Entering Link 1 = C:\G09W\l1.exe PID= 2832. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 07-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\Module 3\Diels Al der\ENDO_OPTFREQ_PRODUCT.chk -------------------------------- # opt freq am1 geom=connectivity -------------------------------- 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=700000,71=1/1,2,3; 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=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=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=15/3(-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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.36379 1.14244 -0.21934 C 0.0035 0.77456 -0.76541 C 0.00331 -0.77408 -0.76592 C 1.36342 -1.14262 -0.21981 O 2.11986 -0.00027 0.05854 H -0.09202 1.18312 -1.80509 H -0.09209 -1.18193 -1.80588 O 1.91376 -2.20964 -0.00411 O 1.91454 2.2092 -0.00338 C -2.45013 0.76376 -0.54021 C -2.45035 -0.76256 -0.54093 C -1.15642 -1.28956 0.09904 C -1.04633 -0.67245 1.46483 C -1.04605 0.67149 1.46537 C -1.15596 1.28976 0.10009 H -2.53534 1.15477 -1.58551 H -3.326 -1.15062 0.03831 H -1.14673 -2.40702 0.13696 H -0.98026 -1.31625 2.34649 H -0.97971 1.31454 2.34756 H -1.14585 2.40718 0.13894 H -2.53554 -1.15256 -1.58661 H -3.32559 1.15153 0.03951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5113 estimate D2E/DX2 ! ! R2 R(1,5) 1.3981 estimate D2E/DX2 ! ! R3 R(1,9) 1.2198 estimate D2E/DX2 ! ! R4 R(2,3) 1.5486 estimate D2E/DX2 ! ! R5 R(2,6) 1.1211 estimate D2E/DX2 ! ! R6 R(2,15) 1.5359 estimate D2E/DX2 ! ! R7 R(3,4) 1.5113 estimate D2E/DX2 ! ! R8 R(3,7) 1.1211 estimate D2E/DX2 ! ! R9 R(3,12) 1.5359 estimate D2E/DX2 ! ! R10 R(4,5) 1.3981 estimate D2E/DX2 ! ! R11 R(4,8) 1.2198 estimate D2E/DX2 ! ! R12 R(10,11) 1.5263 estimate D2E/DX2 ! ! R13 R(10,15) 1.5367 estimate D2E/DX2 ! ! R14 R(10,16) 1.1193 estimate D2E/DX2 ! ! R15 R(10,23) 1.1193 estimate D2E/DX2 ! ! R16 R(11,12) 1.5367 estimate D2E/DX2 ! ! R17 R(11,17) 1.1193 estimate D2E/DX2 ! ! R18 R(11,22) 1.1193 estimate D2E/DX2 ! ! R19 R(12,13) 1.5028 estimate D2E/DX2 ! ! R20 R(12,18) 1.1181 estimate D2E/DX2 ! ! R21 R(13,14) 1.3439 estimate D2E/DX2 ! ! R22 R(13,19) 1.0937 estimate D2E/DX2 ! ! R23 R(14,15) 1.5028 estimate D2E/DX2 ! ! R24 R(14,20) 1.0937 estimate D2E/DX2 ! ! R25 R(15,21) 1.1181 estimate D2E/DX2 ! ! A1 A(2,1,5) 111.0771 estimate D2E/DX2 ! ! A2 A(2,1,9) 133.0979 estimate D2E/DX2 ! ! A3 A(5,1,9) 115.8129 estimate D2E/DX2 ! ! A4 A(1,2,3) 104.1018 estimate D2E/DX2 ! ! A5 A(1,2,6) 108.8478 estimate D2E/DX2 ! ! A6 A(1,2,15) 113.2179 estimate D2E/DX2 ! ! A7 A(3,2,6) 111.3519 estimate D2E/DX2 ! ! A8 A(3,2,15) 109.6054 estimate D2E/DX2 ! ! A9 A(6,2,15) 109.6352 estimate D2E/DX2 ! ! A10 A(2,3,4) 104.1013 estimate D2E/DX2 ! ! A11 A(2,3,7) 111.3518 estimate D2E/DX2 ! ! A12 A(2,3,12) 109.6055 estimate D2E/DX2 ! ! A13 A(4,3,7) 108.848 estimate D2E/DX2 ! ! A14 A(4,3,12) 113.2172 estimate D2E/DX2 ! ! A15 A(7,3,12) 109.6361 estimate D2E/DX2 ! ! A16 A(3,4,5) 111.077 estimate D2E/DX2 ! ! A17 A(3,4,8) 133.0986 estimate D2E/DX2 ! ! A18 A(5,4,8) 115.8123 estimate D2E/DX2 ! ! A19 A(1,5,4) 109.6131 estimate D2E/DX2 ! ! A20 A(11,10,15) 110.0357 estimate D2E/DX2 ! ! A21 A(11,10,16) 110.4195 estimate D2E/DX2 ! ! A22 A(11,10,23) 110.2773 estimate D2E/DX2 ! ! A23 A(15,10,16) 109.4911 estimate D2E/DX2 ! ! A24 A(15,10,23) 108.9236 estimate D2E/DX2 ! ! A25 A(16,10,23) 107.6448 estimate D2E/DX2 ! ! A26 A(10,11,12) 110.0366 estimate D2E/DX2 ! ! A27 A(10,11,17) 110.2771 estimate D2E/DX2 ! ! A28 A(10,11,22) 110.4192 estimate D2E/DX2 ! ! A29 A(12,11,17) 108.9237 estimate D2E/DX2 ! ! A30 A(12,11,22) 109.4905 estimate D2E/DX2 ! ! A31 A(17,11,22) 107.6448 estimate D2E/DX2 ! ! A32 A(3,12,11) 106.6286 estimate D2E/DX2 ! ! A33 A(3,12,13) 108.5839 estimate D2E/DX2 ! ! A34 A(3,12,18) 110.364 estimate D2E/DX2 ! ! A35 A(11,12,13) 107.418 estimate D2E/DX2 ! ! A36 A(11,12,18) 111.3555 estimate D2E/DX2 ! ! A37 A(13,12,18) 112.2678 estimate D2E/DX2 ! ! A38 A(12,13,14) 114.2696 estimate D2E/DX2 ! ! A39 A(12,13,19) 119.6927 estimate D2E/DX2 ! ! A40 A(14,13,19) 126.0369 estimate D2E/DX2 ! ! A41 A(13,14,15) 114.2702 estimate D2E/DX2 ! ! A42 A(13,14,20) 126.0365 estimate D2E/DX2 ! ! A43 A(15,14,20) 119.6926 estimate D2E/DX2 ! ! A44 A(2,15,10) 106.6272 estimate D2E/DX2 ! ! A45 A(2,15,14) 108.5872 estimate D2E/DX2 ! ! A46 A(2,15,21) 110.3639 estimate D2E/DX2 ! ! A47 A(10,15,14) 107.4161 estimate D2E/DX2 ! ! A48 A(10,15,21) 111.3559 estimate D2E/DX2 ! ! A49 A(14,15,21) 112.2676 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 1.03 estimate D2E/DX2 ! ! D2 D(5,1,2,6) -117.8144 estimate D2E/DX2 ! ! D3 D(5,1,2,15) 119.9913 estimate D2E/DX2 ! ! D4 D(9,1,2,3) 179.6781 estimate D2E/DX2 ! ! D5 D(9,1,2,6) 60.8337 estimate D2E/DX2 ! ! D6 D(9,1,2,15) -61.3605 estimate D2E/DX2 ! ! D7 D(2,1,5,4) -1.7461 estimate D2E/DX2 ! ! D8 D(9,1,5,4) 179.3504 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0114 estimate D2E/DX2 ! ! D10 D(1,2,3,7) -117.108 estimate D2E/DX2 ! ! D11 D(1,2,3,12) 121.408 estimate D2E/DX2 ! ! D12 D(6,2,3,4) 117.1309 estimate D2E/DX2 ! ! D13 D(6,2,3,7) 0.0115 estimate D2E/DX2 ! ! D14 D(6,2,3,12) -121.4724 estimate D2E/DX2 ! ! D15 D(15,2,3,4) -121.3863 estimate D2E/DX2 ! ! D16 D(15,2,3,7) 121.4943 estimate D2E/DX2 ! ! D17 D(15,2,3,12) 0.0104 estimate D2E/DX2 ! ! D18 D(1,2,15,10) -176.6687 estimate D2E/DX2 ! ! D19 D(1,2,15,14) -61.202 estimate D2E/DX2 ! ! D20 D(1,2,15,21) 62.2515 estimate D2E/DX2 ! ! D21 D(3,2,15,10) -60.9325 estimate D2E/DX2 ! ! D22 D(3,2,15,14) 54.5342 estimate D2E/DX2 ! ! D23 D(3,2,15,21) 177.9877 estimate D2E/DX2 ! ! D24 D(6,2,15,10) 61.5773 estimate D2E/DX2 ! ! D25 D(6,2,15,14) 177.044 estimate D2E/DX2 ! ! D26 D(6,2,15,21) -59.5025 estimate D2E/DX2 ! ! D27 D(2,3,4,5) -1.0498 estimate D2E/DX2 ! ! D28 D(2,3,4,8) -179.7003 estimate D2E/DX2 ! ! D29 D(7,3,4,5) 117.7943 estimate D2E/DX2 ! ! D30 D(7,3,4,8) -60.8562 estimate D2E/DX2 ! ! D31 D(12,3,4,5) -120.0105 estimate D2E/DX2 ! ! D32 D(12,3,4,8) 61.3389 estimate D2E/DX2 ! ! D33 D(2,3,12,11) 60.9187 estimate D2E/DX2 ! ! D34 D(2,3,12,13) -54.5492 estimate D2E/DX2 ! ! D35 D(2,3,12,18) -178.0009 estimate D2E/DX2 ! ! D36 D(4,3,12,11) 176.6539 estimate D2E/DX2 ! ! D37 D(4,3,12,13) 61.186 estimate D2E/DX2 ! ! D38 D(4,3,12,18) -62.2657 estimate D2E/DX2 ! ! D39 D(7,3,12,11) -61.5916 estimate D2E/DX2 ! ! D40 D(7,3,12,13) -177.0596 estimate D2E/DX2 ! ! D41 D(7,3,12,18) 59.4888 estimate D2E/DX2 ! ! D42 D(3,4,5,1) 1.7541 estimate D2E/DX2 ! ! D43 D(8,4,5,1) -179.3404 estimate D2E/DX2 ! ! D44 D(15,10,11,12) 0.0072 estimate D2E/DX2 ! ! D45 D(15,10,11,17) 120.1892 estimate D2E/DX2 ! ! D46 D(15,10,11,22) -120.972 estimate D2E/DX2 ! ! D47 D(16,10,11,12) 120.9866 estimate D2E/DX2 ! ! D48 D(16,10,11,17) -118.8314 estimate D2E/DX2 ! ! D49 D(16,10,11,22) 0.0075 estimate D2E/DX2 ! ! D50 D(23,10,11,12) -120.1742 estimate D2E/DX2 ! ! D51 D(23,10,11,17) 0.0078 estimate D2E/DX2 ! ! D52 D(23,10,11,22) 118.8466 estimate D2E/DX2 ! ! D53 D(11,10,15,2) 61.2027 estimate D2E/DX2 ! ! D54 D(11,10,15,14) -55.0491 estimate D2E/DX2 ! ! D55 D(11,10,15,21) -178.3526 estimate D2E/DX2 ! ! D56 D(16,10,15,2) -60.3321 estimate D2E/DX2 ! ! D57 D(16,10,15,14) -176.5839 estimate D2E/DX2 ! ! D58 D(16,10,15,21) 60.1126 estimate D2E/DX2 ! ! D59 D(23,10,15,2) -177.8004 estimate D2E/DX2 ! ! D60 D(23,10,15,14) 65.9478 estimate D2E/DX2 ! ! D61 D(23,10,15,21) -57.3557 estimate D2E/DX2 ! ! D62 D(10,11,12,3) -61.2102 estimate D2E/DX2 ! ! D63 D(10,11,12,13) 55.0393 estimate D2E/DX2 ! ! D64 D(10,11,12,18) 178.3441 estimate D2E/DX2 ! ! D65 D(17,11,12,3) 177.7925 estimate D2E/DX2 ! ! D66 D(17,11,12,13) -65.9579 estimate D2E/DX2 ! ! D67 D(17,11,12,18) 57.3468 estimate D2E/DX2 ! ! D68 D(22,11,12,3) 60.3244 estimate D2E/DX2 ! ! D69 D(22,11,12,13) 176.574 estimate D2E/DX2 ! ! D70 D(22,11,12,18) -60.1212 estimate D2E/DX2 ! ! D71 D(3,12,13,14) 57.3203 estimate D2E/DX2 ! ! D72 D(3,12,13,19) -122.9694 estimate D2E/DX2 ! ! D73 D(11,12,13,14) -57.6343 estimate D2E/DX2 ! ! D74 D(11,12,13,19) 122.0761 estimate D2E/DX2 ! ! D75 D(18,12,13,14) 179.6226 estimate D2E/DX2 ! ! D76 D(18,12,13,19) -0.667 estimate D2E/DX2 ! ! D77 D(12,13,14,15) 0.0032 estimate D2E/DX2 ! ! D78 D(12,13,14,20) 179.689 estimate D2E/DX2 ! ! D79 D(19,13,14,15) -179.6857 estimate D2E/DX2 ! ! D80 D(19,13,14,20) 0.0002 estimate D2E/DX2 ! ! D81 D(13,14,15,2) -57.3212 estimate D2E/DX2 ! ! D82 D(13,14,15,10) 57.6324 estimate D2E/DX2 ! ! D83 D(13,14,15,21) -179.6254 estimate D2E/DX2 ! ! D84 D(20,14,15,2) 122.9713 estimate D2E/DX2 ! ! D85 D(20,14,15,10) -122.0751 estimate D2E/DX2 ! ! D86 D(20,14,15,21) 0.667 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.363791 1.142435 -0.219337 2 6 0 0.003496 0.774561 -0.765413 3 6 0 0.003311 -0.774077 -0.765918 4 6 0 1.363417 -1.142620 -0.219809 5 8 0 2.119858 -0.000272 0.058535 6 1 0 -0.092015 1.183115 -1.805092 7 1 0 -0.092088 -1.181928 -1.805882 8 8 0 1.913758 -2.209641 -0.004112 9 8 0 1.914537 2.209195 -0.003382 10 6 0 -2.450126 0.763757 -0.540208 11 6 0 -2.450347 -0.762561 -0.540925 12 6 0 -1.156421 -1.289564 0.099037 13 6 0 -1.046330 -0.672452 1.464825 14 6 0 -1.046050 0.671486 1.465368 15 6 0 -1.155959 1.289760 0.100090 16 1 0 -2.535338 1.154770 -1.585509 17 1 0 -3.326003 -1.150619 0.038309 18 1 0 -1.146726 -2.407016 0.136962 19 1 0 -0.980264 -1.316250 2.346488 20 1 0 -0.979713 1.314538 2.347556 21 1 0 -1.145846 2.407177 0.138936 22 1 0 -2.535536 -1.152562 -1.586606 23 1 0 -3.325591 1.151528 0.039509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511269 0.000000 3 C 2.413022 1.548638 0.000000 4 C 2.285055 2.413017 1.511273 0.000000 5 O 1.398081 2.399634 2.399639 1.398083 0.000000 6 H 2.153055 1.121147 2.218010 3.168667 3.125043 7 H 3.168497 2.218008 1.121146 2.153060 3.124911 8 O 3.403704 3.624106 2.508187 1.219809 2.219845 9 O 1.219809 2.508175 3.624108 3.403709 2.219850 10 C 3.846078 2.463959 2.904347 4.275516 4.671936 11 C 4.275521 2.904218 2.463979 3.846083 4.671960 12 C 3.516738 2.520574 1.535856 2.544177 3.521068 13 C 3.455271 2.858311 2.467446 2.977571 3.529054 14 C 2.977811 2.467500 2.858225 3.454900 3.528939 15 C 2.544185 1.535859 2.520575 3.516541 3.520921 16 H 4.131560 2.694957 3.291948 4.726884 5.070291 17 H 5.226724 3.929103 3.445707 4.696525 5.566068 18 H 4.362138 3.501389 2.191864 2.833161 4.058219 19 H 4.257133 3.875978 3.308843 3.479780 4.071521 20 H 3.480024 3.308905 3.875870 4.256671 4.071324 21 H 2.833057 2.191864 3.501385 4.361898 4.057967 22 H 4.726646 3.291632 2.694907 4.131594 5.070203 23 H 4.696529 3.445696 3.929155 5.226582 5.565961 6 7 8 9 10 6 H 0.000000 7 H 2.365043 0.000000 8 O 4.333295 2.885479 0.000000 9 O 2.885351 4.333043 4.418836 0.000000 10 C 2.708594 3.308771 5.307728 4.629012 0.000000 11 C 3.308399 2.708758 4.628998 5.307777 1.526318 12 C 3.297394 2.184744 3.206740 4.656457 2.509668 13 C 3.878944 3.444948 3.644564 4.384775 2.837868 14 C 3.444975 3.878951 4.384145 3.645113 2.449955 15 C 2.184735 3.297543 4.656160 3.206870 1.536727 16 H 2.453334 3.387948 5.797804 4.839042 1.119288 17 H 4.393532 3.722933 5.345879 6.225219 2.183272 18 H 4.215807 2.527399 3.070085 5.540797 3.494454 19 H 4.926604 4.248420 3.833905 5.131328 3.849667 20 H 4.248502 4.926588 5.130532 3.834580 3.287044 21 H 2.527476 4.215969 5.540456 3.070081 2.205269 22 H 3.387317 2.453443 4.839207 5.797513 2.185068 23 H 3.722844 4.393862 6.224961 5.345974 1.119320 11 12 13 14 15 11 C 0.000000 12 C 1.536726 0.000000 13 C 2.449983 1.502772 0.000000 14 C 2.837913 2.392647 1.343938 0.000000 15 C 2.509654 2.579324 2.392655 1.502773 0.000000 16 H 2.185071 3.273206 3.854922 3.429197 2.182236 17 H 1.119319 2.174875 2.731392 3.248807 3.266245 18 H 2.205264 1.118137 2.186781 3.354396 3.696971 19 H 3.287076 2.254502 1.093696 2.175269 3.445063 20 H 3.849731 3.445056 2.175266 1.093697 2.254502 21 H 3.494449 3.696971 3.354400 2.186779 1.118138 22 H 1.119288 2.182228 3.429209 3.854901 3.273089 23 H 2.183276 3.266156 3.248609 2.731267 2.174875 16 17 18 19 20 16 H 0.000000 17 H 2.928610 0.000000 18 H 4.193026 2.517442 0.000000 19 H 4.897427 3.295090 2.469714 0.000000 20 H 4.232552 4.112748 4.331811 2.630788 0.000000 21 H 2.544194 4.173862 4.814193 4.331814 2.469709 22 H 2.307332 1.806984 2.544236 4.232599 4.897428 23 H 1.806985 2.302147 4.173750 4.112498 3.294965 21 22 23 21 H 0.000000 22 H 4.192908 0.000000 23 H 2.517504 2.928697 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.452332 -1.142484 -0.184672 2 6 0 -0.101956 -0.774415 -0.754709 3 6 0 -0.101883 0.774223 -0.754933 4 6 0 -1.452119 1.142571 -0.184731 5 8 0 -2.203431 0.000120 0.106769 6 1 0 -0.024863 -1.182773 -1.795992 7 1 0 -0.024962 1.182270 -1.796349 8 8 0 -1.998621 2.209514 0.040884 9 8 0 -1.999092 -2.209322 0.040817 10 6 0 2.355272 -0.763480 -0.573033 11 6 0 2.355378 0.762838 -0.573474 12 6 0 1.072965 1.289634 0.089422 13 6 0 0.987145 0.672265 1.456834 14 6 0 0.986964 -0.671673 1.457135 15 6 0 1.072694 -1.289690 0.090010 16 1 0 2.421967 -1.154296 -1.619752 17 1 0 3.241139 1.150852 -0.009783 18 1 0 1.063869 2.407078 0.127718 19 1 0 0.936675 1.315898 2.339648 20 1 0 0.936319 -1.314890 2.340243 21 1 0 1.063346 -2.407115 0.128824 22 1 0 2.421991 1.153036 -1.620429 23 1 0 3.240902 -1.151295 -0.008998 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3075148 0.8822320 0.6595743 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1892227641 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160167163349 A.U. after 15 cycles Convg = 0.3351D-08 -V/T = 0.9966 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.59091 -1.48389 -1.45151 -1.37191 -1.21477 Alpha occ. eigenvalues -- -1.21127 -1.18017 -0.97674 -0.89904 -0.86084 Alpha occ. eigenvalues -- -0.84852 -0.79915 -0.69272 -0.68455 -0.66527 Alpha occ. eigenvalues -- -0.64924 -0.62801 -0.60257 -0.58594 -0.56478 Alpha occ. eigenvalues -- -0.55551 -0.54856 -0.53322 -0.51257 -0.51238 Alpha occ. eigenvalues -- -0.51030 -0.48055 -0.46133 -0.45790 -0.44357 Alpha occ. eigenvalues -- -0.42681 -0.42460 -0.42097 -0.38709 Alpha virt. eigenvalues -- 0.01080 0.01956 0.03642 0.05676 0.07832 Alpha virt. eigenvalues -- 0.09020 0.09333 0.09994 0.11510 0.11968 Alpha virt. eigenvalues -- 0.12370 0.12460 0.12556 0.12973 0.13517 Alpha virt. eigenvalues -- 0.13813 0.14449 0.14626 0.15560 0.15691 Alpha virt. eigenvalues -- 0.16058 0.16388 0.16520 0.18181 0.18995 Alpha virt. eigenvalues -- 0.19507 0.22194 0.22603 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.693007 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.137536 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.137533 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.693007 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.245413 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859661 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859663 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.255001 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.255003 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.155920 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.155920 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.067505 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.167362 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.167366 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.067506 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.913097 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.902577 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876622 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.849000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.849002 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.876622 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.913099 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.902577 Mulliken atomic charges: 1 1 C 0.306993 2 C -0.137536 3 C -0.137533 4 C 0.306993 5 O -0.245413 6 H 0.140339 7 H 0.140337 8 O -0.255001 9 O -0.255003 10 C -0.155920 11 C -0.155920 12 C -0.067505 13 C -0.167362 14 C -0.167366 15 C -0.067506 16 H 0.086903 17 H 0.097423 18 H 0.123378 19 H 0.151000 20 H 0.150998 21 H 0.123378 22 H 0.086901 23 H 0.097423 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.306993 2 C 0.002802 3 C 0.002804 4 C 0.306993 5 O -0.245413 8 O -0.255001 9 O -0.255003 10 C 0.028406 11 C 0.028404 12 C 0.055873 13 C -0.016362 14 C -0.016368 15 C 0.055872 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2903 Y= -0.0004 Z= -1.7694 Tot= 5.5784 N-N= 4.731892227641D+02 E-N=-8.480626556465D+02 KE=-4.736182338319D+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 0.000067032 0.000018991 0.000013681 2 6 0.000021685 -0.000002093 0.000086999 3 6 0.000021598 0.000002036 0.000087217 4 6 0.000067481 -0.000020055 0.000012685 5 8 -0.000007867 0.000000108 -0.000100026 6 1 0.000001918 -0.000000975 0.000007278 7 1 0.000001859 0.000000875 0.000007161 8 8 0.000046995 0.000048146 -0.000097277 9 8 0.000046636 -0.000048371 -0.000093811 10 6 0.000017172 0.000009731 -0.000026944 11 6 0.000017807 -0.000010303 -0.000025351 12 6 -0.000040367 0.000016635 0.000057190 13 6 -0.000114470 -0.000016621 0.000028053 14 6 -0.000114691 0.000018343 0.000027954 15 6 -0.000040081 -0.000015764 0.000055885 16 1 0.000007531 -0.000004787 0.000016694 17 1 0.000015596 0.000004414 -0.000016873 18 1 -0.000002576 0.000002241 0.000004115 19 1 -0.000016954 0.000013345 -0.000023436 20 1 -0.000017134 -0.000013293 -0.000024039 21 1 -0.000002682 -0.000002380 0.000003803 22 1 0.000007531 0.000004400 0.000016457 23 1 0.000015982 -0.000004622 -0.000017416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114691 RMS 0.000039653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000183665 RMS 0.000053505 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00416 0.00619 0.00774 0.00820 0.01220 Eigenvalues --- 0.01301 0.01718 0.01961 0.02005 0.02807 Eigenvalues --- 0.03098 0.03742 0.04235 0.04519 0.04585 Eigenvalues --- 0.04835 0.05031 0.05039 0.05101 0.05536 Eigenvalues --- 0.05666 0.06387 0.07514 0.07871 0.07872 Eigenvalues --- 0.08124 0.08145 0.08779 0.09416 0.10551 Eigenvalues --- 0.12273 0.15999 0.16000 0.16341 0.18664 Eigenvalues --- 0.21385 0.24657 0.24760 0.24995 0.24995 Eigenvalues --- 0.26649 0.26953 0.28601 0.28941 0.29033 Eigenvalues --- 0.29834 0.31028 0.31341 0.31448 0.31448 Eigenvalues --- 0.31633 0.31633 0.31636 0.31636 0.31753 Eigenvalues --- 0.31753 0.34389 0.34389 0.42337 0.44621 Eigenvalues --- 0.50380 0.95468 0.95468 RFO step: Lambda=-8.73818975D-06 EMin= 4.15719528D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00301257 RMS(Int)= 0.00000771 Iteration 2 RMS(Cart)= 0.00000782 RMS(Int)= 0.00000254 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85588 0.00007 0.00000 0.00015 0.00015 2.85603 R2 2.64199 -0.00008 0.00000 -0.00003 -0.00003 2.64196 R3 2.30511 -0.00004 0.00000 -0.00004 -0.00004 2.30507 R4 2.92650 0.00006 0.00000 -0.00025 -0.00025 2.92625 R5 2.11866 -0.00001 0.00000 -0.00002 -0.00002 2.11864 R6 2.90235 0.00012 0.00000 0.00037 0.00037 2.90272 R7 2.85589 0.00006 0.00000 0.00014 0.00014 2.85603 R8 2.11866 -0.00001 0.00000 -0.00002 -0.00002 2.11864 R9 2.90235 0.00013 0.00000 0.00038 0.00038 2.90273 R10 2.64199 -0.00008 0.00000 -0.00003 -0.00003 2.64196 R11 2.30511 -0.00004 0.00000 -0.00004 -0.00004 2.30507 R12 2.88432 -0.00006 0.00000 0.00018 0.00018 2.88451 R13 2.90399 -0.00004 0.00000 -0.00001 -0.00001 2.90398 R14 2.11515 -0.00002 0.00000 -0.00006 -0.00006 2.11509 R15 2.11521 -0.00002 0.00000 -0.00007 -0.00007 2.11514 R16 2.90399 -0.00005 0.00000 -0.00002 -0.00002 2.90397 R17 2.11521 -0.00002 0.00000 -0.00007 -0.00007 2.11513 R18 2.11515 -0.00002 0.00000 -0.00006 -0.00006 2.11509 R19 2.83983 0.00001 0.00000 -0.00005 -0.00005 2.83978 R20 2.11297 0.00000 0.00000 -0.00001 -0.00001 2.11297 R21 2.53968 0.00004 0.00000 -0.00005 -0.00005 2.53963 R22 2.06679 -0.00003 0.00000 -0.00008 -0.00008 2.06670 R23 2.83983 0.00001 0.00000 -0.00007 -0.00006 2.83976 R24 2.06679 -0.00003 0.00000 -0.00008 -0.00008 2.06670 R25 2.11297 0.00000 0.00000 -0.00001 -0.00001 2.11297 A1 1.93866 0.00003 0.00000 -0.00019 -0.00019 1.93847 A2 2.32300 0.00002 0.00000 0.00015 0.00013 2.32313 A3 2.02132 -0.00005 0.00000 -0.00014 -0.00015 2.02116 A4 1.81692 -0.00004 0.00000 0.00005 0.00005 1.81697 A5 1.89975 -0.00009 0.00000 -0.00089 -0.00089 1.89887 A6 1.97602 0.00018 0.00000 0.00242 0.00241 1.97844 A7 1.94346 0.00004 0.00000 -0.00076 -0.00076 1.94269 A8 1.91298 -0.00003 0.00000 0.00003 0.00003 1.91301 A9 1.91349 -0.00006 0.00000 -0.00082 -0.00082 1.91267 A10 1.81691 -0.00004 0.00000 0.00006 0.00007 1.81698 A11 1.94346 0.00003 0.00000 -0.00077 -0.00077 1.94268 A12 1.91298 -0.00003 0.00000 0.00003 0.00003 1.91301 A13 1.89976 -0.00009 0.00000 -0.00091 -0.00091 1.89885 A14 1.97601 0.00018 0.00000 0.00243 0.00243 1.97844 A15 1.91351 -0.00006 0.00000 -0.00081 -0.00081 1.91270 A16 1.93866 0.00003 0.00000 -0.00019 -0.00020 1.93846 A17 2.32301 0.00002 0.00000 0.00015 0.00013 2.32314 A18 2.02131 -0.00005 0.00000 -0.00013 -0.00015 2.02116 A19 1.91311 0.00001 0.00000 0.00013 0.00013 1.91324 A20 1.92049 0.00002 0.00000 0.00001 0.00001 1.92049 A21 1.92718 0.00001 0.00000 -0.00002 -0.00002 1.92716 A22 1.92470 -0.00001 0.00000 0.00006 0.00006 1.92476 A23 1.91098 -0.00001 0.00000 -0.00009 -0.00009 1.91089 A24 1.90108 0.00000 0.00000 0.00006 0.00006 1.90113 A25 1.87876 0.00000 0.00000 -0.00001 -0.00001 1.87874 A26 1.92050 0.00002 0.00000 -0.00001 -0.00001 1.92050 A27 1.92470 -0.00001 0.00000 0.00007 0.00007 1.92477 A28 1.92718 0.00001 0.00000 -0.00002 -0.00002 1.92715 A29 1.90108 0.00000 0.00000 0.00007 0.00007 1.90115 A30 1.91097 -0.00001 0.00000 -0.00010 -0.00010 1.91087 A31 1.87876 0.00000 0.00000 -0.00001 -0.00001 1.87875 A32 1.86102 -0.00008 0.00000 -0.00108 -0.00108 1.85994 A33 1.89515 0.00013 0.00000 0.00136 0.00136 1.89650 A34 1.92622 -0.00001 0.00000 0.00009 0.00009 1.92631 A35 1.87480 -0.00004 0.00000 -0.00045 -0.00045 1.87435 A36 1.94352 0.00000 0.00000 -0.00001 -0.00001 1.94351 A37 1.95944 0.00000 0.00000 0.00005 0.00005 1.95949 A38 1.99438 -0.00001 0.00000 0.00006 0.00006 1.99444 A39 2.08903 0.00000 0.00000 -0.00005 -0.00005 2.08898 A40 2.19976 0.00001 0.00000 0.00000 0.00000 2.19975 A41 1.99439 -0.00001 0.00000 0.00005 0.00005 1.99444 A42 2.19975 0.00001 0.00000 0.00000 0.00000 2.19975 A43 2.08903 0.00000 0.00000 -0.00005 -0.00005 2.08898 A44 1.86100 -0.00008 0.00000 -0.00104 -0.00104 1.85995 A45 1.89520 0.00013 0.00000 0.00132 0.00132 1.89652 A46 1.92621 -0.00001 0.00000 0.00009 0.00009 1.92630 A47 1.87477 -0.00004 0.00000 -0.00044 -0.00044 1.87433 A48 1.94353 0.00000 0.00000 -0.00001 -0.00001 1.94352 A49 1.95944 0.00000 0.00000 0.00004 0.00004 1.95948 D1 0.01798 0.00002 0.00000 0.00247 0.00247 0.02044 D2 -2.05625 0.00004 0.00000 0.00374 0.00374 -2.05251 D3 2.09424 0.00006 0.00000 0.00381 0.00381 2.09805 D4 3.13598 -0.00007 0.00000 -0.00734 -0.00735 3.12863 D5 1.06175 -0.00005 0.00000 -0.00607 -0.00607 1.05568 D6 -1.07094 -0.00003 0.00000 -0.00601 -0.00600 -1.07695 D7 -0.03048 -0.00003 0.00000 -0.00396 -0.00396 -0.03443 D8 3.13025 0.00004 0.00000 0.00399 0.00399 3.13425 D9 0.00020 0.00000 0.00000 -0.00017 -0.00017 0.00002 D10 -2.04392 0.00011 0.00000 0.00123 0.00123 -2.04269 D11 2.11897 0.00018 0.00000 0.00274 0.00274 2.12171 D12 2.04432 -0.00011 0.00000 -0.00155 -0.00155 2.04277 D13 0.00020 0.00000 0.00000 -0.00015 -0.00015 0.00005 D14 -2.12009 0.00007 0.00000 0.00136 0.00136 -2.11873 D15 -2.11859 -0.00018 0.00000 -0.00307 -0.00307 -2.12166 D16 2.12048 -0.00007 0.00000 -0.00166 -0.00166 2.11881 D17 0.00018 0.00000 0.00000 -0.00015 -0.00015 0.00003 D18 -3.08345 -0.00008 0.00000 -0.00203 -0.00203 -3.08548 D19 -1.06818 -0.00010 0.00000 -0.00242 -0.00243 -1.07060 D20 1.08649 -0.00003 0.00000 -0.00143 -0.00143 1.08506 D21 -1.06347 -0.00004 0.00000 -0.00048 -0.00048 -1.06396 D22 0.95180 -0.00006 0.00000 -0.00088 -0.00088 0.95092 D23 3.10647 0.00001 0.00000 0.00011 0.00011 3.10658 D24 1.07473 -0.00005 0.00000 -0.00195 -0.00195 1.07278 D25 3.09000 -0.00007 0.00000 -0.00234 -0.00234 3.08766 D26 -1.03851 0.00000 0.00000 -0.00135 -0.00135 -1.03986 D27 -0.01832 -0.00001 0.00000 -0.00216 -0.00216 -0.02049 D28 -3.13636 0.00007 0.00000 0.00760 0.00760 -3.12876 D29 2.05590 -0.00004 0.00000 -0.00346 -0.00346 2.05244 D30 -1.06214 0.00005 0.00000 0.00631 0.00631 -1.05583 D31 -2.09458 -0.00005 0.00000 -0.00351 -0.00352 -2.09809 D32 1.07057 0.00003 0.00000 0.00625 0.00625 1.07681 D33 1.06323 0.00004 0.00000 0.00070 0.00070 1.06393 D34 -0.95206 0.00006 0.00000 0.00110 0.00110 -0.95096 D35 -3.10670 -0.00001 0.00000 0.00008 0.00008 -3.10662 D36 3.08319 0.00008 0.00000 0.00226 0.00226 3.08546 D37 1.06790 0.00011 0.00000 0.00267 0.00267 1.07057 D38 -1.08674 0.00003 0.00000 0.00164 0.00164 -1.08510 D39 -1.07498 0.00005 0.00000 0.00217 0.00217 -1.07281 D40 -3.09027 0.00007 0.00000 0.00257 0.00257 -3.08770 D41 1.03827 0.00000 0.00000 0.00155 0.00155 1.03982 D42 0.03062 0.00003 0.00000 0.00384 0.00384 0.03445 D43 -3.13008 -0.00004 0.00000 -0.00408 -0.00408 -3.13416 D44 0.00013 0.00000 0.00000 -0.00008 -0.00008 0.00005 D45 2.09770 0.00000 0.00000 0.00005 0.00005 2.09775 D46 -2.11136 0.00000 0.00000 0.00007 0.00007 -2.11129 D47 2.11162 0.00000 0.00000 -0.00020 -0.00020 2.11142 D48 -2.07400 0.00000 0.00000 -0.00007 -0.00007 -2.07407 D49 0.00013 0.00000 0.00000 -0.00005 -0.00005 0.00008 D50 -2.09744 0.00000 0.00000 -0.00019 -0.00019 -2.09762 D51 0.00014 0.00000 0.00000 -0.00006 -0.00006 0.00007 D52 2.07426 0.00000 0.00000 -0.00004 -0.00004 2.07422 D53 1.06819 0.00007 0.00000 0.00061 0.00061 1.06880 D54 -0.96079 -0.00002 0.00000 -0.00018 -0.00018 -0.96097 D55 -3.11284 0.00000 0.00000 0.00006 0.00006 -3.11278 D56 -1.05299 0.00005 0.00000 0.00069 0.00069 -1.05230 D57 -3.08197 -0.00004 0.00000 -0.00010 -0.00010 -3.08207 D58 1.04916 -0.00001 0.00000 0.00014 0.00014 1.04930 D59 -3.10320 0.00006 0.00000 0.00072 0.00072 -3.10248 D60 1.15101 -0.00003 0.00000 -0.00007 -0.00007 1.15093 D61 -1.00105 0.00000 0.00000 0.00017 0.00017 -1.00088 D62 -1.06832 -0.00007 0.00000 -0.00054 -0.00054 -1.06886 D63 0.96062 0.00002 0.00000 0.00028 0.00028 0.96089 D64 3.11269 0.00000 0.00000 0.00003 0.00003 3.11272 D65 3.10306 -0.00006 0.00000 -0.00067 -0.00067 3.10239 D66 -1.15118 0.00003 0.00000 0.00015 0.00015 -1.15103 D67 1.00089 0.00000 0.00000 -0.00010 -0.00010 1.00079 D68 1.05286 -0.00005 0.00000 -0.00064 -0.00064 1.05222 D69 3.08180 0.00004 0.00000 0.00018 0.00018 3.08198 D70 -1.04931 0.00001 0.00000 -0.00007 -0.00007 -1.04938 D71 1.00043 -0.00006 0.00000 -0.00107 -0.00107 0.99936 D72 -2.14622 -0.00005 0.00000 -0.00142 -0.00142 -2.14764 D73 -1.00591 -0.00001 0.00000 -0.00026 -0.00026 -1.00617 D74 2.13063 0.00000 0.00000 -0.00061 -0.00061 2.13002 D75 3.13501 0.00001 0.00000 0.00003 0.00003 3.13503 D76 -0.01164 0.00002 0.00000 -0.00032 -0.00032 -0.01197 D77 0.00006 0.00000 0.00000 -0.00006 -0.00006 -0.00001 D78 3.13616 0.00001 0.00000 -0.00036 -0.00036 3.13580 D79 -3.13611 -0.00001 0.00000 0.00031 0.00032 -3.13579 D80 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 D81 -1.00044 0.00006 0.00000 0.00110 0.00110 -0.99934 D82 1.00588 0.00001 0.00000 0.00032 0.00032 1.00619 D83 -3.13506 -0.00001 0.00000 0.00004 0.00004 -3.13502 D84 2.14625 0.00005 0.00000 0.00138 0.00138 2.14763 D85 -2.13061 0.00000 0.00000 0.00060 0.00060 -2.13001 D86 0.01164 -0.00002 0.00000 0.00032 0.00032 0.01196 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.015854 0.001800 NO RMS Displacement 0.003011 0.001200 NO Predicted change in Energy=-4.371902D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.365332 1.142424 -0.219760 2 6 0 0.003737 0.774512 -0.762777 3 6 0 0.003506 -0.773994 -0.763339 4 6 0 1.364978 -1.142710 -0.220555 5 8 0 2.123015 -0.000354 0.053294 6 1 0 -0.092718 1.182306 -1.802654 7 1 0 -0.093016 -1.180990 -1.803521 8 8 0 1.918392 -2.209636 -0.012502 9 8 0 1.919106 2.209037 -0.011060 10 6 0 -2.449348 0.763770 -0.540522 11 6 0 -2.449567 -0.762645 -0.541129 12 6 0 -1.156785 -1.289588 0.101160 13 6 0 -1.049895 -0.672362 1.467120 14 6 0 -1.049687 0.671550 1.467622 15 6 0 -1.156375 1.289826 0.102127 16 1 0 -2.532498 1.154676 -1.585997 17 1 0 -3.326270 -1.150721 0.036434 18 1 0 -1.147147 -2.407034 0.139154 19 1 0 -0.986174 -1.316100 2.348947 20 1 0 -0.985751 1.314609 2.349928 21 1 0 -1.146373 2.407240 0.140961 22 1 0 -2.532750 -1.152686 -1.586925 23 1 0 -3.325899 1.151631 0.037416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511346 0.000000 3 C 2.413028 1.548506 0.000000 4 C 2.285134 2.413032 1.511348 0.000000 5 O 1.398065 2.399527 2.399526 1.398067 0.000000 6 H 2.152453 1.121135 2.217328 3.167588 3.122932 7 H 3.167544 2.217318 1.121134 2.152439 3.122893 8 O 3.403694 3.624079 2.508309 1.219788 2.219713 9 O 1.219788 2.508301 3.624074 3.403697 2.219713 10 C 3.846823 2.463156 2.903594 4.276228 4.673650 11 C 4.276216 2.903564 2.463143 3.846813 4.673643 12 C 3.518344 2.520656 1.536057 2.546441 3.524415 13 C 3.460107 2.859376 2.468792 2.983469 3.538059 14 C 2.983504 2.468802 2.859370 3.460070 3.538053 15 C 2.546437 1.536056 2.520656 3.518320 3.524393 16 H 4.130356 2.693457 3.290570 4.725753 5.069041 17 H 5.228315 3.928640 3.445137 4.698289 5.569411 18 H 4.363488 3.501464 2.192104 2.835257 4.061212 19 H 4.262884 3.877294 3.310539 3.487165 4.082679 20 H 3.487196 3.310548 3.877283 4.262831 4.082657 21 H 2.835232 2.192099 3.501461 4.363453 4.061169 22 H 4.725644 3.290453 2.693380 4.130297 5.068958 23 H 4.698284 3.445142 3.928635 5.228277 5.569379 6 7 8 9 10 6 H 0.000000 7 H 2.363297 0.000000 8 O 4.330644 2.882989 0.000000 9 O 2.882953 4.330570 4.418672 0.000000 10 C 2.705892 3.305988 5.310094 4.631685 0.000000 11 C 3.305907 2.705916 4.631662 5.310100 1.526415 12 C 3.296514 2.184309 3.211871 4.659836 2.509732 13 C 3.879099 3.445492 3.655574 4.393455 2.837529 14 C 3.445485 3.879111 4.393346 3.655693 2.449530 15 C 2.184289 3.296537 4.659781 3.211906 1.536721 16 H 2.449537 3.384336 5.796974 4.838273 1.119259 17 H 4.391027 3.720253 5.350717 6.229301 2.183380 18 H 4.214950 2.527521 3.075629 5.543697 3.494523 19 H 4.927077 4.249585 3.848551 5.141680 3.849126 20 H 4.249582 4.927082 5.141539 3.848695 3.286372 21 H 2.527507 4.214970 5.543634 3.075639 2.205257 22 H 3.384152 2.449493 4.838245 5.796857 2.185113 23 H 3.720250 4.391093 6.229220 5.350750 1.119281 11 12 13 14 15 11 C 0.000000 12 C 1.536714 0.000000 13 C 2.449550 1.502744 0.000000 14 C 2.837545 2.392645 1.343912 0.000000 15 C 2.509733 2.579414 2.392640 1.502739 0.000000 16 H 2.185119 3.273150 3.854570 3.428809 2.182143 17 H 1.119281 2.174889 2.730856 3.248354 3.266348 18 H 2.205244 1.118134 2.186787 3.354401 3.697057 19 H 3.286392 2.254408 1.093653 2.175206 3.444998 20 H 3.849150 3.445004 2.175206 1.093653 2.254403 21 H 3.494529 3.697057 3.354394 2.186778 1.118134 22 H 1.119259 2.182121 3.428814 3.854552 3.273098 23 H 2.183374 3.266292 3.248260 2.730771 2.174884 16 17 18 19 20 16 H 0.000000 17 H 2.928688 0.000000 18 H 4.192986 2.517430 0.000000 19 H 4.896901 3.294103 2.469662 0.000000 20 H 4.231964 4.111951 4.331767 2.630710 0.000000 21 H 2.544140 4.173963 4.814275 4.331758 2.469651 22 H 2.307362 1.806924 2.544138 4.231984 4.896894 23 H 1.806922 2.302352 4.173896 4.111834 3.294020 21 22 23 21 H 0.000000 22 H 4.192935 0.000000 23 H 2.517461 2.928728 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453476 -1.142559 -0.180680 2 6 0 -0.103196 -0.774272 -0.751010 3 6 0 -0.103184 0.774233 -0.751053 4 6 0 -1.453446 1.142576 -0.180710 5 8 0 -2.205633 0.000021 0.108033 6 1 0 -0.027745 -1.181705 -1.792763 7 1 0 -0.027782 1.181592 -1.792838 8 8 0 -2.002680 2.209353 0.038857 9 8 0 -2.002770 -2.209319 0.038822 10 6 0 2.353882 -0.763258 -0.578428 11 6 0 2.353884 0.763157 -0.578524 12 6 0 1.074290 1.289702 0.089968 13 6 0 0.995142 0.672004 1.457602 14 6 0 0.995125 -0.671908 1.457655 15 6 0 1.074247 -1.289711 0.090072 16 1 0 2.415916 -1.153802 -1.625503 17 1 0 3.242041 1.151164 -0.018686 18 1 0 1.065273 2.407135 0.128527 19 1 0 0.949189 1.315438 2.340755 20 1 0 0.949139 -1.315272 2.340856 21 1 0 1.065183 -2.407140 0.128723 22 1 0 2.415839 1.153560 -1.625657 23 1 0 3.241999 -1.151188 -0.018473 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3074244 0.8805672 0.6586854 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0803533530 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160167520268 A.U. after 11 cycles Convg = 0.7325D-08 -V/T = 0.9966 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 0.000170543 -0.000007738 -0.000724053 2 6 -0.000102063 0.000076745 0.000524409 3 6 -0.000097870 -0.000077798 0.000521043 4 6 0.000167287 0.000010064 -0.000714995 5 8 -0.000175841 -0.000000594 0.000369946 6 1 0.000035266 0.000077664 -0.000049097 7 1 0.000032660 -0.000078912 -0.000049221 8 8 -0.000090477 0.000007110 0.000220242 9 8 -0.000091168 -0.000007238 0.000224216 10 6 -0.000083030 -0.000041407 -0.000036895 11 6 -0.000085010 0.000043124 -0.000038836 12 6 0.000132152 0.000060586 -0.000026412 13 6 0.000039490 -0.000034955 -0.000087220 14 6 0.000044496 0.000032502 -0.000084391 15 6 0.000126447 -0.000059341 -0.000030142 16 1 -0.000012676 -0.000003584 -0.000008097 17 1 -0.000004424 0.000009387 -0.000005224 18 1 0.000018322 0.000013360 0.000005903 19 1 -0.000010597 -0.000003925 -0.000001137 20 1 -0.000011267 0.000003726 -0.000000876 21 1 0.000017305 -0.000013266 0.000004994 22 1 -0.000014471 0.000003175 -0.000008632 23 1 -0.000005074 -0.000008684 -0.000005524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000724053 RMS 0.000172752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000163050 RMS 0.000048762 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.57D-07 DEPred=-4.37D-06 R= 8.16D-02 Trust test= 8.16D-02 RLast= 2.24D-02 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00416 0.00619 0.00821 0.01089 0.01282 Eigenvalues --- 0.01717 0.01861 0.01960 0.02062 0.02953 Eigenvalues --- 0.03098 0.03742 0.04237 0.04506 0.04523 Eigenvalues --- 0.04817 0.04827 0.05031 0.05110 0.05331 Eigenvalues --- 0.05666 0.06146 0.07511 0.07603 0.07872 Eigenvalues --- 0.07880 0.08141 0.08770 0.09485 0.10549 Eigenvalues --- 0.12280 0.15999 0.15999 0.16363 0.18661 Eigenvalues --- 0.20741 0.24614 0.24764 0.24972 0.24989 Eigenvalues --- 0.26649 0.27082 0.28855 0.28942 0.29360 Eigenvalues --- 0.29834 0.31280 0.31396 0.31448 0.31621 Eigenvalues --- 0.31633 0.31634 0.31636 0.31749 0.31753 Eigenvalues --- 0.32126 0.34383 0.34389 0.42224 0.44620 Eigenvalues --- 0.50377 0.95445 0.95468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.53830372D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.52179 0.47821 Iteration 1 RMS(Cart)= 0.00074318 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85603 -0.00012 -0.00007 -0.00007 -0.00014 2.85589 R2 2.64196 -0.00002 0.00001 -0.00004 -0.00002 2.64194 R3 2.30507 -0.00001 0.00002 -0.00004 -0.00003 2.30504 R4 2.92625 0.00010 0.00012 -0.00009 0.00003 2.92628 R5 2.11864 0.00007 0.00001 0.00009 0.00011 2.11874 R6 2.90272 -0.00016 -0.00018 0.00007 -0.00011 2.90262 R7 2.85603 -0.00012 -0.00007 -0.00007 -0.00014 2.85589 R8 2.11864 0.00007 0.00001 0.00010 0.00011 2.11874 R9 2.90273 -0.00016 -0.00018 0.00008 -0.00010 2.90262 R10 2.64196 -0.00002 0.00002 -0.00004 -0.00002 2.64194 R11 2.30507 -0.00001 0.00002 -0.00004 -0.00003 2.30504 R12 2.88451 -0.00004 -0.00009 0.00011 0.00003 2.88453 R13 2.90398 0.00011 0.00001 0.00019 0.00020 2.90418 R14 2.11509 0.00001 0.00003 -0.00004 -0.00002 2.11508 R15 2.11514 0.00000 0.00003 -0.00008 -0.00004 2.11509 R16 2.90397 0.00011 0.00001 0.00019 0.00020 2.90417 R17 2.11513 0.00000 0.00003 -0.00007 -0.00004 2.11509 R18 2.11509 0.00001 0.00003 -0.00004 -0.00001 2.11508 R19 2.83978 -0.00010 0.00003 -0.00021 -0.00018 2.83959 R20 2.11297 -0.00001 0.00000 -0.00003 -0.00002 2.11294 R21 2.53963 -0.00001 0.00002 -0.00005 -0.00003 2.53960 R22 2.06670 0.00000 0.00004 -0.00008 -0.00004 2.06666 R23 2.83976 -0.00009 0.00003 -0.00021 -0.00018 2.83958 R24 2.06670 0.00000 0.00004 -0.00008 -0.00004 2.06666 R25 2.11297 -0.00001 0.00000 -0.00003 -0.00002 2.11294 A1 1.93847 0.00000 0.00009 -0.00010 -0.00001 1.93846 A2 2.32313 0.00001 -0.00006 0.00025 0.00018 2.32331 A3 2.02116 0.00000 0.00007 -0.00005 0.00002 2.02119 A4 1.81697 -0.00001 -0.00003 0.00006 0.00004 1.81701 A5 1.89887 -0.00004 0.00042 -0.00122 -0.00080 1.89807 A6 1.97844 0.00005 -0.00115 0.00259 0.00143 1.97987 A7 1.94269 0.00004 0.00036 -0.00045 -0.00008 1.94261 A8 1.91301 -0.00001 -0.00001 0.00001 0.00000 1.91301 A9 1.91267 -0.00002 0.00039 -0.00095 -0.00056 1.91212 A10 1.81698 -0.00001 -0.00003 0.00007 0.00004 1.81702 A11 1.94268 0.00004 0.00037 -0.00045 -0.00008 1.94260 A12 1.91301 -0.00001 -0.00001 0.00001 0.00000 1.91300 A13 1.89885 -0.00004 0.00043 -0.00123 -0.00080 1.89805 A14 1.97844 0.00005 -0.00116 0.00259 0.00143 1.97987 A15 1.91270 -0.00002 0.00039 -0.00095 -0.00056 1.91214 A16 1.93846 0.00000 0.00009 -0.00010 -0.00001 1.93845 A17 2.32314 0.00001 -0.00006 0.00024 0.00017 2.32332 A18 2.02116 0.00000 0.00007 -0.00004 0.00002 2.02118 A19 1.91324 0.00002 -0.00006 0.00021 0.00014 1.91339 A20 1.92049 -0.00001 0.00000 -0.00003 -0.00004 1.92045 A21 1.92716 0.00000 0.00001 -0.00003 -0.00002 1.92714 A22 1.92476 0.00000 -0.00003 0.00001 -0.00002 1.92474 A23 1.91089 0.00001 0.00004 -0.00001 0.00003 1.91092 A24 1.90113 0.00001 -0.00003 0.00010 0.00007 1.90120 A25 1.87874 0.00000 0.00001 -0.00003 -0.00002 1.87872 A26 1.92050 -0.00002 0.00000 -0.00004 -0.00004 1.92045 A27 1.92477 0.00000 -0.00003 0.00002 -0.00002 1.92475 A28 1.92715 0.00000 0.00001 -0.00003 -0.00002 1.92713 A29 1.90115 0.00001 -0.00003 0.00011 0.00007 1.90122 A30 1.91087 0.00001 0.00005 -0.00001 0.00003 1.91090 A31 1.87875 -0.00001 0.00000 -0.00003 -0.00002 1.87872 A32 1.85994 0.00003 0.00051 -0.00096 -0.00044 1.85950 A33 1.89650 -0.00003 -0.00065 0.00122 0.00057 1.89707 A34 1.92631 -0.00001 -0.00004 0.00003 -0.00002 1.92629 A35 1.87435 0.00001 0.00021 -0.00036 -0.00014 1.87421 A36 1.94351 -0.00001 0.00000 0.00005 0.00005 1.94357 A37 1.95949 0.00000 -0.00002 -0.00001 -0.00003 1.95946 A38 1.99444 0.00001 -0.00003 0.00005 0.00003 1.99446 A39 2.08898 -0.00001 0.00003 -0.00007 -0.00004 2.08894 A40 2.19975 0.00000 0.00000 0.00001 0.00001 2.19977 A41 1.99444 0.00001 -0.00002 0.00005 0.00002 1.99446 A42 2.19975 0.00000 0.00000 0.00002 0.00001 2.19977 A43 2.08898 -0.00001 0.00002 -0.00006 -0.00004 2.08894 A44 1.85995 0.00003 0.00050 -0.00093 -0.00043 1.85952 A45 1.89652 -0.00003 -0.00063 0.00118 0.00054 1.89707 A46 1.92630 -0.00001 -0.00004 0.00003 -0.00002 1.92628 A47 1.87433 0.00001 0.00021 -0.00034 -0.00013 1.87420 A48 1.94352 -0.00001 0.00000 0.00005 0.00005 1.94357 A49 1.95948 0.00000 -0.00002 -0.00001 -0.00003 1.95946 D1 0.02044 -0.00009 -0.00118 -0.00219 -0.00337 0.01707 D2 -2.05251 -0.00011 -0.00179 -0.00113 -0.00292 -2.05543 D3 2.09805 -0.00008 -0.00182 -0.00077 -0.00259 2.09546 D4 3.12863 0.00013 0.00351 0.00175 0.00526 3.13389 D5 1.05568 0.00011 0.00290 0.00281 0.00571 1.06139 D6 -1.07695 0.00014 0.00287 0.00317 0.00604 -1.07091 D7 -0.03443 0.00015 0.00189 0.00386 0.00575 -0.02868 D8 3.13425 -0.00003 -0.00191 0.00066 -0.00125 3.13299 D9 0.00002 0.00000 0.00008 -0.00015 -0.00007 -0.00005 D10 -2.04269 0.00004 -0.00059 0.00147 0.00088 -2.04181 D11 2.12171 0.00005 -0.00131 0.00295 0.00164 2.12335 D12 2.04277 -0.00004 0.00074 -0.00177 -0.00103 2.04174 D13 0.00005 0.00000 0.00007 -0.00014 -0.00007 -0.00002 D14 -2.11873 0.00001 -0.00065 0.00134 0.00069 -2.11805 D15 -2.12166 -0.00005 0.00147 -0.00325 -0.00178 -2.12344 D16 2.11881 -0.00001 0.00079 -0.00162 -0.00083 2.11799 D17 0.00003 0.00000 0.00007 -0.00014 -0.00007 -0.00004 D18 -3.08548 -0.00002 0.00097 -0.00214 -0.00117 -3.08664 D19 -1.07060 0.00000 0.00116 -0.00243 -0.00127 -1.07187 D20 1.08506 -0.00003 0.00068 -0.00164 -0.00095 1.08411 D21 -1.06396 -0.00001 0.00023 -0.00048 -0.00025 -1.06421 D22 0.95092 0.00001 0.00042 -0.00078 -0.00036 0.95056 D23 3.10658 -0.00001 -0.00005 0.00002 -0.00004 3.10654 D24 1.07278 0.00002 0.00093 -0.00165 -0.00072 1.07207 D25 3.08766 0.00004 0.00112 -0.00194 -0.00082 3.08683 D26 -1.03986 0.00001 0.00064 -0.00115 -0.00050 -1.04037 D27 -0.02049 0.00009 0.00103 0.00246 0.00349 -0.01699 D28 -3.12876 -0.00013 -0.00363 -0.00139 -0.00502 -3.13379 D29 2.05244 0.00011 0.00165 0.00139 0.00304 2.05548 D30 -1.05583 -0.00011 -0.00302 -0.00246 -0.00548 -1.06131 D31 -2.09809 0.00008 0.00168 0.00103 0.00271 -2.09538 D32 1.07681 -0.00014 -0.00299 -0.00282 -0.00581 1.07101 D33 1.06393 0.00001 -0.00033 0.00068 0.00034 1.06427 D34 -0.95096 -0.00001 -0.00053 0.00098 0.00046 -0.95050 D35 -3.10662 0.00001 -0.00004 0.00016 0.00013 -3.10650 D36 3.08546 0.00002 -0.00108 0.00234 0.00126 3.08672 D37 1.07057 0.00000 -0.00128 0.00265 0.00138 1.07194 D38 -1.08510 0.00003 -0.00079 0.00183 0.00105 -1.08405 D39 -1.07281 -0.00002 -0.00104 0.00185 0.00081 -1.07200 D40 -3.08770 -0.00004 -0.00123 0.00216 0.00093 -3.08677 D41 1.03982 -0.00001 -0.00074 0.00134 0.00060 1.04042 D42 0.03445 -0.00015 -0.00184 -0.00397 -0.00580 0.02865 D43 -3.13416 0.00003 0.00195 -0.00084 0.00111 -3.13305 D44 0.00005 0.00000 0.00004 -0.00008 -0.00004 0.00000 D45 2.09775 0.00000 -0.00002 0.00003 0.00001 2.09776 D46 -2.11129 -0.00001 -0.00003 -0.00001 -0.00005 -2.11134 D47 2.11142 0.00001 0.00009 -0.00014 -0.00004 2.11137 D48 -2.07407 0.00001 0.00003 -0.00002 0.00001 -2.07406 D49 0.00008 0.00000 0.00003 -0.00007 -0.00004 0.00003 D50 -2.09762 0.00000 0.00009 -0.00019 -0.00010 -2.09772 D51 0.00007 0.00000 0.00003 -0.00007 -0.00004 0.00003 D52 2.07422 -0.00001 0.00002 -0.00012 -0.00010 2.07412 D53 1.06880 0.00000 -0.00029 0.00059 0.00030 1.06910 D54 -0.96097 0.00001 0.00009 -0.00014 -0.00005 -0.96102 D55 -3.11278 0.00000 -0.00003 0.00007 0.00004 -3.11274 D56 -1.05230 0.00000 -0.00033 0.00066 0.00033 -1.05197 D57 -3.08207 0.00001 0.00005 -0.00007 -0.00002 -3.08210 D58 1.04930 0.00000 -0.00007 0.00014 0.00007 1.04937 D59 -3.10248 -0.00001 -0.00035 0.00065 0.00030 -3.10218 D60 1.15093 0.00000 0.00003 -0.00009 -0.00005 1.15088 D61 -1.00088 0.00000 -0.00008 0.00012 0.00004 -1.00084 D62 -1.06886 0.00000 0.00026 -0.00051 -0.00025 -1.06912 D63 0.96089 -0.00001 -0.00013 0.00025 0.00012 0.96101 D64 3.11272 0.00000 -0.00001 0.00003 0.00001 3.11273 D65 3.10239 0.00001 0.00032 -0.00057 -0.00025 3.10214 D66 -1.15103 0.00000 -0.00007 0.00019 0.00011 -1.15092 D67 1.00079 0.00001 0.00005 -0.00003 0.00001 1.00081 D68 1.05222 0.00000 0.00031 -0.00059 -0.00029 1.05193 D69 3.08198 -0.00001 -0.00008 0.00017 0.00008 3.08206 D70 -1.04938 0.00000 0.00003 -0.00005 -0.00002 -1.04940 D71 0.99936 0.00002 0.00051 -0.00094 -0.00043 0.99893 D72 -2.14764 0.00002 0.00068 -0.00147 -0.00079 -2.14843 D73 -1.00617 0.00000 0.00012 -0.00025 -0.00013 -1.00630 D74 2.13002 -0.00001 0.00029 -0.00078 -0.00049 2.12953 D75 3.13503 -0.00001 -0.00001 -0.00006 -0.00008 3.13496 D76 -0.01197 -0.00001 0.00015 -0.00059 -0.00044 -0.01240 D77 -0.00001 0.00000 0.00003 -0.00005 -0.00002 -0.00002 D78 3.13580 -0.00001 0.00017 -0.00056 -0.00039 3.13541 D79 -3.13579 0.00001 -0.00015 0.00052 0.00037 -3.13542 D80 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 D81 -0.99934 -0.00002 -0.00053 0.00096 0.00044 -0.99891 D82 1.00619 0.00000 -0.00015 0.00029 0.00014 1.00633 D83 -3.13502 0.00001 -0.00002 0.00011 0.00009 -3.13492 D84 2.14763 -0.00002 -0.00066 0.00144 0.00078 2.14841 D85 -2.13001 0.00001 -0.00029 0.00077 0.00048 -2.12953 D86 0.01196 0.00001 -0.00015 0.00059 0.00044 0.01240 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.004915 0.001800 NO RMS Displacement 0.000743 0.001200 YES Predicted change in Energy=-4.141604D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.366326 1.142451 -0.222232 2 6 0 0.003757 0.774526 -0.762590 3 6 0 0.003506 -0.773995 -0.763174 4 6 0 1.365977 -1.142780 -0.223156 5 8 0 2.122942 -0.000390 0.053444 6 1 0 -0.093718 1.182271 -1.802452 7 1 0 -0.094122 -1.180908 -1.803346 8 8 0 1.918259 -2.209671 -0.012021 9 8 0 1.918912 2.209004 -0.010182 10 6 0 -2.448987 0.763762 -0.540548 11 6 0 -2.449211 -0.762667 -0.541097 12 6 0 -1.156500 -1.289565 0.101623 13 6 0 -1.050284 -0.672321 1.467520 14 6 0 -1.050100 0.671577 1.468002 15 6 0 -1.156114 1.289822 0.102547 16 1 0 -2.531802 1.154600 -1.586066 17 1 0 -3.326094 -1.150694 0.036185 18 1 0 -1.146775 -2.406995 0.139697 19 1 0 -0.987315 -1.316043 2.349386 20 1 0 -0.986943 1.314651 2.350327 21 1 0 -1.146052 2.407222 0.141417 22 1 0 -2.532108 -1.152721 -1.586902 23 1 0 -3.325741 1.151624 0.037040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511274 0.000000 3 C 2.413019 1.548522 0.000000 4 C 2.285231 2.413026 1.511274 0.000000 5 O 1.398053 2.399448 2.399445 1.398054 0.000000 6 H 2.151838 1.121191 2.217325 3.167135 3.123558 7 H 3.167149 2.217314 1.121191 2.151824 3.123566 8 O 3.403754 3.624100 2.508321 1.219774 2.219707 9 O 1.219775 2.508319 3.624094 3.403755 2.219707 10 C 3.847252 2.462798 2.903271 4.276633 4.673252 11 C 4.276620 2.903287 2.462777 3.847238 4.673235 12 C 3.519125 2.520622 1.536002 2.547532 3.524065 13 C 3.462465 2.859679 2.469172 2.986308 3.538426 14 C 2.986257 2.469161 2.859705 3.462562 3.538461 15 C 2.547529 1.535999 2.520622 3.519173 3.524098 16 H 4.129842 2.692885 3.290049 4.725269 5.068396 17 H 5.229159 3.928413 3.444868 4.699240 5.569155 18 H 4.364085 3.501418 2.192034 2.836164 4.060817 19 H 4.265799 3.877770 3.311128 3.490842 4.083624 20 H 3.490786 3.311114 3.877798 4.265913 4.083674 21 H 2.836182 2.192028 3.501416 4.364140 4.060869 22 H 4.725244 3.290043 2.692824 4.129767 5.068342 23 H 4.699234 3.444876 3.928389 5.229170 5.569161 6 7 8 9 10 6 H 0.000000 7 H 2.363180 0.000000 8 O 4.331162 2.883899 0.000000 9 O 2.883937 4.331195 4.418675 0.000000 10 C 2.704597 3.304814 5.309754 4.631259 0.000000 11 C 3.304868 2.704560 4.631257 5.309727 1.526429 12 C 3.296207 2.183887 3.211488 4.659469 2.509793 13 C 3.879078 3.445501 3.655781 4.393377 2.837437 14 C 3.445482 3.879087 4.393542 3.655645 2.449420 15 C 2.183866 3.296175 4.659544 3.211447 1.536825 16 H 2.447825 3.382912 5.796463 4.837772 1.119250 17 H 4.389939 3.718929 5.350421 6.228950 2.183365 18 H 4.214701 2.527209 3.075124 5.543316 3.494595 19 H 4.927255 4.249852 3.849308 5.141952 3.848870 20 H 4.249817 4.927266 5.142153 3.849138 3.286063 21 H 2.527160 4.214658 5.543396 3.075106 2.205374 22 H 3.382957 2.447737 4.837681 5.796449 2.185103 23 H 3.718958 4.389885 6.228985 5.350390 1.119260 11 12 13 14 15 11 C 0.000000 12 C 1.536819 0.000000 13 C 2.449429 1.502648 0.000000 14 C 2.837437 2.392570 1.343897 0.000000 15 C 2.509799 2.579388 2.392563 1.502643 0.000000 16 H 2.185107 3.273178 3.854469 3.428715 2.182250 17 H 1.119260 2.175019 2.730729 3.248219 3.266395 18 H 2.205366 1.118121 2.186669 3.354303 3.697016 19 H 3.286070 2.254277 1.093632 2.175181 3.444897 20 H 3.848871 3.444904 2.175182 1.093632 2.254274 21 H 3.494602 3.697016 3.354297 2.186664 1.118121 22 H 1.119251 2.182232 3.428715 3.854459 3.273166 23 H 2.183359 3.266371 3.248193 2.730686 2.175011 16 17 18 19 20 16 H 0.000000 17 H 2.928648 0.000000 18 H 4.193032 2.517626 0.000000 19 H 4.896662 3.293650 2.469480 0.000000 20 H 4.231713 4.111546 4.331637 2.630694 0.000000 21 H 2.544320 4.174018 4.814218 4.331631 2.469476 22 H 2.307321 1.806884 2.544307 4.231717 4.896655 23 H 1.806882 2.302318 4.173991 4.111516 3.293608 21 22 23 21 H 0.000000 22 H 4.193022 0.000000 23 H 2.517631 2.928660 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.454419 -1.142628 -0.182841 2 6 0 -0.103254 -0.774236 -0.750813 3 6 0 -0.103278 0.774285 -0.750754 4 6 0 -1.454477 1.142603 -0.182816 5 8 0 -2.205429 -0.000036 0.108737 6 1 0 -0.027008 -1.181532 -1.792622 7 1 0 -0.027023 1.181647 -1.792536 8 8 0 -2.002504 2.209308 0.040021 9 8 0 -2.002369 -2.209367 0.040025 10 6 0 2.353518 -0.763127 -0.579001 11 6 0 2.353472 0.763302 -0.578915 12 6 0 1.074094 1.289704 0.090341 13 6 0 0.995953 0.671874 1.457868 14 6 0 0.996007 -0.672023 1.457792 15 6 0 1.074164 -1.289684 0.090194 16 1 0 2.414989 -1.153516 -1.626157 17 1 0 3.241918 1.151246 -0.019535 18 1 0 1.064959 2.407116 0.129074 19 1 0 0.950932 1.315220 2.341107 20 1 0 0.951027 -1.315475 2.340955 21 1 0 1.065089 -2.407102 0.128795 22 1 0 2.414886 1.153805 -1.626035 23 1 0 3.241973 -1.151072 -0.019636 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3072574 0.8804899 0.6586818 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0725889254 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160169971819 A.U. after 11 cycles Convg = 0.4327D-08 -V/T = 0.9966 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 -0.000222777 -0.000038517 0.000222381 2 6 0.000018250 0.000066743 0.000116975 3 6 0.000020618 -0.000067607 0.000116559 4 6 -0.000222268 0.000041558 0.000222239 5 8 0.000068345 -0.000000551 -0.000131990 6 1 -0.000009159 0.000046199 -0.000080742 7 1 -0.000011532 -0.000047722 -0.000080284 8 8 0.000025239 -0.000013436 -0.000059244 9 8 0.000025939 0.000013069 -0.000060395 10 6 -0.000072006 -0.000044678 -0.000025977 11 6 -0.000074168 0.000046298 -0.000029174 12 6 0.000160234 0.000022207 -0.000052259 13 6 0.000065153 -0.000026810 -0.000067218 14 6 0.000069417 0.000024321 -0.000064782 15 6 0.000155555 -0.000021500 -0.000054137 16 1 -0.000011832 0.000001354 -0.000011013 17 1 -0.000004206 0.000001274 0.000006811 18 1 0.000014744 0.000002816 0.000003985 19 1 0.000004838 -0.000010885 0.000014333 20 1 0.000004346 0.000010755 0.000014714 21 1 0.000013896 -0.000002730 0.000003633 22 1 -0.000013570 -0.000001436 -0.000010900 23 1 -0.000005056 -0.000000720 0.000006485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222777 RMS 0.000074253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000205940 RMS 0.000039526 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.45D-06 DEPred=-4.14D-06 R= 5.92D-01 SS= 1.41D+00 RLast= 1.85D-02 DXNew= 2.5227D-01 5.5534D-02 Trust test= 5.92D-01 RLast= 1.85D-02 DXMaxT set to 1.50D-01 ITU= 1 -1 0 Eigenvalues --- 0.00416 0.00619 0.00820 0.01086 0.01287 Eigenvalues --- 0.01717 0.01960 0.02011 0.02600 0.03097 Eigenvalues --- 0.03169 0.03742 0.04238 0.04524 0.04626 Eigenvalues --- 0.04819 0.04824 0.05031 0.05153 0.05378 Eigenvalues --- 0.05666 0.06153 0.07510 0.07761 0.07871 Eigenvalues --- 0.07898 0.08139 0.08753 0.09493 0.10547 Eigenvalues --- 0.12295 0.15998 0.15999 0.16374 0.18660 Eigenvalues --- 0.20907 0.24690 0.24769 0.24962 0.24994 Eigenvalues --- 0.26648 0.27117 0.28919 0.28942 0.29745 Eigenvalues --- 0.29835 0.31297 0.31398 0.31448 0.31610 Eigenvalues --- 0.31633 0.31635 0.31636 0.31753 0.31753 Eigenvalues --- 0.33934 0.34389 0.34619 0.42244 0.44623 Eigenvalues --- 0.50370 0.95453 0.95468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-5.78132335D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.57658 0.22866 0.19476 Iteration 1 RMS(Cart)= 0.00066036 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85589 -0.00012 0.00003 -0.00028 -0.00025 2.85565 R2 2.64194 0.00002 0.00002 -0.00002 0.00000 2.64194 R3 2.30504 0.00001 0.00002 -0.00001 0.00001 2.30505 R4 2.92628 0.00003 0.00004 0.00014 0.00017 2.92646 R5 2.11874 0.00009 -0.00004 0.00022 0.00018 2.11892 R6 2.90262 -0.00020 -0.00003 -0.00044 -0.00047 2.90215 R7 2.85589 -0.00012 0.00003 -0.00028 -0.00025 2.85565 R8 2.11874 0.00009 -0.00004 0.00022 0.00018 2.11892 R9 2.90262 -0.00021 -0.00003 -0.00044 -0.00047 2.90215 R10 2.64194 0.00002 0.00002 -0.00002 0.00000 2.64194 R11 2.30504 0.00001 0.00002 -0.00001 0.00001 2.30505 R12 2.88453 0.00000 -0.00005 -0.00005 -0.00010 2.88443 R13 2.90418 0.00010 -0.00008 0.00027 0.00019 2.90437 R14 2.11508 0.00001 0.00002 0.00001 0.00003 2.11510 R15 2.11509 0.00001 0.00003 -0.00001 0.00002 2.11512 R16 2.90417 0.00011 -0.00008 0.00029 0.00021 2.90437 R17 2.11509 0.00001 0.00003 -0.00001 0.00002 2.11511 R18 2.11508 0.00001 0.00002 0.00001 0.00003 2.11511 R19 2.83959 -0.00006 0.00009 -0.00017 -0.00008 2.83951 R20 2.11294 0.00000 0.00001 -0.00002 -0.00001 2.11294 R21 2.53960 0.00000 0.00002 0.00002 0.00005 2.53964 R22 2.06666 0.00002 0.00003 0.00001 0.00004 2.06671 R23 2.83958 -0.00005 0.00009 -0.00016 -0.00007 2.83951 R24 2.06666 0.00002 0.00003 0.00001 0.00004 2.06671 R25 2.11294 0.00000 0.00001 -0.00002 -0.00001 2.11294 A1 1.93846 -0.00001 0.00004 -0.00002 0.00003 1.93848 A2 2.32331 0.00000 -0.00010 0.00004 -0.00006 2.32325 A3 2.02119 0.00001 0.00002 -0.00003 0.00000 2.02118 A4 1.81701 0.00001 -0.00003 0.00000 -0.00002 1.81699 A5 1.89807 0.00003 0.00051 -0.00028 0.00023 1.89830 A6 1.97987 -0.00006 -0.00108 0.00031 -0.00076 1.97911 A7 1.94261 -0.00001 0.00018 0.00010 0.00029 1.94290 A8 1.91301 0.00002 -0.00001 0.00003 0.00002 1.91303 A9 1.91212 0.00002 0.00040 -0.00015 0.00025 1.91236 A10 1.81702 0.00001 -0.00003 0.00000 -0.00003 1.81699 A11 1.94260 -0.00001 0.00019 0.00011 0.00030 1.94289 A12 1.91300 0.00002 0.00000 0.00003 0.00002 1.91303 A13 1.89805 0.00003 0.00051 -0.00027 0.00024 1.89829 A14 1.97987 -0.00006 -0.00108 0.00031 -0.00076 1.97911 A15 1.91214 0.00001 0.00040 -0.00017 0.00023 1.91237 A16 1.93845 -0.00001 0.00004 -0.00001 0.00003 1.93848 A17 2.32332 0.00000 -0.00010 0.00003 -0.00007 2.32325 A18 2.02118 0.00001 0.00002 -0.00002 0.00000 2.02118 A19 1.91339 -0.00001 -0.00009 0.00002 -0.00006 1.91332 A20 1.92045 -0.00002 0.00001 -0.00002 -0.00001 1.92044 A21 1.92714 0.00000 0.00001 0.00000 0.00001 1.92715 A22 1.92474 0.00001 0.00000 -0.00005 -0.00005 1.92469 A23 1.91092 0.00001 0.00000 0.00009 0.00010 1.91102 A24 1.90120 0.00000 -0.00004 0.00001 -0.00003 1.90117 A25 1.87872 0.00000 0.00001 -0.00002 -0.00001 1.87871 A26 1.92045 -0.00002 0.00002 -0.00003 -0.00001 1.92045 A27 1.92475 0.00001 -0.00001 -0.00005 -0.00006 1.92469 A28 1.92713 0.00000 0.00001 0.00000 0.00002 1.92715 A29 1.90122 0.00000 -0.00004 0.00000 -0.00004 1.90118 A30 1.91090 0.00001 0.00000 0.00010 0.00011 1.91101 A31 1.87872 0.00000 0.00001 -0.00003 -0.00001 1.87871 A32 1.85950 0.00004 0.00040 0.00005 0.00044 1.85994 A33 1.89707 -0.00008 -0.00051 -0.00011 -0.00062 1.89645 A34 1.92629 0.00001 -0.00001 -0.00004 -0.00005 1.92624 A35 1.87421 0.00003 0.00015 0.00005 0.00020 1.87441 A36 1.94357 0.00000 -0.00002 0.00011 0.00009 1.94365 A37 1.95946 0.00000 0.00000 -0.00004 -0.00004 1.95942 A38 1.99446 0.00001 -0.00002 0.00002 0.00000 1.99446 A39 2.08894 0.00000 0.00003 -0.00003 0.00000 2.08894 A40 2.19977 0.00000 0.00000 0.00000 0.00000 2.19977 A41 1.99446 0.00001 -0.00002 0.00002 0.00000 1.99446 A42 2.19977 0.00000 -0.00001 0.00000 0.00000 2.19977 A43 2.08894 0.00000 0.00003 -0.00003 0.00000 2.08894 A44 1.85952 0.00004 0.00039 0.00004 0.00043 1.85995 A45 1.89707 -0.00008 -0.00049 -0.00013 -0.00061 1.89645 A46 1.92628 0.00001 -0.00001 -0.00004 -0.00005 1.92623 A47 1.87420 0.00003 0.00014 0.00006 0.00020 1.87440 A48 1.94357 0.00000 -0.00002 0.00010 0.00008 1.94365 A49 1.95946 0.00000 0.00000 -0.00004 -0.00003 1.95942 D1 0.01707 0.00003 0.00095 0.00005 0.00100 0.01807 D2 -2.05543 0.00003 0.00051 0.00007 0.00057 -2.05485 D3 2.09546 0.00003 0.00036 0.00025 0.00061 2.09607 D4 3.13389 -0.00003 -0.00080 -0.00021 -0.00100 3.13289 D5 1.06139 -0.00004 -0.00124 -0.00019 -0.00143 1.05996 D6 -1.07091 -0.00004 -0.00139 -0.00001 -0.00140 -1.07230 D7 -0.02868 -0.00006 -0.00166 -0.00008 -0.00174 -0.03042 D8 3.13299 0.00000 -0.00025 0.00013 -0.00011 3.13288 D9 -0.00005 0.00000 0.00006 -0.00001 0.00005 0.00001 D10 -2.04181 -0.00004 -0.00061 0.00026 -0.00036 -2.04216 D11 2.12335 -0.00006 -0.00123 0.00037 -0.00086 2.12250 D12 2.04174 0.00004 0.00074 -0.00029 0.00044 2.04218 D13 -0.00002 0.00000 0.00006 -0.00003 0.00003 0.00001 D14 -2.11805 -0.00002 -0.00056 0.00009 -0.00046 -2.11851 D15 -2.12344 0.00006 0.00135 -0.00040 0.00096 -2.12248 D16 2.11799 0.00002 0.00067 -0.00013 0.00055 2.11853 D17 -0.00004 0.00000 0.00006 -0.00001 0.00005 0.00001 D18 -3.08664 0.00003 0.00089 -0.00020 0.00069 -3.08595 D19 -1.07187 0.00004 0.00101 -0.00017 0.00085 -1.07103 D20 1.08411 0.00000 0.00068 -0.00032 0.00036 1.08447 D21 -1.06421 0.00001 0.00020 0.00001 0.00021 -1.06399 D22 0.95056 0.00003 0.00032 0.00004 0.00037 0.95093 D23 3.10654 -0.00001 -0.00001 -0.00011 -0.00012 3.10643 D24 1.07207 0.00002 0.00068 0.00006 0.00074 1.07281 D25 3.08683 0.00004 0.00080 0.00009 0.00090 3.08773 D26 -1.04037 0.00000 0.00048 -0.00006 0.00041 -1.03996 D27 -0.01699 -0.00003 -0.00106 -0.00003 -0.00109 -0.01808 D28 -3.13379 0.00003 0.00065 0.00028 0.00093 -3.13286 D29 2.05548 -0.00003 -0.00061 -0.00003 -0.00065 2.05484 D30 -1.06131 0.00004 0.00109 0.00028 0.00137 -1.05994 D31 -2.09538 -0.00003 -0.00046 -0.00023 -0.00070 -2.09608 D32 1.07101 0.00004 0.00124 0.00008 0.00132 1.07233 D33 1.06427 -0.00002 -0.00028 -0.00001 -0.00029 1.06399 D34 -0.95050 -0.00003 -0.00041 -0.00003 -0.00044 -0.95094 D35 -3.10650 0.00001 -0.00007 0.00013 0.00006 -3.10644 D36 3.08672 -0.00003 -0.00097 0.00020 -0.00077 3.08594 D37 1.07194 -0.00005 -0.00110 0.00018 -0.00092 1.07102 D38 -1.08405 0.00000 -0.00076 0.00034 -0.00043 -1.08448 D39 -1.07200 -0.00002 -0.00077 -0.00005 -0.00082 -1.07282 D40 -3.08677 -0.00004 -0.00089 -0.00008 -0.00097 -3.08774 D41 1.04042 0.00000 -0.00055 0.00008 -0.00047 1.03995 D42 0.02865 0.00006 0.00171 0.00007 0.00178 0.03043 D43 -3.13305 0.00000 0.00032 -0.00018 0.00014 -3.13291 D44 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00002 D45 2.09776 0.00000 -0.00001 -0.00007 -0.00008 2.09767 D46 -2.11134 0.00000 0.00001 -0.00013 -0.00013 -2.11146 D47 2.11137 0.00000 0.00006 0.00008 0.00013 2.11151 D48 -2.07406 0.00000 0.00001 0.00003 0.00004 -2.07402 D49 0.00003 0.00000 0.00003 -0.00004 -0.00001 0.00002 D50 -2.09772 0.00000 0.00008 0.00002 0.00009 -2.09763 D51 0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 D52 2.07412 0.00000 0.00005 -0.00010 -0.00005 2.07408 D53 1.06910 -0.00004 -0.00025 -0.00003 -0.00028 1.06882 D54 -0.96102 0.00002 0.00006 0.00006 0.00012 -0.96090 D55 -3.11274 0.00000 -0.00003 0.00000 -0.00002 -3.11277 D56 -1.05197 -0.00003 -0.00027 -0.00007 -0.00035 -1.05232 D57 -3.08210 0.00002 0.00003 0.00002 0.00005 -3.08204 D58 1.04937 0.00000 -0.00006 -0.00004 -0.00009 1.04928 D59 -3.10218 -0.00004 -0.00027 -0.00010 -0.00037 -3.10255 D60 1.15088 0.00002 0.00004 0.00000 0.00003 1.15091 D61 -1.00084 0.00000 -0.00005 -0.00007 -0.00012 -1.00095 D62 -1.06912 0.00004 0.00021 0.00006 0.00027 -1.06884 D63 0.96101 -0.00002 -0.00010 -0.00003 -0.00013 0.96088 D64 3.11273 0.00000 -0.00001 0.00002 0.00001 3.11274 D65 3.10214 0.00004 0.00024 0.00014 0.00038 3.10252 D66 -1.15092 -0.00002 -0.00008 0.00005 -0.00002 -1.15094 D67 1.00081 0.00000 0.00001 0.00010 0.00012 1.00092 D68 1.05193 0.00003 0.00025 0.00011 0.00036 1.05229 D69 3.08206 -0.00002 -0.00007 0.00002 -0.00005 3.08201 D70 -1.04940 0.00000 0.00002 0.00007 0.00009 -1.04931 D71 0.99893 0.00003 0.00039 0.00003 0.00042 0.99935 D72 -2.14843 0.00003 0.00061 -0.00012 0.00049 -2.14794 D73 -1.00630 0.00000 0.00011 0.00001 0.00012 -1.00618 D74 2.12953 0.00000 0.00033 -0.00014 0.00019 2.12972 D75 3.13496 -0.00001 0.00003 -0.00013 -0.00010 3.13485 D76 -0.01240 -0.00002 0.00025 -0.00028 -0.00003 -0.01244 D77 -0.00002 0.00000 0.00002 0.00001 0.00003 0.00000 D78 3.13541 0.00000 0.00024 -0.00017 0.00006 3.13547 D79 -3.13542 0.00000 -0.00022 0.00017 -0.00005 -3.13547 D80 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D81 -0.99891 -0.00003 -0.00040 -0.00005 -0.00044 -0.99935 D82 1.00633 0.00000 -0.00012 -0.00003 -0.00015 1.00618 D83 -3.13492 0.00001 -0.00005 0.00012 0.00007 -3.13485 D84 2.14841 -0.00003 -0.00060 0.00012 -0.00048 2.14794 D85 -2.12953 0.00000 -0.00032 0.00014 -0.00018 -2.12971 D86 0.01240 0.00002 -0.00025 0.00029 0.00004 0.01244 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.002874 0.001800 NO RMS Displacement 0.000660 0.001200 YES Predicted change in Energy=-8.772768D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.365580 1.142444 -0.221109 2 6 0 0.003676 0.774568 -0.762810 3 6 0 0.003441 -0.774046 -0.763377 4 6 0 1.365229 -1.142735 -0.221936 5 8 0 2.122405 -0.000361 0.054139 6 1 0 -0.093146 1.182633 -1.802709 7 1 0 -0.093491 -1.181317 -1.803577 8 8 0 1.917568 -2.209639 -0.010977 9 8 0 1.918235 2.209027 -0.009353 10 6 0 -2.449329 0.763748 -0.540593 11 6 0 -2.449558 -0.762628 -0.541169 12 6 0 -1.156504 -1.289569 0.101086 13 6 0 -1.049417 -0.672361 1.466885 14 6 0 -1.049206 0.671561 1.467382 15 6 0 -1.156105 1.289812 0.102039 16 1 0 -2.532688 1.154621 -1.586071 17 1 0 -3.326191 -1.150604 0.036547 18 1 0 -1.146667 -2.406994 0.139174 19 1 0 -0.985836 -1.316107 2.348717 20 1 0 -0.985423 1.314633 2.349690 21 1 0 -1.145919 2.407206 0.140948 22 1 0 -2.533009 -1.152685 -1.586947 23 1 0 -3.325829 1.151551 0.037442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511144 0.000000 3 C 2.412968 1.548614 0.000000 4 C 2.285180 2.412969 1.511144 0.000000 5 O 1.398052 2.399361 2.399361 1.398053 0.000000 6 H 2.151965 1.121286 2.217687 3.167497 3.123464 7 H 3.167485 2.217684 1.121286 2.151962 3.123454 8 O 3.403720 3.624048 2.508169 1.219781 2.219709 9 O 1.219781 2.508168 3.624046 3.403721 2.219709 10 C 3.846948 2.463073 2.903536 4.276338 4.673149 11 C 4.276332 2.903524 2.463069 3.846946 4.673146 12 C 3.518438 2.520515 1.535752 2.546574 3.523565 13 C 3.460499 2.859047 2.468384 2.983937 3.536650 14 C 2.983944 2.468385 2.859043 3.460485 3.536644 15 C 2.546573 1.535751 2.520516 3.518432 3.523559 16 H 4.130346 2.693574 3.290674 4.725724 5.068941 17 H 5.228496 3.928520 3.445014 4.698542 5.568714 18 H 4.363451 3.501314 2.191772 2.835202 4.060289 19 H 4.263523 3.877067 3.310230 3.487953 4.081352 20 H 3.487960 3.310233 3.877063 4.263506 4.081343 21 H 2.835195 2.191770 3.501314 4.363442 4.060278 22 H 4.725688 3.290634 2.693550 4.130328 5.068915 23 H 4.698537 3.445014 3.928521 5.228484 5.568702 6 7 8 9 10 6 H 0.000000 7 H 2.363950 0.000000 8 O 4.331372 2.883612 0.000000 9 O 2.883620 4.331364 4.418666 0.000000 10 C 2.705550 3.305810 5.309548 4.631054 0.000000 11 C 3.305783 2.705555 4.631062 5.309537 1.526376 12 C 3.296506 2.183909 3.210764 4.659012 2.509832 13 C 3.878879 3.445106 3.653806 4.391882 2.837628 14 C 3.445104 3.878881 4.391878 3.653799 2.449654 15 C 2.183903 3.296513 4.659012 3.210752 1.536928 16 H 2.449302 3.384316 5.796891 4.838236 1.119265 17 H 4.390836 3.719859 5.349843 6.228421 2.183282 18 H 4.215002 2.527004 3.074252 5.542863 3.494656 19 H 4.926959 4.249234 3.846596 5.140105 3.849119 20 H 4.249235 4.926960 5.140096 3.846589 3.286370 21 H 2.526997 4.215007 5.542859 3.074232 2.205523 22 H 3.384257 2.449285 4.838230 5.796851 2.185079 23 H 3.719860 4.390858 6.228415 5.349827 1.119271 11 12 13 14 15 11 C 0.000000 12 C 1.536928 0.000000 13 C 2.449659 1.502604 0.000000 14 C 2.837633 2.392552 1.343922 0.000000 15 C 2.509830 2.579381 2.392553 1.502606 0.000000 16 H 2.185080 3.273293 3.854672 3.428941 2.182423 17 H 1.119271 2.175090 2.730986 3.248420 3.266373 18 H 2.205524 1.118118 2.186602 3.354271 3.697005 19 H 3.286375 2.254257 1.093653 2.175221 3.444904 20 H 3.849126 3.444903 2.175221 1.093653 2.254259 21 H 3.494655 3.697005 3.354274 2.186606 1.118118 22 H 1.119267 2.182420 3.428942 3.854668 3.273274 23 H 2.183283 3.266357 3.248387 2.730958 2.175084 16 17 18 19 20 16 H 0.000000 17 H 2.928583 0.000000 18 H 4.193165 2.517812 0.000000 19 H 4.896917 3.294052 2.469409 0.000000 20 H 4.232002 4.111839 4.331615 2.630740 0.000000 21 H 2.544542 4.174027 4.814201 4.331619 2.469415 22 H 2.307306 1.806896 2.544549 4.232009 4.896916 23 H 1.806897 2.302155 4.174009 4.111799 3.294023 21 22 23 21 H 0.000000 22 H 4.193145 0.000000 23 H 2.517815 2.928601 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453754 -1.142592 -0.182608 2 6 0 -0.102973 -0.774306 -0.751213 3 6 0 -0.102977 0.774308 -0.751211 4 6 0 -1.453756 1.142588 -0.182597 5 8 0 -2.205111 -0.000005 0.108094 6 1 0 -0.026839 -1.181974 -1.792986 7 1 0 -0.026859 1.181976 -1.792986 8 8 0 -2.001937 2.209329 0.039726 9 8 0 -2.001922 -2.209337 0.039727 10 6 0 2.353972 -0.763189 -0.577933 11 6 0 2.353965 0.763188 -0.577949 12 6 0 1.073893 1.289693 0.090149 13 6 0 0.994143 0.671967 1.457583 14 6 0 0.994139 -0.671955 1.457586 15 6 0 1.073892 -1.289688 0.090155 16 1 0 2.416532 -1.153665 -1.625009 17 1 0 3.241883 1.151086 -0.017677 18 1 0 1.064652 2.407103 0.128839 19 1 0 0.948058 1.315379 2.340745 20 1 0 0.948051 -1.315361 2.340752 21 1 0 1.064648 -2.407098 0.128846 22 1 0 2.416496 1.153641 -1.625037 23 1 0 3.241877 -1.151069 -0.017628 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3073994 0.8808331 0.6588373 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0996490740 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160170825062 A.U. after 9 cycles Convg = 0.5634D-08 -V/T = 0.9966 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 -0.000003018 -0.000005021 -0.000003340 2 6 -0.000003859 0.000011363 -0.000012937 3 6 -0.000004163 -0.000011474 -0.000012269 4 6 -0.000001475 0.000006437 -0.000006387 5 8 0.000036244 -0.000000466 0.000011788 6 1 0.000003902 -0.000001810 -0.000021355 7 1 0.000003404 0.000001408 -0.000021048 8 8 0.000010095 -0.000015621 0.000010126 9 8 0.000010569 0.000015090 0.000008837 10 6 0.000002823 -0.000000541 0.000009436 11 6 0.000002736 0.000000416 0.000008099 12 6 -0.000019741 -0.000002100 -0.000030893 13 6 -0.000011348 0.000003771 0.000028149 14 6 -0.000011530 -0.000003091 0.000027917 15 6 -0.000019438 0.000001775 -0.000029667 16 1 0.000006364 0.000002794 0.000006418 17 1 0.000005142 -0.000005108 0.000003872 18 1 -0.000012567 -0.000006951 -0.000000575 19 1 0.000003656 0.000000405 0.000006830 20 1 0.000003666 -0.000000312 0.000006640 21 1 -0.000012575 0.000006834 -0.000000138 22 1 0.000006138 -0.000002608 0.000007169 23 1 0.000004975 0.000004812 0.000003328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036244 RMS 0.000011715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000034106 RMS 0.000008544 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.53D-07 DEPred=-8.77D-07 R= 9.73D-01 Trust test= 9.73D-01 RLast= 5.85D-03 DXMaxT set to 1.50D-01 ITU= 0 1 -1 0 Eigenvalues --- 0.00416 0.00619 0.00820 0.01090 0.01292 Eigenvalues --- 0.01717 0.01960 0.02008 0.02615 0.03097 Eigenvalues --- 0.03236 0.03742 0.04237 0.04522 0.04606 Eigenvalues --- 0.04826 0.04868 0.05031 0.05220 0.05425 Eigenvalues --- 0.05667 0.06191 0.07511 0.07789 0.07871 Eigenvalues --- 0.07949 0.08140 0.08831 0.09413 0.10548 Eigenvalues --- 0.12249 0.15999 0.16003 0.16367 0.18661 Eigenvalues --- 0.21002 0.24694 0.24767 0.24936 0.24993 Eigenvalues --- 0.26648 0.27129 0.28917 0.28942 0.29761 Eigenvalues --- 0.29835 0.30867 0.31301 0.31448 0.31621 Eigenvalues --- 0.31633 0.31633 0.31636 0.31747 0.31753 Eigenvalues --- 0.34378 0.34389 0.38133 0.42598 0.44622 Eigenvalues --- 0.50368 0.95468 0.95497 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.21567461D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.75762 0.12709 0.05394 0.06135 Iteration 1 RMS(Cart)= 0.00009465 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85565 0.00003 0.00007 0.00000 0.00007 2.85571 R2 2.64194 0.00002 0.00000 0.00003 0.00003 2.64197 R3 2.30505 0.00002 0.00000 0.00001 0.00002 2.30507 R4 2.92646 0.00001 -0.00003 0.00008 0.00005 2.92651 R5 2.11892 0.00002 -0.00005 0.00010 0.00005 2.11897 R6 2.90215 0.00003 0.00010 -0.00002 0.00008 2.90223 R7 2.85565 0.00003 0.00007 0.00000 0.00007 2.85571 R8 2.11892 0.00002 -0.00005 0.00010 0.00005 2.11897 R9 2.90215 0.00003 0.00010 -0.00002 0.00008 2.90223 R10 2.64194 0.00002 0.00001 0.00002 0.00003 2.64197 R11 2.30505 0.00002 0.00000 0.00001 0.00002 2.30507 R12 2.88443 0.00001 0.00001 -0.00002 -0.00001 2.88443 R13 2.90437 -0.00002 -0.00007 0.00001 -0.00006 2.90431 R14 2.11510 -0.00001 0.00000 -0.00001 -0.00001 2.11509 R15 2.11512 0.00000 0.00000 0.00000 0.00000 2.11512 R16 2.90437 -0.00002 -0.00007 0.00001 -0.00006 2.90431 R17 2.11511 0.00000 0.00000 0.00000 0.00000 2.11512 R18 2.11511 -0.00001 0.00000 -0.00001 -0.00001 2.11509 R19 2.83951 0.00003 0.00004 0.00005 0.00009 2.83960 R20 2.11294 0.00001 0.00000 0.00001 0.00002 2.11295 R21 2.53964 0.00000 0.00000 0.00002 0.00001 2.53966 R22 2.06671 0.00001 0.00000 0.00001 0.00001 2.06672 R23 2.83951 0.00003 0.00004 0.00005 0.00009 2.83960 R24 2.06671 0.00001 0.00000 0.00001 0.00001 2.06672 R25 2.11294 0.00001 0.00000 0.00001 0.00002 2.11295 A1 1.93848 0.00001 0.00001 0.00003 0.00003 1.93852 A2 2.32325 0.00000 -0.00001 0.00001 0.00000 2.32324 A3 2.02118 -0.00001 0.00001 -0.00004 -0.00003 2.02116 A4 1.81699 0.00000 0.00000 -0.00001 -0.00002 1.81697 A5 1.89830 0.00000 0.00009 -0.00005 0.00004 1.89833 A6 1.97911 0.00000 -0.00013 0.00006 -0.00007 1.97904 A7 1.94290 0.00000 -0.00001 -0.00002 -0.00003 1.94287 A8 1.91303 0.00000 -0.00001 -0.00001 -0.00002 1.91301 A9 1.91236 0.00001 0.00006 0.00004 0.00009 1.91246 A10 1.81699 0.00000 0.00000 -0.00002 -0.00002 1.81697 A11 1.94289 0.00000 -0.00001 -0.00001 -0.00003 1.94287 A12 1.91303 0.00000 -0.00001 -0.00001 -0.00002 1.91301 A13 1.89829 0.00000 0.00009 -0.00005 0.00004 1.89833 A14 1.97911 0.00000 -0.00013 0.00006 -0.00007 1.97904 A15 1.91237 0.00001 0.00006 0.00003 0.00009 1.91246 A16 1.93848 0.00001 0.00001 0.00003 0.00003 1.93852 A17 2.32325 0.00000 -0.00001 0.00001 0.00000 2.32325 A18 2.02118 -0.00001 0.00001 -0.00003 -0.00003 2.02115 A19 1.91332 -0.00001 -0.00001 -0.00003 -0.00004 1.91329 A20 1.92044 0.00000 0.00001 0.00000 0.00001 1.92045 A21 1.92715 0.00000 0.00000 0.00003 0.00003 1.92718 A22 1.92469 0.00000 0.00001 0.00003 0.00004 1.92473 A23 1.91102 -0.00001 -0.00002 -0.00003 -0.00005 1.91097 A24 1.90117 -0.00001 0.00000 -0.00005 -0.00005 1.90112 A25 1.87871 0.00000 0.00001 0.00001 0.00002 1.87873 A26 1.92045 0.00000 0.00001 0.00000 0.00001 1.92045 A27 1.92469 0.00000 0.00001 0.00003 0.00004 1.92473 A28 1.92715 0.00000 0.00000 0.00003 0.00004 1.92718 A29 1.90118 -0.00001 0.00000 -0.00005 -0.00005 1.90112 A30 1.91101 -0.00001 -0.00002 -0.00002 -0.00005 1.91097 A31 1.87871 0.00000 0.00001 0.00001 0.00002 1.87873 A32 1.85994 0.00000 0.00001 0.00007 0.00008 1.86002 A33 1.89645 0.00001 0.00000 0.00000 0.00000 1.89646 A34 1.92624 0.00000 0.00001 0.00004 0.00005 1.92628 A35 1.87441 -0.00001 0.00000 -0.00004 -0.00005 1.87436 A36 1.94365 0.00000 -0.00003 -0.00005 -0.00008 1.94357 A37 1.95942 0.00000 0.00001 -0.00001 0.00000 1.95942 A38 1.99446 0.00000 -0.00001 -0.00001 -0.00002 1.99445 A39 2.08894 0.00001 0.00001 0.00002 0.00003 2.08897 A40 2.19977 0.00000 0.00000 -0.00001 -0.00001 2.19975 A41 1.99446 0.00000 -0.00001 -0.00001 -0.00002 1.99445 A42 2.19977 0.00000 0.00000 -0.00001 -0.00001 2.19975 A43 2.08894 0.00001 0.00001 0.00002 0.00003 2.08897 A44 1.85995 0.00000 0.00001 0.00007 0.00008 1.86003 A45 1.89645 0.00001 0.00000 0.00000 0.00000 1.89646 A46 1.92623 0.00000 0.00001 0.00004 0.00005 1.92628 A47 1.87440 -0.00001 -0.00001 -0.00004 -0.00004 1.87435 A48 1.94365 0.00000 -0.00003 -0.00005 -0.00008 1.94357 A49 1.95942 0.00000 0.00001 -0.00001 0.00000 1.95942 D1 0.01807 0.00000 -0.00001 0.00007 0.00007 0.01814 D2 -2.05485 0.00001 -0.00003 0.00013 0.00009 -2.05476 D3 2.09607 0.00000 -0.00008 0.00008 -0.00001 2.09606 D4 3.13289 0.00000 0.00009 0.00003 0.00012 3.13301 D5 1.05996 0.00001 0.00006 0.00009 0.00015 1.06011 D6 -1.07230 0.00000 0.00001 0.00004 0.00005 -1.07226 D7 -0.03042 0.00000 0.00000 -0.00010 -0.00010 -0.03053 D8 3.13288 0.00000 -0.00007 -0.00007 -0.00015 3.13274 D9 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 D10 -2.04216 0.00000 -0.00009 0.00006 -0.00003 -2.04220 D11 2.12250 0.00000 -0.00015 0.00004 -0.00011 2.12238 D12 2.04218 0.00000 0.00011 -0.00010 0.00001 2.04219 D13 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 D14 -2.11851 0.00000 -0.00005 -0.00004 -0.00009 -2.11860 D15 -2.12248 0.00000 0.00016 -0.00007 0.00009 -2.12239 D16 2.11853 0.00000 0.00007 0.00001 0.00007 2.11860 D17 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 D18 -3.08595 0.00001 0.00009 0.00004 0.00013 -3.08582 D19 -1.07103 0.00000 0.00009 0.00003 0.00012 -1.07091 D20 1.08447 0.00001 0.00011 0.00004 0.00015 1.08462 D21 -1.06399 0.00001 0.00001 0.00004 0.00005 -1.06395 D22 0.95093 0.00000 0.00001 0.00003 0.00004 0.95097 D23 3.10643 0.00000 0.00003 0.00004 0.00007 3.10650 D24 1.07281 0.00000 0.00002 0.00004 0.00006 1.07287 D25 3.08773 0.00000 0.00002 0.00003 0.00005 3.08778 D26 -1.03996 0.00000 0.00004 0.00004 0.00008 -1.03988 D27 -0.01808 0.00000 -0.00001 -0.00004 -0.00005 -0.01813 D28 -3.13286 0.00000 -0.00011 -0.00007 -0.00019 -3.13305 D29 2.05484 0.00000 0.00002 -0.00009 -0.00007 2.05477 D30 -1.05994 -0.00001 -0.00009 -0.00012 -0.00021 -1.06015 D31 -2.09608 0.00000 0.00007 -0.00005 0.00002 -2.09605 D32 1.07233 0.00000 -0.00003 -0.00008 -0.00011 1.07222 D33 1.06399 -0.00001 -0.00001 -0.00003 -0.00004 1.06395 D34 -0.95094 0.00000 -0.00001 -0.00001 -0.00003 -0.95097 D35 -3.10644 0.00000 -0.00003 -0.00003 -0.00006 -3.10650 D36 3.08594 -0.00001 -0.00010 -0.00002 -0.00011 3.08583 D37 1.07102 0.00000 -0.00010 0.00000 -0.00010 1.07092 D38 -1.08448 -0.00001 -0.00012 -0.00002 -0.00014 -1.08461 D39 -1.07282 0.00000 -0.00003 -0.00002 -0.00005 -1.07287 D40 -3.08774 0.00000 -0.00003 -0.00001 -0.00004 -3.08778 D41 1.03995 0.00000 -0.00005 -0.00002 -0.00007 1.03988 D42 0.03043 0.00000 0.00000 0.00009 0.00009 0.03052 D43 -3.13291 0.00000 0.00009 0.00012 0.00020 -3.13270 D44 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 D45 2.09767 0.00000 0.00002 -0.00006 -0.00004 2.09763 D46 -2.11146 0.00000 0.00003 -0.00001 0.00002 -2.11144 D47 2.11151 0.00000 -0.00002 -0.00002 -0.00004 2.11147 D48 -2.07402 -0.00001 -0.00001 -0.00007 -0.00008 -2.07410 D49 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00002 D50 -2.09763 0.00000 0.00000 0.00003 0.00003 -2.09760 D51 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00002 D52 2.07408 0.00001 0.00003 0.00003 0.00006 2.07413 D53 1.06882 0.00000 0.00000 -0.00002 -0.00002 1.06880 D54 -0.96090 -0.00001 -0.00001 -0.00003 -0.00004 -0.96094 D55 -3.11277 0.00000 0.00000 0.00004 0.00004 -3.11273 D56 -1.05232 0.00000 0.00000 -0.00004 -0.00004 -1.05236 D57 -3.08204 -0.00001 0.00000 -0.00006 -0.00006 -3.08210 D58 1.04928 0.00000 0.00001 0.00002 0.00002 1.04930 D59 -3.10255 0.00000 0.00001 -0.00001 0.00000 -3.10255 D60 1.15091 0.00000 0.00000 -0.00003 -0.00002 1.15089 D61 -1.00095 0.00001 0.00001 0.00005 0.00006 -1.00089 D62 -1.06884 0.00000 0.00000 0.00003 0.00003 -1.06882 D63 0.96088 0.00001 0.00000 0.00005 0.00005 0.96093 D64 3.11274 0.00000 -0.00001 -0.00003 -0.00003 3.11271 D65 3.10252 0.00000 -0.00002 0.00003 0.00001 3.10253 D66 -1.15094 0.00000 -0.00002 0.00005 0.00003 -1.15091 D67 1.00092 -0.00001 -0.00002 -0.00002 -0.00005 1.00087 D68 1.05229 0.00000 -0.00001 0.00006 0.00005 1.05234 D69 3.08201 0.00001 -0.00001 0.00008 0.00007 3.08208 D70 -1.04931 0.00000 -0.00002 0.00000 -0.00001 -1.04932 D71 0.99935 0.00000 0.00001 0.00002 0.00004 0.99939 D72 -2.14794 0.00000 0.00006 0.00006 0.00012 -2.14782 D73 -1.00618 0.00000 0.00000 -0.00004 -0.00003 -1.00621 D74 2.12972 0.00000 0.00005 0.00000 0.00004 2.12976 D75 3.13485 0.00001 0.00003 0.00007 0.00010 3.13495 D76 -0.01244 0.00001 0.00008 0.00010 0.00018 -0.01226 D77 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D78 3.13547 0.00000 0.00005 0.00003 0.00008 3.13556 D79 -3.13547 0.00000 -0.00005 -0.00004 -0.00009 -3.13556 D80 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D81 -0.99935 0.00000 -0.00001 -0.00002 -0.00003 -0.99939 D82 1.00618 0.00000 0.00000 0.00004 0.00004 1.00622 D83 -3.13485 -0.00001 -0.00003 -0.00007 -0.00010 -3.13495 D84 2.14794 0.00000 -0.00006 -0.00006 -0.00012 2.14782 D85 -2.12971 0.00000 -0.00005 0.00000 -0.00005 -2.12976 D86 0.01244 -0.00001 -0.00008 -0.00010 -0.00018 0.01226 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000455 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-2.628564D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5111 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3981 -DE/DX = 0.0 ! ! R3 R(1,9) 1.2198 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5486 -DE/DX = 0.0 ! ! R5 R(2,6) 1.1213 -DE/DX = 0.0 ! ! R6 R(2,15) 1.5358 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5111 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1213 -DE/DX = 0.0 ! ! R9 R(3,12) 1.5358 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3981 -DE/DX = 0.0 ! ! R11 R(4,8) 1.2198 -DE/DX = 0.0 ! ! R12 R(10,11) 1.5264 -DE/DX = 0.0 ! ! R13 R(10,15) 1.5369 -DE/DX = 0.0 ! ! R14 R(10,16) 1.1193 -DE/DX = 0.0 ! ! R15 R(10,23) 1.1193 -DE/DX = 0.0 ! ! R16 R(11,12) 1.5369 -DE/DX = 0.0 ! ! R17 R(11,17) 1.1193 -DE/DX = 0.0 ! ! R18 R(11,22) 1.1193 -DE/DX = 0.0 ! ! R19 R(12,13) 1.5026 -DE/DX = 0.0 ! ! R20 R(12,18) 1.1181 -DE/DX = 0.0 ! ! R21 R(13,14) 1.3439 -DE/DX = 0.0 ! ! R22 R(13,19) 1.0937 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5026 -DE/DX = 0.0 ! ! R24 R(14,20) 1.0937 -DE/DX = 0.0 ! ! R25 R(15,21) 1.1181 -DE/DX = 0.0 ! ! A1 A(2,1,5) 111.067 -DE/DX = 0.0 ! ! A2 A(2,1,9) 133.1123 -DE/DX = 0.0 ! ! A3 A(5,1,9) 115.8052 -DE/DX = 0.0 ! ! A4 A(1,2,3) 104.1056 -DE/DX = 0.0 ! ! A5 A(1,2,6) 108.7644 -DE/DX = 0.0 ! ! A6 A(1,2,15) 113.3945 -DE/DX = 0.0 ! ! A7 A(3,2,6) 111.3198 -DE/DX = 0.0 ! ! A8 A(3,2,15) 109.6085 -DE/DX = 0.0 ! ! A9 A(6,2,15) 109.5702 -DE/DX = 0.0 ! ! A10 A(2,3,4) 104.1057 -DE/DX = 0.0 ! ! A11 A(2,3,7) 111.3196 -DE/DX = 0.0 ! ! A12 A(2,3,12) 109.6084 -DE/DX = 0.0 ! ! A13 A(4,3,7) 108.7642 -DE/DX = 0.0 ! ! A14 A(4,3,12) 113.3946 -DE/DX = 0.0 ! ! A15 A(7,3,12) 109.5706 -DE/DX = 0.0 ! ! A16 A(3,4,5) 111.0669 -DE/DX = 0.0 ! ! A17 A(3,4,8) 133.1124 -DE/DX = 0.0 ! ! A18 A(5,4,8) 115.8051 -DE/DX = 0.0 ! ! A19 A(1,5,4) 109.6253 -DE/DX = 0.0 ! ! A20 A(11,10,15) 110.0334 -DE/DX = 0.0 ! ! A21 A(11,10,16) 110.4176 -DE/DX = 0.0 ! ! A22 A(11,10,23) 110.2768 -DE/DX = 0.0 ! ! A23 A(15,10,16) 109.4933 -DE/DX = 0.0 ! ! A24 A(15,10,23) 108.929 -DE/DX = 0.0 ! ! A25 A(16,10,23) 107.6422 -DE/DX = 0.0 ! ! A26 A(10,11,12) 110.0335 -DE/DX = 0.0 ! ! A27 A(10,11,17) 110.2768 -DE/DX = 0.0 ! ! A28 A(10,11,22) 110.4174 -DE/DX = 0.0 ! ! A29 A(12,11,17) 108.9294 -DE/DX = 0.0 ! ! A30 A(12,11,22) 109.493 -DE/DX = 0.0 ! ! A31 A(17,11,22) 107.6421 -DE/DX = 0.0 ! ! A32 A(3,12,11) 106.5669 -DE/DX = 0.0 ! ! A33 A(3,12,13) 108.6588 -DE/DX = 0.0 ! ! A34 A(3,12,18) 110.3652 -DE/DX = 0.0 ! ! A35 A(11,12,13) 107.3955 -DE/DX = 0.0 ! ! A36 A(11,12,18) 111.3632 -DE/DX = 0.0 ! ! A37 A(13,12,18) 112.2665 -DE/DX = 0.0 ! ! A38 A(12,13,14) 114.2743 -DE/DX = 0.0 ! ! A39 A(12,13,19) 119.6874 -DE/DX = 0.0 ! ! A40 A(14,13,19) 126.0373 -DE/DX = 0.0 ! ! A41 A(13,14,15) 114.2743 -DE/DX = 0.0 ! ! A42 A(13,14,20) 126.0373 -DE/DX = 0.0 ! ! A43 A(15,14,20) 119.6875 -DE/DX = 0.0 ! ! A44 A(2,15,10) 106.5672 -DE/DX = 0.0 ! ! A45 A(2,15,14) 108.6588 -DE/DX = 0.0 ! ! A46 A(2,15,21) 110.365 -DE/DX = 0.0 ! ! A47 A(10,15,14) 107.3952 -DE/DX = 0.0 ! ! A48 A(10,15,21) 111.3631 -DE/DX = 0.0 ! ! A49 A(14,15,21) 112.2667 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 1.0354 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -117.7344 -DE/DX = 0.0 ! ! D3 D(5,1,2,15) 120.0958 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 179.5011 -DE/DX = 0.0 ! ! D5 D(9,1,2,6) 60.7313 -DE/DX = 0.0 ! ! D6 D(9,1,2,15) -61.4385 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) -1.7432 -DE/DX = 0.0 ! ! D8 D(9,1,5,4) 179.5009 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0004 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) -117.0074 -DE/DX = 0.0 ! ! D11 D(1,2,3,12) 121.6102 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) 117.0086 -DE/DX = 0.0 ! ! D13 D(6,2,3,7) 0.0008 -DE/DX = 0.0 ! ! D14 D(6,2,3,12) -121.3817 -DE/DX = 0.0 ! ! D15 D(15,2,3,4) -121.6093 -DE/DX = 0.0 ! ! D16 D(15,2,3,7) 121.3829 -DE/DX = 0.0 ! ! D17 D(15,2,3,12) 0.0005 -DE/DX = 0.0 ! ! D18 D(1,2,15,10) -176.812 -DE/DX = 0.0 ! ! D19 D(1,2,15,14) -61.3654 -DE/DX = 0.0 ! ! D20 D(1,2,15,21) 62.1355 -DE/DX = 0.0 ! ! D21 D(3,2,15,10) -60.9624 -DE/DX = 0.0 ! ! D22 D(3,2,15,14) 54.4842 -DE/DX = 0.0 ! ! D23 D(3,2,15,21) 177.9851 -DE/DX = 0.0 ! ! D24 D(6,2,15,10) 61.4674 -DE/DX = 0.0 ! ! D25 D(6,2,15,14) 176.914 -DE/DX = 0.0 ! ! D26 D(6,2,15,21) -59.585 -DE/DX = 0.0 ! ! D27 D(2,3,4,5) -1.0361 -DE/DX = 0.0 ! ! D28 D(2,3,4,8) -179.4997 -DE/DX = 0.0 ! ! D29 D(7,3,4,5) 117.7334 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) -60.7303 -DE/DX = 0.0 ! ! D31 D(12,3,4,5) -120.0965 -DE/DX = 0.0 ! ! D32 D(12,3,4,8) 61.4399 -DE/DX = 0.0 ! ! D33 D(2,3,12,11) 60.9619 -DE/DX = 0.0 ! ! D34 D(2,3,12,13) -54.4849 -DE/DX = 0.0 ! ! D35 D(2,3,12,18) -177.9856 -DE/DX = 0.0 ! ! D36 D(4,3,12,11) 176.8116 -DE/DX = 0.0 ! ! D37 D(4,3,12,13) 61.3648 -DE/DX = 0.0 ! ! D38 D(4,3,12,18) -62.1359 -DE/DX = 0.0 ! ! D39 D(7,3,12,11) -61.4678 -DE/DX = 0.0 ! ! D40 D(7,3,12,13) -176.9146 -DE/DX = 0.0 ! ! D41 D(7,3,12,18) 59.5846 -DE/DX = 0.0 ! ! D42 D(3,4,5,1) 1.7435 -DE/DX = 0.0 ! ! D43 D(8,4,5,1) -179.5023 -DE/DX = 0.0 ! ! D44 D(15,10,11,12) 0.001 -DE/DX = 0.0 ! ! D45 D(15,10,11,17) 120.1878 -DE/DX = 0.0 ! ! D46 D(15,10,11,22) -120.978 -DE/DX = 0.0 ! ! D47 D(16,10,11,12) 120.9804 -DE/DX = 0.0 ! ! D48 D(16,10,11,17) -118.8327 -DE/DX = 0.0 ! ! D49 D(16,10,11,22) 0.0014 -DE/DX = 0.0 ! ! D50 D(23,10,11,12) -120.1852 -DE/DX = 0.0 ! ! D51 D(23,10,11,17) 0.0016 -DE/DX = 0.0 ! ! D52 D(23,10,11,22) 118.8358 -DE/DX = 0.0 ! ! D53 D(11,10,15,2) 61.2389 -DE/DX = 0.0 ! ! D54 D(11,10,15,14) -55.0556 -DE/DX = 0.0 ! ! D55 D(11,10,15,21) -178.3484 -DE/DX = 0.0 ! ! D56 D(16,10,15,2) -60.2934 -DE/DX = 0.0 ! ! D57 D(16,10,15,14) -176.588 -DE/DX = 0.0 ! ! D58 D(16,10,15,21) 60.1192 -DE/DX = 0.0 ! ! D59 D(23,10,15,2) -177.7629 -DE/DX = 0.0 ! ! D60 D(23,10,15,14) 65.9425 -DE/DX = 0.0 ! ! D61 D(23,10,15,21) -57.3503 -DE/DX = 0.0 ! ! D62 D(10,11,12,3) -61.2403 -DE/DX = 0.0 ! ! D63 D(10,11,12,13) 55.0543 -DE/DX = 0.0 ! ! D64 D(10,11,12,18) 178.3471 -DE/DX = 0.0 ! ! D65 D(17,11,12,3) 177.7612 -DE/DX = 0.0 ! ! D66 D(17,11,12,13) -65.9442 -DE/DX = 0.0 ! ! D67 D(17,11,12,18) 57.3486 -DE/DX = 0.0 ! ! D68 D(22,11,12,3) 60.2917 -DE/DX = 0.0 ! ! D69 D(22,11,12,13) 176.5863 -DE/DX = 0.0 ! ! D70 D(22,11,12,18) -60.1209 -DE/DX = 0.0 ! ! D71 D(3,12,13,14) 57.2586 -DE/DX = 0.0 ! ! D72 D(3,12,13,19) -123.0677 -DE/DX = 0.0 ! ! D73 D(11,12,13,14) -57.6499 -DE/DX = 0.0 ! ! D74 D(11,12,13,19) 122.0238 -DE/DX = 0.0 ! ! D75 D(18,12,13,14) 179.6137 -DE/DX = 0.0 ! ! D76 D(18,12,13,19) -0.7125 -DE/DX = 0.0 ! ! D77 D(12,13,14,15) 0.0002 -DE/DX = 0.0 ! ! D78 D(12,13,14,20) 179.6495 -DE/DX = 0.0 ! ! D79 D(19,13,14,15) -179.6492 -DE/DX = 0.0 ! ! D80 D(19,13,14,20) 0.0 -DE/DX = 0.0 ! ! D81 D(13,14,15,2) -57.2587 -DE/DX = 0.0 ! ! D82 D(13,14,15,10) 57.6499 -DE/DX = 0.0 ! ! D83 D(13,14,15,21) -179.6139 -DE/DX = 0.0 ! ! D84 D(20,14,15,2) 123.0678 -DE/DX = 0.0 ! ! D85 D(20,14,15,10) -122.0236 -DE/DX = 0.0 ! ! D86 D(20,14,15,21) 0.7126 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.365580 1.142444 -0.221109 2 6 0 0.003676 0.774568 -0.762810 3 6 0 0.003441 -0.774046 -0.763377 4 6 0 1.365229 -1.142735 -0.221936 5 8 0 2.122405 -0.000361 0.054139 6 1 0 -0.093146 1.182633 -1.802709 7 1 0 -0.093491 -1.181317 -1.803577 8 8 0 1.917568 -2.209639 -0.010977 9 8 0 1.918235 2.209027 -0.009353 10 6 0 -2.449329 0.763748 -0.540593 11 6 0 -2.449558 -0.762628 -0.541169 12 6 0 -1.156504 -1.289569 0.101086 13 6 0 -1.049417 -0.672361 1.466885 14 6 0 -1.049206 0.671561 1.467382 15 6 0 -1.156105 1.289812 0.102039 16 1 0 -2.532688 1.154621 -1.586071 17 1 0 -3.326191 -1.150604 0.036547 18 1 0 -1.146667 -2.406994 0.139174 19 1 0 -0.985836 -1.316107 2.348717 20 1 0 -0.985423 1.314633 2.349690 21 1 0 -1.145919 2.407206 0.140948 22 1 0 -2.533009 -1.152685 -1.586947 23 1 0 -3.325829 1.151551 0.037442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511144 0.000000 3 C 2.412968 1.548614 0.000000 4 C 2.285180 2.412969 1.511144 0.000000 5 O 1.398052 2.399361 2.399361 1.398053 0.000000 6 H 2.151965 1.121286 2.217687 3.167497 3.123464 7 H 3.167485 2.217684 1.121286 2.151962 3.123454 8 O 3.403720 3.624048 2.508169 1.219781 2.219709 9 O 1.219781 2.508168 3.624046 3.403721 2.219709 10 C 3.846948 2.463073 2.903536 4.276338 4.673149 11 C 4.276332 2.903524 2.463069 3.846946 4.673146 12 C 3.518438 2.520515 1.535752 2.546574 3.523565 13 C 3.460499 2.859047 2.468384 2.983937 3.536650 14 C 2.983944 2.468385 2.859043 3.460485 3.536644 15 C 2.546573 1.535751 2.520516 3.518432 3.523559 16 H 4.130346 2.693574 3.290674 4.725724 5.068941 17 H 5.228496 3.928520 3.445014 4.698542 5.568714 18 H 4.363451 3.501314 2.191772 2.835202 4.060289 19 H 4.263523 3.877067 3.310230 3.487953 4.081352 20 H 3.487960 3.310233 3.877063 4.263506 4.081343 21 H 2.835195 2.191770 3.501314 4.363442 4.060278 22 H 4.725688 3.290634 2.693550 4.130328 5.068915 23 H 4.698537 3.445014 3.928521 5.228484 5.568702 6 7 8 9 10 6 H 0.000000 7 H 2.363950 0.000000 8 O 4.331372 2.883612 0.000000 9 O 2.883620 4.331364 4.418666 0.000000 10 C 2.705550 3.305810 5.309548 4.631054 0.000000 11 C 3.305783 2.705555 4.631062 5.309537 1.526376 12 C 3.296506 2.183909 3.210764 4.659012 2.509832 13 C 3.878879 3.445106 3.653806 4.391882 2.837628 14 C 3.445104 3.878881 4.391878 3.653799 2.449654 15 C 2.183903 3.296513 4.659012 3.210752 1.536928 16 H 2.449302 3.384316 5.796891 4.838236 1.119265 17 H 4.390836 3.719859 5.349843 6.228421 2.183282 18 H 4.215002 2.527004 3.074252 5.542863 3.494656 19 H 4.926959 4.249234 3.846596 5.140105 3.849119 20 H 4.249235 4.926960 5.140096 3.846589 3.286370 21 H 2.526997 4.215007 5.542859 3.074232 2.205523 22 H 3.384257 2.449285 4.838230 5.796851 2.185079 23 H 3.719860 4.390858 6.228415 5.349827 1.119271 11 12 13 14 15 11 C 0.000000 12 C 1.536928 0.000000 13 C 2.449659 1.502604 0.000000 14 C 2.837633 2.392552 1.343922 0.000000 15 C 2.509830 2.579381 2.392553 1.502606 0.000000 16 H 2.185080 3.273293 3.854672 3.428941 2.182423 17 H 1.119271 2.175090 2.730986 3.248420 3.266373 18 H 2.205524 1.118118 2.186602 3.354271 3.697005 19 H 3.286375 2.254257 1.093653 2.175221 3.444904 20 H 3.849126 3.444903 2.175221 1.093653 2.254259 21 H 3.494655 3.697005 3.354274 2.186606 1.118118 22 H 1.119267 2.182420 3.428942 3.854668 3.273274 23 H 2.183283 3.266357 3.248387 2.730958 2.175084 16 17 18 19 20 16 H 0.000000 17 H 2.928583 0.000000 18 H 4.193165 2.517812 0.000000 19 H 4.896917 3.294052 2.469409 0.000000 20 H 4.232002 4.111839 4.331615 2.630740 0.000000 21 H 2.544542 4.174027 4.814201 4.331619 2.469415 22 H 2.307306 1.806896 2.544549 4.232009 4.896916 23 H 1.806897 2.302155 4.174009 4.111799 3.294023 21 22 23 21 H 0.000000 22 H 4.193145 0.000000 23 H 2.517815 2.928601 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453754 -1.142592 -0.182608 2 6 0 -0.102973 -0.774306 -0.751213 3 6 0 -0.102977 0.774308 -0.751211 4 6 0 -1.453756 1.142588 -0.182597 5 8 0 -2.205111 -0.000005 0.108094 6 1 0 -0.026839 -1.181974 -1.792986 7 1 0 -0.026859 1.181976 -1.792986 8 8 0 -2.001937 2.209329 0.039726 9 8 0 -2.001922 -2.209337 0.039727 10 6 0 2.353972 -0.763189 -0.577933 11 6 0 2.353965 0.763188 -0.577949 12 6 0 1.073893 1.289693 0.090149 13 6 0 0.994143 0.671967 1.457583 14 6 0 0.994139 -0.671955 1.457586 15 6 0 1.073892 -1.289688 0.090155 16 1 0 2.416532 -1.153665 -1.625009 17 1 0 3.241883 1.151086 -0.017677 18 1 0 1.064652 2.407103 0.128839 19 1 0 0.948058 1.315379 2.340745 20 1 0 0.948051 -1.315361 2.340752 21 1 0 1.064648 -2.407098 0.128846 22 1 0 2.416496 1.153641 -1.625037 23 1 0 3.241877 -1.151069 -0.017628 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3073994 0.8808331 0.6588373 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.59079 -1.48409 -1.45153 -1.37193 -1.21484 Alpha occ. eigenvalues -- -1.21128 -1.18016 -0.97682 -0.89921 -0.86080 Alpha occ. eigenvalues -- -0.84863 -0.79906 -0.69273 -0.68468 -0.66532 Alpha occ. eigenvalues -- -0.64924 -0.62800 -0.60255 -0.58586 -0.56478 Alpha occ. eigenvalues -- -0.55564 -0.54857 -0.53323 -0.51258 -0.51240 Alpha occ. eigenvalues -- -0.51030 -0.48049 -0.46136 -0.45791 -0.44362 Alpha occ. eigenvalues -- -0.42681 -0.42467 -0.42098 -0.38708 Alpha virt. eigenvalues -- 0.01077 0.01956 0.03642 0.05673 0.07829 Alpha virt. eigenvalues -- 0.09019 0.09331 0.09996 0.11506 0.11968 Alpha virt. eigenvalues -- 0.12369 0.12457 0.12554 0.12976 0.13514 Alpha virt. eigenvalues -- 0.13809 0.14448 0.14622 0.15557 0.15687 Alpha virt. eigenvalues -- 0.16056 0.16386 0.16519 0.18180 0.18995 Alpha virt. eigenvalues -- 0.19507 0.22194 0.22604 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.692906 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.137614 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.137614 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.692906 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.245497 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859786 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859786 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.254961 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.254962 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.155991 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.155991 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.067338 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.167227 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.167226 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.067339 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.913104 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.902583 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876660 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.849080 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.849080 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.876660 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.913105 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.902584 Mulliken atomic charges: 1 1 C 0.307094 2 C -0.137614 3 C -0.137614 4 C 0.307094 5 O -0.245497 6 H 0.140214 7 H 0.140214 8 O -0.254961 9 O -0.254962 10 C -0.155991 11 C -0.155991 12 C -0.067338 13 C -0.167227 14 C -0.167226 15 C -0.067339 16 H 0.086896 17 H 0.097417 18 H 0.123340 19 H 0.150920 20 H 0.150920 21 H 0.123340 22 H 0.086895 23 H 0.097416 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.307094 2 C 0.002600 3 C 0.002600 4 C 0.307094 5 O -0.245497 8 O -0.254961 9 O -0.254962 10 C 0.028321 11 C 0.028320 12 C 0.056002 13 C -0.016307 14 C -0.016306 15 C 0.056002 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2981 Y= 0.0000 Z= -1.7625 Tot= 5.5836 N-N= 4.730996490740D+02 E-N=-8.478834452378D+02 KE=-4.736031346578D+01 1|1|UNPC-CHWS-269|FOpt|RAM1|ZDO|C10H10O3|LL4010|07-Dec-2012|0||# opt f req am1 geom=connectivity||Title Card Required||0,1|C,1.3655796487,1.1 424444293,-0.2211088177|C,0.003675879,0.7745676843,-0.7628100122|C,0.0 034408546,-0.774046036,-0.7633767108|C,1.3652286005,-1.1427349635,-0.2 21936393|O,2.1224052882,-0.0003605328,0.0541388625|H,-0.0931461016,1.1 826330528,-1.8027089648|H,-0.0934910372,-1.1813165781,-1.8035771868|O, 1.9175675994,-2.2096385931,-0.0109769099|O,1.9182346338,2.2090270023,- 0.0093526827|C,-2.4493287614,0.7637478979,-0.5405928586|C,-2.449558301 6,-0.7626282948,-0.5411693419|C,-1.1565044475,-1.2895687897,0.10108625 03|C,-1.0494168349,-0.6723611248,1.4668851785|C,-1.0492056353,0.671560 5604,1.4673818476|C,-1.1561049989,1.2898118745,0.1020386275|H,-2.53268 81892,1.154621262,-1.5860705206|H,-3.3261910534,-1.1506037835,0.036547 4862|H,-1.1466665039,-2.4069944813,0.1391740129|H,-0.9858359026,-1.316 1067548,2.3487165529|H,-0.9854227763,1.3146331419,2.3496896968|H,-1.14 59186766,2.4072062521,0.1409484326|H,-2.5330092676,-1.1526846106,-1.58 69466595|H,-3.3258290165,1.1515513855,0.0374421106||Version=EM64W-G09R evC.01|State=1-A|HF=-0.1601708|RMSD=5.634e-009|RMSF=1.171e-005|Dipole= -2.0978321,0.0005552,-0.6517492|PG=C01 [X(C10H10O3)]||@ IMAGINATION WILL OFTEN CARRY US TO WORLDS THAT NEVER WERE. BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS) Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 07 16:03:06 2012. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/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=700000,70=2,71=2,116=1,135=40/1,2,3; 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: \\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\Module 3\Diels Alder\ENDO_OPTFREQ_PRODUCT.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.3655796487,1.1424444293,-0.2211088177 C,0,0.003675879,0.7745676843,-0.7628100122 C,0,0.0034408546,-0.774046036,-0.7633767108 C,0,1.3652286005,-1.1427349635,-0.221936393 O,0,2.1224052882,-0.0003605328,0.0541388625 H,0,-0.0931461016,1.1826330528,-1.8027089648 H,0,-0.0934910372,-1.1813165781,-1.8035771868 O,0,1.9175675994,-2.2096385931,-0.0109769099 O,0,1.9182346338,2.2090270023,-0.0093526827 C,0,-2.4493287614,0.7637478979,-0.5405928586 C,0,-2.4495583016,-0.7626282948,-0.5411693419 C,0,-1.1565044475,-1.2895687897,0.1010862503 C,0,-1.0494168349,-0.6723611248,1.4668851785 C,0,-1.0492056353,0.6715605604,1.4673818476 C,0,-1.1561049989,1.2898118745,0.1020386275 H,0,-2.5326881892,1.154621262,-1.5860705206 H,0,-3.3261910534,-1.1506037835,0.0365474862 H,0,-1.1466665039,-2.4069944813,0.1391740129 H,0,-0.9858359026,-1.3161067548,2.3487165529 H,0,-0.9854227763,1.3146331419,2.3496896968 H,0,-1.1459186766,2.4072062521,0.1409484326 H,0,-2.5330092676,-1.1526846106,-1.5869466595 H,0,-3.3258290165,1.1515513855,0.0374421106 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5111 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.3981 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.2198 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5486 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.1213 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.5358 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5111 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1213 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.5358 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3981 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.2198 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.5264 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.5369 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.1193 calculate D2E/DX2 analytically ! ! R15 R(10,23) 1.1193 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.5369 calculate D2E/DX2 analytically ! ! R17 R(11,17) 1.1193 calculate D2E/DX2 analytically ! ! R18 R(11,22) 1.1193 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.5026 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.1181 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.3439 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.0937 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.5026 calculate D2E/DX2 analytically ! ! R24 R(14,20) 1.0937 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.1181 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 111.067 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 133.1123 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 115.8052 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 104.1056 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 108.7644 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 113.3945 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 111.3198 calculate D2E/DX2 analytically ! ! A8 A(3,2,15) 109.6085 calculate D2E/DX2 analytically ! ! A9 A(6,2,15) 109.5702 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 104.1057 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 111.3196 calculate D2E/DX2 analytically ! ! A12 A(2,3,12) 109.6084 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 108.7642 calculate D2E/DX2 analytically ! ! A14 A(4,3,12) 113.3946 calculate D2E/DX2 analytically ! ! A15 A(7,3,12) 109.5706 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 111.0669 calculate D2E/DX2 analytically ! ! A17 A(3,4,8) 133.1124 calculate D2E/DX2 analytically ! ! A18 A(5,4,8) 115.8051 calculate D2E/DX2 analytically ! ! A19 A(1,5,4) 109.6253 calculate D2E/DX2 analytically ! ! A20 A(11,10,15) 110.0334 calculate D2E/DX2 analytically ! ! A21 A(11,10,16) 110.4176 calculate D2E/DX2 analytically ! ! A22 A(11,10,23) 110.2768 calculate D2E/DX2 analytically ! ! A23 A(15,10,16) 109.4933 calculate D2E/DX2 analytically ! ! A24 A(15,10,23) 108.929 calculate D2E/DX2 analytically ! ! A25 A(16,10,23) 107.6422 calculate D2E/DX2 analytically ! ! A26 A(10,11,12) 110.0335 calculate D2E/DX2 analytically ! ! A27 A(10,11,17) 110.2768 calculate D2E/DX2 analytically ! ! A28 A(10,11,22) 110.4174 calculate D2E/DX2 analytically ! ! A29 A(12,11,17) 108.9294 calculate D2E/DX2 analytically ! ! A30 A(12,11,22) 109.493 calculate D2E/DX2 analytically ! ! A31 A(17,11,22) 107.6421 calculate D2E/DX2 analytically ! ! A32 A(3,12,11) 106.5669 calculate D2E/DX2 analytically ! ! A33 A(3,12,13) 108.6588 calculate D2E/DX2 analytically ! ! A34 A(3,12,18) 110.3652 calculate D2E/DX2 analytically ! ! A35 A(11,12,13) 107.3955 calculate D2E/DX2 analytically ! ! A36 A(11,12,18) 111.3632 calculate D2E/DX2 analytically ! ! A37 A(13,12,18) 112.2665 calculate D2E/DX2 analytically ! ! A38 A(12,13,14) 114.2743 calculate D2E/DX2 analytically ! ! A39 A(12,13,19) 119.6874 calculate D2E/DX2 analytically ! ! A40 A(14,13,19) 126.0373 calculate D2E/DX2 analytically ! ! A41 A(13,14,15) 114.2743 calculate D2E/DX2 analytically ! ! A42 A(13,14,20) 126.0373 calculate D2E/DX2 analytically ! ! A43 A(15,14,20) 119.6875 calculate D2E/DX2 analytically ! ! A44 A(2,15,10) 106.5672 calculate D2E/DX2 analytically ! ! A45 A(2,15,14) 108.6588 calculate D2E/DX2 analytically ! ! A46 A(2,15,21) 110.365 calculate D2E/DX2 analytically ! ! A47 A(10,15,14) 107.3952 calculate D2E/DX2 analytically ! ! A48 A(10,15,21) 111.3631 calculate D2E/DX2 analytically ! ! A49 A(14,15,21) 112.2667 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 1.0354 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) -117.7344 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,15) 120.0958 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) 179.5011 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,6) 60.7313 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,15) -61.4385 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,4) -1.7432 calculate D2E/DX2 analytically ! ! D8 D(9,1,5,4) 179.5009 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0004 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,7) -117.0074 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,12) 121.6102 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,4) 117.0086 calculate D2E/DX2 analytically ! ! D13 D(6,2,3,7) 0.0008 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,12) -121.3817 calculate D2E/DX2 analytically ! ! D15 D(15,2,3,4) -121.6093 calculate D2E/DX2 analytically ! ! D16 D(15,2,3,7) 121.3829 calculate D2E/DX2 analytically ! ! D17 D(15,2,3,12) 0.0005 calculate D2E/DX2 analytically ! ! D18 D(1,2,15,10) -176.812 calculate D2E/DX2 analytically ! ! D19 D(1,2,15,14) -61.3654 calculate D2E/DX2 analytically ! ! D20 D(1,2,15,21) 62.1355 calculate D2E/DX2 analytically ! ! D21 D(3,2,15,10) -60.9624 calculate D2E/DX2 analytically ! ! D22 D(3,2,15,14) 54.4842 calculate D2E/DX2 analytically ! ! D23 D(3,2,15,21) 177.9851 calculate D2E/DX2 analytically ! ! D24 D(6,2,15,10) 61.4674 calculate D2E/DX2 analytically ! ! D25 D(6,2,15,14) 176.914 calculate D2E/DX2 analytically ! ! D26 D(6,2,15,21) -59.585 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,5) -1.0361 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,8) -179.4997 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,5) 117.7334 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,8) -60.7303 calculate D2E/DX2 analytically ! ! D31 D(12,3,4,5) -120.0965 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,8) 61.4399 calculate D2E/DX2 analytically ! ! D33 D(2,3,12,11) 60.9619 calculate D2E/DX2 analytically ! ! D34 D(2,3,12,13) -54.4849 calculate D2E/DX2 analytically ! ! D35 D(2,3,12,18) -177.9856 calculate D2E/DX2 analytically ! ! D36 D(4,3,12,11) 176.8116 calculate D2E/DX2 analytically ! ! D37 D(4,3,12,13) 61.3648 calculate D2E/DX2 analytically ! ! D38 D(4,3,12,18) -62.1359 calculate D2E/DX2 analytically ! ! D39 D(7,3,12,11) -61.4678 calculate D2E/DX2 analytically ! ! D40 D(7,3,12,13) -176.9146 calculate D2E/DX2 analytically ! ! D41 D(7,3,12,18) 59.5846 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,1) 1.7435 calculate D2E/DX2 analytically ! ! D43 D(8,4,5,1) -179.5023 calculate D2E/DX2 analytically ! ! D44 D(15,10,11,12) 0.001 calculate D2E/DX2 analytically ! ! D45 D(15,10,11,17) 120.1878 calculate D2E/DX2 analytically ! ! D46 D(15,10,11,22) -120.978 calculate D2E/DX2 analytically ! ! D47 D(16,10,11,12) 120.9804 calculate D2E/DX2 analytically ! ! D48 D(16,10,11,17) -118.8327 calculate D2E/DX2 analytically ! ! D49 D(16,10,11,22) 0.0014 calculate D2E/DX2 analytically ! ! D50 D(23,10,11,12) -120.1852 calculate D2E/DX2 analytically ! ! D51 D(23,10,11,17) 0.0016 calculate D2E/DX2 analytically ! ! D52 D(23,10,11,22) 118.8358 calculate D2E/DX2 analytically ! ! D53 D(11,10,15,2) 61.2389 calculate D2E/DX2 analytically ! ! D54 D(11,10,15,14) -55.0556 calculate D2E/DX2 analytically ! ! D55 D(11,10,15,21) -178.3484 calculate D2E/DX2 analytically ! ! D56 D(16,10,15,2) -60.2934 calculate D2E/DX2 analytically ! ! D57 D(16,10,15,14) -176.588 calculate D2E/DX2 analytically ! ! D58 D(16,10,15,21) 60.1192 calculate D2E/DX2 analytically ! ! D59 D(23,10,15,2) -177.7629 calculate D2E/DX2 analytically ! ! D60 D(23,10,15,14) 65.9425 calculate D2E/DX2 analytically ! ! D61 D(23,10,15,21) -57.3503 calculate D2E/DX2 analytically ! ! D62 D(10,11,12,3) -61.2403 calculate D2E/DX2 analytically ! ! D63 D(10,11,12,13) 55.0543 calculate D2E/DX2 analytically ! ! D64 D(10,11,12,18) 178.3471 calculate D2E/DX2 analytically ! ! D65 D(17,11,12,3) 177.7612 calculate D2E/DX2 analytically ! ! D66 D(17,11,12,13) -65.9442 calculate D2E/DX2 analytically ! ! D67 D(17,11,12,18) 57.3486 calculate D2E/DX2 analytically ! ! D68 D(22,11,12,3) 60.2917 calculate D2E/DX2 analytically ! ! D69 D(22,11,12,13) 176.5863 calculate D2E/DX2 analytically ! ! D70 D(22,11,12,18) -60.1209 calculate D2E/DX2 analytically ! ! D71 D(3,12,13,14) 57.2586 calculate D2E/DX2 analytically ! ! D72 D(3,12,13,19) -123.0677 calculate D2E/DX2 analytically ! ! D73 D(11,12,13,14) -57.6499 calculate D2E/DX2 analytically ! ! D74 D(11,12,13,19) 122.0238 calculate D2E/DX2 analytically ! ! D75 D(18,12,13,14) 179.6137 calculate D2E/DX2 analytically ! ! D76 D(18,12,13,19) -0.7125 calculate D2E/DX2 analytically ! ! D77 D(12,13,14,15) 0.0002 calculate D2E/DX2 analytically ! ! D78 D(12,13,14,20) 179.6495 calculate D2E/DX2 analytically ! ! D79 D(19,13,14,15) -179.6492 calculate D2E/DX2 analytically ! ! D80 D(19,13,14,20) 0.0 calculate D2E/DX2 analytically ! ! D81 D(13,14,15,2) -57.2587 calculate D2E/DX2 analytically ! ! D82 D(13,14,15,10) 57.6499 calculate D2E/DX2 analytically ! ! D83 D(13,14,15,21) -179.6139 calculate D2E/DX2 analytically ! ! D84 D(20,14,15,2) 123.0678 calculate D2E/DX2 analytically ! ! D85 D(20,14,15,10) -122.0236 calculate D2E/DX2 analytically ! ! D86 D(20,14,15,21) 0.7126 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 1.365580 1.142444 -0.221109 2 6 0 0.003676 0.774568 -0.762810 3 6 0 0.003441 -0.774046 -0.763377 4 6 0 1.365229 -1.142735 -0.221936 5 8 0 2.122405 -0.000361 0.054139 6 1 0 -0.093146 1.182633 -1.802709 7 1 0 -0.093491 -1.181317 -1.803577 8 8 0 1.917568 -2.209639 -0.010977 9 8 0 1.918235 2.209027 -0.009353 10 6 0 -2.449329 0.763748 -0.540593 11 6 0 -2.449558 -0.762628 -0.541169 12 6 0 -1.156504 -1.289569 0.101086 13 6 0 -1.049417 -0.672361 1.466885 14 6 0 -1.049206 0.671561 1.467382 15 6 0 -1.156105 1.289812 0.102039 16 1 0 -2.532688 1.154621 -1.586071 17 1 0 -3.326191 -1.150604 0.036547 18 1 0 -1.146667 -2.406994 0.139174 19 1 0 -0.985836 -1.316107 2.348717 20 1 0 -0.985423 1.314633 2.349690 21 1 0 -1.145919 2.407206 0.140948 22 1 0 -2.533009 -1.152685 -1.586947 23 1 0 -3.325829 1.151551 0.037442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511144 0.000000 3 C 2.412968 1.548614 0.000000 4 C 2.285180 2.412969 1.511144 0.000000 5 O 1.398052 2.399361 2.399361 1.398053 0.000000 6 H 2.151965 1.121286 2.217687 3.167497 3.123464 7 H 3.167485 2.217684 1.121286 2.151962 3.123454 8 O 3.403720 3.624048 2.508169 1.219781 2.219709 9 O 1.219781 2.508168 3.624046 3.403721 2.219709 10 C 3.846948 2.463073 2.903536 4.276338 4.673149 11 C 4.276332 2.903524 2.463069 3.846946 4.673146 12 C 3.518438 2.520515 1.535752 2.546574 3.523565 13 C 3.460499 2.859047 2.468384 2.983937 3.536650 14 C 2.983944 2.468385 2.859043 3.460485 3.536644 15 C 2.546573 1.535751 2.520516 3.518432 3.523559 16 H 4.130346 2.693574 3.290674 4.725724 5.068941 17 H 5.228496 3.928520 3.445014 4.698542 5.568714 18 H 4.363451 3.501314 2.191772 2.835202 4.060289 19 H 4.263523 3.877067 3.310230 3.487953 4.081352 20 H 3.487960 3.310233 3.877063 4.263506 4.081343 21 H 2.835195 2.191770 3.501314 4.363442 4.060278 22 H 4.725688 3.290634 2.693550 4.130328 5.068915 23 H 4.698537 3.445014 3.928521 5.228484 5.568702 6 7 8 9 10 6 H 0.000000 7 H 2.363950 0.000000 8 O 4.331372 2.883612 0.000000 9 O 2.883620 4.331364 4.418666 0.000000 10 C 2.705550 3.305810 5.309548 4.631054 0.000000 11 C 3.305783 2.705555 4.631062 5.309537 1.526376 12 C 3.296506 2.183909 3.210764 4.659012 2.509832 13 C 3.878879 3.445106 3.653806 4.391882 2.837628 14 C 3.445104 3.878881 4.391878 3.653799 2.449654 15 C 2.183903 3.296513 4.659012 3.210752 1.536928 16 H 2.449302 3.384316 5.796891 4.838236 1.119265 17 H 4.390836 3.719859 5.349843 6.228421 2.183282 18 H 4.215002 2.527004 3.074252 5.542863 3.494656 19 H 4.926959 4.249234 3.846596 5.140105 3.849119 20 H 4.249235 4.926960 5.140096 3.846589 3.286370 21 H 2.526997 4.215007 5.542859 3.074232 2.205523 22 H 3.384257 2.449285 4.838230 5.796851 2.185079 23 H 3.719860 4.390858 6.228415 5.349827 1.119271 11 12 13 14 15 11 C 0.000000 12 C 1.536928 0.000000 13 C 2.449659 1.502604 0.000000 14 C 2.837633 2.392552 1.343922 0.000000 15 C 2.509830 2.579381 2.392553 1.502606 0.000000 16 H 2.185080 3.273293 3.854672 3.428941 2.182423 17 H 1.119271 2.175090 2.730986 3.248420 3.266373 18 H 2.205524 1.118118 2.186602 3.354271 3.697005 19 H 3.286375 2.254257 1.093653 2.175221 3.444904 20 H 3.849126 3.444903 2.175221 1.093653 2.254259 21 H 3.494655 3.697005 3.354274 2.186606 1.118118 22 H 1.119267 2.182420 3.428942 3.854668 3.273274 23 H 2.183283 3.266357 3.248387 2.730958 2.175084 16 17 18 19 20 16 H 0.000000 17 H 2.928583 0.000000 18 H 4.193165 2.517812 0.000000 19 H 4.896917 3.294052 2.469409 0.000000 20 H 4.232002 4.111839 4.331615 2.630740 0.000000 21 H 2.544542 4.174027 4.814201 4.331619 2.469415 22 H 2.307306 1.806896 2.544549 4.232009 4.896916 23 H 1.806897 2.302155 4.174009 4.111799 3.294023 21 22 23 21 H 0.000000 22 H 4.193145 0.000000 23 H 2.517815 2.928601 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453754 -1.142592 -0.182608 2 6 0 -0.102973 -0.774306 -0.751213 3 6 0 -0.102977 0.774308 -0.751211 4 6 0 -1.453756 1.142588 -0.182597 5 8 0 -2.205111 -0.000005 0.108094 6 1 0 -0.026839 -1.181974 -1.792986 7 1 0 -0.026859 1.181976 -1.792986 8 8 0 -2.001937 2.209329 0.039726 9 8 0 -2.001922 -2.209337 0.039727 10 6 0 2.353972 -0.763189 -0.577933 11 6 0 2.353965 0.763188 -0.577949 12 6 0 1.073893 1.289693 0.090149 13 6 0 0.994143 0.671967 1.457583 14 6 0 0.994139 -0.671955 1.457586 15 6 0 1.073892 -1.289688 0.090155 16 1 0 2.416532 -1.153665 -1.625009 17 1 0 3.241883 1.151086 -0.017677 18 1 0 1.064652 2.407103 0.128839 19 1 0 0.948058 1.315379 2.340745 20 1 0 0.948051 -1.315361 2.340752 21 1 0 1.064648 -2.407098 0.128846 22 1 0 2.416496 1.153641 -1.625037 23 1 0 3.241877 -1.151069 -0.017628 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3073994 0.8808331 0.6588373 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0996490740 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\Module 3\Diels Alder\ENDO_OPTFREQ_PRODUCT.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.160170825065 A.U. after 2 cycles Convg = 0.1174D-08 -V/T = 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=3.05D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.03D-02 Max=1.70D-01 LinEq1: Iter= 2 NonCon= 72 RMS=3.07D-03 Max=2.68D-02 LinEq1: Iter= 3 NonCon= 72 RMS=6.06D-04 Max=4.20D-03 LinEq1: Iter= 4 NonCon= 72 RMS=1.28D-04 Max=1.91D-03 LinEq1: Iter= 5 NonCon= 72 RMS=2.76D-05 Max=3.45D-04 LinEq1: Iter= 6 NonCon= 72 RMS=4.37D-06 Max=5.22D-05 LinEq1: Iter= 7 NonCon= 44 RMS=7.02D-07 Max=5.95D-06 LinEq1: Iter= 8 NonCon= 5 RMS=8.89D-08 Max=5.31D-07 LinEq1: Iter= 9 NonCon= 1 RMS=1.09D-08 Max=7.14D-08 LinEq1: Iter= 10 NonCon= 0 RMS=1.16D-09 Max=6.25D-09 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.59079 -1.48409 -1.45153 -1.37193 -1.21484 Alpha occ. eigenvalues -- -1.21128 -1.18016 -0.97682 -0.89921 -0.86080 Alpha occ. eigenvalues -- -0.84863 -0.79906 -0.69273 -0.68468 -0.66532 Alpha occ. eigenvalues -- -0.64924 -0.62800 -0.60255 -0.58586 -0.56478 Alpha occ. eigenvalues -- -0.55564 -0.54857 -0.53323 -0.51258 -0.51240 Alpha occ. eigenvalues -- -0.51030 -0.48049 -0.46136 -0.45791 -0.44362 Alpha occ. eigenvalues -- -0.42681 -0.42467 -0.42098 -0.38708 Alpha virt. eigenvalues -- 0.01077 0.01956 0.03642 0.05673 0.07829 Alpha virt. eigenvalues -- 0.09019 0.09331 0.09996 0.11506 0.11968 Alpha virt. eigenvalues -- 0.12369 0.12457 0.12554 0.12976 0.13514 Alpha virt. eigenvalues -- 0.13809 0.14448 0.14622 0.15557 0.15687 Alpha virt. eigenvalues -- 0.16056 0.16386 0.16519 0.18180 0.18995 Alpha virt. eigenvalues -- 0.19507 0.22194 0.22604 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.692906 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.137614 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.137614 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.692906 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.245497 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859786 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859786 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.254961 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.254962 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.155991 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.155991 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.067338 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.167227 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.167226 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.067339 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.913104 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.902583 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876660 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.849080 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.849080 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.876660 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.913105 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.902584 Mulliken atomic charges: 1 1 C 0.307094 2 C -0.137614 3 C -0.137614 4 C 0.307094 5 O -0.245497 6 H 0.140214 7 H 0.140214 8 O -0.254961 9 O -0.254962 10 C -0.155991 11 C -0.155991 12 C -0.067338 13 C -0.167227 14 C -0.167226 15 C -0.067339 16 H 0.086896 17 H 0.097417 18 H 0.123340 19 H 0.150920 20 H 0.150920 21 H 0.123340 22 H 0.086895 23 H 0.097416 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.307094 2 C 0.002600 3 C 0.002600 4 C 0.307094 5 O -0.245497 8 O -0.254961 9 O -0.254962 10 C 0.028321 11 C 0.028320 12 C 0.056002 13 C -0.016307 14 C -0.016306 15 C 0.056002 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.132629 2 C -0.161979 3 C -0.161978 4 C 1.132630 5 O -0.909269 6 H 0.089726 7 H 0.089725 8 O -0.714833 9 O -0.714833 10 C -0.049206 11 C -0.049205 12 C 0.035349 13 C -0.149911 14 C -0.149910 15 C 0.035348 16 H 0.030814 17 H 0.041464 18 H 0.066105 19 H 0.134483 20 H 0.134483 21 H 0.066105 22 H 0.030813 23 H 0.041463 Sum of APT charges= 0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.132629 2 C -0.072253 3 C -0.072253 4 C 1.132630 5 O -0.909269 6 H 0.000000 7 H 0.000000 8 O -0.714833 9 O -0.714833 10 C 0.023071 11 C 0.023071 12 C 0.101454 13 C -0.015429 14 C -0.015427 15 C 0.101454 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2981 Y= 0.0000 Z= -1.7625 Tot= 5.5836 N-N= 4.730996490740D+02 E-N=-8.478834452292D+02 KE=-4.736031346599D+01 Exact polarizability: 74.673 0.000 110.201 -6.205 0.000 64.087 Approx polarizability: 49.485 0.000 94.299 -5.571 0.000 45.022 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.1960 -2.6203 -1.9958 -0.0034 0.0780 0.1704 Low frequencies --- 72.1995 148.1776 167.4009 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 -- 72.1995 148.1776 167.4009 Red. masses -- 5.1657 9.0539 7.5979 Frc consts -- 0.0159 0.1171 0.1254 IR Inten -- 0.1399 4.9427 0.9072 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.09 0.04 0.00 -0.05 0.07 0.00 0.04 2 6 0.02 -0.02 0.02 0.00 0.00 -0.15 0.00 0.00 -0.15 3 6 -0.02 -0.02 -0.02 0.00 0.00 -0.15 0.00 0.00 -0.15 4 6 0.02 -0.04 0.09 0.04 0.00 -0.05 0.07 0.00 0.04 5 8 0.00 -0.05 0.00 -0.05 0.00 -0.26 0.23 0.00 0.46 6 1 0.12 -0.05 0.04 0.00 -0.02 -0.13 -0.03 -0.03 -0.13 7 1 -0.12 -0.05 -0.04 0.00 0.02 -0.13 -0.03 0.03 -0.13 8 8 0.07 -0.05 0.25 0.21 0.00 0.35 0.04 0.01 -0.08 9 8 -0.07 -0.05 -0.25 0.21 0.00 0.35 0.04 -0.01 -0.08 10 6 0.00 -0.07 0.12 0.01 0.00 0.06 0.03 0.00 0.07 11 6 0.00 -0.07 -0.12 0.01 0.00 0.06 0.03 0.00 0.07 12 6 0.04 0.04 -0.13 -0.05 0.00 -0.07 -0.04 0.00 -0.08 13 6 0.04 0.18 -0.07 -0.22 0.00 -0.08 -0.24 0.00 -0.09 14 6 -0.04 0.18 0.07 -0.22 0.00 -0.08 -0.24 0.00 -0.09 15 6 -0.04 0.04 0.13 -0.05 0.00 -0.07 -0.04 0.00 -0.08 16 1 0.06 -0.24 0.18 0.13 0.00 0.07 0.15 0.00 0.08 17 1 0.03 0.02 -0.23 -0.04 0.00 0.16 -0.04 0.00 0.18 18 1 0.07 0.04 -0.25 -0.05 0.00 -0.08 -0.04 0.00 -0.09 19 1 0.07 0.28 -0.13 -0.35 0.00 -0.09 -0.39 0.00 -0.09 20 1 -0.07 0.28 0.13 -0.35 0.00 -0.09 -0.39 0.00 -0.09 21 1 -0.07 0.04 0.25 -0.05 0.00 -0.08 -0.04 0.00 -0.09 22 1 -0.06 -0.24 -0.18 0.13 0.00 0.07 0.15 0.00 0.08 23 1 -0.03 0.02 0.23 -0.04 0.00 0.16 -0.04 0.00 0.18 4 5 6 A A A Frequencies -- 196.1438 252.6468 340.6799 Red. masses -- 3.8683 2.0172 5.4350 Frc consts -- 0.0877 0.0759 0.3717 IR Inten -- 1.2738 1.3270 11.8143 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 0.04 0.00 0.00 0.01 0.02 0.01 -0.01 2 6 -0.01 -0.13 0.07 0.01 -0.03 0.00 -0.01 0.02 0.03 3 6 0.01 -0.13 -0.07 -0.01 -0.03 0.00 -0.01 -0.02 0.03 4 6 0.05 -0.05 -0.04 0.00 0.00 -0.01 0.02 -0.01 -0.01 5 8 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.03 6 1 -0.04 -0.23 0.10 0.00 -0.03 0.00 0.05 0.00 0.04 7 1 0.04 -0.23 -0.10 0.00 -0.03 0.00 0.05 0.00 0.04 8 8 0.20 0.01 0.04 0.07 0.03 -0.01 0.26 0.13 -0.09 9 8 -0.20 0.01 -0.04 -0.07 0.03 0.01 0.26 -0.13 -0.09 10 6 -0.01 0.13 -0.10 0.09 0.07 0.12 -0.19 0.00 -0.10 11 6 0.01 0.13 0.10 -0.09 0.07 -0.12 -0.19 0.00 -0.10 12 6 -0.09 0.01 -0.02 -0.04 -0.02 0.03 -0.07 0.00 0.10 13 6 -0.08 0.03 -0.01 0.00 -0.08 0.01 -0.04 0.00 0.10 14 6 0.08 0.03 0.01 0.00 -0.08 -0.01 -0.04 0.00 0.10 15 6 0.09 0.01 0.02 0.04 -0.02 -0.03 -0.07 0.00 0.10 16 1 -0.19 0.28 -0.17 0.37 -0.10 0.21 -0.42 0.01 -0.13 17 1 -0.08 0.04 0.31 -0.02 0.29 -0.39 -0.07 0.01 -0.31 18 1 -0.22 0.01 -0.05 -0.09 -0.02 0.09 -0.09 0.00 0.13 19 1 -0.17 0.04 -0.02 0.00 -0.10 0.02 -0.03 0.00 0.10 20 1 0.17 0.04 0.02 0.00 -0.10 -0.02 -0.03 0.00 0.10 21 1 0.22 0.01 0.05 0.09 -0.02 -0.09 -0.09 0.00 0.13 22 1 0.19 0.28 0.17 -0.37 -0.10 -0.21 -0.42 -0.01 -0.13 23 1 0.08 0.04 -0.31 0.02 0.29 0.39 -0.07 -0.01 -0.31 7 8 9 A A A Frequencies -- 382.6798 404.2857 451.4003 Red. masses -- 3.8258 2.7579 5.0110 Frc consts -- 0.3301 0.2656 0.6016 IR Inten -- 0.0031 2.4055 12.7169 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.08 0.05 -0.06 0.01 -0.02 0.07 -0.01 -0.17 2 6 0.06 0.03 0.08 -0.08 0.02 -0.06 0.05 -0.01 -0.15 3 6 -0.06 0.03 -0.08 -0.08 -0.02 -0.06 0.05 0.01 -0.15 4 6 -0.05 0.08 -0.05 -0.06 -0.01 -0.02 0.07 0.01 -0.17 5 8 0.00 0.06 0.00 -0.07 0.00 0.05 0.21 0.00 0.03 6 1 0.06 -0.04 0.10 -0.09 -0.01 -0.05 0.22 -0.03 -0.13 7 1 -0.06 -0.04 -0.10 -0.09 0.01 -0.05 0.22 0.03 -0.13 8 8 -0.08 0.05 0.07 0.08 0.06 -0.02 -0.07 -0.11 0.08 9 8 0.08 0.05 -0.07 0.08 -0.06 -0.02 -0.07 0.11 0.08 10 6 0.06 -0.11 -0.01 0.01 0.00 0.12 -0.15 -0.01 0.02 11 6 -0.06 -0.11 0.01 0.01 0.00 0.12 -0.15 0.01 0.02 12 6 -0.09 -0.05 -0.04 -0.09 0.00 -0.05 -0.11 0.00 0.08 13 6 -0.23 -0.04 -0.04 0.13 0.00 -0.03 0.09 0.00 0.09 14 6 0.23 -0.04 0.04 0.13 0.00 -0.03 0.09 0.00 0.09 15 6 0.09 -0.05 0.04 -0.09 0.00 -0.05 -0.11 0.00 0.08 16 1 0.05 -0.11 -0.01 0.23 -0.02 0.15 -0.22 0.01 0.01 17 1 -0.10 -0.06 0.04 -0.11 -0.01 0.33 -0.11 0.01 -0.05 18 1 0.00 -0.05 -0.03 -0.15 0.00 -0.08 -0.17 0.00 0.12 19 1 -0.57 -0.01 -0.08 0.44 0.00 -0.02 0.39 0.00 0.10 20 1 0.57 -0.01 0.08 0.44 0.00 -0.02 0.39 0.00 0.10 21 1 0.00 -0.05 0.03 -0.15 0.00 -0.08 -0.17 0.00 0.12 22 1 -0.05 -0.11 0.01 0.23 0.02 0.15 -0.22 -0.01 0.01 23 1 0.10 -0.06 -0.04 -0.11 0.01 0.33 -0.11 -0.01 -0.05 10 11 12 A A A Frequencies -- 505.6502 590.8326 618.1241 Red. masses -- 4.2050 3.6149 5.5557 Frc consts -- 0.6335 0.7435 1.2507 IR Inten -- 5.0456 9.3316 1.7227 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 0.18 0.09 0.02 -0.17 0.18 -0.05 0.21 2 6 -0.01 -0.06 0.12 0.13 -0.05 -0.04 0.07 0.09 0.01 3 6 0.01 -0.06 -0.12 -0.13 -0.05 0.04 -0.07 0.09 -0.01 4 6 -0.01 0.09 -0.18 -0.09 0.02 0.17 -0.18 -0.05 -0.21 5 8 0.00 0.10 0.00 0.00 -0.03 0.00 0.00 -0.09 0.00 6 1 -0.13 -0.24 0.18 0.35 -0.01 -0.04 -0.11 0.12 -0.01 7 1 0.13 -0.24 -0.18 -0.35 -0.01 0.04 0.11 0.12 0.01 8 8 -0.11 -0.02 0.11 -0.01 0.12 -0.04 0.09 0.03 0.04 9 8 0.11 -0.02 -0.11 0.01 0.12 0.04 -0.09 0.03 -0.04 10 6 -0.03 0.07 0.01 0.05 0.00 -0.02 0.13 -0.14 -0.07 11 6 0.03 0.07 -0.01 -0.05 0.00 0.02 -0.13 -0.14 0.07 12 6 -0.02 -0.05 -0.06 -0.11 -0.07 -0.09 -0.10 0.05 0.10 13 6 0.14 -0.09 -0.05 0.08 -0.04 -0.06 0.09 0.09 0.11 14 6 -0.14 -0.09 0.05 -0.08 -0.04 0.06 -0.09 0.09 -0.11 15 6 0.02 -0.05 0.06 0.11 -0.07 0.09 0.10 0.05 -0.10 16 1 -0.14 0.09 0.00 -0.13 0.05 -0.06 0.17 -0.10 -0.09 17 1 -0.02 0.07 0.08 -0.18 0.01 0.22 -0.15 -0.13 0.10 18 1 -0.13 -0.05 0.00 -0.17 -0.06 -0.11 0.02 0.05 0.02 19 1 0.44 -0.04 -0.07 0.32 0.04 -0.10 0.38 0.00 0.18 20 1 -0.44 -0.04 0.07 -0.32 0.04 0.10 -0.38 0.00 -0.18 21 1 0.13 -0.05 0.00 0.17 -0.06 0.11 -0.02 0.05 -0.02 22 1 0.14 0.09 0.00 0.13 0.05 0.06 -0.17 -0.10 0.09 23 1 0.02 0.07 -0.08 0.18 0.01 -0.22 0.15 -0.13 -0.10 13 14 15 A A A Frequencies -- 653.3506 665.2029 692.3188 Red. masses -- 7.0324 5.4300 12.2458 Frc consts -- 1.7687 1.4157 3.4582 IR Inten -- 8.8512 1.8859 2.0632 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.08 0.23 0.13 -0.09 0.07 -0.10 -0.37 -0.13 2 6 0.03 -0.04 0.08 0.05 0.22 0.07 -0.11 -0.06 0.05 3 6 0.03 0.04 0.08 -0.05 0.22 -0.07 -0.11 0.06 0.05 4 6 0.18 0.08 0.23 -0.13 -0.09 -0.07 -0.10 0.37 -0.13 5 8 0.18 0.00 -0.20 0.00 -0.14 0.00 0.34 0.00 -0.06 6 1 -0.17 0.08 0.02 0.12 0.28 0.05 0.09 0.12 -0.01 7 1 -0.17 -0.08 0.02 -0.12 0.28 -0.05 0.09 -0.12 -0.01 8 8 -0.04 0.03 -0.05 0.11 0.01 -0.02 -0.11 0.39 0.08 9 8 -0.04 -0.03 -0.05 -0.11 0.01 0.02 -0.11 -0.39 0.08 10 6 -0.17 -0.02 0.07 -0.11 0.07 0.07 0.07 0.01 -0.03 11 6 -0.17 0.02 0.07 0.11 0.07 -0.07 0.07 -0.01 -0.03 12 6 -0.09 0.21 -0.04 0.07 0.03 -0.11 0.03 -0.09 0.00 13 6 -0.01 0.01 -0.16 -0.01 -0.16 -0.15 0.01 0.00 0.05 14 6 -0.01 -0.01 -0.16 0.01 -0.16 0.15 0.01 0.00 0.05 15 6 -0.09 -0.21 -0.04 -0.07 0.03 0.11 0.03 0.09 0.00 16 1 0.00 0.02 0.07 -0.29 0.03 0.06 0.09 -0.03 -0.01 17 1 -0.19 -0.08 0.18 0.08 0.01 0.03 0.04 0.01 0.01 18 1 -0.11 0.21 -0.03 0.18 0.02 0.13 0.11 -0.08 0.00 19 1 0.23 -0.11 -0.06 -0.11 -0.07 -0.22 -0.12 0.05 0.00 20 1 0.23 0.11 -0.06 0.11 -0.07 0.22 -0.12 -0.05 0.00 21 1 -0.11 -0.21 -0.03 -0.18 0.02 -0.13 0.11 0.08 0.00 22 1 0.00 -0.02 0.07 0.29 0.03 -0.06 0.09 0.03 -0.01 23 1 -0.19 0.08 0.18 -0.08 0.01 -0.03 0.04 -0.01 0.01 16 17 18 A A A Frequencies -- 733.3517 810.9417 817.8959 Red. masses -- 5.5323 4.9572 1.2888 Frc consts -- 1.7530 1.9207 0.5080 IR Inten -- 9.3972 4.5595 5.4301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.01 -0.22 0.21 0.02 0.09 0.01 0.01 -0.01 2 6 0.06 -0.03 0.14 0.03 -0.16 -0.15 0.00 0.01 0.02 3 6 0.06 0.03 0.14 -0.03 -0.16 0.15 0.00 -0.01 0.02 4 6 -0.12 -0.01 -0.22 -0.21 0.02 -0.09 0.01 -0.01 -0.01 5 8 -0.03 0.00 0.12 0.00 -0.07 0.00 0.02 0.00 0.00 6 1 0.25 0.18 0.06 -0.07 -0.16 -0.16 0.03 0.02 0.02 7 1 0.25 -0.18 0.06 0.07 -0.16 0.16 0.03 -0.02 0.02 8 8 0.02 0.01 0.05 -0.02 0.12 0.05 0.01 -0.02 0.00 9 8 0.02 -0.01 0.05 0.02 0.12 -0.05 0.01 0.02 0.00 10 6 -0.05 -0.03 0.04 -0.15 0.06 0.04 -0.05 0.00 -0.07 11 6 -0.05 0.03 0.04 0.15 0.06 -0.04 -0.05 0.00 -0.07 12 6 0.05 0.27 0.03 0.11 -0.06 0.03 -0.01 -0.02 0.00 13 6 0.04 0.01 -0.15 0.00 0.05 0.05 0.04 0.00 0.03 14 6 0.04 -0.01 -0.15 0.00 0.05 -0.05 0.04 0.00 0.03 15 6 0.05 -0.27 0.03 -0.11 -0.06 -0.03 -0.01 0.02 0.00 16 1 -0.02 0.06 0.01 -0.06 0.04 0.06 0.33 -0.27 0.08 17 1 0.02 -0.06 -0.01 0.27 -0.01 -0.19 -0.16 -0.27 0.33 18 1 0.09 0.26 0.04 -0.01 -0.06 -0.10 -0.01 -0.02 0.02 19 1 -0.28 -0.19 -0.02 -0.37 0.02 0.05 -0.28 0.03 -0.01 20 1 -0.28 0.19 -0.02 0.37 0.02 -0.05 -0.28 -0.03 -0.01 21 1 0.09 -0.26 0.04 0.01 -0.06 0.10 -0.01 0.02 0.02 22 1 -0.02 -0.06 0.01 0.06 0.04 -0.06 0.33 0.27 0.08 23 1 0.02 0.06 -0.01 -0.27 -0.01 0.19 -0.16 0.27 0.33 19 20 21 A A A Frequencies -- 862.2216 962.9908 968.8898 Red. masses -- 1.5188 2.7948 1.7004 Frc consts -- 0.6652 1.5270 0.9405 IR Inten -- 48.6625 6.6863 0.5139 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.03 0.02 -0.07 0.02 0.00 -0.04 2 6 -0.02 0.01 -0.06 -0.04 0.09 0.18 0.01 -0.01 0.08 3 6 -0.02 -0.01 -0.06 -0.04 -0.09 0.18 -0.01 -0.01 -0.08 4 6 0.01 0.00 0.03 0.03 -0.02 -0.07 -0.02 0.00 0.04 5 8 0.00 0.00 -0.01 0.10 0.00 -0.02 0.00 -0.04 0.00 6 1 -0.06 -0.06 -0.03 -0.01 0.37 0.05 0.10 -0.18 0.14 7 1 -0.06 0.06 -0.03 -0.01 -0.37 0.05 -0.10 -0.18 -0.14 8 8 -0.01 0.01 -0.01 0.03 -0.06 0.00 -0.01 0.03 0.00 9 8 -0.01 -0.01 -0.01 0.03 0.06 0.00 0.01 0.03 0.00 10 6 -0.02 -0.01 0.06 0.01 0.01 0.02 -0.07 0.00 -0.05 11 6 -0.02 0.01 0.06 0.01 -0.01 0.02 0.07 0.00 0.05 12 6 -0.01 0.00 0.00 -0.06 -0.09 -0.07 0.02 0.02 0.02 13 6 0.12 0.00 0.00 0.00 0.00 -0.01 -0.11 0.00 0.02 14 6 0.12 0.00 0.00 0.00 0.00 -0.01 0.11 0.00 -0.02 15 6 -0.01 0.00 0.00 -0.06 0.09 -0.07 -0.02 0.02 -0.02 16 1 -0.15 0.15 -0.02 -0.05 0.18 -0.05 0.20 0.00 -0.02 17 1 0.02 0.13 -0.10 -0.09 0.25 -0.02 0.26 -0.07 -0.23 18 1 -0.11 0.00 -0.02 -0.22 -0.08 -0.29 0.01 0.01 0.01 19 1 -0.62 0.00 -0.04 -0.05 0.13 -0.11 0.47 -0.07 0.10 20 1 -0.62 0.00 -0.04 -0.05 -0.13 -0.11 -0.47 -0.07 -0.10 21 1 -0.11 0.00 -0.02 -0.22 0.08 -0.29 -0.01 0.01 -0.01 22 1 -0.15 -0.15 -0.02 -0.05 -0.18 -0.05 -0.20 0.00 0.02 23 1 0.02 -0.13 -0.10 -0.09 -0.25 -0.02 -0.26 -0.07 0.23 22 23 24 A A A Frequencies -- 997.3372 1016.8897 1030.3207 Red. masses -- 1.9247 2.2179 2.7070 Frc consts -- 1.1280 1.3513 1.6931 IR Inten -- 1.7153 0.1350 0.0307 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.05 0.00 0.00 0.01 -0.01 0.00 -0.02 2 6 -0.02 0.01 -0.10 -0.01 -0.06 -0.08 0.01 0.05 0.08 3 6 0.02 0.01 0.10 0.01 -0.06 0.08 -0.01 0.05 -0.08 4 6 0.01 0.00 -0.05 0.00 0.00 -0.01 0.01 0.00 0.02 5 8 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 6 1 -0.13 0.28 -0.20 -0.04 -0.17 -0.03 0.06 0.08 0.06 7 1 0.13 0.28 0.20 0.04 -0.17 0.03 -0.06 0.08 -0.06 8 8 0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 9 8 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 10 6 0.01 0.02 0.01 0.01 -0.03 0.09 -0.03 0.04 0.12 11 6 -0.01 0.02 -0.01 -0.01 -0.03 -0.09 0.03 0.04 -0.12 12 6 0.00 -0.09 -0.01 -0.01 0.17 -0.01 -0.01 -0.12 -0.01 13 6 -0.12 0.02 -0.05 -0.07 -0.05 -0.01 -0.04 0.06 0.18 14 6 0.12 0.02 0.05 0.07 -0.05 0.01 0.04 0.06 -0.18 15 6 0.00 -0.09 0.01 0.01 0.17 0.01 0.01 -0.12 0.01 16 1 -0.01 0.07 -0.01 -0.38 -0.21 0.11 -0.42 -0.04 0.11 17 1 -0.08 0.11 0.05 -0.14 -0.09 0.17 -0.16 0.12 0.15 18 1 0.06 -0.08 -0.03 -0.04 0.15 0.02 0.04 -0.12 -0.03 19 1 0.46 0.21 -0.16 0.23 -0.25 0.14 0.07 -0.15 0.33 20 1 -0.46 0.21 0.16 -0.23 -0.25 -0.14 -0.07 -0.15 -0.33 21 1 -0.06 -0.08 0.03 0.04 0.15 -0.02 -0.04 -0.12 0.03 22 1 0.01 0.07 0.01 0.38 -0.21 -0.11 0.42 -0.04 -0.11 23 1 0.08 0.11 -0.05 0.14 -0.09 -0.17 0.16 0.12 -0.15 25 26 27 A A A Frequencies -- 1036.7633 1095.1524 1101.7571 Red. masses -- 1.7483 1.6841 1.8539 Frc consts -- 1.1072 1.1900 1.3259 IR Inten -- 0.4570 6.6441 9.5891 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 -0.03 -0.02 0.05 0.01 -0.03 0.04 2 6 -0.02 -0.05 0.01 0.07 0.00 -0.04 0.10 0.09 -0.04 3 6 -0.02 0.05 0.01 -0.07 0.00 0.04 0.10 -0.09 -0.04 4 6 0.00 -0.01 -0.02 0.03 -0.02 -0.05 0.01 0.03 0.04 5 8 0.01 0.00 0.00 0.00 0.12 0.00 -0.09 0.00 0.03 6 1 -0.09 -0.07 0.01 0.43 0.28 -0.10 0.41 0.35 -0.13 7 1 -0.09 0.07 0.01 -0.43 0.28 0.10 0.41 -0.35 -0.13 8 8 0.01 -0.01 0.00 0.01 -0.05 0.00 -0.03 0.04 0.01 9 8 0.01 0.01 0.00 -0.01 -0.05 0.00 -0.03 -0.04 0.01 10 6 -0.09 0.12 0.05 -0.07 0.00 -0.02 -0.05 0.03 0.01 11 6 -0.09 -0.12 0.05 0.07 0.00 0.02 -0.05 -0.03 0.01 12 6 0.05 -0.04 -0.03 -0.04 0.01 -0.02 0.02 0.00 -0.02 13 6 0.01 0.01 0.01 0.01 -0.01 0.02 0.00 0.01 0.02 14 6 0.01 -0.01 0.01 -0.01 -0.01 -0.02 0.00 -0.01 0.02 15 6 0.05 0.04 -0.03 0.04 0.01 0.02 0.02 0.00 -0.02 16 1 -0.06 0.18 0.02 0.03 -0.08 0.02 -0.04 0.02 0.01 17 1 -0.08 -0.10 0.05 0.19 -0.10 -0.14 0.02 -0.13 -0.01 18 1 0.59 -0.03 -0.19 -0.29 0.01 -0.13 -0.08 0.01 -0.35 19 1 0.03 0.11 -0.07 -0.02 -0.12 0.10 0.02 0.09 -0.04 20 1 0.03 -0.11 -0.07 0.02 -0.12 -0.10 0.02 -0.09 -0.04 21 1 0.59 0.03 -0.19 0.29 0.01 0.13 -0.08 -0.01 -0.35 22 1 -0.06 -0.18 0.02 -0.03 -0.08 -0.02 -0.04 -0.02 0.01 23 1 -0.08 0.10 0.05 -0.19 -0.10 0.14 0.02 0.13 -0.01 28 29 30 A A A Frequencies -- 1117.5367 1121.4586 1126.4999 Red. masses -- 1.2567 1.7453 1.1938 Frc consts -- 0.9247 1.2933 0.8926 IR Inten -- 0.0284 0.9302 2.2063 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.01 -0.01 0.00 0.00 0.01 2 6 -0.03 0.02 0.02 -0.04 0.01 -0.03 0.04 -0.03 -0.01 3 6 0.03 0.02 -0.02 -0.04 -0.01 -0.03 0.04 0.03 -0.01 4 6 0.00 0.00 0.03 0.00 -0.01 -0.01 0.00 0.00 0.01 5 8 0.00 -0.03 0.00 0.02 0.00 -0.01 -0.03 0.00 0.01 6 1 -0.33 0.12 -0.05 -0.42 0.25 -0.16 0.13 -0.02 0.00 7 1 0.33 0.12 0.05 -0.42 -0.25 -0.16 0.13 0.02 0.00 8 8 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 9 8 0.00 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 10 6 -0.05 -0.02 0.02 0.03 0.00 -0.02 -0.01 -0.01 -0.04 11 6 0.05 -0.02 -0.02 0.03 0.00 -0.02 -0.01 0.01 -0.04 12 6 -0.06 -0.01 0.02 0.01 0.11 -0.02 -0.02 0.03 -0.02 13 6 0.01 0.01 -0.01 -0.01 0.02 0.13 -0.01 0.00 0.04 14 6 -0.01 0.01 0.01 -0.01 -0.02 0.13 -0.01 0.00 0.04 15 6 0.06 -0.01 -0.02 0.01 -0.11 -0.02 -0.02 -0.03 -0.02 16 1 -0.09 -0.17 0.06 0.13 0.07 -0.05 0.28 0.36 -0.16 17 1 0.09 -0.08 -0.05 0.08 -0.05 -0.05 -0.25 0.36 0.11 18 1 -0.51 -0.02 0.17 0.02 0.11 -0.33 0.05 0.02 0.13 19 1 -0.01 0.11 -0.08 -0.01 -0.08 0.21 0.00 0.12 -0.04 20 1 0.01 0.11 0.08 -0.01 0.08 0.21 0.00 -0.12 -0.04 21 1 0.51 -0.02 -0.17 0.02 -0.11 -0.33 0.05 -0.02 0.13 22 1 0.09 -0.17 -0.06 0.13 -0.07 -0.05 0.28 -0.36 -0.16 23 1 -0.09 -0.08 0.05 0.08 0.05 -0.05 -0.25 -0.36 0.11 31 32 33 A A A Frequencies -- 1152.1812 1156.7161 1161.9431 Red. masses -- 1.0644 1.2274 1.1228 Frc consts -- 0.8325 0.9675 0.8931 IR Inten -- 0.5038 2.7894 1.2828 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 2 6 0.00 0.02 0.01 0.03 -0.01 0.00 0.03 0.00 0.01 3 6 0.00 -0.02 0.01 -0.03 -0.01 0.00 0.03 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 5 8 0.01 0.00 0.00 0.00 0.03 0.00 0.01 0.00 0.00 6 1 0.17 -0.32 0.15 0.18 -0.08 0.04 -0.06 -0.40 0.16 7 1 0.17 0.32 0.15 -0.18 -0.08 -0.04 -0.06 0.40 0.16 8 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 9 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 10 6 0.01 0.03 -0.02 0.02 0.00 0.08 -0.01 -0.02 0.01 11 6 0.01 -0.03 -0.02 -0.02 0.00 -0.08 -0.01 0.02 0.01 12 6 -0.02 -0.01 0.02 0.00 -0.01 0.03 0.02 0.03 -0.01 13 6 0.00 0.01 -0.01 0.00 0.02 0.00 -0.01 0.02 0.03 14 6 0.00 -0.01 -0.01 0.00 0.02 0.00 -0.01 -0.02 0.03 15 6 -0.02 0.01 0.02 0.00 -0.01 -0.03 0.02 -0.03 -0.01 16 1 0.06 0.07 -0.03 -0.03 0.28 -0.05 0.00 -0.01 0.00 17 1 -0.07 0.07 0.04 0.08 -0.37 0.02 0.06 -0.08 -0.03 18 1 -0.03 0.00 -0.34 0.02 -0.02 0.43 -0.21 0.04 -0.25 19 1 -0.01 -0.38 0.27 0.01 0.16 -0.10 0.04 0.37 -0.22 20 1 -0.01 0.38 0.27 -0.01 0.16 0.10 0.04 -0.37 -0.22 21 1 -0.03 0.00 -0.34 -0.02 -0.02 -0.43 -0.21 -0.04 -0.25 22 1 0.06 -0.07 -0.03 0.03 0.28 0.05 0.00 0.01 0.00 23 1 -0.07 -0.07 0.04 -0.08 -0.37 -0.02 0.06 0.08 -0.03 34 35 36 A A A Frequencies -- 1179.1693 1211.9016 1237.7601 Red. masses -- 1.1201 1.3337 1.6533 Frc consts -- 0.9176 1.1541 1.4923 IR Inten -- 1.4350 0.4734 0.1526 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.00 -0.02 0.01 0.02 0.03 2 6 0.01 -0.01 -0.01 0.02 0.06 0.00 -0.10 -0.07 0.00 3 6 -0.01 -0.01 0.01 0.02 -0.06 0.00 -0.10 0.07 0.00 4 6 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.01 -0.02 0.03 5 8 0.00 0.02 0.00 0.01 0.00 0.00 0.02 0.00 -0.02 6 1 0.21 -0.11 0.04 -0.20 -0.05 0.03 0.44 0.05 0.00 7 1 -0.21 -0.11 -0.04 -0.20 0.05 0.03 0.44 -0.05 0.00 8 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 -0.02 -0.01 9 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.02 0.02 -0.01 10 6 -0.03 0.00 -0.05 -0.05 0.05 0.01 0.05 0.06 -0.01 11 6 0.03 0.00 0.05 -0.05 -0.05 0.01 0.05 -0.06 -0.01 12 6 0.01 0.00 0.02 0.06 -0.03 -0.01 -0.06 0.04 0.01 13 6 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.01 14 6 0.00 0.01 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.01 15 6 -0.01 0.00 -0.02 0.06 0.03 -0.01 -0.06 -0.04 0.01 16 1 -0.09 -0.35 0.08 0.19 0.37 -0.09 0.17 0.20 -0.06 17 1 -0.09 0.31 0.03 0.08 -0.26 -0.03 0.25 -0.30 -0.17 18 1 0.07 -0.02 0.40 -0.30 -0.04 0.26 -0.06 0.03 0.02 19 1 0.00 0.15 -0.09 0.04 -0.13 0.07 -0.03 0.12 -0.07 20 1 0.00 0.15 0.09 0.04 0.13 0.07 -0.03 -0.12 -0.07 21 1 -0.07 -0.02 -0.40 -0.30 0.04 0.26 -0.06 -0.03 0.02 22 1 0.09 -0.35 -0.08 0.19 -0.37 -0.09 0.17 -0.20 -0.06 23 1 0.09 0.31 -0.03 0.08 0.26 -0.03 0.25 0.30 -0.17 37 38 39 A A A Frequencies -- 1253.8389 1284.5713 1296.8952 Red. masses -- 2.1301 1.4951 3.3617 Frc consts -- 1.9730 1.4536 3.3313 IR Inten -- 93.0700 26.1570 233.2556 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.04 -0.02 0.03 0.00 0.13 -0.12 -0.06 2 6 0.09 0.02 -0.02 0.00 -0.10 0.07 -0.01 -0.03 0.06 3 6 -0.09 0.02 0.02 0.00 -0.10 -0.07 0.01 -0.03 -0.06 4 6 -0.03 -0.06 0.04 0.02 0.03 0.00 -0.13 -0.12 0.06 5 8 0.00 0.15 0.00 0.00 -0.05 0.00 0.00 0.22 0.00 6 1 -0.44 -0.19 0.02 -0.05 0.50 -0.18 -0.19 0.15 -0.04 7 1 0.44 -0.19 -0.02 0.05 0.50 0.18 0.19 0.15 0.04 8 8 0.01 -0.03 -0.01 -0.01 0.02 0.00 -0.01 -0.01 0.00 9 8 -0.01 -0.03 0.01 0.01 0.02 0.00 0.01 -0.01 0.00 10 6 -0.07 0.01 0.01 -0.01 0.00 -0.01 0.06 -0.02 -0.02 11 6 0.07 0.01 -0.01 0.01 0.00 0.01 -0.06 -0.02 0.02 12 6 -0.12 -0.01 0.01 -0.04 0.02 -0.01 0.15 0.00 -0.05 13 6 0.02 0.00 -0.01 0.01 0.02 -0.03 -0.02 0.04 -0.04 14 6 -0.02 0.00 0.01 -0.01 0.02 0.03 0.02 0.04 0.04 15 6 0.12 -0.01 -0.01 0.04 0.02 0.01 -0.15 0.00 0.05 16 1 -0.06 -0.04 0.03 0.00 -0.03 0.01 0.10 0.10 -0.06 17 1 0.14 -0.04 -0.11 0.04 -0.02 -0.03 -0.14 0.12 0.08 18 1 0.43 0.00 -0.02 0.32 0.01 0.22 -0.28 -0.01 0.25 19 1 -0.02 0.02 -0.02 -0.02 -0.17 0.11 0.02 -0.30 0.21 20 1 0.02 0.02 0.02 0.02 -0.17 -0.11 -0.02 -0.30 -0.21 21 1 -0.43 0.00 0.02 -0.32 0.01 -0.22 0.28 -0.01 -0.25 22 1 0.06 -0.04 -0.03 0.00 -0.03 -0.01 -0.10 0.10 0.06 23 1 -0.14 -0.04 0.11 -0.04 -0.02 0.03 0.14 0.12 -0.08 40 41 42 A A A Frequencies -- 1301.3571 1314.8410 1323.8790 Red. masses -- 5.2643 1.8457 3.8226 Frc consts -- 5.2527 1.8800 3.9473 IR Inten -- 8.0667 29.1700 0.8286 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 -0.04 0.04 0.02 -0.03 0.01 0.03 2 6 0.19 0.06 0.02 0.00 0.05 -0.09 -0.12 0.29 -0.06 3 6 0.19 -0.06 0.02 0.00 0.05 0.09 -0.12 -0.29 -0.06 4 6 -0.02 0.01 -0.01 0.04 0.04 -0.02 -0.03 -0.01 0.03 5 8 -0.02 0.00 0.01 0.00 -0.06 0.00 0.08 0.00 -0.04 6 1 -0.43 -0.10 0.03 -0.09 -0.23 0.03 0.10 -0.12 0.11 7 1 -0.43 0.10 0.03 0.09 -0.23 -0.03 0.10 0.12 0.11 8 8 -0.02 0.03 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 9 8 -0.02 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 10 6 0.13 0.23 -0.06 -0.03 -0.02 -0.02 0.01 -0.02 -0.02 11 6 0.13 -0.23 -0.06 0.03 -0.02 0.02 0.01 0.02 -0.02 12 6 -0.26 0.04 0.05 -0.04 -0.04 -0.10 0.02 0.07 0.11 13 6 0.03 0.00 -0.02 0.01 0.06 -0.05 0.00 0.01 -0.03 14 6 0.03 0.00 -0.02 -0.01 0.06 0.05 0.00 -0.01 -0.03 15 6 -0.26 -0.04 0.05 0.04 -0.04 0.10 0.02 -0.07 0.11 16 1 -0.08 0.00 0.01 0.15 0.14 -0.06 0.17 0.04 -0.03 17 1 0.03 -0.10 -0.01 0.01 0.08 -0.03 -0.03 0.11 0.00 18 1 0.18 0.02 0.13 -0.05 -0.05 0.32 0.46 0.06 0.14 19 1 -0.13 0.11 -0.11 -0.02 -0.40 0.29 0.03 0.19 -0.16 20 1 -0.13 -0.11 -0.11 0.02 -0.40 -0.29 0.03 -0.19 -0.16 21 1 0.18 -0.02 0.13 0.05 -0.05 -0.32 0.46 -0.06 0.14 22 1 -0.08 0.00 0.01 -0.15 0.14 0.06 0.17 -0.04 -0.03 23 1 0.03 0.10 -0.01 -0.01 0.08 0.03 -0.03 -0.11 0.00 43 44 45 A A A Frequencies -- 1357.7261 1373.1828 1380.0466 Red. masses -- 2.2211 4.3583 2.0279 Frc consts -- 2.4124 4.8420 2.2755 IR Inten -- 1.6445 59.1044 9.0196 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.11 0.07 0.02 0.03 -0.02 0.00 2 6 -0.06 -0.04 -0.03 0.30 -0.01 0.01 -0.08 0.02 -0.03 3 6 -0.06 0.04 -0.03 -0.30 -0.01 -0.01 0.08 0.02 0.03 4 6 0.00 -0.01 0.00 0.11 0.07 -0.02 -0.03 -0.02 0.00 5 8 0.01 0.00 -0.01 0.00 -0.07 0.00 0.00 0.01 0.00 6 1 -0.05 0.13 -0.08 -0.40 0.01 -0.05 0.01 -0.02 0.00 7 1 -0.05 -0.13 -0.08 0.40 0.01 0.05 -0.01 -0.02 0.00 8 8 0.01 -0.01 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 9 8 0.01 0.01 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 10 6 0.03 0.15 -0.04 0.10 0.06 -0.06 0.09 0.10 -0.06 11 6 0.03 -0.15 -0.04 -0.10 0.06 0.06 -0.09 0.10 0.06 12 6 0.10 0.03 0.11 0.16 -0.01 0.01 -0.01 -0.03 -0.11 13 6 -0.01 0.01 -0.04 -0.01 0.01 -0.01 0.00 -0.01 0.05 14 6 -0.01 -0.01 -0.04 0.01 0.01 0.01 0.00 -0.01 -0.05 15 6 0.10 -0.03 0.11 -0.16 -0.01 -0.01 0.01 -0.03 0.11 16 1 -0.18 -0.07 0.03 -0.23 -0.23 0.04 0.00 -0.40 0.13 17 1 -0.30 0.22 0.26 0.13 -0.15 -0.12 0.20 -0.47 -0.01 18 1 -0.38 0.02 -0.09 -0.14 -0.02 0.02 0.09 -0.03 0.07 19 1 0.04 0.12 -0.11 0.01 -0.04 0.03 0.00 0.02 0.02 20 1 0.04 -0.12 -0.11 -0.01 -0.04 -0.03 0.00 0.02 -0.02 21 1 -0.38 -0.02 -0.09 0.14 -0.02 -0.02 -0.09 -0.03 -0.07 22 1 -0.18 0.07 0.03 0.23 -0.23 -0.04 0.00 -0.40 -0.13 23 1 -0.30 -0.22 0.26 -0.13 -0.15 0.12 -0.20 -0.47 0.01 46 47 48 A A A Frequencies -- 1402.9325 1405.9273 1416.5727 Red. masses -- 1.2814 2.4238 1.3314 Frc consts -- 1.4859 2.8228 1.5741 IR Inten -- 0.9477 28.1452 20.8013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.07 -0.05 -0.03 -0.04 0.03 0.02 2 6 0.03 0.00 0.01 0.00 -0.05 0.00 0.02 -0.01 -0.01 3 6 -0.03 0.00 -0.01 0.00 0.05 0.00 0.02 0.01 -0.01 4 6 0.01 0.00 0.00 0.07 0.05 -0.03 -0.04 -0.03 0.02 5 8 0.00 0.00 0.00 -0.07 0.00 0.03 0.03 0.00 -0.01 6 1 0.01 -0.02 0.01 -0.26 0.09 -0.07 -0.01 0.05 -0.03 7 1 -0.01 -0.02 -0.01 -0.26 -0.09 -0.07 -0.01 -0.05 -0.03 8 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 6 -0.06 0.04 0.04 -0.03 -0.07 -0.01 0.04 -0.08 -0.03 11 6 0.06 0.04 -0.04 -0.03 0.07 -0.01 0.04 0.08 -0.03 12 6 0.01 -0.02 0.05 -0.03 -0.06 0.18 -0.01 -0.02 0.04 13 6 0.00 0.02 -0.04 0.01 -0.01 -0.09 0.00 0.00 -0.02 14 6 0.00 0.02 0.04 0.01 0.01 -0.09 0.00 0.00 -0.02 15 6 -0.01 -0.02 -0.05 -0.03 0.06 0.18 -0.01 0.02 0.04 16 1 0.40 -0.22 0.13 0.40 0.14 -0.05 -0.32 0.32 -0.17 17 1 -0.16 -0.19 0.43 0.12 -0.01 -0.17 -0.07 -0.31 0.37 18 1 0.00 -0.02 -0.06 0.06 -0.04 -0.32 0.06 -0.01 -0.09 19 1 0.00 -0.08 0.04 0.00 0.06 -0.14 0.00 0.01 -0.02 20 1 0.00 -0.08 -0.04 0.00 -0.06 -0.14 0.00 -0.01 -0.02 21 1 0.00 -0.02 0.06 0.06 0.04 -0.32 0.06 0.01 -0.09 22 1 -0.40 -0.22 -0.13 0.40 -0.14 -0.05 -0.32 -0.32 -0.17 23 1 0.16 -0.19 -0.43 0.12 0.01 -0.17 -0.07 0.31 0.37 49 50 51 A A A Frequencies -- 1419.6978 1428.5977 1814.3703 Red. masses -- 4.6730 2.5593 8.3958 Frc consts -- 5.5494 3.0774 16.2841 IR Inten -- 120.9295 11.3782 0.0514 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.16 -0.11 0.01 -0.01 0.00 0.00 0.00 0.00 2 6 -0.11 0.05 0.03 -0.05 0.02 0.01 0.01 -0.01 0.00 3 6 -0.11 -0.05 0.03 0.05 0.02 -0.01 0.01 0.01 0.00 4 6 0.26 0.16 -0.11 -0.01 -0.01 0.00 0.00 0.00 0.00 5 8 -0.21 0.00 0.08 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.00 -0.21 0.11 0.22 -0.10 0.07 -0.02 0.01 -0.01 7 1 0.00 0.21 0.11 -0.22 -0.10 -0.07 -0.02 -0.01 -0.01 8 8 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.06 0.00 -0.02 0.06 0.03 -0.01 -0.01 -0.01 0.00 11 6 0.06 0.00 -0.02 -0.06 0.03 0.01 -0.01 0.01 0.00 12 6 -0.01 0.05 -0.06 -0.02 -0.07 0.15 0.00 -0.05 0.01 13 6 0.00 0.01 0.04 0.01 0.08 -0.16 0.00 0.57 -0.06 14 6 0.00 -0.01 0.04 -0.01 0.08 0.16 0.00 -0.57 -0.06 15 6 -0.01 -0.05 -0.06 0.02 -0.07 -0.15 0.00 0.05 0.01 16 1 -0.36 0.11 -0.07 -0.39 -0.14 0.02 0.02 0.01 0.00 17 1 -0.08 -0.16 0.28 0.13 -0.06 -0.19 0.00 -0.01 -0.01 18 1 0.06 0.03 0.15 0.02 -0.05 -0.17 -0.01 -0.01 0.22 19 1 0.00 0.01 0.04 -0.01 -0.30 0.13 -0.02 0.13 0.31 20 1 0.00 -0.01 0.04 0.01 -0.30 -0.13 -0.02 -0.13 0.31 21 1 0.06 -0.03 0.15 -0.02 -0.05 0.17 -0.01 0.01 0.22 22 1 -0.36 -0.11 -0.07 0.39 -0.14 -0.02 0.02 -0.01 0.00 23 1 -0.08 0.16 0.28 -0.13 -0.06 0.19 0.00 0.01 -0.01 52 53 54 A A A Frequencies -- 2096.3249 2173.3949 3027.4596 Red. masses -- 13.1937 13.0429 1.0902 Frc consts -- 34.1612 36.2995 5.8874 IR Inten -- 546.0616 105.1531 0.2548 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.48 -0.13 0.27 0.53 -0.11 0.00 0.00 0.00 2 6 -0.04 -0.04 0.02 -0.06 0.00 0.02 0.00 0.00 0.00 3 6 0.04 -0.04 -0.02 -0.06 0.00 0.02 0.00 0.00 0.00 4 6 -0.31 0.48 0.13 0.27 -0.53 -0.11 0.00 0.00 0.00 5 8 0.00 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 6 1 -0.01 0.01 -0.04 0.00 0.02 -0.01 0.00 0.00 0.01 7 1 0.01 0.01 0.04 0.00 -0.02 -0.01 0.00 0.00 -0.01 8 8 0.18 -0.34 -0.07 -0.16 0.32 0.07 0.00 0.00 0.00 9 8 -0.18 -0.34 0.07 -0.16 -0.32 0.07 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.05 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.05 12 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.18 -0.47 17 1 0.00 0.00 0.00 0.01 0.00 0.00 0.40 0.17 0.23 18 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.18 0.47 23 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.40 0.17 -0.23 55 56 57 A A A Frequencies -- 3050.1193 3053.9312 3061.8048 Red. masses -- 1.0976 1.0723 1.0727 Frc consts -- 6.0160 5.8923 5.9250 IR Inten -- 5.5808 8.8457 49.5506 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 -0.02 -0.05 0.00 -0.02 -0.05 3 6 0.00 0.00 0.00 0.00 -0.02 0.05 0.00 0.02 -0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 -0.03 -0.05 0.25 0.66 -0.05 0.26 0.65 7 1 0.00 0.01 -0.03 0.05 0.25 -0.66 -0.05 -0.26 0.65 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.05 0.19 0.47 0.00 0.00 0.01 0.00 0.01 0.02 17 1 0.39 0.18 0.23 0.00 0.00 0.00 0.01 0.01 0.01 18 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 22 1 -0.05 -0.19 0.47 0.00 0.00 -0.01 0.00 -0.01 0.02 23 1 0.39 -0.18 0.23 0.00 0.00 0.00 0.01 -0.01 0.01 58 59 60 A A A Frequencies -- 3085.4335 3086.6295 3106.0493 Red. masses -- 1.0737 1.0746 1.0473 Frc consts -- 6.0225 6.0322 5.9531 IR Inten -- 35.4255 0.1765 5.2491 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.00 0.01 -0.04 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.01 12 6 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.05 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 16 1 0.00 0.01 0.01 0.00 0.02 0.04 -0.01 0.16 0.46 17 1 0.01 0.00 0.01 -0.03 -0.02 -0.02 -0.40 -0.17 -0.27 18 1 0.00 -0.70 -0.03 0.00 0.70 0.02 0.00 -0.06 0.00 19 1 0.00 0.01 0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 20 1 0.00 0.01 -0.01 0.00 0.02 -0.02 0.00 0.00 0.01 21 1 0.00 -0.70 0.03 0.00 -0.70 0.02 0.00 0.06 0.00 22 1 0.00 0.01 -0.01 0.00 -0.02 0.04 -0.01 -0.16 0.46 23 1 -0.01 0.00 -0.01 -0.03 0.02 -0.02 -0.40 0.17 -0.27 61 62 63 A A A Frequencies -- 3108.8110 3220.3532 3232.5621 Red. masses -- 1.0510 1.0779 1.0913 Frc consts -- 5.9846 6.5862 6.7187 IR Inten -- 2.1031 48.9654 40.2291 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.04 -0.05 14 6 0.00 0.00 0.00 0.00 -0.04 0.04 0.00 0.04 -0.05 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 0.16 0.46 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.40 0.17 0.27 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.02 0.00 19 1 0.00 0.00 0.00 -0.03 0.42 0.57 -0.03 0.42 0.57 20 1 0.00 0.00 0.00 0.03 0.42 -0.57 -0.03 -0.42 0.57 21 1 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 22 1 0.02 0.16 -0.46 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.40 0.17 -0.27 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 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1380.405372048.902472739.28214 X 0.99996 0.00000 -0.00867 Y 0.00000 1.00000 0.00000 Z 0.00867 0.00000 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06275 0.04227 0.03162 Rotational constants (GHZ): 1.30740 0.88083 0.65884 Zero-point vibrational energy 503137.9 (Joules/Mol) 120.25283 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 103.88 213.19 240.85 282.21 363.50 (Kelvin) 490.16 550.59 581.68 649.46 727.52 850.08 889.34 940.02 957.08 996.09 1055.13 1166.76 1176.77 1240.54 1385.53 1394.01 1434.94 1463.08 1482.40 1491.67 1575.68 1585.18 1607.88 1613.53 1620.78 1657.73 1664.25 1671.77 1696.56 1743.65 1780.86 1803.99 1848.21 1865.94 1872.36 1891.76 1904.76 1953.46 1975.70 1985.58 2018.50 2022.81 2038.13 2042.63 2055.43 2610.47 3016.14 3127.03 4355.83 4388.44 4393.92 4405.25 4439.25 4440.97 4468.91 4472.88 4633.36 4650.93 Zero-point correction= 0.191635 (Hartree/Particle) Thermal correction to Energy= 0.200633 Thermal correction to Enthalpy= 0.201578 Thermal correction to Gibbs Free Energy= 0.157009 Sum of electronic and zero-point Energies= 0.031464 Sum of electronic and thermal Energies= 0.040463 Sum of electronic and thermal Enthalpies= 0.041407 Sum of electronic and thermal Free Energies= -0.003161 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.899 36.462 93.802 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.428 Vibrational 124.122 30.500 21.936 Vibration 1 0.598 1.967 4.092 Vibration 2 0.618 1.905 2.696 Vibration 3 0.624 1.883 2.464 Vibration 4 0.636 1.845 2.169 Vibration 5 0.664 1.758 1.712 Vibration 6 0.720 1.594 1.209 Vibration 7 0.752 1.507 1.029 Vibration 8 0.769 1.461 0.947 Vibration 9 0.810 1.358 0.792 Vibration 10 0.861 1.237 0.644 Vibration 11 0.948 1.051 0.466 Vibration 12 0.978 0.994 0.420 Q Log10(Q) Ln(Q) Total Bot 0.603745D-72 -72.219146 -166.290730 Total V=0 0.844671D+16 15.926688 36.672554 Vib (Bot) 0.648798D-86 -86.187891 -198.454953 Vib (Bot) 1 0.285571D+01 0.455714 1.049319 Vib (Bot) 2 0.136913D+01 0.136446 0.314178 Vib (Bot) 3 0.120487D+01 0.080939 0.186369 Vib (Bot) 4 0.101806D+01 0.007775 0.017902 Vib (Bot) 5 0.771535D+00 -0.112644 -0.259373 Vib (Bot) 6 0.544808D+00 -0.263756 -0.607321 Vib (Bot) 7 0.471585D+00 -0.326440 -0.751655 Vib (Bot) 8 0.439480D+00 -0.357061 -0.822163 Vib (Bot) 9 0.379469D+00 -0.420824 -0.968983 Vib (Bot) 10 0.323400D+00 -0.490260 -1.128866 Vib (Bot) 11 0.255108D+00 -0.593277 -1.366070 Vib (Bot) 12 0.237056D+00 -0.625149 -1.439458 Vib (V=0) 0.907702D+02 1.957943 4.508331 Vib (V=0) 1 0.339915D+01 0.531370 1.223525 Vib (V=0) 2 0.195758D+01 0.291719 0.671707 Vib (V=0) 3 0.180449D+01 0.256355 0.590280 Vib (V=0) 4 0.163422D+01 0.213310 0.491165 Vib (V=0) 5 0.141938D+01 0.152100 0.350223 Vib (V=0) 6 0.123947D+01 0.093236 0.214684 Vib (V=0) 7 0.118731D+01 0.074563 0.171689 Vib (V=0) 8 0.116569D+01 0.066583 0.153313 Vib (V=0) 9 0.112769D+01 0.052190 0.120173 Vib (V=0) 10 0.109547D+01 0.039601 0.091186 Vib (V=0) 11 0.106132D+01 0.025846 0.059513 Vib (V=0) 12 0.105335D+01 0.022572 0.051975 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.996389D+06 5.998429 13.811893 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003017 -0.000005022 -0.000003342 2 6 -0.000003860 0.000011363 -0.000012935 3 6 -0.000004164 -0.000011475 -0.000012266 4 6 -0.000001473 0.000006438 -0.000006388 5 8 0.000036244 -0.000000466 0.000011786 6 1 0.000003903 -0.000001810 -0.000021355 7 1 0.000003404 0.000001407 -0.000021048 8 8 0.000010094 -0.000015622 0.000010125 9 8 0.000010569 0.000015090 0.000008837 10 6 0.000002823 -0.000000541 0.000009436 11 6 0.000002736 0.000000416 0.000008099 12 6 -0.000019741 -0.000002100 -0.000030894 13 6 -0.000011347 0.000003772 0.000028149 14 6 -0.000011530 -0.000003091 0.000027917 15 6 -0.000019439 0.000001775 -0.000029668 16 1 0.000006363 0.000002794 0.000006418 17 1 0.000005142 -0.000005108 0.000003872 18 1 -0.000012567 -0.000006951 -0.000000575 19 1 0.000003656 0.000000405 0.000006830 20 1 0.000003666 -0.000000312 0.000006640 21 1 -0.000012575 0.000006834 -0.000000139 22 1 0.000006138 -0.000002608 0.000007170 23 1 0.000004976 0.000004812 0.000003328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036244 RMS 0.000011715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034106 RMS 0.000008544 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 --- 0.00245 0.00500 0.00722 0.01097 0.01465 Eigenvalues --- 0.01527 0.01990 0.02486 0.02507 0.02955 Eigenvalues --- 0.03193 0.03655 0.03755 0.03902 0.04131 Eigenvalues --- 0.04174 0.04208 0.04526 0.04551 0.04678 Eigenvalues --- 0.04982 0.05324 0.06819 0.07188 0.07340 Eigenvalues --- 0.08081 0.08259 0.08353 0.09005 0.10304 Eigenvalues --- 0.10559 0.10993 0.11318 0.14125 0.17309 Eigenvalues --- 0.17357 0.19595 0.21750 0.27674 0.29974 Eigenvalues --- 0.29995 0.31606 0.32029 0.32119 0.32393 Eigenvalues --- 0.32471 0.33248 0.33620 0.34942 0.35690 Eigenvalues --- 0.36066 0.36484 0.37445 0.37821 0.39330 Eigenvalues --- 0.40685 0.42220 0.42238 0.52384 0.57468 Eigenvalues --- 0.70234 1.18751 1.19682 Angle between quadratic step and forces= 64.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009112 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85565 0.00003 0.00000 0.00005 0.00005 2.85570 R2 2.64194 0.00002 0.00000 0.00003 0.00003 2.64196 R3 2.30505 0.00002 0.00000 0.00002 0.00002 2.30507 R4 2.92646 0.00001 0.00000 0.00006 0.00006 2.92651 R5 2.11892 0.00002 0.00000 0.00004 0.00004 2.11896 R6 2.90215 0.00003 0.00000 0.00004 0.00004 2.90219 R7 2.85565 0.00003 0.00000 0.00005 0.00005 2.85570 R8 2.11892 0.00002 0.00000 0.00004 0.00004 2.11896 R9 2.90215 0.00003 0.00000 0.00004 0.00004 2.90219 R10 2.64194 0.00002 0.00000 0.00003 0.00003 2.64196 R11 2.30505 0.00002 0.00000 0.00002 0.00002 2.30507 R12 2.88443 0.00001 0.00000 -0.00002 -0.00002 2.88441 R13 2.90437 -0.00002 0.00000 -0.00006 -0.00006 2.90432 R14 2.11510 -0.00001 0.00000 -0.00001 -0.00001 2.11509 R15 2.11512 0.00000 0.00000 0.00000 0.00000 2.11512 R16 2.90437 -0.00002 0.00000 -0.00006 -0.00006 2.90432 R17 2.11511 0.00000 0.00000 0.00000 0.00000 2.11512 R18 2.11511 -0.00001 0.00000 -0.00002 -0.00002 2.11509 R19 2.83951 0.00003 0.00000 0.00009 0.00009 2.83960 R20 2.11294 0.00001 0.00000 0.00002 0.00002 2.11296 R21 2.53964 0.00000 0.00000 0.00000 0.00000 2.53965 R22 2.06671 0.00001 0.00000 0.00001 0.00001 2.06671 R23 2.83951 0.00003 0.00000 0.00009 0.00009 2.83960 R24 2.06671 0.00001 0.00000 0.00001 0.00001 2.06671 R25 2.11294 0.00001 0.00000 0.00002 0.00002 2.11296 A1 1.93848 0.00001 0.00000 0.00003 0.00003 1.93851 A2 2.32325 0.00000 0.00000 0.00001 0.00001 2.32325 A3 2.02118 -0.00001 0.00000 -0.00004 -0.00004 2.02115 A4 1.81699 0.00000 0.00000 -0.00002 -0.00002 1.81697 A5 1.89830 0.00000 0.00000 0.00002 0.00002 1.89831 A6 1.97911 0.00000 0.00000 -0.00003 -0.00003 1.97907 A7 1.94290 0.00000 0.00000 -0.00007 -0.00007 1.94283 A8 1.91303 0.00000 0.00000 -0.00002 -0.00002 1.91301 A9 1.91236 0.00001 0.00000 0.00011 0.00011 1.91247 A10 1.81699 0.00000 0.00000 -0.00002 -0.00002 1.81697 A11 1.94289 0.00000 0.00000 -0.00007 -0.00007 1.94283 A12 1.91303 0.00000 0.00000 -0.00002 -0.00002 1.91301 A13 1.89829 0.00000 0.00000 0.00002 0.00002 1.89831 A14 1.97911 0.00000 0.00000 -0.00004 -0.00004 1.97907 A15 1.91237 0.00001 0.00000 0.00011 0.00011 1.91247 A16 1.93848 0.00001 0.00000 0.00003 0.00003 1.93851 A17 2.32325 0.00000 0.00000 0.00000 0.00000 2.32325 A18 2.02118 -0.00001 0.00000 -0.00003 -0.00003 2.02115 A19 1.91332 -0.00001 0.00000 -0.00004 -0.00004 1.91329 A20 1.92044 0.00000 0.00000 0.00001 0.00001 1.92045 A21 1.92715 0.00000 0.00000 0.00003 0.00003 1.92718 A22 1.92469 0.00000 0.00000 0.00004 0.00004 1.92474 A23 1.91102 -0.00001 0.00000 -0.00006 -0.00006 1.91096 A24 1.90117 -0.00001 0.00000 -0.00006 -0.00006 1.90111 A25 1.87871 0.00000 0.00000 0.00002 0.00002 1.87873 A26 1.92045 0.00000 0.00000 0.00001 0.00001 1.92045 A27 1.92469 0.00000 0.00000 0.00004 0.00004 1.92474 A28 1.92715 0.00000 0.00000 0.00004 0.00004 1.92718 A29 1.90118 -0.00001 0.00000 -0.00007 -0.00007 1.90111 A30 1.91101 -0.00001 0.00000 -0.00005 -0.00005 1.91096 A31 1.87871 0.00000 0.00000 0.00003 0.00003 1.87873 A32 1.85994 0.00000 0.00000 0.00008 0.00008 1.86003 A33 1.89645 0.00001 0.00000 0.00000 0.00000 1.89646 A34 1.92624 0.00000 0.00000 0.00007 0.00007 1.92631 A35 1.87441 -0.00001 0.00000 -0.00005 -0.00005 1.87435 A36 1.94365 0.00000 0.00000 -0.00010 -0.00010 1.94356 A37 1.95942 0.00000 0.00000 -0.00001 -0.00001 1.95941 A38 1.99446 0.00000 0.00000 -0.00002 -0.00002 1.99444 A39 2.08894 0.00001 0.00000 0.00003 0.00003 2.08897 A40 2.19977 0.00000 0.00000 -0.00002 -0.00002 2.19975 A41 1.99446 0.00000 0.00000 -0.00002 -0.00002 1.99444 A42 2.19977 0.00000 0.00000 -0.00001 -0.00001 2.19975 A43 2.08894 0.00001 0.00000 0.00003 0.00003 2.08897 A44 1.85995 0.00000 0.00000 0.00008 0.00008 1.86003 A45 1.89645 0.00001 0.00000 0.00000 0.00000 1.89646 A46 1.92623 0.00000 0.00000 0.00007 0.00007 1.92631 A47 1.87440 -0.00001 0.00000 -0.00005 -0.00005 1.87435 A48 1.94365 0.00000 0.00000 -0.00010 -0.00010 1.94356 A49 1.95942 0.00000 0.00000 -0.00001 -0.00001 1.95941 D1 0.01807 0.00000 0.00000 0.00010 0.00010 0.01817 D2 -2.05485 0.00001 0.00000 0.00018 0.00018 -2.05468 D3 2.09607 0.00000 0.00000 0.00004 0.00004 2.09611 D4 3.13289 0.00000 0.00000 0.00019 0.00019 3.13307 D5 1.05996 0.00001 0.00000 0.00027 0.00027 1.06023 D6 -1.07230 0.00000 0.00000 0.00014 0.00014 -1.07217 D7 -0.03042 0.00000 0.00000 -0.00015 -0.00015 -0.03058 D8 3.13288 0.00000 0.00000 -0.00023 -0.00023 3.13265 D9 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D10 -2.04216 0.00000 0.00000 0.00001 0.00001 -2.04215 D11 2.12250 0.00000 0.00000 -0.00007 -0.00007 2.12243 D12 2.04218 0.00000 0.00000 -0.00003 -0.00003 2.04215 D13 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D14 -2.11851 0.00000 0.00000 -0.00009 -0.00009 -2.11860 D15 -2.12248 0.00000 0.00000 0.00005 0.00005 -2.12243 D16 2.11853 0.00000 0.00000 0.00007 0.00007 2.11860 D17 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D18 -3.08595 0.00001 0.00000 0.00010 0.00010 -3.08585 D19 -1.07103 0.00000 0.00000 0.00009 0.00009 -1.07094 D20 1.08447 0.00001 0.00000 0.00013 0.00013 1.08460 D21 -1.06399 0.00001 0.00000 0.00005 0.00005 -1.06394 D22 0.95093 0.00000 0.00000 0.00004 0.00004 0.95097 D23 3.10643 0.00000 0.00000 0.00008 0.00008 3.10650 D24 1.07281 0.00000 0.00000 0.00002 0.00002 1.07283 D25 3.08773 0.00000 0.00000 0.00001 0.00001 3.08775 D26 -1.03996 0.00000 0.00000 0.00005 0.00005 -1.03990 D27 -0.01808 0.00000 0.00000 -0.00008 -0.00008 -0.01817 D28 -3.13286 0.00000 0.00000 -0.00021 -0.00021 -3.13307 D29 2.05484 0.00000 0.00000 -0.00016 -0.00016 2.05468 D30 -1.05994 -0.00001 0.00000 -0.00029 -0.00029 -1.06023 D31 -2.09608 0.00000 0.00000 -0.00003 -0.00003 -2.09611 D32 1.07233 0.00000 0.00000 -0.00016 -0.00016 1.07217 D33 1.06399 -0.00001 0.00000 -0.00004 -0.00004 1.06394 D34 -0.95094 0.00000 0.00000 -0.00003 -0.00003 -0.95097 D35 -3.10644 0.00000 0.00000 -0.00007 -0.00007 -3.10650 D36 3.08594 -0.00001 0.00000 -0.00010 -0.00010 3.08585 D37 1.07102 0.00000 0.00000 -0.00008 -0.00008 1.07094 D38 -1.08448 -0.00001 0.00000 -0.00012 -0.00012 -1.08460 D39 -1.07282 0.00000 0.00000 -0.00002 -0.00002 -1.07283 D40 -3.08774 0.00000 0.00000 0.00000 0.00000 -3.08775 D41 1.03995 0.00000 0.00000 -0.00004 -0.00004 1.03990 D42 0.03043 0.00000 0.00000 0.00015 0.00015 0.03058 D43 -3.13291 0.00000 0.00000 0.00025 0.00025 -3.13265 D44 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D45 2.09767 0.00000 0.00000 -0.00007 -0.00007 2.09761 D46 -2.11146 0.00000 0.00000 0.00002 0.00002 -2.11145 D47 2.11151 0.00000 0.00000 -0.00006 -0.00006 2.11145 D48 -2.07402 -0.00001 0.00000 -0.00011 -0.00011 -2.07413 D49 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D50 -2.09763 0.00000 0.00000 0.00002 0.00002 -2.09761 D51 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D52 2.07408 0.00001 0.00000 0.00005 0.00005 2.07413 D53 1.06882 0.00000 0.00000 -0.00002 -0.00002 1.06880 D54 -0.96090 -0.00001 0.00000 -0.00004 -0.00004 -0.96094 D55 -3.11277 0.00000 0.00000 0.00006 0.00006 -3.11270 D56 -1.05232 0.00000 0.00000 -0.00003 -0.00003 -1.05235 D57 -3.08204 -0.00001 0.00000 -0.00005 -0.00005 -3.08209 D58 1.04928 0.00000 0.00000 0.00005 0.00005 1.04933 D59 -3.10255 0.00000 0.00000 0.00001 0.00001 -3.10254 D60 1.15091 0.00000 0.00000 -0.00002 -0.00002 1.15090 D61 -1.00095 0.00001 0.00000 0.00009 0.00009 -1.00086 D62 -1.06884 0.00000 0.00000 0.00004 0.00004 -1.06880 D63 0.96088 0.00001 0.00000 0.00006 0.00006 0.96094 D64 3.11274 0.00000 0.00000 -0.00004 -0.00004 3.11270 D65 3.10252 0.00000 0.00000 0.00002 0.00002 3.10254 D66 -1.15094 0.00000 0.00000 0.00005 0.00005 -1.15090 D67 1.00092 -0.00001 0.00000 -0.00006 -0.00006 1.00086 D68 1.05229 0.00000 0.00000 0.00006 0.00006 1.05235 D69 3.08201 0.00001 0.00000 0.00008 0.00008 3.08209 D70 -1.04931 0.00000 0.00000 -0.00002 -0.00002 -1.04933 D71 0.99935 0.00000 0.00000 0.00004 0.00004 0.99939 D72 -2.14794 0.00000 0.00000 0.00011 0.00011 -2.14783 D73 -1.00618 0.00000 0.00000 -0.00004 -0.00004 -1.00622 D74 2.12972 0.00000 0.00000 0.00004 0.00004 2.12975 D75 3.13485 0.00001 0.00000 0.00012 0.00012 3.13497 D76 -0.01244 0.00001 0.00000 0.00020 0.00020 -0.01224 D77 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D78 3.13547 0.00000 0.00000 0.00008 0.00008 3.13556 D79 -3.13547 0.00000 0.00000 -0.00008 -0.00008 -3.13556 D80 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D81 -0.99935 0.00000 0.00000 -0.00003 -0.00003 -0.99939 D82 1.00618 0.00000 0.00000 0.00004 0.00004 1.00622 D83 -3.13485 -0.00001 0.00000 -0.00012 -0.00012 -3.13497 D84 2.14794 0.00000 0.00000 -0.00011 -0.00011 2.14783 D85 -2.12971 0.00000 0.00000 -0.00004 -0.00004 -2.12975 D86 0.01244 -0.00001 0.00000 -0.00020 -0.00020 0.01224 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000465 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-2.311313D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5111 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3981 -DE/DX = 0.0 ! ! R3 R(1,9) 1.2198 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5486 -DE/DX = 0.0 ! ! R5 R(2,6) 1.1213 -DE/DX = 0.0 ! ! R6 R(2,15) 1.5358 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5111 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1213 -DE/DX = 0.0 ! ! R9 R(3,12) 1.5358 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3981 -DE/DX = 0.0 ! ! R11 R(4,8) 1.2198 -DE/DX = 0.0 ! ! R12 R(10,11) 1.5264 -DE/DX = 0.0 ! ! R13 R(10,15) 1.5369 -DE/DX = 0.0 ! ! R14 R(10,16) 1.1193 -DE/DX = 0.0 ! ! R15 R(10,23) 1.1193 -DE/DX = 0.0 ! ! R16 R(11,12) 1.5369 -DE/DX = 0.0 ! ! R17 R(11,17) 1.1193 -DE/DX = 0.0 ! ! R18 R(11,22) 1.1193 -DE/DX = 0.0 ! ! R19 R(12,13) 1.5026 -DE/DX = 0.0 ! ! R20 R(12,18) 1.1181 -DE/DX = 0.0 ! ! R21 R(13,14) 1.3439 -DE/DX = 0.0 ! ! R22 R(13,19) 1.0937 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5026 -DE/DX = 0.0 ! ! R24 R(14,20) 1.0937 -DE/DX = 0.0 ! ! R25 R(15,21) 1.1181 -DE/DX = 0.0 ! ! A1 A(2,1,5) 111.067 -DE/DX = 0.0 ! ! A2 A(2,1,9) 133.1123 -DE/DX = 0.0 ! ! A3 A(5,1,9) 115.8052 -DE/DX = 0.0 ! ! A4 A(1,2,3) 104.1056 -DE/DX = 0.0 ! ! A5 A(1,2,6) 108.7644 -DE/DX = 0.0 ! ! A6 A(1,2,15) 113.3945 -DE/DX = 0.0 ! ! A7 A(3,2,6) 111.3198 -DE/DX = 0.0 ! ! A8 A(3,2,15) 109.6085 -DE/DX = 0.0 ! ! A9 A(6,2,15) 109.5702 -DE/DX = 0.0 ! ! A10 A(2,3,4) 104.1057 -DE/DX = 0.0 ! ! A11 A(2,3,7) 111.3196 -DE/DX = 0.0 ! ! A12 A(2,3,12) 109.6084 -DE/DX = 0.0 ! ! A13 A(4,3,7) 108.7642 -DE/DX = 0.0 ! ! A14 A(4,3,12) 113.3946 -DE/DX = 0.0 ! ! A15 A(7,3,12) 109.5706 -DE/DX = 0.0 ! ! A16 A(3,4,5) 111.0669 -DE/DX = 0.0 ! ! A17 A(3,4,8) 133.1124 -DE/DX = 0.0 ! ! A18 A(5,4,8) 115.8051 -DE/DX = 0.0 ! ! A19 A(1,5,4) 109.6253 -DE/DX = 0.0 ! ! A20 A(11,10,15) 110.0334 -DE/DX = 0.0 ! ! A21 A(11,10,16) 110.4176 -DE/DX = 0.0 ! ! A22 A(11,10,23) 110.2768 -DE/DX = 0.0 ! ! A23 A(15,10,16) 109.4933 -DE/DX = 0.0 ! ! A24 A(15,10,23) 108.929 -DE/DX = 0.0 ! ! A25 A(16,10,23) 107.6422 -DE/DX = 0.0 ! ! A26 A(10,11,12) 110.0335 -DE/DX = 0.0 ! ! A27 A(10,11,17) 110.2768 -DE/DX = 0.0 ! ! A28 A(10,11,22) 110.4174 -DE/DX = 0.0 ! ! A29 A(12,11,17) 108.9294 -DE/DX = 0.0 ! ! A30 A(12,11,22) 109.493 -DE/DX = 0.0 ! ! A31 A(17,11,22) 107.6421 -DE/DX = 0.0 ! ! A32 A(3,12,11) 106.5669 -DE/DX = 0.0 ! ! A33 A(3,12,13) 108.6588 -DE/DX = 0.0 ! ! A34 A(3,12,18) 110.3652 -DE/DX = 0.0 ! ! A35 A(11,12,13) 107.3955 -DE/DX = 0.0 ! ! A36 A(11,12,18) 111.3632 -DE/DX = 0.0 ! ! A37 A(13,12,18) 112.2665 -DE/DX = 0.0 ! ! A38 A(12,13,14) 114.2743 -DE/DX = 0.0 ! ! A39 A(12,13,19) 119.6874 -DE/DX = 0.0 ! ! A40 A(14,13,19) 126.0373 -DE/DX = 0.0 ! ! A41 A(13,14,15) 114.2743 -DE/DX = 0.0 ! ! A42 A(13,14,20) 126.0373 -DE/DX = 0.0 ! ! A43 A(15,14,20) 119.6875 -DE/DX = 0.0 ! ! A44 A(2,15,10) 106.5672 -DE/DX = 0.0 ! ! A45 A(2,15,14) 108.6588 -DE/DX = 0.0 ! ! A46 A(2,15,21) 110.365 -DE/DX = 0.0 ! ! A47 A(10,15,14) 107.3952 -DE/DX = 0.0 ! ! A48 A(10,15,21) 111.3631 -DE/DX = 0.0 ! ! A49 A(14,15,21) 112.2667 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 1.0354 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -117.7344 -DE/DX = 0.0 ! ! D3 D(5,1,2,15) 120.0958 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 179.5011 -DE/DX = 0.0 ! ! D5 D(9,1,2,6) 60.7313 -DE/DX = 0.0 ! ! D6 D(9,1,2,15) -61.4385 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) -1.7432 -DE/DX = 0.0 ! ! D8 D(9,1,5,4) 179.5009 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0004 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) -117.0074 -DE/DX = 0.0 ! ! D11 D(1,2,3,12) 121.6102 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) 117.0086 -DE/DX = 0.0 ! ! D13 D(6,2,3,7) 0.0008 -DE/DX = 0.0 ! ! D14 D(6,2,3,12) -121.3817 -DE/DX = 0.0 ! ! D15 D(15,2,3,4) -121.6093 -DE/DX = 0.0 ! ! D16 D(15,2,3,7) 121.3829 -DE/DX = 0.0 ! ! D17 D(15,2,3,12) 0.0005 -DE/DX = 0.0 ! ! D18 D(1,2,15,10) -176.812 -DE/DX = 0.0 ! ! D19 D(1,2,15,14) -61.3654 -DE/DX = 0.0 ! ! D20 D(1,2,15,21) 62.1355 -DE/DX = 0.0 ! ! D21 D(3,2,15,10) -60.9624 -DE/DX = 0.0 ! ! D22 D(3,2,15,14) 54.4842 -DE/DX = 0.0 ! ! D23 D(3,2,15,21) 177.9851 -DE/DX = 0.0 ! ! D24 D(6,2,15,10) 61.4674 -DE/DX = 0.0 ! ! D25 D(6,2,15,14) 176.914 -DE/DX = 0.0 ! ! D26 D(6,2,15,21) -59.585 -DE/DX = 0.0 ! ! D27 D(2,3,4,5) -1.0361 -DE/DX = 0.0 ! ! D28 D(2,3,4,8) -179.4997 -DE/DX = 0.0 ! ! D29 D(7,3,4,5) 117.7334 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) -60.7303 -DE/DX = 0.0 ! ! D31 D(12,3,4,5) -120.0965 -DE/DX = 0.0 ! ! D32 D(12,3,4,8) 61.4399 -DE/DX = 0.0 ! ! D33 D(2,3,12,11) 60.9619 -DE/DX = 0.0 ! ! D34 D(2,3,12,13) -54.4849 -DE/DX = 0.0 ! ! D35 D(2,3,12,18) -177.9856 -DE/DX = 0.0 ! ! D36 D(4,3,12,11) 176.8116 -DE/DX = 0.0 ! ! D37 D(4,3,12,13) 61.3648 -DE/DX = 0.0 ! ! D38 D(4,3,12,18) -62.1359 -DE/DX = 0.0 ! ! D39 D(7,3,12,11) -61.4678 -DE/DX = 0.0 ! ! D40 D(7,3,12,13) -176.9146 -DE/DX = 0.0 ! ! D41 D(7,3,12,18) 59.5846 -DE/DX = 0.0 ! ! D42 D(3,4,5,1) 1.7435 -DE/DX = 0.0 ! ! D43 D(8,4,5,1) -179.5023 -DE/DX = 0.0 ! ! D44 D(15,10,11,12) 0.001 -DE/DX = 0.0 ! ! D45 D(15,10,11,17) 120.1878 -DE/DX = 0.0 ! ! D46 D(15,10,11,22) -120.978 -DE/DX = 0.0 ! ! D47 D(16,10,11,12) 120.9804 -DE/DX = 0.0 ! ! D48 D(16,10,11,17) -118.8327 -DE/DX = 0.0 ! ! D49 D(16,10,11,22) 0.0014 -DE/DX = 0.0 ! ! D50 D(23,10,11,12) -120.1852 -DE/DX = 0.0 ! ! D51 D(23,10,11,17) 0.0016 -DE/DX = 0.0 ! ! D52 D(23,10,11,22) 118.8358 -DE/DX = 0.0 ! ! D53 D(11,10,15,2) 61.2389 -DE/DX = 0.0 ! ! D54 D(11,10,15,14) -55.0556 -DE/DX = 0.0 ! ! D55 D(11,10,15,21) -178.3484 -DE/DX = 0.0 ! ! D56 D(16,10,15,2) -60.2934 -DE/DX = 0.0 ! ! D57 D(16,10,15,14) -176.588 -DE/DX = 0.0 ! ! D58 D(16,10,15,21) 60.1192 -DE/DX = 0.0 ! ! D59 D(23,10,15,2) -177.7629 -DE/DX = 0.0 ! ! D60 D(23,10,15,14) 65.9425 -DE/DX = 0.0 ! ! D61 D(23,10,15,21) -57.3503 -DE/DX = 0.0 ! ! D62 D(10,11,12,3) -61.2403 -DE/DX = 0.0 ! ! D63 D(10,11,12,13) 55.0543 -DE/DX = 0.0 ! ! D64 D(10,11,12,18) 178.3471 -DE/DX = 0.0 ! ! D65 D(17,11,12,3) 177.7612 -DE/DX = 0.0 ! ! D66 D(17,11,12,13) -65.9442 -DE/DX = 0.0 ! ! D67 D(17,11,12,18) 57.3486 -DE/DX = 0.0 ! ! D68 D(22,11,12,3) 60.2917 -DE/DX = 0.0 ! ! D69 D(22,11,12,13) 176.5863 -DE/DX = 0.0 ! ! D70 D(22,11,12,18) -60.1209 -DE/DX = 0.0 ! ! D71 D(3,12,13,14) 57.2586 -DE/DX = 0.0 ! ! D72 D(3,12,13,19) -123.0677 -DE/DX = 0.0 ! ! D73 D(11,12,13,14) -57.6499 -DE/DX = 0.0 ! ! D74 D(11,12,13,19) 122.0238 -DE/DX = 0.0 ! ! D75 D(18,12,13,14) 179.6137 -DE/DX = 0.0 ! ! D76 D(18,12,13,19) -0.7125 -DE/DX = 0.0 ! ! D77 D(12,13,14,15) 0.0002 -DE/DX = 0.0 ! ! D78 D(12,13,14,20) 179.6495 -DE/DX = 0.0 ! ! D79 D(19,13,14,15) -179.6492 -DE/DX = 0.0 ! ! D80 D(19,13,14,20) 0.0 -DE/DX = 0.0 ! ! D81 D(13,14,15,2) -57.2587 -DE/DX = 0.0 ! ! D82 D(13,14,15,10) 57.6499 -DE/DX = 0.0 ! ! D83 D(13,14,15,21) -179.6139 -DE/DX = 0.0 ! ! D84 D(20,14,15,2) 123.0678 -DE/DX = 0.0 ! ! D85 D(20,14,15,10) -122.0236 -DE/DX = 0.0 ! ! D86 D(20,14,15,21) 0.7126 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-269|Freq|RAM1|ZDO|C10H10O3|LL4010|07-Dec-2012|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Title Card Req uired||0,1|C,1.3655796487,1.1424444293,-0.2211088177|C,0.003675879,0.7 745676843,-0.7628100122|C,0.0034408546,-0.774046036,-0.7633767108|C,1. 3652286005,-1.1427349635,-0.221936393|O,2.1224052882,-0.0003605328,0.0 541388625|H,-0.0931461016,1.1826330528,-1.8027089648|H,-0.0934910372,- 1.1813165781,-1.8035771868|O,1.9175675994,-2.2096385931,-0.0109769099| O,1.9182346338,2.2090270023,-0.0093526827|C,-2.4493287614,0.7637478979 ,-0.5405928586|C,-2.4495583016,-0.7626282948,-0.5411693419|C,-1.156504 4475,-1.2895687897,0.1010862503|C,-1.0494168349,-0.6723611248,1.466885 1785|C,-1.0492056353,0.6715605604,1.4673818476|C,-1.1561049989,1.28981 18745,0.1020386275|H,-2.5326881892,1.154621262,-1.5860705206|H,-3.3261 910534,-1.1506037835,0.0365474862|H,-1.1466665039,-2.4069944813,0.1391 740129|H,-0.9858359026,-1.3161067548,2.3487165529|H,-0.9854227763,1.31 46331419,2.3496896968|H,-1.1459186766,2.4072062521,0.1409484326|H,-2.5 330092676,-1.1526846106,-1.5869466595|H,-3.3258290165,1.1515513855,0.0 374421106||Version=EM64W-G09RevC.01|State=1-A|HF=-0.1601708|RMSD=1.174 e-009|RMSF=1.171e-005|ZeroPoint=0.1916351|Thermal=0.2006334|Dipole=-2. 0978321,0.0005552,-0.6517492|DipoleDeriv=1.0176378,-0.1627388,0.167761 4,0.1410611,2.0120126,0.0029186,0.2799378,-0.0796726,0.3682377,-0.1885 051,0.0565925,-0.0211632,0.0168263,-0.1472286,0.0392795,-0.0234965,0.0 8307,-0.1502039,-0.1885235,-0.0565646,-0.0212144,-0.0167963,-0.1471168 ,-0.0392707,-0.0235363,-0.0830597,-0.1502942,1.0176444,0.1629131,0.167 8816,-0.1409643,2.0119516,-0.0017637,0.2798511,0.080793,0.3682945,-0.6 932249,-0.0001247,-0.1055107,-0.0000995,-1.7583452,-0.000529,-0.167404 8,-0.0005094,-0.2762365,0.0524858,-0.0143584,0.0110641,-0.0219341,0.07 47352,-0.0550917,0.0054583,-0.0344498,0.1419563,0.0524949,0.0143569,0. 0110899,0.0219373,0.0746582,0.0550388,0.0054841,0.0343988,0.1420226,-0 .6528658,0.3479385,-0.0782931,0.2505749,-1.1631202,0.0450261,-0.130056 5,0.1113742,-0.3285141,-0.6530458,-0.3480299,-0.0785603,-0.2506352,-1. 1628227,-0.0456128,-0.1302802,-0.1119559,-0.3286306,-0.0615148,0.03020 01,0.0364612,0.049319,-0.0283094,0.0274308,0.0557062,0.033415,-0.05779 42,-0.0615397,-0.0302171,0.0364283,-0.0493507,-0.028239,-0.027419,0.05 56598,-0.03341,-0.057837,0.1644884,0.0169845,-0.0724028,0.0681695,-0.0 426568,0.0085657,-0.1043927,0.0782012,-0.0157845,-0.2538573,0.0100689, 0.0071629,-0.0005651,-0.1368743,0.0923888,0.0221198,0.0422143,-0.05900 29,-0.2538584,-0.0100379,0.0071267,0.0005854,-0.1367688,-0.0924485,0.0 221082,-0.0422791,-0.0591018,0.1644602,-0.0169951,-0.0724188,-0.068158 ,-0.0425678,-0.0085632,-0.1044695,-0.0781882,-0.0158474,0.0355187,-0.0 015355,-0.0012604,-0.0118267,0.0259329,-0.0171787,0.0064317,-0.0015087 ,0.0309899,0.045312,0.0183734,-0.001489,0.0252971,0.0332532,-0.0045132 ,-0.0279754,-0.0059035,0.0458254,0.0262058,0.0126912,0.0037361,0.00843 13,0.1373988,-0.0018865,0.0074319,0.0002143,0.0347099,0.1618267,-0.001 2572,0.0012962,0.0023378,0.1138461,-0.0670983,-0.0072312,-0.1059517,0. 1277756,0.161826,0.0012415,0.0013185,-0.0023472,0.1137182,0.0670878,-0 .0071999,0.1059437,0.1279035,0.0261997,-0.0126593,0.0037272,-0.0084022 ,0.1374048,0.0019606,0.0074257,-0.0001409,0.0347111,0.0355218,0.001533 3,-0.0012541,0.0118197,0.0259141,0.0171746,0.0064407,0.0015021,0.03100 22,0.0452973,-0.0183755,-0.0015013,-0.0252802,0.0332584,0.0045038,-0.0 27993,0.0059031,0.0458335|Polar=74.9158714,0.0031435,110.2009663,5.989 0138,0.0162019,63.8443509|HyperPolar=22.8517818,-0.0270991,-61.5570353 ,0.0382581,12.8261209,-0.0204819,-9.1244275,-13.980432,0.0070615,-31.2 168707|PG=C01 [X(C10H10O3)]|NImag=0||0.70578359,0.34294997,1.17471420, 0.19444557,0.13471734,0.26445133,-0.20243686,-0.04194686,-0.05053115,0 .61507004,-0.03792082,-0.06681673,-0.01547753,-0.02741630,0.53554201,- 0.05108957,-0.01614523,-0.10562161,0.01146591,-0.04442976,0.55743889,- 0.01442955,-0.04032965,-0.00773810,-0.06290285,0.00003215,0.00077468,0 .61508807,-0.03826970,-0.03649605,-0.01464853,-0.00007147,-0.19079198, 0.00294979,0.02738271,0.53545927,-0.00761793,-0.01761907,0.00245787,0. 00077368,-0.00303873,-0.06973170,0.01149793,0.04441040,0.55750357,0.04 010632,-0.02633358,0.01493493,-0.01440545,0.03826829,-0.00758453,-0.20 241222,0.03799949,-0.05105765,0.70558011,0.02626201,-0.15928503,0.0097 1202,0.04032823,-0.03654336,0.01759319,0.04202507,-0.06686428,0.016189 82,-0.34295666,1.17511581,0.01495139,-0.00983520,0.00402928,-0.0077042 7,0.01462236,0.00248131,-0.05049605,0.01552161,-0.10559885,0.19414916, -0.13410339,0.26425041,-0.19839687,0.13955302,-0.05363926,-0.05171095, 0.02993320,-0.02675282,-0.05172723,-0.02990121,-0.02677705,-0.19847974 ,-0.13950277,-0.05375517,0.46950626,0.13494433,-0.16732574,0.04941070, 0.02339487,-0.01064182,0.00800567,-0.02336266,-0.01061148,-0.00801225, -0.13489421,-0.16716503,-0.04946324,-0.00003447,0.63275929,-0.05413224 ,0.05203011,-0.06946288,-0.02685325,0.01139278,0.00936210,-0.02687395, -0.01139902,0.00934787,-0.05424563,-0.05208355,-0.06953652,0.15780617, 0.00016976,0.09840902,-0.00901684,0.00466438,-0.02941737,-0.03609315,0 .00733243,-0.02172286,0.00411833,0.00060777,0.00009705,-0.00111720,-0. 00109218,-0.00056086,-0.00331789,0.00177345,0.00102966,0.05231749,0.00 194658,0.00710755,-0.00431157,0.00681076,-0.06900787,0.08132870,0.0026 9983,-0.02355811,0.02549111,-0.00051092,-0.00299040,-0.00015616,-0.001 65932,0.00086223,0.00016447,-0.01026452,0.08632059,-0.01658337,0.00304 768,-0.01913703,-0.02019494,0.08285133,-0.24669247,-0.00048296,0.00912 014,-0.00217897,-0.00040525,-0.00001363,-0.00015904,-0.00020592,-0.000 55690,0.00031464,0.02301638,-0.09600615,0.29518120,-0.00111671,0.00109 203,-0.00056002,0.00411738,-0.00061611,0.00008889,-0.03609701,-0.00732 550,-0.02175026,-0.00901844,-0.00463776,-0.02941948,-0.00331791,-0.001 77297,0.00102838,0.00033534,-0.00004749,0.00002779,0.05232321,0.000510 64,-0.00299095,0.00015428,-0.00270755,-0.02353184,-0.02550686,-0.00680 490,-0.06888283,-0.08119137,-0.00192950,0.00710864,0.00433979,0.001660 72,0.00086197,-0.00016441,0.00004709,-0.00103152,-0.00018203,0.0102565 6,0.08617339,-0.00040488,0.00001166,-0.00015893,-0.00048764,-0.0091357 7,-0.00220444,-0.02022215,-0.08271434,-0.24681341,-0.01658583,-0.00302 337,-0.01913662,-0.00020456,0.00055736,0.00031494,0.00002787,0.0001808 1,0.00062321,0.02305020,0.09584559,0.29532245,-0.00195664,-0.00289998, -0.00189825,-0.00447057,-0.00068936,-0.00219320,-0.02340799,0.03822450 ,-0.01622097,-0.27009703,0.38454040,-0.08138577,0.02091028,0.00226297, 0.00342107,0.00021990,0.00052731,0.00040897,-0.00168295,0.00109168,0.0 0061045,0.27869996,-0.02051838,0.01713697,-0.00746953,0.00215946,-0.00 019154,0.00078996,0.02287863,-0.01841467,0.00922323,0.41269895,-0.7669 3797,0.15714903,0.00439260,-0.14149246,0.00254359,0.00012649,0.0001241 2,-0.00035822,0.00079802,-0.00147531,-0.00060048,-0.42396717,0.9223408 9,-0.00197550,-0.00104691,0.00295339,-0.00186165,-0.00022488,-0.000532 94,-0.01610203,0.01483433,0.01221978,-0.08125044,0.14731192,-0.0871646 0,0.00323877,0.00120565,0.01260887,0.00005852,0.00008791,0.00008629,0. 00130158,-0.00049658,0.00068395,0.09734131,-0.16266428,0.06090144,-0.2 7033291,-0.38462571,-0.08171919,-0.02342663,-0.03821107,-0.01625222,-0 .00447101,0.00069225,-0.00219286,-0.00194964,0.00290702,-0.00189391,0. 02090829,-0.00231429,0.00341859,-0.00168350,-0.00109204,0.00060983,0.0 0021970,-0.00052762,0.00040868,0.00115800,0.00091120,0.00062018,0.2789 5137,-0.41278401,-0.76647286,-0.15763206,-0.02286535,-0.01837857,-0.00 924124,-0.00215680,-0.00019067,-0.00078903,0.02052557,0.01712366,0.007 48032,-0.00444419,-0.14148738,-0.00265740,-0.00079893,-0.00147554,0.00 059870,-0.00012657,0.00012412,0.00035813,-0.00091509,-0.01034313,-0.00 029393,0.42408496,0.92184483,-0.08160199,-0.14779468,-0.08739230,-0.01 612324,-0.01485220,0.01220202,-0.00186325,0.00022573,-0.00053337,-0.00 195999,0.00105805,0.00295970,0.00323506,-0.00132021,0.01260597,0.00130 114,0.00049458,0.00068475,0.00005840,-0.00008790,0.00008650,0.00061960 ,0.00028639,-0.00037948,0.09770576,0.16327615,0.06114466,-0.00141056,0 .00121589,0.00256912,-0.06004063,-0.00305663,0.00160321,-0.00180036,0. 00133085,-0.00012004,-0.00012924,-0.00047280,-0.00008227,-0.00059546,0 .00060112,-0.00062543,-0.00079340,-0.00037199,0.00037758,0.00007366,-0 .00009871,-0.00004651,-0.00002359,0.00011442,0.00001534,-0.00020330,-0 .00038895,-0.00049143,0.55660530,0.00036417,-0.00068804,-0.00145544,0. 00328498,0.00585629,0.00188880,0.00110178,-0.00033003,-0.00042995,0.00 018013,0.00034487,0.00037792,0.00012755,-0.00047212,0.00023918,-0.0004 0685,0.00009151,0.00027782,0.00010341,0.00000498,-0.00003544,-0.000073 31,-0.00005384,-0.00009097,0.00021794,0.00046475,0.00035973,-0.0271405 7,0.54014954,0.00054218,-0.00066924,-0.00225810,0.01089393,0.00264962, 0.00702908,0.00037080,0.00016707,0.00075107,0.00043532,0.00113323,0.00 002281,0.00055828,-0.00119749,0.00062049,0.00086735,0.00017072,0.00017 835,-0.00009567,0.00001282,0.00003499,0.00004297,-0.00043013,0.0000645 1,0.00037087,0.00029276,0.00049222,0.00288319,-0.01533934,0.55452442,- 0.00012915,0.00047301,-0.00008205,-0.00180117,-0.00133039,-0.00012087, -0.06004147,0.00307590,0.00160451,-0.00141108,-0.00121756,0.00256866,- 0.00059571,-0.00060063,-0.00062594,0.00007366,0.00009873,-0.00004643,- 0.00079315,0.00037198,0.00037773,-0.00020327,0.00038952,-0.00049125,-0 .00002360,-0.00011444,0.00001529,-0.06809148,-0.00257400,0.00070156,0. 55662533,-0.00018031,0.00034590,-0.00037767,-0.00110167,-0.00032950,0. 00042919,-0.00327248,0.00585978,-0.00189012,-0.00036435,-0.00068910,0. 00145578,-0.00012793,-0.00047261,-0.00023978,-0.00010337,0.00000497,0. 00003544,0.00040647,0.00009158,-0.00027799,-0.00021802,0.00046518,-0.0 0035960,0.00007326,-0.00005421,0.00009088,0.00252295,-0.23624465,0.001 12264,0.02713336,0.54010992,0.00043484,-0.00113311,0.00002169,0.000369 92,-0.00016797,0.00075130,0.01089015,-0.00265386,0.00702585,0.00054211 ,0.00067021,-0.00225647,0.00055856,0.00119650,0.00062116,-0.00009575,- 0.00001281,0.00003501,0.00086760,-0.00017104,0.00017804,0.00037062,-0. 00029289,0.00049172,0.00004315,0.00043002,0.00006490,0.00070297,-0.001 24861,-0.07002131,0.00290573,0.01532713,0.55454290,-0.00140067,-0.0001 7003,-0.00011859,-0.00369889,-0.01880551,0.00668210,-0.14279068,-0.035 70217,0.06860782,-0.04471953,-0.00457400,0.01289062,-0.00135047,-0.000 36617,-0.00212861,-0.00015693,0.00031151,0.00018103,-0.00227863,-0.000 76457,0.01166487,0.00035883,-0.00092176,-0.00109435,0.00052593,0.00047 692,0.00027950,-0.00658023,0.02172286,-0.00574011,-0.16983595,0.040053 63,-0.05649645,0.50175172,0.00081316,-0.00375387,0.00060407,-0.0271436 8,-0.03077124,0.02059376,-0.04025414,-0.08187805,0.03218260,-0.0014663 8,0.00509938,-0.00584516,0.00099630,0.00194358,0.00147472,0.00004280,- 0.00191720,-0.00030323,0.00295860,0.00570745,-0.00258414,0.00108957,-0 .00125064,0.00126073,-0.00056937,0.00028592,-0.00035988,0.03245870,-0. 03163585,0.01588978,0.04652828,-0.08277770,0.02376793,-0.00140373,0.66 784519,-0.00114523,0.00197014,-0.00047426,0.00583686,0.01557741,-0.000 35518,0.06492355,0.02619536,-0.10872972,0.00340227,-0.00154616,0.00986 556,-0.00198022,-0.00329867,-0.00222071,0.00035752,-0.00026667,-0.0002 1182,0.02382303,0.00625449,-0.02752854,-0.00114877,0.00108724,-0.00146 223,-0.00008494,-0.00080804,-0.00007257,-0.00414208,0.01251771,0.00125 407,-0.05204225,0.01762537,-0.08789419,0.00413214,0.03100339,0.5542280 3,-0.00094772,0.00134412,-0.00000376,0.00095471,-0.00112000,0.00099003 ,-0.00448222,0.00598167,0.02969478,0.00035929,0.00100527,-0.00034984,- 0.00017043,-0.00132631,0.00063475,-0.00000927,0.00007557,0.00000142,-0 .00207814,-0.00123906,0.00158318,-0.00029247,0.00000802,0.00040992,-0. 00004396,-0.00064885,-0.00000390,0.00032682,0.00152309,-0.00195243,-0. 01425496,-0.00624637,-0.03573503,-0.06601511,-0.00705966,-0.01371854,0 .17769498,-0.00019306,-0.00044959,0.00063352,0.00043435,-0.00293155,0. 00087921,0.00253736,0.00840252,-0.00029515,0.00066547,-0.00064086,0.00 061549,-0.00024179,0.00041278,-0.00014983,-0.00014076,0.00010437,0.000 02830,-0.00111111,-0.00033388,0.00080131,-0.00000249,0.00046398,-0.000 30717,-0.00011388,0.00013091,-0.00001748,-0.00039714,-0.00327101,0.001 57065,-0.00364305,0.00914125,-0.00006322,-0.00485536,-0.10166554,-0.06 663124,-0.00430166,0.95617021,-0.00028721,0.00047596,-0.00012387,0.001 23937,0.00096828,-0.00314322,0.02197863,-0.00242227,-0.04800651,0.0010 4541,-0.00001830,0.00052485,0.00006738,-0.00049068,-0.00029389,-0.0000 2571,-0.00010441,0.00003168,0.00115622,0.00053347,-0.00078516,0.000075 29,-0.00022305,-0.00021289,0.00010018,-0.00006825,0.00004058,-0.001906 73,0.00099349,-0.00284904,-0.03065232,-0.00114355,-0.04041610,-0.01208 267,-0.08364174,-0.23569728,0.03766800,-0.07223537,0.65530746,0.000358 75,-0.00100529,-0.00035076,-0.00448461,-0.00599955,0.02969015,0.000954 91,0.00111808,0.00099062,-0.00094807,-0.00134397,-0.00000495,-0.000169 96,0.00132601,0.00063577,-0.00207739,0.00123842,0.00158386,-0.00000925 ,-0.00007554,0.00000136,-0.00004373,0.00064891,-0.00000341,-0.00029248 ,-0.00000810,0.00041002,-0.01425256,0.00628003,-0.03573084,0.00032650, -0.00152271,-0.00195400,0.00820819,-0.00386241,-0.00170599,-0.06306513 ,-0.00084158,-0.00107435,0.17769855,-0.00066657,-0.00063990,-0.0006162 4,-0.00254960,0.00840311,0.00032755,-0.00043646,-0.00293042,-0.0008793 9,0.00019345,-0.00044840,-0.00063376,0.00024192,0.00041180,0.00015015, 0.00111079,-0.00033362,-0.00080149,0.00014082,0.00010430,-0.00002825,0 .00011386,0.00013060,0.00001755,0.00000266,0.00046358,0.00030755,0.003 67306,0.00913730,0.00011099,0.00039748,-0.00326872,-0.00157027,-0.0037 8376,-0.05249267,-0.04425066,0.00066542,-0.62623009,0.01103844,0.00451 770,0.95605982,0.00104491,0.00001710,0.00052441,0.02197718,0.00245714, -0.04800440,0.00123877,-0.00096854,-0.00314463,-0.00028720,-0.00047612 ,-0.00012468,0.00006771,0.00049118,-0.00029343,0.00115689,-0.00053349, -0.00078616,-0.00002558,0.00010447,0.00003173,0.00010028,0.00006828,0. 00004064,0.00007536,0.00022354,-0.00021250,-0.03064991,0.00118972,-0.0 4041526,-0.00190670,-0.00099317,-0.00285092,-0.00163530,-0.04941057,-0 .01553339,-0.00107730,-0.01144528,-0.07535507,0.03769516,0.07244722,0. 65541230,-0.04471780,0.00457970,0.01289613,-0.14276690,0.03567061,0.06 862476,-0.00368476,0.01879216,0.00668958,-0.00140088,0.00016941,-0.000 11865,-0.00135064,0.00036875,-0.00212883,-0.00227903,0.00075840,0.0116 6618,-0.00015704,-0.00031219,0.00018089,0.00052596,-0.00047719,0.00027 925,0.00035875,0.00092211,-0.00109403,-0.16986418,-0.03998516,-0.05653 308,-0.00659687,-0.02172640,-0.00576110,-0.00412811,-0.00000013,-0.000 57496,0.00821051,0.00376604,-0.00161710,-0.06601147,0.00485329,-0.0120 5315,0.50175486,0.00147915,0.00509214,0.00583786,0.04022497,-0.0818585 2,-0.03218447,0.02713092,-0.03075863,-0.02061825,-0.00081306,-0.003751 74,-0.00060643,-0.00099381,0.00194243,-0.00147106,-0.00297352,0.005710 86,0.00260497,-0.00004360,-0.00191756,0.00030193,0.00056934,0.00028505 ,0.00036004,-0.00108922,-0.00124887,-0.00126027,-0.04646315,-0.0827201 9,-0.02374619,-0.03246356,-0.03159823,-0.01591220,-0.00000365,-0.01771 289,0.00017467,0.00384473,-0.05256405,0.04938355,0.00705892,-0.1017801 8,0.08374325,0.00145304,0.66788951,0.00340425,0.00154159,0.00987098,0. 06494559,-0.02619617,-0.10877379,0.00585195,-0.01560151,-0.00038178,-0 .00114642,-0.00197221,-0.00047613,-0.00197990,0.00330233,-0.00221942,0 .02381883,-0.00623732,-0.02753184,0.00035758,0.00026531,-0.00021139,-0 .00008428,0.00080834,-0.00007171,-0.00114989,-0.00108675,-0.00146397,- 0.05208121,-0.01760502,-0.08792362,-0.00417036,-0.01254097,0.00123284, -0.00057496,-0.00018612,-0.00192018,-0.00168937,0.04422359,-0.01546409 ,-0.01369292,0.06673328,-0.23558364,0.00412187,-0.03092016,0.55417904, -0.00010004,-0.00009300,-0.00023126,-0.00111591,0.00039484,-0.00067961 ,-0.00002712,0.00009092,0.00011353,-0.00003985,0.00010929,-0.00006003, 0.00014530,-0.00009691,0.00007690,-0.00092878,-0.00011078,0.00036411,- 0.00003304,0.00000812,0.00001653,0.00007384,-0.00008853,0.00003875,0.0 0011692,0.00009707,0.00008354,-0.03976888,0.00584453,-0.01383656,0.004 29342,0.00120836,-0.00112299,-0.00032353,-0.00013967,-0.00033316,-0.00 000786,0.00022648,0.00000302,-0.00253260,-0.00128926,-0.00096888,-0.00 972111,0.00334450,-0.02873249,0.04974341,0.00012994,0.00004738,-0.0000 0412,0.00054102,0.00009334,0.00008721,-0.00007708,0.00000539,-0.000005 38,0.00000599,-0.00011447,-0.00003342,-0.00004956,0.00006148,-0.000004 91,0.00011530,0.00004532,0.00000768,0.00000176,-0.00000163,0.00002291, -0.00002818,0.00006526,-0.00000705,-0.00006615,-0.00007298,-0.00000920 ,0.00610285,-0.06707680,0.07841832,0.00163167,-0.02472548,0.02778764,- 0.00038589,-0.00199396,-0.00008138,-0.00008248,0.00007121,-0.00018691, -0.00121502,-0.00029643,-0.00035504,-0.00196064,0.00512909,-0.00663092 ,-0.00590031,0.08643128,-0.00005002,-0.00003845,-0.00011140,-0.0002346 1,0.00016017,0.00023514,0.00002554,0.00002305,0.00003657,-0.00002345,0 .00007767,-0.00002794,0.00011010,-0.00008740,0.00006043,-0.00025416,0. 00003886,-0.00001051,-0.00001725,-0.00000916,0.00004931,0.00004315,-0. 00005232,0.00001775,0.00008539,0.00004575,0.00003793,-0.01543196,0.079 32657,-0.25288201,-0.00047859,0.01032581,-0.00302379,0.00007745,-0.000 30945,-0.00010713,-0.00004414,-0.00001843,-0.00001525,-0.00138377,-0.0 0056257,-0.00039443,-0.01353889,0.00159672,-0.02021093,0.02310610,-0.0 9373383,0.30052283,-0.00016767,0.00029918,-0.00007013,0.00010994,0.000 15437,-0.00005362,-0.00250242,0.00108854,-0.00132988,-0.00013168,-0.00 015547,0.00062547,-0.00012558,-0.00033446,-0.00014581,0.00001237,0.000 00786,-0.00000710,0.00007595,0.00000996,-0.00013370,-0.00008310,0.0000 7075,-0.00012744,0.00002087,-0.00009290,0.00000179,-0.00092828,-0.0091 2902,0.00372420,-0.18749254,-0.06605007,0.09949710,-0.03644811,-0.0030 0181,0.00715558,-0.00047699,-0.00007125,-0.00026811,0.00001673,-0.0001 2955,0.00014876,-0.00011038,0.00023907,-0.00005561,-0.00009561,0.00005 433,-0.00018586,0.22845632,0.00007372,-0.00026149,0.00001401,0.0000672 9,-0.00004485,-0.00003466,0.00137850,-0.00021300,0.00052891,-0.0000874 1,0.00009785,-0.00039886,0.00009502,0.00024747,0.00009711,0.00002295,- 0.00001395,-0.00000351,-0.00002150,-0.00000013,0.00007241,0.00009388,- 0.00008454,0.00009207,0.00001518,0.00010917,0.00000868,-0.02295985,-0. 02496415,0.01573493,-0.06532409,-0.06638082,0.04321513,0.00594665,0.00 509502,-0.00238789,-0.00036698,-0.00005690,-0.00038552,0.00011115,0.00 009146,0.00003976,0.00027570,-0.00196892,0.00030415,0.00009989,-0.0020 0253,-0.00015431,0.07711555,0.08613849,-0.00004224,0.00022942,-0.00000 684,0.00004142,0.00006966,-0.00005084,-0.00154880,0.00055743,-0.000539 57,0.00006399,-0.00011305,0.00051933,-0.00008056,-0.00022739,-0.000121 32,-0.00000211,-0.00001685,-0.00001416,0.00000385,0.00001704,-0.000066 43,-0.00007627,0.00007017,-0.00010244,-0.00002042,-0.00008987,-0.00001 291,0.00303808,0.00546223,0.00242373,0.10115227,0.04401914,-0.10706278 ,-0.00742486,-0.00167695,0.00717236,-0.00041327,-0.00005428,-0.0000709 1,-0.00002298,-0.00005545,-0.00000982,-0.00016402,-0.00012974,-0.00011 341,-0.00005858,-0.00021122,0.00005604,-0.11694054,-0.05271253,0.12186 618,0.00048647,-0.00057516,0.00020276,-0.00196295,-0.00068680,0.001728 00,-0.00539922,-0.02398100,0.00711439,-0.00013976,-0.00189875,0.000104 77,0.00005165,0.00066008,0.00008649,-0.00003433,-0.00030872,-0.0000694 8,0.00006766,-0.00010769,0.00006213,0.00047741,0.00081720,-0.00015696, -0.00018516,0.00001416,-0.00010122,-0.00262894,0.00077152,-0.00148702, -0.00593094,0.02583211,-0.00551927,-0.03796566,0.00284874,-0.00035773, 0.00382601,-0.00253880,-0.00084616,0.00048354,-0.00010513,-0.00039023, -0.00012051,-0.00002521,0.00004677,0.00001323,0.00037626,0.00006161,-0 .00033534,0.00046340,0.00007690,0.04929579,-0.00013522,-0.00017671,-0. 00001651,-0.00051651,0.00005820,0.00049958,-0.01023272,-0.01736539,0.0 0820136,-0.00083400,0.00044147,-0.00033465,0.00021528,0.00005058,0.000 12874,0.00000792,-0.00008885,0.00001176,-0.00008822,-0.00002352,0.0003 5624,0.00017877,-0.00055475,0.00015448,0.00006713,0.00007356,0.0000094 4,0.00080933,0.00004451,0.00036273,0.01109258,-0.01707457,0.00595861,0 .00182458,-0.28518401,0.00785122,-0.00073749,-0.02047808,-0.01200174,- 0.00005297,-0.00012872,-0.00104248,-0.00000453,0.00012256,0.00009470,- 0.00001366,-0.00008096,0.00000179,0.00032450,-0.00003983,-0.00010585,- 0.00196159,0.34043151,-0.00017976,0.00016150,-0.00010286,0.00153503,0. 00052654,-0.00096364,0.00690531,0.01769137,-0.00192610,-0.00010712,0.0 0017078,0.00016166,-0.00010414,-0.00008933,-0.00001597,-0.00000851,0.0 0020912,0.00006168,0.00020237,0.00045355,-0.00031598,-0.00004677,-0.00 004853,-0.00019913,0.00012686,0.00008663,0.00007604,-0.00144220,0.0003 4820,-0.00041128,-0.00505497,0.01314602,0.00072150,-0.00036938,0.00903 647,-0.03843448,-0.00086242,-0.02953236,-0.00628983,-0.00028773,-0.001 27052,-0.00355366,0.00005591,-0.00010588,-0.00007333,0.00002831,0.0001 4166,0.00003546,0.00009603,-0.00008993,0.00010883,-0.00036100,-0.01017 267,0.05162748,0.00023006,-0.00055887,0.00020920,-0.00036603,0.0005721 2,-0.00078090,-0.00064965,-0.00070026,-0.00033065,-0.00009575,-0.00042 242,0.00042961,-0.00014197,0.00044914,-0.00019705,0.00016535,-0.000101 14,-0.00010997,0.00015455,0.00009769,-0.00007657,-0.00009909,0.0001990 3,-0.00019699,-0.00001570,0.00022152,-0.00002758,-0.00024241,-0.000530 53,0.00080716,-0.00055549,0.00064461,0.00031444,0.00815581,0.00059455, -0.00299013,-0.04318761,0.00987811,-0.01312789,0.00569220,0.00057058,- 0.00022734,0.00864435,-0.00010582,-0.00066543,0.00017766,0.00007969,0. 00009303,-0.00003890,-0.00002489,-0.00002895,0.00013499,-0.00002685,-0 .00003118,0.02421630,-0.00012388,-0.00006253,0.00003762,0.00005859,-0. 00002695,-0.00014069,-0.00008990,-0.00052161,-0.00104727,-0.00040317,0 .00055073,-0.00012095,0.00007115,-0.00012157,-0.00001590,0.00001846,-0 .00002607,-0.00000777,0.00019739,0.00009608,-0.00010014,0.00017006,-0. 00037037,0.00017082,0.00005209,0.00004784,-0.00000474,-0.00002164,-0.0 0000463,-0.00015804,0.00000831,-0.00053173,-0.00089322,-0.00042504,0.0 0688317,-0.00758115,0.00954538,-0.13685629,0.13510233,0.00201227,-0.02 910846,0.02691251,-0.00012518,-0.00310563,-0.00033827,-0.00002021,-0.0 0001869,-0.00001579,0.00004298,0.00002766,-0.00000277,-0.00002371,0.00 026570,-0.00051714,-0.01080466,0.16312052,0.00040581,-0.00014468,0.000 00142,-0.00006811,-0.00020757,0.00026305,-0.00040307,-0.00073949,-0.00 124098,-0.00005439,-0.00035955,-0.00011672,-0.00004384,0.00032202,-0.0 0001045,-0.00006634,0.00003046,0.00001565,0.00023355,0.00009004,-0.000 15697,-0.00005818,0.00016810,-0.00003251,-0.00011258,0.00001239,-0.000 01043,-0.00004772,-0.00015780,0.00009937,0.00023795,-0.00090020,-0.001 25592,-0.00275763,0.00936238,-0.03145980,-0.01297379,0.13734368,-0.223 79760,-0.00046155,0.00721553,0.00059618,-0.00044629,-0.00048320,-0.000 02379,0.00005370,0.00002658,0.00002699,0.00005817,-0.00001348,0.000041 22,-0.00002358,-0.00018191,-0.00031822,0.01668455,-0.15170768,0.256818 37,-0.00009549,0.00042229,0.00042997,-0.00064942,0.00070054,-0.0003298 1,-0.00036622,-0.00057144,-0.00078128,0.00023027,0.00055863,0.00020960 ,-0.00014213,-0.00044898,-0.00019738,0.00015446,-0.00009765,-0.0000766 2,0.00016537,0.00010116,-0.00010989,-0.00001578,-0.00022148,-0.0000277 4,-0.00009920,-0.00019896,-0.00019720,-0.00055568,-0.00064484,0.000314 24,-0.00024225,0.00053001,0.00080760,0.00864444,0.00010262,-0.00066521 ,0.00569141,-0.00058134,-0.00023624,-0.04319375,-0.00989774,-0.0131775 7,0.00815571,-0.00059272,-0.00298828,0.00011984,0.00006705,0.00006645, -0.00003570,-0.00001396,-0.00003487,-0.00013368,-0.00001929,0.00004552 ,-0.00212968,-0.00000178,0.00017509,0.02422314,0.00040341,0.00055012,0 .00012131,0.00009024,-0.00052318,0.00104791,-0.00005844,-0.00002701,0. 00014072,0.00012349,-0.00006282,-0.00003773,-0.00007111,-0.00012119,0. 00001588,-0.00019758,0.00009616,0.00010036,-0.00001847,-0.00002608,0.0 0000777,-0.00005199,0.00004793,0.00000479,-0.00017010,-0.00037001,-0.0 0017101,-0.00000848,-0.00053285,0.00089366,0.00002175,-0.00000504,0.00 015771,0.00012182,-0.00310631,0.00033619,-0.00202283,-0.02908240,-0.02 693440,-0.00956514,-0.13664851,-0.13503360,0.00042669,0.00688451,0.007 61045,0.00021348,0.00009456,0.00007942,-0.00001405,-0.00001165,-0.0000 1719,-0.00006173,-0.00018048,-0.00062929,0.00000227,-0.00013900,0.0001 3812,0.01083583,0.16288918,-0.00005398,0.00036005,-0.00011637,-0.00040 277,0.00074014,-0.00123966,-0.00006809,0.00020738,0.00026331,0.0004059 5,0.00014451,0.00000150,-0.00004399,-0.00032209,-0.00001067,0.00023337 ,-0.00008993,-0.00015696,-0.00006636,-0.00003047,0.00001564,-0.0001126 2,-0.00001231,-0.00001044,-0.00005835,-0.00016833,-0.00003276,0.000238 21,0.00090066,-0.00125459,-0.00004766,0.00015774,0.00009960,-0.0004460 6,0.00048106,-0.00002318,-0.00046532,-0.00723735,0.00057091,-0.0130239 4,-0.13727502,-0.22399919,-0.00276028,-0.00933314,-0.03146093,-0.00029 517,-0.00011835,-0.00010683,-0.00005561,-0.00002138,-0.00001455,0.0000 1900,-0.00004666,0.00014949,0.00017505,-0.00013867,0.00053256,0.016740 21,0.15163286,0.25704267,-0.00013895,0.00189890,0.00010627,-0.00538855 ,0.02397196,0.00712958,-0.00196256,0.00068615,0.00172836,0.00048669,0. 00057481,0.00020318,0.00005138,-0.00066016,0.00008597,0.00006771,0.000 10763,0.00006211,-0.00003424,0.00030877,-0.00006926,-0.00018519,-0.000 01402,-0.00010123,0.00047713,-0.00081741,-0.00015762,-0.00594252,-0.02 583160,-0.00554015,-0.00262947,-0.00076960,-0.00148765,-0.00012050,0.0 0002525,0.00004677,0.00048359,0.00010523,-0.00038985,0.00382694,0.0025 3196,-0.00084056,-0.03796711,-0.00292553,-0.00036237,-0.00002621,-0.00 017614,-0.00015489,0.00007675,-0.00032111,-0.00002464,-0.00005108,0.00 000660,-0.00001105,-0.00013365,0.00006171,0.00001906,0.00013500,0.0000 2376,-0.00002350,0.04929718,0.00083427,0.00044051,0.00033482,0.0102239 5,-0.01735702,-0.00821504,0.00051600,0.00005859,-0.00049937,0.00013516 ,-0.00017682,0.00001639,-0.00021520,0.00005088,-0.00012872,0.00008805, -0.00002300,-0.00035606,-0.00000793,-0.00008878,-0.00001185,-0.0000671 5,0.00007365,-0.00000941,-0.00017905,-0.00055438,-0.00015470,-0.011092 39,-0.01704900,-0.00596991,-0.00080745,0.00004552,-0.00036191,0.000004 56,0.00012254,-0.00009457,0.00005299,-0.00013047,0.00104512,0.00073056 ,-0.02050955,0.01199138,-0.00190138,-0.28516981,-0.00803264,-0.0000815 9,-0.00002325,-0.00026479,-0.00001484,-0.00007637,0.00000219,-0.000006 58,-0.00001181,-0.00000891,0.00001924,-0.00018100,0.00004641,0.0000269 2,0.00026517,0.00018233,0.00205260,0.34041492,-0.00010655,-0.00017055, 0.00016180,0.00690739,-0.01770502,-0.00194525,0.00153525,-0.00052627,- 0.00096442,-0.00017972,-0.00016150,-0.00010296,-0.00010427,0.00008942, -0.00001601,0.00020231,-0.00045342,-0.00031660,-0.00000858,-0.00020924 ,0.00006151,0.00012678,-0.00008667,0.00007597,-0.00004689,0.00004829,- 0.00019922,-0.00506718,-0.01315735,0.00070749,-0.00144290,-0.00034742, -0.00041177,0.00005594,0.00010601,-0.00007332,-0.00028730,0.00127313,- 0.00355196,-0.00085270,0.02952203,-0.00625910,-0.00037363,-0.00921798, -0.03844714,-0.00014671,-0.00031834,-0.00027870,0.00001745,-0.00017422 ,-0.00001244,-0.00001105,0.00000894,-0.00004703,0.00004574,0.00062903, 0.00014999,-0.00003100,0.00051756,-0.00031767,-0.00035641,0.01038551,0 .05164255,-0.00003989,-0.00010927,-0.00006010,-0.00002713,-0.00009099, 0.00011347,-0.00111646,-0.00039401,-0.00068004,-0.00010005,0.00009322, -0.00023120,0.00014535,0.00009683,0.00007698,-0.00003304,-0.00000812,0 .00001651,-0.00092885,0.00011083,0.00036420,0.00011691,-0.00009719,0.0 0008347,0.00007388,0.00008850,0.00003882,0.00429259,-0.00121592,-0.001 13215,-0.03977190,-0.00584032,-0.01385917,-0.00972071,-0.00331817,-0.0 2873280,-0.00253179,0.00129065,-0.00096783,-0.00000790,-0.00022645,0.0 0000290,-0.00032336,0.00013942,-0.00033300,0.00044075,0.00012319,-0.00 001967,-0.00040392,0.00366468,0.02260554,-0.00002614,0.00008170,-0.000 14654,0.00011975,-0.00021327,-0.00029529,0.00017764,0.00002011,0.00005 371,0.00001312,0.00001361,0.00002828,0.04974658,-0.00000600,-0.0001143 9,0.00003337,0.00007707,0.00000541,0.00000533,-0.00054051,0.00009385,- 0.00008713,-0.00012986,0.00004736,0.00000432,0.00004945,0.00006136,0.0 0000489,-0.00000173,-0.00000161,-0.00002295,-0.00011479,0.00004536,-0. 00000775,0.00006603,-0.00007294,0.00000909,0.00002815,0.00006518,0.000 00708,-0.00163930,-0.02469583,-0.02780377,-0.00609738,-0.06695369,-0.0 7827242,0.00197520,0.00512571,0.00665877,0.00121673,-0.00029788,0.0003 5541,0.00008253,0.00007110,0.00018697,0.00038532,-0.00199426,0.0000800 6,-0.00012362,-0.00130540,-0.00027603,-0.00071690,0.00566638,0.0050824 6,0.00017624,-0.00002377,0.00031857,-0.00006711,0.00009462,0.00011859, -0.00007981,-0.00001867,-0.00002663,-0.00037632,-0.00008073,-0.0001417 4,0.00589134,0.08628568,-0.00002347,-0.00007773,-0.00002797,0.00002559 ,-0.00002308,0.00003656,-0.00023518,-0.00016023,0.00023494,-0.00005010 ,0.00003858,-0.00011137,0.00011017,0.00008738,0.00006050,-0.00001725,0 .00000912,0.00004930,-0.00025428,-0.00003874,-0.00001054,0.00008543,-0 .00004586,0.00003791,0.00004319,0.00005235,0.00001779,-0.00048274,-0.0 1034216,-0.00305271,-0.01545490,-0.07918019,-0.25300002,-0.01353778,-0 .00157353,-0.02020813,-0.00138273,0.00056310,-0.00039377,-0.00004406,0 .00001852,-0.00001509,0.00007781,0.00030799,-0.00010685,-0.00001968,0. 00027455,0.00065893,0.00814740,-0.00382611,-0.02456700,-0.00015466,0.0 0026502,-0.00027827,0.00006638,-0.00007930,-0.00010681,0.00009298,0.00 001573,0.00002698,0.00006132,-0.00000190,0.00003535,0.02313250,0.09356 378,0.30066371,-0.00013160,0.00015509,0.00062573,-0.00250324,-0.001086 87,-0.00133084,0.00010987,-0.00015438,-0.00005373,-0.00016779,-0.00029 916,-0.00007035,-0.00012551,0.00033469,-0.00014561,0.00007596,-0.00000 989,-0.00013374,0.00001236,-0.00000786,-0.00000710,0.00002090,0.000092 93,0.00000186,-0.00008315,-0.00007066,-0.00012753,-0.18744662,0.066009 85,0.09953579,-0.00091844,0.00911876,0.00372644,-0.00011054,-0.0002395 9,-0.00005588,0.00001674,0.00012945,0.00014884,-0.00047704,0.00007165, -0.00026807,-0.03644934,0.00300892,0.00715948,-0.00040404,0.00071245,0 .00814850,0.00060728,-0.00030379,-0.00009887,0.00007685,0.00001478,0.0 0001752,-0.00003570,0.00001410,-0.00005559,-0.00003891,-0.00004301,0.0 0005815,-0.00033559,-0.00032449,0.00009582,-0.00009565,-0.00005478,-0. 00018587,0.22840318,0.00008744,0.00009740,0.00039836,-0.00137664,-0.00 021143,-0.00052824,-0.00006736,-0.00004475,0.00003468,-0.00007371,-0.0 0026120,-0.00001417,-0.00009484,0.00024730,-0.00009680,0.00002148,-0.0 0000006,-0.00007232,-0.00002296,-0.00001396,0.00000351,-0.00001514,0.0 0010909,-0.00000859,-0.00009382,-0.00008437,-0.00009202,0.06528252,-0. 06635447,-0.04321581,0.02294989,-0.02495775,-0.01575736,-0.00027614,-0 .00196848,-0.00030553,-0.00011111,0.00009144,-0.00003973,0.00036748,-0 .00005733,0.00038563,-0.00592838,0.00509290,0.00238428,-0.00367988,0.0 0566821,0.00384663,0.00030323,-0.00135441,-0.00009665,0.00032106,-0.00 007659,0.00017416,0.00001400,-0.00001169,0.00002140,0.00002494,0.00002 765,0.00001345,-0.00046336,-0.00003974,0.00008980,-0.00010042,-0.00200 288,0.00015281,-0.07706822,0.08610511,0.00006409,0.00011272,0.00051971 ,-0.00154997,-0.00055669,-0.00054034,0.00004135,-0.00006967,-0.0000508 7,-0.00004236,-0.00022959,-0.00000701,-0.00008056,0.00022769,-0.000121 23,0.00000386,-0.00001700,-0.00006649,-0.00000212,0.00001685,-0.000014 15,-0.00002041,0.00008996,-0.00001285,-0.00007636,-0.00007014,-0.00010 256,0.10119000,-0.04402029,-0.10713391,0.00305382,-0.00548415,0.002407 48,-0.00016416,0.00012839,-0.00011354,-0.00002305,0.00005552,-0.000009 82,-0.00041309,0.00005447,-0.00007064,-0.00742783,0.00167749,0.0071754 7,0.02260065,-0.00506640,-0.02456868,-0.00009860,0.00009515,0.00057756 ,-0.00002440,-0.00000223,-0.00001231,-0.00003486,0.00001720,-0.0000145 2,-0.00002893,0.00000277,0.00004123,0.00007659,0.00010572,0.00010895,- 0.00005859,0.00020968,0.00005633,-0.11698501,0.05272259,0.12195202||0. 00000302,0.00000502,0.00000334,0.00000386,-0.00001136,0.00001293,0.000 00416,0.00001147,0.00001227,0.00000147,-0.00000644,0.00000639,-0.00003 624,0.00000047,-0.00001179,-0.00000390,0.00000181,0.00002136,-0.000003 40,-0.00000141,0.00002105,-0.00001009,0.00001562,-0.00001013,-0.000010 57,-0.00001509,-0.00000884,-0.00000282,0.00000054,-0.00000944,-0.00000 274,-0.00000042,-0.00000810,0.00001974,0.00000210,0.00003089,0.0000113 5,-0.00000377,-0.00002815,0.00001153,0.00000309,-0.00002792,0.00001944 ,-0.00000177,0.00002967,-0.00000636,-0.00000279,-0.00000642,-0.0000051 4,0.00000511,-0.00000387,0.00001257,0.00000695,0.00000058,-0.00000366, -0.00000040,-0.00000683,-0.00000367,0.00000031,-0.00000664,0.00001258, -0.00000683,0.00000014,-0.00000614,0.00000261,-0.00000717,-0.00000498, -0.00000481,-0.00000333|||@ EDUCATION IS NOT TRAINING BUT RATHER THE PROCESS THAT EQUIPS YOU TO ENTERTAIN YOURSELF, A FRIEND, OR AN IDEA. -- WALLACE STERLING Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 07 16:03:12 2012.