Entering Link 1 = C:\G09W\l1.exe PID= 932. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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. 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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 B.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: IA32W-G09RevB.01 12-Aug-2010 02-Dec-2013 ****************************************** %chk=C:\Users\Keir\Dropbox\Physical Computational\Diels Alder\maleicexofreezets3 .chk ------------------------------------------------- # opt=(calcfc,ts) freq hf/3-21g geom=connectivity ------------------------------------------------- 1/5=1,10=4,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Maleic exo freeze 3 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.35962 0.66629 -1.16162 C -1.46988 1.30254 0.00481 C -1.26768 -1.40635 0.2097 C 0.42 -0.70825 -1.12685 H 0.03204 1.26825 -1.97447 H 0.11251 -1.37642 -1.89447 C -2.33605 0.51592 -0.70922 H -2.91967 0.94059 -1.50337 C -2.24048 -0.87131 -0.59426 H -2.75967 -1.49658 -1.29514 H -1.05675 -2.45868 0.1726 H -1.41197 2.35637 -0.19334 C -0.85934 -0.69113 1.4878 H 0.13929 -0.95527 1.794 H -1.51965 -1.06067 2.2648 C -1.03624 0.85389 1.38932 H -0.15392 1.37984 1.71969 H -1.8379 1.14702 2.05883 C 1.37053 1.19057 -0.21478 O 1.68274 2.30695 0.06095 O 1.97633 0.08082 0.37839 C 1.50441 -1.0994 -0.19985 O 1.92922 -2.17041 0.10323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2611 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3763 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0632 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.481 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.3707 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0739 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.5186 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.2632 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.3707 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.0739 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.5205 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0631 calculate D2E/DX2 analytically ! ! R13 R(4,22) 1.4793 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0731 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.3953 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0732 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0774 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0846 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5582 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.079 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0848 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.1916 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.3966 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.3964 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.1914 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 107.6682 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 89.1859 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 97.058 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 126.7468 calculate D2E/DX2 analytically ! ! A5 A(4,1,19) 107.9062 calculate D2E/DX2 analytically ! ! A6 A(5,1,19) 119.9119 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 94.6506 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 97.8932 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 98.9829 calculate D2E/DX2 analytically ! ! A10 A(7,2,12) 120.0743 calculate D2E/DX2 analytically ! ! A11 A(7,2,16) 119.0661 calculate D2E/DX2 analytically ! ! A12 A(12,2,16) 116.2797 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 93.5802 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 97.7812 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 98.6879 calculate D2E/DX2 analytically ! ! A16 A(9,3,11) 120.1078 calculate D2E/DX2 analytically ! ! A17 A(9,3,13) 119.9999 calculate D2E/DX2 analytically ! ! A18 A(11,3,13) 115.9275 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 106.8739 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 126.6383 calculate D2E/DX2 analytically ! ! A21 A(1,4,22) 108.1841 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 90.966 calculate D2E/DX2 analytically ! ! A23 A(3,4,22) 95.4521 calculate D2E/DX2 analytically ! ! A24 A(6,4,22) 119.8882 calculate D2E/DX2 analytically ! ! A25 A(2,7,8) 120.1362 calculate D2E/DX2 analytically ! ! A26 A(2,7,9) 118.9709 calculate D2E/DX2 analytically ! ! A27 A(8,7,9) 119.4509 calculate D2E/DX2 analytically ! ! A28 A(3,9,7) 119.0139 calculate D2E/DX2 analytically ! ! A29 A(3,9,10) 119.9301 calculate D2E/DX2 analytically ! ! A30 A(7,9,10) 119.4935 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 111.8697 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 106.1661 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.5069 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.0911 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.4866 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 108.3006 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.5176 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 111.6314 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 105.7724 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 111.785 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 108.2288 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.475 calculate D2E/DX2 analytically ! ! A43 A(1,19,20) 131.1832 calculate D2E/DX2 analytically ! ! A44 A(1,19,21) 106.6387 calculate D2E/DX2 analytically ! ! A45 A(20,19,21) 122.178 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 110.434 calculate D2E/DX2 analytically ! ! A47 A(4,22,21) 106.484 calculate D2E/DX2 analytically ! ! A48 A(4,22,23) 131.1859 calculate D2E/DX2 analytically ! ! A49 A(21,22,23) 122.2726 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -54.1008 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -175.3569 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 66.3192 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 74.4666 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -46.7896 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -165.1134 calculate D2E/DX2 analytically ! ! D7 D(19,1,2,7) -165.4826 calculate D2E/DX2 analytically ! ! D8 D(19,1,2,12) 73.2612 calculate D2E/DX2 analytically ! ! D9 D(19,1,2,16) -45.0626 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -4.2233 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) 100.1087 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,22) -106.0026 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -106.8865 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) -2.5546 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,22) 151.3341 calculate D2E/DX2 analytically ! ! D16 D(19,1,4,3) 99.5713 calculate D2E/DX2 analytically ! ! D17 D(19,1,4,6) -156.0968 calculate D2E/DX2 analytically ! ! D18 D(19,1,4,22) -2.208 calculate D2E/DX2 analytically ! ! D19 D(2,1,19,20) -70.2886 calculate D2E/DX2 analytically ! ! D20 D(2,1,19,21) 109.6849 calculate D2E/DX2 analytically ! ! D21 D(4,1,19,20) 178.5255 calculate D2E/DX2 analytically ! ! D22 D(4,1,19,21) -1.5009 calculate D2E/DX2 analytically ! ! D23 D(5,1,19,20) 22.8478 calculate D2E/DX2 analytically ! ! D24 D(5,1,19,21) -157.1787 calculate D2E/DX2 analytically ! ! D25 D(1,2,7,8) -98.6027 calculate D2E/DX2 analytically ! ! D26 D(1,2,7,9) 67.6231 calculate D2E/DX2 analytically ! ! D27 D(12,2,7,8) 3.3041 calculate D2E/DX2 analytically ! ! D28 D(12,2,7,9) 169.53 calculate D2E/DX2 analytically ! ! D29 D(16,2,7,8) 158.4273 calculate D2E/DX2 analytically ! ! D30 D(16,2,7,9) -35.3469 calculate D2E/DX2 analytically ! ! D31 D(1,2,16,13) -64.1343 calculate D2E/DX2 analytically ! ! D32 D(1,2,16,17) 62.4921 calculate D2E/DX2 analytically ! ! D33 D(1,2,16,18) 177.8979 calculate D2E/DX2 analytically ! ! D34 D(7,2,16,13) 36.3389 calculate D2E/DX2 analytically ! ! D35 D(7,2,16,17) 162.9653 calculate D2E/DX2 analytically ! ! D36 D(7,2,16,18) -81.6288 calculate D2E/DX2 analytically ! ! D37 D(12,2,16,13) -167.6149 calculate D2E/DX2 analytically ! ! D38 D(12,2,16,17) -40.9885 calculate D2E/DX2 analytically ! ! D39 D(12,2,16,18) 74.4174 calculate D2E/DX2 analytically ! ! D40 D(9,3,4,1) 61.6238 calculate D2E/DX2 analytically ! ! D41 D(9,3,4,6) -67.3388 calculate D2E/DX2 analytically ! ! D42 D(9,3,4,22) 172.5119 calculate D2E/DX2 analytically ! ! D43 D(11,3,4,1) -177.3232 calculate D2E/DX2 analytically ! ! D44 D(11,3,4,6) 53.7141 calculate D2E/DX2 analytically ! ! D45 D(11,3,4,22) -66.4351 calculate D2E/DX2 analytically ! ! D46 D(13,3,4,1) -59.4641 calculate D2E/DX2 analytically ! ! D47 D(13,3,4,6) 171.5733 calculate D2E/DX2 analytically ! ! D48 D(13,3,4,22) 51.424 calculate D2E/DX2 analytically ! ! D49 D(4,3,9,7) -67.4608 calculate D2E/DX2 analytically ! ! D50 D(4,3,9,10) 98.2184 calculate D2E/DX2 analytically ! ! D51 D(11,3,9,7) -168.5941 calculate D2E/DX2 analytically ! ! D52 D(11,3,9,10) -2.9149 calculate D2E/DX2 analytically ! ! D53 D(13,3,9,7) 34.7134 calculate D2E/DX2 analytically ! ! D54 D(13,3,9,10) -159.6075 calculate D2E/DX2 analytically ! ! D55 D(4,3,13,14) -56.6755 calculate D2E/DX2 analytically ! ! D56 D(4,3,13,15) -171.9725 calculate D2E/DX2 analytically ! ! D57 D(4,3,13,16) 69.7334 calculate D2E/DX2 analytically ! ! D58 D(9,3,13,14) -155.95 calculate D2E/DX2 analytically ! ! D59 D(9,3,13,15) 88.753 calculate D2E/DX2 analytically ! ! D60 D(9,3,13,16) -29.5412 calculate D2E/DX2 analytically ! ! D61 D(11,3,13,14) 46.4202 calculate D2E/DX2 analytically ! ! D62 D(11,3,13,15) -68.8767 calculate D2E/DX2 analytically ! ! D63 D(11,3,13,16) 172.8291 calculate D2E/DX2 analytically ! ! D64 D(1,4,22,21) 5.134 calculate D2E/DX2 analytically ! ! D65 D(1,4,22,23) -177.6423 calculate D2E/DX2 analytically ! ! D66 D(3,4,22,21) -104.6371 calculate D2E/DX2 analytically ! ! D67 D(3,4,22,23) 72.5866 calculate D2E/DX2 analytically ! ! D68 D(6,4,22,21) 161.0966 calculate D2E/DX2 analytically ! ! D69 D(6,4,22,23) -21.6797 calculate D2E/DX2 analytically ! ! D70 D(2,7,9,3) -1.1963 calculate D2E/DX2 analytically ! ! D71 D(2,7,9,10) -166.9389 calculate D2E/DX2 analytically ! ! D72 D(8,7,9,3) 165.1254 calculate D2E/DX2 analytically ! ! D73 D(8,7,9,10) -0.6172 calculate D2E/DX2 analytically ! ! D74 D(3,13,16,2) -4.5805 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,17) -131.1245 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,18) 111.9281 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,2) 122.0341 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) -4.5099 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) -121.4573 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,2) -121.6114 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) 111.8446 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) -5.1028 calculate D2E/DX2 analytically ! ! D83 D(1,19,21,22) 4.877 calculate D2E/DX2 analytically ! ! D84 D(20,19,21,22) -175.1466 calculate D2E/DX2 analytically ! ! D85 D(19,21,22,4) -6.1838 calculate D2E/DX2 analytically ! ! D86 D(19,21,22,23) 176.2872 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.359618 0.666286 -1.161615 2 6 0 -1.469878 1.302540 0.004813 3 6 0 -1.267683 -1.406355 0.209698 4 6 0 0.420002 -0.708250 -1.126851 5 1 0 0.032043 1.268245 -1.974473 6 1 0 0.112515 -1.376418 -1.894468 7 6 0 -2.336047 0.515921 -0.709225 8 1 0 -2.919674 0.940593 -1.503366 9 6 0 -2.240479 -0.871306 -0.594259 10 1 0 -2.759670 -1.496582 -1.295138 11 1 0 -1.056745 -2.458678 0.172603 12 1 0 -1.411974 2.356368 -0.193337 13 6 0 -0.859339 -0.691125 1.487801 14 1 0 0.139290 -0.955275 1.794001 15 1 0 -1.519647 -1.060670 2.264795 16 6 0 -1.036240 0.853890 1.389319 17 1 0 -0.153921 1.379843 1.719692 18 1 0 -1.837899 1.147023 2.058827 19 6 0 1.370527 1.190571 -0.214777 20 8 0 1.682738 2.306953 0.060950 21 8 0 1.976331 0.080825 0.378391 22 6 0 1.504413 -1.099399 -0.199848 23 8 0 1.929221 -2.170415 0.103226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.261068 0.000000 3 C 2.970597 2.724146 0.000000 4 C 1.376301 2.982547 2.263182 0.000000 5 H 1.063202 2.484858 3.689631 2.185294 0.000000 6 H 2.184210 3.645279 2.516616 1.063125 2.647097 7 C 2.737494 1.370718 2.383478 3.044473 2.788314 8 H 3.308442 2.123092 3.342428 3.743511 3.006980 9 C 3.073530 2.382923 1.370750 2.718161 3.412774 10 H 3.798128 3.344925 2.121013 3.280259 3.987408 11 H 3.681253 3.787558 1.073898 2.633128 4.436818 12 H 2.632959 1.073857 3.786996 3.690456 2.538039 13 C 3.216804 2.558655 1.520476 2.910913 4.076891 14 H 3.378412 3.299749 2.166348 2.944689 4.376864 15 H 4.272506 3.270285 2.099145 3.922971 5.079664 16 C 2.913911 1.518613 2.560035 3.300308 3.553592 17 H 3.012443 2.162991 3.359084 3.576636 3.700526 18 H 3.928287 2.092510 3.203773 4.323043 4.447346 19 C 1.480985 2.851080 3.726171 2.311038 2.212262 20 O 2.436616 3.309227 4.745078 3.478048 2.818981 21 O 2.308278 3.675392 3.572644 2.304463 3.275087 22 C 2.313698 3.828525 2.818948 1.479284 3.304982 23 O 3.479993 4.860553 3.288665 2.434904 4.443029 6 7 8 9 10 6 H 0.000000 7 C 3.313790 0.000000 8 H 3.836100 1.073138 0.000000 9 C 2.735372 1.395260 2.137933 0.000000 10 H 2.936508 2.138438 2.451281 1.073201 0.000000 11 H 2.609835 3.355961 4.223081 2.123453 2.445372 12 H 4.376255 2.123039 2.448215 3.356343 4.227939 13 C 3.585230 2.909390 3.981779 2.504993 3.464790 14 H 3.712530 3.815475 4.881004 3.372557 4.270804 15 H 4.479187 3.463661 4.490453 2.954598 3.794839 16 C 4.132453 2.491507 3.452892 2.891552 3.962479 17 H 4.553034 3.377525 4.269711 3.843926 4.914565 18 H 5.079411 2.882456 3.728548 3.357766 4.368912 19 C 3.315628 3.799780 4.486510 4.175489 5.044452 20 O 4.456061 4.466721 5.049378 5.091390 6.003402 21 O 3.280740 4.468649 5.315174 4.431037 5.264847 22 C 2.210398 4.197364 5.043141 3.772506 4.420387 23 O 2.814540 5.105780 5.980910 4.422733 4.939147 11 12 13 14 15 11 H 0.000000 12 H 4.841980 0.000000 13 C 2.212004 3.524038 0.000000 14 H 2.513892 4.162079 1.077401 0.000000 15 H 2.558510 4.210719 1.084569 1.727666 0.000000 16 C 3.529012 2.214365 1.558225 2.195157 2.160019 17 H 4.235897 2.489172 2.200067 2.354627 2.849290 18 H 4.143565 2.591557 2.159269 2.898115 2.240004 19 C 4.399856 3.016928 3.378144 3.186814 4.423739 20 O 5.498043 3.105534 4.181690 4.003476 5.143257 21 O 3.961184 4.121356 3.141293 2.540113 4.133206 22 C 2.923336 4.521911 2.932946 2.420695 3.901398 23 O 3.000650 5.634118 3.446942 2.745749 4.218839 16 17 18 19 20 16 C 0.000000 17 H 1.079009 0.000000 18 H 1.084816 1.733494 0.000000 19 C 2.911873 2.470209 3.932578 0.000000 20 O 3.356903 2.642777 4.210919 1.191558 0.000000 21 O 3.270350 2.832757 4.302209 1.396561 2.267733 22 C 3.577109 3.547019 4.617259 2.293928 3.420971 23 O 4.426558 4.422304 5.387111 3.421913 4.484346 21 22 23 21 O 0.000000 22 C 1.396422 0.000000 23 O 2.268483 1.191382 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 0.359618 0.666286 -1.161615 2 6 0 -1.469878 1.302540 0.004813 3 6 0 -1.267683 -1.406355 0.209698 4 6 0 0.420002 -0.708250 -1.126851 5 1 0 0.032043 1.268245 -1.974473 6 1 0 0.112515 -1.376418 -1.894468 7 6 0 -2.336047 0.515921 -0.709225 8 1 0 -2.919674 0.940593 -1.503366 9 6 0 -2.240479 -0.871306 -0.594259 10 1 0 -2.759670 -1.496582 -1.295138 11 1 0 -1.056745 -2.458678 0.172603 12 1 0 -1.411974 2.356368 -0.193337 13 6 0 -0.859339 -0.691125 1.487801 14 1 0 0.139290 -0.955275 1.794001 15 1 0 -1.519647 -1.060670 2.264795 16 6 0 -1.036240 0.853890 1.389319 17 1 0 -0.153921 1.379843 1.719692 18 1 0 -1.837899 1.147023 2.058827 19 6 0 1.370527 1.190571 -0.214777 20 8 0 1.682738 2.306953 0.060950 21 8 0 1.976331 0.080825 0.378391 22 6 0 1.504413 -1.099399 -0.199848 23 8 0 1.929221 -2.170415 0.103226 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2011946 0.9015401 0.6868364 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1958222803 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) (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) (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) (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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.603307773 A.U. after 16 cycles Convg = 0.7167D-08 -V/T = 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 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 nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 66 vectors produced by pass 0 Test12= 5.87D-11 1.39D-07 XBig12= 1.13D-01 1.05D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.87D-11 1.39D-07 XBig12= 1.47D-02 3.15D-02. 66 vectors produced by pass 2 Test12= 5.87D-11 1.39D-07 XBig12= 1.57D-04 1.91D-03. 66 vectors produced by pass 3 Test12= 5.87D-11 1.39D-07 XBig12= 1.56D-06 1.65D-04. 66 vectors produced by pass 4 Test12= 5.87D-11 1.39D-07 XBig12= 1.11D-08 1.21D-05. 25 vectors produced by pass 5 Test12= 5.87D-11 1.39D-07 XBig12= 6.43D-11 8.71D-07. Inverted reduced A of dimension 355 with in-core refinement. 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) (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) (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) (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 -- -20.52328 -20.47538 -20.47488 -11.35491 -11.35399 Alpha occ. eigenvalues -- -11.22343 -11.22244 -11.22213 -11.22125 -11.19570 Alpha occ. eigenvalues -- -11.19477 -11.19381 -11.19338 -1.50568 -1.44252 Alpha occ. eigenvalues -- -1.39008 -1.17845 -1.11678 -1.04613 -1.04342 Alpha occ. eigenvalues -- -0.94209 -0.87648 -0.84891 -0.83740 -0.79421 Alpha occ. eigenvalues -- -0.73216 -0.70639 -0.69629 -0.69196 -0.65802 Alpha occ. eigenvalues -- -0.63622 -0.63073 -0.61869 -0.61510 -0.60895 Alpha occ. eigenvalues -- -0.57844 -0.57425 -0.57184 -0.52061 -0.51564 Alpha occ. eigenvalues -- -0.49802 -0.48416 -0.47189 -0.46028 -0.44088 Alpha occ. eigenvalues -- -0.35517 -0.32261 Alpha virt. eigenvalues -- 0.05737 0.09542 0.21671 0.22529 0.23849 Alpha virt. eigenvalues -- 0.27428 0.28315 0.28881 0.30277 0.30653 Alpha virt. eigenvalues -- 0.33299 0.34006 0.35526 0.36076 0.38176 Alpha virt. eigenvalues -- 0.39100 0.40566 0.41167 0.41995 0.44801 Alpha virt. eigenvalues -- 0.47683 0.49097 0.56448 0.57801 0.64728 Alpha virt. eigenvalues -- 0.67459 0.68195 0.72521 0.83480 0.88164 Alpha virt. eigenvalues -- 0.89104 0.90417 0.93523 0.94407 0.97867 Alpha virt. eigenvalues -- 0.98505 1.00036 1.01653 1.03311 1.03558 Alpha virt. eigenvalues -- 1.07214 1.07845 1.07997 1.10661 1.11653 Alpha virt. eigenvalues -- 1.13125 1.16457 1.18665 1.21632 1.23024 Alpha virt. eigenvalues -- 1.26254 1.26479 1.29458 1.29720 1.30412 Alpha virt. eigenvalues -- 1.31978 1.33720 1.34173 1.35494 1.38384 Alpha virt. eigenvalues -- 1.40052 1.42209 1.43216 1.50807 1.53953 Alpha virt. eigenvalues -- 1.60716 1.64212 1.70600 1.76747 1.77548 Alpha virt. eigenvalues -- 1.82662 1.88803 1.90555 1.92504 1.94050 Alpha virt. eigenvalues -- 1.96394 1.96467 2.00629 2.02589 2.09197 Alpha virt. eigenvalues -- 2.13659 2.16738 2.32358 2.43343 2.51632 Alpha virt. eigenvalues -- 2.63487 3.28989 3.57354 3.74509 3.95843 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.963710 0.045145 -0.020366 0.189310 0.395440 -0.024024 2 C 0.045145 5.465768 -0.042241 -0.019290 -0.009967 0.000617 3 C -0.020366 -0.042241 5.465741 0.048392 0.000589 -0.009317 4 C 0.189310 -0.019290 0.048392 5.970577 -0.024181 0.394518 5 H 0.395440 -0.009967 0.000589 -0.024181 0.377038 -0.000097 6 H -0.024024 0.000617 -0.009317 0.394518 -0.000097 0.378388 7 C -0.025971 0.441619 -0.103775 -0.032177 -0.005166 -0.000032 8 H 0.000929 -0.036576 0.002521 -0.000003 0.000122 0.000000 9 C -0.029397 -0.103925 0.441521 -0.027369 0.000003 -0.005063 10 H -0.000013 0.002523 -0.036955 0.000858 0.000001 0.000155 11 H 0.000508 0.000040 0.395386 -0.010593 -0.000006 0.000198 12 H -0.009718 0.398058 0.000024 0.000426 0.000240 -0.000007 13 C -0.003570 -0.063891 0.264328 -0.015699 0.000032 0.000250 14 H 0.000838 0.002804 -0.042141 -0.005175 -0.000012 0.000030 15 H -0.000016 0.003865 -0.052562 0.001213 0.000001 0.000003 16 C -0.013926 0.264141 -0.063634 -0.002357 0.000149 -0.000004 17 H -0.003882 -0.041811 0.002971 0.000302 0.000039 -0.000005 18 H 0.001173 -0.054942 0.003767 -0.000027 0.000000 0.000001 19 C 0.145178 -0.004713 0.001352 -0.077609 -0.025816 0.002273 20 O -0.081652 -0.000101 0.000005 0.003546 -0.000958 -0.000003 21 O -0.106706 -0.000200 -0.000686 -0.102636 0.001377 0.001421 22 C -0.072167 0.001145 -0.007342 0.141179 0.002144 -0.025603 23 O 0.003674 0.000000 -0.000574 -0.082691 -0.000002 -0.000890 7 8 9 10 11 12 1 C -0.025971 0.000929 -0.029397 -0.000013 0.000508 -0.009718 2 C 0.441619 -0.036576 -0.103925 0.002523 0.000040 0.398058 3 C -0.103775 0.002521 0.441521 -0.036955 0.395386 0.000024 4 C -0.032177 -0.000003 -0.027369 0.000858 -0.010593 0.000426 5 H -0.005166 0.000122 0.000003 0.000001 -0.000006 0.000240 6 H -0.000032 0.000000 -0.005063 0.000155 0.000198 -0.000007 7 C 5.270269 0.404889 0.421247 -0.034735 0.003161 -0.036881 8 H 0.404889 0.422127 -0.035109 -0.001649 -0.000032 -0.002034 9 C 0.421247 -0.035109 5.267884 0.404760 -0.035761 0.003195 10 H -0.034735 -0.001649 0.404760 0.421864 -0.001982 -0.000031 11 H 0.003161 -0.000032 -0.035761 -0.001982 0.413726 0.000001 12 H -0.036881 -0.002034 0.003195 -0.000031 0.000001 0.415792 13 C 0.010188 -0.000005 -0.103250 0.001901 -0.032835 0.002204 14 H -0.000219 0.000001 0.003614 -0.000026 -0.000394 -0.000043 15 H -0.000051 -0.000005 -0.001395 -0.000028 -0.001104 -0.000020 16 C -0.108059 0.001930 0.009790 0.000000 0.002213 -0.032608 17 H 0.003971 -0.000026 -0.000305 0.000001 -0.000034 -0.000786 18 H -0.002567 -0.000021 0.000402 -0.000009 -0.000021 -0.000660 19 C 0.000226 -0.000017 0.000254 0.000002 -0.000026 0.000580 20 O 0.000031 0.000000 0.000002 0.000000 0.000000 0.001124 21 O -0.000016 0.000000 -0.000010 0.000000 0.000024 0.000020 22 C 0.000314 0.000003 -0.000142 -0.000022 0.000997 -0.000019 23 O 0.000002 0.000000 0.000033 0.000000 0.001919 0.000000 13 14 15 16 17 18 1 C -0.003570 0.000838 -0.000016 -0.013926 -0.003882 0.001173 2 C -0.063891 0.002804 0.003865 0.264141 -0.041811 -0.054942 3 C 0.264328 -0.042141 -0.052562 -0.063634 0.002971 0.003767 4 C -0.015699 -0.005175 0.001213 -0.002357 0.000302 -0.000027 5 H 0.000032 -0.000012 0.000001 0.000149 0.000039 0.000000 6 H 0.000250 0.000030 0.000003 -0.000004 -0.000005 0.000001 7 C 0.010188 -0.000219 -0.000051 -0.108059 0.003971 -0.002567 8 H -0.000005 0.000001 -0.000005 0.001930 -0.000026 -0.000021 9 C -0.103250 0.003614 -0.001395 0.009790 -0.000305 0.000402 10 H 0.001901 -0.000026 -0.000028 0.000000 0.000001 -0.000009 11 H -0.032835 -0.000394 -0.001104 0.002213 -0.000034 -0.000021 12 H 0.002204 -0.000043 -0.000020 -0.032608 -0.000786 -0.000660 13 C 5.496312 0.379173 0.395651 0.218225 -0.032304 -0.044469 14 H 0.379173 0.456296 -0.024967 -0.033368 -0.004076 0.002100 15 H 0.395651 -0.024967 0.472605 -0.043783 0.001610 -0.006270 16 C 0.218225 -0.033368 -0.043783 5.498154 0.379545 0.398077 17 H -0.032304 -0.004076 0.001610 0.379545 0.455880 -0.024895 18 H -0.044469 0.002100 -0.006270 0.398077 -0.024895 0.473196 19 C 0.001673 -0.000433 0.000005 -0.019184 0.003943 0.000085 20 O 0.000021 -0.000033 0.000000 -0.003324 0.004787 -0.000014 21 O 0.000589 0.002910 0.000047 0.000605 -0.000602 0.000007 22 C -0.015411 0.001084 -0.000003 0.002046 -0.000043 0.000004 23 O -0.002099 0.001593 -0.000025 0.000033 -0.000002 0.000000 19 20 21 22 23 1 C 0.145178 -0.081652 -0.106706 -0.072167 0.003674 2 C -0.004713 -0.000101 -0.000200 0.001145 0.000000 3 C 0.001352 0.000005 -0.000686 -0.007342 -0.000574 4 C -0.077609 0.003546 -0.102636 0.141179 -0.082691 5 H -0.025816 -0.000958 0.001377 0.002144 -0.000002 6 H 0.002273 -0.000003 0.001421 -0.025603 -0.000890 7 C 0.000226 0.000031 -0.000016 0.000314 0.000002 8 H -0.000017 0.000000 0.000000 0.000003 0.000000 9 C 0.000254 0.000002 -0.000010 -0.000142 0.000033 10 H 0.000002 0.000000 0.000000 -0.000022 0.000000 11 H -0.000026 0.000000 0.000024 0.000997 0.001919 12 H 0.000580 0.001124 0.000020 -0.000019 0.000000 13 C 0.001673 0.000021 0.000589 -0.015411 -0.002099 14 H -0.000433 -0.000033 0.002910 0.001084 0.001593 15 H 0.000005 0.000000 0.000047 -0.000003 -0.000025 16 C -0.019184 -0.003324 0.000605 0.002046 0.000033 17 H 0.003943 0.004787 -0.000602 -0.000043 -0.000002 18 H 0.000085 -0.000014 0.000007 0.000004 0.000000 19 C 4.400472 0.562105 0.190427 -0.080310 -0.001264 20 O 0.562105 8.145351 -0.044906 -0.001141 -0.000001 21 O 0.190427 -0.044906 8.639168 0.180249 -0.044715 22 C -0.080310 -0.001141 0.180249 4.408551 0.568014 23 O -0.001264 -0.000001 -0.044715 0.568014 8.138861 Mulliken atomic charges: 1 1 C -0.354497 2 C -0.248065 3 C -0.247004 4 C -0.350514 5 H 0.289034 6 H 0.287193 7 C -0.206271 8 H 0.242955 9 C -0.210979 10 H 0.243385 11 H 0.264613 12 H 0.261145 13 C -0.457014 14 H 0.260446 15 H 0.255229 16 C -0.454662 17 H 0.255720 18 H 0.255082 19 C 0.900798 20 O -0.584838 21 O -0.716366 22 C 0.896474 23 O -0.581866 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.065463 2 C 0.013079 3 C 0.017609 4 C -0.063321 7 C 0.036684 9 C 0.032406 13 C 0.058661 16 C 0.056140 19 C 0.900798 20 O -0.584838 21 O -0.716366 22 C 0.896474 23 O -0.581866 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.555128 2 C -0.548681 3 C -0.532276 4 C -0.535565 5 H 0.636242 6 H 0.629818 7 C -0.697853 8 H 0.702120 9 C -0.697401 10 H 0.699621 11 H 0.567738 12 H 0.580786 13 C -0.946306 14 H 0.376717 15 H 0.613271 16 C -1.017349 17 H 0.397089 18 H 0.613826 19 C -0.080209 20 O 0.215105 21 O -0.541009 22 C -0.121432 23 O 0.240875 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.081113 2 C 0.032105 3 C 0.035462 4 C 0.094253 5 H 0.000000 6 H 0.000000 7 C 0.004267 8 H 0.000000 9 C 0.002220 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.043682 14 H 0.000000 15 H 0.000000 16 C -0.006434 17 H 0.000000 18 H 0.000000 19 C -0.080209 20 O 0.215105 21 O -0.541009 22 C -0.121432 23 O 0.240875 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1847.1888 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5058 Y= -0.2706 Z= -2.2189 Tot= 5.9423 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.9539 YY= -84.6603 ZZ= -70.0969 XY= 0.1221 XZ= -2.1023 YZ= -0.0024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7169 YY= -4.4232 ZZ= 10.1401 XY= 0.1221 XZ= -2.1023 YZ= -0.0024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1989 YYY= -4.1171 ZZZ= 1.9424 XYY= -30.2634 XXY= 3.1619 XXZ= -14.4079 XZZ= -0.5544 YZZ= 0.3649 YYZ= -6.3476 XYZ= -0.1981 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1222.6517 YYYY= -858.6147 ZZZZ= -409.1337 XXXY= 5.7845 XXXZ= 12.3120 YYYX= -1.5871 YYYZ= 0.4012 ZZZX= 8.0294 ZZZY= -1.2828 XXYY= -374.1605 XXZZ= -245.9657 YYZZ= -186.3142 XXYZ= 2.4601 YYXZ= 0.7972 ZZXY= -0.3860 N-N= 8.241958222803D+02 E-N=-3.065508741493D+03 KE= 6.044301672008D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 100.084 -0.986 122.596 7.851 -1.390 70.880 Calling FoFJK, ICntrl= 100147 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 -0.002002683 -0.002944850 0.000821614 2 6 -0.000031677 -0.000165206 -0.000259701 3 6 0.001293862 0.000042459 0.000223120 4 6 -0.000290439 0.003181849 -0.000748066 5 1 -0.000004280 -0.000053489 -0.000059949 6 1 0.000808006 0.000285553 -0.000539245 7 6 -0.000152012 0.002224967 0.000305626 8 1 0.000133437 -0.000092259 -0.000187328 9 6 -0.000040352 -0.001758168 0.000672982 10 1 0.000173440 0.000117791 -0.000177048 11 1 -0.000340357 -0.000153824 0.000232525 12 1 -0.000285899 0.000040934 0.000373966 13 6 -0.000989617 -0.000100118 -0.000269953 14 1 0.000783789 -0.000536046 -0.000441362 15 1 -0.000256373 -0.000356573 -0.000246953 16 6 -0.001049975 -0.000288817 -0.000047635 17 1 0.000429483 0.000290756 -0.000744478 18 1 0.000268040 0.000660236 0.000177623 19 6 0.003664619 -0.001199860 -0.002672195 20 8 -0.000916273 -0.000610015 0.000623737 21 8 0.000228241 0.000186365 0.000942474 22 6 -0.002605952 0.000692842 0.003322533 23 8 0.001182970 0.000535473 -0.001302288 ------------------------------------------------------------------- Cartesian Forces: Max 0.003664619 RMS 0.001125376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003085204 RMS 0.000487638 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04841 0.00121 0.00400 0.00870 0.01139 Eigenvalues --- 0.01581 0.01676 0.01815 0.02102 0.02112 Eigenvalues --- 0.02464 0.02962 0.03136 0.03758 0.03825 Eigenvalues --- 0.03961 0.04595 0.04753 0.04996 0.05102 Eigenvalues --- 0.05326 0.05497 0.05941 0.06111 0.07004 Eigenvalues --- 0.07799 0.08432 0.08820 0.09702 0.10478 Eigenvalues --- 0.11714 0.13029 0.13929 0.14163 0.14219 Eigenvalues --- 0.16208 0.16845 0.20917 0.21746 0.25318 Eigenvalues --- 0.26013 0.26865 0.27874 0.29290 0.29994 Eigenvalues --- 0.35474 0.36515 0.36539 0.36969 0.38090 Eigenvalues --- 0.38632 0.39162 0.39655 0.39737 0.39803 Eigenvalues --- 0.39831 0.42490 0.42672 0.47223 0.48069 Eigenvalues --- 0.50948 1.01691 1.03160 Eigenvectors required to have negative eigenvalues: R1 R8 D15 R2 R15 1 -0.57196 -0.56980 -0.14430 0.13161 -0.12963 D17 D30 D53 D60 D34 1 0.12893 -0.12699 0.12571 -0.11975 0.11776 RFO step: Lambda0=6.200594354D-06 Lambda=-4.92964656D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03567188 RMS(Int)= 0.00053549 Iteration 2 RMS(Cart)= 0.00067735 RMS(Int)= 0.00013292 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00013292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27280 0.00025 0.00000 0.00170 0.00165 4.27445 R2 2.60083 -0.00309 0.00000 -0.00614 -0.00628 2.59455 R3 2.00916 0.00002 0.00000 0.00019 0.00019 2.00935 R4 2.79866 0.00072 0.00000 0.00124 0.00116 2.79982 R5 2.59028 -0.00062 0.00000 -0.00164 -0.00160 2.58868 R6 2.02929 -0.00004 0.00000 0.00017 0.00017 2.02947 R7 2.86976 -0.00056 0.00000 -0.00034 -0.00035 2.86941 R8 4.27679 -0.00015 0.00000 -0.00757 -0.00757 4.26922 R9 2.59034 -0.00012 0.00000 -0.00109 -0.00102 2.58932 R10 2.02937 0.00008 0.00000 0.00023 0.00023 2.02960 R11 2.87328 -0.00116 0.00000 -0.00252 -0.00254 2.87074 R12 2.00901 -0.00002 0.00000 0.00034 0.00034 2.00935 R13 2.79544 0.00067 0.00000 0.00349 0.00354 2.79898 R14 2.02794 0.00003 0.00000 0.00002 0.00002 2.02795 R15 2.63666 0.00161 0.00000 0.00437 0.00449 2.64115 R16 2.02806 -0.00004 0.00000 -0.00009 -0.00009 2.02796 R17 2.03599 0.00073 0.00000 0.00257 0.00257 2.03856 R18 2.04954 0.00010 0.00000 0.00026 0.00026 2.04980 R19 2.94462 0.00071 0.00000 0.00143 0.00139 2.94601 R20 2.03903 0.00026 0.00000 0.00045 0.00045 2.03949 R21 2.05001 0.00009 0.00000 0.00004 0.00004 2.05005 R22 2.25172 -0.00067 0.00000 -0.00063 -0.00063 2.25109 R23 2.63912 -0.00081 0.00000 -0.00207 -0.00206 2.63706 R24 2.63885 -0.00077 0.00000 -0.00208 -0.00200 2.63685 R25 2.25139 -0.00039 0.00000 -0.00050 -0.00050 2.25089 A1 1.87916 0.00037 0.00000 -0.00219 -0.00262 1.87654 A2 1.55659 -0.00011 0.00000 0.01535 0.01555 1.57214 A3 1.69398 0.00044 0.00000 -0.00634 -0.00614 1.68784 A4 2.21215 0.00006 0.00000 -0.00214 -0.00211 2.21004 A5 1.88332 -0.00038 0.00000 0.00079 0.00069 1.88401 A6 2.09286 0.00003 0.00000 -0.00276 -0.00273 2.09013 A7 1.65197 0.00019 0.00000 -0.00454 -0.00457 1.64740 A8 1.70856 0.00037 0.00000 0.00527 0.00541 1.71397 A9 1.72758 -0.00064 0.00000 -0.00734 -0.00748 1.72010 A10 2.09569 -0.00006 0.00000 -0.00018 -0.00012 2.09557 A11 2.07810 0.00020 0.00000 0.00754 0.00741 2.08551 A12 2.02946 -0.00011 0.00000 -0.00451 -0.00444 2.02502 A13 1.63328 0.00015 0.00000 0.00766 0.00759 1.64087 A14 1.70660 0.00038 0.00000 0.00646 0.00660 1.71320 A15 1.72243 -0.00053 0.00000 0.00004 -0.00006 1.72237 A16 2.09628 -0.00005 0.00000 -0.00074 -0.00076 2.09552 A17 2.09439 0.00006 0.00000 -0.00488 -0.00500 2.08939 A18 2.02332 -0.00001 0.00000 -0.00001 0.00003 2.02334 A19 1.86530 0.00047 0.00000 0.00748 0.00701 1.87231 A20 2.21026 -0.00029 0.00000 -0.00127 -0.00120 2.20905 A21 1.88817 0.00009 0.00000 -0.00190 -0.00201 1.88616 A22 1.58766 0.00016 0.00000 -0.00071 -0.00056 1.58710 A23 1.66595 -0.00059 0.00000 0.00649 0.00680 1.67275 A24 2.09244 0.00017 0.00000 -0.00267 -0.00271 2.08974 A25 2.09677 0.00022 0.00000 -0.00027 -0.00020 2.09658 A26 2.07643 -0.00032 0.00000 0.00010 -0.00007 2.07636 A27 2.08481 0.00004 0.00000 -0.00142 -0.00135 2.08346 A28 2.07718 -0.00007 0.00000 -0.00011 -0.00024 2.07694 A29 2.09318 0.00009 0.00000 0.00194 0.00201 2.09519 A30 2.08555 -0.00008 0.00000 -0.00194 -0.00188 2.08368 A31 1.95250 -0.00066 0.00000 -0.00667 -0.00651 1.94598 A32 1.85295 -0.00011 0.00000 -0.00305 -0.00291 1.85004 A33 1.96362 0.00012 0.00000 0.00189 0.00140 1.96502 A34 1.85164 0.00017 0.00000 0.00222 0.00212 1.85376 A35 1.94581 0.00028 0.00000 0.00208 0.00218 1.94799 A36 1.89020 0.00022 0.00000 0.00369 0.00387 1.89407 A37 1.96380 0.00000 0.00000 0.00138 0.00088 1.96468 A38 1.94833 -0.00050 0.00000 -0.00532 -0.00514 1.94320 A39 1.84608 -0.00002 0.00000 0.00297 0.00307 1.84915 A40 1.95102 0.00018 0.00000 -0.00008 0.00000 1.95102 A41 1.88895 0.00038 0.00000 0.00498 0.00518 1.89413 A42 1.85834 -0.00002 0.00000 -0.00364 -0.00371 1.85463 A43 2.28958 -0.00050 0.00000 -0.00159 -0.00153 2.28805 A44 1.86120 0.00100 0.00000 0.00133 0.00105 1.86225 A45 2.13241 -0.00049 0.00000 0.00025 0.00031 2.13271 A46 1.92744 -0.00146 0.00000 -0.00399 -0.00405 1.92338 A47 1.85850 0.00075 0.00000 0.00264 0.00249 1.86099 A48 2.28963 -0.00014 0.00000 -0.00124 -0.00133 2.28830 A49 2.13406 -0.00056 0.00000 -0.00026 -0.00035 2.13371 D1 -0.94424 -0.00013 0.00000 -0.04081 -0.04079 -0.98503 D2 -3.06056 -0.00017 0.00000 -0.04061 -0.04066 -3.10121 D3 1.15749 0.00000 0.00000 -0.03547 -0.03557 1.12192 D4 1.29969 -0.00003 0.00000 -0.03755 -0.03747 1.26222 D5 -0.81663 -0.00007 0.00000 -0.03735 -0.03733 -0.85397 D6 -2.88177 0.00010 0.00000 -0.03221 -0.03225 -2.91402 D7 -2.88822 0.00001 0.00000 -0.03862 -0.03850 -2.92672 D8 1.27865 -0.00003 0.00000 -0.03842 -0.03836 1.24029 D9 -0.78649 0.00014 0.00000 -0.03328 -0.03328 -0.81977 D10 -0.07371 -0.00004 0.00000 0.04610 0.04617 -0.02754 D11 1.74723 0.00042 0.00000 0.05083 0.05074 1.79797 D12 -1.85009 0.00040 0.00000 0.03658 0.03653 -1.81357 D13 -1.86552 -0.00023 0.00000 0.02839 0.02853 -1.83699 D14 -0.04459 0.00023 0.00000 0.03311 0.03310 -0.01149 D15 2.64128 0.00021 0.00000 0.01887 0.01888 2.66016 D16 1.73785 0.00045 0.00000 0.03838 0.03847 1.77631 D17 -2.72440 0.00092 0.00000 0.04310 0.04304 -2.68137 D18 -0.03854 0.00090 0.00000 0.02886 0.02882 -0.00972 D19 -1.22677 0.00061 0.00000 -0.02123 -0.02155 -1.24832 D20 1.91436 -0.00046 0.00000 -0.04098 -0.04138 1.87298 D21 3.11586 0.00013 0.00000 -0.01656 -0.01648 3.09938 D22 -0.02620 -0.00094 0.00000 -0.03632 -0.03631 -0.06251 D23 0.39877 0.00074 0.00000 -0.00749 -0.00746 0.39131 D24 -2.74329 -0.00033 0.00000 -0.02724 -0.02729 -2.77057 D25 -1.72094 -0.00031 0.00000 0.00348 0.00334 -1.71760 D26 1.18025 -0.00057 0.00000 -0.00413 -0.00431 1.17594 D27 0.05767 0.00024 0.00000 0.00686 0.00688 0.06455 D28 2.95886 -0.00002 0.00000 -0.00076 -0.00076 2.95809 D29 2.76508 0.00028 0.00000 0.01310 0.01322 2.77830 D30 -0.61692 0.00002 0.00000 0.00549 0.00557 -0.61135 D31 -1.11935 0.00018 0.00000 -0.03586 -0.03560 -1.15496 D32 1.09069 0.00002 0.00000 -0.03918 -0.03906 1.05164 D33 3.10490 -0.00027 0.00000 -0.04446 -0.04427 3.06063 D34 0.63423 0.00008 0.00000 -0.04356 -0.04353 0.59071 D35 2.84428 -0.00008 0.00000 -0.04688 -0.04698 2.79730 D36 -1.42469 -0.00037 0.00000 -0.05217 -0.05220 -1.47689 D37 -2.92543 0.00013 0.00000 -0.03664 -0.03653 -2.96197 D38 -0.71538 -0.00003 0.00000 -0.03996 -0.03999 -0.75537 D39 1.29883 -0.00032 0.00000 -0.04525 -0.04520 1.25362 D40 1.07554 -0.00008 0.00000 -0.04146 -0.04151 1.03403 D41 -1.17528 0.00004 0.00000 -0.04180 -0.04187 -1.21716 D42 3.01090 -0.00010 0.00000 -0.03951 -0.03960 2.97130 D43 -3.09487 -0.00004 0.00000 -0.03970 -0.03967 -3.13454 D44 0.93749 0.00008 0.00000 -0.04004 -0.04003 0.89746 D45 -1.15951 -0.00006 0.00000 -0.03775 -0.03776 -1.19727 D46 -1.03784 -0.00009 0.00000 -0.03812 -0.03802 -1.07587 D47 2.99452 0.00003 0.00000 -0.03847 -0.03839 2.95613 D48 0.89752 -0.00011 0.00000 -0.03618 -0.03611 0.86141 D49 -1.17741 0.00052 0.00000 -0.00089 -0.00072 -1.17814 D50 1.71423 0.00027 0.00000 -0.00161 -0.00148 1.71275 D51 -2.94252 -0.00001 0.00000 -0.01293 -0.01289 -2.95542 D52 -0.05088 -0.00026 0.00000 -0.01365 -0.01365 -0.06453 D53 0.60586 0.00000 0.00000 0.00287 0.00281 0.60868 D54 -2.78568 -0.00025 0.00000 0.00215 0.00205 -2.78362 D55 -0.98917 -0.00014 0.00000 -0.03215 -0.03224 -1.02141 D56 -3.00149 0.00006 0.00000 -0.02962 -0.02979 -3.03127 D57 1.21708 -0.00020 0.00000 -0.03323 -0.03344 1.18364 D58 -2.72184 -0.00001 0.00000 -0.04001 -0.03990 -2.76174 D59 1.54903 0.00019 0.00000 -0.03748 -0.03745 1.51158 D60 -0.51559 -0.00007 0.00000 -0.04109 -0.04111 -0.55670 D61 0.81019 0.00001 0.00000 -0.02475 -0.02471 0.78548 D62 -1.20213 0.00021 0.00000 -0.02221 -0.02226 -1.22438 D63 3.01644 -0.00005 0.00000 -0.02583 -0.02591 2.99053 D64 0.08961 -0.00048 0.00000 -0.01101 -0.01108 0.07853 D65 -3.10044 0.00082 0.00000 0.01644 0.01632 -3.08412 D66 -1.82626 -0.00077 0.00000 -0.02112 -0.02078 -1.84704 D67 1.26688 0.00052 0.00000 0.00633 0.00662 1.27350 D68 2.81167 -0.00063 0.00000 -0.02370 -0.02370 2.78797 D69 -0.37838 0.00066 0.00000 0.00375 0.00370 -0.37468 D70 -0.02088 0.00001 0.00000 0.01434 0.01434 -0.00654 D71 -2.91363 0.00023 0.00000 0.01450 0.01453 -2.89911 D72 2.88198 -0.00023 0.00000 0.00693 0.00691 2.88889 D73 -0.01077 0.00000 0.00000 0.00709 0.00710 -0.00367 D74 -0.07994 0.00008 0.00000 0.05708 0.05710 -0.02284 D75 -2.28855 0.00061 0.00000 0.06322 0.06332 -2.22523 D76 1.95351 0.00030 0.00000 0.06464 0.06466 2.01818 D77 2.12990 -0.00049 0.00000 0.05131 0.05123 2.18112 D78 -0.07871 0.00004 0.00000 0.05744 0.05744 -0.02127 D79 -2.11983 -0.00027 0.00000 0.05886 0.05878 -2.06104 D80 -2.12252 0.00001 0.00000 0.05739 0.05740 -2.06512 D81 1.95206 0.00054 0.00000 0.06353 0.06362 2.01567 D82 -0.08906 0.00023 0.00000 0.06495 0.06496 -0.02410 D83 0.08512 0.00056 0.00000 0.02956 0.02941 0.11453 D84 -3.05688 -0.00039 0.00000 0.01199 0.01175 -3.04513 D85 -0.10793 -0.00001 0.00000 -0.01243 -0.01231 -0.12023 D86 3.07679 -0.00117 0.00000 -0.03682 -0.03668 3.04011 Item Value Threshold Converged? Maximum Force 0.003085 0.000450 NO RMS Force 0.000488 0.000300 NO Maximum Displacement 0.147836 0.001800 NO RMS Displacement 0.035680 0.001200 NO Predicted change in Energy=-2.699741D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.349223 0.660436 -1.173040 2 6 0 -1.463986 1.297670 0.019683 3 6 0 -1.278686 -1.415764 0.194617 4 6 0 0.425431 -0.708945 -1.109323 5 1 0 0.011407 1.239249 -1.998554 6 1 0 0.148633 -1.395062 -1.873024 7 6 0 -2.338418 0.525273 -0.698176 8 1 0 -2.922580 0.962650 -1.485005 9 6 0 -2.245916 -0.866206 -0.605336 10 1 0 -2.763091 -1.477190 -1.320097 11 1 0 -1.078070 -2.469914 0.149478 12 1 0 -1.404160 2.354231 -0.163248 13 6 0 -0.883904 -0.719142 1.485593 14 1 0 0.098985 -1.020258 1.812676 15 1 0 -1.576531 -1.074492 2.240964 16 6 0 -1.007383 0.832036 1.390929 17 1 0 -0.095146 1.325422 1.689545 18 1 0 -1.772065 1.160055 2.087018 19 6 0 1.366949 1.217652 -0.251693 20 8 0 1.678332 2.343310 -0.017282 21 8 0 1.961031 0.132158 0.393370 22 6 0 1.502078 -1.065307 -0.156607 23 8 0 1.945369 -2.123274 0.164267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.261942 0.000000 3 C 2.971730 2.725374 0.000000 4 C 1.372979 2.978432 2.259175 0.000000 5 H 1.063305 2.500695 3.677421 2.181194 0.000000 6 H 2.180661 3.665198 2.512530 1.063302 2.640867 7 C 2.732614 1.369872 2.384897 3.054701 2.778924 8 H 3.300508 2.122220 3.343706 3.760924 2.991407 9 C 3.063930 2.384202 1.370209 2.723019 3.386665 10 H 3.778567 3.344029 2.121695 3.286534 3.941723 11 H 3.685825 3.789520 1.074018 2.635547 4.422543 12 H 2.638745 1.073948 3.789020 3.691275 2.572035 13 C 3.239161 2.559867 1.519130 2.906553 4.095870 14 H 3.435382 3.321219 2.161602 2.956614 4.431536 15 H 4.286482 3.251755 2.095881 3.919937 5.084137 16 C 2.905816 1.518426 2.560737 3.267850 3.562632 17 H 2.972216 2.159383 3.339114 3.499045 3.690644 18 H 3.921411 2.094690 3.234107 4.305665 4.458580 19 C 1.481600 2.845038 3.759450 2.309494 2.211218 20 O 2.436057 3.311931 4.787431 3.475424 2.814787 21 O 2.308819 3.637142 3.596016 2.307295 3.278412 22 C 2.310930 3.796350 2.824682 1.481158 3.305427 23 O 3.476365 4.831921 3.300913 2.435687 4.441235 6 7 8 9 10 6 H 0.000000 7 C 3.354605 0.000000 8 H 3.891235 1.073146 0.000000 9 C 2.760541 1.397636 2.139253 0.000000 10 H 2.964897 2.139390 2.450603 1.073152 0.000000 11 H 2.598196 3.358293 4.225665 2.122613 2.446313 12 H 4.403601 2.122281 2.447272 3.357858 4.226675 13 C 3.578171 2.903968 3.976063 2.499738 3.460907 14 H 3.705041 3.825439 4.892492 3.371806 4.267849 15 H 4.472567 3.431948 4.454733 2.931363 3.775082 16 C 4.117005 2.496020 3.457750 2.898804 3.970478 17 H 4.489138 3.372495 4.266586 3.833474 4.902093 18 H 5.089168 2.912218 3.757925 3.402799 4.421044 19 C 3.307459 3.795851 4.470587 4.185729 5.045880 20 O 4.445130 4.461295 5.022830 5.103579 6.001649 21 O 3.279288 4.453232 5.297893 4.437629 5.276675 22 C 2.210574 4.191974 5.045280 3.780007 4.440160 23 O 2.812314 5.109740 5.994994 4.442903 4.978992 11 12 13 14 15 11 H 0.000000 12 H 4.845256 0.000000 13 C 2.210905 3.526325 0.000000 14 H 2.500638 4.189379 1.078761 0.000000 15 H 2.563197 4.191192 1.084708 1.730238 0.000000 16 C 3.528324 2.211328 1.558962 2.198390 2.163640 17 H 4.212187 2.490945 2.200904 2.356918 2.873700 18 H 4.172812 2.573928 2.163775 2.886149 2.248362 19 C 4.442657 2.996445 3.440302 3.298120 4.486796 20 O 5.549115 3.085965 4.266415 4.142061 5.232129 21 O 4.008291 4.070865 3.164067 2.609542 4.169406 22 C 2.953603 4.487706 2.917115 2.418424 3.902084 23 O 3.043282 5.601309 3.423781 2.709803 4.220947 16 17 18 19 20 16 C 0.000000 17 H 1.079249 0.000000 18 H 1.084838 1.731296 0.000000 19 C 2.912793 2.432641 3.914881 0.000000 20 O 3.388225 2.663565 4.211105 1.191223 0.000000 21 O 3.208806 2.707732 4.226230 1.395470 2.266660 22 C 3.506020 3.416869 4.550396 2.288931 3.416013 23 O 4.353999 4.287620 5.319449 3.416048 4.478241 21 22 23 21 O 0.000000 22 C 1.395362 0.000000 23 O 2.267092 1.191118 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 0.375095 0.678835 -1.149396 2 6 0 -1.410129 1.343014 0.070532 3 6 0 -1.333090 -1.380274 0.144185 4 6 0 0.396659 -0.693916 -1.136733 5 1 0 0.059875 1.300942 -1.952039 6 1 0 0.091990 -1.339588 -1.924703 7 6 0 -2.315355 0.633296 -0.673388 8 1 0 -2.882332 1.122554 -1.442027 9 6 0 -2.278365 -0.763252 -0.632481 10 1 0 -2.820176 -1.326147 -1.368176 11 1 0 -1.174740 -2.439172 0.059467 12 1 0 -1.308361 2.402424 -0.073201 13 6 0 -0.909621 -0.748419 1.459170 14 1 0 0.060774 -1.100409 1.772478 15 1 0 -1.615171 -1.103732 2.202502 16 6 0 -0.971193 0.808894 1.422444 17 1 0 -0.039716 1.254098 1.736964 18 1 0 -1.721526 1.141009 2.132073 19 6 0 1.415104 1.160418 -0.210462 20 8 0 1.771375 2.263280 0.064815 21 8 0 1.965999 0.028882 0.392431 22 6 0 1.459115 -1.128068 -0.200503 23 8 0 1.860136 -2.214056 0.079811 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2023961 0.9014683 0.6869495 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.4052669301 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (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) (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) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.603577876 A.U. after 14 cycles Convg = 0.6737D-08 -V/T = 2.0019 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 -0.000032993 0.000143999 -0.000045426 2 6 -0.000040286 0.000054749 0.000016435 3 6 0.000050179 -0.000058659 -0.000035600 4 6 -0.000005682 -0.000112587 0.000059608 5 1 -0.000038195 -0.000015397 -0.000001564 6 1 0.000053768 -0.000028195 -0.000000650 7 6 0.000033445 -0.000052140 -0.000042024 8 1 0.000000289 -0.000003173 0.000001174 9 6 -0.000027143 0.000055969 0.000012252 10 1 0.000005031 0.000001957 -0.000002594 11 1 -0.000018023 0.000000993 -0.000032615 12 1 -0.000034941 0.000003559 0.000026216 13 6 -0.000016067 0.000078442 0.000050626 14 1 -0.000004589 -0.000008262 0.000005476 15 1 -0.000073832 0.000043547 -0.000026699 16 6 -0.000041182 0.000023721 0.000094862 17 1 -0.000001720 -0.000169281 -0.000074250 18 1 0.000024801 -0.000008337 0.000041104 19 6 -0.000009938 0.000103314 -0.000109641 20 8 0.000031203 -0.000005919 -0.000012626 21 8 0.000178297 -0.000011883 0.000039919 22 6 -0.000071072 -0.000014712 0.000034735 23 8 0.000038650 -0.000021706 0.000001283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178297 RMS 0.000054042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000159908 RMS 0.000038135 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04840 0.00117 0.00402 0.00869 0.01143 Eigenvalues --- 0.01577 0.01676 0.01815 0.02102 0.02112 Eigenvalues --- 0.02463 0.02963 0.03136 0.03758 0.03825 Eigenvalues --- 0.03961 0.04594 0.04752 0.04993 0.05103 Eigenvalues --- 0.05325 0.05496 0.05941 0.06111 0.07004 Eigenvalues --- 0.07795 0.08432 0.08820 0.09701 0.10475 Eigenvalues --- 0.11713 0.13028 0.13930 0.14163 0.14219 Eigenvalues --- 0.16203 0.16843 0.20908 0.21740 0.25314 Eigenvalues --- 0.26011 0.26855 0.27871 0.29285 0.29990 Eigenvalues --- 0.35469 0.36515 0.36534 0.36969 0.38088 Eigenvalues --- 0.38632 0.39162 0.39655 0.39737 0.39803 Eigenvalues --- 0.39831 0.42490 0.42672 0.47219 0.48067 Eigenvalues --- 0.50941 1.01690 1.03160 Eigenvectors required to have negative eigenvalues: R1 R8 D15 R2 R15 1 -0.57182 -0.56988 -0.14405 0.13204 -0.12963 D17 D30 D53 D60 D29 1 0.12890 -0.12749 0.12524 -0.11981 -0.11815 RFO step: Lambda0=9.719324269D-10 Lambda=-2.31993107D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01667684 RMS(Int)= 0.00009698 Iteration 2 RMS(Cart)= 0.00012888 RMS(Int)= 0.00002791 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27445 0.00009 0.00000 -0.00111 -0.00111 4.27334 R2 2.59455 0.00016 0.00000 0.00018 0.00016 2.59471 R3 2.00935 0.00000 0.00000 0.00000 0.00000 2.00935 R4 2.79982 0.00004 0.00000 -0.00038 -0.00038 2.79943 R5 2.58868 0.00001 0.00000 0.00018 0.00019 2.58887 R6 2.02947 0.00000 0.00000 0.00005 0.00005 2.02952 R7 2.86941 0.00007 0.00000 0.00060 0.00060 2.87001 R8 4.26922 0.00005 0.00000 0.00205 0.00204 4.27126 R9 2.58932 0.00001 0.00000 -0.00033 -0.00032 2.58900 R10 2.02960 0.00000 0.00000 -0.00006 -0.00006 2.02954 R11 2.87074 0.00001 0.00000 -0.00048 -0.00048 2.87026 R12 2.00935 0.00000 0.00000 0.00002 0.00002 2.00937 R13 2.79898 0.00006 0.00000 0.00043 0.00043 2.79941 R14 2.02795 0.00000 0.00000 0.00000 0.00000 2.02796 R15 2.64115 -0.00004 0.00000 0.00004 0.00006 2.64121 R16 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R17 2.03856 0.00000 0.00000 0.00044 0.00044 2.03900 R18 2.04980 0.00001 0.00000 0.00011 0.00011 2.04991 R19 2.94601 -0.00009 0.00000 -0.00017 -0.00017 2.94584 R20 2.03949 -0.00010 0.00000 -0.00040 -0.00040 2.03909 R21 2.05005 0.00001 0.00000 -0.00009 -0.00009 2.04995 R22 2.25109 0.00000 0.00000 -0.00009 -0.00009 2.25100 R23 2.63706 0.00010 0.00000 0.00006 0.00006 2.63712 R24 2.63685 0.00007 0.00000 0.00017 0.00018 2.63703 R25 2.25089 0.00003 0.00000 0.00009 0.00009 2.25098 A1 1.87654 -0.00003 0.00000 -0.00173 -0.00186 1.87469 A2 1.57214 -0.00002 0.00000 0.00656 0.00661 1.57875 A3 1.68784 0.00010 0.00000 -0.00713 -0.00708 1.68077 A4 2.21004 0.00003 0.00000 -0.00041 -0.00040 2.20964 A5 1.88401 -0.00002 0.00000 0.00096 0.00095 1.88496 A6 2.09013 -0.00003 0.00000 -0.00003 -0.00003 2.09010 A7 1.64740 -0.00004 0.00000 -0.00319 -0.00321 1.64418 A8 1.71397 -0.00002 0.00000 -0.00021 -0.00017 1.71380 A9 1.72010 0.00006 0.00000 0.00086 0.00083 1.72093 A10 2.09557 0.00000 0.00000 -0.00001 0.00000 2.09557 A11 2.08551 -0.00003 0.00000 0.00186 0.00185 2.08736 A12 2.02502 0.00003 0.00000 -0.00076 -0.00075 2.02427 A13 1.64087 -0.00002 0.00000 0.00277 0.00275 1.64362 A14 1.71320 -0.00001 0.00000 0.00024 0.00028 1.71348 A15 1.72237 0.00006 0.00000 -0.00066 -0.00069 1.72169 A16 2.09552 0.00000 0.00000 0.00001 0.00002 2.09554 A17 2.08939 -0.00003 0.00000 -0.00178 -0.00179 2.08760 A18 2.02334 0.00002 0.00000 0.00077 0.00078 2.02412 A19 1.87231 -0.00001 0.00000 0.00225 0.00213 1.87444 A20 2.20905 0.00002 0.00000 0.00050 0.00052 2.20957 A21 1.88616 -0.00002 0.00000 -0.00097 -0.00098 1.88519 A22 1.58710 -0.00005 0.00000 -0.00632 -0.00628 1.58082 A23 1.67275 0.00010 0.00000 0.00611 0.00616 1.67891 A24 2.08974 -0.00002 0.00000 0.00003 0.00003 2.08977 A25 2.09658 -0.00001 0.00000 -0.00065 -0.00064 2.09594 A26 2.07636 0.00001 0.00000 0.00038 0.00035 2.07672 A27 2.08346 -0.00001 0.00000 0.00001 0.00002 2.08348 A28 2.07694 0.00001 0.00000 -0.00016 -0.00019 2.07675 A29 2.09519 0.00000 0.00000 0.00058 0.00059 2.09578 A30 2.08368 0.00000 0.00000 -0.00018 -0.00017 2.08351 A31 1.94598 -0.00002 0.00000 -0.00109 -0.00107 1.94491 A32 1.85004 0.00000 0.00000 -0.00055 -0.00053 1.84951 A33 1.96502 0.00003 0.00000 0.00008 0.00001 1.96503 A34 1.85376 0.00003 0.00000 0.00040 0.00039 1.85414 A35 1.94799 -0.00001 0.00000 0.00121 0.00122 1.94921 A36 1.89407 -0.00003 0.00000 -0.00010 -0.00007 1.89400 A37 1.96468 0.00000 0.00000 0.00036 0.00030 1.96498 A38 1.94320 0.00004 0.00000 0.00106 0.00109 1.94429 A39 1.84915 0.00002 0.00000 0.00046 0.00048 1.84963 A40 1.95102 -0.00007 0.00000 -0.00128 -0.00127 1.94974 A41 1.89413 -0.00002 0.00000 -0.00007 -0.00004 1.89408 A42 1.85463 0.00003 0.00000 -0.00052 -0.00053 1.85410 A43 2.28805 0.00000 0.00000 0.00018 0.00018 2.28823 A44 1.86225 0.00003 0.00000 -0.00054 -0.00055 1.86169 A45 2.13271 -0.00003 0.00000 0.00036 0.00037 2.13308 A46 1.92338 -0.00003 0.00000 -0.00011 -0.00011 1.92327 A47 1.86099 0.00003 0.00000 0.00056 0.00055 1.86154 A48 2.28830 0.00000 0.00000 -0.00013 -0.00012 2.28818 A49 2.13371 -0.00003 0.00000 -0.00042 -0.00042 2.13329 D1 -0.98503 -0.00003 0.00000 -0.02160 -0.02158 -1.00661 D2 -3.10121 -0.00002 0.00000 -0.02087 -0.02086 -3.12208 D3 1.12192 -0.00006 0.00000 -0.02024 -0.02024 1.10167 D4 1.26222 -0.00002 0.00000 -0.01982 -0.01981 1.24241 D5 -0.85397 -0.00001 0.00000 -0.01909 -0.01909 -0.87305 D6 -2.91402 -0.00005 0.00000 -0.01846 -0.01847 -2.93249 D7 -2.92672 -0.00005 0.00000 -0.01945 -0.01945 -2.94617 D8 1.24029 -0.00003 0.00000 -0.01872 -0.01873 1.22156 D9 -0.81977 -0.00008 0.00000 -0.01809 -0.01811 -0.83788 D10 -0.02754 0.00003 0.00000 0.02419 0.02419 -0.00335 D11 1.79797 -0.00003 0.00000 0.01784 0.01781 1.81578 D12 -1.81357 -0.00006 0.00000 0.01681 0.01680 -1.79677 D13 -1.83699 0.00007 0.00000 0.01704 0.01707 -1.81992 D14 -0.01149 0.00001 0.00000 0.01069 0.01069 -0.00080 D15 2.66016 -0.00003 0.00000 0.00966 0.00968 2.66984 D16 1.77631 0.00012 0.00000 0.01584 0.01586 1.79217 D17 -2.68137 0.00006 0.00000 0.00949 0.00947 -2.67189 D18 -0.00972 0.00003 0.00000 0.00847 0.00847 -0.00125 D19 -1.24832 -0.00003 0.00000 -0.01207 -0.01215 -1.26047 D20 1.87298 -0.00001 0.00000 -0.01228 -0.01237 1.86061 D21 3.09938 -0.00003 0.00000 -0.00765 -0.00762 3.09176 D22 -0.06251 0.00000 0.00000 -0.00785 -0.00784 -0.07035 D23 0.39131 0.00000 0.00000 -0.00860 -0.00859 0.38272 D24 -2.77057 0.00003 0.00000 -0.00880 -0.00881 -2.77938 D25 -1.71760 0.00003 0.00000 0.00229 0.00226 -1.71535 D26 1.17594 0.00004 0.00000 0.00110 0.00105 1.17699 D27 0.06455 -0.00001 0.00000 0.00010 0.00010 0.06466 D28 2.95809 0.00000 0.00000 -0.00109 -0.00110 2.95699 D29 2.77830 -0.00001 0.00000 0.00281 0.00283 2.78113 D30 -0.61135 0.00000 0.00000 0.00162 0.00163 -0.60972 D31 -1.15496 0.00000 0.00000 -0.01295 -0.01290 -1.16786 D32 1.05164 -0.00005 0.00000 -0.01352 -0.01350 1.03814 D33 3.06063 0.00001 0.00000 -0.01335 -0.01331 3.04732 D34 0.59071 -0.00001 0.00000 -0.01572 -0.01571 0.57499 D35 2.79730 -0.00007 0.00000 -0.01629 -0.01631 2.78099 D36 -1.47689 0.00000 0.00000 -0.01612 -0.01613 -1.49302 D37 -2.96197 -0.00002 0.00000 -0.01297 -0.01295 -2.97491 D38 -0.75537 -0.00008 0.00000 -0.01354 -0.01355 -0.76892 D39 1.25362 -0.00001 0.00000 -0.01337 -0.01336 1.24026 D40 1.03403 -0.00002 0.00000 -0.02143 -0.02145 1.01258 D41 -1.21716 -0.00002 0.00000 -0.01998 -0.01999 -1.23715 D42 2.97130 -0.00001 0.00000 -0.01968 -0.01968 2.95162 D43 -3.13454 -0.00002 0.00000 -0.02080 -0.02080 3.12784 D44 0.89746 -0.00003 0.00000 -0.01934 -0.01935 0.87811 D45 -1.19727 -0.00001 0.00000 -0.01905 -0.01904 -1.21631 D46 -1.07587 0.00001 0.00000 -0.02010 -0.02009 -1.09596 D47 2.95613 0.00000 0.00000 -0.01865 -0.01864 2.93749 D48 0.86141 0.00002 0.00000 -0.01835 -0.01833 0.84308 D49 -1.17814 -0.00004 0.00000 0.00055 0.00060 -1.17754 D50 1.71275 -0.00003 0.00000 0.00159 0.00163 1.71438 D51 -2.95542 -0.00001 0.00000 -0.00141 -0.00140 -2.95681 D52 -0.06453 0.00000 0.00000 -0.00037 -0.00037 -0.06490 D53 0.60868 0.00001 0.00000 0.00109 0.00109 0.60976 D54 -2.78362 0.00002 0.00000 0.00214 0.00212 -2.78151 D55 -1.02141 -0.00002 0.00000 -0.01358 -0.01360 -1.03501 D56 -3.03127 -0.00004 0.00000 -0.01319 -0.01323 -3.04450 D57 1.18364 -0.00002 0.00000 -0.01277 -0.01282 1.17082 D58 -2.76174 -0.00002 0.00000 -0.01600 -0.01598 -2.77772 D59 1.51158 -0.00004 0.00000 -0.01561 -0.01560 1.49598 D60 -0.55670 -0.00002 0.00000 -0.01518 -0.01519 -0.57188 D61 0.78548 0.00001 0.00000 -0.01345 -0.01344 0.77203 D62 -1.22438 -0.00001 0.00000 -0.01306 -0.01307 -1.23745 D63 2.99053 0.00000 0.00000 -0.01264 -0.01266 2.97787 D64 0.07853 -0.00004 0.00000 -0.00611 -0.00612 0.07241 D65 -3.08412 0.00002 0.00000 -0.00551 -0.00554 -3.08966 D66 -1.84704 -0.00006 0.00000 -0.01066 -0.01057 -1.85761 D67 1.27350 0.00000 0.00000 -0.01007 -0.00999 1.26351 D68 2.78797 -0.00006 0.00000 -0.00687 -0.00687 2.78110 D69 -0.37468 0.00000 0.00000 -0.00628 -0.00629 -0.38097 D70 -0.00654 0.00000 0.00000 0.00570 0.00570 -0.00084 D71 -2.89911 -0.00001 0.00000 0.00455 0.00457 -2.89454 D72 2.88889 0.00001 0.00000 0.00443 0.00441 2.89330 D73 -0.00367 0.00000 0.00000 0.00328 0.00328 -0.00040 D74 -0.02284 0.00002 0.00000 0.02071 0.02071 -0.00213 D75 -2.22523 0.00002 0.00000 0.02002 0.02003 -2.20520 D76 2.01818 0.00003 0.00000 0.02144 0.02144 2.03962 D77 2.18112 0.00001 0.00000 0.02028 0.02027 2.20139 D78 -0.02127 0.00000 0.00000 0.01959 0.01960 -0.00167 D79 -2.06104 0.00002 0.00000 0.02102 0.02100 -2.04004 D80 -2.06512 0.00002 0.00000 0.02140 0.02139 -2.04373 D81 2.01567 0.00001 0.00000 0.02071 0.02072 2.03639 D82 -0.02410 0.00003 0.00000 0.02213 0.02213 -0.00197 D83 0.11453 -0.00002 0.00000 0.00395 0.00392 0.11845 D84 -3.04513 0.00000 0.00000 0.00377 0.00372 -3.04141 D85 -0.12023 0.00004 0.00000 0.00102 0.00105 -0.11918 D86 3.04011 -0.00002 0.00000 0.00049 0.00053 3.04065 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.070754 0.001800 NO RMS Displacement 0.016677 0.001200 NO Predicted change in Energy=-1.181132D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.345283 0.657774 -1.180777 2 6 0 -1.457323 1.295209 0.026702 3 6 0 -1.285113 -1.420105 0.188217 4 6 0 0.429582 -0.710439 -1.102112 5 1 0 0.000165 1.225021 -2.011284 6 1 0 0.161659 -1.406717 -1.859773 7 6 0 -2.336370 0.530215 -0.693636 8 1 0 -2.920339 0.974922 -1.476491 9 6 0 -2.248403 -0.862199 -0.610423 10 1 0 -2.766399 -1.466360 -1.330367 11 1 0 -1.088345 -2.474679 0.137209 12 1 0 -1.393951 2.352611 -0.150248 13 6 0 -0.894725 -0.732549 1.485078 14 1 0 0.080033 -1.049925 1.821739 15 1 0 -1.601242 -1.079788 2.231388 16 6 0 -0.994863 0.820389 1.393178 17 1 0 -0.072043 1.297831 1.684344 18 1 0 -1.747069 1.159499 2.097420 19 6 0 1.362539 1.232227 -0.269883 20 8 0 1.672284 2.362124 -0.054723 21 8 0 1.958284 0.158372 0.392951 22 6 0 1.504160 -1.048644 -0.140133 23 8 0 1.949700 -2.100203 0.198381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.261353 0.000000 3 C 2.974881 2.725559 0.000000 4 C 1.373063 2.976114 2.260256 0.000000 5 H 1.063304 2.506508 3.672388 2.181054 0.000000 6 H 2.181026 3.671552 2.507507 1.063314 2.641037 7 C 2.728523 1.369972 2.384649 3.058850 2.770983 8 H 3.294286 2.121930 3.343856 3.768630 2.979580 9 C 3.059874 2.384564 1.370041 2.726975 3.372677 10 H 3.770529 3.343887 2.121897 3.292084 3.919318 11 H 3.688447 3.789514 1.073986 2.636771 4.414595 12 H 2.638067 1.073977 3.789431 3.689660 2.584274 13 C 3.252292 2.560309 1.518876 2.906515 4.105783 14 H 3.464346 3.329456 2.160799 2.964176 4.458006 15 H 4.295457 3.243758 2.095304 3.920827 5.086935 16 C 2.906490 1.518744 2.560466 3.255603 3.569898 17 H 2.965258 2.160275 3.331232 3.471183 3.697050 18 H 3.921255 2.095291 3.242347 4.297846 4.465262 19 C 1.481396 2.836116 3.775551 2.310187 2.211016 20 O 2.435926 3.307473 4.807335 3.475913 2.813737 21 O 2.308202 3.618413 3.612912 2.308024 3.279072 22 C 2.310368 3.780458 2.832992 1.481386 3.306472 23 O 3.476014 4.813118 3.305549 2.435875 4.443019 6 7 8 9 10 6 H 0.000000 7 C 3.369232 0.000000 8 H 3.913799 1.073148 0.000000 9 C 2.768713 1.397669 2.139296 0.000000 10 H 2.976130 2.139314 2.450492 1.073150 0.000000 11 H 2.586694 3.358163 4.226107 2.122447 2.446702 12 H 4.413043 2.122393 2.446795 3.358103 4.226209 13 C 3.571901 2.901672 3.973595 2.498075 3.459534 14 H 3.699661 3.829223 4.896995 3.372279 4.267478 15 H 4.466799 3.418813 4.439618 2.922679 3.767376 16 C 4.108434 2.497725 3.459240 2.901186 3.973067 17 H 4.464298 3.372120 4.267076 3.829912 4.897835 18 H 5.088033 2.921176 3.766095 3.416287 4.436654 19 C 3.306643 3.788709 4.457034 4.188256 5.045308 20 O 4.443462 4.453471 5.003792 5.106549 5.998872 21 O 3.279044 4.445558 5.287961 4.443483 5.285094 22 C 2.210811 4.189132 5.045480 3.786510 4.452956 23 O 2.813186 5.107366 5.998239 4.450942 4.998042 11 12 13 14 15 11 H 0.000000 12 H 4.845488 0.000000 13 C 2.211167 3.527283 0.000000 14 H 2.496532 4.199835 1.078991 0.000000 15 H 2.567951 4.182884 1.084767 1.730720 0.000000 16 C 3.527558 2.211140 1.558874 2.199350 2.163553 17 H 4.202181 2.495141 2.199762 2.356684 2.879371 18 H 4.181339 2.569089 2.163631 2.880253 2.248026 19 C 4.462478 2.977887 3.469218 3.350809 4.515060 20 O 5.572483 3.067737 4.305522 4.206952 5.271530 21 O 4.034887 4.043171 3.182160 2.651272 4.193223 22 C 2.971796 4.468522 2.914769 2.424269 3.907506 23 O 3.061649 5.579346 3.408346 2.689615 4.217055 16 17 18 19 20 16 C 0.000000 17 H 1.079039 0.000000 18 H 1.084788 1.730745 0.000000 19 C 2.914229 2.425146 3.908846 0.000000 20 O 3.403974 2.683235 4.215447 1.191177 0.000000 21 O 3.187444 2.662384 4.199656 1.395502 2.266877 22 C 3.476988 3.364384 4.522503 2.288944 3.415977 23 O 4.315999 4.223999 5.281866 3.416009 4.478101 21 22 23 21 O 0.000000 22 C 1.395456 0.000000 23 O 2.266957 1.191165 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 0.384632 0.685579 -1.144288 2 6 0 -1.376790 1.360476 0.102958 3 6 0 -1.366748 -1.365050 0.111699 4 6 0 0.387222 -0.687480 -1.142591 5 1 0 0.073954 1.318024 -1.940598 6 1 0 0.078282 -1.323008 -1.937133 7 6 0 -2.299863 0.690742 -0.656131 8 1 0 -2.856273 1.212602 -1.410927 9 6 0 -2.295055 -0.706910 -0.651261 10 1 0 -2.848133 -1.237861 -1.402158 11 1 0 -1.233191 -2.424946 0.001103 12 1 0 -1.250496 2.420486 -0.014751 13 6 0 -0.936089 -0.775731 1.443698 14 1 0 0.018013 -1.168931 1.758827 15 1 0 -1.662060 -1.121595 2.171753 16 6 0 -0.943477 0.783119 1.439177 17 1 0 0.006157 1.187717 1.753533 18 1 0 -1.674142 1.126385 2.163790 19 6 0 1.434308 1.146502 -0.206064 20 8 0 1.810851 2.242120 0.070956 21 8 0 1.964972 0.003629 0.393654 22 6 0 1.439713 -1.142435 -0.204625 23 8 0 1.821773 -2.235967 0.073030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2021564 0.9015504 0.6870292 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3987044795 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (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) (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) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.603590492 A.U. after 13 cycles Convg = 0.5790D-08 -V/T = 2.0019 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 0.000012839 0.000014811 0.000011489 2 6 -0.000030880 0.000019698 -0.000001039 3 6 -0.000019147 -0.000029973 0.000005570 4 6 0.000035494 -0.000014113 0.000022720 5 1 0.000000714 0.000005000 0.000003473 6 1 -0.000005363 0.000003058 0.000000572 7 6 0.000009799 -0.000035942 -0.000005068 8 1 -0.000001671 0.000000641 0.000003015 9 6 0.000009218 0.000035544 -0.000010585 10 1 -0.000001682 -0.000000529 0.000003288 11 1 -0.000014548 -0.000000127 -0.000004410 12 1 -0.000012397 -0.000002057 -0.000007177 13 6 -0.000018865 0.000007523 0.000053803 14 1 -0.000016719 0.000036495 -0.000044302 15 1 -0.000020113 0.000018752 0.000001746 16 6 -0.000010788 0.000033630 0.000054108 17 1 -0.000003863 -0.000083301 -0.000023276 18 1 -0.000020934 -0.000023861 -0.000002656 19 6 -0.000028636 0.000035418 -0.000025918 20 8 0.000009735 0.000001927 -0.000003325 21 8 0.000138284 -0.000005575 -0.000032100 22 6 -0.000016093 -0.000021521 -0.000006601 23 8 0.000005617 0.000004504 0.000006675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138284 RMS 0.000027656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000082181 RMS 0.000024112 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.04840 0.00116 0.00403 0.00869 0.01145 Eigenvalues --- 0.01573 0.01676 0.01815 0.02103 0.02112 Eigenvalues --- 0.02463 0.02963 0.03136 0.03758 0.03825 Eigenvalues --- 0.03960 0.04593 0.04752 0.04991 0.05103 Eigenvalues --- 0.05324 0.05495 0.05940 0.06111 0.07003 Eigenvalues --- 0.07792 0.08431 0.08820 0.09701 0.10473 Eigenvalues --- 0.11712 0.13027 0.13929 0.14162 0.14219 Eigenvalues --- 0.16202 0.16841 0.20901 0.21739 0.25311 Eigenvalues --- 0.26010 0.26846 0.27869 0.29281 0.29986 Eigenvalues --- 0.35469 0.36514 0.36532 0.36969 0.38085 Eigenvalues --- 0.38632 0.39162 0.39655 0.39737 0.39803 Eigenvalues --- 0.39831 0.42490 0.42672 0.47214 0.48065 Eigenvalues --- 0.50934 1.01690 1.03160 Eigenvectors required to have negative eigenvalues: R1 R8 D15 R2 R15 1 -0.57179 -0.56994 -0.14438 0.13208 -0.12961 D17 D30 D53 D60 D34 1 0.12853 -0.12773 0.12503 -0.11915 0.11861 RFO step: Lambda0=3.291085070D-08 Lambda=-1.40471583D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185057 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27334 0.00007 0.00000 -0.00063 -0.00063 4.27271 R2 2.59471 0.00005 0.00000 0.00012 0.00012 2.59484 R3 2.00935 0.00000 0.00000 0.00001 0.00001 2.00936 R4 2.79943 0.00002 0.00000 0.00005 0.00005 2.79948 R5 2.58887 0.00000 0.00000 0.00009 0.00009 2.58896 R6 2.02952 0.00000 0.00000 0.00000 0.00000 2.02952 R7 2.87001 0.00002 0.00000 0.00010 0.00010 2.87011 R8 4.27126 0.00007 0.00000 0.00037 0.00037 4.27163 R9 2.58900 -0.00001 0.00000 0.00001 0.00001 2.58901 R10 2.02954 0.00000 0.00000 -0.00001 -0.00001 2.02953 R11 2.87026 0.00000 0.00000 -0.00006 -0.00006 2.87020 R12 2.00937 0.00000 0.00000 0.00000 0.00000 2.00937 R13 2.79941 0.00003 0.00000 0.00012 0.00012 2.79953 R14 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R15 2.64121 -0.00004 0.00000 -0.00014 -0.00014 2.64107 R16 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R17 2.03900 -0.00004 0.00000 -0.00001 -0.00001 2.03898 R18 2.04991 0.00001 0.00000 0.00001 0.00001 2.04992 R19 2.94584 -0.00005 0.00000 -0.00010 -0.00010 2.94575 R20 2.03909 -0.00005 0.00000 -0.00012 -0.00012 2.03897 R21 2.04995 0.00001 0.00000 -0.00002 -0.00002 2.04993 R22 2.25100 0.00000 0.00000 -0.00002 -0.00002 2.25098 R23 2.63712 0.00004 0.00000 0.00008 0.00008 2.63720 R24 2.63703 0.00002 0.00000 0.00007 0.00007 2.63710 R25 2.25098 0.00000 0.00000 0.00000 0.00000 2.25098 A1 1.87469 -0.00002 0.00000 -0.00010 -0.00011 1.87458 A2 1.57875 -0.00003 0.00000 0.00032 0.00032 1.57907 A3 1.68077 0.00008 0.00000 0.00049 0.00049 1.68126 A4 2.20964 0.00002 0.00000 -0.00010 -0.00010 2.20954 A5 1.88496 -0.00001 0.00000 0.00009 0.00009 1.88505 A6 2.09010 -0.00002 0.00000 -0.00033 -0.00033 2.08977 A7 1.64418 -0.00002 0.00000 -0.00027 -0.00027 1.64391 A8 1.71380 -0.00002 0.00000 0.00014 0.00015 1.71395 A9 1.72093 0.00004 0.00000 0.00012 0.00012 1.72105 A10 2.09557 0.00000 0.00000 -0.00012 -0.00012 2.09545 A11 2.08736 -0.00002 0.00000 0.00010 0.00010 2.08746 A12 2.02427 0.00002 0.00000 0.00002 0.00002 2.02429 A13 1.64362 -0.00002 0.00000 0.00030 0.00030 1.64392 A14 1.71348 -0.00001 0.00000 0.00030 0.00030 1.71378 A15 1.72169 0.00004 0.00000 -0.00036 -0.00036 1.72133 A16 2.09554 0.00000 0.00000 -0.00011 -0.00011 2.09543 A17 2.08760 -0.00002 0.00000 -0.00015 -0.00015 2.08745 A18 2.02412 0.00001 0.00000 0.00016 0.00016 2.02428 A19 1.87444 -0.00001 0.00000 0.00013 0.00012 1.87456 A20 2.20957 0.00001 0.00000 -0.00007 -0.00007 2.20950 A21 1.88519 -0.00001 0.00000 -0.00011 -0.00011 1.88508 A22 1.58082 -0.00004 0.00000 -0.00116 -0.00116 1.57966 A23 1.67891 0.00008 0.00000 0.00199 0.00199 1.68090 A24 2.08977 -0.00001 0.00000 -0.00014 -0.00014 2.08963 A25 2.09594 0.00000 0.00000 -0.00009 -0.00009 2.09585 A26 2.07672 0.00001 0.00000 0.00007 0.00007 2.07678 A27 2.08348 0.00000 0.00000 0.00003 0.00003 2.08351 A28 2.07675 0.00001 0.00000 0.00002 0.00002 2.07678 A29 2.09578 0.00000 0.00000 0.00004 0.00004 2.09582 A30 2.08351 0.00000 0.00000 0.00001 0.00001 2.08352 A31 1.94491 0.00000 0.00000 -0.00041 -0.00041 1.94451 A32 1.84951 0.00000 0.00000 0.00023 0.00023 1.84974 A33 1.96503 0.00001 0.00000 0.00004 0.00004 1.96507 A34 1.85414 0.00002 0.00000 0.00036 0.00036 1.85450 A35 1.94921 -0.00002 0.00000 -0.00020 -0.00020 1.94901 A36 1.89400 -0.00001 0.00000 0.00004 0.00004 1.89404 A37 1.96498 0.00000 0.00000 0.00003 0.00003 1.96501 A38 1.94429 0.00002 0.00000 0.00011 0.00011 1.94440 A39 1.84963 0.00000 0.00000 0.00018 0.00018 1.84980 A40 1.94974 -0.00004 0.00000 -0.00067 -0.00067 1.94907 A41 1.89408 -0.00001 0.00000 0.00002 0.00002 1.89411 A42 1.85410 0.00002 0.00000 0.00040 0.00040 1.85449 A43 2.28823 -0.00001 0.00000 -0.00004 -0.00004 2.28819 A44 1.86169 0.00002 0.00000 0.00004 0.00004 1.86173 A45 2.13308 -0.00001 0.00000 0.00001 0.00001 2.13309 A46 1.92327 -0.00002 0.00000 0.00000 0.00000 1.92328 A47 1.86154 0.00002 0.00000 0.00017 0.00017 1.86170 A48 2.28818 0.00000 0.00000 -0.00004 -0.00004 2.28813 A49 2.13329 -0.00002 0.00000 -0.00012 -0.00012 2.13317 D1 -1.00661 -0.00001 0.00000 -0.00227 -0.00227 -1.00888 D2 -3.12208 0.00000 0.00000 -0.00212 -0.00212 -3.12420 D3 1.10167 -0.00002 0.00000 -0.00220 -0.00220 1.09947 D4 1.24241 0.00000 0.00000 -0.00228 -0.00228 1.24013 D5 -0.87305 0.00001 0.00000 -0.00212 -0.00212 -0.87518 D6 -2.93249 -0.00002 0.00000 -0.00221 -0.00221 -2.93470 D7 -2.94617 -0.00003 0.00000 -0.00253 -0.00253 -2.94870 D8 1.22156 -0.00002 0.00000 -0.00238 -0.00238 1.21918 D9 -0.83788 -0.00004 0.00000 -0.00247 -0.00247 -0.84035 D10 -0.00335 0.00001 0.00000 0.00261 0.00261 -0.00074 D11 1.81578 -0.00005 0.00000 0.00112 0.00112 1.81689 D12 -1.79677 -0.00007 0.00000 0.00037 0.00037 -1.79640 D13 -1.81992 0.00005 0.00000 0.00232 0.00232 -1.81760 D14 -0.00080 0.00000 0.00000 0.00083 0.00083 0.00003 D15 2.66984 -0.00003 0.00000 0.00008 0.00008 2.66992 D16 1.79217 0.00008 0.00000 0.00315 0.00315 1.79533 D17 -2.67189 0.00003 0.00000 0.00166 0.00166 -2.67023 D18 -0.00125 0.00000 0.00000 0.00091 0.00091 -0.00034 D19 -1.26047 -0.00001 0.00000 -0.00010 -0.00010 -1.26057 D20 1.86061 0.00003 0.00000 0.00018 0.00018 1.86079 D21 3.09176 -0.00002 0.00000 -0.00020 -0.00020 3.09156 D22 -0.07035 0.00002 0.00000 0.00008 0.00008 -0.07026 D23 0.38272 0.00000 0.00000 0.00051 0.00051 0.38323 D24 -2.77938 0.00004 0.00000 0.00079 0.00079 -2.77859 D25 -1.71535 0.00002 0.00000 0.00008 0.00008 -1.71527 D26 1.17699 0.00003 0.00000 0.00013 0.00013 1.17712 D27 0.06466 -0.00001 0.00000 0.00006 0.00006 0.06472 D28 2.95699 0.00000 0.00000 0.00011 0.00011 2.95710 D29 2.78113 -0.00001 0.00000 0.00008 0.00008 2.78121 D30 -0.60972 -0.00001 0.00000 0.00013 0.00013 -0.60959 D31 -1.16786 0.00001 0.00000 -0.00115 -0.00115 -1.16900 D32 1.03814 -0.00003 0.00000 -0.00193 -0.00193 1.03621 D33 3.04732 0.00001 0.00000 -0.00130 -0.00130 3.04602 D34 0.57499 0.00001 0.00000 -0.00137 -0.00137 0.57362 D35 2.78099 -0.00003 0.00000 -0.00216 -0.00216 2.77883 D36 -1.49302 0.00001 0.00000 -0.00153 -0.00153 -1.49454 D37 -2.97491 -0.00001 0.00000 -0.00138 -0.00138 -2.97630 D38 -0.76892 -0.00004 0.00000 -0.00217 -0.00217 -0.77109 D39 1.24026 0.00000 0.00000 -0.00154 -0.00154 1.23872 D40 1.01258 0.00000 0.00000 -0.00238 -0.00238 1.01020 D41 -1.23715 0.00000 0.00000 -0.00186 -0.00186 -1.23901 D42 2.95162 0.00002 0.00000 -0.00172 -0.00172 2.94990 D43 3.12784 -0.00001 0.00000 -0.00238 -0.00238 3.12547 D44 0.87811 0.00000 0.00000 -0.00186 -0.00186 0.87625 D45 -1.21631 0.00001 0.00000 -0.00172 -0.00172 -1.21802 D46 -1.09596 0.00001 0.00000 -0.00223 -0.00223 -1.09818 D47 2.93749 0.00002 0.00000 -0.00171 -0.00171 2.93578 D48 0.84308 0.00003 0.00000 -0.00156 -0.00156 0.84151 D49 -1.17754 -0.00002 0.00000 0.00019 0.00019 -1.17735 D50 1.71438 -0.00002 0.00000 0.00051 0.00051 1.71488 D51 -2.95681 0.00000 0.00000 -0.00032 -0.00032 -2.95714 D52 -0.06490 0.00000 0.00000 -0.00001 -0.00001 -0.06490 D53 0.60976 0.00001 0.00000 -0.00008 -0.00008 0.60968 D54 -2.78151 0.00002 0.00000 0.00024 0.00024 -2.78127 D55 -1.03501 0.00001 0.00000 -0.00050 -0.00050 -1.03551 D56 -3.04450 -0.00002 0.00000 -0.00084 -0.00084 -3.04534 D57 1.17082 -0.00001 0.00000 -0.00106 -0.00106 1.16976 D58 -2.77772 0.00001 0.00000 -0.00060 -0.00060 -2.77832 D59 1.49598 -0.00001 0.00000 -0.00094 -0.00094 1.49504 D60 -0.57188 -0.00001 0.00000 -0.00116 -0.00116 -0.57305 D61 0.77203 0.00002 0.00000 -0.00030 -0.00030 0.77173 D62 -1.23745 0.00000 0.00000 -0.00065 -0.00065 -1.23810 D63 2.97787 0.00000 0.00000 -0.00087 -0.00087 2.97700 D64 0.07241 -0.00002 0.00000 -0.00159 -0.00159 0.07082 D65 -3.08966 0.00001 0.00000 -0.00129 -0.00129 -3.09095 D66 -1.85761 -0.00004 0.00000 -0.00247 -0.00247 -1.86008 D67 1.26351 0.00000 0.00000 -0.00217 -0.00217 1.26133 D68 2.78110 -0.00004 0.00000 -0.00226 -0.00226 2.77884 D69 -0.38097 -0.00001 0.00000 -0.00196 -0.00196 -0.38293 D70 -0.00084 0.00000 0.00000 0.00060 0.00060 -0.00024 D71 -2.89454 0.00000 0.00000 0.00028 0.00028 -2.89426 D72 2.89330 0.00001 0.00000 0.00063 0.00063 2.89393 D73 -0.00040 0.00000 0.00000 0.00031 0.00031 -0.00008 D74 -0.00213 0.00000 0.00000 0.00173 0.00173 -0.00041 D75 -2.20520 0.00000 0.00000 0.00209 0.00209 -2.20311 D76 2.03962 0.00000 0.00000 0.00198 0.00198 2.04160 D77 2.20139 -0.00001 0.00000 0.00105 0.00105 2.20244 D78 -0.00167 -0.00001 0.00000 0.00141 0.00141 -0.00026 D79 -2.04004 -0.00001 0.00000 0.00130 0.00130 -2.03874 D80 -2.04373 0.00000 0.00000 0.00140 0.00140 -2.04233 D81 2.03639 0.00000 0.00000 0.00176 0.00176 2.03815 D82 -0.00197 0.00000 0.00000 0.00165 0.00165 -0.00033 D83 0.11845 -0.00003 0.00000 -0.00113 -0.00113 0.11732 D84 -3.04141 0.00000 0.00000 -0.00088 -0.00088 -3.04229 D85 -0.11918 0.00004 0.00000 0.00166 0.00166 -0.11752 D86 3.04065 0.00000 0.00000 0.00140 0.00140 3.04205 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.008214 0.001800 NO RMS Displacement 0.001851 0.001200 NO Predicted change in Energy=-6.859051D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.344817 0.657519 -1.180820 2 6 0 -1.456849 1.294945 0.027447 3 6 0 -1.286307 -1.420607 0.187680 4 6 0 0.430054 -0.710610 -1.100594 5 1 0 -0.001217 1.223475 -2.011830 6 1 0 0.162732 -1.407870 -1.857564 7 6 0 -2.336239 0.530726 -0.693385 8 1 0 -2.920038 0.976253 -1.475902 9 6 0 -2.248896 -0.861709 -0.611117 10 1 0 -2.766959 -1.465156 -1.331611 11 1 0 -1.090250 -2.475282 0.136149 12 1 0 -1.393222 2.352441 -0.148850 13 6 0 -0.896469 -0.733949 1.485147 14 1 0 0.077725 -1.052613 1.822202 15 1 0 -1.604084 -1.080439 2.230771 16 6 0 -0.994318 0.819103 1.393606 17 1 0 -0.070259 1.294409 1.684102 18 1 0 -1.745419 1.159252 2.098507 19 6 0 1.363047 1.233837 -0.272150 20 8 0 1.672440 2.364214 -0.059069 21 8 0 1.960607 0.161227 0.391156 22 6 0 1.505462 -1.046845 -0.138757 23 8 0 1.951148 -2.097734 0.201639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.261022 0.000000 3 C 2.975225 2.725616 0.000000 4 C 1.373128 2.975757 2.260451 0.000000 5 H 1.063308 2.506517 3.671577 2.181063 0.000000 6 H 2.181048 3.671719 2.506571 1.063313 2.640958 7 C 2.727954 1.370020 2.384604 3.059266 2.769572 8 H 3.293622 2.121920 3.343878 3.769546 2.977895 9 C 3.059406 2.384587 1.370045 2.727488 3.370765 10 H 3.769832 3.343887 2.121924 3.292961 3.916729 11 H 3.688939 3.789567 1.073980 2.637219 4.413685 12 H 2.637897 1.073977 3.789535 3.689503 2.585138 13 C 3.253361 2.560337 1.518846 2.906245 4.106317 14 H 3.466126 3.329728 2.160477 2.963754 4.459441 15 H 4.296239 3.243264 2.095452 3.920775 5.086931 16 C 2.906383 1.518799 2.560433 3.254211 3.570261 17 H 2.964068 2.160356 3.330069 3.467700 3.697258 18 H 3.921072 2.095465 3.243103 4.296896 4.465561 19 C 1.481424 2.836425 3.778437 2.310340 2.210839 20 O 2.435922 3.308062 4.810399 3.476038 2.813483 21 O 2.308288 3.618924 3.617465 2.308249 3.278943 22 C 2.310378 3.779800 2.835530 1.481447 3.306484 23 O 3.476048 4.811970 3.307538 2.435908 4.443153 6 7 8 9 10 6 H 0.000000 7 C 3.370211 0.000000 8 H 3.915761 1.073149 0.000000 9 C 2.769093 1.397595 2.139250 0.000000 10 H 2.977079 2.139251 2.450455 1.073149 0.000000 11 H 2.585387 3.358080 4.226101 2.122378 2.446636 12 H 4.413687 2.122368 2.446656 3.358069 4.226124 13 C 3.570685 2.901438 3.973341 2.497940 3.459410 14 H 3.697852 3.829146 4.896975 3.372039 4.267195 15 H 4.465796 3.417981 4.438597 2.922319 3.767074 16 C 4.107101 2.497889 3.459360 2.901381 3.973274 17 H 4.460941 3.371991 4.267094 3.829273 4.897133 18 H 5.087401 2.922118 3.766910 3.417577 4.438104 19 C 3.306494 3.789000 4.456477 4.189551 5.046183 20 O 4.443244 4.453487 5.002470 5.107662 5.999308 21 O 3.278896 4.446982 5.288750 4.446445 5.287999 22 C 2.210782 4.189870 5.046378 3.788483 4.455498 23 O 2.813300 5.107989 5.999333 4.452943 5.001153 11 12 13 14 15 11 H 0.000000 12 H 4.845609 0.000000 13 C 2.211241 3.527395 0.000000 14 H 2.496183 4.200372 1.078984 0.000000 15 H 2.568473 4.182311 1.084772 1.730949 0.000000 16 C 3.527517 2.211204 1.558822 2.199157 2.163544 17 H 4.200846 2.495872 2.199191 2.355734 2.879473 18 H 4.182097 2.568726 2.163594 2.879678 2.248041 19 C 4.465752 2.977163 3.473570 3.356518 4.519331 20 O 5.575957 3.066999 4.310744 4.213906 5.276800 21 O 4.040290 4.042425 3.187639 2.658298 4.199160 22 C 2.975521 4.467395 2.916203 2.425661 3.909613 23 O 3.065441 5.577787 3.408258 2.688534 4.218049 16 17 18 19 20 16 C 0.000000 17 H 1.078975 0.000000 18 H 1.084776 1.730942 0.000000 19 C 2.916147 2.425893 3.910005 0.000000 20 O 3.407232 2.687030 4.217681 1.191168 0.000000 21 O 3.188932 2.660870 4.200683 1.395544 2.266913 22 C 3.475457 3.359640 4.521111 2.289014 3.416073 23 O 4.313292 4.217868 5.279268 3.416094 4.478239 21 22 23 21 O 0.000000 22 C 1.395494 0.000000 23 O 2.266917 1.191165 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 0.385594 0.686300 -1.142709 2 6 0 -1.373861 1.362192 0.106174 3 6 0 -1.371114 -1.363422 0.108122 4 6 0 0.386295 -0.686827 -1.142225 5 1 0 0.075459 1.319791 -1.938404 6 1 0 0.076819 -1.321166 -1.937507 7 6 0 -2.298385 0.696718 -0.654982 8 1 0 -2.853277 1.222034 -1.408497 9 6 0 -2.297081 -0.700875 -0.653875 10 1 0 -2.851053 -1.228420 -1.406511 11 1 0 -1.240425 -2.423391 -0.005101 12 1 0 -1.245090 2.422215 -0.008703 13 6 0 -0.940237 -0.778578 1.441988 14 1 0 0.012317 -1.175651 1.756917 15 1 0 -1.668181 -1.123561 2.168495 16 6 0 -0.942121 0.780242 1.440972 17 1 0 0.009358 1.180081 1.755622 18 1 0 -1.671123 1.124477 2.166780 19 6 0 1.437031 1.145091 -0.205368 20 8 0 1.815429 2.239989 0.071926 21 8 0 1.967052 0.001019 0.392730 22 6 0 1.438524 -1.143922 -0.204908 23 8 0 1.818434 -2.238249 0.072566 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022508 0.9009656 0.6866382 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3004883404 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (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) (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) (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. SCF Done: E(RHF) = -605.603591238 A.U. after 10 cycles Convg = 0.9653D-08 -V/T = 2.0019 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 -0.000000334 0.000002842 0.000001984 2 6 0.000001574 0.000002089 -0.000002714 3 6 -0.000005528 -0.000000137 0.000003723 4 6 0.000005659 0.000005348 0.000000980 5 1 0.000001247 0.000001348 0.000000383 6 1 -0.000003832 0.000001252 -0.000000324 7 6 -0.000000959 -0.000001616 0.000002528 8 1 0.000000212 0.000000110 -0.000000092 9 6 0.000000966 0.000000335 -0.000004726 10 1 -0.000000746 -0.000000330 0.000000810 11 1 -0.000000438 0.000000270 0.000003113 12 1 0.000000500 -0.000000553 -0.000003331 13 6 -0.000001854 -0.000010113 0.000009088 14 1 -0.000007553 0.000003888 -0.000003954 15 1 0.000000522 -0.000001319 0.000001030 16 6 0.000001810 -0.000003958 -0.000003062 17 1 0.000004489 0.000000406 -0.000000240 18 1 -0.000002288 -0.000003294 -0.000001302 19 6 -0.000002038 0.000000238 0.000002271 20 8 0.000001698 0.000000470 -0.000001915 21 8 0.000008303 0.000005266 -0.000005105 22 6 -0.000001155 -0.000000961 -0.000002683 23 8 -0.000000258 -0.000001581 0.000003539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010113 RMS 0.000003225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010007 RMS 0.000002375 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04839 0.00112 0.00400 0.00874 0.01126 Eigenvalues --- 0.01573 0.01676 0.01815 0.02101 0.02112 Eigenvalues --- 0.02463 0.02963 0.03129 0.03758 0.03825 Eigenvalues --- 0.03961 0.04588 0.04752 0.04994 0.05091 Eigenvalues --- 0.05316 0.05495 0.05940 0.06109 0.07002 Eigenvalues --- 0.07792 0.08431 0.08819 0.09701 0.10473 Eigenvalues --- 0.11707 0.13026 0.13920 0.14161 0.14218 Eigenvalues --- 0.16201 0.16841 0.20900 0.21738 0.25311 Eigenvalues --- 0.26009 0.26845 0.27869 0.29281 0.29979 Eigenvalues --- 0.35469 0.36514 0.36531 0.36968 0.38083 Eigenvalues --- 0.38632 0.39159 0.39655 0.39737 0.39803 Eigenvalues --- 0.39831 0.42490 0.42672 0.47214 0.48064 Eigenvalues --- 0.50933 1.01690 1.03160 Eigenvectors required to have negative eigenvalues: R1 R8 D15 R2 R15 1 -0.57186 -0.56990 -0.14456 0.13210 -0.12961 D17 D30 D53 D60 D34 1 0.12826 -0.12781 0.12505 -0.11895 0.11889 RFO step: Lambda0=1.526295132D-10 Lambda=-3.50637325D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059008 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27271 0.00000 0.00000 -0.00063 -0.00063 4.27208 R2 2.59484 0.00000 0.00000 0.00000 0.00000 2.59483 R3 2.00936 0.00000 0.00000 0.00001 0.00001 2.00937 R4 2.79948 0.00000 0.00000 0.00003 0.00003 2.79952 R5 2.58896 0.00000 0.00000 0.00003 0.00003 2.58899 R6 2.02952 0.00000 0.00000 0.00000 0.00000 2.02953 R7 2.87011 0.00000 0.00000 0.00005 0.00005 2.87016 R8 4.27163 0.00001 0.00000 0.00061 0.00061 4.27224 R9 2.58901 0.00000 0.00000 -0.00002 -0.00002 2.58899 R10 2.02953 0.00000 0.00000 0.00000 0.00000 2.02952 R11 2.87020 0.00000 0.00000 -0.00005 -0.00005 2.87015 R12 2.00937 0.00000 0.00000 -0.00001 -0.00001 2.00937 R13 2.79953 0.00000 0.00000 -0.00002 -0.00002 2.79951 R14 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R15 2.64107 0.00000 0.00000 -0.00001 -0.00001 2.64107 R16 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R17 2.03898 -0.00001 0.00000 -0.00001 -0.00001 2.03897 R18 2.04992 0.00000 0.00000 0.00000 0.00000 2.04993 R19 2.94575 0.00000 0.00000 0.00001 0.00001 2.94575 R20 2.03897 0.00000 0.00000 0.00001 0.00001 2.03897 R21 2.04993 0.00000 0.00000 -0.00001 -0.00001 2.04992 R22 2.25098 0.00000 0.00000 0.00000 0.00000 2.25098 R23 2.63720 0.00000 0.00000 -0.00006 -0.00006 2.63714 R24 2.63710 0.00000 0.00000 0.00006 0.00006 2.63716 R25 2.25098 0.00000 0.00000 0.00000 0.00000 2.25098 A1 1.87458 0.00000 0.00000 -0.00001 -0.00001 1.87457 A2 1.57907 0.00000 0.00000 0.00030 0.00030 1.57937 A3 1.68126 0.00001 0.00000 -0.00012 -0.00012 1.68113 A4 2.20954 0.00000 0.00000 -0.00003 -0.00003 2.20951 A5 1.88505 0.00000 0.00000 0.00001 0.00001 1.88507 A6 2.08977 0.00000 0.00000 -0.00008 -0.00008 2.08969 A7 1.64391 0.00000 0.00000 0.00002 0.00002 1.64393 A8 1.71395 0.00000 0.00000 -0.00010 -0.00010 1.71385 A9 1.72105 0.00000 0.00000 0.00014 0.00014 1.72120 A10 2.09545 0.00000 0.00000 -0.00002 -0.00002 2.09544 A11 2.08746 0.00000 0.00000 -0.00001 -0.00001 2.08745 A12 2.02429 0.00000 0.00000 -0.00001 -0.00001 2.02428 A13 1.64392 0.00000 0.00000 0.00000 0.00000 1.64392 A14 1.71378 0.00000 0.00000 0.00010 0.00010 1.71387 A15 1.72133 0.00000 0.00000 -0.00017 -0.00017 1.72116 A16 2.09543 0.00000 0.00000 0.00001 0.00001 2.09544 A17 2.08745 0.00000 0.00000 0.00001 0.00001 2.08745 A18 2.02428 0.00000 0.00000 0.00001 0.00001 2.02428 A19 1.87456 0.00000 0.00000 0.00001 0.00001 1.87458 A20 2.20950 0.00000 0.00000 0.00001 0.00001 2.20952 A21 1.88508 0.00000 0.00000 -0.00001 -0.00001 1.88507 A22 1.57966 0.00000 0.00000 -0.00039 -0.00039 1.57928 A23 1.68090 0.00000 0.00000 0.00028 0.00028 1.68118 A24 2.08963 0.00000 0.00000 0.00007 0.00007 2.08971 A25 2.09585 0.00000 0.00000 -0.00002 -0.00002 2.09583 A26 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A27 2.08351 0.00000 0.00000 0.00000 0.00000 2.08352 A28 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A29 2.09582 0.00000 0.00000 0.00002 0.00002 2.09584 A30 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A31 1.94451 0.00000 0.00000 -0.00007 -0.00007 1.94444 A32 1.84974 0.00000 0.00000 0.00005 0.00005 1.84979 A33 1.96507 0.00000 0.00000 -0.00004 -0.00004 1.96503 A34 1.85450 0.00000 0.00000 0.00001 0.00001 1.85451 A35 1.94901 0.00000 0.00000 0.00003 0.00003 1.94904 A36 1.89404 0.00000 0.00000 0.00003 0.00003 1.89408 A37 1.96501 0.00000 0.00000 0.00004 0.00004 1.96505 A38 1.94440 0.00000 0.00000 0.00004 0.00004 1.94445 A39 1.84980 0.00000 0.00000 -0.00003 -0.00003 1.84978 A40 1.94907 0.00000 0.00000 -0.00004 -0.00004 1.94903 A41 1.89411 0.00000 0.00000 -0.00004 -0.00004 1.89407 A42 1.85449 0.00000 0.00000 0.00002 0.00002 1.85451 A43 2.28819 0.00000 0.00000 -0.00004 -0.00004 2.28816 A44 1.86173 0.00000 0.00000 -0.00001 -0.00001 1.86172 A45 2.13309 0.00000 0.00000 0.00005 0.00005 2.13314 A46 1.92328 0.00000 0.00000 0.00001 0.00001 1.92328 A47 1.86170 0.00000 0.00000 0.00002 0.00002 1.86172 A48 2.28813 0.00000 0.00000 0.00004 0.00004 2.28817 A49 2.13317 0.00000 0.00000 -0.00005 -0.00005 2.13312 D1 -1.00888 0.00000 0.00000 -0.00075 -0.00075 -1.00964 D2 -3.12420 0.00000 0.00000 -0.00072 -0.00072 -3.12492 D3 1.09947 0.00000 0.00000 -0.00073 -0.00073 1.09874 D4 1.24013 0.00000 0.00000 -0.00066 -0.00066 1.23947 D5 -0.87518 0.00000 0.00000 -0.00064 -0.00064 -0.87581 D6 -2.93470 0.00000 0.00000 -0.00064 -0.00064 -2.93534 D7 -2.94870 0.00000 0.00000 -0.00072 -0.00072 -2.94941 D8 1.21918 0.00000 0.00000 -0.00069 -0.00069 1.21849 D9 -0.84035 -0.00001 0.00000 -0.00069 -0.00069 -0.84104 D10 -0.00074 0.00000 0.00000 0.00084 0.00084 0.00011 D11 1.81689 0.00000 0.00000 0.00035 0.00035 1.81724 D12 -1.79640 -0.00001 0.00000 0.00053 0.00053 -1.79587 D13 -1.81760 0.00000 0.00000 0.00046 0.00046 -1.81714 D14 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D15 2.66992 0.00000 0.00000 0.00015 0.00015 2.67007 D16 1.79533 0.00001 0.00000 0.00071 0.00071 1.79603 D17 -2.67023 0.00000 0.00000 0.00021 0.00021 -2.67002 D18 -0.00034 0.00000 0.00000 0.00039 0.00039 0.00006 D19 -1.26057 0.00000 0.00000 -0.00035 -0.00035 -1.26092 D20 1.86079 0.00000 0.00000 -0.00031 -0.00031 1.86048 D21 3.09156 0.00000 0.00000 -0.00030 -0.00030 3.09126 D22 -0.07026 0.00000 0.00000 -0.00025 -0.00025 -0.07051 D23 0.38323 0.00000 0.00000 -0.00008 -0.00008 0.38314 D24 -2.77859 0.00000 0.00000 -0.00004 -0.00004 -2.77863 D25 -1.71527 0.00000 0.00000 0.00020 0.00020 -1.71507 D26 1.17712 0.00000 0.00000 0.00012 0.00012 1.17724 D27 0.06472 0.00000 0.00000 0.00010 0.00010 0.06481 D28 2.95710 0.00000 0.00000 0.00002 0.00002 2.95712 D29 2.78121 0.00000 0.00000 0.00002 0.00002 2.78123 D30 -0.60959 0.00000 0.00000 -0.00005 -0.00005 -0.60964 D31 -1.16900 0.00000 0.00000 -0.00045 -0.00045 -1.16945 D32 1.03621 0.00000 0.00000 -0.00043 -0.00043 1.03577 D33 3.04602 0.00000 0.00000 -0.00041 -0.00041 3.04561 D34 0.57362 0.00000 0.00000 -0.00034 -0.00034 0.57328 D35 2.77883 0.00000 0.00000 -0.00033 -0.00033 2.77851 D36 -1.49454 0.00000 0.00000 -0.00030 -0.00030 -1.49484 D37 -2.97630 0.00000 0.00000 -0.00042 -0.00042 -2.97671 D38 -0.77109 0.00000 0.00000 -0.00040 -0.00040 -0.77148 D39 1.23872 0.00000 0.00000 -0.00037 -0.00037 1.23835 D40 1.01020 0.00000 0.00000 -0.00076 -0.00076 1.00944 D41 -1.23901 0.00000 0.00000 -0.00062 -0.00062 -1.23963 D42 2.94990 0.00000 0.00000 -0.00066 -0.00066 2.94924 D43 3.12547 0.00000 0.00000 -0.00073 -0.00073 3.12474 D44 0.87625 0.00000 0.00000 -0.00059 -0.00059 0.87566 D45 -1.21802 0.00000 0.00000 -0.00063 -0.00063 -1.21866 D46 -1.09818 0.00000 0.00000 -0.00074 -0.00074 -1.09892 D47 2.93578 0.00000 0.00000 -0.00060 -0.00060 2.93518 D48 0.84151 0.00000 0.00000 -0.00064 -0.00064 0.84087 D49 -1.17735 0.00000 0.00000 0.00014 0.00014 -1.17721 D50 1.71488 0.00000 0.00000 0.00024 0.00024 1.71512 D51 -2.95714 0.00000 0.00000 0.00002 0.00002 -2.95712 D52 -0.06490 0.00000 0.00000 0.00012 0.00012 -0.06478 D53 0.60968 0.00000 0.00000 -0.00005 -0.00005 0.60963 D54 -2.78127 0.00000 0.00000 0.00005 0.00005 -2.78122 D55 -1.03551 0.00000 0.00000 -0.00039 -0.00039 -1.03590 D56 -3.04534 0.00000 0.00000 -0.00039 -0.00039 -3.04574 D57 1.16976 0.00000 0.00000 -0.00044 -0.00044 1.16932 D58 -2.77832 0.00000 0.00000 -0.00029 -0.00029 -2.77861 D59 1.49504 0.00000 0.00000 -0.00029 -0.00029 1.49474 D60 -0.57305 0.00000 0.00000 -0.00034 -0.00034 -0.57339 D61 0.77173 0.00000 0.00000 -0.00036 -0.00036 0.77137 D62 -1.23810 0.00000 0.00000 -0.00037 -0.00037 -1.23847 D63 2.97700 0.00000 0.00000 -0.00042 -0.00042 2.97658 D64 0.07082 0.00000 0.00000 -0.00040 -0.00040 0.07042 D65 -3.09095 0.00000 0.00000 -0.00041 -0.00041 -3.09136 D66 -1.86008 -0.00001 0.00000 -0.00052 -0.00052 -1.86060 D67 1.26133 0.00000 0.00000 -0.00053 -0.00053 1.26080 D68 2.77884 0.00000 0.00000 -0.00024 -0.00024 2.77860 D69 -0.38293 0.00000 0.00000 -0.00026 -0.00026 -0.38318 D70 -0.00024 0.00000 0.00000 0.00028 0.00028 0.00004 D71 -2.89426 0.00000 0.00000 0.00018 0.00018 -2.89408 D72 2.89393 0.00000 0.00000 0.00020 0.00020 2.89413 D73 -0.00008 0.00000 0.00000 0.00010 0.00010 0.00002 D74 -0.00041 0.00000 0.00000 0.00049 0.00049 0.00008 D75 -2.20311 0.00000 0.00000 0.00042 0.00042 -2.20269 D76 2.04160 0.00000 0.00000 0.00045 0.00045 2.04204 D77 2.20244 0.00000 0.00000 0.00038 0.00038 2.20282 D78 -0.00026 0.00000 0.00000 0.00032 0.00032 0.00006 D79 -2.03874 0.00000 0.00000 0.00034 0.00034 -2.03840 D80 -2.04233 0.00000 0.00000 0.00043 0.00043 -2.04190 D81 2.03815 0.00000 0.00000 0.00037 0.00037 2.03852 D82 -0.00033 0.00000 0.00000 0.00039 0.00039 0.00007 D83 0.11732 0.00000 0.00000 -0.00001 -0.00001 0.11731 D84 -3.04229 0.00000 0.00000 0.00003 0.00003 -3.04226 D85 -0.11752 0.00000 0.00000 0.00024 0.00024 -0.11728 D86 3.04205 0.00000 0.00000 0.00025 0.00025 3.04230 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002490 0.001800 NO RMS Displacement 0.000590 0.001200 YES Predicted change in Energy=-1.745546D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.344633 0.657507 -1.180994 2 6 0 -1.456454 1.294784 0.027586 3 6 0 -1.286720 -1.420833 0.187565 4 6 0 0.430241 -0.710573 -1.100327 5 1 0 -0.001569 1.223075 -2.012203 6 1 0 0.163075 -1.408160 -1.857046 7 6 0 -2.336115 0.530877 -0.693278 8 1 0 -2.919855 0.976674 -1.475685 9 6 0 -2.249065 -0.861588 -0.611264 10 1 0 -2.767215 -1.464795 -1.331895 11 1 0 -1.090848 -2.475532 0.135856 12 1 0 -1.392641 2.352300 -0.148531 13 6 0 -0.896889 -0.734492 1.485169 14 1 0 0.077063 -1.053702 1.822384 15 1 0 -1.604847 -1.080671 2.230616 16 6 0 -0.993905 0.818618 1.393656 17 1 0 -0.069528 1.293383 1.684035 18 1 0 -1.744710 1.159129 2.098692 19 6 0 1.362951 1.234419 -0.272774 20 8 0 1.672247 2.364952 -0.060387 21 8 0 1.960717 0.162237 0.390976 22 6 0 1.505608 -1.046186 -0.138244 23 8 0 1.951327 -2.096837 0.202850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.260686 0.000000 3 C 2.975528 2.725615 0.000000 4 C 1.373127 2.975443 2.260772 0.000000 5 H 1.063311 2.506506 3.671627 2.181049 0.000000 6 H 2.181052 3.671596 2.506491 1.063311 2.640943 7 C 2.727693 1.370037 2.384594 3.059348 2.769260 8 H 3.293264 2.121924 3.343886 3.769727 2.977407 9 C 3.059331 2.384596 1.370033 2.727759 3.370413 10 H 3.769686 3.343884 2.121923 3.293357 3.916154 11 H 3.689259 3.789548 1.073978 2.637602 4.413659 12 H 2.637503 1.073979 3.789553 3.689174 2.585247 13 C 3.253839 2.560395 1.518818 2.906310 4.106736 14 H 3.467004 3.329919 2.160399 2.963902 4.460264 15 H 4.296606 3.243169 2.095465 3.920936 5.087167 16 C 2.906280 1.518826 2.560378 3.253700 3.570461 17 H 2.963825 2.160414 3.329857 3.466739 3.697531 18 H 3.920883 2.095465 3.243203 4.296501 4.465657 19 C 1.481440 2.836002 3.779290 2.310365 2.210805 20 O 2.435917 3.307835 4.811355 3.476048 2.813384 21 O 2.308270 3.618255 3.618472 2.308276 3.278905 22 C 2.310360 3.779080 2.836125 1.481436 3.306486 23 O 3.476048 4.811111 3.307894 2.435919 4.443207 6 7 8 9 10 6 H 0.000000 7 C 3.370485 0.000000 8 H 3.916290 1.073149 0.000000 9 C 2.769319 1.397592 2.139250 0.000000 10 H 2.977514 2.139250 2.450459 1.073149 0.000000 11 H 2.585201 3.358072 4.226116 2.122374 2.446648 12 H 4.413653 2.122374 2.446643 3.358073 4.226112 13 C 3.570400 2.901407 3.973303 2.497912 3.459381 14 H 3.697465 3.829213 4.897061 3.372006 4.267129 15 H 4.465622 3.417748 4.438309 2.922208 3.766981 16 C 4.106605 2.497922 3.459390 2.901417 3.973315 17 H 4.460010 3.372009 4.267141 3.829188 4.897030 18 H 5.087090 2.922252 3.767018 3.417826 4.438404 19 C 3.306485 3.788784 4.455991 4.189807 5.046362 20 O 4.443193 4.453240 5.001778 5.107907 5.999377 21 O 3.278913 4.446826 5.288451 4.446905 5.288560 22 C 2.210814 4.189752 5.046328 3.788851 4.456125 23 O 2.813414 5.107846 5.999364 4.453304 5.001956 11 12 13 14 15 11 H 0.000000 12 H 4.845608 0.000000 13 C 2.211218 3.527468 0.000000 14 H 2.495996 4.200641 1.078977 0.000000 15 H 2.568629 4.182184 1.084774 1.730954 0.000000 16 C 3.527447 2.211224 1.558826 2.199173 2.163574 17 H 4.200556 2.496043 2.199171 2.355724 2.879599 18 H 4.182227 2.568584 2.163565 2.879553 2.248037 19 C 4.466749 2.976304 3.474745 3.358377 4.520446 20 O 5.577051 3.066181 4.312281 4.216235 5.278292 21 O 4.041654 4.041343 3.188620 2.659998 4.200279 22 C 2.976532 4.466504 2.916268 2.425873 3.909938 23 O 3.066387 5.576774 3.407736 2.687730 4.217915 16 17 18 19 20 16 C 0.000000 17 H 1.078979 0.000000 18 H 1.084773 1.730954 0.000000 19 C 2.916273 2.425814 3.909869 0.000000 20 O 3.407896 2.687945 4.217965 1.191167 0.000000 21 O 3.188415 2.659584 4.200033 1.395515 2.266914 22 C 3.474446 3.357877 4.520162 2.289019 3.416094 23 O 4.311877 4.215609 5.277900 3.416090 4.478253 21 22 23 21 O 0.000000 22 C 1.395524 0.000000 23 O 2.266914 1.191167 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 -0.386002 -0.686607 -1.142369 2 6 0 1.372316 -1.362908 0.107287 3 6 0 1.372743 1.362707 0.106988 4 6 0 -0.385886 0.686520 -1.142447 5 1 0 -0.076235 -1.320583 -1.937825 6 1 0 -0.076005 1.320360 -1.937965 7 6 0 2.297656 -0.699122 -0.654379 8 1 0 2.852007 -1.225728 -1.407394 9 6 0 2.297858 0.698469 -0.654550 10 1 0 2.852350 1.224731 -1.407700 11 1 0 1.243157 2.422708 -0.007187 12 1 0 1.242437 -2.422900 -0.006634 13 6 0 0.941404 0.779536 1.441405 14 1 0 -0.010525 1.178202 1.756185 15 1 0 1.669979 1.124077 2.167493 16 6 0 0.941101 -0.779290 1.441556 17 1 0 -0.011003 -1.177522 1.756361 18 1 0 1.669497 -1.123961 2.167762 19 6 0 -1.437949 -1.144413 -0.205093 20 8 0 -1.817205 -2.238983 0.072323 21 8 0 -1.967201 0.000167 0.392644 22 6 0 -1.437701 1.144606 -0.205166 23 8 0 -1.816708 2.239269 0.072223 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022578 0.9009313 0.6866140 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2946721987 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (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) (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) (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. SCF Done: E(RHF) = -605.603591254 A.U. after 17 cycles Convg = 0.4034D-08 -V/T = 2.0019 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 0.000000847 0.000000434 -0.000000786 2 6 -0.000000969 -0.000000358 0.000000816 3 6 0.000000306 -0.000000377 -0.000000098 4 6 -0.000000147 -0.000002236 0.000000315 5 1 -0.000000603 -0.000000117 0.000000269 6 1 0.000000550 -0.000000057 0.000000152 7 6 0.000000309 0.000000482 -0.000000319 8 1 -0.000000075 0.000000059 0.000000042 9 6 0.000000102 -0.000000254 0.000000649 10 1 0.000000101 0.000000005 -0.000000101 11 1 -0.000000255 -0.000000097 -0.000000536 12 1 -0.000000116 0.000000138 0.000000481 13 6 0.000000173 0.000001045 -0.000000998 14 1 0.000000856 0.000000150 -0.000000297 15 1 -0.000000356 0.000000297 -0.000000289 16 6 -0.000001002 0.000002269 0.000001434 17 1 -0.000001086 -0.000001612 -0.000000224 18 1 -0.000000020 0.000000526 -0.000000097 19 6 -0.000000486 0.000000347 -0.000000752 20 8 -0.000000116 0.000000019 0.000000437 21 8 0.000001798 -0.000001177 0.000000099 22 6 0.000000174 0.000000241 0.000000257 23 8 0.000000013 0.000000273 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002269 RMS 0.000000689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001824 RMS 0.000000469 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04839 0.00115 0.00396 0.00877 0.01111 Eigenvalues --- 0.01573 0.01675 0.01815 0.02099 0.02112 Eigenvalues --- 0.02464 0.02964 0.03123 0.03759 0.03825 Eigenvalues --- 0.03961 0.04583 0.04752 0.04994 0.05079 Eigenvalues --- 0.05310 0.05495 0.05940 0.06107 0.07001 Eigenvalues --- 0.07794 0.08432 0.08819 0.09701 0.10473 Eigenvalues --- 0.11703 0.13026 0.13910 0.14161 0.14217 Eigenvalues --- 0.16200 0.16839 0.20900 0.21737 0.25311 Eigenvalues --- 0.26007 0.26845 0.27869 0.29280 0.29973 Eigenvalues --- 0.35469 0.36514 0.36530 0.36967 0.38081 Eigenvalues --- 0.38632 0.39155 0.39655 0.39736 0.39803 Eigenvalues --- 0.39831 0.42490 0.42672 0.47214 0.48063 Eigenvalues --- 0.50933 1.01690 1.03160 Eigenvectors required to have negative eigenvalues: R1 R8 D15 R2 R15 1 0.57124 0.57056 0.14457 -0.13211 0.12959 D17 D30 D53 D34 D60 1 -0.12823 0.12774 -0.12516 -0.11896 0.11892 RFO step: Lambda0=9.845898402D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27208 0.00000 0.00000 0.00008 0.00008 4.27216 R2 2.59483 0.00000 0.00000 0.00000 0.00000 2.59484 R3 2.00937 0.00000 0.00000 0.00000 0.00000 2.00937 R4 2.79952 0.00000 0.00000 0.00000 0.00000 2.79951 R5 2.58899 0.00000 0.00000 0.00000 0.00000 2.58899 R6 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 R7 2.87016 0.00000 0.00000 -0.00001 -0.00001 2.87016 R8 4.27224 0.00000 0.00000 -0.00009 -0.00009 4.27215 R9 2.58899 0.00000 0.00000 0.00000 0.00000 2.58899 R10 2.02952 0.00000 0.00000 0.00000 0.00000 2.02953 R11 2.87015 0.00000 0.00000 0.00001 0.00001 2.87016 R12 2.00937 0.00000 0.00000 0.00000 0.00000 2.00937 R13 2.79951 0.00000 0.00000 0.00001 0.00001 2.79951 R14 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R15 2.64107 0.00000 0.00000 0.00000 0.00000 2.64107 R16 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R17 2.03897 0.00000 0.00000 0.00000 0.00000 2.03897 R18 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R19 2.94575 0.00000 0.00000 0.00000 0.00000 2.94575 R20 2.03897 0.00000 0.00000 0.00000 0.00000 2.03897 R21 2.04992 0.00000 0.00000 0.00000 0.00000 2.04993 R22 2.25098 0.00000 0.00000 0.00000 0.00000 2.25098 R23 2.63714 0.00000 0.00000 0.00001 0.00001 2.63715 R24 2.63716 0.00000 0.00000 -0.00001 -0.00001 2.63715 R25 2.25098 0.00000 0.00000 0.00000 0.00000 2.25098 A1 1.87457 0.00000 0.00000 0.00000 0.00000 1.87457 A2 1.57937 0.00000 0.00000 -0.00005 -0.00005 1.57932 A3 1.68113 0.00000 0.00000 0.00003 0.00003 1.68117 A4 2.20951 0.00000 0.00000 0.00000 0.00000 2.20951 A5 1.88507 0.00000 0.00000 0.00000 0.00000 1.88507 A6 2.08969 0.00000 0.00000 0.00001 0.00001 2.08969 A7 1.64393 0.00000 0.00000 0.00000 0.00000 1.64392 A8 1.71385 0.00000 0.00000 0.00001 0.00001 1.71387 A9 1.72120 0.00000 0.00000 -0.00002 -0.00002 1.72118 A10 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A11 2.08745 0.00000 0.00000 0.00000 0.00000 2.08745 A12 2.02428 0.00000 0.00000 0.00000 0.00000 2.02428 A13 1.64392 0.00000 0.00000 0.00000 0.00000 1.64393 A14 1.71387 0.00000 0.00000 -0.00001 -0.00001 1.71387 A15 1.72116 0.00000 0.00000 0.00002 0.00002 1.72118 A16 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A17 2.08745 0.00000 0.00000 0.00000 0.00000 2.08745 A18 2.02428 0.00000 0.00000 0.00000 0.00000 2.02428 A19 1.87458 0.00000 0.00000 0.00000 0.00000 1.87457 A20 2.20952 0.00000 0.00000 0.00000 0.00000 2.20951 A21 1.88507 0.00000 0.00000 0.00000 0.00000 1.88507 A22 1.57928 0.00000 0.00000 0.00004 0.00004 1.57932 A23 1.68118 0.00000 0.00000 -0.00001 -0.00001 1.68117 A24 2.08971 0.00000 0.00000 -0.00001 -0.00001 2.08969 A25 2.09583 0.00000 0.00000 0.00000 0.00000 2.09583 A26 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A27 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A28 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A29 2.09584 0.00000 0.00000 0.00000 0.00000 2.09583 A30 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A31 1.94444 0.00000 0.00000 0.00000 0.00000 1.94444 A32 1.84979 0.00000 0.00000 0.00000 0.00000 1.84978 A33 1.96503 0.00000 0.00000 0.00001 0.00001 1.96504 A34 1.85451 0.00000 0.00000 0.00000 0.00000 1.85452 A35 1.94904 0.00000 0.00000 -0.00001 -0.00001 1.94903 A36 1.89408 0.00000 0.00000 0.00000 0.00000 1.89408 A37 1.96505 0.00000 0.00000 -0.00001 -0.00001 1.96504 A38 1.94445 0.00000 0.00000 -0.00001 -0.00001 1.94444 A39 1.84978 0.00000 0.00000 0.00001 0.00001 1.84978 A40 1.94903 0.00000 0.00000 -0.00001 -0.00001 1.94903 A41 1.89407 0.00000 0.00000 0.00001 0.00001 1.89408 A42 1.85451 0.00000 0.00000 0.00000 0.00000 1.85452 A43 2.28816 0.00000 0.00000 0.00000 0.00000 2.28816 A44 1.86172 0.00000 0.00000 0.00000 0.00000 1.86172 A45 2.13314 0.00000 0.00000 -0.00001 -0.00001 2.13313 A46 1.92328 0.00000 0.00000 0.00000 0.00000 1.92328 A47 1.86172 0.00000 0.00000 0.00000 0.00000 1.86172 A48 2.28817 0.00000 0.00000 -0.00001 -0.00001 2.28816 A49 2.13312 0.00000 0.00000 0.00001 0.00001 2.13313 D1 -1.00964 0.00000 0.00000 0.00009 0.00009 -1.00954 D2 -3.12492 0.00000 0.00000 0.00009 0.00009 -3.12483 D3 1.09874 0.00000 0.00000 0.00009 0.00009 1.09883 D4 1.23947 0.00000 0.00000 0.00008 0.00008 1.23955 D5 -0.87581 0.00000 0.00000 0.00007 0.00007 -0.87574 D6 -2.93534 0.00000 0.00000 0.00007 0.00007 -2.93527 D7 -2.94941 0.00000 0.00000 0.00008 0.00008 -2.94933 D8 1.21849 0.00000 0.00000 0.00008 0.00008 1.21856 D9 -0.84104 0.00000 0.00000 0.00008 0.00008 -0.84096 D10 0.00011 0.00000 0.00000 -0.00010 -0.00010 0.00000 D11 1.81724 0.00000 0.00000 -0.00005 -0.00005 1.81719 D12 -1.79587 0.00000 0.00000 -0.00009 -0.00009 -1.79596 D13 -1.81714 0.00000 0.00000 -0.00004 -0.00004 -1.81718 D14 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D15 2.67007 0.00000 0.00000 -0.00003 -0.00003 2.67004 D16 1.79603 0.00000 0.00000 -0.00006 -0.00006 1.79597 D17 -2.67002 0.00000 0.00000 -0.00001 -0.00001 -2.67003 D18 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00000 D19 -1.26092 0.00000 0.00000 0.00007 0.00007 -1.26085 D20 1.86048 0.00000 0.00000 0.00007 0.00007 1.86056 D21 3.09126 0.00000 0.00000 0.00006 0.00006 3.09132 D22 -0.07051 0.00000 0.00000 0.00006 0.00006 -0.07046 D23 0.38314 0.00000 0.00000 0.00003 0.00003 0.38318 D24 -2.77863 0.00000 0.00000 0.00003 0.00003 -2.77860 D25 -1.71507 0.00000 0.00000 -0.00003 -0.00003 -1.71510 D26 1.17724 0.00000 0.00000 -0.00002 -0.00002 1.17723 D27 0.06481 0.00000 0.00000 -0.00001 -0.00001 0.06480 D28 2.95712 0.00000 0.00000 0.00000 0.00000 2.95712 D29 2.78123 0.00000 0.00000 -0.00001 -0.00001 2.78123 D30 -0.60964 0.00000 0.00000 0.00000 0.00000 -0.60963 D31 -1.16945 0.00000 0.00000 0.00007 0.00007 -1.16939 D32 1.03577 0.00000 0.00000 0.00005 0.00005 1.03583 D33 3.04561 0.00000 0.00000 0.00006 0.00006 3.04567 D34 0.57328 0.00000 0.00000 0.00005 0.00005 0.57333 D35 2.77851 0.00000 0.00000 0.00004 0.00004 2.77854 D36 -1.49484 0.00000 0.00000 0.00004 0.00004 -1.49480 D37 -2.97671 0.00000 0.00000 0.00006 0.00006 -2.97665 D38 -0.77148 0.00000 0.00000 0.00004 0.00004 -0.77144 D39 1.23835 0.00000 0.00000 0.00005 0.00005 1.23840 D40 1.00944 0.00000 0.00000 0.00009 0.00009 1.00954 D41 -1.23963 0.00000 0.00000 0.00008 0.00008 -1.23955 D42 2.94924 0.00000 0.00000 0.00009 0.00009 2.94933 D43 3.12474 0.00000 0.00000 0.00009 0.00009 3.12482 D44 0.87566 0.00000 0.00000 0.00007 0.00007 0.87573 D45 -1.21866 0.00000 0.00000 0.00008 0.00008 -1.21857 D46 -1.09892 0.00000 0.00000 0.00009 0.00009 -1.09884 D47 2.93518 0.00000 0.00000 0.00008 0.00008 2.93526 D48 0.84087 0.00000 0.00000 0.00009 0.00009 0.84096 D49 -1.17721 0.00000 0.00000 -0.00002 -0.00002 -1.17723 D50 1.71512 0.00000 0.00000 -0.00003 -0.00003 1.71510 D51 -2.95712 0.00000 0.00000 -0.00001 -0.00001 -2.95712 D52 -0.06478 0.00000 0.00000 -0.00002 -0.00002 -0.06480 D53 0.60963 0.00000 0.00000 0.00001 0.00001 0.60964 D54 -2.78122 0.00000 0.00000 0.00000 0.00000 -2.78122 D55 -1.03590 0.00000 0.00000 0.00007 0.00007 -1.03583 D56 -3.04574 0.00000 0.00000 0.00007 0.00007 -3.04567 D57 1.16932 0.00000 0.00000 0.00007 0.00007 1.16938 D58 -2.77861 0.00000 0.00000 0.00005 0.00005 -2.77855 D59 1.49474 0.00000 0.00000 0.00005 0.00005 1.49479 D60 -0.57339 0.00000 0.00000 0.00005 0.00005 -0.57334 D61 0.77137 0.00000 0.00000 0.00007 0.00007 0.77144 D62 -1.23847 0.00000 0.00000 0.00007 0.00007 -1.23840 D63 2.97658 0.00000 0.00000 0.00007 0.00007 2.97665 D64 0.07042 0.00000 0.00000 0.00004 0.00004 0.07046 D65 -3.09136 0.00000 0.00000 0.00004 0.00004 -3.09132 D66 -1.86060 0.00000 0.00000 0.00004 0.00004 -1.86056 D67 1.26080 0.00000 0.00000 0.00005 0.00005 1.26085 D68 2.77860 0.00000 0.00000 0.00000 0.00000 2.77860 D69 -0.38318 0.00000 0.00000 0.00000 0.00000 -0.38318 D70 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D71 -2.89408 0.00000 0.00000 -0.00003 -0.00003 -2.89411 D72 2.89413 0.00000 0.00000 -0.00003 -0.00003 2.89411 D73 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D74 0.00008 0.00000 0.00000 -0.00007 -0.00007 0.00000 D75 -2.20269 0.00000 0.00000 -0.00006 -0.00006 -2.20274 D76 2.04204 0.00000 0.00000 -0.00006 -0.00006 2.04198 D77 2.20282 0.00000 0.00000 -0.00007 -0.00007 2.20275 D78 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00000 D79 -2.03840 0.00000 0.00000 -0.00006 -0.00006 -2.03846 D80 -2.04190 0.00000 0.00000 -0.00007 -0.00007 -2.04197 D81 2.03852 0.00000 0.00000 -0.00005 -0.00005 2.03847 D82 0.00007 0.00000 0.00000 -0.00006 -0.00006 0.00000 D83 0.11731 0.00000 0.00000 -0.00003 -0.00003 0.11728 D84 -3.04226 0.00000 0.00000 -0.00003 -0.00003 -3.04229 D85 -0.11728 0.00000 0.00000 0.00000 0.00000 -0.11728 D86 3.04230 0.00000 0.00000 0.00000 0.00000 3.04229 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000305 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-4.167344D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2607 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3731 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0633 -DE/DX = 0.0 ! ! R4 R(1,19) 1.4814 -DE/DX = 0.0 ! ! R5 R(2,7) 1.37 -DE/DX = 0.0 ! ! R6 R(2,12) 1.074 -DE/DX = 0.0 ! ! R7 R(2,16) 1.5188 -DE/DX = 0.0 ! ! R8 R(3,4) 2.2608 -DE/DX = 0.0 ! ! R9 R(3,9) 1.37 -DE/DX = 0.0 ! ! R10 R(3,11) 1.074 -DE/DX = 0.0 ! ! R11 R(3,13) 1.5188 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0633 -DE/DX = 0.0 ! ! R13 R(4,22) 1.4814 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0731 -DE/DX = 0.0 ! ! R15 R(7,9) 1.3976 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0731 -DE/DX = 0.0 ! ! R17 R(13,14) 1.079 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0848 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5588 -DE/DX = 0.0 ! ! R20 R(16,17) 1.079 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0848 -DE/DX = 0.0 ! ! R22 R(19,20) 1.1912 -DE/DX = 0.0 ! ! R23 R(19,21) 1.3955 -DE/DX = 0.0 ! ! R24 R(21,22) 1.3955 -DE/DX = 0.0 ! ! R25 R(22,23) 1.1912 -DE/DX = 0.0 ! ! A1 A(2,1,4) 107.4049 -DE/DX = 0.0 ! ! A2 A(2,1,5) 90.4915 -DE/DX = 0.0 ! ! A3 A(2,1,19) 96.3217 -DE/DX = 0.0 ! ! A4 A(4,1,5) 126.5954 -DE/DX = 0.0 ! ! A5 A(4,1,19) 108.0064 -DE/DX = 0.0 ! ! A6 A(5,1,19) 119.7301 -DE/DX = 0.0 ! ! A7 A(1,2,7) 94.1901 -DE/DX = 0.0 ! ! A8 A(1,2,12) 98.1965 -DE/DX = 0.0 ! ! A9 A(1,2,16) 98.6172 -DE/DX = 0.0 ! ! A10 A(7,2,12) 120.0596 -DE/DX = 0.0 ! ! A11 A(7,2,16) 119.6023 -DE/DX = 0.0 ! ! A12 A(12,2,16) 115.9828 -DE/DX = 0.0 ! ! A13 A(4,3,9) 94.1898 -DE/DX = 0.0 ! ! A14 A(4,3,11) 98.1977 -DE/DX = 0.0 ! ! A15 A(4,3,13) 98.6154 -DE/DX = 0.0 ! ! A16 A(9,3,11) 120.0599 -DE/DX = 0.0 ! ! A17 A(9,3,13) 119.6023 -DE/DX = 0.0 ! ! A18 A(11,3,13) 115.9829 -DE/DX = 0.0 ! ! A19 A(1,4,3) 107.4054 -DE/DX = 0.0 ! ! A20 A(1,4,6) 126.5959 -DE/DX = 0.0 ! ! A21 A(1,4,22) 108.0063 -DE/DX = 0.0 ! ! A22 A(3,4,6) 90.486 -DE/DX = 0.0 ! ! A23 A(3,4,22) 96.3243 -DE/DX = 0.0 ! ! A24 A(6,4,22) 119.7314 -DE/DX = 0.0 ! ! A25 A(2,7,8) 120.0823 -DE/DX = 0.0 ! ! A26 A(2,7,9) 118.9907 -DE/DX = 0.0 ! ! A27 A(8,7,9) 119.3768 -DE/DX = 0.0 ! ! A28 A(3,9,7) 118.9907 -DE/DX = 0.0 ! ! A29 A(3,9,10) 120.0826 -DE/DX = 0.0 ! ! A30 A(7,9,10) 119.3767 -DE/DX = 0.0 ! ! A31 A(3,13,14) 111.408 -DE/DX = 0.0 ! ! A32 A(3,13,15) 105.9849 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.5881 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.2557 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.6716 -DE/DX = 0.0 ! ! A36 A(15,13,16) 108.5227 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.5889 -DE/DX = 0.0 ! ! A38 A(2,16,17) 111.4086 -DE/DX = 0.0 ! ! A39 A(2,16,18) 105.9844 -DE/DX = 0.0 ! ! A40 A(13,16,17) 111.6714 -DE/DX = 0.0 ! ! A41 A(13,16,18) 108.5221 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.2557 -DE/DX = 0.0 ! ! A43 A(1,19,20) 131.1018 -DE/DX = 0.0 ! ! A44 A(1,19,21) 106.6685 -DE/DX = 0.0 ! ! A45 A(20,19,21) 122.2197 -DE/DX = 0.0 ! ! A46 A(19,21,22) 110.196 -DE/DX = 0.0 ! ! A47 A(4,22,21) 106.6687 -DE/DX = 0.0 ! ! A48 A(4,22,23) 131.1024 -DE/DX = 0.0 ! ! A49 A(21,22,23) 122.2189 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.8479 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.0447 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 62.9532 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 71.0164 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -50.1804 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -168.1825 -DE/DX = 0.0 ! ! D7 D(19,1,2,7) -168.989 -DE/DX = 0.0 ! ! D8 D(19,1,2,12) 69.8142 -DE/DX = 0.0 ! ! D9 D(19,1,2,16) -48.1879 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0061 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) 104.12 -DE/DX = 0.0 ! ! D12 D(2,1,4,22) -102.8957 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -104.1145 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) -0.0007 -DE/DX = 0.0 ! ! D15 D(5,1,4,22) 152.9836 -DE/DX = 0.0 ! ! D16 D(19,1,4,3) 102.905 -DE/DX = 0.0 ! ! D17 D(19,1,4,6) -152.9811 -DE/DX = 0.0 ! ! D18 D(19,1,4,22) 0.0032 -DE/DX = 0.0 ! ! D19 D(2,1,19,20) -72.2457 -DE/DX = 0.0 ! ! D20 D(2,1,19,21) 106.5979 -DE/DX = 0.0 ! ! D21 D(4,1,19,20) 177.1164 -DE/DX = 0.0 ! ! D22 D(4,1,19,21) -4.0401 -DE/DX = 0.0 ! ! D23 D(5,1,19,20) 21.9525 -DE/DX = 0.0 ! ! D24 D(5,1,19,21) -159.2039 -DE/DX = 0.0 ! ! D25 D(1,2,7,8) -98.2661 -DE/DX = 0.0 ! ! D26 D(1,2,7,9) 67.4511 -DE/DX = 0.0 ! ! D27 D(12,2,7,8) 3.7135 -DE/DX = 0.0 ! ! D28 D(12,2,7,9) 169.4307 -DE/DX = 0.0 ! ! D29 D(16,2,7,8) 159.353 -DE/DX = 0.0 ! ! D30 D(16,2,7,9) -34.9298 -DE/DX = 0.0 ! ! D31 D(1,2,16,13) -67.0048 -DE/DX = 0.0 ! ! D32 D(1,2,16,17) 59.3455 -DE/DX = 0.0 ! ! D33 D(1,2,16,18) 174.5006 -DE/DX = 0.0 ! ! D34 D(7,2,16,13) 32.8465 -DE/DX = 0.0 ! ! D35 D(7,2,16,17) 159.1968 -DE/DX = 0.0 ! ! D36 D(7,2,16,18) -85.6481 -DE/DX = 0.0 ! ! D37 D(12,2,16,13) -170.5532 -DE/DX = 0.0 ! ! D38 D(12,2,16,17) -44.2028 -DE/DX = 0.0 ! ! D39 D(12,2,16,18) 70.9523 -DE/DX = 0.0 ! ! D40 D(9,3,4,1) 57.8369 -DE/DX = 0.0 ! ! D41 D(9,3,4,6) -71.0258 -DE/DX = 0.0 ! ! D42 D(9,3,4,22) 168.9789 -DE/DX = 0.0 ! ! D43 D(11,3,4,1) 179.0342 -DE/DX = 0.0 ! ! D44 D(11,3,4,6) 50.1715 -DE/DX = 0.0 ! ! D45 D(11,3,4,22) -69.8238 -DE/DX = 0.0 ! ! D46 D(13,3,4,1) -62.9637 -DE/DX = 0.0 ! ! D47 D(13,3,4,6) 168.1736 -DE/DX = 0.0 ! ! D48 D(13,3,4,22) 48.1783 -DE/DX = 0.0 ! ! D49 D(4,3,9,7) -67.4493 -DE/DX = 0.0 ! ! D50 D(4,3,9,10) 98.2693 -DE/DX = 0.0 ! ! D51 D(11,3,9,7) -169.4303 -DE/DX = 0.0 ! ! D52 D(11,3,9,10) -3.7117 -DE/DX = 0.0 ! ! D53 D(13,3,9,7) 34.9292 -DE/DX = 0.0 ! ! D54 D(13,3,9,10) -159.3522 -DE/DX = 0.0 ! ! D55 D(4,3,13,14) -59.3526 -DE/DX = 0.0 ! ! D56 D(4,3,13,15) -174.5078 -DE/DX = 0.0 ! ! D57 D(4,3,13,16) 66.997 -DE/DX = 0.0 ! ! D58 D(9,3,13,14) -159.2024 -DE/DX = 0.0 ! ! D59 D(9,3,13,15) 85.6425 -DE/DX = 0.0 ! ! D60 D(9,3,13,16) -32.8528 -DE/DX = 0.0 ! ! D61 D(11,3,13,14) 44.1962 -DE/DX = 0.0 ! ! D62 D(11,3,13,15) -70.959 -DE/DX = 0.0 ! ! D63 D(11,3,13,16) 170.5458 -DE/DX = 0.0 ! ! D64 D(1,4,22,21) 4.0348 -DE/DX = 0.0 ! ! D65 D(1,4,22,23) -177.122 -DE/DX = 0.0 ! ! D66 D(3,4,22,21) -106.6046 -DE/DX = 0.0 ! ! D67 D(3,4,22,23) 72.2386 -DE/DX = 0.0 ! ! D68 D(6,4,22,21) 159.202 -DE/DX = 0.0 ! ! D69 D(6,4,22,23) -21.9548 -DE/DX = 0.0 ! ! D70 D(2,7,9,3) 0.0022 -DE/DX = 0.0 ! ! D71 D(2,7,9,10) -165.8186 -DE/DX = 0.0 ! ! D72 D(8,7,9,3) 165.8217 -DE/DX = 0.0 ! ! D73 D(8,7,9,10) 0.0009 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) 0.0044 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) -126.2046 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) 117.0005 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) 126.2122 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) 0.0032 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) -116.7916 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) -116.9923 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) 116.7987 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) 0.0038 -DE/DX = 0.0 ! ! D83 D(1,19,21,22) 6.7215 -DE/DX = 0.0 ! ! D84 D(20,19,21,22) -174.3085 -DE/DX = 0.0 ! ! D85 D(19,21,22,4) -6.7196 -DE/DX = 0.0 ! ! D86 D(19,21,22,23) 174.3107 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.344633 0.657507 -1.180994 2 6 0 -1.456454 1.294784 0.027586 3 6 0 -1.286720 -1.420833 0.187565 4 6 0 0.430241 -0.710573 -1.100327 5 1 0 -0.001569 1.223075 -2.012203 6 1 0 0.163075 -1.408160 -1.857046 7 6 0 -2.336115 0.530877 -0.693278 8 1 0 -2.919855 0.976674 -1.475685 9 6 0 -2.249065 -0.861588 -0.611264 10 1 0 -2.767215 -1.464795 -1.331895 11 1 0 -1.090848 -2.475532 0.135856 12 1 0 -1.392641 2.352300 -0.148531 13 6 0 -0.896889 -0.734492 1.485169 14 1 0 0.077063 -1.053702 1.822384 15 1 0 -1.604847 -1.080671 2.230616 16 6 0 -0.993905 0.818618 1.393656 17 1 0 -0.069528 1.293383 1.684035 18 1 0 -1.744710 1.159129 2.098692 19 6 0 1.362951 1.234419 -0.272774 20 8 0 1.672247 2.364952 -0.060387 21 8 0 1.960717 0.162237 0.390976 22 6 0 1.505608 -1.046186 -0.138244 23 8 0 1.951327 -2.096837 0.202850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.260686 0.000000 3 C 2.975528 2.725615 0.000000 4 C 1.373127 2.975443 2.260772 0.000000 5 H 1.063311 2.506506 3.671627 2.181049 0.000000 6 H 2.181052 3.671596 2.506491 1.063311 2.640943 7 C 2.727693 1.370037 2.384594 3.059348 2.769260 8 H 3.293264 2.121924 3.343886 3.769727 2.977407 9 C 3.059331 2.384596 1.370033 2.727759 3.370413 10 H 3.769686 3.343884 2.121923 3.293357 3.916154 11 H 3.689259 3.789548 1.073978 2.637602 4.413659 12 H 2.637503 1.073979 3.789553 3.689174 2.585247 13 C 3.253839 2.560395 1.518818 2.906310 4.106736 14 H 3.467004 3.329919 2.160399 2.963902 4.460264 15 H 4.296606 3.243169 2.095465 3.920936 5.087167 16 C 2.906280 1.518826 2.560378 3.253700 3.570461 17 H 2.963825 2.160414 3.329857 3.466739 3.697531 18 H 3.920883 2.095465 3.243203 4.296501 4.465657 19 C 1.481440 2.836002 3.779290 2.310365 2.210805 20 O 2.435917 3.307835 4.811355 3.476048 2.813384 21 O 2.308270 3.618255 3.618472 2.308276 3.278905 22 C 2.310360 3.779080 2.836125 1.481436 3.306486 23 O 3.476048 4.811111 3.307894 2.435919 4.443207 6 7 8 9 10 6 H 0.000000 7 C 3.370485 0.000000 8 H 3.916290 1.073149 0.000000 9 C 2.769319 1.397592 2.139250 0.000000 10 H 2.977514 2.139250 2.450459 1.073149 0.000000 11 H 2.585201 3.358072 4.226116 2.122374 2.446648 12 H 4.413653 2.122374 2.446643 3.358073 4.226112 13 C 3.570400 2.901407 3.973303 2.497912 3.459381 14 H 3.697465 3.829213 4.897061 3.372006 4.267129 15 H 4.465622 3.417748 4.438309 2.922208 3.766981 16 C 4.106605 2.497922 3.459390 2.901417 3.973315 17 H 4.460010 3.372009 4.267141 3.829188 4.897030 18 H 5.087090 2.922252 3.767018 3.417826 4.438404 19 C 3.306485 3.788784 4.455991 4.189807 5.046362 20 O 4.443193 4.453240 5.001778 5.107907 5.999377 21 O 3.278913 4.446826 5.288451 4.446905 5.288560 22 C 2.210814 4.189752 5.046328 3.788851 4.456125 23 O 2.813414 5.107846 5.999364 4.453304 5.001956 11 12 13 14 15 11 H 0.000000 12 H 4.845608 0.000000 13 C 2.211218 3.527468 0.000000 14 H 2.495996 4.200641 1.078977 0.000000 15 H 2.568629 4.182184 1.084774 1.730954 0.000000 16 C 3.527447 2.211224 1.558826 2.199173 2.163574 17 H 4.200556 2.496043 2.199171 2.355724 2.879599 18 H 4.182227 2.568584 2.163565 2.879553 2.248037 19 C 4.466749 2.976304 3.474745 3.358377 4.520446 20 O 5.577051 3.066181 4.312281 4.216235 5.278292 21 O 4.041654 4.041343 3.188620 2.659998 4.200279 22 C 2.976532 4.466504 2.916268 2.425873 3.909938 23 O 3.066387 5.576774 3.407736 2.687730 4.217915 16 17 18 19 20 16 C 0.000000 17 H 1.078979 0.000000 18 H 1.084773 1.730954 0.000000 19 C 2.916273 2.425814 3.909869 0.000000 20 O 3.407896 2.687945 4.217965 1.191167 0.000000 21 O 3.188415 2.659584 4.200033 1.395515 2.266914 22 C 3.474446 3.357877 4.520162 2.289019 3.416094 23 O 4.311877 4.215609 5.277900 3.416090 4.478253 21 22 23 21 O 0.000000 22 C 1.395524 0.000000 23 O 2.266914 1.191167 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 -0.386002 -0.686607 -1.142369 2 6 0 1.372316 -1.362908 0.107287 3 6 0 1.372743 1.362707 0.106988 4 6 0 -0.385886 0.686520 -1.142447 5 1 0 -0.076235 -1.320583 -1.937825 6 1 0 -0.076005 1.320360 -1.937965 7 6 0 2.297656 -0.699122 -0.654379 8 1 0 2.852007 -1.225728 -1.407394 9 6 0 2.297858 0.698469 -0.654550 10 1 0 2.852350 1.224731 -1.407700 11 1 0 1.243157 2.422708 -0.007187 12 1 0 1.242437 -2.422900 -0.006634 13 6 0 0.941404 0.779536 1.441405 14 1 0 -0.010525 1.178202 1.756185 15 1 0 1.669979 1.124077 2.167493 16 6 0 0.941101 -0.779290 1.441556 17 1 0 -0.011003 -1.177522 1.756361 18 1 0 1.669497 -1.123961 2.167762 19 6 0 -1.437949 -1.144413 -0.205093 20 8 0 -1.817205 -2.238983 0.072323 21 8 0 -1.967201 0.000167 0.392644 22 6 0 -1.437701 1.144606 -0.205166 23 8 0 -1.816708 2.239269 0.072223 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022578 0.9009313 0.6866140 ********************************************************************** 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) (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) (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) (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 -- -20.52372 -20.47533 -20.47483 -11.35484 -11.35392 Alpha occ. eigenvalues -- -11.22300 -11.22231 -11.22169 -11.22132 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19402 -11.19366 -1.50656 -1.44278 Alpha occ. eigenvalues -- -1.39050 -1.17841 -1.11761 -1.04655 -1.04307 Alpha occ. eigenvalues -- -0.94135 -0.87698 -0.84842 -0.83772 -0.79471 Alpha occ. eigenvalues -- -0.73202 -0.70683 -0.69604 -0.69207 -0.65794 Alpha occ. eigenvalues -- -0.63646 -0.63098 -0.61805 -0.61488 -0.60936 Alpha occ. eigenvalues -- -0.57840 -0.57401 -0.57260 -0.51824 -0.51784 Alpha occ. eigenvalues -- -0.49786 -0.48472 -0.47217 -0.46048 -0.44077 Alpha occ. eigenvalues -- -0.35525 -0.32324 Alpha virt. eigenvalues -- 0.05807 0.09590 0.21746 0.22486 0.23860 Alpha virt. eigenvalues -- 0.27485 0.28345 0.28733 0.30202 0.30689 Alpha virt. eigenvalues -- 0.33304 0.33926 0.35535 0.36078 0.38315 Alpha virt. eigenvalues -- 0.38936 0.40578 0.41114 0.42104 0.44815 Alpha virt. eigenvalues -- 0.47682 0.49055 0.56540 0.57761 0.64789 Alpha virt. eigenvalues -- 0.67556 0.68332 0.72615 0.83611 0.88139 Alpha virt. eigenvalues -- 0.89027 0.90478 0.93510 0.94384 0.98048 Alpha virt. eigenvalues -- 0.98420 1.00144 1.01705 1.03183 1.03627 Alpha virt. eigenvalues -- 1.07182 1.07855 1.07983 1.10521 1.11756 Alpha virt. eigenvalues -- 1.13163 1.16326 1.18562 1.21673 1.23286 Alpha virt. eigenvalues -- 1.26238 1.26630 1.29434 1.29752 1.30150 Alpha virt. eigenvalues -- 1.32037 1.33760 1.34172 1.35385 1.38444 Alpha virt. eigenvalues -- 1.40047 1.42168 1.43183 1.50877 1.54294 Alpha virt. eigenvalues -- 1.60818 1.64329 1.70221 1.76961 1.77253 Alpha virt. eigenvalues -- 1.82424 1.88870 1.90564 1.93181 1.93626 Alpha virt. eigenvalues -- 1.96264 1.96586 2.00681 2.02864 2.09145 Alpha virt. eigenvalues -- 2.14255 2.16491 2.32314 2.43097 2.51572 Alpha virt. eigenvalues -- 2.64003 3.29742 3.57299 3.74202 3.96338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.966736 0.046083 -0.019624 0.187435 0.395172 -0.024584 2 C 0.046083 5.466248 -0.041938 -0.019631 -0.009594 0.000603 3 C -0.019624 -0.041938 5.466201 0.046084 0.000603 -0.009591 4 C 0.187435 -0.019631 0.046084 5.966708 -0.024584 0.395173 5 H 0.395172 -0.009594 0.000603 -0.024584 0.378453 -0.000122 6 H -0.024584 0.000603 -0.009591 0.395173 -0.000122 0.378447 7 C -0.026790 0.441545 -0.103383 -0.030592 -0.005092 -0.000015 8 H 0.000893 -0.036916 0.002528 -0.000005 0.000138 0.000000 9 C -0.030592 -0.103383 0.441550 -0.026784 -0.000015 -0.005091 10 H -0.000005 0.002528 -0.036915 0.000893 0.000000 0.000138 11 H 0.000445 0.000028 0.397121 -0.009912 -0.000007 0.000216 12 H -0.009916 0.397117 0.000028 0.000446 0.000216 -0.000007 13 C -0.002605 -0.063632 0.263962 -0.015577 0.000012 0.000205 14 H 0.000571 0.002906 -0.042826 -0.004774 -0.000008 0.000034 15 H -0.000019 0.003718 -0.053585 0.001202 0.000001 0.000001 16 C -0.015582 0.263961 -0.063634 -0.002607 0.000205 0.000012 17 H -0.004774 -0.042826 0.002906 0.000572 0.000034 -0.000008 18 H 0.001202 -0.053582 0.003718 -0.000019 0.000001 0.000001 19 C 0.145213 -0.005690 0.001198 -0.075617 -0.025840 0.002257 20 O -0.082098 -0.000238 0.000001 0.003662 -0.000912 -0.000003 21 O -0.104353 -0.000443 -0.000442 -0.104356 0.001394 0.001394 22 C -0.075625 0.001198 -0.005683 0.145225 0.002257 -0.025839 23 O 0.003662 0.000001 -0.000237 -0.082097 -0.000003 -0.000912 7 8 9 10 11 12 1 C -0.026790 0.000893 -0.030592 -0.000005 0.000445 -0.009916 2 C 0.441545 -0.036916 -0.103383 0.002528 0.000028 0.397117 3 C -0.103383 0.002528 0.441550 -0.036915 0.397121 0.000028 4 C -0.030592 -0.000005 -0.026784 0.000893 -0.009912 0.000446 5 H -0.005092 0.000138 -0.000015 0.000000 -0.000007 0.000216 6 H -0.000015 0.000000 -0.005091 0.000138 0.000216 -0.000007 7 C 5.267106 0.404824 0.421983 -0.034948 0.003161 -0.036367 8 H 0.404824 0.422455 -0.034948 -0.001636 -0.000032 -0.002021 9 C 0.421983 -0.034948 5.267111 0.404824 -0.036369 0.003161 10 H -0.034948 -0.001636 0.404824 0.422455 -0.002021 -0.000032 11 H 0.003161 -0.000032 -0.036369 -0.002021 0.415096 0.000001 12 H -0.036367 -0.002021 0.003161 -0.000032 0.000001 0.415093 13 C 0.009933 -0.000001 -0.105612 0.001921 -0.033033 0.002203 14 H -0.000265 0.000001 0.003845 -0.000026 -0.000601 -0.000038 15 H 0.000167 -0.000006 -0.001971 -0.000026 -0.000869 -0.000021 16 C -0.105609 0.001921 0.009933 -0.000001 0.002203 -0.033033 17 H 0.003845 -0.000026 -0.000265 0.000001 -0.000038 -0.000601 18 H -0.001970 -0.000026 0.000167 -0.000006 -0.000021 -0.000870 19 C 0.000026 -0.000020 0.000285 0.000002 -0.000021 0.000762 20 O 0.000031 0.000000 0.000002 0.000000 0.000000 0.001408 21 O -0.000014 0.000000 -0.000014 0.000000 0.000022 0.000022 22 C 0.000285 0.000002 0.000027 -0.000020 0.000761 -0.000021 23 O 0.000002 0.000000 0.000031 0.000000 0.001407 0.000000 13 14 15 16 17 18 1 C -0.002605 0.000571 -0.000019 -0.015582 -0.004774 0.001202 2 C -0.063632 0.002906 0.003718 0.263961 -0.042826 -0.053582 3 C 0.263962 -0.042826 -0.053585 -0.063634 0.002906 0.003718 4 C -0.015577 -0.004774 0.001202 -0.002607 0.000572 -0.000019 5 H 0.000012 -0.000008 0.000001 0.000205 0.000034 0.000001 6 H 0.000205 0.000034 0.000001 0.000012 -0.000008 0.000001 7 C 0.009933 -0.000265 0.000167 -0.105609 0.003845 -0.001970 8 H -0.000001 0.000001 -0.000006 0.001921 -0.000026 -0.000026 9 C -0.105612 0.003845 -0.001971 0.009933 -0.000265 0.000167 10 H 0.001921 -0.000026 -0.000026 -0.000001 0.000001 -0.000006 11 H -0.033033 -0.000601 -0.000869 0.002203 -0.000038 -0.000021 12 H 0.002203 -0.000038 -0.000021 -0.033033 -0.000601 -0.000870 13 C 5.494930 0.380058 0.396845 0.219272 -0.032874 -0.043401 14 H 0.380058 0.457501 -0.025162 -0.032872 -0.004041 0.001858 15 H 0.396845 -0.025162 0.472120 -0.043400 0.001859 -0.006038 16 C 0.219272 -0.032872 -0.043400 5.494927 0.380061 0.396840 17 H -0.032874 -0.004041 0.001859 0.380061 0.457499 -0.025160 18 H -0.043401 0.001858 -0.006038 0.396840 -0.025160 0.472121 19 C 0.002129 -0.000184 0.000004 -0.018069 0.002828 0.000034 20 O 0.000035 -0.000009 0.000000 -0.002746 0.003006 -0.000020 21 O 0.000845 0.000585 0.000026 0.000845 0.000590 0.000026 22 C -0.018074 0.002833 0.000034 0.002129 -0.000185 0.000004 23 O -0.002748 0.003012 -0.000020 0.000035 -0.000009 0.000000 19 20 21 22 23 1 C 0.145213 -0.082098 -0.104353 -0.075625 0.003662 2 C -0.005690 -0.000238 -0.000443 0.001198 0.000001 3 C 0.001198 0.000001 -0.000442 -0.005683 -0.000237 4 C -0.075617 0.003662 -0.104356 0.145225 -0.082097 5 H -0.025840 -0.000912 0.001394 0.002257 -0.000003 6 H 0.002257 -0.000003 0.001394 -0.025839 -0.000912 7 C 0.000026 0.000031 -0.000014 0.000285 0.000002 8 H -0.000020 0.000000 0.000000 0.000002 0.000000 9 C 0.000285 0.000002 -0.000014 0.000027 0.000031 10 H 0.000002 0.000000 0.000000 -0.000020 0.000000 11 H -0.000021 0.000000 0.000022 0.000761 0.001407 12 H 0.000762 0.001408 0.000022 -0.000021 0.000000 13 C 0.002129 0.000035 0.000845 -0.018074 -0.002748 14 H -0.000184 -0.000009 0.000585 0.002833 0.003012 15 H 0.000004 0.000000 0.000026 0.000034 -0.000020 16 C -0.018069 -0.002746 0.000845 0.002129 0.000035 17 H 0.002828 0.003006 0.000590 -0.000185 -0.000009 18 H 0.000034 -0.000020 0.000026 0.000004 0.000000 19 C 4.406654 0.565245 0.185078 -0.082160 -0.001272 20 O 0.565245 8.142146 -0.045013 -0.001272 -0.000001 21 O 0.185078 -0.045013 8.640019 0.185092 -0.045013 22 C -0.082160 -0.001272 0.185092 4.406642 0.565235 23 O -0.001272 -0.000001 -0.045013 0.565235 8.142159 Mulliken atomic charges: 1 1 C -0.350845 2 C -0.248065 3 C -0.248041 4 C -0.350844 5 H 0.287687 6 H 0.287688 7 C -0.207863 8 H 0.242874 9 C -0.207875 10 H 0.242874 11 H 0.262463 12 H 0.262470 13 C -0.454795 14 H 0.257604 15 H 0.255139 16 C -0.454792 17 H 0.257608 18 H 0.255140 19 C 0.897159 20 O -0.583222 21 O -0.716292 22 C 0.897156 23 O -0.583230 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063158 2 C 0.014405 3 C 0.014422 4 C -0.063156 7 C 0.035011 9 C 0.034999 13 C 0.057948 16 C 0.057956 19 C 0.897159 20 O -0.583222 21 O -0.716292 22 C 0.897156 23 O -0.583230 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1847.4420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5111 Y= -0.0006 Z= -2.2076 Tot= 5.9368 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0083 YY= -84.6384 ZZ= -70.1067 XY= 0.0000 XZ= 2.0893 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7572 YY= -4.3873 ZZ= 10.1444 XY= 0.0000 XZ= 2.0893 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5755 YYY= -0.0082 ZZZ= 1.6717 XYY= 30.7238 XXY= 0.0069 XXZ= -14.3769 XZZ= 0.5400 YZZ= 0.0005 YYZ= -5.9675 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.5293 YYYY= -857.6257 ZZZZ= -408.7455 XXXY= -0.0113 XXXZ= -12.8994 YYYX= 0.0057 YYYZ= 0.0022 ZZZX= -7.5783 ZZZY= -0.0012 XXYY= -375.4133 XXZZ= -245.9180 YYZZ= -186.0763 XXYZ= 0.0043 YYXZ= -0.9446 ZZXY= 0.0011 N-N= 8.242946721987D+02 E-N=-3.065710485546D+03 KE= 6.044421602477D+02 1|1|UNPC-WINLOVELACE|FTS|RHF|3-21G|C10H10O3|KEIR|02-Dec-2013|0||# opt= (calcfc,ts) freq hf/3-21g geom=connectivity||Maleic exo freeze 3||0,1| C,0.3446327679,0.6575071688,-1.1809944203|C,-1.4564540059,1.2947837238 ,0.0275864218|C,-1.286719962,-1.4208332223,0.1875648361|C,0.4302411736 ,-0.7105728198,-1.1003270679|H,-0.0015693616,1.2230751974,-2.012203183 6|H,0.1630746239,-1.4081599844,-1.857045968|C,-2.3361146194,0.53087746 03,-0.6932777539|H,-2.9198548177,0.9766744326,-1.4756848624|C,-2.24906 45869,-0.8615877679,-0.6112642662|H,-2.7672149114,-1.4647952579,-1.331 8954838|H,-1.0908482686,-2.4755320749,0.1358558288|H,-1.3926408836,2.3 522998413,-0.1485312385|C,-0.8968893631,-0.7344923191,1.4851693446|H,0 .0770627995,-1.0537019981,1.822384157|H,-1.6048466637,-1.0806712629,2. 2306164041|C,-0.9939046001,0.8186177518,1.3936556174|H,-0.0695277698,1 .2933830847,1.684034684|H,-1.7447098374,1.159129119,2.0986923385|C,1.3 629514488,1.2344188652,-0.2727737817|O,1.6722471222,2.3649523104,-0.06 03868806|O,1.9607172287,0.1622373254,0.3909760719|C,1.5056076781,-1.04 61861693,-0.1382441764|O,1.9513274083,-2.0968372641,0.2028499992||Vers ion=IA32W-G09RevB.01|State=1-A|HF=-605.6035913|RMSD=4.034e-009|RMSF=6. 890e-007|Dipole=-2.1612528,-0.1863034,-0.8659745|Quadrupole=-4.266323, -3.2399788,7.5063018,-0.1562926,-1.5815525,0.5362841|PG=C01 [X(C10H10O 3)]||@ BE LIKE A POSTAGE STAMP. STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 0 hours 3 minutes 46.0 seconds. File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 13:49:46 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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; 1/5=1,10=4,30=1/3; 99//99; ------------------- Maleic exo freeze 3 ------------------- Redundant internal coordinates taken from checkpoint file: C:\Users\Keir\Dropbox\Physical Computational\Diels Alder\maleicexofreezets3.chk Charge = 0 Multiplicity = 1 C,0,0.3446327679,0.6575071688,-1.1809944203 C,0,-1.4564540059,1.2947837238,0.0275864218 C,0,-1.286719962,-1.4208332223,0.1875648361 C,0,0.4302411736,-0.7105728198,-1.1003270679 H,0,-0.0015693616,1.2230751974,-2.0122031836 H,0,0.1630746239,-1.4081599844,-1.857045968 C,0,-2.3361146194,0.5308774603,-0.6932777539 H,0,-2.9198548177,0.9766744326,-1.4756848624 C,0,-2.2490645869,-0.8615877679,-0.6112642662 H,0,-2.7672149114,-1.4647952579,-1.3318954838 H,0,-1.0908482686,-2.4755320749,0.1358558288 H,0,-1.3926408836,2.3522998413,-0.1485312385 C,0,-0.8968893631,-0.7344923191,1.4851693446 H,0,0.0770627995,-1.0537019981,1.822384157 H,0,-1.6048466637,-1.0806712629,2.2306164041 C,0,-0.9939046001,0.8186177518,1.3936556174 H,0,-0.0695277698,1.2933830847,1.684034684 H,0,-1.7447098374,1.159129119,2.0986923385 C,0,1.3629514488,1.2344188652,-0.2727737817 O,0,1.6722471222,2.3649523104,-0.0603868806 O,0,1.9607172287,0.1622373254,0.3909760719 C,0,1.5056076781,-1.0461861693,-0.1382441764 O,0,1.9513274083,-2.0968372641,0.2028499992 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2607 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3731 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0633 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.4814 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.37 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.074 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.5188 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.2608 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.37 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.074 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.5188 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0633 calculate D2E/DX2 analytically ! ! R13 R(4,22) 1.4814 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0731 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.3976 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0731 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.079 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0848 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5588 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.079 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0848 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.1912 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.3955 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.3955 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.1912 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 107.4049 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 90.4915 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 96.3217 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 126.5954 calculate D2E/DX2 analytically ! ! A5 A(4,1,19) 108.0064 calculate D2E/DX2 analytically ! ! A6 A(5,1,19) 119.7301 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 94.1901 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 98.1965 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 98.6172 calculate D2E/DX2 analytically ! ! A10 A(7,2,12) 120.0596 calculate D2E/DX2 analytically ! ! A11 A(7,2,16) 119.6023 calculate D2E/DX2 analytically ! ! A12 A(12,2,16) 115.9828 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 94.1898 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 98.1977 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 98.6154 calculate D2E/DX2 analytically ! ! A16 A(9,3,11) 120.0599 calculate D2E/DX2 analytically ! ! A17 A(9,3,13) 119.6023 calculate D2E/DX2 analytically ! ! A18 A(11,3,13) 115.9829 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 107.4054 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 126.5959 calculate D2E/DX2 analytically ! ! A21 A(1,4,22) 108.0063 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 90.486 calculate D2E/DX2 analytically ! ! A23 A(3,4,22) 96.3243 calculate D2E/DX2 analytically ! ! A24 A(6,4,22) 119.7314 calculate D2E/DX2 analytically ! ! A25 A(2,7,8) 120.0823 calculate D2E/DX2 analytically ! ! A26 A(2,7,9) 118.9907 calculate D2E/DX2 analytically ! ! A27 A(8,7,9) 119.3768 calculate D2E/DX2 analytically ! ! A28 A(3,9,7) 118.9907 calculate D2E/DX2 analytically ! ! A29 A(3,9,10) 120.0826 calculate D2E/DX2 analytically ! ! A30 A(7,9,10) 119.3767 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 111.408 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 105.9849 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.5881 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.2557 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.6716 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 108.5227 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.5889 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 111.4086 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 105.9844 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 111.6714 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 108.5221 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.2557 calculate D2E/DX2 analytically ! ! A43 A(1,19,20) 131.1018 calculate D2E/DX2 analytically ! ! A44 A(1,19,21) 106.6685 calculate D2E/DX2 analytically ! ! A45 A(20,19,21) 122.2197 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 110.196 calculate D2E/DX2 analytically ! ! A47 A(4,22,21) 106.6687 calculate D2E/DX2 analytically ! ! A48 A(4,22,23) 131.1024 calculate D2E/DX2 analytically ! ! A49 A(21,22,23) 122.2189 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.8479 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.0447 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 62.9532 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 71.0164 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -50.1804 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -168.1825 calculate D2E/DX2 analytically ! ! D7 D(19,1,2,7) -168.989 calculate D2E/DX2 analytically ! ! D8 D(19,1,2,12) 69.8142 calculate D2E/DX2 analytically ! ! D9 D(19,1,2,16) -48.1879 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0061 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) 104.12 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,22) -102.8957 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -104.1145 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) -0.0007 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,22) 152.9836 calculate D2E/DX2 analytically ! ! D16 D(19,1,4,3) 102.905 calculate D2E/DX2 analytically ! ! D17 D(19,1,4,6) -152.9811 calculate D2E/DX2 analytically ! ! D18 D(19,1,4,22) 0.0032 calculate D2E/DX2 analytically ! ! D19 D(2,1,19,20) -72.2457 calculate D2E/DX2 analytically ! ! D20 D(2,1,19,21) 106.5979 calculate D2E/DX2 analytically ! ! D21 D(4,1,19,20) 177.1164 calculate D2E/DX2 analytically ! ! D22 D(4,1,19,21) -4.0401 calculate D2E/DX2 analytically ! ! D23 D(5,1,19,20) 21.9525 calculate D2E/DX2 analytically ! ! D24 D(5,1,19,21) -159.2039 calculate D2E/DX2 analytically ! ! D25 D(1,2,7,8) -98.2661 calculate D2E/DX2 analytically ! ! D26 D(1,2,7,9) 67.4511 calculate D2E/DX2 analytically ! ! D27 D(12,2,7,8) 3.7135 calculate D2E/DX2 analytically ! ! D28 D(12,2,7,9) 169.4307 calculate D2E/DX2 analytically ! ! D29 D(16,2,7,8) 159.353 calculate D2E/DX2 analytically ! ! D30 D(16,2,7,9) -34.9298 calculate D2E/DX2 analytically ! ! D31 D(1,2,16,13) -67.0048 calculate D2E/DX2 analytically ! ! D32 D(1,2,16,17) 59.3455 calculate D2E/DX2 analytically ! ! D33 D(1,2,16,18) 174.5006 calculate D2E/DX2 analytically ! ! D34 D(7,2,16,13) 32.8465 calculate D2E/DX2 analytically ! ! D35 D(7,2,16,17) 159.1968 calculate D2E/DX2 analytically ! ! D36 D(7,2,16,18) -85.6481 calculate D2E/DX2 analytically ! ! D37 D(12,2,16,13) -170.5532 calculate D2E/DX2 analytically ! ! D38 D(12,2,16,17) -44.2028 calculate D2E/DX2 analytically ! ! D39 D(12,2,16,18) 70.9523 calculate D2E/DX2 analytically ! ! D40 D(9,3,4,1) 57.8369 calculate D2E/DX2 analytically ! ! D41 D(9,3,4,6) -71.0258 calculate D2E/DX2 analytically ! ! D42 D(9,3,4,22) 168.9789 calculate D2E/DX2 analytically ! ! D43 D(11,3,4,1) 179.0342 calculate D2E/DX2 analytically ! ! D44 D(11,3,4,6) 50.1715 calculate D2E/DX2 analytically ! ! D45 D(11,3,4,22) -69.8238 calculate D2E/DX2 analytically ! ! D46 D(13,3,4,1) -62.9637 calculate D2E/DX2 analytically ! ! D47 D(13,3,4,6) 168.1736 calculate D2E/DX2 analytically ! ! D48 D(13,3,4,22) 48.1783 calculate D2E/DX2 analytically ! ! D49 D(4,3,9,7) -67.4493 calculate D2E/DX2 analytically ! ! D50 D(4,3,9,10) 98.2693 calculate D2E/DX2 analytically ! ! D51 D(11,3,9,7) -169.4303 calculate D2E/DX2 analytically ! ! D52 D(11,3,9,10) -3.7117 calculate D2E/DX2 analytically ! ! D53 D(13,3,9,7) 34.9292 calculate D2E/DX2 analytically ! ! D54 D(13,3,9,10) -159.3522 calculate D2E/DX2 analytically ! ! D55 D(4,3,13,14) -59.3526 calculate D2E/DX2 analytically ! ! D56 D(4,3,13,15) -174.5078 calculate D2E/DX2 analytically ! ! D57 D(4,3,13,16) 66.997 calculate D2E/DX2 analytically ! ! D58 D(9,3,13,14) -159.2024 calculate D2E/DX2 analytically ! ! D59 D(9,3,13,15) 85.6425 calculate D2E/DX2 analytically ! ! D60 D(9,3,13,16) -32.8528 calculate D2E/DX2 analytically ! ! D61 D(11,3,13,14) 44.1962 calculate D2E/DX2 analytically ! ! D62 D(11,3,13,15) -70.959 calculate D2E/DX2 analytically ! ! D63 D(11,3,13,16) 170.5458 calculate D2E/DX2 analytically ! ! D64 D(1,4,22,21) 4.0348 calculate D2E/DX2 analytically ! ! D65 D(1,4,22,23) -177.122 calculate D2E/DX2 analytically ! ! D66 D(3,4,22,21) -106.6046 calculate D2E/DX2 analytically ! ! D67 D(3,4,22,23) 72.2386 calculate D2E/DX2 analytically ! ! D68 D(6,4,22,21) 159.202 calculate D2E/DX2 analytically ! ! D69 D(6,4,22,23) -21.9548 calculate D2E/DX2 analytically ! ! D70 D(2,7,9,3) 0.0022 calculate D2E/DX2 analytically ! ! D71 D(2,7,9,10) -165.8186 calculate D2E/DX2 analytically ! ! D72 D(8,7,9,3) 165.8217 calculate D2E/DX2 analytically ! ! D73 D(8,7,9,10) 0.0009 calculate D2E/DX2 analytically ! ! D74 D(3,13,16,2) 0.0044 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,17) -126.2046 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,18) 117.0005 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,2) 126.2122 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) 0.0032 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) -116.7916 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,2) -116.9923 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) 116.7987 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) 0.0038 calculate D2E/DX2 analytically ! ! D83 D(1,19,21,22) 6.7215 calculate D2E/DX2 analytically ! ! D84 D(20,19,21,22) -174.3085 calculate D2E/DX2 analytically ! ! D85 D(19,21,22,4) -6.7196 calculate D2E/DX2 analytically ! ! D86 D(19,21,22,23) 174.3107 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.344633 0.657507 -1.180994 2 6 0 -1.456454 1.294784 0.027586 3 6 0 -1.286720 -1.420833 0.187565 4 6 0 0.430241 -0.710573 -1.100327 5 1 0 -0.001569 1.223075 -2.012203 6 1 0 0.163075 -1.408160 -1.857046 7 6 0 -2.336115 0.530877 -0.693278 8 1 0 -2.919855 0.976674 -1.475685 9 6 0 -2.249065 -0.861588 -0.611264 10 1 0 -2.767215 -1.464795 -1.331895 11 1 0 -1.090848 -2.475532 0.135856 12 1 0 -1.392641 2.352300 -0.148531 13 6 0 -0.896889 -0.734492 1.485169 14 1 0 0.077063 -1.053702 1.822384 15 1 0 -1.604847 -1.080671 2.230616 16 6 0 -0.993905 0.818618 1.393656 17 1 0 -0.069528 1.293383 1.684035 18 1 0 -1.744710 1.159129 2.098692 19 6 0 1.362951 1.234419 -0.272774 20 8 0 1.672247 2.364952 -0.060387 21 8 0 1.960717 0.162237 0.390976 22 6 0 1.505608 -1.046186 -0.138244 23 8 0 1.951327 -2.096837 0.202850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.260686 0.000000 3 C 2.975528 2.725615 0.000000 4 C 1.373127 2.975443 2.260772 0.000000 5 H 1.063311 2.506506 3.671627 2.181049 0.000000 6 H 2.181052 3.671596 2.506491 1.063311 2.640943 7 C 2.727693 1.370037 2.384594 3.059348 2.769260 8 H 3.293264 2.121924 3.343886 3.769727 2.977407 9 C 3.059331 2.384596 1.370033 2.727759 3.370413 10 H 3.769686 3.343884 2.121923 3.293357 3.916154 11 H 3.689259 3.789548 1.073978 2.637602 4.413659 12 H 2.637503 1.073979 3.789553 3.689174 2.585247 13 C 3.253839 2.560395 1.518818 2.906310 4.106736 14 H 3.467004 3.329919 2.160399 2.963902 4.460264 15 H 4.296606 3.243169 2.095465 3.920936 5.087167 16 C 2.906280 1.518826 2.560378 3.253700 3.570461 17 H 2.963825 2.160414 3.329857 3.466739 3.697531 18 H 3.920883 2.095465 3.243203 4.296501 4.465657 19 C 1.481440 2.836002 3.779290 2.310365 2.210805 20 O 2.435917 3.307835 4.811355 3.476048 2.813384 21 O 2.308270 3.618255 3.618472 2.308276 3.278905 22 C 2.310360 3.779080 2.836125 1.481436 3.306486 23 O 3.476048 4.811111 3.307894 2.435919 4.443207 6 7 8 9 10 6 H 0.000000 7 C 3.370485 0.000000 8 H 3.916290 1.073149 0.000000 9 C 2.769319 1.397592 2.139250 0.000000 10 H 2.977514 2.139250 2.450459 1.073149 0.000000 11 H 2.585201 3.358072 4.226116 2.122374 2.446648 12 H 4.413653 2.122374 2.446643 3.358073 4.226112 13 C 3.570400 2.901407 3.973303 2.497912 3.459381 14 H 3.697465 3.829213 4.897061 3.372006 4.267129 15 H 4.465622 3.417748 4.438309 2.922208 3.766981 16 C 4.106605 2.497922 3.459390 2.901417 3.973315 17 H 4.460010 3.372009 4.267141 3.829188 4.897030 18 H 5.087090 2.922252 3.767018 3.417826 4.438404 19 C 3.306485 3.788784 4.455991 4.189807 5.046362 20 O 4.443193 4.453240 5.001778 5.107907 5.999377 21 O 3.278913 4.446826 5.288451 4.446905 5.288560 22 C 2.210814 4.189752 5.046328 3.788851 4.456125 23 O 2.813414 5.107846 5.999364 4.453304 5.001956 11 12 13 14 15 11 H 0.000000 12 H 4.845608 0.000000 13 C 2.211218 3.527468 0.000000 14 H 2.495996 4.200641 1.078977 0.000000 15 H 2.568629 4.182184 1.084774 1.730954 0.000000 16 C 3.527447 2.211224 1.558826 2.199173 2.163574 17 H 4.200556 2.496043 2.199171 2.355724 2.879599 18 H 4.182227 2.568584 2.163565 2.879553 2.248037 19 C 4.466749 2.976304 3.474745 3.358377 4.520446 20 O 5.577051 3.066181 4.312281 4.216235 5.278292 21 O 4.041654 4.041343 3.188620 2.659998 4.200279 22 C 2.976532 4.466504 2.916268 2.425873 3.909938 23 O 3.066387 5.576774 3.407736 2.687730 4.217915 16 17 18 19 20 16 C 0.000000 17 H 1.078979 0.000000 18 H 1.084773 1.730954 0.000000 19 C 2.916273 2.425814 3.909869 0.000000 20 O 3.407896 2.687945 4.217965 1.191167 0.000000 21 O 3.188415 2.659584 4.200033 1.395515 2.266914 22 C 3.474446 3.357877 4.520162 2.289019 3.416094 23 O 4.311877 4.215609 5.277900 3.416090 4.478253 21 22 23 21 O 0.000000 22 C 1.395524 0.000000 23 O 2.266914 1.191167 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 -0.386002 -0.686607 -1.142369 2 6 0 1.372316 -1.362908 0.107287 3 6 0 1.372743 1.362707 0.106988 4 6 0 -0.385886 0.686520 -1.142447 5 1 0 -0.076235 -1.320583 -1.937825 6 1 0 -0.076005 1.320360 -1.937965 7 6 0 2.297656 -0.699122 -0.654379 8 1 0 2.852007 -1.225728 -1.407394 9 6 0 2.297858 0.698469 -0.654550 10 1 0 2.852350 1.224731 -1.407700 11 1 0 1.243157 2.422708 -0.007187 12 1 0 1.242437 -2.422900 -0.006634 13 6 0 0.941404 0.779536 1.441405 14 1 0 -0.010525 1.178202 1.756185 15 1 0 1.669979 1.124077 2.167493 16 6 0 0.941101 -0.779290 1.441556 17 1 0 -0.011003 -1.177522 1.756361 18 1 0 1.669497 -1.123961 2.167762 19 6 0 -1.437949 -1.144413 -0.205093 20 8 0 -1.817205 -2.238983 0.072323 21 8 0 -1.967201 0.000167 0.392644 22 6 0 -1.437701 1.144606 -0.205166 23 8 0 -1.816708 2.239269 0.072223 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022578 0.9009313 0.6866140 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2946721987 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the checkpoint file: C:\Users\Keir\Dropbox\Physical Computational\Diels Alder\maleicexofreezets3.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) (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) (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) (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. SCF Done: E(RHF) = -605.603591253 A.U. after 1 cycles Convg = 0.1322D-08 -V/T = 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 4.75D+01 4.34D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 4.47D+00 4.54D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 4.33D-01 2.61D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 5.24D-02 9.51D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 1.18D-02 4.95D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 1.20D-03 9.79D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 1.73D-04 2.95D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 1.50D-05 9.83D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 1.11D-06 3.52D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 1.32D-07 1.14D-04. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 6.62D-09 1.69D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 1.64D-10 2.77D-06. 2 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.27D-11 6.51D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 5.77D-13 2.62D-07. 1 vectors produced by pass 14 Test12= 1.41D-13 3.33D-08 XBig12= 2.35D-14 5.33D-08. Inverted reduced A of dimension 40 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.13D-01 9.99D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.46D-02 3.48D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.46D-04 1.94D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.52D-06 1.76D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.09D-08 1.26D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 6.37D-11 8.65D-07. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 3.47D-13 6.36D-08. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.53D-15 4.44D-09. Inverted reduced A of dimension 472 with in-core refinement. Isotropic polarizability for W= 0.000000 96.30 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) (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) (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) (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 -- -20.52372 -20.47533 -20.47483 -11.35484 -11.35392 Alpha occ. eigenvalues -- -11.22300 -11.22231 -11.22169 -11.22132 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19402 -11.19366 -1.50656 -1.44278 Alpha occ. eigenvalues -- -1.39050 -1.17841 -1.11761 -1.04655 -1.04307 Alpha occ. eigenvalues -- -0.94135 -0.87698 -0.84842 -0.83772 -0.79471 Alpha occ. eigenvalues -- -0.73202 -0.70683 -0.69604 -0.69207 -0.65794 Alpha occ. eigenvalues -- -0.63646 -0.63098 -0.61805 -0.61488 -0.60936 Alpha occ. eigenvalues -- -0.57840 -0.57401 -0.57260 -0.51824 -0.51784 Alpha occ. eigenvalues -- -0.49786 -0.48472 -0.47217 -0.46048 -0.44077 Alpha occ. eigenvalues -- -0.35525 -0.32324 Alpha virt. eigenvalues -- 0.05807 0.09590 0.21746 0.22486 0.23860 Alpha virt. eigenvalues -- 0.27485 0.28345 0.28733 0.30202 0.30689 Alpha virt. eigenvalues -- 0.33304 0.33926 0.35535 0.36078 0.38315 Alpha virt. eigenvalues -- 0.38936 0.40578 0.41114 0.42104 0.44815 Alpha virt. eigenvalues -- 0.47682 0.49055 0.56540 0.57761 0.64789 Alpha virt. eigenvalues -- 0.67556 0.68332 0.72615 0.83611 0.88139 Alpha virt. eigenvalues -- 0.89027 0.90478 0.93510 0.94384 0.98048 Alpha virt. eigenvalues -- 0.98420 1.00144 1.01705 1.03183 1.03627 Alpha virt. eigenvalues -- 1.07182 1.07855 1.07983 1.10521 1.11756 Alpha virt. eigenvalues -- 1.13163 1.16326 1.18562 1.21673 1.23286 Alpha virt. eigenvalues -- 1.26238 1.26630 1.29434 1.29752 1.30150 Alpha virt. eigenvalues -- 1.32037 1.33760 1.34172 1.35385 1.38444 Alpha virt. eigenvalues -- 1.40047 1.42168 1.43183 1.50877 1.54294 Alpha virt. eigenvalues -- 1.60818 1.64329 1.70221 1.76961 1.77253 Alpha virt. eigenvalues -- 1.82424 1.88870 1.90564 1.93181 1.93626 Alpha virt. eigenvalues -- 1.96264 1.96586 2.00681 2.02864 2.09145 Alpha virt. eigenvalues -- 2.14255 2.16491 2.32314 2.43097 2.51572 Alpha virt. eigenvalues -- 2.64003 3.29742 3.57299 3.74202 3.96338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.966736 0.046083 -0.019624 0.187435 0.395172 -0.024584 2 C 0.046083 5.466248 -0.041938 -0.019631 -0.009594 0.000603 3 C -0.019624 -0.041938 5.466201 0.046084 0.000603 -0.009591 4 C 0.187435 -0.019631 0.046084 5.966708 -0.024584 0.395173 5 H 0.395172 -0.009594 0.000603 -0.024584 0.378453 -0.000122 6 H -0.024584 0.000603 -0.009591 0.395173 -0.000122 0.378447 7 C -0.026790 0.441545 -0.103383 -0.030592 -0.005092 -0.000015 8 H 0.000893 -0.036916 0.002528 -0.000005 0.000138 0.000000 9 C -0.030592 -0.103383 0.441550 -0.026784 -0.000015 -0.005091 10 H -0.000005 0.002528 -0.036915 0.000893 0.000000 0.000138 11 H 0.000445 0.000028 0.397121 -0.009912 -0.000007 0.000216 12 H -0.009916 0.397117 0.000028 0.000446 0.000216 -0.000007 13 C -0.002605 -0.063632 0.263962 -0.015577 0.000012 0.000205 14 H 0.000571 0.002906 -0.042826 -0.004774 -0.000008 0.000034 15 H -0.000019 0.003718 -0.053585 0.001202 0.000001 0.000001 16 C -0.015582 0.263961 -0.063634 -0.002607 0.000205 0.000012 17 H -0.004774 -0.042826 0.002906 0.000572 0.000034 -0.000008 18 H 0.001202 -0.053582 0.003718 -0.000019 0.000001 0.000001 19 C 0.145213 -0.005690 0.001198 -0.075617 -0.025840 0.002257 20 O -0.082098 -0.000238 0.000001 0.003662 -0.000912 -0.000003 21 O -0.104353 -0.000443 -0.000442 -0.104356 0.001394 0.001394 22 C -0.075625 0.001198 -0.005683 0.145225 0.002257 -0.025839 23 O 0.003662 0.000001 -0.000237 -0.082097 -0.000003 -0.000912 7 8 9 10 11 12 1 C -0.026790 0.000893 -0.030592 -0.000005 0.000445 -0.009916 2 C 0.441545 -0.036916 -0.103383 0.002528 0.000028 0.397117 3 C -0.103383 0.002528 0.441550 -0.036915 0.397121 0.000028 4 C -0.030592 -0.000005 -0.026784 0.000893 -0.009912 0.000446 5 H -0.005092 0.000138 -0.000015 0.000000 -0.000007 0.000216 6 H -0.000015 0.000000 -0.005091 0.000138 0.000216 -0.000007 7 C 5.267106 0.404824 0.421983 -0.034948 0.003161 -0.036367 8 H 0.404824 0.422455 -0.034948 -0.001636 -0.000032 -0.002021 9 C 0.421983 -0.034948 5.267111 0.404824 -0.036369 0.003161 10 H -0.034948 -0.001636 0.404824 0.422455 -0.002021 -0.000032 11 H 0.003161 -0.000032 -0.036369 -0.002021 0.415096 0.000001 12 H -0.036367 -0.002021 0.003161 -0.000032 0.000001 0.415093 13 C 0.009933 -0.000001 -0.105612 0.001921 -0.033033 0.002203 14 H -0.000265 0.000001 0.003845 -0.000026 -0.000601 -0.000038 15 H 0.000167 -0.000006 -0.001971 -0.000026 -0.000869 -0.000021 16 C -0.105609 0.001921 0.009933 -0.000001 0.002203 -0.033033 17 H 0.003845 -0.000026 -0.000265 0.000001 -0.000038 -0.000601 18 H -0.001970 -0.000026 0.000167 -0.000006 -0.000021 -0.000870 19 C 0.000026 -0.000020 0.000285 0.000002 -0.000021 0.000762 20 O 0.000031 0.000000 0.000002 0.000000 0.000000 0.001408 21 O -0.000014 0.000000 -0.000014 0.000000 0.000022 0.000022 22 C 0.000285 0.000002 0.000027 -0.000020 0.000761 -0.000021 23 O 0.000002 0.000000 0.000031 0.000000 0.001407 0.000000 13 14 15 16 17 18 1 C -0.002605 0.000571 -0.000019 -0.015582 -0.004774 0.001202 2 C -0.063632 0.002906 0.003718 0.263961 -0.042826 -0.053582 3 C 0.263962 -0.042826 -0.053585 -0.063634 0.002906 0.003718 4 C -0.015577 -0.004774 0.001202 -0.002607 0.000572 -0.000019 5 H 0.000012 -0.000008 0.000001 0.000205 0.000034 0.000001 6 H 0.000205 0.000034 0.000001 0.000012 -0.000008 0.000001 7 C 0.009933 -0.000265 0.000167 -0.105609 0.003845 -0.001970 8 H -0.000001 0.000001 -0.000006 0.001921 -0.000026 -0.000026 9 C -0.105612 0.003845 -0.001971 0.009933 -0.000265 0.000167 10 H 0.001921 -0.000026 -0.000026 -0.000001 0.000001 -0.000006 11 H -0.033033 -0.000601 -0.000869 0.002203 -0.000038 -0.000021 12 H 0.002203 -0.000038 -0.000021 -0.033033 -0.000601 -0.000870 13 C 5.494930 0.380058 0.396845 0.219272 -0.032874 -0.043401 14 H 0.380058 0.457501 -0.025162 -0.032872 -0.004041 0.001858 15 H 0.396845 -0.025162 0.472120 -0.043400 0.001859 -0.006038 16 C 0.219272 -0.032872 -0.043400 5.494927 0.380061 0.396840 17 H -0.032874 -0.004041 0.001859 0.380061 0.457499 -0.025160 18 H -0.043401 0.001858 -0.006038 0.396840 -0.025160 0.472121 19 C 0.002129 -0.000184 0.000004 -0.018069 0.002828 0.000034 20 O 0.000035 -0.000009 0.000000 -0.002746 0.003006 -0.000020 21 O 0.000845 0.000585 0.000026 0.000845 0.000590 0.000026 22 C -0.018074 0.002833 0.000034 0.002129 -0.000185 0.000004 23 O -0.002748 0.003012 -0.000020 0.000035 -0.000009 0.000000 19 20 21 22 23 1 C 0.145213 -0.082098 -0.104353 -0.075625 0.003662 2 C -0.005690 -0.000238 -0.000443 0.001198 0.000001 3 C 0.001198 0.000001 -0.000442 -0.005683 -0.000237 4 C -0.075617 0.003662 -0.104356 0.145225 -0.082097 5 H -0.025840 -0.000912 0.001394 0.002257 -0.000003 6 H 0.002257 -0.000003 0.001394 -0.025839 -0.000912 7 C 0.000026 0.000031 -0.000014 0.000285 0.000002 8 H -0.000020 0.000000 0.000000 0.000002 0.000000 9 C 0.000285 0.000002 -0.000014 0.000027 0.000031 10 H 0.000002 0.000000 0.000000 -0.000020 0.000000 11 H -0.000021 0.000000 0.000022 0.000761 0.001407 12 H 0.000762 0.001408 0.000022 -0.000021 0.000000 13 C 0.002129 0.000035 0.000845 -0.018074 -0.002748 14 H -0.000184 -0.000009 0.000585 0.002833 0.003012 15 H 0.000004 0.000000 0.000026 0.000034 -0.000020 16 C -0.018069 -0.002746 0.000845 0.002129 0.000035 17 H 0.002828 0.003006 0.000590 -0.000185 -0.000009 18 H 0.000034 -0.000020 0.000026 0.000004 0.000000 19 C 4.406654 0.565245 0.185078 -0.082160 -0.001272 20 O 0.565245 8.142146 -0.045013 -0.001272 -0.000001 21 O 0.185078 -0.045013 8.640019 0.185092 -0.045013 22 C -0.082160 -0.001272 0.185092 4.406642 0.565235 23 O -0.001272 -0.000001 -0.045013 0.565235 8.142159 Mulliken atomic charges: 1 1 C -0.350845 2 C -0.248065 3 C -0.248041 4 C -0.350844 5 H 0.287687 6 H 0.287688 7 C -0.207863 8 H 0.242874 9 C -0.207875 10 H 0.242874 11 H 0.262463 12 H 0.262470 13 C -0.454795 14 H 0.257604 15 H 0.255139 16 C -0.454792 17 H 0.257608 18 H 0.255140 19 C 0.897159 20 O -0.583222 21 O -0.716292 22 C 0.897156 23 O -0.583230 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063158 2 C 0.014405 3 C 0.014423 4 C -0.063155 7 C 0.035011 9 C 0.034999 13 C 0.057948 16 C 0.057956 19 C 0.897159 20 O -0.583222 21 O -0.716292 22 C 0.897156 23 O -0.583230 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.090183 2 C -0.059720 3 C -0.059639 4 C -0.090292 5 H 0.039254 6 H 0.039269 7 C -0.094234 8 H 0.058607 9 C -0.094279 10 H 0.058607 11 H 0.038217 12 H 0.038232 13 C 0.049054 14 H 0.028701 15 H 0.008260 16 C 0.049056 17 H 0.028704 18 H 0.008264 19 C 1.222254 20 O -0.765531 21 O -0.869337 22 C 1.222277 23 O -0.765540 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.050929 2 C -0.021488 3 C -0.021422 4 C -0.051023 5 H 0.000000 6 H 0.000000 7 C -0.035627 8 H 0.000000 9 C -0.035672 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.086015 14 H 0.000000 15 H 0.000000 16 C 0.086024 17 H 0.000000 18 H 0.000000 19 C 1.222254 20 O -0.765531 21 O -0.869337 22 C 1.222277 23 O -0.765540 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1847.4420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5111 Y= -0.0006 Z= -2.2076 Tot= 5.9368 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0083 YY= -84.6384 ZZ= -70.1067 XY= 0.0000 XZ= 2.0893 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7572 YY= -4.3873 ZZ= 10.1444 XY= 0.0000 XZ= 2.0893 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5755 YYY= -0.0082 ZZZ= 1.6717 XYY= 30.7238 XXY= 0.0069 XXZ= -14.3769 XZZ= 0.5400 YZZ= 0.0005 YYZ= -5.9675 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.5293 YYYY= -857.6257 ZZZZ= -408.7455 XXXY= -0.0113 XXXZ= -12.8994 YYYX= 0.0057 YYYZ= 0.0022 ZZZX= -7.5783 ZZZY= -0.0012 XXYY= -375.4133 XXZZ= -245.9180 YYZZ= -186.0763 XXYZ= 0.0043 YYXZ= -0.9446 ZZXY= 0.0011 N-N= 8.242946721987D+02 E-N=-3.065710485739D+03 KE= 6.044421603425D+02 Exact polarizability: 102.628 0.001 111.380 -5.202 0.000 74.906 Approx polarizability: 99.854 0.002 122.585 -7.897 -0.001 70.676 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 --- -647.4418 -0.5146 -0.3751 0.0000 0.0009 0.0010 Low frequencies --- 0.4221 42.4200 131.4306 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -647.4418 42.4200 131.4306 Red. masses -- 7.8759 4.4549 6.9187 Frc consts -- 1.9451 0.0047 0.0704 IR Inten -- 67.5243 0.5152 0.0050 Raman Activ -- 123.0061 0.4898 3.1646 Depolar (P) -- 0.5616 0.7500 0.7500 Depolar (U) -- 0.7192 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.29 0.11 -0.23 0.02 0.02 -0.03 -0.02 -0.15 0.04 2 6 0.33 -0.09 0.17 -0.11 0.04 0.11 0.19 0.04 0.06 3 6 0.33 0.09 0.17 0.11 0.04 -0.11 -0.19 0.04 -0.06 4 6 -0.29 -0.11 -0.23 -0.02 0.02 0.03 0.02 -0.15 -0.04 5 1 0.21 -0.04 0.10 0.05 0.07 -0.04 0.00 -0.20 0.08 6 1 0.21 0.04 0.10 -0.05 0.07 0.04 0.00 -0.20 -0.08 7 6 -0.04 -0.10 0.04 -0.05 -0.09 0.07 0.10 0.14 0.04 8 1 -0.21 0.00 -0.15 -0.07 -0.19 0.12 0.18 0.18 0.07 9 6 -0.04 0.10 0.04 0.05 -0.09 -0.07 -0.10 0.14 -0.04 10 1 -0.21 0.00 -0.15 0.07 -0.19 -0.12 -0.18 0.18 -0.07 11 1 0.13 0.06 0.07 0.17 0.04 -0.20 -0.35 0.02 -0.09 12 1 0.13 -0.06 0.07 -0.17 0.04 0.20 0.35 0.02 0.09 13 6 0.01 0.00 0.00 0.11 0.19 -0.05 -0.04 0.03 -0.01 14 1 -0.02 0.01 -0.10 0.18 0.34 -0.02 -0.03 -0.01 0.07 15 1 -0.10 -0.03 0.13 0.19 0.14 -0.11 0.01 0.08 -0.09 16 6 0.01 0.00 0.00 -0.11 0.19 0.05 0.04 0.03 0.01 17 1 -0.02 -0.01 -0.10 -0.18 0.35 0.02 0.03 -0.01 -0.07 18 1 -0.10 0.03 0.13 -0.19 0.14 0.11 -0.01 0.08 0.09 19 6 -0.03 0.01 0.00 0.00 -0.05 -0.08 -0.11 -0.06 -0.02 20 8 0.02 0.00 0.00 -0.01 -0.07 -0.18 -0.32 -0.01 -0.11 21 8 -0.01 0.00 0.03 0.00 -0.09 0.00 0.00 0.00 0.00 22 6 -0.03 -0.01 0.00 0.00 -0.05 0.08 0.11 -0.06 0.02 23 8 0.02 0.00 0.00 0.01 -0.07 0.18 0.32 -0.01 0.11 4 5 6 A A A Frequencies -- 155.0561 192.6411 230.1247 Red. masses -- 8.9856 13.6492 5.5490 Frc consts -- 0.1273 0.2984 0.1731 IR Inten -- 6.3330 0.2315 0.8702 Raman Activ -- 1.5744 0.1586 2.2014 Depolar (P) -- 0.4318 0.7497 0.7500 Depolar (U) -- 0.6032 0.8569 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.19 0.02 0.00 0.10 -0.04 0.12 -0.06 2 6 0.18 0.00 0.02 0.08 0.00 -0.01 0.23 -0.13 0.19 3 6 0.18 0.00 0.02 0.08 0.00 -0.01 -0.23 -0.13 -0.19 4 6 0.05 0.00 0.19 0.02 0.00 0.10 0.04 0.12 0.06 5 1 0.05 0.02 0.17 0.09 0.00 0.13 0.08 0.15 -0.02 6 1 0.05 -0.02 0.17 0.09 0.00 0.13 -0.08 0.15 0.02 7 6 0.12 0.00 -0.05 0.07 0.00 -0.03 0.10 -0.10 0.09 8 1 0.07 0.00 -0.08 0.05 0.00 -0.04 0.16 -0.12 0.15 9 6 0.12 0.00 -0.05 0.07 0.00 -0.03 -0.10 -0.10 -0.09 10 1 0.07 0.00 -0.08 0.05 0.00 -0.04 -0.16 -0.12 -0.15 11 1 0.20 0.01 0.04 0.08 0.00 0.00 -0.25 -0.14 -0.22 12 1 0.20 -0.01 0.04 0.08 0.00 0.00 0.25 -0.14 0.22 13 6 0.23 0.00 0.03 0.12 0.00 0.00 -0.08 -0.05 -0.09 14 1 0.22 -0.02 0.04 0.12 0.02 -0.01 -0.09 -0.13 -0.04 15 1 0.24 0.01 0.02 0.12 0.00 0.00 -0.05 0.10 -0.20 16 6 0.23 0.00 0.03 0.12 0.00 0.00 0.08 -0.05 0.09 17 1 0.22 0.02 0.04 0.12 -0.02 -0.01 0.09 -0.13 0.04 18 1 0.24 -0.01 0.02 0.12 0.00 0.00 0.05 0.10 0.20 19 6 -0.12 0.01 0.03 -0.13 -0.01 -0.04 0.04 0.07 -0.06 20 8 -0.33 0.02 -0.19 0.15 -0.04 0.23 0.10 0.05 -0.06 21 8 -0.11 0.00 0.04 -0.60 0.00 -0.50 0.00 0.05 0.00 22 6 -0.12 -0.01 0.03 -0.13 0.01 -0.04 -0.04 0.07 0.06 23 8 -0.33 -0.02 -0.19 0.15 0.04 0.23 -0.10 0.05 0.06 7 8 9 A A A Frequencies -- 263.3158 265.2121 403.2883 Red. masses -- 1.9061 3.7392 3.4716 Frc consts -- 0.0779 0.1550 0.3327 IR Inten -- 0.0142 3.6772 5.7789 Raman Activ -- 0.7876 4.9268 12.1999 Depolar (P) -- 0.7500 0.7459 0.4464 Depolar (U) -- 0.8571 0.8545 0.6173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 -0.03 0.00 0.02 0.09 0.01 0.15 2 6 0.04 0.00 0.01 0.07 0.00 -0.09 0.10 -0.02 0.04 3 6 -0.04 0.00 0.00 0.07 0.00 -0.09 0.10 0.02 0.04 4 6 0.02 0.00 0.02 -0.03 0.00 0.02 0.09 -0.01 0.15 5 1 0.00 0.00 -0.01 -0.05 0.00 0.00 0.10 0.00 0.17 6 1 0.00 0.00 0.01 -0.05 0.00 0.00 0.10 0.00 0.17 7 6 0.05 0.04 0.04 0.21 0.00 0.08 -0.08 0.00 -0.13 8 1 0.11 0.04 0.08 0.39 0.00 0.21 -0.21 -0.01 -0.22 9 6 -0.05 0.04 -0.04 0.21 0.00 0.08 -0.08 0.00 -0.13 10 1 -0.11 0.04 -0.09 0.38 0.00 0.21 -0.21 0.01 -0.22 11 1 -0.10 -0.01 0.01 0.10 0.01 -0.11 0.16 0.03 0.08 12 1 0.10 -0.01 -0.01 0.10 -0.01 -0.11 0.16 -0.03 0.08 13 6 0.16 -0.03 0.05 -0.14 0.00 -0.16 -0.15 -0.01 -0.05 14 1 0.30 0.13 0.30 -0.16 0.01 -0.27 -0.20 0.00 -0.25 15 1 0.41 -0.23 -0.11 -0.23 -0.02 -0.05 -0.32 -0.01 0.13 16 6 -0.16 -0.03 -0.05 -0.14 0.00 -0.16 -0.15 0.01 -0.05 17 1 -0.30 0.13 -0.29 -0.17 -0.01 -0.28 -0.20 0.00 -0.25 18 1 -0.41 -0.23 0.11 -0.24 0.02 -0.05 -0.32 0.01 0.13 19 6 0.00 0.00 -0.01 -0.03 0.00 0.05 0.03 0.00 0.06 20 8 0.03 0.00 0.05 -0.05 0.02 0.07 0.06 -0.04 -0.07 21 8 0.00 0.01 0.00 -0.01 0.00 0.05 -0.05 0.00 0.04 22 6 0.00 0.00 0.01 -0.03 0.00 0.05 0.03 0.00 0.06 23 8 -0.03 0.00 -0.05 -0.05 -0.02 0.07 0.06 0.04 -0.07 10 11 12 A A A Frequencies -- 436.1758 483.8090 588.0767 Red. masses -- 8.3149 6.0039 4.1026 Frc consts -- 0.9320 0.8280 0.8359 IR Inten -- 11.0855 0.3517 0.2497 Raman Activ -- 1.5555 10.4187 5.7874 Depolar (P) -- 0.7478 0.7500 0.7500 Depolar (U) -- 0.8557 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.03 -0.07 0.24 -0.04 0.27 -0.02 0.03 -0.02 2 6 0.07 0.00 0.06 -0.05 0.00 0.02 -0.02 0.03 0.15 3 6 0.07 0.00 0.06 0.05 0.00 -0.02 0.02 0.03 -0.15 4 6 0.18 0.03 -0.07 -0.24 -0.04 -0.27 0.02 0.03 0.02 5 1 0.23 0.01 -0.08 0.21 -0.19 0.38 0.04 0.06 -0.02 6 1 0.23 -0.01 -0.07 -0.21 -0.19 -0.38 -0.04 0.06 0.02 7 6 -0.07 0.01 -0.10 0.02 0.02 0.08 -0.20 0.14 0.00 8 1 -0.20 -0.01 -0.18 0.05 -0.03 0.13 -0.47 0.06 -0.14 9 6 -0.07 -0.01 -0.10 -0.02 0.02 -0.08 0.20 0.14 0.00 10 1 -0.20 0.01 -0.18 -0.05 -0.03 -0.13 0.47 0.06 0.14 11 1 0.15 0.02 0.12 -0.03 -0.01 0.03 -0.03 0.05 0.07 12 1 0.15 -0.02 0.12 0.03 -0.01 -0.03 0.03 0.05 -0.07 13 6 -0.07 -0.01 0.02 0.03 -0.11 -0.04 0.03 -0.15 -0.16 14 1 -0.11 0.00 -0.11 0.06 -0.06 -0.03 0.08 -0.09 -0.11 15 1 -0.17 0.01 0.12 0.06 -0.12 -0.06 0.09 -0.09 -0.25 16 6 -0.07 0.01 0.02 -0.03 -0.11 0.04 -0.03 -0.15 0.16 17 1 -0.11 0.00 -0.11 -0.06 -0.06 0.03 -0.08 -0.09 0.11 18 1 -0.17 -0.01 0.12 -0.06 -0.12 0.06 -0.09 -0.09 0.25 19 6 0.07 0.01 -0.08 0.13 0.07 0.14 -0.02 -0.02 -0.01 20 8 -0.22 0.20 0.24 0.03 0.04 -0.14 -0.02 -0.02 0.03 21 8 0.19 0.00 -0.22 0.00 0.06 0.00 0.00 -0.03 0.00 22 6 0.07 -0.01 -0.08 -0.13 0.07 -0.14 0.02 -0.02 0.01 23 8 -0.22 -0.20 0.24 -0.03 0.04 0.14 0.02 -0.02 -0.03 13 14 15 A A A Frequencies -- 619.4080 635.2675 648.8594 Red. masses -- 3.0795 5.8161 4.5373 Frc consts -- 0.6961 1.3829 1.1255 IR Inten -- 0.5129 0.0776 11.1489 Raman Activ -- 3.9462 16.4151 1.2355 Depolar (P) -- 0.7500 0.2756 0.7500 Depolar (U) -- 0.8571 0.4322 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 -0.05 -0.06 -0.02 -0.05 0.20 0.12 -0.01 2 6 -0.12 0.04 -0.02 0.03 0.30 0.02 0.08 -0.04 0.00 3 6 0.12 0.04 0.02 0.03 -0.30 0.02 -0.08 -0.04 0.00 4 6 -0.05 0.07 0.05 -0.06 0.02 -0.05 -0.20 0.12 0.01 5 1 0.11 0.19 -0.13 -0.12 0.00 -0.10 0.36 0.28 -0.08 6 1 -0.11 0.19 0.13 -0.12 0.00 -0.10 -0.36 0.28 0.08 7 6 0.09 0.04 0.18 0.15 0.03 -0.18 -0.03 -0.06 -0.12 8 1 0.28 -0.06 0.39 0.08 -0.20 -0.06 -0.13 0.01 -0.25 9 6 -0.09 0.04 -0.18 0.15 -0.03 -0.18 0.03 -0.06 0.12 10 1 -0.28 -0.06 -0.39 0.08 0.20 -0.06 0.13 0.01 0.25 11 1 0.02 0.03 0.05 0.10 -0.28 0.14 0.02 -0.03 -0.03 12 1 -0.02 0.03 -0.05 0.10 0.28 0.14 -0.02 -0.03 0.03 13 6 0.00 -0.07 -0.04 -0.07 -0.06 0.20 -0.01 0.05 0.03 14 1 -0.07 -0.10 -0.22 -0.11 0.02 -0.05 0.04 0.07 0.16 15 1 -0.18 -0.04 0.12 -0.16 0.12 0.22 0.12 0.02 -0.08 16 6 0.00 -0.07 0.04 -0.07 0.06 0.20 0.01 0.05 -0.03 17 1 0.07 -0.10 0.22 -0.11 -0.02 -0.05 -0.04 0.07 -0.16 18 1 0.18 -0.04 -0.12 -0.16 -0.12 0.22 -0.12 0.02 0.08 19 6 0.01 -0.05 -0.06 -0.06 -0.05 -0.05 0.15 -0.09 -0.05 20 8 -0.06 0.01 0.07 0.01 -0.07 0.02 -0.12 0.05 0.09 21 8 0.00 -0.06 0.00 0.03 0.00 0.03 0.00 -0.10 0.00 22 6 -0.01 -0.05 0.06 -0.06 0.05 -0.05 -0.15 -0.09 0.05 23 8 0.06 0.01 -0.07 0.01 0.07 0.01 0.12 0.05 -0.09 16 17 18 A A A Frequencies -- 685.7655 791.5283 810.4031 Red. masses -- 10.5919 8.3406 3.4241 Frc consts -- 2.9348 3.0788 1.3249 IR Inten -- 1.7431 20.7632 3.5187 Raman Activ -- 10.3096 0.4403 5.9745 Depolar (P) -- 0.1274 0.7500 0.3475 Depolar (U) -- 0.2259 0.8571 0.5158 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.05 -0.12 0.35 0.15 0.04 -0.03 0.02 2 6 -0.02 0.11 -0.01 0.04 0.00 0.00 0.01 -0.06 0.02 3 6 -0.02 -0.11 -0.01 -0.04 0.00 0.00 0.01 0.06 0.02 4 6 0.00 -0.05 -0.05 0.12 0.35 -0.15 0.04 0.03 0.02 5 1 -0.20 -0.21 0.08 -0.03 0.30 0.24 0.06 -0.03 0.03 6 1 -0.20 0.21 0.08 0.03 0.30 -0.24 0.06 0.03 0.03 7 6 0.05 0.00 -0.03 0.04 -0.03 -0.01 -0.05 0.02 -0.03 8 1 -0.03 -0.06 -0.04 0.07 -0.01 -0.01 0.30 0.00 0.25 9 6 0.05 0.00 -0.03 -0.04 -0.03 0.01 -0.05 -0.02 -0.03 10 1 -0.03 0.06 -0.04 -0.07 -0.01 0.01 0.30 0.00 0.25 11 1 -0.13 -0.13 -0.05 0.11 0.03 0.06 0.37 0.14 0.25 12 1 -0.13 0.13 -0.05 -0.11 0.03 -0.06 0.37 -0.14 0.25 13 6 -0.02 -0.02 0.05 -0.01 0.00 0.01 0.03 -0.01 0.00 14 1 0.00 0.06 0.04 0.01 0.01 0.09 -0.02 -0.09 -0.07 15 1 0.01 0.01 0.01 0.07 -0.01 -0.05 -0.04 0.05 0.04 16 6 -0.02 0.02 0.05 0.01 0.00 -0.01 0.03 0.01 0.00 17 1 0.00 -0.06 0.04 -0.01 0.01 -0.09 -0.02 0.09 -0.07 18 1 0.01 -0.01 0.01 -0.07 -0.01 0.05 -0.04 -0.05 0.04 19 6 0.03 0.36 0.06 -0.13 -0.04 0.28 -0.20 0.05 -0.19 20 8 0.10 0.39 -0.09 -0.08 -0.21 0.01 0.06 0.02 0.04 21 8 -0.21 0.00 0.13 0.00 -0.03 0.00 0.04 0.00 0.13 22 6 0.03 -0.36 0.06 0.13 -0.04 -0.28 -0.20 -0.05 -0.19 23 8 0.10 -0.39 -0.09 0.08 -0.21 -0.01 0.06 -0.02 0.04 19 20 21 A A A Frequencies -- 819.3770 847.7782 861.3077 Red. masses -- 1.4501 6.5407 3.5396 Frc consts -- 0.5736 2.7697 1.5471 IR Inten -- 131.1705 1.6517 12.2338 Raman Activ -- 7.8673 10.2429 16.5650 Depolar (P) -- 0.2207 0.7500 0.0223 Depolar (U) -- 0.3616 0.8571 0.0436 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.03 -0.14 -0.02 -0.17 0.02 -0.01 0.00 2 6 -0.01 0.04 0.01 -0.02 -0.04 -0.01 0.03 -0.14 -0.10 3 6 -0.01 -0.04 0.01 0.02 -0.04 0.01 0.03 0.14 -0.10 4 6 0.02 -0.02 0.03 0.14 -0.02 0.17 0.02 0.01 0.00 5 1 0.29 -0.01 0.16 -0.33 -0.03 -0.25 -0.10 0.03 -0.09 6 1 0.29 0.01 0.16 0.33 -0.03 0.25 -0.10 -0.03 -0.09 7 6 0.04 -0.02 0.05 -0.04 0.04 0.02 0.07 -0.01 -0.04 8 1 -0.31 0.04 -0.25 0.05 0.01 0.11 -0.05 0.11 -0.21 9 6 0.04 0.02 0.05 0.04 0.04 -0.02 0.07 0.01 -0.04 10 1 -0.31 -0.04 -0.25 -0.05 0.01 -0.11 -0.05 -0.11 -0.21 11 1 -0.37 -0.12 -0.21 -0.16 -0.07 -0.04 -0.07 0.11 -0.40 12 1 -0.37 0.12 -0.21 0.16 -0.07 0.04 -0.07 -0.11 -0.40 13 6 0.02 0.00 -0.04 0.04 0.01 0.00 -0.05 0.21 0.17 14 1 -0.02 -0.05 -0.10 0.00 0.04 -0.16 -0.09 0.21 0.09 15 1 -0.04 0.01 0.02 -0.04 0.01 0.08 -0.06 0.17 0.19 16 6 0.02 0.00 -0.04 -0.04 0.01 0.00 -0.05 -0.21 0.17 17 1 -0.02 0.05 -0.10 0.00 0.04 0.16 -0.09 -0.21 0.09 18 1 -0.04 -0.01 0.02 0.04 0.01 -0.08 -0.06 -0.17 0.20 19 6 -0.07 0.01 -0.06 0.33 -0.03 0.26 -0.03 0.00 -0.02 20 8 0.01 0.00 0.02 -0.07 0.04 -0.07 0.01 0.00 0.01 21 8 0.03 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 0.02 22 6 -0.07 -0.01 -0.06 -0.33 -0.03 -0.26 -0.03 0.00 -0.02 23 8 0.01 0.00 0.02 0.07 0.04 0.07 0.01 0.00 0.01 22 23 24 A A A Frequencies -- 897.3036 926.2490 937.8679 Red. masses -- 1.1941 7.1370 1.7699 Frc consts -- 0.5665 3.6076 0.9172 IR Inten -- 4.4172 1.1650 0.9720 Raman Activ -- 10.1611 4.0379 16.0191 Depolar (P) -- 0.4459 0.5379 0.7500 Depolar (U) -- 0.6167 0.6995 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.02 0.27 -0.03 -0.28 -0.05 -0.02 -0.01 2 6 0.01 0.02 0.00 0.01 0.01 0.03 0.03 0.12 0.05 3 6 0.01 -0.02 0.00 0.01 -0.01 0.03 -0.03 0.12 -0.05 4 6 -0.01 -0.02 0.02 0.27 0.03 -0.28 0.05 -0.02 0.01 5 1 0.24 -0.02 0.16 0.15 -0.14 -0.27 0.09 -0.09 0.10 6 1 0.24 0.02 0.16 0.15 0.14 -0.27 -0.09 -0.09 -0.10 7 6 0.00 -0.01 -0.02 0.00 0.01 0.02 0.08 -0.05 0.02 8 1 0.05 -0.06 0.05 -0.19 0.03 -0.13 -0.16 -0.06 -0.14 9 6 0.00 0.01 -0.02 0.00 -0.01 0.02 -0.08 -0.05 -0.02 10 1 0.05 0.06 0.05 -0.19 -0.03 -0.13 0.16 -0.06 0.14 11 1 0.04 -0.02 0.00 0.09 0.01 0.07 0.50 0.21 0.20 12 1 0.04 0.02 0.00 0.08 -0.01 0.07 -0.50 0.21 -0.20 13 6 -0.07 0.02 0.00 -0.03 -0.01 -0.02 -0.04 -0.04 0.01 14 1 0.15 0.34 0.28 0.07 0.11 0.11 -0.01 -0.09 0.17 15 1 0.27 -0.26 -0.21 0.11 -0.14 -0.10 0.06 -0.09 -0.07 16 6 -0.07 -0.02 0.00 -0.03 0.01 -0.02 0.04 -0.04 -0.01 17 1 0.15 -0.34 0.28 0.07 -0.11 0.11 0.01 -0.09 -0.17 18 1 0.27 0.26 -0.21 0.11 0.14 -0.10 -0.06 -0.09 0.07 19 6 -0.01 0.00 -0.01 -0.01 -0.06 0.06 0.05 -0.01 0.00 20 8 0.00 0.00 0.00 -0.05 -0.09 0.03 -0.01 0.01 0.00 21 8 0.02 0.00 0.00 -0.28 0.00 0.27 0.00 -0.01 0.00 22 6 -0.01 0.00 -0.01 -0.01 0.06 0.06 -0.05 -0.01 0.00 23 8 0.00 0.00 0.00 -0.05 0.09 0.03 0.01 0.01 0.00 25 26 27 A A A Frequencies -- 952.8176 973.8918 1009.9004 Red. masses -- 2.3855 1.2461 7.6774 Frc consts -- 1.2760 0.6963 4.6134 IR Inten -- 3.4042 21.5715 101.6809 Raman Activ -- 1.4829 23.2912 0.1503 Depolar (P) -- 0.7500 0.5496 0.7500 Depolar (U) -- 0.8571 0.7094 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 0.02 -0.03 0.14 -0.04 -0.14 2 6 0.00 0.07 0.09 -0.02 -0.01 -0.04 0.00 0.03 0.02 3 6 0.00 0.07 -0.09 -0.02 0.01 -0.04 0.00 0.03 -0.02 4 6 0.01 0.01 -0.01 0.00 -0.02 -0.03 -0.14 -0.04 0.14 5 1 0.07 -0.02 0.06 0.46 -0.09 0.26 0.27 0.25 -0.33 6 1 -0.07 -0.02 -0.06 0.46 0.09 0.26 -0.27 0.25 0.33 7 6 -0.10 -0.01 0.04 -0.03 -0.02 -0.04 0.01 -0.01 0.01 8 1 -0.12 -0.20 0.16 0.27 -0.07 0.21 -0.09 -0.03 -0.05 9 6 0.10 -0.01 -0.04 -0.03 0.02 -0.04 -0.01 -0.01 -0.01 10 1 0.12 -0.20 -0.16 0.27 0.07 0.21 0.09 -0.03 0.05 11 1 -0.22 0.02 -0.33 -0.09 0.00 -0.07 0.05 0.04 0.01 12 1 0.22 0.02 0.33 -0.09 0.00 -0.07 -0.05 0.04 -0.01 13 6 -0.03 -0.02 0.19 0.02 0.00 0.04 -0.01 -0.01 0.01 14 1 -0.11 -0.21 0.18 -0.07 -0.14 -0.05 -0.01 -0.02 0.03 15 1 -0.08 -0.12 0.28 -0.09 0.16 0.06 0.01 -0.03 0.00 16 6 0.03 -0.02 -0.19 0.02 0.00 0.04 0.01 -0.01 -0.01 17 1 0.11 -0.21 -0.18 -0.07 0.14 -0.05 0.01 -0.02 -0.03 18 1 0.08 -0.12 -0.28 -0.09 -0.16 0.06 -0.01 -0.03 0.00 19 6 0.00 0.00 0.00 0.03 -0.01 0.03 0.00 -0.12 0.04 20 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.17 -0.02 21 8 0.00 -0.01 0.00 -0.02 0.00 0.01 0.00 0.55 0.00 22 6 0.00 0.00 0.00 0.03 0.01 0.03 0.00 -0.12 -0.04 23 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.17 0.02 28 29 30 A A A Frequencies -- 1066.0923 1067.3584 1097.1565 Red. masses -- 2.6866 1.7611 2.2153 Frc consts -- 1.7991 1.1821 1.5712 IR Inten -- 7.2060 4.7085 22.3326 Raman Activ -- 10.1443 14.9287 2.8581 Depolar (P) -- 0.2235 0.7500 0.7500 Depolar (U) -- 0.3654 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 0.09 -0.03 -0.03 0.05 -0.01 -0.01 2 6 0.01 0.14 -0.01 0.00 0.07 0.02 0.01 -0.11 0.02 3 6 0.01 -0.14 -0.01 0.00 0.07 -0.02 -0.01 -0.11 -0.02 4 6 -0.02 0.01 -0.01 -0.09 -0.03 0.03 -0.05 -0.01 0.01 5 1 0.09 -0.09 0.10 -0.41 0.18 -0.41 -0.14 0.10 -0.18 6 1 0.09 0.09 0.10 0.41 0.18 0.41 0.14 0.10 0.18 7 6 -0.08 0.12 0.08 0.02 -0.04 -0.04 0.02 0.05 0.15 8 1 -0.11 0.13 0.07 0.07 -0.07 0.03 -0.46 0.12 -0.26 9 6 -0.08 -0.12 0.08 -0.02 -0.04 0.04 -0.02 0.05 -0.15 10 1 -0.11 -0.13 0.07 -0.07 -0.07 -0.03 0.46 0.12 0.26 11 1 0.43 -0.10 -0.13 -0.03 0.05 -0.13 0.18 -0.06 0.19 12 1 0.43 0.10 -0.13 0.03 0.05 0.13 -0.18 -0.06 -0.19 13 6 0.04 0.16 -0.05 -0.04 -0.02 -0.03 -0.02 0.04 0.08 14 1 0.00 0.20 -0.22 0.01 -0.05 0.17 -0.03 0.05 0.03 15 1 -0.03 0.25 -0.02 0.09 -0.07 -0.14 0.00 0.07 0.05 16 6 0.04 -0.16 -0.05 0.04 -0.03 0.03 0.02 0.04 -0.08 17 1 0.00 -0.20 -0.22 -0.01 -0.05 -0.17 0.03 0.05 -0.03 18 1 -0.03 -0.25 -0.02 -0.09 -0.07 0.14 0.00 0.07 -0.05 19 6 0.01 0.00 0.02 -0.06 0.05 0.07 -0.04 0.03 0.03 20 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 -0.01 0.00 -0.06 0.00 0.00 -0.04 0.00 22 6 0.01 0.00 0.02 0.06 0.05 -0.07 0.04 0.03 -0.03 23 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1116.5061 1149.1014 1161.0319 Red. masses -- 1.4135 1.5521 2.1292 Frc consts -- 1.0382 1.2075 1.6910 IR Inten -- 2.4884 0.1742 27.5936 Raman Activ -- 2.0276 0.2572 0.7482 Depolar (P) -- 0.6958 0.7500 0.7500 Depolar (U) -- 0.8206 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.01 0.01 -0.02 -0.04 0.03 -0.04 -0.10 2 6 -0.04 -0.03 -0.07 0.01 -0.06 0.00 0.02 0.02 0.02 3 6 -0.04 0.03 -0.07 -0.01 -0.06 0.00 -0.02 0.02 -0.02 4 6 -0.02 0.02 -0.01 -0.01 -0.02 0.04 -0.03 -0.04 0.10 5 1 0.14 -0.22 0.21 0.23 0.00 0.03 0.57 0.07 0.03 6 1 0.14 0.22 0.21 -0.23 0.00 -0.03 -0.57 0.07 -0.03 7 6 0.05 0.01 0.04 -0.09 0.04 0.00 0.03 -0.02 -0.03 8 1 -0.23 0.14 -0.27 0.30 -0.03 0.34 -0.02 0.03 -0.11 9 6 0.05 -0.01 0.04 0.09 0.04 0.00 -0.03 -0.02 0.03 10 1 -0.23 -0.14 -0.27 -0.30 -0.03 -0.34 0.02 0.03 0.11 11 1 0.39 0.11 0.15 0.28 0.00 0.20 0.01 0.02 -0.04 12 1 0.39 -0.11 0.15 -0.28 0.00 -0.20 -0.01 0.02 0.04 13 6 -0.02 -0.06 0.03 -0.08 0.02 0.02 0.09 -0.01 0.00 14 1 -0.03 -0.15 0.11 0.00 0.07 0.21 -0.02 -0.09 -0.23 15 1 0.01 0.01 -0.03 0.12 -0.01 -0.16 -0.13 0.05 0.18 16 6 -0.02 0.06 0.03 0.08 0.02 -0.02 -0.09 -0.01 0.00 17 1 -0.03 0.15 0.11 0.00 0.07 -0.21 0.02 -0.09 0.23 18 1 0.01 -0.01 -0.03 -0.12 -0.01 0.16 0.13 0.05 -0.18 19 6 0.00 0.01 0.02 -0.02 0.02 0.03 -0.08 0.08 0.10 20 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 21 8 0.02 0.00 -0.02 0.00 -0.02 0.00 0.00 -0.07 0.00 22 6 0.00 -0.01 0.02 0.02 0.02 -0.03 0.08 0.08 -0.10 23 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 34 35 36 A A A Frequencies -- 1166.1525 1182.1402 1189.0940 Red. masses -- 1.5245 1.5742 1.6790 Frc consts -- 1.2215 1.2961 1.3988 IR Inten -- 27.6652 15.3975 2.5794 Raman Activ -- 29.1437 1.6039 8.9100 Depolar (P) -- 0.2226 0.7500 0.4796 Depolar (U) -- 0.3641 0.8571 0.6483 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 0.03 0.03 0.00 0.04 -0.02 0.03 0.01 2 6 0.02 0.01 -0.05 0.07 -0.01 0.07 -0.07 0.00 0.02 3 6 0.02 -0.01 -0.05 -0.07 -0.01 -0.07 -0.07 0.00 0.02 4 6 -0.02 -0.08 0.03 -0.03 0.00 -0.04 -0.02 -0.03 0.01 5 1 0.20 0.54 -0.24 -0.28 0.04 -0.12 0.14 0.24 -0.09 6 1 0.20 -0.54 -0.24 0.28 0.04 0.12 0.14 -0.24 -0.09 7 6 -0.02 0.04 0.03 -0.03 0.02 -0.05 0.06 -0.10 -0.01 8 1 -0.01 0.14 -0.03 0.20 -0.02 0.14 -0.19 -0.33 -0.04 9 6 -0.02 -0.04 0.03 0.03 0.02 0.05 0.06 0.10 -0.01 10 1 -0.01 -0.14 -0.03 -0.20 -0.02 -0.14 -0.19 0.33 -0.04 11 1 0.16 -0.01 -0.14 0.34 0.07 0.20 0.13 0.07 0.38 12 1 0.16 0.01 -0.14 -0.34 0.07 -0.20 0.14 -0.07 0.38 13 6 -0.01 -0.05 0.03 0.10 0.00 0.03 0.01 0.09 -0.03 14 1 -0.01 -0.10 0.08 -0.04 -0.11 -0.24 -0.01 0.04 -0.04 15 1 0.02 -0.02 -0.02 -0.16 0.09 0.23 0.01 0.24 -0.09 16 6 -0.01 0.05 0.03 -0.10 0.00 -0.03 0.01 -0.09 -0.03 17 1 -0.01 0.10 0.08 0.04 -0.11 0.24 -0.01 -0.04 -0.04 18 1 0.02 0.02 -0.02 0.16 0.09 -0.23 0.01 -0.24 -0.09 19 6 0.04 -0.02 -0.04 0.00 -0.01 -0.02 0.02 -0.01 -0.01 20 8 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 21 8 -0.04 0.00 0.04 0.00 0.01 0.00 -0.02 0.00 0.02 22 6 0.04 0.02 -0.04 0.00 -0.01 0.02 0.02 0.01 -0.01 23 8 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1294.3478 1303.3121 1317.4838 Red. masses -- 1.2204 2.0950 1.5865 Frc consts -- 1.2046 2.0967 1.6225 IR Inten -- 1.1529 221.2919 114.7630 Raman Activ -- 9.8165 61.2424 10.8492 Depolar (P) -- 0.7500 0.2228 0.2190 Depolar (U) -- 0.8571 0.3644 0.3593 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.07 0.05 -0.02 0.02 0.03 -0.03 2 6 0.05 0.04 -0.05 0.02 0.02 -0.03 -0.02 0.00 -0.01 3 6 -0.05 0.04 0.05 0.02 -0.02 -0.03 -0.02 0.00 -0.01 4 6 0.00 0.00 0.00 0.07 -0.05 -0.02 0.02 -0.03 -0.03 5 1 0.01 0.02 -0.02 -0.04 0.10 -0.11 0.15 0.21 -0.11 6 1 -0.01 0.02 0.02 -0.04 -0.10 -0.11 0.15 -0.21 -0.11 7 6 -0.03 -0.04 0.02 -0.03 -0.05 0.02 0.00 0.02 0.00 8 1 -0.17 -0.35 0.14 -0.17 -0.41 0.17 0.15 0.34 -0.13 9 6 0.03 -0.04 -0.02 -0.03 0.05 0.02 0.00 -0.02 0.00 10 1 0.17 -0.35 -0.14 -0.17 0.41 0.17 0.15 -0.34 -0.13 11 1 -0.29 0.06 0.47 0.19 -0.03 -0.31 -0.16 0.03 0.34 12 1 0.29 0.06 -0.47 0.19 0.03 -0.31 -0.16 -0.03 0.34 13 6 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.01 0.01 14 1 0.01 0.03 -0.03 -0.04 -0.19 0.14 0.05 0.25 -0.17 15 1 -0.01 0.09 -0.02 0.02 0.05 -0.05 -0.04 0.04 0.04 16 6 -0.01 0.01 0.01 -0.01 0.02 0.01 0.01 0.01 0.01 17 1 -0.01 0.03 0.03 -0.04 0.19 0.14 0.05 -0.25 -0.17 18 1 0.01 0.09 0.02 0.02 -0.06 -0.05 -0.04 -0.04 0.04 19 6 -0.01 0.00 0.00 -0.12 0.06 0.10 -0.08 0.05 0.09 20 8 0.00 0.00 0.00 0.01 -0.03 -0.01 0.01 -0.01 -0.01 21 8 0.00 -0.01 0.00 0.08 0.00 -0.07 0.05 0.00 -0.05 22 6 0.01 0.00 0.00 -0.12 -0.06 0.10 -0.08 -0.05 0.09 23 8 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.01 -0.01 40 41 42 A A A Frequencies -- 1380.0448 1407.6473 1419.9597 Red. masses -- 1.1121 1.8134 1.0864 Frc consts -- 1.2479 2.1171 1.2907 IR Inten -- 4.9921 21.8764 1.5977 Raman Activ -- 8.5953 31.5861 3.9260 Depolar (P) -- 0.5576 0.2893 0.7500 Depolar (U) -- 0.7160 0.4487 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.02 0.03 0.02 0.00 0.00 0.01 2 6 0.04 0.01 0.02 0.05 0.00 -0.09 0.03 0.00 0.02 3 6 0.04 -0.01 0.02 0.05 0.00 -0.09 -0.03 0.00 -0.02 4 6 0.01 -0.01 0.01 0.02 -0.03 0.02 0.00 0.00 -0.01 5 1 -0.08 -0.04 0.01 -0.17 -0.12 0.06 0.01 0.04 -0.02 6 1 -0.08 0.04 0.01 -0.17 0.12 0.06 -0.01 0.04 0.02 7 6 0.00 0.01 -0.01 -0.05 -0.07 0.06 0.00 0.00 -0.01 8 1 0.08 0.17 -0.06 -0.07 -0.11 0.07 -0.02 -0.04 0.00 9 6 0.00 -0.01 -0.01 -0.05 0.07 0.06 0.00 0.00 0.01 10 1 0.08 -0.17 -0.06 -0.07 0.11 0.07 0.02 -0.04 0.00 11 1 -0.13 -0.03 0.08 -0.04 0.00 0.05 0.01 0.01 0.01 12 1 -0.13 0.03 0.08 -0.04 0.00 0.05 -0.01 0.01 -0.01 13 6 -0.04 0.01 -0.01 -0.01 -0.09 0.06 -0.05 -0.01 0.00 14 1 -0.07 -0.23 0.22 0.09 0.43 -0.29 0.09 0.48 -0.19 15 1 0.13 0.42 -0.35 0.04 0.29 -0.16 -0.06 -0.42 0.20 16 6 -0.04 -0.01 -0.01 -0.01 0.09 0.06 0.05 -0.01 0.00 17 1 -0.07 0.23 0.22 0.09 -0.43 -0.29 -0.09 0.48 0.19 18 1 0.13 -0.42 -0.35 0.04 -0.29 -0.16 0.06 -0.42 -0.20 19 6 -0.01 0.00 0.00 0.02 -0.02 -0.04 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 22 6 -0.01 0.00 0.00 0.02 0.02 -0.04 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1465.3534 1515.0375 1529.0271 Red. masses -- 1.5289 1.3793 1.4033 Frc consts -- 1.9342 1.8654 1.9330 IR Inten -- 4.8852 7.4930 1.1146 Raman Activ -- 1.6440 0.3272 0.3156 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.07 0.10 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.02 0.00 -0.06 0.02 0.09 3 6 0.01 0.00 0.00 0.00 0.02 0.00 0.06 0.02 -0.09 4 6 0.08 -0.07 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.23 0.58 -0.28 0.00 0.01 -0.01 -0.01 0.00 0.00 6 1 -0.23 0.58 0.28 0.00 0.01 0.01 0.01 0.00 0.00 7 6 0.00 0.00 0.00 0.02 0.01 -0.02 -0.01 -0.06 0.00 8 1 0.02 0.03 0.00 -0.02 -0.08 0.02 0.23 0.42 -0.16 9 6 0.00 0.00 0.00 -0.02 0.01 0.02 0.01 -0.06 0.00 10 1 -0.02 0.03 0.00 0.02 -0.08 -0.02 -0.23 0.42 0.16 11 1 -0.01 0.00 -0.02 0.05 0.02 -0.11 -0.27 0.03 0.38 12 1 0.01 0.00 0.02 -0.05 0.02 0.11 0.27 0.03 -0.38 13 6 0.00 0.00 0.00 -0.01 -0.09 0.08 -0.02 0.00 0.04 14 1 -0.01 -0.05 0.02 0.07 0.36 -0.23 -0.01 0.06 -0.02 15 1 0.01 0.02 -0.02 0.06 0.46 -0.24 0.03 0.04 -0.02 16 6 0.00 0.00 0.00 0.01 -0.09 -0.08 0.02 0.00 -0.04 17 1 0.01 -0.05 -0.02 -0.07 0.36 0.23 0.01 0.06 0.02 18 1 -0.01 0.02 0.02 -0.06 0.46 0.24 -0.03 0.04 0.02 19 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1545.5392 1600.9266 1655.5346 Red. masses -- 2.3411 1.7031 3.6749 Frc consts -- 3.2948 2.5718 5.9344 IR Inten -- 31.2991 4.0385 7.2502 Raman Activ -- 92.8476 5.2851 5.9702 Depolar (P) -- 0.2791 0.4931 0.7428 Depolar (U) -- 0.4364 0.6605 0.8524 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.19 0.00 0.01 0.05 0.00 0.01 0.21 -0.02 2 6 0.00 0.06 -0.06 -0.08 0.00 0.11 -0.05 -0.09 0.05 3 6 0.00 -0.06 -0.06 -0.08 0.00 0.11 -0.05 0.09 0.05 4 6 0.05 -0.19 0.00 0.01 -0.05 0.00 0.01 -0.21 -0.02 5 1 -0.30 -0.16 0.17 -0.05 -0.02 0.04 -0.13 -0.10 0.21 6 1 -0.30 0.16 0.17 -0.05 0.02 0.04 -0.13 0.10 0.21 7 6 -0.03 -0.08 0.02 0.02 -0.09 -0.03 0.08 0.22 -0.05 8 1 0.11 0.19 -0.06 0.20 0.26 -0.17 -0.19 -0.28 0.12 9 6 -0.03 0.08 0.02 0.02 0.09 -0.03 0.08 -0.22 -0.05 10 1 0.11 -0.19 -0.06 0.20 -0.26 -0.17 -0.19 0.28 0.12 11 1 0.02 -0.03 0.22 0.31 0.00 -0.42 -0.07 0.09 0.00 12 1 0.02 0.03 0.22 0.31 0.00 -0.42 -0.07 -0.09 0.00 13 6 0.01 0.07 0.00 0.01 -0.04 -0.01 0.01 -0.05 -0.02 14 1 -0.07 -0.21 0.10 0.06 0.15 -0.10 0.15 0.22 0.10 15 1 -0.02 -0.31 0.19 -0.01 0.13 -0.07 -0.17 0.23 0.05 16 6 0.01 -0.07 0.00 0.01 0.04 -0.01 0.01 0.05 -0.02 17 1 -0.07 0.21 0.10 0.06 -0.15 -0.10 0.15 -0.22 0.10 18 1 -0.02 0.31 0.19 -0.01 -0.13 -0.07 -0.17 -0.23 0.05 19 6 0.01 -0.01 -0.03 0.00 0.00 0.00 0.01 0.00 -0.02 20 8 -0.01 -0.02 0.02 0.00 -0.01 0.00 -0.01 -0.02 0.01 21 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.01 0.01 -0.03 0.00 0.00 0.00 0.01 0.00 -0.02 23 8 -0.01 0.02 0.02 0.00 0.01 0.00 -0.01 0.02 0.01 49 50 51 A A A Frequencies -- 1669.4447 1702.8815 1725.2538 Red. masses -- 1.1683 1.1368 2.6365 Frc consts -- 1.9184 1.9423 4.6237 IR Inten -- 17.4937 6.2572 14.1900 Raman Activ -- 14.0459 19.3667 12.3455 Depolar (P) -- 0.7500 0.7008 0.7500 Depolar (U) -- 0.8571 0.8241 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 0.00 0.00 2 6 0.02 0.01 -0.02 0.01 0.02 -0.02 0.11 0.07 -0.12 3 6 -0.02 0.01 0.02 0.01 -0.02 -0.02 -0.11 0.07 0.12 4 6 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 5 1 0.00 0.00 0.00 0.01 0.01 -0.03 -0.02 -0.01 -0.01 6 1 0.00 0.00 0.00 0.01 -0.01 -0.03 0.02 -0.01 0.01 7 6 -0.03 -0.03 0.03 -0.01 -0.03 0.01 -0.13 -0.10 0.12 8 1 0.03 0.13 -0.02 0.03 0.04 -0.01 0.10 0.42 -0.05 9 6 0.03 -0.03 -0.03 -0.01 0.03 0.01 0.13 -0.10 -0.12 10 1 -0.03 0.13 0.02 0.03 -0.04 -0.01 -0.10 0.42 0.05 11 1 0.03 0.02 -0.04 0.00 -0.02 0.01 0.12 0.09 -0.20 12 1 -0.03 0.02 0.04 0.00 0.02 0.01 -0.12 0.09 0.20 13 6 0.01 -0.04 -0.04 0.01 -0.02 -0.05 0.01 0.00 0.00 14 1 0.22 0.19 0.40 0.21 0.16 0.44 -0.09 -0.03 -0.32 15 1 -0.35 0.23 0.23 -0.35 0.19 0.25 0.18 -0.09 -0.15 16 6 -0.01 -0.04 0.04 0.01 0.02 -0.05 -0.01 0.00 0.00 17 1 -0.22 0.19 -0.40 0.21 -0.16 0.44 0.09 -0.03 0.32 18 1 0.35 0.23 -0.23 -0.35 -0.19 0.25 -0.18 -0.09 0.15 19 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1980.6623 2064.4916 3206.8319 Red. masses -- 12.7057 12.3336 1.0742 Frc consts -- 29.3676 30.9719 6.5087 IR Inten -- 637.9315 229.8758 9.0420 Raman Activ -- 34.3207 96.4322 54.1731 Depolar (P) -- 0.7500 0.1211 0.7500 Depolar (U) -- 0.8571 0.2160 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.02 -0.03 -0.04 0.02 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 4 6 -0.02 0.05 0.02 -0.03 0.04 0.02 0.00 0.00 0.00 5 1 -0.05 -0.09 0.05 0.08 0.13 -0.03 0.00 0.00 0.00 6 1 0.05 -0.09 -0.05 0.08 -0.13 -0.03 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 11 1 0.04 0.00 0.00 0.02 -0.01 0.01 0.00 0.01 0.00 12 1 -0.04 0.00 0.00 0.02 0.01 0.01 0.00 0.01 0.00 13 6 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.04 14 1 0.01 -0.03 0.04 -0.01 -0.04 0.02 0.10 -0.03 -0.01 15 1 -0.02 0.01 0.03 0.00 -0.01 0.01 -0.48 -0.21 -0.46 16 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.04 17 1 -0.01 -0.03 -0.04 -0.01 0.04 0.02 -0.10 -0.03 0.01 18 1 0.02 0.01 -0.03 0.00 0.01 0.01 0.48 -0.21 0.46 19 6 -0.22 -0.51 0.16 0.19 0.54 -0.14 0.00 0.00 0.00 20 8 0.13 0.34 -0.09 -0.11 -0.32 0.08 0.00 0.00 0.00 21 8 0.00 0.02 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 22 6 0.22 -0.51 -0.16 0.19 -0.54 -0.14 0.00 0.00 0.00 23 8 -0.13 0.34 0.09 -0.11 0.32 0.08 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3228.0425 3290.0642 3304.6879 Red. masses -- 1.0708 1.0882 1.0914 Frc consts -- 6.5742 6.9402 7.0225 IR Inten -- 20.7248 3.3015 7.8833 Raman Activ -- 182.1588 18.4161 38.7044 Depolar (P) -- 0.1831 0.7500 0.5740 Depolar (U) -- 0.3096 0.8571 0.7293 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 11 1 0.00 -0.02 0.00 -0.01 0.04 0.00 -0.01 0.05 0.00 12 1 0.00 0.02 0.00 0.01 0.04 0.00 -0.01 -0.05 0.00 13 6 -0.03 -0.02 -0.04 -0.06 0.02 0.01 -0.06 0.02 0.01 14 1 -0.15 0.05 0.03 0.62 -0.25 -0.19 0.61 -0.25 -0.19 15 1 0.47 0.20 0.46 0.05 0.03 0.06 0.09 0.05 0.10 16 6 -0.03 0.02 -0.04 0.06 0.02 -0.01 -0.06 -0.02 0.01 17 1 -0.15 -0.05 0.03 -0.63 -0.25 0.19 0.61 0.25 -0.19 18 1 0.47 -0.20 0.46 -0.05 0.03 -0.06 0.09 -0.05 0.10 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3339.3916 3350.3960 3362.7612 Red. masses -- 1.0856 1.0878 1.0936 Frc consts -- 7.1327 7.1942 7.2865 IR Inten -- 1.1665 4.0932 10.0587 Raman Activ -- 48.9413 88.7537 19.7130 Depolar (P) -- 0.7500 0.7498 0.7500 Depolar (U) -- 0.8571 0.8570 0.8571 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 0.03 0.00 0.01 0.05 0.01 -0.01 -0.05 0.00 3 6 0.00 0.03 0.00 0.01 -0.05 0.01 0.01 -0.05 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 -0.01 6 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 7 6 0.03 -0.03 -0.04 0.02 -0.02 -0.03 0.02 -0.01 -0.02 8 1 -0.33 0.31 0.44 -0.23 0.22 0.31 -0.17 0.16 0.23 9 6 -0.03 -0.03 0.04 0.02 0.02 -0.03 -0.02 -0.01 0.02 10 1 0.33 0.31 -0.44 -0.23 -0.22 0.31 0.17 0.16 -0.23 11 1 0.04 -0.32 0.04 -0.07 0.54 -0.06 -0.08 0.61 -0.07 12 1 -0.04 -0.32 -0.04 -0.07 -0.54 -0.06 0.08 0.61 0.07 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 -0.01 -0.01 -0.04 0.02 0.01 -0.03 0.01 0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 -0.01 0.01 -0.04 -0.02 0.01 0.03 0.01 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3373.0022 3470.0056 3487.6148 Red. masses -- 1.0984 1.0909 1.1004 Frc consts -- 7.3630 7.7394 7.8860 IR Inten -- 13.0640 0.1235 1.2555 Raman Activ -- 212.3999 42.8323 73.3560 Depolar (P) -- 0.1480 0.7500 0.1017 Depolar (U) -- 0.2578 0.8571 0.1847 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.04 -0.05 0.02 -0.04 -0.05 2 6 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.02 -0.04 0.05 0.02 0.04 -0.05 5 1 0.00 0.00 0.00 -0.22 0.42 0.52 -0.22 0.42 0.52 6 1 0.00 0.00 0.00 0.22 0.42 -0.52 -0.22 -0.42 0.52 7 6 -0.03 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.28 -0.27 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.03 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.28 0.27 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.06 0.44 -0.05 0.00 0.01 0.00 0.00 -0.01 0.00 12 1 -0.06 -0.44 -0.05 0.00 0.01 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 1 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1501.126642003.195222628.46543 X 1.00000 0.00000 -0.00152 Y 0.00000 1.00000 0.00000 Z 0.00152 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05770 0.04324 0.03295 Rotational constants (GHZ): 1.20226 0.90093 0.68661 1 imaginary frequencies ignored. Zero-point vibrational energy 513160.0 (Joules/Mol) 122.64818 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 61.03 189.10 223.09 277.17 331.10 (Kelvin) 378.85 381.58 580.24 627.56 696.09 846.11 891.19 914.01 933.56 986.66 1138.83 1165.99 1178.90 1219.76 1239.23 1291.02 1332.66 1349.38 1370.89 1401.21 1453.02 1533.87 1535.69 1578.56 1606.40 1653.30 1670.46 1677.83 1700.83 1710.84 1862.28 1875.17 1895.56 1985.57 2025.29 2043.00 2108.31 2179.80 2199.93 2223.68 2303.37 2381.94 2401.96 2450.06 2482.25 2849.73 2970.34 4613.91 4644.43 4733.66 4754.70 4804.63 4820.47 4838.26 4852.99 4992.56 5017.89 Zero-point correction= 0.195452 (Hartree/Particle) Thermal correction to Energy= 0.204912 Thermal correction to Enthalpy= 0.205857 Thermal correction to Gibbs Free Energy= 0.159902 Sum of electronic and zero-point Energies= -605.408139 Sum of electronic and thermal Energies= -605.398679 Sum of electronic and thermal Enthalpies= -605.397735 Sum of electronic and thermal Free Energies= -605.443689 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.584 37.054 96.719 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.448 Vibrational 126.807 31.092 24.833 Vibration 1 0.595 1.980 5.143 Vibration 2 0.612 1.922 2.925 Vibration 3 0.620 1.897 2.609 Vibration 4 0.635 1.850 2.202 Vibration 5 0.652 1.795 1.878 Vibration 6 0.670 1.740 1.640 Vibration 7 0.671 1.737 1.627 Vibration 8 0.769 1.463 0.951 Vibration 9 0.797 1.391 0.839 Vibration 10 0.840 1.286 0.700 Vibration 11 0.945 1.057 0.471 Vibration 12 0.979 0.991 0.417 Q Log10(Q) Ln(Q) Total Bot 0.281983D-73 -73.549777 -169.354619 Total V=0 0.224833D+17 16.351860 37.651549 Vib (Bot) 0.300013D-87 -87.522860 -201.528833 Vib (Bot) 1 0.487656D+01 0.688113 1.584439 Vib (Bot) 2 0.155057D+01 0.190491 0.438621 Vib (Bot) 3 0.130578D+01 0.115868 0.266797 Vib (Bot) 4 0.103792D+01 0.016166 0.037223 Vib (Bot) 5 0.855830D+00 -0.067612 -0.155683 Vib (Bot) 6 0.736429D+00 -0.132869 -0.305943 Vib (Bot) 7 0.730471D+00 -0.136397 -0.314066 Vib (Bot) 8 0.440891D+00 -0.355668 -0.818957 Vib (Bot) 9 0.397537D+00 -0.400622 -0.922467 Vib (Bot) 10 0.344556D+00 -0.462740 -1.065498 Vib (Bot) 11 0.257021D+00 -0.590032 -1.358599 Vib (Bot) 12 0.236245D+00 -0.626637 -1.442885 Vib (V=0) 0.239208D+03 2.378777 5.477336 Vib (V=0) 1 0.540212D+01 0.732564 1.686792 Vib (V=0) 2 0.212919D+01 0.328214 0.755741 Vib (V=0) 3 0.189823D+01 0.278349 0.640922 Vib (V=0) 4 0.165208D+01 0.218031 0.502035 Vib (V=0) 5 0.149118D+01 0.173531 0.399570 Vib (V=0) 6 0.139013D+01 0.143055 0.329396 Vib (V=0) 7 0.138521D+01 0.141514 0.325848 Vib (V=0) 8 0.116662D+01 0.066930 0.154113 Vib (V=0) 9 0.113878D+01 0.056439 0.129955 Vib (V=0) 10 0.110722D+01 0.044235 0.101854 Vib (V=0) 11 0.106219D+01 0.026203 0.060334 Vib (V=0) 12 0.105300D+01 0.022429 0.051646 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100639D+07 6.002768 13.821884 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000849 0.000000416 -0.000000785 2 6 -0.000000978 -0.000000368 0.000000819 3 6 0.000000292 -0.000000385 -0.000000104 4 6 -0.000000147 -0.000002238 0.000000307 5 1 -0.000000604 -0.000000112 0.000000265 6 1 0.000000553 -0.000000049 0.000000159 7 6 0.000000308 0.000000489 -0.000000312 8 1 -0.000000075 0.000000062 0.000000040 9 6 0.000000114 -0.000000271 0.000000653 10 1 0.000000102 0.000000009 -0.000000099 11 1 -0.000000256 -0.000000086 -0.000000534 12 1 -0.000000115 0.000000146 0.000000480 13 6 0.000000170 0.000001044 -0.000001001 14 1 0.000000859 0.000000152 -0.000000294 15 1 -0.000000353 0.000000300 -0.000000289 16 6 -0.000001008 0.000002262 0.000001428 17 1 -0.000001080 -0.000001608 -0.000000223 18 1 -0.000000020 0.000000528 -0.000000098 19 6 -0.000000495 0.000000337 -0.000000752 20 8 -0.000000110 0.000000034 0.000000439 21 8 0.000001812 -0.000001180 0.000000097 22 6 0.000000169 0.000000239 0.000000258 23 8 0.000000012 0.000000279 -0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002262 RMS 0.000000689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001829 RMS 0.000000469 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04828 0.00111 0.00397 0.00892 0.01114 Eigenvalues --- 0.01580 0.01661 0.01812 0.02107 0.02108 Eigenvalues --- 0.02470 0.02958 0.03111 0.03755 0.03810 Eigenvalues --- 0.03976 0.04601 0.04733 0.05002 0.05064 Eigenvalues --- 0.05289 0.05475 0.05928 0.06104 0.06957 Eigenvalues --- 0.07803 0.08421 0.08812 0.09751 0.10424 Eigenvalues --- 0.11701 0.13027 0.13957 0.14138 0.14210 Eigenvalues --- 0.16250 0.16874 0.20950 0.21845 0.25183 Eigenvalues --- 0.25994 0.26955 0.27806 0.29437 0.30156 Eigenvalues --- 0.35587 0.36392 0.36500 0.36935 0.38000 Eigenvalues --- 0.38571 0.38887 0.39664 0.39749 0.39780 Eigenvalues --- 0.39805 0.42456 0.42632 0.47414 0.48258 Eigenvalues --- 0.51406 1.01949 1.03424 Eigenvectors required to have negative eigenvalues: R1 R8 D17 D15 R15 1 0.57140 0.57139 -0.13648 0.13646 0.13071 R2 D53 D30 D34 D60 1 -0.12980 -0.12672 0.12671 -0.11905 0.11905 Angle between quadratic step and forces= 76.01 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27208 0.00000 0.00000 0.00008 0.00008 4.27216 R2 2.59483 0.00000 0.00000 0.00000 0.00000 2.59484 R3 2.00937 0.00000 0.00000 0.00000 0.00000 2.00937 R4 2.79952 0.00000 0.00000 0.00000 0.00000 2.79951 R5 2.58899 0.00000 0.00000 0.00000 0.00000 2.58899 R6 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 R7 2.87016 0.00000 0.00000 -0.00001 -0.00001 2.87016 R8 4.27224 0.00000 0.00000 -0.00009 -0.00009 4.27216 R9 2.58899 0.00000 0.00000 0.00000 0.00000 2.58899 R10 2.02952 0.00000 0.00000 0.00000 0.00000 2.02953 R11 2.87015 0.00000 0.00000 0.00001 0.00001 2.87016 R12 2.00937 0.00000 0.00000 0.00000 0.00000 2.00937 R13 2.79951 0.00000 0.00000 0.00000 0.00000 2.79951 R14 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R15 2.64107 0.00000 0.00000 0.00000 0.00000 2.64107 R16 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R17 2.03897 0.00000 0.00000 0.00000 0.00000 2.03897 R18 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R19 2.94575 0.00000 0.00000 0.00000 0.00000 2.94575 R20 2.03897 0.00000 0.00000 0.00000 0.00000 2.03897 R21 2.04992 0.00000 0.00000 0.00000 0.00000 2.04993 R22 2.25098 0.00000 0.00000 0.00000 0.00000 2.25098 R23 2.63714 0.00000 0.00000 0.00001 0.00001 2.63715 R24 2.63716 0.00000 0.00000 -0.00001 -0.00001 2.63715 R25 2.25098 0.00000 0.00000 0.00000 0.00000 2.25098 A1 1.87457 0.00000 0.00000 0.00000 0.00000 1.87457 A2 1.57937 0.00000 0.00000 -0.00005 -0.00005 1.57932 A3 1.68113 0.00000 0.00000 0.00004 0.00004 1.68117 A4 2.20951 0.00000 0.00000 0.00000 0.00000 2.20951 A5 1.88507 0.00000 0.00000 0.00000 0.00000 1.88507 A6 2.08969 0.00000 0.00000 0.00001 0.00001 2.08969 A7 1.64393 0.00000 0.00000 0.00000 0.00000 1.64393 A8 1.71385 0.00000 0.00000 0.00001 0.00001 1.71387 A9 1.72120 0.00000 0.00000 -0.00002 -0.00002 1.72118 A10 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A11 2.08745 0.00000 0.00000 0.00000 0.00000 2.08745 A12 2.02428 0.00000 0.00000 0.00000 0.00000 2.02428 A13 1.64392 0.00000 0.00000 0.00000 0.00000 1.64393 A14 1.71387 0.00000 0.00000 -0.00001 -0.00001 1.71387 A15 1.72116 0.00000 0.00000 0.00002 0.00002 1.72118 A16 2.09544 0.00000 0.00000 0.00000 0.00000 2.09544 A17 2.08745 0.00000 0.00000 0.00000 0.00000 2.08745 A18 2.02428 0.00000 0.00000 0.00000 0.00000 2.02428 A19 1.87458 0.00000 0.00000 0.00000 0.00000 1.87457 A20 2.20952 0.00000 0.00000 0.00000 0.00000 2.20951 A21 1.88507 0.00000 0.00000 0.00000 0.00000 1.88507 A22 1.57928 0.00000 0.00000 0.00004 0.00004 1.57932 A23 1.68118 0.00000 0.00000 -0.00001 -0.00001 1.68117 A24 2.08971 0.00000 0.00000 -0.00001 -0.00001 2.08969 A25 2.09583 0.00000 0.00000 0.00000 0.00000 2.09583 A26 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A27 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A28 2.07678 0.00000 0.00000 0.00000 0.00000 2.07678 A29 2.09584 0.00000 0.00000 0.00000 0.00000 2.09583 A30 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A31 1.94444 0.00000 0.00000 0.00000 0.00000 1.94444 A32 1.84979 0.00000 0.00000 0.00000 0.00000 1.84978 A33 1.96503 0.00000 0.00000 0.00001 0.00001 1.96504 A34 1.85451 0.00000 0.00000 0.00000 0.00000 1.85452 A35 1.94904 0.00000 0.00000 -0.00001 -0.00001 1.94903 A36 1.89408 0.00000 0.00000 0.00000 0.00000 1.89408 A37 1.96505 0.00000 0.00000 -0.00001 -0.00001 1.96504 A38 1.94445 0.00000 0.00000 -0.00001 -0.00001 1.94444 A39 1.84978 0.00000 0.00000 0.00001 0.00001 1.84978 A40 1.94903 0.00000 0.00000 -0.00001 -0.00001 1.94903 A41 1.89407 0.00000 0.00000 0.00001 0.00001 1.89408 A42 1.85451 0.00000 0.00000 0.00000 0.00000 1.85452 A43 2.28816 0.00000 0.00000 0.00000 0.00000 2.28816 A44 1.86172 0.00000 0.00000 0.00000 0.00000 1.86172 A45 2.13314 0.00000 0.00000 -0.00001 -0.00001 2.13313 A46 1.92328 0.00000 0.00000 0.00000 0.00000 1.92328 A47 1.86172 0.00000 0.00000 0.00000 0.00000 1.86172 A48 2.28817 0.00000 0.00000 -0.00001 -0.00001 2.28816 A49 2.13312 0.00000 0.00000 0.00001 0.00001 2.13313 D1 -1.00964 0.00000 0.00000 0.00010 0.00010 -1.00954 D2 -3.12492 0.00000 0.00000 0.00009 0.00009 -3.12483 D3 1.09874 0.00000 0.00000 0.00009 0.00009 1.09883 D4 1.23947 0.00000 0.00000 0.00008 0.00008 1.23955 D5 -0.87581 0.00000 0.00000 0.00008 0.00008 -0.87574 D6 -2.93534 0.00000 0.00000 0.00008 0.00008 -2.93526 D7 -2.94941 0.00000 0.00000 0.00008 0.00008 -2.94933 D8 1.21849 0.00000 0.00000 0.00008 0.00008 1.21857 D9 -0.84104 0.00000 0.00000 0.00008 0.00008 -0.84096 D10 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D11 1.81724 0.00000 0.00000 -0.00005 -0.00005 1.81718 D12 -1.79587 0.00000 0.00000 -0.00010 -0.00010 -1.79596 D13 -1.81714 0.00000 0.00000 -0.00004 -0.00004 -1.81718 D14 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D15 2.67007 0.00000 0.00000 -0.00003 -0.00003 2.67004 D16 1.79603 0.00000 0.00000 -0.00007 -0.00007 1.79596 D17 -2.67002 0.00000 0.00000 -0.00001 -0.00001 -2.67004 D18 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D19 -1.26092 0.00000 0.00000 0.00007 0.00007 -1.26085 D20 1.86048 0.00000 0.00000 0.00007 0.00007 1.86056 D21 3.09126 0.00000 0.00000 0.00006 0.00006 3.09132 D22 -0.07051 0.00000 0.00000 0.00006 0.00006 -0.07046 D23 0.38314 0.00000 0.00000 0.00004 0.00004 0.38318 D24 -2.77863 0.00000 0.00000 0.00003 0.00003 -2.77860 D25 -1.71507 0.00000 0.00000 -0.00003 -0.00003 -1.71510 D26 1.17724 0.00000 0.00000 -0.00002 -0.00002 1.17723 D27 0.06481 0.00000 0.00000 -0.00001 -0.00001 0.06480 D28 2.95712 0.00000 0.00000 0.00000 0.00000 2.95712 D29 2.78123 0.00000 0.00000 -0.00001 -0.00001 2.78123 D30 -0.60964 0.00000 0.00000 0.00000 0.00000 -0.60964 D31 -1.16945 0.00000 0.00000 0.00007 0.00007 -1.16939 D32 1.03577 0.00000 0.00000 0.00005 0.00005 1.03583 D33 3.04561 0.00000 0.00000 0.00006 0.00006 3.04567 D34 0.57328 0.00000 0.00000 0.00006 0.00006 0.57334 D35 2.77851 0.00000 0.00000 0.00004 0.00004 2.77855 D36 -1.49484 0.00000 0.00000 0.00005 0.00005 -1.49480 D37 -2.97671 0.00000 0.00000 0.00006 0.00006 -2.97665 D38 -0.77148 0.00000 0.00000 0.00004 0.00004 -0.77144 D39 1.23835 0.00000 0.00000 0.00005 0.00005 1.23840 D40 1.00944 0.00000 0.00000 0.00010 0.00010 1.00954 D41 -1.23963 0.00000 0.00000 0.00008 0.00008 -1.23955 D42 2.94924 0.00000 0.00000 0.00009 0.00009 2.94933 D43 3.12474 0.00000 0.00000 0.00009 0.00009 3.12483 D44 0.87566 0.00000 0.00000 0.00008 0.00008 0.87574 D45 -1.21866 0.00000 0.00000 0.00009 0.00009 -1.21857 D46 -1.09892 0.00000 0.00000 0.00009 0.00009 -1.09883 D47 2.93518 0.00000 0.00000 0.00008 0.00008 2.93526 D48 0.84087 0.00000 0.00000 0.00009 0.00009 0.84096 D49 -1.17721 0.00000 0.00000 -0.00002 -0.00002 -1.17723 D50 1.71512 0.00000 0.00000 -0.00003 -0.00003 1.71510 D51 -2.95712 0.00000 0.00000 -0.00001 -0.00001 -2.95712 D52 -0.06478 0.00000 0.00000 -0.00002 -0.00002 -0.06480 D53 0.60963 0.00000 0.00000 0.00001 0.00001 0.60964 D54 -2.78122 0.00000 0.00000 0.00000 0.00000 -2.78123 D55 -1.03590 0.00000 0.00000 0.00007 0.00007 -1.03583 D56 -3.04574 0.00000 0.00000 0.00007 0.00007 -3.04567 D57 1.16932 0.00000 0.00000 0.00007 0.00007 1.16939 D58 -2.77861 0.00000 0.00000 0.00006 0.00006 -2.77855 D59 1.49474 0.00000 0.00000 0.00005 0.00005 1.49480 D60 -0.57339 0.00000 0.00000 0.00005 0.00005 -0.57334 D61 0.77137 0.00000 0.00000 0.00007 0.00007 0.77144 D62 -1.23847 0.00000 0.00000 0.00007 0.00007 -1.23840 D63 2.97658 0.00000 0.00000 0.00007 0.00007 2.97665 D64 0.07042 0.00000 0.00000 0.00004 0.00004 0.07046 D65 -3.09136 0.00000 0.00000 0.00004 0.00004 -3.09132 D66 -1.86060 0.00000 0.00000 0.00004 0.00004 -1.86056 D67 1.26080 0.00000 0.00000 0.00005 0.00005 1.26085 D68 2.77860 0.00000 0.00000 0.00000 0.00000 2.77860 D69 -0.38318 0.00000 0.00000 0.00001 0.00001 -0.38318 D70 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D71 -2.89408 0.00000 0.00000 -0.00003 -0.00003 -2.89411 D72 2.89413 0.00000 0.00000 -0.00003 -0.00003 2.89411 D73 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D74 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D75 -2.20269 0.00000 0.00000 -0.00006 -0.00006 -2.20275 D76 2.04204 0.00000 0.00000 -0.00007 -0.00007 2.04198 D77 2.20282 0.00000 0.00000 -0.00007 -0.00007 2.20275 D78 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D79 -2.03840 0.00000 0.00000 -0.00006 -0.00006 -2.03846 D80 -2.04190 0.00000 0.00000 -0.00008 -0.00008 -2.04198 D81 2.03852 0.00000 0.00000 -0.00006 -0.00006 2.03846 D82 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D83 0.11731 0.00000 0.00000 -0.00003 -0.00003 0.11728 D84 -3.04226 0.00000 0.00000 -0.00003 -0.00003 -3.04229 D85 -0.11728 0.00000 0.00000 0.00000 0.00000 -0.11728 D86 3.04230 0.00000 0.00000 -0.00001 -0.00001 3.04229 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000318 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-4.105863D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2607 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3731 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0633 -DE/DX = 0.0 ! ! R4 R(1,19) 1.4814 -DE/DX = 0.0 ! ! R5 R(2,7) 1.37 -DE/DX = 0.0 ! ! R6 R(2,12) 1.074 -DE/DX = 0.0 ! ! R7 R(2,16) 1.5188 -DE/DX = 0.0 ! ! R8 R(3,4) 2.2608 -DE/DX = 0.0 ! ! R9 R(3,9) 1.37 -DE/DX = 0.0 ! ! R10 R(3,11) 1.074 -DE/DX = 0.0 ! ! R11 R(3,13) 1.5188 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0633 -DE/DX = 0.0 ! ! R13 R(4,22) 1.4814 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0731 -DE/DX = 0.0 ! ! R15 R(7,9) 1.3976 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0731 -DE/DX = 0.0 ! ! R17 R(13,14) 1.079 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0848 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5588 -DE/DX = 0.0 ! ! R20 R(16,17) 1.079 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0848 -DE/DX = 0.0 ! ! R22 R(19,20) 1.1912 -DE/DX = 0.0 ! ! R23 R(19,21) 1.3955 -DE/DX = 0.0 ! ! R24 R(21,22) 1.3955 -DE/DX = 0.0 ! ! R25 R(22,23) 1.1912 -DE/DX = 0.0 ! ! A1 A(2,1,4) 107.4049 -DE/DX = 0.0 ! ! A2 A(2,1,5) 90.4915 -DE/DX = 0.0 ! ! A3 A(2,1,19) 96.3217 -DE/DX = 0.0 ! ! A4 A(4,1,5) 126.5954 -DE/DX = 0.0 ! ! A5 A(4,1,19) 108.0064 -DE/DX = 0.0 ! ! A6 A(5,1,19) 119.7301 -DE/DX = 0.0 ! ! A7 A(1,2,7) 94.1901 -DE/DX = 0.0 ! ! A8 A(1,2,12) 98.1965 -DE/DX = 0.0 ! ! A9 A(1,2,16) 98.6172 -DE/DX = 0.0 ! ! A10 A(7,2,12) 120.0596 -DE/DX = 0.0 ! ! A11 A(7,2,16) 119.6023 -DE/DX = 0.0 ! ! A12 A(12,2,16) 115.9828 -DE/DX = 0.0 ! ! A13 A(4,3,9) 94.1898 -DE/DX = 0.0 ! ! A14 A(4,3,11) 98.1977 -DE/DX = 0.0 ! ! A15 A(4,3,13) 98.6154 -DE/DX = 0.0 ! ! A16 A(9,3,11) 120.0599 -DE/DX = 0.0 ! ! A17 A(9,3,13) 119.6023 -DE/DX = 0.0 ! ! A18 A(11,3,13) 115.9829 -DE/DX = 0.0 ! ! A19 A(1,4,3) 107.4054 -DE/DX = 0.0 ! ! A20 A(1,4,6) 126.5959 -DE/DX = 0.0 ! ! A21 A(1,4,22) 108.0063 -DE/DX = 0.0 ! ! A22 A(3,4,6) 90.486 -DE/DX = 0.0 ! ! A23 A(3,4,22) 96.3243 -DE/DX = 0.0 ! ! A24 A(6,4,22) 119.7314 -DE/DX = 0.0 ! ! A25 A(2,7,8) 120.0823 -DE/DX = 0.0 ! ! A26 A(2,7,9) 118.9907 -DE/DX = 0.0 ! ! A27 A(8,7,9) 119.3768 -DE/DX = 0.0 ! ! A28 A(3,9,7) 118.9907 -DE/DX = 0.0 ! ! A29 A(3,9,10) 120.0826 -DE/DX = 0.0 ! ! A30 A(7,9,10) 119.3767 -DE/DX = 0.0 ! ! A31 A(3,13,14) 111.408 -DE/DX = 0.0 ! ! A32 A(3,13,15) 105.9849 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.5881 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.2557 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.6716 -DE/DX = 0.0 ! ! A36 A(15,13,16) 108.5227 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.5889 -DE/DX = 0.0 ! ! A38 A(2,16,17) 111.4086 -DE/DX = 0.0 ! ! A39 A(2,16,18) 105.9844 -DE/DX = 0.0 ! ! A40 A(13,16,17) 111.6714 -DE/DX = 0.0 ! ! A41 A(13,16,18) 108.5221 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.2557 -DE/DX = 0.0 ! ! A43 A(1,19,20) 131.1018 -DE/DX = 0.0 ! ! A44 A(1,19,21) 106.6685 -DE/DX = 0.0 ! ! A45 A(20,19,21) 122.2197 -DE/DX = 0.0 ! ! A46 A(19,21,22) 110.196 -DE/DX = 0.0 ! ! A47 A(4,22,21) 106.6687 -DE/DX = 0.0 ! ! A48 A(4,22,23) 131.1024 -DE/DX = 0.0 ! ! A49 A(21,22,23) 122.2189 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.8479 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.0447 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 62.9532 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 71.0164 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -50.1804 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -168.1825 -DE/DX = 0.0 ! ! D7 D(19,1,2,7) -168.989 -DE/DX = 0.0 ! ! D8 D(19,1,2,12) 69.8142 -DE/DX = 0.0 ! ! D9 D(19,1,2,16) -48.1879 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0061 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) 104.12 -DE/DX = 0.0 ! ! D12 D(2,1,4,22) -102.8957 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -104.1145 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) -0.0007 -DE/DX = 0.0 ! ! D15 D(5,1,4,22) 152.9836 -DE/DX = 0.0 ! ! D16 D(19,1,4,3) 102.905 -DE/DX = 0.0 ! ! D17 D(19,1,4,6) -152.9811 -DE/DX = 0.0 ! ! D18 D(19,1,4,22) 0.0032 -DE/DX = 0.0 ! ! D19 D(2,1,19,20) -72.2457 -DE/DX = 0.0 ! ! D20 D(2,1,19,21) 106.5979 -DE/DX = 0.0 ! ! D21 D(4,1,19,20) 177.1164 -DE/DX = 0.0 ! ! D22 D(4,1,19,21) -4.0401 -DE/DX = 0.0 ! ! D23 D(5,1,19,20) 21.9525 -DE/DX = 0.0 ! ! D24 D(5,1,19,21) -159.2039 -DE/DX = 0.0 ! ! D25 D(1,2,7,8) -98.2661 -DE/DX = 0.0 ! ! D26 D(1,2,7,9) 67.4511 -DE/DX = 0.0 ! ! D27 D(12,2,7,8) 3.7135 -DE/DX = 0.0 ! ! D28 D(12,2,7,9) 169.4307 -DE/DX = 0.0 ! ! D29 D(16,2,7,8) 159.353 -DE/DX = 0.0 ! ! D30 D(16,2,7,9) -34.9298 -DE/DX = 0.0 ! ! D31 D(1,2,16,13) -67.0048 -DE/DX = 0.0 ! ! D32 D(1,2,16,17) 59.3455 -DE/DX = 0.0 ! ! D33 D(1,2,16,18) 174.5006 -DE/DX = 0.0 ! ! D34 D(7,2,16,13) 32.8465 -DE/DX = 0.0 ! ! D35 D(7,2,16,17) 159.1968 -DE/DX = 0.0 ! ! D36 D(7,2,16,18) -85.6481 -DE/DX = 0.0 ! ! D37 D(12,2,16,13) -170.5532 -DE/DX = 0.0 ! ! D38 D(12,2,16,17) -44.2028 -DE/DX = 0.0 ! ! D39 D(12,2,16,18) 70.9523 -DE/DX = 0.0 ! ! D40 D(9,3,4,1) 57.8369 -DE/DX = 0.0 ! ! D41 D(9,3,4,6) -71.0258 -DE/DX = 0.0 ! ! D42 D(9,3,4,22) 168.9789 -DE/DX = 0.0 ! ! D43 D(11,3,4,1) 179.0342 -DE/DX = 0.0 ! ! D44 D(11,3,4,6) 50.1715 -DE/DX = 0.0 ! ! D45 D(11,3,4,22) -69.8238 -DE/DX = 0.0 ! ! D46 D(13,3,4,1) -62.9637 -DE/DX = 0.0 ! ! D47 D(13,3,4,6) 168.1736 -DE/DX = 0.0 ! ! D48 D(13,3,4,22) 48.1783 -DE/DX = 0.0 ! ! D49 D(4,3,9,7) -67.4493 -DE/DX = 0.0 ! ! D50 D(4,3,9,10) 98.2693 -DE/DX = 0.0 ! ! D51 D(11,3,9,7) -169.4303 -DE/DX = 0.0 ! ! D52 D(11,3,9,10) -3.7117 -DE/DX = 0.0 ! ! D53 D(13,3,9,7) 34.9292 -DE/DX = 0.0 ! ! D54 D(13,3,9,10) -159.3522 -DE/DX = 0.0 ! ! D55 D(4,3,13,14) -59.3526 -DE/DX = 0.0 ! ! D56 D(4,3,13,15) -174.5078 -DE/DX = 0.0 ! ! D57 D(4,3,13,16) 66.997 -DE/DX = 0.0 ! ! D58 D(9,3,13,14) -159.2024 -DE/DX = 0.0 ! ! D59 D(9,3,13,15) 85.6425 -DE/DX = 0.0 ! ! D60 D(9,3,13,16) -32.8528 -DE/DX = 0.0 ! ! D61 D(11,3,13,14) 44.1962 -DE/DX = 0.0 ! ! D62 D(11,3,13,15) -70.959 -DE/DX = 0.0 ! ! D63 D(11,3,13,16) 170.5458 -DE/DX = 0.0 ! ! D64 D(1,4,22,21) 4.0348 -DE/DX = 0.0 ! ! D65 D(1,4,22,23) -177.122 -DE/DX = 0.0 ! ! D66 D(3,4,22,21) -106.6046 -DE/DX = 0.0 ! ! D67 D(3,4,22,23) 72.2386 -DE/DX = 0.0 ! ! D68 D(6,4,22,21) 159.202 -DE/DX = 0.0 ! ! D69 D(6,4,22,23) -21.9548 -DE/DX = 0.0 ! ! D70 D(2,7,9,3) 0.0022 -DE/DX = 0.0 ! ! D71 D(2,7,9,10) -165.8186 -DE/DX = 0.0 ! ! D72 D(8,7,9,3) 165.8217 -DE/DX = 0.0 ! ! D73 D(8,7,9,10) 0.0009 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) 0.0044 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) -126.2046 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) 117.0005 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) 126.2122 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) 0.0032 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) -116.7916 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) -116.9923 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) 116.7987 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) 0.0038 -DE/DX = 0.0 ! ! D83 D(1,19,21,22) 6.7215 -DE/DX = 0.0 ! ! D84 D(20,19,21,22) -174.3085 -DE/DX = 0.0 ! ! D85 D(19,21,22,4) -6.7196 -DE/DX = 0.0 ! ! D86 D(19,21,22,23) 174.3107 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-WINLOVELACE|Freq|RHF|3-21G|C10H10O3|KEIR|02-Dec-2013|0||#N Ge om=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Maleic exo freeze 3||0,1|C,0.3446327679,0.6575071688,-1.1809944203|C,-1.456454005 9,1.2947837238,0.0275864218|C,-1.286719962,-1.4208332223,0.1875648361| C,0.4302411736,-0.7105728198,-1.1003270679|H,-0.0015693616,1.223075197 4,-2.0122031836|H,0.1630746239,-1.4081599844,-1.857045968|C,-2.3361146 194,0.5308774603,-0.6932777539|H,-2.9198548177,0.9766744326,-1.4756848 624|C,-2.2490645869,-0.8615877679,-0.6112642662|H,-2.7672149114,-1.464 7952579,-1.3318954838|H,-1.0908482686,-2.4755320749,0.1358558288|H,-1. 3926408836,2.3522998413,-0.1485312385|C,-0.8968893631,-0.7344923191,1. 4851693446|H,0.0770627995,-1.0537019981,1.822384157|H,-1.6048466637,-1 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0000006,-0.00000004,-0.00000011,0.00000027,-0.00000065,-0.00000010,0., 0.00000010,0.00000026,0.00000009,0.00000053,0.00000012,-0.00000015,-0. 00000048,-0.00000017,-0.00000104,0.00000100,-0.00000086,-0.00000015,0. 00000029,0.00000035,-0.00000030,0.00000029,0.00000101,-0.00000226,-0.0 0000143,0.00000108,0.00000161,0.00000022,0.00000002,-0.00000053,0.0000 0010,0.00000050,-0.00000034,0.00000075,0.00000011,-0.00000003,-0.00000 044,-0.00000181,0.00000118,-0.00000010,-0.00000017,-0.00000024,-0.0000 0026,-0.00000001,-0.00000028,0.00000045|||@ IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 Job cpu time: 0 days 0 hours 3 minutes 26.0 seconds. File lengths (MBytes): RWF= 68 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 13:53:12 2013.