Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6432. 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 19-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\further work\oct-li prod pm 6 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 -0.93689 -1.26402 -0.4492 C 0.15285 -0.87949 0.52857 C -0.00336 0.68768 0.66646 C 1.57574 -1.13697 -0.00092 C 1.21393 1.31368 -0.06013 C 2.02428 0.16481 -0.68805 H -0.99973 -2.25381 -0.84174 H 2.25505 -1.39316 0.82817 H 1.83199 1.88963 0.64478 H 0.00697 -1.39213 1.49866 H 0.03304 0.99659 1.72928 H 1.59613 -1.98638 -0.70177 H 0.87893 2.02055 -0.83649 H 3.10725 0.32633 -0.58206 H 1.81322 0.10698 -1.77104 C -1.69242 -0.18361 -0.76267 H -2.49298 -0.16951 -1.48784 C -1.34326 0.98603 0.01956 H -1.50629 1.97012 -0.37031 Li -2.63187 0.51691 1.54814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5137 estimate D2E/DX2 ! ! R2 R(1,7) 1.0666 estimate D2E/DX2 ! ! R3 R(1,16) 1.3551 estimate D2E/DX2 ! ! R4 R(2,3) 1.581 estimate D2E/DX2 ! ! R5 R(2,4) 1.5399 estimate D2E/DX2 ! ! R6 R(2,10) 1.1069 estimate D2E/DX2 ! ! R7 R(3,5) 1.5497 estimate D2E/DX2 ! ! R8 R(3,11) 1.1074 estimate D2E/DX2 ! ! R9 R(3,18) 1.5175 estimate D2E/DX2 ! ! R10 R(4,6) 1.5388 estimate D2E/DX2 ! ! R11 R(4,8) 1.102 estimate D2E/DX2 ! ! R12 R(4,12) 1.1014 estimate D2E/DX2 ! ! R13 R(5,6) 1.5398 estimate D2E/DX2 ! ! R14 R(5,9) 1.1003 estimate D2E/DX2 ! ! R15 R(5,13) 1.1021 estimate D2E/DX2 ! ! R16 R(6,14) 1.1001 estimate D2E/DX2 ! ! R17 R(6,15) 1.1049 estimate D2E/DX2 ! ! R18 R(16,17) 1.0803 estimate D2E/DX2 ! ! R19 R(16,18) 1.4498 estimate D2E/DX2 ! ! R20 R(18,19) 1.071 estimate D2E/DX2 ! ! R21 R(18,20) 2.0536 estimate D2E/DX2 ! ! A1 A(2,1,7) 121.0536 estimate D2E/DX2 ! ! A2 A(2,1,16) 110.3811 estimate D2E/DX2 ! ! A3 A(7,1,16) 128.4517 estimate D2E/DX2 ! ! A4 A(1,2,3) 103.7102 estimate D2E/DX2 ! ! A5 A(1,2,4) 113.6171 estimate D2E/DX2 ! ! A6 A(1,2,10) 110.7063 estimate D2E/DX2 ! ! A7 A(3,2,4) 106.6807 estimate D2E/DX2 ! ! A8 A(3,2,10) 111.6934 estimate D2E/DX2 ! ! A9 A(4,2,10) 110.2247 estimate D2E/DX2 ! ! A10 A(2,3,5) 106.3745 estimate D2E/DX2 ! ! A11 A(2,3,11) 110.915 estimate D2E/DX2 ! ! A12 A(2,3,18) 104.1791 estimate D2E/DX2 ! ! A13 A(5,3,11) 108.1482 estimate D2E/DX2 ! ! A14 A(5,3,18) 114.4735 estimate D2E/DX2 ! ! A15 A(11,3,18) 112.5391 estimate D2E/DX2 ! ! A16 A(2,4,6) 106.3454 estimate D2E/DX2 ! ! A17 A(2,4,8) 110.4729 estimate D2E/DX2 ! ! A18 A(2,4,12) 111.3982 estimate D2E/DX2 ! ! A19 A(6,4,8) 110.6665 estimate D2E/DX2 ! ! A20 A(6,4,12) 111.2768 estimate D2E/DX2 ! ! A21 A(8,4,12) 106.7396 estimate D2E/DX2 ! ! A22 A(3,5,6) 107.6497 estimate D2E/DX2 ! ! A23 A(3,5,9) 110.6287 estimate D2E/DX2 ! ! A24 A(3,5,13) 110.5241 estimate D2E/DX2 ! ! A25 A(6,5,9) 110.8677 estimate D2E/DX2 ! ! A26 A(6,5,13) 110.5644 estimate D2E/DX2 ! ! A27 A(9,5,13) 106.637 estimate D2E/DX2 ! ! A28 A(4,6,5) 107.1994 estimate D2E/DX2 ! ! A29 A(4,6,14) 111.6008 estimate D2E/DX2 ! ! A30 A(4,6,15) 109.7386 estimate D2E/DX2 ! ! A31 A(5,6,14) 111.67 estimate D2E/DX2 ! ! A32 A(5,6,15) 109.7702 estimate D2E/DX2 ! ! A33 A(14,6,15) 106.8689 estimate D2E/DX2 ! ! A34 A(1,16,17) 125.3714 estimate D2E/DX2 ! ! A35 A(1,16,18) 112.5895 estimate D2E/DX2 ! ! A36 A(17,16,18) 122.0153 estimate D2E/DX2 ! ! A37 A(3,18,16) 106.5018 estimate D2E/DX2 ! ! A38 A(3,18,19) 118.0502 estimate D2E/DX2 ! ! A39 A(3,18,20) 101.0596 estimate D2E/DX2 ! ! A40 A(16,18,19) 120.5465 estimate D2E/DX2 ! ! A41 A(16,18,20) 93.7953 estimate D2E/DX2 ! ! A42 A(19,18,20) 112.6655 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 171.8528 estimate D2E/DX2 ! ! D2 D(7,1,2,4) 56.4399 estimate D2E/DX2 ! ! D3 D(7,1,2,10) -68.2152 estimate D2E/DX2 ! ! D4 D(16,1,2,3) -4.5854 estimate D2E/DX2 ! ! D5 D(16,1,2,4) -119.9983 estimate D2E/DX2 ! ! D6 D(16,1,2,10) 115.3466 estimate D2E/DX2 ! ! D7 D(2,1,16,17) 175.6707 estimate D2E/DX2 ! ! D8 D(2,1,16,18) -6.0836 estimate D2E/DX2 ! ! D9 D(7,1,16,17) -0.4325 estimate D2E/DX2 ! ! D10 D(7,1,16,18) 177.8132 estimate D2E/DX2 ! ! D11 D(1,2,3,5) -108.6727 estimate D2E/DX2 ! ! D12 D(1,2,3,11) 133.9509 estimate D2E/DX2 ! ! D13 D(1,2,3,18) 12.6321 estimate D2E/DX2 ! ! D14 D(4,2,3,5) 11.5652 estimate D2E/DX2 ! ! D15 D(4,2,3,11) -105.8112 estimate D2E/DX2 ! ! D16 D(4,2,3,18) 132.87 estimate D2E/DX2 ! ! D17 D(10,2,3,5) 132.0694 estimate D2E/DX2 ! ! D18 D(10,2,3,11) 14.693 estimate D2E/DX2 ! ! D19 D(10,2,3,18) -106.6258 estimate D2E/DX2 ! ! D20 D(1,2,4,6) 91.5353 estimate D2E/DX2 ! ! D21 D(1,2,4,8) -148.3267 estimate D2E/DX2 ! ! D22 D(1,2,4,12) -29.8695 estimate D2E/DX2 ! ! D23 D(3,2,4,6) -22.1093 estimate D2E/DX2 ! ! D24 D(3,2,4,8) 98.0288 estimate D2E/DX2 ! ! D25 D(3,2,4,12) -143.5141 estimate D2E/DX2 ! ! D26 D(10,2,4,6) -143.5509 estimate D2E/DX2 ! ! D27 D(10,2,4,8) -23.4128 estimate D2E/DX2 ! ! D28 D(10,2,4,12) 95.0443 estimate D2E/DX2 ! ! D29 D(2,3,5,6) 3.3936 estimate D2E/DX2 ! ! D30 D(2,3,5,9) -117.8845 estimate D2E/DX2 ! ! D31 D(2,3,5,13) 124.238 estimate D2E/DX2 ! ! D32 D(11,3,5,6) 122.5939 estimate D2E/DX2 ! ! D33 D(11,3,5,9) 1.3158 estimate D2E/DX2 ! ! D34 D(11,3,5,13) -116.5618 estimate D2E/DX2 ! ! D35 D(18,3,5,6) -111.0788 estimate D2E/DX2 ! ! D36 D(18,3,5,9) 127.6431 estimate D2E/DX2 ! ! D37 D(18,3,5,13) 9.7655 estimate D2E/DX2 ! ! D38 D(2,3,18,16) -16.2256 estimate D2E/DX2 ! ! D39 D(2,3,18,19) -155.5554 estimate D2E/DX2 ! ! D40 D(2,3,18,20) 81.1427 estimate D2E/DX2 ! ! D41 D(5,3,18,16) 99.5263 estimate D2E/DX2 ! ! D42 D(5,3,18,19) -39.8035 estimate D2E/DX2 ! ! D43 D(5,3,18,20) -163.1054 estimate D2E/DX2 ! ! D44 D(11,3,18,16) -136.4576 estimate D2E/DX2 ! ! D45 D(11,3,18,19) 84.2126 estimate D2E/DX2 ! ! D46 D(11,3,18,20) -39.0893 estimate D2E/DX2 ! ! D47 D(2,4,6,5) 24.4458 estimate D2E/DX2 ! ! D48 D(2,4,6,14) 147.014 estimate D2E/DX2 ! ! D49 D(2,4,6,15) -94.7143 estimate D2E/DX2 ! ! D50 D(8,4,6,5) -95.5668 estimate D2E/DX2 ! ! D51 D(8,4,6,14) 27.0015 estimate D2E/DX2 ! ! D52 D(8,4,6,15) 145.2731 estimate D2E/DX2 ! ! D53 D(12,4,6,5) 145.9281 estimate D2E/DX2 ! ! D54 D(12,4,6,14) -91.5036 estimate D2E/DX2 ! ! D55 D(12,4,6,15) 26.768 estimate D2E/DX2 ! ! D56 D(3,5,6,4) -17.1808 estimate D2E/DX2 ! ! D57 D(3,5,6,14) -139.706 estimate D2E/DX2 ! ! D58 D(3,5,6,15) 101.959 estimate D2E/DX2 ! ! D59 D(9,5,6,4) 103.9478 estimate D2E/DX2 ! ! D60 D(9,5,6,14) -18.5774 estimate D2E/DX2 ! ! D61 D(9,5,6,15) -136.9124 estimate D2E/DX2 ! ! D62 D(13,5,6,4) -137.9998 estimate D2E/DX2 ! ! D63 D(13,5,6,14) 99.475 estimate D2E/DX2 ! ! D64 D(13,5,6,15) -18.86 estimate D2E/DX2 ! ! D65 D(1,16,18,3) 14.5778 estimate D2E/DX2 ! ! D66 D(1,16,18,19) 152.6775 estimate D2E/DX2 ! ! D67 D(1,16,18,20) -88.1408 estimate D2E/DX2 ! ! D68 D(17,16,18,3) -167.1093 estimate D2E/DX2 ! ! D69 D(17,16,18,19) -29.0096 estimate D2E/DX2 ! ! D70 D(17,16,18,20) 90.1721 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 120 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.936889 -1.264016 -0.449200 2 6 0 0.152853 -0.879490 0.528570 3 6 0 -0.003361 0.687677 0.666462 4 6 0 1.575742 -1.136967 -0.000920 5 6 0 1.213933 1.313678 -0.060130 6 6 0 2.024281 0.164810 -0.688054 7 1 0 -0.999728 -2.253814 -0.841737 8 1 0 2.255052 -1.393164 0.828166 9 1 0 1.831993 1.889634 0.644776 10 1 0 0.006970 -1.392131 1.498659 11 1 0 0.033043 0.996591 1.729280 12 1 0 1.596126 -1.986380 -0.701769 13 1 0 0.878933 2.020552 -0.836489 14 1 0 3.107253 0.326328 -0.582062 15 1 0 1.813222 0.106980 -1.771044 16 6 0 -1.692422 -0.183613 -0.762674 17 1 0 -2.492978 -0.169509 -1.487839 18 6 0 -1.343256 0.986027 0.019559 19 1 0 -1.506286 1.970116 -0.370310 20 3 0 -2.631872 0.516908 1.548144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513748 0.000000 3 C 2.434190 1.580958 0.000000 4 C 2.555467 1.539892 2.503655 0.000000 5 C 3.379633 2.506480 1.549715 2.477917 0.000000 6 C 3.296532 2.464342 2.493880 1.538819 1.539757 7 H 1.066646 2.257200 3.452504 2.930421 4.270621 8 H 3.440470 2.184687 3.075138 1.102036 3.033149 9 H 4.336934 3.240534 2.194013 3.105302 1.100280 10 H 2.168280 1.106867 2.240147 2.185152 3.347833 11 H 3.285862 2.230636 1.107400 3.150489 2.167264 12 H 2.646085 2.195900 3.403086 1.101411 3.383512 13 H 3.773008 3.286460 2.194051 3.339707 1.102102 14 H 4.347635 3.378754 3.371247 2.196471 2.198166 15 H 3.345148 3.003027 3.094934 2.176497 2.177727 16 C 1.355126 2.357243 2.377920 3.488560 3.344002 17 H 2.167517 3.401529 3.402054 4.438624 4.240211 18 C 2.334001 2.444911 1.517503 3.609442 2.579326 19 H 3.284821 3.417745 2.231217 4.391960 2.815442 20 Li 3.167655 3.277827 2.777696 4.779008 4.244008 6 7 8 9 10 6 C 0.000000 7 H 3.875305 0.000000 8 H 2.186198 3.758043 0.000000 9 H 2.188248 5.234169 3.315022 0.000000 10 H 3.357875 2.689497 2.345940 3.850949 0.000000 11 H 3.240431 4.271051 3.385300 2.282520 2.399971 12 H 2.193427 2.613345 1.768273 4.110024 2.778567 13 H 2.185780 4.669004 4.039584 1.766241 4.226067 14 H 1.100069 4.857145 2.381521 2.361217 4.110262 15 H 1.104879 3.788093 3.033404 3.002398 4.025026 16 C 3.733744 2.184447 4.424515 4.324439 3.076049 17 H 4.599680 2.644158 5.422638 5.243424 4.082121 18 C 3.537714 3.369928 4.388874 3.360001 3.109097 19 H 3.978064 4.280237 5.186103 3.490127 4.133726 20 Li 5.177288 4.006535 5.296109 4.756736 3.257356 11 12 13 14 15 11 H 0.000000 12 H 4.153474 0.000000 13 H 2.889152 4.072839 0.000000 14 H 3.904142 2.765222 2.810790 0.000000 15 H 4.026501 2.360643 2.325521 1.770962 0.000000 16 C 3.252683 3.750763 3.387574 4.830066 3.659343 17 H 4.253284 4.543093 4.073132 5.694636 4.324351 18 C 2.194870 4.242108 2.596379 4.539183 3.733944 19 H 2.779490 5.038719 2.430872 4.902206 4.056164 20 Li 2.713794 5.404121 4.502574 6.124676 5.562725 16 17 18 19 20 16 C 0.000000 17 H 1.080256 0.000000 18 C 1.449780 2.220219 0.000000 19 H 2.197076 2.607763 1.070984 0.000000 20 Li 2.590980 3.115711 2.053576 2.656920 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 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 0.900970 1.373916 -0.298266 2 6 0 -0.075865 0.774884 0.690868 3 6 0 0.174927 -0.781331 0.569519 4 6 0 -1.551738 1.014781 0.322744 5 6 0 -1.067022 -1.369443 -0.146933 6 6 0 -1.989676 -0.194998 -0.521418 7 1 0 0.876138 2.413625 -0.535171 8 1 0 -2.167529 1.097295 1.232951 9 1 0 -1.588722 -2.084876 0.506214 10 1 0 0.128006 1.143574 1.714421 11 1 0 0.249317 -1.249007 1.570559 12 1 0 -1.679222 1.957110 -0.233018 13 1 0 -0.765102 -1.927190 -1.048261 14 1 0 -3.048884 -0.441907 -0.356298 15 1 0 -1.878805 0.039626 -1.595390 16 6 0 1.682029 0.405615 -0.835581 17 1 0 2.414776 0.554192 -1.615298 18 6 0 1.466153 -0.889281 -0.220353 19 1 0 1.645995 -1.790210 -0.770798 20 3 0 2.858454 -0.572364 1.255533 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1247391 1.6858259 1.3961425 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 222.5729411603 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903873. 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) = 0.301882840925E-01 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 1.0011 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.06468 -0.96492 -0.88998 -0.83996 -0.76642 Alpha occ. eigenvalues -- -0.68860 -0.63946 -0.63270 -0.57773 -0.54272 Alpha occ. eigenvalues -- -0.51996 -0.47928 -0.43430 -0.42674 -0.41878 Alpha occ. eigenvalues -- -0.40332 -0.39995 -0.38226 -0.37539 -0.36888 Alpha occ. eigenvalues -- -0.34624 -0.24754 Alpha virt. eigenvalues -- 0.09336 0.11347 0.17398 0.17902 0.19603 Alpha virt. eigenvalues -- 0.20215 0.22110 0.22280 0.22317 0.22454 Alpha virt. eigenvalues -- 0.23061 0.23584 0.23647 0.24766 0.25047 Alpha virt. eigenvalues -- 0.25379 0.26152 0.26422 0.26750 0.27060 Alpha virt. eigenvalues -- 0.27312 0.27905 0.28320 0.29039 0.31375 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.414683 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.052990 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.968220 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.279160 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.295415 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.234110 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 Li 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863074 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.885716 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890433 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.917781 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.943481 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871612 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 Li 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.865636 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.891097 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.872772 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.980198 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.906738 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.811921 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 Li 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000000 0.000000 15 H 0.000000 0.000000 16 C 0.000000 0.000000 17 H 0.000000 0.000000 18 C 0.000000 0.000000 19 H 0.854057 0.000000 20 Li 0.000000 0.200907 Mulliken charges: 1 1 C -0.414683 2 C -0.052990 3 C 0.031780 4 C -0.279160 5 C -0.295415 6 C -0.234110 7 H 0.136926 8 H 0.114284 9 H 0.109567 10 H 0.082219 11 H 0.056519 12 H 0.128388 13 H 0.134364 14 H 0.108903 15 H 0.127228 16 C 0.019802 17 H 0.093262 18 C -0.811921 19 H 0.145943 20 Li 0.799093 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.277757 2 C 0.029228 3 C 0.088300 4 C -0.036488 5 C -0.051484 6 C 0.002021 16 C 0.113064 18 C -0.665978 20 Li 0.799093 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.4167 Y= -0.8941 Z= 4.2957 Tot= 6.9708 N-N= 2.225729411603D+02 E-N=-3.926261097112D+02 KE=-2.763973140296D+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 -0.000008644 -0.000062491 0.000022694 2 6 0.000039497 -0.000037942 -0.000046659 3 6 -0.000006731 -0.000046896 -0.000001087 4 6 0.000030635 0.000004329 -0.000121304 5 6 -0.000002125 0.000005314 0.000057827 6 6 0.000058884 0.000050375 0.000045232 7 1 -0.000000964 -0.000004305 0.000004947 8 1 -0.000010866 -0.000003822 -0.000036019 9 1 -0.000006504 -0.000002622 0.000005424 10 1 0.000009704 -0.000002932 -0.000006583 11 1 -0.000004142 -0.000009462 -0.000002884 12 1 -0.000003158 0.000032302 -0.000001598 13 1 -0.000000222 0.000001669 0.000006699 14 1 -0.000017467 -0.000001588 0.000013159 15 1 0.000018500 0.000014485 0.000030218 16 6 -0.000041656 -0.000065756 0.000058741 17 1 -0.000002495 -0.000008983 0.000013852 18 6 -0.000021961 -0.000044911 -0.000008322 19 1 0.000007482 -0.000026691 -0.000003548 20 3 -0.000037764 0.000209926 -0.000030789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209926 RMS 0.000041525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168746 RMS 0.000042458 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00287 0.00383 0.01214 0.01357 0.01818 Eigenvalues --- 0.01999 0.02273 0.03289 0.03985 0.03997 Eigenvalues --- 0.04184 0.04648 0.04865 0.04882 0.05232 Eigenvalues --- 0.05473 0.05576 0.06140 0.07100 0.07273 Eigenvalues --- 0.07404 0.07473 0.07936 0.08115 0.09015 Eigenvalues --- 0.09445 0.10945 0.11478 0.12668 0.15936 Eigenvalues --- 0.15992 0.17023 0.18667 0.21449 0.23139 Eigenvalues --- 0.26288 0.26943 0.28136 0.28256 0.28854 Eigenvalues --- 0.30466 0.32877 0.32934 0.33148 0.33451 Eigenvalues --- 0.33458 0.33527 0.33651 0.33675 0.35963 Eigenvalues --- 0.36091 0.37106 0.37657 0.50251 RFO step: Lambda=-1.59919071D-05 EMin= 2.87113575D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00699561 RMS(Int)= 0.00002352 Iteration 2 RMS(Cart)= 0.00002712 RMS(Int)= 0.00000533 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86057 0.00000 0.00000 -0.00006 -0.00006 2.86051 R2 2.01567 0.00000 0.00000 0.00001 0.00001 2.01568 R3 2.56082 0.00003 0.00000 0.00001 0.00002 2.56083 R4 2.98758 0.00007 0.00000 0.00036 0.00034 2.98792 R5 2.90997 0.00009 0.00000 0.00052 0.00052 2.91049 R6 2.09168 -0.00001 0.00000 -0.00002 -0.00002 2.09166 R7 2.92854 -0.00002 0.00000 -0.00027 -0.00027 2.92827 R8 2.09268 -0.00001 0.00000 -0.00002 -0.00002 2.09267 R9 2.86766 0.00007 0.00000 0.00027 0.00026 2.86793 R10 2.90795 -0.00001 0.00000 0.00006 0.00006 2.90801 R11 2.08255 -0.00003 0.00000 -0.00010 -0.00010 2.08245 R12 2.08137 -0.00002 0.00000 -0.00007 -0.00007 2.08129 R13 2.90972 -0.00005 0.00000 -0.00032 -0.00031 2.90941 R14 2.07923 0.00000 0.00000 0.00000 0.00000 2.07922 R15 2.08267 0.00000 0.00000 -0.00001 -0.00001 2.08266 R16 2.07883 -0.00002 0.00000 -0.00005 -0.00005 2.07878 R17 2.08792 -0.00003 0.00000 -0.00010 -0.00010 2.08782 R18 2.04139 -0.00001 0.00000 -0.00002 -0.00002 2.04137 R19 2.73969 0.00007 0.00000 0.00018 0.00019 2.73988 R20 2.02387 -0.00002 0.00000 -0.00007 -0.00007 2.02380 R21 3.88070 -0.00005 0.00000 -0.00059 -0.00059 3.88010 A1 2.11278 0.00000 0.00000 -0.00020 -0.00019 2.11259 A2 1.92651 -0.00001 0.00000 0.00024 0.00022 1.92674 A3 2.24191 0.00001 0.00000 -0.00018 -0.00018 2.24173 A4 1.81009 0.00002 0.00000 0.00057 0.00056 1.81064 A5 1.98299 0.00003 0.00000 0.00033 0.00034 1.98333 A6 1.93219 -0.00004 0.00000 -0.00090 -0.00090 1.93129 A7 1.86193 -0.00005 0.00000 0.00065 0.00064 1.86257 A8 1.94942 0.00002 0.00000 -0.00034 -0.00033 1.94909 A9 1.92378 0.00002 0.00000 -0.00021 -0.00021 1.92357 A10 1.85658 -0.00001 0.00000 0.00050 0.00050 1.85708 A11 1.93583 0.00003 0.00000 0.00011 0.00011 1.93594 A12 1.81827 0.00001 0.00000 0.00099 0.00098 1.81925 A13 1.88754 -0.00005 0.00000 -0.00105 -0.00105 1.88649 A14 1.99794 0.00001 0.00000 -0.00034 -0.00033 1.99761 A15 1.96418 0.00001 0.00000 -0.00008 -0.00008 1.96410 A16 1.85608 0.00003 0.00000 0.00128 0.00126 1.85734 A17 1.92812 -0.00001 0.00000 -0.00050 -0.00050 1.92762 A18 1.94427 0.00000 0.00000 0.00011 0.00012 1.94439 A19 1.93150 -0.00004 0.00000 -0.00071 -0.00071 1.93079 A20 1.94215 0.00001 0.00000 0.00003 0.00004 1.94218 A21 1.86296 0.00001 0.00000 -0.00024 -0.00025 1.86271 A22 1.87884 0.00005 0.00000 0.00035 0.00034 1.87918 A23 1.93083 -0.00003 0.00000 -0.00009 -0.00008 1.93075 A24 1.92901 -0.00001 0.00000 -0.00015 -0.00014 1.92887 A25 1.93501 -0.00001 0.00000 0.00016 0.00017 1.93517 A26 1.92971 -0.00002 0.00000 -0.00022 -0.00022 1.92949 A27 1.86117 0.00001 0.00000 -0.00007 -0.00007 1.86110 A28 1.87098 -0.00001 0.00000 0.00050 0.00050 1.87148 A29 1.94780 0.00000 0.00000 -0.00013 -0.00012 1.94768 A30 1.91530 0.00001 0.00000 0.00001 0.00000 1.91530 A31 1.94901 0.00001 0.00000 0.00001 0.00001 1.94902 A32 1.91585 -0.00001 0.00000 -0.00031 -0.00031 1.91554 A33 1.86521 0.00000 0.00000 -0.00010 -0.00010 1.86512 A34 2.18814 -0.00002 0.00000 -0.00029 -0.00029 2.18786 A35 1.96506 0.00004 0.00000 0.00063 0.00062 1.96568 A36 2.12957 -0.00002 0.00000 -0.00025 -0.00025 2.12932 A37 1.85881 -0.00004 0.00000 0.00067 0.00065 1.85946 A38 2.06037 0.00000 0.00000 -0.00019 -0.00018 2.06019 A39 1.76382 0.00009 0.00000 0.00054 0.00054 1.76436 A40 2.10393 0.00003 0.00000 -0.00008 -0.00007 2.10386 A41 1.63704 0.00008 0.00000 0.00109 0.00109 1.63813 A42 1.96638 -0.00014 0.00000 -0.00177 -0.00177 1.96461 D1 2.99940 0.00000 0.00000 0.00381 0.00380 3.00320 D2 0.98506 0.00003 0.00000 0.00254 0.00255 0.98761 D3 -1.19058 0.00001 0.00000 0.00328 0.00328 -1.18730 D4 -0.08003 0.00003 0.00000 0.00606 0.00606 -0.07397 D5 -2.09436 0.00006 0.00000 0.00480 0.00481 -2.08956 D6 2.01318 0.00004 0.00000 0.00554 0.00554 2.01872 D7 3.06603 -0.00005 0.00000 -0.00341 -0.00341 3.06262 D8 -0.10618 0.00000 0.00000 0.00001 0.00001 -0.10617 D9 -0.00755 -0.00001 0.00000 -0.00094 -0.00094 -0.00849 D10 3.10343 0.00004 0.00000 0.00248 0.00248 3.10591 D11 -1.89670 -0.00006 0.00000 -0.00974 -0.00975 -1.90644 D12 2.33788 -0.00001 0.00000 -0.00884 -0.00884 2.32904 D13 0.22047 -0.00005 0.00000 -0.00939 -0.00939 0.21108 D14 0.20185 -0.00004 0.00000 -0.00880 -0.00880 0.19305 D15 -1.84675 0.00001 0.00000 -0.00789 -0.00789 -1.85464 D16 2.31902 -0.00003 0.00000 -0.00845 -0.00844 2.31057 D17 2.30505 -0.00003 0.00000 -0.00884 -0.00884 2.29621 D18 0.25644 0.00002 0.00000 -0.00793 -0.00793 0.24851 D19 -1.86097 -0.00002 0.00000 -0.00849 -0.00849 -1.86946 D20 1.59759 0.00005 0.00000 0.01021 0.01020 1.60780 D21 -2.58879 0.00002 0.00000 0.00984 0.00983 -2.57895 D22 -0.52132 0.00002 0.00000 0.00929 0.00928 -0.51204 D23 -0.38588 0.00004 0.00000 0.00896 0.00897 -0.37691 D24 1.71092 0.00001 0.00000 0.00860 0.00860 1.71952 D25 -2.50479 0.00002 0.00000 0.00804 0.00805 -2.49675 D26 -2.50544 0.00004 0.00000 0.00910 0.00910 -2.49634 D27 -0.40863 0.00001 0.00000 0.00873 0.00873 -0.39990 D28 1.65884 0.00001 0.00000 0.00817 0.00818 1.66701 D29 0.05923 0.00001 0.00000 0.00525 0.00525 0.06448 D30 -2.05747 0.00000 0.00000 0.00488 0.00488 -2.05259 D31 2.16836 0.00001 0.00000 0.00511 0.00511 2.17347 D32 2.13967 0.00002 0.00000 0.00510 0.00510 2.14477 D33 0.02296 0.00001 0.00000 0.00473 0.00473 0.02770 D34 -2.03439 0.00002 0.00000 0.00496 0.00496 -2.02942 D35 -1.93869 -0.00001 0.00000 0.00390 0.00391 -1.93478 D36 2.22779 -0.00001 0.00000 0.00353 0.00354 2.23133 D37 0.17044 0.00000 0.00000 0.00376 0.00377 0.17421 D38 -0.28319 0.00006 0.00000 0.00968 0.00968 -0.27351 D39 -2.71495 0.00006 0.00000 0.00922 0.00922 -2.70573 D40 1.41621 0.00017 0.00000 0.01117 0.01117 1.42738 D41 1.73706 0.00006 0.00000 0.01074 0.01073 1.74779 D42 -0.69470 0.00006 0.00000 0.01028 0.01028 -0.68443 D43 -2.84673 0.00017 0.00000 0.01223 0.01222 -2.83450 D44 -2.38163 0.00001 0.00000 0.00897 0.00897 -2.37266 D45 1.46979 0.00000 0.00000 0.00851 0.00852 1.47830 D46 -0.68224 0.00011 0.00000 0.01046 0.01046 -0.67177 D47 0.42666 -0.00004 0.00000 -0.00573 -0.00573 0.42093 D48 2.56588 -0.00002 0.00000 -0.00546 -0.00546 2.56042 D49 -1.65308 -0.00002 0.00000 -0.00565 -0.00565 -1.65873 D50 -1.66795 -0.00002 0.00000 -0.00550 -0.00550 -1.67346 D51 0.47126 -0.00001 0.00000 -0.00523 -0.00523 0.46603 D52 2.53549 0.00000 0.00000 -0.00543 -0.00542 2.53007 D53 2.54693 -0.00001 0.00000 -0.00475 -0.00476 2.54217 D54 -1.59704 0.00000 0.00000 -0.00449 -0.00449 -1.60153 D55 0.46719 0.00001 0.00000 -0.00468 -0.00468 0.46251 D56 -0.29986 0.00002 0.00000 0.00020 0.00020 -0.29966 D57 -2.43833 0.00001 0.00000 0.00002 0.00002 -2.43831 D58 1.77952 0.00001 0.00000 0.00033 0.00033 1.77985 D59 1.81423 0.00001 0.00000 0.00042 0.00042 1.81465 D60 -0.32424 0.00000 0.00000 0.00023 0.00023 -0.32401 D61 -2.38957 0.00001 0.00000 0.00054 0.00054 -2.38903 D62 -2.40855 0.00000 0.00000 0.00029 0.00030 -2.40825 D63 1.73617 0.00000 0.00000 0.00011 0.00011 1.73628 D64 -0.32917 0.00000 0.00000 0.00042 0.00042 -0.32875 D65 0.25443 -0.00004 0.00000 -0.00645 -0.00646 0.24797 D66 2.66472 -0.00005 0.00000 -0.00603 -0.00603 2.65869 D67 -1.53835 -0.00015 0.00000 -0.00746 -0.00746 -1.54581 D68 -2.91661 0.00001 0.00000 -0.00316 -0.00316 -2.91977 D69 -0.50631 0.00000 0.00000 -0.00274 -0.00274 -0.50905 D70 1.57380 -0.00010 0.00000 -0.00417 -0.00417 1.56963 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.035934 0.001800 NO RMS Displacement 0.006995 0.001200 NO Predicted change in Energy=-8.040035D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.939755 -1.269040 -0.442906 2 6 0 0.154312 -0.880729 0.528466 3 6 0 -0.004303 0.686413 0.665955 4 6 0 1.575352 -1.136872 -0.007399 5 6 0 1.214912 1.314576 -0.055230 6 6 0 2.025805 0.168326 -0.686818 7 1 0 -1.004190 -2.260422 -0.831173 8 1 0 2.256398 -1.399918 0.818041 9 1 0 1.831761 1.887074 0.653539 10 1 0 0.013821 -1.392611 1.499741 11 1 0 0.028235 0.995419 1.728862 12 1 0 1.592347 -1.981703 -0.713796 13 1 0 0.881968 2.025117 -0.829114 14 1 0 3.108626 0.328676 -0.577812 15 1 0 1.817017 0.116217 -1.770483 16 6 0 -1.695093 -0.189435 -0.759624 17 1 0 -2.496392 -0.177961 -1.483997 18 6 0 -1.342017 0.984729 0.014217 19 1 0 -1.500560 1.966439 -0.383331 20 3 0 -2.635635 0.535924 1.544253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513715 0.000000 3 C 2.434839 1.581138 0.000000 4 C 2.555954 1.540167 2.504612 0.000000 5 C 3.386437 2.506978 1.549574 2.478266 0.000000 6 C 3.304552 2.465749 2.493942 1.538851 1.539591 7 H 1.066649 2.257055 3.453259 2.931724 4.278681 8 H 3.438388 2.184531 3.080044 1.101984 3.035749 9 H 4.341031 3.238860 2.193826 3.105936 1.100278 10 H 2.167592 1.106858 2.240059 2.185235 3.345058 11 H 3.283498 2.230870 1.107391 3.155129 2.166344 12 H 2.644393 2.196202 3.401741 1.101374 3.382546 13 H 3.784086 3.288837 2.193818 3.339786 1.102096 14 H 4.354341 3.378533 3.371240 2.196391 2.198009 15 H 3.358749 3.007267 3.094925 2.176488 2.177312 16 C 1.355135 2.357406 2.378688 3.487017 3.350574 17 H 2.167359 3.401489 3.402932 4.436097 4.247685 18 C 2.334578 2.446097 1.517642 3.607313 2.579052 19 H 3.284262 3.417066 2.231200 4.385556 2.811826 20 Li 3.175327 3.289762 2.778122 4.789393 4.241622 6 7 8 9 10 6 C 0.000000 7 H 3.885939 0.000000 8 H 2.185673 3.753905 0.000000 9 H 2.188220 5.239152 3.318388 0.000000 10 H 3.356433 2.687490 2.343911 3.844125 0.000000 11 H 3.241895 4.268510 3.395872 2.281244 2.399040 12 H 2.193453 2.614090 1.768039 4.110275 2.781819 13 H 2.185471 4.682247 4.041416 1.766189 4.225885 14 H 1.100043 4.866505 2.379650 2.361190 4.105712 15 H 1.104825 3.806563 3.031861 3.002006 4.027709 16 C 3.738767 2.184365 4.423638 4.329852 3.077783 17 H 4.604963 2.643764 5.420477 5.250366 4.084022 18 C 3.535561 3.370433 4.391044 3.360926 3.113973 19 H 3.969958 4.279404 5.185594 3.490811 4.137937 20 Li 5.180910 4.015447 5.311012 4.751484 3.277323 11 12 13 14 15 11 H 0.000000 12 H 4.156475 0.000000 13 H 2.886587 4.070938 0.000000 14 H 3.905650 2.766847 2.810528 0.000000 15 H 4.027177 2.359731 2.324734 1.770835 0.000000 16 C 3.250585 3.744541 3.398575 4.834998 3.667448 17 H 4.251239 4.534808 4.086043 5.700358 4.332911 18 C 2.194929 4.235589 2.596098 4.537525 3.730813 19 H 2.782347 5.026242 2.424584 4.895374 4.043987 20 Li 2.709505 5.414154 4.497121 6.127205 5.566843 16 17 18 19 20 16 C 0.000000 17 H 1.080245 0.000000 18 C 1.449881 2.220152 0.000000 19 H 2.197096 2.607988 1.070950 0.000000 20 Li 2.592029 3.114373 2.053262 2.655249 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 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 0.905558 1.377203 -0.289703 2 6 0 -0.076693 0.774950 0.692033 3 6 0 0.174532 -0.781160 0.567918 4 6 0 -1.550923 1.016960 0.317609 5 6 0 -1.069457 -1.369816 -0.144231 6 6 0 -1.991391 -0.195767 -0.521046 7 1 0 0.883892 2.418286 -0.520822 8 1 0 -2.169020 1.106152 1.225556 9 1 0 -1.590676 -2.082622 0.512160 10 1 0 0.122407 1.140670 1.717579 11 1 0 0.252199 -1.250186 1.568066 12 1 0 -1.674123 1.956772 -0.243282 13 1 0 -0.769856 -1.930795 -1.044319 14 1 0 -3.050547 -0.440900 -0.353139 15 1 0 -1.882246 0.034541 -1.596073 16 6 0 1.684902 0.409964 -0.831426 17 1 0 2.418510 0.561253 -1.609796 18 6 0 1.463030 -0.888963 -0.226681 19 1 0 1.636499 -1.786113 -0.785218 20 3 0 2.861869 -0.595765 1.247486 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1227128 1.6855172 1.3929986 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 222.5365289784 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\further work\oct-li prod pm6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001084 0.000012 0.000634 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903873. 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) = 0.301768553303E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 1.0011 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 0.000122105 0.000170665 -0.000132618 2 6 -0.000094510 0.000062947 0.000000319 3 6 0.000113486 -0.000092557 -0.000222167 4 6 -0.000025965 0.000089374 0.000033680 5 6 -0.000000603 0.000028722 0.000001489 6 6 -0.000053637 -0.000027240 -0.000008225 7 1 -0.000055143 -0.000034200 0.000059636 8 1 0.000008650 -0.000049782 0.000004551 9 1 0.000020410 -0.000010780 0.000009061 10 1 0.000046427 0.000036745 0.000035243 11 1 -0.000050643 -0.000087084 0.000047357 12 1 -0.000042546 0.000043022 -0.000025362 13 1 0.000011731 0.000033594 -0.000004679 14 1 0.000000924 -0.000001038 0.000021948 15 1 0.000025864 -0.000004514 -0.000011697 16 6 0.000255230 0.000016223 -0.000086143 17 1 -0.000077035 -0.000027850 0.000078730 18 6 -0.000156486 -0.000307760 0.000283045 19 1 0.000002115 -0.000021967 -0.000049076 20 3 -0.000050371 0.000183481 -0.000035093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307760 RMS 0.000093096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153339 RMS 0.000041429 Search for a local minimum. Step number 2 out of a maximum of 120 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 1 2 DE= -1.14D-05 DEPred=-8.04D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 5.58D-02 DXNew= 5.0454D-01 1.6749D-01 Trust test= 1.42D+00 RLast= 5.58D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00192 0.00287 0.01067 0.01401 0.01895 Eigenvalues --- 0.02053 0.02288 0.03297 0.03984 0.04023 Eigenvalues --- 0.04379 0.04667 0.04863 0.05018 0.05308 Eigenvalues --- 0.05471 0.05570 0.06201 0.07086 0.07292 Eigenvalues --- 0.07408 0.07481 0.07864 0.07978 0.09029 Eigenvalues --- 0.09445 0.11009 0.11470 0.12652 0.15932 Eigenvalues --- 0.15994 0.17034 0.18854 0.21414 0.23475 Eigenvalues --- 0.26602 0.26937 0.28155 0.28393 0.28822 Eigenvalues --- 0.30522 0.32883 0.32936 0.33159 0.33451 Eigenvalues --- 0.33490 0.33524 0.33653 0.33678 0.35964 Eigenvalues --- 0.36509 0.37111 0.37659 0.50569 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.13257518D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.76094 -0.76094 Iteration 1 RMS(Cart)= 0.00908665 RMS(Int)= 0.00004175 Iteration 2 RMS(Cart)= 0.00004681 RMS(Int)= 0.00001077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86051 -0.00009 -0.00005 -0.00054 -0.00059 2.85992 R2 2.01568 0.00001 0.00000 0.00006 0.00007 2.01574 R3 2.56083 -0.00013 0.00001 -0.00050 -0.00047 2.56036 R4 2.98792 -0.00015 0.00026 -0.00111 -0.00089 2.98703 R5 2.91049 -0.00008 0.00040 -0.00045 -0.00006 2.91043 R6 2.09166 0.00001 -0.00001 0.00005 0.00003 2.09169 R7 2.92827 0.00004 -0.00020 0.00010 -0.00010 2.92817 R8 2.09267 0.00002 -0.00001 0.00011 0.00010 2.09276 R9 2.86793 0.00000 0.00020 0.00005 0.00024 2.86817 R10 2.90801 -0.00005 0.00005 -0.00013 -0.00007 2.90793 R11 2.08245 0.00002 -0.00007 0.00013 0.00006 2.08251 R12 2.08129 -0.00002 -0.00005 -0.00007 -0.00013 2.08117 R13 2.90941 -0.00002 -0.00024 -0.00014 -0.00037 2.90904 R14 2.07922 0.00001 0.00000 0.00006 0.00006 2.07928 R15 2.08266 0.00002 -0.00001 0.00012 0.00011 2.08277 R16 2.07878 0.00000 -0.00004 0.00003 -0.00001 2.07877 R17 2.08782 0.00001 -0.00008 0.00006 -0.00002 2.08780 R18 2.04137 0.00000 -0.00002 0.00003 0.00001 2.04138 R19 2.73988 -0.00007 0.00014 -0.00039 -0.00024 2.73964 R20 2.02380 0.00000 -0.00005 0.00001 -0.00004 2.02376 R21 3.88010 -0.00003 -0.00045 -0.00062 -0.00107 3.87903 A1 2.11259 0.00000 -0.00015 0.00011 -0.00003 2.11256 A2 1.92674 0.00000 0.00017 0.00008 0.00023 1.92696 A3 2.24173 0.00000 -0.00014 0.00010 -0.00003 2.24170 A4 1.81064 0.00001 0.00042 0.00030 0.00071 1.81135 A5 1.98333 -0.00004 0.00026 -0.00080 -0.00051 1.98282 A6 1.93129 0.00004 -0.00069 0.00081 0.00012 1.93141 A7 1.86257 0.00001 0.00048 0.00038 0.00084 1.86341 A8 1.94909 -0.00001 -0.00025 -0.00064 -0.00088 1.94821 A9 1.92357 0.00000 -0.00016 -0.00008 -0.00024 1.92334 A10 1.85708 0.00002 0.00038 0.00059 0.00095 1.85803 A11 1.93594 -0.00003 0.00008 -0.00157 -0.00147 1.93447 A12 1.81925 -0.00001 0.00075 0.00026 0.00099 1.82024 A13 1.88649 0.00001 -0.00080 0.00039 -0.00041 1.88609 A14 1.99761 0.00002 -0.00025 0.00085 0.00062 1.99823 A15 1.96410 -0.00001 -0.00006 -0.00058 -0.00064 1.96346 A16 1.85734 0.00003 0.00096 0.00068 0.00160 1.85894 A17 1.92762 -0.00001 -0.00038 0.00032 -0.00005 1.92757 A18 1.94439 -0.00002 0.00009 -0.00096 -0.00085 1.94353 A19 1.93079 0.00001 -0.00054 0.00076 0.00023 1.93102 A20 1.94218 -0.00002 0.00003 -0.00084 -0.00080 1.94138 A21 1.86271 0.00001 -0.00019 0.00005 -0.00015 1.86256 A22 1.87918 -0.00003 0.00026 -0.00035 -0.00012 1.87906 A23 1.93075 0.00001 -0.00006 -0.00011 -0.00017 1.93058 A24 1.92887 0.00002 -0.00011 0.00058 0.00048 1.92935 A25 1.93517 0.00000 0.00013 -0.00044 -0.00030 1.93487 A26 1.92949 0.00001 -0.00017 0.00037 0.00021 1.92970 A27 1.86110 -0.00001 -0.00005 -0.00004 -0.00009 1.86100 A28 1.87148 -0.00002 0.00038 0.00017 0.00054 1.87203 A29 1.94768 0.00000 -0.00009 -0.00043 -0.00052 1.94716 A30 1.91530 0.00001 0.00000 0.00024 0.00024 1.91555 A31 1.94902 0.00001 0.00001 -0.00027 -0.00025 1.94877 A32 1.91554 0.00001 -0.00024 0.00037 0.00014 1.91568 A33 1.86512 -0.00001 -0.00007 -0.00007 -0.00015 1.86497 A34 2.18786 0.00000 -0.00022 -0.00006 -0.00027 2.18759 A35 1.96568 0.00002 0.00047 0.00012 0.00058 1.96626 A36 2.12932 -0.00001 -0.00019 -0.00014 -0.00032 2.12900 A37 1.85946 -0.00004 0.00049 0.00007 0.00053 1.85998 A38 2.06019 0.00001 -0.00014 -0.00038 -0.00050 2.05969 A39 1.76436 0.00012 0.00041 0.00190 0.00231 1.76667 A40 2.10386 -0.00003 -0.00005 -0.00132 -0.00136 2.10251 A41 1.63813 0.00011 0.00083 0.00231 0.00314 1.64127 A42 1.96461 -0.00013 -0.00135 -0.00153 -0.00288 1.96173 D1 3.00320 0.00002 0.00289 0.00562 0.00851 3.01171 D2 0.98761 0.00002 0.00194 0.00537 0.00733 0.99494 D3 -1.18730 0.00002 0.00250 0.00544 0.00794 -1.17936 D4 -0.07397 -0.00002 0.00461 0.00131 0.00592 -0.06804 D5 -2.08956 -0.00002 0.00366 0.00106 0.00474 -2.08481 D6 2.01872 -0.00001 0.00422 0.00113 0.00535 2.02407 D7 3.06262 0.00002 -0.00260 0.00341 0.00081 3.06343 D8 -0.10617 -0.00003 0.00001 0.00036 0.00038 -0.10578 D9 -0.00849 -0.00002 -0.00072 -0.00130 -0.00201 -0.01050 D10 3.10591 -0.00007 0.00189 -0.00434 -0.00244 3.10347 D11 -1.90644 0.00002 -0.00742 -0.00378 -0.01121 -1.91765 D12 2.32904 0.00002 -0.00673 -0.00376 -0.01050 2.31855 D13 0.21108 0.00005 -0.00715 -0.00240 -0.00955 0.20153 D14 0.19305 -0.00002 -0.00669 -0.00437 -0.01106 0.18199 D15 -1.85464 -0.00002 -0.00600 -0.00435 -0.01035 -1.86499 D16 2.31057 0.00001 -0.00643 -0.00299 -0.00940 2.30117 D17 2.29621 -0.00002 -0.00673 -0.00460 -0.01133 2.28488 D18 0.24851 -0.00002 -0.00604 -0.00458 -0.01062 0.23789 D19 -1.86946 0.00001 -0.00646 -0.00322 -0.00967 -1.87913 D20 1.60780 0.00000 0.00776 0.00446 0.01221 1.62000 D21 -2.57895 0.00002 0.00748 0.00596 0.01342 -2.56553 D22 -0.51204 0.00001 0.00706 0.00561 0.01267 -0.49937 D23 -0.37691 0.00000 0.00682 0.00428 0.01111 -0.36581 D24 1.71952 0.00002 0.00654 0.00578 0.01232 1.73184 D25 -2.49675 0.00002 0.00612 0.00543 0.01156 -2.48518 D26 -2.49634 0.00001 0.00692 0.00487 0.01180 -2.48454 D27 -0.39990 0.00003 0.00664 0.00637 0.01301 -0.38689 D28 1.66701 0.00003 0.00622 0.00602 0.01225 1.67927 D29 0.06448 0.00001 0.00399 0.00277 0.00677 0.07124 D30 -2.05259 0.00003 0.00371 0.00360 0.00731 -2.04528 D31 2.17347 0.00002 0.00389 0.00335 0.00723 2.18071 D32 2.14477 0.00000 0.00388 0.00145 0.00534 2.15011 D33 0.02770 0.00001 0.00360 0.00228 0.00589 0.03358 D34 -2.02942 0.00000 0.00378 0.00203 0.00581 -2.02362 D35 -1.93478 0.00000 0.00297 0.00163 0.00463 -1.93016 D36 2.23133 0.00001 0.00269 0.00246 0.00517 2.23651 D37 0.17421 0.00001 0.00287 0.00221 0.00510 0.17930 D38 -0.27351 -0.00006 0.00736 0.00268 0.01005 -0.26346 D39 -2.70573 0.00002 0.00702 0.00507 0.01209 -2.69364 D40 1.42738 0.00009 0.00850 0.00578 0.01429 1.44167 D41 1.74779 -0.00003 0.00817 0.00398 0.01213 1.75992 D42 -0.68443 0.00005 0.00782 0.00636 0.01417 -0.67025 D43 -2.83450 0.00011 0.00930 0.00708 0.01637 -2.81813 D44 -2.37266 -0.00002 0.00683 0.00472 0.01155 -2.36111 D45 1.47830 0.00006 0.00648 0.00711 0.01359 1.49190 D46 -0.67177 0.00013 0.00796 0.00782 0.01579 -0.65598 D47 0.42093 0.00000 -0.00436 -0.00257 -0.00694 0.41399 D48 2.56042 0.00000 -0.00415 -0.00306 -0.00721 2.55321 D49 -1.65873 0.00000 -0.00430 -0.00326 -0.00756 -1.66629 D50 -1.67346 -0.00001 -0.00419 -0.00379 -0.00798 -1.68144 D51 0.46603 -0.00001 -0.00398 -0.00428 -0.00825 0.45778 D52 2.53007 -0.00001 -0.00413 -0.00447 -0.00860 2.52147 D53 2.54217 -0.00001 -0.00362 -0.00380 -0.00743 2.53473 D54 -1.60153 -0.00002 -0.00341 -0.00429 -0.00770 -1.60923 D55 0.46251 -0.00002 -0.00356 -0.00448 -0.00805 0.45446 D56 -0.29966 0.00000 0.00016 -0.00011 0.00006 -0.29960 D57 -2.43831 0.00001 0.00001 0.00048 0.00049 -2.43782 D58 1.77985 0.00001 0.00025 0.00049 0.00074 1.78059 D59 1.81465 -0.00001 0.00032 -0.00073 -0.00041 1.81424 D60 -0.32401 0.00001 0.00018 -0.00015 0.00002 -0.32398 D61 -2.38903 0.00000 0.00041 -0.00013 0.00028 -2.38875 D62 -2.40825 -0.00001 0.00023 -0.00082 -0.00059 -2.40884 D63 1.73628 0.00000 0.00008 -0.00024 -0.00015 1.73613 D64 -0.32875 0.00000 0.00032 -0.00022 0.00010 -0.32865 D65 0.24797 0.00005 -0.00491 -0.00205 -0.00697 0.24101 D66 2.65869 -0.00001 -0.00459 -0.00402 -0.00862 2.65007 D67 -1.54581 -0.00010 -0.00568 -0.00479 -0.01048 -1.55629 D68 -2.91977 0.00001 -0.00241 -0.00498 -0.00738 -2.92715 D69 -0.50905 -0.00005 -0.00208 -0.00695 -0.00903 -0.51809 D70 1.56963 -0.00015 -0.00317 -0.00772 -0.01089 1.55874 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.046683 0.001800 NO RMS Displacement 0.009087 0.001200 NO Predicted change in Energy=-6.753954D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.941744 -1.274663 -0.436414 2 6 0 0.156299 -0.881686 0.528087 3 6 0 -0.005285 0.684755 0.664707 4 6 0 1.574745 -1.136268 -0.015252 5 6 0 1.216412 1.316030 -0.049410 6 6 0 2.027828 0.172804 -0.685318 7 1 0 -1.009897 -2.268884 -0.816801 8 1 0 2.257907 -1.409366 0.805201 9 1 0 1.832002 1.883335 0.664657 10 1 0 0.022483 -1.391962 1.501167 11 1 0 0.021906 0.992306 1.728240 12 1 0 1.586210 -1.974603 -0.729350 13 1 0 0.886715 2.031873 -0.819871 14 1 0 3.110437 0.331448 -0.571849 15 1 0 1.822646 0.127542 -1.769970 16 6 0 -1.697498 -0.196668 -0.756529 17 1 0 -2.502078 -0.189448 -1.477319 18 6 0 -1.340898 0.982337 0.008045 19 1 0 -1.494007 1.960706 -0.399675 20 3 0 -2.641575 0.560627 1.539042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513403 0.000000 3 C 2.434900 1.580668 0.000000 4 C 2.555239 1.540136 2.504988 0.000000 5 C 3.393979 2.507448 1.549521 2.478575 0.000000 6 C 3.312925 2.467169 2.493635 1.538812 1.539397 7 H 1.066684 2.256780 3.453707 2.933543 4.289166 8 H 3.434751 2.184489 3.086603 1.102014 3.040206 9 H 4.344994 3.236043 2.193677 3.105875 1.100309 10 H 2.167421 1.106876 2.239015 2.185046 3.341104 11 H 3.279252 2.229411 1.107442 3.159414 2.166029 12 H 2.639371 2.195510 3.398300 1.101306 3.380434 13 H 3.797826 3.292313 2.194166 3.340346 1.102153 14 H 4.360974 3.377644 3.370700 2.195982 2.197652 15 H 3.374375 3.012693 3.095073 2.176627 2.177235 16 C 1.354885 2.357128 2.379160 3.484238 3.358443 17 H 2.166984 3.401149 3.403892 4.433350 4.258233 18 C 2.334720 2.446758 1.517768 3.604164 2.579628 19 H 3.282370 3.415178 2.230976 4.376787 2.807963 20 Li 3.187498 3.306115 2.780269 4.803399 4.240033 6 7 8 9 10 6 C 0.000000 7 H 3.899603 0.000000 8 H 2.185828 3.748093 0.000000 9 H 2.187853 5.245192 3.323105 0.000000 10 H 3.354195 2.684730 2.341323 3.834278 0.000000 11 H 3.243543 4.263474 3.408772 2.280699 2.395057 12 H 2.192789 2.614196 1.767913 4.109423 2.785664 13 H 2.185494 4.700390 4.045139 1.766198 4.225727 14 H 1.100038 4.878409 2.377710 2.360444 4.099146 15 H 1.104816 3.830756 3.030353 3.001717 4.031107 16 C 3.744281 2.184149 4.422088 4.336307 3.079652 17 H 4.612867 2.643283 5.418076 5.260108 4.085441 18 C 3.533329 3.370515 4.393984 3.363068 3.118576 19 H 3.959988 4.277591 5.185167 3.493011 4.141657 20 Li 5.186667 4.027220 5.331446 4.746262 3.303217 11 12 13 14 15 11 H 0.000000 12 H 4.158046 0.000000 13 H 2.884695 4.068088 0.000000 14 H 3.907193 2.768744 2.810321 0.000000 15 H 4.028394 2.357500 2.324895 1.770728 0.000000 16 C 3.247166 3.734238 3.413000 4.840377 3.677444 17 H 4.247664 4.523310 4.104926 5.708899 4.346190 18 C 2.194631 4.225543 2.597927 4.535891 3.728274 19 H 2.786362 5.008301 2.418566 4.887231 4.029688 20 Li 2.704862 5.426525 4.491978 6.131397 5.573724 16 17 18 19 20 16 C 0.000000 17 H 1.080250 0.000000 18 C 1.449756 2.219849 0.000000 19 H 2.196136 2.607812 1.070926 0.000000 20 Li 2.595077 3.111352 2.052694 2.652501 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 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 0.909744 1.380966 -0.279752 2 6 0 -0.077708 0.774403 0.693597 3 6 0 0.174036 -0.780810 0.565349 4 6 0 -1.549583 1.019150 0.311890 5 6 0 -1.072533 -1.370488 -0.141304 6 6 0 -1.993473 -0.196653 -0.520411 7 1 0 0.893877 2.424364 -0.500851 8 1 0 -2.170580 1.117974 1.216895 9 1 0 -1.593342 -2.079463 0.519598 10 1 0 0.115560 1.135463 1.721925 11 1 0 0.256326 -1.250296 1.564969 12 1 0 -1.666246 1.955418 -0.256147 13 1 0 -0.776449 -1.936056 -1.039752 14 1 0 -3.052471 -0.439541 -0.348327 15 1 0 -1.887339 0.028840 -1.596751 16 6 0 1.687668 0.415804 -0.826569 17 1 0 2.424848 0.571423 -1.600706 18 6 0 1.459792 -0.887575 -0.234060 19 1 0 1.625439 -1.779329 -0.803462 20 3 0 2.867573 -0.625858 1.236726 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1210080 1.6850734 1.3891964 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 222.5063319631 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\further work\oct-li prod pm6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001466 -0.000055 0.000722 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903873. 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) = 0.301684855797E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0011 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 0.000037409 0.000019473 -0.000117130 2 6 -0.000069643 0.000004484 0.000069370 3 6 0.000186436 0.000130669 -0.000237687 4 6 0.000084401 0.000020519 0.000100302 5 6 -0.000086805 0.000033455 -0.000017751 6 6 -0.000067235 -0.000050975 -0.000042562 7 1 -0.000015429 -0.000033195 0.000003810 8 1 0.000010180 -0.000024679 -0.000016349 9 1 0.000017239 0.000002427 0.000015394 10 1 0.000018211 0.000011122 0.000037824 11 1 -0.000033396 -0.000016349 0.000078442 12 1 -0.000006001 -0.000045697 -0.000064773 13 1 0.000006256 -0.000005617 0.000028744 14 1 0.000035020 0.000013622 0.000005281 15 1 0.000013561 -0.000012841 -0.000006316 16 6 0.000122638 -0.000032242 -0.000216302 17 1 -0.000056436 -0.000009630 0.000018119 18 6 -0.000164439 -0.000228930 0.000489269 19 1 -0.000002379 0.000076614 -0.000062303 20 3 -0.000029586 0.000147769 -0.000065381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489269 RMS 0.000101028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136974 RMS 0.000038380 Search for a local minimum. Step number 3 out of a maximum of 120 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 1 2 3 DE= -8.37D-06 DEPred=-6.75D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 7.52D-02 DXNew= 5.0454D-01 2.2556D-01 Trust test= 1.24D+00 RLast= 7.52D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00162 0.00286 0.01008 0.01401 0.01897 Eigenvalues --- 0.02056 0.02286 0.03308 0.03991 0.04030 Eigenvalues --- 0.04388 0.04659 0.04862 0.05059 0.05349 Eigenvalues --- 0.05473 0.05565 0.06215 0.07076 0.07306 Eigenvalues --- 0.07406 0.07480 0.07717 0.07957 0.09076 Eigenvalues --- 0.09450 0.10998 0.11458 0.12673 0.15937 Eigenvalues --- 0.15995 0.17059 0.18930 0.21440 0.23490 Eigenvalues --- 0.26626 0.26999 0.28171 0.28470 0.28829 Eigenvalues --- 0.30549 0.32908 0.32948 0.33162 0.33456 Eigenvalues --- 0.33490 0.33596 0.33654 0.33717 0.35973 Eigenvalues --- 0.36811 0.37293 0.37669 0.50596 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-6.43536662D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34059 -0.36591 0.02532 Iteration 1 RMS(Cart)= 0.00359348 RMS(Int)= 0.00000932 Iteration 2 RMS(Cart)= 0.00000942 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85992 0.00006 -0.00020 0.00030 0.00010 2.86002 R2 2.01574 0.00003 0.00002 0.00010 0.00012 2.01586 R3 2.56036 0.00001 -0.00016 0.00011 -0.00005 2.56031 R4 2.98703 0.00004 -0.00031 0.00039 0.00007 2.98710 R5 2.91043 0.00005 -0.00003 0.00041 0.00037 2.91080 R6 2.09169 0.00003 0.00001 0.00009 0.00010 2.09180 R7 2.92817 -0.00004 -0.00003 -0.00029 -0.00032 2.92785 R8 2.09276 0.00007 0.00003 0.00025 0.00029 2.09305 R9 2.86817 0.00003 0.00007 0.00017 0.00024 2.86841 R10 2.90793 0.00000 -0.00003 0.00006 0.00004 2.90797 R11 2.08251 0.00000 0.00002 -0.00004 -0.00002 2.08249 R12 2.08117 0.00008 -0.00004 0.00029 0.00025 2.08142 R13 2.90904 0.00006 -0.00012 0.00025 0.00014 2.90918 R14 2.07928 0.00002 0.00002 0.00007 0.00009 2.07937 R15 2.08277 -0.00003 0.00004 -0.00012 -0.00008 2.08269 R16 2.07877 0.00004 0.00000 0.00013 0.00013 2.07890 R17 2.08780 0.00000 0.00000 -0.00001 -0.00002 2.08778 R18 2.04138 0.00003 0.00000 0.00010 0.00010 2.04148 R19 2.73964 0.00013 -0.00009 0.00056 0.00048 2.74012 R20 2.02376 0.00009 -0.00001 0.00031 0.00030 2.02406 R21 3.87903 -0.00006 -0.00035 -0.00101 -0.00136 3.87767 A1 2.11256 0.00000 -0.00001 0.00004 0.00003 2.11259 A2 1.92696 -0.00001 0.00007 -0.00005 0.00002 1.92698 A3 2.24170 0.00001 0.00000 0.00003 0.00003 2.24173 A4 1.81135 0.00001 0.00023 -0.00002 0.00021 1.81156 A5 1.98282 -0.00005 -0.00018 -0.00030 -0.00048 1.98234 A6 1.93141 0.00004 0.00006 0.00030 0.00037 1.93178 A7 1.86341 0.00002 0.00027 0.00005 0.00031 1.86372 A8 1.94821 -0.00001 -0.00029 -0.00007 -0.00036 1.94785 A9 1.92334 -0.00001 -0.00008 0.00002 -0.00006 1.92328 A10 1.85803 -0.00001 0.00031 -0.00002 0.00029 1.85832 A11 1.93447 -0.00001 -0.00050 -0.00011 -0.00061 1.93386 A12 1.82024 0.00000 0.00031 0.00005 0.00036 1.82060 A13 1.88609 0.00003 -0.00011 0.00022 0.00011 1.88620 A14 1.99823 0.00001 0.00022 0.00004 0.00026 1.99849 A15 1.96346 -0.00002 -0.00021 -0.00019 -0.00041 1.96305 A16 1.85894 -0.00004 0.00051 -0.00026 0.00025 1.85918 A17 1.92757 0.00002 0.00000 0.00042 0.00042 1.92799 A18 1.94353 0.00001 -0.00029 -0.00007 -0.00036 1.94318 A19 1.93102 0.00002 0.00010 0.00023 0.00033 1.93135 A20 1.94138 0.00000 -0.00027 -0.00027 -0.00054 1.94084 A21 1.86256 -0.00001 -0.00004 -0.00005 -0.00010 1.86247 A22 1.87906 0.00000 -0.00005 0.00002 -0.00003 1.87903 A23 1.93058 0.00001 -0.00006 -0.00008 -0.00014 1.93044 A24 1.92935 -0.00001 0.00017 -0.00002 0.00015 1.92950 A25 1.93487 -0.00001 -0.00011 -0.00010 -0.00020 1.93467 A26 1.92970 0.00001 0.00008 0.00019 0.00027 1.92997 A27 1.86100 0.00000 -0.00003 -0.00001 -0.00005 1.86096 A28 1.87203 0.00002 0.00017 0.00014 0.00031 1.87234 A29 1.94716 -0.00001 -0.00017 -0.00001 -0.00018 1.94698 A30 1.91555 0.00000 0.00008 -0.00004 0.00004 1.91559 A31 1.94877 -0.00001 -0.00009 -0.00016 -0.00025 1.94852 A32 1.91568 0.00000 0.00005 0.00016 0.00021 1.91589 A33 1.86497 0.00000 -0.00005 -0.00009 -0.00014 1.86483 A34 2.18759 0.00000 -0.00009 -0.00003 -0.00012 2.18747 A35 1.96626 0.00000 0.00018 0.00011 0.00029 1.96656 A36 2.12900 -0.00001 -0.00010 -0.00008 -0.00018 2.12882 A37 1.85998 -0.00003 0.00016 -0.00015 0.00001 1.85999 A38 2.05969 -0.00002 -0.00017 -0.00071 -0.00087 2.05882 A39 1.76667 0.00014 0.00077 0.00179 0.00256 1.76923 A40 2.10251 -0.00003 -0.00046 -0.00083 -0.00129 2.10121 A41 1.64127 0.00010 0.00104 0.00177 0.00281 1.64407 A42 1.96173 -0.00011 -0.00094 -0.00091 -0.00185 1.95988 D1 3.01171 -0.00001 0.00280 -0.00005 0.00275 3.01446 D2 0.99494 -0.00001 0.00243 0.00005 0.00248 0.99742 D3 -1.17936 0.00000 0.00262 0.00001 0.00263 -1.17673 D4 -0.06804 -0.00001 0.00186 -0.00040 0.00146 -0.06658 D5 -2.08481 -0.00002 0.00149 -0.00031 0.00119 -2.08362 D6 2.02407 0.00000 0.00168 -0.00034 0.00134 2.02541 D7 3.06343 -0.00001 0.00036 0.00023 0.00060 3.06403 D8 -0.10578 -0.00004 0.00013 0.00031 0.00044 -0.10534 D9 -0.01050 -0.00001 -0.00066 -0.00015 -0.00082 -0.01132 D10 3.10347 -0.00004 -0.00090 -0.00008 -0.00097 3.10250 D11 -1.91765 0.00006 -0.00357 0.00031 -0.00327 -1.92092 D12 2.31855 0.00003 -0.00335 0.00011 -0.00324 2.31530 D13 0.20153 0.00006 -0.00301 0.00036 -0.00265 0.19888 D14 0.18199 0.00001 -0.00354 -0.00002 -0.00357 0.17843 D15 -1.86499 -0.00001 -0.00332 -0.00022 -0.00354 -1.86854 D16 2.30117 0.00002 -0.00299 0.00003 -0.00295 2.29822 D17 2.28488 0.00001 -0.00364 -0.00001 -0.00364 2.28123 D18 0.23789 -0.00002 -0.00342 -0.00020 -0.00362 0.23427 D19 -1.87913 0.00001 -0.00308 0.00005 -0.00303 -1.88216 D20 1.62000 -0.00002 0.00390 -0.00019 0.00371 1.62371 D21 -2.56553 0.00000 0.00432 0.00017 0.00449 -2.56104 D22 -0.49937 0.00000 0.00408 0.00034 0.00442 -0.49495 D23 -0.36581 -0.00001 0.00356 -0.00004 0.00352 -0.36229 D24 1.73184 0.00000 0.00398 0.00032 0.00430 1.73614 D25 -2.48518 0.00001 0.00373 0.00049 0.00423 -2.48095 D26 -2.48454 0.00000 0.00379 0.00000 0.00379 -2.48075 D27 -0.38689 0.00001 0.00421 0.00036 0.00457 -0.38232 D28 1.67927 0.00002 0.00397 0.00053 0.00450 1.68377 D29 0.07124 0.00000 0.00217 0.00011 0.00228 0.07353 D30 -2.04528 0.00000 0.00237 0.00027 0.00263 -2.04264 D31 2.18071 0.00001 0.00233 0.00035 0.00268 2.18339 D32 2.15011 0.00000 0.00169 0.00009 0.00178 2.15189 D33 0.03358 0.00000 0.00188 0.00025 0.00213 0.03572 D34 -2.02362 0.00001 0.00185 0.00033 0.00218 -2.02144 D35 -1.93016 -0.00001 0.00148 0.00004 0.00152 -1.92864 D36 2.23651 0.00000 0.00167 0.00019 0.00187 2.23838 D37 0.17930 0.00000 0.00164 0.00028 0.00192 0.18122 D38 -0.26346 -0.00008 0.00318 -0.00017 0.00301 -0.26046 D39 -2.69364 0.00002 0.00388 0.00206 0.00595 -2.68769 D40 1.44167 0.00006 0.00458 0.00227 0.00686 1.44852 D41 1.75992 -0.00008 0.00386 -0.00014 0.00371 1.76363 D42 -0.67025 0.00002 0.00457 0.00209 0.00665 -0.66360 D43 -2.81813 0.00006 0.00527 0.00230 0.00756 -2.81057 D44 -2.36111 -0.00006 0.00371 0.00003 0.00373 -2.35738 D45 1.49190 0.00004 0.00441 0.00226 0.00667 1.49857 D46 -0.65598 0.00008 0.00511 0.00247 0.00758 -0.64840 D47 0.41399 0.00001 -0.00222 0.00012 -0.00210 0.41189 D48 2.55321 0.00000 -0.00232 0.00001 -0.00231 2.55090 D49 -1.66629 0.00000 -0.00243 -0.00013 -0.00256 -1.66885 D50 -1.68144 0.00000 -0.00258 -0.00036 -0.00294 -1.68438 D51 0.45778 -0.00001 -0.00268 -0.00047 -0.00315 0.45463 D52 2.52147 -0.00002 -0.00279 -0.00061 -0.00340 2.51807 D53 2.53473 0.00000 -0.00241 -0.00028 -0.00269 2.53204 D54 -1.60923 -0.00001 -0.00251 -0.00039 -0.00290 -1.61213 D55 0.45446 -0.00002 -0.00262 -0.00053 -0.00315 0.45131 D56 -0.29960 -0.00002 0.00001 -0.00021 -0.00020 -0.29979 D57 -2.43782 -0.00001 0.00017 -0.00020 -0.00003 -2.43785 D58 1.78059 -0.00001 0.00025 -0.00009 0.00016 1.78075 D59 1.81424 -0.00001 -0.00015 -0.00035 -0.00050 1.81374 D60 -0.32398 0.00000 0.00000 -0.00034 -0.00034 -0.32432 D61 -2.38875 0.00000 0.00008 -0.00023 -0.00015 -2.38890 D62 -2.40884 -0.00001 -0.00021 -0.00031 -0.00052 -2.40936 D63 1.73613 0.00000 -0.00005 -0.00030 -0.00035 1.73577 D64 -0.32865 0.00000 0.00002 -0.00019 -0.00016 -0.32881 D65 0.24101 0.00008 -0.00221 -0.00007 -0.00228 0.23873 D66 2.65007 -0.00002 -0.00278 -0.00230 -0.00508 2.64499 D67 -1.55629 -0.00009 -0.00338 -0.00250 -0.00588 -1.56217 D68 -2.92715 0.00005 -0.00243 0.00001 -0.00243 -2.92958 D69 -0.51809 -0.00004 -0.00301 -0.00222 -0.00523 -0.52331 D70 1.55874 -0.00012 -0.00360 -0.00243 -0.00603 1.55271 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.023632 0.001800 NO RMS Displacement 0.003593 0.001200 NO Predicted change in Energy=-1.740617D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.941929 -1.276914 -0.434571 2 6 0 0.157243 -0.882391 0.528094 3 6 0 -0.005596 0.683963 0.664650 4 6 0 1.574994 -1.136246 -0.017947 5 6 0 1.216567 1.316465 -0.047219 6 6 0 2.028269 0.174352 -0.684935 7 1 0 -1.011094 -2.272025 -0.812616 8 1 0 2.259256 -1.412920 0.800377 9 1 0 1.831863 1.881889 0.668665 10 1 0 0.025781 -1.392229 1.501787 11 1 0 0.019768 0.990801 1.728592 12 1 0 1.584510 -1.972204 -0.735060 13 1 0 0.887696 2.034258 -0.816155 14 1 0 3.110844 0.332829 -0.570267 15 1 0 1.824114 0.131281 -1.769861 16 6 0 -1.698247 -0.199531 -0.755297 17 1 0 -2.504051 -0.193723 -1.474813 18 6 0 -1.340797 0.981196 0.006698 19 1 0 -1.491011 1.958234 -0.405679 20 3 0 -2.645572 0.573132 1.536944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513457 0.000000 3 C 2.435168 1.580705 0.000000 4 C 2.555047 1.540331 2.505467 0.000000 5 C 3.396286 2.507612 1.549354 2.478935 0.000000 6 C 3.315257 2.467567 2.493530 1.538831 1.539469 7 H 1.066747 2.256900 3.454158 2.934169 4.292502 8 H 3.433829 2.184961 3.089481 1.102005 3.042230 9 H 4.346157 3.235020 2.193467 3.105891 1.100356 10 H 2.167774 1.106931 2.238829 2.185218 3.339823 11 H 3.278210 2.229113 1.107595 3.161243 2.166077 12 H 2.637539 2.195527 3.397476 1.101438 3.379918 13 H 3.802235 3.293541 2.194095 3.340900 1.102110 14 H 4.362872 3.377412 3.370535 2.195922 2.197590 15 H 3.378905 3.014397 3.095180 2.176670 2.177446 16 C 1.354857 2.357167 2.379470 3.483566 3.360916 17 H 2.166940 3.401233 3.404396 4.432766 4.261653 18 C 2.335139 2.447230 1.517896 3.603610 2.579810 19 H 3.281540 3.414356 2.230656 4.373389 2.805590 20 Li 3.195613 3.315434 2.782563 4.811740 4.240074 6 7 8 9 10 6 C 0.000000 7 H 3.903690 0.000000 8 H 2.186079 3.746331 0.000000 9 H 2.187805 5.247057 3.325023 0.000000 10 H 3.353490 2.684328 2.341114 3.830910 0.000000 11 H 3.244346 4.262212 3.413908 2.280608 2.393806 12 H 2.192519 2.614014 1.767950 4.109216 2.787380 13 H 2.185721 4.706325 4.046899 1.766171 4.225703 14 H 1.100105 4.882046 2.377290 2.360155 4.097175 15 H 1.104807 3.838047 3.029856 3.001850 4.032216 16 C 3.745886 2.184193 4.422021 4.338393 3.080460 17 H 4.615334 2.643249 5.417751 5.263346 4.086149 18 C 3.532699 3.370968 4.395690 3.363810 3.120252 19 H 3.955446 4.276799 5.184954 3.493069 4.143029 20 Li 5.190430 4.035700 5.342684 4.744910 3.316626 11 12 13 14 15 11 H 0.000000 12 H 4.159013 0.000000 13 H 2.884067 4.067415 0.000000 14 H 3.907996 2.769482 2.810286 0.000000 15 H 4.029096 2.356453 2.325458 1.770684 0.000000 16 C 3.246254 3.730854 3.417692 4.842003 3.680463 17 H 4.246711 4.519575 4.111164 5.711611 4.350367 18 C 2.194572 4.222581 2.598501 4.535457 3.727624 19 H 2.788098 5.001565 2.415060 4.883246 4.023531 20 Li 2.704664 5.434549 4.489537 6.134689 5.577480 16 17 18 19 20 16 C 0.000000 17 H 1.080304 0.000000 18 C 1.450008 2.220016 0.000000 19 H 2.195706 2.607722 1.071085 0.000000 20 Li 2.597845 3.111073 2.051976 2.650528 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 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 0.909616 1.383388 -0.275933 2 6 0 -0.078876 0.774079 0.694726 3 6 0 0.174402 -0.780744 0.564326 4 6 0 -1.550329 1.018777 0.310577 5 6 0 -1.072292 -1.371351 -0.140965 6 6 0 -1.993867 -0.198044 -0.520460 7 1 0 0.894704 2.427641 -0.493328 8 1 0 -2.172761 1.120108 1.214306 9 1 0 -1.592571 -2.079682 0.521123 10 1 0 0.112108 1.133182 1.724223 11 1 0 0.258652 -1.250737 1.563714 12 1 0 -1.665409 1.953999 -0.259759 13 1 0 -0.776731 -1.937923 -1.038900 14 1 0 -3.052677 -0.441378 -0.347429 15 1 0 -1.888765 0.026664 -1.597056 16 6 0 1.688176 0.419811 -0.824569 17 1 0 2.426545 0.577835 -1.597160 18 6 0 1.459597 -0.885717 -0.236463 19 1 0 1.622030 -1.774857 -0.811152 20 3 0 2.872102 -0.638681 1.231328 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1197146 1.6845591 1.3873989 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 222.4870552694 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\further work\oct-li prod pm6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000819 -0.000049 -0.000097 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903873. 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) = 0.301659507860E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 1.0011 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 -0.000013581 0.000134949 -0.000041689 2 6 -0.000005400 0.000009563 0.000021669 3 6 0.000093995 0.000055363 -0.000153766 4 6 0.000001917 0.000024487 0.000065410 5 6 -0.000035024 -0.000017072 -0.000027496 6 6 -0.000045045 -0.000013835 -0.000007837 7 1 0.000004703 -0.000001559 -0.000004205 8 1 -0.000023720 0.000005620 -0.000020470 9 1 0.000018210 0.000000831 0.000002632 10 1 -0.000005187 0.000021722 -0.000020624 11 1 -0.000020859 -0.000022091 0.000017702 12 1 -0.000001316 -0.000029988 -0.000014967 13 1 0.000016189 -0.000012603 0.000006473 14 1 0.000014383 0.000011884 -0.000000550 15 1 -0.000003609 -0.000001326 0.000005945 16 6 0.000142154 -0.000091696 -0.000128321 17 1 -0.000015003 0.000001042 0.000025435 18 6 -0.000091322 -0.000259585 0.000384099 19 1 -0.000019301 0.000073383 -0.000040771 20 3 -0.000012184 0.000110914 -0.000068670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384099 RMS 0.000078000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118978 RMS 0.000029664 Search for a local minimum. Step number 4 out of a maximum of 120 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 1 2 3 4 DE= -2.53D-06 DEPred=-1.74D-06 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.97D-02 DXNew= 5.0454D-01 8.9069D-02 Trust test= 1.46D+00 RLast= 2.97D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00175 0.00286 0.00872 0.01409 0.01900 Eigenvalues --- 0.02022 0.02285 0.03126 0.03970 0.04005 Eigenvalues --- 0.04351 0.04658 0.04862 0.05011 0.05320 Eigenvalues --- 0.05474 0.05534 0.06128 0.06256 0.07073 Eigenvalues --- 0.07323 0.07427 0.07511 0.07989 0.08695 Eigenvalues --- 0.09443 0.10835 0.11435 0.12585 0.15941 Eigenvalues --- 0.15996 0.17058 0.18795 0.21440 0.23549 Eigenvalues --- 0.26659 0.27039 0.28148 0.28826 0.28847 Eigenvalues --- 0.30822 0.32881 0.33072 0.33167 0.33457 Eigenvalues --- 0.33518 0.33598 0.33651 0.33690 0.35993 Eigenvalues --- 0.36967 0.37237 0.37685 0.51594 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.54971986D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.95967 -0.93133 -0.23933 0.21098 Iteration 1 RMS(Cart)= 0.00262636 RMS(Int)= 0.00000885 Iteration 2 RMS(Cart)= 0.00000780 RMS(Int)= 0.00000391 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86002 -0.00003 0.00009 -0.00027 -0.00018 2.85984 R2 2.01586 0.00000 0.00011 -0.00004 0.00007 2.01593 R3 2.56031 -0.00012 -0.00007 -0.00038 -0.00046 2.55985 R4 2.98710 -0.00004 -0.00003 -0.00023 -0.00025 2.98685 R5 2.91080 -0.00004 0.00024 -0.00028 -0.00004 2.91077 R6 2.09180 -0.00003 0.00010 -0.00021 -0.00011 2.09169 R7 2.92785 -0.00001 -0.00025 -0.00001 -0.00026 2.92760 R8 2.09305 0.00001 0.00028 -0.00009 0.00020 2.09325 R9 2.86841 -0.00003 0.00018 -0.00014 0.00005 2.86845 R10 2.90797 -0.00002 0.00002 -0.00010 -0.00009 2.90788 R11 2.08249 -0.00003 0.00001 -0.00022 -0.00021 2.08228 R12 2.08142 0.00003 0.00025 0.00002 0.00027 2.08169 R13 2.90918 -0.00002 0.00019 -0.00028 -0.00009 2.90908 R14 2.07937 0.00001 0.00009 0.00002 0.00011 2.07948 R15 2.08269 -0.00002 -0.00007 -0.00006 -0.00014 2.08255 R16 2.07890 0.00002 0.00013 0.00000 0.00013 2.07903 R17 2.08778 -0.00001 0.00001 -0.00007 -0.00007 2.08771 R18 2.04148 -0.00001 0.00010 -0.00009 0.00001 2.04149 R19 2.74012 0.00004 0.00041 0.00007 0.00048 2.74059 R20 2.02406 0.00009 0.00030 0.00025 0.00055 2.02460 R21 3.87767 -0.00007 -0.00121 -0.00119 -0.00240 3.87527 A1 2.11259 -0.00001 0.00007 -0.00009 -0.00002 2.11257 A2 1.92698 0.00002 -0.00002 0.00008 0.00007 1.92705 A3 2.24173 0.00000 0.00006 -0.00003 0.00003 2.24176 A4 1.81156 0.00000 0.00010 -0.00002 0.00009 1.81165 A5 1.98234 -0.00003 -0.00055 0.00008 -0.00047 1.98187 A6 1.93178 0.00003 0.00055 -0.00025 0.00030 1.93207 A7 1.86372 0.00002 0.00019 0.00000 0.00020 1.86392 A8 1.94785 -0.00001 -0.00030 0.00003 -0.00027 1.94758 A9 1.92328 0.00000 -0.00002 0.00015 0.00013 1.92341 A10 1.85832 -0.00001 0.00020 -0.00013 0.00007 1.85839 A11 1.93386 0.00000 -0.00065 0.00001 -0.00065 1.93322 A12 1.82060 -0.00001 0.00017 0.00000 0.00018 1.82077 A13 1.88620 0.00002 0.00032 0.00014 0.00046 1.88665 A14 1.99849 0.00002 0.00034 -0.00001 0.00032 1.99882 A15 1.96305 -0.00002 -0.00039 -0.00002 -0.00042 1.96263 A16 1.85918 -0.00001 0.00001 -0.00007 -0.00005 1.85914 A17 1.92799 0.00000 0.00051 -0.00024 0.00026 1.92825 A18 1.94318 0.00000 -0.00039 0.00013 -0.00027 1.94291 A19 1.93135 0.00001 0.00047 -0.00012 0.00035 1.93170 A20 1.94084 0.00000 -0.00055 0.00031 -0.00024 1.94061 A21 1.86247 0.00000 -0.00004 -0.00001 -0.00006 1.86241 A22 1.87903 -0.00001 -0.00010 0.00004 -0.00005 1.87898 A23 1.93044 0.00001 -0.00012 0.00015 0.00004 1.93048 A24 1.92950 0.00001 0.00019 0.00013 0.00031 1.92981 A25 1.93467 -0.00001 -0.00024 -0.00010 -0.00034 1.93432 A26 1.92997 0.00000 0.00031 -0.00025 0.00006 1.93003 A27 1.86096 0.00000 -0.00003 0.00002 -0.00001 1.86095 A28 1.87234 0.00000 0.00021 -0.00011 0.00011 1.87245 A29 1.94698 0.00000 -0.00016 0.00019 0.00003 1.94701 A30 1.91559 0.00000 0.00005 0.00001 0.00006 1.91565 A31 1.94852 -0.00001 -0.00025 -0.00003 -0.00027 1.94825 A32 1.91589 0.00000 0.00027 -0.00015 0.00012 1.91601 A33 1.86483 0.00000 -0.00012 0.00008 -0.00003 1.86480 A34 2.18747 0.00001 -0.00006 0.00008 0.00001 2.18748 A35 1.96656 0.00000 0.00017 0.00002 0.00019 1.96675 A36 2.12882 -0.00001 -0.00013 -0.00007 -0.00020 2.12861 A37 1.85999 -0.00002 -0.00012 -0.00010 -0.00020 1.85979 A38 2.05882 -0.00001 -0.00081 -0.00042 -0.00124 2.05757 A39 1.76923 0.00011 0.00241 0.00139 0.00379 1.77303 A40 2.10121 -0.00002 -0.00127 -0.00054 -0.00182 2.09940 A41 1.64407 0.00007 0.00255 0.00128 0.00383 1.64790 A42 1.95988 -0.00009 -0.00148 -0.00095 -0.00243 1.95745 D1 3.01446 -0.00002 0.00208 -0.00113 0.00095 3.01541 D2 0.99742 -0.00002 0.00205 -0.00117 0.00088 0.99830 D3 -1.17673 -0.00001 0.00206 -0.00123 0.00083 -1.17590 D4 -0.06658 -0.00001 0.00029 -0.00062 -0.00033 -0.06691 D5 -2.08362 -0.00002 0.00026 -0.00065 -0.00040 -2.08402 D6 2.02541 -0.00001 0.00027 -0.00072 -0.00045 2.02496 D7 3.06403 -0.00001 0.00132 -0.00040 0.00092 3.06495 D8 -0.10534 -0.00003 0.00043 0.00059 0.00102 -0.10432 D9 -0.01132 -0.00001 -0.00064 0.00016 -0.00048 -0.01180 D10 3.10250 -0.00003 -0.00152 0.00115 -0.00037 3.10212 D11 -1.92092 0.00004 -0.00140 0.00050 -0.00089 -1.92181 D12 2.31530 0.00002 -0.00154 0.00041 -0.00114 2.31417 D13 0.19888 0.00005 -0.00083 0.00043 -0.00040 0.19848 D14 0.17843 0.00001 -0.00188 0.00059 -0.00130 0.17713 D15 -1.86854 -0.00001 -0.00203 0.00049 -0.00154 -1.87008 D16 2.29822 0.00002 -0.00132 0.00052 -0.00080 2.29742 D17 2.28123 0.00001 -0.00195 0.00079 -0.00116 2.28007 D18 0.23427 -0.00001 -0.00210 0.00070 -0.00141 0.23286 D19 -1.88216 0.00002 -0.00139 0.00072 -0.00067 -1.88283 D20 1.62371 -0.00002 0.00175 -0.00067 0.00108 1.62480 D21 -2.56104 -0.00001 0.00262 -0.00100 0.00163 -2.55941 D22 -0.49495 -0.00001 0.00264 -0.00109 0.00156 -0.49339 D23 -0.36229 -0.00001 0.00180 -0.00070 0.00110 -0.36119 D24 1.73614 0.00000 0.00266 -0.00102 0.00164 1.73779 D25 -2.48095 0.00000 0.00269 -0.00111 0.00158 -2.47938 D26 -2.48075 -0.00001 0.00205 -0.00082 0.00123 -2.47952 D27 -0.38232 0.00000 0.00292 -0.00114 0.00177 -0.38055 D28 1.68377 0.00000 0.00294 -0.00124 0.00170 1.68547 D29 0.07353 0.00000 0.00128 -0.00025 0.00103 0.07456 D30 -2.04264 0.00000 0.00170 -0.00024 0.00146 -2.04118 D31 2.18339 -0.00001 0.00170 -0.00045 0.00125 2.18464 D32 2.15189 0.00000 0.00079 -0.00024 0.00055 2.15243 D33 0.03572 0.00000 0.00121 -0.00023 0.00098 0.03670 D34 -2.02144 -0.00001 0.00121 -0.00044 0.00077 -2.02067 D35 -1.92864 0.00000 0.00077 -0.00016 0.00060 -1.92804 D36 2.23838 0.00001 0.00120 -0.00016 0.00103 2.23941 D37 0.18122 0.00000 0.00119 -0.00037 0.00082 0.18204 D38 -0.26046 -0.00006 0.00113 -0.00010 0.00103 -0.25943 D39 -2.68769 0.00001 0.00410 0.00130 0.00540 -2.68229 D40 1.44852 0.00004 0.00463 0.00170 0.00633 1.45485 D41 1.76363 -0.00007 0.00164 -0.00026 0.00139 1.76502 D42 -0.66360 0.00000 0.00462 0.00114 0.00576 -0.65784 D43 -2.81057 0.00004 0.00514 0.00154 0.00669 -2.80388 D44 -2.35738 -0.00004 0.00202 -0.00010 0.00192 -2.35546 D45 1.49857 0.00003 0.00499 0.00130 0.00629 1.50486 D46 -0.64840 0.00006 0.00552 0.00171 0.00722 -0.64118 D47 0.41189 0.00001 -0.00100 0.00053 -0.00047 0.41142 D48 2.55090 0.00000 -0.00127 0.00054 -0.00073 2.55017 D49 -1.66885 0.00000 -0.00148 0.00076 -0.00071 -1.66956 D50 -1.68438 0.00000 -0.00189 0.00093 -0.00096 -1.68534 D51 0.45463 0.00000 -0.00215 0.00094 -0.00121 0.45342 D52 2.51807 0.00000 -0.00236 0.00117 -0.00120 2.51687 D53 2.53204 0.00000 -0.00179 0.00082 -0.00096 2.53108 D54 -1.61213 -0.00001 -0.00205 0.00083 -0.00122 -1.61335 D55 0.45131 0.00000 -0.00227 0.00106 -0.00120 0.45010 D56 -0.29979 0.00000 -0.00023 -0.00016 -0.00039 -0.30018 D57 -2.43785 -0.00001 -0.00002 -0.00030 -0.00032 -2.43817 D58 1.78075 0.00000 0.00010 -0.00029 -0.00019 1.78056 D59 1.81374 0.00000 -0.00058 0.00000 -0.00059 1.81315 D60 -0.32432 0.00000 -0.00037 -0.00015 -0.00052 -0.32484 D61 -2.38890 0.00000 -0.00025 -0.00013 -0.00038 -2.38929 D62 -2.40936 0.00000 -0.00058 -0.00019 -0.00077 -2.41013 D63 1.73577 -0.00001 -0.00037 -0.00034 -0.00070 1.73507 D64 -0.32881 0.00000 -0.00024 -0.00033 -0.00057 -0.32938 D65 0.23873 0.00006 -0.00102 -0.00030 -0.00132 0.23741 D66 2.64499 0.00000 -0.00385 -0.00167 -0.00551 2.63948 D67 -1.56217 -0.00007 -0.00437 -0.00216 -0.00652 -1.56869 D68 -2.92958 0.00005 -0.00187 0.00066 -0.00122 -2.93080 D69 -0.52331 -0.00002 -0.00470 -0.00072 -0.00541 -0.52873 D70 1.55271 -0.00009 -0.00522 -0.00120 -0.00642 1.54629 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.022174 0.001800 NO RMS Displacement 0.002626 0.001200 NO Predicted change in Energy=-1.327508D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.941145 -1.278153 -0.434315 2 6 0 0.158054 -0.883106 0.527954 3 6 0 -0.005696 0.682978 0.664994 4 6 0 1.575467 -1.136201 -0.019261 5 6 0 1.216324 1.316456 -0.045958 6 6 0 2.028145 0.175210 -0.684954 7 1 0 -1.010258 -2.273490 -0.811885 8 1 0 2.260281 -1.414317 0.797960 9 1 0 1.831790 1.880765 0.670749 10 1 0 0.027527 -1.392977 1.501690 11 1 0 0.018816 0.988757 1.729368 12 1 0 1.584231 -1.971146 -0.737785 13 1 0 0.887761 2.035326 -0.813915 14 1 0 3.110719 0.334082 -0.570157 15 1 0 1.824006 0.133182 -1.769887 16 6 0 -1.698503 -0.201550 -0.754187 17 1 0 -2.505171 -0.196390 -1.472751 18 6 0 -1.341061 0.979896 0.007176 19 1 0 -1.488672 1.956027 -0.409024 20 3 0 -2.650006 0.584867 1.535576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513361 0.000000 3 C 2.435072 1.580573 0.000000 4 C 2.554556 1.540312 2.505532 0.000000 5 C 3.396688 2.507465 1.549219 2.478955 0.000000 6 C 3.315384 2.467473 2.493330 1.538786 1.539419 7 H 1.066786 2.256832 3.454131 2.933880 4.293253 8 H 3.433100 2.185052 3.090466 1.101894 3.042887 9 H 4.346159 3.234311 2.193418 3.105463 1.100415 10 H 2.167861 1.106873 2.238471 2.185256 3.339083 11 H 3.277488 2.228599 1.107698 3.161694 2.166378 12 H 2.636259 2.195429 3.397062 1.101583 3.379690 13 H 3.803701 3.293984 2.194148 3.341107 1.102038 14 H 4.362953 3.377222 3.370366 2.195954 2.197403 15 H 3.379598 3.014682 3.094952 2.176647 2.177463 16 C 1.354615 2.356949 2.379509 3.483183 3.361867 17 H 2.166734 3.401053 3.404499 4.432548 4.263093 18 C 2.335301 2.447310 1.517921 3.603428 2.579983 19 H 3.280296 3.413255 2.230109 4.370667 2.803189 20 Li 3.204921 3.324973 2.785663 4.820188 4.240870 6 7 8 9 10 6 C 0.000000 7 H 3.904374 0.000000 8 H 2.186211 3.745157 0.000000 9 H 2.187557 5.247217 3.325260 0.000000 10 H 3.353073 2.684200 2.341129 3.829258 0.000000 11 H 3.244721 4.261364 3.415619 2.281059 2.392607 12 H 2.192418 2.613097 1.767940 4.108829 2.787984 13 H 2.185666 4.708331 4.047467 1.766156 4.225553 14 H 1.100175 4.882654 2.377369 2.359605 4.096505 15 H 1.104771 3.839647 3.029674 3.001801 4.032333 16 C 3.746285 2.184021 4.421757 4.339292 3.080204 17 H 4.616239 2.643077 5.417472 5.264827 4.085789 18 C 3.532437 3.371174 4.396278 3.364354 3.120437 19 H 3.951639 4.275511 5.183694 3.492426 4.143128 20 Li 5.194581 4.045931 5.352732 4.744869 3.328993 11 12 13 14 15 11 H 0.000000 12 H 4.159134 0.000000 13 H 2.884210 4.067270 0.000000 14 H 3.908488 2.769898 2.809838 0.000000 15 H 4.029331 2.356040 2.325637 1.770689 0.000000 16 C 3.245623 3.729354 3.419934 4.842457 3.681272 17 H 4.246016 4.518091 4.114196 5.712643 4.351860 18 C 2.194377 4.221486 2.599187 4.535276 3.727268 19 H 2.789418 4.997350 2.411983 4.879659 4.018526 20 Li 2.706159 5.443357 4.487733 6.138645 5.580940 16 17 18 19 20 16 C 0.000000 17 H 1.080311 0.000000 18 C 1.450260 2.220132 0.000000 19 H 2.195065 2.607237 1.071375 0.000000 20 Li 2.601313 3.111490 2.050706 2.647687 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 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 0.907426 1.385719 -0.273609 2 6 0 -0.080403 0.773608 0.695811 3 6 0 0.175215 -0.780538 0.563513 4 6 0 -1.551863 1.016986 0.310932 5 6 0 -1.070766 -1.372334 -0.141744 6 6 0 -1.993657 -0.199970 -0.520753 7 1 0 0.891503 2.430425 -0.488944 8 1 0 -2.174980 1.117964 1.214093 9 1 0 -1.590455 -2.081166 0.520369 10 1 0 0.109473 1.131322 1.725935 11 1 0 0.260870 -1.250906 1.562719 12 1 0 -1.667208 1.952222 -0.259608 13 1 0 -0.774982 -1.938536 -1.039749 14 1 0 -3.052187 -0.444939 -0.347870 15 1 0 -1.888880 0.025405 -1.597203 16 6 0 1.687857 0.424376 -0.822906 17 1 0 2.426881 0.584767 -1.594392 18 6 0 1.460548 -0.882843 -0.237446 19 1 0 1.620738 -1.769654 -0.816885 20 3 0 2.877694 -0.648977 1.226248 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1192343 1.6840282 1.3860797 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 222.4840336692 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\further work\oct-li prod pm6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000853 -0.000083 -0.000449 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903873. 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) = 0.301639465555E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 1.0011 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 -0.000044276 0.000019073 0.000008600 2 6 0.000071676 -0.000022012 0.000017946 3 6 -0.000002875 0.000038178 0.000013623 4 6 -0.000009862 -0.000033797 -0.000021482 5 6 0.000007198 0.000016263 0.000008577 6 6 0.000042191 -0.000005425 -0.000012172 7 1 0.000012801 -0.000007071 -0.000015965 8 1 0.000000311 0.000014077 0.000010886 9 1 -0.000006162 0.000007238 0.000000856 10 1 -0.000029764 -0.000002946 -0.000015159 11 1 0.000009471 -0.000000893 -0.000030200 12 1 0.000015889 -0.000000424 0.000027836 13 1 -0.000000016 0.000003842 -0.000009457 14 1 -0.000003725 -0.000006973 -0.000011023 15 1 -0.000010581 -0.000001399 -0.000006905 16 6 -0.000000848 -0.000042632 -0.000112821 17 1 -0.000000256 0.000009367 0.000018121 18 6 0.000015925 -0.000089731 0.000140739 19 1 -0.000040483 0.000052804 0.000003004 20 3 -0.000026615 0.000052459 -0.000015005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140739 RMS 0.000034088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061939 RMS 0.000015987 Search for a local minimum. Step number 5 out of a maximum of 120 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 1 2 3 4 5 DE= -2.00D-06 DEPred=-1.33D-06 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 5.0454D-01 6.6898D-02 Trust test= 1.51D+00 RLast= 2.23D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00220 0.00288 0.00627 0.01409 0.01915 Eigenvalues --- 0.01958 0.02286 0.02733 0.03905 0.04000 Eigenvalues --- 0.04331 0.04656 0.04808 0.04862 0.05150 Eigenvalues --- 0.05396 0.05491 0.05657 0.06276 0.07076 Eigenvalues --- 0.07319 0.07429 0.07507 0.08006 0.08574 Eigenvalues --- 0.09442 0.10743 0.11425 0.12528 0.15944 Eigenvalues --- 0.15999 0.17053 0.18878 0.21440 0.23544 Eigenvalues --- 0.26715 0.27071 0.28182 0.28808 0.28929 Eigenvalues --- 0.30885 0.32925 0.33097 0.33172 0.33459 Eigenvalues --- 0.33554 0.33634 0.33652 0.33776 0.36021 Eigenvalues --- 0.36836 0.37342 0.37704 0.51475 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.46505109D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.53882 -0.41650 -0.38808 0.27847 -0.01271 Iteration 1 RMS(Cart)= 0.00152124 RMS(Int)= 0.00000284 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85984 0.00004 0.00007 0.00011 0.00018 2.86001 R2 2.01593 0.00001 0.00004 0.00003 0.00007 2.01600 R3 2.55985 0.00000 -0.00013 0.00002 -0.00011 2.55974 R4 2.98685 0.00003 0.00011 -0.00003 0.00009 2.98694 R5 2.91077 0.00001 0.00005 -0.00004 0.00001 2.91078 R6 2.09169 -0.00001 -0.00006 -0.00003 -0.00008 2.09161 R7 2.92760 0.00003 -0.00015 0.00026 0.00011 2.92771 R8 2.09325 -0.00003 0.00011 -0.00018 -0.00006 2.09318 R9 2.86845 0.00001 -0.00001 0.00006 0.00006 2.86851 R10 2.90788 0.00002 -0.00002 0.00005 0.00003 2.90791 R11 2.08228 0.00000 -0.00013 0.00007 -0.00006 2.08221 R12 2.08169 -0.00002 0.00021 -0.00019 0.00002 2.08172 R13 2.90908 0.00004 0.00006 0.00017 0.00022 2.90930 R14 2.07948 0.00000 0.00006 -0.00001 0.00004 2.07952 R15 2.08255 0.00001 -0.00011 0.00010 -0.00002 2.08253 R16 2.07903 -0.00001 0.00009 -0.00007 0.00002 2.07905 R17 2.08771 0.00001 -0.00004 0.00004 0.00001 2.08772 R18 2.04149 -0.00001 0.00002 -0.00006 -0.00005 2.04145 R19 2.74059 0.00006 0.00038 0.00007 0.00045 2.74104 R20 2.02460 0.00005 0.00034 0.00007 0.00041 2.02501 R21 3.87527 0.00000 -0.00118 0.00023 -0.00095 3.87433 A1 2.11257 -0.00001 0.00000 -0.00006 -0.00006 2.11251 A2 1.92705 0.00001 -0.00002 0.00009 0.00007 1.92713 A3 2.24176 0.00000 0.00003 -0.00001 0.00002 2.24178 A4 1.81165 -0.00001 -0.00011 -0.00008 -0.00018 1.81146 A5 1.98187 0.00000 -0.00017 0.00038 0.00020 1.98207 A6 1.93207 0.00000 0.00016 -0.00033 -0.00016 1.93191 A7 1.86392 0.00001 -0.00007 -0.00006 -0.00012 1.86380 A8 1.94758 0.00000 0.00004 -0.00004 0.00000 1.94758 A9 1.92341 0.00000 0.00013 0.00011 0.00024 1.92365 A10 1.85839 -0.00001 -0.00017 -0.00004 -0.00021 1.85818 A11 1.93322 0.00001 -0.00003 -0.00001 -0.00004 1.93318 A12 1.82077 0.00000 -0.00011 0.00005 -0.00005 1.82072 A13 1.88665 0.00000 0.00035 -0.00011 0.00024 1.88689 A14 1.99882 0.00001 0.00004 0.00002 0.00005 1.99887 A15 1.96263 -0.00001 -0.00011 0.00008 -0.00002 1.96261 A16 1.85914 0.00000 -0.00040 0.00003 -0.00037 1.85877 A17 1.92825 0.00000 0.00020 -0.00022 -0.00002 1.92824 A18 1.94291 0.00000 0.00004 0.00017 0.00021 1.94312 A19 1.93170 0.00000 0.00016 -0.00017 -0.00001 1.93169 A20 1.94061 0.00000 0.00002 0.00021 0.00023 1.94083 A21 1.86241 0.00000 -0.00001 -0.00002 -0.00003 1.86239 A22 1.87898 0.00000 0.00000 -0.00004 -0.00003 1.87895 A23 1.93048 0.00000 0.00005 -0.00003 0.00002 1.93050 A24 1.92981 0.00000 0.00006 0.00003 0.00008 1.92989 A25 1.93432 0.00000 -0.00013 0.00014 0.00000 1.93433 A26 1.93003 0.00000 0.00001 -0.00005 -0.00005 1.92999 A27 1.86095 0.00000 0.00002 -0.00004 -0.00003 1.86092 A28 1.87245 0.00000 -0.00004 -0.00016 -0.00020 1.87225 A29 1.94701 0.00000 0.00013 -0.00002 0.00011 1.94712 A30 1.91565 0.00000 -0.00003 -0.00001 -0.00003 1.91562 A31 1.94825 0.00000 -0.00011 0.00018 0.00007 1.94832 A32 1.91601 0.00000 0.00005 -0.00002 0.00003 1.91603 A33 1.86480 0.00000 0.00000 0.00002 0.00003 1.86483 A34 2.18748 0.00002 0.00006 0.00012 0.00018 2.18767 A35 1.96675 -0.00001 -0.00001 -0.00005 -0.00006 1.96669 A36 2.12861 -0.00001 -0.00005 -0.00008 -0.00012 2.12849 A37 1.85979 0.00000 -0.00024 0.00002 -0.00022 1.85957 A38 2.05757 0.00000 -0.00065 0.00008 -0.00057 2.05700 A39 1.77303 0.00005 0.00175 0.00045 0.00220 1.77523 A40 2.09940 -0.00001 -0.00078 -0.00010 -0.00088 2.09851 A41 1.64790 0.00003 0.00158 0.00047 0.00206 1.64996 A42 1.95745 -0.00005 -0.00079 -0.00078 -0.00157 1.95588 D1 3.01541 -0.00001 -0.00136 0.00005 -0.00132 3.01409 D2 0.99830 -0.00001 -0.00114 -0.00002 -0.00116 0.99714 D3 -1.17590 -0.00001 -0.00130 -0.00021 -0.00151 -1.17741 D4 -0.06691 0.00000 -0.00150 -0.00034 -0.00183 -0.06874 D5 -2.08402 0.00000 -0.00127 -0.00041 -0.00168 -2.08570 D6 2.02496 0.00000 -0.00143 -0.00059 -0.00202 2.02294 D7 3.06495 -0.00001 0.00031 0.00059 0.00089 3.06584 D8 -0.10432 -0.00002 0.00050 0.00042 0.00092 -0.10340 D9 -0.01180 0.00000 0.00017 0.00017 0.00033 -0.01146 D10 3.10212 -0.00001 0.00036 0.00000 0.00036 3.10248 D11 -1.92181 0.00000 0.00197 0.00011 0.00209 -1.91972 D12 2.31417 0.00000 0.00167 0.00027 0.00194 2.31611 D13 0.19848 0.00001 0.00188 0.00015 0.00202 0.20050 D14 0.17713 0.00000 0.00169 0.00048 0.00217 0.17930 D15 -1.87008 0.00001 0.00139 0.00064 0.00203 -1.86805 D16 2.29742 0.00001 0.00160 0.00051 0.00211 2.29952 D17 2.28007 0.00001 0.00183 0.00056 0.00239 2.28246 D18 0.23286 0.00001 0.00152 0.00073 0.00225 0.23511 D19 -1.88283 0.00002 0.00173 0.00060 0.00233 -1.88050 D20 1.62480 -0.00001 -0.00208 -0.00060 -0.00267 1.62213 D21 -2.55941 -0.00001 -0.00202 -0.00091 -0.00292 -2.56233 D22 -0.49339 -0.00001 -0.00187 -0.00097 -0.00284 -0.49623 D23 -0.36119 -0.00001 -0.00181 -0.00067 -0.00248 -0.36367 D24 1.73779 -0.00001 -0.00175 -0.00098 -0.00273 1.73506 D25 -2.47938 -0.00001 -0.00160 -0.00104 -0.00265 -2.48203 D26 -2.47952 -0.00001 -0.00189 -0.00066 -0.00255 -2.48207 D27 -0.38055 -0.00001 -0.00183 -0.00097 -0.00280 -0.38334 D28 1.68547 -0.00001 -0.00168 -0.00103 -0.00271 1.68276 D29 0.07456 0.00000 -0.00090 -0.00014 -0.00104 0.07352 D30 -2.04118 0.00000 -0.00077 -0.00026 -0.00103 -2.04222 D31 2.18464 0.00000 -0.00085 -0.00021 -0.00106 2.18358 D32 2.15243 0.00000 -0.00084 -0.00023 -0.00107 2.15136 D33 0.03670 0.00000 -0.00072 -0.00035 -0.00107 0.03563 D34 -2.02067 0.00000 -0.00080 -0.00030 -0.00110 -2.02177 D35 -1.92804 -0.00001 -0.00067 -0.00019 -0.00087 -1.92891 D36 2.23941 -0.00001 -0.00055 -0.00031 -0.00086 2.23854 D37 0.18204 -0.00001 -0.00063 -0.00026 -0.00089 0.18115 D38 -0.25943 -0.00002 -0.00163 0.00006 -0.00156 -0.26099 D39 -2.68229 0.00000 0.00054 0.00012 0.00065 -2.68164 D40 1.45485 0.00003 0.00059 0.00072 0.00132 1.45617 D41 1.76502 -0.00003 -0.00189 0.00006 -0.00182 1.76320 D42 -0.65784 -0.00001 0.00028 0.00011 0.00039 -0.65745 D43 -2.80388 0.00002 0.00033 0.00072 0.00106 -2.80283 D44 -2.35546 -0.00003 -0.00146 -0.00001 -0.00147 -2.35693 D45 1.50486 -0.00001 0.00070 0.00005 0.00075 1.50561 D46 -0.64118 0.00002 0.00076 0.00065 0.00141 -0.63977 D47 0.41142 0.00000 0.00126 0.00057 0.00183 0.41324 D48 2.55017 0.00000 0.00117 0.00068 0.00185 2.55203 D49 -1.66956 0.00000 0.00124 0.00069 0.00193 -1.66763 D50 -1.68534 0.00000 0.00118 0.00091 0.00208 -1.68325 D51 0.45342 0.00001 0.00109 0.00102 0.00211 0.45553 D52 2.51687 0.00000 0.00115 0.00103 0.00218 2.51906 D53 2.53108 0.00001 0.00107 0.00091 0.00198 2.53306 D54 -1.61335 0.00001 0.00098 0.00102 0.00200 -1.61135 D55 0.45010 0.00001 0.00105 0.00103 0.00208 0.45218 D56 -0.30018 0.00000 -0.00025 -0.00024 -0.00048 -0.30067 D57 -2.43817 0.00000 -0.00031 -0.00022 -0.00053 -2.43870 D58 1.78056 0.00000 -0.00028 -0.00035 -0.00062 1.77994 D59 1.81315 0.00000 -0.00026 -0.00021 -0.00048 1.81267 D60 -0.32484 0.00000 -0.00032 -0.00020 -0.00052 -0.32536 D61 -2.38929 0.00000 -0.00029 -0.00033 -0.00062 -2.38991 D62 -2.41013 0.00000 -0.00032 -0.00022 -0.00054 -2.41067 D63 1.73507 0.00000 -0.00038 -0.00020 -0.00058 1.73448 D64 -0.32938 0.00000 -0.00035 -0.00033 -0.00068 -0.33006 D65 0.23741 0.00003 0.00078 -0.00032 0.00047 0.23787 D66 2.63948 0.00001 -0.00138 -0.00028 -0.00165 2.63783 D67 -1.56869 -0.00004 -0.00155 -0.00095 -0.00249 -1.57118 D68 -2.93080 0.00002 0.00097 -0.00047 0.00050 -2.93030 D69 -0.52873 0.00000 -0.00119 -0.00043 -0.00162 -0.53035 D70 1.54629 -0.00005 -0.00136 -0.00110 -0.00246 1.54383 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.006626 0.001800 NO RMS Displacement 0.001521 0.001200 NO Predicted change in Energy=-4.666062D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.940192 -1.277615 -0.436105 2 6 0 0.158188 -0.883549 0.527646 3 6 0 -0.005517 0.682515 0.665501 4 6 0 1.576223 -1.136306 -0.018122 5 6 0 1.215900 1.316081 -0.046533 6 6 0 2.027773 0.174675 -0.685459 7 1 0 -1.008423 -2.272401 -0.815392 8 1 0 2.260697 -1.412260 0.800071 9 1 0 1.831622 1.880990 0.669516 10 1 0 0.026271 -1.394022 1.500831 11 1 0 0.019914 0.987790 1.729963 12 1 0 1.586486 -1.972488 -0.735205 13 1 0 0.886715 2.034432 -0.814697 14 1 0 3.110398 0.334163 -0.571903 15 1 0 1.822525 0.131569 -1.770145 16 6 0 -1.698367 -0.201140 -0.754210 17 1 0 -2.505156 -0.195294 -1.472597 18 6 0 -1.341558 0.979567 0.009048 19 1 0 -1.488896 1.956008 -0.407081 20 3 0 -2.651996 0.587502 1.536260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513454 0.000000 3 C 2.435008 1.580620 0.000000 4 C 2.554804 1.540316 2.505464 0.000000 5 C 3.395255 2.507351 1.549276 2.478879 0.000000 6 C 3.313629 2.467147 2.493444 1.538800 1.539537 7 H 1.066823 2.256910 3.454039 2.933726 4.291382 8 H 3.433941 2.185016 3.088999 1.101860 3.041740 9 H 4.345358 3.234685 2.193499 3.105181 1.100437 10 H 2.167792 1.106830 2.238480 2.185403 3.339792 11 H 3.278066 2.228585 1.107664 3.160645 2.166586 12 H 2.637501 2.195590 3.397865 1.101596 3.380279 13 H 3.801392 3.293517 2.194253 3.341187 1.102029 14 H 4.361599 3.377481 3.370674 2.196052 2.197567 15 H 3.376102 3.013358 3.094778 2.176638 2.177591 16 C 1.354555 2.357039 2.379531 3.484151 3.360911 17 H 2.166760 3.401186 3.404439 4.433808 4.261944 18 C 2.335408 2.447322 1.517952 3.604318 2.580101 19 H 3.279976 3.413164 2.229940 4.371344 2.802753 20 Li 3.209230 3.328426 2.787669 4.823427 4.242249 6 7 8 9 10 6 C 0.000000 7 H 3.901736 0.000000 8 H 2.186188 3.746559 0.000000 9 H 2.187680 5.246090 3.323650 0.000000 10 H 3.353608 2.684591 2.341806 3.830938 0.000000 11 H 3.244521 4.262059 3.412630 2.281368 2.392816 12 H 2.192605 2.613414 1.767905 4.108847 2.787248 13 H 2.185730 4.705354 4.046602 1.766149 4.225676 14 H 1.100186 4.880384 2.377877 2.359887 4.098133 15 H 1.104775 3.834695 3.030085 3.002083 4.031531 16 C 3.745676 2.184007 4.422306 4.338558 3.079376 17 H 4.615615 2.643199 5.418430 5.263767 4.084892 18 C 3.533070 3.371346 4.395771 3.364202 3.119343 19 H 3.951912 4.275163 5.182846 3.491494 4.142290 20 Li 5.196797 4.051005 5.354957 4.746281 3.331787 11 12 13 14 15 11 H 0.000000 12 H 4.158659 0.000000 13 H 2.884805 4.068342 0.000000 14 H 3.908569 2.769407 2.809739 0.000000 15 H 4.029054 2.356665 2.325835 1.770719 0.000000 16 C 3.246100 3.732063 3.418201 4.841902 3.679606 17 H 4.246417 4.521471 4.112092 5.711919 4.350195 18 C 2.194362 4.223977 2.599326 4.535854 3.727741 19 H 2.789429 4.999872 2.411603 4.879658 4.018960 20 Li 2.708663 5.447736 4.488104 6.141149 5.582251 16 17 18 19 20 16 C 0.000000 17 H 1.080288 0.000000 18 C 1.450499 2.220254 0.000000 19 H 2.194919 2.606954 1.071591 0.000000 20 Li 2.603385 3.112483 2.050205 2.646164 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 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 0.904827 1.386562 -0.274574 2 6 0 -0.081370 0.773520 0.696063 3 6 0 0.175947 -0.780371 0.563516 4 6 0 -1.553595 1.014959 0.312874 5 6 0 -1.068937 -1.372921 -0.143170 6 6 0 -1.993179 -0.201161 -0.521228 7 1 0 0.886758 2.431062 -0.490918 8 1 0 -2.176213 1.112398 1.216725 9 1 0 -1.588089 -2.083261 0.517783 10 1 0 0.109497 1.131523 1.725858 11 1 0 0.261254 -1.250892 1.562643 12 1 0 -1.671422 1.951342 -0.255296 13 1 0 -0.772034 -1.937617 -1.041743 14 1 0 -3.051559 -0.447806 -0.349747 15 1 0 -1.887658 0.026143 -1.597205 16 6 0 1.687222 0.426331 -0.822876 17 1 0 2.426185 0.587342 -1.594258 18 6 0 1.462132 -0.881054 -0.236340 19 1 0 1.622989 -1.767638 -0.816341 20 3 0 2.880667 -0.649264 1.225635 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1192292 1.6833971 1.3858426 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 222.4824937146 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\further work\oct-li prod pm6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000285 -0.000036 -0.000523 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903873. 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) = 0.301631151156E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 1.0011 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 -0.000029633 0.000017554 0.000036055 2 6 0.000056305 0.000000660 -0.000042885 3 6 -0.000050145 -0.000009060 0.000032527 4 6 -0.000049541 -0.000021279 -0.000044841 5 6 0.000029555 -0.000007210 0.000006905 6 6 0.000026749 0.000020479 0.000016978 7 1 0.000011682 0.000002675 -0.000008515 8 1 0.000011010 0.000009282 0.000025801 9 1 -0.000015245 -0.000006515 -0.000008463 10 1 -0.000021955 -0.000012490 -0.000006724 11 1 0.000011784 0.000001877 -0.000033773 12 1 0.000006584 0.000022473 0.000033074 13 1 -0.000003492 -0.000002029 -0.000006971 14 1 -0.000019949 -0.000007394 -0.000006729 15 1 -0.000011720 0.000004688 -0.000000053 16 6 0.000004120 -0.000010643 -0.000006270 17 1 0.000008520 0.000004160 0.000014015 18 6 0.000067103 -0.000030679 -0.000018489 19 1 -0.000032855 0.000001372 0.000033026 20 3 0.000001124 0.000022077 -0.000014667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067103 RMS 0.000023576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038526 RMS 0.000009431 Search for a local minimum. Step number 6 out of a maximum of 120 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 1 2 3 4 5 6 DE= -8.31D-07 DEPred=-4.67D-07 R= 1.78D+00 Trust test= 1.78D+00 RLast= 1.48D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00174 0.00267 0.00505 0.01406 0.01855 Eigenvalues --- 0.02003 0.02286 0.02795 0.03923 0.03999 Eigenvalues --- 0.04376 0.04544 0.04683 0.04869 0.05093 Eigenvalues --- 0.05421 0.05531 0.05679 0.06418 0.07083 Eigenvalues --- 0.07316 0.07434 0.07514 0.08049 0.08656 Eigenvalues --- 0.09440 0.10692 0.11410 0.12479 0.15942 Eigenvalues --- 0.15984 0.17037 0.18920 0.21448 0.23565 Eigenvalues --- 0.26711 0.27071 0.28184 0.28864 0.29069 Eigenvalues --- 0.31158 0.32952 0.33049 0.33177 0.33470 Eigenvalues --- 0.33616 0.33633 0.33668 0.34004 0.35983 Eigenvalues --- 0.36965 0.37623 0.38189 0.51734 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.55395470D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.49846 -0.51302 -0.28507 0.37584 -0.07621 Iteration 1 RMS(Cart)= 0.00097041 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86001 -0.00002 0.00002 -0.00001 0.00000 2.86002 R2 2.01600 0.00000 0.00000 0.00002 0.00002 2.01602 R3 2.55974 -0.00002 -0.00007 0.00003 -0.00004 2.55969 R4 2.98694 0.00000 -0.00004 0.00006 0.00001 2.98695 R5 2.91078 -0.00003 -0.00011 -0.00005 -0.00016 2.91062 R6 2.09161 0.00000 -0.00007 0.00007 0.00001 2.09161 R7 2.92771 0.00000 0.00014 -0.00010 0.00004 2.92775 R8 2.09318 -0.00003 -0.00011 -0.00002 -0.00014 2.09304 R9 2.86851 -0.00003 -0.00003 -0.00014 -0.00016 2.86835 R10 2.90791 0.00000 0.00000 0.00000 0.00000 2.90791 R11 2.08221 0.00002 -0.00002 0.00012 0.00010 2.08231 R12 2.08172 -0.00004 -0.00008 -0.00007 -0.00015 2.08157 R13 2.90930 -0.00002 0.00004 -0.00007 -0.00003 2.90928 R14 2.07952 -0.00002 0.00000 -0.00006 -0.00007 2.07946 R15 2.08253 0.00000 0.00003 -0.00001 0.00001 2.08255 R16 2.07905 -0.00002 -0.00003 -0.00005 -0.00008 2.07897 R17 2.08772 0.00000 0.00001 0.00001 0.00001 2.08774 R18 2.04145 -0.00002 -0.00005 -0.00001 -0.00006 2.04138 R19 2.74104 -0.00001 0.00006 0.00001 0.00007 2.74112 R20 2.02501 -0.00001 0.00010 -0.00004 0.00006 2.02507 R21 3.87433 -0.00002 -0.00011 -0.00036 -0.00048 3.87385 A1 2.11251 0.00000 -0.00004 0.00000 -0.00005 2.11247 A2 1.92713 0.00000 0.00005 -0.00004 0.00001 1.92713 A3 2.24178 0.00000 0.00000 0.00003 0.00003 2.24181 A4 1.81146 0.00000 -0.00010 0.00001 -0.00009 1.81137 A5 1.98207 0.00001 0.00021 0.00011 0.00033 1.98239 A6 1.93191 -0.00001 -0.00019 -0.00013 -0.00032 1.93159 A7 1.86380 0.00000 -0.00009 -0.00004 -0.00013 1.86367 A8 1.94758 0.00000 0.00004 0.00004 0.00009 1.94766 A9 1.92365 0.00000 0.00012 0.00001 0.00013 1.92378 A10 1.85818 0.00000 -0.00012 0.00000 -0.00012 1.85805 A11 1.93318 0.00001 0.00006 0.00010 0.00016 1.93333 A12 1.82072 0.00000 -0.00006 0.00004 -0.00003 1.82070 A13 1.88689 -0.00001 0.00005 -0.00006 -0.00001 1.88689 A14 1.99887 0.00000 -0.00001 -0.00013 -0.00014 1.99873 A15 1.96261 0.00000 0.00007 0.00006 0.00013 1.96274 A16 1.85877 0.00001 -0.00013 -0.00008 -0.00022 1.85855 A17 1.92824 0.00000 -0.00014 0.00002 -0.00013 1.92811 A18 1.94312 0.00000 0.00015 0.00005 0.00020 1.94332 A19 1.93169 0.00000 -0.00009 -0.00004 -0.00013 1.93155 A20 1.94083 0.00000 0.00022 0.00000 0.00022 1.94106 A21 1.86239 0.00000 0.00000 0.00005 0.00006 1.86244 A22 1.87895 0.00000 -0.00001 -0.00003 -0.00005 1.87890 A23 1.93050 0.00000 0.00004 -0.00003 0.00001 1.93051 A24 1.92989 0.00000 0.00003 -0.00009 -0.00006 1.92983 A25 1.93433 0.00000 0.00005 0.00009 0.00013 1.93446 A26 1.92999 0.00000 -0.00009 0.00002 -0.00007 1.92991 A27 1.86092 0.00000 -0.00001 0.00005 0.00004 1.86096 A28 1.87225 0.00000 -0.00015 -0.00001 -0.00017 1.87208 A29 1.94712 0.00000 0.00007 0.00000 0.00007 1.94719 A30 1.91562 0.00000 -0.00001 0.00000 -0.00001 1.91561 A31 1.94832 0.00000 0.00009 0.00003 0.00013 1.94845 A32 1.91603 0.00000 -0.00004 -0.00005 -0.00009 1.91594 A33 1.86483 0.00000 0.00004 0.00003 0.00007 1.86490 A34 2.18767 0.00000 0.00011 -0.00001 0.00010 2.18777 A35 1.96669 0.00000 -0.00008 0.00003 -0.00004 1.96665 A36 2.12849 -0.00001 -0.00003 -0.00003 -0.00006 2.12843 A37 1.85957 0.00000 -0.00007 0.00002 -0.00005 1.85953 A38 2.05700 0.00001 -0.00004 0.00007 0.00003 2.05702 A39 1.77523 0.00001 0.00045 0.00010 0.00055 1.77578 A40 2.09851 0.00000 -0.00013 0.00009 -0.00004 2.09848 A41 1.64996 0.00000 0.00037 0.00015 0.00051 1.65047 A42 1.95588 -0.00003 -0.00041 -0.00043 -0.00085 1.95503 D1 3.01409 0.00000 -0.00085 -0.00002 -0.00087 3.01321 D2 0.99714 0.00000 -0.00078 -0.00004 -0.00081 0.99632 D3 -1.17741 -0.00001 -0.00095 -0.00004 -0.00098 -1.17839 D4 -0.06874 0.00001 -0.00089 0.00009 -0.00081 -0.06955 D5 -2.08570 0.00001 -0.00083 0.00007 -0.00075 -2.08645 D6 2.02294 0.00000 -0.00099 0.00008 -0.00092 2.02203 D7 3.06584 0.00000 0.00031 0.00009 0.00041 3.06625 D8 -0.10340 0.00000 0.00034 0.00006 0.00040 -0.10300 D9 -0.01146 0.00001 0.00026 0.00022 0.00048 -0.01098 D10 3.10248 0.00001 0.00029 0.00019 0.00048 3.10296 D11 -1.91972 -0.00001 0.00118 -0.00005 0.00113 -1.91859 D12 2.31611 0.00000 0.00116 -0.00003 0.00113 2.31724 D13 0.20050 -0.00001 0.00108 -0.00018 0.00090 0.20140 D14 0.17930 0.00000 0.00133 0.00007 0.00140 0.18070 D15 -1.86805 0.00001 0.00131 0.00008 0.00139 -1.86666 D16 2.29952 0.00000 0.00123 -0.00006 0.00117 2.30069 D17 2.28246 0.00001 0.00144 0.00008 0.00152 2.28398 D18 0.23511 0.00001 0.00142 0.00010 0.00152 0.23663 D19 -1.88050 0.00001 0.00134 -0.00005 0.00129 -1.87921 D20 1.62213 0.00000 -0.00153 -0.00021 -0.00174 1.62039 D21 -2.56233 0.00000 -0.00180 -0.00030 -0.00210 -2.56444 D22 -0.49623 0.00000 -0.00180 -0.00019 -0.00199 -0.49822 D23 -0.36367 0.00000 -0.00146 -0.00026 -0.00172 -0.36539 D24 1.73506 0.00000 -0.00174 -0.00034 -0.00208 1.73298 D25 -2.48203 0.00000 -0.00173 -0.00024 -0.00197 -2.48399 D26 -2.48207 0.00000 -0.00153 -0.00029 -0.00182 -2.48389 D27 -0.38334 -0.00001 -0.00180 -0.00038 -0.00218 -0.38552 D28 1.68276 -0.00001 -0.00179 -0.00027 -0.00207 1.68069 D29 0.07352 0.00000 -0.00070 0.00016 -0.00054 0.07298 D30 -2.04222 0.00000 -0.00077 0.00009 -0.00068 -2.04289 D31 2.18358 0.00000 -0.00080 0.00011 -0.00069 2.18288 D32 2.15136 0.00000 -0.00067 0.00025 -0.00042 2.15094 D33 0.03563 0.00000 -0.00074 0.00018 -0.00056 0.03507 D34 -2.02177 0.00000 -0.00077 0.00019 -0.00058 -2.02234 D35 -1.92891 0.00000 -0.00054 0.00019 -0.00036 -1.92926 D36 2.23854 0.00000 -0.00061 0.00012 -0.00049 2.23805 D37 0.18115 0.00000 -0.00064 0.00013 -0.00051 0.18064 D38 -0.26099 0.00001 -0.00093 0.00022 -0.00071 -0.26170 D39 -2.68164 -0.00001 -0.00061 -0.00002 -0.00063 -2.68226 D40 1.45617 0.00001 -0.00040 0.00042 0.00002 1.45618 D41 1.76320 0.00000 -0.00112 0.00018 -0.00094 1.76226 D42 -0.65745 -0.00001 -0.00080 -0.00006 -0.00086 -0.65831 D43 -2.80283 0.00001 -0.00059 0.00037 -0.00022 -2.80305 D44 -2.35693 0.00000 -0.00100 0.00005 -0.00095 -2.35788 D45 1.50561 -0.00002 -0.00068 -0.00019 -0.00087 1.50474 D46 -0.63977 0.00001 -0.00047 0.00024 -0.00023 -0.64000 D47 0.41324 0.00000 0.00102 0.00037 0.00139 0.41463 D48 2.55203 0.00000 0.00107 0.00041 0.00148 2.55351 D49 -1.66763 0.00001 0.00116 0.00044 0.00161 -1.66602 D50 -1.68325 0.00000 0.00132 0.00042 0.00175 -1.68150 D51 0.45553 0.00001 0.00138 0.00046 0.00184 0.45737 D52 2.51906 0.00001 0.00147 0.00049 0.00196 2.52102 D53 2.53306 0.00000 0.00124 0.00038 0.00162 2.53468 D54 -1.61135 0.00000 0.00130 0.00042 0.00172 -1.60963 D55 0.45218 0.00001 0.00139 0.00045 0.00184 0.45402 D56 -0.30067 0.00000 -0.00017 -0.00033 -0.00051 -0.30117 D57 -2.43870 0.00000 -0.00021 -0.00035 -0.00056 -2.43926 D58 1.77994 0.00000 -0.00030 -0.00037 -0.00067 1.77927 D59 1.81267 0.00000 -0.00011 -0.00034 -0.00045 1.81222 D60 -0.32536 0.00000 -0.00015 -0.00035 -0.00050 -0.32587 D61 -2.38991 0.00000 -0.00024 -0.00037 -0.00061 -2.39052 D62 -2.41067 0.00000 -0.00015 -0.00021 -0.00036 -2.41102 D63 1.73448 0.00000 -0.00019 -0.00023 -0.00041 1.73407 D64 -0.33006 0.00000 -0.00027 -0.00025 -0.00052 -0.33058 D65 0.23787 0.00000 0.00040 -0.00018 0.00022 0.23810 D66 2.63783 0.00001 0.00012 0.00005 0.00017 2.63800 D67 -1.57118 -0.00001 -0.00018 -0.00034 -0.00052 -1.57170 D68 -2.93030 0.00000 0.00043 -0.00021 0.00022 -2.93008 D69 -0.53035 0.00001 0.00015 0.00002 0.00017 -0.53018 D70 1.54383 -0.00001 -0.00016 -0.00037 -0.00052 1.54330 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003855 0.001800 NO RMS Displacement 0.000970 0.001200 YES Predicted change in Energy=-1.210519D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.939782 -1.277184 -0.437094 2 6 0 0.158164 -0.883745 0.527412 3 6 0 -0.005395 0.682300 0.665727 4 6 0 1.576559 -1.136313 -0.017269 5 6 0 1.215728 1.315815 -0.046906 6 6 0 2.027434 0.174290 -0.685798 7 1 0 -1.007515 -2.271618 -0.817416 8 1 0 2.260758 -1.410574 0.801792 9 1 0 1.831555 1.881068 0.668728 10 1 0 0.025258 -1.394664 1.500232 11 1 0 0.020628 0.987469 1.730129 12 1 0 1.587941 -1.973395 -0.733165 13 1 0 0.886133 2.033814 -0.815234 14 1 0 3.110082 0.334030 -0.573243 15 1 0 1.821212 0.130509 -1.770279 16 6 0 -1.698170 -0.200646 -0.754378 17 1 0 -2.504947 -0.194320 -1.472722 18 6 0 -1.341569 0.979552 0.009836 19 1 0 -1.489251 1.956314 -0.405501 20 3 0 -2.652213 0.587515 1.536540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513456 0.000000 3 C 2.434927 1.580626 0.000000 4 C 2.555008 1.540231 2.505277 0.000000 5 C 3.394424 2.507259 1.549299 2.478712 0.000000 6 C 3.312551 2.466877 2.493408 1.538798 1.539522 7 H 1.066833 2.256892 3.453924 2.933699 4.290242 8 H 3.434543 2.184888 3.087731 1.101911 3.040654 9 H 4.344848 3.234872 2.193499 3.104868 1.100402 10 H 2.167564 1.106834 2.238553 2.185427 3.340293 11 H 3.278398 2.228652 1.107591 3.159869 2.166548 12 H 2.638512 2.195598 3.398283 1.101518 3.380592 13 H 3.799956 3.293143 2.194233 3.341129 1.102036 14 H 4.360728 3.377609 3.370836 2.196067 2.197615 15 H 3.373732 3.012278 3.094364 2.176634 2.177516 16 C 1.354532 2.357029 2.379449 3.484631 3.360204 17 H 2.166763 3.401177 3.404289 4.434454 4.261089 18 C 2.335388 2.447236 1.517865 3.604593 2.579934 19 H 3.280003 3.413245 2.229904 4.371985 2.802809 20 Li 3.210102 3.328839 2.788001 4.823735 4.242487 6 7 8 9 10 6 C 0.000000 7 H 3.900090 0.000000 8 H 2.186128 3.747645 0.000000 9 H 2.187738 5.245354 3.322172 0.000000 10 H 3.353961 2.684616 2.342122 3.832040 0.000000 11 H 3.244261 4.262477 3.410368 2.281348 2.393206 12 H 2.192704 2.613891 1.767920 4.108715 2.786569 13 H 2.185670 4.703473 4.045761 1.766153 4.225749 14 H 1.100142 4.878897 2.378175 2.360180 4.099247 15 H 1.104783 3.831430 3.030460 3.002219 4.030862 16 C 3.745051 2.184011 4.422523 4.337940 3.078823 17 H 4.614932 2.643274 5.418915 5.262916 4.084265 18 C 3.533063 3.371357 4.395073 3.363865 3.118718 19 H 3.952373 4.275178 5.182283 3.491043 4.141812 20 Li 5.196984 4.052257 5.354391 4.746636 3.331547 11 12 13 14 15 11 H 0.000000 12 H 4.158245 0.000000 13 H 2.884928 4.069029 0.000000 14 H 3.908610 2.768881 2.809586 0.000000 15 H 4.028565 2.357209 2.325738 1.770735 0.000000 16 C 3.246329 3.733847 3.416890 4.841279 3.678012 17 H 4.246576 4.523691 4.110510 5.711109 4.348528 18 C 2.194322 4.225397 2.599012 4.535844 3.727313 19 H 2.789141 5.001908 2.411709 4.879940 4.019372 20 Li 2.709524 5.448736 4.488042 6.141620 5.581706 16 17 18 19 20 16 C 0.000000 17 H 1.080253 0.000000 18 C 1.450536 2.220226 0.000000 19 H 2.194957 2.606880 1.071623 0.000000 20 Li 2.603785 3.112654 2.049953 2.645300 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 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 0.903782 1.386697 -0.275348 2 6 0 -0.081701 0.773599 0.695983 3 6 0 0.176203 -0.780222 0.563674 4 6 0 -1.554274 1.014062 0.313862 5 6 0 -1.068165 -1.373052 -0.143735 6 6 0 -1.992754 -0.201521 -0.521597 7 1 0 0.884686 2.431006 -0.492570 8 1 0 -2.176518 1.109301 1.218269 9 1 0 -1.587141 -2.084002 0.516643 10 1 0 0.109912 1.132093 1.725472 11 1 0 0.261096 -1.250782 1.562736 12 1 0 -1.673558 1.951103 -0.252766 13 1 0 -0.770615 -1.937081 -1.042523 14 1 0 -3.051127 -0.448754 -0.351203 15 1 0 -1.886357 0.026690 -1.597304 16 6 0 1.686904 0.426719 -0.822996 17 1 0 2.425831 0.587694 -1.594373 18 6 0 1.462644 -0.880490 -0.235657 19 1 0 1.624337 -1.767332 -0.815090 20 3 0 2.881204 -0.648227 1.225866 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1194270 1.6833351 1.3860320 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 222.4875786029 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\further work\oct-li prod pm6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000035 0.000008 -0.000209 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903873. 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) = 0.301629392880E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0011 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 -0.000010842 -0.000002143 0.000009915 2 6 0.000012186 0.000001184 -0.000013057 3 6 -0.000027473 -0.000013528 0.000026668 4 6 -0.000018168 -0.000014939 -0.000020746 5 6 0.000025650 0.000010704 -0.000003386 6 6 0.000021219 0.000011903 0.000006179 7 1 0.000002764 0.000003235 -0.000001663 8 1 0.000005904 0.000003738 0.000010735 9 1 -0.000003147 -0.000003243 -0.000003255 10 1 -0.000005780 -0.000007282 0.000005333 11 1 0.000004454 -0.000000778 -0.000002716 12 1 0.000003549 0.000007612 0.000009561 13 1 0.000000141 0.000004057 -0.000004208 14 1 -0.000005170 -0.000003105 -0.000003805 15 1 -0.000005379 -0.000000414 -0.000002461 16 6 -0.000000192 0.000004374 0.000009468 17 1 0.000001563 -0.000000855 0.000000375 18 6 0.000030708 0.000002124 -0.000058084 19 1 -0.000018623 -0.000007157 0.000021243 20 3 -0.000013364 0.000004513 0.000013903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058084 RMS 0.000013480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028476 RMS 0.000004736 Search for a local minimum. Step number 7 out of a maximum of 120 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 1 2 3 4 5 6 7 DE= -1.76D-07 DEPred=-1.21D-07 R= 1.45D+00 Trust test= 1.45D+00 RLast= 9.66D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00155 0.00246 0.00531 0.01407 0.01823 Eigenvalues --- 0.02007 0.02290 0.02873 0.03959 0.04005 Eigenvalues --- 0.04110 0.04375 0.04680 0.04868 0.05035 Eigenvalues --- 0.05328 0.05482 0.05668 0.06240 0.07063 Eigenvalues --- 0.07317 0.07431 0.07508 0.08317 0.08627 Eigenvalues --- 0.09443 0.10664 0.11404 0.12489 0.15938 Eigenvalues --- 0.15991 0.17035 0.18841 0.21454 0.23553 Eigenvalues --- 0.26808 0.27099 0.28212 0.28950 0.29253 Eigenvalues --- 0.31550 0.32700 0.33097 0.33226 0.33264 Eigenvalues --- 0.33486 0.33633 0.33662 0.33805 0.35983 Eigenvalues --- 0.37020 0.37630 0.38269 0.52088 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-8.46777399D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.21755 -0.17457 -0.13152 0.12992 -0.04138 Iteration 1 RMS(Cart)= 0.00024879 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86002 0.00000 0.00003 -0.00003 0.00000 2.86002 R2 2.01602 0.00000 0.00001 -0.00001 -0.00001 2.01602 R3 2.55969 0.00000 0.00002 -0.00004 -0.00001 2.55968 R4 2.98695 0.00000 0.00003 -0.00002 0.00001 2.98696 R5 2.91062 0.00000 -0.00002 -0.00002 -0.00003 2.91058 R6 2.09161 0.00001 0.00001 0.00002 0.00003 2.09165 R7 2.92775 0.00003 0.00002 0.00011 0.00014 2.92789 R8 2.09304 0.00000 -0.00004 0.00001 -0.00003 2.09301 R9 2.86835 0.00001 -0.00003 0.00003 0.00000 2.86835 R10 2.90791 0.00001 0.00001 0.00002 0.00003 2.90794 R11 2.08231 0.00001 0.00004 0.00002 0.00005 2.08237 R12 2.08157 -0.00001 -0.00005 -0.00002 -0.00006 2.08150 R13 2.90928 0.00000 0.00002 -0.00002 -0.00001 2.90927 R14 2.07946 -0.00001 -0.00002 -0.00001 -0.00003 2.07943 R15 2.08255 0.00001 0.00001 0.00001 0.00002 2.08257 R16 2.07897 -0.00001 -0.00002 -0.00001 -0.00003 2.07894 R17 2.08774 0.00000 0.00001 0.00001 0.00002 2.08775 R18 2.04138 0.00000 -0.00001 0.00000 -0.00001 2.04137 R19 2.74112 -0.00001 0.00001 -0.00003 -0.00002 2.74109 R20 2.02507 -0.00001 -0.00001 -0.00002 -0.00003 2.02505 R21 3.87385 0.00002 0.00001 0.00019 0.00020 3.87405 A1 2.11247 0.00000 -0.00001 -0.00001 -0.00002 2.11245 A2 1.92713 0.00000 0.00000 0.00001 0.00001 1.92714 A3 2.24181 0.00000 0.00001 -0.00001 0.00000 2.24181 A4 1.81137 0.00000 -0.00003 0.00002 -0.00001 1.81136 A5 1.98239 0.00000 0.00010 0.00001 0.00011 1.98251 A6 1.93159 0.00000 -0.00009 -0.00003 -0.00012 1.93147 A7 1.86367 0.00000 -0.00004 0.00000 -0.00004 1.86363 A8 1.94766 0.00000 0.00003 0.00000 0.00003 1.94769 A9 1.92378 0.00000 0.00002 0.00000 0.00003 1.92381 A10 1.85805 0.00000 -0.00003 -0.00001 -0.00004 1.85802 A11 1.93333 0.00000 0.00006 -0.00005 0.00002 1.93335 A12 1.82070 0.00000 -0.00001 -0.00001 -0.00002 1.82068 A13 1.88689 0.00000 -0.00003 0.00000 -0.00002 1.88687 A14 1.99873 0.00000 -0.00005 0.00003 -0.00001 1.99872 A15 1.96274 0.00000 0.00005 0.00002 0.00007 1.96281 A16 1.85855 0.00001 -0.00005 0.00002 -0.00003 1.85852 A17 1.92811 0.00000 -0.00003 -0.00004 -0.00007 1.92804 A18 1.94332 0.00000 0.00006 0.00003 0.00009 1.94340 A19 1.93155 0.00000 -0.00005 -0.00004 -0.00009 1.93146 A20 1.94106 0.00000 0.00006 0.00002 0.00008 1.94113 A21 1.86244 0.00000 0.00001 0.00001 0.00003 1.86247 A22 1.87890 0.00000 -0.00001 -0.00003 -0.00003 1.87887 A23 1.93051 0.00000 -0.00001 0.00002 0.00001 1.93052 A24 1.92983 0.00000 -0.00003 0.00004 0.00000 1.92984 A25 1.93446 0.00000 0.00005 -0.00002 0.00003 1.93449 A26 1.92991 0.00000 -0.00001 -0.00001 -0.00002 1.92989 A27 1.86096 0.00000 0.00001 0.00000 0.00001 1.86097 A28 1.87208 0.00000 -0.00004 -0.00003 -0.00007 1.87201 A29 1.94719 0.00000 0.00001 0.00002 0.00003 1.94722 A30 1.91561 0.00000 -0.00001 -0.00002 -0.00003 1.91558 A31 1.94845 0.00000 0.00005 0.00003 0.00008 1.94853 A32 1.91594 0.00000 -0.00002 -0.00002 -0.00004 1.91590 A33 1.86490 0.00000 0.00001 0.00001 0.00003 1.86492 A34 2.18777 0.00000 0.00002 -0.00002 0.00001 2.18777 A35 1.96665 0.00000 -0.00002 0.00001 -0.00001 1.96664 A36 2.12843 0.00000 -0.00001 0.00001 0.00000 2.12843 A37 1.85953 0.00000 0.00000 0.00001 0.00001 1.85954 A38 2.05702 0.00001 0.00005 0.00006 0.00012 2.05714 A39 1.77578 0.00000 -0.00001 0.00005 0.00003 1.77581 A40 2.09848 0.00000 0.00006 0.00003 0.00009 2.09857 A41 1.65047 0.00000 -0.00002 0.00009 0.00007 1.65054 A42 1.95503 -0.00001 -0.00011 -0.00025 -0.00036 1.95467 D1 3.01321 0.00000 -0.00022 0.00003 -0.00019 3.01303 D2 0.99632 0.00000 -0.00020 0.00001 -0.00019 0.99613 D3 -1.17839 0.00000 -0.00024 0.00002 -0.00022 -1.17861 D4 -0.06955 0.00000 -0.00016 0.00008 -0.00008 -0.06964 D5 -2.08645 0.00000 -0.00015 0.00006 -0.00009 -2.08653 D6 2.02203 0.00000 -0.00019 0.00007 -0.00012 2.02191 D7 3.06625 0.00000 0.00007 -0.00001 0.00006 3.06631 D8 -0.10300 0.00000 0.00005 0.00001 0.00007 -0.10294 D9 -0.01098 0.00000 0.00013 0.00004 0.00017 -0.01081 D10 3.10296 0.00000 0.00011 0.00007 0.00018 3.10314 D11 -1.91859 -0.00001 0.00028 -0.00017 0.00011 -1.91848 D12 2.31724 0.00000 0.00029 -0.00014 0.00015 2.31739 D13 0.20140 0.00000 0.00021 -0.00014 0.00007 0.20147 D14 0.18070 0.00000 0.00036 -0.00015 0.00022 0.18092 D15 -1.86666 0.00000 0.00038 -0.00012 0.00026 -1.86640 D16 2.30069 0.00000 0.00029 -0.00012 0.00017 2.30087 D17 2.28398 0.00000 0.00039 -0.00014 0.00024 2.28423 D18 0.23663 0.00000 0.00040 -0.00012 0.00029 0.23691 D19 -1.87921 0.00000 0.00032 -0.00011 0.00020 -1.87901 D20 1.62039 0.00000 -0.00044 0.00004 -0.00040 1.61999 D21 -2.56444 0.00000 -0.00054 -0.00002 -0.00056 -2.56500 D22 -0.49822 0.00000 -0.00051 -0.00001 -0.00052 -0.49874 D23 -0.36539 0.00000 -0.00043 0.00001 -0.00042 -0.36581 D24 1.73298 0.00000 -0.00054 -0.00005 -0.00059 1.73239 D25 -2.48399 0.00000 -0.00051 -0.00004 -0.00054 -2.48454 D26 -2.48389 0.00000 -0.00046 0.00001 -0.00045 -2.48433 D27 -0.38552 0.00000 -0.00056 -0.00005 -0.00061 -0.38614 D28 1.68069 0.00000 -0.00053 -0.00004 -0.00057 1.68012 D29 0.07298 0.00000 -0.00016 0.00022 0.00007 0.07305 D30 -2.04289 0.00000 -0.00021 0.00026 0.00004 -2.04285 D31 2.18288 0.00000 -0.00020 0.00022 0.00002 2.18291 D32 2.15094 0.00000 -0.00011 0.00016 0.00005 2.15099 D33 0.03507 0.00000 -0.00017 0.00020 0.00003 0.03510 D34 -2.02234 0.00000 -0.00015 0.00016 0.00001 -2.02234 D35 -1.92926 0.00000 -0.00010 0.00022 0.00012 -1.92914 D36 2.23805 0.00000 -0.00016 0.00026 0.00010 2.23815 D37 0.18064 0.00000 -0.00014 0.00022 0.00008 0.18072 D38 -0.26170 0.00000 -0.00019 0.00015 -0.00004 -0.26174 D39 -2.68226 -0.00001 -0.00034 0.00002 -0.00032 -2.68259 D40 1.45618 0.00001 -0.00022 0.00026 0.00005 1.45623 D41 1.76226 0.00000 -0.00025 0.00015 -0.00010 1.76215 D42 -0.65831 -0.00001 -0.00041 0.00002 -0.00039 -0.65870 D43 -2.80305 0.00001 -0.00028 0.00026 -0.00002 -2.80306 D44 -2.35788 0.00000 -0.00029 0.00020 -0.00008 -2.35797 D45 1.50474 -0.00001 -0.00044 0.00007 -0.00037 1.50437 D46 -0.64000 0.00000 -0.00031 0.00032 0.00000 -0.64000 D47 0.41463 0.00000 0.00034 0.00013 0.00046 0.41510 D48 2.55351 0.00000 0.00037 0.00016 0.00053 2.55404 D49 -1.66602 0.00000 0.00039 0.00018 0.00057 -1.66545 D50 -1.68150 0.00000 0.00043 0.00019 0.00062 -1.68089 D51 0.45737 0.00000 0.00047 0.00022 0.00069 0.45806 D52 2.52102 0.00000 0.00049 0.00024 0.00073 2.52175 D53 2.53468 0.00000 0.00041 0.00018 0.00060 2.53528 D54 -1.60963 0.00000 0.00045 0.00022 0.00067 -1.60896 D55 0.45402 0.00000 0.00047 0.00024 0.00070 0.45473 D56 -0.30117 0.00000 -0.00010 -0.00021 -0.00032 -0.30149 D57 -2.43926 0.00000 -0.00012 -0.00024 -0.00036 -2.43962 D58 1.77927 0.00000 -0.00015 -0.00027 -0.00042 1.77885 D59 1.81222 0.00000 -0.00009 -0.00022 -0.00031 1.81192 D60 -0.32587 0.00000 -0.00010 -0.00025 -0.00035 -0.32621 D61 -2.39052 0.00000 -0.00013 -0.00027 -0.00040 -2.39092 D62 -2.41102 0.00000 -0.00005 -0.00024 -0.00029 -2.41131 D63 1.73407 0.00000 -0.00007 -0.00027 -0.00033 1.73374 D64 -0.33058 0.00000 -0.00010 -0.00029 -0.00039 -0.33097 D65 0.23810 0.00000 0.00009 -0.00011 -0.00001 0.23808 D66 2.63800 0.00001 0.00024 0.00005 0.00029 2.63829 D67 -1.57170 0.00000 0.00011 -0.00019 -0.00007 -1.57178 D68 -2.93008 0.00000 0.00008 -0.00008 -0.00001 -2.93009 D69 -0.53018 0.00001 0.00023 0.00007 0.00030 -0.52988 D70 1.54330 0.00000 0.00010 -0.00016 -0.00007 1.54324 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001052 0.001800 YES RMS Displacement 0.000249 0.001200 YES Predicted change in Energy=-2.120358D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5135 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0668 -DE/DX = 0.0 ! ! R3 R(1,16) 1.3545 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5806 -DE/DX = 0.0 ! ! R5 R(2,4) 1.5402 -DE/DX = 0.0 ! ! R6 R(2,10) 1.1068 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5493 -DE/DX = 0.0 ! ! R8 R(3,11) 1.1076 -DE/DX = 0.0 ! ! R9 R(3,18) 1.5179 -DE/DX = 0.0 ! ! R10 R(4,6) 1.5388 -DE/DX = 0.0 ! ! R11 R(4,8) 1.1019 -DE/DX = 0.0 ! ! R12 R(4,12) 1.1015 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5395 -DE/DX = 0.0 ! ! R14 R(5,9) 1.1004 -DE/DX = 0.0 ! ! R15 R(5,13) 1.102 -DE/DX = 0.0 ! ! R16 R(6,14) 1.1001 -DE/DX = 0.0 ! ! R17 R(6,15) 1.1048 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0803 -DE/DX = 0.0 ! ! R19 R(16,18) 1.4505 -DE/DX = 0.0 ! ! R20 R(18,19) 1.0716 -DE/DX = 0.0 ! ! R21 R(18,20) 2.05 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.0355 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.4167 -DE/DX = 0.0 ! ! A3 A(7,1,16) 128.4462 -DE/DX = 0.0 ! ! A4 A(1,2,3) 103.7839 -DE/DX = 0.0 ! ! A5 A(1,2,4) 113.5828 -DE/DX = 0.0 ! ! A6 A(1,2,10) 110.6719 -DE/DX = 0.0 ! ! A7 A(3,2,4) 106.7804 -DE/DX = 0.0 ! ! A8 A(3,2,10) 111.5929 -DE/DX = 0.0 ! ! A9 A(4,2,10) 110.2247 -DE/DX = 0.0 ! ! A10 A(2,3,5) 106.4587 -DE/DX = 0.0 ! ! A11 A(2,3,11) 110.7718 -DE/DX = 0.0 ! ! A12 A(2,3,18) 104.3182 -DE/DX = 0.0 ! ! A13 A(5,3,11) 108.1107 -DE/DX = 0.0 ! ! A14 A(5,3,18) 114.5189 -DE/DX = 0.0 ! ! A15 A(11,3,18) 112.4569 -DE/DX = 0.0 ! ! A16 A(2,4,6) 106.4872 -DE/DX = 0.0 ! ! A17 A(2,4,8) 110.4725 -DE/DX = 0.0 ! ! A18 A(2,4,12) 111.3438 -DE/DX = 0.0 ! ! A19 A(6,4,8) 110.6699 -DE/DX = 0.0 ! ! A20 A(6,4,12) 111.2144 -DE/DX = 0.0 ! ! A21 A(8,4,12) 106.7101 -DE/DX = 0.0 ! ! A22 A(3,5,6) 107.6531 -DE/DX = 0.0 ! ! A23 A(3,5,9) 110.6098 -DE/DX = 0.0 ! ! A24 A(3,5,13) 110.5711 -DE/DX = 0.0 ! ! A25 A(6,5,9) 110.8364 -DE/DX = 0.0 ! ! A26 A(6,5,13) 110.5759 -DE/DX = 0.0 ! ! A27 A(9,5,13) 106.6254 -DE/DX = 0.0 ! ! A28 A(4,6,5) 107.2622 -DE/DX = 0.0 ! ! A29 A(4,6,14) 111.5655 -DE/DX = 0.0 ! ! A30 A(4,6,15) 109.7563 -DE/DX = 0.0 ! ! A31 A(5,6,14) 111.638 -DE/DX = 0.0 ! ! A32 A(5,6,15) 109.7754 -DE/DX = 0.0 ! ! A33 A(14,6,15) 106.8506 -DE/DX = 0.0 ! ! A34 A(1,16,17) 125.3497 -DE/DX = 0.0 ! ! A35 A(1,16,18) 112.6806 -DE/DX = 0.0 ! ! A36 A(17,16,18) 121.9502 -DE/DX = 0.0 ! ! A37 A(3,18,16) 106.543 -DE/DX = 0.0 ! ! A38 A(3,18,19) 117.8587 -DE/DX = 0.0 ! ! A39 A(3,18,20) 101.7448 -DE/DX = 0.0 ! ! A40 A(16,18,19) 120.2339 -DE/DX = 0.0 ! ! A41 A(16,18,20) 94.5651 -DE/DX = 0.0 ! ! A42 A(19,18,20) 112.0151 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 172.6445 -DE/DX = 0.0 ! ! D2 D(7,1,2,4) 57.085 -DE/DX = 0.0 ! ! D3 D(7,1,2,10) -67.5168 -DE/DX = 0.0 ! ! D4 D(16,1,2,3) -3.9851 -DE/DX = 0.0 ! ! D5 D(16,1,2,4) -119.5446 -DE/DX = 0.0 ! ! D6 D(16,1,2,10) 115.8536 -DE/DX = 0.0 ! ! D7 D(2,1,16,17) 175.683 -DE/DX = 0.0 ! ! D8 D(2,1,16,18) -5.9015 -DE/DX = 0.0 ! ! D9 D(7,1,16,17) -0.6292 -DE/DX = 0.0 ! ! D10 D(7,1,16,18) 177.7863 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -109.9273 -DE/DX = 0.0 ! ! D12 D(1,2,3,11) 132.7678 -DE/DX = 0.0 ! ! D13 D(1,2,3,18) 11.5393 -DE/DX = 0.0 ! ! D14 D(4,2,3,5) 10.3534 -DE/DX = 0.0 ! ! D15 D(4,2,3,11) -106.9515 -DE/DX = 0.0 ! ! D16 D(4,2,3,18) 131.8199 -DE/DX = 0.0 ! ! D17 D(10,2,3,5) 130.8627 -DE/DX = 0.0 ! ! D18 D(10,2,3,11) 13.5578 -DE/DX = 0.0 ! ! D19 D(10,2,3,18) -107.6708 -DE/DX = 0.0 ! ! D20 D(1,2,4,6) 92.8413 -DE/DX = 0.0 ! ! D21 D(1,2,4,8) -146.9313 -DE/DX = 0.0 ! ! D22 D(1,2,4,12) -28.5458 -DE/DX = 0.0 ! ! D23 D(3,2,4,6) -20.9352 -DE/DX = 0.0 ! ! D24 D(3,2,4,8) 99.2922 -DE/DX = 0.0 ! ! D25 D(3,2,4,12) -142.3223 -DE/DX = 0.0 ! ! D26 D(10,2,4,6) -142.3163 -DE/DX = 0.0 ! ! D27 D(10,2,4,8) -22.0889 -DE/DX = 0.0 ! ! D28 D(10,2,4,12) 96.2966 -DE/DX = 0.0 ! ! D29 D(2,3,5,6) 4.1815 -DE/DX = 0.0 ! ! D30 D(2,3,5,9) -117.0491 -DE/DX = 0.0 ! ! D31 D(2,3,5,13) 125.07 -DE/DX = 0.0 ! ! D32 D(11,3,5,6) 123.2397 -DE/DX = 0.0 ! ! D33 D(11,3,5,9) 2.0091 -DE/DX = 0.0 ! ! D34 D(11,3,5,13) -115.8718 -DE/DX = 0.0 ! ! D35 D(18,3,5,6) -110.5386 -DE/DX = 0.0 ! ! D36 D(18,3,5,9) 128.2309 -DE/DX = 0.0 ! ! D37 D(18,3,5,13) 10.35 -DE/DX = 0.0 ! ! D38 D(2,3,18,16) -14.9943 -DE/DX = 0.0 ! ! D39 D(2,3,18,19) -153.6824 -DE/DX = 0.0 ! ! D40 D(2,3,18,20) 83.4332 -DE/DX = 0.0 ! ! D41 D(5,3,18,16) 100.9698 -DE/DX = 0.0 ! ! D42 D(5,3,18,19) -37.7184 -DE/DX = 0.0 ! ! D43 D(5,3,18,20) -160.6027 -DE/DX = 0.0 ! ! D44 D(11,3,18,16) -135.0967 -DE/DX = 0.0 ! ! D45 D(11,3,18,19) 86.2151 -DE/DX = 0.0 ! ! D46 D(11,3,18,20) -36.6692 -DE/DX = 0.0 ! ! D47 D(2,4,6,5) 23.7568 -DE/DX = 0.0 ! ! D48 D(2,4,6,14) 146.3053 -DE/DX = 0.0 ! ! D49 D(2,4,6,15) -95.4562 -DE/DX = 0.0 ! ! D50 D(8,4,6,5) -96.3431 -DE/DX = 0.0 ! ! D51 D(8,4,6,14) 26.2054 -DE/DX = 0.0 ! ! D52 D(8,4,6,15) 144.4439 -DE/DX = 0.0 ! ! D53 D(12,4,6,5) 145.2264 -DE/DX = 0.0 ! ! D54 D(12,4,6,14) -92.225 -DE/DX = 0.0 ! ! D55 D(12,4,6,15) 26.0135 -DE/DX = 0.0 ! ! D56 D(3,5,6,4) -17.256 -DE/DX = 0.0 ! ! D57 D(3,5,6,14) -139.7595 -DE/DX = 0.0 ! ! D58 D(3,5,6,15) 101.9447 -DE/DX = 0.0 ! ! D59 D(9,5,6,4) 103.8328 -DE/DX = 0.0 ! ! D60 D(9,5,6,14) -18.6707 -DE/DX = 0.0 ! ! D61 D(9,5,6,15) -136.9665 -DE/DX = 0.0 ! ! D62 D(13,5,6,4) -138.1415 -DE/DX = 0.0 ! ! D63 D(13,5,6,14) 99.355 -DE/DX = 0.0 ! ! D64 D(13,5,6,15) -18.9409 -DE/DX = 0.0 ! ! D65 D(1,16,18,3) 13.6418 -DE/DX = 0.0 ! ! D66 D(1,16,18,19) 151.1462 -DE/DX = 0.0 ! ! D67 D(1,16,18,20) -90.052 -DE/DX = 0.0 ! ! D68 D(17,16,18,3) -167.8813 -DE/DX = 0.0 ! ! D69 D(17,16,18,19) -30.377 -DE/DX = 0.0 ! ! D70 D(17,16,18,20) 88.4248 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.939782 -1.277184 -0.437094 2 6 0 0.158164 -0.883745 0.527412 3 6 0 -0.005395 0.682300 0.665727 4 6 0 1.576559 -1.136313 -0.017269 5 6 0 1.215728 1.315815 -0.046906 6 6 0 2.027434 0.174290 -0.685798 7 1 0 -1.007515 -2.271618 -0.817416 8 1 0 2.260758 -1.410574 0.801792 9 1 0 1.831555 1.881068 0.668728 10 1 0 0.025258 -1.394664 1.500232 11 1 0 0.020628 0.987469 1.730129 12 1 0 1.587941 -1.973395 -0.733165 13 1 0 0.886133 2.033814 -0.815234 14 1 0 3.110082 0.334030 -0.573243 15 1 0 1.821212 0.130509 -1.770279 16 6 0 -1.698170 -0.200646 -0.754378 17 1 0 -2.504947 -0.194320 -1.472722 18 6 0 -1.341569 0.979552 0.009836 19 1 0 -1.489251 1.956314 -0.405501 20 3 0 -2.652213 0.587515 1.536540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513456 0.000000 3 C 2.434927 1.580626 0.000000 4 C 2.555008 1.540231 2.505277 0.000000 5 C 3.394424 2.507259 1.549299 2.478712 0.000000 6 C 3.312551 2.466877 2.493408 1.538798 1.539522 7 H 1.066833 2.256892 3.453924 2.933699 4.290242 8 H 3.434543 2.184888 3.087731 1.101911 3.040654 9 H 4.344848 3.234872 2.193499 3.104868 1.100402 10 H 2.167564 1.106834 2.238553 2.185427 3.340293 11 H 3.278398 2.228652 1.107591 3.159869 2.166548 12 H 2.638512 2.195598 3.398283 1.101518 3.380592 13 H 3.799956 3.293143 2.194233 3.341129 1.102036 14 H 4.360728 3.377609 3.370836 2.196067 2.197615 15 H 3.373732 3.012278 3.094364 2.176634 2.177516 16 C 1.354532 2.357029 2.379449 3.484631 3.360204 17 H 2.166763 3.401177 3.404289 4.434454 4.261089 18 C 2.335388 2.447236 1.517865 3.604593 2.579934 19 H 3.280003 3.413245 2.229904 4.371985 2.802809 20 Li 3.210102 3.328839 2.788001 4.823735 4.242487 6 7 8 9 10 6 C 0.000000 7 H 3.900090 0.000000 8 H 2.186128 3.747645 0.000000 9 H 2.187738 5.245354 3.322172 0.000000 10 H 3.353961 2.684616 2.342122 3.832040 0.000000 11 H 3.244261 4.262477 3.410368 2.281348 2.393206 12 H 2.192704 2.613891 1.767920 4.108715 2.786569 13 H 2.185670 4.703473 4.045761 1.766153 4.225749 14 H 1.100142 4.878897 2.378175 2.360180 4.099247 15 H 1.104783 3.831430 3.030460 3.002219 4.030862 16 C 3.745051 2.184011 4.422523 4.337940 3.078823 17 H 4.614932 2.643274 5.418915 5.262916 4.084265 18 C 3.533063 3.371357 4.395073 3.363865 3.118718 19 H 3.952373 4.275178 5.182283 3.491043 4.141812 20 Li 5.196984 4.052257 5.354391 4.746636 3.331547 11 12 13 14 15 11 H 0.000000 12 H 4.158245 0.000000 13 H 2.884928 4.069029 0.000000 14 H 3.908610 2.768881 2.809586 0.000000 15 H 4.028565 2.357209 2.325738 1.770735 0.000000 16 C 3.246329 3.733847 3.416890 4.841279 3.678012 17 H 4.246576 4.523691 4.110510 5.711109 4.348528 18 C 2.194322 4.225397 2.599012 4.535844 3.727313 19 H 2.789141 5.001908 2.411709 4.879940 4.019372 20 Li 2.709524 5.448736 4.488042 6.141620 5.581706 16 17 18 19 20 16 C 0.000000 17 H 1.080253 0.000000 18 C 1.450536 2.220226 0.000000 19 H 2.194957 2.606880 1.071623 0.000000 20 Li 2.603785 3.112654 2.049953 2.645300 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 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 0.903782 1.386697 -0.275348 2 6 0 -0.081701 0.773599 0.695983 3 6 0 0.176203 -0.780222 0.563674 4 6 0 -1.554274 1.014062 0.313862 5 6 0 -1.068165 -1.373052 -0.143735 6 6 0 -1.992754 -0.201521 -0.521597 7 1 0 0.884686 2.431006 -0.492570 8 1 0 -2.176518 1.109301 1.218269 9 1 0 -1.587141 -2.084002 0.516643 10 1 0 0.109912 1.132093 1.725472 11 1 0 0.261096 -1.250782 1.562736 12 1 0 -1.673558 1.951103 -0.252766 13 1 0 -0.770615 -1.937081 -1.042523 14 1 0 -3.051127 -0.448754 -0.351203 15 1 0 -1.886357 0.026690 -1.597304 16 6 0 1.686904 0.426719 -0.822996 17 1 0 2.425831 0.587694 -1.594373 18 6 0 1.462644 -0.880490 -0.235657 19 1 0 1.624337 -1.767332 -0.815090 20 3 0 2.881204 -0.648227 1.225866 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1194270 1.6833351 1.3860320 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.06395 -0.96471 -0.89011 -0.83974 -0.76646 Alpha occ. eigenvalues -- -0.68834 -0.63915 -0.63276 -0.57729 -0.54227 Alpha occ. eigenvalues -- -0.51981 -0.47926 -0.43412 -0.42644 -0.41865 Alpha occ. eigenvalues -- -0.40320 -0.39951 -0.38164 -0.37539 -0.36868 Alpha occ. eigenvalues -- -0.34579 -0.24781 Alpha virt. eigenvalues -- 0.09382 0.11405 0.17420 0.17928 0.19647 Alpha virt. eigenvalues -- 0.20245 0.22154 0.22374 0.22431 0.22499 Alpha virt. eigenvalues -- 0.23095 0.23594 0.23769 0.24774 0.25088 Alpha virt. eigenvalues -- 0.25441 0.26192 0.26445 0.26758 0.27093 Alpha virt. eigenvalues -- 0.27320 0.27882 0.28325 0.29056 0.31369 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.408676 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.052870 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.967639 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.279236 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.295989 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.234000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 Li 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863560 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.885786 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890424 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.916509 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.944127 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871393 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 Li 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.866177 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.891114 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.873044 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.982763 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.907112 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.811584 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 Li 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000000 0.000000 15 H 0.000000 0.000000 16 C 0.000000 0.000000 17 H 0.000000 0.000000 18 C 0.000000 0.000000 19 H 0.854504 0.000000 20 Li 0.000000 0.203491 Mulliken charges: 1 1 C -0.408676 2 C -0.052870 3 C 0.032361 4 C -0.279236 5 C -0.295989 6 C -0.234000 7 H 0.136440 8 H 0.114214 9 H 0.109576 10 H 0.083491 11 H 0.055873 12 H 0.128607 13 H 0.133823 14 H 0.108886 15 H 0.126956 16 C 0.017237 17 H 0.092888 18 C -0.811584 19 H 0.145496 20 Li 0.796509 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.272235 2 C 0.030621 3 C 0.088234 4 C -0.036415 5 C -0.052591 6 C 0.001841 16 C 0.110124 18 C -0.666089 20 Li 0.796509 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.4690 Y= -1.1313 Z= 4.2069 Tot= 6.9920 N-N= 2.224875786029D+02 E-N=-3.924664641925D+02 KE=-2.763819105901D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RPM6|ZDO|C8H11Li1|KSG115|19-Dec-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-0.9397815385,-1.2771837698,-0.4370938582|C,0.158 164081,-0.8837453232,0.527411579|C,-0.0053946024,0.6822996926,0.665726 5041|C,1.5765589656,-1.1363132404,-0.0172694303|C,1.215727862,1.315815 439,-0.04690627|C,2.0274338797,0.1742898109,-0.6857975798|H,-1.0075152 79,-2.2716180881,-0.8174162554|H,2.2607583543,-1.4105742144,0.80179164 46|H,1.8315550203,1.8810676713,0.6687279213|H,0.0252578952,-1.39466424 09,1.5002321314|H,0.020627712,0.987469187,1.730128639|H,1.5879407185,- 1.9733952309,-0.7331646792|H,0.886132994,2.0338144153,-0.8152341652|H, 3.1100823182,0.3340302581,-0.5732434472|H,1.8212116038,0.1305088215,-1 .7702792186|C,-1.6981703917,-0.2006456944,-0.7543775534|H,-2.504946738 8,-0.1943196374,-1.472722465|C,-1.3415690885,0.9795524338,0.0098355747 |H,-1.4892513006,1.9563136126,-0.4055009671|Li,-2.6522134651,0.5875150 973,1.5365398954||Version=EM64W-G09RevD.01|State=1-A|HF=0.0301629|RMSD =3.475e-009|RMSF=1.348e-005|Dipole=-1.9793892,0.2825286,1.8892715|PG=C 01 [X(C8H11Li1)]||@ KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 2 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 19 12:58:02 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\further work\oct-li prod pm6 opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9397815385,-1.2771837698,-0.4370938582 C,0,0.158164081,-0.8837453232,0.527411579 C,0,-0.0053946024,0.6822996926,0.6657265041 C,0,1.5765589656,-1.1363132404,-0.0172694303 C,0,1.215727862,1.315815439,-0.04690627 C,0,2.0274338797,0.1742898109,-0.6857975798 H,0,-1.007515279,-2.2716180881,-0.8174162554 H,0,2.2607583543,-1.4105742144,0.8017916446 H,0,1.8315550203,1.8810676713,0.6687279213 H,0,0.0252578952,-1.3946642409,1.5002321314 H,0,0.020627712,0.987469187,1.730128639 H,0,1.5879407185,-1.9733952309,-0.7331646792 H,0,0.886132994,2.0338144153,-0.8152341652 H,0,3.1100823182,0.3340302581,-0.5732434472 H,0,1.8212116038,0.1305088215,-1.7702792186 C,0,-1.6981703917,-0.2006456944,-0.7543775534 H,0,-2.5049467388,-0.1943196374,-1.472722465 C,0,-1.3415690885,0.9795524338,0.0098355747 H,0,-1.4892513006,1.9563136126,-0.4055009671 Li,0,-2.6522134651,0.5875150973,1.5365398954 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5135 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0668 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.3545 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5806 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.5402 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.1068 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.5493 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.1076 calculate D2E/DX2 analytically ! ! R9 R(3,18) 1.5179 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.5388 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.1019 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.1015 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5395 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.1004 calculate D2E/DX2 analytically ! ! R15 R(5,13) 1.102 calculate D2E/DX2 analytically ! ! R16 R(6,14) 1.1001 calculate D2E/DX2 analytically ! ! R17 R(6,15) 1.1048 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.0803 calculate D2E/DX2 analytically ! ! R19 R(16,18) 1.4505 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.0716 calculate D2E/DX2 analytically ! ! R21 R(18,20) 2.05 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 121.0355 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 110.4167 calculate D2E/DX2 analytically ! ! A3 A(7,1,16) 128.4462 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 103.7839 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 113.5828 calculate D2E/DX2 analytically ! ! A6 A(1,2,10) 110.6719 calculate D2E/DX2 analytically ! ! A7 A(3,2,4) 106.7804 calculate D2E/DX2 analytically ! ! A8 A(3,2,10) 111.5929 calculate D2E/DX2 analytically ! ! A9 A(4,2,10) 110.2247 calculate D2E/DX2 analytically ! ! A10 A(2,3,5) 106.4587 calculate D2E/DX2 analytically ! ! A11 A(2,3,11) 110.7718 calculate D2E/DX2 analytically ! ! A12 A(2,3,18) 104.3182 calculate D2E/DX2 analytically ! ! A13 A(5,3,11) 108.1107 calculate D2E/DX2 analytically ! ! A14 A(5,3,18) 114.5189 calculate D2E/DX2 analytically ! ! A15 A(11,3,18) 112.4569 calculate D2E/DX2 analytically ! ! A16 A(2,4,6) 106.4872 calculate D2E/DX2 analytically ! ! A17 A(2,4,8) 110.4725 calculate D2E/DX2 analytically ! ! A18 A(2,4,12) 111.3438 calculate D2E/DX2 analytically ! ! A19 A(6,4,8) 110.6699 calculate D2E/DX2 analytically ! ! A20 A(6,4,12) 111.2144 calculate D2E/DX2 analytically ! ! A21 A(8,4,12) 106.7101 calculate D2E/DX2 analytically ! ! A22 A(3,5,6) 107.6531 calculate D2E/DX2 analytically ! ! A23 A(3,5,9) 110.6098 calculate D2E/DX2 analytically ! ! A24 A(3,5,13) 110.5711 calculate D2E/DX2 analytically ! ! A25 A(6,5,9) 110.8364 calculate D2E/DX2 analytically ! ! A26 A(6,5,13) 110.5759 calculate D2E/DX2 analytically ! ! A27 A(9,5,13) 106.6254 calculate D2E/DX2 analytically ! ! A28 A(4,6,5) 107.2622 calculate D2E/DX2 analytically ! ! A29 A(4,6,14) 111.5655 calculate D2E/DX2 analytically ! ! A30 A(4,6,15) 109.7563 calculate D2E/DX2 analytically ! ! A31 A(5,6,14) 111.638 calculate D2E/DX2 analytically ! ! A32 A(5,6,15) 109.7754 calculate D2E/DX2 analytically ! ! A33 A(14,6,15) 106.8506 calculate D2E/DX2 analytically ! ! A34 A(1,16,17) 125.3497 calculate D2E/DX2 analytically ! ! A35 A(1,16,18) 112.6806 calculate D2E/DX2 analytically ! ! A36 A(17,16,18) 121.9502 calculate D2E/DX2 analytically ! ! A37 A(3,18,16) 106.543 calculate D2E/DX2 analytically ! ! A38 A(3,18,19) 117.8587 calculate D2E/DX2 analytically ! ! A39 A(3,18,20) 101.7448 calculate D2E/DX2 analytically ! ! A40 A(16,18,19) 120.2339 calculate D2E/DX2 analytically ! ! A41 A(16,18,20) 94.5651 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 112.0151 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 172.6445 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,4) 57.085 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,10) -67.5168 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,3) -3.9851 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,4) -119.5446 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,10) 115.8536 calculate D2E/DX2 analytically ! ! D7 D(2,1,16,17) 175.683 calculate D2E/DX2 analytically ! ! D8 D(2,1,16,18) -5.9015 calculate D2E/DX2 analytically ! ! D9 D(7,1,16,17) -0.6292 calculate D2E/DX2 analytically ! ! D10 D(7,1,16,18) 177.7863 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,5) -109.9273 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,11) 132.7678 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,18) 11.5393 calculate D2E/DX2 analytically ! ! D14 D(4,2,3,5) 10.3534 calculate D2E/DX2 analytically ! ! D15 D(4,2,3,11) -106.9515 calculate D2E/DX2 analytically ! ! D16 D(4,2,3,18) 131.8199 calculate D2E/DX2 analytically ! ! D17 D(10,2,3,5) 130.8627 calculate D2E/DX2 analytically ! ! D18 D(10,2,3,11) 13.5578 calculate D2E/DX2 analytically ! ! D19 D(10,2,3,18) -107.6708 calculate D2E/DX2 analytically ! ! D20 D(1,2,4,6) 92.8413 calculate D2E/DX2 analytically ! ! D21 D(1,2,4,8) -146.9313 calculate D2E/DX2 analytically ! ! D22 D(1,2,4,12) -28.5458 calculate D2E/DX2 analytically ! ! D23 D(3,2,4,6) -20.9352 calculate D2E/DX2 analytically ! ! D24 D(3,2,4,8) 99.2922 calculate D2E/DX2 analytically ! ! D25 D(3,2,4,12) -142.3223 calculate D2E/DX2 analytically ! ! D26 D(10,2,4,6) -142.3163 calculate D2E/DX2 analytically ! ! D27 D(10,2,4,8) -22.0889 calculate D2E/DX2 analytically ! ! D28 D(10,2,4,12) 96.2966 calculate D2E/DX2 analytically ! ! D29 D(2,3,5,6) 4.1815 calculate D2E/DX2 analytically ! ! D30 D(2,3,5,9) -117.0491 calculate D2E/DX2 analytically ! ! D31 D(2,3,5,13) 125.07 calculate D2E/DX2 analytically ! ! D32 D(11,3,5,6) 123.2397 calculate D2E/DX2 analytically ! ! D33 D(11,3,5,9) 2.0091 calculate D2E/DX2 analytically ! ! D34 D(11,3,5,13) -115.8718 calculate D2E/DX2 analytically ! ! D35 D(18,3,5,6) -110.5386 calculate D2E/DX2 analytically ! ! D36 D(18,3,5,9) 128.2309 calculate D2E/DX2 analytically ! ! D37 D(18,3,5,13) 10.35 calculate D2E/DX2 analytically ! ! D38 D(2,3,18,16) -14.9943 calculate D2E/DX2 analytically ! ! D39 D(2,3,18,19) -153.6824 calculate D2E/DX2 analytically ! ! D40 D(2,3,18,20) 83.4332 calculate D2E/DX2 analytically ! ! D41 D(5,3,18,16) 100.9698 calculate D2E/DX2 analytically ! ! D42 D(5,3,18,19) -37.7184 calculate D2E/DX2 analytically ! ! D43 D(5,3,18,20) -160.6027 calculate D2E/DX2 analytically ! ! D44 D(11,3,18,16) -135.0967 calculate D2E/DX2 analytically ! ! D45 D(11,3,18,19) 86.2151 calculate D2E/DX2 analytically ! ! D46 D(11,3,18,20) -36.6692 calculate D2E/DX2 analytically ! ! D47 D(2,4,6,5) 23.7568 calculate D2E/DX2 analytically ! ! D48 D(2,4,6,14) 146.3053 calculate D2E/DX2 analytically ! ! D49 D(2,4,6,15) -95.4562 calculate D2E/DX2 analytically ! ! D50 D(8,4,6,5) -96.3431 calculate D2E/DX2 analytically ! ! D51 D(8,4,6,14) 26.2054 calculate D2E/DX2 analytically ! ! D52 D(8,4,6,15) 144.4439 calculate D2E/DX2 analytically ! ! D53 D(12,4,6,5) 145.2264 calculate D2E/DX2 analytically ! ! D54 D(12,4,6,14) -92.225 calculate D2E/DX2 analytically ! ! D55 D(12,4,6,15) 26.0135 calculate D2E/DX2 analytically ! ! D56 D(3,5,6,4) -17.256 calculate D2E/DX2 analytically ! ! D57 D(3,5,6,14) -139.7595 calculate D2E/DX2 analytically ! ! D58 D(3,5,6,15) 101.9447 calculate D2E/DX2 analytically ! ! D59 D(9,5,6,4) 103.8328 calculate D2E/DX2 analytically ! ! D60 D(9,5,6,14) -18.6707 calculate D2E/DX2 analytically ! ! D61 D(9,5,6,15) -136.9665 calculate D2E/DX2 analytically ! ! D62 D(13,5,6,4) -138.1415 calculate D2E/DX2 analytically ! ! D63 D(13,5,6,14) 99.355 calculate D2E/DX2 analytically ! ! D64 D(13,5,6,15) -18.9409 calculate D2E/DX2 analytically ! ! D65 D(1,16,18,3) 13.6418 calculate D2E/DX2 analytically ! ! D66 D(1,16,18,19) 151.1462 calculate D2E/DX2 analytically ! ! D67 D(1,16,18,20) -90.052 calculate D2E/DX2 analytically ! ! D68 D(17,16,18,3) -167.8813 calculate D2E/DX2 analytically ! ! D69 D(17,16,18,19) -30.377 calculate D2E/DX2 analytically ! ! D70 D(17,16,18,20) 88.4248 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.939782 -1.277184 -0.437094 2 6 0 0.158164 -0.883745 0.527412 3 6 0 -0.005395 0.682300 0.665727 4 6 0 1.576559 -1.136313 -0.017269 5 6 0 1.215728 1.315815 -0.046906 6 6 0 2.027434 0.174290 -0.685798 7 1 0 -1.007515 -2.271618 -0.817416 8 1 0 2.260758 -1.410574 0.801792 9 1 0 1.831555 1.881068 0.668728 10 1 0 0.025258 -1.394664 1.500232 11 1 0 0.020628 0.987469 1.730129 12 1 0 1.587941 -1.973395 -0.733165 13 1 0 0.886133 2.033814 -0.815234 14 1 0 3.110082 0.334030 -0.573243 15 1 0 1.821212 0.130509 -1.770279 16 6 0 -1.698170 -0.200646 -0.754378 17 1 0 -2.504947 -0.194320 -1.472722 18 6 0 -1.341569 0.979552 0.009836 19 1 0 -1.489251 1.956314 -0.405501 20 3 0 -2.652213 0.587515 1.536540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513456 0.000000 3 C 2.434927 1.580626 0.000000 4 C 2.555008 1.540231 2.505277 0.000000 5 C 3.394424 2.507259 1.549299 2.478712 0.000000 6 C 3.312551 2.466877 2.493408 1.538798 1.539522 7 H 1.066833 2.256892 3.453924 2.933699 4.290242 8 H 3.434543 2.184888 3.087731 1.101911 3.040654 9 H 4.344848 3.234872 2.193499 3.104868 1.100402 10 H 2.167564 1.106834 2.238553 2.185427 3.340293 11 H 3.278398 2.228652 1.107591 3.159869 2.166548 12 H 2.638512 2.195598 3.398283 1.101518 3.380592 13 H 3.799956 3.293143 2.194233 3.341129 1.102036 14 H 4.360728 3.377609 3.370836 2.196067 2.197615 15 H 3.373732 3.012278 3.094364 2.176634 2.177516 16 C 1.354532 2.357029 2.379449 3.484631 3.360204 17 H 2.166763 3.401177 3.404289 4.434454 4.261089 18 C 2.335388 2.447236 1.517865 3.604593 2.579934 19 H 3.280003 3.413245 2.229904 4.371985 2.802809 20 Li 3.210102 3.328839 2.788001 4.823735 4.242487 6 7 8 9 10 6 C 0.000000 7 H 3.900090 0.000000 8 H 2.186128 3.747645 0.000000 9 H 2.187738 5.245354 3.322172 0.000000 10 H 3.353961 2.684616 2.342122 3.832040 0.000000 11 H 3.244261 4.262477 3.410368 2.281348 2.393206 12 H 2.192704 2.613891 1.767920 4.108715 2.786569 13 H 2.185670 4.703473 4.045761 1.766153 4.225749 14 H 1.100142 4.878897 2.378175 2.360180 4.099247 15 H 1.104783 3.831430 3.030460 3.002219 4.030862 16 C 3.745051 2.184011 4.422523 4.337940 3.078823 17 H 4.614932 2.643274 5.418915 5.262916 4.084265 18 C 3.533063 3.371357 4.395073 3.363865 3.118718 19 H 3.952373 4.275178 5.182283 3.491043 4.141812 20 Li 5.196984 4.052257 5.354391 4.746636 3.331547 11 12 13 14 15 11 H 0.000000 12 H 4.158245 0.000000 13 H 2.884928 4.069029 0.000000 14 H 3.908610 2.768881 2.809586 0.000000 15 H 4.028565 2.357209 2.325738 1.770735 0.000000 16 C 3.246329 3.733847 3.416890 4.841279 3.678012 17 H 4.246576 4.523691 4.110510 5.711109 4.348528 18 C 2.194322 4.225397 2.599012 4.535844 3.727313 19 H 2.789141 5.001908 2.411709 4.879940 4.019372 20 Li 2.709524 5.448736 4.488042 6.141620 5.581706 16 17 18 19 20 16 C 0.000000 17 H 1.080253 0.000000 18 C 1.450536 2.220226 0.000000 19 H 2.194957 2.606880 1.071623 0.000000 20 Li 2.603785 3.112654 2.049953 2.645300 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 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 0.903782 1.386697 -0.275348 2 6 0 -0.081701 0.773599 0.695983 3 6 0 0.176203 -0.780222 0.563674 4 6 0 -1.554274 1.014062 0.313862 5 6 0 -1.068165 -1.373052 -0.143735 6 6 0 -1.992754 -0.201521 -0.521597 7 1 0 0.884686 2.431006 -0.492570 8 1 0 -2.176518 1.109301 1.218269 9 1 0 -1.587141 -2.084002 0.516643 10 1 0 0.109912 1.132093 1.725472 11 1 0 0.261096 -1.250782 1.562736 12 1 0 -1.673558 1.951103 -0.252766 13 1 0 -0.770615 -1.937081 -1.042523 14 1 0 -3.051127 -0.448754 -0.351203 15 1 0 -1.886357 0.026690 -1.597304 16 6 0 1.686904 0.426719 -0.822996 17 1 0 2.425831 0.587694 -1.594373 18 6 0 1.462644 -0.880490 -0.235657 19 1 0 1.624337 -1.767332 -0.815090 20 3 0 2.881204 -0.648227 1.225866 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1194270 1.6833351 1.3860320 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 222.4875786029 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\further work\oct-li prod pm6 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=903873. 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) = 0.301629392887E-01 A.U. after 2 cycles NFock= 1 Conv=0.38D-09 -V/T= 1.0011 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 63 RMS=2.10D-01 Max=3.11D+00 NDo= 63 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 63 RMS=3.28D-02 Max=3.57D-01 NDo= 63 LinEq1: Iter= 2 NonCon= 63 RMS=6.93D-03 Max=9.08D-02 NDo= 63 LinEq1: Iter= 3 NonCon= 63 RMS=9.41D-04 Max=4.39D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 63 RMS=1.69D-04 Max=1.59D-03 NDo= 63 LinEq1: Iter= 5 NonCon= 63 RMS=2.23D-05 Max=1.36D-04 NDo= 63 LinEq1: Iter= 6 NonCon= 63 RMS=3.02D-06 Max=1.58D-05 NDo= 63 LinEq1: Iter= 7 NonCon= 21 RMS=4.03D-07 Max=1.87D-06 NDo= 63 LinEq1: Iter= 8 NonCon= 3 RMS=6.86D-08 Max=3.40D-07 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=9.13D-09 Max=5.45D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.82 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.06395 -0.96471 -0.89011 -0.83974 -0.76646 Alpha occ. eigenvalues -- -0.68834 -0.63915 -0.63276 -0.57729 -0.54227 Alpha occ. eigenvalues -- -0.51981 -0.47926 -0.43412 -0.42644 -0.41865 Alpha occ. eigenvalues -- -0.40320 -0.39951 -0.38164 -0.37539 -0.36868 Alpha occ. eigenvalues -- -0.34579 -0.24781 Alpha virt. eigenvalues -- 0.09382 0.11405 0.17420 0.17928 0.19647 Alpha virt. eigenvalues -- 0.20245 0.22154 0.22374 0.22431 0.22499 Alpha virt. eigenvalues -- 0.23095 0.23594 0.23769 0.24774 0.25088 Alpha virt. eigenvalues -- 0.25441 0.26192 0.26445 0.26758 0.27093 Alpha virt. eigenvalues -- 0.27320 0.27882 0.28325 0.29056 0.31369 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.408676 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.052870 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.967639 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.279236 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.295989 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.234000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 Li 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863560 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.885786 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890424 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.916509 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.944127 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871393 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 Li 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.866177 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.891114 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.873044 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.982763 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.907112 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.811584 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 Li 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000000 0.000000 15 H 0.000000 0.000000 16 C 0.000000 0.000000 17 H 0.000000 0.000000 18 C 0.000000 0.000000 19 H 0.854504 0.000000 20 Li 0.000000 0.203491 Mulliken charges: 1 1 C -0.408676 2 C -0.052870 3 C 0.032361 4 C -0.279236 5 C -0.295989 6 C -0.234000 7 H 0.136440 8 H 0.114214 9 H 0.109576 10 H 0.083491 11 H 0.055873 12 H 0.128607 13 H 0.133823 14 H 0.108886 15 H 0.126956 16 C 0.017237 17 H 0.092888 18 C -0.811584 19 H 0.145496 20 Li 0.796509 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.272235 2 C 0.030621 3 C 0.088235 4 C -0.036415 5 C -0.052591 6 C 0.001841 16 C 0.110124 18 C -0.666089 20 Li 0.796509 APT charges: 1 1 C -0.575431 2 C 0.030560 3 C 0.197663 4 C -0.294158 5 C -0.318067 6 C -0.205765 7 H 0.168391 8 H 0.094662 9 H 0.090443 10 H 0.031150 11 H 0.001712 12 H 0.126068 13 H 0.125172 14 H 0.095808 15 H 0.111294 16 C 0.412932 17 H 0.091680 18 C -1.180878 19 H 0.207317 20 Li 0.789420 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.407040 2 C 0.061710 3 C 0.199375 4 C -0.073427 5 C -0.102452 6 C 0.001337 16 C 0.504613 18 C -0.973561 20 Li 0.789420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.4690 Y= -1.1313 Z= 4.2069 Tot= 6.9920 N-N= 2.224875786029D+02 E-N=-3.924664641919D+02 KE=-2.763819105992D+01 Exact polarizability: 65.236 -10.425 66.852 -0.747 1.406 50.363 Approx polarizability: 40.546 -7.287 48.641 -3.076 2.512 36.327 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.4041 -2.1830 -1.6521 0.0080 0.0659 0.1564 Low frequencies --- 61.5380 85.7514 142.5215 Diagonal vibrational polarizability: 54.4496857 139.9190145 65.3086821 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 -- 61.5379 85.7514 142.5215 Red. masses -- 2.4562 2.5928 3.1695 Frc consts -- 0.0055 0.0112 0.0379 IR Inten -- 15.7771 15.4581 8.6213 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.07 -0.03 -0.05 -0.03 0.13 0.01 0.19 2 6 -0.03 0.02 0.03 0.04 -0.04 0.05 0.02 -0.06 0.04 3 6 0.01 0.02 0.05 0.00 -0.05 0.02 0.00 -0.06 -0.04 4 6 -0.02 -0.02 -0.07 0.02 -0.03 0.13 0.08 0.04 -0.14 5 6 -0.03 -0.03 0.17 -0.03 0.02 0.00 -0.06 -0.05 0.07 6 6 0.11 -0.02 -0.13 0.13 0.10 -0.12 -0.03 -0.04 0.04 7 1 0.01 0.06 0.12 -0.05 -0.06 -0.05 0.23 0.05 0.36 8 1 -0.09 -0.07 -0.11 0.02 -0.28 0.15 0.01 0.31 -0.22 9 1 -0.13 0.20 0.35 -0.14 0.13 0.04 -0.06 0.02 0.15 10 1 -0.10 0.03 0.04 0.10 -0.04 0.04 -0.10 -0.15 0.10 11 1 0.10 0.06 0.05 -0.01 -0.08 0.00 0.08 -0.10 -0.07 12 1 -0.01 -0.01 -0.05 -0.06 0.08 0.33 0.27 -0.05 -0.33 13 1 -0.09 -0.30 0.32 -0.05 -0.09 0.06 -0.14 -0.13 0.10 14 1 0.05 0.05 -0.39 0.07 0.15 -0.43 -0.03 0.03 0.17 15 1 0.40 -0.07 -0.11 0.43 0.21 -0.07 -0.13 -0.16 0.00 16 6 -0.03 0.06 0.02 -0.07 -0.07 -0.07 0.00 0.01 0.00 17 1 -0.04 0.08 0.02 -0.14 -0.09 -0.14 -0.03 0.05 -0.03 18 6 -0.05 0.03 -0.05 -0.02 -0.04 0.00 -0.06 -0.02 -0.13 19 1 -0.14 0.07 -0.13 0.04 -0.08 0.08 -0.03 -0.01 -0.13 20 3 0.11 -0.21 -0.17 -0.07 0.31 0.03 -0.14 0.32 -0.05 4 5 6 A A A Frequencies -- 198.6792 298.5342 380.5568 Red. masses -- 5.1068 2.8901 2.5996 Frc consts -- 0.1188 0.1518 0.2218 IR Inten -- 62.4884 9.7115 0.7983 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.08 -0.05 0.00 0.05 0.18 0.04 0.06 2 6 0.06 0.02 -0.05 0.02 0.01 0.13 0.00 0.14 -0.04 3 6 0.08 0.02 -0.08 0.03 0.01 0.12 -0.04 0.12 0.06 4 6 0.02 -0.04 0.07 0.07 0.05 -0.08 -0.07 -0.08 0.05 5 6 0.00 -0.04 0.12 0.15 0.02 -0.06 0.08 -0.01 -0.03 6 6 0.04 -0.04 0.05 0.09 -0.01 0.00 0.01 -0.08 -0.01 7 1 -0.02 0.07 -0.05 -0.06 0.01 0.06 0.42 0.06 0.17 8 1 0.09 -0.13 0.12 -0.05 0.23 -0.18 0.01 -0.33 0.14 9 1 0.02 0.10 0.28 0.15 -0.15 -0.25 0.14 -0.15 -0.15 10 1 0.11 0.01 -0.06 -0.04 0.04 0.12 -0.04 0.21 -0.05 11 1 0.16 0.03 -0.08 0.00 -0.02 0.10 -0.07 0.21 0.10 12 1 -0.08 -0.03 0.12 0.22 -0.02 -0.23 -0.30 -0.04 0.19 13 1 -0.12 -0.20 0.18 0.29 0.19 -0.13 0.23 0.12 -0.07 14 1 0.02 -0.01 -0.03 0.12 -0.05 0.09 0.02 -0.15 -0.04 15 1 0.13 -0.04 0.05 -0.01 -0.04 -0.02 0.01 -0.02 0.00 16 6 0.03 0.09 -0.10 -0.22 -0.03 -0.14 0.02 -0.07 0.00 17 1 0.06 0.13 -0.06 -0.43 -0.07 -0.34 0.06 -0.15 0.01 18 6 0.02 0.06 -0.18 -0.04 0.01 0.01 -0.14 -0.05 -0.04 19 1 0.03 0.11 -0.24 -0.06 -0.03 0.06 -0.28 -0.08 -0.03 20 3 -0.52 -0.22 0.39 -0.10 -0.12 0.04 -0.11 0.03 -0.11 7 8 9 A A A Frequencies -- 491.2862 531.2859 604.1401 Red. masses -- 2.6348 4.7428 3.1460 Frc consts -- 0.3747 0.7888 0.6765 IR Inten -- 16.1470 2.9113 9.6603 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.04 -0.09 0.04 0.20 -0.09 0.02 0.01 0.03 2 6 -0.02 -0.01 0.03 0.18 0.02 -0.03 -0.11 0.05 -0.10 3 6 -0.01 -0.02 0.07 -0.20 -0.06 0.01 -0.05 -0.03 -0.14 4 6 0.03 0.07 0.01 0.23 -0.08 0.01 -0.11 0.19 0.06 5 6 0.08 -0.03 0.00 -0.14 -0.21 -0.07 0.02 -0.18 -0.02 6 6 0.11 0.01 0.05 0.06 -0.06 0.02 0.16 0.01 0.16 7 1 -0.30 -0.08 -0.28 -0.06 0.18 -0.13 0.24 0.05 0.18 8 1 -0.04 0.22 -0.07 0.28 -0.09 0.05 -0.11 0.35 0.03 9 1 0.06 -0.16 -0.15 -0.18 -0.26 -0.16 0.07 -0.25 -0.06 10 1 0.07 0.04 0.00 0.33 -0.03 -0.04 -0.06 -0.12 -0.05 11 1 0.03 -0.01 0.07 -0.33 -0.04 0.03 -0.05 0.11 -0.07 12 1 0.13 0.02 -0.11 0.16 -0.09 0.00 -0.14 0.08 -0.11 13 1 0.16 0.10 -0.07 -0.08 -0.16 -0.08 -0.09 -0.11 -0.11 14 1 0.11 0.01 0.01 0.01 0.17 0.06 0.12 0.02 -0.15 15 1 0.16 0.02 0.05 0.07 -0.06 0.02 0.50 0.09 0.18 16 6 0.10 0.02 0.15 -0.04 0.10 0.02 -0.05 -0.03 -0.02 17 1 0.33 0.09 0.39 -0.03 -0.10 -0.01 -0.06 -0.03 -0.03 18 6 -0.11 -0.05 -0.08 -0.15 0.14 0.15 0.02 -0.02 0.01 19 1 -0.28 0.05 -0.28 -0.05 0.14 0.16 0.19 -0.06 0.12 20 3 -0.16 0.05 -0.16 0.02 -0.01 -0.02 0.07 -0.01 0.05 10 11 12 A A A Frequencies -- 701.6530 728.4613 775.2410 Red. masses -- 3.0335 3.3490 1.8464 Frc consts -- 0.8799 1.0471 0.6538 IR Inten -- 3.8545 4.2504 36.3213 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.11 -0.03 0.03 -0.16 0.03 0.00 -0.05 0.01 2 6 -0.04 -0.14 -0.04 0.00 0.11 0.25 -0.04 -0.03 -0.02 3 6 -0.04 -0.06 0.17 -0.09 0.18 -0.12 -0.02 -0.02 -0.01 4 6 -0.06 0.01 0.01 -0.01 -0.04 0.06 0.00 0.06 -0.01 5 6 -0.04 0.00 0.06 -0.05 -0.05 -0.07 0.06 -0.02 -0.03 6 6 -0.04 0.02 0.02 -0.01 -0.08 0.00 0.07 0.03 -0.02 7 1 0.14 -0.02 0.37 -0.29 -0.24 -0.39 0.01 -0.02 0.12 8 1 -0.06 0.14 -0.01 -0.22 0.22 -0.14 0.00 -0.16 0.04 9 1 -0.06 -0.27 -0.29 0.06 0.03 0.12 -0.07 0.24 0.18 10 1 -0.03 0.00 -0.08 0.01 0.12 0.22 -0.04 -0.06 0.00 11 1 0.04 -0.13 0.12 -0.09 0.04 -0.17 -0.08 -0.02 0.01 12 1 0.07 -0.01 -0.05 0.18 -0.17 -0.22 -0.10 0.14 0.18 13 1 0.19 0.35 -0.10 -0.10 -0.21 0.03 -0.06 -0.30 0.13 14 1 -0.09 0.06 -0.29 -0.03 -0.04 -0.13 0.14 -0.09 0.39 15 1 0.27 0.05 0.04 0.11 0.03 0.03 -0.33 -0.03 -0.04 16 6 0.15 0.07 -0.19 0.14 -0.02 -0.09 0.04 0.01 -0.03 17 1 0.22 0.06 -0.11 0.03 0.02 -0.17 0.04 0.00 -0.02 18 6 -0.03 0.18 0.03 0.00 0.08 -0.01 0.01 0.07 0.10 19 1 -0.05 0.12 0.11 0.00 -0.03 0.17 0.33 -0.07 0.40 20 3 -0.02 -0.01 -0.02 0.01 -0.01 -0.01 -0.18 -0.03 -0.20 13 14 15 A A A Frequencies -- 793.5591 809.7420 851.6681 Red. masses -- 1.7503 1.3363 1.4253 Frc consts -- 0.6494 0.5162 0.6091 IR Inten -- 41.3549 92.1784 142.0153 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.01 -0.09 -0.01 -0.08 0.04 0.04 -0.03 2 6 0.04 0.01 -0.01 0.01 0.01 0.03 0.00 -0.05 -0.03 3 6 0.05 -0.01 -0.02 0.00 0.04 -0.02 0.02 -0.02 0.02 4 6 -0.01 -0.05 0.01 0.03 -0.05 0.05 -0.06 -0.02 0.07 5 6 -0.02 0.05 0.04 0.02 0.03 -0.03 0.05 0.03 -0.07 6 6 -0.08 -0.02 0.03 -0.01 -0.02 -0.01 -0.01 -0.01 0.01 7 1 -0.06 0.03 -0.17 0.47 0.13 0.54 0.05 0.05 0.02 8 1 0.00 0.20 -0.02 -0.06 0.18 -0.06 -0.09 0.33 -0.03 9 1 0.10 -0.11 -0.06 0.03 0.13 0.10 -0.01 0.27 0.19 10 1 0.02 -0.02 0.00 0.14 0.07 -0.02 0.06 -0.07 -0.04 11 1 0.02 0.00 -0.01 -0.01 0.00 -0.03 -0.13 -0.04 0.03 12 1 0.10 -0.14 -0.19 0.22 -0.12 -0.15 0.15 -0.13 -0.19 13 1 0.02 0.23 -0.09 -0.03 -0.09 0.04 -0.12 -0.24 0.07 14 1 -0.14 0.04 -0.40 0.00 -0.05 -0.03 0.01 -0.18 -0.10 15 1 0.33 0.06 0.06 0.00 0.07 0.01 0.01 0.19 0.05 16 6 -0.03 -0.01 0.06 -0.04 -0.02 -0.01 0.02 0.02 0.02 17 1 -0.09 -0.04 -0.01 0.29 0.06 0.32 -0.21 -0.17 -0.25 18 6 0.06 -0.03 0.04 -0.03 -0.01 -0.01 0.03 0.00 0.10 19 1 0.48 -0.14 0.34 0.10 -0.10 0.18 -0.43 0.17 -0.34 20 3 -0.16 -0.03 -0.18 0.02 0.00 0.02 -0.05 0.01 -0.04 16 17 18 A A A Frequencies -- 889.9461 930.0205 963.4761 Red. masses -- 2.0027 2.3534 1.6780 Frc consts -- 0.9345 1.1993 0.9178 IR Inten -- 186.6588 0.3924 87.2953 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.08 -0.03 0.04 0.06 -0.08 -0.05 0.00 -0.07 2 6 0.00 0.05 0.03 0.01 0.16 0.12 -0.01 -0.03 0.01 3 6 0.00 0.06 -0.03 0.05 -0.17 0.10 -0.03 0.01 -0.03 4 6 0.07 0.01 -0.05 -0.10 0.02 0.02 -0.01 0.00 0.01 5 6 -0.07 -0.05 0.02 -0.08 -0.07 -0.03 0.02 0.03 0.04 6 6 -0.01 0.00 0.01 0.01 0.01 -0.04 0.02 0.00 -0.02 7 1 0.28 0.03 0.43 0.35 0.06 -0.11 0.16 0.05 0.18 8 1 0.11 -0.21 0.04 -0.30 0.04 -0.13 -0.08 -0.02 -0.04 9 1 0.06 -0.22 -0.09 -0.34 -0.02 -0.19 0.02 -0.04 -0.03 10 1 -0.01 0.13 0.01 0.01 0.40 0.00 0.06 -0.09 0.01 11 1 -0.10 0.15 0.02 0.12 -0.36 -0.04 0.11 -0.04 -0.06 12 1 -0.09 0.07 0.11 -0.07 -0.02 -0.07 0.08 0.02 0.03 13 1 -0.04 0.11 -0.08 -0.03 -0.07 0.00 0.11 0.10 0.01 14 1 -0.07 0.25 -0.02 0.03 -0.04 0.14 0.04 -0.05 0.07 15 1 0.09 -0.13 -0.01 -0.22 0.02 -0.04 -0.05 -0.06 -0.03 16 6 0.03 0.02 0.03 0.02 0.00 0.01 0.11 0.01 0.13 17 1 -0.26 0.09 -0.23 -0.01 -0.04 -0.04 -0.56 -0.26 -0.56 18 6 0.17 -0.05 0.08 0.07 -0.01 -0.04 -0.10 0.02 -0.07 19 1 -0.27 0.12 -0.33 0.26 0.08 -0.13 0.25 -0.05 0.17 20 3 -0.10 0.01 -0.09 -0.01 0.00 -0.02 0.04 0.00 0.04 19 20 21 A A A Frequencies -- 1002.3645 1006.4089 1038.0794 Red. masses -- 1.6369 1.6233 2.6798 Frc consts -- 0.9690 0.9687 1.7014 IR Inten -- 6.0980 17.0845 34.1780 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.04 -0.05 -0.07 0.06 -0.02 0.00 -0.01 2 6 -0.03 -0.03 -0.07 -0.01 0.05 -0.07 0.06 -0.01 0.04 3 6 -0.03 0.07 0.04 0.02 -0.02 0.09 0.04 0.01 0.08 4 6 0.01 -0.03 0.11 0.06 -0.06 -0.03 0.00 0.19 0.00 5 6 -0.04 -0.08 0.03 -0.01 0.00 -0.09 0.09 -0.15 -0.08 6 6 0.00 0.03 -0.09 0.01 0.02 0.07 -0.23 -0.04 -0.08 7 1 -0.09 -0.01 -0.04 -0.10 -0.06 0.07 -0.01 0.02 0.07 8 1 -0.13 0.25 -0.05 0.37 0.10 0.18 0.22 0.04 0.16 9 1 -0.28 -0.09 -0.20 -0.16 0.22 0.05 0.23 -0.01 0.19 10 1 0.11 -0.01 -0.08 -0.18 0.43 -0.15 0.21 0.02 0.01 11 1 -0.02 0.46 0.22 -0.05 0.05 0.10 0.08 0.03 0.08 12 1 0.35 -0.03 -0.03 -0.23 -0.20 -0.21 0.03 0.34 0.30 13 1 0.35 -0.05 0.14 -0.12 -0.18 0.01 0.13 -0.39 0.13 14 1 0.03 0.04 0.17 -0.02 0.06 -0.06 -0.22 -0.05 -0.38 15 1 -0.26 0.13 -0.06 0.09 0.26 0.11 0.08 0.06 -0.02 16 6 0.00 0.01 0.00 0.03 0.01 0.03 0.01 0.00 0.03 17 1 -0.08 0.21 -0.04 -0.19 0.21 -0.14 -0.05 0.02 -0.03 18 6 0.08 -0.05 -0.05 -0.03 0.01 -0.06 -0.02 0.00 -0.04 19 1 0.11 -0.07 0.01 0.16 -0.05 0.10 0.07 -0.06 0.09 20 3 0.00 0.00 0.00 0.02 0.00 0.02 0.01 0.00 0.01 22 23 24 A A A Frequencies -- 1058.5162 1103.9728 1114.6250 Red. masses -- 1.4864 1.5779 1.1538 Frc consts -- 0.9813 1.1331 0.8446 IR Inten -- 3.9519 21.3829 1.6626 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.01 0.02 0.08 -0.03 0.00 0.04 -0.03 2 6 0.08 0.03 0.01 0.07 -0.05 0.02 -0.03 -0.02 0.02 3 6 -0.09 -0.03 -0.02 0.02 0.04 0.04 0.05 0.06 0.00 4 6 -0.02 0.08 0.00 -0.07 0.02 -0.03 0.00 0.00 0.01 5 6 -0.01 0.09 0.04 -0.06 0.00 -0.03 -0.02 -0.03 -0.03 6 6 0.01 -0.08 -0.02 0.05 -0.02 0.03 0.00 0.01 0.00 7 1 -0.05 -0.01 0.10 -0.45 0.14 0.34 -0.01 0.04 0.03 8 1 0.25 0.10 0.17 -0.17 -0.07 -0.09 0.19 0.12 0.13 9 1 -0.25 0.07 -0.15 0.02 -0.02 0.01 -0.22 0.05 -0.11 10 1 0.32 -0.22 0.05 0.09 0.16 -0.06 -0.19 -0.23 0.12 11 1 -0.15 -0.08 -0.04 -0.13 -0.08 -0.01 0.26 -0.24 -0.16 12 1 -0.40 -0.12 -0.19 -0.07 0.04 0.02 -0.27 -0.14 -0.16 13 1 0.32 0.02 0.16 -0.21 0.02 -0.09 0.35 -0.12 0.16 14 1 0.08 -0.39 -0.08 0.05 -0.10 0.03 -0.08 0.40 0.08 15 1 -0.01 0.00 -0.01 0.01 -0.06 0.01 0.01 -0.07 -0.02 16 6 0.00 0.01 -0.01 0.04 0.05 -0.02 0.00 -0.01 0.01 17 1 -0.02 0.19 0.01 -0.03 0.15 -0.07 0.06 -0.23 0.01 18 6 0.03 -0.03 0.00 0.03 -0.11 -0.03 0.01 0.00 0.00 19 1 0.09 0.05 -0.10 -0.29 -0.41 0.38 -0.22 -0.13 0.14 20 3 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 25 26 27 A A A Frequencies -- 1127.8492 1130.2446 1134.9083 Red. masses -- 1.1637 1.1924 1.0604 Frc consts -- 0.8721 0.8975 0.8047 IR Inten -- 0.2755 5.1159 1.3228 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.03 0.02 -0.02 0.04 -0.01 0.00 0.00 2 6 0.00 0.02 -0.03 -0.02 -0.03 -0.05 -0.02 0.00 -0.03 3 6 0.00 -0.04 0.02 -0.03 0.04 -0.04 -0.02 0.00 0.02 4 6 -0.03 0.01 0.06 0.01 0.02 0.03 0.01 0.00 0.00 5 6 0.03 0.04 -0.03 0.00 0.01 0.02 0.00 0.02 -0.01 6 6 0.00 -0.02 -0.03 0.01 -0.03 -0.01 0.00 -0.02 0.02 7 1 -0.07 -0.02 0.02 -0.15 -0.02 0.06 0.43 -0.06 -0.37 8 1 -0.12 0.07 -0.02 0.03 0.06 0.03 -0.06 -0.05 -0.04 9 1 0.16 0.06 0.10 0.04 -0.05 -0.02 -0.02 0.05 0.01 10 1 0.36 0.02 -0.09 0.11 0.62 -0.28 0.00 -0.14 0.02 11 1 -0.17 0.04 0.07 0.16 -0.47 -0.29 -0.01 -0.24 -0.10 12 1 -0.10 -0.11 -0.13 0.21 0.09 0.10 0.14 0.07 0.09 13 1 -0.05 -0.03 -0.02 0.22 -0.01 0.10 0.03 -0.03 0.03 14 1 -0.11 0.56 0.11 0.02 -0.05 0.02 -0.01 0.01 -0.02 15 1 0.08 -0.56 -0.13 0.02 -0.08 -0.02 0.07 -0.07 0.01 16 6 0.00 0.01 0.00 -0.04 -0.02 0.02 0.00 0.00 0.01 17 1 -0.04 0.10 -0.02 -0.02 -0.05 0.03 -0.17 0.58 -0.04 18 6 -0.02 0.00 -0.01 0.01 0.02 0.03 0.02 0.01 -0.01 19 1 0.10 0.04 -0.04 -0.03 0.06 -0.06 -0.27 -0.19 0.22 20 3 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1137.4984 1185.8987 1193.0797 Red. masses -- 1.4283 2.5832 1.6969 Frc consts -- 1.0889 2.1405 1.4231 IR Inten -- 3.1570 18.0219 8.6867 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.04 -0.01 -0.01 0.02 -0.02 -0.05 0.06 2 6 0.00 -0.04 0.02 -0.03 0.16 -0.01 -0.02 0.02 -0.05 3 6 -0.06 0.03 0.02 -0.01 -0.17 -0.14 0.12 0.03 0.02 4 6 0.00 -0.01 -0.05 0.04 -0.06 -0.01 0.04 0.05 -0.01 5 6 0.02 0.05 -0.05 0.16 -0.02 0.07 -0.09 0.03 -0.07 6 6 -0.01 -0.03 0.12 -0.09 0.08 0.03 0.01 -0.10 0.05 7 1 -0.02 0.04 0.02 -0.31 0.04 0.24 -0.04 -0.06 0.01 8 1 -0.20 -0.23 -0.14 -0.16 -0.09 -0.13 -0.29 -0.24 -0.20 9 1 -0.29 0.23 -0.07 -0.38 0.12 -0.20 -0.37 0.15 -0.15 10 1 -0.23 0.02 0.04 0.05 0.07 -0.01 0.53 -0.15 -0.08 11 1 -0.32 0.04 0.05 0.15 0.13 0.00 0.35 0.17 0.04 12 1 0.20 0.16 0.21 0.16 0.02 0.04 0.03 0.07 0.05 13 1 0.31 -0.19 0.21 0.24 -0.05 0.10 -0.06 0.02 -0.05 14 1 -0.07 0.12 -0.07 -0.09 0.06 -0.13 -0.02 -0.08 -0.11 15 1 0.25 -0.15 0.09 0.05 -0.02 0.03 0.05 0.04 0.07 16 6 0.00 0.00 -0.01 0.04 0.04 -0.05 -0.02 -0.03 0.03 17 1 0.05 -0.09 0.01 0.00 0.11 -0.06 0.01 -0.22 0.03 18 6 0.03 -0.04 -0.04 -0.05 -0.03 0.07 -0.02 0.07 0.01 19 1 0.28 0.11 -0.19 -0.39 -0.23 0.24 -0.11 0.01 0.06 20 3 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 31 32 33 A A A Frequencies -- 1200.9932 1212.8301 1249.7919 Red. masses -- 2.8424 1.1771 2.5825 Frc consts -- 2.4156 1.0201 2.3766 IR Inten -- 1.1661 5.4238 45.1111 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.02 0.01 -0.01 -0.03 -0.07 0.01 2 6 0.15 -0.10 0.04 -0.06 0.04 -0.03 0.20 0.03 -0.06 3 6 -0.05 0.08 -0.02 -0.04 -0.01 0.04 0.19 -0.01 -0.08 4 6 -0.16 -0.09 -0.15 0.07 0.00 0.00 -0.09 0.02 0.01 5 6 0.08 -0.10 0.02 -0.01 0.00 0.01 -0.10 0.00 -0.01 6 6 -0.01 0.19 0.08 -0.01 -0.02 0.00 0.03 -0.03 0.00 7 1 0.15 -0.05 -0.10 -0.14 0.03 0.10 -0.05 -0.04 0.09 8 1 -0.16 -0.18 -0.12 -0.29 -0.19 -0.22 -0.20 0.08 -0.10 9 1 -0.10 0.01 -0.02 0.35 -0.09 0.20 0.12 -0.12 -0.01 10 1 0.61 0.09 -0.13 0.15 -0.18 0.01 -0.48 0.00 0.07 11 1 0.21 0.02 -0.05 -0.05 -0.24 -0.08 -0.24 0.01 -0.02 12 1 -0.25 -0.11 -0.17 -0.15 -0.07 -0.09 0.06 0.07 0.08 13 1 0.08 -0.09 0.04 0.20 -0.03 0.10 0.40 -0.06 0.19 14 1 -0.02 0.16 0.03 -0.05 0.22 0.03 -0.03 0.15 0.00 15 1 -0.03 0.21 0.07 -0.08 0.56 0.12 -0.13 0.13 0.02 16 6 -0.04 -0.04 0.05 0.01 0.00 -0.01 0.00 -0.01 0.00 17 1 -0.08 0.18 0.05 -0.01 0.07 -0.02 -0.08 0.38 0.02 18 6 0.00 0.04 0.01 0.01 -0.03 -0.01 -0.15 0.01 0.10 19 1 0.06 0.12 -0.09 0.09 0.02 -0.06 0.07 0.16 -0.10 20 3 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1262.6474 1273.5499 1291.3242 Red. masses -- 1.3985 1.4875 1.1256 Frc consts -- 1.3136 1.4215 1.1059 IR Inten -- 0.9352 23.5231 23.3397 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.03 0.05 0.03 -0.06 0.01 0.01 -0.01 2 6 0.03 0.09 -0.06 -0.01 -0.09 0.06 -0.03 0.00 0.01 3 6 -0.05 0.06 0.07 -0.06 -0.03 -0.03 0.01 0.01 -0.01 4 6 -0.01 -0.03 0.01 0.03 0.06 0.03 0.01 -0.01 -0.01 5 6 0.02 -0.03 -0.02 0.00 0.03 -0.03 -0.01 -0.08 0.00 6 6 -0.01 0.03 0.01 0.01 -0.07 -0.01 0.04 0.01 0.03 7 1 -0.31 0.04 0.28 0.01 0.04 0.00 0.00 0.01 0.00 8 1 -0.01 0.05 0.00 -0.07 -0.07 -0.03 0.04 0.10 0.01 9 1 -0.08 0.04 -0.03 -0.02 0.11 0.06 -0.09 0.37 0.38 10 1 -0.14 -0.38 0.14 -0.20 0.24 -0.03 0.06 0.00 -0.01 11 1 0.38 -0.27 -0.13 0.67 0.36 0.10 -0.10 -0.06 -0.03 12 1 0.20 0.03 0.06 -0.19 -0.06 -0.09 -0.03 0.05 0.09 13 1 -0.25 -0.01 -0.11 -0.01 0.06 -0.06 0.25 0.45 -0.23 14 1 0.02 -0.11 -0.03 -0.03 0.11 0.00 -0.05 0.02 -0.40 15 1 0.03 -0.22 -0.04 0.00 0.06 0.02 -0.39 -0.11 -0.04 16 6 0.00 -0.06 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 17 1 -0.06 0.27 0.01 -0.07 0.37 -0.01 0.00 0.03 -0.01 18 6 0.00 -0.01 0.02 -0.04 -0.04 0.06 -0.01 -0.02 0.01 19 1 0.21 0.16 -0.18 0.10 0.08 -0.09 0.03 0.01 -0.03 20 3 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1294.0417 1301.5935 1305.7998 Red. masses -- 1.1472 1.1345 2.0918 Frc consts -- 1.1319 1.1324 2.1015 IR Inten -- 31.9263 19.9445 21.7065 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.01 0.01 -0.01 -0.06 -0.04 0.04 2 6 -0.03 0.00 0.02 -0.03 -0.01 0.01 0.18 0.01 -0.07 3 6 0.03 0.01 -0.01 0.00 0.01 0.00 -0.13 -0.05 0.02 4 6 0.03 -0.06 -0.03 0.04 -0.05 -0.03 0.02 0.01 0.05 5 6 -0.02 -0.02 -0.01 0.01 0.05 0.01 0.02 0.00 -0.01 6 6 -0.04 0.00 -0.03 0.04 -0.01 0.03 -0.01 -0.02 -0.01 7 1 -0.01 0.01 0.01 0.01 0.00 0.00 0.04 -0.04 0.00 8 1 -0.05 0.43 -0.12 -0.06 0.44 -0.12 -0.40 0.21 -0.28 9 1 -0.06 0.15 0.13 0.05 -0.24 -0.25 0.06 0.13 0.18 10 1 0.13 -0.02 -0.01 0.08 0.00 -0.01 -0.42 0.06 0.04 11 1 -0.03 0.00 0.00 0.04 0.01 0.00 0.16 0.09 0.04 12 1 -0.27 0.16 0.37 -0.29 0.16 0.37 -0.31 0.03 0.14 13 1 0.11 0.18 -0.09 -0.17 -0.29 0.15 0.03 0.13 -0.08 14 1 0.08 -0.11 0.44 -0.06 0.07 -0.36 -0.02 0.06 0.00 15 1 0.46 0.05 0.03 -0.35 -0.04 -0.03 -0.01 -0.01 -0.01 16 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.02 0.05 17 1 -0.01 0.08 -0.01 -0.01 0.04 0.00 0.04 -0.32 0.05 18 6 -0.02 -0.02 0.02 -0.01 -0.01 0.00 0.11 0.09 -0.08 19 1 0.05 0.03 -0.04 0.04 0.01 -0.01 -0.24 -0.12 0.15 20 3 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 40 41 42 A A A Frequencies -- 1313.5723 1324.2024 1363.3169 Red. masses -- 1.6405 1.4827 3.2052 Frc consts -- 1.6678 1.5319 3.5100 IR Inten -- 3.9841 4.0399 102.9149 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 0.00 0.00 -0.13 -0.02 0.13 2 6 -0.01 -0.07 -0.01 -0.03 -0.01 -0.01 0.07 0.01 -0.07 3 6 0.06 0.08 -0.01 0.02 -0.01 0.01 -0.04 0.08 0.04 4 6 0.10 0.06 0.07 0.08 -0.01 0.04 0.01 0.01 0.02 5 6 0.09 -0.05 0.07 -0.08 -0.01 -0.06 0.04 -0.02 0.00 6 6 -0.06 0.01 -0.04 -0.03 0.15 0.04 -0.01 0.00 -0.01 7 1 0.00 0.00 0.00 0.02 0.00 -0.03 0.37 -0.06 -0.34 8 1 -0.30 -0.11 -0.19 -0.20 -0.11 -0.13 -0.13 0.00 -0.09 9 1 -0.37 0.03 -0.22 0.30 -0.10 0.11 -0.09 0.04 -0.04 10 1 -0.18 0.10 -0.02 -0.03 0.01 -0.01 -0.01 -0.02 -0.02 11 1 -0.41 -0.20 -0.08 0.10 0.06 0.02 0.33 -0.23 -0.12 12 1 -0.37 -0.16 -0.18 -0.23 -0.15 -0.16 -0.02 -0.01 -0.01 13 1 -0.31 0.08 -0.14 0.31 -0.15 0.18 -0.17 0.01 -0.08 14 1 -0.02 -0.08 -0.05 0.10 -0.51 -0.12 -0.01 0.02 0.00 15 1 -0.01 -0.03 -0.02 0.08 -0.46 -0.09 0.01 0.00 0.00 16 6 -0.01 -0.03 0.02 0.00 0.01 -0.01 0.06 0.24 -0.13 17 1 -0.04 0.13 0.01 0.00 0.00 -0.01 0.18 -0.40 -0.08 18 6 -0.03 0.01 0.00 -0.01 -0.01 0.01 -0.07 -0.23 0.09 19 1 0.08 0.07 -0.06 0.00 -0.01 0.00 0.29 -0.01 -0.10 20 3 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 43 44 45 A A A Frequencies -- 1680.7066 2669.2898 2679.7629 Red. masses -- 8.5158 1.0771 1.0744 Frc consts -- 14.1729 4.5218 4.5459 IR Inten -- 109.4493 1.7383 4.4820 Atom AN X Y Z X Y Z X Y Z 1 6 -0.35 0.38 0.25 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 3 6 0.00 -0.02 0.00 0.00 -0.01 0.01 0.00 0.02 -0.04 4 6 0.01 0.01 0.00 0.01 0.02 -0.03 0.02 0.02 -0.04 5 6 0.00 0.00 0.00 0.02 0.00 -0.04 -0.02 0.00 0.03 6 6 0.00 0.00 0.00 -0.04 -0.01 0.04 -0.01 0.00 0.01 7 1 0.06 0.31 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 -0.01 -0.19 0.04 0.26 -0.25 0.06 0.34 9 1 0.00 0.00 0.00 -0.19 -0.28 0.23 0.15 0.23 -0.19 10 1 0.10 0.15 -0.04 -0.01 -0.01 -0.04 -0.04 -0.08 -0.23 11 1 0.00 0.01 0.02 -0.02 0.09 -0.19 0.05 -0.25 0.54 12 1 -0.02 0.00 0.00 0.04 -0.24 0.13 0.06 -0.33 0.18 13 1 0.01 0.00 0.01 -0.09 0.20 0.29 0.08 -0.18 -0.26 14 1 0.00 0.00 0.00 0.43 0.10 -0.05 0.12 0.02 -0.01 15 1 0.00 0.00 0.00 0.03 0.10 -0.50 0.01 0.03 -0.14 16 6 0.32 -0.45 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.19 0.16 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.01 0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.04 0.13 -0.20 0.00 0.00 0.00 0.00 -0.01 -0.01 20 3 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2690.6321 2698.1001 2705.8526 Red. masses -- 1.0790 1.0826 1.0775 Frc consts -- 4.6023 4.6435 4.6479 IR Inten -- 9.1369 26.1575 24.3539 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 -0.01 -0.01 -0.04 -0.01 -0.02 -0.05 3 6 0.00 0.02 -0.05 0.00 -0.01 0.01 0.00 0.01 -0.02 4 6 -0.01 -0.02 0.04 -0.01 -0.01 0.01 0.01 0.01 -0.03 5 6 0.01 0.00 -0.03 -0.02 0.00 0.04 0.01 0.00 -0.02 6 6 -0.02 -0.01 0.02 -0.03 -0.01 0.03 0.02 0.01 -0.02 7 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.23 -0.05 -0.33 0.08 -0.02 -0.11 -0.14 0.04 0.20 9 1 -0.11 -0.16 0.13 0.18 0.26 -0.22 -0.09 -0.14 0.11 10 1 0.00 0.00 0.01 0.10 0.19 0.55 0.13 0.25 0.72 11 1 0.06 -0.30 0.63 -0.02 0.07 -0.15 0.03 -0.13 0.27 12 1 -0.06 0.33 -0.18 -0.02 0.12 -0.07 0.04 -0.23 0.12 13 1 -0.05 0.12 0.17 0.09 -0.21 -0.30 -0.05 0.11 0.16 14 1 0.22 0.05 -0.02 0.38 0.09 -0.04 -0.24 -0.05 0.03 15 1 0.01 0.04 -0.21 0.01 0.07 -0.36 -0.01 -0.04 0.20 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.02 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 20 3 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2749.4789 2751.0652 2752.1099 Red. masses -- 1.0457 1.0471 1.0505 Frc consts -- 4.6576 4.6692 4.6879 IR Inten -- 21.9515 31.0504 5.5051 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 0.01 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 -0.01 0.01 0.00 0.02 -0.03 -0.01 0.03 -0.04 -0.01 5 6 0.00 0.00 -0.01 -0.01 -0.05 -0.01 0.00 0.03 0.01 6 6 -0.04 0.00 -0.04 0.00 -0.01 0.00 -0.01 0.00 -0.01 7 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 0.07 -0.01 -0.10 -0.20 0.03 0.30 -0.31 0.04 0.46 9 1 0.03 0.03 -0.03 0.27 0.36 -0.35 -0.17 -0.23 0.23 10 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 11 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.02 -0.16 0.10 -0.04 0.33 -0.21 -0.06 0.50 -0.31 13 1 -0.03 0.05 0.08 -0.17 0.31 0.50 0.10 -0.19 -0.31 14 1 0.67 0.16 -0.12 0.02 0.00 0.00 0.14 0.03 -0.03 15 1 -0.08 -0.14 0.65 0.00 0.00 0.02 -0.02 -0.04 0.19 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 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 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 20 3 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2766.4650 2791.8634 2804.2385 Red. masses -- 1.0741 1.0716 1.0806 Frc consts -- 4.8433 4.9214 5.0064 IR Inten -- 22.9034 82.4913 63.6255 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.08 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.15 -0.03 0.00 -0.21 0.04 -0.02 0.94 -0.19 8 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 13 1 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.05 0.01 -0.05 0.00 0.01 0.00 -0.01 0.00 0.01 17 1 -0.67 -0.14 0.70 0.03 0.01 -0.03 0.11 0.02 -0.11 18 6 0.00 0.01 0.00 -0.01 0.06 0.04 0.00 0.02 0.01 19 1 0.01 -0.06 -0.04 0.17 -0.81 -0.51 0.04 -0.17 -0.11 20 3 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 3 and mass 7.01600 Molecular mass: 114.10208 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 578.548951072.122351302.09205 X 0.99925 0.02168 -0.03204 Y -0.02073 0.99934 0.02979 Z 0.03267 -0.02910 0.99904 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14971 0.08079 0.06652 Rotational constants (GHZ): 3.11943 1.68334 1.38603 Zero-point vibrational energy 422310.1 (Joules/Mol) 100.93453 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.54 123.38 205.06 285.85 429.52 (Kelvin) 547.54 706.85 764.40 869.22 1009.52 1048.09 1115.40 1141.75 1165.04 1225.36 1280.43 1338.09 1386.23 1442.18 1448.00 1493.56 1522.97 1588.37 1603.69 1622.72 1626.17 1632.88 1636.60 1706.24 1716.57 1727.96 1744.99 1798.17 1816.67 1832.35 1857.93 1861.84 1872.70 1878.75 1889.94 1905.23 1961.51 2418.16 3840.51 3855.58 3871.21 3881.96 3893.11 3955.88 3958.16 3959.67 3980.32 4016.86 4034.67 Zero-point correction= 0.160849 (Hartree/Particle) Thermal correction to Energy= 0.168936 Thermal correction to Enthalpy= 0.169880 Thermal correction to Gibbs Free Energy= 0.127863 Sum of electronic and zero-point Energies= 0.191012 Sum of electronic and thermal Energies= 0.199098 Sum of electronic and thermal Enthalpies= 0.200043 Sum of electronic and thermal Free Energies= 0.158026 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 106.009 31.185 88.431 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.111 Rotational 0.889 2.981 28.181 Vibrational 104.231 25.224 20.138 Vibration 1 0.597 1.973 4.407 Vibration 2 0.601 1.959 3.755 Vibration 3 0.616 1.911 2.770 Vibration 4 0.637 1.842 2.145 Vibration 5 0.692 1.676 1.425 Vibration 6 0.750 1.512 1.037 Vibration 7 0.847 1.269 0.680 Vibration 8 0.886 1.181 0.584 Vibration 9 0.963 1.023 0.443 Q Log10(Q) Ln(Q) Total Bot 0.153849D-58 -58.812905 -135.421718 Total V=0 0.148777D+16 15.172535 34.936052 Vib (Bot) 0.998252D-72 -72.000760 -165.787876 Vib (Bot) 1 0.335509D+01 0.525704 1.210479 Vib (Bot) 2 0.239942D+01 0.380106 0.875227 Vib (Bot) 3 0.142572D+01 0.154035 0.354680 Vib (Bot) 4 0.100411D+01 0.001781 0.004101 Vib (Bot) 5 0.637560D+00 -0.195479 -0.450107 Vib (Bot) 6 0.474923D+00 -0.323377 -0.744602 Vib (Bot) 7 0.337115D+00 -0.472222 -1.087332 Vib (Bot) 8 0.300662D+00 -0.521922 -1.201769 Vib (Bot) 9 0.246108D+00 -0.608875 -1.401986 Vib (V=0) 0.965338D+02 1.984680 4.569894 Vib (V=0) 1 0.389214D+01 0.590189 1.358960 Vib (V=0) 2 0.295096D+01 0.469964 1.082132 Vib (V=0) 3 0.201086D+01 0.303381 0.698561 Vib (V=0) 4 0.162171D+01 0.209974 0.483482 Vib (V=0) 5 0.131024D+01 0.117350 0.270207 Vib (V=0) 6 0.118960D+01 0.075402 0.173619 Vib (V=0) 7 0.110303D+01 0.042588 0.098062 Vib (V=0) 8 0.108344D+01 0.034803 0.080137 Vib (V=0) 9 0.105729D+01 0.024193 0.055706 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.479066D+08 7.680396 17.684764 Rotational 0.321706D+06 5.507459 12.681394 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010842 -0.000002143 0.000009915 2 6 0.000012186 0.000001184 -0.000013057 3 6 -0.000027473 -0.000013528 0.000026668 4 6 -0.000018169 -0.000014939 -0.000020746 5 6 0.000025650 0.000010704 -0.000003386 6 6 0.000021220 0.000011903 0.000006179 7 1 0.000002764 0.000003235 -0.000001664 8 1 0.000005904 0.000003738 0.000010735 9 1 -0.000003147 -0.000003243 -0.000003255 10 1 -0.000005780 -0.000007282 0.000005333 11 1 0.000004454 -0.000000778 -0.000002716 12 1 0.000003549 0.000007612 0.000009561 13 1 0.000000141 0.000004057 -0.000004208 14 1 -0.000005170 -0.000003105 -0.000003805 15 1 -0.000005379 -0.000000414 -0.000002461 16 6 -0.000000192 0.000004374 0.000009468 17 1 0.000001563 -0.000000855 0.000000375 18 6 0.000030708 0.000002124 -0.000058084 19 1 -0.000018624 -0.000007157 0.000021243 20 3 -0.000013364 0.000004513 0.000013903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058084 RMS 0.000013480 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028477 RMS 0.000004737 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 --- 0.00038 0.00152 0.00427 0.01024 0.01605 Eigenvalues --- 0.01647 0.01793 0.01924 0.02758 0.03071 Eigenvalues --- 0.03118 0.03163 0.03227 0.03520 0.03854 Eigenvalues --- 0.03991 0.04083 0.04473 0.04585 0.05232 Eigenvalues --- 0.05567 0.05954 0.06224 0.06429 0.06900 Eigenvalues --- 0.07501 0.07959 0.09221 0.09247 0.09914 Eigenvalues --- 0.12259 0.13661 0.14550 0.16859 0.21215 Eigenvalues --- 0.23872 0.24692 0.25319 0.25529 0.25530 Eigenvalues --- 0.25586 0.26021 0.26649 0.27124 0.27640 Eigenvalues --- 0.28575 0.29958 0.31202 0.33035 0.34839 Eigenvalues --- 0.35605 0.39873 0.43869 0.63855 Angle between quadratic step and forces= 80.28 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00074258 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86002 0.00000 0.00000 -0.00001 -0.00001 2.86001 R2 2.01602 0.00000 0.00000 -0.00001 -0.00001 2.01601 R3 2.55969 0.00000 0.00000 0.00001 0.00001 2.55970 R4 2.98695 0.00000 0.00000 0.00004 0.00004 2.98699 R5 2.91062 0.00000 0.00000 0.00000 0.00000 2.91061 R6 2.09161 0.00001 0.00000 0.00003 0.00003 2.09164 R7 2.92775 0.00003 0.00000 0.00013 0.00013 2.92788 R8 2.09304 0.00000 0.00000 -0.00002 -0.00002 2.09302 R9 2.86835 0.00001 0.00000 -0.00003 -0.00003 2.86832 R10 2.90791 0.00001 0.00000 0.00003 0.00003 2.90794 R11 2.08231 0.00001 0.00000 0.00006 0.00006 2.08237 R12 2.08157 -0.00001 0.00000 -0.00008 -0.00008 2.08149 R13 2.90928 0.00000 0.00000 -0.00002 -0.00002 2.90926 R14 2.07946 -0.00001 0.00000 -0.00003 -0.00003 2.07943 R15 2.08255 0.00001 0.00000 -0.00001 -0.00001 2.08254 R16 2.07897 -0.00001 0.00000 -0.00006 -0.00006 2.07891 R17 2.08774 0.00000 0.00000 0.00003 0.00003 2.08777 R18 2.04138 0.00000 0.00000 0.00000 0.00000 2.04138 R19 2.74112 -0.00001 0.00000 -0.00008 -0.00008 2.74103 R20 2.02507 -0.00001 0.00000 -0.00007 -0.00007 2.02500 R21 3.87385 0.00002 0.00000 0.00022 0.00022 3.87407 A1 2.11247 0.00000 0.00000 -0.00001 -0.00001 2.11246 A2 1.92713 0.00000 0.00000 0.00000 0.00000 1.92714 A3 2.24181 0.00000 0.00000 0.00000 0.00000 2.24181 A4 1.81137 0.00000 0.00000 0.00001 0.00001 1.81138 A5 1.98239 0.00000 0.00000 0.00003 0.00003 1.98242 A6 1.93159 0.00000 0.00000 -0.00005 -0.00005 1.93154 A7 1.86367 0.00000 0.00000 -0.00007 -0.00007 1.86360 A8 1.94766 0.00000 0.00000 0.00004 0.00004 1.94770 A9 1.92378 0.00000 0.00000 0.00004 0.00004 1.92383 A10 1.85805 0.00000 0.00000 -0.00004 -0.00004 1.85801 A11 1.93333 0.00000 0.00000 0.00002 0.00002 1.93335 A12 1.82070 0.00000 0.00000 0.00000 0.00000 1.82070 A13 1.88689 0.00000 0.00000 -0.00006 -0.00006 1.88683 A14 1.99873 0.00000 0.00000 0.00002 0.00002 1.99875 A15 1.96274 0.00000 0.00000 0.00006 0.00006 1.96280 A16 1.85855 0.00001 0.00000 -0.00013 -0.00013 1.85842 A17 1.92811 0.00000 0.00000 -0.00007 -0.00007 1.92804 A18 1.94332 0.00000 0.00000 0.00013 0.00013 1.94344 A19 1.93155 0.00000 0.00000 -0.00009 -0.00009 1.93146 A20 1.94106 0.00000 0.00000 0.00010 0.00010 1.94115 A21 1.86244 0.00000 0.00000 0.00006 0.00006 1.86250 A22 1.87890 0.00000 0.00000 -0.00014 -0.00014 1.87876 A23 1.93051 0.00000 0.00000 -0.00003 -0.00003 1.93048 A24 1.92983 0.00000 0.00000 0.00005 0.00005 1.92989 A25 1.93446 0.00000 0.00000 0.00000 0.00000 1.93446 A26 1.92991 0.00000 0.00000 0.00007 0.00007 1.92998 A27 1.86096 0.00000 0.00000 0.00005 0.00005 1.86101 A28 1.87208 0.00000 0.00000 -0.00020 -0.00020 1.87188 A29 1.94719 0.00000 0.00000 0.00010 0.00011 1.94729 A30 1.91561 0.00000 0.00000 -0.00007 -0.00007 1.91554 A31 1.94845 0.00000 0.00000 0.00015 0.00015 1.94860 A32 1.91594 0.00000 0.00000 -0.00006 -0.00006 1.91588 A33 1.86490 0.00000 0.00000 0.00007 0.00007 1.86497 A34 2.18777 0.00000 0.00000 -0.00003 -0.00003 2.18774 A35 1.96665 0.00000 0.00000 0.00001 0.00001 1.96666 A36 2.12843 0.00000 0.00000 0.00002 0.00002 2.12845 A37 1.85953 0.00000 0.00000 0.00006 0.00006 1.85959 A38 2.05702 0.00001 0.00000 0.00021 0.00021 2.05724 A39 1.77578 0.00000 0.00000 -0.00003 -0.00003 1.77575 A40 2.09848 0.00000 0.00000 0.00021 0.00021 2.09869 A41 1.65047 0.00000 0.00000 0.00004 0.00004 1.65051 A42 1.95503 -0.00001 0.00000 -0.00060 -0.00060 1.95443 D1 3.01321 0.00000 0.00000 0.00010 0.00010 3.01331 D2 0.99632 0.00000 0.00000 0.00016 0.00016 0.99649 D3 -1.17839 0.00000 0.00000 0.00012 0.00012 -1.17827 D4 -0.06955 0.00000 0.00000 0.00024 0.00024 -0.06931 D5 -2.08645 0.00000 0.00000 0.00031 0.00031 -2.08614 D6 2.02203 0.00000 0.00000 0.00027 0.00027 2.02229 D7 3.06625 0.00000 0.00000 -0.00005 -0.00005 3.06619 D8 -0.10300 0.00000 0.00000 -0.00005 -0.00005 -0.10305 D9 -0.01098 0.00000 0.00000 0.00010 0.00010 -0.01088 D10 3.10296 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File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 19 12:58:07 2017.