.314625 2.332200 13 6 0 -0.601262 -0.667570 1.471217 14 1 0 -0.523228 -1.304723 2.337471 15 6 0 -2.040603 0.771207 -0.539051 16 1 0 -2.902717 1.154880 0.034812 17 1 0 -2.156089 1.160654 -1.564262 18 6 0 -2.039924 -0.775310 -0.535292 19 1 0 -2.155942 -1.170077 -1.558386 20 1 0 -2.901199 -1.156941 0.041212 21 6 0 2.327693 -0.000054 0.333587 22 1 0 3.389426 0.000541 0.053050 23 1 0 2.113784 0.000545 1.411462 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269929 1.1686451 1.0611572 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 387.9969793051 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder\Endo_Product_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000389 0.000205 0.000164 Ang= 0.05 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) = -0.114056281726 A.U. after 10 cycles NFock= 9 Conv=0.60D-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 -0.000073482 0.000011837 0.000057267 2 6 0.000011381 0.000112511 -0.000016082 3 6 -0.000004329 -0.000101445 -0.000038253 4 6 -0.000052949 0.000056835 0.000017819 5 1 0.000018135 0.000009089 0.000051412 6 1 -0.000019417 -0.000021636 -0.000005667 7 1 0.000002260 -0.000016513 -0.000004359 8 1 0.000022195 0.000033373 0.000013086 9 8 0.000173701 0.000039183 -0.000000796 10 8 0.000006322 0.000002488 -0.000052560 11 6 -0.000016439 -0.000001362 0.000082742 12 1 0.000018977 0.000004657 -0.000019939 13 6 0.000065291 -0.000034419 -0.000036024 14 1 -0.000010238 0.000003457 0.000001555 15 6 0.000028943 -0.000033863 -0.000065562 16 1 -0.000002994 0.000002985 -0.000011579 17 1 0.000002065 -0.000008739 -0.000021138 18 6 -0.000003231 0.000007402 -0.000011984 19 1 0.000005670 -0.000009793 -0.000002880 20 1 -0.000009475 0.000004333 -0.000004344 21 6 -0.000145936 -0.000138045 0.000087845 22 1 0.000014925 -0.000005625 -0.000025901 23 1 -0.000031375 0.000083289 0.000005342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173701 RMS 0.000048103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121208 RMS 0.000022072 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 12 13 14 15 16 17 DE= -4.66D-06 DEPred=-5.19D-06 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-02 DXNew= 5.0454D+00 4.0631D-02 Trust test= 8.98D-01 RLast= 1.35D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00265 0.00608 0.00625 0.00906 0.01521 Eigenvalues --- 0.01928 0.02406 0.02742 0.03106 0.03654 Eigenvalues --- 0.04165 0.04385 0.04644 0.04750 0.04910 Eigenvalues --- 0.04940 0.05087 0.05367 0.06646 0.06989 Eigenvalues --- 0.07461 0.07683 0.07900 0.08156 0.08330 Eigenvalues --- 0.08426 0.09099 0.09466 0.09808 0.10187 Eigenvalues --- 0.11469 0.12154 0.12365 0.15732 0.15972 Eigenvalues --- 0.16452 0.18195 0.20751 0.21714 0.22312 Eigenvalues --- 0.24526 0.26611 0.26966 0.28070 0.28579 Eigenvalues --- 0.29480 0.29920 0.30489 0.31009 0.31446 Eigenvalues --- 0.31544 0.34013 0.36062 0.36820 0.36944 Eigenvalues --- 0.37208 0.37228 0.37248 0.37272 0.37553 Eigenvalues --- 0.40463 0.49139 0.64815 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.70392296D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93618 0.01709 0.10647 -0.04929 -0.01047 Iteration 1 RMS(Cart)= 0.00172601 RMS(Int)= 0.00000358 Iteration 2 RMS(Cart)= 0.00000398 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93514 0.00001 -0.00010 0.00021 0.00011 2.93525 R2 2.09233 -0.00004 0.00001 -0.00011 -0.00011 2.09222 R3 2.86187 -0.00003 0.00003 -0.00014 -0.00011 2.86176 R4 2.93785 -0.00010 -0.00008 -0.00035 -0.00043 2.93742 R5 2.94566 -0.00007 0.00004 0.00000 0.00004 2.94569 R6 2.09010 0.00001 0.00004 0.00002 0.00005 2.09015 R7 2.72881 -0.00001 -0.00005 0.00010 0.00004 2.72885 R8 2.93504 0.00002 0.00001 0.00010 0.00011 2.93515 R9 2.09006 0.00005 -0.00004 0.00028 0.00024 2.09030 R10 2.72870 0.00000 0.00008 0.00005 0.00013 2.72882 R11 2.09226 -0.00001 0.00005 -0.00009 -0.00004 2.09222 R12 2.86181 -0.00003 -0.00001 -0.00007 -0.00008 2.86173 R13 2.93757 -0.00001 0.00021 -0.00035 -0.00014 2.93743 R14 2.72166 -0.00012 0.00003 -0.00021 -0.00017 2.72149 R15 2.72081 -0.00002 -0.00005 0.00014 0.00009 2.72090 R16 2.03743 0.00000 -0.00001 0.00003 0.00002 2.03745 R17 2.53481 -0.00002 0.00001 -0.00004 -0.00003 2.53478 R18 2.03745 0.00000 -0.00001 0.00001 0.00000 2.03744 R19 2.08707 0.00000 -0.00001 0.00005 0.00004 2.08711 R20 2.08390 -0.00001 -0.00003 0.00000 -0.00004 2.08386 R21 2.92250 0.00001 0.00013 -0.00017 -0.00004 2.92246 R22 2.08387 0.00000 0.00002 -0.00001 0.00002 2.08388 R23 2.08709 0.00001 -0.00002 0.00002 0.00000 2.08709 R24 2.07524 0.00003 -0.00007 0.00014 0.00008 2.07532 R25 2.07661 0.00006 -0.00006 0.00018 0.00012 2.07673 A1 1.92736 0.00000 -0.00008 0.00008 0.00000 1.92736 A2 1.90107 -0.00002 0.00017 0.00004 0.00021 1.90128 A3 1.85059 0.00001 -0.00008 0.00005 -0.00002 1.85057 A4 1.95855 0.00001 0.00002 -0.00003 -0.00001 1.95854 A5 1.94959 -0.00001 0.00004 -0.00005 -0.00001 1.94958 A6 1.87246 0.00001 -0.00007 -0.00009 -0.00016 1.87230 A7 1.91411 0.00001 0.00005 -0.00002 0.00003 1.91414 A8 1.95594 0.00000 -0.00006 -0.00021 -0.00027 1.95566 A9 1.94838 -0.00002 0.00047 0.00011 0.00058 1.94895 A10 1.99374 0.00000 0.00004 0.00014 0.00018 1.99392 A11 1.83221 0.00001 -0.00028 0.00001 -0.00026 1.83194 A12 1.81388 0.00000 -0.00023 0.00000 -0.00023 1.81364 A13 1.91433 0.00000 -0.00001 -0.00009 -0.00011 1.91422 A14 1.99390 0.00000 -0.00003 0.00025 0.00021 1.99411 A15 1.83199 0.00000 -0.00026 -0.00003 -0.00029 1.83170 A16 1.95557 0.00000 0.00003 -0.00009 -0.00006 1.95551 A17 1.94939 -0.00003 0.00060 -0.00061 -0.00001 1.94938 A18 1.81309 0.00003 -0.00032 0.00058 0.00026 1.81335 A19 1.92734 0.00000 0.00009 -0.00015 -0.00006 1.92728 A20 1.90176 -0.00002 0.00006 -0.00028 -0.00022 1.90154 A21 1.85021 0.00000 -0.00006 0.00017 0.00011 1.85032 A22 1.95850 0.00000 -0.00006 0.00009 0.00002 1.95852 A23 1.94963 0.00001 0.00005 -0.00003 0.00002 1.94965 A24 1.87217 0.00000 -0.00008 0.00021 0.00013 1.87230 A25 1.90082 -0.00002 -0.00060 -0.00015 -0.00075 1.90007 A26 1.90075 -0.00004 -0.00062 0.00009 -0.00052 1.90023 A27 2.07695 0.00001 -0.00001 0.00005 0.00004 2.07699 A28 2.00098 0.00001 0.00003 0.00003 0.00006 2.00104 A29 2.20525 -0.00002 -0.00002 -0.00008 -0.00010 2.20516 A30 2.00114 -0.00001 0.00001 -0.00006 -0.00006 2.00108 A31 2.07697 0.00001 0.00002 0.00000 0.00002 2.07699 A32 2.20507 0.00000 -0.00002 0.00006 0.00004 2.20511 A33 1.90656 -0.00001 -0.00013 0.00012 -0.00001 1.90655 A34 1.92609 -0.00002 0.00002 -0.00013 -0.00011 1.92598 A35 1.91817 0.00001 -0.00003 0.00001 -0.00002 1.91815 A36 1.85316 0.00001 0.00001 0.00006 0.00007 1.85323 A37 1.92461 0.00000 0.00011 -0.00018 -0.00008 1.92453 A38 1.93421 0.00001 0.00002 0.00013 0.00015 1.93435 A39 1.91801 -0.00001 0.00001 0.00006 0.00006 1.91807 A40 1.92613 0.00000 -0.00005 -0.00003 -0.00008 1.92605 A41 1.90654 0.00000 0.00007 -0.00007 0.00001 1.90655 A42 1.93444 0.00000 0.00001 -0.00011 -0.00009 1.93435 A43 1.92460 0.00000 -0.00001 0.00000 0.00000 1.92460 A44 1.85307 0.00000 -0.00004 0.00015 0.00011 1.85319 A45 1.85555 0.00003 -0.00083 0.00002 -0.00080 1.85474 A46 1.87261 -0.00001 -0.00001 -0.00002 -0.00004 1.87257 A47 1.91432 0.00004 0.00029 0.00038 0.00066 1.91499 A48 1.87248 -0.00001 -0.00006 0.00026 0.00019 1.87267 A49 1.91597 -0.00006 0.00041 -0.00060 -0.00019 1.91578 A50 2.02503 0.00001 0.00010 -0.00002 0.00009 2.02511 D1 3.09794 0.00000 -0.00030 -0.00043 -0.00073 3.09721 D2 -0.95175 0.00000 -0.00025 -0.00042 -0.00067 -0.95243 D3 1.07484 0.00000 -0.00027 -0.00049 -0.00077 1.07408 D4 0.93970 0.00000 -0.00039 -0.00047 -0.00086 0.93884 D5 -3.10999 0.00001 -0.00033 -0.00047 -0.00080 -3.11079 D6 -1.08340 0.00000 -0.00035 -0.00054 -0.00089 -1.08429 D7 -1.07040 0.00000 -0.00034 -0.00041 -0.00076 -1.07115 D8 1.16310 0.00001 -0.00029 -0.00041 -0.00070 1.16240 D9 -3.09349 0.00000 -0.00031 -0.00048 -0.00079 -3.09428 D10 2.15219 -0.00001 -0.00022 0.00045 0.00023 2.15242 D11 -0.98977 0.00000 0.00011 0.00006 0.00017 -0.98960 D12 0.01260 0.00000 -0.00025 0.00034 0.00009 0.01270 D13 -3.12935 0.00001 0.00008 -0.00005 0.00003 -3.12932 D14 -2.13509 0.00000 -0.00026 0.00048 0.00022 -2.13487 D15 1.00613 0.00001 0.00006 0.00010 0.00016 1.00629 D16 -3.09499 -0.00001 -0.00003 -0.00051 -0.00054 -3.09553 D17 -1.06385 -0.00001 -0.00008 -0.00045 -0.00053 -1.06438 D18 1.07449 -0.00001 -0.00006 -0.00037 -0.00043 1.07406 D19 -0.99453 0.00000 -0.00015 -0.00042 -0.00056 -0.99509 D20 1.03661 -0.00001 -0.00020 -0.00035 -0.00055 1.03606 D21 -3.10823 0.00000 -0.00018 -0.00028 -0.00045 -3.10868 D22 1.15869 0.00001 -0.00015 -0.00055 -0.00069 1.15800 D23 -3.09336 0.00000 -0.00020 -0.00048 -0.00068 -3.09404 D24 -0.95501 0.00001 -0.00018 -0.00040 -0.00058 -0.95560 D25 -0.00164 0.00000 0.00037 0.00077 0.00113 -0.00051 D26 2.21049 0.00000 0.00037 0.00076 0.00113 2.21163 D27 -2.09829 0.00003 -0.00019 0.00156 0.00137 -2.09692 D28 -2.21397 -0.00001 0.00037 0.00097 0.00134 -2.21263 D29 -0.00183 -0.00001 0.00037 0.00096 0.00133 -0.00050 D30 1.97257 0.00002 -0.00018 0.00175 0.00157 1.97414 D31 2.09382 -0.00002 0.00079 0.00090 0.00169 2.09550 D32 -1.97723 -0.00002 0.00079 0.00089 0.00168 -1.97555 D33 -0.00283 0.00001 0.00024 0.00168 0.00192 -0.00091 D34 1.81827 -0.00003 -0.00314 -0.00144 -0.00458 1.81369 D35 -0.25427 -0.00003 -0.00329 -0.00148 -0.00476 -0.25903 D36 -2.35340 -0.00004 -0.00311 -0.00164 -0.00475 -2.35814 D37 -3.09576 0.00000 -0.00018 -0.00058 -0.00076 -3.09652 D38 -0.93712 -0.00001 -0.00016 -0.00076 -0.00092 -0.93804 D39 1.07276 -0.00001 -0.00026 -0.00056 -0.00082 1.07194 D40 0.95383 0.00000 -0.00015 -0.00076 -0.00091 0.95292 D41 3.11247 -0.00001 -0.00013 -0.00094 -0.00107 3.11140 D42 -1.16084 -0.00001 -0.00022 -0.00074 -0.00097 -1.16181 D43 -1.07220 -0.00001 -0.00015 -0.00104 -0.00119 -1.07339 D44 1.08644 -0.00002 -0.00013 -0.00122 -0.00135 1.08509 D45 3.09632 -0.00003 -0.00023 -0.00102 -0.00125 3.09507 D46 0.25904 0.00000 0.00290 -0.00133 0.00157 0.26061 D47 -1.81417 0.00001 0.00276 -0.00087 0.00188 -1.81228 D48 2.35789 0.00001 0.00260 -0.00080 0.00180 2.35970 D49 0.98898 0.00001 -0.00014 0.00042 0.00029 0.98927 D50 -2.15220 0.00000 0.00004 -0.00017 -0.00013 -2.15233 D51 3.12900 0.00000 -0.00002 0.00009 0.00007 3.12907 D52 -0.01218 -0.00001 0.00015 -0.00050 -0.00035 -0.01253 D53 -1.00666 0.00002 -0.00005 0.00025 0.00020 -1.00646 D54 2.13534 0.00001 0.00012 -0.00034 -0.00022 2.13512 D55 -1.07379 0.00001 -0.00011 -0.00035 -0.00045 -1.07424 D56 1.06478 0.00001 -0.00012 -0.00047 -0.00058 1.06419 D57 3.09582 0.00001 -0.00015 -0.00034 -0.00049 3.09532 D58 3.10917 0.00001 -0.00021 -0.00025 -0.00046 3.10870 D59 -1.03546 0.00000 -0.00022 -0.00037 -0.00059 -1.03605 D60 0.99558 0.00001 -0.00025 -0.00025 -0.00050 0.99508 D61 0.95618 -0.00001 -0.00011 -0.00048 -0.00059 0.95559 D62 3.09474 -0.00001 -0.00012 -0.00060 -0.00072 3.09402 D63 -1.15741 -0.00001 -0.00015 -0.00048 -0.00063 -1.15804 D64 0.42034 0.00004 0.00515 0.00070 0.00585 0.42620 D65 2.41949 0.00004 0.00468 0.00099 0.00567 2.42516 D66 -1.65012 0.00007 0.00499 0.00120 0.00619 -1.64393 D67 -0.42232 -0.00003 -0.00498 0.00043 -0.00456 -0.42688 D68 -2.42156 -0.00003 -0.00454 0.00032 -0.00422 -2.42577 D69 1.64706 0.00001 -0.00490 0.00057 -0.00433 1.64273 D70 0.00008 -0.00001 0.00011 -0.00009 0.00002 0.00010 D71 3.14122 0.00000 -0.00008 0.00055 0.00047 -3.14149 D72 3.14127 0.00000 0.00047 -0.00051 -0.00005 3.14123 D73 -0.00077 0.00002 0.00028 0.00013 0.00041 -0.00036 D74 -0.00077 0.00000 0.00021 0.00059 0.00079 0.00003 D75 -2.13440 0.00001 0.00026 0.00066 0.00092 -2.13349 D76 2.10193 0.00000 0.00030 0.00054 0.00084 2.10277 D77 -2.10360 0.00000 0.00032 0.00054 0.00086 -2.10273 D78 2.04595 0.00001 0.00037 0.00062 0.00099 2.04694 D79 -0.00090 0.00000 0.00041 0.00050 0.00091 0.00001 D80 2.13277 -0.00001 0.00023 0.00051 0.00074 2.13351 D81 -0.00087 0.00000 0.00028 0.00059 0.00087 0.00000 D82 -2.04772 -0.00001 0.00032 0.00047 0.00079 -2.04693 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.010975 0.001800 NO RMS Displacement 0.001727 0.001200 NO Predicted change in Energy=-9.638743D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.152394 -1.160384 0.256287 2 6 0 -2.614746 -1.373164 0.311022 3 6 0 -1.906744 -0.014039 0.596248 4 6 0 -2.969234 1.110736 0.732156 5 1 0 -1.212287 -0.035288 1.456958 6 1 0 -2.332562 -2.186721 1.005192 7 1 0 -2.477239 2.090088 0.889003 8 1 0 -4.665366 -2.109877 0.009073 9 8 0 -2.090771 -1.806363 -0.962969 10 8 0 -1.043268 0.201998 -0.540837 11 6 0 -4.461704 -0.065423 -0.743075 12 1 0 -5.128433 -0.279111 -1.562993 13 6 0 -3.852449 1.104168 -0.497960 14 1 0 -3.938488 2.004703 -1.084544 15 6 0 -4.563068 -0.633716 1.659919 16 1 0 -5.659832 -0.508472 1.695024 17 1 0 -4.313521 -1.376120 2.436182 18 6 0 -3.860572 0.714732 1.942495 19 1 0 -3.254770 0.656157 2.862068 20 1 0 -4.609700 1.507194 2.117434 21 6 0 -1.432842 -0.694012 -1.598445 22 1 0 -0.511745 -1.078104 -2.056837 23 1 0 -2.133543 -0.186629 -2.276152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553266 0.000000 3 C 2.544135 1.558794 0.000000 4 C 2.604670 2.544165 1.553214 0.000000 5 H 3.369226 2.251660 1.106139 2.219363 0.000000 6 H 2.219463 1.106062 2.251466 3.369440 2.467342 7 H 3.711070 3.513842 2.199664 1.107154 2.537696 8 H 1.107155 2.199765 3.513873 3.711073 4.280660 9 O 2.480758 1.444044 2.382740 3.486347 3.124819 10 O 3.486855 2.382507 1.444031 2.481060 2.018925 11 C 1.514376 2.496510 2.885177 2.405644 3.924254 12 H 2.244788 3.320769 3.887398 3.444057 4.951339 13 C 2.405628 2.885053 2.496687 1.514363 3.477142 14 H 3.444032 3.887144 3.320899 2.244778 4.248879 15 C 1.554418 2.482391 2.927704 2.538537 3.409845 16 H 2.183420 3.454809 3.941756 3.284550 4.478977 17 H 2.196463 2.720690 3.321625 3.300798 3.517721 18 C 2.538606 2.927985 2.482122 1.554421 2.794940 19 H 3.300855 3.321988 2.720344 2.196520 2.573745 20 H 3.284656 3.942008 3.454580 2.183416 3.789181 21 C 3.324680 2.346105 2.345981 3.324051 3.133377 22 H 4.314120 3.180633 3.180741 4.313786 3.731619 23 H 3.381893 2.886675 2.886505 3.381043 3.848082 6 7 8 9 10 6 H 0.000000 7 H 4.280832 0.000000 8 H 2.537741 4.816833 0.000000 9 O 2.019107 4.331454 2.768669 0.000000 10 O 3.123853 2.768682 4.332062 2.304121 0.000000 11 C 3.477008 3.353805 2.187921 2.949670 3.434839 12 H 4.248699 4.319053 2.457138 3.452523 4.238495 13 C 3.924216 2.187900 3.353804 3.433793 2.950805 14 H 4.951165 2.457118 4.319042 4.237106 3.453645 15 C 2.795648 3.516263 2.216936 3.790369 4.234470 16 H 3.789870 4.187013 2.529010 4.635477 5.178466 17 H 2.574686 4.216668 2.559893 4.084110 4.695493 18 C 3.410540 2.216994 3.516281 4.234364 3.790387 19 H 3.518580 2.560019 4.216669 4.695722 4.083719 20 H 4.479670 2.529071 4.187062 5.178180 4.635664 21 C 3.133145 3.876774 3.877886 1.440148 1.439839 22 H 3.731008 4.751692 4.752379 2.054320 2.054126 23 H 3.848012 3.914048 3.915516 2.085622 2.085918 11 12 13 14 15 11 C 0.000000 12 H 1.078173 0.000000 13 C 1.341348 2.162381 0.000000 14 H 2.162355 2.619292 1.078169 0.000000 15 C 2.471358 3.291284 2.860361 3.857906 0.000000 16 H 2.752477 3.309029 3.267479 4.123721 1.104450 17 H 3.442028 4.226218 3.869574 4.895522 1.102733 18 C 2.860470 3.857933 2.471345 3.291362 1.546500 19 H 3.869679 4.895560 3.442051 4.226322 2.195582 20 H 3.267650 4.123775 2.752480 3.309186 2.189747 21 C 3.209485 3.718977 3.209208 3.718255 4.518727 22 H 4.284118 4.711271 4.284006 4.710798 5.515883 23 H 2.790224 3.080018 2.789760 3.078911 4.647057 16 17 18 19 20 16 H 0.000000 17 H 1.764846 0.000000 18 C 2.189704 2.195575 0.000000 19 H 2.915934 2.330768 1.102742 0.000000 20 H 2.311734 2.915959 1.104442 1.764817 0.000000 21 C 5.361792 5.004178 4.518483 5.003853 5.361482 22 H 6.395603 5.893177 5.515755 5.893001 6.395431 23 H 5.320577 5.326658 4.646727 5.326231 5.320150 21 22 23 21 C 0.000000 22 H 1.098212 0.000000 23 H 1.098957 1.863614 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 -0.724170 1.302399 0.098000 2 6 0 0.427827 0.779028 -0.802899 3 6 0 0.427783 -0.779766 -0.802121 4 6 0 -0.723716 -1.302271 0.099829 5 1 0 0.404583 -1.234655 -1.810130 6 1 0 0.405158 1.232686 -1.811391 7 1 0 -0.706588 -2.408315 0.146327 8 1 0 -0.707571 2.408517 0.142935 9 8 0 1.722490 1.152086 -0.283342 10 8 0 1.722969 -1.152034 -0.283340 11 6 0 -0.600900 0.671725 1.469274 12 1 0 -0.523650 1.311326 2.333796 13 6 0 -0.600737 -0.669622 1.470204 14 1 0 -0.523017 -1.307965 2.335610 15 6 0 -2.040286 0.772606 -0.537117 16 1 0 -2.901819 1.155441 0.038217 17 1 0 -2.156450 1.164021 -1.561480 18 6 0 -2.040032 -0.773894 -0.536062 19 1 0 -2.156069 -1.166746 -1.559900 20 1 0 -2.901419 -1.156293 0.039763 21 6 0 2.325542 -0.000041 0.335493 22 1 0 3.388547 0.000200 0.059650 23 1 0 2.106758 0.000375 1.412452 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269559 1.1689975 1.0615862 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 388.0213966394 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder\Endo_Product_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000547 -0.000024 0.000107 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) = -0.114057281204 A.U. after 9 cycles NFock= 8 Conv=0.78D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013994 -0.000022596 -0.000026243 2 6 -0.000003017 0.000026153 0.000032994 3 6 0.000018112 -0.000063696 0.000016186 4 6 0.000013033 0.000043729 -0.000003768 5 1 -0.000016694 -0.000001737 -0.000031625 6 1 -0.000004813 -0.000006852 -0.000017708 7 1 0.000004667 -0.000002599 -0.000000457 8 1 0.000014178 -0.000002173 -0.000002608 9 8 0.000062863 0.000050378 -0.000014832 10 8 0.000021388 0.000048359 -0.000009961 11 6 -0.000047103 -0.000002744 0.000018392 12 1 0.000013865 0.000001125 -0.000016886 13 6 0.000011624 0.000016637 -0.000008829 14 1 -0.000000903 0.000001536 -0.000009235 15 6 -0.000013334 -0.000014011 0.000021106 16 1 -0.000006392 -0.000001698 0.000001532 17 1 0.000000720 -0.000003343 0.000008893 18 6 -0.000005125 0.000014419 0.000025272 19 1 0.000001213 -0.000000736 0.000004156 20 1 -0.000008710 0.000004192 0.000002309 21 6 -0.000026409 -0.000130658 0.000017668 22 1 -0.000011631 0.000010344 0.000006117 23 1 -0.000003539 0.000035970 -0.000012472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130658 RMS 0.000026050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064504 RMS 0.000011083 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 12 13 14 15 16 17 18 DE= -9.99D-07 DEPred=-9.64D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.70D-02 DXMaxT set to 3.00D+00 ITU= 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00259 0.00557 0.00628 0.00904 0.01565 Eigenvalues --- 0.01929 0.02389 0.02739 0.03107 0.03637 Eigenvalues --- 0.04146 0.04419 0.04640 0.04724 0.04929 Eigenvalues --- 0.04969 0.05090 0.05426 0.06656 0.06954 Eigenvalues --- 0.07504 0.07652 0.07899 0.08159 0.08363 Eigenvalues --- 0.08448 0.09098 0.09463 0.09810 0.10187 Eigenvalues --- 0.11465 0.11976 0.12361 0.15676 0.15968 Eigenvalues --- 0.16459 0.18169 0.20563 0.22177 0.22330 Eigenvalues --- 0.24482 0.26628 0.26988 0.28138 0.28580 Eigenvalues --- 0.29562 0.30156 0.30594 0.31106 0.31464 Eigenvalues --- 0.31551 0.33886 0.36049 0.36806 0.36907 Eigenvalues --- 0.37207 0.37229 0.37245 0.37304 0.37579 Eigenvalues --- 0.39395 0.48842 0.65224 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-4.35940093D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95611 0.04545 -0.00810 0.01140 -0.00486 Iteration 1 RMS(Cart)= 0.00019421 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93525 0.00002 0.00000 0.00005 0.00004 2.93529 R2 2.09222 0.00000 0.00001 -0.00002 -0.00002 2.09220 R3 2.86176 0.00002 0.00002 0.00002 0.00003 2.86179 R4 2.93742 0.00004 0.00001 0.00016 0.00018 2.93760 R5 2.94569 -0.00001 0.00000 -0.00013 -0.00012 2.94557 R6 2.09015 -0.00001 0.00000 0.00002 0.00002 2.09017 R7 2.72885 0.00001 0.00001 -0.00001 0.00000 2.72885 R8 2.93515 0.00004 0.00000 0.00009 0.00009 2.93524 R9 2.09030 -0.00004 0.00000 -0.00008 -0.00008 2.09022 R10 2.72882 0.00002 0.00000 0.00008 0.00007 2.72890 R11 2.09222 0.00000 0.00001 -0.00001 -0.00001 2.09221 R12 2.86173 0.00002 0.00001 0.00002 0.00003 2.86177 R13 2.93743 0.00004 0.00003 0.00017 0.00021 2.93764 R14 2.72149 -0.00006 -0.00001 -0.00014 -0.00015 2.72133 R15 2.72090 0.00002 0.00001 0.00012 0.00013 2.72103 R16 2.03745 0.00000 0.00000 0.00000 0.00000 2.03745 R17 2.53478 0.00002 0.00000 0.00004 0.00004 2.53482 R18 2.03744 0.00001 0.00000 0.00001 0.00001 2.03746 R19 2.08711 0.00001 -0.00001 0.00002 0.00001 2.08712 R20 2.08386 0.00001 0.00000 0.00001 0.00001 2.08387 R21 2.92246 0.00003 0.00002 0.00006 0.00008 2.92254 R22 2.08388 0.00000 0.00000 0.00001 0.00001 2.08389 R23 2.08709 0.00001 0.00000 0.00001 0.00001 2.08710 R24 2.07532 -0.00002 0.00000 -0.00006 -0.00006 2.07525 R25 2.07673 0.00003 -0.00001 0.00009 0.00008 2.07680 A1 1.92736 0.00000 0.00000 -0.00012 -0.00012 1.92724 A2 1.90128 0.00000 0.00001 0.00007 0.00008 1.90136 A3 1.85057 0.00000 0.00000 -0.00010 -0.00011 1.85046 A4 1.95854 0.00000 0.00000 0.00005 0.00004 1.95858 A5 1.94958 0.00000 0.00001 0.00010 0.00011 1.94969 A6 1.87230 0.00000 -0.00001 0.00000 0.00000 1.87230 A7 1.91414 0.00001 0.00000 0.00006 0.00006 1.91420 A8 1.95566 -0.00001 0.00001 -0.00012 -0.00011 1.95556 A9 1.94895 0.00001 0.00001 0.00017 0.00017 1.94913 A10 1.99392 0.00001 -0.00001 0.00013 0.00012 1.99404 A11 1.83194 -0.00001 -0.00001 -0.00005 -0.00005 1.83189 A12 1.81364 0.00000 -0.00001 -0.00018 -0.00019 1.81346 A13 1.91422 0.00000 0.00000 0.00001 0.00001 1.91424 A14 1.99411 0.00000 -0.00001 0.00001 0.00000 1.99411 A15 1.83170 0.00000 -0.00003 0.00011 0.00008 1.83177 A16 1.95551 0.00000 -0.00001 0.00003 0.00002 1.95553 A17 1.94938 0.00000 0.00008 -0.00012 -0.00004 1.94934 A18 1.81335 -0.00001 -0.00004 -0.00003 -0.00007 1.81328 A19 1.92728 0.00000 -0.00001 -0.00001 -0.00002 1.92726 A20 1.90154 0.00000 0.00001 -0.00012 -0.00011 1.90143 A21 1.85032 0.00000 -0.00001 0.00008 0.00007 1.85039 A22 1.95852 0.00000 -0.00001 0.00003 0.00002 1.95855 A23 1.94965 0.00000 0.00002 0.00002 0.00004 1.94969 A24 1.87230 0.00000 -0.00002 0.00001 -0.00001 1.87229 A25 1.90007 0.00002 -0.00003 0.00002 -0.00001 1.90006 A26 1.90023 -0.00002 -0.00003 -0.00007 -0.00010 1.90013 A27 2.07699 0.00001 0.00000 0.00007 0.00006 2.07705 A28 2.00104 0.00000 0.00000 0.00002 0.00003 2.00107 A29 2.20516 -0.00001 0.00000 -0.00009 -0.00009 2.20507 A30 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A31 2.07699 0.00001 0.00001 0.00005 0.00006 2.07705 A32 2.20511 0.00000 -0.00001 -0.00005 -0.00005 2.20506 A33 1.90655 0.00000 -0.00001 0.00000 -0.00001 1.90654 A34 1.92598 0.00000 0.00001 0.00006 0.00007 1.92605 A35 1.91815 -0.00001 0.00000 -0.00004 -0.00004 1.91811 A36 1.85323 0.00000 0.00000 -0.00001 0.00000 1.85323 A37 1.92453 0.00000 0.00001 0.00001 0.00002 1.92455 A38 1.93435 0.00000 -0.00001 -0.00001 -0.00002 1.93433 A39 1.91807 0.00000 0.00000 0.00002 0.00002 1.91809 A40 1.92605 0.00000 0.00000 -0.00002 -0.00002 1.92603 A41 1.90655 0.00000 0.00001 0.00001 0.00003 1.90658 A42 1.93435 0.00000 0.00000 -0.00001 -0.00001 1.93434 A43 1.92460 0.00000 -0.00001 -0.00003 -0.00003 1.92456 A44 1.85319 0.00000 0.00000 0.00003 0.00002 1.85321 A45 1.85474 0.00000 -0.00006 0.00004 -0.00002 1.85473 A46 1.87257 0.00001 0.00002 0.00002 0.00004 1.87261 A47 1.91499 0.00002 0.00000 0.00023 0.00022 1.91521 A48 1.87267 -0.00001 -0.00003 -0.00001 -0.00003 1.87263 A49 1.91578 -0.00002 0.00007 -0.00026 -0.00018 1.91559 A50 2.02511 0.00000 0.00000 -0.00003 -0.00003 2.02508 D1 3.09721 -0.00001 0.00001 -0.00030 -0.00029 3.09692 D2 -0.95243 0.00000 0.00001 -0.00018 -0.00017 -0.95259 D3 1.07408 0.00000 0.00002 -0.00038 -0.00036 1.07372 D4 0.93884 0.00000 0.00001 -0.00033 -0.00031 0.93853 D5 -3.11079 0.00001 0.00001 -0.00021 -0.00019 -3.11099 D6 -1.08429 0.00000 0.00002 -0.00041 -0.00039 -1.08468 D7 -1.07115 -0.00001 0.00002 -0.00031 -0.00029 -1.07144 D8 1.16240 0.00001 0.00002 -0.00019 -0.00017 1.16223 D9 -3.09428 0.00000 0.00002 -0.00039 -0.00036 -3.09465 D10 2.15242 -0.00001 -0.00005 -0.00021 -0.00026 2.15216 D11 -0.98960 0.00001 0.00003 0.00016 0.00019 -0.98941 D12 0.01270 0.00000 -0.00005 -0.00015 -0.00019 0.01250 D13 -3.12932 0.00001 0.00003 0.00023 0.00026 -3.12906 D14 -2.13487 -0.00001 -0.00005 -0.00030 -0.00035 -2.13522 D15 1.00629 0.00001 0.00003 0.00007 0.00010 1.00639 D16 -3.09553 0.00000 0.00004 0.00001 0.00005 -3.09548 D17 -1.06438 0.00000 0.00004 0.00004 0.00008 -1.06430 D18 1.07406 0.00000 0.00003 0.00003 0.00006 1.07412 D19 -0.99509 0.00000 0.00004 -0.00014 -0.00010 -0.99519 D20 1.03606 0.00000 0.00004 -0.00011 -0.00007 1.03599 D21 -3.10868 -0.00001 0.00003 -0.00012 -0.00008 -3.10877 D22 1.15800 0.00000 0.00003 -0.00001 0.00002 1.15801 D23 -3.09404 0.00000 0.00003 0.00001 0.00005 -3.09399 D24 -0.95560 0.00000 0.00003 0.00000 0.00003 -0.95556 D25 -0.00051 0.00000 -0.00005 0.00039 0.00034 -0.00016 D26 2.21163 0.00000 -0.00006 0.00044 0.00038 2.21201 D27 -2.09692 0.00000 -0.00013 0.00047 0.00034 -2.09658 D28 -2.21263 0.00000 -0.00006 0.00040 0.00035 -2.21229 D29 -0.00050 0.00000 -0.00007 0.00045 0.00038 -0.00012 D30 1.97414 -0.00001 -0.00014 0.00048 0.00034 1.97448 D31 2.09550 0.00001 -0.00004 0.00059 0.00055 2.09605 D32 -1.97555 0.00001 -0.00005 0.00064 0.00059 -1.97496 D33 -0.00091 0.00000 -0.00012 0.00067 0.00055 -0.00036 D34 1.81369 0.00000 -0.00009 -0.00038 -0.00046 1.81323 D35 -0.25903 -0.00001 -0.00009 -0.00051 -0.00059 -0.25963 D36 -2.35814 -0.00001 -0.00007 -0.00055 -0.00062 -2.35876 D37 -3.09652 0.00000 0.00005 -0.00024 -0.00019 -3.09671 D38 -0.93804 0.00000 0.00004 -0.00029 -0.00025 -0.93829 D39 1.07194 0.00000 0.00003 -0.00030 -0.00027 1.07167 D40 0.95292 0.00000 0.00006 -0.00028 -0.00022 0.95270 D41 3.11140 0.00000 0.00006 -0.00033 -0.00027 3.11113 D42 -1.16181 0.00000 0.00004 -0.00034 -0.00030 -1.16210 D43 -1.07339 0.00000 0.00006 -0.00018 -0.00012 -1.07350 D44 1.08509 0.00000 0.00005 -0.00023 -0.00017 1.08492 D45 3.09507 0.00000 0.00004 -0.00024 -0.00020 3.09488 D46 0.26061 -0.00001 0.00029 -0.00064 -0.00035 0.26027 D47 -1.81228 -0.00001 0.00026 -0.00065 -0.00039 -1.81267 D48 2.35970 -0.00001 0.00025 -0.00060 -0.00035 2.35935 D49 0.98927 0.00000 0.00000 0.00009 0.00010 0.98937 D50 -2.15233 0.00000 -0.00002 0.00024 0.00023 -2.15210 D51 3.12907 0.00000 0.00000 0.00001 0.00001 3.12908 D52 -0.01253 0.00000 -0.00002 0.00016 0.00014 -0.01239 D53 -1.00646 0.00000 0.00001 0.00006 0.00007 -1.00639 D54 2.13512 0.00000 -0.00001 0.00021 0.00020 2.13532 D55 -1.07424 0.00001 0.00003 0.00009 0.00012 -1.07412 D56 1.06419 0.00000 0.00003 0.00007 0.00010 1.06429 D57 3.09532 0.00000 0.00003 0.00010 0.00013 3.09546 D58 3.10870 0.00001 0.00003 0.00004 0.00007 3.10878 D59 -1.03605 0.00000 0.00003 0.00002 0.00006 -1.03600 D60 0.99508 0.00000 0.00003 0.00006 0.00009 0.99517 D61 0.95559 0.00000 0.00004 -0.00001 0.00003 0.95561 D62 3.09402 0.00000 0.00004 -0.00003 0.00001 3.09402 D63 -1.15804 0.00000 0.00004 0.00000 0.00004 -1.15799 D64 0.42620 0.00001 0.00026 0.00014 0.00041 0.42661 D65 2.42516 0.00000 0.00021 0.00017 0.00038 2.42554 D66 -1.64393 0.00002 0.00022 0.00030 0.00052 -1.64341 D67 -0.42688 0.00000 -0.00035 0.00035 0.00000 -0.42688 D68 -2.42577 0.00000 -0.00033 0.00031 -0.00002 -2.42580 D69 1.64273 0.00002 -0.00035 0.00051 0.00016 1.64289 D70 0.00010 0.00000 -0.00004 -0.00007 -0.00011 -0.00001 D71 -3.14149 -0.00001 -0.00001 -0.00023 -0.00025 3.14145 D72 3.14123 0.00001 0.00005 0.00034 0.00039 -3.14157 D73 -0.00036 0.00001 0.00007 0.00017 0.00024 -0.00012 D74 0.00003 0.00000 -0.00005 -0.00001 -0.00006 -0.00003 D75 -2.13349 0.00000 -0.00005 0.00001 -0.00004 -2.13352 D76 2.10277 0.00000 -0.00004 0.00001 -0.00004 2.10274 D77 -2.10273 0.00000 -0.00004 0.00002 -0.00003 -2.10276 D78 2.04694 0.00000 -0.00004 0.00004 0.00000 2.04694 D79 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00001 D80 2.13351 0.00000 -0.00004 0.00003 -0.00002 2.13349 D81 0.00000 0.00000 -0.00004 0.00005 0.00000 0.00000 D82 -2.04693 0.00000 -0.00004 0.00004 0.00000 -2.04693 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000747 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-6.931697D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5533 -DE/DX = 0.0 ! ! R2 R(1,8) 1.1072 -DE/DX = 0.0 ! ! R3 R(1,11) 1.5144 -DE/DX = 0.0 ! ! R4 R(1,15) 1.5544 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5588 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1061 -DE/DX = 0.0 ! ! R7 R(2,9) 1.444 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5532 -DE/DX = 0.0 ! ! R9 R(3,5) 1.1061 -DE/DX = 0.0 ! ! R10 R(3,10) 1.444 -DE/DX = 0.0 ! ! R11 R(4,7) 1.1072 -DE/DX = 0.0 ! ! R12 R(4,13) 1.5144 -DE/DX = 0.0 ! ! R13 R(4,18) 1.5544 -DE/DX = 0.0 ! ! R14 R(9,21) 1.4401 -DE/DX = -0.0001 ! ! R15 R(10,21) 1.4398 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0782 -DE/DX = 0.0 ! ! R17 R(11,13) 1.3413 -DE/DX = 0.0 ! ! R18 R(13,14) 1.0782 -DE/DX = 0.0 ! ! R19 R(15,16) 1.1044 -DE/DX = 0.0 ! ! R20 R(15,17) 1.1027 -DE/DX = 0.0 ! ! R21 R(15,18) 1.5465 -DE/DX = 0.0 ! ! R22 R(18,19) 1.1027 -DE/DX = 0.0 ! ! R23 R(18,20) 1.1044 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0982 -DE/DX = 0.0 ! ! R25 R(21,23) 1.099 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.4294 -DE/DX = 0.0 ! ! A2 A(2,1,11) 108.9353 -DE/DX = 0.0 ! ! A3 A(2,1,15) 106.0297 -DE/DX = 0.0 ! ! A4 A(8,1,11) 112.2158 -DE/DX = 0.0 ! ! A5 A(8,1,15) 111.7026 -DE/DX = 0.0 ! ! A6 A(11,1,15) 107.275 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.6722 -DE/DX = 0.0 ! ! A8 A(1,2,6) 112.0513 -DE/DX = 0.0 ! ! A9 A(1,2,9) 111.6669 -DE/DX = 0.0 ! ! A10 A(3,2,6) 114.2432 -DE/DX = 0.0 ! ! A11 A(3,2,9) 104.9626 -DE/DX = 0.0 ! ! A12 A(6,2,9) 103.9142 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.6768 -DE/DX = 0.0 ! ! A14 A(2,3,5) 114.2542 -DE/DX = 0.0 ! ! A15 A(2,3,10) 104.9486 -DE/DX = 0.0 ! ! A16 A(4,3,5) 112.0423 -DE/DX = 0.0 ! ! A17 A(4,3,10) 111.6912 -DE/DX = 0.0 ! ! A18 A(5,3,10) 103.8973 -DE/DX = 0.0 ! ! A19 A(3,4,7) 110.4252 -DE/DX = 0.0 ! ! A20 A(3,4,13) 108.95 -DE/DX = 0.0 ! ! A21 A(3,4,18) 106.0156 -DE/DX = 0.0 ! ! A22 A(7,4,13) 112.2151 -DE/DX = 0.0 ! ! A23 A(7,4,18) 111.707 -DE/DX = 0.0 ! ! A24 A(13,4,18) 107.2746 -DE/DX = 0.0 ! ! A25 A(2,9,21) 108.8659 -DE/DX = 0.0 ! ! A26 A(3,10,21) 108.8753 -DE/DX = 0.0 ! ! A27 A(1,11,12) 119.0025 -DE/DX = 0.0 ! ! A28 A(1,11,13) 114.6514 -DE/DX = 0.0 ! ! A29 A(12,11,13) 126.3461 -DE/DX = 0.0 ! ! A30 A(4,13,11) 114.6533 -DE/DX = 0.0 ! ! A31 A(4,13,14) 119.003 -DE/DX = 0.0 ! ! A32 A(11,13,14) 126.3437 -DE/DX = 0.0 ! ! A33 A(1,15,16) 109.2374 -DE/DX = 0.0 ! ! A34 A(1,15,17) 110.3507 -DE/DX = 0.0 ! ! A35 A(1,15,18) 109.902 -DE/DX = 0.0 ! ! A36 A(16,15,17) 106.1823 -DE/DX = 0.0 ! ! A37 A(16,15,18) 110.2674 -DE/DX = 0.0 ! ! A38 A(17,15,18) 110.8303 -DE/DX = 0.0 ! ! A39 A(4,18,15) 109.8974 -DE/DX = 0.0 ! ! A40 A(4,18,19) 110.3544 -DE/DX = 0.0 ! ! A41 A(4,18,20) 109.2373 -DE/DX = 0.0 ! ! A42 A(15,18,19) 110.8302 -DE/DX = 0.0 ! ! A43 A(15,18,20) 110.2712 -DE/DX = 0.0 ! ! A44 A(19,18,20) 106.1797 -DE/DX = 0.0 ! ! A45 A(9,21,10) 106.2689 -DE/DX = 0.0 ! ! A46 A(9,21,22) 107.2903 -DE/DX = 0.0 ! ! A47 A(9,21,23) 109.7206 -DE/DX = 0.0 ! ! A48 A(10,21,22) 107.2959 -DE/DX = 0.0 ! ! A49 A(10,21,23) 109.7658 -DE/DX = 0.0 ! ! A50 A(22,21,23) 116.0304 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 177.4569 -DE/DX = 0.0 ! ! D2 D(8,1,2,6) -54.57 -DE/DX = 0.0 ! ! D3 D(8,1,2,9) 61.5401 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) 53.7915 -DE/DX = 0.0 ! ! D5 D(11,1,2,6) -178.2354 -DE/DX = 0.0 ! ! D6 D(11,1,2,9) -62.1253 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -61.3725 -DE/DX = 0.0 ! ! D8 D(15,1,2,6) 66.6006 -DE/DX = 0.0 ! ! D9 D(15,1,2,9) -177.2894 -DE/DX = 0.0 ! ! D10 D(2,1,11,12) 123.3244 -DE/DX = 0.0 ! ! D11 D(2,1,11,13) -56.7001 -DE/DX = 0.0 ! ! D12 D(8,1,11,12) 0.7275 -DE/DX = 0.0 ! ! D13 D(8,1,11,13) -179.297 -DE/DX = 0.0 ! ! D14 D(15,1,11,12) -122.3191 -DE/DX = 0.0 ! ! D15 D(15,1,11,13) 57.6564 -DE/DX = 0.0 ! ! D16 D(2,1,15,16) -177.3611 -DE/DX = 0.0 ! ! D17 D(2,1,15,17) -60.9847 -DE/DX = 0.0 ! ! D18 D(2,1,15,18) 61.5391 -DE/DX = 0.0 ! ! D19 D(8,1,15,16) -57.0145 -DE/DX = 0.0 ! ! D20 D(8,1,15,17) 59.3619 -DE/DX = 0.0 ! ! D21 D(8,1,15,18) -178.1144 -DE/DX = 0.0 ! ! D22 D(11,1,15,16) 66.3483 -DE/DX = 0.0 ! ! D23 D(11,1,15,17) -177.2753 -DE/DX = 0.0 ! ! D24 D(11,1,15,18) -54.7516 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -0.029 -DE/DX = 0.0 ! ! D26 D(1,2,3,5) 126.7168 -DE/DX = 0.0 ! ! D27 D(1,2,3,10) -120.1446 -DE/DX = 0.0 ! ! D28 D(6,2,3,4) -126.7746 -DE/DX = 0.0 ! ! D29 D(6,2,3,5) -0.0287 -DE/DX = 0.0 ! ! D30 D(6,2,3,10) 113.1098 -DE/DX = 0.0 ! ! D31 D(9,2,3,4) 120.0635 -DE/DX = 0.0 ! ! D32 D(9,2,3,5) -113.1906 -DE/DX = 0.0 ! ! D33 D(9,2,3,10) -0.0521 -DE/DX = 0.0 ! ! D34 D(1,2,9,21) 103.9168 -DE/DX = 0.0 ! ! D35 D(3,2,9,21) -14.8415 -DE/DX = 0.0 ! ! D36 D(6,2,9,21) -135.1116 -DE/DX = 0.0 ! ! D37 D(2,3,4,7) -177.4172 -DE/DX = 0.0 ! ! D38 D(2,3,4,13) -53.7456 -DE/DX = 0.0 ! ! D39 D(2,3,4,18) 61.4178 -DE/DX = 0.0 ! ! D40 D(5,3,4,7) 54.5984 -DE/DX = 0.0 ! ! D41 D(5,3,4,13) 178.27 -DE/DX = 0.0 ! ! D42 D(5,3,4,18) -66.5665 -DE/DX = 0.0 ! ! D43 D(10,3,4,7) -61.5004 -DE/DX = 0.0 ! ! D44 D(10,3,4,13) 62.1712 -DE/DX = 0.0 ! ! D45 D(10,3,4,18) 177.3347 -DE/DX = 0.0 ! ! D46 D(2,3,10,21) 14.932 -DE/DX = 0.0 ! ! D47 D(4,3,10,21) -103.8361 -DE/DX = 0.0 ! ! D48 D(5,3,10,21) 135.2007 -DE/DX = 0.0 ! ! D49 D(3,4,13,11) 56.6809 -DE/DX = 0.0 ! ! D50 D(3,4,13,14) -123.3193 -DE/DX = 0.0 ! ! D51 D(7,4,13,11) 179.2824 -DE/DX = 0.0 ! ! D52 D(7,4,13,14) -0.7179 -DE/DX = 0.0 ! ! D53 D(18,4,13,11) -57.6662 -DE/DX = 0.0 ! ! D54 D(18,4,13,14) 122.3336 -DE/DX = 0.0 ! ! D55 D(3,4,18,15) -61.5494 -DE/DX = 0.0 ! ! D56 D(3,4,18,19) 60.9737 -DE/DX = 0.0 ! ! D57 D(3,4,18,20) 177.349 -DE/DX = 0.0 ! ! D58 D(7,4,18,15) 178.1156 -DE/DX = 0.0 ! ! D59 D(7,4,18,19) -59.3613 -DE/DX = 0.0 ! ! D60 D(7,4,18,20) 57.014 -DE/DX = 0.0 ! ! D61 D(13,4,18,15) 54.7511 -DE/DX = 0.0 ! ! D62 D(13,4,18,19) 177.2742 -DE/DX = 0.0 ! ! D63 D(13,4,18,20) -66.3505 -DE/DX = 0.0 ! ! D64 D(2,9,21,10) 24.4193 -DE/DX = 0.0 ! ! D65 D(2,9,21,22) 138.9516 -DE/DX = 0.0 ! ! D66 D(2,9,21,23) -94.1904 -DE/DX = 0.0 ! ! D67 D(3,10,21,9) -24.4582 -DE/DX = 0.0 ! ! D68 D(3,10,21,22) -138.9866 -DE/DX = 0.0 ! ! D69 D(3,10,21,23) 94.1218 -DE/DX = 0.0 ! ! D70 D(1,11,13,4) 0.0056 -DE/DX = 0.0 ! ! D71 D(1,11,13,14) 180.0059 -DE/DX = 0.0 ! ! D72 D(12,11,13,4) -180.021 -DE/DX = 0.0 ! ! D73 D(12,11,13,14) -0.0207 -DE/DX = 0.0 ! ! D74 D(1,15,18,4) 0.0014 -DE/DX = 0.0 ! ! D75 D(1,15,18,19) -122.2397 -DE/DX = 0.0 ! ! D76 D(1,15,18,20) 120.48 -DE/DX = 0.0 ! ! D77 D(16,15,18,4) -120.4777 -DE/DX = 0.0 ! ! D78 D(16,15,18,19) 117.2811 -DE/DX = 0.0 ! ! D79 D(16,15,18,20) 0.0008 -DE/DX = 0.0 ! ! D80 D(17,15,18,4) 122.2411 -DE/DX = 0.0 ! ! D81 D(17,15,18,19) -0.0001 -DE/DX = 0.0 ! ! D82 D(17,15,18,20) -117.2804 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.152394 -1.160384 0.256287 2 6 0 -2.614746 -1.373164 0.311022 3 6 0 -1.906744 -0.014039 0.596248 4 6 0 -2.969234 1.110736 0.732156 5 1 0 -1.212287 -0.035288 1.456958 6 1 0 -2.332562 -2.186721 1.005192 7 1 0 -2.477239 2.090088 0.889003 8 1 0 -4.665366 -2.109877 0.009073 9 8 0 -2.090771 -1.806363 -0.962969 10 8 0 -1.043268 0.201998 -0.540837 11 6 0 -4.461704 -0.065423 -0.743075 12 1 0 -5.128433 -0.279111 -1.562993 13 6 0 -3.852449 1.104168 -0.497960 14 1 0 -3.938488 2.004703 -1.084544 15 6 0 -4.563068 -0.633716 1.659919 16 1 0 -5.659832 -0.508472 1.695024 17 1 0 -4.313521 -1.376120 2.436182 18 6 0 -3.860572 0.714732 1.942495 19 1 0 -3.254770 0.656157 2.862068 20 1 0 -4.609700 1.507194 2.117434 21 6 0 -1.432842 -0.694012 -1.598445 22 1 0 -0.511745 -1.078104 -2.056837 23 1 0 -2.133543 -0.186629 -2.276152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553266 0.000000 3 C 2.544135 1.558794 0.000000 4 C 2.604670 2.544165 1.553214 0.000000 5 H 3.369226 2.251660 1.106139 2.219363 0.000000 6 H 2.219463 1.106062 2.251466 3.369440 2.467342 7 H 3.711070 3.513842 2.199664 1.107154 2.537696 8 H 1.107155 2.199765 3.513873 3.711073 4.280660 9 O 2.480758 1.444044 2.382740 3.486347 3.124819 10 O 3.486855 2.382507 1.444031 2.481060 2.018925 11 C 1.514376 2.496510 2.885177 2.405644 3.924254 12 H 2.244788 3.320769 3.887398 3.444057 4.951339 13 C 2.405628 2.885053 2.496687 1.514363 3.477142 14 H 3.444032 3.887144 3.320899 2.244778 4.248879 15 C 1.554418 2.482391 2.927704 2.538537 3.409845 16 H 2.183420 3.454809 3.941756 3.284550 4.478977 17 H 2.196463 2.720690 3.321625 3.300798 3.517721 18 C 2.538606 2.927985 2.482122 1.554421 2.794940 19 H 3.300855 3.321988 2.720344 2.196520 2.573745 20 H 3.284656 3.942008 3.454580 2.183416 3.789181 21 C 3.324680 2.346105 2.345981 3.324051 3.133377 22 H 4.314120 3.180633 3.180741 4.313786 3.731619 23 H 3.381893 2.886675 2.886505 3.381043 3.848082 6 7 8 9 10 6 H 0.000000 7 H 4.280832 0.000000 8 H 2.537741 4.816833 0.000000 9 O 2.019107 4.331454 2.768669 0.000000 10 O 3.123853 2.768682 4.332062 2.304121 0.000000 11 C 3.477008 3.353805 2.187921 2.949670 3.434839 12 H 4.248699 4.319053 2.457138 3.452523 4.238495 13 C 3.924216 2.187900 3.353804 3.433793 2.950805 14 H 4.951165 2.457118 4.319042 4.237106 3.453645 15 C 2.795648 3.516263 2.216936 3.790369 4.234470 16 H 3.789870 4.187013 2.529010 4.635477 5.178466 17 H 2.574686 4.216668 2.559893 4.084110 4.695493 18 C 3.410540 2.216994 3.516281 4.234364 3.790387 19 H 3.518580 2.560019 4.216669 4.695722 4.083719 20 H 4.479670 2.529071 4.187062 5.178180 4.635664 21 C 3.133145 3.876774 3.877886 1.440148 1.439839 22 H 3.731008 4.751692 4.752379 2.054320 2.054126 23 H 3.848012 3.914048 3.915516 2.085622 2.085918 11 12 13 14 15 11 C 0.000000 12 H 1.078173 0.000000 13 C 1.341348 2.162381 0.000000 14 H 2.162355 2.619292 1.078169 0.000000 15 C 2.471358 3.291284 2.860361 3.857906 0.000000 16 H 2.752477 3.309029 3.267479 4.123721 1.104450 17 H 3.442028 4.226218 3.869574 4.895522 1.102733 18 C 2.860470 3.857933 2.471345 3.291362 1.546500 19 H 3.869679 4.895560 3.442051 4.226322 2.195582 20 H 3.267650 4.123775 2.752480 3.309186 2.189747 21 C 3.209485 3.718977 3.209208 3.718255 4.518727 22 H 4.284118 4.711271 4.284006 4.710798 5.515883 23 H 2.790224 3.080018 2.789760 3.078911 4.647057 16 17 18 19 20 16 H 0.000000 17 H 1.764846 0.000000 18 C 2.189704 2.195575 0.000000 19 H 2.915934 2.330768 1.102742 0.000000 20 H 2.311734 2.915959 1.104442 1.764817 0.000000 21 C 5.361792 5.004178 4.518483 5.003853 5.361482 22 H 6.395603 5.893177 5.515755 5.893001 6.395431 23 H 5.320577 5.326658 4.646727 5.326231 5.320150 21 22 23 21 C 0.000000 22 H 1.098212 0.000000 23 H 1.098957 1.863614 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 -0.724170 1.302399 0.098000 2 6 0 0.427827 0.779028 -0.802899 3 6 0 0.427783 -0.779766 -0.802121 4 6 0 -0.723716 -1.302271 0.099829 5 1 0 0.404583 -1.234655 -1.810130 6 1 0 0.405158 1.232686 -1.811391 7 1 0 -0.706588 -2.408315 0.146327 8 1 0 -0.707571 2.408517 0.142935 9 8 0 1.722490 1.152086 -0.283342 10 8 0 1.722969 -1.152034 -0.283340 11 6 0 -0.600900 0.671725 1.469274 12 1 0 -0.523650 1.311326 2.333796 13 6 0 -0.600737 -0.669622 1.470204 14 1 0 -0.523017 -1.307965 2.335610 15 6 0 -2.040286 0.772606 -0.537117 16 1 0 -2.901819 1.155441 0.038217 17 1 0 -2.156450 1.164021 -1.561480 18 6 0 -2.040032 -0.773894 -0.536062 19 1 0 -2.156069 -1.166746 -1.559900 20 1 0 -2.901419 -1.156293 0.039763 21 6 0 2.325542 -0.000041 0.335493 22 1 0 3.388547 0.000200 0.059650 23 1 0 2.106758 0.000375 1.412452 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269559 1.1689975 1.0615862 ********************************************************************** 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 -1.10573 -1.04411 -0.96524 -0.96062 Alpha occ. eigenvalues -- -0.95220 -0.85739 -0.80247 -0.77610 -0.76452 Alpha occ. eigenvalues -- -0.66412 -0.63923 -0.63775 -0.61713 -0.58689 Alpha occ. eigenvalues -- -0.55833 -0.53873 -0.51921 -0.51503 -0.50931 Alpha occ. eigenvalues -- -0.48821 -0.48547 -0.47210 -0.46957 -0.44221 Alpha occ. eigenvalues -- -0.41845 -0.41592 -0.38070 -0.37894 -0.35036 Alpha virt. eigenvalues -- 0.03701 0.06159 0.08179 0.11365 0.12284 Alpha virt. eigenvalues -- 0.12601 0.13298 0.13585 0.14174 0.14835 Alpha virt. eigenvalues -- 0.15501 0.16499 0.17156 0.19036 0.19121 Alpha virt. eigenvalues -- 0.19570 0.20030 0.20333 0.20882 0.20981 Alpha virt. eigenvalues -- 0.21279 0.22445 0.22495 0.22705 0.22743 Alpha virt. eigenvalues -- 0.23013 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.122537 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.899134 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899153 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.122550 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862643 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862692 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 H 0.858970 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858972 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.483869 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.483731 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.159025 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854598 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 C 4.159195 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854594 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.271156 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.858616 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.867845 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.271147 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.867848 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.858616 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.773252 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.865801 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.884056 Mulliken charges: 1 1 C -0.122537 2 C 0.100866 3 C 0.100847 4 C -0.122550 5 H 0.137357 6 H 0.137308 7 H 0.141030 8 H 0.141028 9 O -0.483869 10 O -0.483731 11 C -0.159025 12 H 0.145402 13 C -0.159195 14 H 0.145406 15 C -0.271156 16 H 0.141384 17 H 0.132155 18 C -0.271147 19 H 0.132152 20 H 0.141384 21 C 0.226748 22 H 0.134199 23 H 0.115944 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018491 2 C 0.238174 3 C 0.238205 4 C 0.018480 9 O -0.483869 10 O -0.483731 11 C -0.013622 13 C -0.013790 15 C 0.002383 18 C 0.002389 21 C 0.476891 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2775 Y= -0.0018 Z= -0.0399 Tot= 2.2779 N-N= 3.880213966394D+02 E-N=-6.996404505617D+02 KE=-3.767622430283D+01 1|1| IMPERIAL COLLEGE-CHWS-105|FOpt|RPM6|ZDO|C9H12O2|SMW415|11-Mar-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-4.1523941464,-1.1603835078,0.256286579|C,-2.61474 55164,-1.3731637378,0.3110220965|C,-1.9067442899,-0.0140391582,0.59624 84165|C,-2.9692336617,1.1107364565,0.7321555844|H,-1.2122870537,-0.035 2875749,1.4569583687|H,-2.3325621063,-2.1867208281,1.0051916403|H,-2.4 772391354,2.0900881036,0.8890029575|H,-4.6653661481,-2.1098769989,0.00 90734979|O,-2.0907713875,-1.8063632632,-0.9629690693|O,-1.0432677818,0 .2019977062,-0.540836599|C,-4.4617043033,-0.065422577,-0.7430746552|H, -5.1284328865,-0.2791109931,-1.5629933736|C,-3.8524491237,1.1041678031 ,-0.4979598231|H,-3.9384877234,2.0047034402,-1.0845444153|C,-4.5630682 216,-0.6337164713,1.6599191651|H,-5.6598318318,-0.5084716255,1.6950244 776|H,-4.3135211695,-1.3761196406,2.4361822882|C,-3.8605719704,0.71473 202,1.9424953324|H,-3.2547698176,0.6561567495,2.8620675468|H,-4.609699 8818,1.5071936124,2.1174344541|C,-1.4328417478,-0.6940117042,-1.598444 8303|H,-0.5117453384,-1.0781040478,-2.0568365581|H,-2.1335432473,-0.18 66289833,-2.276152301||Version=EM64W-G09RevD.01|State=1-A|HF=-0.114057 3|RMSD=7.762e-009|RMSF=2.605e-005|Dipole=-0.6518871,0.2199026,0.574318 4|PG=C01 [X(C9H12O2)]||@ LAW OF COMPENSATION: NO CALCULATION IS EVER A COMPLETE FAILURE; IT CAN ALWAYS SERVE AS A BAD EXAMPLE. -- ANON Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 11 17:34:05 2018. 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder\Endo_Product_OPT.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.1523941464,-1.1603835078,0.256286579 C,0,-2.6147455164,-1.3731637378,0.3110220965 C,0,-1.9067442899,-0.0140391582,0.5962484165 C,0,-2.9692336617,1.1107364565,0.7321555844 H,0,-1.2122870537,-0.0352875749,1.4569583687 H,0,-2.3325621063,-2.1867208281,1.0051916403 H,0,-2.4772391354,2.0900881036,0.8890029575 H,0,-4.6653661481,-2.1098769989,0.0090734979 O,0,-2.0907713875,-1.8063632632,-0.9629690693 O,0,-1.0432677818,0.2019977062,-0.540836599 C,0,-4.4617043033,-0.065422577,-0.7430746552 H,0,-5.1284328865,-0.2791109931,-1.5629933736 C,0,-3.8524491237,1.1041678031,-0.4979598231 H,0,-3.9384877234,2.0047034402,-1.0845444153 C,0,-4.5630682216,-0.6337164713,1.6599191651 H,0,-5.6598318318,-0.5084716255,1.6950244776 H,0,-4.3135211695,-1.3761196406,2.4361822882 C,0,-3.8605719704,0.71473202,1.9424953324 H,0,-3.2547698176,0.6561567495,2.8620675468 H,0,-4.6096998818,1.5071936124,2.1174344541 C,0,-1.4328417478,-0.6940117042,-1.5984448303 H,0,-0.5117453384,-1.0781040478,-2.0568365581 H,0,-2.1335432473,-0.1866289833,-2.276152301 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5533 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.1072 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.5144 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.5544 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5588 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.1061 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.444 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5532 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.1061 calculate D2E/DX2 analytically ! ! R10 R(3,10) 1.444 calculate D2E/DX2 analytically ! ! R11 R(4,7) 1.1072 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.5144 calculate D2E/DX2 analytically ! ! R13 R(4,18) 1.5544 calculate D2E/DX2 analytically ! ! R14 R(9,21) 1.4401 calculate D2E/DX2 analytically ! ! R15 R(10,21) 1.4398 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0782 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.3413 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.0782 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.1044 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.1027 calculate D2E/DX2 analytically ! ! R21 R(15,18) 1.5465 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.1027 calculate D2E/DX2 analytically ! ! R23 R(18,20) 1.1044 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0982 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.099 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 110.4294 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 108.9353 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 106.0297 calculate D2E/DX2 analytically ! ! A4 A(8,1,11) 112.2158 calculate D2E/DX2 analytically ! ! A5 A(8,1,15) 111.7026 calculate D2E/DX2 analytically ! ! A6 A(11,1,15) 107.275 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.6722 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 112.0513 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 111.6669 calculate D2E/DX2 analytically ! ! A10 A(3,2,6) 114.2432 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 104.9626 calculate D2E/DX2 analytically ! ! A12 A(6,2,9) 103.9142 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 109.6768 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 114.2542 calculate D2E/DX2 analytically ! ! A15 A(2,3,10) 104.9486 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 112.0423 calculate D2E/DX2 analytically ! ! A17 A(4,3,10) 111.6912 calculate D2E/DX2 analytically ! ! A18 A(5,3,10) 103.8973 calculate D2E/DX2 analytically ! ! A19 A(3,4,7) 110.4252 calculate D2E/DX2 analytically ! ! A20 A(3,4,13) 108.95 calculate D2E/DX2 analytically ! ! A21 A(3,4,18) 106.0156 calculate D2E/DX2 analytically ! ! A22 A(7,4,13) 112.2151 calculate D2E/DX2 analytically ! ! A23 A(7,4,18) 111.707 calculate D2E/DX2 analytically ! ! A24 A(13,4,18) 107.2746 calculate D2E/DX2 analytically ! ! A25 A(2,9,21) 108.8659 calculate D2E/DX2 analytically ! ! A26 A(3,10,21) 108.8753 calculate D2E/DX2 analytically ! ! A27 A(1,11,12) 119.0025 calculate D2E/DX2 analytically ! ! A28 A(1,11,13) 114.6514 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 126.3461 calculate D2E/DX2 analytically ! ! A30 A(4,13,11) 114.6533 calculate D2E/DX2 analytically ! ! A31 A(4,13,14) 119.003 calculate D2E/DX2 analytically ! ! A32 A(11,13,14) 126.3437 calculate D2E/DX2 analytically ! ! A33 A(1,15,16) 109.2374 calculate D2E/DX2 analytically ! ! A34 A(1,15,17) 110.3507 calculate D2E/DX2 analytically ! ! A35 A(1,15,18) 109.902 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 106.1823 calculate D2E/DX2 analytically ! ! A37 A(16,15,18) 110.2674 calculate D2E/DX2 analytically ! ! A38 A(17,15,18) 110.8303 calculate D2E/DX2 analytically ! ! A39 A(4,18,15) 109.8974 calculate D2E/DX2 analytically ! ! A40 A(4,18,19) 110.3544 calculate D2E/DX2 analytically ! ! A41 A(4,18,20) 109.2373 calculate D2E/DX2 analytically ! ! A42 A(15,18,19) 110.8302 calculate D2E/DX2 analytically ! ! A43 A(15,18,20) 110.2712 calculate D2E/DX2 analytically ! ! A44 A(19,18,20) 106.1797 calculate D2E/DX2 analytically ! ! A45 A(9,21,10) 106.2689 calculate D2E/DX2 analytically ! ! A46 A(9,21,22) 107.2903 calculate D2E/DX2 analytically ! ! A47 A(9,21,23) 109.7206 calculate D2E/DX2 analytically ! ! A48 A(10,21,22) 107.2959 calculate D2E/DX2 analytically ! ! A49 A(10,21,23) 109.7658 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.0304 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) 177.4569 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,6) -54.57 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,9) 61.5401 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,3) 53.7915 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,6) -178.2354 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,9) -62.1253 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,3) -61.3725 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,6) 66.6006 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,9) -177.2894 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,12) 123.3244 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,13) -56.7001 calculate D2E/DX2 analytically ! ! D12 D(8,1,11,12) 0.7275 calculate D2E/DX2 analytically ! ! D13 D(8,1,11,13) -179.297 calculate D2E/DX2 analytically ! ! D14 D(15,1,11,12) -122.3191 calculate D2E/DX2 analytically ! ! D15 D(15,1,11,13) 57.6564 calculate D2E/DX2 analytically ! ! D16 D(2,1,15,16) -177.3611 calculate D2E/DX2 analytically ! ! D17 D(2,1,15,17) -60.9847 calculate D2E/DX2 analytically ! ! D18 D(2,1,15,18) 61.5391 calculate D2E/DX2 analytically ! ! D19 D(8,1,15,16) -57.0145 calculate D2E/DX2 analytically ! ! D20 D(8,1,15,17) 59.3619 calculate D2E/DX2 analytically ! ! D21 D(8,1,15,18) -178.1144 calculate D2E/DX2 analytically ! ! D22 D(11,1,15,16) 66.3483 calculate D2E/DX2 analytically ! ! D23 D(11,1,15,17) -177.2753 calculate D2E/DX2 analytically ! ! D24 D(11,1,15,18) -54.7516 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -0.029 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,5) 126.7168 calculate D2E/DX2 analytically ! ! D27 D(1,2,3,10) -120.1446 calculate D2E/DX2 analytically ! ! D28 D(6,2,3,4) -126.7746 calculate D2E/DX2 analytically ! ! D29 D(6,2,3,5) -0.0287 calculate D2E/DX2 analytically ! ! D30 D(6,2,3,10) 113.1098 calculate D2E/DX2 analytically ! ! D31 D(9,2,3,4) 120.0635 calculate D2E/DX2 analytically ! ! D32 D(9,2,3,5) -113.1906 calculate D2E/DX2 analytically ! ! D33 D(9,2,3,10) -0.0521 calculate D2E/DX2 analytically ! ! D34 D(1,2,9,21) 103.9168 calculate D2E/DX2 analytically ! ! D35 D(3,2,9,21) -14.8415 calculate D2E/DX2 analytically ! ! D36 D(6,2,9,21) -135.1116 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,7) -177.4172 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,13) -53.7456 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,18) 61.4178 calculate D2E/DX2 analytically ! ! D40 D(5,3,4,7) 54.5984 calculate D2E/DX2 analytically ! ! D41 D(5,3,4,13) 178.27 calculate D2E/DX2 analytically ! ! D42 D(5,3,4,18) -66.5665 calculate D2E/DX2 analytically ! ! D43 D(10,3,4,7) -61.5004 calculate D2E/DX2 analytically ! ! D44 D(10,3,4,13) 62.1712 calculate D2E/DX2 analytically ! ! D45 D(10,3,4,18) 177.3347 calculate D2E/DX2 analytically ! ! D46 D(2,3,10,21) 14.932 calculate D2E/DX2 analytically ! ! D47 D(4,3,10,21) -103.8361 calculate D2E/DX2 analytically ! ! D48 D(5,3,10,21) 135.2007 calculate D2E/DX2 analytically ! ! D49 D(3,4,13,11) 56.6809 calculate D2E/DX2 analytically ! ! D50 D(3,4,13,14) -123.3193 calculate D2E/DX2 analytically ! ! D51 D(7,4,13,11) 179.2824 calculate D2E/DX2 analytically ! ! D52 D(7,4,13,14) -0.7179 calculate D2E/DX2 analytically ! ! D53 D(18,4,13,11) -57.6662 calculate D2E/DX2 analytically ! ! D54 D(18,4,13,14) 122.3336 calculate D2E/DX2 analytically ! ! D55 D(3,4,18,15) -61.5494 calculate D2E/DX2 analytically ! ! D56 D(3,4,18,19) 60.9737 calculate D2E/DX2 analytically ! ! D57 D(3,4,18,20) 177.349 calculate D2E/DX2 analytically ! ! D58 D(7,4,18,15) 178.1156 calculate D2E/DX2 analytically ! ! D59 D(7,4,18,19) -59.3613 calculate D2E/DX2 analytically ! ! D60 D(7,4,18,20) 57.014 calculate D2E/DX2 analytically ! ! D61 D(13,4,18,15) 54.7511 calculate D2E/DX2 analytically ! ! D62 D(13,4,18,19) 177.2742 calculate D2E/DX2 analytically ! ! D63 D(13,4,18,20) -66.3505 calculate D2E/DX2 analytically ! ! D64 D(2,9,21,10) 24.4193 calculate D2E/DX2 analytically ! ! D65 D(2,9,21,22) 138.9516 calculate D2E/DX2 analytically ! ! D66 D(2,9,21,23) -94.1904 calculate D2E/DX2 analytically ! ! D67 D(3,10,21,9) -24.4582 calculate D2E/DX2 analytically ! ! D68 D(3,10,21,22) -138.9866 calculate D2E/DX2 analytically ! ! D69 D(3,10,21,23) 94.1218 calculate D2E/DX2 analytically ! ! D70 D(1,11,13,4) 0.0056 calculate D2E/DX2 analytically ! ! D71 D(1,11,13,14) -179.9941 calculate D2E/DX2 analytically ! ! D72 D(12,11,13,4) 179.979 calculate D2E/DX2 analytically ! ! D73 D(12,11,13,14) -0.0207 calculate D2E/DX2 analytically ! ! D74 D(1,15,18,4) 0.0014 calculate D2E/DX2 analytically ! ! D75 D(1,15,18,19) -122.2397 calculate D2E/DX2 analytically ! ! D76 D(1,15,18,20) 120.48 calculate D2E/DX2 analytically ! ! D77 D(16,15,18,4) -120.4777 calculate D2E/DX2 analytically ! ! D78 D(16,15,18,19) 117.2811 calculate D2E/DX2 analytically ! ! D79 D(16,15,18,20) 0.0008 calculate D2E/DX2 analytically ! ! D80 D(17,15,18,4) 122.2411 calculate D2E/DX2 analytically ! ! D81 D(17,15,18,19) -0.0001 calculate D2E/DX2 analytically ! ! D82 D(17,15,18,20) -117.2804 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 -4.152394 -1.160384 0.256287 2 6 0 -2.614746 -1.373164 0.311022 3 6 0 -1.906744 -0.014039 0.596248 4 6 0 -2.969234 1.110736 0.732156 5 1 0 -1.212287 -0.035288 1.456958 6 1 0 -2.332562 -2.186721 1.005192 7 1 0 -2.477239 2.090088 0.889003 8 1 0 -4.665366 -2.109877 0.009073 9 8 0 -2.090771 -1.806363 -0.962969 10 8 0 -1.043268 0.201998 -0.540837 11 6 0 -4.461704 -0.065423 -0.743075 12 1 0 -5.128433 -0.279111 -1.562993 13 6 0 -3.852449 1.104168 -0.497960 14 1 0 -3.938488 2.004703 -1.084544 15 6 0 -4.563068 -0.633716 1.659919 16 1 0 -5.659832 -0.508472 1.695024 17 1 0 -4.313521 -1.376120 2.436182 18 6 0 -3.860572 0.714732 1.942495 19 1 0 -3.254770 0.656157 2.862068 20 1 0 -4.609700 1.507194 2.117434 21 6 0 -1.432842 -0.694012 -1.598445 22 1 0 -0.511745 -1.078104 -2.056837 23 1 0 -2.133543 -0.186629 -2.276152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553266 0.000000 3 C 2.544135 1.558794 0.000000 4 C 2.604670 2.544165 1.553214 0.000000 5 H 3.369226 2.251660 1.106139 2.219363 0.000000 6 H 2.219463 1.106062 2.251466 3.369440 2.467342 7 H 3.711070 3.513842 2.199664 1.107154 2.537696 8 H 1.107155 2.199765 3.513873 3.711073 4.280660 9 O 2.480758 1.444044 2.382740 3.486347 3.124819 10 O 3.486855 2.382507 1.444031 2.481060 2.018925 11 C 1.514376 2.496510 2.885177 2.405644 3.924254 12 H 2.244788 3.320769 3.887398 3.444057 4.951339 13 C 2.405628 2.885053 2.496687 1.514363 3.477142 14 H 3.444032 3.887144 3.320899 2.244778 4.248879 15 C 1.554418 2.482391 2.927704 2.538537 3.409845 16 H 2.183420 3.454809 3.941756 3.284550 4.478977 17 H 2.196463 2.720690 3.321625 3.300798 3.517721 18 C 2.538606 2.927985 2.482122 1.554421 2.794940 19 H 3.300855 3.321988 2.720344 2.196520 2.573745 20 H 3.284656 3.942008 3.454580 2.183416 3.789181 21 C 3.324680 2.346105 2.345981 3.324051 3.133377 22 H 4.314120 3.180633 3.180741 4.313786 3.731619 23 H 3.381893 2.886675 2.886505 3.381043 3.848082 6 7 8 9 10 6 H 0.000000 7 H 4.280832 0.000000 8 H 2.537741 4.816833 0.000000 9 O 2.019107 4.331454 2.768669 0.000000 10 O 3.123853 2.768682 4.332062 2.304121 0.000000 11 C 3.477008 3.353805 2.187921 2.949670 3.434839 12 H 4.248699 4.319053 2.457138 3.452523 4.238495 13 C 3.924216 2.187900 3.353804 3.433793 2.950805 14 H 4.951165 2.457118 4.319042 4.237106 3.453645 15 C 2.795648 3.516263 2.216936 3.790369 4.234470 16 H 3.789870 4.187013 2.529010 4.635477 5.178466 17 H 2.574686 4.216668 2.559893 4.084110 4.695493 18 C 3.410540 2.216994 3.516281 4.234364 3.790387 19 H 3.518580 2.560019 4.216669 4.695722 4.083719 20 H 4.479670 2.529071 4.187062 5.178180 4.635664 21 C 3.133145 3.876774 3.877886 1.440148 1.439839 22 H 3.731008 4.751692 4.752379 2.054320 2.054126 23 H 3.848012 3.914048 3.915516 2.085622 2.085918 11 12 13 14 15 11 C 0.000000 12 H 1.078173 0.000000 13 C 1.341348 2.162381 0.000000 14 H 2.162355 2.619292 1.078169 0.000000 15 C 2.471358 3.291284 2.860361 3.857906 0.000000 16 H 2.752477 3.309029 3.267479 4.123721 1.104450 17 H 3.442028 4.226218 3.869574 4.895522 1.102733 18 C 2.860470 3.857933 2.471345 3.291362 1.546500 19 H 3.869679 4.895560 3.442051 4.226322 2.195582 20 H 3.267650 4.123775 2.752480 3.309186 2.189747 21 C 3.209485 3.718977 3.209208 3.718255 4.518727 22 H 4.284118 4.711271 4.284006 4.710798 5.515883 23 H 2.790224 3.080018 2.789760 3.078911 4.647057 16 17 18 19 20 16 H 0.000000 17 H 1.764846 0.000000 18 C 2.189704 2.195575 0.000000 19 H 2.915934 2.330768 1.102742 0.000000 20 H 2.311734 2.915959 1.104442 1.764817 0.000000 21 C 5.361792 5.004178 4.518483 5.003853 5.361482 22 H 6.395603 5.893177 5.515755 5.893001 6.395431 23 H 5.320577 5.326658 4.646727 5.326231 5.320150 21 22 23 21 C 0.000000 22 H 1.098212 0.000000 23 H 1.098957 1.863614 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 -0.724170 1.302399 0.098000 2 6 0 0.427827 0.779028 -0.802899 3 6 0 0.427783 -0.779766 -0.802121 4 6 0 -0.723716 -1.302271 0.099829 5 1 0 0.404583 -1.234655 -1.810130 6 1 0 0.405158 1.232686 -1.811391 7 1 0 -0.706588 -2.408315 0.146327 8 1 0 -0.707571 2.408517 0.142935 9 8 0 1.722490 1.152086 -0.283342 10 8 0 1.722969 -1.152034 -0.283340 11 6 0 -0.600900 0.671725 1.469274 12 1 0 -0.523650 1.311326 2.333796 13 6 0 -0.600737 -0.669622 1.470204 14 1 0 -0.523017 -1.307965 2.335610 15 6 0 -2.040286 0.772606 -0.537117 16 1 0 -2.901819 1.155441 0.038217 17 1 0 -2.156450 1.164021 -1.561480 18 6 0 -2.040032 -0.773894 -0.536062 19 1 0 -2.156069 -1.166746 -1.559900 20 1 0 -2.901419 -1.156293 0.039763 21 6 0 2.325542 -0.000041 0.335493 22 1 0 3.388547 0.000200 0.059650 23 1 0 2.106758 0.000375 1.412452 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269559 1.1689975 1.0615862 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 388.0213966394 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: "\\icnas4.cc.ic.ac.uk\smw415\Desktop\TS(Computational Labs)\Exercise 2\New folder\Endo_Product_OPT.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) = -0.114057281204 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=1.90D-01 Max=2.31D+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=4.16D-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=8.40D-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 66.90 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 -1.10573 -1.04411 -0.96524 -0.96062 Alpha occ. eigenvalues -- -0.95220 -0.85739 -0.80247 -0.77610 -0.76452 Alpha occ. eigenvalues -- -0.66412 -0.63923 -0.63775 -0.61713 -0.58689 Alpha occ. eigenvalues -- -0.55833 -0.53873 -0.51921 -0.51503 -0.50931 Alpha occ. eigenvalues -- -0.48821 -0.48547 -0.47210 -0.46957 -0.44221 Alpha occ. eigenvalues -- -0.41845 -0.41592 -0.38070 -0.37894 -0.35036 Alpha virt. eigenvalues -- 0.03701 0.06159 0.08179 0.11365 0.12284 Alpha virt. eigenvalues -- 0.12601 0.13298 0.13585 0.14174 0.14835 Alpha virt. eigenvalues -- 0.15501 0.16499 0.17156 0.19036 0.19121 Alpha virt. eigenvalues -- 0.19570 0.20030 0.20333 0.20882 0.20981 Alpha virt. eigenvalues -- 0.21279 0.22445 0.22495 0.22705 0.22743 Alpha virt. eigenvalues -- 0.23013 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.122537 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.899134 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899153 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.122550 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862643 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862692 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 H 0.858970 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858972 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.483869 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.483731 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.159025 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854598 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 C 4.159195 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854594 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.271156 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.858616 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.867845 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.271147 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.867848 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.858616 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.773252 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.865801 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.884056 Mulliken charges: 1 1 C -0.122537 2 C 0.100866 3 C 0.100847 4 C -0.122550 5 H 0.137357 6 H 0.137308 7 H 0.141030 8 H 0.141028 9 O -0.483869 10 O -0.483731 11 C -0.159025 12 H 0.145402 13 C -0.159195 14 H 0.145406 15 C -0.271156 16 H 0.141384 17 H 0.132155 18 C -0.271147 19 H 0.132152 20 H 0.141384 21 C 0.226748 22 H 0.134199 23 H 0.115944 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018491 2 C 0.238174 3 C 0.238205 4 C 0.018480 9 O -0.483869 10 O -0.483731 11 C -0.013623 13 C -0.013790 15 C 0.002383 18 C 0.002389 21 C 0.476891 APT charges: 1 1 C -0.121342 2 C 0.267572 3 C 0.267754 4 C -0.121407 5 H 0.093318 6 H 0.093236 7 H 0.125640 8 H 0.125638 9 O -0.648313 10 O -0.648397 11 C -0.180012 12 H 0.162875 13 C -0.180248 14 H 0.162884 15 C -0.278406 16 H 0.137288 17 H 0.128535 18 C -0.278392 19 H 0.128529 20 H 0.137290 21 C 0.472400 22 H 0.108882 23 H 0.044651 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.004296 2 C 0.360808 3 C 0.361072 4 C 0.004233 9 O -0.648313 10 O -0.648397 11 C -0.017137 13 C -0.017364 15 C -0.012583 18 C -0.012573 21 C 0.625933 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2775 Y= -0.0018 Z= -0.0399 Tot= 2.2779 N-N= 3.880213966394D+02 E-N=-6.996404505601D+02 KE=-3.767622430581D+01 Exact polarizability: 67.202 -0.001 75.391 4.156 -0.005 58.121 Approx polarizability: 46.584 -0.001 61.819 5.056 -0.006 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 --- -3.7291 -3.2049 -2.6332 -0.0031 0.0365 0.1876 Low frequencies --- 101.3852 185.0731 224.0213 Diagonal vibrational polarizability: 11.8168625 6.1759448 12.3937314 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 -- 101.3851 185.0730 224.0213 Red. masses -- 4.5733 2.5971 1.8996 Frc consts -- 0.0277 0.0524 0.0562 IR Inten -- 0.3355 7.1897 0.0619 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 -0.07 0.02 0.00 -0.04 -0.01 0.02 -0.03 2 6 0.03 0.05 0.05 0.00 0.00 -0.07 -0.01 -0.04 -0.01 3 6 -0.03 0.05 -0.05 0.00 0.00 -0.07 0.01 -0.04 0.01 4 6 0.07 0.03 0.07 0.02 0.00 -0.04 0.01 0.02 0.03 5 1 -0.18 0.11 -0.07 0.02 -0.02 -0.06 -0.01 -0.06 0.02 6 1 0.18 0.11 0.07 0.02 0.02 -0.06 0.01 -0.06 -0.02 7 1 0.14 0.04 0.13 0.02 0.00 -0.04 -0.01 0.02 0.10 8 1 -0.14 0.04 -0.13 0.02 0.00 -0.04 0.01 0.02 -0.10 9 8 -0.03 -0.03 0.27 0.00 -0.02 -0.03 -0.04 -0.02 0.04 10 8 0.03 -0.02 -0.27 0.00 0.02 -0.03 0.03 -0.02 -0.04 11 6 -0.06 0.12 -0.03 0.11 0.00 -0.04 0.02 0.08 -0.01 12 1 -0.11 0.17 -0.06 0.17 0.00 -0.05 0.05 0.10 -0.03 13 6 0.06 0.12 0.03 0.11 0.00 -0.04 -0.02 0.08 0.01 14 1 0.11 0.17 0.06 0.17 0.00 -0.05 -0.05 0.10 0.03 15 6 0.00 -0.08 -0.11 -0.02 0.00 0.06 -0.08 -0.01 0.14 16 1 -0.06 0.00 -0.24 0.02 0.00 0.12 0.01 -0.21 0.41 17 1 0.09 -0.22 -0.17 -0.09 0.00 0.06 -0.35 0.17 0.24 18 6 0.00 -0.08 0.11 -0.02 0.00 0.06 0.08 -0.01 -0.14 19 1 -0.09 -0.22 0.17 -0.09 0.00 0.06 0.35 0.17 -0.24 20 1 0.06 0.00 0.24 0.02 0.00 0.12 -0.01 -0.21 -0.41 21 6 0.00 -0.16 0.00 -0.21 0.00 0.22 0.00 -0.03 0.00 22 1 0.00 -0.07 0.00 -0.11 0.00 0.60 0.00 0.01 0.00 23 1 0.00 -0.40 0.00 -0.58 0.00 0.14 0.00 -0.08 0.00 4 5 6 A A A Frequencies -- 238.9020 317.5777 352.4658 Red. masses -- 4.0503 4.6110 2.7525 Frc consts -- 0.1362 0.2740 0.2015 IR Inten -- 13.7267 0.7915 1.9258 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.10 -0.07 0.04 0.03 0.03 0.00 -0.09 2 6 0.00 0.00 -0.05 0.05 0.19 0.06 0.08 -0.01 -0.03 3 6 0.00 0.00 -0.05 -0.05 0.19 -0.06 0.08 0.01 -0.03 4 6 -0.03 0.00 -0.10 0.07 0.04 -0.03 0.03 0.00 -0.09 5 1 0.13 -0.01 -0.04 -0.03 0.31 -0.11 0.12 0.00 -0.03 6 1 0.13 0.01 -0.04 0.03 0.31 0.11 0.12 0.00 -0.03 7 1 -0.04 0.00 -0.11 0.26 0.04 -0.02 0.06 0.00 -0.13 8 1 -0.04 0.00 -0.11 -0.26 0.04 0.02 0.06 0.00 -0.13 9 8 -0.11 0.03 0.21 0.20 -0.05 -0.12 0.08 0.00 0.01 10 8 -0.11 -0.03 0.21 -0.20 -0.05 0.12 0.08 0.00 0.01 11 6 0.17 0.00 -0.11 -0.05 0.06 0.03 -0.13 0.00 -0.07 12 1 0.36 0.00 -0.13 -0.12 0.04 0.04 -0.33 0.00 -0.06 13 6 0.17 0.00 -0.11 0.05 0.06 -0.03 -0.13 0.00 -0.07 14 1 0.36 0.00 -0.13 0.12 0.04 -0.04 -0.33 0.00 -0.06 15 6 -0.07 0.00 0.02 -0.04 -0.15 0.04 -0.09 0.00 0.14 16 1 -0.02 0.00 0.10 -0.05 -0.26 0.11 0.04 -0.01 0.36 17 1 -0.17 0.00 0.03 -0.12 -0.12 0.07 -0.33 0.01 0.18 18 6 -0.07 0.00 0.02 0.04 -0.15 -0.04 -0.09 0.00 0.14 19 1 -0.17 0.00 0.03 0.12 -0.12 -0.06 -0.33 -0.01 0.18 20 1 -0.02 0.00 0.11 0.05 -0.26 -0.10 0.04 0.01 0.36 21 6 0.07 0.00 -0.04 0.00 -0.11 0.00 0.08 0.00 0.02 22 1 -0.01 0.00 -0.38 0.00 -0.31 0.00 0.09 0.00 0.03 23 1 0.43 0.00 0.04 0.00 0.02 0.00 0.07 0.00 0.02 7 8 9 A A A Frequencies -- 375.9244 457.2927 527.6755 Red. masses -- 3.3031 4.1019 3.5178 Frc consts -- 0.2750 0.5054 0.5771 IR Inten -- 0.3355 3.0939 0.1488 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 -0.04 0.17 0.02 0.01 0.08 -0.06 -0.13 2 6 0.07 0.06 -0.04 -0.01 0.00 -0.15 0.11 0.02 -0.07 3 6 -0.07 0.06 0.04 -0.01 0.00 -0.15 -0.11 0.02 0.07 4 6 -0.08 -0.03 0.04 0.17 -0.02 0.01 -0.08 -0.06 0.13 5 1 -0.13 0.04 0.04 -0.01 -0.03 -0.13 -0.23 -0.04 0.10 6 1 0.13 0.04 -0.04 -0.01 0.03 -0.13 0.23 -0.04 -0.10 7 1 0.03 -0.03 0.03 0.27 -0.02 0.03 -0.13 -0.06 0.05 8 1 -0.03 -0.03 -0.03 0.27 0.02 0.03 0.13 -0.06 -0.05 9 8 0.05 0.08 0.05 -0.15 0.04 0.06 0.10 0.09 0.04 10 8 -0.05 0.08 -0.05 -0.15 -0.04 0.06 -0.10 0.09 -0.04 11 6 0.23 -0.02 -0.04 -0.07 0.00 0.03 -0.13 -0.12 -0.10 12 1 0.58 0.00 -0.09 -0.42 0.00 0.06 -0.41 -0.02 -0.14 13 6 -0.23 -0.02 0.04 -0.07 0.00 0.03 0.13 -0.12 0.10 14 1 -0.58 0.00 0.09 -0.43 0.00 0.06 0.41 -0.02 0.14 15 6 0.06 -0.11 0.01 0.18 0.01 0.07 0.00 0.03 0.00 16 1 0.10 -0.08 0.04 0.19 -0.01 0.10 0.12 0.03 0.20 17 1 0.05 -0.11 0.01 0.12 0.00 0.07 -0.21 0.08 0.05 18 6 -0.06 -0.11 -0.01 0.18 -0.01 0.07 0.00 0.03 0.00 19 1 -0.05 -0.11 -0.01 0.12 0.00 0.07 0.21 0.08 -0.05 20 1 -0.10 -0.08 -0.04 0.19 0.01 0.10 -0.12 0.03 -0.20 21 6 0.00 0.03 0.00 -0.12 0.00 -0.06 0.00 0.02 0.00 22 1 0.00 -0.03 0.00 -0.15 0.00 -0.18 0.00 -0.13 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.02 0.00 10 11 12 A A A Frequencies -- 589.2087 621.6412 689.9102 Red. masses -- 4.2544 6.6809 6.7936 Frc consts -- 0.8702 1.5211 1.9052 IR Inten -- 0.1706 2.2285 0.1019 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.01 0.09 -0.01 0.36 0.00 -0.01 -0.03 -0.01 2 6 0.05 -0.09 0.04 -0.09 0.05 0.19 0.13 0.07 0.10 3 6 -0.05 -0.09 -0.04 -0.09 -0.05 0.19 0.13 -0.07 0.10 4 6 -0.15 -0.02 -0.09 -0.01 -0.36 0.00 -0.01 0.03 -0.01 5 1 0.00 -0.11 -0.03 -0.09 0.19 0.07 -0.06 0.16 0.00 6 1 0.00 -0.11 0.03 -0.09 -0.19 0.07 -0.06 -0.16 0.00 7 1 -0.17 -0.01 0.08 -0.04 -0.34 0.01 -0.08 0.02 -0.02 8 1 0.17 -0.01 -0.08 -0.04 0.34 0.01 -0.08 -0.02 -0.02 9 8 0.01 0.06 0.03 -0.01 -0.01 -0.02 0.05 0.36 0.01 10 8 -0.01 0.06 -0.03 -0.01 0.01 -0.02 0.05 -0.36 0.01 11 6 -0.08 0.14 0.14 -0.02 0.01 -0.24 0.00 0.00 0.00 12 1 -0.36 0.06 0.21 0.05 -0.19 -0.08 0.08 0.01 -0.02 13 6 0.08 0.14 -0.14 -0.02 -0.01 -0.24 0.00 0.00 0.00 14 1 0.36 0.06 -0.21 0.05 0.19 -0.08 0.08 -0.01 -0.02 15 6 0.17 -0.13 0.08 0.13 0.04 0.07 -0.03 -0.01 -0.01 16 1 0.21 -0.06 0.11 0.08 -0.09 0.08 0.01 -0.02 0.06 17 1 0.24 -0.06 0.10 0.02 -0.06 0.05 -0.09 0.03 0.01 18 6 -0.17 -0.13 -0.08 0.13 -0.04 0.07 -0.03 0.01 -0.01 19 1 -0.24 -0.06 -0.10 0.02 0.06 0.05 -0.09 -0.03 0.01 20 1 -0.21 -0.06 -0.11 0.08 0.09 0.08 0.01 0.02 0.06 21 6 0.00 0.07 0.00 -0.02 0.00 -0.01 -0.22 0.00 -0.20 22 1 0.00 0.01 0.00 -0.02 0.00 -0.01 -0.17 0.00 0.11 23 1 0.00 0.04 0.00 -0.02 0.00 -0.01 -0.59 0.00 -0.26 13 14 15 A A A Frequencies -- 753.8230 787.0227 834.8454 Red. masses -- 5.4731 1.2791 1.4772 Frc consts -- 1.8324 0.4668 0.6066 IR Inten -- 0.5999 21.4383 55.5528 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.12 -0.02 -0.01 0.02 0.01 -0.02 0.01 0.01 2 6 -0.05 0.20 -0.19 0.01 0.01 -0.03 0.02 0.00 -0.06 3 6 0.05 0.20 0.19 0.01 -0.01 -0.03 0.02 0.00 -0.06 4 6 -0.09 0.12 0.02 -0.01 -0.02 0.01 -0.02 -0.01 0.01 5 1 0.04 0.16 0.21 0.04 -0.03 -0.02 0.03 -0.07 -0.02 6 1 -0.04 0.16 -0.21 0.04 0.03 -0.02 0.03 0.07 -0.02 7 1 0.04 0.11 -0.15 0.00 -0.02 -0.01 0.06 -0.01 0.01 8 1 -0.04 0.11 0.15 0.00 0.01 -0.01 0.06 0.01 0.01 9 8 -0.17 -0.12 -0.03 0.01 0.01 0.01 0.01 0.00 0.01 10 8 0.17 -0.12 0.03 0.01 -0.01 0.01 0.01 0.00 0.01 11 6 -0.02 -0.06 -0.06 0.02 0.00 -0.03 -0.12 0.00 0.01 12 1 -0.27 -0.07 -0.02 -0.16 -0.03 0.01 0.67 -0.01 -0.06 13 6 0.02 -0.06 0.06 0.02 0.00 -0.03 -0.12 0.00 0.01 14 1 0.27 -0.07 0.02 -0.16 0.03 0.01 0.67 0.01 -0.06 15 6 0.14 -0.08 0.04 -0.05 0.00 0.08 0.03 0.01 0.04 16 1 0.21 -0.04 0.14 -0.17 0.29 -0.35 0.00 0.04 -0.04 17 1 0.08 -0.07 0.05 0.36 -0.29 -0.11 0.08 -0.09 0.00 18 6 -0.14 -0.08 -0.04 -0.05 0.00 0.08 0.03 -0.01 0.04 19 1 -0.08 -0.07 -0.05 0.36 0.29 -0.11 0.08 0.09 0.00 20 1 -0.21 -0.04 -0.14 -0.17 -0.29 -0.35 0.00 -0.04 -0.04 21 6 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.32 0.00 0.01 0.00 0.01 0.01 0.00 0.02 23 1 0.00 -0.04 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 16 17 18 A A A Frequencies -- 893.5754 912.3509 924.6771 Red. masses -- 2.9544 2.4794 3.1993 Frc consts -- 1.3899 1.2160 1.6117 IR Inten -- 31.1532 17.3387 12.8095 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.03 0.07 -0.10 -0.07 -0.01 0.26 0.02 2 6 -0.03 -0.03 0.21 -0.01 -0.13 0.15 -0.01 -0.10 0.02 3 6 0.03 -0.03 -0.21 -0.01 0.13 0.15 0.01 -0.10 -0.02 4 6 -0.03 0.03 0.03 0.07 0.10 -0.07 0.01 0.26 -0.02 5 1 0.06 0.24 -0.29 -0.11 0.39 0.00 0.01 -0.41 0.11 6 1 -0.06 0.24 0.29 -0.11 -0.39 0.00 -0.01 -0.41 -0.11 7 1 0.00 0.05 0.04 0.27 0.09 -0.25 -0.04 0.22 -0.03 8 1 0.00 0.05 -0.04 0.27 -0.09 -0.25 0.04 0.22 0.03 9 8 -0.02 -0.05 -0.02 -0.06 -0.02 -0.03 0.04 0.04 0.02 10 8 0.02 -0.05 0.02 -0.06 0.02 -0.03 -0.04 0.04 -0.02 11 6 -0.02 -0.03 -0.13 -0.02 0.00 -0.03 -0.01 -0.09 -0.08 12 1 0.07 0.12 -0.24 0.13 0.10 -0.12 0.01 -0.21 0.03 13 6 0.02 -0.03 0.13 -0.02 0.00 -0.03 0.01 -0.09 0.08 14 1 -0.07 0.12 0.24 0.13 -0.09 -0.12 -0.01 -0.21 -0.03 15 6 0.09 -0.01 -0.02 0.01 0.00 0.03 0.00 -0.06 0.03 16 1 0.25 0.04 0.22 0.08 0.21 -0.03 -0.12 -0.18 -0.08 17 1 -0.13 0.01 0.02 0.08 -0.15 -0.05 0.08 -0.16 -0.02 18 6 -0.09 -0.01 0.02 0.01 0.01 0.03 0.00 -0.06 -0.03 19 1 0.13 0.01 -0.02 0.08 0.15 -0.05 -0.08 -0.16 0.02 20 1 -0.25 0.04 -0.22 0.08 -0.21 -0.03 0.12 -0.18 0.08 21 6 0.00 0.11 0.00 -0.02 0.00 0.01 0.00 -0.01 0.00 22 1 0.00 0.32 0.00 -0.05 0.00 -0.06 0.00 -0.28 0.00 23 1 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 19 20 21 A A A Frequencies -- 954.6302 965.7455 966.1774 Red. masses -- 1.5861 2.2645 1.8364 Frc consts -- 0.8516 1.2444 1.0100 IR Inten -- 5.6290 0.9804 0.4419 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.06 0.08 0.04 0.03 0.04 -0.02 2 6 0.00 0.00 0.02 -0.03 -0.06 -0.03 0.01 -0.01 0.01 3 6 0.00 0.00 -0.02 -0.03 0.06 -0.03 -0.01 -0.01 -0.01 4 6 0.00 -0.02 -0.01 0.06 -0.08 0.04 -0.03 0.04 0.02 5 1 -0.02 0.06 -0.05 -0.05 0.11 -0.05 -0.09 -0.01 0.00 6 1 0.02 0.06 0.05 -0.05 -0.11 -0.05 0.09 -0.01 0.00 7 1 0.02 -0.01 0.01 0.54 -0.06 0.13 -0.02 0.03 0.00 8 1 -0.02 -0.01 -0.01 0.54 0.06 0.13 0.01 0.03 0.00 9 8 0.01 -0.01 0.00 0.01 0.03 0.02 0.01 -0.03 0.01 10 8 -0.01 -0.01 0.00 0.01 -0.03 0.02 -0.01 -0.03 -0.01 11 6 0.12 0.00 -0.07 0.00 0.00 0.02 0.09 -0.01 0.08 12 1 -0.57 0.10 -0.07 0.06 -0.09 0.09 -0.33 -0.19 0.24 13 6 -0.12 0.00 0.07 0.00 0.00 0.02 -0.09 -0.01 -0.08 14 1 0.57 0.10 0.07 0.06 0.08 0.09 0.33 -0.19 -0.24 15 6 -0.03 0.00 0.07 -0.11 0.14 -0.06 -0.03 0.00 -0.12 16 1 -0.16 0.01 -0.17 -0.08 0.11 -0.04 0.11 -0.04 0.16 17 1 0.26 0.03 0.02 -0.08 0.18 -0.02 -0.41 -0.11 -0.08 18 6 0.03 0.00 -0.07 -0.11 -0.14 -0.06 0.04 0.00 0.12 19 1 -0.26 0.03 -0.02 -0.07 -0.18 -0.02 0.41 -0.11 0.08 20 1 0.16 0.01 0.17 -0.08 -0.11 -0.04 -0.11 -0.04 -0.16 21 6 0.00 0.03 0.00 0.05 0.00 -0.02 0.00 0.07 0.00 22 1 0.00 0.06 0.00 0.10 0.00 0.22 0.00 0.19 0.00 23 1 0.00 -0.03 0.00 -0.15 0.00 -0.04 0.00 -0.07 0.00 22 23 24 A A A Frequencies -- 988.4098 1000.1496 1034.7845 Red. masses -- 1.8857 1.7097 2.0048 Frc consts -- 1.0854 1.0076 1.2648 IR Inten -- 42.0903 14.3626 3.5262 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.04 -0.01 -0.01 -0.02 0.11 -0.07 2 6 -0.07 0.01 0.03 -0.05 -0.05 -0.02 0.00 -0.02 -0.04 3 6 0.07 0.01 -0.03 -0.06 0.05 -0.02 0.00 0.02 -0.04 4 6 0.00 -0.02 0.00 -0.04 0.01 -0.01 -0.02 -0.11 -0.07 5 1 0.35 -0.05 -0.01 -0.04 0.02 -0.01 0.14 0.40 -0.22 6 1 -0.35 -0.05 0.01 -0.03 -0.02 -0.01 0.14 -0.40 -0.22 7 1 0.04 -0.02 -0.03 -0.08 0.01 -0.10 -0.13 -0.10 -0.29 8 1 -0.04 -0.02 0.03 -0.08 -0.01 -0.10 -0.13 0.10 -0.29 9 8 -0.03 0.08 -0.01 -0.01 0.01 0.04 0.01 0.02 -0.01 10 8 0.03 0.08 0.01 -0.01 -0.01 0.04 0.01 -0.02 -0.01 11 6 0.05 0.01 -0.02 0.01 0.00 0.00 0.01 0.02 0.15 12 1 -0.20 0.06 -0.04 -0.05 0.03 -0.02 0.00 0.13 0.07 13 6 -0.05 0.01 0.02 0.01 0.00 0.00 0.01 -0.02 0.15 14 1 0.20 0.06 0.04 -0.05 -0.03 -0.02 0.00 -0.13 0.07 15 6 0.04 0.00 -0.05 0.05 -0.04 0.02 0.00 -0.02 -0.01 16 1 0.17 0.05 0.14 0.00 -0.09 0.00 0.01 0.03 -0.03 17 1 -0.16 0.02 -0.01 0.03 -0.04 0.01 -0.16 -0.23 -0.08 18 6 -0.04 0.00 0.05 0.05 0.04 0.02 0.00 0.02 -0.01 19 1 0.16 0.02 0.01 0.03 0.04 0.01 -0.16 0.23 -0.08 20 1 -0.17 0.05 -0.14 0.00 0.09 0.00 0.01 -0.03 -0.03 21 6 0.00 -0.18 0.00 0.16 0.00 -0.10 0.01 0.00 0.04 22 1 0.00 -0.61 0.00 0.30 0.00 0.68 -0.01 0.00 -0.06 23 1 0.00 0.23 0.00 -0.53 0.00 -0.18 0.10 0.00 0.04 25 26 27 A A A Frequencies -- 1049.7077 1061.9851 1067.7997 Red. masses -- 2.2889 1.6436 1.3024 Frc consts -- 1.4860 1.0921 0.8749 IR Inten -- 2.2551 2.8277 4.7046 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.04 0.09 0.01 0.00 -0.05 0.01 -0.01 2 6 -0.03 -0.09 -0.06 0.06 0.02 0.04 0.05 -0.01 0.00 3 6 -0.03 0.09 -0.06 -0.06 0.02 -0.04 -0.05 -0.01 0.00 4 6 -0.06 0.02 0.04 -0.09 0.01 0.00 0.05 0.01 0.01 5 1 -0.28 0.25 -0.12 0.00 0.24 -0.12 -0.25 0.03 -0.01 6 1 -0.28 -0.24 -0.12 0.01 0.24 0.12 0.25 0.03 0.01 7 1 0.03 0.02 -0.04 -0.44 0.00 0.04 0.29 0.01 0.06 8 1 0.03 -0.02 -0.04 0.44 0.00 -0.04 -0.29 0.01 -0.06 9 8 0.01 0.10 -0.03 -0.07 0.00 -0.01 -0.03 -0.04 0.02 10 8 0.01 -0.10 -0.03 0.06 0.00 0.01 0.03 -0.04 -0.02 11 6 0.00 0.00 -0.05 -0.01 0.00 0.00 0.01 -0.01 0.01 12 1 -0.04 -0.09 0.02 0.05 -0.02 0.01 -0.02 -0.06 0.05 13 6 0.00 0.00 -0.05 0.01 0.00 0.00 -0.01 -0.01 -0.01 14 1 -0.04 0.09 0.02 -0.05 -0.02 -0.01 0.02 -0.06 -0.05 15 6 0.03 -0.03 0.03 -0.09 -0.02 0.00 0.04 0.01 0.01 16 1 -0.16 -0.30 -0.06 -0.16 -0.07 -0.10 0.04 0.02 0.03 17 1 0.16 0.20 0.10 -0.02 -0.18 -0.06 0.04 0.10 0.04 18 6 0.03 0.03 0.03 0.09 -0.02 0.00 -0.04 0.01 -0.01 19 1 0.16 -0.20 0.10 0.02 -0.18 0.06 -0.04 0.10 -0.04 20 1 -0.16 0.30 -0.06 0.16 -0.07 0.10 -0.04 0.02 -0.03 21 6 0.08 0.00 0.18 0.00 -0.04 0.00 0.00 0.07 0.00 22 1 0.00 0.00 -0.12 0.00 -0.20 0.00 0.00 -0.42 0.00 23 1 0.35 0.00 0.18 0.00 0.46 0.00 0.00 0.68 0.00 28 29 30 A A A Frequencies -- 1081.5836 1086.5190 1108.8827 Red. masses -- 2.9747 1.5270 1.5155 Frc consts -- 2.0502 1.0621 1.0980 IR Inten -- 14.0251 14.2747 40.5800 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.02 0.02 -0.02 -0.02 0.07 -0.01 0.03 2 6 0.19 0.01 0.10 -0.09 0.04 -0.01 0.05 0.05 -0.01 3 6 -0.19 0.01 -0.10 -0.09 -0.04 -0.01 0.05 -0.05 -0.01 4 6 0.03 0.01 0.02 0.02 0.02 -0.02 0.07 0.01 0.03 5 1 -0.07 -0.25 0.05 -0.24 -0.16 0.06 -0.04 0.38 -0.20 6 1 0.06 -0.25 -0.05 -0.24 0.16 0.06 -0.04 -0.38 -0.20 7 1 0.29 0.01 0.23 -0.01 0.02 0.19 -0.30 0.02 0.30 8 1 -0.30 0.01 -0.22 -0.01 -0.02 0.19 -0.30 -0.02 0.30 9 8 -0.09 0.06 -0.08 0.02 0.06 -0.01 -0.05 -0.01 -0.01 10 8 0.09 0.06 0.08 0.02 -0.06 -0.01 -0.06 0.01 -0.01 11 6 0.01 -0.01 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.03 12 1 -0.02 -0.12 0.09 -0.01 0.12 -0.09 0.08 -0.22 0.12 13 6 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.02 0.01 -0.03 14 1 0.02 -0.12 -0.09 -0.01 -0.12 -0.09 0.08 0.22 0.12 15 6 0.00 0.02 0.01 0.02 0.01 -0.02 -0.04 -0.04 -0.02 16 1 -0.02 0.01 -0.02 0.24 0.32 0.11 0.08 0.14 0.04 17 1 0.04 0.08 0.02 -0.20 -0.29 -0.11 0.00 0.02 0.00 18 6 0.00 0.02 -0.01 0.02 -0.02 -0.02 -0.04 0.04 -0.02 19 1 -0.05 0.09 -0.03 -0.20 0.29 -0.11 0.00 -0.01 0.00 20 1 0.03 0.00 0.02 0.24 -0.32 0.11 0.08 -0.14 0.04 21 6 0.00 -0.18 0.00 0.07 0.00 0.09 0.07 0.00 0.02 22 1 0.00 0.56 0.00 0.06 0.00 0.05 0.07 0.00 0.12 23 1 0.00 -0.18 0.00 0.15 0.00 0.08 -0.06 0.00 0.00 31 32 33 A A A Frequencies -- 1115.2895 1115.6014 1144.4518 Red. masses -- 1.3592 1.3120 1.1292 Frc consts -- 0.9961 0.9621 0.8714 IR Inten -- 0.6886 0.9090 0.3842 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.04 -0.01 0.00 -0.05 0.01 -0.01 0.03 2 6 -0.01 0.04 0.00 -0.04 0.01 0.01 0.03 0.00 0.01 3 6 -0.01 -0.04 0.01 0.04 0.01 -0.01 -0.04 0.00 -0.01 4 6 -0.05 0.02 -0.04 0.01 0.01 0.05 -0.01 -0.01 -0.03 5 1 0.16 0.25 -0.12 0.04 0.10 -0.04 -0.04 -0.19 0.07 6 1 0.16 -0.25 -0.13 -0.03 0.08 0.03 0.04 -0.19 -0.07 7 1 0.00 0.03 0.38 0.04 0.02 0.39 0.11 -0.02 -0.42 8 1 0.00 -0.03 0.40 -0.04 0.02 -0.36 -0.11 -0.02 0.42 9 8 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 10 8 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 11 6 0.00 -0.01 0.01 0.00 -0.02 0.03 0.00 0.02 -0.01 12 1 -0.05 0.35 -0.27 0.02 -0.15 0.12 -0.01 0.17 -0.12 13 6 0.00 0.01 0.01 0.00 -0.02 -0.03 0.00 0.02 0.01 14 1 -0.05 -0.34 -0.26 -0.02 -0.17 -0.13 0.01 0.17 0.12 15 6 0.04 0.08 0.03 -0.01 0.01 0.09 -0.03 0.00 0.03 16 1 -0.07 -0.08 -0.03 0.12 0.41 -0.01 0.10 0.27 0.04 17 1 0.09 0.11 0.04 0.01 -0.32 -0.06 -0.12 -0.32 -0.08 18 6 0.04 -0.08 0.04 0.01 0.00 -0.08 0.03 0.00 -0.03 19 1 0.09 -0.09 0.03 0.00 -0.32 0.07 0.12 -0.32 0.08 20 1 -0.07 0.06 -0.03 -0.12 0.41 0.01 -0.10 0.27 -0.04 21 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 22 1 0.01 0.00 0.02 0.00 -0.06 0.00 0.00 0.05 0.00 23 1 -0.02 0.00 -0.01 0.00 -0.06 0.00 0.00 0.10 0.00 34 35 36 A A A Frequencies -- 1145.2878 1156.0691 1184.0492 Red. masses -- 4.0340 1.7056 1.4853 Frc consts -- 3.1176 1.3431 1.2269 IR Inten -- 155.0452 6.4293 2.2674 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.02 0.12 0.02 0.00 -0.05 -0.03 -0.01 2 6 0.18 0.08 0.05 -0.08 0.06 0.00 -0.02 -0.02 -0.01 3 6 0.18 -0.08 0.05 -0.08 -0.06 0.00 -0.02 0.02 -0.01 4 6 -0.03 -0.04 -0.02 0.12 -0.02 0.00 -0.05 0.03 -0.01 5 1 -0.15 -0.36 0.16 -0.09 -0.02 -0.01 0.08 0.03 -0.02 6 1 -0.14 0.35 0.16 -0.09 0.02 -0.01 0.08 -0.03 -0.02 7 1 0.02 -0.05 -0.31 -0.19 -0.04 -0.24 -0.30 0.00 -0.24 8 1 0.01 0.05 -0.28 -0.19 0.04 -0.24 -0.30 0.00 -0.24 9 8 -0.18 0.03 -0.09 0.02 0.01 0.01 0.02 0.00 0.00 10 8 -0.18 -0.03 -0.09 0.02 -0.01 0.01 0.02 0.00 0.00 11 6 0.01 0.02 0.04 -0.02 0.02 0.01 0.00 0.00 0.00 12 1 -0.03 0.24 -0.12 0.08 0.31 -0.22 -0.01 -0.20 0.15 13 6 0.01 -0.02 0.04 -0.02 -0.02 0.01 0.00 0.00 0.00 14 1 -0.03 -0.23 -0.11 0.08 -0.31 -0.22 -0.01 0.20 0.15 15 6 0.00 0.09 0.01 -0.06 -0.04 0.00 0.04 0.13 0.01 16 1 -0.07 -0.02 -0.03 -0.04 0.02 -0.03 0.21 0.34 0.11 17 1 0.03 0.10 0.02 0.27 0.35 0.10 0.15 0.26 0.06 18 6 0.00 -0.09 0.01 -0.06 0.04 0.00 0.04 -0.13 0.01 19 1 0.04 -0.12 0.02 0.27 -0.35 0.10 0.15 -0.26 0.06 20 1 -0.08 0.03 -0.03 -0.04 -0.02 -0.03 0.21 -0.34 0.11 21 6 0.19 0.00 0.12 0.01 0.00 0.01 -0.01 0.00 0.00 22 1 0.13 0.00 0.13 0.02 0.00 0.05 -0.01 0.00 0.00 23 1 -0.13 0.00 0.03 0.06 0.00 0.02 0.03 0.00 0.00 37 38 39 A A A Frequencies -- 1194.9821 1214.1484 1216.4251 Red. masses -- 1.8930 1.6060 1.6108 Frc consts -- 1.5926 1.3949 1.4043 IR Inten -- 0.7884 9.7630 0.6531 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.01 0.01 0.02 -0.03 -0.06 0.02 0.03 0.04 2 6 -0.02 0.03 0.02 -0.09 0.05 0.04 0.06 -0.10 -0.08 3 6 0.02 0.03 -0.02 -0.08 -0.05 0.04 -0.06 -0.10 0.08 4 6 -0.16 -0.01 -0.01 0.02 0.03 -0.06 -0.02 0.03 -0.05 5 1 0.32 -0.17 0.06 0.56 -0.09 0.02 0.12 0.50 -0.21 6 1 -0.32 -0.17 -0.06 0.57 0.07 0.02 -0.10 0.51 0.21 7 1 0.50 0.01 0.18 0.16 0.03 0.04 0.31 0.02 -0.09 8 1 -0.50 0.01 -0.18 0.16 -0.03 0.04 -0.31 0.02 0.09 9 8 0.01 -0.03 0.03 -0.03 0.05 -0.04 -0.01 0.03 -0.01 10 8 -0.01 -0.03 -0.03 -0.03 -0.05 -0.04 0.01 0.03 0.01 11 6 -0.03 -0.01 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.04 12 1 0.04 0.00 -0.01 0.05 -0.24 0.18 0.00 -0.06 0.03 13 6 0.03 -0.01 0.01 0.00 0.01 0.01 0.01 0.01 0.04 14 1 -0.04 0.00 0.01 0.04 0.24 0.18 0.00 -0.05 -0.02 15 6 -0.08 0.00 -0.03 0.00 -0.02 0.01 -0.01 0.01 -0.01 16 1 -0.08 -0.02 -0.05 -0.05 -0.10 -0.01 0.01 0.03 0.02 17 1 0.08 0.11 0.01 0.09 0.03 0.01 -0.06 -0.06 -0.02 18 6 0.08 0.00 0.03 0.00 0.02 0.01 0.01 0.01 0.01 19 1 -0.08 0.11 -0.01 0.09 -0.03 0.01 0.06 -0.06 0.02 20 1 0.08 -0.02 0.05 -0.05 0.10 -0.01 -0.01 0.03 -0.02 21 6 0.00 0.04 0.00 0.06 0.00 0.05 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 0.04 0.00 0.05 0.00 -0.10 0.00 23 1 0.00 0.14 0.00 0.05 0.00 0.03 0.00 -0.28 0.00 40 41 42 A A A Frequencies -- 1232.2493 1234.2528 1266.0217 Red. masses -- 1.6127 1.8896 1.4281 Frc consts -- 1.4428 1.6960 1.3486 IR Inten -- 3.6433 3.3347 0.0044 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.07 -0.01 -0.05 -0.06 0.00 0.01 0.12 2 6 -0.08 -0.01 0.05 -0.02 0.16 0.01 0.00 0.01 -0.02 3 6 0.08 0.00 -0.05 -0.02 -0.16 0.01 0.00 0.01 0.02 4 6 -0.07 0.00 0.07 -0.01 0.05 -0.06 0.00 0.01 -0.12 5 1 -0.50 0.04 -0.03 -0.43 0.17 -0.11 -0.26 -0.04 0.04 6 1 0.51 0.05 0.03 -0.41 -0.17 -0.10 0.26 -0.04 -0.04 7 1 0.16 -0.01 -0.23 0.22 0.03 -0.22 0.00 0.03 0.39 8 1 -0.17 0.00 0.23 0.21 -0.03 -0.21 0.01 0.02 -0.39 9 8 -0.04 0.03 -0.05 0.02 -0.03 0.03 -0.02 0.01 -0.02 10 8 0.04 0.03 0.05 0.02 0.03 0.03 0.02 0.01 0.02 11 6 -0.01 0.00 0.03 0.00 0.00 0.02 0.00 -0.05 0.02 12 1 0.02 -0.02 0.04 0.02 -0.22 0.17 -0.03 0.34 -0.27 13 6 0.01 0.00 -0.03 0.00 0.00 0.01 0.00 -0.05 -0.02 14 1 -0.02 -0.03 -0.04 0.02 0.22 0.17 0.03 0.34 0.27 15 6 -0.03 0.00 0.00 0.02 0.05 0.02 -0.02 0.01 -0.03 16 1 -0.04 -0.05 0.00 -0.15 -0.18 -0.10 0.08 -0.01 0.13 17 1 0.12 0.04 0.00 -0.03 -0.06 -0.01 -0.02 -0.08 -0.05 18 6 0.03 0.00 0.00 0.03 -0.05 0.02 0.02 0.01 0.03 19 1 -0.12 0.04 0.00 -0.03 0.06 -0.01 0.02 -0.08 0.05 20 1 0.04 -0.06 0.01 -0.15 0.17 -0.10 -0.07 -0.01 -0.12 21 6 0.00 -0.02 0.00 0.00 0.00 -0.03 0.00 0.01 0.00 22 1 0.00 -0.31 0.00 0.04 -0.01 0.13 0.00 -0.18 0.00 23 1 0.00 -0.36 0.00 0.07 -0.01 0.00 0.00 -0.20 0.00 43 44 45 A A A Frequencies -- 1269.8704 1284.4654 1290.6373 Red. masses -- 1.6493 1.1252 1.1234 Frc consts -- 1.5670 1.0938 1.1025 IR Inten -- 9.3133 19.2617 3.6673 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 0.07 -0.02 -0.01 0.00 0.00 0.00 -0.02 2 6 0.02 0.07 -0.02 -0.01 -0.01 -0.01 -0.02 0.01 0.00 3 6 0.02 -0.07 -0.02 0.01 -0.01 0.01 -0.02 -0.01 0.00 4 6 -0.10 -0.01 0.07 0.02 -0.01 0.00 0.00 0.00 -0.02 5 1 0.10 0.14 -0.10 -0.01 0.01 0.00 -0.06 0.01 -0.01 6 1 0.10 -0.14 -0.10 0.01 0.01 0.00 -0.06 0.00 -0.01 7 1 0.43 -0.01 -0.14 -0.01 -0.01 -0.02 0.03 0.00 0.03 8 1 0.43 0.01 -0.14 0.01 -0.01 0.02 0.02 0.00 0.03 9 8 0.00 -0.01 0.00 0.01 0.00 0.01 0.02 -0.01 0.01 10 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 0.01 0.01 11 6 0.01 0.01 -0.02 0.00 0.02 -0.02 0.00 0.00 0.01 12 1 -0.05 0.09 -0.08 0.00 -0.10 0.07 0.01 -0.03 0.02 13 6 0.01 0.00 -0.02 0.00 0.02 0.02 0.00 0.00 0.01 14 1 -0.05 -0.10 -0.08 0.00 -0.10 -0.07 0.01 0.03 0.03 15 6 0.00 -0.09 -0.02 -0.04 0.03 -0.02 0.01 -0.01 0.01 16 1 0.25 0.30 0.13 0.18 -0.17 0.42 -0.02 0.07 -0.09 17 1 0.09 0.17 0.06 0.42 -0.16 -0.14 -0.05 0.09 0.05 18 6 0.00 0.09 -0.02 0.04 0.03 0.02 0.01 0.01 0.01 19 1 0.09 -0.17 0.06 -0.42 -0.16 0.14 -0.05 -0.09 0.04 20 1 0.25 -0.30 0.13 -0.18 -0.17 -0.42 -0.02 -0.07 -0.08 21 6 0.01 0.00 0.00 0.00 -0.03 0.00 0.06 0.00 0.05 22 1 0.02 0.00 0.04 0.00 0.15 0.00 -0.12 0.01 -0.65 23 1 0.02 0.00 0.00 0.00 0.14 0.00 -0.70 0.01 -0.10 46 47 48 A A A Frequencies -- 1293.3083 1293.8411 1296.3115 Red. masses -- 1.6067 1.1332 1.6182 Frc consts -- 1.5834 1.1177 1.6021 IR Inten -- 6.3481 22.9164 0.2796 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.04 0.00 -0.01 0.03 0.01 0.00 0.07 2 6 -0.06 -0.04 -0.02 -0.01 0.01 -0.01 -0.06 -0.02 -0.02 3 6 0.06 -0.04 0.02 -0.01 -0.01 -0.01 0.06 -0.02 0.02 4 6 -0.02 0.02 0.04 0.00 0.01 0.03 -0.01 0.00 -0.07 5 1 -0.08 0.15 -0.07 0.03 0.04 -0.03 -0.29 0.04 -0.01 6 1 0.08 0.15 0.07 0.03 -0.05 -0.03 0.29 0.04 0.01 7 1 0.14 0.02 0.00 0.00 0.00 -0.08 -0.04 0.01 0.04 8 1 -0.14 0.02 0.00 0.00 0.00 -0.08 0.04 0.01 -0.04 9 8 0.04 0.02 0.01 0.00 0.00 0.00 0.02 0.02 0.00 10 8 -0.04 0.02 -0.01 0.01 0.00 0.00 -0.02 0.02 0.00 11 6 0.00 -0.04 0.08 0.00 0.00 -0.01 -0.01 0.03 -0.07 12 1 -0.01 0.26 -0.17 -0.01 0.03 -0.03 0.01 -0.15 0.08 13 6 0.00 -0.05 -0.08 0.00 0.00 -0.01 0.01 0.03 0.07 14 1 0.01 0.26 0.16 -0.01 -0.03 -0.03 -0.01 -0.15 -0.08 15 6 0.03 0.04 0.02 -0.04 0.04 -0.02 -0.04 -0.07 -0.03 16 1 -0.12 -0.18 -0.06 0.13 -0.25 0.39 0.13 0.34 -0.05 17 1 -0.07 -0.14 -0.04 0.34 -0.28 -0.17 -0.05 0.28 0.11 18 6 -0.04 0.03 -0.02 -0.04 -0.04 -0.02 0.04 -0.07 0.03 19 1 0.08 -0.13 0.04 0.34 0.29 -0.17 0.05 0.28 -0.11 20 1 0.12 -0.17 0.08 0.12 0.26 0.39 -0.13 0.34 0.04 21 6 0.00 -0.11 0.00 0.02 0.00 0.01 0.00 -0.09 0.00 22 1 0.00 0.52 0.01 -0.03 0.00 -0.16 0.00 0.38 0.00 23 1 0.01 0.48 0.00 -0.17 0.00 -0.03 0.01 0.33 0.00 49 50 51 A A A Frequencies -- 1312.0860 1332.5174 1746.1107 Red. masses -- 1.7609 1.7879 8.3653 Frc consts -- 1.7861 1.8704 15.0271 IR Inten -- 19.8406 16.7124 0.0080 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.14 0.02 -0.06 0.08 0.00 -0.04 0.00 2 6 -0.03 0.04 -0.01 -0.04 0.02 0.00 0.00 0.01 0.00 3 6 -0.03 -0.04 -0.01 0.04 0.02 0.00 0.00 -0.01 0.00 4 6 0.03 0.05 0.14 -0.02 -0.06 -0.08 0.00 0.04 0.00 5 1 0.28 0.12 -0.08 -0.18 -0.08 0.04 0.01 0.01 -0.01 6 1 0.27 -0.12 -0.08 0.18 -0.08 -0.04 0.01 -0.01 -0.01 7 1 -0.08 0.02 -0.31 0.08 -0.03 0.11 0.02 -0.01 0.24 8 1 -0.08 -0.02 -0.31 -0.08 -0.03 -0.11 0.02 0.01 0.24 9 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 -0.06 -0.01 0.05 -0.10 0.00 0.57 -0.05 12 1 0.00 0.11 -0.13 0.02 -0.26 0.15 0.03 0.15 0.29 13 6 -0.01 0.00 -0.06 0.01 0.05 0.10 0.00 -0.57 -0.05 14 1 0.00 -0.11 -0.13 -0.02 -0.26 -0.15 0.03 -0.15 0.29 15 6 0.03 0.06 -0.01 0.07 0.07 0.02 0.00 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 -0.39 -0.16 -0.03 -0.27 -0.33 -0.09 -0.01 -0.01 0.00 18 6 0.02 -0.06 -0.01 -0.07 0.07 -0.02 0.00 -0.01 0.00 19 1 -0.39 0.16 -0.03 0.27 -0.33 0.09 -0.01 0.01 0.00 20 1 -0.13 0.04 -0.18 0.18 -0.28 0.10 0.00 0.01 0.00 21 6 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.06 0.00 0.03 0.00 0.00 0.00 0.00 23 1 -0.07 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 52 53 54 A A A Frequencies -- 2660.7155 2666.6334 2688.6825 Red. masses -- 1.0897 1.0812 1.0921 Frc consts -- 4.5452 4.5299 4.6515 IR Inten -- 22.6434 0.1320 66.6651 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 0.01 0.01 0.00 0.01 0.02 0.00 0.03 0.06 6 1 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 -0.03 0.06 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 0.00 -0.05 -0.03 0.00 0.06 16 1 0.00 0.00 0.00 -0.40 0.18 0.24 0.39 -0.18 -0.23 17 1 0.00 0.00 0.00 0.08 -0.19 0.46 -0.07 0.19 -0.46 18 6 0.00 0.00 0.00 -0.02 0.00 0.05 -0.03 0.00 0.06 19 1 0.00 0.00 0.00 -0.08 -0.19 -0.46 -0.07 -0.19 -0.46 20 1 0.00 0.00 0.00 0.40 0.18 -0.24 0.39 0.18 -0.23 21 6 -0.05 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.48 0.00 -0.08 0.00 0.00 0.00 0.01 0.00 0.00 23 1 0.13 0.00 -0.86 0.00 0.00 0.00 0.00 0.00 0.01 55 56 57 A A A Frequencies -- 2695.6069 2702.3197 2705.3436 Red. masses -- 1.0673 1.0623 1.0486 Frc consts -- 4.5695 4.5706 4.5215 IR Inten -- 17.4623 71.2046 39.8439 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.04 0.00 0.02 -0.04 0.00 -0.01 0.02 3 6 0.00 -0.03 -0.05 0.00 -0.02 -0.04 0.00 0.01 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.03 0.29 0.65 0.02 0.25 0.57 -0.01 -0.11 -0.25 6 1 -0.02 0.28 -0.64 0.02 -0.26 0.59 -0.01 0.12 -0.26 7 1 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 8 1 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 0.02 -0.01 -0.01 -0.04 0.02 0.03 0.02 -0.01 -0.01 17 1 0.00 0.01 -0.01 0.01 -0.01 0.03 0.00 0.00 -0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 0.02 0.01 0.01 0.03 0.00 0.00 -0.01 20 1 -0.02 -0.01 0.01 -0.04 -0.02 0.03 0.02 0.01 -0.01 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 0.34 0.00 -0.08 0.77 0.00 -0.18 23 1 0.00 0.00 0.00 -0.05 0.00 0.22 -0.10 0.00 0.44 58 59 60 A A A Frequencies -- 2717.4935 2718.9486 2748.1057 Red. masses -- 1.0675 1.0683 1.0519 Frc consts -- 4.6447 4.6530 4.6807 IR Inten -- 97.8062 1.2337 27.2722 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 -0.05 0.00 0.00 -0.05 0.00 -0.01 0.00 0.00 5 1 0.00 0.02 0.04 0.00 0.04 0.09 0.00 0.00 0.01 6 1 0.00 0.02 -0.04 0.00 -0.04 0.09 0.00 0.00 -0.01 7 1 -0.01 0.70 -0.03 -0.01 0.69 -0.03 0.00 0.04 0.00 8 1 0.01 0.70 0.03 -0.01 -0.69 -0.03 0.00 0.04 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 0.00 -0.02 -0.03 0.00 0.04 0.05 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.00 -0.02 0.03 0.00 -0.04 0.05 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 0.01 16 1 0.02 -0.01 -0.01 -0.03 0.02 0.02 -0.39 0.17 0.27 17 1 0.00 -0.01 0.03 0.00 0.02 -0.04 -0.05 0.17 -0.47 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.01 19 1 0.00 -0.01 -0.03 0.00 -0.02 -0.05 0.05 0.17 0.46 20 1 -0.02 -0.01 0.01 -0.03 -0.02 0.02 0.39 0.17 -0.27 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2748.7522 2766.0125 2778.6296 Red. masses -- 1.0451 1.0715 1.0846 Frc consts -- 4.6524 4.8301 4.9339 IR Inten -- 55.9834 93.7730 73.7398 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 -0.01 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 0.01 0.00 5 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 0.00 0.06 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 8 1 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 0.07 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.04 -0.05 12 1 0.00 0.02 0.03 0.05 0.42 0.56 0.05 0.42 0.56 13 6 0.00 0.00 0.00 0.00 -0.04 0.04 0.00 0.04 -0.05 14 1 0.00 -0.02 0.03 -0.05 0.42 -0.56 0.05 -0.42 0.56 15 6 -0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.39 -0.17 -0.27 0.00 0.00 0.00 -0.02 0.01 0.01 17 1 0.04 -0.17 0.46 0.00 0.00 0.00 0.00 0.01 -0.02 18 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.05 0.17 0.46 0.00 0.00 0.00 0.00 -0.01 -0.02 20 1 0.39 0.17 -0.27 0.00 0.00 0.00 -0.02 -0.01 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 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 -- 890.370241543.836641700.04199 X 0.99970 0.00002 0.02439 Y -0.00002 1.00000 0.00001 Z -0.02439 -0.00001 0.99970 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09728 0.05610 0.05095 Rotational constants (GHZ): 2.02696 1.16900 1.06159 Zero-point vibrational energy 485019.7 (Joules/Mol) 115.92250 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.87 266.28 322.32 343.73 456.92 (Kelvin) 507.12 540.87 657.94 759.21 847.74 894.40 992.63 1084.58 1132.35 1201.15 1285.65 1312.67 1330.40 1373.50 1389.49 1390.11 1422.10 1438.99 1488.82 1510.29 1527.96 1536.32 1556.16 1563.26 1595.43 1604.65 1605.10 1646.61 1647.81 1663.32 1703.58 1719.31 1746.89 1750.16 1772.93 1775.81 1821.52 1827.06 1848.06 1856.94 1860.78 1861.55 1865.10 1887.80 1917.19 2512.26 3828.17 3836.69 3868.41 3878.37 3888.03 3892.38 3909.86 3911.96 3953.91 3954.84 3979.67 3997.82 Zero-point correction= 0.184734 (Hartree/Particle) Thermal correction to Energy= 0.193004 Thermal correction to Enthalpy= 0.193948 Thermal correction to Gibbs Free Energy= 0.151864 Sum of electronic and zero-point Energies= 0.070677 Sum of electronic and thermal Energies= 0.078947 Sum of electronic and thermal Enthalpies= 0.079891 Sum of electronic and thermal Free Energies= 0.037806 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.112 34.989 88.575 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 18.370 Vibration 1 0.604 1.948 3.428 Vibration 2 0.631 1.860 2.277 Vibration 3 0.649 1.804 1.926 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 1.056 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 0.140513D-69 -69.852283 -160.840825 Total V=0 0.131643D+16 15.119397 34.813697 Vib (Bot) 0.348318D-83 -83.458024 -192.169203 Vib (Bot) 1 0.202369D+01 0.306145 0.704925 Vib (Bot) 2 0.108333D+01 0.034760 0.080037 Vib (Bot) 3 0.881469D+00 -0.054793 -0.126166 Vib (Bot) 4 0.821169D+00 -0.085568 -0.197027 Vib (Bot) 5 0.592780D+00 -0.227106 -0.522931 Vib (Bot) 6 0.522614D+00 -0.281819 -0.648912 Vib (Bot) 7 0.482329D+00 -0.316657 -0.729130 Vib (Bot) 8 0.372777D+00 -0.428550 -0.986774 Vib (Bot) 9 0.303738D+00 -0.517501 -1.191591 Vib (Bot) 10 0.256233D+00 -0.591365 -1.361669 Vib (V=0) 0.326328D+02 1.513655 3.485319 Vib (V=0) 1 0.258455D+01 0.412385 0.949551 Vib (V=0) 2 0.169315D+01 0.228695 0.526589 Vib (V=0) 3 0.151340D+01 0.179955 0.414361 Vib (V=0) 4 0.146141D+01 0.164773 0.379405 Vib (V=0) 5 0.127549D+01 0.105678 0.243332 Vib (V=0) 6 0.122327D+01 0.087524 0.201531 Vib (V=0) 7 0.119472D+01 0.077267 0.177915 Vib (V=0) 8 0.112367D+01 0.050638 0.116599 Vib (V=0) 9 0.108503D+01 0.035441 0.081605 Vib (V=0) 10 0.106183D+01 0.026056 0.059996 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547220D+06 5.738162 13.212607 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013995 -0.000022596 -0.000026244 2 6 -0.000003017 0.000026155 0.000032995 3 6 0.000018113 -0.000063696 0.000016186 4 6 0.000013033 0.000043728 -0.000003769 5 1 -0.000016695 -0.000001738 -0.000031625 6 1 -0.000004814 -0.000006852 -0.000017707 7 1 0.000004667 -0.000002599 -0.000000457 8 1 0.000014178 -0.000002173 -0.000002608 9 8 0.000062864 0.000050375 -0.000014833 10 8 0.000021387 0.000048362 -0.000009962 11 6 -0.000047103 -0.000002744 0.000018392 12 1 0.000013865 0.000001126 -0.000016886 13 6 0.000011625 0.000016636 -0.000008828 14 1 -0.000000902 0.000001536 -0.000009235 15 6 -0.000013335 -0.000014011 0.000021106 16 1 -0.000006391 -0.000001698 0.000001532 17 1 0.000000720 -0.000003343 0.000008893 18 6 -0.000005125 0.000014418 0.000025272 19 1 0.000001213 -0.000000736 0.000004156 20 1 -0.000008710 0.000004193 0.000002309 21 6 -0.000026410 -0.000130658 0.000017668 22 1 -0.000011632 0.000010344 0.000006118 23 1 -0.000003538 0.000035971 -0.000012473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130658 RMS 0.000026050 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064502 RMS 0.000011083 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 0.00425 0.00588 0.01009 0.01394 Eigenvalues --- 0.01802 0.02047 0.02282 0.02393 0.03021 Eigenvalues --- 0.03059 0.03171 0.03240 0.03744 0.03916 Eigenvalues --- 0.03940 0.04088 0.04771 0.04967 0.05627 Eigenvalues --- 0.05807 0.06163 0.06204 0.06533 0.07039 Eigenvalues --- 0.07176 0.07191 0.07643 0.07919 0.08491 Eigenvalues --- 0.09000 0.09542 0.09740 0.09754 0.10039 Eigenvalues --- 0.14220 0.16119 0.18073 0.22180 0.23159 Eigenvalues --- 0.23591 0.24650 0.25109 0.25215 0.25390 Eigenvalues --- 0.25394 0.25538 0.25610 0.25891 0.26698 Eigenvalues --- 0.27422 0.28020 0.29397 0.30041 0.30077 Eigenvalues --- 0.30584 0.31562 0.33297 0.33948 0.34235 Eigenvalues --- 0.42128 0.46280 0.64214 Angle between quadratic step and forces= 68.41 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027536 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93525 0.00002 0.00000 0.00005 0.00005 2.93529 R2 2.09222 0.00000 0.00000 -0.00003 -0.00003 2.09219 R3 2.86176 0.00002 0.00000 0.00000 0.00000 2.86175 R4 2.93742 0.00004 0.00000 0.00010 0.00010 2.93752 R5 2.94569 -0.00001 0.00000 -0.00015 -0.00015 2.94554 R6 2.09015 -0.00001 0.00000 0.00000 0.00000 2.09015 R7 2.72885 0.00001 0.00000 0.00008 0.00008 2.72893 R8 2.93515 0.00004 0.00000 0.00014 0.00014 2.93529 R9 2.09030 -0.00004 0.00000 -0.00015 -0.00015 2.09015 R10 2.72882 0.00002 0.00000 0.00010 0.00010 2.72893 R11 2.09222 0.00000 0.00000 -0.00003 -0.00003 2.09219 R12 2.86173 0.00002 0.00000 0.00002 0.00002 2.86175 R13 2.93743 0.00004 0.00000 0.00009 0.00009 2.93752 R14 2.72149 -0.00006 0.00000 -0.00037 -0.00037 2.72112 R15 2.72090 0.00002 0.00000 0.00022 0.00022 2.72112 R16 2.03745 0.00000 0.00000 0.00001 0.00001 2.03747 R17 2.53478 0.00002 0.00000 0.00004 0.00004 2.53482 R18 2.03744 0.00001 0.00000 0.00002 0.00002 2.03747 R19 2.08711 0.00001 0.00000 0.00001 0.00001 2.08711 R20 2.08386 0.00001 0.00000 0.00002 0.00002 2.08388 R21 2.92246 0.00003 0.00000 0.00009 0.00009 2.92255 R22 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 R23 2.08709 0.00001 0.00000 0.00002 0.00002 2.08711 R24 2.07532 -0.00002 0.00000 -0.00006 -0.00006 2.07526 R25 2.07673 0.00003 0.00000 0.00013 0.00013 2.07685 A1 1.92736 0.00000 0.00000 -0.00012 -0.00012 1.92724 A2 1.90128 0.00000 0.00000 0.00009 0.00009 1.90137 A3 1.85057 0.00000 0.00000 -0.00016 -0.00016 1.85041 A4 1.95854 0.00000 0.00000 0.00007 0.00007 1.95860 A5 1.94958 0.00000 0.00000 0.00011 0.00011 1.94969 A6 1.87230 0.00000 0.00000 0.00000 0.00000 1.87230 A7 1.91414 0.00001 0.00000 0.00008 0.00008 1.91422 A8 1.95566 -0.00001 0.00000 -0.00011 -0.00011 1.95555 A9 1.94895 0.00001 0.00000 0.00020 0.00020 1.94916 A10 1.99392 0.00001 0.00000 0.00021 0.00021 1.99413 A11 1.83194 -0.00001 0.00000 -0.00011 -0.00011 1.83183 A12 1.81364 0.00000 0.00000 -0.00028 -0.00028 1.81336 A13 1.91422 0.00000 0.00000 0.00000 0.00000 1.91422 A14 1.99411 0.00000 0.00000 0.00001 0.00001 1.99413 A15 1.83170 0.00000 0.00000 0.00013 0.00013 1.83183 A16 1.95551 0.00000 0.00000 0.00005 0.00005 1.95555 A17 1.94938 0.00000 0.00000 -0.00022 -0.00022 1.94916 A18 1.81335 -0.00001 0.00000 0.00001 0.00001 1.81336 A19 1.92728 0.00000 0.00000 -0.00004 -0.00004 1.92724 A20 1.90154 0.00000 0.00000 -0.00016 -0.00016 1.90137 A21 1.85032 0.00000 0.00000 0.00009 0.00009 1.85041 A22 1.95852 0.00000 0.00000 0.00008 0.00008 1.95860 A23 1.94965 0.00000 0.00000 0.00003 0.00003 1.94969 A24 1.87230 0.00000 0.00000 0.00000 0.00000 1.87230 A25 1.90007 0.00002 0.00000 0.00008 0.00008 1.90015 A26 1.90023 -0.00002 0.00000 -0.00008 -0.00008 1.90015 A27 2.07699 0.00001 0.00000 0.00007 0.00007 2.07706 A28 2.00104 0.00000 0.00000 0.00004 0.00004 2.00108 A29 2.20516 -0.00001 0.00000 -0.00011 -0.00011 2.20505 A30 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A31 2.07699 0.00001 0.00000 0.00006 0.00006 2.07706 A32 2.20511 0.00000 0.00000 -0.00006 -0.00006 2.20505 A33 1.90655 0.00000 0.00000 0.00000 0.00000 1.90655 A34 1.92598 0.00000 0.00000 0.00005 0.00005 1.92603 A35 1.91815 -0.00001 0.00000 -0.00004 -0.00004 1.91811 A36 1.85323 0.00000 0.00000 0.00000 0.00000 1.85323 A37 1.92453 0.00000 0.00000 0.00002 0.00002 1.92455 A38 1.93435 0.00000 0.00000 -0.00002 -0.00002 1.93433 A39 1.91807 0.00000 0.00000 0.00004 0.00004 1.91811 A40 1.92605 0.00000 0.00000 -0.00001 -0.00001 1.92603 A41 1.90655 0.00000 0.00000 0.00000 0.00000 1.90655 A42 1.93435 0.00000 0.00000 -0.00002 -0.00002 1.93433 A43 1.92460 0.00000 0.00000 -0.00005 -0.00005 1.92455 A44 1.85319 0.00000 0.00000 0.00004 0.00004 1.85323 A45 1.85474 0.00000 0.00000 0.00004 0.00004 1.85478 A46 1.87257 0.00001 0.00000 0.00008 0.00008 1.87265 A47 1.91499 0.00002 0.00000 0.00038 0.00038 1.91536 A48 1.87267 -0.00001 0.00000 -0.00001 -0.00001 1.87265 A49 1.91578 -0.00002 0.00000 -0.00041 -0.00041 1.91536 A50 2.02511 0.00000 0.00000 -0.00007 -0.00007 2.02504 D1 3.09721 -0.00001 0.00000 -0.00036 -0.00036 3.09684 D2 -0.95243 0.00000 0.00000 -0.00011 -0.00011 -0.95253 D3 1.07408 0.00000 0.00000 -0.00040 -0.00040 1.07368 D4 0.93884 0.00000 0.00000 -0.00043 -0.00043 0.93841 D5 -3.11079 0.00001 0.00000 -0.00018 -0.00018 -3.11097 D6 -1.08429 0.00000 0.00000 -0.00047 -0.00047 -1.08476 D7 -1.07115 -0.00001 0.00000 -0.00039 -0.00039 -1.07155 D8 1.16240 0.00001 0.00000 -0.00014 -0.00014 1.16226 D9 -3.09428 0.00000 0.00000 -0.00043 -0.00043 -3.09471 D10 2.15242 -0.00001 0.00000 -0.00033 -0.00033 2.15208 D11 -0.98960 0.00001 0.00000 0.00021 0.00021 -0.98939 D12 0.01270 0.00000 0.00000 -0.00030 -0.00030 0.01240 D13 -3.12932 0.00001 0.00000 0.00025 0.00025 -3.12907 D14 -2.13487 -0.00001 0.00000 -0.00047 -0.00048 -2.13535 D15 1.00629 0.00001 0.00000 0.00007 0.00007 1.00636 D16 -3.09553 0.00000 0.00000 0.00006 0.00006 -3.09548 D17 -1.06438 0.00000 0.00000 0.00008 0.00008 -1.06430 D18 1.07406 0.00000 0.00000 0.00006 0.00006 1.07412 D19 -0.99509 0.00000 0.00000 -0.00012 -0.00012 -0.99521 D20 1.03606 0.00000 0.00000 -0.00010 -0.00010 1.03596 D21 -3.10868 -0.00001 0.00000 -0.00012 -0.00012 -3.10880 D22 1.15800 0.00000 0.00000 0.00003 0.00003 1.15803 D23 -3.09404 0.00000 0.00000 0.00005 0.00005 -3.09398 D24 -0.95560 0.00000 0.00000 0.00003 0.00003 -0.95556 D25 -0.00051 0.00000 0.00000 0.00051 0.00051 0.00000 D26 2.21163 0.00000 0.00000 0.00058 0.00058 2.21221 D27 -2.09692 0.00000 0.00000 0.00069 0.00069 -2.09623 D28 -2.21263 0.00000 0.00000 0.00042 0.00042 -2.21221 D29 -0.00050 0.00000 0.00000 0.00050 0.00050 0.00000 D30 1.97414 -0.00001 0.00000 0.00061 0.00061 1.97474 D31 2.09550 0.00001 0.00000 0.00073 0.00073 2.09623 D32 -1.97555 0.00001 0.00000 0.00080 0.00080 -1.97474 D33 -0.00091 0.00000 0.00000 0.00091 0.00091 0.00000 D34 1.81369 0.00000 0.00000 -0.00058 -0.00058 1.81312 D35 -0.25903 -0.00001 0.00000 -0.00072 -0.00072 -0.25975 D36 -2.35814 -0.00001 0.00000 -0.00077 -0.00077 -2.35891 D37 -3.09652 0.00000 0.00000 -0.00033 -0.00033 -3.09684 D38 -0.93804 0.00000 0.00000 -0.00037 -0.00037 -0.93841 D39 1.07194 0.00000 0.00000 -0.00040 -0.00040 1.07155 D40 0.95292 0.00000 0.00000 -0.00039 -0.00039 0.95253 D41 3.11140 0.00000 0.00000 -0.00043 -0.00043 3.11097 D42 -1.16181 0.00000 0.00000 -0.00046 -0.00046 -1.16226 D43 -1.07339 0.00000 0.00000 -0.00029 -0.00029 -1.07368 D44 1.08509 0.00000 0.00000 -0.00033 -0.00033 1.08476 D45 3.09507 0.00000 0.00000 -0.00036 -0.00036 3.09471 D46 0.26061 -0.00001 0.00000 -0.00087 -0.00087 0.25975 D47 -1.81228 -0.00001 0.00000 -0.00083 -0.00083 -1.81312 D48 2.35970 -0.00001 0.00000 -0.00078 -0.00078 2.35891 D49 0.98927 0.00000 0.00000 0.00012 0.00012 0.98939 D50 -2.15233 0.00000 0.00000 0.00025 0.00025 -2.15208 D51 3.12907 0.00000 0.00000 0.00001 0.00001 3.12907 D52 -0.01253 0.00000 0.00000 0.00013 0.00013 -0.01240 D53 -1.00646 0.00000 0.00000 0.00010 0.00010 -1.00636 D54 2.13512 0.00000 0.00000 0.00022 0.00022 2.13535 D55 -1.07424 0.00001 0.00000 0.00012 0.00012 -1.07412 D56 1.06419 0.00000 0.00000 0.00011 0.00011 1.06430 D57 3.09532 0.00000 0.00000 0.00015 0.00015 3.09548 D58 3.10870 0.00001 0.00000 0.00010 0.00010 3.10880 D59 -1.03605 0.00000 0.00000 0.00009 0.00009 -1.03596 D60 0.99508 0.00000 0.00000 0.00013 0.00013 0.99521 D61 0.95559 0.00000 0.00000 -0.00002 -0.00002 0.95556 D62 3.09402 0.00000 0.00000 -0.00003 -0.00003 3.09398 D63 -1.15804 0.00000 0.00000 0.00001 0.00001 -1.15803 D64 0.42620 0.00001 0.00000 0.00022 0.00022 0.42642 D65 2.42516 0.00000 0.00000 0.00026 0.00026 2.42543 D66 -1.64393 0.00002 0.00000 0.00049 0.00049 -1.64345 D67 -0.42688 0.00000 0.00000 0.00046 0.00046 -0.42642 D68 -2.42577 0.00000 0.00000 0.00035 0.00035 -2.42543 D69 1.64273 0.00002 0.00000 0.00071 0.00071 1.64345 D70 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D71 -3.14149 -0.00001 0.00000 -0.00023 -0.00023 3.14146 D72 3.14123 0.00001 0.00000 0.00049 0.00049 -3.14146 D73 -0.00036 0.00001 0.00000 0.00036 0.00036 0.00000 D74 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D75 -2.13349 0.00000 0.00000 -0.00002 -0.00002 -2.13351 D76 2.10277 0.00000 0.00000 -0.00003 -0.00003 2.10274 D77 -2.10273 0.00000 0.00000 -0.00001 -0.00001 -2.10274 D78 2.04694 0.00000 0.00000 -0.00001 -0.00001 2.04694 D79 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D80 2.13351 0.00000 0.00000 0.00000 0.00000 2.13351 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 -2.04693 0.00000 0.00000 -0.00001 -0.00001 -2.04694 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001187 0.001800 YES RMS Displacement 0.000275 0.001200 YES Predicted change in Energy=-9.305396D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5533 -DE/DX = 0.0 ! ! R2 R(1,8) 1.1072 -DE/DX = 0.0 ! ! R3 R(1,11) 1.5144 -DE/DX = 0.0 ! ! R4 R(1,15) 1.5544 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5588 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1061 -DE/DX = 0.0 ! ! R7 R(2,9) 1.444 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5532 -DE/DX = 0.0 ! ! R9 R(3,5) 1.1061 -DE/DX = 0.0 ! ! R10 R(3,10) 1.444 -DE/DX = 0.0 ! ! R11 R(4,7) 1.1072 -DE/DX = 0.0 ! ! R12 R(4,13) 1.5144 -DE/DX = 0.0 ! ! R13 R(4,18) 1.5544 -DE/DX = 0.0 ! ! R14 R(9,21) 1.4401 -DE/DX = -0.0001 ! ! R15 R(10,21) 1.4398 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0782 -DE/DX = 0.0 ! ! R17 R(11,13) 1.3413 -DE/DX = 0.0 ! ! R18 R(13,14) 1.0782 -DE/DX = 0.0 ! ! R19 R(15,16) 1.1044 -DE/DX = 0.0 ! ! R20 R(15,17) 1.1027 -DE/DX = 0.0 ! ! R21 R(15,18) 1.5465 -DE/DX = 0.0 ! ! R22 R(18,19) 1.1027 -DE/DX = 0.0 ! ! R23 R(18,20) 1.1044 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0982 -DE/DX = 0.0 ! ! R25 R(21,23) 1.099 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.4294 -DE/DX = 0.0 ! ! A2 A(2,1,11) 108.9353 -DE/DX = 0.0 ! ! A3 A(2,1,15) 106.0297 -DE/DX = 0.0 ! ! A4 A(8,1,11) 112.2158 -DE/DX = 0.0 ! ! A5 A(8,1,15) 111.7026 -DE/DX = 0.0 ! ! A6 A(11,1,15) 107.275 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.6722 -DE/DX = 0.0 ! ! A8 A(1,2,6) 112.0513 -DE/DX = 0.0 ! ! A9 A(1,2,9) 111.6669 -DE/DX = 0.0 ! ! A10 A(3,2,6) 114.2432 -DE/DX = 0.0 ! ! A11 A(3,2,9) 104.9626 -DE/DX = 0.0 ! ! A12 A(6,2,9) 103.9142 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.6768 -DE/DX = 0.0 ! ! A14 A(2,3,5) 114.2542 -DE/DX = 0.0 ! ! A15 A(2,3,10) 104.9486 -DE/DX = 0.0 ! ! A16 A(4,3,5) 112.0423 -DE/DX = 0.0 ! ! A17 A(4,3,10) 111.6912 -DE/DX = 0.0 ! ! A18 A(5,3,10) 103.8973 -DE/DX = 0.0 ! ! A19 A(3,4,7) 110.4252 -DE/DX = 0.0 ! ! A20 A(3,4,13) 108.95 -DE/DX = 0.0 ! ! A21 A(3,4,18) 106.0156 -DE/DX = 0.0 ! ! A22 A(7,4,13) 112.2151 -DE/DX = 0.0 ! ! A23 A(7,4,18) 111.707 -DE/DX = 0.0 ! ! A24 A(13,4,18) 107.2746 -DE/DX = 0.0 ! ! A25 A(2,9,21) 108.8659 -DE/DX = 0.0 ! ! A26 A(3,10,21) 108.8753 -DE/DX = 0.0 ! ! A27 A(1,11,12) 119.0025 -DE/DX = 0.0 ! ! A28 A(1,11,13) 114.6514 -DE/DX = 0.0 ! ! A29 A(12,11,13) 126.3461 -DE/DX = 0.0 ! ! A30 A(4,13,11) 114.6533 -DE/DX = 0.0 ! ! A31 A(4,13,14) 119.003 -DE/DX = 0.0 ! ! A32 A(11,13,14) 126.3437 -DE/DX = 0.0 ! ! A33 A(1,15,16) 109.2374 -DE/DX = 0.0 ! ! A34 A(1,15,17) 110.3507 -DE/DX = 0.0 ! ! A35 A(1,15,18) 109.902 -DE/DX = 0.0 ! ! A36 A(16,15,17) 106.1823 -DE/DX = 0.0 ! ! A37 A(16,15,18) 110.2674 -DE/DX = 0.0 ! ! A38 A(17,15,18) 110.8303 -DE/DX = 0.0 ! ! A39 A(4,18,15) 109.8974 -DE/DX = 0.0 ! ! A40 A(4,18,19) 110.3544 -DE/DX = 0.0 ! ! A41 A(4,18,20) 109.2373 -DE/DX = 0.0 ! ! A42 A(15,18,19) 110.8302 -DE/DX = 0.0 ! ! A43 A(15,18,20) 110.2712 -DE/DX = 0.0 ! ! A44 A(19,18,20) 106.1797 -DE/DX = 0.0 ! ! A45 A(9,21,10) 106.2689 -DE/DX = 0.0 ! ! A46 A(9,21,22) 107.2903 -DE/DX = 0.0 ! ! A47 A(9,21,23) 109.7206 -DE/DX = 0.0 ! ! A48 A(10,21,22) 107.2959 -DE/DX = 0.0 ! ! A49 A(10,21,23) 109.7658 -DE/DX = 0.0 ! ! A50 A(22,21,23) 116.0304 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 177.4569 -DE/DX = 0.0 ! ! D2 D(8,1,2,6) -54.57 -DE/DX = 0.0 ! ! D3 D(8,1,2,9) 61.5401 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) 53.7915 -DE/DX = 0.0 ! ! D5 D(11,1,2,6) -178.2354 -DE/DX = 0.0 ! ! D6 D(11,1,2,9) -62.1253 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -61.3725 -DE/DX = 0.0 ! ! D8 D(15,1,2,6) 66.6006 -DE/DX = 0.0 ! ! D9 D(15,1,2,9) -177.2894 -DE/DX = 0.0 ! ! D10 D(2,1,11,12) 123.3244 -DE/DX = 0.0 ! ! D11 D(2,1,11,13) -56.7001 -DE/DX = 0.0 ! ! D12 D(8,1,11,12) 0.7275 -DE/DX = 0.0 ! ! D13 D(8,1,11,13) -179.297 -DE/DX = 0.0 ! ! D14 D(15,1,11,12) -122.3191 -DE/DX = 0.0 ! ! D15 D(15,1,11,13) 57.6564 -DE/DX = 0.0 ! ! D16 D(2,1,15,16) -177.3611 -DE/DX = 0.0 ! ! D17 D(2,1,15,17) -60.9847 -DE/DX = 0.0 ! ! D18 D(2,1,15,18) 61.5391 -DE/DX = 0.0 ! ! D19 D(8,1,15,16) -57.0145 -DE/DX = 0.0 ! ! D20 D(8,1,15,17) 59.3619 -DE/DX = 0.0 ! ! D21 D(8,1,15,18) -178.1144 -DE/DX = 0.0 ! ! D22 D(11,1,15,16) 66.3483 -DE/DX = 0.0 ! ! D23 D(11,1,15,17) -177.2753 -DE/DX = 0.0 ! ! D24 D(11,1,15,18) -54.7516 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -0.029 -DE/DX = 0.0 ! ! D26 D(1,2,3,5) 126.7168 -DE/DX = 0.0 ! ! D27 D(1,2,3,10) -120.1446 -DE/DX = 0.0 ! ! D28 D(6,2,3,4) -126.7746 -DE/DX = 0.0 ! ! D29 D(6,2,3,5) -0.0287 -DE/DX = 0.0 ! ! D30 D(6,2,3,10) 113.1098 -DE/DX = 0.0 ! ! D31 D(9,2,3,4) 120.0635 -DE/DX = 0.0 ! ! D32 D(9,2,3,5) -113.1906 -DE/DX = 0.0 ! ! D33 D(9,2,3,10) -0.0521 -DE/DX = 0.0 ! ! D34 D(1,2,9,21) 103.9168 -DE/DX = 0.0 ! ! D35 D(3,2,9,21) -14.8415 -DE/DX = 0.0 ! ! D36 D(6,2,9,21) -135.1116 -DE/DX = 0.0 ! ! D37 D(2,3,4,7) -177.4172 -DE/DX = 0.0 ! ! D38 D(2,3,4,13) -53.7456 -DE/DX = 0.0 ! ! D39 D(2,3,4,18) 61.4178 -DE/DX = 0.0 ! ! D40 D(5,3,4,7) 54.5984 -DE/DX = 0.0 ! ! D41 D(5,3,4,13) 178.27 -DE/DX = 0.0 ! ! D42 D(5,3,4,18) -66.5665 -DE/DX = 0.0 ! ! D43 D(10,3,4,7) -61.5004 -DE/DX = 0.0 ! ! D44 D(10,3,4,13) 62.1712 -DE/DX = 0.0 ! ! D45 D(10,3,4,18) 177.3347 -DE/DX = 0.0 ! ! D46 D(2,3,10,21) 14.932 -DE/DX = 0.0 ! ! D47 D(4,3,10,21) -103.8361 -DE/DX = 0.0 ! ! D48 D(5,3,10,21) 135.2007 -DE/DX = 0.0 ! ! D49 D(3,4,13,11) 56.6809 -DE/DX = 0.0 ! ! D50 D(3,4,13,14) -123.3193 -DE/DX = 0.0 ! ! D51 D(7,4,13,11) 179.2824 -DE/DX = 0.0 ! ! D52 D(7,4,13,14) -0.7179 -DE/DX = 0.0 ! ! D53 D(18,4,13,11) -57.6662 -DE/DX = 0.0 ! ! D54 D(18,4,13,14) 122.3336 -DE/DX = 0.0 ! ! D55 D(3,4,18,15) -61.5494 -DE/DX = 0.0 ! ! D56 D(3,4,18,19) 60.9737 -DE/DX = 0.0 ! ! D57 D(3,4,18,20) 177.349 -DE/DX = 0.0 ! ! D58 D(7,4,18,15) 178.1156 -DE/DX = 0.0 ! ! D59 D(7,4,18,19) -59.3613 -DE/DX = 0.0 ! ! D60 D(7,4,18,20) 57.014 -DE/DX = 0.0 ! ! D61 D(13,4,18,15) 54.7511 -DE/DX = 0.0 ! ! D62 D(13,4,18,19) 177.2742 -DE/DX = 0.0 ! ! D63 D(13,4,18,20) -66.3505 -DE/DX = 0.0 ! ! D64 D(2,9,21,10) 24.4193 -DE/DX = 0.0 ! ! D65 D(2,9,21,22) 138.9516 -DE/DX = 0.0 ! ! D66 D(2,9,21,23) -94.1904 -DE/DX = 0.0 ! ! D67 D(3,10,21,9) -24.4582 -DE/DX = 0.0 ! ! D68 D(3,10,21,22) -138.9866 -DE/DX = 0.0 ! ! D69 D(3,10,21,23) 94.1218 -DE/DX = 0.0 ! ! D70 D(1,11,13,4) 0.0056 -DE/DX = 0.0 ! ! D71 D(1,11,13,14) 180.0059 -DE/DX = 0.0 ! ! D72 D(12,11,13,4) -180.021 -DE/DX = 0.0 ! ! D73 D(12,11,13,14) -0.0207 -DE/DX = 0.0 ! ! D74 D(1,15,18,4) 0.0014 -DE/DX = 0.0 ! ! D75 D(1,15,18,19) -122.2397 -DE/DX = 0.0 ! ! D76 D(1,15,18,20) 120.48 -DE/DX = 0.0 ! ! D77 D(16,15,18,4) -120.4777 -DE/DX = 0.0 ! ! D78 D(16,15,18,19) 117.2811 -DE/DX = 0.0 ! ! D79 D(16,15,18,20) 0.0008 -DE/DX = 0.0 ! ! D80 D(17,15,18,4) 122.2411 -DE/DX = 0.0 ! ! D81 D(17,15,18,19) -0.0001 -DE/DX = 0.0 ! ! D82 D(17,15,18,20) -117.2804 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-105|Freq|RPM6|ZDO|C9H12O2|SMW415|11-Mar-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-4.1523941464,-1.1603835078,0.256286579|C,-2. 6147455164,-1.3731637378,0.3110220965|C,-1.9067442899,-0.0140391582,0. 5962484165|C,-2.9692336617,1.1107364565,0.7321555844|H,-1.2122870537,- 0.0352875749,1.4569583687|H,-2.3325621063,-2.1867208281,1.0051916403|H ,-2.4772391354,2.0900881036,0.8890029575|H,-4.6653661481,-2.1098769989 ,0.0090734979|O,-2.0907713875,-1.8063632632,-0.9629690693|O,-1.0432677 818,0.2019977062,-0.540836599|C,-4.4617043033,-0.065422577,-0.74307465 52|H,-5.1284328865,-0.2791109931,-1.5629933736|C,-3.8524491237,1.10416 78031,-0.4979598231|H,-3.9384877234,2.0047034402,-1.0845444153|C,-4.56 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File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 11 17:34:10 2018.