Entering Link 1 = C:\G09W\l1.exe PID= 4812. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 05-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\fc1510\Year 3\3rdyearlabmodule3\PART_2\DIELS_ALDER_OPT_FRE 2.chk ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-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; ------------------- diels_alder_opt_fre ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.29239 2.17083 0.26414 C 1.7584 2.14315 0.37536 C 0.88789 4.55128 0.37536 C -0.22525 3.60311 0.26498 H 0.01641 1.47525 1.09721 H -0.88109 3.96095 1.09914 H 0.50681 5.60554 0.37539 H 2.13948 1.0889 0.37536 C 1.73983 4.30754 1.618 H 2.59622 5.02895 1.63086 H 1.12586 4.4983 2.53487 C 2.25702 2.8751 1.61833 H 3.37673 2.86715 1.63225 H 1.90569 2.33626 2.53497 O 2.76448 3.93422 -3.1252 C 2.4498 4.2599 -0.819 C 2.84437 2.80921 -1.05983 H 3.10903 4.92429 -0.20831 H 3.79322 2.40878 -0.6259 C 3.06205 2.67881 -2.50765 O 3.43496 1.67578 -3.10863 C 2.45274 4.919 -2.13576 O 2.23036 6.10275 -2.3715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4705 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5229 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1198 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.121 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.5262 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.919 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4664 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.121 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.5262 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.9877 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1198 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1198 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1198 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.523 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1198 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1198 calculate D2E/DX2 analytically ! ! R17 R(15,20) 1.4304 calculate D2E/DX2 analytically ! ! R18 R(15,22) 1.4304 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.5226 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.1176 calculate D2E/DX2 analytically ! ! R21 R(16,22) 1.4725 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.1176 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.4699 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.2273 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.2273 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 110.8866 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 100.2381 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.0 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 110.8921 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 112.2267 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 120.0714 calculate D2E/DX2 analytically ! ! A7 A(8,2,12) 109.8744 calculate D2E/DX2 analytically ! ! A8 A(8,2,17) 97.703 calculate D2E/DX2 analytically ! ! A9 A(12,2,17) 104.9362 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 110.4898 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 112.4419 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 117.1601 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 109.8724 calculate D2E/DX2 analytically ! ! A14 A(7,3,16) 113.8916 calculate D2E/DX2 analytically ! ! A15 A(9,3,16) 91.5585 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 110.4956 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.0 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 100.4801 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 109.4719 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 109.4747 calculate D2E/DX2 analytically ! ! A21 A(3,9,12) 109.8738 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.4666 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.2564 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.2576 calculate D2E/DX2 analytically ! ! A25 A(2,12,9) 109.8743 calculate D2E/DX2 analytically ! ! A26 A(2,12,13) 109.4741 calculate D2E/DX2 analytically ! ! A27 A(2,12,14) 109.4742 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.2578 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.2562 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 107.4643 calculate D2E/DX2 analytically ! ! A31 A(20,15,22) 110.5455 calculate D2E/DX2 analytically ! ! A32 A(3,16,17) 115.999 calculate D2E/DX2 analytically ! ! A33 A(3,16,18) 92.7525 calculate D2E/DX2 analytically ! ! A34 A(3,16,22) 118.2469 calculate D2E/DX2 analytically ! ! A35 A(17,16,18) 120.0 calculate D2E/DX2 analytically ! ! A36 A(17,16,22) 106.5299 calculate D2E/DX2 analytically ! ! A37 A(18,16,22) 102.7899 calculate D2E/DX2 analytically ! ! A38 A(2,17,16) 93.7698 calculate D2E/DX2 analytically ! ! A39 A(2,17,19) 93.7684 calculate D2E/DX2 analytically ! ! A40 A(2,17,20) 142.1529 calculate D2E/DX2 analytically ! ! A41 A(16,17,19) 120.0 calculate D2E/DX2 analytically ! ! A42 A(16,17,20) 106.1827 calculate D2E/DX2 analytically ! ! A43 A(19,17,20) 102.9989 calculate D2E/DX2 analytically ! ! A44 A(15,20,17) 108.4569 calculate D2E/DX2 analytically ! ! A45 A(15,20,21) 124.6865 calculate D2E/DX2 analytically ! ! A46 A(17,20,21) 126.8566 calculate D2E/DX2 analytically ! ! A47 A(15,22,16) 108.1099 calculate D2E/DX2 analytically ! ! A48 A(15,22,23) 124.7966 calculate D2E/DX2 analytically ! ! A49 A(16,22,23) 127.0935 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 179.9664 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 56.6631 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) -67.2782 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 52.178 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -71.1254 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 164.9333 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0581 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -116.0482 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 116.161 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0547 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,9) -56.1529 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) -177.3738 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) 65.0661 calculate D2E/DX2 analytically ! ! D14 D(8,2,12,9) 179.9743 calculate D2E/DX2 analytically ! ! D15 D(8,2,12,13) 58.7535 calculate D2E/DX2 analytically ! ! D16 D(8,2,12,14) -58.8066 calculate D2E/DX2 analytically ! ! D17 D(17,2,12,9) 75.8551 calculate D2E/DX2 analytically ! ! D18 D(17,2,12,13) -45.3658 calculate D2E/DX2 analytically ! ! D19 D(17,2,12,14) -162.9259 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,16) 69.8632 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,19) -169.7052 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,20) -52.8222 calculate D2E/DX2 analytically ! ! D23 D(8,2,17,16) -170.5236 calculate D2E/DX2 analytically ! ! D24 D(8,2,17,19) -50.092 calculate D2E/DX2 analytically ! ! D25 D(8,2,17,20) 66.791 calculate D2E/DX2 analytically ! ! D26 D(12,2,17,16) -57.4986 calculate D2E/DX2 analytically ! ! D27 D(12,2,17,19) 62.933 calculate D2E/DX2 analytically ! ! D28 D(12,2,17,20) 179.816 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 179.9684 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,6) -52.2981 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) -56.873 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,6) 70.8605 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,1) 47.3073 calculate D2E/DX2 analytically ! ! D34 D(16,3,4,6) 175.0408 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,10) 177.6868 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,11) -64.7513 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,12) 56.4694 calculate D2E/DX2 analytically ! ! D38 D(7,3,9,10) -58.8097 calculate D2E/DX2 analytically ! ! D39 D(7,3,9,11) 58.7523 calculate D2E/DX2 analytically ! ! D40 D(7,3,9,12) 179.973 calculate D2E/DX2 analytically ! ! D41 D(16,3,9,10) 57.3354 calculate D2E/DX2 analytically ! ! D42 D(16,3,9,11) 174.8974 calculate D2E/DX2 analytically ! ! D43 D(16,3,9,12) -63.8819 calculate D2E/DX2 analytically ! ! D44 D(4,3,16,17) -37.8608 calculate D2E/DX2 analytically ! ! D45 D(4,3,16,18) -163.3385 calculate D2E/DX2 analytically ! ! D46 D(4,3,16,22) 90.555 calculate D2E/DX2 analytically ! ! D47 D(7,3,16,17) -168.9743 calculate D2E/DX2 analytically ! ! D48 D(7,3,16,18) 65.548 calculate D2E/DX2 analytically ! ! D49 D(7,3,16,22) -40.5585 calculate D2E/DX2 analytically ! ! D50 D(9,3,16,17) 78.4457 calculate D2E/DX2 analytically ! ! D51 D(9,3,16,18) -47.032 calculate D2E/DX2 analytically ! ! D52 D(9,3,16,22) -153.1385 calculate D2E/DX2 analytically ! ! D53 D(3,9,12,2) 0.0447 calculate D2E/DX2 analytically ! ! D54 D(3,9,12,13) 120.794 calculate D2E/DX2 analytically ! ! D55 D(3,9,12,14) -120.7038 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,2) -120.7007 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 0.0487 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 118.5509 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,2) 120.7943 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -118.4563 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 0.0458 calculate D2E/DX2 analytically ! ! D62 D(22,15,20,17) 4.2275 calculate D2E/DX2 analytically ! ! D63 D(22,15,20,21) -175.7735 calculate D2E/DX2 analytically ! ! D64 D(20,15,22,16) -4.2115 calculate D2E/DX2 analytically ! ! D65 D(20,15,22,23) 175.7895 calculate D2E/DX2 analytically ! ! D66 D(3,16,17,2) -13.5248 calculate D2E/DX2 analytically ! ! D67 D(3,16,17,19) -110.0764 calculate D2E/DX2 analytically ! ! D68 D(3,16,17,20) 133.9478 calculate D2E/DX2 analytically ! ! D69 D(18,16,17,2) 96.5517 calculate D2E/DX2 analytically ! ! D70 D(18,16,17,19) 0.0 calculate D2E/DX2 analytically ! ! D71 D(18,16,17,20) -115.9758 calculate D2E/DX2 analytically ! ! D72 D(22,16,17,2) -147.4726 calculate D2E/DX2 analytically ! ! D73 D(22,16,17,19) 115.9758 calculate D2E/DX2 analytically ! ! D74 D(22,16,17,20) 0.0 calculate D2E/DX2 analytically ! ! D75 D(3,16,22,15) -130.2262 calculate D2E/DX2 analytically ! ! D76 D(3,16,22,23) 49.7728 calculate D2E/DX2 analytically ! ! D77 D(17,16,22,15) 2.5012 calculate D2E/DX2 analytically ! ! D78 D(17,16,22,23) -177.4998 calculate D2E/DX2 analytically ! ! D79 D(18,16,22,15) 129.5286 calculate D2E/DX2 analytically ! ! D80 D(18,16,22,23) -50.4724 calculate D2E/DX2 analytically ! ! D81 D(2,17,20,15) 116.5108 calculate D2E/DX2 analytically ! ! D82 D(2,17,20,21) -63.4882 calculate D2E/DX2 analytically ! ! D83 D(16,17,20,15) -2.5062 calculate D2E/DX2 analytically ! ! D84 D(16,17,20,21) 177.4948 calculate D2E/DX2 analytically ! ! D85 D(19,17,20,15) -129.4701 calculate D2E/DX2 analytically ! ! D86 D(19,17,20,21) 50.5309 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 0.292388 2.170834 0.264144 2 6 0 1.758400 2.143153 0.375356 3 6 0 0.887894 4.551284 0.375356 4 6 0 -0.225248 3.603113 0.264983 5 1 0 0.016414 1.475253 1.097209 6 1 0 -0.881091 3.960952 1.099141 7 1 0 0.506806 5.605539 0.375388 8 1 0 2.139476 1.088902 0.375358 9 6 0 1.739825 4.307540 1.618004 10 1 0 2.596218 5.028953 1.630860 11 1 0 1.125863 4.498300 2.534874 12 6 0 2.257016 2.875098 1.618331 13 1 0 3.376726 2.867147 1.632246 14 1 0 1.905693 2.336260 2.534968 15 8 0 2.764483 3.934218 -3.125198 16 6 0 2.449801 4.259897 -0.819003 17 6 0 2.844375 2.809206 -1.059831 18 1 0 3.109033 4.924285 -0.208306 19 1 0 3.793225 2.408783 -0.625902 20 6 0 3.062050 2.678810 -2.507648 21 8 0 3.434963 1.675782 -3.108629 22 6 0 2.452741 4.918995 -2.135759 23 8 0 2.230360 6.102752 -2.371499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470485 0.000000 3 C 2.456326 2.560640 0.000000 4 C 1.522948 2.465467 1.466389 0.000000 5 H 1.119818 2.000419 3.277578 2.297561 0.000000 6 H 2.297563 3.285601 2.000417 1.119821 2.642767 7 H 3.443189 3.681658 1.121018 2.134901 4.221466 8 H 2.143521 1.121010 3.681650 3.453311 2.275462 9 C 2.914365 2.495815 1.526228 2.487648 3.356072 10 H 3.917192 3.256696 2.173207 3.443735 4.423681 11 H 3.356783 3.257351 2.173236 2.789133 3.526552 12 C 2.487886 1.526220 2.495813 2.919450 2.692848 13 H 3.445243 2.173228 3.257357 3.922406 3.676320 14 H 2.790477 2.173226 3.256712 3.361347 2.525443 15 O 4.550649 4.058816 4.019482 4.532268 5.605988 16 C 3.192463 2.526881 1.987700 2.960114 4.165030 17 C 2.945006 1.919043 2.987041 3.436278 3.798633 18 H 3.967138 3.146357 2.326638 3.617585 4.812949 19 H 3.620036 2.283328 3.746168 4.285816 4.254984 20 C 3.951189 3.209072 4.067533 4.398653 4.870261 21 O 4.636426 3.894541 5.185964 5.337884 5.423629 22 C 4.240171 3.806981 2.981552 3.829717 5.314803 23 O 5.114912 4.842146 3.428481 4.385116 6.192514 6 7 8 9 10 6 H 0.000000 7 H 2.270406 0.000000 8 H 4.230409 4.802668 0.000000 9 C 2.694169 2.179273 3.473258 0.000000 10 H 3.676280 2.504856 4.160397 1.119826 0.000000 11 H 2.525458 2.504514 4.161119 1.119817 1.805762 12 C 3.361005 3.473248 2.179287 1.522950 2.180437 13 H 4.428275 4.161120 2.504538 2.180454 2.298391 14 H 3.530919 4.160391 2.504890 2.180431 2.923154 15 O 5.579961 4.488265 4.554157 4.866956 4.883323 16 C 3.855319 2.648122 3.402647 2.538767 2.571908 17 C 4.457216 3.917085 2.348637 3.261262 3.496952 18 H 4.307960 2.752524 3.998858 2.364426 1.912189 19 H 5.218643 4.692800 2.340831 3.585644 3.659384 20 C 5.495560 4.838069 3.419163 4.628396 4.781989 21 O 6.446368 6.012941 3.763094 5.669277 5.866004 22 C 4.743086 3.250210 4.590583 3.869478 3.770954 23 O 5.129696 3.280739 5.717707 4.402220 4.160021 11 12 13 14 15 11 H 0.000000 12 C 2.180446 0.000000 13 H 2.922633 1.119825 0.000000 14 H 2.298380 1.119820 1.805737 0.000000 15 O 5.919432 4.886750 4.913935 5.943775 0.000000 16 C 3.613604 2.809880 2.967754 3.904555 2.350240 17 C 4.327611 2.742605 2.744819 3.745314 2.353248 18 H 3.411665 2.874318 2.773285 3.958718 3.099549 19 H 4.633724 2.759342 2.341538 3.682273 3.103505 20 C 5.699684 4.208362 4.156106 5.184832 1.430371 21 O 6.719202 5.016978 4.888623 5.884308 2.355918 22 C 4.873643 4.278903 4.388814 5.365209 1.430371 23 O 5.278889 5.131978 5.273829 6.193972 2.357094 16 17 18 19 20 16 C 0.000000 17 C 1.522560 0.000000 18 H 1.117564 2.295364 0.000000 19 H 2.295364 1.117564 2.640124 0.000000 20 C 2.392950 1.469885 3.214240 2.036787 0.000000 21 O 3.590345 2.414750 4.367021 2.613346 1.227317 22 C 1.472503 2.400460 2.036128 3.221448 2.351167 23 O 2.419611 3.597907 2.615388 4.374364 3.526134 21 22 23 21 O 0.000000 22 C 3.525574 0.000000 23 O 4.646772 1.227317 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.737388 -1.036040 1.355830 2 6 0 1.215367 -1.356519 0.019000 3 6 0 1.436992 1.175490 0.329946 4 6 0 1.869913 0.469873 1.540310 5 1 0 2.649946 -1.684810 1.373949 6 1 0 2.880010 0.928500 1.693163 7 1 0 1.534041 2.283975 0.466053 8 1 0 1.118354 -2.464999 -0.117111 9 6 0 2.211155 0.735226 -0.909493 10 1 0 1.813537 1.272087 -1.808210 11 1 0 3.288425 1.019673 -0.797383 12 6 0 2.079882 -0.770790 -1.094051 13 1 0 1.616239 -1.000773 -2.087102 14 1 0 3.090264 -1.253248 -1.075078 15 8 0 -2.483820 0.291100 0.293514 16 6 0 -0.288121 0.611939 -0.480824 17 6 0 -0.583760 -0.881326 -0.450104 18 1 0 -0.058584 1.116273 -1.451343 19 1 0 -0.571223 -1.473054 -1.398075 20 6 0 -1.975356 -1.014164 0.004184 21 8 0 -2.614590 -2.055041 0.123608 22 6 0 -1.518825 1.291767 -0.043254 23 8 0 -1.710193 2.501896 0.029362 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2378708 0.7104839 0.5512834 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.2892342859 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.113094346935 A.U. after 15 cycles Convg = 0.4915D-08 -V/T = 1.0024 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.23D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.74D-03 Max=2.25D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.72D-04 Max=6.97D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.25D-04 Max=1.42D-03 LinEq1: Iter= 4 NonCon= 69 RMS=2.84D-05 Max=4.45D-04 LinEq1: Iter= 5 NonCon= 37 RMS=5.71D-06 Max=7.11D-05 LinEq1: Iter= 6 NonCon= 3 RMS=1.54D-06 Max=2.81D-05 LinEq1: Iter= 7 NonCon= 0 RMS=2.48D-07 Max=1.45D-06 Linear equations converged to 1.000D-06 1.000D-05 after 7 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.52517 -1.45351 -1.43828 -1.37086 -1.20760 Alpha occ. eigenvalues -- -1.17080 -1.15156 -0.99074 -0.86879 -0.86567 Alpha occ. eigenvalues -- -0.83202 -0.78040 -0.67426 -0.66977 -0.65506 Alpha occ. eigenvalues -- -0.62843 -0.62517 -0.59911 -0.57639 -0.56954 Alpha occ. eigenvalues -- -0.55541 -0.53209 -0.52635 -0.51851 -0.50053 Alpha occ. eigenvalues -- -0.48039 -0.47088 -0.46798 -0.45493 -0.42422 Alpha occ. eigenvalues -- -0.42115 -0.42040 -0.37636 -0.35309 Alpha virt. eigenvalues -- -0.04613 -0.00627 -0.00023 0.05091 0.05322 Alpha virt. eigenvalues -- 0.06209 0.10267 0.10692 0.10841 0.11108 Alpha virt. eigenvalues -- 0.11275 0.11900 0.12028 0.12685 0.13241 Alpha virt. eigenvalues -- 0.13444 0.13836 0.14210 0.14488 0.14604 Alpha virt. eigenvalues -- 0.14967 0.15031 0.15511 0.16360 0.17112 Alpha virt. eigenvalues -- 0.19731 0.22223 0.22899 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.139954 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.020258 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.037245 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.139991 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.848029 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846438 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.876672 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897863 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.170379 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.896241 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.912010 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165581 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897241 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900983 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.259541 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.200246 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206896 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873796 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.871496 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.647742 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.257364 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.670036 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264000 Mulliken atomic charges: 1 1 C -0.139954 2 C -0.020258 3 C -0.037245 4 C -0.139991 5 H 0.151971 6 H 0.153562 7 H 0.123328 8 H 0.102137 9 C -0.170379 10 H 0.103759 11 H 0.087990 12 C -0.165581 13 H 0.102759 14 H 0.099017 15 O -0.259541 16 C -0.200246 17 C -0.206896 18 H 0.126204 19 H 0.128504 20 C 0.352258 21 O -0.257364 22 C 0.329964 23 O -0.264000 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012018 2 C 0.081879 3 C 0.086083 4 C 0.013571 9 C 0.021371 12 C 0.036195 15 O -0.259541 16 C -0.074042 17 C -0.078392 20 C 0.352258 21 O -0.257364 22 C 0.329964 23 O -0.264000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.139954 2 C -0.020258 3 C -0.037245 4 C -0.139991 5 H 0.151971 6 H 0.153562 7 H 0.123328 8 H 0.102137 9 C -0.170379 10 H 0.103759 11 H 0.087990 12 C -0.165581 13 H 0.102759 14 H 0.099017 15 O -0.259541 16 C -0.200246 17 C -0.206896 18 H 0.126204 19 H 0.128504 20 C 0.352258 21 O -0.257364 22 C 0.329964 23 O -0.264000 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.012018 2 C 0.081879 3 C 0.086083 4 C 0.013571 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.021371 10 H 0.000000 11 H 0.000000 12 C 0.036195 13 H 0.000000 14 H 0.000000 15 O -0.259541 16 C -0.074042 17 C -0.078392 18 H 0.000000 19 H 0.000000 20 C 0.352258 21 O -0.257364 22 C 0.329964 23 O -0.264000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.0868 Y= -0.6706 Z= -2.8218 Tot= 7.6573 N-N= 4.562892342859D+02 E-N=-8.154821063109D+02 KE=-4.655928662574D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 85.551 11.169 114.899 5.487 4.731 46.444 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 -0.019317756 0.154637662 0.049451634 2 6 0.039562426 -0.027555807 -0.062862905 3 6 0.045415995 0.006994626 -0.042193712 4 6 0.084473185 -0.133255469 0.049876108 5 1 -0.031518091 -0.006542530 -0.030131230 6 1 -0.028890857 -0.014725991 -0.030352180 7 1 0.013903115 -0.002765074 -0.015202930 8 1 0.000327255 0.002591199 -0.002283238 9 6 -0.006777033 -0.008622825 0.000205251 10 1 -0.001224742 0.001620645 0.002945943 11 1 -0.000528078 0.000487634 0.000763399 12 6 -0.003030842 0.009345130 -0.015518553 13 1 0.000045198 -0.000570771 -0.000655899 14 1 -0.000738859 -0.001722550 -0.001153016 15 8 0.010173270 0.001542557 -0.003504702 16 6 -0.021926888 0.006682222 0.039689691 17 6 -0.031153891 0.025391707 0.098000654 18 1 0.005312774 -0.011568565 0.003803990 19 1 -0.000416936 0.008545752 0.008322920 20 6 -0.038449529 -0.003263814 -0.007982449 21 8 -0.003869587 0.030050960 -0.011069342 22 6 -0.019447665 -0.015007973 -0.008763573 23 8 0.008077536 -0.022288725 -0.021385861 ------------------------------------------------------------------- Cartesian Forces: Max 0.154637662 RMS 0.035543057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.134006733 RMS 0.017736704 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 --- -0.02561 -0.01124 0.00311 0.00556 0.00641 Eigenvalues --- 0.01009 0.01070 0.01434 0.01866 0.02224 Eigenvalues --- 0.02262 0.02741 0.03071 0.03249 0.03574 Eigenvalues --- 0.03667 0.03755 0.03828 0.03916 0.04087 Eigenvalues --- 0.04410 0.04551 0.04899 0.05162 0.05339 Eigenvalues --- 0.05749 0.06319 0.06790 0.07189 0.07308 Eigenvalues --- 0.07377 0.07938 0.09223 0.10448 0.12479 Eigenvalues --- 0.15424 0.16243 0.17274 0.18986 0.19612 Eigenvalues --- 0.24838 0.27221 0.29341 0.30636 0.30753 Eigenvalues --- 0.31606 0.32177 0.32216 0.32327 0.32544 Eigenvalues --- 0.32790 0.33060 0.34020 0.36568 0.37050 Eigenvalues --- 0.38137 0.40491 0.41581 0.42543 0.52120 Eigenvalues --- 0.56106 1.11599 1.12455 Eigenvectors required to have negative eigenvalues: R6 R10 D67 D73 A33 1 -0.62707 -0.54601 -0.15489 -0.12883 0.11587 A39 D69 A8 D85 D52 1 0.10798 0.10579 0.09844 0.09778 -0.09274 RFO step: Lambda0=7.834317194D-02 Lambda=-1.38743483D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.294 Iteration 1 RMS(Cart)= 0.03117859 RMS(Int)= 0.00255606 Iteration 2 RMS(Cart)= 0.00384090 RMS(Int)= 0.00044115 Iteration 3 RMS(Cart)= 0.00000368 RMS(Int)= 0.00044114 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77881 -0.00146 0.00000 -0.01334 -0.01311 2.76570 R2 2.87795 -0.13401 0.00000 -0.10065 -0.10045 2.77751 R3 2.11615 -0.01058 0.00000 -0.00560 -0.00560 2.11055 R4 2.11840 -0.00233 0.00000 -0.01267 -0.01267 2.10574 R5 2.88414 -0.00855 0.00000 -0.02192 -0.02178 2.86235 R6 3.62647 -0.06882 0.00000 0.23167 0.23115 3.85762 R7 2.77107 0.01081 0.00000 0.00322 0.00314 2.77421 R8 2.11842 -0.00733 0.00000 -0.00598 -0.00598 2.11243 R9 2.88415 -0.00550 0.00000 -0.00497 -0.00493 2.87922 R10 3.75621 -0.06674 0.00000 -0.00521 -0.00501 3.75120 R11 2.11615 -0.01039 0.00000 -0.00610 -0.00610 2.11005 R12 2.11617 0.00014 0.00000 0.00031 0.00031 2.11648 R13 2.11615 0.00100 0.00000 0.00069 0.00069 2.11684 R14 2.87796 -0.00231 0.00000 0.00420 0.00444 2.88240 R15 2.11616 0.00004 0.00000 0.00066 0.00066 2.11682 R16 2.11615 0.00012 0.00000 0.00180 0.00180 2.11795 R17 2.70301 -0.02764 0.00000 -0.00796 -0.00798 2.69503 R18 2.70301 -0.02717 0.00000 -0.01587 -0.01587 2.68714 R19 2.87722 -0.04053 0.00000 -0.03798 -0.03829 2.83893 R20 2.11189 -0.00166 0.00000 -0.00151 -0.00151 2.11038 R21 2.78263 0.02082 0.00000 0.01353 0.01355 2.79618 R22 2.11189 -0.00018 0.00000 -0.01313 -0.01313 2.09876 R23 2.77768 0.02340 0.00000 0.00152 0.00150 2.77918 R24 2.31929 -0.02031 0.00000 -0.00443 -0.00443 2.31486 R25 2.31929 -0.01885 0.00000 -0.00403 -0.00403 2.31526 A1 1.93534 0.00759 0.00000 0.00980 0.01030 1.94563 A2 1.74949 0.02989 0.00000 0.03271 0.03196 1.78145 A3 2.09440 -0.00674 0.00000 0.00929 0.00837 2.10277 A4 1.93543 0.00857 0.00000 0.03952 0.03737 1.97281 A5 1.95873 -0.00133 0.00000 0.02438 0.02297 1.98170 A6 2.09564 -0.01677 0.00000 -0.04037 -0.04025 2.05539 A7 1.91767 0.00057 0.00000 0.03346 0.03182 1.94949 A8 1.70524 0.00461 0.00000 -0.03582 -0.03485 1.67039 A9 1.83148 0.00558 0.00000 -0.02446 -0.02443 1.80705 A10 1.92841 0.01516 0.00000 0.01668 0.01658 1.94499 A11 1.96248 -0.01037 0.00000 -0.00458 -0.00520 1.95728 A12 2.04483 -0.01784 0.00000 -0.00596 -0.00546 2.03937 A13 1.91763 0.00172 0.00000 0.00685 0.00712 1.92475 A14 1.98778 -0.00867 0.00000 -0.02698 -0.02739 1.96039 A15 1.59800 0.02004 0.00000 0.01357 0.01386 1.61185 A16 1.92851 0.02256 0.00000 0.02590 0.02585 1.95436 A17 2.09440 -0.00973 0.00000 -0.00028 -0.00202 2.09237 A18 1.75371 0.02633 0.00000 0.03756 0.03695 1.79066 A19 1.91065 0.00198 0.00000 0.00002 0.00008 1.91073 A20 1.91069 0.00640 0.00000 0.00401 0.00394 1.91464 A21 1.91766 -0.01356 0.00000 -0.00329 -0.00328 1.91437 A22 1.87565 -0.00321 0.00000 -0.00347 -0.00347 1.87218 A23 1.92434 0.00595 0.00000 0.00270 0.00269 1.92703 A24 1.92436 0.00279 0.00000 0.00009 0.00010 1.92446 A25 1.91767 -0.00317 0.00000 0.00085 0.00095 1.91862 A26 1.91068 0.00370 0.00000 0.00742 0.00733 1.91801 A27 1.91069 -0.00361 0.00000 -0.00955 -0.00951 1.90117 A28 1.92436 -0.00010 0.00000 -0.00256 -0.00260 1.92176 A29 1.92433 0.00349 0.00000 0.00377 0.00373 1.92807 A30 1.87561 -0.00023 0.00000 0.00003 0.00007 1.87567 A31 1.92938 -0.01058 0.00000 -0.00928 -0.00935 1.92003 A32 2.02456 -0.01157 0.00000 0.02477 0.02470 2.04926 A33 1.61884 0.01063 0.00000 -0.01271 -0.01293 1.60591 A34 2.06380 0.00005 0.00000 -0.01837 -0.01802 2.04578 A35 2.09440 -0.00309 0.00000 -0.00166 -0.00150 2.09290 A36 1.85930 -0.00064 0.00000 -0.00500 -0.00505 1.85424 A37 1.79402 0.00768 0.00000 0.00990 0.00983 1.80385 A38 1.63659 0.01843 0.00000 -0.02581 -0.02589 1.61071 A39 1.63657 -0.00076 0.00000 -0.05578 -0.05475 1.58181 A40 2.48104 -0.01867 0.00000 0.00985 0.00955 2.49059 A41 2.09440 0.00061 0.00000 0.02466 0.02274 2.11713 A42 1.85324 -0.01183 0.00000 0.00494 0.00508 1.85832 A43 1.79767 0.01232 0.00000 0.04604 0.04520 1.84287 A44 1.89293 0.01492 0.00000 0.00347 0.00340 1.89633 A45 2.17619 -0.03623 0.00000 -0.02966 -0.02962 2.14657 A46 2.21407 0.02131 0.00000 0.02618 0.02622 2.24028 A47 1.88687 0.00858 0.00000 0.00672 0.00671 1.89358 A48 2.17811 -0.03414 0.00000 -0.02672 -0.02672 2.15139 A49 2.21820 0.02556 0.00000 0.02001 0.02001 2.23821 D1 3.14101 0.00667 0.00000 0.06215 0.06311 -3.07907 D2 0.98896 0.00056 0.00000 -0.02829 -0.02879 0.96017 D3 -1.17423 0.00853 0.00000 0.01917 0.01919 -1.15504 D4 0.91068 -0.00789 0.00000 0.02556 0.02616 0.93684 D5 -1.24137 -0.01400 0.00000 -0.06488 -0.06574 -1.30711 D6 2.87863 -0.00603 0.00000 -0.01742 -0.01776 2.86087 D7 0.00101 0.00344 0.00000 0.01333 0.01317 0.01418 D8 -2.02542 -0.04394 0.00000 -0.05858 -0.05844 -2.08386 D9 2.02739 0.04545 0.00000 0.07234 0.07231 2.09970 D10 0.00095 -0.00193 0.00000 0.00043 0.00070 0.00165 D11 -0.98005 0.00873 0.00000 0.04259 0.04306 -0.93700 D12 -3.09576 0.00851 0.00000 0.04050 0.04099 -3.05477 D13 1.13562 0.00874 0.00000 0.04171 0.04223 1.17784 D14 3.14114 -0.00182 0.00000 -0.05037 -0.05079 3.09035 D15 1.02544 -0.00204 0.00000 -0.05247 -0.05286 0.97258 D16 -1.02637 -0.00181 0.00000 -0.05126 -0.05162 -1.07799 D17 1.32392 -0.00966 0.00000 -0.01158 -0.01170 1.31222 D18 -0.79178 -0.00988 0.00000 -0.01367 -0.01377 -0.80556 D19 -2.84359 -0.00965 0.00000 -0.01246 -0.01254 -2.85613 D20 1.21934 -0.01366 0.00000 -0.01357 -0.01358 1.20576 D21 -2.96191 -0.01101 0.00000 0.00192 0.00266 -2.95926 D22 -0.92192 -0.00370 0.00000 0.00888 0.00915 -0.91277 D23 -2.97620 -0.00763 0.00000 -0.01023 -0.01031 -2.98651 D24 -0.87427 -0.00498 0.00000 0.00526 0.00593 -0.86834 D25 1.16572 0.00233 0.00000 0.01223 0.01242 1.17815 D26 -1.00354 -0.00398 0.00000 0.00667 0.00614 -0.99740 D27 1.09839 -0.00132 0.00000 0.02216 0.02238 1.12077 D28 3.13838 0.00599 0.00000 0.02912 0.02887 -3.11593 D29 3.14104 -0.01329 0.00000 -0.00862 -0.00864 3.13240 D30 -0.91277 0.00316 0.00000 0.02773 0.02823 -0.88455 D31 -0.99262 -0.00730 0.00000 0.00928 0.00923 -0.98339 D32 1.23675 0.00915 0.00000 0.04563 0.04610 1.28285 D33 0.82567 0.00134 0.00000 0.02009 0.02027 0.84593 D34 3.05504 0.01779 0.00000 0.05644 0.05714 3.11218 D35 3.10122 -0.00962 0.00000 -0.01455 -0.01427 3.08694 D36 -1.13012 -0.00862 0.00000 -0.01640 -0.01613 -1.14625 D37 0.98558 -0.00967 0.00000 -0.01582 -0.01558 0.97000 D38 -1.02642 0.00390 0.00000 0.00880 0.00880 -1.01762 D39 1.02542 0.00490 0.00000 0.00695 0.00695 1.03237 D40 3.14112 0.00385 0.00000 0.00753 0.00750 -3.13457 D41 1.00069 0.00321 0.00000 -0.01336 -0.01359 0.98710 D42 3.05254 0.00421 0.00000 -0.01521 -0.01544 3.03709 D43 -1.11495 0.00316 0.00000 -0.01463 -0.01489 -1.12984 D44 -0.66080 0.00287 0.00000 0.01553 0.01594 -0.64486 D45 -2.85079 0.00450 0.00000 0.01548 0.01598 -2.83482 D46 1.58048 -0.01047 0.00000 0.01511 0.01545 1.59594 D47 -2.94916 0.00742 0.00000 0.02501 0.02500 -2.92416 D48 1.14403 0.00906 0.00000 0.02496 0.02504 1.16907 D49 -0.70788 -0.00591 0.00000 0.02459 0.02452 -0.68336 D50 1.36914 -0.00248 0.00000 0.01649 0.01643 1.38557 D51 -0.82086 -0.00085 0.00000 0.01643 0.01647 -0.80439 D52 -2.67277 -0.01582 0.00000 0.01607 0.01595 -2.65682 D53 0.00078 -0.00572 0.00000 -0.02526 -0.02511 -0.02433 D54 2.10825 -0.00323 0.00000 -0.01713 -0.01705 2.09120 D55 -2.10668 -0.00142 0.00000 -0.01634 -0.01628 -2.12296 D56 -2.10662 -0.00325 0.00000 -0.02489 -0.02481 -2.13144 D57 0.00085 -0.00076 0.00000 -0.01676 -0.01676 -0.01591 D58 2.06910 0.00105 0.00000 -0.01597 -0.01598 2.05312 D59 2.10826 -0.00471 0.00000 -0.02234 -0.02226 2.08599 D60 -2.06745 -0.00222 0.00000 -0.01421 -0.01421 -2.08166 D61 0.00080 -0.00041 0.00000 -0.01343 -0.01343 -0.01263 D62 0.07378 -0.00594 0.00000 -0.01081 -0.01084 0.06294 D63 -3.06783 -0.00067 0.00000 -0.01259 -0.01259 -3.08042 D64 -0.07350 0.00494 0.00000 0.00989 0.00989 -0.06362 D65 3.06810 0.00654 0.00000 0.00662 0.00670 3.07481 D66 -0.23605 0.00453 0.00000 -0.00822 -0.00791 -0.24396 D67 -1.92120 -0.00552 0.00000 0.06853 0.06925 -1.85195 D68 2.33783 -0.01268 0.00000 -0.01023 -0.01002 2.32781 D69 1.68514 0.00763 0.00000 -0.00716 -0.00710 1.67805 D70 0.00000 -0.00242 0.00000 0.06959 0.07006 0.07006 D71 -2.02416 -0.00958 0.00000 -0.00918 -0.00921 -2.03337 D72 -2.57388 0.01528 0.00000 0.00082 0.00085 -2.57303 D73 2.02416 0.00523 0.00000 0.07758 0.07800 2.10216 D74 0.00000 -0.00193 0.00000 -0.00119 -0.00126 -0.00126 D75 -2.27288 0.01592 0.00000 -0.01909 -0.01921 -2.29208 D76 0.86870 0.01428 0.00000 -0.01573 -0.01582 0.85288 D77 0.04365 -0.00143 0.00000 -0.00477 -0.00477 0.03889 D78 -3.09796 -0.00308 0.00000 -0.00141 -0.00138 -3.09933 D79 2.26070 -0.00117 0.00000 -0.00386 -0.00376 2.25694 D80 -0.88091 -0.00282 0.00000 -0.00050 -0.00037 -0.88128 D81 2.03350 0.00136 0.00000 -0.02471 -0.02497 2.00852 D82 -1.10808 -0.00405 0.00000 -0.02288 -0.02310 -1.13118 D83 -0.04374 0.00450 0.00000 0.00691 0.00702 -0.03672 D84 3.09787 -0.00091 0.00000 0.00874 0.00889 3.10676 D85 -2.25968 0.00318 0.00000 -0.04888 -0.04886 -2.30854 D86 0.88193 -0.00224 0.00000 -0.04705 -0.04698 0.83495 Item Value Threshold Converged? Maximum Force 0.134007 0.000450 NO RMS Force 0.017737 0.000300 NO Maximum Displacement 0.156871 0.001800 NO RMS Displacement 0.033470 0.001200 NO Predicted change in Energy=-1.797855D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.279408 2.182277 0.302979 2 6 0 1.734280 2.117071 0.448123 3 6 0 0.908413 4.533841 0.373178 4 6 0 -0.196414 3.572551 0.270957 5 1 0 -0.066598 1.483363 1.102459 6 1 0 -0.907774 3.935225 1.051477 7 1 0 0.537528 5.587799 0.338418 8 1 0 2.129852 1.075980 0.411635 9 6 0 1.749687 4.311014 1.623784 10 1 0 2.609728 5.028438 1.628019 11 1 0 1.134638 4.523847 2.535501 12 6 0 2.256624 2.872704 1.652477 13 1 0 3.376715 2.859118 1.654598 14 1 0 1.912117 2.354214 2.584471 15 8 0 2.763549 3.965421 -3.144153 16 6 0 2.464230 4.242165 -0.824645 17 6 0 2.875992 2.822028 -1.090284 18 1 0 3.115707 4.904238 -0.204645 19 1 0 3.788341 2.389596 -0.627587 20 6 0 3.079019 2.711385 -2.542674 21 8 0 3.451253 1.737828 -3.186246 22 6 0 2.441898 4.919486 -2.140004 23 8 0 2.199222 6.095471 -2.383398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463547 0.000000 3 C 2.435247 2.555083 0.000000 4 C 1.469794 2.424332 1.468050 0.000000 5 H 1.116857 2.018144 3.284496 2.252322 0.000000 6 H 2.245546 3.263459 2.029030 1.116591 2.592644 7 H 3.415474 3.672901 1.117851 2.145798 4.218427 8 H 2.158667 1.114307 3.667452 3.415285 2.338289 9 C 2.904784 2.489137 1.523617 2.482495 3.400924 10 H 3.909828 3.261076 2.171111 3.440299 4.472861 11 H 3.346419 3.241803 2.174147 2.793711 3.569471 12 C 2.491429 1.514693 2.492720 2.900996 2.762273 13 H 3.446490 2.168827 3.246421 3.897525 3.748862 14 H 2.810784 2.156814 3.263129 3.358957 2.621079 15 O 4.607958 4.168961 4.016995 4.536376 5.674862 16 C 3.207510 2.582400 1.985050 2.954278 4.210678 17 C 3.015412 2.041364 2.990551 3.443246 3.906275 18 H 3.963754 3.178482 2.311541 3.601352 4.851595 19 H 3.636144 2.334649 3.727373 4.252651 4.321443 20 C 4.026850 3.332626 4.066334 4.403021 4.968897 21 O 4.736331 4.037383 5.191650 5.350135 5.552749 22 C 4.258737 3.879775 2.969240 3.819380 5.349118 23 O 5.120098 4.905237 3.421051 4.376049 6.209403 6 7 8 9 10 6 H 0.000000 7 H 2.308323 0.000000 8 H 4.220409 4.785120 0.000000 9 C 2.744240 2.179834 3.475526 0.000000 10 H 3.728315 2.503990 4.163147 1.119993 0.000000 11 H 2.592344 2.513107 4.170018 1.120183 1.803891 12 C 3.391690 3.471856 2.187231 1.525301 2.184597 13 H 4.458543 4.151989 2.505834 2.180864 2.301070 14 H 3.577911 4.170170 2.530318 2.185948 2.924540 15 O 5.575198 4.440223 4.625373 4.886775 4.891553 16 C 3.870976 2.622142 3.415395 2.551493 2.579720 17 C 4.488121 3.893467 2.420986 3.294208 3.511169 18 H 4.324954 2.721980 4.000909 2.358193 1.905281 19 H 5.221276 4.661486 2.357149 3.593971 3.666111 20 C 5.505472 4.799336 3.507622 4.656749 4.794126 21 O 6.464362 5.977903 3.889588 5.714281 5.891810 22 C 4.730183 3.196223 4.623935 3.874984 3.773332 23 O 5.110622 3.229124 5.745635 4.409522 4.171156 11 12 13 14 15 11 H 0.000000 12 C 2.182855 0.000000 13 H 2.928177 1.120175 0.000000 14 H 2.305250 1.120772 1.806831 0.000000 15 O 5.934952 4.945570 4.962650 6.011494 0.000000 16 C 3.624602 2.838072 2.981962 3.935894 2.355058 17 C 4.367472 2.812281 2.790426 3.827758 2.353374 18 H 3.402606 2.883410 2.776225 3.966159 3.105817 19 H 4.647826 2.788950 2.366063 3.720052 3.141103 20 C 5.731797 4.278043 4.210409 5.270375 1.426151 21 O 6.772518 5.111587 4.969570 6.004170 2.331712 22 C 4.870914 4.313532 4.417919 5.402033 1.421975 23 O 5.272467 5.165057 5.307155 6.225686 2.331164 16 17 18 19 20 16 C 0.000000 17 C 1.502298 0.000000 18 H 1.116765 2.275394 0.000000 19 H 2.285632 1.110616 2.637185 0.000000 20 C 2.381780 1.470680 3.205672 2.067425 0.000000 21 O 3.580933 2.428883 4.362189 2.661798 1.224972 22 C 1.479673 2.385304 2.049358 3.240472 2.333190 23 O 2.436121 3.584075 2.646875 4.397919 3.500208 21 22 23 21 O 0.000000 22 C 3.498052 0.000000 23 O 4.604477 1.225183 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.790377 -0.993771 1.364327 2 6 0 1.317771 -1.364100 0.029610 3 6 0 1.413814 1.172822 0.318142 4 6 0 1.855972 0.465603 1.526243 5 1 0 2.711352 -1.617135 1.467251 6 1 0 2.832851 0.956930 1.752259 7 1 0 1.458306 2.281454 0.454330 8 1 0 1.197493 -2.464213 -0.100641 9 6 0 2.210405 0.759619 -0.913165 10 1 0 1.800347 1.281116 -1.815538 11 1 0 3.276991 1.082261 -0.798678 12 6 0 2.132388 -0.753180 -1.091759 13 1 0 1.666561 -1.000796 -2.079931 14 1 0 3.159104 -1.202498 -1.081798 15 8 0 -2.503341 0.283433 0.284507 16 6 0 -0.299516 0.580731 -0.490777 17 6 0 -0.605466 -0.889835 -0.463744 18 1 0 -0.060800 1.082205 -1.459643 19 1 0 -0.535987 -1.510653 -1.382017 20 6 0 -1.996661 -1.018006 -0.004347 21 8 0 -2.661719 -2.037809 0.130774 22 6 0 -1.531632 1.268015 -0.044724 23 8 0 -1.738806 2.472370 0.042916 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2531292 0.6945188 0.5449770 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.5621577462 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.953645461654E-01 A.U. after 14 cycles Convg = 0.3928D-08 -V/T = 1.0020 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 -0.011720928 0.126659195 0.044957168 2 6 0.036427941 -0.028722674 -0.056505322 3 6 0.043399577 0.006772171 -0.042127048 4 6 0.067407412 -0.104262929 0.050783160 5 1 -0.026932744 -0.007960017 -0.029977423 6 1 -0.026208365 -0.010835354 -0.030165854 7 1 0.011872990 -0.002649648 -0.013802909 8 1 0.000721598 0.001887393 -0.002310475 9 6 -0.005783041 -0.008926070 0.000583762 10 1 -0.000918413 0.001227196 0.002973408 11 1 -0.000686754 0.000224307 0.000306604 12 6 -0.002124883 0.010345962 -0.014156334 13 1 0.000025877 -0.000711162 -0.000733757 14 1 -0.000529917 -0.001069692 -0.000643849 15 8 0.008615729 0.001500509 -0.003709321 16 6 -0.023776067 0.014181253 0.038148239 17 6 -0.025118572 0.016599953 0.084419280 18 1 0.006023517 -0.010245531 0.002765141 19 1 -0.000389423 0.006857236 0.007633428 20 6 -0.035723070 -0.004010611 -0.005050732 21 8 -0.002562947 0.023606566 -0.009216287 22 6 -0.018614660 -0.013800171 -0.006320494 23 8 0.006595142 -0.016667881 -0.017850386 ------------------------------------------------------------------- Cartesian Forces: Max 0.126659195 RMS 0.030268335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.103263740 RMS 0.014909351 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 --- -0.02732 -0.01165 0.00310 0.00554 0.00641 Eigenvalues --- 0.01009 0.01066 0.01437 0.01866 0.02210 Eigenvalues --- 0.02261 0.02740 0.03073 0.03245 0.03570 Eigenvalues --- 0.03667 0.03754 0.03823 0.03915 0.04086 Eigenvalues --- 0.04410 0.04548 0.04905 0.05158 0.05345 Eigenvalues --- 0.05765 0.06299 0.06786 0.07180 0.07271 Eigenvalues --- 0.07378 0.07915 0.09225 0.10449 0.12479 Eigenvalues --- 0.15410 0.16240 0.17262 0.18976 0.19650 Eigenvalues --- 0.25570 0.27224 0.29344 0.30636 0.30751 Eigenvalues --- 0.31669 0.32180 0.32218 0.32328 0.32549 Eigenvalues --- 0.32789 0.33059 0.34031 0.36570 0.37043 Eigenvalues --- 0.38214 0.40508 0.41593 0.42542 0.52163 Eigenvalues --- 0.56124 1.11599 1.12461 Eigenvectors required to have negative eigenvalues: R6 R10 D67 D73 A39 1 -0.64203 -0.50991 -0.16637 -0.14047 0.11437 A33 D85 D69 A8 D52 1 0.11158 0.10381 0.10167 0.09842 -0.09241 RFO step: Lambda0=7.166855565D-02 Lambda=-1.13478335D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.317 Iteration 1 RMS(Cart)= 0.03353478 RMS(Int)= 0.00288454 Iteration 2 RMS(Cart)= 0.00424695 RMS(Int)= 0.00053668 Iteration 3 RMS(Cart)= 0.00000446 RMS(Int)= 0.00053667 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76570 -0.00061 0.00000 -0.01579 -0.01537 2.75033 R2 2.77751 -0.10326 0.00000 -0.06979 -0.06946 2.70805 R3 2.11055 -0.00813 0.00000 -0.00618 -0.00618 2.10438 R4 2.10574 -0.00143 0.00000 -0.01181 -0.01181 2.09392 R5 2.86235 -0.00550 0.00000 -0.02039 -0.02017 2.84219 R6 3.85762 -0.06281 0.00000 0.23500 0.23448 4.09210 R7 2.77421 0.00928 0.00000 0.00004 -0.00010 2.77411 R8 2.11243 -0.00601 0.00000 -0.00541 -0.00541 2.10703 R9 2.87922 -0.00334 0.00000 -0.00342 -0.00343 2.87579 R10 3.75120 -0.06354 0.00000 -0.02851 -0.02842 3.72278 R11 2.11005 -0.00791 0.00000 -0.00655 -0.00655 2.10350 R12 2.11648 0.00009 0.00000 0.00052 0.00052 2.11700 R13 2.11684 0.00067 0.00000 0.00037 0.00037 2.11721 R14 2.88240 -0.00010 0.00000 0.00441 0.00470 2.88710 R15 2.11682 0.00003 0.00000 0.00085 0.00085 2.11768 R16 2.11795 0.00012 0.00000 0.00195 0.00195 2.11990 R17 2.69503 -0.02122 0.00000 -0.00517 -0.00519 2.68985 R18 2.68714 -0.02084 0.00000 -0.01376 -0.01378 2.67337 R19 2.83893 -0.02965 0.00000 -0.03294 -0.03338 2.80555 R20 2.11038 -0.00103 0.00000 -0.00072 -0.00072 2.10966 R21 2.79618 0.01624 0.00000 0.01248 0.01249 2.80867 R22 2.09876 0.00019 0.00000 -0.01287 -0.01287 2.08589 R23 2.77918 0.01835 0.00000 -0.00112 -0.00112 2.77806 R24 2.31486 -0.01470 0.00000 -0.00317 -0.00317 2.31169 R25 2.31526 -0.01376 0.00000 -0.00305 -0.00305 2.31222 A1 1.94563 0.00615 0.00000 0.00869 0.00942 1.95505 A2 1.78145 0.02618 0.00000 0.03997 0.03892 1.82037 A3 2.10277 -0.00559 0.00000 0.01025 0.00887 2.11164 A4 1.97281 0.00763 0.00000 0.03935 0.03661 2.00942 A5 1.98170 -0.00232 0.00000 0.02417 0.02221 2.00391 A6 2.05539 -0.01529 0.00000 -0.04865 -0.04833 2.00706 A7 1.94949 0.00169 0.00000 0.03456 0.03261 1.98210 A8 1.67039 0.00436 0.00000 -0.03614 -0.03508 1.63530 A9 1.80705 0.00449 0.00000 -0.02582 -0.02580 1.78125 A10 1.94499 0.01213 0.00000 0.01487 0.01478 1.95977 A11 1.95728 -0.00951 0.00000 -0.00481 -0.00562 1.95166 A12 2.03937 -0.01438 0.00000 -0.00459 -0.00410 2.03527 A13 1.92475 0.00333 0.00000 0.00977 0.01013 1.93488 A14 1.96039 -0.00833 0.00000 -0.03181 -0.03233 1.92807 A15 1.61185 0.01708 0.00000 0.01710 0.01753 1.62939 A16 1.95436 0.01891 0.00000 0.02276 0.02264 1.97700 A17 2.09237 -0.00890 0.00000 -0.00010 -0.00217 2.09020 A18 1.79066 0.02285 0.00000 0.04442 0.04363 1.83429 A19 1.91073 0.00149 0.00000 -0.00032 -0.00022 1.91051 A20 1.91464 0.00513 0.00000 0.00356 0.00345 1.91809 A21 1.91437 -0.01040 0.00000 -0.00091 -0.00090 1.91348 A22 1.87218 -0.00253 0.00000 -0.00348 -0.00347 1.86870 A23 1.92703 0.00414 0.00000 0.00038 0.00038 1.92741 A24 1.92446 0.00247 0.00000 0.00077 0.00076 1.92522 A25 1.91862 -0.00165 0.00000 0.00395 0.00420 1.92282 A26 1.91801 0.00292 0.00000 0.00676 0.00659 1.92460 A27 1.90117 -0.00333 0.00000 -0.01074 -0.01070 1.89047 A28 1.92176 -0.00071 0.00000 -0.00412 -0.00417 1.91759 A29 1.92807 0.00285 0.00000 0.00389 0.00378 1.93185 A30 1.87567 -0.00003 0.00000 0.00013 0.00018 1.87585 A31 1.92003 -0.00805 0.00000 -0.00847 -0.00856 1.91148 A32 2.04926 -0.00917 0.00000 0.02759 0.02737 2.07664 A33 1.60591 0.01017 0.00000 -0.00931 -0.00945 1.59645 A34 2.04578 -0.00176 0.00000 -0.02393 -0.02345 2.02233 A35 2.09290 -0.00373 0.00000 -0.00534 -0.00519 2.08771 A36 1.85424 -0.00014 0.00000 -0.00474 -0.00472 1.84952 A37 1.80385 0.00720 0.00000 0.01246 0.01236 1.81621 A38 1.61071 0.01636 0.00000 -0.02452 -0.02461 1.58609 A39 1.58181 -0.00071 0.00000 -0.06098 -0.05984 1.52197 A40 2.49059 -0.01785 0.00000 0.00705 0.00672 2.49731 A41 2.11713 0.00092 0.00000 0.02263 0.02027 2.13740 A42 1.85832 -0.00997 0.00000 0.00519 0.00529 1.86361 A43 1.84287 0.01114 0.00000 0.05020 0.04920 1.89207 A44 1.89633 0.01205 0.00000 0.00305 0.00300 1.89933 A45 2.14657 -0.02977 0.00000 -0.02931 -0.02928 2.11728 A46 2.24028 0.01774 0.00000 0.02626 0.02628 2.26656 A47 1.89358 0.00645 0.00000 0.00571 0.00567 1.89925 A48 2.15139 -0.02776 0.00000 -0.02489 -0.02487 2.12652 A49 2.23821 0.02131 0.00000 0.01917 0.01918 2.25739 D1 -3.07907 0.00674 0.00000 0.07210 0.07319 -3.00587 D2 0.96017 -0.00040 0.00000 -0.03339 -0.03388 0.92629 D3 -1.15504 0.00800 0.00000 0.02180 0.02179 -1.13325 D4 0.93684 -0.00821 0.00000 0.02652 0.02712 0.96396 D5 -1.30711 -0.01536 0.00000 -0.07897 -0.07996 -1.38706 D6 2.86087 -0.00695 0.00000 -0.02378 -0.02428 2.83658 D7 0.01418 0.00282 0.00000 0.01333 0.01309 0.02728 D8 -2.08386 -0.03915 0.00000 -0.06946 -0.06925 -2.15311 D9 2.09970 0.04064 0.00000 0.08518 0.08507 2.18477 D10 0.00165 -0.00133 0.00000 0.00239 0.00273 0.00439 D11 -0.93700 0.00784 0.00000 0.04710 0.04761 -0.88938 D12 -3.05477 0.00790 0.00000 0.04531 0.04579 -3.00898 D13 1.17784 0.00822 0.00000 0.04756 0.04810 1.22594 D14 3.09035 -0.00229 0.00000 -0.05951 -0.05992 3.03044 D15 0.97258 -0.00222 0.00000 -0.06130 -0.06174 0.91084 D16 -1.07799 -0.00190 0.00000 -0.05904 -0.05943 -1.13742 D17 1.31222 -0.00981 0.00000 -0.01842 -0.01842 1.29380 D18 -0.80556 -0.00974 0.00000 -0.02021 -0.02024 -0.82580 D19 -2.85613 -0.00942 0.00000 -0.01796 -0.01794 -2.87406 D20 1.20576 -0.01179 0.00000 -0.01124 -0.01117 1.19459 D21 -2.95926 -0.01030 0.00000 0.00725 0.00801 -2.95125 D22 -0.91277 -0.00372 0.00000 0.01147 0.01181 -0.90096 D23 -2.98651 -0.00608 0.00000 -0.00810 -0.00807 -2.99458 D24 -0.86834 -0.00458 0.00000 0.01039 0.01111 -0.85723 D25 1.17815 0.00199 0.00000 0.01461 0.01492 1.19306 D26 -0.99740 -0.00199 0.00000 0.01151 0.01090 -0.98650 D27 1.12077 -0.00049 0.00000 0.03000 0.03008 1.15084 D28 -3.11593 0.00608 0.00000 0.03422 0.03388 -3.08205 D29 3.13240 -0.01238 0.00000 -0.00952 -0.00958 3.12282 D30 -0.88455 0.00466 0.00000 0.03628 0.03686 -0.84769 D31 -0.98339 -0.00592 0.00000 0.01100 0.01090 -0.97248 D32 1.28285 0.01111 0.00000 0.05680 0.05734 1.34019 D33 0.84593 0.00146 0.00000 0.02680 0.02699 0.87293 D34 3.11218 0.01849 0.00000 0.07260 0.07343 -3.09758 D35 3.08694 -0.00780 0.00000 -0.01219 -0.01190 3.07505 D36 -1.14625 -0.00699 0.00000 -0.01451 -0.01423 -1.16048 D37 0.97000 -0.00729 0.00000 -0.01188 -0.01166 0.95834 D38 -1.01762 0.00358 0.00000 0.01105 0.01104 -1.00658 D39 1.03237 0.00439 0.00000 0.00872 0.00871 1.04108 D40 -3.13457 0.00409 0.00000 0.01136 0.01128 -3.12329 D41 0.98710 0.00252 0.00000 -0.01416 -0.01438 0.97273 D42 3.03709 0.00332 0.00000 -0.01648 -0.01670 3.02039 D43 -1.12984 0.00303 0.00000 -0.01385 -0.01414 -1.14398 D44 -0.64486 0.00205 0.00000 0.01199 0.01250 -0.63236 D45 -2.83482 0.00359 0.00000 0.01318 0.01374 -2.82108 D46 1.59594 -0.00983 0.00000 0.00849 0.00891 1.60485 D47 -2.92416 0.00654 0.00000 0.02678 0.02676 -2.89739 D48 1.16907 0.00807 0.00000 0.02796 0.02800 1.19707 D49 -0.68336 -0.00535 0.00000 0.02328 0.02317 -0.66019 D50 1.38557 -0.00323 0.00000 0.01506 0.01502 1.40059 D51 -0.80439 -0.00170 0.00000 0.01624 0.01626 -0.78813 D52 -2.65682 -0.01512 0.00000 0.01156 0.01143 -2.64539 D53 -0.02433 -0.00524 0.00000 -0.02912 -0.02888 -0.05321 D54 2.09120 -0.00314 0.00000 -0.02079 -0.02064 2.07056 D55 -2.12296 -0.00186 0.00000 -0.02079 -0.02069 -2.14364 D56 -2.13144 -0.00302 0.00000 -0.02838 -0.02827 -2.15970 D57 -0.01591 -0.00092 0.00000 -0.02005 -0.02003 -0.03594 D58 2.05312 0.00036 0.00000 -0.02005 -0.02007 2.03305 D59 2.08599 -0.00400 0.00000 -0.02480 -0.02469 2.06131 D60 -2.08166 -0.00189 0.00000 -0.01647 -0.01645 -2.09811 D61 -0.01263 -0.00061 0.00000 -0.01647 -0.01649 -0.02913 D62 0.06294 -0.00519 0.00000 -0.01062 -0.01069 0.05225 D63 -3.08042 -0.00055 0.00000 -0.01232 -0.01239 -3.09281 D64 -0.06362 0.00417 0.00000 0.01021 0.01024 -0.05338 D65 3.07481 0.00557 0.00000 0.00686 0.00696 3.08176 D66 -0.24396 0.00353 0.00000 -0.01103 -0.01062 -0.25458 D67 -1.85195 -0.00567 0.00000 0.07399 0.07471 -1.77724 D68 2.32781 -0.01274 0.00000 -0.01496 -0.01471 2.31310 D69 1.67805 0.00739 0.00000 -0.00583 -0.00574 1.67231 D70 0.07006 -0.00182 0.00000 0.07918 0.07959 0.14965 D71 -2.03337 -0.00889 0.00000 -0.00977 -0.00983 -2.04320 D72 -2.57303 0.01439 0.00000 0.00344 0.00350 -2.56954 D73 2.10216 0.00519 0.00000 0.08845 0.08883 2.19099 D74 -0.00126 -0.00188 0.00000 -0.00050 -0.00059 -0.00186 D75 -2.29208 0.01376 0.00000 -0.01909 -0.01920 -2.31128 D76 0.85288 0.01240 0.00000 -0.01541 -0.01549 0.83739 D77 0.03889 -0.00110 0.00000 -0.00550 -0.00550 0.03339 D78 -3.09933 -0.00247 0.00000 -0.00182 -0.00179 -3.10112 D79 2.25694 -0.00160 0.00000 -0.00738 -0.00727 2.24967 D80 -0.88128 -0.00296 0.00000 -0.00371 -0.00356 -0.88484 D81 2.00852 0.00160 0.00000 -0.02539 -0.02565 1.98288 D82 -1.13118 -0.00331 0.00000 -0.02350 -0.02368 -1.15486 D83 -0.03672 0.00416 0.00000 0.00648 0.00662 -0.03010 D84 3.10676 -0.00074 0.00000 0.00837 0.00858 3.11534 D85 -2.30854 0.00224 0.00000 -0.05535 -0.05551 -2.36405 D86 0.83495 -0.00267 0.00000 -0.05346 -0.05355 0.78140 Item Value Threshold Converged? Maximum Force 0.103264 0.000450 NO RMS Force 0.014909 0.000300 NO Maximum Displacement 0.157194 0.001800 NO RMS Displacement 0.035717 0.001200 NO Predicted change in Energy=-1.500061D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.275519 2.187069 0.340153 2 6 0 1.715295 2.085573 0.527158 3 6 0 0.936852 4.517943 0.366862 4 6 0 -0.162451 3.549782 0.270886 5 1 0 -0.149782 1.485734 1.093364 6 1 0 -0.936146 3.918255 0.981288 7 1 0 0.580056 5.571646 0.291960 8 1 0 2.128302 1.060026 0.453200 9 6 0 1.761990 4.313642 1.629116 10 1 0 2.627762 5.024587 1.628273 11 1 0 1.142618 4.550776 2.532111 12 6 0 2.257583 2.869766 1.690361 13 1 0 3.378025 2.851005 1.682681 14 1 0 1.918798 2.374365 2.638116 15 8 0 2.750700 3.997143 -3.158620 16 6 0 2.476936 4.225599 -0.826291 17 6 0 2.906816 2.834915 -1.118418 18 1 0 3.124875 4.882954 -0.198304 19 1 0 3.779112 2.369035 -0.628068 20 6 0 3.089323 2.744150 -2.574304 21 8 0 3.458969 1.801641 -3.260955 22 6 0 2.421614 4.920750 -2.138823 23 8 0 2.154647 6.088703 -2.387302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455413 0.000000 3 C 2.423025 2.558924 0.000000 4 C 1.433040 2.394893 1.467997 0.000000 5 H 1.113588 2.039339 3.301949 2.221918 0.000000 6 H 2.208211 3.255011 2.060405 1.113126 2.558923 7 H 3.398592 3.673798 1.114990 2.153996 4.227243 8 H 2.171591 1.108057 3.658442 3.388166 2.404310 9 C 2.897126 2.486118 1.521801 2.476236 3.455281 10 H 3.904332 3.268463 2.169568 3.435526 4.530381 11 H 3.338212 3.228780 2.175252 2.796129 3.624193 12 C 2.493535 1.504020 2.492483 2.886849 2.840309 13 H 3.445104 2.164669 3.235644 3.875103 3.828405 14 H 2.831269 2.140317 3.273797 3.364072 2.730374 15 O 4.652344 4.279150 3.998787 4.521956 5.727071 16 C 3.219074 2.644170 1.970010 2.937157 4.253420 17 C 3.077476 2.165446 2.986536 3.444067 4.006876 18 H 3.959364 3.215362 2.289125 3.578268 4.892125 19 H 3.639468 2.382067 3.699478 4.211674 4.379470 20 C 4.089241 3.455539 4.053385 4.395245 5.052445 21 O 4.821917 4.179811 5.186562 5.352063 5.664183 22 C 4.268964 3.955322 2.940276 3.789939 5.372005 23 O 5.117898 4.971133 3.396429 4.345230 6.213916 6 7 8 9 10 6 H 0.000000 7 H 2.346859 0.000000 8 H 4.223647 4.772607 0.000000 9 C 2.802847 2.183466 3.478934 0.000000 10 H 3.787348 2.505614 4.165092 1.120270 0.000000 11 H 2.669531 2.525258 4.180763 1.120381 1.801963 12 C 3.435407 3.474158 2.196005 1.527790 2.187267 13 H 4.499228 4.143021 2.506199 2.180309 2.300068 14 H 3.644089 4.185605 2.558366 2.191682 2.923370 15 O 5.544177 4.370041 4.696731 4.898993 4.897458 16 C 3.874395 2.580791 3.432127 2.558891 2.585733 17 C 4.511181 3.859103 2.495255 3.323583 3.523754 18 H 4.337508 2.681559 4.004047 2.349689 1.898306 19 H 5.217641 4.619213 2.368083 3.597938 3.669964 20 C 5.497742 4.744115 3.595221 4.679087 4.803653 21 O 6.464806 5.926574 4.014426 5.753493 5.914629 22 C 4.691976 3.118285 4.659378 3.873118 3.774160 23 O 5.060755 3.150417 5.775529 4.408700 4.181031 11 12 13 14 15 11 H 0.000000 12 C 2.185746 0.000000 13 H 2.933905 1.120625 0.000000 14 H 2.313106 1.121802 1.808145 0.000000 15 O 5.939432 5.002675 5.014515 6.076811 0.000000 16 C 3.628361 2.867043 2.999401 3.967456 2.359427 17 C 4.402605 2.883046 2.840501 3.911501 2.353205 18 H 3.390406 2.893471 2.780468 3.974031 3.112577 19 H 4.658092 2.817959 2.394311 3.758824 3.179947 20 C 5.755782 4.346831 4.268101 5.355016 1.423405 21 O 6.817832 5.205742 5.054429 6.123658 2.309188 22 C 4.856987 4.346963 4.449995 5.436548 1.414685 23 O 5.252622 5.196103 5.342668 6.253540 2.307561 16 17 18 19 20 16 C 0.000000 17 C 1.484633 0.000000 18 H 1.116382 2.255797 0.000000 19 H 2.276353 1.103806 2.632966 0.000000 20 C 2.371763 1.470086 3.197049 2.098656 0.000000 21 O 3.573171 2.441924 4.357286 2.712291 1.223295 22 C 1.486282 2.372205 2.064368 3.261354 2.317988 23 O 2.451894 3.572529 2.680837 4.423768 3.477733 21 22 23 21 O 0.000000 22 C 3.473346 0.000000 23 O 4.565461 1.223572 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.831478 -0.955671 1.373908 2 6 0 1.422692 -1.375208 0.041576 3 6 0 1.380131 1.170056 0.302172 4 6 0 1.827052 0.470598 1.512971 5 1 0 2.751352 -1.548868 1.578914 6 1 0 2.755827 0.998059 1.826359 7 1 0 1.364721 2.277038 0.434675 8 1 0 1.277414 -2.466467 -0.084282 9 6 0 2.208296 0.781321 -0.913930 10 1 0 1.791418 1.282315 -1.825095 11 1 0 3.260667 1.145492 -0.790853 12 6 0 2.189075 -0.736838 -1.084130 13 1 0 1.726430 -1.003833 -2.069257 14 1 0 3.232234 -1.149429 -1.078931 15 8 0 -2.517631 0.277323 0.274235 16 6 0 -0.306816 0.549113 -0.503792 17 6 0 -0.624994 -0.900814 -0.479087 18 1 0 -0.058678 1.043051 -1.473720 19 1 0 -0.494374 -1.551183 -1.361326 20 6 0 -2.014346 -1.022503 -0.014278 21 8 0 -2.705966 -2.020087 0.137177 22 6 0 -1.538189 1.245796 -0.048393 23 8 0 -1.758064 2.445107 0.053765 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2664209 0.6816920 0.5399201 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.9911763402 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.809149996124E-01 A.U. after 14 cycles Convg = 0.8128D-08 -V/T = 1.0017 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 -0.005343549 0.099227049 0.041041650 2 6 0.033652120 -0.027186640 -0.051434551 3 6 0.041712235 0.005007689 -0.041691138 4 6 0.050767942 -0.076245717 0.050019839 5 1 -0.022198072 -0.008917642 -0.029595963 6 1 -0.022832590 -0.007410014 -0.029878985 7 1 0.009857020 -0.002428509 -0.011836081 8 1 0.001193080 0.000834163 -0.002126692 9 6 -0.004742092 -0.009114927 0.000902571 10 1 -0.000670947 0.000923553 0.003005830 11 1 -0.000876288 -0.000138940 -0.000088459 12 6 -0.001075222 0.011362617 -0.012819147 13 1 0.000031609 -0.000944472 -0.000737598 14 1 -0.000301630 -0.000380215 -0.000136109 15 8 0.007011063 0.001351483 -0.003678811 16 6 -0.025555658 0.020637977 0.036864413 17 6 -0.021269976 0.008270424 0.072805204 18 1 0.006779939 -0.008811151 0.001514678 19 1 -0.000273947 0.004913714 0.006885570 20 6 -0.032123729 -0.004547027 -0.002593400 21 8 -0.001467749 0.017762114 -0.007538493 22 6 -0.017327778 -0.012408986 -0.004562544 23 8 0.005054219 -0.011756543 -0.014321782 ------------------------------------------------------------------- Cartesian Forces: Max 0.099227049 RMS 0.025495656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.074638008 RMS 0.012408891 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.02679 -0.01005 0.00309 0.00549 0.00641 Eigenvalues --- 0.01008 0.01058 0.01448 0.01850 0.02168 Eigenvalues --- 0.02259 0.02737 0.03075 0.03235 0.03561 Eigenvalues --- 0.03666 0.03749 0.03811 0.03912 0.04076 Eigenvalues --- 0.04409 0.04540 0.04917 0.05143 0.05341 Eigenvalues --- 0.05750 0.06280 0.06776 0.07130 0.07234 Eigenvalues --- 0.07381 0.07886 0.09223 0.10455 0.12480 Eigenvalues --- 0.15340 0.16239 0.17233 0.18937 0.19662 Eigenvalues --- 0.26254 0.27227 0.29342 0.30633 0.30747 Eigenvalues --- 0.31760 0.32181 0.32221 0.32329 0.32554 Eigenvalues --- 0.32790 0.33058 0.34049 0.36567 0.37034 Eigenvalues --- 0.38295 0.40526 0.41592 0.42541 0.52200 Eigenvalues --- 0.56154 1.11599 1.12474 Eigenvectors required to have negative eigenvalues: R6 R10 D67 D73 A39 1 0.59360 0.55006 0.16854 0.14341 -0.11677 A33 D69 D85 A8 D52 1 -0.11655 -0.11306 -0.10504 -0.09820 0.08932 RFO step: Lambda0=6.695366051D-02 Lambda=-9.25971617D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.348 Iteration 1 RMS(Cart)= 0.03584771 RMS(Int)= 0.00301289 Iteration 2 RMS(Cart)= 0.00423834 RMS(Int)= 0.00067662 Iteration 3 RMS(Cart)= 0.00000457 RMS(Int)= 0.00067661 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75033 0.00005 0.00000 -0.01976 -0.01914 2.73119 R2 2.70805 -0.07464 0.00000 -0.03193 -0.03148 2.67657 R3 2.10438 -0.00592 0.00000 -0.00671 -0.00671 2.09767 R4 2.09392 -0.00019 0.00000 -0.00868 -0.00868 2.08524 R5 2.84219 -0.00254 0.00000 -0.01802 -0.01777 2.82442 R6 4.09210 -0.05838 0.00000 0.23413 0.23360 4.32570 R7 2.77411 0.00743 0.00000 -0.00690 -0.00714 2.76698 R8 2.10703 -0.00465 0.00000 -0.00456 -0.00456 2.10247 R9 2.87579 -0.00153 0.00000 -0.00500 -0.00503 2.87076 R10 3.72278 -0.06024 0.00000 -0.01315 -0.01314 3.70964 R11 2.10350 -0.00565 0.00000 -0.00670 -0.00670 2.09680 R12 2.11700 0.00007 0.00000 0.00087 0.00087 2.11788 R13 2.11721 0.00038 0.00000 0.00053 0.00053 2.11774 R14 2.88710 0.00127 0.00000 0.00345 0.00376 2.89086 R15 2.11768 0.00005 0.00000 0.00113 0.00113 2.11881 R16 2.11990 0.00014 0.00000 0.00238 0.00238 2.12228 R17 2.68985 -0.01540 0.00000 -0.00207 -0.00209 2.68776 R18 2.67337 -0.01521 0.00000 -0.01040 -0.01044 2.66293 R19 2.80555 -0.01988 0.00000 -0.02960 -0.03011 2.77544 R20 2.10966 -0.00040 0.00000 -0.00129 -0.00129 2.10837 R21 2.80867 0.01227 0.00000 0.01026 0.01026 2.81892 R22 2.08589 0.00077 0.00000 -0.01136 -0.01136 2.07454 R23 2.77806 0.01396 0.00000 -0.00352 -0.00350 2.77456 R24 2.31169 -0.00990 0.00000 -0.00162 -0.00162 2.31007 R25 2.31222 -0.00942 0.00000 -0.00189 -0.00189 2.31032 A1 1.95505 0.00484 0.00000 0.00921 0.01001 1.96506 A2 1.82037 0.02246 0.00000 0.05009 0.04870 1.86906 A3 2.11164 -0.00474 0.00000 0.00821 0.00610 2.11774 A4 2.00942 0.00648 0.00000 0.03718 0.03343 2.04285 A5 2.00391 -0.00305 0.00000 0.02619 0.02369 2.02760 A6 2.00706 -0.01371 0.00000 -0.05503 -0.05441 1.95265 A7 1.98210 0.00246 0.00000 0.03447 0.03195 2.01405 A8 1.63530 0.00407 0.00000 -0.04213 -0.04101 1.59429 A9 1.78125 0.00349 0.00000 -0.02786 -0.02779 1.75346 A10 1.95977 0.00911 0.00000 0.01446 0.01425 1.97402 A11 1.95166 -0.00822 0.00000 0.00189 0.00091 1.95256 A12 2.03527 -0.01129 0.00000 -0.00843 -0.00802 2.02725 A13 1.93488 0.00443 0.00000 0.01312 0.01341 1.94830 A14 1.92807 -0.00766 0.00000 -0.03417 -0.03471 1.89336 A15 1.62939 0.01417 0.00000 0.01336 0.01396 1.64335 A16 1.97700 0.01500 0.00000 0.01788 0.01756 1.99456 A17 2.09020 -0.00777 0.00000 0.00160 -0.00079 2.08941 A18 1.83429 0.01925 0.00000 0.05094 0.04990 1.88419 A19 1.91051 0.00109 0.00000 0.00057 0.00073 1.91123 A20 1.91809 0.00394 0.00000 0.00119 0.00106 1.91915 A21 1.91348 -0.00757 0.00000 0.00285 0.00279 1.91627 A22 1.86870 -0.00189 0.00000 -0.00372 -0.00373 1.86497 A23 1.92741 0.00248 0.00000 -0.00197 -0.00198 1.92543 A24 1.92522 0.00218 0.00000 0.00095 0.00098 1.92620 A25 1.92282 -0.00033 0.00000 0.00807 0.00831 1.93113 A26 1.92460 0.00212 0.00000 0.00525 0.00503 1.92964 A27 1.89047 -0.00291 0.00000 -0.01153 -0.01146 1.87901 A28 1.91759 -0.00111 0.00000 -0.00410 -0.00417 1.91341 A29 1.93185 0.00215 0.00000 0.00234 0.00226 1.93411 A30 1.87585 0.00010 0.00000 -0.00027 -0.00023 1.87563 A31 1.91148 -0.00572 0.00000 -0.00758 -0.00768 1.90380 A32 2.07664 -0.00734 0.00000 0.02535 0.02495 2.10159 A33 1.59645 0.00988 0.00000 -0.01084 -0.01089 1.58557 A34 2.02233 -0.00316 0.00000 -0.02752 -0.02691 1.99542 A35 2.08771 -0.00430 0.00000 -0.00495 -0.00478 2.08293 A36 1.84952 0.00048 0.00000 -0.00213 -0.00207 1.84745 A37 1.81621 0.00653 0.00000 0.01740 0.01725 1.83346 A38 1.58609 0.01464 0.00000 -0.02176 -0.02179 1.56430 A39 1.52197 -0.00086 0.00000 -0.07492 -0.07356 1.44841 A40 2.49731 -0.01664 0.00000 0.00891 0.00861 2.50591 A41 2.13740 0.00113 0.00000 0.02216 0.01899 2.15639 A42 1.86361 -0.00850 0.00000 0.00431 0.00436 1.86797 A43 1.89207 0.00985 0.00000 0.05571 0.05447 1.94654 A44 1.89933 0.00956 0.00000 0.00287 0.00285 1.90218 A45 2.11728 -0.02364 0.00000 -0.02800 -0.02799 2.08929 A46 2.26656 0.01410 0.00000 0.02512 0.02513 2.29170 A47 1.89925 0.00441 0.00000 0.00316 0.00310 1.90235 A48 2.12652 -0.02151 0.00000 -0.02127 -0.02124 2.10528 A49 2.25739 0.01711 0.00000 0.01809 0.01812 2.27551 D1 -3.00587 0.00656 0.00000 0.08214 0.08336 -2.92251 D2 0.92629 -0.00112 0.00000 -0.04268 -0.04314 0.88315 D3 -1.13325 0.00712 0.00000 0.01703 0.01715 -1.11610 D4 0.96396 -0.00835 0.00000 0.02569 0.02611 0.99007 D5 -1.38706 -0.01603 0.00000 -0.09912 -0.10038 -1.48745 D6 2.83658 -0.00779 0.00000 -0.03942 -0.04009 2.79649 D7 0.02728 0.00209 0.00000 0.01043 0.01014 0.03741 D8 -2.15311 -0.03413 0.00000 -0.08411 -0.08374 -2.23685 D9 2.18477 0.03557 0.00000 0.10015 0.09982 2.28459 D10 0.00439 -0.00065 0.00000 0.00561 0.00594 0.01033 D11 -0.88938 0.00686 0.00000 0.05582 0.05631 -0.83308 D12 -3.00898 0.00707 0.00000 0.05220 0.05268 -2.95630 D13 1.22594 0.00746 0.00000 0.05634 0.05686 1.28281 D14 3.03044 -0.00257 0.00000 -0.06833 -0.06883 2.96161 D15 0.91084 -0.00236 0.00000 -0.07194 -0.07246 0.83839 D16 -1.13742 -0.00197 0.00000 -0.06780 -0.06827 -1.20569 D17 1.29380 -0.00954 0.00000 -0.01744 -0.01738 1.27642 D18 -0.82580 -0.00933 0.00000 -0.02105 -0.02100 -0.84680 D19 -2.87406 -0.00894 0.00000 -0.01691 -0.01682 -2.89088 D20 1.19459 -0.00955 0.00000 -0.00148 -0.00150 1.19308 D21 -2.95125 -0.00912 0.00000 0.02273 0.02352 -2.92773 D22 -0.90096 -0.00343 0.00000 0.01721 0.01756 -0.88340 D23 -2.99458 -0.00444 0.00000 -0.00167 -0.00161 -2.99618 D24 -0.85723 -0.00400 0.00000 0.02254 0.02342 -0.83381 D25 1.19306 0.00169 0.00000 0.01702 0.01746 1.21052 D26 -0.98650 -0.00021 0.00000 0.01809 0.01738 -0.96912 D27 1.15084 0.00023 0.00000 0.04230 0.04241 1.19325 D28 -3.08205 0.00592 0.00000 0.03679 0.03645 -3.04560 D29 3.12282 -0.01117 0.00000 -0.01046 -0.01056 3.11225 D30 -0.84769 0.00591 0.00000 0.04758 0.04820 -0.79949 D31 -0.97248 -0.00461 0.00000 0.01983 0.01972 -0.95277 D32 1.34019 0.01247 0.00000 0.07787 0.07848 1.41868 D33 0.87293 0.00161 0.00000 0.03302 0.03323 0.90616 D34 -3.09758 0.01869 0.00000 0.09106 0.09200 -3.00558 D35 3.07505 -0.00601 0.00000 -0.01371 -0.01341 3.06163 D36 -1.16048 -0.00536 0.00000 -0.01720 -0.01689 -1.17737 D37 0.95834 -0.00500 0.00000 -0.01343 -0.01320 0.94514 D38 -1.00658 0.00317 0.00000 0.01699 0.01700 -0.98959 D39 1.04108 0.00382 0.00000 0.01350 0.01352 1.05460 D40 -3.12329 0.00418 0.00000 0.01727 0.01721 -3.10608 D41 0.97273 0.00204 0.00000 -0.01151 -0.01173 0.96100 D42 3.02039 0.00269 0.00000 -0.01500 -0.01521 3.00518 D43 -1.14398 0.00305 0.00000 -0.01123 -0.01151 -1.15549 D44 -0.63236 0.00100 0.00000 0.00972 0.01033 -0.62203 D45 -2.82108 0.00247 0.00000 0.01255 0.01327 -2.80781 D46 1.60485 -0.00941 0.00000 0.00321 0.00375 1.60860 D47 -2.89739 0.00547 0.00000 0.02944 0.02940 -2.86799 D48 1.19707 0.00694 0.00000 0.03226 0.03233 1.22941 D49 -0.66019 -0.00494 0.00000 0.02293 0.02282 -0.63737 D50 1.40059 -0.00376 0.00000 0.01713 0.01700 1.41760 D51 -0.78813 -0.00229 0.00000 0.01995 0.01994 -0.76819 D52 -2.64539 -0.01417 0.00000 0.01062 0.01043 -2.63496 D53 -0.05321 -0.00468 0.00000 -0.03090 -0.03058 -0.08379 D54 2.07056 -0.00297 0.00000 -0.02177 -0.02159 2.04896 D55 -2.14364 -0.00221 0.00000 -0.02324 -0.02310 -2.16674 D56 -2.15970 -0.00274 0.00000 -0.03219 -0.03202 -2.19173 D57 -0.03594 -0.00103 0.00000 -0.02306 -0.02304 -0.05898 D58 2.03305 -0.00027 0.00000 -0.02453 -0.02455 2.00850 D59 2.06131 -0.00329 0.00000 -0.02696 -0.02681 2.03450 D60 -2.09811 -0.00159 0.00000 -0.01784 -0.01782 -2.11593 D61 -0.02913 -0.00083 0.00000 -0.01930 -0.01933 -0.04845 D62 0.05225 -0.00434 0.00000 -0.00930 -0.00944 0.04281 D63 -3.09281 -0.00036 0.00000 -0.01125 -0.01140 -3.10421 D64 -0.05338 0.00340 0.00000 0.01166 0.01172 -0.04166 D65 3.08176 0.00460 0.00000 0.00887 0.00899 3.09076 D66 -0.25458 0.00256 0.00000 -0.01562 -0.01512 -0.26971 D67 -1.77724 -0.00573 0.00000 0.08738 0.08811 -1.68913 D68 2.31310 -0.01240 0.00000 -0.01578 -0.01549 2.29761 D69 1.67231 0.00701 0.00000 -0.01419 -0.01405 1.65826 D70 0.14965 -0.00128 0.00000 0.08880 0.08919 0.23884 D71 -2.04320 -0.00795 0.00000 -0.01436 -0.01441 -2.05761 D72 -2.56954 0.01327 0.00000 0.00377 0.00387 -2.56567 D73 2.19099 0.00498 0.00000 0.10677 0.10710 2.29809 D74 -0.00186 -0.00169 0.00000 0.00361 0.00350 0.00165 D75 -2.31128 0.01184 0.00000 -0.01883 -0.01891 -2.33019 D76 0.83739 0.01071 0.00000 -0.01556 -0.01563 0.82176 D77 0.03339 -0.00084 0.00000 -0.00907 -0.00910 0.02429 D78 -3.10112 -0.00197 0.00000 -0.00580 -0.00582 -3.10694 D79 2.24967 -0.00203 0.00000 -0.00646 -0.00627 2.24340 D80 -0.88484 -0.00317 0.00000 -0.00319 -0.00299 -0.88783 D81 1.98288 0.00202 0.00000 -0.02317 -0.02343 1.95945 D82 -1.15486 -0.00230 0.00000 -0.02085 -0.02101 -1.17587 D83 -0.03010 0.00363 0.00000 0.00314 0.00329 -0.02681 D84 3.11534 -0.00069 0.00000 0.00545 0.00571 3.12105 D85 -2.36405 0.00130 0.00000 -0.06955 -0.06990 -2.43394 D86 0.78140 -0.00302 0.00000 -0.06724 -0.06748 0.71392 Item Value Threshold Converged? Maximum Force 0.074638 0.000450 NO RMS Force 0.012409 0.000300 NO Maximum Displacement 0.176570 0.001800 NO RMS Displacement 0.037466 0.001200 NO Predicted change in Energy=-1.036462D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.280719 2.184102 0.376476 2 6 0 1.700615 2.052158 0.611688 3 6 0 0.962483 4.505893 0.365892 4 6 0 -0.129594 3.535432 0.268359 5 1 0 -0.230786 1.478717 1.064210 6 1 0 -0.972457 3.905540 0.887851 7 1 0 0.622610 5.558798 0.248820 8 1 0 2.136769 1.045062 0.496990 9 6 0 1.775166 4.317704 1.635505 10 1 0 2.646640 5.022361 1.629878 11 1 0 1.152642 4.577948 2.530279 12 6 0 2.262653 2.870683 1.728836 13 1 0 3.383465 2.848702 1.707868 14 1 0 1.934301 2.400413 2.694392 15 8 0 2.733171 4.028259 -3.170500 16 6 0 2.492542 4.209523 -0.827707 17 6 0 2.933760 2.845341 -1.146160 18 1 0 3.137764 4.857643 -0.188635 19 1 0 3.755060 2.336142 -0.625256 20 6 0 3.094321 2.774687 -2.603877 21 8 0 3.458254 1.862931 -3.332303 22 6 0 2.399983 4.923262 -2.134310 23 8 0 2.107332 6.083762 -2.383853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445282 0.000000 3 C 2.419841 2.574115 0.000000 4 C 1.416382 2.380681 1.464220 0.000000 5 H 1.110037 2.064927 3.327962 2.207644 0.000000 6 H 2.189818 3.264446 2.092095 1.109580 2.543746 7 H 3.394371 3.686501 1.112577 2.158750 4.247376 8 H 2.181022 1.103463 3.656978 3.374999 2.472875 9 C 2.893230 2.487258 1.519140 2.471669 3.522792 10 H 3.901834 3.279295 2.168129 3.431059 4.599670 11 H 3.336108 3.218831 2.173919 2.801294 3.697088 12 C 2.495663 1.494619 2.494388 2.880578 2.931984 13 H 3.441124 2.160573 3.226196 3.858157 3.918414 14 H 2.855496 2.124510 3.286243 3.381356 2.862625 15 O 4.690040 4.390455 3.983659 4.501561 5.763503 16 C 3.231803 2.711684 1.963057 2.920849 4.295715 17 C 3.129582 2.289064 2.988255 3.444014 4.094844 18 H 3.953464 3.252177 2.272240 3.554254 4.932939 19 H 3.619064 2.414833 3.672694 4.162617 4.413212 20 C 4.140972 3.578313 4.044915 4.384302 5.117688 21 O 4.894377 4.322056 5.185631 5.351138 5.752040 22 C 4.277655 4.033963 2.914037 3.754685 5.386684 23 O 5.115005 5.039098 3.370674 4.304887 6.209860 6 7 8 9 10 6 H 0.000000 7 H 2.384505 0.000000 8 H 4.242923 4.767397 0.000000 9 C 2.877203 2.188971 3.483843 0.000000 10 H 3.859502 2.508343 4.166810 1.120732 0.000000 11 H 2.768709 2.539302 4.193334 1.120662 1.800070 12 C 3.499160 3.479389 2.205942 1.529779 2.187911 13 H 4.556687 4.134703 2.504714 2.179411 2.296473 14 H 3.738748 4.204373 2.589700 2.196035 2.918086 15 O 5.496995 4.299856 4.765044 4.909097 4.902995 16 C 3.878372 2.544818 3.448944 2.567829 2.593102 17 C 4.529874 3.827562 2.564399 3.353782 3.539526 18 H 4.354221 2.647449 4.000981 2.340020 1.890853 19 H 5.205951 4.578402 2.354822 3.599668 3.678314 20 C 5.478109 4.690257 3.677484 4.700365 4.814264 21 O 6.450826 5.875776 4.132641 5.791184 5.938346 22 C 4.641398 3.040110 4.693981 3.868928 3.773562 23 O 4.993376 3.067727 5.804190 4.402787 4.186581 11 12 13 14 15 11 H 0.000000 12 C 2.188421 0.000000 13 H 2.939936 1.121224 0.000000 14 H 2.319392 1.123061 1.809494 0.000000 15 O 5.941305 5.056171 5.060901 6.138813 0.000000 16 C 3.634163 2.895040 3.012428 3.998712 2.362083 17 C 4.437399 2.952394 2.889243 3.993334 2.353186 18 H 3.378081 2.896640 2.773615 3.974688 3.121393 19 H 4.664297 2.838091 2.417492 3.786734 3.222699 20 C 5.777666 4.412855 4.322063 5.436670 1.422299 21 O 6.859813 5.297184 5.136212 6.239581 2.289229 22 C 4.840815 4.376738 4.475866 5.467905 1.409161 23 O 5.227581 5.221323 5.369945 6.275792 2.288139 16 17 18 19 20 16 C 0.000000 17 C 1.468700 0.000000 18 H 1.115700 2.237819 0.000000 19 H 2.268148 1.097797 2.632425 0.000000 20 C 2.361286 1.468234 3.189669 2.131629 0.000000 21 O 3.565402 2.453456 4.353581 2.764078 1.222436 22 C 1.491711 2.362016 2.081893 3.287350 2.306290 23 O 2.466322 3.564020 2.717378 4.455595 3.460135 21 22 23 21 O 0.000000 22 C 3.452644 0.000000 23 O 4.532103 1.222569 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.862981 -0.929974 1.380126 2 6 0 1.527770 -1.388755 0.051220 3 6 0 1.351952 1.168357 0.288573 4 6 0 1.792532 0.479302 1.503083 5 1 0 2.763632 -1.493265 1.702172 6 1 0 2.655266 1.038822 1.919969 7 1 0 1.275097 2.270971 0.415707 8 1 0 1.350372 -2.470370 -0.076332 9 6 0 2.207120 0.801403 -0.912184 10 1 0 1.786317 1.283046 -1.832501 11 1 0 3.244649 1.203903 -0.780239 12 6 0 2.242998 -0.719006 -1.077395 13 1 0 1.781638 -1.002197 -2.059278 14 1 0 3.301177 -1.095184 -1.081206 15 8 0 -2.529999 0.274299 0.263019 16 6 0 -0.314542 0.517444 -0.519328 17 6 0 -0.644364 -0.913495 -0.492635 18 1 0 -0.051641 0.999892 -1.490365 19 1 0 -0.443957 -1.598014 -1.327158 20 6 0 -2.031341 -1.026348 -0.024373 21 8 0 -2.749691 -2.001198 0.142930 22 6 0 -1.541300 1.227087 -0.053849 23 8 0 -1.768482 2.422688 0.062777 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2762203 0.6702307 0.5350473 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 454.3464394067 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.707315744239E-01 A.U. after 15 cycles Convg = 0.4697D-08 -V/T = 1.0015 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 -0.003158008 0.081743823 0.037493843 2 6 0.028756682 -0.023968915 -0.045707260 3 6 0.038209143 0.002604910 -0.039632807 4 6 0.038955420 -0.059027526 0.048409150 5 1 -0.017146423 -0.009292474 -0.029176375 6 1 -0.018635235 -0.004933871 -0.029573975 7 1 0.008038718 -0.002091766 -0.009598819 8 1 0.001252225 -0.000102785 -0.001238388 9 6 -0.003502284 -0.009204043 0.000975875 10 1 -0.000519498 0.000756301 0.002948850 11 1 -0.001038290 -0.000565300 -0.000365020 12 6 0.000003244 0.011832075 -0.011811354 13 1 0.000032308 -0.001136244 -0.000637081 14 1 -0.000060697 0.000229673 0.000211100 15 8 0.005421060 0.001148048 -0.003110469 16 6 -0.024929453 0.024253142 0.034465127 17 6 -0.017775431 0.003367198 0.061681402 18 1 0.006964884 -0.007338869 0.000468784 19 1 -0.000251815 0.002969208 0.005620440 20 6 -0.028135172 -0.004938082 -0.001159860 21 8 -0.000558341 0.012941866 -0.005795567 22 6 -0.015602585 -0.011240646 -0.003532700 23 8 0.003679548 -0.008005722 -0.010934897 ------------------------------------------------------------------- Cartesian Forces: Max 0.081743823 RMS 0.021973167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.057454819 RMS 0.010509854 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02770 -0.00567 0.00311 0.00559 0.00642 Eigenvalues --- 0.01008 0.01060 0.01454 0.01806 0.02131 Eigenvalues --- 0.02257 0.02728 0.03097 0.03222 0.03549 Eigenvalues --- 0.03664 0.03741 0.03795 0.03907 0.04060 Eigenvalues --- 0.04403 0.04524 0.04897 0.05114 0.05306 Eigenvalues --- 0.05715 0.06219 0.06766 0.07089 0.07224 Eigenvalues --- 0.07381 0.07852 0.09218 0.10433 0.12478 Eigenvalues --- 0.15217 0.16251 0.17187 0.18876 0.19627 Eigenvalues --- 0.26153 0.27213 0.29322 0.30619 0.30738 Eigenvalues --- 0.31763 0.32179 0.32220 0.32328 0.32549 Eigenvalues --- 0.32788 0.33057 0.34046 0.36572 0.37025 Eigenvalues --- 0.38261 0.40499 0.41558 0.42539 0.52164 Eigenvalues --- 0.56146 1.11599 1.12477 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D73 D69 1 0.59541 0.54434 0.16475 0.13957 -0.12275 A33 A39 D85 D32 D5 1 -0.12234 -0.11194 -0.10171 0.09925 -0.09387 RFO step: Lambda0=5.728054789D-02 Lambda=-7.95866145D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.372 Iteration 1 RMS(Cart)= 0.03666969 RMS(Int)= 0.00318521 Iteration 2 RMS(Cart)= 0.00442351 RMS(Int)= 0.00077017 Iteration 3 RMS(Cart)= 0.00000480 RMS(Int)= 0.00077016 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73119 -0.00004 0.00000 -0.02222 -0.02149 2.70970 R2 2.67657 -0.05745 0.00000 -0.02706 -0.02652 2.65006 R3 2.09767 -0.00427 0.00000 -0.00547 -0.00547 2.09220 R4 2.08524 0.00072 0.00000 -0.00537 -0.00537 2.07987 R5 2.82442 -0.00051 0.00000 -0.01538 -0.01512 2.80931 R6 4.32570 -0.05257 0.00000 0.23507 0.23450 4.56020 R7 2.76698 0.00548 0.00000 -0.01141 -0.01166 2.75532 R8 2.10247 -0.00343 0.00000 -0.00334 -0.00334 2.09912 R9 2.87076 -0.00055 0.00000 -0.00553 -0.00553 2.86522 R10 3.70964 -0.05535 0.00000 0.00045 0.00043 3.71007 R11 2.09680 -0.00400 0.00000 -0.00517 -0.00517 2.09163 R12 2.11788 0.00006 0.00000 0.00094 0.00094 2.11881 R13 2.11774 0.00015 0.00000 0.00064 0.00064 2.11838 R14 2.89086 0.00106 0.00000 0.00218 0.00252 2.89338 R15 2.11881 0.00007 0.00000 0.00109 0.00109 2.11989 R16 2.12228 0.00010 0.00000 0.00263 0.00263 2.12491 R17 2.68776 -0.01089 0.00000 0.00095 0.00092 2.68867 R18 2.66293 -0.01087 0.00000 -0.00774 -0.00779 2.65514 R19 2.77544 -0.01322 0.00000 -0.02896 -0.02955 2.74589 R20 2.10837 0.00003 0.00000 -0.00107 -0.00107 2.10730 R21 2.81892 0.00884 0.00000 0.00878 0.00878 2.82771 R22 2.07454 0.00110 0.00000 -0.00949 -0.00949 2.06504 R23 2.77456 0.01023 0.00000 -0.00538 -0.00535 2.76921 R24 2.31007 -0.00637 0.00000 -0.00038 -0.00038 2.30969 R25 2.31032 -0.00625 0.00000 -0.00094 -0.00094 2.30938 A1 1.96506 0.00423 0.00000 0.01211 0.01284 1.97790 A2 1.86906 0.01856 0.00000 0.05161 0.04997 1.91903 A3 2.11774 -0.00441 0.00000 0.00589 0.00315 2.12089 A4 2.04285 0.00532 0.00000 0.03022 0.02593 2.06879 A5 2.02760 -0.00331 0.00000 0.02755 0.02464 2.05224 A6 1.95265 -0.01236 0.00000 -0.05988 -0.05905 1.89360 A7 2.01405 0.00248 0.00000 0.02915 0.02637 2.04042 A8 1.59429 0.00374 0.00000 -0.04236 -0.04142 1.55287 A9 1.75346 0.00301 0.00000 -0.02979 -0.02962 1.72384 A10 1.97402 0.00684 0.00000 0.01395 0.01367 1.98769 A11 1.95256 -0.00695 0.00000 0.00629 0.00517 1.95773 A12 2.02725 -0.00908 0.00000 -0.01264 -0.01216 2.01508 A13 1.94830 0.00466 0.00000 0.01233 0.01259 1.96089 A14 1.89336 -0.00699 0.00000 -0.03220 -0.03279 1.86056 A15 1.64335 0.01207 0.00000 0.01111 0.01179 1.65514 A16 1.99456 0.01218 0.00000 0.01705 0.01663 2.01119 A17 2.08941 -0.00696 0.00000 0.00257 -0.00001 2.08940 A18 1.88419 0.01549 0.00000 0.04923 0.04790 1.93209 A19 1.91123 0.00088 0.00000 0.00125 0.00143 1.91267 A20 1.91915 0.00311 0.00000 -0.00079 -0.00090 1.91825 A21 1.91627 -0.00572 0.00000 0.00468 0.00455 1.92082 A22 1.86497 -0.00141 0.00000 -0.00290 -0.00292 1.86205 A23 1.92543 0.00162 0.00000 -0.00204 -0.00204 1.92340 A24 1.92620 0.00172 0.00000 -0.00040 -0.00035 1.92585 A25 1.93113 0.00015 0.00000 0.00845 0.00860 1.93973 A26 1.92964 0.00160 0.00000 0.00491 0.00469 1.93433 A27 1.87901 -0.00231 0.00000 -0.01117 -0.01105 1.86795 A28 1.91341 -0.00094 0.00000 -0.00171 -0.00179 1.91162 A29 1.93411 0.00141 0.00000 0.00002 -0.00002 1.93408 A30 1.87563 0.00009 0.00000 -0.00086 -0.00083 1.87480 A31 1.90380 -0.00397 0.00000 -0.00637 -0.00649 1.89731 A32 2.10159 -0.00639 0.00000 0.02134 0.02088 2.12246 A33 1.58557 0.00954 0.00000 -0.01218 -0.01222 1.57335 A34 1.99542 -0.00370 0.00000 -0.02328 -0.02265 1.97277 A35 2.08293 -0.00428 0.00000 -0.00424 -0.00406 2.07887 A36 1.84745 0.00088 0.00000 -0.00060 -0.00054 1.84691 A37 1.83346 0.00575 0.00000 0.01691 0.01674 1.85020 A38 1.56430 0.01268 0.00000 -0.02005 -0.02005 1.54425 A39 1.44841 -0.00072 0.00000 -0.08395 -0.08243 1.36598 A40 2.50591 -0.01520 0.00000 0.01382 0.01354 2.51945 A41 2.15639 0.00156 0.00000 0.01963 0.01577 2.17216 A42 1.86797 -0.00693 0.00000 0.00532 0.00536 1.87333 A43 1.94654 0.00803 0.00000 0.05372 0.05243 1.99897 A44 1.90218 0.00731 0.00000 0.00117 0.00116 1.90334 A45 2.08929 -0.01790 0.00000 -0.02318 -0.02318 2.06611 A46 2.29170 0.01061 0.00000 0.02200 0.02200 2.31370 A47 1.90235 0.00286 0.00000 0.00102 0.00096 1.90331 A48 2.10528 -0.01591 0.00000 -0.01550 -0.01548 2.08980 A49 2.27551 0.01306 0.00000 0.01445 0.01448 2.28999 D1 -2.92251 0.00597 0.00000 0.08551 0.08660 -2.83591 D2 0.88315 -0.00146 0.00000 -0.05188 -0.05230 0.83086 D3 -1.11610 0.00578 0.00000 0.01179 0.01204 -1.10406 D4 0.99007 -0.00853 0.00000 0.01965 0.01974 1.00981 D5 -1.48745 -0.01596 0.00000 -0.11774 -0.11916 -1.60661 D6 2.79649 -0.00872 0.00000 -0.05406 -0.05483 2.74166 D7 0.03741 0.00151 0.00000 0.01044 0.01006 0.04747 D8 -2.23685 -0.02918 0.00000 -0.08918 -0.08868 -2.32552 D9 2.28459 0.03055 0.00000 0.11018 0.10955 2.39414 D10 0.01033 -0.00014 0.00000 0.01057 0.01081 0.02114 D11 -0.83308 0.00621 0.00000 0.06498 0.06541 -0.76767 D12 -2.95630 0.00621 0.00000 0.05815 0.05860 -2.89770 D13 1.28281 0.00657 0.00000 0.06301 0.06349 1.34629 D14 2.96161 -0.00224 0.00000 -0.07054 -0.07107 2.89055 D15 0.83839 -0.00223 0.00000 -0.07738 -0.07787 0.76052 D16 -1.20569 -0.00187 0.00000 -0.07252 -0.07299 -1.27868 D17 1.27642 -0.00857 0.00000 -0.01470 -0.01465 1.26177 D18 -0.84680 -0.00856 0.00000 -0.02154 -0.02146 -0.86826 D19 -2.89088 -0.00820 0.00000 -0.01668 -0.01657 -2.90745 D20 1.19308 -0.00748 0.00000 0.00328 0.00317 1.19626 D21 -2.92773 -0.00777 0.00000 0.03379 0.03470 -2.89302 D22 -0.88340 -0.00303 0.00000 0.01421 0.01456 -0.86883 D23 -2.99618 -0.00300 0.00000 0.00107 0.00107 -2.99511 D24 -0.83381 -0.00329 0.00000 0.03159 0.03260 -0.80121 D25 1.21052 0.00145 0.00000 0.01201 0.01246 1.22298 D26 -0.96912 0.00070 0.00000 0.01823 0.01742 -0.95171 D27 1.19325 0.00041 0.00000 0.04874 0.04895 1.24220 D28 -3.04560 0.00515 0.00000 0.02916 0.02881 -3.01680 D29 3.11225 -0.00973 0.00000 -0.00735 -0.00742 3.10484 D30 -0.79949 0.00680 0.00000 0.06055 0.06119 -0.73829 D31 -0.95277 -0.00354 0.00000 0.02628 0.02619 -0.92658 D32 1.41868 0.01298 0.00000 0.09418 0.09480 1.51347 D33 0.90616 0.00202 0.00000 0.03698 0.03722 0.94338 D34 -3.00558 0.01855 0.00000 0.10488 0.10584 -2.89975 D35 3.06163 -0.00468 0.00000 -0.01730 -0.01697 3.04467 D36 -1.17737 -0.00407 0.00000 -0.02055 -0.02020 -1.19757 D37 0.94514 -0.00363 0.00000 -0.01853 -0.01826 0.92689 D38 -0.98959 0.00270 0.00000 0.01674 0.01676 -0.97283 D39 1.05460 0.00332 0.00000 0.01349 0.01353 1.06812 D40 -3.10608 0.00376 0.00000 0.01551 0.01547 -3.09061 D41 0.96100 0.00161 0.00000 -0.01074 -0.01100 0.95000 D42 3.00518 0.00223 0.00000 -0.01399 -0.01423 2.99095 D43 -1.15549 0.00267 0.00000 -0.01197 -0.01229 -1.16778 D44 -0.62203 0.00044 0.00000 0.00871 0.00934 -0.61269 D45 -2.80781 0.00155 0.00000 0.01360 0.01440 -2.79341 D46 1.60860 -0.00881 0.00000 0.00425 0.00489 1.61349 D47 -2.86799 0.00469 0.00000 0.02865 0.02857 -2.83943 D48 1.22941 0.00580 0.00000 0.03355 0.03363 1.26304 D49 -0.63737 -0.00455 0.00000 0.02419 0.02412 -0.61325 D50 1.41760 -0.00355 0.00000 0.01836 0.01813 1.43572 D51 -0.76819 -0.00244 0.00000 0.02326 0.02319 -0.74500 D52 -2.63496 -0.01280 0.00000 0.01390 0.01368 -2.62129 D53 -0.08379 -0.00411 0.00000 -0.03105 -0.03070 -0.11449 D54 2.04896 -0.00263 0.00000 -0.02047 -0.02028 2.02868 D55 -2.16674 -0.00224 0.00000 -0.02258 -0.02243 -2.18917 D56 -2.19173 -0.00255 0.00000 -0.03431 -0.03412 -2.22585 D57 -0.05898 -0.00107 0.00000 -0.02373 -0.02370 -0.08268 D58 2.00850 -0.00068 0.00000 -0.02585 -0.02585 1.98265 D59 2.03450 -0.00287 0.00000 -0.02923 -0.02907 2.00543 D60 -2.11593 -0.00139 0.00000 -0.01865 -0.01865 -2.13458 D61 -0.04845 -0.00100 0.00000 -0.02077 -0.02079 -0.06925 D62 0.04281 -0.00365 0.00000 -0.00942 -0.00959 0.03321 D63 -3.10421 -0.00040 0.00000 -0.01200 -0.01219 -3.11640 D64 -0.04166 0.00283 0.00000 0.01368 0.01375 -0.02791 D65 3.09076 0.00394 0.00000 0.01056 0.01070 3.10146 D66 -0.26971 0.00183 0.00000 -0.01616 -0.01554 -0.28524 D67 -1.68913 -0.00565 0.00000 0.10057 0.10126 -1.58787 D68 2.29761 -0.01172 0.00000 -0.00901 -0.00865 2.28897 D69 1.65826 0.00656 0.00000 -0.01952 -0.01929 1.63897 D70 0.23884 -0.00092 0.00000 0.09721 0.09750 0.33634 D71 -2.05761 -0.00699 0.00000 -0.01237 -0.01240 -2.07000 D72 -2.56567 0.01210 0.00000 -0.00057 -0.00039 -2.56606 D73 2.29809 0.00462 0.00000 0.11616 0.11640 2.41449 D74 0.00165 -0.00145 0.00000 0.00658 0.00650 0.00814 D75 -2.33019 0.01047 0.00000 -0.02158 -0.02158 -2.35177 D76 0.82176 0.00943 0.00000 -0.01783 -0.01784 0.80393 D77 0.02429 -0.00075 0.00000 -0.01231 -0.01237 0.01192 D78 -3.10694 -0.00178 0.00000 -0.00856 -0.00863 -3.11557 D79 2.24340 -0.00208 0.00000 -0.00817 -0.00797 2.23543 D80 -0.88783 -0.00312 0.00000 -0.00442 -0.00423 -0.89206 D81 1.95945 0.00214 0.00000 -0.01580 -0.01607 1.94338 D82 -1.17587 -0.00150 0.00000 -0.01262 -0.01276 -1.18863 D83 -0.02681 0.00310 0.00000 0.00131 0.00145 -0.02536 D84 3.12105 -0.00054 0.00000 0.00450 0.00476 3.12582 D85 -2.43394 0.00016 0.00000 -0.07909 -0.07949 -2.51344 D86 0.71392 -0.00347 0.00000 -0.07590 -0.07618 0.63774 Item Value Threshold Converged? Maximum Force 0.057455 0.000450 NO RMS Force 0.010510 0.000300 NO Maximum Displacement 0.199792 0.001800 NO RMS Displacement 0.038046 0.001200 NO Predicted change in Energy=-8.247420D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.289729 2.180918 0.413129 2 6 0 1.685417 2.020808 0.700395 3 6 0 0.983592 4.494462 0.370041 4 6 0 -0.097031 3.520988 0.267475 5 1 0 -0.304616 1.469500 1.018446 6 1 0 -1.005245 3.888929 0.782126 7 1 0 0.658634 5.545251 0.214676 8 1 0 2.144060 1.032384 0.545372 9 6 0 1.789770 4.322419 1.642588 10 1 0 2.666013 5.021839 1.629901 11 1 0 1.166089 4.603858 2.530539 12 6 0 2.270924 2.874257 1.767564 13 1 0 3.391766 2.846966 1.730108 14 1 0 1.956186 2.432214 2.752417 15 8 0 2.719884 4.059816 -3.182196 16 6 0 2.506406 4.194614 -0.832294 17 6 0 2.953704 2.855342 -1.175324 18 1 0 3.149755 4.831233 -0.180880 19 1 0 3.714092 2.297194 -0.623568 20 6 0 3.098505 2.803261 -2.632624 21 8 0 3.456201 1.919011 -3.396832 22 6 0 2.380377 4.927682 -2.130684 23 8 0 2.063201 6.082116 -2.375934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433911 0.000000 3 C 2.415738 2.592422 0.000000 4 C 1.402350 2.369616 1.458052 0.000000 5 H 1.107145 2.089337 3.351164 2.194459 0.000000 6 H 2.174952 3.276617 2.119424 1.106842 2.529894 7 H 3.390311 3.702958 1.110808 2.161355 4.264462 8 H 2.185214 1.100622 3.655599 3.360486 2.531972 9 C 2.889242 2.489182 1.516211 2.468449 3.593765 10 H 3.898472 3.291159 2.167005 3.426830 4.670933 11 H 3.334977 3.208001 2.170950 2.808831 3.778041 12 C 2.498068 1.486620 2.497070 2.876758 3.027858 13 H 3.435213 2.157422 3.219212 3.842565 4.008381 14 H 2.883140 2.110299 3.297653 3.402361 3.007441 15 O 4.728877 4.505795 3.977689 4.486154 5.788154 16 C 3.243410 2.783629 1.963283 2.905365 4.330511 17 C 3.174081 2.413155 2.992692 3.439729 4.165313 18 H 3.944207 3.289288 2.260351 3.529785 4.967123 19 H 3.579738 2.438194 3.642920 4.100766 4.419423 20 C 4.189647 3.703791 4.043391 4.374603 5.166281 21 O 4.960942 4.464674 5.189997 5.349667 5.817258 22 C 4.287949 4.116782 2.896949 3.723910 5.393072 23 O 5.113064 5.108889 3.350609 4.267738 6.197144 6 7 8 9 10 6 H 0.000000 7 H 2.415346 0.000000 8 H 4.258406 4.762543 0.000000 9 C 2.956419 2.194019 3.486221 0.000000 10 H 3.934506 2.511253 4.167060 1.121227 0.000000 11 H 2.877979 2.550873 4.201517 1.121000 1.798785 12 C 3.568464 3.484989 2.214123 1.531112 2.187957 13 H 4.617149 4.128837 2.500616 2.179683 2.294958 14 H 3.843714 4.220755 2.620280 2.198247 2.910335 15 O 5.442577 4.241934 4.836495 4.920631 4.907613 16 C 3.877047 2.516869 3.468279 2.579718 2.602342 17 C 4.535768 3.799349 2.634292 3.383443 3.556088 18 H 4.367991 2.621444 3.996263 2.330984 1.883949 19 H 5.175107 4.537438 2.330486 3.597223 3.687856 20 C 5.447931 4.645276 3.761200 4.722083 4.824755 21 O 6.422521 5.832580 4.248387 5.826587 5.959865 22 C 4.585402 2.974307 4.731857 3.866878 3.772593 23 O 4.919225 2.995379 5.834412 4.395432 4.187396 11 12 13 14 15 11 H 0.000000 12 C 2.189592 0.000000 13 H 2.946354 1.121800 0.000000 14 H 2.321534 1.124454 1.810532 0.000000 15 O 5.945217 5.109524 5.104230 6.200964 0.000000 16 C 3.643155 2.925416 3.027528 4.032239 2.363426 17 C 4.470603 3.021114 2.938282 4.074460 2.352226 18 H 3.367257 2.898022 2.765459 3.972924 3.128542 19 H 4.664912 2.851884 2.438428 3.808640 3.262187 20 C 5.799537 4.477899 4.372796 5.517358 1.422784 21 O 6.898314 5.384084 5.210640 6.350330 2.274045 22 C 4.827666 4.407366 4.500890 5.500180 1.405039 23 O 5.202262 5.244243 5.393595 6.295492 2.273980 16 17 18 19 20 16 C 0.000000 17 C 1.453063 0.000000 18 H 1.115134 2.220698 0.000000 19 H 2.258821 1.092773 2.633591 0.000000 20 C 2.351091 1.465402 3.182192 2.161332 0.000000 21 O 3.557715 2.462584 4.349402 2.810787 1.222235 22 C 1.496359 2.352873 2.098329 3.312048 2.298003 23 O 2.478289 3.556196 2.750195 4.485739 3.447989 21 22 23 21 O 0.000000 22 C 3.436951 0.000000 23 O 4.507119 1.222074 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.891747 -0.908421 1.382330 2 6 0 1.635170 -1.399072 0.059631 3 6 0 1.330712 1.166056 0.278893 4 6 0 1.759859 0.483271 1.493617 5 1 0 2.753488 -1.445273 1.823876 6 1 0 2.540697 1.068307 2.016230 7 1 0 1.197935 2.262014 0.401934 8 1 0 1.425198 -2.471459 -0.071769 9 6 0 2.205272 0.821175 -0.910685 10 1 0 1.779347 1.286234 -1.837754 11 1 0 3.228125 1.258408 -0.771972 12 6 0 2.293751 -0.698604 -1.074236 13 1 0 1.830850 -0.998199 -2.051170 14 1 0 3.365988 -1.036816 -1.092064 15 8 0 -2.545052 0.271858 0.249179 16 6 0 -0.324406 0.487836 -0.530480 17 6 0 -0.663707 -0.924735 -0.500269 18 1 0 -0.045220 0.958045 -1.502324 19 1 0 -0.389539 -1.643173 -1.276692 20 6 0 -2.049093 -1.031127 -0.034662 21 8 0 -2.789859 -1.986567 0.144950 22 6 0 -1.546225 1.211058 -0.058041 23 8 0 -1.775758 2.404370 0.071511 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2844622 0.6590300 0.5297771 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.6656902558 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.621726284609E-01 A.U. after 15 cycles Convg = 0.4732D-08 -V/T = 1.0013 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 -0.000321027 0.061812272 0.035266039 2 6 0.021778150 -0.021947119 -0.037724576 3 6 0.031545105 0.001051638 -0.035122125 4 6 0.028236431 -0.039402740 0.045612065 5 1 -0.012204531 -0.009680438 -0.028689171 6 1 -0.014529585 -0.002983742 -0.029246775 7 1 0.006514918 -0.001759442 -0.007599620 8 1 0.001016215 -0.000939648 0.000161003 9 6 -0.001956402 -0.009173282 0.000494197 10 1 -0.000399095 0.000637037 0.002851239 11 1 -0.001188254 -0.000858815 -0.000575321 12 6 0.000980260 0.011932015 -0.011221310 13 1 0.000001705 -0.001185781 -0.000521852 14 1 0.000194745 0.000656460 0.000372686 15 8 0.004060156 0.000845397 -0.002404449 16 6 -0.020658982 0.025118473 0.030209003 17 6 -0.012812592 0.002426197 0.049824335 18 1 0.006236084 -0.006024560 0.000077640 19 1 -0.000700938 0.000799493 0.004367971 20 6 -0.024623939 -0.005221124 -0.000944922 21 8 0.000168773 0.009535705 -0.004125555 22 6 -0.014029486 -0.010126728 -0.002970393 23 8 0.002692289 -0.005511267 -0.008090106 ------------------------------------------------------------------- Cartesian Forces: Max 0.061812272 RMS 0.018104365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.047690259 RMS 0.008580137 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03528 -0.00405 0.00313 0.00571 0.00642 Eigenvalues --- 0.01008 0.01066 0.01441 0.01791 0.02125 Eigenvalues --- 0.02252 0.02717 0.03111 0.03198 0.03521 Eigenvalues --- 0.03659 0.03730 0.03782 0.03893 0.04042 Eigenvalues --- 0.04391 0.04493 0.04841 0.05070 0.05241 Eigenvalues --- 0.05703 0.06150 0.06756 0.07068 0.07216 Eigenvalues --- 0.07379 0.07776 0.09216 0.10396 0.12474 Eigenvalues --- 0.15044 0.16250 0.17127 0.18778 0.19581 Eigenvalues --- 0.26116 0.27198 0.29291 0.30597 0.30725 Eigenvalues --- 0.31754 0.32176 0.32219 0.32327 0.32536 Eigenvalues --- 0.32783 0.33050 0.34034 0.36554 0.37004 Eigenvalues --- 0.38227 0.40461 0.41508 0.42535 0.52112 Eigenvalues --- 0.56132 1.11598 1.12476 Eigenvectors required to have negative eigenvalues: R6 R10 D67 D73 D69 1 0.56433 0.55937 0.17344 0.14903 -0.11724 A33 A39 D5 D32 D85 1 -0.11681 -0.11540 -0.11338 0.10972 -0.10773 RFO step: Lambda0=3.991746859D-02 Lambda=-6.86708839D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.401 Iteration 1 RMS(Cart)= 0.04201874 RMS(Int)= 0.00319903 Iteration 2 RMS(Cart)= 0.00426192 RMS(Int)= 0.00082406 Iteration 3 RMS(Cart)= 0.00000448 RMS(Int)= 0.00082406 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70970 -0.00101 0.00000 -0.02652 -0.02552 2.68418 R2 2.65006 -0.03852 0.00000 -0.00068 0.00008 2.65014 R3 2.09220 -0.00291 0.00000 -0.00517 -0.00517 2.08703 R4 2.07987 0.00124 0.00000 -0.00294 -0.00294 2.07693 R5 2.80931 0.00102 0.00000 -0.01099 -0.01063 2.79867 R6 4.56020 -0.04360 0.00000 0.23284 0.23235 4.79255 R7 2.75532 0.00299 0.00000 -0.01644 -0.01675 2.73857 R8 2.09912 -0.00251 0.00000 -0.00145 -0.00145 2.09767 R9 2.86522 0.00013 0.00000 -0.00137 -0.00141 2.86382 R10 3.71007 -0.04769 0.00000 -0.05601 -0.05630 3.65377 R11 2.09163 -0.00267 0.00000 -0.00481 -0.00481 2.08682 R12 2.11881 0.00005 0.00000 0.00093 0.00093 2.11974 R13 2.11838 -0.00001 0.00000 0.00009 0.00009 2.11847 R14 2.89338 0.00118 0.00000 0.00100 0.00143 2.89481 R15 2.11989 0.00005 0.00000 0.00092 0.00092 2.12082 R16 2.12491 0.00001 0.00000 0.00246 0.00246 2.12737 R17 2.68867 -0.00769 0.00000 0.00258 0.00254 2.69121 R18 2.65514 -0.00767 0.00000 -0.00761 -0.00769 2.64745 R19 2.74589 -0.00873 0.00000 -0.02801 -0.02887 2.71702 R20 2.10730 0.00020 0.00000 0.00145 0.00145 2.10875 R21 2.82771 0.00618 0.00000 0.00981 0.00981 2.83752 R22 2.06504 0.00131 0.00000 -0.00781 -0.00781 2.05723 R23 2.76921 0.00755 0.00000 -0.00566 -0.00561 2.76359 R24 2.30969 -0.00427 0.00000 -0.00007 -0.00007 2.30962 R25 2.30938 -0.00428 0.00000 -0.00071 -0.00071 2.30867 A1 1.97790 0.00330 0.00000 0.01116 0.01214 1.99004 A2 1.91903 0.01497 0.00000 0.05394 0.05199 1.97102 A3 2.12089 -0.00386 0.00000 0.00210 -0.00126 2.11963 A4 2.06879 0.00395 0.00000 0.02252 0.01842 2.08721 A5 2.05224 -0.00314 0.00000 0.02544 0.02186 2.07410 A6 1.89360 -0.01099 0.00000 -0.07268 -0.07157 1.82203 A7 2.04042 0.00240 0.00000 0.02108 0.01860 2.05902 A8 1.55287 0.00377 0.00000 -0.02730 -0.02680 1.52608 A9 1.72384 0.00207 0.00000 -0.03178 -0.03170 1.69214 A10 1.98769 0.00483 0.00000 0.00949 0.00936 1.99706 A11 1.95773 -0.00555 0.00000 0.00387 0.00263 1.96036 A12 2.01508 -0.00718 0.00000 -0.01045 -0.01005 2.00503 A13 1.96089 0.00480 0.00000 0.00946 0.00997 1.97086 A14 1.86056 -0.00624 0.00000 -0.03493 -0.03569 1.82487 A15 1.65514 0.00978 0.00000 0.02234 0.02316 1.67830 A16 2.01119 0.00937 0.00000 0.01421 0.01379 2.02498 A17 2.08940 -0.00582 0.00000 -0.00050 -0.00328 2.08612 A18 1.93209 0.01211 0.00000 0.05083 0.04931 1.98141 A19 1.91267 0.00061 0.00000 0.00020 0.00042 1.91308 A20 1.91825 0.00224 0.00000 -0.00175 -0.00194 1.91631 A21 1.92082 -0.00384 0.00000 0.00614 0.00611 1.92693 A22 1.86205 -0.00096 0.00000 -0.00106 -0.00107 1.86097 A23 1.92340 0.00082 0.00000 -0.00232 -0.00231 1.92109 A24 1.92585 0.00127 0.00000 -0.00148 -0.00148 1.92437 A25 1.93973 0.00078 0.00000 0.01028 0.01061 1.95034 A26 1.93433 0.00112 0.00000 0.00397 0.00362 1.93795 A27 1.86795 -0.00191 0.00000 -0.01152 -0.01141 1.85655 A28 1.91162 -0.00096 0.00000 -0.00045 -0.00049 1.91113 A29 1.93408 0.00085 0.00000 -0.00207 -0.00225 1.93183 A30 1.87480 0.00011 0.00000 -0.00076 -0.00071 1.87409 A31 1.89731 -0.00272 0.00000 -0.00540 -0.00558 1.89173 A32 2.12246 -0.00528 0.00000 0.02051 0.01981 2.14228 A33 1.57335 0.00862 0.00000 -0.00124 -0.00120 1.57215 A34 1.97277 -0.00402 0.00000 -0.02254 -0.02175 1.95103 A35 2.07887 -0.00400 0.00000 -0.01080 -0.01062 2.06825 A36 1.84691 0.00102 0.00000 -0.00122 -0.00111 1.84581 A37 1.85020 0.00521 0.00000 0.01392 0.01379 1.86399 A38 1.54425 0.01094 0.00000 -0.01436 -0.01447 1.52978 A39 1.36598 -0.00084 0.00000 -0.08131 -0.07997 1.28600 A40 2.51945 -0.01362 0.00000 0.00701 0.00675 2.52621 A41 2.17216 0.00190 0.00000 0.01442 0.01059 2.18275 A42 1.87333 -0.00551 0.00000 0.00659 0.00665 1.87998 A43 1.99897 0.00627 0.00000 0.04864 0.04719 2.04616 A44 1.90334 0.00546 0.00000 -0.00015 -0.00017 1.90317 A45 2.06611 -0.01318 0.00000 -0.01938 -0.01938 2.04673 A46 2.31370 0.00774 0.00000 0.01951 0.01952 2.33322 A47 1.90331 0.00186 0.00000 0.00059 0.00051 1.90382 A48 2.08980 -0.01151 0.00000 -0.01113 -0.01109 2.07871 A49 2.28999 0.00966 0.00000 0.01048 0.01051 2.30050 D1 -2.83591 0.00505 0.00000 0.08496 0.08586 -2.75005 D2 0.83086 -0.00202 0.00000 -0.05831 -0.05858 0.77227 D3 -1.10406 0.00467 0.00000 0.01741 0.01759 -1.08647 D4 1.00981 -0.00895 0.00000 0.01085 0.01057 1.02038 D5 -1.60661 -0.01602 0.00000 -0.13242 -0.13387 -1.74048 D6 2.74166 -0.00934 0.00000 -0.05670 -0.05769 2.68397 D7 0.04747 0.00107 0.00000 0.01337 0.01292 0.06039 D8 -2.32552 -0.02454 0.00000 -0.09166 -0.09084 -2.41636 D9 2.39414 0.02583 0.00000 0.12095 0.11986 2.51400 D10 0.02114 0.00022 0.00000 0.01592 0.01611 0.03725 D11 -0.76767 0.00551 0.00000 0.06996 0.07035 -0.69732 D12 -2.89770 0.00541 0.00000 0.06068 0.06098 -2.83672 D13 1.34629 0.00579 0.00000 0.06616 0.06652 1.41281 D14 2.89055 -0.00195 0.00000 -0.07138 -0.07168 2.81886 D15 0.76052 -0.00205 0.00000 -0.08066 -0.08105 0.67947 D16 -1.27868 -0.00167 0.00000 -0.07517 -0.07551 -1.35419 D17 1.26177 -0.00775 0.00000 -0.02779 -0.02748 1.23429 D18 -0.86826 -0.00784 0.00000 -0.03707 -0.03684 -0.90510 D19 -2.90745 -0.00747 0.00000 -0.03159 -0.03130 -2.93876 D20 1.19626 -0.00531 0.00000 0.00288 0.00325 1.19950 D21 -2.89302 -0.00618 0.00000 0.03659 0.03758 -2.85545 D22 -0.86883 -0.00239 0.00000 0.00810 0.00881 -0.86002 D23 -2.99511 -0.00155 0.00000 0.00424 0.00443 -2.99068 D24 -0.80121 -0.00243 0.00000 0.03795 0.03876 -0.76245 D25 1.22298 0.00136 0.00000 0.00946 0.01000 1.23298 D26 -0.95171 0.00162 0.00000 0.01926 0.01834 -0.93337 D27 1.24220 0.00074 0.00000 0.05297 0.05267 1.29487 D28 -3.01680 0.00453 0.00000 0.02448 0.02391 -2.99289 D29 3.10484 -0.00824 0.00000 -0.00005 -0.00009 3.10474 D30 -0.73829 0.00747 0.00000 0.07525 0.07597 -0.66232 D31 -0.92658 -0.00223 0.00000 0.02512 0.02498 -0.90160 D32 1.51347 0.01348 0.00000 0.10042 0.10104 1.61452 D33 0.94338 0.00240 0.00000 0.04941 0.04969 0.99307 D34 -2.89975 0.01811 0.00000 0.12471 0.12575 -2.77399 D35 3.04467 -0.00361 0.00000 -0.01340 -0.01301 3.03165 D36 -1.19757 -0.00311 0.00000 -0.01559 -0.01520 -1.21277 D37 0.92689 -0.00257 0.00000 -0.01458 -0.01434 0.91255 D38 -0.97283 0.00244 0.00000 0.01144 0.01142 -0.96140 D39 1.06812 0.00293 0.00000 0.00925 0.00924 1.07736 D40 -3.09061 0.00348 0.00000 0.01026 0.01010 -3.08051 D41 0.95000 0.00127 0.00000 -0.01449 -0.01475 0.93525 D42 2.99095 0.00177 0.00000 -0.01668 -0.01694 2.97401 D43 -1.16778 0.00231 0.00000 -0.01567 -0.01607 -1.18385 D44 -0.61269 -0.00012 0.00000 -0.00129 -0.00055 -0.61324 D45 -2.79341 0.00069 0.00000 0.00428 0.00505 -2.78836 D46 1.61349 -0.00831 0.00000 -0.00734 -0.00653 1.60696 D47 -2.83943 0.00395 0.00000 0.02280 0.02270 -2.81673 D48 1.26304 0.00476 0.00000 0.02837 0.02830 1.29134 D49 -0.61325 -0.00424 0.00000 0.01676 0.01672 -0.59653 D50 1.43572 -0.00333 0.00000 0.01258 0.01239 1.44811 D51 -0.74500 -0.00252 0.00000 0.01815 0.01799 -0.72701 D52 -2.62129 -0.01152 0.00000 0.00654 0.00641 -2.61487 D53 -0.11449 -0.00356 0.00000 -0.03482 -0.03437 -0.14886 D54 2.02868 -0.00228 0.00000 -0.02321 -0.02290 2.00578 D55 -2.18917 -0.00223 0.00000 -0.02569 -0.02545 -2.21462 D56 -2.22585 -0.00236 0.00000 -0.03755 -0.03736 -2.26321 D57 -0.08268 -0.00107 0.00000 -0.02594 -0.02589 -0.10857 D58 1.98265 -0.00102 0.00000 -0.02842 -0.02844 1.95422 D59 2.00543 -0.00246 0.00000 -0.03393 -0.03375 1.97169 D60 -2.13458 -0.00117 0.00000 -0.02232 -0.02228 -2.15686 D61 -0.06925 -0.00112 0.00000 -0.02480 -0.02482 -0.09407 D62 0.03321 -0.00306 0.00000 -0.01188 -0.01207 0.02114 D63 -3.11640 -0.00040 0.00000 -0.01386 -0.01415 -3.13055 D64 -0.02791 0.00234 0.00000 0.01491 0.01503 -0.01288 D65 3.10146 0.00334 0.00000 0.01088 0.01104 3.11251 D66 -0.28524 0.00112 0.00000 -0.01446 -0.01366 -0.29890 D67 -1.58787 -0.00529 0.00000 0.09915 0.09970 -1.48817 D68 2.28897 -0.01089 0.00000 -0.01133 -0.01086 2.27811 D69 1.63897 0.00569 0.00000 -0.00871 -0.00842 1.63055 D70 0.33634 -0.00072 0.00000 0.10490 0.10493 0.44128 D71 -2.07000 -0.00632 0.00000 -0.00558 -0.00563 -2.07563 D72 -2.56606 0.01078 0.00000 0.00170 0.00197 -2.56409 D73 2.41449 0.00437 0.00000 0.11530 0.11533 2.52982 D74 0.00814 -0.00124 0.00000 0.00482 0.00477 0.01291 D75 -2.35177 0.00903 0.00000 -0.02028 -0.02021 -2.37198 D76 0.80393 0.00809 0.00000 -0.01541 -0.01531 0.78861 D77 0.01192 -0.00066 0.00000 -0.01208 -0.01219 -0.00027 D78 -3.11557 -0.00161 0.00000 -0.00721 -0.00729 -3.12286 D79 2.23543 -0.00183 0.00000 -0.01761 -0.01751 2.21792 D80 -0.89206 -0.00277 0.00000 -0.01274 -0.01261 -0.90467 D81 1.94338 0.00227 0.00000 -0.00674 -0.00701 1.93636 D82 -1.18863 -0.00077 0.00000 -0.00411 -0.00418 -1.19282 D83 -0.02536 0.00261 0.00000 0.00394 0.00408 -0.02128 D84 3.12582 -0.00043 0.00000 0.00657 0.00691 3.13273 D85 -2.51344 -0.00094 0.00000 -0.08019 -0.08089 -2.59433 D86 0.63774 -0.00398 0.00000 -0.07756 -0.07806 0.55968 Item Value Threshold Converged? Maximum Force 0.047690 0.000450 NO RMS Force 0.008580 0.000300 NO Maximum Displacement 0.257477 0.001800 NO RMS Displacement 0.043164 0.001200 NO Predicted change in Energy=-1.217827D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.310243 2.171156 0.444699 2 6 0 1.673745 1.983715 0.795811 3 6 0 1.021151 4.481626 0.364158 4 6 0 -0.050881 3.512749 0.253840 5 1 0 -0.365962 1.458684 0.949528 6 1 0 -1.016693 3.877429 0.645875 7 1 0 0.713241 5.530677 0.172132 8 1 0 2.153050 1.012064 0.611143 9 6 0 1.809786 4.323653 1.648580 10 1 0 2.693195 5.014789 1.635392 11 1 0 1.177157 4.628368 2.522464 12 6 0 2.278464 2.874512 1.812738 13 1 0 3.399150 2.835764 1.766965 14 1 0 1.968647 2.467547 2.815596 15 8 0 2.690593 4.091527 -3.188103 16 6 0 2.511222 4.185809 -0.831904 17 6 0 2.965927 2.871744 -1.197556 18 1 0 3.162964 4.811785 -0.177213 19 1 0 3.667124 2.269951 -0.621967 20 6 0 3.089189 2.832849 -2.654264 21 8 0 3.437400 1.972346 -3.449285 22 6 0 2.346444 4.934247 -2.123160 23 8 0 2.002259 6.082071 -2.361025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420406 0.000000 3 C 2.418709 2.617587 0.000000 4 C 1.402395 2.367702 1.449188 0.000000 5 H 1.104410 2.111798 3.377118 2.191448 0.000000 6 H 2.170852 3.293492 2.144115 1.104299 2.523090 7 H 3.394567 3.727262 1.110040 2.159303 4.283708 8 H 2.183377 1.099063 3.657876 3.352373 2.580581 9 C 2.886383 2.494200 1.515467 2.462711 3.664779 10 H 3.896468 3.306294 2.167032 3.419760 4.740753 11 H 3.332648 3.197205 2.168907 2.810576 3.860343 12 C 2.498026 1.480994 2.502406 2.874606 3.121328 13 H 3.425119 2.155493 3.214282 3.827606 4.091530 14 H 2.908489 2.097759 3.311165 3.425425 3.154428 15 O 4.748805 4.620436 3.944334 4.438203 5.778788 16 C 3.245436 2.863571 1.933489 2.862904 4.346136 17 C 3.200076 2.536107 2.968640 3.408603 4.208111 18 H 3.936714 3.341037 2.233707 3.493150 4.996614 19 H 3.523661 2.462841 3.586798 4.016858 4.403809 20 C 4.214730 3.824595 4.013243 4.333518 5.178196 21 O 4.998174 4.596895 5.164987 5.315457 5.837720 22 C 4.286571 4.204587 2.854473 3.663052 5.373835 23 O 5.101986 5.183634 3.309172 4.201704 6.159865 6 7 8 9 10 6 H 0.000000 7 H 2.439330 0.000000 8 H 4.273031 4.762734 0.000000 9 C 3.032082 2.199821 3.487223 0.000000 10 H 4.004497 2.515450 4.166851 1.121719 0.000000 11 H 2.983031 2.559969 4.205136 1.121046 1.798496 12 C 3.636684 3.492381 2.219970 1.531868 2.187291 13 H 4.673497 4.125549 2.492904 2.180345 2.294305 14 H 3.950660 4.236356 2.648027 2.198248 2.899361 15 O 5.337528 4.155990 4.919992 4.921708 4.911061 16 C 3.837332 2.459571 3.504758 2.581436 2.609189 17 C 4.502322 3.744404 2.718560 3.397822 3.562670 18 H 4.361195 2.576817 4.009901 2.324409 1.883462 19 H 5.111707 4.470833 2.322769 3.580891 3.684880 20 C 5.370320 4.572955 3.854153 4.730099 4.828957 21 O 6.343392 5.761720 4.365635 5.845169 5.971954 22 C 4.482757 2.879487 4.785116 3.858348 3.775373 23 O 4.797496 2.895253 5.878902 4.382466 4.193785 11 12 13 14 15 11 H 0.000000 12 C 2.189201 0.000000 13 H 2.953212 1.122289 0.000000 14 H 2.319813 1.125758 1.811504 0.000000 15 O 5.932054 5.163273 5.160591 6.261224 0.000000 16 C 3.636945 2.961048 3.060254 4.068300 2.364898 17 C 4.485975 3.087796 2.996225 4.154916 2.350736 18 H 3.356386 2.914665 2.782134 3.984815 3.131672 19 H 4.652903 2.867343 2.469605 3.839362 3.294968 20 C 5.803298 4.540167 4.432082 5.595393 1.424126 21 O 6.915558 5.463142 5.287364 6.453774 2.262049 22 C 4.800273 4.442795 4.543666 5.533412 1.400971 23 O 5.161638 5.271150 5.434162 6.313741 2.262770 16 17 18 19 20 16 C 0.000000 17 C 1.437785 0.000000 18 H 1.115900 2.200837 0.000000 19 H 2.247375 1.088639 2.629240 0.000000 20 C 2.342124 1.462431 3.171343 2.186572 0.000000 21 O 3.550762 2.470119 4.340989 2.852205 1.222200 22 C 1.501551 2.344019 2.113862 3.331104 2.291204 23 O 2.488587 3.548030 2.780269 4.508698 3.438728 21 22 23 21 O 0.000000 22 C 3.423689 0.000000 23 O 4.487068 1.221697 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.905686 -0.887846 1.386240 2 6 0 1.751865 -1.405529 0.072507 3 6 0 1.284350 1.162822 0.264254 4 6 0 1.696266 0.495452 1.482895 5 1 0 2.707584 -1.390344 1.955606 6 1 0 2.367184 1.104660 2.113933 7 1 0 1.090529 2.249748 0.379212 8 1 0 1.525906 -2.471957 -0.067547 9 6 0 2.198363 0.846406 -0.902409 10 1 0 1.776242 1.289676 -1.842397 11 1 0 3.198551 1.326748 -0.742284 12 6 0 2.356987 -0.668959 -1.060912 13 1 0 1.908053 -0.992533 -2.037278 14 1 0 3.445633 -0.954982 -1.080207 15 8 0 -2.555092 0.259865 0.230659 16 6 0 -0.328810 0.463965 -0.540542 17 6 0 -0.670187 -0.932414 -0.512015 18 1 0 -0.042102 0.922213 -1.516780 19 1 0 -0.322566 -1.675937 -1.227185 20 6 0 -2.053517 -1.042991 -0.050629 21 8 0 -2.807756 -1.986102 0.137623 22 6 0 -1.551312 1.192470 -0.061563 23 8 0 -1.786297 2.382793 0.081464 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2921922 0.6525988 0.5269092 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.4162733862 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.498699434567E-01 A.U. after 16 cycles Convg = 0.3497D-08 -V/T = 1.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000769059 0.051718109 0.032226466 2 6 0.014239731 -0.018891232 -0.029412888 3 6 0.025241053 -0.000772094 -0.030072548 4 6 0.020282917 -0.030724619 0.043108398 5 1 -0.007457533 -0.009549172 -0.027828428 6 1 -0.010230046 -0.001780339 -0.028460704 7 1 0.004857511 -0.001077563 -0.005289519 8 1 0.000535329 -0.001910187 0.002111872 9 6 -0.000342993 -0.009114313 -0.000208178 10 1 -0.000320570 0.000487917 0.002726491 11 1 -0.001364951 -0.000958072 -0.000738931 12 6 0.001940218 0.011506528 -0.010680322 13 1 -0.000086180 -0.001120438 -0.000425970 14 1 0.000512979 0.000976032 0.000464725 15 8 0.002887674 0.000366511 -0.001913028 16 6 -0.016441079 0.026807822 0.026172320 17 6 -0.006868712 0.001063820 0.037115856 18 1 0.005536006 -0.004614828 -0.000212029 19 1 -0.001240520 -0.001374749 0.003255131 20 6 -0.021321935 -0.005598388 -0.000996355 21 8 0.000755880 0.006901450 -0.002774434 22 6 -0.012085821 -0.008874192 -0.002437775 23 8 0.001740102 -0.003468003 -0.005730150 ------------------------------------------------------------------- Cartesian Forces: Max 0.051718109 RMS 0.015294978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039336740 RMS 0.007041234 Search for a saddle point. Step number 6 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03854 -0.00177 0.00316 0.00589 0.00642 Eigenvalues --- 0.01007 0.01081 0.01422 0.01709 0.02140 Eigenvalues --- 0.02240 0.02707 0.03116 0.03172 0.03488 Eigenvalues --- 0.03652 0.03715 0.03764 0.03861 0.04014 Eigenvalues --- 0.04371 0.04453 0.04764 0.04999 0.05148 Eigenvalues --- 0.05667 0.06082 0.06738 0.07051 0.07208 Eigenvalues --- 0.07376 0.07692 0.09211 0.10347 0.12468 Eigenvalues --- 0.14827 0.16251 0.17046 0.18655 0.19513 Eigenvalues --- 0.25918 0.27178 0.29251 0.30569 0.30706 Eigenvalues --- 0.31749 0.32170 0.32217 0.32326 0.32522 Eigenvalues --- 0.32780 0.33044 0.34024 0.36525 0.36981 Eigenvalues --- 0.38190 0.40410 0.41443 0.42530 0.52029 Eigenvalues --- 0.56116 1.11598 1.12475 Eigenvectors required to have negative eigenvalues: R6 R10 D67 D73 D5 1 0.57078 0.54935 0.17508 0.15003 -0.12833 D32 D69 A39 A33 D85 1 0.11987 -0.11348 -0.11261 -0.11254 -0.10828 RFO step: Lambda0=2.568192249D-02 Lambda=-5.93316754D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.415 Iteration 1 RMS(Cart)= 0.04424816 RMS(Int)= 0.00308936 Iteration 2 RMS(Cart)= 0.00411698 RMS(Int)= 0.00078343 Iteration 3 RMS(Cart)= 0.00000425 RMS(Int)= 0.00078342 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68418 -0.00149 0.00000 -0.02610 -0.02501 2.65917 R2 2.65014 -0.02984 0.00000 -0.00824 -0.00736 2.64278 R3 2.08703 -0.00199 0.00000 -0.00318 -0.00318 2.08386 R4 2.07693 0.00157 0.00000 -0.00071 -0.00071 2.07622 R5 2.79867 0.00197 0.00000 -0.00630 -0.00596 2.79272 R6 4.79255 -0.03363 0.00000 0.23217 0.23170 5.02425 R7 2.73857 0.00181 0.00000 -0.01515 -0.01544 2.72313 R8 2.09767 -0.00145 0.00000 0.00129 0.00129 2.09896 R9 2.86382 0.00024 0.00000 0.00143 0.00146 2.86527 R10 3.65377 -0.03934 0.00000 -0.09476 -0.09518 3.55859 R11 2.08682 -0.00174 0.00000 -0.00285 -0.00285 2.08397 R12 2.11974 0.00002 0.00000 0.00064 0.00064 2.12038 R13 2.11847 -0.00007 0.00000 0.00005 0.00005 2.11852 R14 2.89481 0.00045 0.00000 -0.00022 0.00026 2.89507 R15 2.12082 -0.00003 0.00000 0.00036 0.00036 2.12118 R16 2.12737 -0.00008 0.00000 0.00208 0.00208 2.12945 R17 2.69121 -0.00497 0.00000 0.00396 0.00389 2.69510 R18 2.64745 -0.00463 0.00000 -0.00602 -0.00607 2.64138 R19 2.71702 -0.00400 0.00000 -0.01786 -0.01890 2.69812 R20 2.10875 0.00052 0.00000 0.00445 0.00445 2.11320 R21 2.83752 0.00421 0.00000 0.01001 0.01005 2.84757 R22 2.05723 0.00168 0.00000 -0.00515 -0.00515 2.05208 R23 2.76359 0.00543 0.00000 -0.00665 -0.00664 2.75695 R24 2.30962 -0.00284 0.00000 0.00011 0.00011 2.30974 R25 2.30867 -0.00263 0.00000 -0.00025 -0.00025 2.30843 A1 1.99004 0.00318 0.00000 0.01445 0.01547 2.00552 A2 1.97102 0.01151 0.00000 0.04671 0.04468 2.01570 A3 2.11963 -0.00381 0.00000 -0.00227 -0.00577 2.11386 A4 2.08721 0.00293 0.00000 0.01349 0.01045 2.09766 A5 2.07410 -0.00289 0.00000 0.02002 0.01634 2.09044 A6 1.82203 -0.00984 0.00000 -0.07825 -0.07714 1.74490 A7 2.05902 0.00197 0.00000 0.01204 0.01033 2.06935 A8 1.52608 0.00369 0.00000 -0.00889 -0.00888 1.51719 A9 1.69214 0.00160 0.00000 -0.03252 -0.03251 1.65963 A10 1.99706 0.00350 0.00000 0.00479 0.00484 2.00190 A11 1.96036 -0.00444 0.00000 -0.00022 -0.00148 1.95888 A12 2.00503 -0.00570 0.00000 -0.00782 -0.00737 1.99766 A13 1.97086 0.00441 0.00000 0.00600 0.00662 1.97748 A14 1.82487 -0.00566 0.00000 -0.03174 -0.03257 1.79231 A15 1.67830 0.00820 0.00000 0.03017 0.03093 1.70923 A16 2.02498 0.00761 0.00000 0.01504 0.01473 2.03972 A17 2.08612 -0.00500 0.00000 -0.00046 -0.00308 2.08304 A18 1.98141 0.00883 0.00000 0.04110 0.03942 2.02082 A19 1.91308 0.00047 0.00000 0.00012 0.00027 1.91336 A20 1.91631 0.00155 0.00000 -0.00343 -0.00365 1.91266 A21 1.92693 -0.00257 0.00000 0.00724 0.00735 1.93427 A22 1.86097 -0.00063 0.00000 0.00039 0.00040 1.86138 A23 1.92109 0.00065 0.00000 -0.00136 -0.00137 1.91972 A24 1.92437 0.00062 0.00000 -0.00324 -0.00331 1.92106 A25 1.95034 0.00071 0.00000 0.00917 0.00951 1.95985 A26 1.93795 0.00092 0.00000 0.00381 0.00345 1.94141 A27 1.85655 -0.00137 0.00000 -0.01008 -0.00997 1.84657 A28 1.91113 -0.00050 0.00000 0.00191 0.00190 1.91303 A29 1.93183 0.00020 0.00000 -0.00457 -0.00480 1.92703 A30 1.87409 0.00002 0.00000 -0.00100 -0.00094 1.87315 A31 1.89173 -0.00139 0.00000 -0.00282 -0.00304 1.88869 A32 2.14228 -0.00508 0.00000 0.01696 0.01623 2.15850 A33 1.57215 0.00772 0.00000 0.00963 0.00966 1.58181 A34 1.95103 -0.00324 0.00000 -0.01238 -0.01153 1.93950 A35 2.06825 -0.00323 0.00000 -0.01811 -0.01794 2.05031 A36 1.84581 0.00076 0.00000 -0.00394 -0.00390 1.84191 A37 1.86399 0.00457 0.00000 0.00787 0.00768 1.87167 A38 1.52978 0.00884 0.00000 -0.01271 -0.01294 1.51684 A39 1.28600 -0.00066 0.00000 -0.07401 -0.07296 1.21304 A40 2.52621 -0.01180 0.00000 0.00564 0.00534 2.53155 A41 2.18275 0.00216 0.00000 0.00639 0.00288 2.18563 A42 1.87998 -0.00406 0.00000 0.00807 0.00827 1.88825 A43 2.04616 0.00436 0.00000 0.04074 0.03954 2.08570 A44 1.90317 0.00369 0.00000 -0.00188 -0.00197 1.90120 A45 2.04673 -0.00919 0.00000 -0.01484 -0.01480 2.03194 A46 2.33322 0.00552 0.00000 0.01670 0.01675 2.34997 A47 1.90382 0.00106 0.00000 0.00083 0.00077 1.90459 A48 2.07871 -0.00786 0.00000 -0.00690 -0.00688 2.07184 A49 2.30050 0.00682 0.00000 0.00601 0.00604 2.30654 D1 -2.75005 0.00380 0.00000 0.07177 0.07227 -2.67778 D2 0.77227 -0.00242 0.00000 -0.06305 -0.06323 0.70904 D3 -1.08647 0.00327 0.00000 0.01888 0.01886 -1.06760 D4 1.02038 -0.00929 0.00000 -0.00613 -0.00671 1.01367 D5 -1.74048 -0.01551 0.00000 -0.14095 -0.14222 -1.88269 D6 2.68397 -0.00982 0.00000 -0.05902 -0.06012 2.62385 D7 0.06039 0.00077 0.00000 0.01757 0.01718 0.07758 D8 -2.41636 -0.02016 0.00000 -0.08303 -0.08211 -2.49847 D9 2.51400 0.02147 0.00000 0.12299 0.12165 2.63565 D10 0.03725 0.00054 0.00000 0.02239 0.02236 0.05960 D11 -0.69732 0.00531 0.00000 0.07273 0.07298 -0.62435 D12 -2.83672 0.00479 0.00000 0.06100 0.06111 -2.77560 D13 1.41281 0.00508 0.00000 0.06602 0.06618 1.47900 D14 2.81886 -0.00105 0.00000 -0.06019 -0.06034 2.75852 D15 0.67947 -0.00157 0.00000 -0.07192 -0.07220 0.60727 D16 -1.35419 -0.00127 0.00000 -0.06691 -0.06713 -1.42132 D17 1.23429 -0.00637 0.00000 -0.03430 -0.03381 1.20048 D18 -0.90510 -0.00689 0.00000 -0.04603 -0.04567 -0.95077 D19 -2.93876 -0.00659 0.00000 -0.04101 -0.04060 -2.97936 D20 1.19950 -0.00358 0.00000 -0.00082 -0.00011 1.19939 D21 -2.85545 -0.00461 0.00000 0.03174 0.03292 -2.82253 D22 -0.86002 -0.00162 0.00000 0.00019 0.00116 -0.85886 D23 -2.99068 -0.00049 0.00000 0.00325 0.00341 -2.98727 D24 -0.76245 -0.00152 0.00000 0.03580 0.03644 -0.72601 D25 1.23298 0.00147 0.00000 0.00426 0.00468 1.23766 D26 -0.93337 0.00193 0.00000 0.01391 0.01294 -0.92043 D27 1.29487 0.00090 0.00000 0.04646 0.04597 1.34084 D28 -2.99289 0.00389 0.00000 0.01492 0.01421 -2.97868 D29 3.10474 -0.00647 0.00000 0.01021 0.01034 3.11508 D30 -0.66232 0.00799 0.00000 0.08978 0.09043 -0.57189 D31 -0.90160 -0.00109 0.00000 0.02306 0.02301 -0.87859 D32 1.61452 0.01337 0.00000 0.10263 0.10310 1.71762 D33 0.99307 0.00303 0.00000 0.05601 0.05640 1.04947 D34 -2.77399 0.01749 0.00000 0.13558 0.13649 -2.63750 D35 3.03165 -0.00292 0.00000 -0.01304 -0.01263 3.01902 D36 -1.21277 -0.00251 0.00000 -0.01449 -0.01410 -1.22686 D37 0.91255 -0.00239 0.00000 -0.01609 -0.01586 0.89669 D38 -0.96140 0.00200 0.00000 -0.00094 -0.00097 -0.96238 D39 1.07736 0.00241 0.00000 -0.00239 -0.00244 1.07492 D40 -3.08051 0.00254 0.00000 -0.00399 -0.00421 -3.08471 D41 0.93525 0.00078 0.00000 -0.02025 -0.02053 0.91472 D42 2.97401 0.00119 0.00000 -0.02170 -0.02200 2.95202 D43 -1.18385 0.00132 0.00000 -0.02329 -0.02376 -1.20762 D44 -0.61324 -0.00013 0.00000 -0.00763 -0.00693 -0.62017 D45 -2.78836 0.00020 0.00000 0.00028 0.00091 -2.78745 D46 1.60696 -0.00758 0.00000 -0.01068 -0.00984 1.59712 D47 -2.81673 0.00347 0.00000 0.01568 0.01561 -2.80112 D48 1.29134 0.00380 0.00000 0.02359 0.02345 1.31479 D49 -0.59653 -0.00398 0.00000 0.01263 0.01269 -0.58383 D50 1.44811 -0.00261 0.00000 0.00682 0.00670 1.45482 D51 -0.72701 -0.00229 0.00000 0.01473 0.01455 -0.71246 D52 -2.61487 -0.01007 0.00000 0.00377 0.00379 -2.61108 D53 -0.14886 -0.00305 0.00000 -0.03368 -0.03327 -0.18213 D54 2.00578 -0.00174 0.00000 -0.02114 -0.02082 1.98496 D55 -2.21462 -0.00191 0.00000 -0.02394 -0.02369 -2.23831 D56 -2.26321 -0.00238 0.00000 -0.03766 -0.03752 -2.30073 D57 -0.10857 -0.00108 0.00000 -0.02512 -0.02507 -0.13364 D58 1.95422 -0.00125 0.00000 -0.02792 -0.02794 1.92628 D59 1.97169 -0.00238 0.00000 -0.03536 -0.03521 1.93648 D60 -2.15686 -0.00108 0.00000 -0.02282 -0.02275 -2.17961 D61 -0.09407 -0.00125 0.00000 -0.02562 -0.02563 -0.11970 D62 0.02114 -0.00262 0.00000 -0.01428 -0.01445 0.00669 D63 -3.13055 -0.00053 0.00000 -0.01550 -0.01583 3.13680 D64 -0.01288 0.00203 0.00000 0.01555 0.01572 0.00285 D65 3.11251 0.00307 0.00000 0.01212 0.01227 3.12478 D66 -0.29890 0.00081 0.00000 -0.00829 -0.00732 -0.30622 D67 -1.48817 -0.00448 0.00000 0.09718 0.09755 -1.39062 D68 2.27811 -0.00960 0.00000 -0.00521 -0.00464 2.27347 D69 1.63055 0.00491 0.00000 0.00342 0.00376 1.63430 D70 0.44128 -0.00038 0.00000 0.10889 0.10862 0.54990 D71 -2.07563 -0.00550 0.00000 0.00650 0.00644 -2.06920 D72 -2.56409 0.00941 0.00000 -0.00091 -0.00049 -2.56459 D73 2.52982 0.00412 0.00000 0.10457 0.10437 2.63419 D74 0.01291 -0.00100 0.00000 0.00218 0.00219 0.01510 D75 -2.37198 0.00820 0.00000 -0.02032 -0.02021 -2.39219 D76 0.78861 0.00719 0.00000 -0.01613 -0.01595 0.77266 D77 -0.00027 -0.00066 0.00000 -0.01092 -0.01107 -0.01134 D78 -3.12286 -0.00167 0.00000 -0.00673 -0.00681 -3.12967 D79 2.21792 -0.00141 0.00000 -0.03033 -0.03036 2.18756 D80 -0.90467 -0.00243 0.00000 -0.02613 -0.02610 -0.93077 D81 1.93636 0.00195 0.00000 0.00078 0.00044 1.93680 D82 -1.19282 -0.00049 0.00000 0.00256 0.00248 -1.19033 D83 -0.02128 0.00222 0.00000 0.00714 0.00723 -0.01405 D84 3.13273 -0.00023 0.00000 0.00893 0.00927 -3.14119 D85 -2.59433 -0.00186 0.00000 -0.07306 -0.07385 -2.66817 D86 0.55968 -0.00431 0.00000 -0.07128 -0.07181 0.48787 Item Value Threshold Converged? Maximum Force 0.039337 0.000450 NO RMS Force 0.007041 0.000300 NO Maximum Displacement 0.270202 0.001800 NO RMS Displacement 0.045388 0.001200 NO Predicted change in Energy=-1.381269D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.333898 2.163108 0.473400 2 6 0 1.659483 1.945901 0.892655 3 6 0 1.067035 4.465644 0.352327 4 6 0 0.002672 3.501090 0.236989 5 1 0 -0.411291 1.452849 0.868666 6 1 0 -1.004262 3.863758 0.502891 7 1 0 0.770257 5.512950 0.131472 8 1 0 2.151464 0.984022 0.693006 9 6 0 1.834037 4.321019 1.652239 10 1 0 2.725951 5.001742 1.641328 11 1 0 1.188969 4.650493 2.507891 12 6 0 2.283959 2.871498 1.860804 13 1 0 3.403985 2.814234 1.813684 14 1 0 1.971866 2.505918 2.879999 15 8 0 2.658882 4.123671 -3.192143 16 6 0 2.505147 4.184942 -0.830550 17 6 0 2.970886 2.891993 -1.217774 18 1 0 3.175309 4.801748 -0.181760 19 1 0 3.617981 2.255014 -0.622182 20 6 0 3.075180 2.862389 -2.672657 21 8 0 3.414411 2.021718 -3.492483 22 6 0 2.306448 4.944232 -2.116880 23 8 0 1.935147 6.085128 -2.346481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407171 0.000000 3 C 2.419466 2.644249 0.000000 4 C 1.398498 2.365066 1.441019 0.000000 5 H 1.102729 2.128798 3.395436 2.183042 0.000000 6 H 2.164198 3.305394 2.162222 1.102791 2.509560 7 H 3.395403 3.754193 1.110723 2.155900 4.292311 8 H 2.177617 1.098688 3.662477 3.340792 2.611200 9 C 2.880392 2.499725 1.516238 2.455425 3.725840 10 H 3.891505 3.322053 2.168162 3.411799 4.799368 11 H 3.325265 3.185152 2.166909 2.808100 3.933551 12 C 2.495886 1.477841 2.509524 2.870093 3.203323 13 H 3.412588 2.155362 3.213107 3.811387 4.159658 14 H 2.931242 2.088239 3.323908 3.442905 3.291482 15 O 4.762936 4.735721 3.900538 4.382010 5.748862 16 C 3.240743 2.949218 1.883125 2.805294 4.342496 17 C 3.216372 2.658718 2.926815 3.361195 4.226522 18 H 3.932590 3.407046 2.200690 3.454372 5.018189 19 H 3.463227 2.495194 3.513385 3.919355 4.370483 20 C 4.230992 3.944059 3.969081 4.279520 5.165583 21 O 5.023721 4.723871 5.124989 5.266637 5.829170 22 C 4.281956 4.297191 2.803958 3.595935 5.337541 23 O 5.089004 5.263192 3.264953 4.133525 6.107450 6 7 8 9 10 6 H 0.000000 7 H 2.450858 0.000000 8 H 4.276404 4.768044 0.000000 9 C 3.096131 2.205688 3.486609 0.000000 10 H 4.062700 2.523041 4.167904 1.122058 0.000000 11 H 3.073962 2.562522 4.202763 1.121074 1.799061 12 C 3.693360 3.501308 2.223483 1.532006 2.186657 13 H 4.717237 4.129095 2.484835 2.182018 2.296656 14 H 4.043725 4.247412 2.670462 2.195674 2.886536 15 O 5.209554 4.067361 5.020881 4.918064 4.913039 16 C 3.767914 2.387244 3.562612 2.575489 2.612680 17 C 4.439236 3.678675 2.821859 3.401693 3.561671 18 H 4.337901 2.527488 4.048272 2.322426 1.888272 19 H 5.021850 4.392229 2.344314 3.553002 3.669293 20 C 5.265804 4.494584 3.963483 4.729986 4.827967 21 O 6.235447 5.684479 4.493346 5.852566 5.975830 22 C 4.357915 2.781800 4.858265 3.849392 3.781986 23 O 4.657631 2.797250 5.941932 4.371734 4.207341 11 12 13 14 15 11 H 0.000000 12 C 2.186904 0.000000 13 H 2.959741 1.122478 0.000000 14 H 2.313135 1.126858 1.811919 0.000000 15 O 5.910041 5.219270 5.227629 6.321395 0.000000 16 C 3.618598 3.002906 3.111065 4.107516 2.367385 17 C 4.488668 3.154352 3.063227 4.235427 2.347873 18 H 3.347036 2.948294 2.825650 4.011668 3.128721 19 H 4.629879 2.885288 2.508379 3.877876 3.319104 20 C 5.795964 4.601998 4.498632 5.672422 1.426184 21 O 6.918638 5.536943 5.365035 6.551635 2.253715 22 C 4.766923 4.485388 4.603348 5.570110 1.397756 23 O 5.116629 5.305689 5.492104 6.334681 2.255272 16 17 18 19 20 16 C 0.000000 17 C 1.427786 0.000000 18 H 1.118256 2.182265 0.000000 19 H 2.237507 1.085912 2.622171 0.000000 20 C 2.338257 1.458917 3.158435 2.206352 0.000000 21 O 3.548547 2.475559 4.329738 2.886953 1.222260 22 C 1.506867 2.336997 2.126008 3.344568 2.287774 23 O 2.496729 3.541588 2.805545 4.524921 3.433965 21 22 23 21 O 0.000000 22 C 3.414814 0.000000 23 O 4.473572 1.221567 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.915462 -0.862652 1.389161 2 6 0 1.874841 -1.403108 0.090552 3 6 0 1.226293 1.155620 0.246602 4 6 0 1.623690 0.502782 1.468246 5 1 0 2.640035 -1.331238 2.075771 6 1 0 2.168790 1.130917 2.192443 7 1 0 0.977716 2.232674 0.355549 8 1 0 1.653766 -2.469089 -0.057522 9 6 0 2.185982 0.873851 -0.892950 10 1 0 1.771090 1.293047 -1.847493 11 1 0 3.157120 1.401704 -0.705681 12 6 0 2.426380 -0.631724 -1.042932 13 1 0 2.002157 -0.985426 -2.020116 14 1 0 3.531040 -0.853866 -1.056653 15 8 0 -2.565090 0.240112 0.208431 16 6 0 -0.330252 0.449687 -0.543958 17 6 0 -0.669797 -0.936977 -0.522894 18 1 0 -0.047471 0.896684 -1.529211 19 1 0 -0.252708 -1.694044 -1.180230 20 6 0 -2.051057 -1.060781 -0.069867 21 8 0 -2.811259 -1.998449 0.121942 22 6 0 -1.560603 1.173788 -0.061712 23 8 0 -1.804548 2.360302 0.096084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3010011 0.6476345 0.5245288 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.3744223156 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.362041094171E-01 A.U. after 16 cycles Convg = 0.3994D-08 -V/T = 1.0008 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 -0.002597575 0.037715995 0.029615047 2 6 0.011482570 -0.015732165 -0.023496363 3 6 0.023054584 -0.001356888 -0.027463333 4 6 0.010351438 -0.018993006 0.038594371 5 1 -0.003239287 -0.009361726 -0.026001319 6 1 -0.006451795 -0.001061009 -0.026878168 7 1 0.003078100 -0.000351470 -0.002865620 8 1 -0.000225147 -0.002849766 0.004352570 9 6 0.000685577 -0.008700074 -0.000258730 10 1 -0.000250088 0.000276428 0.002537024 11 1 -0.001409121 -0.000833532 -0.000796037 12 6 0.002077492 0.010250603 -0.009670384 13 1 -0.000187690 -0.000969691 -0.000528888 14 1 0.000930902 0.001149638 0.000593011 15 8 0.001796230 0.000135692 -0.001373428 16 6 -0.014115329 0.028567154 0.023984875 17 6 -0.002194741 -0.001203852 0.027109206 18 1 0.005130681 -0.003411301 -0.000714172 19 1 -0.001582288 -0.002896360 0.002101900 20 6 -0.018581627 -0.005150775 -0.000783622 21 8 0.001192300 0.005025636 -0.001828341 22 6 -0.009983467 -0.008110514 -0.002226367 23 8 0.001038280 -0.002139016 -0.004003233 ------------------------------------------------------------------- Cartesian Forces: Max 0.038594371 RMS 0.012822692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033096139 RMS 0.005695685 Search for a saddle point. Step number 7 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03585 -0.00342 0.00315 0.00580 0.00640 Eigenvalues --- 0.01006 0.01066 0.01391 0.01630 0.02163 Eigenvalues --- 0.02224 0.02694 0.03105 0.03137 0.03433 Eigenvalues --- 0.03636 0.03697 0.03745 0.03806 0.03987 Eigenvalues --- 0.04339 0.04412 0.04681 0.04890 0.05055 Eigenvalues --- 0.05626 0.05983 0.06708 0.06993 0.07199 Eigenvalues --- 0.07372 0.07599 0.09206 0.10286 0.12461 Eigenvalues --- 0.14591 0.16246 0.16966 0.18523 0.19455 Eigenvalues --- 0.25855 0.27158 0.29209 0.30540 0.30685 Eigenvalues --- 0.31749 0.32164 0.32216 0.32325 0.32507 Eigenvalues --- 0.32776 0.33037 0.34027 0.36493 0.36953 Eigenvalues --- 0.38189 0.40356 0.41361 0.42523 0.51968 Eigenvalues --- 0.56115 1.11597 1.12474 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D73 D5 1 -0.56678 -0.56629 -0.16990 -0.14296 0.12427 D32 D69 A33 A39 D85 1 -0.11622 0.11619 0.11399 0.10759 0.10431 RFO step: Lambda0=2.004057880D-02 Lambda=-4.91285971D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.432 Iteration 1 RMS(Cart)= 0.04753525 RMS(Int)= 0.00367228 Iteration 2 RMS(Cart)= 0.00505956 RMS(Int)= 0.00075783 Iteration 3 RMS(Cart)= 0.00000643 RMS(Int)= 0.00075782 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65917 0.00018 0.00000 -0.02126 -0.02003 2.63913 R2 2.64278 -0.01772 0.00000 0.01116 0.01220 2.65497 R3 2.08386 -0.00110 0.00000 -0.00252 -0.00252 2.08134 R4 2.07622 0.00160 0.00000 0.00078 0.00078 2.07700 R5 2.79272 0.00272 0.00000 -0.00388 -0.00364 2.78907 R6 5.02425 -0.02558 0.00000 0.24118 0.24072 5.26497 R7 2.72313 0.00278 0.00000 -0.01245 -0.01272 2.71041 R8 2.09896 -0.00058 0.00000 0.00353 0.00353 2.10249 R9 2.86527 0.00083 0.00000 0.00119 0.00125 2.86652 R10 3.55859 -0.03310 0.00000 -0.08830 -0.08878 3.46981 R11 2.08397 -0.00094 0.00000 -0.00220 -0.00220 2.08177 R12 2.12038 -0.00006 0.00000 0.00060 0.00060 2.12098 R13 2.11852 -0.00004 0.00000 0.00061 0.00061 2.11913 R14 2.89507 0.00070 0.00000 -0.00277 -0.00240 2.89267 R15 2.12118 -0.00012 0.00000 0.00030 0.00030 2.12148 R16 2.12945 -0.00009 0.00000 0.00195 0.00195 2.13140 R17 2.69510 -0.00298 0.00000 0.00412 0.00403 2.69913 R18 2.64138 -0.00273 0.00000 -0.00578 -0.00585 2.63553 R19 2.69812 0.00049 0.00000 -0.00721 -0.00825 2.68987 R20 2.11320 0.00078 0.00000 0.00405 0.00405 2.11724 R21 2.84757 0.00265 0.00000 0.00824 0.00829 2.85585 R22 2.05208 0.00191 0.00000 -0.00376 -0.00376 2.04831 R23 2.75695 0.00363 0.00000 -0.00761 -0.00760 2.74935 R24 2.30974 -0.00190 0.00000 0.00035 0.00035 2.31008 R25 2.30843 -0.00156 0.00000 0.00032 0.00032 2.30875 A1 2.00552 0.00242 0.00000 0.01485 0.01570 2.02122 A2 2.01570 0.00849 0.00000 0.03957 0.03731 2.05301 A3 2.11386 -0.00308 0.00000 -0.00204 -0.00554 2.10832 A4 2.09766 0.00200 0.00000 0.00637 0.00436 2.10202 A5 2.09044 -0.00268 0.00000 0.01601 0.01240 2.10283 A6 1.74490 -0.00844 0.00000 -0.08138 -0.08024 1.66466 A7 2.06935 0.00169 0.00000 0.00385 0.00273 2.07208 A8 1.51719 0.00403 0.00000 0.00739 0.00702 1.52421 A9 1.65963 0.00077 0.00000 -0.03326 -0.03324 1.62638 A10 2.00190 0.00211 0.00000 0.00141 0.00163 2.00352 A11 1.95888 -0.00347 0.00000 0.00101 -0.00020 1.95867 A12 1.99766 -0.00416 0.00000 -0.00703 -0.00677 1.99089 A13 1.97748 0.00408 0.00000 0.00390 0.00439 1.98187 A14 1.79231 -0.00472 0.00000 -0.02783 -0.02860 1.76370 A15 1.70923 0.00645 0.00000 0.02970 0.03055 1.73978 A16 2.03972 0.00543 0.00000 0.01229 0.01190 2.05161 A17 2.08304 -0.00359 0.00000 0.00298 0.00064 2.08368 A18 2.02082 0.00611 0.00000 0.03228 0.03053 2.05135 A19 1.91336 0.00020 0.00000 -0.00031 -0.00022 1.91313 A20 1.91266 0.00096 0.00000 -0.00525 -0.00547 1.90719 A21 1.93427 -0.00120 0.00000 0.01100 0.01121 1.94548 A22 1.86138 -0.00034 0.00000 0.00024 0.00027 1.86164 A23 1.91972 0.00024 0.00000 -0.00143 -0.00145 1.91827 A24 1.92106 0.00019 0.00000 -0.00474 -0.00486 1.91620 A25 1.95985 0.00122 0.00000 0.01154 0.01178 1.97163 A26 1.94141 0.00051 0.00000 0.00133 0.00100 1.94241 A27 1.84657 -0.00106 0.00000 -0.00776 -0.00763 1.83894 A28 1.91303 -0.00054 0.00000 0.00231 0.00235 1.91538 A29 1.92703 -0.00023 0.00000 -0.00675 -0.00697 1.92006 A30 1.87315 0.00003 0.00000 -0.00172 -0.00169 1.87147 A31 1.88869 -0.00029 0.00000 -0.00166 -0.00189 1.88681 A32 2.15850 -0.00457 0.00000 0.00777 0.00682 2.16532 A33 1.58181 0.00696 0.00000 0.01594 0.01596 1.59777 A34 1.93950 -0.00259 0.00000 -0.01153 -0.01060 1.92890 A35 2.05031 -0.00281 0.00000 -0.01633 -0.01607 2.03425 A36 1.84191 0.00045 0.00000 -0.00570 -0.00567 1.83623 A37 1.87167 0.00400 0.00000 0.01271 0.01251 1.88418 A38 1.51684 0.00746 0.00000 -0.00998 -0.01025 1.50659 A39 1.21304 -0.00067 0.00000 -0.06955 -0.06861 1.14443 A40 2.53155 -0.00998 0.00000 -0.00092 -0.00124 2.53031 A41 2.18563 0.00222 0.00000 0.00367 0.00027 2.18590 A42 1.88825 -0.00325 0.00000 0.00702 0.00721 1.89547 A43 2.08570 0.00296 0.00000 0.03682 0.03537 2.12107 A44 1.90120 0.00254 0.00000 -0.00156 -0.00164 1.89957 A45 2.03194 -0.00636 0.00000 -0.01272 -0.01269 2.01924 A46 2.34997 0.00385 0.00000 0.01429 0.01433 2.36429 A47 1.90459 0.00058 0.00000 0.00192 0.00190 1.90650 A48 2.07184 -0.00530 0.00000 -0.00531 -0.00530 2.06654 A49 2.30654 0.00475 0.00000 0.00339 0.00340 2.30994 D1 -2.67778 0.00233 0.00000 0.05489 0.05511 -2.62267 D2 0.70904 -0.00264 0.00000 -0.06845 -0.06859 0.64045 D3 -1.06760 0.00249 0.00000 0.01689 0.01679 -1.05081 D4 1.01367 -0.00968 0.00000 -0.03178 -0.03249 0.98117 D5 -1.88269 -0.01465 0.00000 -0.15512 -0.15620 -2.03890 D6 2.62385 -0.00953 0.00000 -0.06978 -0.07082 2.55303 D7 0.07758 0.00049 0.00000 0.01519 0.01496 0.09253 D8 -2.49847 -0.01618 0.00000 -0.08273 -0.08187 -2.58034 D9 2.63565 0.01733 0.00000 0.12181 0.12050 2.75615 D10 0.05960 0.00066 0.00000 0.02390 0.02368 0.08328 D11 -0.62435 0.00457 0.00000 0.07740 0.07751 -0.54683 D12 -2.77560 0.00399 0.00000 0.06492 0.06489 -2.71071 D13 1.47900 0.00430 0.00000 0.07073 0.07073 1.54973 D14 2.75852 -0.00038 0.00000 -0.04427 -0.04429 2.71423 D15 0.60727 -0.00096 0.00000 -0.05674 -0.05692 0.55035 D16 -1.42132 -0.00065 0.00000 -0.05093 -0.05107 -1.47239 D17 1.20048 -0.00554 0.00000 -0.03496 -0.03436 1.16613 D18 -0.95077 -0.00611 0.00000 -0.04743 -0.04698 -0.99775 D19 -2.97936 -0.00581 0.00000 -0.04162 -0.04114 -3.02049 D20 1.19939 -0.00189 0.00000 0.01061 0.01155 1.21094 D21 -2.82253 -0.00307 0.00000 0.04641 0.04763 -2.77490 D22 -0.85886 -0.00068 0.00000 0.01394 0.01512 -0.84374 D23 -2.98727 0.00050 0.00000 0.01510 0.01520 -2.97208 D24 -0.72601 -0.00068 0.00000 0.05090 0.05128 -0.67473 D25 1.23766 0.00171 0.00000 0.01843 0.01877 1.25642 D26 -0.92043 0.00248 0.00000 0.01993 0.01891 -0.90152 D27 1.34084 0.00130 0.00000 0.05573 0.05499 1.39583 D28 -2.97868 0.00369 0.00000 0.02326 0.02248 -2.95620 D29 3.11508 -0.00466 0.00000 0.02211 0.02235 3.13743 D30 -0.57189 0.00826 0.00000 0.10728 0.10779 -0.46411 D31 -0.87859 -0.00011 0.00000 0.03009 0.03008 -0.84851 D32 1.71762 0.01281 0.00000 0.11525 0.11552 1.83314 D33 1.04947 0.00326 0.00000 0.06374 0.06421 1.11368 D34 -2.63750 0.01617 0.00000 0.14890 0.14965 -2.48786 D35 3.01902 -0.00216 0.00000 -0.01365 -0.01331 3.00571 D36 -1.22686 -0.00190 0.00000 -0.01657 -0.01626 -1.24313 D37 0.89669 -0.00181 0.00000 -0.01882 -0.01872 0.87797 D38 -0.96238 0.00140 0.00000 -0.00701 -0.00703 -0.96941 D39 1.07492 0.00166 0.00000 -0.00994 -0.00999 1.06493 D40 -3.08471 0.00175 0.00000 -0.01219 -0.01244 -3.09715 D41 0.91472 0.00044 0.00000 -0.02249 -0.02273 0.89199 D42 2.95202 0.00070 0.00000 -0.02542 -0.02568 2.92633 D43 -1.20762 0.00079 0.00000 -0.02767 -0.02814 -1.23576 D44 -0.62017 -0.00045 0.00000 -0.00471 -0.00403 -0.62420 D45 -2.78745 -0.00035 0.00000 -0.00024 0.00039 -2.78706 D46 1.59712 -0.00717 0.00000 -0.01891 -0.01804 1.57907 D47 -2.80112 0.00276 0.00000 0.01752 0.01750 -2.78362 D48 1.31479 0.00285 0.00000 0.02199 0.02192 1.33671 D49 -0.58383 -0.00397 0.00000 0.00333 0.00349 -0.58035 D50 1.45482 -0.00237 0.00000 0.01130 0.01126 1.46608 D51 -0.71246 -0.00228 0.00000 0.01577 0.01569 -0.69678 D52 -2.61108 -0.00910 0.00000 -0.00289 -0.00275 -2.61383 D53 -0.18213 -0.00261 0.00000 -0.03372 -0.03336 -0.21549 D54 1.98496 -0.00147 0.00000 -0.02212 -0.02180 1.96316 D55 -2.23831 -0.00190 0.00000 -0.02688 -0.02661 -2.26493 D56 -2.30073 -0.00223 0.00000 -0.03961 -0.03953 -2.34026 D57 -0.13364 -0.00109 0.00000 -0.02801 -0.02797 -0.16161 D58 1.92628 -0.00152 0.00000 -0.03277 -0.03279 1.89348 D59 1.93648 -0.00207 0.00000 -0.03623 -0.03611 1.90037 D60 -2.17961 -0.00094 0.00000 -0.02462 -0.02456 -2.20417 D61 -0.11970 -0.00136 0.00000 -0.02938 -0.02937 -0.14907 D62 0.00669 -0.00207 0.00000 -0.01275 -0.01294 -0.00624 D63 3.13680 -0.00038 0.00000 -0.01266 -0.01309 3.12371 D64 0.00285 0.00158 0.00000 0.01297 0.01320 0.01605 D65 3.12478 0.00262 0.00000 0.01340 0.01356 3.13834 D66 -0.30622 0.00036 0.00000 -0.01270 -0.01165 -0.31786 D67 -1.39062 -0.00397 0.00000 0.08750 0.08774 -1.30288 D68 2.27347 -0.00836 0.00000 -0.01610 -0.01547 2.25800 D69 1.63430 0.00417 0.00000 0.00183 0.00227 1.63658 D70 0.54990 -0.00016 0.00000 0.10203 0.10166 0.65156 D71 -2.06920 -0.00456 0.00000 -0.00157 -0.00155 -2.07075 D72 -2.56459 0.00792 0.00000 0.00383 0.00431 -2.56028 D73 2.63419 0.00359 0.00000 0.10404 0.10370 2.73789 D74 0.01510 -0.00081 0.00000 0.00044 0.00048 0.01558 D75 -2.39219 0.00735 0.00000 -0.00453 -0.00439 -2.39658 D76 0.77266 0.00629 0.00000 -0.00489 -0.00468 0.76799 D77 -0.01134 -0.00050 0.00000 -0.00828 -0.00848 -0.01982 D78 -3.12967 -0.00156 0.00000 -0.00865 -0.00877 -3.13844 D79 2.18756 -0.00131 0.00000 -0.02385 -0.02389 2.16367 D80 -0.93077 -0.00237 0.00000 -0.02422 -0.02418 -0.95495 D81 1.93680 0.00184 0.00000 -0.00147 -0.00188 1.93493 D82 -1.19033 -0.00019 0.00000 -0.00129 -0.00138 -1.19171 D83 -0.01405 0.00178 0.00000 0.00737 0.00745 -0.00660 D84 -3.14119 -0.00025 0.00000 0.00755 0.00795 -3.13323 D85 -2.66817 -0.00221 0.00000 -0.07833 -0.07930 -2.74748 D86 0.48787 -0.00424 0.00000 -0.07815 -0.07880 0.40907 Item Value Threshold Converged? Maximum Force 0.033096 0.000450 NO RMS Force 0.005696 0.000300 NO Maximum Displacement 0.304960 0.001800 NO RMS Displacement 0.048826 0.001200 NO Predicted change in Energy=-1.370556D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.360625 2.148665 0.500080 2 6 0 1.644793 1.908242 0.993553 3 6 0 1.113531 4.451428 0.340508 4 6 0 0.056721 3.490079 0.213480 5 1 0 -0.433638 1.436746 0.774652 6 1 0 -0.976733 3.849463 0.341513 7 1 0 0.823717 5.498053 0.098755 8 1 0 2.146372 0.950162 0.797268 9 6 0 1.856601 4.316709 1.656060 10 1 0 2.756418 4.987553 1.650943 11 1 0 1.197099 4.669666 2.491528 12 6 0 2.286525 2.869883 1.911022 13 1 0 3.405567 2.793005 1.864660 14 1 0 1.972366 2.550585 2.946149 15 8 0 2.617797 4.155079 -3.195603 16 6 0 2.505708 4.192729 -0.828399 17 6 0 2.974777 2.913049 -1.238906 18 1 0 3.196891 4.797275 -0.186466 19 1 0 3.566522 2.239001 -0.630316 20 6 0 3.049294 2.890170 -2.691712 21 8 0 3.370490 2.065377 -3.534869 22 6 0 2.270721 4.958636 -2.109824 23 8 0 1.875250 6.093503 -2.329636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396570 0.000000 3 C 2.427972 2.678900 0.000000 4 C 1.404951 2.373330 1.434285 0.000000 5 H 1.101396 2.142453 3.416214 2.184386 0.000000 6 H 2.169420 3.326544 2.175217 1.101625 2.510730 7 H 3.404984 3.789667 1.112592 2.152534 4.304880 8 H 2.171088 1.099102 3.678893 3.340453 2.625591 9 C 2.876569 2.506889 1.516898 2.450290 3.783684 10 H 3.888906 3.339165 2.168812 3.405449 4.853099 11 H 3.319789 3.173298 2.163677 2.807381 4.007336 12 C 2.493993 1.475914 2.518673 2.870246 3.277881 13 H 3.398371 2.154520 3.213539 3.798299 4.215098 14 H 2.956772 2.081476 3.337688 3.466961 3.427082 15 O 4.772693 4.852220 3.854182 4.315458 5.697676 16 C 3.247220 3.046238 1.836145 2.752593 4.336470 17 C 3.231431 2.786103 2.885377 3.310203 4.225066 18 H 3.940925 3.485393 2.176626 3.424819 5.039608 19 H 3.400549 2.537596 3.443036 3.820456 4.314954 20 C 4.238668 4.064232 3.921615 4.213730 5.124347 21 O 5.034585 4.848642 5.079927 5.202015 5.782607 22 C 4.284391 4.396322 2.756897 3.529334 5.295042 23 O 5.085581 5.349122 3.225879 4.068452 6.054168 6 7 8 9 10 6 H 0.000000 7 H 2.453243 0.000000 8 H 4.285725 4.787551 0.000000 9 C 3.158186 2.210797 3.486421 0.000000 10 H 4.116585 2.530855 4.171503 1.122376 0.000000 11 H 3.165572 2.559493 4.195991 1.121395 1.799753 12 C 3.751238 3.511609 2.223829 1.530734 2.184712 13 H 4.758218 4.135415 2.474058 2.182770 2.298502 14 H 4.143476 4.256126 2.685018 2.190188 2.868990 15 O 5.052251 3.984357 5.141668 4.913672 4.919475 16 C 3.689705 2.322193 3.645018 2.570846 2.615671 17 C 4.357641 3.619206 2.947064 3.406085 3.564053 18 H 4.312337 2.490862 4.107506 2.328567 1.899024 19 H 4.917236 4.321567 2.390801 3.531036 3.662642 20 C 5.131237 4.420515 4.092906 4.728705 4.831504 21 O 6.091605 5.610040 4.637843 5.857141 5.984049 22 C 4.217260 2.694924 4.953233 3.842584 3.792111 23 O 4.506058 2.712447 6.025362 4.363842 4.224286 11 12 13 14 15 11 H 0.000000 12 C 2.182442 0.000000 13 H 2.965156 1.122638 0.000000 14 H 2.301786 1.127889 1.811754 0.000000 15 O 5.884440 5.276276 5.299254 6.380603 0.000000 16 C 3.600256 3.049983 3.165682 4.150700 2.370155 17 C 4.490210 3.224532 3.135620 4.318668 2.344938 18 H 3.344712 2.990496 2.875372 4.044793 3.130922 19 H 4.611746 2.914585 2.560807 3.928043 3.339480 20 C 5.784739 4.665553 4.571312 5.749832 1.428317 21 O 6.915447 5.610699 5.448448 6.647840 2.246888 22 C 4.733773 4.531043 4.666301 5.608083 1.394662 23 O 5.072556 5.342664 5.552232 6.355754 2.249169 16 17 18 19 20 16 C 0.000000 17 C 1.423420 0.000000 18 H 1.120396 2.169626 0.000000 19 H 2.231954 1.083920 2.622670 0.000000 20 C 2.337537 1.454895 3.151998 2.222813 0.000000 21 O 3.549430 2.479230 4.324952 2.916334 1.222443 22 C 1.511252 2.332086 2.140826 3.356257 2.285459 23 O 2.502824 3.537505 2.831982 4.539303 3.430863 21 22 23 21 O 0.000000 22 C 3.407520 0.000000 23 O 4.462525 1.221736 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.921626 -0.853622 1.386983 2 6 0 2.003857 -1.393766 0.101724 3 6 0 1.166294 1.147207 0.237545 4 6 0 1.541491 0.496971 1.459673 5 1 0 2.547149 -1.306455 2.172307 6 1 0 1.939109 1.127546 2.270754 7 1 0 0.869849 2.213824 0.348494 8 1 0 1.809125 -2.462289 -0.066687 9 6 0 2.174066 0.910356 -0.871181 10 1 0 1.772189 1.314189 -1.838208 11 1 0 3.111520 1.483866 -0.648036 12 6 0 2.500463 -0.577435 -1.023136 13 1 0 2.106827 -0.953708 -2.004862 14 1 0 3.618159 -0.728499 -1.031409 15 8 0 -2.573111 0.214873 0.189377 16 6 0 -0.334397 0.445277 -0.554065 17 6 0 -0.667806 -0.938511 -0.544283 18 1 0 -0.054628 0.886065 -1.545389 19 1 0 -0.185611 -1.702308 -1.143435 20 6 0 -2.043646 -1.081226 -0.093264 21 8 0 -2.804393 -2.018308 0.100401 22 6 0 -1.574299 1.155298 -0.061728 23 8 0 -1.829944 2.336493 0.117328 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3083368 0.6426725 0.5218847 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.2131545519 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.229204817516E-01 A.U. after 16 cycles Convg = 0.3720D-08 -V/T = 1.0005 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 -0.004395015 0.032887432 0.025547815 2 6 0.007589344 -0.010947671 -0.020640960 3 6 0.020200175 -0.002767788 -0.024660314 4 6 0.005000982 -0.016255936 0.035290603 5 1 0.000365121 -0.008308566 -0.023496204 6 1 -0.002838859 -0.001435181 -0.024476879 7 1 0.001447879 0.000110986 -0.000540505 8 1 -0.001461199 -0.003666897 0.006705383 9 6 0.001293761 -0.007631196 -0.000282523 10 1 -0.000184791 0.000092652 0.002279455 11 1 -0.001377571 -0.000575703 -0.000854671 12 6 0.002088599 0.008267712 -0.008013153 13 1 -0.000217517 -0.000771466 -0.000682665 14 1 0.001352846 0.001159772 0.000659335 15 8 0.000952636 -0.000101022 -0.001009821 16 6 -0.010881934 0.026048612 0.020761802 17 6 0.000262173 -0.000724528 0.020051153 18 1 0.004327783 -0.002453074 -0.001155675 19 1 -0.001626724 -0.003774048 0.001039008 20 6 -0.015980167 -0.004548461 -0.000816373 21 8 0.001483561 0.003571521 -0.001070335 22 6 -0.007977667 -0.006880622 -0.002045505 23 8 0.000576582 -0.001296527 -0.002588971 ------------------------------------------------------------------- Cartesian Forces: Max 0.035290603 RMS 0.011106997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026933495 RMS 0.004732086 Search for a saddle point. Step number 8 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03324 -0.00161 0.00318 0.00594 0.00646 Eigenvalues --- 0.01005 0.01069 0.01328 0.01544 0.02189 Eigenvalues --- 0.02207 0.02677 0.03078 0.03124 0.03348 Eigenvalues --- 0.03597 0.03675 0.03724 0.03749 0.03967 Eigenvalues --- 0.04297 0.04355 0.04594 0.04733 0.04963 Eigenvalues --- 0.05565 0.05873 0.06665 0.06850 0.07190 Eigenvalues --- 0.07369 0.07506 0.09197 0.10216 0.12455 Eigenvalues --- 0.14337 0.16243 0.16874 0.18378 0.19403 Eigenvalues --- 0.25840 0.27138 0.29160 0.30519 0.30660 Eigenvalues --- 0.31746 0.32157 0.32215 0.32323 0.32497 Eigenvalues --- 0.32773 0.33031 0.34014 0.36486 0.36925 Eigenvalues --- 0.38152 0.40303 0.41266 0.42516 0.51843 Eigenvalues --- 0.56094 1.11596 1.12472 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D73 D69 1 -0.60961 -0.53645 -0.15986 -0.13047 0.12143 A33 D5 D32 D21 A39 1 0.12107 0.11779 -0.11491 -0.10185 0.09868 RFO step: Lambda0=1.539941886D-02 Lambda=-4.09209323D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.438 Iteration 1 RMS(Cart)= 0.04553181 RMS(Int)= 0.00437185 Iteration 2 RMS(Cart)= 0.00642723 RMS(Int)= 0.00069829 Iteration 3 RMS(Cart)= 0.00000916 RMS(Int)= 0.00069826 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63913 -0.00040 0.00000 -0.02043 -0.01931 2.61983 R2 2.65497 -0.01589 0.00000 -0.00465 -0.00364 2.65133 R3 2.08134 -0.00075 0.00000 -0.00024 -0.00024 2.08110 R4 2.07700 0.00133 0.00000 0.00126 0.00126 2.07826 R5 2.78907 0.00291 0.00000 -0.00047 -0.00024 2.78884 R6 5.26497 -0.01923 0.00000 0.25436 0.25377 5.51874 R7 2.71041 0.00269 0.00000 -0.00967 -0.00984 2.70056 R8 2.10249 -0.00016 0.00000 0.00456 0.00456 2.10706 R9 2.86652 0.00070 0.00000 0.00066 0.00075 2.86728 R10 3.46981 -0.02693 0.00000 -0.06663 -0.06695 3.40286 R11 2.08177 -0.00065 0.00000 -0.00084 -0.00084 2.08093 R12 2.12098 -0.00010 0.00000 0.00023 0.00023 2.12122 R13 2.11913 -0.00001 0.00000 0.00121 0.00121 2.12034 R14 2.89267 0.00002 0.00000 -0.00256 -0.00217 2.89050 R15 2.12148 -0.00014 0.00000 0.00009 0.00009 2.12157 R16 2.13140 -0.00010 0.00000 0.00156 0.00156 2.13297 R17 2.69913 -0.00178 0.00000 0.00485 0.00477 2.70389 R18 2.63553 -0.00151 0.00000 -0.00417 -0.00421 2.63132 R19 2.68987 0.00140 0.00000 -0.00734 -0.00835 2.68152 R20 2.11724 0.00068 0.00000 0.00427 0.00427 2.12151 R21 2.85585 0.00174 0.00000 0.00760 0.00765 2.86350 R22 2.04831 0.00204 0.00000 -0.00155 -0.00155 2.04676 R23 2.74935 0.00260 0.00000 -0.00752 -0.00753 2.74182 R24 2.31008 -0.00128 0.00000 0.00040 0.00040 2.31048 R25 2.30875 -0.00093 0.00000 0.00056 0.00056 2.30930 A1 2.02122 0.00253 0.00000 0.01961 0.02025 2.04147 A2 2.05301 0.00572 0.00000 0.02785 0.02571 2.07872 A3 2.10832 -0.00294 0.00000 -0.00630 -0.00932 2.09900 A4 2.10202 0.00148 0.00000 0.00073 -0.00021 2.10181 A5 2.10283 -0.00226 0.00000 0.01127 0.00792 2.11075 A6 1.66466 -0.00746 0.00000 -0.07909 -0.07810 1.58656 A7 2.07208 0.00112 0.00000 -0.00102 -0.00155 2.07053 A8 1.52421 0.00422 0.00000 0.02299 0.02241 1.54662 A9 1.62638 0.00076 0.00000 -0.03457 -0.03448 1.59191 A10 2.00352 0.00152 0.00000 -0.00022 0.00004 2.00356 A11 1.95867 -0.00277 0.00000 0.00106 -0.00007 1.95860 A12 1.99089 -0.00339 0.00000 -0.00848 -0.00807 1.98282 A13 1.98187 0.00307 0.00000 0.00036 0.00077 1.98264 A14 1.76370 -0.00386 0.00000 -0.01842 -0.01916 1.74454 A15 1.73978 0.00569 0.00000 0.02687 0.02759 1.76737 A16 2.05161 0.00437 0.00000 0.01369 0.01329 2.06491 A17 2.08368 -0.00298 0.00000 0.00240 0.00027 2.08395 A18 2.05135 0.00396 0.00000 0.02277 0.02103 2.07238 A19 1.91313 0.00020 0.00000 0.00088 0.00091 1.91405 A20 1.90719 0.00063 0.00000 -0.00774 -0.00789 1.89931 A21 1.94548 -0.00081 0.00000 0.01257 0.01271 1.95819 A22 1.86164 -0.00023 0.00000 0.00012 0.00014 1.86178 A23 1.91827 0.00039 0.00000 -0.00037 -0.00038 1.91790 A24 1.91620 -0.00013 0.00000 -0.00608 -0.00619 1.91001 A25 1.97163 0.00071 0.00000 0.00981 0.00993 1.98155 A26 1.94241 0.00041 0.00000 -0.00014 -0.00038 1.94203 A27 1.83894 -0.00050 0.00000 -0.00398 -0.00387 1.83507 A28 1.91538 -0.00009 0.00000 0.00411 0.00418 1.91956 A29 1.92006 -0.00050 0.00000 -0.00846 -0.00863 1.91144 A30 1.87147 -0.00010 0.00000 -0.00254 -0.00252 1.86895 A31 1.88681 0.00002 0.00000 -0.00104 -0.00127 1.88554 A32 2.16532 -0.00439 0.00000 0.00493 0.00418 2.16950 A33 1.59777 0.00610 0.00000 0.01275 0.01269 1.61046 A34 1.92890 -0.00194 0.00000 -0.00103 -0.00019 1.92870 A35 2.03425 -0.00207 0.00000 -0.01583 -0.01556 2.01868 A36 1.83623 0.00032 0.00000 -0.00585 -0.00587 1.83036 A37 1.88418 0.00321 0.00000 0.00739 0.00712 1.89130 A38 1.50659 0.00587 0.00000 -0.01203 -0.01235 1.49424 A39 1.14443 -0.00015 0.00000 -0.06701 -0.06614 1.07829 A40 2.53031 -0.00847 0.00000 0.00418 0.00384 2.53415 A41 2.18590 0.00233 0.00000 -0.00122 -0.00466 2.18124 A42 1.89547 -0.00233 0.00000 0.00841 0.00867 1.90413 A43 2.12107 0.00144 0.00000 0.02958 0.02848 2.14956 A44 1.89957 0.00166 0.00000 -0.00309 -0.00321 1.89636 A45 2.01924 -0.00412 0.00000 -0.00859 -0.00854 2.01071 A46 2.36429 0.00248 0.00000 0.01170 0.01176 2.37605 A47 1.90650 0.00032 0.00000 0.00139 0.00137 1.90787 A48 2.06654 -0.00335 0.00000 -0.00225 -0.00224 2.06430 A49 2.30994 0.00305 0.00000 0.00089 0.00090 2.31084 D1 -2.62267 0.00084 0.00000 0.03085 0.03079 -2.59188 D2 0.64045 -0.00249 0.00000 -0.07526 -0.07544 0.56501 D3 -1.05081 0.00151 0.00000 0.01119 0.01095 -1.03986 D4 0.98117 -0.00969 0.00000 -0.05544 -0.05615 0.92503 D5 -2.03890 -0.01301 0.00000 -0.16155 -0.16238 -2.20128 D6 2.55303 -0.00902 0.00000 -0.07510 -0.07599 2.47704 D7 0.09253 0.00043 0.00000 0.01902 0.01892 0.11145 D8 -2.58034 -0.01282 0.00000 -0.07546 -0.07461 -2.65495 D9 2.75615 0.01384 0.00000 0.11823 0.11699 2.87315 D10 0.08328 0.00059 0.00000 0.02375 0.02347 0.10675 D11 -0.54683 0.00408 0.00000 0.07946 0.07948 -0.46735 D12 -2.71071 0.00334 0.00000 0.06673 0.06663 -2.64408 D13 1.54973 0.00354 0.00000 0.07206 0.07197 1.62170 D14 2.71423 0.00078 0.00000 -0.02495 -0.02496 2.68927 D15 0.55035 0.00004 0.00000 -0.03768 -0.03782 0.51253 D16 -1.47239 0.00024 0.00000 -0.03235 -0.03247 -1.50487 D17 1.16613 -0.00450 0.00000 -0.03223 -0.03163 1.13449 D18 -0.99775 -0.00524 0.00000 -0.04496 -0.04449 -1.04224 D19 -3.02049 -0.00504 0.00000 -0.03963 -0.03915 -3.05964 D20 1.21094 -0.00092 0.00000 0.00944 0.01036 1.22130 D21 -2.77490 -0.00195 0.00000 0.04878 0.05031 -2.72458 D22 -0.84374 -0.00009 0.00000 0.00986 0.01107 -0.83267 D23 -2.97208 0.00090 0.00000 0.01197 0.01181 -2.96027 D24 -0.67473 -0.00013 0.00000 0.05132 0.05176 -0.62297 D25 1.25642 0.00173 0.00000 0.01239 0.01252 1.26894 D26 -0.90152 0.00217 0.00000 0.01260 0.01147 -0.89004 D27 1.39583 0.00114 0.00000 0.05195 0.05142 1.44726 D28 -2.95620 0.00300 0.00000 0.01303 0.01218 -2.94402 D29 3.13743 -0.00294 0.00000 0.03170 0.03208 -3.11368 D30 -0.46411 0.00816 0.00000 0.11891 0.11935 -0.34476 D31 -0.84851 0.00027 0.00000 0.03305 0.03317 -0.81534 D32 1.83314 0.01138 0.00000 0.12026 0.12044 1.95357 D33 1.11368 0.00352 0.00000 0.06232 0.06288 1.17656 D34 -2.48786 0.01463 0.00000 0.14954 0.15015 -2.33770 D35 3.00571 -0.00176 0.00000 -0.01996 -0.01963 2.98608 D36 -1.24313 -0.00157 0.00000 -0.02375 -0.02345 -1.26658 D37 0.87797 -0.00184 0.00000 -0.02844 -0.02835 0.84962 D38 -0.96941 0.00068 0.00000 -0.01892 -0.01891 -0.98832 D39 1.06493 0.00088 0.00000 -0.02272 -0.02273 1.04220 D40 -3.09715 0.00060 0.00000 -0.02741 -0.02763 -3.12479 D41 0.89199 0.00013 0.00000 -0.02611 -0.02641 0.86558 D42 2.92633 0.00032 0.00000 -0.02990 -0.03023 2.89611 D43 -1.23576 0.00005 0.00000 -0.03459 -0.03512 -1.27088 D44 -0.62420 -0.00021 0.00000 -0.00494 -0.00438 -0.62858 D45 -2.78706 -0.00045 0.00000 0.00264 0.00324 -2.78382 D46 1.57907 -0.00609 0.00000 -0.01038 -0.00964 1.56943 D47 -2.78362 0.00232 0.00000 0.01215 0.01216 -2.77146 D48 1.33671 0.00208 0.00000 0.01973 0.01977 1.35648 D49 -0.58035 -0.00356 0.00000 0.00671 0.00689 -0.57346 D50 1.46608 -0.00154 0.00000 0.00893 0.00881 1.47489 D51 -0.69678 -0.00178 0.00000 0.01651 0.01642 -0.68036 D52 -2.61383 -0.00742 0.00000 0.00349 0.00354 -2.61029 D53 -0.21549 -0.00210 0.00000 -0.02699 -0.02672 -0.24221 D54 1.96316 -0.00111 0.00000 -0.01685 -0.01659 1.94658 D55 -2.26493 -0.00159 0.00000 -0.02254 -0.02231 -2.28724 D56 -2.34026 -0.00207 0.00000 -0.03625 -0.03622 -2.37648 D57 -0.16161 -0.00108 0.00000 -0.02612 -0.02609 -0.18770 D58 1.89348 -0.00156 0.00000 -0.03180 -0.03181 1.86167 D59 1.90037 -0.00194 0.00000 -0.03259 -0.03254 1.86783 D60 -2.20417 -0.00095 0.00000 -0.02245 -0.02241 -2.22657 D61 -0.14907 -0.00142 0.00000 -0.02814 -0.02813 -0.17720 D62 -0.00624 -0.00170 0.00000 -0.01440 -0.01456 -0.02080 D63 3.12371 -0.00040 0.00000 -0.01331 -0.01371 3.11000 D64 0.01605 0.00132 0.00000 0.01429 0.01451 0.03056 D65 3.13834 0.00232 0.00000 0.01579 0.01595 -3.12890 D66 -0.31786 0.00039 0.00000 -0.00548 -0.00440 -0.32226 D67 -1.30288 -0.00336 0.00000 0.09441 0.09448 -1.20840 D68 2.25800 -0.00706 0.00000 -0.00363 -0.00302 2.25497 D69 1.63658 0.00377 0.00000 0.00234 0.00288 1.63946 D70 0.65156 0.00002 0.00000 0.10223 0.10176 0.75332 D71 -2.07075 -0.00368 0.00000 0.00419 0.00426 -2.06649 D72 -2.56028 0.00683 0.00000 -0.00198 -0.00146 -2.56174 D73 2.73789 0.00308 0.00000 0.09791 0.09742 2.83531 D74 0.01558 -0.00062 0.00000 -0.00013 -0.00008 0.01550 D75 -2.39658 0.00662 0.00000 -0.00967 -0.00953 -2.40611 D76 0.76799 0.00553 0.00000 -0.01141 -0.01119 0.75680 D77 -0.01982 -0.00045 0.00000 -0.00877 -0.00897 -0.02879 D78 -3.13844 -0.00154 0.00000 -0.01051 -0.01063 3.13411 D79 2.16367 -0.00093 0.00000 -0.02692 -0.02696 2.13671 D80 -0.95495 -0.00203 0.00000 -0.02866 -0.02862 -0.98357 D81 1.93493 0.00135 0.00000 0.00288 0.00241 1.93734 D82 -1.19171 -0.00024 0.00000 0.00171 0.00155 -1.19016 D83 -0.00660 0.00143 0.00000 0.00875 0.00881 0.00221 D84 -3.13323 -0.00017 0.00000 0.00758 0.00794 -3.12529 D85 -2.74748 -0.00241 0.00000 -0.07638 -0.07718 -2.82466 D86 0.40907 -0.00401 0.00000 -0.07755 -0.07805 0.33102 Item Value Threshold Converged? Maximum Force 0.026933 0.000450 NO RMS Force 0.004732 0.000300 NO Maximum Displacement 0.278532 0.001800 NO RMS Displacement 0.047457 0.001200 NO Predicted change in Energy=-1.138083D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383036 2.138276 0.529147 2 6 0 1.621357 1.875060 1.094175 3 6 0 1.152087 4.436702 0.333455 4 6 0 0.105268 3.473236 0.198691 5 1 0 -0.439174 1.422025 0.683254 6 1 0 -0.938877 3.823013 0.194120 7 1 0 0.859861 5.482968 0.082111 8 1 0 2.121651 0.912092 0.915611 9 6 0 1.880316 4.311173 1.658640 10 1 0 2.788708 4.970575 1.654455 11 1 0 1.211672 4.689507 2.476408 12 6 0 2.286560 2.867698 1.960274 13 1 0 3.403611 2.765688 1.913206 14 1 0 1.973093 2.599427 3.010879 15 8 0 2.591119 4.189866 -3.205055 16 6 0 2.502964 4.201847 -0.833830 17 6 0 2.975281 2.935514 -1.266126 18 1 0 3.213930 4.795132 -0.199088 19 1 0 3.508879 2.226725 -0.644841 20 6 0 3.030526 2.919064 -2.715889 21 8 0 3.338327 2.107707 -3.577192 22 6 0 2.242406 4.976135 -2.110041 23 8 0 1.824811 6.105629 -2.317922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386354 0.000000 3 C 2.431563 2.713101 0.000000 4 C 1.403024 2.377937 1.429076 0.000000 5 H 1.101270 2.149392 3.426770 2.176853 0.000000 6 H 2.167496 3.340572 2.183611 1.101183 2.500740 7 H 3.407957 3.823761 1.115008 2.149889 4.305825 8 H 2.162328 1.099767 3.701599 3.337549 2.621420 9 C 2.870380 2.514025 1.517297 2.446300 3.831265 10 H 3.882717 3.355418 2.169929 3.400312 4.894350 11 H 3.314700 3.162202 2.158636 2.809171 4.076412 12 C 2.490699 1.475788 2.528902 2.868429 3.339218 13 H 3.381292 2.154172 3.218271 3.784080 4.252671 14 H 2.983275 2.078986 3.349363 3.487222 3.552907 15 O 4.798846 4.978167 3.827897 4.275337 5.653545 16 C 3.257319 3.147756 1.800717 2.710336 4.322630 17 C 3.252434 2.920392 2.852413 3.266773 4.212984 18 H 3.950085 3.568702 2.159461 3.401385 5.049906 19 H 3.340204 2.590479 3.375727 3.721546 4.242464 20 C 4.260176 4.194316 3.889764 4.166416 5.082728 21 O 5.059318 4.982347 5.049458 5.155059 5.735074 22 C 4.298374 4.502151 2.729553 3.486590 5.255956 23 O 5.091602 5.438889 3.204322 4.027365 6.005734 6 7 8 9 10 6 H 0.000000 7 H 2.450195 0.000000 8 H 4.284955 4.814535 0.000000 9 C 3.214182 2.213567 3.487704 0.000000 10 H 4.164657 2.540721 4.178772 1.122499 0.000000 11 H 3.253384 2.546765 4.187244 1.122037 1.800459 12 C 3.799390 3.521733 2.223265 1.529587 2.183522 13 H 4.788570 4.148155 2.464637 2.184893 2.303602 14 H 4.232123 4.258143 2.694312 2.183399 2.850870 15 O 4.914250 3.933806 5.286217 4.916858 4.925788 16 C 3.611989 2.275963 3.745455 2.571391 2.619953 17 C 4.270902 3.575230 3.095625 3.412571 3.564558 18 H 4.283157 2.468569 4.184928 2.337498 1.909768 19 H 4.799430 4.260150 2.467320 3.507587 3.651591 20 C 5.004143 4.371979 4.247562 4.732595 4.833951 21 O 5.954792 5.561086 4.805734 5.864724 5.989008 22 C 4.093826 2.640803 5.068096 3.843988 3.803933 23 O 4.377062 2.660638 6.125086 4.363050 4.242314 11 12 13 14 15 11 H 0.000000 12 C 2.177330 0.000000 13 H 2.970332 1.122687 0.000000 14 H 2.287762 1.128717 1.810777 0.000000 15 O 5.867840 5.340554 5.374480 6.445875 0.000000 16 C 3.586492 3.103837 3.227991 4.198846 2.372894 17 C 4.493703 3.299786 3.212547 4.405690 2.341032 18 H 3.343422 3.039385 2.935372 4.082240 3.128911 19 H 4.591803 2.948141 2.616327 3.982692 3.354237 20 C 5.779503 4.735254 4.646638 5.832342 1.430839 21 O 6.916244 5.687471 5.530070 6.745987 2.243255 22 C 4.709574 4.584204 4.735082 5.652000 1.392435 23 O 5.036562 5.385200 5.616963 6.380562 2.245970 16 17 18 19 20 16 C 0.000000 17 C 1.419000 0.000000 18 H 1.122657 2.157244 0.000000 19 H 2.224565 1.083099 2.623434 0.000000 20 C 2.337948 1.450909 3.144449 2.235486 0.000000 21 O 3.550956 2.481551 4.318486 2.939717 1.222654 22 C 1.515298 2.326679 2.151364 3.363038 2.284672 23 O 2.507351 3.532632 2.852458 4.547658 3.430208 21 22 23 21 O 0.000000 22 C 3.403153 0.000000 23 O 4.456441 1.222030 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.937625 -0.844612 1.379497 2 6 0 2.135308 -1.376449 0.114567 3 6 0 1.119830 1.136728 0.231455 4 6 0 1.480329 0.480003 1.448423 5 1 0 2.457147 -1.297819 2.238272 6 1 0 1.733234 1.094215 2.326709 7 1 0 0.791294 2.195507 0.351016 8 1 0 1.983380 -2.450247 -0.068089 9 6 0 2.160753 0.942819 -0.855315 10 1 0 1.765263 1.332164 -1.831022 11 1 0 3.064336 1.559241 -0.605258 12 6 0 2.570817 -0.522867 -1.007788 13 1 0 2.204200 -0.923615 -1.990345 14 1 0 3.696829 -0.600361 -1.017475 15 8 0 -2.589079 0.191760 0.169620 16 6 0 -0.343871 0.443622 -0.555796 17 6 0 -0.672043 -0.936904 -0.559431 18 1 0 -0.069403 0.880733 -1.552771 19 1 0 -0.129394 -1.702648 -1.100055 20 6 0 -2.043582 -1.100005 -0.115116 21 8 0 -2.802592 -2.039338 0.075781 22 6 0 -1.594387 1.139331 -0.057473 23 8 0 -1.858524 2.315433 0.143460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3172949 0.6343741 0.5169103 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.7849514338 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.120176235547E-01 A.U. after 16 cycles Convg = 0.2841D-08 -V/T = 1.0003 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 -0.006502190 0.020819300 0.022457483 2 6 0.008319768 -0.006596208 -0.018831489 3 6 0.017146749 -0.003124892 -0.021661645 4 6 -0.000895725 -0.006247167 0.028989881 5 1 0.003090585 -0.007350709 -0.020199751 6 1 -0.000163860 -0.001565539 -0.021553370 7 1 0.000436847 0.000135300 0.001069961 8 1 -0.002662779 -0.004222301 0.008831176 9 6 0.001532561 -0.006609639 -0.000183404 10 1 -0.000071798 -0.000136742 0.001993101 11 1 -0.001182823 -0.000282373 -0.000845680 12 6 0.001374292 0.006005212 -0.006133926 13 1 -0.000260811 -0.000499620 -0.000971790 14 1 0.001731597 0.001003157 0.000653345 15 8 0.000250756 -0.000367384 -0.000660800 16 6 -0.007345450 0.025145562 0.017921641 17 6 0.001866783 -0.002716953 0.015923924 18 1 0.003248859 -0.001669955 -0.001198160 19 1 -0.001362928 -0.004239959 -0.000148994 20 6 -0.013951553 -0.003526282 -0.001475813 21 8 0.001595789 0.002846364 -0.000384036 22 6 -0.006689106 -0.005752942 -0.001895258 23 8 0.000494437 -0.001046228 -0.001696395 ------------------------------------------------------------------- Cartesian Forces: Max 0.028989881 RMS 0.009239129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021644007 RMS 0.003810155 Search for a saddle point. Step number 9 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03014 -0.00086 0.00316 0.00578 0.00645 Eigenvalues --- 0.01001 0.01017 0.01293 0.01521 0.02177 Eigenvalues --- 0.02214 0.02659 0.03032 0.03082 0.03229 Eigenvalues --- 0.03536 0.03649 0.03699 0.03715 0.03953 Eigenvalues --- 0.04227 0.04250 0.04515 0.04587 0.04881 Eigenvalues --- 0.05515 0.05742 0.06566 0.06724 0.07180 Eigenvalues --- 0.07363 0.07429 0.09190 0.10135 0.12448 Eigenvalues --- 0.14078 0.16237 0.16794 0.18231 0.19343 Eigenvalues --- 0.25807 0.27116 0.29113 0.30486 0.30633 Eigenvalues --- 0.31745 0.32152 0.32215 0.32321 0.32478 Eigenvalues --- 0.32770 0.33024 0.34015 0.36439 0.36896 Eigenvalues --- 0.38149 0.40246 0.41163 0.42508 0.51742 Eigenvalues --- 0.56109 1.11595 1.12472 Eigenvectors required to have negative eigenvalues: R10 R6 D67 D69 A33 1 -0.64925 -0.50462 -0.14432 0.12813 0.12767 D73 D32 D21 D5 D31 1 -0.11774 -0.10689 -0.10309 0.10112 -0.09879 RFO step: Lambda0=1.246500959D-02 Lambda=-3.32640810D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.438 Iteration 1 RMS(Cart)= 0.05026294 RMS(Int)= 0.00349836 Iteration 2 RMS(Cart)= 0.00433021 RMS(Int)= 0.00072432 Iteration 3 RMS(Cart)= 0.00000712 RMS(Int)= 0.00072430 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61983 0.00103 0.00000 -0.00172 -0.00184 2.61799 R2 2.65133 -0.00701 0.00000 -0.01852 -0.01846 2.63287 R3 2.08110 -0.00035 0.00000 -0.00475 -0.00475 2.07635 R4 2.07826 0.00105 0.00000 0.00413 0.00413 2.08239 R5 2.78884 0.00275 0.00000 0.00161 0.00114 2.78998 R6 5.51874 -0.01451 0.00000 -0.05823 -0.05801 5.46073 R7 2.70056 0.00255 0.00000 -0.01378 -0.01364 2.68692 R8 2.10706 -0.00023 0.00000 -0.00521 -0.00521 2.10185 R9 2.86728 0.00106 0.00000 -0.02583 -0.02556 2.84172 R10 3.40286 -0.02164 0.00000 0.23694 0.23681 3.63967 R11 2.08093 -0.00025 0.00000 -0.00342 -0.00342 2.07752 R12 2.12122 -0.00015 0.00000 0.00040 0.00040 2.12161 R13 2.12034 -0.00001 0.00000 0.00367 0.00367 2.12401 R14 2.89050 0.00054 0.00000 -0.00667 -0.00693 2.88357 R15 2.12157 -0.00017 0.00000 -0.00022 -0.00022 2.12135 R16 2.13297 -0.00011 0.00000 0.00076 0.00076 2.13373 R17 2.70389 -0.00098 0.00000 -0.00784 -0.00901 2.69488 R18 2.63132 -0.00067 0.00000 0.00117 0.00052 2.63184 R19 2.68152 0.00339 0.00000 -0.00486 -0.00362 2.67790 R20 2.12151 0.00050 0.00000 -0.01735 -0.01735 2.10416 R21 2.86350 0.00102 0.00000 -0.01154 -0.01078 2.85271 R22 2.04676 0.00202 0.00000 0.00242 0.00242 2.04918 R23 2.74182 0.00221 0.00000 0.00954 0.00944 2.75126 R24 2.31048 -0.00122 0.00000 -0.00023 -0.00023 2.31025 R25 2.30930 -0.00085 0.00000 0.00000 0.00000 2.30931 A1 2.04147 0.00163 0.00000 0.01401 0.01322 2.05468 A2 2.07872 0.00360 0.00000 0.02117 0.01968 2.09840 A3 2.09900 -0.00187 0.00000 -0.00310 -0.00503 2.09397 A4 2.10181 0.00104 0.00000 -0.00260 -0.00254 2.09927 A5 2.11075 -0.00196 0.00000 0.00365 0.00348 2.11423 A6 1.58656 -0.00606 0.00000 -0.01386 -0.01356 1.57301 A7 2.07053 0.00095 0.00000 -0.00106 -0.00095 2.06958 A8 1.54662 0.00453 0.00000 0.00838 0.00809 1.55471 A9 1.59191 0.00031 0.00000 0.00613 0.00627 1.59818 A10 2.00356 0.00063 0.00000 0.01762 0.01551 2.01907 A11 1.95860 -0.00189 0.00000 0.03677 0.03508 1.99368 A12 1.98282 -0.00243 0.00000 -0.04618 -0.04545 1.93737 A13 1.98264 0.00256 0.00000 0.02599 0.02440 2.00704 A14 1.74454 -0.00287 0.00000 -0.01160 -0.01112 1.73342 A15 1.76737 0.00420 0.00000 -0.03961 -0.03916 1.72821 A16 2.06491 0.00280 0.00000 0.00300 0.00300 2.06791 A17 2.08395 -0.00170 0.00000 0.01955 0.01829 2.10225 A18 2.07238 0.00225 0.00000 0.00327 0.00182 2.07420 A19 1.91405 0.00011 0.00000 0.00858 0.00835 1.92239 A20 1.89931 0.00021 0.00000 -0.00961 -0.00948 1.88983 A21 1.95819 -0.00002 0.00000 0.00717 0.00728 1.96547 A22 1.86178 -0.00008 0.00000 -0.00372 -0.00367 1.85811 A23 1.91790 0.00001 0.00000 0.00121 0.00118 1.91907 A24 1.91001 -0.00023 0.00000 -0.00435 -0.00447 1.90554 A25 1.98155 0.00103 0.00000 0.00565 0.00497 1.98652 A26 1.94203 0.00001 0.00000 -0.00188 -0.00154 1.94049 A27 1.83507 -0.00024 0.00000 0.00131 0.00137 1.83644 A28 1.91956 -0.00015 0.00000 0.00387 0.00401 1.92357 A29 1.91144 -0.00067 0.00000 -0.00744 -0.00719 1.90425 A30 1.86895 -0.00007 0.00000 -0.00237 -0.00246 1.86649 A31 1.88554 0.00054 0.00000 -0.00480 -0.00526 1.88028 A32 2.16950 -0.00398 0.00000 -0.05509 -0.05530 2.11420 A33 1.61046 0.00524 0.00000 -0.02017 -0.01795 1.59251 A34 1.92870 -0.00158 0.00000 -0.03351 -0.03614 1.89256 A35 2.01868 -0.00160 0.00000 0.04860 0.04601 2.06470 A36 1.83036 0.00026 0.00000 0.01103 0.00901 1.83937 A37 1.89130 0.00271 0.00000 0.06310 0.06111 1.95241 A38 1.49424 0.00503 0.00000 0.03892 0.03848 1.53272 A39 1.07829 0.00001 0.00000 0.00545 0.00511 1.08341 A40 2.53415 -0.00690 0.00000 -0.06793 -0.06852 2.46564 A41 2.18124 0.00250 0.00000 0.02868 0.02781 2.20905 A42 1.90413 -0.00210 0.00000 -0.01437 -0.01360 1.89054 A43 2.14956 0.00049 0.00000 -0.00251 -0.00317 2.14638 A44 1.89636 0.00113 0.00000 0.00842 0.00865 1.90501 A45 2.01071 -0.00271 0.00000 -0.00620 -0.00632 2.00439 A46 2.37605 0.00159 0.00000 -0.00217 -0.00229 2.37376 A47 1.90787 0.00014 0.00000 -0.00055 0.00088 1.90875 A48 2.06430 -0.00220 0.00000 -0.00866 -0.00945 2.05485 A49 2.31084 0.00207 0.00000 0.00955 0.00875 2.31959 D1 -2.59188 -0.00063 0.00000 -0.03477 -0.03478 -2.62665 D2 0.56501 -0.00227 0.00000 -0.03423 -0.03408 0.53093 D3 -1.03986 0.00107 0.00000 -0.03320 -0.03333 -1.07319 D4 0.92503 -0.00964 0.00000 -0.12404 -0.12455 0.80048 D5 -2.20128 -0.01128 0.00000 -0.12351 -0.12385 -2.32513 D6 2.47704 -0.00794 0.00000 -0.12247 -0.12311 2.35394 D7 0.11145 0.00021 0.00000 -0.02381 -0.02332 0.08813 D8 -2.65495 -0.01000 0.00000 -0.09945 -0.09942 -2.75437 D9 2.87315 0.01058 0.00000 0.07209 0.07179 2.94494 D10 0.10675 0.00036 0.00000 -0.00354 -0.00431 0.10244 D11 -0.46735 0.00318 0.00000 0.03554 0.03528 -0.43207 D12 -2.64408 0.00257 0.00000 0.02747 0.02726 -2.61682 D13 1.62170 0.00278 0.00000 0.03044 0.03014 1.65185 D14 2.68927 0.00157 0.00000 0.03608 0.03599 2.72525 D15 0.51253 0.00096 0.00000 0.02801 0.02797 0.54050 D16 -1.50487 0.00117 0.00000 0.03098 0.03085 -1.47402 D17 1.13449 -0.00378 0.00000 0.02319 0.02337 1.15786 D18 -1.04224 -0.00439 0.00000 0.01513 0.01535 -1.02689 D19 -3.05964 -0.00418 0.00000 0.01810 0.01823 -3.04141 D20 1.22130 0.00013 0.00000 0.03624 0.03629 1.25760 D21 -2.72458 -0.00076 0.00000 0.03809 0.03820 -2.68639 D22 -0.83267 0.00071 0.00000 0.04690 0.04681 -0.78587 D23 -2.96027 0.00130 0.00000 0.03393 0.03399 -2.92629 D24 -0.62297 0.00041 0.00000 0.03579 0.03589 -0.58709 D25 1.26894 0.00188 0.00000 0.04460 0.04450 1.31344 D26 -0.89004 0.00229 0.00000 0.03286 0.03311 -0.85693 D27 1.44726 0.00140 0.00000 0.03472 0.03501 1.48227 D28 -2.94402 0.00287 0.00000 0.04353 0.04362 -2.90040 D29 -3.11368 -0.00167 0.00000 -0.02951 -0.02967 3.13983 D30 -0.34476 0.00762 0.00000 0.04918 0.04879 -0.29597 D31 -0.81534 0.00082 0.00000 0.06146 0.06197 -0.75338 D32 1.95357 0.01011 0.00000 0.14014 0.14043 2.09400 D33 1.17656 0.00333 0.00000 0.00591 0.00583 1.18239 D34 -2.33770 0.01262 0.00000 0.08459 0.08429 -2.25341 D35 2.98608 -0.00131 0.00000 -0.04327 -0.04376 2.94232 D36 -1.26658 -0.00123 0.00000 -0.04840 -0.04894 -1.31552 D37 0.84962 -0.00139 0.00000 -0.05582 -0.05638 0.79324 D38 -0.98832 0.00022 0.00000 0.04226 0.04273 -0.94559 D39 1.04220 0.00030 0.00000 0.03714 0.03755 1.07975 D40 -3.12479 0.00014 0.00000 0.02972 0.03011 -3.09467 D41 0.86558 -0.00005 0.00000 0.01740 0.01733 0.88292 D42 2.89611 0.00003 0.00000 0.01227 0.01216 2.90826 D43 -1.27088 -0.00012 0.00000 0.00486 0.00472 -1.26616 D44 -0.62858 -0.00057 0.00000 0.02113 0.01960 -0.60898 D45 -2.78382 -0.00091 0.00000 0.00200 0.00107 -2.78275 D46 1.56943 -0.00573 0.00000 -0.05187 -0.05119 1.51824 D47 -2.77146 0.00168 0.00000 0.03003 0.02901 -2.74245 D48 1.35648 0.00134 0.00000 0.01090 0.01048 1.36696 D49 -0.57346 -0.00348 0.00000 -0.04297 -0.04178 -0.61524 D50 1.47489 -0.00139 0.00000 0.01779 0.01752 1.49241 D51 -0.68036 -0.00174 0.00000 -0.00134 -0.00101 -0.68136 D52 -2.61029 -0.00655 0.00000 -0.05521 -0.05327 -2.66356 D53 -0.24221 -0.00157 0.00000 0.01721 0.01691 -0.22530 D54 1.94658 -0.00089 0.00000 0.02206 0.02186 1.96844 D55 -2.28724 -0.00146 0.00000 0.01705 0.01695 -2.27028 D56 -2.37648 -0.00171 0.00000 0.00045 0.00025 -2.37623 D57 -0.18770 -0.00103 0.00000 0.00530 0.00521 -0.18249 D58 1.86167 -0.00160 0.00000 0.00028 0.00030 1.86197 D59 1.86783 -0.00148 0.00000 0.00679 0.00661 1.87444 D60 -2.22657 -0.00080 0.00000 0.01163 0.01157 -2.21501 D61 -0.17720 -0.00137 0.00000 0.00662 0.00666 -0.17054 D62 -0.02080 -0.00124 0.00000 -0.00502 -0.00483 -0.02563 D63 3.11000 -0.00020 0.00000 -0.00176 -0.00146 3.10854 D64 0.03056 0.00100 0.00000 0.00780 0.00797 0.03853 D65 -3.12890 0.00194 0.00000 0.02492 0.02493 -3.10397 D66 -0.32226 0.00004 0.00000 -0.01974 -0.01913 -0.34140 D67 -1.20840 -0.00316 0.00000 -0.04570 -0.04547 -1.25387 D68 2.25497 -0.00597 0.00000 -0.08199 -0.08186 2.17311 D69 1.63946 0.00296 0.00000 -0.04764 -0.04816 1.59129 D70 0.75332 -0.00023 0.00000 -0.07360 -0.07450 0.67882 D71 -2.06649 -0.00305 0.00000 -0.10989 -0.11090 -2.17739 D72 -2.56174 0.00561 0.00000 0.06680 0.06783 -2.49391 D73 2.83531 0.00242 0.00000 0.04084 0.04150 2.87681 D74 0.01550 -0.00040 0.00000 0.00455 0.00510 0.02060 D75 -2.40611 0.00588 0.00000 0.08168 0.08126 -2.32484 D76 0.75680 0.00482 0.00000 0.06155 0.06105 0.81785 D77 -0.02879 -0.00038 0.00000 -0.00788 -0.00837 -0.03716 D78 3.13411 -0.00143 0.00000 -0.02801 -0.02858 3.10553 D79 2.13671 -0.00064 0.00000 0.09058 0.09174 2.22845 D80 -0.98357 -0.00170 0.00000 0.07045 0.07153 -0.91205 D81 1.93734 0.00111 0.00000 -0.00936 -0.00846 1.92888 D82 -1.19016 -0.00021 0.00000 -0.01361 -0.01285 -1.20301 D83 0.00221 0.00101 0.00000 0.00009 -0.00037 0.00184 D84 -3.12529 -0.00031 0.00000 -0.00416 -0.00476 -3.13005 D85 -2.82466 -0.00221 0.00000 -0.04240 -0.04219 -2.86685 D86 0.33102 -0.00353 0.00000 -0.04665 -0.04657 0.28445 Item Value Threshold Converged? Maximum Force 0.021644 0.000450 NO RMS Force 0.003810 0.000300 NO Maximum Displacement 0.301512 0.001800 NO RMS Displacement 0.051020 0.001200 NO Predicted change in Energy=-9.061085D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.416153 2.154209 0.495307 2 6 0 1.641372 1.890168 1.085564 3 6 0 1.118912 4.466892 0.395830 4 6 0 0.116507 3.479935 0.189012 5 1 0 -0.384961 1.402762 0.523701 6 1 0 -0.927868 3.801722 0.069188 7 1 0 0.830685 5.508879 0.134497 8 1 0 2.141481 0.922522 0.918686 9 6 0 1.870717 4.321189 1.690007 10 1 0 2.770223 4.993021 1.692386 11 1 0 1.206798 4.674878 2.525137 12 6 0 2.295512 2.881217 1.962866 13 1 0 3.413371 2.790757 1.914152 14 1 0 1.987846 2.597549 3.011574 15 8 0 2.527346 4.148485 -3.199416 16 6 0 2.583632 4.231145 -0.832424 17 6 0 2.995769 2.938604 -1.241819 18 1 0 3.262730 4.817552 -0.173048 19 1 0 3.518372 2.205488 -0.637415 20 6 0 2.960103 2.886220 -2.696341 21 8 0 3.196276 2.045804 -3.552208 22 6 0 2.261001 4.971425 -2.107869 23 8 0 1.835437 6.094638 -2.332923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385382 0.000000 3 C 2.419146 2.718125 0.000000 4 C 1.393253 2.378314 1.421856 0.000000 5 H 1.098755 2.158537 3.415681 2.162900 0.000000 6 H 2.168471 3.359770 2.176800 1.099374 2.501267 7 H 3.399387 3.828422 1.112253 2.151659 4.299939 8 H 2.161726 1.101951 3.725800 3.342650 2.601837 9 C 2.870343 2.515515 1.503773 2.457223 3.868536 10 H 3.877306 3.357118 2.164416 3.404669 4.920465 11 H 3.331532 3.164781 2.141245 2.841496 4.152853 12 C 2.492842 1.476393 2.520785 2.872818 3.382597 13 H 3.376630 2.153509 3.221687 3.784228 4.276355 14 H 2.999728 2.080853 3.330406 3.499624 3.639676 15 O 4.699494 4.924022 3.874385 4.211953 5.466454 16 C 3.282453 3.169654 1.926029 2.773870 4.318724 17 C 3.207382 2.889692 2.922353 3.260440 4.111595 18 H 3.955136 3.575260 2.245560 3.437881 5.044988 19 H 3.302946 2.567336 3.455279 3.725572 4.150732 20 C 4.146582 4.127224 3.930652 4.094362 4.874297 21 O 4.911539 4.893963 5.075836 5.053557 5.463680 22 C 4.256371 4.480636 2.797754 3.478370 5.163490 23 O 5.053735 5.422295 3.257155 4.018899 5.924877 6 7 8 9 10 6 H 0.000000 7 H 2.451767 0.000000 8 H 4.293290 4.834026 0.000000 9 C 3.275512 2.216277 3.495596 0.000000 10 H 4.210682 2.540656 4.190811 1.122709 0.000000 11 H 3.369108 2.559722 4.187421 1.123978 1.799719 12 C 3.850134 3.520406 2.224977 1.525918 2.181337 13 H 4.824137 4.150376 2.469608 2.184547 2.304948 14 H 4.313821 4.253520 2.685051 2.175130 2.844408 15 O 4.768912 3.980490 5.245426 4.936339 4.970106 16 C 3.650746 2.374945 3.769466 2.622788 2.643849 17 C 4.225949 3.631549 3.076066 3.431164 3.589019 18 H 4.318761 2.547029 4.197660 2.378035 1.937317 19 H 4.776642 4.328037 2.441984 3.550754 3.709184 20 C 4.858252 4.407540 4.194601 4.741935 4.871919 21 O 5.762493 5.583968 4.728980 5.866456 6.031035 22 C 4.034435 2.713460 5.056475 3.872853 3.834281 23 O 4.320122 2.727783 6.116978 4.396627 4.276739 11 12 13 14 15 11 H 0.000000 12 C 2.172250 0.000000 13 H 2.965161 1.122570 0.000000 14 H 2.271993 1.129121 1.809361 0.000000 15 O 5.898427 5.320608 5.364423 6.424395 0.000000 16 C 3.655925 3.117526 3.210430 4.218995 2.369103 17 C 4.517192 3.280802 3.186911 4.384470 2.348493 18 H 3.395205 3.040894 2.913245 4.086020 3.185489 19 H 4.630659 2.951857 2.619935 3.976348 3.364702 20 C 5.791132 4.706370 4.633704 5.797319 1.426070 21 O 6.914057 5.650251 5.521157 6.696862 2.234546 22 C 4.760675 4.576139 4.718042 5.649655 1.392711 23 O 5.100161 5.384380 5.607419 6.388779 2.239880 16 17 18 19 20 16 C 0.000000 17 C 1.417082 0.000000 18 H 1.113474 2.178069 0.000000 19 H 2.239432 1.084379 2.665309 0.000000 20 C 2.329107 1.455902 3.191964 2.239250 0.000000 21 O 3.542354 2.484994 4.371010 2.936880 1.222532 22 C 1.509591 2.328581 2.184186 3.375445 2.276648 23 O 2.506771 3.535171 2.886723 4.564265 3.419195 21 22 23 21 O 0.000000 22 C 3.394129 0.000000 23 O 4.442026 1.222032 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.847651 -0.895701 1.363231 2 6 0 2.097325 -1.385289 0.091521 3 6 0 1.176285 1.164507 0.287554 4 6 0 1.428467 0.428083 1.477410 5 1 0 2.226004 -1.429795 2.245759 6 1 0 1.561850 0.975268 2.421561 7 1 0 0.842459 2.215503 0.432728 8 1 0 1.954077 -2.455201 -0.129984 9 6 0 2.206871 0.968236 -0.789806 10 1 0 1.842371 1.404960 -1.757736 11 1 0 3.127902 1.546685 -0.506211 12 6 0 2.577256 -0.498830 -0.987180 13 1 0 2.226059 -0.855735 -1.991890 14 1 0 3.701713 -0.600784 -0.976394 15 8 0 -2.569814 0.182090 0.175957 16 6 0 -0.364326 0.473111 -0.638770 17 6 0 -0.658530 -0.913094 -0.638282 18 1 0 -0.031474 0.941749 -1.592402 19 1 0 -0.118091 -1.688438 -1.169925 20 6 0 -2.013241 -1.093209 -0.136317 21 8 0 -2.752239 -2.042904 0.079427 22 6 0 -1.596796 1.144383 -0.082641 23 8 0 -1.870278 2.309890 0.162637 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3048556 0.6417383 0.5219248 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.7420003649 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.119665922472E-02 A.U. after 15 cycles Convg = 0.9447D-08 -V/T = 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004833237 -0.003314346 0.026034468 2 6 -0.001240527 -0.005861196 -0.018781397 3 6 -0.011245378 -0.004562108 -0.006579439 4 6 0.004113171 0.022145355 0.022742613 5 1 0.004026830 -0.006940395 -0.017340583 6 1 0.000817577 -0.001600087 -0.019856708 7 1 0.003668017 -0.001300702 -0.000510441 8 1 -0.003550764 -0.002311478 0.008982454 9 6 0.004499829 -0.004160981 -0.001475293 10 1 -0.000108585 -0.000061987 0.001818446 11 1 -0.000995629 -0.000071686 -0.000865747 12 6 0.002163913 0.002839127 -0.004348740 13 1 -0.000255482 -0.000267203 -0.001093206 14 1 0.001818455 0.000623732 0.000425268 15 8 0.000576331 -0.001491434 -0.000701832 16 6 0.014263682 0.002786735 -0.003185848 17 6 0.000534816 0.014968740 0.017092177 18 1 -0.003011206 -0.001618098 0.002005027 19 1 -0.002240357 -0.002634483 0.000311836 20 6 -0.013529775 -0.007240892 -0.006070177 21 8 0.001883802 0.002240548 0.000994355 22 6 -0.008257754 -0.000940539 0.001019369 23 8 0.001235800 -0.001226622 -0.000616600 ------------------------------------------------------------------- Cartesian Forces: Max 0.026034468 RMS 0.007983944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012985312 RMS 0.003378568 Search for a saddle point. Step number 10 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05874 -0.00600 0.00329 0.00621 0.00694 Eigenvalues --- 0.00981 0.01154 0.01417 0.01918 0.02158 Eigenvalues --- 0.02183 0.02657 0.03008 0.03077 0.03201 Eigenvalues --- 0.03489 0.03636 0.03708 0.03710 0.03967 Eigenvalues --- 0.04072 0.04229 0.04488 0.04537 0.04860 Eigenvalues --- 0.05501 0.05703 0.06340 0.06677 0.07176 Eigenvalues --- 0.07363 0.07431 0.09197 0.10112 0.12451 Eigenvalues --- 0.14060 0.16238 0.16829 0.18201 0.19449 Eigenvalues --- 0.25821 0.27110 0.29110 0.30470 0.30621 Eigenvalues --- 0.31731 0.32148 0.32214 0.32321 0.32474 Eigenvalues --- 0.32770 0.33025 0.34021 0.36421 0.36896 Eigenvalues --- 0.38163 0.40232 0.41152 0.42498 0.51773 Eigenvalues --- 0.56137 1.11594 1.12470 Eigenvectors required to have negative eigenvalues: R10 R6 D32 D79 D71 1 0.71487 0.28931 0.15758 0.15569 -0.15317 D80 D69 A33 D5 D31 1 0.14046 -0.13378 -0.12699 -0.12417 0.11489 RFO step: Lambda0=7.959164352D-04 Lambda=-2.97092892D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.348 Iteration 1 RMS(Cart)= 0.05876975 RMS(Int)= 0.00397236 Iteration 2 RMS(Cart)= 0.00674268 RMS(Int)= 0.00052577 Iteration 3 RMS(Cart)= 0.00000829 RMS(Int)= 0.00052574 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61799 -0.00871 0.00000 -0.00473 -0.00489 2.61310 R2 2.63287 0.01299 0.00000 0.01567 0.01515 2.64802 R3 2.07635 0.00136 0.00000 -0.00293 -0.00293 2.07341 R4 2.08239 -0.00094 0.00000 0.00004 0.00004 2.08243 R5 2.78998 0.00201 0.00000 0.01359 0.01347 2.80345 R6 5.46073 -0.00782 0.00000 -0.24980 -0.24999 5.21074 R7 2.68692 -0.01080 0.00000 -0.01951 -0.01982 2.66709 R8 2.10185 -0.00205 0.00000 -0.00634 -0.00634 2.09552 R9 2.84172 0.00174 0.00000 -0.00236 -0.00211 2.83961 R10 3.63967 -0.00563 0.00000 -0.04395 -0.04355 3.59612 R11 2.07752 0.00092 0.00000 -0.00354 -0.00354 2.07397 R12 2.12161 -0.00012 0.00000 -0.00073 -0.00073 2.12089 R13 2.12401 -0.00008 0.00000 -0.00057 -0.00057 2.12344 R14 2.88357 0.00183 0.00000 0.00179 0.00191 2.88548 R15 2.12135 -0.00019 0.00000 -0.00042 -0.00042 2.12093 R16 2.13373 -0.00026 0.00000 -0.00174 -0.00174 2.13199 R17 2.69488 -0.00119 0.00000 -0.00871 -0.00894 2.68594 R18 2.63184 0.00086 0.00000 0.00444 0.00472 2.63656 R19 2.67790 -0.00900 0.00000 -0.02341 -0.02287 2.65503 R20 2.10416 -0.00150 0.00000 -0.00581 -0.00581 2.09835 R21 2.85271 0.00065 0.00000 -0.00374 -0.00333 2.84938 R22 2.04918 0.00088 0.00000 0.00581 0.00581 2.05499 R23 2.75126 0.00542 0.00000 0.01831 0.01789 2.76915 R24 2.31025 -0.00187 0.00000 -0.00234 -0.00234 2.30791 R25 2.30931 -0.00144 0.00000 -0.00249 -0.00249 2.30682 A1 2.05468 -0.00008 0.00000 0.00045 0.00053 2.05522 A2 2.09840 0.00198 0.00000 0.00765 0.00704 2.10544 A3 2.09397 0.00016 0.00000 0.00442 0.00390 2.09787 A4 2.09927 0.00061 0.00000 0.01674 0.01626 2.11552 A5 2.11423 -0.00033 0.00000 -0.01340 -0.01325 2.10099 A6 1.57301 -0.00497 0.00000 -0.01029 -0.01004 1.56297 A7 2.06958 -0.00027 0.00000 -0.00397 -0.00454 2.06504 A8 1.55471 0.00420 0.00000 0.03289 0.03339 1.58810 A9 1.59818 -0.00026 0.00000 0.01783 0.01710 1.61528 A10 2.01907 0.00069 0.00000 0.00751 0.00644 2.02552 A11 1.99368 0.00059 0.00000 0.00979 0.00981 2.00349 A12 1.93737 -0.00369 0.00000 -0.03325 -0.03313 1.90425 A13 2.00704 0.00181 0.00000 0.01658 0.01647 2.02351 A14 1.73342 -0.00228 0.00000 -0.01720 -0.01715 1.71626 A15 1.72821 0.00202 0.00000 0.00615 0.00601 1.73422 A16 2.06791 0.00110 0.00000 0.00286 0.00272 2.07062 A17 2.10225 -0.00125 0.00000 -0.00674 -0.00732 2.09493 A18 2.07420 0.00250 0.00000 0.01724 0.01682 2.09102 A19 1.92239 0.00080 0.00000 0.00641 0.00642 1.92881 A20 1.88983 -0.00055 0.00000 -0.00466 -0.00459 1.88524 A21 1.96547 -0.00012 0.00000 -0.00548 -0.00560 1.95986 A22 1.85811 -0.00016 0.00000 0.00135 0.00134 1.85945 A23 1.91907 -0.00070 0.00000 -0.00123 -0.00131 1.91776 A24 1.90554 0.00073 0.00000 0.00394 0.00408 1.90962 A25 1.98652 0.00122 0.00000 0.00899 0.00865 1.99517 A26 1.94049 -0.00072 0.00000 -0.00902 -0.00886 1.93163 A27 1.83644 0.00026 0.00000 0.00429 0.00436 1.84080 A28 1.92357 -0.00026 0.00000 -0.00026 -0.00033 1.92324 A29 1.90425 -0.00049 0.00000 -0.00503 -0.00477 1.89947 A30 1.86649 -0.00005 0.00000 0.00078 0.00073 1.86722 A31 1.88028 -0.00095 0.00000 -0.00238 -0.00230 1.87798 A32 2.11420 -0.00159 0.00000 -0.03541 -0.03531 2.07890 A33 1.59251 0.00224 0.00000 0.01898 0.01941 1.61192 A34 1.89256 -0.00519 0.00000 -0.03486 -0.03554 1.85703 A35 2.06470 -0.00086 0.00000 0.01225 0.01183 2.07653 A36 1.83937 0.00256 0.00000 0.01215 0.01079 1.85016 A37 1.95241 0.00240 0.00000 0.02549 0.02555 1.97796 A38 1.53272 0.00492 0.00000 0.05882 0.05981 1.59253 A39 1.08341 -0.00079 0.00000 0.04047 0.04002 1.12343 A40 2.46564 -0.00778 0.00000 -0.08953 -0.09063 2.37501 A41 2.20905 0.00121 0.00000 0.02416 0.02115 2.23020 A42 1.89054 -0.00055 0.00000 -0.00795 -0.00666 1.88388 A43 2.14638 0.00028 0.00000 -0.02152 -0.02021 2.12617 A44 1.90501 -0.00032 0.00000 0.00228 0.00165 1.90665 A45 2.00439 -0.00021 0.00000 0.00463 0.00491 2.00930 A46 2.37376 0.00054 0.00000 -0.00681 -0.00653 2.36723 A47 1.90875 -0.00077 0.00000 -0.00426 -0.00366 1.90509 A48 2.05485 -0.00062 0.00000 -0.00266 -0.00298 2.05187 A49 2.31959 0.00139 0.00000 0.00692 0.00660 2.32619 D1 -2.62665 -0.00114 0.00000 -0.03486 -0.03491 -2.66156 D2 0.53093 -0.00249 0.00000 0.01140 0.01157 0.54250 D3 -1.07319 0.00081 0.00000 -0.00292 -0.00208 -1.07527 D4 0.80048 -0.00909 0.00000 -0.08385 -0.08413 0.71634 D5 -2.32513 -0.01044 0.00000 -0.03759 -0.03765 -2.36278 D6 2.35394 -0.00713 0.00000 -0.05190 -0.05130 2.30263 D7 0.08813 0.00019 0.00000 -0.01512 -0.01518 0.07295 D8 -2.75437 -0.00903 0.00000 -0.06823 -0.06805 -2.82242 D9 2.94494 0.00843 0.00000 0.03429 0.03436 2.97930 D10 0.10244 -0.00080 0.00000 -0.01882 -0.01852 0.08393 D11 -0.43207 0.00249 0.00000 -0.01232 -0.01242 -0.44449 D12 -2.61682 0.00247 0.00000 -0.01169 -0.01152 -2.62834 D13 1.65185 0.00274 0.00000 -0.01063 -0.01049 1.64136 D14 2.72525 0.00115 0.00000 0.03299 0.03254 2.75780 D15 0.54050 0.00113 0.00000 0.03361 0.03345 0.57395 D16 -1.47402 0.00140 0.00000 0.03468 0.03447 -1.43955 D17 1.15786 -0.00349 0.00000 -0.01409 -0.01454 1.14332 D18 -1.02689 -0.00350 0.00000 -0.01346 -0.01364 -1.04053 D19 -3.04141 -0.00324 0.00000 -0.01240 -0.01261 -3.05402 D20 1.25760 0.00136 0.00000 -0.00018 -0.00110 1.25650 D21 -2.68639 -0.00047 0.00000 -0.03802 -0.03631 -2.72270 D22 -0.78587 0.00013 0.00000 -0.01460 -0.01396 -0.79982 D23 -2.92629 0.00203 0.00000 0.01652 0.01507 -2.91121 D24 -0.58709 0.00020 0.00000 -0.02132 -0.02014 -0.60722 D25 1.31344 0.00080 0.00000 0.00210 0.00222 1.31565 D26 -0.85693 0.00186 0.00000 0.01322 0.01225 -0.84468 D27 1.48227 0.00003 0.00000 -0.02462 -0.02296 1.45931 D28 -2.90040 0.00062 0.00000 -0.00120 -0.00060 -2.90100 D29 3.13983 -0.00273 0.00000 -0.03830 -0.03860 3.10123 D30 -0.29597 0.00570 0.00000 0.00981 0.00996 -0.28601 D31 -0.75338 0.00170 0.00000 0.00891 0.00880 -0.74458 D32 2.09400 0.01013 0.00000 0.05702 0.05736 2.15136 D33 1.18239 0.00223 0.00000 0.00136 0.00102 1.18342 D34 -2.25341 0.01066 0.00000 0.04947 0.04958 -2.20383 D35 2.94232 -0.00212 0.00000 -0.01254 -0.01252 2.92980 D36 -1.31552 -0.00218 0.00000 -0.01007 -0.01003 -1.32555 D37 0.79324 -0.00172 0.00000 -0.01177 -0.01155 0.78169 D38 -0.94559 0.00179 0.00000 0.03037 0.03042 -0.91518 D39 1.07975 0.00173 0.00000 0.03284 0.03290 1.11265 D40 -3.09467 0.00219 0.00000 0.03113 0.03138 -3.06329 D41 0.88292 0.00076 0.00000 0.01874 0.01875 0.90167 D42 2.90826 0.00070 0.00000 0.02121 0.02124 2.92950 D43 -1.26616 0.00117 0.00000 0.01950 0.01972 -1.24644 D44 -0.60898 -0.00169 0.00000 -0.02608 -0.02681 -0.63579 D45 -2.78275 -0.00159 0.00000 -0.03992 -0.03998 -2.82272 D46 1.51824 -0.00411 0.00000 -0.06832 -0.06782 1.45042 D47 -2.74245 0.00039 0.00000 -0.01068 -0.01159 -2.75405 D48 1.36696 0.00049 0.00000 -0.02452 -0.02476 1.34221 D49 -0.61524 -0.00203 0.00000 -0.05292 -0.05260 -0.66784 D50 1.49241 -0.00144 0.00000 -0.02515 -0.02585 1.46655 D51 -0.68136 -0.00134 0.00000 -0.03899 -0.03901 -0.72038 D52 -2.66356 -0.00386 0.00000 -0.06739 -0.06686 -2.73042 D53 -0.22530 -0.00010 0.00000 0.01577 0.01573 -0.20957 D54 1.96844 -0.00033 0.00000 0.01043 0.01026 1.97870 D55 -2.27028 -0.00084 0.00000 0.00824 0.00815 -2.26213 D56 -2.37623 -0.00053 0.00000 0.01226 0.01234 -2.36389 D57 -0.18249 -0.00077 0.00000 0.00692 0.00688 -0.17561 D58 1.86197 -0.00127 0.00000 0.00474 0.00477 1.86674 D59 1.87444 -0.00037 0.00000 0.00905 0.00911 1.88355 D60 -2.21501 -0.00060 0.00000 0.00371 0.00365 -2.21136 D61 -0.17054 -0.00111 0.00000 0.00153 0.00153 -0.16901 D62 -0.02563 -0.00117 0.00000 -0.00693 -0.00665 -0.03228 D63 3.10854 0.00013 0.00000 0.00328 0.00371 3.11225 D64 0.03853 0.00082 0.00000 0.00501 0.00498 0.04352 D65 -3.10397 0.00158 0.00000 0.01399 0.01382 -3.09015 D66 -0.34140 -0.00003 0.00000 0.00824 0.00863 -0.33277 D67 -1.25387 -0.00293 0.00000 -0.08996 -0.09037 -1.34424 D68 2.17311 -0.00647 0.00000 -0.06541 -0.06513 2.10798 D69 1.59129 0.00115 0.00000 0.01708 0.01733 1.60862 D70 0.67882 -0.00176 0.00000 -0.08112 -0.08166 0.59716 D71 -2.17739 -0.00530 0.00000 -0.05656 -0.05642 -2.23381 D72 -2.49391 0.00597 0.00000 0.07094 0.07142 -2.42249 D73 2.87681 0.00306 0.00000 -0.02725 -0.02758 2.84923 D74 0.02060 -0.00048 0.00000 -0.00270 -0.00234 0.01826 D75 -2.32484 0.00338 0.00000 0.05695 0.05649 -2.26835 D76 0.81785 0.00246 0.00000 0.04610 0.04574 0.86359 D77 -0.03716 -0.00026 0.00000 -0.00158 -0.00176 -0.03892 D78 3.10553 -0.00118 0.00000 -0.01243 -0.01251 3.09302 D79 2.22845 0.00223 0.00000 0.04091 0.04111 2.26956 D80 -0.91205 0.00130 0.00000 0.03006 0.03036 -0.88169 D81 1.92888 0.00273 0.00000 0.02698 0.02748 1.95636 D82 -1.20301 0.00104 0.00000 0.01356 0.01397 -1.18904 D83 0.00184 0.00105 0.00000 0.00611 0.00571 0.00755 D84 -3.13005 -0.00064 0.00000 -0.00731 -0.00779 -3.13785 D85 -2.86685 -0.00252 0.00000 0.02061 0.02109 -2.84575 D86 0.28445 -0.00421 0.00000 0.00719 0.00759 0.29203 Item Value Threshold Converged? Maximum Force 0.012985 0.000450 NO RMS Force 0.003379 0.000300 NO Maximum Displacement 0.287814 0.001800 NO RMS Displacement 0.062915 0.001200 NO Predicted change in Energy=-1.167155D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.467626 2.174626 0.420073 2 6 0 1.681047 1.897593 1.022551 3 6 0 1.148657 4.495655 0.404205 4 6 0 0.168423 3.514876 0.141213 5 1 0 -0.319469 1.411761 0.371396 6 1 0 -0.869054 3.817860 -0.049441 7 1 0 0.881723 5.536629 0.130751 8 1 0 2.183148 0.927677 0.875909 9 6 0 1.877415 4.324639 1.707138 10 1 0 2.775972 4.995964 1.746239 11 1 0 1.193364 4.657302 2.534216 12 6 0 2.299673 2.877323 1.948979 13 1 0 3.418514 2.791384 1.927284 14 1 0 1.965353 2.568054 2.981172 15 8 0 2.420061 4.086080 -3.151201 16 6 0 2.604565 4.259280 -0.798210 17 6 0 2.984179 2.957057 -1.164377 18 1 0 3.287765 4.859724 -0.161271 19 1 0 3.554549 2.239880 -0.578807 20 6 0 2.864990 2.844839 -2.620575 21 8 0 3.055967 1.966198 -3.447057 22 6 0 2.216512 4.954753 -2.078552 23 8 0 1.776432 6.065904 -2.327192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382793 0.000000 3 C 2.418932 2.723182 0.000000 4 C 1.401269 2.383358 1.411365 0.000000 5 H 1.097202 2.159190 3.415681 2.171202 0.000000 6 H 2.169649 3.367434 2.176317 1.097500 2.503690 7 H 3.399742 3.831032 1.108899 2.143920 4.302942 8 H 2.169259 1.101974 3.744750 3.360431 2.598454 9 C 2.875169 2.529381 1.502655 2.455299 3.885276 10 H 3.879063 3.364891 2.167838 3.401330 4.931376 11 H 3.340655 3.184173 2.136605 2.842905 4.183299 12 C 2.487515 1.483522 2.515982 2.866482 3.390656 13 H 3.370433 2.153183 3.221268 3.778437 4.277461 14 H 2.992858 2.089627 3.320150 3.491532 3.656276 15 O 4.496627 4.770307 3.798043 4.029409 5.202471 16 C 3.224361 3.121798 1.902983 2.715040 4.245742 17 C 3.075015 2.757403 2.863019 3.153444 3.957352 18 H 3.937118 3.571722 2.242341 3.410339 5.018399 19 H 3.245168 2.488277 3.441388 3.689159 4.073903 20 C 3.929642 3.946057 3.849713 3.917640 4.598520 21 O 4.658073 4.676805 4.986803 4.859218 5.126554 22 C 4.126843 4.387459 2.741381 3.345934 4.998624 23 O 4.939887 5.348336 3.212524 3.896981 5.773754 6 7 8 9 10 6 H 0.000000 7 H 2.460052 0.000000 8 H 4.304111 4.846794 0.000000 9 C 3.299316 2.223808 3.510522 0.000000 10 H 4.230675 2.547607 4.202366 1.122325 0.000000 11 H 3.410794 2.578175 4.199972 1.123676 1.800069 12 C 3.862528 3.519722 2.228492 1.526929 2.180965 13 H 4.831598 4.147193 2.470815 2.185022 2.303435 14 H 4.333646 4.255771 2.677761 2.171746 2.841990 15 O 4.528922 3.904073 5.123403 4.894368 4.993945 16 C 3.580717 2.337258 3.752312 2.609558 2.654488 17 C 4.102618 3.570976 2.987106 3.367612 3.559801 18 H 4.286855 2.516448 4.213896 2.401324 1.979668 19 H 4.726364 4.303025 2.391405 3.519168 3.688905 20 C 4.636873 4.329997 4.045469 4.679126 4.868710 21 O 5.511646 5.502365 4.530825 5.789383 6.018987 22 C 3.864005 2.645989 4.994727 3.852724 3.865711 23 O 4.152162 2.668730 6.068497 4.395228 4.328590 11 12 13 14 15 11 H 0.000000 12 C 2.175948 0.000000 13 H 2.966700 1.122347 0.000000 14 H 2.271716 1.128201 1.808931 0.000000 15 O 5.844233 5.242846 5.335182 6.333811 0.000000 16 C 3.640739 3.090277 3.200868 4.189578 2.366560 17 C 4.447184 3.188714 3.126415 4.286596 2.353804 18 H 3.419523 3.059313 2.942310 4.107976 3.207978 19 H 4.594566 2.893225 2.569661 3.912377 3.363440 20 C 5.714126 4.604505 4.581733 5.680275 1.421340 21 O 6.818135 5.524431 5.449396 6.547808 2.232892 22 C 4.734231 4.532510 4.708684 5.600019 1.395207 23 O 5.094843 5.359708 5.614222 6.359982 2.238963 16 17 18 19 20 16 C 0.000000 17 C 1.404980 0.000000 18 H 1.110400 2.172218 0.000000 19 H 2.242450 1.087454 2.666288 0.000000 20 C 2.321525 1.465371 3.207286 2.238366 0.000000 21 O 3.532474 2.489494 4.384360 2.924097 1.221292 22 C 1.507828 2.327191 2.198313 3.377886 2.272895 23 O 2.507485 3.532099 2.903483 4.566948 3.412667 21 22 23 21 O 0.000000 22 C 3.392485 0.000000 23 O 4.438344 1.220716 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.690346 -0.913179 1.366909 2 6 0 2.000866 -1.394065 0.108162 3 6 0 1.142245 1.183625 0.292560 4 6 0 1.291951 0.425996 1.473889 5 1 0 1.961875 -1.481649 2.265222 6 1 0 1.325986 0.933142 2.446592 7 1 0 0.787278 2.225906 0.424115 8 1 0 1.884068 -2.461309 -0.140225 9 6 0 2.227995 0.982758 -0.726641 10 1 0 1.933266 1.436588 -1.709893 11 1 0 3.139507 1.539593 -0.377744 12 6 0 2.576458 -0.491402 -0.918839 13 1 0 2.285355 -0.827136 -1.949471 14 1 0 3.694755 -0.615129 -0.835524 15 8 0 -2.511225 0.152836 0.171056 16 6 0 -0.338311 0.510639 -0.695564 17 6 0 -0.582067 -0.873007 -0.704381 18 1 0 0.003377 1.002631 -1.630540 19 1 0 -0.056305 -1.638518 -1.270175 20 6 0 -1.924771 -1.098198 -0.162397 21 8 0 -2.625934 -2.074115 0.055573 22 6 0 -1.570292 1.146080 -0.102283 23 8 0 -1.868550 2.297579 0.172016 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2993465 0.6762374 0.5427503 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.7034671343 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.969927752453E-02 A.U. after 15 cycles Convg = 0.8770D-08 -V/T = 0.9998 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 0.000472597 0.004141850 0.020194471 2 6 0.002531482 0.000391776 -0.015140560 3 6 -0.001588423 -0.000639261 -0.007913463 4 6 -0.003813692 0.003464956 0.022240177 5 1 0.003610017 -0.005526168 -0.015929277 6 1 0.000982055 -0.000430230 -0.017690220 7 1 0.001537115 0.001738259 0.001779582 8 1 -0.003978652 -0.001400824 0.007432534 9 6 0.003811401 -0.005077884 -0.000966110 10 1 -0.000250426 -0.000042053 0.001109930 11 1 -0.000655709 -0.000270915 -0.000307000 12 6 0.002067291 0.000584090 -0.005255059 13 1 -0.000119651 0.000069841 -0.000916964 14 1 0.001544210 0.000101498 0.000414453 15 8 -0.000478185 0.000003743 -0.000247712 16 6 0.006942096 0.012217723 0.003161046 17 6 0.004958320 -0.000417125 0.008296154 18 1 -0.001350213 0.000240991 0.001797985 19 1 -0.002066063 -0.000246086 -0.000140539 20 6 -0.010981968 -0.007787834 0.000286303 21 8 0.001711565 0.000354643 -0.000691557 22 6 -0.005607665 -0.002298507 -0.000766358 23 8 0.000722497 0.000827517 -0.000747816 ------------------------------------------------------------------- Cartesian Forces: Max 0.022240177 RMS 0.006084262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009128067 RMS 0.002518201 Search for a saddle point. Step number 11 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06004 -0.00875 0.00330 0.00606 0.00691 Eigenvalues --- 0.00964 0.01178 0.01361 0.01873 0.02150 Eigenvalues --- 0.02226 0.02721 0.03066 0.03149 0.03272 Eigenvalues --- 0.03568 0.03639 0.03707 0.03768 0.03957 Eigenvalues --- 0.03986 0.04268 0.04470 0.04581 0.04871 Eigenvalues --- 0.05511 0.05755 0.06287 0.06670 0.07178 Eigenvalues --- 0.07364 0.07460 0.09199 0.10123 0.12462 Eigenvalues --- 0.14116 0.16241 0.16826 0.18243 0.19787 Eigenvalues --- 0.26011 0.27106 0.29136 0.30485 0.30681 Eigenvalues --- 0.31754 0.32185 0.32219 0.32322 0.32515 Eigenvalues --- 0.32817 0.33034 0.34023 0.36426 0.36907 Eigenvalues --- 0.38414 0.40326 0.41170 0.42529 0.51883 Eigenvalues --- 0.56197 1.11594 1.12496 Eigenvectors required to have negative eigenvalues: R10 R6 D32 D79 D71 1 -0.70356 -0.34525 -0.14658 -0.14633 0.14140 D69 D80 A33 R2 D5 1 0.13856 -0.13370 0.12603 -0.11786 0.11760 RFO step: Lambda0=5.668171023D-06 Lambda=-2.51437839D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.408 Iteration 1 RMS(Cart)= 0.06287841 RMS(Int)= 0.00449941 Iteration 2 RMS(Cart)= 0.00768175 RMS(Int)= 0.00044397 Iteration 3 RMS(Cart)= 0.00001061 RMS(Int)= 0.00044391 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61310 -0.00412 0.00000 -0.00758 -0.00746 2.60564 R2 2.64802 0.00298 0.00000 -0.01359 -0.01336 2.63465 R3 2.07341 0.00196 0.00000 0.00250 0.00250 2.07592 R4 2.08243 -0.00157 0.00000 -0.00044 -0.00044 2.08199 R5 2.80345 -0.00071 0.00000 -0.00530 -0.00558 2.79787 R6 5.21074 -0.00848 0.00000 -0.25640 -0.25660 4.95413 R7 2.66709 0.00011 0.00000 0.00388 0.00397 2.67106 R8 2.09552 0.00082 0.00000 0.00031 0.00031 2.09583 R9 2.83961 0.00150 0.00000 -0.00266 -0.00250 2.83710 R10 3.59612 -0.00471 0.00000 0.03778 0.03794 3.63406 R11 2.07397 0.00203 0.00000 0.00030 0.00030 2.07428 R12 2.12089 -0.00019 0.00000 -0.00098 -0.00098 2.11991 R13 2.12344 0.00009 0.00000 0.00074 0.00074 2.12418 R14 2.88548 0.00093 0.00000 -0.00352 -0.00373 2.88175 R15 2.12093 -0.00011 0.00000 -0.00029 -0.00029 2.12064 R16 2.13199 -0.00011 0.00000 -0.00048 -0.00048 2.13151 R17 2.68594 0.00178 0.00000 -0.00098 -0.00128 2.68467 R18 2.63656 0.00167 0.00000 0.00279 0.00278 2.63934 R19 2.65503 0.00252 0.00000 0.01906 0.01930 2.67433 R20 2.09835 0.00033 0.00000 -0.00555 -0.00555 2.09280 R21 2.84938 0.00148 0.00000 -0.00174 -0.00144 2.84794 R22 2.05499 -0.00100 0.00000 -0.00253 -0.00253 2.05246 R23 2.76915 0.00126 0.00000 0.00435 0.00416 2.77331 R24 2.30791 0.00048 0.00000 -0.00062 -0.00062 2.30728 R25 2.30682 0.00065 0.00000 -0.00007 -0.00007 2.30675 A1 2.05522 0.00084 0.00000 -0.00244 -0.00218 2.05303 A2 2.10544 0.00138 0.00000 0.00802 0.00708 2.11252 A3 2.09787 -0.00084 0.00000 0.00737 0.00638 2.10424 A4 2.11552 -0.00008 0.00000 -0.00545 -0.00578 2.10975 A5 2.10099 0.00083 0.00000 0.01518 0.01504 2.11603 A6 1.56297 -0.00274 0.00000 0.00739 0.00718 1.57016 A7 2.06504 -0.00072 0.00000 -0.01210 -0.01247 2.05257 A8 1.58810 0.00193 0.00000 0.00895 0.00922 1.59732 A9 1.61528 0.00033 0.00000 0.02248 0.02219 1.63747 A10 2.02552 0.00055 0.00000 0.00809 0.00795 2.03347 A11 2.00349 -0.00015 0.00000 0.01329 0.01288 2.01637 A12 1.90425 -0.00235 0.00000 -0.03390 -0.03375 1.87049 A13 2.02351 0.00149 0.00000 0.00331 0.00302 2.02652 A14 1.71626 -0.00110 0.00000 0.01025 0.01022 1.72648 A15 1.73422 0.00088 0.00000 -0.01196 -0.01170 1.72252 A16 2.07062 0.00001 0.00000 -0.00412 -0.00431 2.06631 A17 2.09493 -0.00035 0.00000 0.02359 0.02233 2.11726 A18 2.09102 0.00198 0.00000 -0.00178 -0.00324 2.08778 A19 1.92881 0.00029 0.00000 0.00357 0.00343 1.93225 A20 1.88524 0.00003 0.00000 -0.00398 -0.00405 1.88119 A21 1.95986 -0.00019 0.00000 -0.00102 -0.00068 1.95918 A22 1.85945 -0.00009 0.00000 0.00115 0.00121 1.86066 A23 1.91776 0.00008 0.00000 -0.00004 -0.00010 1.91767 A24 1.90962 -0.00012 0.00000 0.00034 0.00019 1.90981 A25 1.99517 0.00088 0.00000 -0.00658 -0.00670 1.98847 A26 1.93163 -0.00039 0.00000 0.00027 0.00034 1.93197 A27 1.84080 0.00000 0.00000 0.00755 0.00755 1.84834 A28 1.92324 0.00015 0.00000 0.00336 0.00334 1.92658 A29 1.89947 -0.00066 0.00000 -0.00203 -0.00193 1.89754 A30 1.86722 -0.00007 0.00000 -0.00229 -0.00231 1.86491 A31 1.87798 0.00151 0.00000 0.00481 0.00474 1.88271 A32 2.07890 -0.00249 0.00000 -0.03864 -0.03888 2.04002 A33 1.61192 0.00244 0.00000 0.01533 0.01579 1.62771 A34 1.85703 -0.00226 0.00000 -0.02055 -0.02166 1.83537 A35 2.07653 -0.00029 0.00000 0.01524 0.01508 2.09161 A36 1.85016 0.00026 0.00000 -0.00279 -0.00374 1.84642 A37 1.97796 0.00228 0.00000 0.02983 0.02984 2.00779 A38 1.59253 0.00307 0.00000 0.04737 0.04754 1.64007 A39 1.12343 -0.00020 0.00000 0.03606 0.03716 1.16059 A40 2.37501 -0.00652 0.00000 -0.10094 -0.10133 2.27367 A41 2.23020 0.00032 0.00000 0.00242 0.00018 2.23037 A42 1.88388 0.00044 0.00000 -0.00101 -0.00037 1.88351 A43 2.12617 0.00015 0.00000 -0.00145 0.00005 2.12622 A44 1.90665 -0.00114 0.00000 -0.00198 -0.00223 1.90442 A45 2.00930 0.00028 0.00000 0.00324 0.00334 2.01263 A46 2.36723 0.00086 0.00000 -0.00130 -0.00119 2.36604 A47 1.90509 -0.00108 0.00000 0.00107 0.00155 1.90663 A48 2.05187 -0.00009 0.00000 -0.00456 -0.00483 2.04704 A49 2.32619 0.00116 0.00000 0.00338 0.00311 2.32930 D1 -2.66156 -0.00163 0.00000 -0.05112 -0.05116 -2.71273 D2 0.54250 -0.00224 0.00000 -0.00550 -0.00549 0.53701 D3 -1.07527 -0.00104 0.00000 -0.03619 -0.03613 -1.11140 D4 0.71634 -0.00806 0.00000 -0.11312 -0.11328 0.60306 D5 -2.36278 -0.00867 0.00000 -0.06749 -0.06761 -2.43039 D6 2.30263 -0.00746 0.00000 -0.09818 -0.09825 2.20438 D7 0.07295 0.00045 0.00000 0.00291 0.00309 0.07604 D8 -2.82242 -0.00729 0.00000 -0.07714 -0.07772 -2.90014 D9 2.97930 0.00716 0.00000 0.06472 0.06501 3.04430 D10 0.08393 -0.00058 0.00000 -0.01532 -0.01580 0.06812 D11 -0.44449 0.00210 0.00000 -0.00409 -0.00418 -0.44866 D12 -2.62834 0.00153 0.00000 -0.00370 -0.00374 -2.63207 D13 1.64136 0.00179 0.00000 -0.00528 -0.00535 1.63601 D14 2.75780 0.00149 0.00000 0.04004 0.03985 2.79765 D15 0.57395 0.00092 0.00000 0.04043 0.04029 0.61424 D16 -1.43955 0.00118 0.00000 0.03884 0.03868 -1.40087 D17 1.14332 -0.00084 0.00000 0.01850 0.01857 1.16190 D18 -1.04053 -0.00141 0.00000 0.01890 0.01901 -1.02151 D19 -3.05402 -0.00114 0.00000 0.01731 0.01740 -3.03662 D20 1.25650 0.00136 0.00000 0.00322 0.00234 1.25884 D21 -2.72270 -0.00011 0.00000 -0.03811 -0.03680 -2.75950 D22 -0.79982 0.00077 0.00000 0.00641 0.00653 -0.79329 D23 -2.91121 0.00124 0.00000 -0.00211 -0.00319 -2.91441 D24 -0.60722 -0.00023 0.00000 -0.04344 -0.04234 -0.64956 D25 1.31565 0.00065 0.00000 0.00109 0.00099 1.31665 D26 -0.84468 0.00065 0.00000 -0.01271 -0.01380 -0.85849 D27 1.45931 -0.00082 0.00000 -0.05404 -0.05295 1.40636 D28 -2.90100 0.00007 0.00000 -0.00952 -0.00962 -2.91062 D29 3.10123 -0.00131 0.00000 -0.02381 -0.02374 3.07750 D30 -0.28601 0.00608 0.00000 0.05972 0.05938 -0.22664 D31 -0.74458 0.00174 0.00000 0.00952 0.00957 -0.73500 D32 2.15136 0.00913 0.00000 0.09305 0.09269 2.24405 D33 1.18342 0.00128 0.00000 -0.01906 -0.01883 1.16458 D34 -2.20383 0.00866 0.00000 0.06447 0.06428 -2.13955 D35 2.92980 -0.00171 0.00000 -0.01621 -0.01616 2.91365 D36 -1.32555 -0.00164 0.00000 -0.01517 -0.01518 -1.34073 D37 0.78169 -0.00189 0.00000 -0.01805 -0.01807 0.76362 D38 -0.91518 0.00095 0.00000 0.01906 0.01904 -0.89613 D39 1.11265 0.00102 0.00000 0.02009 0.02002 1.13267 D40 -3.06329 0.00077 0.00000 0.01721 0.01713 -3.04616 D41 0.90167 0.00060 0.00000 0.02532 0.02529 0.92696 D42 2.92950 0.00066 0.00000 0.02635 0.02627 2.95577 D43 -1.24644 0.00041 0.00000 0.02348 0.02338 -1.22306 D44 -0.63579 -0.00092 0.00000 -0.03148 -0.03207 -0.66786 D45 -2.82272 -0.00120 0.00000 -0.04392 -0.04411 -2.86684 D46 1.45042 -0.00403 0.00000 -0.07700 -0.07682 1.37360 D47 -2.75405 -0.00009 0.00000 -0.03269 -0.03308 -2.78712 D48 1.34221 -0.00037 0.00000 -0.04512 -0.04512 1.29708 D49 -0.66784 -0.00320 0.00000 -0.07820 -0.07782 -0.74566 D50 1.46655 -0.00158 0.00000 -0.03583 -0.03589 1.43066 D51 -0.72038 -0.00185 0.00000 -0.04826 -0.04793 -0.76831 D52 -2.73042 -0.00469 0.00000 -0.08135 -0.08064 -2.81106 D53 -0.20957 -0.00043 0.00000 0.01515 0.01512 -0.19445 D54 1.97870 -0.00015 0.00000 0.01316 0.01312 1.99183 D55 -2.26213 -0.00053 0.00000 0.01112 0.01110 -2.25104 D56 -2.36389 -0.00074 0.00000 0.01129 0.01124 -2.35264 D57 -0.17561 -0.00045 0.00000 0.00930 0.00924 -0.16637 D58 1.86674 -0.00083 0.00000 0.00726 0.00722 1.87396 D59 1.88355 -0.00060 0.00000 0.00972 0.00973 1.89328 D60 -2.21136 -0.00031 0.00000 0.00774 0.00773 -2.20363 D61 -0.16901 -0.00070 0.00000 0.00569 0.00570 -0.16331 D62 -0.03228 -0.00119 0.00000 -0.01044 -0.01027 -0.04254 D63 3.11225 0.00002 0.00000 -0.00112 -0.00073 3.11153 D64 0.04352 0.00052 0.00000 0.00025 0.00016 0.04367 D65 -3.09015 0.00158 0.00000 0.01149 0.01139 -3.07875 D66 -0.33277 0.00013 0.00000 0.01875 0.01912 -0.31366 D67 -1.34424 -0.00222 0.00000 -0.07135 -0.07114 -1.41537 D68 2.10798 -0.00544 0.00000 -0.07082 -0.07063 2.03735 D69 1.60862 0.00130 0.00000 0.02132 0.02146 1.63008 D70 0.59716 -0.00105 0.00000 -0.06878 -0.06879 0.52836 D71 -2.23381 -0.00427 0.00000 -0.06826 -0.06829 -2.30209 D72 -2.42249 0.00451 0.00000 0.07309 0.07343 -2.34906 D73 2.84923 0.00216 0.00000 -0.01701 -0.01682 2.83241 D74 0.01826 -0.00106 0.00000 -0.01649 -0.01631 0.00195 D75 -2.26835 0.00455 0.00000 0.07069 0.07056 -2.19778 D76 0.86359 0.00325 0.00000 0.05695 0.05675 0.92034 D77 -0.03892 0.00039 0.00000 0.01060 0.01054 -0.02838 D78 3.09302 -0.00092 0.00000 -0.00314 -0.00327 3.08975 D79 2.26956 0.00200 0.00000 0.05191 0.05225 2.32181 D80 -0.88169 0.00070 0.00000 0.03818 0.03844 -0.84325 D81 1.95636 0.00201 0.00000 0.01648 0.01726 1.97362 D82 -1.18904 0.00043 0.00000 0.00442 0.00496 -1.18408 D83 0.00755 0.00142 0.00000 0.01731 0.01705 0.02460 D84 -3.13785 -0.00015 0.00000 0.00525 0.00475 -3.13310 D85 -2.84575 -0.00160 0.00000 0.01697 0.01749 -2.82827 D86 0.29203 -0.00317 0.00000 0.00491 0.00518 0.29722 Item Value Threshold Converged? Maximum Force 0.009128 0.000450 NO RMS Force 0.002518 0.000300 NO Maximum Displacement 0.349679 0.001800 NO RMS Displacement 0.067996 0.001200 NO Predicted change in Energy=-1.182009D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.511419 2.207134 0.338194 2 6 0 1.715957 1.932774 0.950592 3 6 0 1.151387 4.530190 0.435877 4 6 0 0.190717 3.545060 0.112595 5 1 0 -0.239158 1.419517 0.186354 6 1 0 -0.828458 3.849464 -0.158469 7 1 0 0.889039 5.578353 0.185771 8 1 0 2.214834 0.960986 0.807117 9 6 0 1.879989 4.322688 1.732054 10 1 0 2.771915 4.999810 1.798583 11 1 0 1.187894 4.620092 2.566368 12 6 0 2.313715 2.873520 1.925155 13 1 0 3.433189 2.795994 1.915804 14 1 0 1.970309 2.525212 2.941530 15 8 0 2.325360 4.003424 -3.100017 16 6 0 2.631258 4.297365 -0.769919 17 6 0 2.989276 2.967185 -1.094284 18 1 0 3.312229 4.916792 -0.154241 19 1 0 3.593979 2.279454 -0.510325 20 6 0 2.779591 2.781698 -2.534906 21 8 0 2.914961 1.859913 -3.324042 22 6 0 2.188459 4.930118 -2.064061 23 8 0 1.739552 6.028318 -2.351286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378846 0.000000 3 C 2.411574 2.707441 0.000000 4 C 1.394199 2.372354 1.413464 0.000000 5 H 1.098527 2.161011 3.416455 2.169831 0.000000 6 H 2.176968 3.373094 2.176332 1.097659 2.524049 7 H 3.395724 3.815624 1.109065 2.151113 4.309147 8 H 2.162036 1.101742 3.742720 3.355123 2.572484 9 C 2.879479 2.519777 1.501330 2.465967 3.912592 10 H 3.878353 3.352737 2.168784 3.409023 4.948166 11 H 3.353318 3.179820 2.132700 2.858506 4.236110 12 C 2.492145 1.480571 2.512669 2.871142 3.413900 13 H 3.372292 2.150737 3.225560 3.785008 4.286236 14 H 3.001149 2.092728 3.311928 3.494268 3.700716 15 O 4.282328 4.589814 3.762744 3.884285 4.904443 16 C 3.176586 3.064184 1.923063 2.702043 4.175615 17 C 2.961325 2.621614 2.856959 3.102004 3.802381 18 H 3.928012 3.559930 2.273090 3.420043 4.995928 19 H 3.198029 2.404460 3.453601 3.684017 3.989711 20 C 3.705325 3.741749 3.812325 3.780774 4.286449 21 O 4.394264 4.440205 4.937364 4.698053 4.739758 22 C 3.999742 4.277319 2.735900 3.263004 4.825144 23 O 4.831466 5.260840 3.218479 3.825725 5.621029 6 7 8 9 10 6 H 0.000000 7 H 2.461169 0.000000 8 H 4.305495 4.843953 0.000000 9 C 3.336721 2.224785 3.502666 0.000000 10 H 4.256294 2.545800 4.195885 1.121808 0.000000 11 H 3.476246 2.583568 4.187914 1.124066 1.800779 12 C 3.894510 3.517283 2.217560 1.524957 2.178779 13 H 4.855311 4.148160 2.465934 2.185633 2.303873 14 H 4.381408 4.252649 2.657502 2.168389 2.841221 15 O 4.315434 3.916608 4.953215 4.863043 5.018812 16 C 3.541768 2.364234 3.713742 2.612454 2.666536 17 C 4.028556 3.587163 2.870526 3.325070 3.542244 18 H 4.276038 2.534783 4.216265 2.441798 2.027893 19 H 4.706026 4.322497 2.318631 3.484369 3.661582 20 C 4.450348 4.335614 3.847475 4.625028 4.868183 21 O 5.290780 5.499995 4.285408 5.718439 6.010051 22 C 3.728389 2.677768 4.898813 3.856762 3.907082 23 O 4.018772 2.713393 5.989930 4.427478 4.398297 11 12 13 14 15 11 H 0.000000 12 C 2.174658 0.000000 13 H 2.965116 1.122194 0.000000 14 H 2.267474 1.127947 1.807057 0.000000 15 O 5.812231 5.150647 5.276706 6.229884 0.000000 16 C 3.649420 3.064570 3.179672 4.165601 2.368403 17 C 4.401983 3.095507 3.047456 4.185860 2.353198 18 H 3.464469 3.081538 2.966058 4.135723 3.238171 19 H 4.553445 2.814880 2.485712 3.822565 3.359758 20 C 5.651211 4.485267 4.498468 5.541848 1.420665 21 O 6.730400 5.379867 5.347971 6.371216 2.234381 22 C 4.747433 4.489891 4.684353 5.557617 1.396678 23 O 5.144974 5.345125 5.614658 6.351292 2.236955 16 17 18 19 20 16 C 0.000000 17 C 1.415192 0.000000 18 H 1.107462 2.188367 0.000000 19 H 2.250819 1.086115 2.676141 0.000000 20 C 2.331186 1.467572 3.241897 2.239287 0.000000 21 O 3.541921 2.490662 4.421536 2.924737 1.220963 22 C 1.507067 2.331284 2.215954 3.378698 2.277464 23 O 2.508399 3.537288 2.921612 4.569685 3.414080 21 22 23 21 O 0.000000 22 C 3.397281 0.000000 23 O 4.438857 1.220680 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520668 -0.926671 1.368213 2 6 0 1.879454 -1.390714 0.120353 3 6 0 1.150748 1.209733 0.312453 4 6 0 1.190147 0.422665 1.485847 5 1 0 1.651116 -1.549934 2.263360 6 1 0 1.114976 0.908056 2.467479 7 1 0 0.823517 2.262510 0.433306 8 1 0 1.763435 -2.454391 -0.142262 9 6 0 2.266616 0.972525 -0.663540 10 1 0 2.037449 1.450853 -1.652043 11 1 0 3.185528 1.482765 -0.265068 12 6 0 2.555819 -0.511749 -0.860484 13 1 0 2.306660 -0.822700 -1.909554 14 1 0 3.661400 -0.686733 -0.721426 15 8 0 -2.450797 0.130262 0.164595 16 6 0 -0.311984 0.563579 -0.755757 17 6 0 -0.521466 -0.835899 -0.774425 18 1 0 0.043872 1.079737 -1.668675 19 1 0 0.001367 -1.579252 -1.369168 20 6 0 -1.838699 -1.103148 -0.185153 21 8 0 -2.503067 -2.100496 0.048649 22 6 0 -1.548646 1.155087 -0.129630 23 8 0 -1.876793 2.292314 0.168855 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2883167 0.7094945 0.5626682 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.1088686020 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.207801441649E-01 A.U. after 15 cycles Convg = 0.8514D-08 -V/T = 0.9996 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 -0.006712825 0.000541554 0.015578182 2 6 0.009678652 -0.004506103 -0.014978266 3 6 -0.000042388 -0.000896215 -0.007987133 4 6 -0.004774366 0.009575877 0.016975113 5 1 0.004190294 -0.003169331 -0.013148353 6 1 0.001789226 -0.000981606 -0.014179663 7 1 0.001732377 0.000517166 0.001773479 8 1 -0.003313580 -0.002129792 0.005985155 9 6 0.002355335 -0.002870052 -0.001025099 10 1 -0.000267759 0.000217528 0.000565601 11 1 -0.000333440 -0.000174719 -0.000032273 12 6 0.001668589 0.002034125 -0.002649357 13 1 0.000054824 0.000203713 -0.000998428 14 1 0.001394615 -0.000226994 0.000542059 15 8 -0.000697399 -0.000936463 -0.000169717 16 6 0.006131820 0.002927297 -0.001565029 17 6 -0.000753628 0.005553419 0.012571756 18 1 -0.001851360 0.000329077 0.001108129 19 1 0.000755575 0.000208122 -0.000480390 20 6 -0.008691423 -0.004087406 0.002637936 21 8 0.001039928 0.000129864 -0.000827915 22 6 -0.004464055 -0.003149001 0.000935891 23 8 0.001110987 0.000889942 -0.000631680 ------------------------------------------------------------------- Cartesian Forces: Max 0.016975113 RMS 0.005341896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009603055 RMS 0.002286726 Search for a saddle point. Step number 12 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06020 -0.00330 0.00333 0.00605 0.00703 Eigenvalues --- 0.00919 0.01165 0.01352 0.01818 0.02161 Eigenvalues --- 0.02206 0.02714 0.03035 0.03109 0.03199 Eigenvalues --- 0.03524 0.03649 0.03706 0.03784 0.03870 Eigenvalues --- 0.03967 0.04273 0.04451 0.04556 0.04844 Eigenvalues --- 0.05495 0.05778 0.06136 0.06683 0.07184 Eigenvalues --- 0.07365 0.07468 0.09206 0.10148 0.12460 Eigenvalues --- 0.14169 0.16237 0.16785 0.18252 0.19901 Eigenvalues --- 0.26089 0.27099 0.29156 0.30506 0.30715 Eigenvalues --- 0.31752 0.32189 0.32221 0.32323 0.32517 Eigenvalues --- 0.32834 0.33039 0.34035 0.36455 0.36917 Eigenvalues --- 0.38463 0.40400 0.41232 0.42526 0.52031 Eigenvalues --- 0.56247 1.11593 1.12495 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D79 D32 1 -0.69349 -0.37950 0.14282 -0.13962 -0.13843 D71 D80 A33 R2 D31 1 0.13386 -0.12844 0.12378 -0.12037 -0.11353 RFO step: Lambda0=1.183697879D-04 Lambda=-2.24633917D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.412 Iteration 1 RMS(Cart)= 0.06349532 RMS(Int)= 0.00356478 Iteration 2 RMS(Cart)= 0.00603859 RMS(Int)= 0.00054396 Iteration 3 RMS(Cart)= 0.00000709 RMS(Int)= 0.00054393 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60564 0.00265 0.00000 0.01153 0.01164 2.61728 R2 2.63465 0.00624 0.00000 0.01065 0.01061 2.64527 R3 2.07592 0.00123 0.00000 -0.00001 -0.00001 2.07590 R4 2.08199 -0.00040 0.00000 -0.00280 -0.00280 2.07919 R5 2.79787 0.00152 0.00000 0.00782 0.00747 2.80535 R6 4.95413 -0.00960 0.00000 -0.24013 -0.24045 4.71368 R7 2.67106 -0.00087 0.00000 -0.01151 -0.01162 2.65943 R8 2.09583 -0.00032 0.00000 -0.00329 -0.00329 2.09254 R9 2.83710 0.00123 0.00000 -0.00832 -0.00808 2.82902 R10 3.63406 -0.00531 0.00000 0.06347 0.06379 3.69785 R11 2.07428 0.00157 0.00000 0.00125 0.00125 2.07553 R12 2.11991 -0.00005 0.00000 -0.00031 -0.00031 2.11960 R13 2.12418 0.00014 0.00000 0.00098 0.00098 2.12515 R14 2.88175 0.00202 0.00000 0.00281 0.00273 2.88448 R15 2.12064 0.00005 0.00000 0.00059 0.00059 2.12123 R16 2.13151 0.00013 0.00000 -0.00040 -0.00040 2.13112 R17 2.68467 -0.00025 0.00000 -0.00386 -0.00407 2.68060 R18 2.63934 0.00016 0.00000 0.00528 0.00560 2.64494 R19 2.67433 -0.00396 0.00000 -0.02065 -0.02036 2.65396 R20 2.09280 -0.00034 0.00000 -0.00694 -0.00694 2.08586 R21 2.84794 -0.00030 0.00000 -0.00489 -0.00447 2.84347 R22 2.05246 0.00003 0.00000 0.00085 0.00085 2.05331 R23 2.77331 0.00013 0.00000 0.00693 0.00647 2.77978 R24 2.30728 0.00055 0.00000 0.00006 0.00006 2.30735 R25 2.30675 0.00054 0.00000 -0.00017 -0.00017 2.30658 A1 2.05303 -0.00043 0.00000 0.00686 0.00698 2.06001 A2 2.11252 0.00121 0.00000 -0.00359 -0.00485 2.10767 A3 2.10424 0.00014 0.00000 0.00757 0.00650 2.11074 A4 2.10975 0.00067 0.00000 0.00955 0.00913 2.11888 A5 2.11603 -0.00042 0.00000 -0.01193 -0.01194 2.10409 A6 1.57016 -0.00229 0.00000 0.00547 0.00576 1.57591 A7 2.05257 -0.00018 0.00000 -0.00029 -0.00027 2.05230 A8 1.59732 0.00274 0.00000 0.01828 0.01852 1.61585 A9 1.63747 -0.00108 0.00000 0.00193 0.00150 1.63897 A10 2.03347 -0.00038 0.00000 0.00681 0.00626 2.03972 A11 2.01637 0.00096 0.00000 0.01683 0.01642 2.03279 A12 1.87049 -0.00183 0.00000 -0.03627 -0.03617 1.83432 A13 2.02652 0.00087 0.00000 0.00943 0.00899 2.03552 A14 1.72648 -0.00025 0.00000 0.00718 0.00734 1.73382 A15 1.72252 -0.00004 0.00000 -0.02076 -0.02075 1.70178 A16 2.06631 0.00006 0.00000 -0.00097 -0.00113 2.06518 A17 2.11726 -0.00119 0.00000 -0.01100 -0.01220 2.10506 A18 2.08778 0.00206 0.00000 0.02254 0.02155 2.10933 A19 1.93225 -0.00002 0.00000 0.00079 0.00070 1.93295 A20 1.88119 -0.00003 0.00000 0.00041 0.00036 1.88155 A21 1.95918 0.00018 0.00000 -0.00035 -0.00011 1.95907 A22 1.86066 -0.00006 0.00000 -0.00187 -0.00184 1.85882 A23 1.91767 -0.00033 0.00000 0.00182 0.00159 1.91926 A24 1.90981 0.00026 0.00000 -0.00094 -0.00085 1.90896 A25 1.98847 0.00103 0.00000 0.01014 0.00984 1.99831 A26 1.93197 -0.00069 0.00000 -0.00746 -0.00732 1.92465 A27 1.84834 0.00010 0.00000 0.00364 0.00368 1.85202 A28 1.92658 -0.00034 0.00000 -0.00339 -0.00335 1.92323 A29 1.89754 -0.00012 0.00000 -0.00215 -0.00205 1.89549 A30 1.86491 -0.00001 0.00000 -0.00105 -0.00110 1.86381 A31 1.88271 -0.00050 0.00000 -0.00208 -0.00202 1.88069 A32 2.04002 -0.00088 0.00000 -0.03553 -0.03543 2.00459 A33 1.62771 0.00215 0.00000 0.00451 0.00474 1.63245 A34 1.83537 -0.00382 0.00000 -0.03270 -0.03285 1.80252 A35 2.09161 -0.00101 0.00000 0.01664 0.01616 2.10777 A36 1.84642 0.00139 0.00000 0.00930 0.00775 1.85417 A37 2.00779 0.00159 0.00000 0.02752 0.02726 2.03506 A38 1.64007 0.00409 0.00000 0.06306 0.06359 1.70366 A39 1.16059 0.00020 0.00000 0.03758 0.03748 1.19806 A40 2.27367 -0.00656 0.00000 -0.11255 -0.11337 2.16031 A41 2.23037 0.00091 0.00000 0.01512 0.01236 2.24274 A42 1.88351 -0.00023 0.00000 -0.00274 -0.00129 1.88222 A43 2.12622 -0.00009 0.00000 -0.01196 -0.01084 2.11538 A44 1.90442 0.00014 0.00000 0.00015 -0.00059 1.90382 A45 2.01263 -0.00050 0.00000 0.00123 0.00156 2.01420 A46 2.36604 0.00034 0.00000 -0.00153 -0.00118 2.36486 A47 1.90663 -0.00080 0.00000 -0.00438 -0.00380 1.90283 A48 2.04704 0.00004 0.00000 -0.00081 -0.00113 2.04591 A49 2.32930 0.00075 0.00000 0.00496 0.00464 2.33394 D1 -2.71273 -0.00094 0.00000 -0.03963 -0.03965 -2.75238 D2 0.53701 -0.00178 0.00000 -0.00984 -0.00966 0.52735 D3 -1.11140 0.00090 0.00000 -0.01488 -0.01426 -1.12567 D4 0.60306 -0.00686 0.00000 -0.11024 -0.11005 0.49301 D5 -2.43039 -0.00770 0.00000 -0.08046 -0.08005 -2.51045 D6 2.20438 -0.00502 0.00000 -0.08549 -0.08466 2.11972 D7 0.07604 0.00009 0.00000 -0.00961 -0.00941 0.06663 D8 -2.90014 -0.00656 0.00000 -0.08505 -0.08422 -2.98437 D9 3.04430 0.00609 0.00000 0.05948 0.05994 3.10424 D10 0.06812 -0.00056 0.00000 -0.01596 -0.01488 0.05324 D11 -0.44866 0.00152 0.00000 0.00469 0.00454 -0.44412 D12 -2.63207 0.00173 0.00000 0.00740 0.00737 -2.62470 D13 1.63601 0.00203 0.00000 0.01032 0.01026 1.64627 D14 2.79765 0.00066 0.00000 0.03290 0.03282 2.83047 D15 0.61424 0.00087 0.00000 0.03562 0.03565 0.64989 D16 -1.40087 0.00116 0.00000 0.03854 0.03854 -1.36232 D17 1.16190 -0.00186 0.00000 0.01120 0.01106 1.17295 D18 -1.02151 -0.00165 0.00000 0.01392 0.01389 -1.00762 D19 -3.03662 -0.00135 0.00000 0.01684 0.01678 -3.01984 D20 1.25884 -0.00001 0.00000 -0.01665 -0.01787 1.24097 D21 -2.75950 -0.00112 0.00000 -0.04190 -0.04051 -2.80001 D22 -0.79329 -0.00032 0.00000 -0.01672 -0.01600 -0.80930 D23 -2.91441 0.00063 0.00000 -0.00665 -0.00803 -2.92243 D24 -0.64956 -0.00048 0.00000 -0.03191 -0.03067 -0.68023 D25 1.31665 0.00032 0.00000 -0.00673 -0.00616 1.31048 D26 -0.85849 0.00063 0.00000 -0.00518 -0.00642 -0.86491 D27 1.40636 -0.00048 0.00000 -0.03043 -0.02906 1.37730 D28 -2.91062 0.00032 0.00000 -0.00525 -0.00456 -2.91517 D29 3.07750 -0.00144 0.00000 -0.02971 -0.02994 3.04755 D30 -0.22664 0.00478 0.00000 0.04120 0.04177 -0.18486 D31 -0.73500 0.00093 0.00000 0.02029 0.02032 -0.71468 D32 2.24405 0.00715 0.00000 0.09120 0.09204 2.33609 D33 1.16458 0.00023 0.00000 -0.01876 -0.01898 1.14560 D34 -2.13955 0.00645 0.00000 0.05215 0.05274 -2.08681 D35 2.91365 -0.00092 0.00000 -0.02071 -0.02082 2.89283 D36 -1.34073 -0.00102 0.00000 -0.02229 -0.02243 -1.36316 D37 0.76362 -0.00061 0.00000 -0.02340 -0.02332 0.74030 D38 -0.89613 0.00095 0.00000 0.02804 0.02824 -0.86789 D39 1.13267 0.00085 0.00000 0.02646 0.02663 1.15930 D40 -3.04616 0.00127 0.00000 0.02535 0.02574 -3.02042 D41 0.92696 0.00089 0.00000 0.02764 0.02777 0.95473 D42 2.95577 0.00079 0.00000 0.02606 0.02615 2.98192 D43 -1.22306 0.00121 0.00000 0.02495 0.02526 -1.19780 D44 -0.66786 -0.00213 0.00000 -0.03537 -0.03604 -0.70390 D45 -2.86684 -0.00197 0.00000 -0.04284 -0.04317 -2.91000 D46 1.37360 -0.00359 0.00000 -0.06678 -0.06675 1.30685 D47 -2.78712 -0.00091 0.00000 -0.03270 -0.03297 -2.82009 D48 1.29708 -0.00074 0.00000 -0.04017 -0.04009 1.25699 D49 -0.74566 -0.00237 0.00000 -0.06411 -0.06368 -0.80934 D50 1.43066 -0.00175 0.00000 -0.03899 -0.03878 1.39188 D51 -0.76831 -0.00158 0.00000 -0.04645 -0.04591 -0.81422 D52 -2.81106 -0.00321 0.00000 -0.07040 -0.06949 -2.88055 D53 -0.19445 -0.00001 0.00000 0.01727 0.01717 -0.17728 D54 1.99183 -0.00041 0.00000 0.01236 0.01222 2.00405 D55 -2.25104 -0.00068 0.00000 0.00790 0.00781 -2.24322 D56 -2.35264 0.00013 0.00000 0.01516 0.01518 -2.33746 D57 -0.16637 -0.00026 0.00000 0.01026 0.01023 -0.15614 D58 1.87396 -0.00054 0.00000 0.00579 0.00582 1.87978 D59 1.89328 0.00024 0.00000 0.01693 0.01698 1.91026 D60 -2.20363 -0.00016 0.00000 0.01202 0.01203 -2.19160 D61 -0.16331 -0.00043 0.00000 0.00756 0.00762 -0.15568 D62 -0.04254 -0.00055 0.00000 -0.00206 -0.00170 -0.04425 D63 3.11153 0.00038 0.00000 0.00764 0.00814 3.11966 D64 0.04367 -0.00004 0.00000 -0.01038 -0.01035 0.03332 D65 -3.07875 0.00061 0.00000 0.00001 -0.00005 -3.07881 D66 -0.31366 0.00015 0.00000 0.02101 0.02178 -0.29187 D67 -1.41537 -0.00323 0.00000 -0.07584 -0.07565 -1.49103 D68 2.03735 -0.00522 0.00000 -0.07441 -0.07395 1.96340 D69 1.63008 0.00163 0.00000 0.01113 0.01153 1.64162 D70 0.52836 -0.00175 0.00000 -0.08572 -0.08590 0.44246 D71 -2.30209 -0.00374 0.00000 -0.08429 -0.08420 -2.38630 D72 -2.34906 0.00448 0.00000 0.07582 0.07650 -2.27256 D73 2.83241 0.00110 0.00000 -0.02103 -0.02094 2.81147 D74 0.00195 -0.00089 0.00000 -0.01960 -0.01924 -0.01728 D75 -2.19778 0.00290 0.00000 0.07267 0.07231 -2.12548 D76 0.92034 0.00209 0.00000 0.05984 0.05951 0.97986 D77 -0.02838 0.00058 0.00000 0.01898 0.01881 -0.00958 D78 3.08975 -0.00023 0.00000 0.00615 0.00601 3.09576 D79 2.32181 0.00184 0.00000 0.07461 0.07499 2.39680 D80 -0.84325 0.00103 0.00000 0.06177 0.06220 -0.78105 D81 1.97362 0.00225 0.00000 0.02772 0.02843 2.00205 D82 -1.18408 0.00104 0.00000 0.01522 0.01578 -1.16830 D83 0.02460 0.00094 0.00000 0.01438 0.01390 0.03850 D84 -3.13310 -0.00028 0.00000 0.00188 0.00125 -3.13185 D85 -2.82827 -0.00112 0.00000 0.01001 0.01063 -2.81764 D86 0.29722 -0.00234 0.00000 -0.00248 -0.00203 0.29519 Item Value Threshold Converged? Maximum Force 0.009603 0.000450 NO RMS Force 0.002287 0.000300 NO Maximum Displacement 0.335374 0.001800 NO RMS Displacement 0.067602 0.001200 NO Predicted change in Energy=-1.078396D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.549715 2.239163 0.260494 2 6 0 1.754115 1.947338 0.878954 3 6 0 1.145598 4.565625 0.465320 4 6 0 0.211032 3.585641 0.082247 5 1 0 -0.160799 1.440032 0.008882 6 1 0 -0.791300 3.868814 -0.266261 7 1 0 0.892527 5.617630 0.229923 8 1 0 2.251129 0.976106 0.736633 9 6 0 1.879551 4.322824 1.747323 10 1 0 2.765136 5.005734 1.833702 11 1 0 1.188661 4.586935 2.594436 12 6 0 2.325533 2.870184 1.891700 13 1 0 3.446234 2.806680 1.887407 14 1 0 1.981352 2.486153 2.894622 15 8 0 2.224487 3.921838 -3.036646 16 6 0 2.662534 4.324934 -0.747159 17 6 0 2.995100 2.987671 -1.018296 18 1 0 3.332766 4.962502 -0.144957 19 1 0 3.633787 2.320176 -0.446323 20 6 0 2.693434 2.726341 -2.434109 21 8 0 2.776518 1.762158 -3.178609 22 6 0 2.164748 4.905698 -2.042939 23 8 0 1.715557 5.994885 -2.361903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385004 0.000000 3 C 2.410281 2.719708 0.000000 4 C 1.399814 2.387443 1.407312 0.000000 5 H 1.098522 2.163627 3.418237 2.178825 0.000000 6 H 2.175213 3.388617 2.184566 1.098323 2.524325 7 H 3.395953 3.825522 1.107326 2.148308 4.314010 8 H 2.171827 1.100259 3.765695 3.376372 2.561688 9 C 2.884574 2.532337 1.497054 2.469792 3.936457 10 H 3.877756 3.359687 2.165426 3.407008 4.960373 11 H 3.371582 3.198451 2.129658 2.875663 4.290586 12 C 2.492499 1.484526 2.510244 2.873519 3.431062 13 H 3.370274 2.149119 3.226321 3.785751 4.290370 14 H 3.008192 2.098779 3.305178 3.500337 3.743085 15 O 4.062928 4.410422 3.720514 3.727536 4.596106 16 C 3.135253 3.020336 1.956816 2.691529 4.106759 17 C 2.859279 2.494372 2.848106 3.052834 3.661964 18 H 3.914887 3.554116 2.305136 3.419443 4.963513 19 H 3.165068 2.329921 3.473358 3.687280 3.921830 20 C 3.477609 3.530660 3.766357 3.637687 3.971076 21 O 4.124756 4.188486 4.878272 4.532107 4.346458 22 C 3.876150 4.178274 2.728677 3.174267 4.650696 23 O 4.726690 5.185295 3.218824 3.747255 5.466993 6 7 8 9 10 6 H 0.000000 7 H 2.477868 0.000000 8 H 4.316240 4.862746 0.000000 9 C 3.375513 2.225588 3.515691 0.000000 10 H 4.283768 2.540313 4.207810 1.121645 0.000000 11 H 3.552397 2.596334 4.197422 1.124582 1.799828 12 C 3.920293 3.516173 2.219741 1.526403 2.181098 13 H 4.870637 4.143684 2.470538 2.184676 2.302741 14 H 4.426119 4.253506 2.647629 2.167952 2.843968 15 O 4.095463 3.914115 4.787033 4.813120 5.018707 16 C 3.516856 2.399724 3.685857 2.614480 2.671116 17 C 3.959645 3.591037 2.771220 3.267373 3.501336 18 H 4.268347 2.554309 4.223564 2.470171 2.058923 19 H 4.691704 4.341085 2.262223 3.449641 3.628401 20 C 4.260068 4.324336 3.648639 4.549235 4.838904 21 O 5.064493 5.480162 4.027783 5.623732 5.970275 22 C 3.601379 2.700239 4.814060 3.845408 3.924133 23 O 3.898233 2.745407 5.922492 4.439417 4.436569 11 12 13 14 15 11 H 0.000000 12 C 2.175672 0.000000 13 H 2.960715 1.122507 0.000000 14 H 2.265338 1.127738 1.806404 0.000000 15 O 5.764058 5.040316 5.194472 6.107393 0.000000 16 C 3.661584 3.032069 3.140099 4.136145 2.365613 17 C 4.344271 2.988344 2.946080 4.073098 2.353774 18 H 3.498930 3.088735 2.964953 4.147006 3.266976 19 H 4.512544 2.735030 2.391267 3.730952 3.355774 20 C 5.568879 4.343808 4.387330 5.381462 1.418512 21 O 6.620325 5.209525 5.215752 6.167706 2.233632 22 C 4.749694 4.432894 4.636346 5.501576 1.399644 23 O 5.179309 5.313094 5.587176 6.325575 2.238707 16 17 18 19 20 16 C 0.000000 17 C 1.404417 0.000000 18 H 1.103789 2.185565 0.000000 19 H 2.247864 1.086565 2.676438 0.000000 20 C 2.324275 1.470994 3.263339 2.236186 0.000000 21 O 3.534511 2.493314 4.444621 2.917478 1.220996 22 C 1.504700 2.327703 2.229311 3.375230 2.276427 23 O 2.508565 3.533532 2.931899 4.566458 3.412453 21 22 23 21 O 0.000000 22 C 3.397919 0.000000 23 O 4.439440 1.220590 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.358712 -0.932832 1.364228 2 6 0 1.763046 -1.400545 0.124876 3 6 0 1.152295 1.240697 0.343140 4 6 0 1.083165 0.433460 1.493843 5 1 0 1.351451 -1.595967 2.239985 6 1 0 0.903350 0.876384 2.482680 7 1 0 0.841230 2.297648 0.453892 8 1 0 1.649155 -2.458882 -0.153548 9 6 0 2.287490 0.970128 -0.594568 10 1 0 2.114476 1.471222 -1.583031 11 1 0 3.212951 1.436355 -0.157717 12 6 0 2.522485 -0.523798 -0.801614 13 1 0 2.308653 -0.805691 -1.866900 14 1 0 3.613043 -0.745198 -0.618700 15 8 0 -2.384384 0.099064 0.167644 16 6 0 -0.291961 0.604116 -0.813587 17 6 0 -0.453635 -0.790660 -0.842729 18 1 0 0.084392 1.147496 -1.697582 19 1 0 0.062125 -1.518552 -1.463040 20 6 0 -1.740106 -1.108732 -0.204257 21 8 0 -2.360448 -2.130952 0.042876 22 6 0 -1.528543 1.157384 -0.158695 23 8 0 -1.887482 2.281872 0.151997 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2773261 0.7482561 0.5851564 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.8617415187 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.309005690808E-01 A.U. after 15 cycles Convg = 0.7669D-08 -V/T = 0.9993 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 -0.002597651 0.001737240 0.014269226 2 6 0.002835893 0.004675479 -0.016372174 3 6 -0.002759541 0.000102009 -0.005112530 4 6 -0.004722318 -0.001561643 0.014179666 5 1 0.003455473 -0.000900905 -0.010393045 6 1 0.003086093 0.000379241 -0.010903655 7 1 0.002178910 0.000835720 0.001631253 8 1 -0.003495076 -0.002398134 0.005046736 9 6 0.002166759 -0.004153701 -0.000226060 10 1 -0.000074150 0.000035402 0.000482695 11 1 -0.000250000 -0.000314502 -0.000058961 12 6 0.001707658 0.000609793 -0.001333608 13 1 -0.000003360 0.000353456 -0.000668307 14 1 0.001180969 -0.000150980 0.000321032 15 8 -0.000781479 -0.000329170 0.000465717 16 6 0.006326266 0.010046593 -0.002424162 17 6 -0.000751645 -0.005616650 0.011094340 18 1 -0.002216295 0.001522773 0.001326749 19 1 0.003513221 0.001047112 -0.001054427 20 6 -0.006219470 -0.003935310 -0.000266767 21 8 0.000454298 0.000244137 -0.000053547 22 6 -0.004748498 -0.002444738 0.000820373 23 8 0.001713942 0.000216777 -0.000770545 ------------------------------------------------------------------- Cartesian Forces: Max 0.016372174 RMS 0.004685955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007756678 RMS 0.001754223 Search for a saddle point. Step number 13 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06007 -0.00457 0.00332 0.00597 0.00703 Eigenvalues --- 0.00975 0.01183 0.01336 0.01962 0.02133 Eigenvalues --- 0.02222 0.02724 0.02866 0.03085 0.03171 Eigenvalues --- 0.03524 0.03664 0.03701 0.03786 0.03871 Eigenvalues --- 0.03958 0.04284 0.04426 0.04593 0.04799 Eigenvalues --- 0.05467 0.05693 0.06012 0.06708 0.07183 Eigenvalues --- 0.07365 0.07494 0.09207 0.10145 0.12462 Eigenvalues --- 0.14200 0.16223 0.16719 0.18251 0.19980 Eigenvalues --- 0.26196 0.27083 0.29168 0.30520 0.30764 Eigenvalues --- 0.31753 0.32191 0.32222 0.32323 0.32525 Eigenvalues --- 0.32836 0.33040 0.34071 0.36511 0.36931 Eigenvalues --- 0.38472 0.40440 0.41284 0.42529 0.52114 Eigenvalues --- 0.56296 1.11593 1.12493 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D32 D79 1 -0.68919 -0.39098 0.14596 -0.13742 -0.13742 D71 D80 R2 A33 D31 1 0.13224 -0.12666 -0.12142 0.12027 -0.11398 RFO step: Lambda0=1.127844712D-04 Lambda=-1.80812995D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.429 Iteration 1 RMS(Cart)= 0.05986699 RMS(Int)= 0.00285384 Iteration 2 RMS(Cart)= 0.00477251 RMS(Int)= 0.00062427 Iteration 3 RMS(Cart)= 0.00000422 RMS(Int)= 0.00062426 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61728 -0.00257 0.00000 -0.00702 -0.00668 2.61059 R2 2.64527 -0.00083 0.00000 -0.01387 -0.01357 2.63169 R3 2.07590 0.00080 0.00000 0.00153 0.00153 2.07744 R4 2.07919 -0.00011 0.00000 0.00124 0.00124 2.08043 R5 2.80535 0.00072 0.00000 -0.00013 -0.00062 2.80473 R6 4.71368 -0.00776 0.00000 -0.23099 -0.23074 4.48294 R7 2.65943 0.00043 0.00000 -0.00154 -0.00161 2.65782 R8 2.09254 -0.00005 0.00000 -0.00463 -0.00463 2.08791 R9 2.82902 0.00150 0.00000 -0.00288 -0.00264 2.82638 R10 3.69785 -0.00226 0.00000 0.09967 0.09938 3.79723 R11 2.07553 0.00074 0.00000 0.00068 0.00068 2.07621 R12 2.11960 0.00000 0.00000 -0.00038 -0.00038 2.11922 R13 2.12515 0.00004 0.00000 0.00056 0.00056 2.12571 R14 2.88448 0.00013 0.00000 -0.00261 -0.00295 2.88153 R15 2.12123 -0.00002 0.00000 -0.00028 -0.00028 2.12095 R16 2.13112 -0.00002 0.00000 -0.00072 -0.00072 2.13040 R17 2.68060 0.00062 0.00000 -0.00727 -0.00778 2.67282 R18 2.64494 0.00095 0.00000 0.00338 0.00309 2.64803 R19 2.65396 0.00312 0.00000 0.01378 0.01437 2.66833 R20 2.08586 0.00026 0.00000 -0.00766 -0.00766 2.07820 R21 2.84347 -0.00008 0.00000 -0.00747 -0.00712 2.83635 R22 2.05331 0.00087 0.00000 0.00132 0.00132 2.05463 R23 2.77978 0.00143 0.00000 0.01120 0.01114 2.79091 R24 2.30735 -0.00013 0.00000 -0.00062 -0.00062 2.30673 R25 2.30658 -0.00024 0.00000 -0.00064 -0.00064 2.30594 A1 2.06001 0.00040 0.00000 0.00033 0.00074 2.06076 A2 2.10767 0.00100 0.00000 0.01551 0.01470 2.12237 A3 2.11074 -0.00101 0.00000 -0.01090 -0.01178 2.09895 A4 2.11888 -0.00007 0.00000 -0.00507 -0.00536 2.11352 A5 2.10409 0.00060 0.00000 0.00860 0.00823 2.11232 A6 1.57591 -0.00071 0.00000 0.02996 0.03010 1.60601 A7 2.05230 -0.00060 0.00000 -0.00861 -0.00875 2.04355 A8 1.61585 0.00107 0.00000 -0.00501 -0.00512 1.61073 A9 1.63897 0.00024 0.00000 0.01222 0.01198 1.65094 A10 2.03972 0.00049 0.00000 0.00976 0.00945 2.04917 A11 2.03279 -0.00033 0.00000 0.01292 0.01224 2.04503 A12 1.83432 -0.00130 0.00000 -0.02850 -0.02866 1.80566 A13 2.03552 0.00091 0.00000 0.01017 0.00942 2.04494 A14 1.73382 -0.00093 0.00000 -0.00046 -0.00031 1.73351 A15 1.70178 0.00054 0.00000 -0.02470 -0.02417 1.67760 A16 2.06518 0.00055 0.00000 -0.00327 -0.00346 2.06172 A17 2.10506 -0.00013 0.00000 0.02156 0.02071 2.12577 A18 2.10933 -0.00003 0.00000 -0.01301 -0.01390 2.09543 A19 1.93295 0.00017 0.00000 0.00219 0.00202 1.93497 A20 1.88155 0.00019 0.00000 -0.00241 -0.00263 1.87892 A21 1.95907 -0.00031 0.00000 0.00064 0.00127 1.96035 A22 1.85882 -0.00005 0.00000 0.00073 0.00083 1.85965 A23 1.91926 0.00014 0.00000 -0.00163 -0.00184 1.91742 A24 1.90896 -0.00013 0.00000 0.00047 0.00030 1.90926 A25 1.99831 0.00005 0.00000 -0.00745 -0.00759 1.99072 A26 1.92465 -0.00012 0.00000 -0.00160 -0.00159 1.92307 A27 1.85202 0.00023 0.00000 0.00815 0.00823 1.86025 A28 1.92323 0.00026 0.00000 0.00301 0.00303 1.92627 A29 1.89549 -0.00032 0.00000 0.00001 0.00007 1.89556 A30 1.86381 -0.00014 0.00000 -0.00160 -0.00162 1.86219 A31 1.88069 0.00130 0.00000 0.00217 0.00199 1.88268 A32 2.00459 -0.00215 0.00000 -0.03365 -0.03390 1.97069 A33 1.63245 0.00162 0.00000 0.00174 0.00236 1.63481 A34 1.80252 -0.00162 0.00000 -0.03520 -0.03601 1.76652 A35 2.10777 0.00026 0.00000 0.02102 0.02042 2.12820 A36 1.85417 0.00007 0.00000 0.00322 0.00220 1.85637 A37 2.03506 0.00132 0.00000 0.02755 0.02698 2.06204 A38 1.70366 0.00225 0.00000 0.04285 0.04238 1.74605 A39 1.19806 0.00173 0.00000 0.06355 0.06458 1.26264 A40 2.16031 -0.00500 0.00000 -0.10302 -0.10353 2.05678 A41 2.24274 0.00062 0.00000 0.00449 0.00119 2.24392 A42 1.88222 -0.00016 0.00000 -0.00884 -0.00841 1.87381 A43 2.11538 -0.00026 0.00000 -0.00028 0.00232 2.11770 A44 1.90382 -0.00085 0.00000 0.00260 0.00265 1.90648 A45 2.01420 0.00041 0.00000 0.00325 0.00320 2.01739 A46 2.36486 0.00043 0.00000 -0.00592 -0.00595 2.35891 A47 1.90283 -0.00039 0.00000 0.00072 0.00139 1.90422 A48 2.04591 -0.00038 0.00000 -0.00673 -0.00708 2.03883 A49 2.33394 0.00075 0.00000 0.00581 0.00546 2.33940 D1 -2.75238 -0.00142 0.00000 -0.04003 -0.04007 -2.79245 D2 0.52735 -0.00072 0.00000 0.00466 0.00468 0.53203 D3 -1.12567 -0.00060 0.00000 -0.02777 -0.02803 -1.15370 D4 0.49301 -0.00566 0.00000 -0.09298 -0.09333 0.39967 D5 -2.51045 -0.00496 0.00000 -0.04830 -0.04858 -2.55903 D6 2.11972 -0.00485 0.00000 -0.08073 -0.08130 2.03843 D7 0.06663 0.00010 0.00000 -0.00729 -0.00698 0.05965 D8 -2.98437 -0.00480 0.00000 -0.07242 -0.07282 -3.05719 D9 3.10424 0.00448 0.00000 0.04741 0.04718 -3.13177 D10 0.05324 -0.00042 0.00000 -0.01772 -0.01866 0.03458 D11 -0.44412 0.00081 0.00000 -0.00969 -0.00982 -0.45395 D12 -2.62470 0.00050 0.00000 -0.00669 -0.00681 -2.63151 D13 1.64627 0.00060 0.00000 -0.00846 -0.00860 1.63767 D14 2.83047 0.00144 0.00000 0.03313 0.03300 2.86347 D15 0.64989 0.00114 0.00000 0.03612 0.03602 0.68591 D16 -1.36232 0.00123 0.00000 0.03435 0.03422 -1.32810 D17 1.17295 0.00017 0.00000 0.03331 0.03355 1.20650 D18 -1.00762 -0.00013 0.00000 0.03630 0.03656 -0.97106 D19 -3.01984 -0.00003 0.00000 0.03453 0.03477 -2.98507 D20 1.24097 -0.00020 0.00000 -0.01799 -0.01897 1.22200 D21 -2.80001 -0.00066 0.00000 -0.03887 -0.03674 -2.83676 D22 -0.80930 0.00064 0.00000 0.00960 0.00907 -0.80022 D23 -2.92243 -0.00028 0.00000 -0.02156 -0.02272 -2.94516 D24 -0.68023 -0.00073 0.00000 -0.04244 -0.04050 -0.72073 D25 1.31048 0.00056 0.00000 0.00603 0.00532 1.31580 D26 -0.86491 -0.00075 0.00000 -0.02966 -0.03103 -0.89594 D27 1.37730 -0.00121 0.00000 -0.05054 -0.04881 1.32848 D28 -2.91517 0.00009 0.00000 -0.00207 -0.00299 -2.91817 D29 3.04755 -0.00115 0.00000 -0.03980 -0.03965 3.00790 D30 -0.18486 0.00375 0.00000 0.02736 0.02687 -0.15800 D31 -0.71468 0.00085 0.00000 0.01530 0.01541 -0.69927 D32 2.33609 0.00575 0.00000 0.08247 0.08193 2.41802 D33 1.14560 0.00057 0.00000 -0.02582 -0.02548 1.12012 D34 -2.08681 0.00548 0.00000 0.04135 0.04103 -2.04578 D35 2.89283 -0.00107 0.00000 -0.02001 -0.02006 2.87277 D36 -1.36316 -0.00093 0.00000 -0.01935 -0.01949 -1.38266 D37 0.74030 -0.00116 0.00000 -0.01997 -0.02009 0.72021 D38 -0.86789 0.00077 0.00000 0.03480 0.03487 -0.83302 D39 1.15930 0.00091 0.00000 0.03547 0.03544 1.19474 D40 -3.02042 0.00068 0.00000 0.03484 0.03484 -2.98558 D41 0.95473 0.00024 0.00000 0.02334 0.02350 0.97823 D42 2.98192 0.00038 0.00000 0.02401 0.02407 3.00599 D43 -1.19780 0.00015 0.00000 0.02338 0.02347 -1.17433 D44 -0.70390 -0.00103 0.00000 -0.03545 -0.03591 -0.73981 D45 -2.91000 -0.00143 0.00000 -0.04724 -0.04731 -2.95731 D46 1.30685 -0.00298 0.00000 -0.06963 -0.06915 1.23770 D47 -2.82009 -0.00071 0.00000 -0.03580 -0.03613 -2.85622 D48 1.25699 -0.00112 0.00000 -0.04758 -0.04753 1.20946 D49 -0.80934 -0.00267 0.00000 -0.06998 -0.06938 -0.87872 D50 1.39188 -0.00158 0.00000 -0.03987 -0.03972 1.35216 D51 -0.81422 -0.00198 0.00000 -0.05166 -0.05113 -0.86534 D52 -2.88055 -0.00353 0.00000 -0.07405 -0.07297 -2.95352 D53 -0.17728 -0.00017 0.00000 0.01794 0.01802 -0.15926 D54 2.00405 -0.00007 0.00000 0.01253 0.01255 2.01660 D55 -2.24322 -0.00026 0.00000 0.01230 0.01234 -2.23088 D56 -2.33746 -0.00028 0.00000 0.01586 0.01585 -2.32161 D57 -0.15614 -0.00018 0.00000 0.01044 0.01038 -0.14576 D58 1.87978 -0.00037 0.00000 0.01021 0.01017 1.88995 D59 1.91026 -0.00022 0.00000 0.01564 0.01573 1.92599 D60 -2.19160 -0.00012 0.00000 0.01022 0.01026 -2.18134 D61 -0.15568 -0.00031 0.00000 0.00999 0.01005 -0.14563 D62 -0.04425 -0.00059 0.00000 -0.00225 -0.00192 -0.04616 D63 3.11966 -0.00011 0.00000 0.00083 0.00151 3.12117 D64 0.03332 0.00030 0.00000 -0.00357 -0.00371 0.02961 D65 -3.07881 0.00074 0.00000 0.00217 0.00209 -3.07672 D66 -0.29187 0.00105 0.00000 0.03103 0.03190 -0.25997 D67 -1.49103 -0.00288 0.00000 -0.08446 -0.08420 -1.57523 D68 1.96340 -0.00352 0.00000 -0.06749 -0.06740 1.89600 D69 1.64162 0.00170 0.00000 0.02123 0.02177 1.66339 D70 0.44246 -0.00223 0.00000 -0.09426 -0.09434 0.34812 D71 -2.38630 -0.00288 0.00000 -0.07729 -0.07754 -2.46383 D72 -2.27256 0.00410 0.00000 0.08933 0.09047 -2.18209 D73 2.81147 0.00017 0.00000 -0.02616 -0.02564 2.78584 D74 -0.01728 -0.00047 0.00000 -0.00919 -0.00884 -0.02612 D75 -2.12548 0.00334 0.00000 0.06208 0.06189 -2.06359 D76 0.97986 0.00276 0.00000 0.05469 0.05436 1.03422 D77 -0.00958 0.00014 0.00000 0.00830 0.00818 -0.00140 D78 3.09576 -0.00044 0.00000 0.00091 0.00066 3.09641 D79 2.39680 0.00191 0.00000 0.07033 0.07098 2.46778 D80 -0.78105 0.00133 0.00000 0.06293 0.06346 -0.71759 D81 2.00205 0.00043 0.00000 -0.00652 -0.00490 1.99715 D82 -1.16830 -0.00018 0.00000 -0.01026 -0.00907 -1.17737 D83 0.03850 0.00064 0.00000 0.00741 0.00696 0.04547 D84 -3.13185 0.00003 0.00000 0.00367 0.00280 -3.12906 D85 -2.81764 -0.00013 0.00000 0.02170 0.02234 -2.79530 D86 0.29519 -0.00075 0.00000 0.01796 0.01817 0.31337 Item Value Threshold Converged? Maximum Force 0.007757 0.000450 NO RMS Force 0.001754 0.000300 NO Maximum Displacement 0.294657 0.001800 NO RMS Displacement 0.063033 0.001200 NO Predicted change in Energy=-8.598926D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.579942 2.276392 0.190565 2 6 0 1.783432 1.984524 0.802838 3 6 0 1.128631 4.593350 0.498790 4 6 0 0.217000 3.614864 0.063332 5 1 0 -0.101989 1.482969 -0.147044 6 1 0 -0.759496 3.913907 -0.341803 7 1 0 0.887735 5.648256 0.275432 8 1 0 2.277470 1.012431 0.651270 9 6 0 1.874407 4.316605 1.765367 10 1 0 2.753291 5.005264 1.870014 11 1 0 1.184628 4.544619 2.624183 12 6 0 2.338048 2.867010 1.859464 13 1 0 3.459185 2.814651 1.858665 14 1 0 1.994715 2.442832 2.845937 15 8 0 2.138102 3.838367 -2.971463 16 6 0 2.698573 4.350404 -0.731650 17 6 0 3.017753 2.993045 -0.954146 18 1 0 3.351242 5.012812 -0.144576 19 1 0 3.699487 2.356611 -0.395281 20 6 0 2.630378 2.671081 -2.342481 21 8 0 2.667970 1.671298 -3.041807 22 6 0 2.139880 4.870708 -2.023912 23 8 0 1.677031 5.943059 -2.377254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381467 0.000000 3 C 2.400907 2.706877 0.000000 4 C 1.392631 2.378778 1.406460 0.000000 5 H 1.099332 2.169941 3.406758 2.165869 0.000000 6 H 2.181505 3.391047 2.175607 1.098684 2.525808 7 H 3.386947 3.808328 1.104874 2.151640 4.302053 8 H 2.165974 1.100914 3.763782 3.371033 2.553534 9 C 2.884113 2.524548 1.495656 2.477168 3.948791 10 H 3.871787 3.347292 2.165514 3.410291 4.962632 11 H 3.381271 3.198429 2.126689 2.891143 4.325365 12 C 2.494993 1.484197 2.508859 2.878233 3.448975 13 H 3.370804 2.147564 3.231797 3.791481 4.298629 14 H 3.013351 2.104505 3.299080 3.503829 3.778285 15 O 3.855651 4.219937 3.692111 3.598690 4.306188 16 C 3.104932 2.964713 2.009408 2.707622 4.050567 17 C 2.786911 2.372268 2.870675 3.044033 3.558726 18 H 3.909017 3.539230 2.351567 3.438162 4.938077 19 H 3.175092 2.290241 3.523019 3.731118 3.908464 20 C 3.282741 3.328921 3.744754 3.535966 3.700998 21 O 3.895411 3.957501 4.841877 4.407560 4.010959 22 C 3.750704 4.055567 2.731954 3.103416 4.474973 23 O 4.608876 5.078809 3.223986 3.675410 5.294446 6 7 8 9 10 6 H 0.000000 7 H 2.470287 0.000000 8 H 4.316007 4.854224 0.000000 9 C 3.397025 2.228615 3.510162 0.000000 10 H 4.292187 2.537012 4.201720 1.121445 0.000000 11 H 3.602012 2.612047 4.190827 1.124878 1.800464 12 C 3.941618 3.513958 2.214241 1.524842 2.178226 13 H 4.883410 4.141051 2.470273 2.185427 2.301565 14 H 4.462222 4.255308 2.634873 2.166364 2.844982 15 O 3.913681 3.921919 4.596687 4.768208 5.017968 16 C 3.507243 2.444948 3.637562 2.629731 2.683372 17 C 3.935805 3.619252 2.654847 3.233388 3.477764 18 H 4.259655 2.578579 4.217748 2.512694 2.101469 19 H 4.723406 4.380723 2.219059 3.441060 3.611400 20 C 4.127781 4.330571 3.440671 4.489283 4.817534 21 O 4.905797 5.476268 3.771659 5.544034 5.937052 22 C 3.485877 2.731196 4.697002 3.838768 3.944240 23 O 3.767916 2.783279 5.817523 4.454842 4.480745 11 12 13 14 15 11 H 0.000000 12 C 2.174751 0.000000 13 H 2.958448 1.122359 0.000000 14 H 2.263388 1.127357 1.804890 0.000000 15 O 5.720066 4.931670 5.111105 5.984164 0.000000 16 C 3.686646 3.007375 3.105930 4.115018 2.364968 17 C 4.309543 2.897289 2.852822 3.973659 2.357525 18 H 3.546752 3.105995 2.975993 4.169908 3.292768 19 H 4.497672 2.682890 2.312535 3.663219 3.357117 20 C 5.501644 4.216657 4.284526 5.232194 1.414393 21 O 6.523781 5.055792 5.093908 5.976124 2.232016 22 C 4.756429 4.374321 4.587193 5.443443 1.401280 23 O 5.216556 5.277196 5.559318 6.295572 2.235039 16 17 18 19 20 16 C 0.000000 17 C 1.412021 0.000000 18 H 1.099735 2.201380 0.000000 19 H 2.256144 1.087263 2.690637 0.000000 20 C 2.327994 1.476887 3.291525 2.243541 0.000000 21 O 3.537708 2.495535 4.475100 2.921948 1.220671 22 C 1.500931 2.332526 2.240423 3.377202 2.276056 23 O 2.507610 3.539117 2.941631 4.569590 3.408213 21 22 23 21 O 0.000000 22 C 3.398708 0.000000 23 O 4.435261 1.220253 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.203858 -0.920593 1.366254 2 6 0 1.629515 -1.397579 0.141610 3 6 0 1.177050 1.261780 0.365813 4 6 0 1.004491 0.450990 1.502023 5 1 0 1.069400 -1.588074 2.229343 6 1 0 0.742629 0.905153 2.467565 7 1 0 0.891612 2.325658 0.452053 8 1 0 1.496056 -2.454957 -0.134343 9 6 0 2.320203 0.932787 -0.540803 10 1 0 2.203548 1.443730 -1.532250 11 1 0 3.255876 1.348000 -0.074474 12 6 0 2.481312 -0.569310 -0.747913 13 1 0 2.295614 -0.837695 -1.821773 14 1 0 3.549715 -0.850789 -0.523817 15 8 0 -2.319036 0.091056 0.169663 16 6 0 -0.270733 0.636215 -0.879303 17 6 0 -0.404832 -0.769199 -0.904444 18 1 0 0.126559 1.198126 -1.737110 19 1 0 0.092080 -1.486024 -1.553582 20 6 0 -1.667212 -1.103856 -0.214809 21 8 0 -2.257325 -2.137261 0.056997 22 6 0 -1.495599 1.165607 -0.192104 23 8 0 -1.872564 2.280682 0.129644 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2703058 0.7830947 0.6067633 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.4056040110 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.385949532197E-01 A.U. after 15 cycles Convg = 0.6304D-08 -V/T = 0.9992 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 -0.010522661 -0.001518633 0.008861349 2 6 0.009817866 -0.000595285 -0.013181818 3 6 -0.001282698 -0.000539508 -0.002995916 4 6 -0.004094981 0.006152926 0.009921275 5 1 0.003819275 -0.001103979 -0.007558552 6 1 0.002550445 -0.000943123 -0.008329181 7 1 0.002256151 0.001105222 0.001586156 8 1 -0.003470097 -0.002891082 0.004675872 9 6 0.001385800 -0.002066941 -0.000658318 10 1 -0.000200119 0.000379709 0.000174318 11 1 -0.000108557 -0.000247167 0.000096009 12 6 0.000641557 0.000753197 0.000620629 13 1 0.000083058 0.000555865 -0.000447385 14 1 0.000966981 -0.000265877 0.000252458 15 8 -0.000890534 -0.000837186 0.000127906 16 6 0.006386295 0.001714655 -0.005441477 17 6 -0.005883358 0.001228254 0.011096021 18 1 -0.002384999 0.001485909 0.001240800 19 1 0.005649160 0.002093820 -0.002586562 20 6 -0.002954039 -0.003221137 0.001067529 21 8 0.000168012 -0.000426368 -0.000158465 22 6 -0.003505945 -0.001999074 0.002459233 23 8 0.001573389 0.001185803 -0.000821882 ------------------------------------------------------------------- Cartesian Forces: Max 0.013181818 RMS 0.004118859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005036367 RMS 0.001529633 Search for a saddle point. Step number 14 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05996 0.00026 0.00330 0.00611 0.00697 Eigenvalues --- 0.00932 0.01176 0.01351 0.01886 0.02116 Eigenvalues --- 0.02196 0.02684 0.02894 0.03090 0.03130 Eigenvalues --- 0.03508 0.03664 0.03713 0.03796 0.03863 Eigenvalues --- 0.03968 0.04282 0.04399 0.04506 0.04775 Eigenvalues --- 0.05437 0.05700 0.06057 0.06712 0.07185 Eigenvalues --- 0.07368 0.07489 0.09220 0.10135 0.12461 Eigenvalues --- 0.14257 0.16205 0.16640 0.18258 0.20118 Eigenvalues --- 0.26267 0.27064 0.29191 0.30528 0.30793 Eigenvalues --- 0.31752 0.32191 0.32223 0.32323 0.32520 Eigenvalues --- 0.32836 0.33042 0.34080 0.36532 0.36932 Eigenvalues --- 0.38446 0.40508 0.41362 0.42529 0.52344 Eigenvalues --- 0.56309 1.11593 1.12495 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D32 D79 1 -0.68485 -0.39892 0.14904 -0.13755 -0.13649 D71 D80 R2 A33 D31 1 0.13228 -0.12604 -0.12377 0.11689 -0.11449 RFO step: Lambda0=6.592246765D-05 Lambda=-1.40525184D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.649 Iteration 1 RMS(Cart)= 0.06878716 RMS(Int)= 0.00231537 Iteration 2 RMS(Cart)= 0.00257362 RMS(Int)= 0.00106808 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00106808 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00106808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61059 0.00450 0.00000 0.02347 0.02399 2.63458 R2 2.63169 0.00379 0.00000 0.00991 0.01019 2.64188 R3 2.07744 0.00075 0.00000 -0.00116 -0.00116 2.07627 R4 2.08043 0.00035 0.00000 -0.00163 -0.00163 2.07880 R5 2.80473 0.00215 0.00000 0.01009 0.00985 2.81458 R6 4.48294 -0.00473 0.00000 -0.19443 -0.19507 4.28787 R7 2.65782 0.00063 0.00000 -0.01253 -0.01272 2.64510 R8 2.08791 0.00024 0.00000 -0.00138 -0.00138 2.08653 R9 2.82638 0.00081 0.00000 -0.01061 -0.01065 2.81573 R10 3.79723 -0.00156 0.00000 0.08711 0.08756 3.88479 R11 2.07621 0.00055 0.00000 0.00033 0.00033 2.07654 R12 2.11922 0.00009 0.00000 0.00014 0.00014 2.11936 R13 2.12571 0.00009 0.00000 0.00114 0.00114 2.12685 R14 2.88153 0.00115 0.00000 -0.00130 -0.00145 2.88008 R15 2.12095 0.00006 0.00000 0.00074 0.00074 2.12169 R16 2.13040 0.00003 0.00000 -0.00104 -0.00104 2.12935 R17 2.67282 0.00045 0.00000 -0.00249 -0.00272 2.67010 R18 2.64803 0.00128 0.00000 0.01153 0.01180 2.65983 R19 2.66833 -0.00163 0.00000 -0.01408 -0.01389 2.65444 R20 2.07820 0.00014 0.00000 -0.00494 -0.00494 2.07326 R21 2.83635 -0.00100 0.00000 -0.00790 -0.00750 2.82885 R22 2.05463 0.00099 0.00000 0.00442 0.00442 2.05905 R23 2.79091 0.00019 0.00000 0.00905 0.00862 2.79954 R24 2.30673 0.00045 0.00000 -0.00023 -0.00023 2.30650 R25 2.30594 0.00068 0.00000 0.00011 0.00011 2.30606 A1 2.06076 -0.00150 0.00000 -0.00864 -0.00843 2.05232 A2 2.12237 0.00001 0.00000 -0.04532 -0.04693 2.07544 A3 2.09895 0.00166 0.00000 0.05781 0.05587 2.15482 A4 2.11352 0.00033 0.00000 0.00730 0.00646 2.11998 A5 2.11232 -0.00027 0.00000 -0.00625 -0.00652 2.10580 A6 1.60601 -0.00061 0.00000 0.02117 0.02151 1.62752 A7 2.04355 -0.00020 0.00000 -0.00838 -0.00839 2.03516 A8 1.61073 0.00207 0.00000 0.02299 0.02337 1.63410 A9 1.65094 -0.00062 0.00000 -0.00298 -0.00324 1.64771 A10 2.04917 -0.00009 0.00000 0.01197 0.01130 2.06047 A11 2.04503 0.00063 0.00000 0.01998 0.01992 2.06495 A12 1.80566 -0.00114 0.00000 -0.03928 -0.03952 1.76614 A13 2.04494 0.00018 0.00000 -0.00119 -0.00193 2.04301 A14 1.73351 -0.00033 0.00000 -0.00194 -0.00183 1.73168 A15 1.67760 0.00019 0.00000 -0.01415 -0.01401 1.66360 A16 2.06172 0.00070 0.00000 0.00774 0.00727 2.06899 A17 2.12577 -0.00181 0.00000 -0.04401 -0.04512 2.08064 A18 2.09543 0.00119 0.00000 0.03809 0.03653 2.13197 A19 1.93497 -0.00011 0.00000 0.00077 0.00081 1.93578 A20 1.87892 -0.00006 0.00000 -0.00158 -0.00164 1.87728 A21 1.96035 0.00021 0.00000 -0.00085 -0.00081 1.95954 A22 1.85965 -0.00001 0.00000 -0.00065 -0.00065 1.85900 A23 1.91742 -0.00022 0.00000 0.00240 0.00205 1.91947 A24 1.90926 0.00018 0.00000 -0.00018 0.00015 1.90941 A25 1.99072 0.00058 0.00000 0.00757 0.00748 1.99820 A26 1.92307 -0.00027 0.00000 -0.00723 -0.00723 1.91584 A27 1.86025 0.00014 0.00000 0.00679 0.00684 1.86709 A28 1.92627 -0.00047 0.00000 -0.00426 -0.00407 1.92219 A29 1.89556 0.00006 0.00000 -0.00161 -0.00181 1.89376 A30 1.86219 -0.00004 0.00000 -0.00132 -0.00132 1.86087 A31 1.88268 0.00027 0.00000 0.00191 0.00193 1.88461 A32 1.97069 -0.00029 0.00000 -0.02980 -0.03014 1.94055 A33 1.63481 0.00098 0.00000 -0.00814 -0.00803 1.62678 A34 1.76652 -0.00255 0.00000 -0.03203 -0.03163 1.73488 A35 2.12820 -0.00045 0.00000 0.02218 0.02184 2.15003 A36 1.85637 0.00079 0.00000 0.00423 0.00272 1.85909 A37 2.06204 0.00086 0.00000 0.02270 0.02202 2.08407 A38 1.74605 0.00239 0.00000 0.05373 0.05348 1.79953 A39 1.26264 0.00217 0.00000 0.08493 0.08656 1.34920 A40 2.05678 -0.00474 0.00000 -0.12166 -0.12216 1.93462 A41 2.24392 -0.00004 0.00000 -0.00664 -0.01216 2.23177 A42 1.87381 0.00057 0.00000 0.00453 0.00597 1.87978 A43 2.11770 -0.00070 0.00000 -0.00992 -0.00672 2.11098 A44 1.90648 -0.00090 0.00000 -0.00724 -0.00790 1.89858 A45 2.01739 0.00063 0.00000 0.00886 0.00918 2.02657 A46 2.35891 0.00026 0.00000 -0.00172 -0.00139 2.35753 A47 1.90422 -0.00073 0.00000 -0.00332 -0.00273 1.90149 A48 2.03883 0.00028 0.00000 -0.00263 -0.00292 2.03591 A49 2.33940 0.00045 0.00000 0.00601 0.00572 2.34512 D1 -2.79245 -0.00126 0.00000 -0.04571 -0.04635 -2.83880 D2 0.53203 -0.00032 0.00000 0.00336 0.00345 0.53548 D3 -1.15370 0.00082 0.00000 -0.00540 -0.00505 -1.15875 D4 0.39967 -0.00504 0.00000 -0.13496 -0.13300 0.26667 D5 -2.55903 -0.00409 0.00000 -0.08589 -0.08320 -2.64224 D6 2.03843 -0.00296 0.00000 -0.09465 -0.09170 1.94673 D7 0.05965 -0.00031 0.00000 -0.02212 -0.02229 0.03736 D8 -3.05719 -0.00416 0.00000 -0.10790 -0.10614 3.11985 D9 -3.13177 0.00337 0.00000 0.06281 0.06544 -3.06633 D10 0.03458 -0.00048 0.00000 -0.02297 -0.01842 0.01616 D11 -0.45395 0.00006 0.00000 -0.00528 -0.00523 -0.45917 D12 -2.63151 0.00047 0.00000 0.00044 0.00034 -2.63117 D13 1.63767 0.00057 0.00000 0.00191 0.00182 1.63949 D14 2.86347 0.00092 0.00000 0.04032 0.04074 2.90421 D15 0.68591 0.00132 0.00000 0.04603 0.04630 0.73221 D16 -1.32810 0.00143 0.00000 0.04750 0.04778 -1.28032 D17 1.20650 -0.00108 0.00000 0.01693 0.01713 1.22363 D18 -0.97106 -0.00067 0.00000 0.02264 0.02269 -0.94837 D19 -2.98507 -0.00057 0.00000 0.02411 0.02418 -2.96089 D20 1.22200 -0.00044 0.00000 -0.03445 -0.03638 1.18563 D21 -2.83676 -0.00116 0.00000 -0.05743 -0.05442 -2.89118 D22 -0.80022 -0.00060 0.00000 -0.02102 -0.02142 -0.82164 D23 -2.94516 -0.00002 0.00000 -0.02418 -0.02597 -2.97113 D24 -0.72073 -0.00074 0.00000 -0.04717 -0.04401 -0.76475 D25 1.31580 -0.00018 0.00000 -0.01076 -0.01101 1.30479 D26 -0.89594 -0.00004 0.00000 -0.03033 -0.03205 -0.92799 D27 1.32848 -0.00076 0.00000 -0.05331 -0.05010 1.27839 D28 -2.91817 -0.00020 0.00000 -0.01690 -0.01709 -2.93526 D29 3.00790 -0.00097 0.00000 -0.02466 -0.02533 2.98257 D30 -0.15800 0.00276 0.00000 0.05837 0.05990 -0.09809 D31 -0.69927 0.00039 0.00000 0.02958 0.02993 -0.66933 D32 2.41802 0.00412 0.00000 0.11261 0.11517 2.53319 D33 1.12012 0.00018 0.00000 -0.00286 -0.00309 1.11703 D34 -2.04578 0.00391 0.00000 0.08018 0.08215 -1.96364 D35 2.87277 -0.00038 0.00000 -0.02562 -0.02590 2.84687 D36 -1.38266 -0.00048 0.00000 -0.02691 -0.02719 -1.40985 D37 0.72021 -0.00017 0.00000 -0.02870 -0.02858 0.69163 D38 -0.83302 0.00088 0.00000 0.03277 0.03306 -0.79997 D39 1.19474 0.00078 0.00000 0.03148 0.03177 1.22650 D40 -2.98558 0.00109 0.00000 0.02969 0.03037 -2.95521 D41 0.97823 0.00065 0.00000 0.02240 0.02282 1.00105 D42 3.00599 0.00055 0.00000 0.02112 0.02153 3.02752 D43 -1.17433 0.00086 0.00000 0.01933 0.02013 -1.15419 D44 -0.73981 -0.00204 0.00000 -0.05871 -0.05886 -0.79867 D45 -2.95731 -0.00197 0.00000 -0.06776 -0.06784 -3.02516 D46 1.23770 -0.00264 0.00000 -0.08316 -0.08306 1.15463 D47 -2.85622 -0.00144 0.00000 -0.05768 -0.05757 -2.91379 D48 1.20946 -0.00137 0.00000 -0.06673 -0.06655 1.14291 D49 -0.87872 -0.00204 0.00000 -0.08213 -0.08177 -0.96049 D50 1.35216 -0.00160 0.00000 -0.05255 -0.05183 1.30033 D51 -0.86534 -0.00153 0.00000 -0.06159 -0.06081 -0.92615 D52 -2.95352 -0.00220 0.00000 -0.07699 -0.07603 -3.02955 D53 -0.15926 0.00020 0.00000 0.02043 0.02030 -0.13895 D54 2.01660 -0.00010 0.00000 0.01314 0.01307 2.02967 D55 -2.23088 -0.00038 0.00000 0.00821 0.00816 -2.22273 D56 -2.32161 0.00035 0.00000 0.01827 0.01832 -2.30329 D57 -0.14576 0.00005 0.00000 0.01098 0.01108 -0.13467 D58 1.88995 -0.00023 0.00000 0.00605 0.00617 1.89612 D59 1.92599 0.00039 0.00000 0.01778 0.01783 1.94383 D60 -2.18134 0.00008 0.00000 0.01050 0.01060 -2.17074 D61 -0.14563 -0.00019 0.00000 0.00557 0.00569 -0.13995 D62 -0.04616 0.00009 0.00000 0.00692 0.00721 -0.03896 D63 3.12117 0.00048 0.00000 0.01005 0.01057 3.13175 D64 0.02961 -0.00024 0.00000 -0.01386 -0.01394 0.01567 D65 -3.07672 -0.00020 0.00000 -0.01571 -0.01571 -3.09243 D66 -0.25997 0.00092 0.00000 0.04789 0.04916 -0.21081 D67 -1.57523 -0.00371 0.00000 -0.10271 -0.10137 -1.67660 D68 1.89600 -0.00301 0.00000 -0.06106 -0.06044 1.83555 D69 1.66339 0.00171 0.00000 0.02746 0.02784 1.69122 D70 0.34812 -0.00292 0.00000 -0.12314 -0.12269 0.22544 D71 -2.46383 -0.00222 0.00000 -0.08148 -0.08176 -2.54560 D72 -2.18209 0.00364 0.00000 0.09733 0.09822 -2.08386 D73 2.78584 -0.00099 0.00000 -0.05328 -0.05230 2.73354 D74 -0.02612 -0.00029 0.00000 -0.01162 -0.01137 -0.03750 D75 -2.06359 0.00148 0.00000 0.06170 0.06161 -2.00198 D76 1.03422 0.00142 0.00000 0.06368 0.06351 1.09773 D77 -0.00140 0.00034 0.00000 0.01617 0.01600 0.01461 D78 3.09641 0.00027 0.00000 0.01815 0.01791 3.11432 D79 2.46778 0.00155 0.00000 0.08303 0.08352 2.55130 D80 -0.71759 0.00149 0.00000 0.08501 0.08542 -0.63217 D81 1.99715 0.00093 0.00000 0.00746 0.00797 2.00512 D82 -1.17737 0.00043 0.00000 0.00365 0.00388 -1.17349 D83 0.04547 0.00013 0.00000 0.00349 0.00313 0.04859 D84 -3.12906 -0.00037 0.00000 -0.00032 -0.00096 -3.13002 D85 -2.79530 0.00065 0.00000 0.04103 0.04213 -2.75317 D86 0.31337 0.00014 0.00000 0.03722 0.03804 0.35141 Item Value Threshold Converged? Maximum Force 0.005036 0.000450 NO RMS Force 0.001530 0.000300 NO Maximum Displacement 0.312221 0.001800 NO RMS Displacement 0.069466 0.001200 NO Predicted change in Energy=-8.341260D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.592377 2.318425 0.114840 2 6 0 1.805099 2.006917 0.727991 3 6 0 1.122031 4.625663 0.539064 4 6 0 0.232330 3.667216 0.040011 5 1 0 -0.011142 1.505699 -0.312264 6 1 0 -0.708143 3.944511 -0.456080 7 1 0 0.904263 5.689719 0.340319 8 1 0 2.287914 1.029319 0.582030 9 6 0 1.875851 4.309339 1.784797 10 1 0 2.752975 4.997372 1.907548 11 1 0 1.190553 4.506168 2.655619 12 6 0 2.342144 2.858915 1.825274 13 1 0 3.463976 2.813530 1.826918 14 1 0 1.999606 2.400094 2.795758 15 8 0 2.032846 3.747982 -2.893969 16 6 0 2.725868 4.376532 -0.722571 17 6 0 3.031531 3.016095 -0.892493 18 1 0 3.359677 5.067920 -0.153410 19 1 0 3.777216 2.426491 -0.359999 20 6 0 2.560524 2.613184 -2.238047 21 8 0 2.561229 1.574289 -2.878699 22 6 0 2.102810 4.836024 -2.003805 23 8 0 1.635877 5.893654 -2.394392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394162 0.000000 3 C 2.404963 2.712951 0.000000 4 C 1.398024 2.388203 1.399729 0.000000 5 H 1.098716 2.152227 3.426809 2.203528 0.000000 6 H 2.159040 3.387134 2.191761 1.098858 2.540531 7 H 3.393190 3.811145 1.104146 2.152254 4.332419 8 H 2.180575 1.100051 3.780848 3.387877 2.512441 9 C 2.898242 2.534362 1.490018 2.481484 3.977287 10 H 3.880561 3.351514 2.161225 3.407442 4.975912 11 H 3.405818 3.215536 2.121033 2.909199 4.388077 12 C 2.505873 1.489412 2.502880 2.879554 3.455173 13 H 3.379708 2.147123 3.229101 3.790165 4.285203 14 H 3.028909 2.113784 3.288763 3.510414 3.808262 15 O 3.629258 4.025142 3.658637 3.443345 3.983833 16 C 3.080397 2.926948 2.055744 2.702294 3.987639 17 C 2.729640 2.269041 2.878585 3.021432 3.446132 18 H 3.910196 3.544477 2.383731 3.432154 4.906840 19 H 3.221855 2.291072 3.562959 3.776986 3.898948 20 C 3.081649 3.120194 3.719097 3.423598 3.398328 21 O 3.659425 3.710406 4.802424 4.280535 3.634335 22 C 3.620548 3.944007 2.733562 3.006991 4.291989 23 O 4.490812 4.988450 3.236820 3.585148 5.128555 6 7 8 9 10 6 H 0.000000 7 H 2.505964 0.000000 8 H 4.307246 4.867467 0.000000 9 C 3.439717 2.221699 3.517808 0.000000 10 H 4.321411 2.520573 4.209361 1.121519 0.000000 11 H 3.688249 2.615983 4.194336 1.125481 1.800571 12 C 3.960725 3.505145 2.212694 1.524073 2.179117 13 H 4.888534 4.127295 2.473111 2.182054 2.298083 14 H 4.504618 4.248598 2.619683 2.163926 2.846460 15 O 3.673547 3.937596 4.420266 4.714936 5.013395 16 C 3.471324 2.484439 3.619064 2.648384 2.702537 17 C 3.877831 3.632266 2.583498 3.189978 3.441407 18 H 4.230936 2.580593 4.242622 2.556136 2.149561 19 H 4.736249 4.403743 2.248895 3.429352 3.577746 20 C 3.953735 4.342377 3.245886 4.419162 4.786162 21 O 4.709121 5.481275 3.514020 5.449627 5.887480 22 C 3.330421 2.767712 4.605628 3.831764 3.968303 23 O 3.612567 2.838220 5.739859 4.475853 4.534084 11 12 13 14 15 11 H 0.000000 12 C 2.174645 0.000000 13 H 2.953002 1.122750 0.000000 14 H 2.260476 1.126805 1.803873 0.000000 15 O 5.664118 4.812209 5.020767 5.847298 0.000000 16 C 3.712973 2.990304 3.080206 4.100293 2.364387 17 C 4.265984 2.808241 2.761021 3.879114 2.353494 18 H 3.593232 3.135326 3.002474 4.202937 3.318641 19 H 4.484399 2.649875 2.242883 3.622071 3.348159 20 C 5.422931 4.076597 4.168969 5.069441 1.412956 21 O 6.411189 4.881149 4.949091 5.761670 2.237043 22 C 4.759333 4.316027 4.540671 5.383327 1.407524 23 O 5.256048 5.245382 5.536114 6.266970 2.238542 16 17 18 19 20 16 C 0.000000 17 C 1.404668 0.000000 18 H 1.097121 2.205427 0.000000 19 H 2.244872 1.089600 2.682193 0.000000 20 C 2.330966 1.481451 3.318144 2.245497 0.000000 21 O 3.539571 2.499000 4.502241 2.923820 1.220548 22 C 1.496962 2.325871 2.248878 3.363270 2.281532 23 O 2.506935 3.533255 2.945390 4.554701 3.411876 21 22 23 21 O 0.000000 22 C 3.408006 0.000000 23 O 4.443843 1.220313 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.040069 -0.898946 1.377325 2 6 0 1.500752 -1.401121 0.161069 3 6 0 1.198590 1.285692 0.384311 4 6 0 0.907774 0.487660 1.496881 5 1 0 0.768494 -1.604408 2.174662 6 1 0 0.527311 0.911023 2.436828 7 1 0 0.947077 2.359591 0.435502 8 1 0 1.368050 -2.458777 -0.110715 9 6 0 2.348109 0.899352 -0.481428 10 1 0 2.291126 1.414558 -1.475973 11 1 0 3.287450 1.268436 0.016690 12 6 0 2.439845 -0.608837 -0.680797 13 1 0 2.288283 -0.865496 -1.763259 14 1 0 3.482501 -0.942145 -0.413471 15 8 0 -2.245982 0.069734 0.179391 16 6 0 -0.250643 0.670700 -0.937653 17 6 0 -0.351348 -0.730087 -0.964978 18 1 0 0.166677 1.259036 -1.764321 19 1 0 0.117463 -1.420872 -1.665165 20 6 0 -1.580909 -1.107780 -0.229979 21 8 0 -2.129468 -2.160704 0.053168 22 6 0 -1.465027 1.170782 -0.219263 23 8 0 -1.870512 2.275290 0.104478 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2612538 0.8229346 0.6295348 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.1117272886 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.454577034309E-01 A.U. after 15 cycles Convg = 0.5344D-08 -V/T = 0.9990 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 0.004416013 -0.000338930 0.012034199 2 6 0.001744587 0.007364996 -0.010840083 3 6 -0.002057282 0.001955021 -0.003505623 4 6 -0.005977544 -0.009520190 0.003211954 5 1 -0.001026356 0.003346511 -0.005570295 6 1 0.002260722 0.002982355 -0.004351521 7 1 0.001699345 0.000815939 0.001013160 8 1 -0.003742919 -0.002891932 0.003280896 9 6 0.001038473 -0.003077290 0.000581245 10 1 -0.000098075 0.000241957 -0.000033009 11 1 0.000117617 -0.000300141 0.000300983 12 6 0.000038564 -0.001986801 0.001388855 13 1 0.000008438 0.000443242 0.000025234 14 1 0.000638804 -0.000459358 0.000077978 15 8 -0.000794783 0.000250364 0.001018845 16 6 0.003555131 0.007766163 -0.005840822 17 6 -0.002910594 -0.008650301 0.009804830 18 1 -0.002127095 0.001521507 0.000808925 19 1 0.005671494 0.001993324 -0.003193645 20 6 -0.000558616 0.000836248 -0.000066470 21 8 -0.000468368 0.000460613 0.000148007 22 6 -0.003158207 -0.002729194 0.000673200 23 8 0.001730652 -0.000024103 -0.000966844 ------------------------------------------------------------------- Cartesian Forces: Max 0.012034199 RMS 0.003794329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005873762 RMS 0.001300167 Search for a saddle point. Step number 15 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05966 -0.00106 0.00324 0.00552 0.00692 Eigenvalues --- 0.00889 0.01164 0.01303 0.01937 0.02108 Eigenvalues --- 0.02154 0.02735 0.03016 0.03076 0.03313 Eigenvalues --- 0.03538 0.03654 0.03708 0.03812 0.03942 Eigenvalues --- 0.04169 0.04199 0.04340 0.04423 0.04823 Eigenvalues --- 0.05456 0.05618 0.06082 0.06724 0.07183 Eigenvalues --- 0.07368 0.07483 0.09220 0.10106 0.12459 Eigenvalues --- 0.14266 0.16166 0.16559 0.18253 0.20211 Eigenvalues --- 0.26365 0.27041 0.29219 0.30529 0.30811 Eigenvalues --- 0.31749 0.32191 0.32223 0.32323 0.32507 Eigenvalues --- 0.32826 0.33042 0.34105 0.36547 0.36928 Eigenvalues --- 0.38399 0.40543 0.41443 0.42539 0.52374 Eigenvalues --- 0.56312 1.11594 1.12496 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D32 D79 1 -0.67536 -0.41734 0.15443 -0.13242 -0.13021 D71 R2 D80 D31 D73 1 0.12842 -0.12465 -0.11962 -0.11385 -0.11254 RFO step: Lambda0=1.266513806D-04 Lambda=-1.26114023D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.496 Iteration 1 RMS(Cart)= 0.05631298 RMS(Int)= 0.00219933 Iteration 2 RMS(Cart)= 0.00213569 RMS(Int)= 0.00108876 Iteration 3 RMS(Cart)= 0.00000275 RMS(Int)= 0.00108876 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00108876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63458 -0.00302 0.00000 -0.00460 -0.00417 2.63041 R2 2.64188 -0.00378 0.00000 -0.00962 -0.00935 2.63253 R3 2.07627 0.00025 0.00000 0.00124 0.00124 2.07751 R4 2.07880 0.00049 0.00000 0.00017 0.00017 2.07897 R5 2.81458 0.00001 0.00000 -0.00858 -0.00943 2.80515 R6 4.28787 -0.00156 0.00000 -0.11565 -0.11458 4.17328 R7 2.64510 0.00164 0.00000 -0.00157 -0.00180 2.64331 R8 2.08653 0.00027 0.00000 -0.00318 -0.00318 2.08336 R9 2.81573 0.00259 0.00000 0.00946 0.00998 2.82571 R10 3.88479 -0.00050 0.00000 0.09928 0.09837 3.98316 R11 2.07654 0.00078 0.00000 0.00161 0.00161 2.07815 R12 2.11936 0.00007 0.00000 0.00016 0.00016 2.11952 R13 2.12685 0.00011 0.00000 0.00097 0.00097 2.12782 R14 2.88008 0.00062 0.00000 0.00188 0.00129 2.88137 R15 2.12169 -0.00001 0.00000 0.00002 0.00002 2.12171 R16 2.12935 0.00006 0.00000 -0.00058 -0.00058 2.12878 R17 2.67010 -0.00027 0.00000 -0.00859 -0.00889 2.66121 R18 2.65983 -0.00103 0.00000 -0.00190 -0.00216 2.65767 R19 2.65444 0.00391 0.00000 0.00463 0.00520 2.65964 R20 2.07326 0.00015 0.00000 -0.00607 -0.00607 2.06719 R21 2.82885 -0.00035 0.00000 -0.01034 -0.01020 2.81865 R22 2.05905 0.00124 0.00000 0.00260 0.00260 2.06164 R23 2.79954 -0.00003 0.00000 0.01269 0.01273 2.81227 R24 2.30650 -0.00047 0.00000 -0.00018 -0.00018 2.30632 R25 2.30606 -0.00037 0.00000 0.00008 0.00008 2.30614 A1 2.05232 0.00219 0.00000 0.03405 0.03425 2.08657 A2 2.07544 0.00362 0.00000 0.09172 0.09028 2.16572 A3 2.15482 -0.00587 0.00000 -0.12779 -0.12815 2.02667 A4 2.11998 -0.00032 0.00000 -0.01030 -0.01107 2.10891 A5 2.10580 0.00017 0.00000 -0.00635 -0.00602 2.09978 A6 1.62752 -0.00019 0.00000 0.02230 0.02204 1.64956 A7 2.03516 -0.00024 0.00000 0.00724 0.00683 2.04199 A8 1.63410 0.00104 0.00000 0.01598 0.01579 1.64989 A9 1.64771 0.00092 0.00000 0.00299 0.00303 1.65073 A10 2.06047 0.00075 0.00000 0.01799 0.01797 2.07844 A11 2.06495 -0.00128 0.00000 0.00866 0.00789 2.07284 A12 1.76614 -0.00023 0.00000 -0.02092 -0.02095 1.74519 A13 2.04301 0.00074 0.00000 -0.00188 -0.00275 2.04025 A14 1.73168 -0.00111 0.00000 -0.00951 -0.00897 1.72271 A15 1.66360 0.00092 0.00000 -0.01954 -0.01922 1.64438 A16 2.06899 -0.00046 0.00000 -0.02570 -0.02605 2.04294 A17 2.08064 0.00298 0.00000 0.09475 0.09371 2.17436 A18 2.13197 -0.00262 0.00000 -0.07182 -0.07168 2.06029 A19 1.93578 -0.00017 0.00000 -0.00761 -0.00792 1.92786 A20 1.87728 0.00018 0.00000 -0.00415 -0.00432 1.87296 A21 1.95954 0.00018 0.00000 0.01893 0.01971 1.97925 A22 1.85900 0.00001 0.00000 0.00126 0.00134 1.86035 A23 1.91947 0.00025 0.00000 -0.00228 -0.00219 1.91728 A24 1.90941 -0.00046 0.00000 -0.00721 -0.00775 1.90166 A25 1.99820 -0.00097 0.00000 -0.01597 -0.01674 1.98146 A26 1.91584 0.00041 0.00000 0.00513 0.00535 1.92119 A27 1.86709 0.00029 0.00000 0.00798 0.00821 1.87530 A28 1.92219 0.00033 0.00000 -0.00073 -0.00069 1.92150 A29 1.89376 0.00027 0.00000 0.00847 0.00893 1.90269 A30 1.86087 -0.00029 0.00000 -0.00386 -0.00400 1.85687 A31 1.88461 0.00074 0.00000 -0.00194 -0.00210 1.88251 A32 1.94055 -0.00154 0.00000 -0.02299 -0.02338 1.91716 A33 1.62678 0.00075 0.00000 -0.01598 -0.01556 1.61123 A34 1.73488 -0.00057 0.00000 -0.03031 -0.03034 1.70454 A35 2.15003 0.00045 0.00000 0.01760 0.01672 2.16676 A36 1.85909 -0.00002 0.00000 0.01287 0.01243 1.87152 A37 2.08407 0.00038 0.00000 0.01312 0.01207 2.09614 A38 1.79953 0.00070 0.00000 0.03227 0.03146 1.83099 A39 1.34920 0.00248 0.00000 0.09232 0.09309 1.44229 A40 1.93462 -0.00164 0.00000 -0.08799 -0.08815 1.84647 A41 2.23177 0.00068 0.00000 -0.00578 -0.00965 2.22211 A42 1.87978 -0.00135 0.00000 -0.01946 -0.01940 1.86039 A43 2.11098 0.00012 0.00000 0.00814 0.01044 2.12142 A44 1.89858 0.00055 0.00000 0.01014 0.01029 1.90886 A45 2.02657 -0.00063 0.00000 -0.00349 -0.00359 2.02298 A46 2.35753 0.00009 0.00000 -0.00649 -0.00656 2.35097 A47 1.90149 0.00009 0.00000 -0.00147 -0.00118 1.90032 A48 2.03591 -0.00062 0.00000 -0.00417 -0.00434 2.03156 A49 2.34512 0.00054 0.00000 0.00594 0.00578 2.35090 D1 -2.83880 -0.00115 0.00000 -0.03274 -0.03144 -2.87024 D2 0.53548 0.00088 0.00000 0.01483 0.01511 0.55059 D3 -1.15875 -0.00009 0.00000 -0.00131 -0.00083 -1.15957 D4 0.26667 -0.00325 0.00000 -0.09559 -0.09794 0.16874 D5 -2.64224 -0.00121 0.00000 -0.04802 -0.05139 -2.69362 D6 1.94673 -0.00219 0.00000 -0.06416 -0.06733 1.87940 D7 0.03736 -0.00009 0.00000 -0.02144 -0.02085 0.01651 D8 3.11985 -0.00214 0.00000 -0.07574 -0.07783 3.04202 D9 -3.06633 0.00189 0.00000 0.03939 0.03588 -3.03045 D10 0.01616 -0.00016 0.00000 -0.01491 -0.02110 -0.00494 D11 -0.45917 -0.00028 0.00000 -0.00747 -0.00752 -0.46669 D12 -2.63117 -0.00032 0.00000 0.00135 0.00159 -2.62957 D13 1.63949 -0.00033 0.00000 -0.00104 -0.00094 1.63855 D14 2.90421 0.00167 0.00000 0.04003 0.03954 2.94374 D15 0.73221 0.00164 0.00000 0.04885 0.04864 0.78086 D16 -1.28032 0.00162 0.00000 0.04647 0.04612 -1.23420 D17 1.22363 0.00007 0.00000 0.01954 0.01918 1.24281 D18 -0.94837 0.00003 0.00000 0.02836 0.02829 -0.92007 D19 -2.96089 0.00002 0.00000 0.02597 0.02576 -2.93513 D20 1.18563 -0.00139 0.00000 -0.05491 -0.05604 1.12958 D21 -2.89118 -0.00047 0.00000 -0.05301 -0.05042 -2.94159 D22 -0.82164 0.00051 0.00000 -0.01126 -0.01198 -0.83362 D23 -2.97113 -0.00163 0.00000 -0.06114 -0.06251 -3.03364 D24 -0.76475 -0.00070 0.00000 -0.05924 -0.05688 -0.82163 D25 1.30479 0.00027 0.00000 -0.01750 -0.01844 1.28635 D26 -0.92799 -0.00164 0.00000 -0.05161 -0.05326 -0.98125 D27 1.27839 -0.00072 0.00000 -0.04970 -0.04764 1.23075 D28 -2.93526 0.00026 0.00000 -0.00796 -0.00920 -2.94446 D29 2.98257 -0.00030 0.00000 -0.01622 -0.01634 2.96623 D30 -0.09809 0.00161 0.00000 0.03377 0.03098 -0.06711 D31 -0.66933 0.00035 0.00000 0.03412 0.03370 -0.63564 D32 2.53319 0.00226 0.00000 0.08412 0.08102 2.61421 D33 1.11703 0.00088 0.00000 0.00139 0.00102 1.11805 D34 -1.96364 0.00279 0.00000 0.05139 0.04835 -1.91529 D35 2.84687 -0.00016 0.00000 -0.01837 -0.01827 2.82860 D36 -1.40985 -0.00014 0.00000 -0.02336 -0.02336 -1.43321 D37 0.69163 -0.00049 0.00000 -0.02354 -0.02387 0.66776 D38 -0.79997 0.00049 0.00000 0.03721 0.03663 -0.76333 D39 1.22650 0.00052 0.00000 0.03222 0.03154 1.25804 D40 -2.95521 0.00017 0.00000 0.03204 0.03103 -2.92418 D41 1.00105 -0.00011 0.00000 0.01526 0.01548 1.01653 D42 3.02752 -0.00009 0.00000 0.01026 0.01039 3.03790 D43 -1.15419 -0.00044 0.00000 0.01008 0.00988 -1.14432 D44 -0.79867 -0.00042 0.00000 -0.05689 -0.05690 -0.85558 D45 -3.02516 -0.00076 0.00000 -0.05987 -0.05959 -3.08475 D46 1.15463 -0.00123 0.00000 -0.06480 -0.06437 1.09027 D47 -2.91379 -0.00078 0.00000 -0.06644 -0.06685 -2.98065 D48 1.14291 -0.00112 0.00000 -0.06942 -0.06954 1.07337 D49 -0.96049 -0.00159 0.00000 -0.07435 -0.07432 -1.03481 D50 1.30033 -0.00154 0.00000 -0.05806 -0.05811 1.24222 D51 -0.92615 -0.00188 0.00000 -0.06104 -0.06080 -0.98695 D52 -3.02955 -0.00235 0.00000 -0.06597 -0.06557 -3.09512 D53 -0.13895 0.00006 0.00000 0.02126 0.02142 -0.11753 D54 2.02967 0.00014 0.00000 0.01548 0.01552 2.04519 D55 -2.22273 0.00012 0.00000 0.01531 0.01547 -2.20726 D56 -2.30329 -0.00003 0.00000 0.01926 0.01915 -2.28414 D57 -0.13467 0.00004 0.00000 0.01348 0.01325 -0.12142 D58 1.89612 0.00003 0.00000 0.01332 0.01320 1.90932 D59 1.94383 0.00008 0.00000 0.02326 0.02327 1.96709 D60 -2.17074 0.00016 0.00000 0.01747 0.01736 -2.15337 D61 -0.13995 0.00014 0.00000 0.01731 0.01731 -0.12263 D62 -0.03896 0.00004 0.00000 0.01132 0.01176 -0.02720 D63 3.13175 -0.00013 0.00000 0.00682 0.00764 3.13939 D64 0.01567 0.00009 0.00000 -0.01581 -0.01590 -0.00023 D65 -3.09243 -0.00009 0.00000 -0.02348 -0.02334 -3.11577 D66 -0.21081 0.00106 0.00000 0.04736 0.04805 -0.16277 D67 -1.67660 -0.00274 0.00000 -0.09400 -0.09316 -1.76976 D68 1.83555 -0.00104 0.00000 -0.04517 -0.04502 1.79053 D69 1.69122 0.00109 0.00000 0.01794 0.01805 1.70927 D70 0.22544 -0.00271 0.00000 -0.12342 -0.12316 0.10228 D71 -2.54560 -0.00101 0.00000 -0.07459 -0.07502 -2.62061 D72 -2.08386 0.00239 0.00000 0.08590 0.08691 -1.99696 D73 2.73354 -0.00141 0.00000 -0.05546 -0.05430 2.67924 D74 -0.03750 0.00029 0.00000 -0.00663 -0.00616 -0.04366 D75 -2.00198 0.00169 0.00000 0.04766 0.04806 -1.95392 D76 1.09773 0.00187 0.00000 0.05692 0.05711 1.15484 D77 0.01461 -0.00023 0.00000 0.01437 0.01418 0.02879 D78 3.11432 -0.00005 0.00000 0.02363 0.02323 3.13755 D79 2.55130 0.00105 0.00000 0.08118 0.08170 2.63300 D80 -0.63217 0.00123 0.00000 0.09044 0.09075 -0.54142 D81 2.00512 -0.00098 0.00000 -0.01910 -0.01732 1.98781 D82 -1.17349 -0.00077 0.00000 -0.01321 -0.01193 -1.18542 D83 0.04859 -0.00025 0.00000 -0.00276 -0.00336 0.04524 D84 -3.13002 -0.00005 0.00000 0.00313 0.00203 -3.12799 D85 -2.75317 0.00113 0.00000 0.04499 0.04598 -2.70719 D86 0.35141 0.00133 0.00000 0.05088 0.05136 0.40277 Item Value Threshold Converged? Maximum Force 0.005874 0.000450 NO RMS Force 0.001300 0.000300 NO Maximum Displacement 0.241459 0.001800 NO RMS Displacement 0.056753 0.001200 NO Predicted change in Energy=-6.608260D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.624640 2.347947 0.083464 2 6 0 1.836347 2.022488 0.686275 3 6 0 1.096373 4.632740 0.559766 4 6 0 0.225248 3.681008 0.019461 5 1 0 -0.016946 1.624809 -0.440039 6 1 0 -0.667037 4.040358 -0.513505 7 1 0 0.898705 5.702575 0.381422 8 1 0 2.295436 1.034671 0.532109 9 6 0 1.869208 4.283735 1.791371 10 1 0 2.738596 4.980719 1.919305 11 1 0 1.189220 4.452780 2.672790 12 6 0 2.356425 2.839056 1.811548 13 1 0 3.478779 2.810594 1.821893 14 1 0 2.017223 2.350625 2.768302 15 8 0 1.957840 3.668612 -2.831993 16 6 0 2.745499 4.393564 -0.730969 17 6 0 3.068349 3.028494 -0.845776 18 1 0 3.343251 5.121184 -0.174280 19 1 0 3.877190 2.495659 -0.343690 20 6 0 2.533462 2.574209 -2.158114 21 8 0 2.515203 1.510339 -2.755903 22 6 0 2.066964 4.795098 -1.997114 23 8 0 1.587438 5.833795 -2.421882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391956 0.000000 3 C 2.381108 2.716060 0.000000 4 C 1.393077 2.406444 1.398778 0.000000 5 H 1.099370 2.204864 3.359574 2.120791 0.000000 6 H 2.211121 3.431939 2.147660 1.099708 2.502578 7 H 3.378968 3.809876 1.102465 2.161318 4.259271 8 H 2.171989 1.100142 3.792706 3.398762 2.576905 9 C 2.865863 2.517053 1.495302 2.491094 3.950526 10 H 3.843255 3.329496 2.160169 3.408162 4.941826 11 H 3.384330 3.204893 2.122705 2.926607 4.375153 12 C 2.495304 1.484420 2.524280 2.909016 3.489545 13 H 3.373765 2.146700 3.254080 3.819927 4.329263 14 H 3.024509 2.115473 3.306606 3.540794 3.867571 15 O 3.467199 3.886219 3.629835 3.336588 3.714614 16 C 3.057105 2.908116 2.107799 2.724434 3.921956 17 C 2.701544 2.208406 2.904796 3.042635 3.413795 18 H 3.892059 3.551511 2.413682 3.439998 4.856562 19 H 3.283803 2.334472 3.621642 3.856632 3.991486 20 C 2.952874 2.980087 3.699952 3.360757 3.218342 21 O 3.512523 3.545664 4.770338 4.202183 3.433381 22 C 3.521030 3.865376 2.739716 2.949524 4.100963 23 O 4.399418 4.924294 3.251755 3.528486 4.921110 6 7 8 9 10 6 H 0.000000 7 H 2.452633 0.000000 8 H 4.347840 4.874720 0.000000 9 C 3.435727 2.223272 3.510532 0.000000 10 H 4.289659 2.504268 4.206186 1.121601 0.000000 11 H 3.710560 2.626168 4.182070 1.125993 1.801950 12 C 3.998790 3.517094 2.212802 1.524757 2.178161 13 H 4.914692 4.134645 2.493542 2.182154 2.294951 14 H 4.564067 4.264253 2.609541 2.170994 2.856321 15 O 3.521869 3.947759 4.285884 4.664947 4.990595 16 C 3.437651 2.522215 3.616640 2.672480 2.714545 17 C 3.884248 3.655691 2.543873 3.157232 3.400822 18 H 4.167214 2.573446 4.277440 2.595748 2.183675 19 H 4.802597 4.436380 2.324534 3.433321 3.548671 20 C 3.885554 4.348372 3.108719 4.354554 4.739062 21 O 4.642844 5.480029 3.329501 5.365327 5.826749 22 C 3.200858 2.801031 4.537619 3.827953 3.977924 23 O 3.455572 2.889651 5.679694 4.498176 4.571522 11 12 13 14 15 11 H 0.000000 12 C 2.169842 0.000000 13 H 2.943277 1.122763 0.000000 14 H 2.261364 1.126500 1.800946 0.000000 15 O 5.613229 4.733868 4.970725 5.753601 0.000000 16 C 3.743139 3.005373 3.092022 4.116902 2.358021 17 C 4.235566 2.757552 2.707839 3.824386 2.363904 18 H 3.632137 3.182050 3.056452 4.253603 3.330581 19 H 4.489395 2.660019 2.224335 3.628362 3.354307 20 C 5.354778 3.982424 4.097555 4.958434 1.408251 21 O 6.315608 4.759444 4.855446 5.609894 2.230378 22 C 4.763992 4.291363 4.529492 5.356036 1.406379 23 O 5.293531 5.242302 5.543153 6.265397 2.234593 16 17 18 19 20 16 C 0.000000 17 C 1.407419 0.000000 18 H 1.093912 2.214911 0.000000 19 H 2.243380 1.090975 2.684618 0.000000 20 C 2.322015 1.488190 3.328429 2.259183 0.000000 21 O 3.530776 2.501869 4.515379 2.940176 1.220453 22 C 1.491564 2.334361 2.248992 3.361272 2.275058 23 O 2.504907 3.542164 2.939798 4.550275 3.404326 21 22 23 21 O 0.000000 22 C 3.400930 0.000000 23 O 4.434478 1.220354 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 0.950271 -0.837274 1.376002 2 6 0 1.427157 -1.383480 0.187819 3 6 0 1.202347 1.315654 0.390591 4 6 0 0.838604 0.545744 1.500325 5 1 0 0.559606 -1.431682 2.214259 6 1 0 0.390646 1.060778 2.362550 7 1 0 0.972426 2.393873 0.387759 8 1 0 1.290937 -2.451917 -0.036234 9 6 0 2.355621 0.867685 -0.449177 10 1 0 2.329430 1.370488 -1.451421 11 1 0 3.296944 1.216353 0.060923 12 6 0 2.421488 -0.644849 -0.630247 13 1 0 2.300897 -0.909123 -1.714781 14 1 0 3.444208 -1.006667 -0.326713 15 8 0 -2.189643 0.038284 0.194560 16 6 0 -0.254063 0.675305 -0.992030 17 6 0 -0.308127 -0.730931 -1.012191 18 1 0 0.174338 1.284852 -1.793009 19 1 0 0.131564 -1.399143 -1.754075 20 6 0 -1.511942 -1.121200 -0.229102 21 8 0 -2.025549 -2.183275 0.083487 22 6 0 -1.456474 1.153086 -0.249943 23 8 0 -1.894845 2.249210 0.059260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2592822 0.8481401 0.6461999 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.0415570606 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.482296626826E-01 A.U. after 15 cycles Convg = 0.6876D-08 -V/T = 0.9990 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 -0.011238693 -0.001524321 -0.000516139 2 6 -0.001461858 0.002408090 -0.012257978 3 6 0.004140456 0.000721407 0.003728853 4 6 0.005594386 0.008723424 0.007863994 5 1 0.005214112 -0.006486767 -0.001071807 6 1 0.000049850 -0.006080170 -0.003439665 7 1 0.001376188 0.000714187 0.000810794 8 1 -0.002741550 -0.002718017 0.002662371 9 6 -0.000985783 -0.000026194 -0.000425110 10 1 -0.000121830 0.000188186 -0.000016404 11 1 0.000102481 0.000128728 -0.000002721 12 6 -0.000102583 0.001793063 0.002602769 13 1 0.000051266 0.000280296 0.000046951 14 1 0.000126454 0.000236390 0.000126591 15 8 -0.000796155 0.000065170 -0.000144734 16 6 0.003328832 0.005221851 -0.002582224 17 6 -0.005991882 -0.002307488 0.003399956 18 1 -0.001296189 0.001589581 0.000973209 19 1 0.003094401 0.001159865 -0.002928967 20 6 0.003090905 -0.003146967 0.000170671 21 8 -0.000212843 -0.001070954 0.000029420 22 6 -0.002331749 -0.000735690 0.001673996 23 8 0.001111783 0.000866329 -0.000703828 ------------------------------------------------------------------- Cartesian Forces: Max 0.012257978 RMS 0.003402104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010176744 RMS 0.001698382 Search for a saddle point. Step number 16 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05961 -0.00371 0.00324 0.00556 0.00699 Eigenvalues --- 0.00914 0.01164 0.01283 0.01933 0.02089 Eigenvalues --- 0.02187 0.02714 0.03015 0.03072 0.03471 Eigenvalues --- 0.03618 0.03689 0.03723 0.03826 0.03913 Eigenvalues --- 0.04071 0.04305 0.04348 0.04753 0.05294 Eigenvalues --- 0.05566 0.06087 0.06727 0.07186 0.07365 Eigenvalues --- 0.07456 0.07883 0.09233 0.10154 0.12467 Eigenvalues --- 0.14292 0.16140 0.16543 0.18363 0.20256 Eigenvalues --- 0.26430 0.27014 0.29350 0.30646 0.30813 Eigenvalues --- 0.31760 0.32190 0.32224 0.32322 0.32495 Eigenvalues --- 0.32820 0.33049 0.34105 0.36552 0.36930 Eigenvalues --- 0.38428 0.40550 0.41393 0.42548 0.52369 Eigenvalues --- 0.56324 1.11596 1.12505 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D32 D71 1 -0.67763 -0.41339 0.15702 -0.13507 0.13259 D79 R2 D80 D31 R19 1 -0.13227 -0.12565 -0.12285 -0.11413 0.11156 RFO step: Lambda0=1.114840951D-05 Lambda=-1.20103433D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.493 Iteration 1 RMS(Cart)= 0.05011856 RMS(Int)= 0.00173986 Iteration 2 RMS(Cart)= 0.00172834 RMS(Int)= 0.00092174 Iteration 3 RMS(Cart)= 0.00000258 RMS(Int)= 0.00092173 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63041 -0.00340 0.00000 0.00337 0.00393 2.63434 R2 2.63253 0.00255 0.00000 -0.00595 -0.00550 2.62703 R3 2.07751 0.00173 0.00000 0.00328 0.00328 2.08079 R4 2.07897 0.00092 0.00000 0.00333 0.00333 2.08230 R5 2.80515 0.00494 0.00000 0.01458 0.01471 2.81985 R6 4.17328 0.00018 0.00000 -0.13529 -0.13581 4.03747 R7 2.64331 0.00304 0.00000 -0.00146 -0.00160 2.64171 R8 2.08336 0.00032 0.00000 -0.00230 -0.00230 2.08105 R9 2.82571 -0.00254 0.00000 -0.01603 -0.01622 2.80949 R10 3.98316 -0.00045 0.00000 0.09651 0.09671 4.07987 R11 2.07815 -0.00036 0.00000 0.00052 0.00052 2.07866 R12 2.11952 0.00002 0.00000 0.00049 0.00049 2.12001 R13 2.12782 -0.00004 0.00000 0.00074 0.00074 2.12856 R14 2.88137 -0.00015 0.00000 -0.00468 -0.00463 2.87674 R15 2.12171 0.00004 0.00000 -0.00006 -0.00006 2.12165 R16 2.12878 -0.00003 0.00000 -0.00110 -0.00110 2.12767 R17 2.66121 0.00170 0.00000 -0.00277 -0.00310 2.65811 R18 2.65767 0.00213 0.00000 0.00428 0.00416 2.66183 R19 2.65964 0.00316 0.00000 0.01882 0.01875 2.67839 R20 2.06719 0.00084 0.00000 -0.00421 -0.00421 2.06298 R21 2.81865 -0.00014 0.00000 -0.00643 -0.00619 2.81246 R22 2.06164 0.00038 0.00000 0.00203 0.00203 2.06367 R23 2.81227 -0.00086 0.00000 0.00339 0.00330 2.81557 R24 2.30632 0.00092 0.00000 0.00034 0.00034 2.30666 R25 2.30614 0.00055 0.00000 0.00058 0.00058 2.30672 A1 2.08657 -0.00409 0.00000 -0.03159 -0.03108 2.05550 A2 2.16572 -0.00618 0.00000 -0.07610 -0.07626 2.08946 A3 2.02667 0.01018 0.00000 0.10369 0.10235 2.12902 A4 2.10891 -0.00112 0.00000 -0.01236 -0.01332 2.09559 A5 2.09978 0.00068 0.00000 0.00591 0.00483 2.10462 A6 1.64956 0.00137 0.00000 0.04721 0.04753 1.69709 A7 2.04199 -0.00004 0.00000 -0.01046 -0.01078 2.03121 A8 1.64989 0.00120 0.00000 0.01113 0.01161 1.66150 A9 1.65073 -0.00079 0.00000 0.00287 0.00251 1.65324 A10 2.07844 0.00113 0.00000 0.01240 0.01194 2.09038 A11 2.07284 -0.00077 0.00000 0.00878 0.00865 2.08149 A12 1.74519 -0.00168 0.00000 -0.03320 -0.03370 1.71150 A13 2.04025 -0.00022 0.00000 0.00010 -0.00036 2.03989 A14 1.72271 -0.00086 0.00000 -0.01002 -0.00995 1.71276 A15 1.64438 0.00225 0.00000 -0.00380 -0.00364 1.64074 A16 2.04294 0.00363 0.00000 0.02429 0.02412 2.06706 A17 2.17436 -0.00852 0.00000 -0.09991 -0.09968 2.07468 A18 2.06029 0.00480 0.00000 0.07090 0.06991 2.13020 A19 1.92786 0.00004 0.00000 0.00211 0.00223 1.93010 A20 1.87296 0.00069 0.00000 0.00144 0.00140 1.87436 A21 1.97925 -0.00141 0.00000 -0.00713 -0.00723 1.97202 A22 1.86035 -0.00029 0.00000 -0.00248 -0.00250 1.85784 A23 1.91728 0.00085 0.00000 0.00219 0.00187 1.91915 A24 1.90166 0.00017 0.00000 0.00414 0.00453 1.90618 A25 1.98146 0.00162 0.00000 0.00246 0.00274 1.98420 A26 1.92119 -0.00013 0.00000 -0.00424 -0.00441 1.91678 A27 1.87530 -0.00051 0.00000 0.00462 0.00460 1.87991 A28 1.92150 -0.00088 0.00000 -0.00280 -0.00273 1.91878 A29 1.90269 -0.00041 0.00000 -0.00043 -0.00069 1.90199 A30 1.85687 0.00024 0.00000 0.00052 0.00057 1.85744 A31 1.88251 0.00120 0.00000 0.00264 0.00242 1.88493 A32 1.91716 -0.00072 0.00000 -0.02013 -0.02087 1.89629 A33 1.61123 -0.00072 0.00000 -0.02922 -0.02873 1.58250 A34 1.70454 0.00092 0.00000 -0.01243 -0.01220 1.69234 A35 2.16676 0.00103 0.00000 0.02999 0.02954 2.19630 A36 1.87152 -0.00116 0.00000 -0.00664 -0.00721 1.86431 A37 2.09614 0.00054 0.00000 0.01272 0.01175 2.10789 A38 1.83099 0.00052 0.00000 0.02096 0.01980 1.85079 A39 1.44229 0.00216 0.00000 0.10663 0.10872 1.55101 A40 1.84647 -0.00208 0.00000 -0.08234 -0.08215 1.76432 A41 2.22211 -0.00118 0.00000 -0.03250 -0.03623 2.18589 A42 1.86039 0.00196 0.00000 0.00225 0.00252 1.86291 A43 2.12142 -0.00133 0.00000 0.00428 0.00561 2.12703 A44 1.90886 -0.00173 0.00000 -0.00245 -0.00259 1.90627 A45 2.02298 0.00130 0.00000 0.00408 0.00410 2.02708 A46 2.35097 0.00043 0.00000 -0.00126 -0.00123 2.34974 A47 1.90032 -0.00024 0.00000 0.00503 0.00533 1.90565 A48 2.03156 0.00023 0.00000 -0.00578 -0.00604 2.02552 A49 2.35090 0.00002 0.00000 0.00136 0.00109 2.35199 D1 -2.87024 -0.00195 0.00000 -0.05089 -0.05131 -2.92155 D2 0.55059 0.00013 0.00000 0.02186 0.02176 0.57235 D3 -1.15957 0.00012 0.00000 -0.01085 -0.01119 -1.17077 D4 0.16874 -0.00245 0.00000 -0.09333 -0.09115 0.07758 D5 -2.69362 -0.00038 0.00000 -0.02058 -0.01808 -2.71170 D6 1.87940 -0.00039 0.00000 -0.05328 -0.05103 1.82836 D7 0.01651 -0.00033 0.00000 -0.01864 -0.01891 -0.00240 D8 3.04202 -0.00092 0.00000 -0.06208 -0.06002 2.98201 D9 -3.03045 0.00101 0.00000 0.03019 0.03235 -2.99810 D10 -0.00494 0.00042 0.00000 -0.01326 -0.00876 -0.01370 D11 -0.46669 -0.00133 0.00000 -0.03179 -0.03184 -0.49853 D12 -2.62957 -0.00126 0.00000 -0.02664 -0.02687 -2.65644 D13 1.63855 -0.00119 0.00000 -0.02761 -0.02778 1.61077 D14 2.94374 0.00084 0.00000 0.03868 0.03917 2.98291 D15 0.78086 0.00091 0.00000 0.04383 0.04414 0.82499 D16 -1.23420 0.00098 0.00000 0.04286 0.04322 -1.19098 D17 1.24281 -0.00009 0.00000 0.02612 0.02638 1.26919 D18 -0.92007 -0.00002 0.00000 0.03127 0.03135 -0.88872 D19 -2.93513 0.00005 0.00000 0.03030 0.03044 -2.90469 D20 1.12958 0.00135 0.00000 -0.03835 -0.03964 1.08994 D21 -2.94159 0.00066 0.00000 -0.04608 -0.04378 -2.98538 D22 -0.83362 -0.00021 0.00000 -0.01622 -0.01733 -0.85094 D23 -3.03364 0.00057 0.00000 -0.04264 -0.04350 -3.07713 D24 -0.82163 -0.00011 0.00000 -0.05037 -0.04764 -0.86927 D25 1.28635 -0.00099 0.00000 -0.02051 -0.02118 1.26517 D26 -0.98125 0.00058 0.00000 -0.05138 -0.05249 -1.03375 D27 1.23075 -0.00011 0.00000 -0.05911 -0.05663 1.17412 D28 -2.94446 -0.00098 0.00000 -0.02925 -0.03018 -2.97463 D29 2.96623 -0.00082 0.00000 -0.03374 -0.03427 2.93196 D30 -0.06711 0.00064 0.00000 0.01834 0.01993 -0.04718 D31 -0.63564 -0.00056 0.00000 0.01647 0.01687 -0.61876 D32 2.61421 0.00091 0.00000 0.06856 0.07107 2.68528 D33 1.11805 0.00087 0.00000 -0.00514 -0.00507 1.11298 D34 -1.91529 0.00234 0.00000 0.04694 0.04913 -1.86616 D35 2.82860 -0.00066 0.00000 -0.02856 -0.02881 2.79979 D36 -1.43321 -0.00059 0.00000 -0.02958 -0.02982 -1.46303 D37 0.66776 -0.00077 0.00000 -0.02780 -0.02765 0.64011 D38 -0.76333 -0.00004 0.00000 0.02372 0.02401 -0.73932 D39 1.25804 0.00003 0.00000 0.02269 0.02300 1.28105 D40 -2.92418 -0.00015 0.00000 0.02448 0.02517 -2.89900 D41 1.01653 0.00014 0.00000 0.01032 0.01071 1.02724 D42 3.03790 0.00021 0.00000 0.00930 0.00970 3.04761 D43 -1.14432 0.00003 0.00000 0.01108 0.01187 -1.13244 D44 -0.85558 0.00028 0.00000 -0.05182 -0.05138 -0.90696 D45 -3.08475 -0.00027 0.00000 -0.06432 -0.06423 3.13421 D46 1.09027 -0.00080 0.00000 -0.07039 -0.07009 1.02018 D47 -2.98065 -0.00017 0.00000 -0.05229 -0.05195 -3.03260 D48 1.07337 -0.00072 0.00000 -0.06478 -0.06480 1.00857 D49 -1.03481 -0.00126 0.00000 -0.07086 -0.07065 -1.10546 D50 1.24222 -0.00028 0.00000 -0.04993 -0.04924 1.19298 D51 -0.98695 -0.00083 0.00000 -0.06243 -0.06209 -1.04903 D52 -3.09512 -0.00136 0.00000 -0.06850 -0.06794 3.12012 D53 -0.11753 -0.00042 0.00000 0.02564 0.02559 -0.09194 D54 2.04519 -0.00008 0.00000 0.01971 0.01970 2.06489 D55 -2.20726 -0.00053 0.00000 0.01850 0.01845 -2.18881 D56 -2.28414 -0.00009 0.00000 0.02639 0.02650 -2.25764 D57 -0.12142 0.00025 0.00000 0.02046 0.02061 -0.10081 D58 1.90932 -0.00020 0.00000 0.01926 0.01936 1.92868 D59 1.96709 -0.00033 0.00000 0.02577 0.02584 1.99294 D60 -2.15337 0.00001 0.00000 0.01983 0.01996 -2.13342 D61 -0.12263 -0.00043 0.00000 0.01863 0.01871 -0.10393 D62 -0.02720 0.00042 0.00000 0.02594 0.02600 -0.00121 D63 3.13939 0.00019 0.00000 0.01367 0.01394 -3.12985 D64 -0.00023 -0.00002 0.00000 -0.01994 -0.02006 -0.02029 D65 -3.11577 -0.00046 0.00000 -0.03950 -0.03936 3.12806 D66 -0.16277 0.00211 0.00000 0.06620 0.06672 -0.09605 D67 -1.76976 -0.00073 0.00000 -0.07813 -0.07599 -1.84575 D68 1.79053 0.00081 0.00000 -0.01613 -0.01588 1.77466 D69 1.70927 0.00115 0.00000 0.02803 0.02745 1.73673 D70 0.10228 -0.00169 0.00000 -0.11630 -0.11526 -0.01297 D71 -2.62061 -0.00015 0.00000 -0.05430 -0.05514 -2.67576 D72 -1.99696 0.00190 0.00000 0.09187 0.09218 -1.90477 D73 2.67924 -0.00095 0.00000 -0.05246 -0.05053 2.62871 D74 -0.04366 0.00059 0.00000 0.00954 0.00959 -0.03407 D75 -1.95392 0.00031 0.00000 0.03460 0.03512 -1.91880 D76 1.15484 0.00087 0.00000 0.05911 0.05941 1.21425 D77 0.02879 -0.00044 0.00000 0.00596 0.00595 0.03474 D78 3.13755 0.00012 0.00000 0.03047 0.03023 -3.11540 D79 2.63300 0.00049 0.00000 0.07374 0.07402 2.70702 D80 -0.54142 0.00105 0.00000 0.09825 0.09831 -0.44311 D81 1.98781 -0.00015 0.00000 -0.03307 -0.03324 1.95457 D82 -1.18542 0.00014 0.00000 -0.01744 -0.01794 -1.20336 D83 0.04524 -0.00066 0.00000 -0.02217 -0.02224 0.02300 D84 -3.12799 -0.00037 0.00000 -0.00654 -0.00693 -3.13492 D85 -2.70719 0.00079 0.00000 0.04620 0.04763 -2.65956 D86 0.40277 0.00108 0.00000 0.06183 0.06293 0.46570 Item Value Threshold Converged? Maximum Force 0.010177 0.000450 NO RMS Force 0.001698 0.000300 NO Maximum Displacement 0.204370 0.001800 NO RMS Displacement 0.050320 0.001200 NO Predicted change in Energy=-6.043339D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.610326 2.389720 0.029346 2 6 0 1.831617 2.060261 0.615209 3 6 0 1.094240 4.663150 0.607936 4 6 0 0.233922 3.727952 0.025289 5 1 0 0.047053 1.623734 -0.526014 6 1 0 -0.646055 4.030379 -0.561344 7 1 0 0.922499 5.738910 0.446732 8 1 0 2.265745 1.059288 0.461002 9 6 0 1.873923 4.280398 1.814552 10 1 0 2.750442 4.966979 1.951997 11 1 0 1.206389 4.432464 2.708990 12 6 0 2.346971 2.833809 1.782557 13 1 0 3.469007 2.797496 1.797972 14 1 0 1.998754 2.313951 2.718603 15 8 0 1.893966 3.595249 -2.772032 16 6 0 2.765459 4.415813 -0.736319 17 6 0 3.086682 3.037389 -0.811265 18 1 0 3.331154 5.175345 -0.193297 19 1 0 3.951918 2.565507 -0.340880 20 6 0 2.513763 2.532251 -2.090529 21 8 0 2.485103 1.446610 -2.647755 22 6 0 2.040527 4.757809 -1.990317 23 8 0 1.564009 5.780595 -2.455992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394034 0.000000 3 C 2.395291 2.705329 0.000000 4 C 1.390166 2.383659 1.397934 0.000000 5 H 1.101107 2.162780 3.408884 2.183252 0.000000 6 H 2.149226 3.377056 2.190033 1.099982 2.504713 7 H 3.389504 3.793064 1.101246 2.166958 4.318254 8 H 2.167207 1.101904 3.792338 3.382295 2.493069 9 C 2.891072 2.523731 1.486717 2.489229 3.984164 10 H 3.862505 3.328701 2.154488 3.402979 4.962473 11 H 3.421780 3.225240 2.116653 2.940116 4.438274 12 C 2.507368 1.492202 2.509094 2.890062 3.476119 13 H 3.386203 2.150229 3.245977 3.804462 4.299814 14 H 3.027470 2.125221 3.285087 3.516814 3.848777 15 O 3.308890 3.719338 3.633753 3.255512 3.513197 16 C 3.055469 2.871813 2.158974 2.731643 3.902520 17 C 2.694149 2.136538 2.937185 3.052039 3.364392 18 H 3.900279 3.550498 2.430659 3.425722 4.848707 19 H 3.366631 2.380137 3.669698 3.912653 4.021092 20 C 2.852588 2.830037 3.719877 3.332275 3.059047 21 O 3.401635 3.383865 4.783320 4.173428 3.236857 22 C 3.425254 3.756218 2.766829 2.896048 3.992562 23 O 4.310969 4.831643 3.294999 3.484139 4.827573 6 7 8 9 10 6 H 0.000000 7 H 2.528964 0.000000 8 H 4.283825 4.868611 0.000000 9 C 3.472417 2.214361 3.515845 0.000000 10 H 4.327852 2.490598 4.210469 1.121861 0.000000 11 H 3.779988 2.627776 4.189749 1.126386 1.800790 12 C 3.985456 3.500451 2.214053 1.522306 2.177593 13 H 4.901032 4.118552 2.501338 2.177973 2.290571 14 H 4.549638 4.248537 2.596580 2.167903 2.862041 15 O 3.395318 3.987414 4.125752 4.637519 4.993160 16 C 3.437674 2.558651 3.598548 2.705571 2.744276 17 C 3.870635 3.682996 2.491081 3.148138 3.387033 18 H 4.155069 2.555164 4.301759 2.637406 2.232248 19 H 4.830716 4.457376 2.398935 3.450333 3.530991 20 C 3.816706 4.387764 2.956593 4.326091 4.725032 21 O 4.564332 5.517375 3.140463 5.321285 5.798373 22 C 3.128713 2.855128 4.442831 3.838321 4.011181 23 O 3.396664 2.973059 5.593928 4.536979 4.636805 11 12 13 14 15 11 H 0.000000 12 C 2.171382 0.000000 13 H 2.936411 1.122729 0.000000 14 H 2.261865 1.125917 1.800838 0.000000 15 O 5.587064 4.639966 4.899194 5.639129 0.000000 16 C 3.781683 3.003765 3.088132 4.116084 2.361557 17 C 4.227757 2.704909 2.647988 3.763897 2.361860 18 H 3.672842 3.217982 3.104565 4.294418 3.348445 19 H 4.508343 2.675225 2.204929 3.638484 3.347542 20 C 5.324980 3.888387 4.012890 4.841553 1.406613 21 O 6.264595 4.644467 4.749468 5.457712 2.231936 22 C 4.783840 4.246206 4.498280 5.305480 1.408582 23 O 5.349989 5.221290 5.533905 6.243641 2.232597 16 17 18 19 20 16 C 0.000000 17 C 1.417340 0.000000 18 H 1.091683 2.238863 0.000000 19 H 2.233313 1.092048 2.686705 0.000000 20 C 2.333461 1.489938 3.354633 2.265097 0.000000 21 O 3.542366 2.503032 4.543526 2.953836 1.220631 22 C 1.488287 2.333334 2.251518 3.343687 2.277521 23 O 2.502676 3.542434 2.934095 4.529084 3.404018 21 22 23 21 O 0.000000 22 C 3.404983 0.000000 23 O 4.434931 1.220661 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 0.837308 -0.807650 1.396032 2 6 0 1.301306 -1.377879 0.211601 3 6 0 1.264952 1.321600 0.385668 4 6 0 0.818009 0.579663 1.482933 5 1 0 0.378378 -1.446723 2.166360 6 1 0 0.317572 1.051114 2.341570 7 1 0 1.078447 2.406230 0.346478 8 1 0 1.143102 -2.450745 0.016353 9 6 0 2.395380 0.804112 -0.429601 10 1 0 2.408736 1.291655 -1.439895 11 1 0 3.349450 1.110340 0.084909 12 6 0 2.372971 -0.710214 -0.583651 13 1 0 2.268814 -0.983263 -1.667679 14 1 0 3.361984 -1.127466 -0.243880 15 8 0 -2.134007 0.047625 0.217669 16 6 0 -0.240165 0.701407 -1.032484 17 6 0 -0.291713 -0.714906 -1.048380 18 1 0 0.206517 1.333438 -1.802409 19 1 0 0.101919 -1.350907 -1.844073 20 6 0 -1.479538 -1.110122 -0.240426 21 8 0 -1.984624 -2.174892 0.077524 22 6 0 -1.421861 1.166612 -0.256483 23 8 0 -1.875720 2.258591 0.046183 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2558150 0.8700485 0.6597702 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6122456456 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.506820011901E-01 A.U. after 15 cycles Convg = 0.4328D-08 -V/T = 0.9989 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 -0.000713462 -0.003471669 0.002993609 2 6 0.010104364 0.000717327 -0.002485932 3 6 0.001958679 -0.000351282 -0.005403871 4 6 -0.003313052 0.000466339 -0.001824708 5 1 -0.000931635 0.001909051 -0.000874400 6 1 0.000226622 0.003301357 0.000018501 7 1 -0.000148476 0.000725902 0.000231832 8 1 -0.001716585 -0.001933493 0.002358158 9 6 0.000308099 -0.000886026 0.002227616 10 1 0.000037652 0.000243657 -0.000230095 11 1 0.000195921 -0.000103794 0.000306729 12 6 -0.001048257 -0.002276720 0.001547403 13 1 -0.000015564 -0.000047459 0.000295792 14 1 -0.000072168 -0.000103409 -0.000111139 15 8 -0.000198031 0.000132301 -0.000233585 16 6 -0.002986174 -0.002581984 -0.002239521 17 6 -0.006663387 0.004944942 0.004587294 18 1 0.000252292 0.000238805 0.000156871 19 1 0.001277833 -0.000865207 -0.002088343 20 6 0.003733657 -0.000723787 0.000030106 21 8 -0.000123615 -0.000784623 0.000046186 22 6 -0.000274914 0.000600766 0.001039836 23 8 0.000110201 0.000849003 -0.000348338 ------------------------------------------------------------------- Cartesian Forces: Max 0.010104364 RMS 0.002274421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004187648 RMS 0.000950338 Search for a saddle point. Step number 17 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 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05929 0.00175 0.00359 0.00571 0.00718 Eigenvalues --- 0.00908 0.01163 0.01577 0.01936 0.02099 Eigenvalues --- 0.02186 0.02723 0.02984 0.03113 0.03465 Eigenvalues --- 0.03617 0.03698 0.03737 0.03835 0.03896 Eigenvalues --- 0.03984 0.04279 0.04345 0.04800 0.05272 Eigenvalues --- 0.05625 0.06117 0.06729 0.07186 0.07367 Eigenvalues --- 0.07436 0.09212 0.09490 0.10423 0.12477 Eigenvalues --- 0.14397 0.16115 0.16532 0.18484 0.20213 Eigenvalues --- 0.26394 0.26997 0.29427 0.30751 0.31071 Eigenvalues --- 0.31759 0.32190 0.32224 0.32322 0.32483 Eigenvalues --- 0.32820 0.33066 0.34112 0.36581 0.36986 Eigenvalues --- 0.38458 0.40595 0.41466 0.42563 0.52398 Eigenvalues --- 0.56326 1.11598 1.12504 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D32 R2 1 -0.66115 -0.43431 0.16418 -0.12728 -0.12702 D71 D79 R19 D31 D73 1 0.12641 -0.11971 0.11362 -0.11311 -0.11293 RFO step: Lambda0=1.718386612D-04 Lambda=-2.69884951D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05917293 RMS(Int)= 0.00200343 Iteration 2 RMS(Cart)= 0.00221628 RMS(Int)= 0.00084077 Iteration 3 RMS(Cart)= 0.00000333 RMS(Int)= 0.00084077 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63434 0.00419 0.00000 0.01973 0.02012 2.65446 R2 2.62703 0.00308 0.00000 0.01659 0.01716 2.64419 R3 2.08079 -0.00041 0.00000 -0.00339 -0.00339 2.07740 R4 2.08230 0.00075 0.00000 0.00224 0.00224 2.08454 R5 2.81985 -0.00052 0.00000 -0.00237 -0.00283 2.81702 R6 4.03747 -0.00031 0.00000 -0.06721 -0.06615 3.97132 R7 2.64171 -0.00096 0.00000 -0.00726 -0.00706 2.63465 R8 2.08105 0.00070 0.00000 0.00035 0.00035 2.08140 R9 2.80949 0.00338 0.00000 0.00417 0.00365 2.81314 R10 4.07987 -0.00272 0.00000 0.11466 0.11403 4.19390 R11 2.07866 0.00072 0.00000 0.00181 0.00181 2.08047 R12 2.12001 0.00015 0.00000 0.00134 0.00134 2.12135 R13 2.12856 0.00011 0.00000 0.00128 0.00128 2.12984 R14 2.87674 0.00100 0.00000 0.00466 0.00339 2.88014 R15 2.12165 -0.00001 0.00000 0.00007 0.00007 2.12172 R16 2.12767 -0.00002 0.00000 -0.00010 -0.00010 2.12758 R17 2.65811 0.00105 0.00000 0.01682 0.01673 2.67484 R18 2.66183 0.00065 0.00000 0.02766 0.02725 2.68908 R19 2.67839 -0.00172 0.00000 -0.05658 -0.05558 2.62280 R20 2.06298 0.00037 0.00000 0.00055 0.00055 2.06353 R21 2.81246 -0.00050 0.00000 -0.01192 -0.01206 2.80040 R22 2.06367 0.00049 0.00000 0.01133 0.01133 2.07501 R23 2.81557 -0.00088 0.00000 -0.00250 -0.00217 2.81340 R24 2.30666 0.00068 0.00000 0.00020 0.00020 2.30686 R25 2.30672 0.00080 0.00000 0.00041 0.00041 2.30713 A1 2.05550 0.00033 0.00000 0.01469 0.01370 2.06919 A2 2.08946 0.00203 0.00000 0.00058 -0.00103 2.08843 A3 2.12902 -0.00244 0.00000 -0.02621 -0.02697 2.10205 A4 2.09559 0.00036 0.00000 -0.00715 -0.00793 2.08765 A5 2.10462 -0.00034 0.00000 -0.00842 -0.00813 2.09649 A6 1.69709 -0.00153 0.00000 0.00311 0.00199 1.69908 A7 2.03121 -0.00044 0.00000 -0.00458 -0.00600 2.02522 A8 1.66150 0.00191 0.00000 0.05562 0.05589 1.71739 A9 1.65324 0.00092 0.00000 0.00117 0.00191 1.65514 A10 2.09038 -0.00047 0.00000 0.01106 0.01040 2.10078 A11 2.08149 0.00008 0.00000 0.02146 0.02108 2.10258 A12 1.71150 0.00022 0.00000 -0.04215 -0.04239 1.66910 A13 2.03989 0.00018 0.00000 -0.00949 -0.01042 2.02948 A14 1.71276 -0.00005 0.00000 -0.00963 -0.00867 1.70408 A15 1.64074 0.00040 0.00000 -0.00527 -0.00526 1.63548 A16 2.06706 -0.00107 0.00000 -0.01414 -0.01452 2.05254 A17 2.07468 0.00384 0.00000 0.08238 0.08096 2.15564 A18 2.13020 -0.00279 0.00000 -0.07588 -0.07552 2.05468 A19 1.93010 -0.00026 0.00000 -0.00758 -0.00771 1.92239 A20 1.87436 -0.00016 0.00000 -0.00289 -0.00260 1.87175 A21 1.97202 0.00074 0.00000 0.01649 0.01613 1.98816 A22 1.85784 0.00010 0.00000 -0.00304 -0.00313 1.85472 A23 1.91915 -0.00048 0.00000 0.00008 0.00043 1.91958 A24 1.90618 0.00002 0.00000 -0.00429 -0.00441 1.90177 A25 1.98420 -0.00044 0.00000 -0.00698 -0.00729 1.97691 A26 1.91678 0.00006 0.00000 0.00712 0.00741 1.92419 A27 1.87991 0.00021 0.00000 0.00019 0.00010 1.88000 A28 1.91878 -0.00018 0.00000 -0.00371 -0.00384 1.91494 A29 1.90199 0.00050 0.00000 0.00654 0.00687 1.90887 A30 1.85744 -0.00012 0.00000 -0.00283 -0.00287 1.85457 A31 1.88493 -0.00005 0.00000 0.00759 0.00731 1.89224 A32 1.89629 0.00047 0.00000 -0.03332 -0.03503 1.86126 A33 1.58250 -0.00004 0.00000 -0.07127 -0.07063 1.51187 A34 1.69234 -0.00034 0.00000 0.07711 0.07782 1.77017 A35 2.19630 -0.00088 0.00000 0.01592 0.01341 2.20971 A36 1.86431 0.00103 0.00000 0.01219 0.01277 1.87709 A37 2.10789 -0.00022 0.00000 -0.00854 -0.00755 2.10034 A38 1.85079 0.00093 0.00000 0.05468 0.05421 1.90500 A39 1.55101 -0.00042 0.00000 0.01420 0.01433 1.56534 A40 1.76432 0.00066 0.00000 0.00485 0.00333 1.76765 A41 2.18589 0.00050 0.00000 -0.00308 -0.00467 2.18122 A42 1.86291 0.00025 0.00000 0.02881 0.02743 1.89034 A43 2.12703 -0.00133 0.00000 -0.06478 -0.06503 2.06200 A44 1.90627 -0.00033 0.00000 -0.02950 -0.02903 1.87724 A45 2.02708 0.00050 0.00000 0.01945 0.01922 2.04630 A46 2.34974 -0.00016 0.00000 0.01010 0.00985 2.35959 A47 1.90565 -0.00088 0.00000 -0.01813 -0.01858 1.88706 A48 2.02552 0.00066 0.00000 0.00664 0.00654 2.03206 A49 2.35199 0.00023 0.00000 0.01175 0.01166 2.36365 D1 -2.92155 -0.00041 0.00000 -0.04763 -0.04691 -2.96846 D2 0.57235 0.00104 0.00000 0.01953 0.01987 0.59222 D3 -1.17077 0.00099 0.00000 0.01817 0.01828 -1.15249 D4 0.07758 -0.00125 0.00000 -0.13394 -0.13460 -0.05702 D5 -2.71170 0.00020 0.00000 -0.06677 -0.06782 -2.77952 D6 1.82836 0.00014 0.00000 -0.06814 -0.06941 1.75895 D7 -0.00240 -0.00015 0.00000 -0.03169 -0.03183 -0.03423 D8 2.98201 -0.00057 0.00000 -0.09181 -0.09519 2.88682 D9 -2.99810 0.00032 0.00000 0.05427 0.05428 -2.94382 D10 -0.01370 -0.00010 0.00000 -0.00585 -0.00907 -0.02277 D11 -0.49853 -0.00057 0.00000 -0.02655 -0.02645 -0.52498 D12 -2.65644 -0.00007 0.00000 -0.02209 -0.02178 -2.67823 D13 1.61077 -0.00008 0.00000 -0.02259 -0.02233 1.58844 D14 2.98291 0.00067 0.00000 0.03870 0.03839 3.02130 D15 0.82499 0.00117 0.00000 0.04316 0.04306 0.86805 D16 -1.19098 0.00117 0.00000 0.04266 0.04250 -1.14847 D17 1.26919 -0.00188 0.00000 -0.02387 -0.02459 1.24460 D18 -0.88872 -0.00138 0.00000 -0.01941 -0.01992 -0.90864 D19 -2.90469 -0.00138 0.00000 -0.01990 -0.02047 -2.92517 D20 1.08994 -0.00050 0.00000 -0.06768 -0.06836 1.02158 D21 -2.98538 0.00007 0.00000 -0.05578 -0.05579 -3.04117 D22 -0.85094 -0.00132 0.00000 -0.11852 -0.11890 -0.96984 D23 -3.07713 -0.00002 0.00000 -0.06311 -0.06367 -3.14080 D24 -0.86927 0.00054 0.00000 -0.05121 -0.05110 -0.92037 D25 1.26517 -0.00085 0.00000 -0.11394 -0.11421 1.15096 D26 -1.03375 -0.00006 0.00000 -0.05984 -0.06078 -1.09453 D27 1.17412 0.00050 0.00000 -0.04794 -0.04821 1.12591 D28 -2.97463 -0.00089 0.00000 -0.11068 -0.11131 -3.08594 D29 2.93196 0.00040 0.00000 -0.00567 -0.00616 2.92579 D30 -0.04718 0.00020 0.00000 0.04126 0.03892 -0.00826 D31 -0.61876 -0.00015 0.00000 0.05497 0.05501 -0.56376 D32 2.68528 -0.00035 0.00000 0.10191 0.10009 2.78538 D33 1.11298 0.00046 0.00000 0.02894 0.02783 1.14081 D34 -1.86616 0.00026 0.00000 0.07587 0.07292 -1.79324 D35 2.79979 0.00068 0.00000 -0.05027 -0.05068 2.74911 D36 -1.46303 0.00058 0.00000 -0.05954 -0.05987 -1.52290 D37 0.64011 0.00095 0.00000 -0.05673 -0.05721 0.58289 D38 -0.73932 0.00000 0.00000 0.01314 0.01253 -0.72679 D39 1.28105 -0.00010 0.00000 0.00386 0.00333 1.28438 D40 -2.89900 0.00027 0.00000 0.00667 0.00599 -2.89301 D41 1.02724 0.00018 0.00000 -0.00222 -0.00173 1.02551 D42 3.04761 0.00008 0.00000 -0.01150 -0.01093 3.03668 D43 -1.13244 0.00045 0.00000 -0.00868 -0.00827 -1.14071 D44 -0.90696 -0.00141 0.00000 -0.08754 -0.08598 -0.99294 D45 3.13421 -0.00056 0.00000 -0.06413 -0.06558 3.06863 D46 1.02018 -0.00030 0.00000 -0.05156 -0.05094 0.96924 D47 -3.03260 -0.00095 0.00000 -0.08582 -0.08472 -3.11732 D48 1.00857 -0.00011 0.00000 -0.06241 -0.06432 0.94425 D49 -1.10546 0.00015 0.00000 -0.04984 -0.04968 -1.15514 D50 1.19298 -0.00121 0.00000 -0.07357 -0.07180 1.12118 D51 -1.04903 -0.00036 0.00000 -0.05016 -0.05140 -1.10043 D52 3.12012 -0.00010 0.00000 -0.03760 -0.03676 3.08336 D53 -0.09194 0.00032 0.00000 0.05112 0.05085 -0.04109 D54 2.06489 -0.00006 0.00000 0.05254 0.05235 2.11724 D55 -2.18881 -0.00002 0.00000 0.05081 0.05066 -2.13815 D56 -2.25764 0.00047 0.00000 0.04900 0.04882 -2.20883 D57 -0.10081 0.00010 0.00000 0.05042 0.05031 -0.05050 D58 1.92868 0.00014 0.00000 0.04868 0.04863 1.97730 D59 1.99294 0.00061 0.00000 0.05510 0.05488 2.04782 D60 -2.13342 0.00023 0.00000 0.05652 0.05638 -2.07704 D61 -0.10393 0.00027 0.00000 0.05478 0.05469 -0.04924 D62 -0.00121 0.00055 0.00000 0.03813 0.03765 0.03645 D63 -3.12985 0.00038 0.00000 0.03495 0.03426 -3.09559 D64 -0.02029 -0.00015 0.00000 -0.01702 -0.01739 -0.03767 D65 3.12806 -0.00068 0.00000 -0.05003 -0.05028 3.07777 D66 -0.09605 -0.00041 0.00000 0.07202 0.07162 -0.02443 D67 -1.84575 -0.00079 0.00000 0.01283 0.01243 -1.83332 D68 1.77466 0.00080 0.00000 0.11085 0.11117 1.88582 D69 1.73673 -0.00054 0.00000 -0.04333 -0.04436 1.69237 D70 -0.01297 -0.00093 0.00000 -0.10252 -0.10355 -0.11653 D71 -2.67576 0.00067 0.00000 -0.00450 -0.00481 -2.68057 D72 -1.90477 -0.00064 0.00000 -0.00685 -0.00705 -1.91182 D73 2.62871 -0.00103 0.00000 -0.06604 -0.06624 2.56247 D74 -0.03407 0.00057 0.00000 0.03198 0.03250 -0.00157 D75 -1.91880 -0.00092 0.00000 -0.00708 -0.00733 -1.92613 D76 1.21425 -0.00026 0.00000 0.03461 0.03458 1.24883 D77 0.03474 -0.00029 0.00000 -0.01090 -0.01068 0.02405 D78 -3.11540 0.00038 0.00000 0.03079 0.03122 -3.08418 D79 2.70702 -0.00063 0.00000 0.03138 0.03058 2.73760 D80 -0.44311 0.00003 0.00000 0.07307 0.07248 -0.37063 D81 1.95457 0.00064 0.00000 0.02643 0.02631 1.98088 D82 -1.20336 0.00086 0.00000 0.03042 0.03059 -1.17277 D83 0.02300 -0.00072 0.00000 -0.04456 -0.04450 -0.02149 D84 -3.13492 -0.00051 0.00000 -0.04056 -0.04022 3.10805 D85 -2.65956 0.00021 0.00000 0.02994 0.02860 -2.63096 D86 0.46570 0.00043 0.00000 0.03393 0.03288 0.49858 Item Value Threshold Converged? Maximum Force 0.004188 0.000450 NO RMS Force 0.000950 0.000300 NO Maximum Displacement 0.254747 0.001800 NO RMS Displacement 0.059500 0.001200 NO Predicted change in Energy=-1.717479D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.589471 2.413821 0.040601 2 6 0 1.831900 2.065313 0.595613 3 6 0 1.057623 4.668324 0.678921 4 6 0 0.199745 3.757495 0.063926 5 1 0 0.050716 1.688465 -0.585574 6 1 0 -0.628404 4.160694 -0.539122 7 1 0 0.904602 5.751478 0.550439 8 1 0 2.231002 1.048315 0.443169 9 6 0 1.892554 4.253709 1.839549 10 1 0 2.778927 4.935017 1.941169 11 1 0 1.271521 4.402967 2.768153 12 6 0 2.354977 2.802635 1.780915 13 1 0 3.476823 2.761492 1.800121 14 1 0 2.003852 2.261252 2.703516 15 8 0 1.925604 3.524655 -2.804691 16 6 0 2.712129 4.429005 -0.780770 17 6 0 3.040455 3.080518 -0.791901 18 1 0 3.225949 5.219776 -0.230244 19 1 0 3.933284 2.646210 -0.322926 20 6 0 2.565769 2.494184 -2.075403 21 8 0 2.619909 1.391512 -2.596348 22 6 0 2.023261 4.731721 -2.057436 23 8 0 1.575743 5.736502 -2.587234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404680 0.000000 3 C 2.389435 2.717004 0.000000 4 C 1.399246 2.410415 1.394197 0.000000 5 H 1.099315 2.170215 3.390039 2.173693 0.000000 6 H 2.207004 3.425105 2.141029 1.100939 2.564231 7 H 3.391046 3.801281 1.101429 2.170136 4.304384 8 H 2.172853 1.103089 3.812723 3.407269 2.494344 9 C 2.884341 2.517962 1.488647 2.502932 3.981716 10 H 3.842174 3.307958 2.151111 3.400409 4.936361 11 H 3.444043 3.240152 2.116850 2.979628 4.484013 12 C 2.509358 1.490703 2.525532 2.916305 3.485866 13 H 3.399057 2.154362 3.278052 3.840005 4.310584 14 H 3.019084 2.123963 3.284559 3.530012 3.867937 15 O 3.333900 3.701422 3.767881 3.355855 3.436754 16 C 3.039949 2.873373 2.219315 2.734320 3.825150 17 C 2.672988 2.101532 2.935314 3.043085 3.304379 18 H 3.859760 3.546272 2.415019 3.373827 4.762196 19 H 3.371534 2.365791 3.655416 3.914578 4.007567 20 C 2.896495 2.803001 3.819383 3.430852 3.032204 21 O 3.481565 3.356125 4.889338 4.304895 3.275996 22 C 3.439501 3.766300 2.902434 2.962178 3.913913 23 O 4.349536 4.865569 3.475230 3.583084 4.766441 6 7 8 9 10 6 H 0.000000 7 H 2.463299 0.000000 8 H 4.339125 4.887800 0.000000 9 C 3.467269 2.209336 3.512688 0.000000 10 H 4.285011 2.472616 4.201271 1.122570 0.000000 11 H 3.821842 2.621329 4.192833 1.127061 1.799792 12 C 4.015900 3.509036 2.209655 1.524103 2.180016 13 H 4.927750 4.137396 2.515624 2.176735 2.287175 14 H 4.588175 4.245677 2.575264 2.174560 2.886336 15 O 3.472796 4.154285 4.095622 4.701231 5.023989 16 C 3.359992 2.605419 3.627475 2.751091 2.769380 17 C 3.832911 3.673932 2.512063 3.101384 3.313191 18 H 4.009126 2.506158 4.341024 2.644857 2.235162 19 H 4.811383 4.424745 2.457221 3.380078 3.420132 20 C 3.916651 4.501609 2.923321 4.344651 4.704886 21 O 4.738364 5.643922 3.083455 5.329015 5.759408 22 C 3.108484 3.015346 4.456866 3.928367 4.074457 23 O 3.396499 3.208683 5.620659 4.679258 4.753574 11 12 13 14 15 11 H 0.000000 12 C 2.170156 0.000000 13 H 2.914599 1.122765 0.000000 14 H 2.264383 1.125867 1.798890 0.000000 15 O 5.679423 4.661916 4.918637 5.651783 0.000000 16 C 3.830259 3.055302 3.166443 4.164260 2.352174 17 C 4.189509 2.677028 2.647786 3.736801 2.343390 18 H 3.671151 3.262809 3.198200 4.342042 3.345461 19 H 4.441390 2.634705 2.174620 3.609744 3.310831 20 C 5.364566 3.874373 3.990133 4.817476 1.415465 21 O 6.298007 4.606723 4.684025 5.405972 2.252946 22 C 4.894844 4.308636 4.568959 5.363791 1.423002 23 O 5.527300 5.319353 5.631490 6.344500 2.249880 16 17 18 19 20 16 C 0.000000 17 C 1.387927 0.000000 18 H 1.091975 2.219525 0.000000 19 H 2.208891 1.098046 2.670609 0.000000 20 C 2.332601 1.488789 3.356977 2.228091 0.000000 21 O 3.539942 2.507116 4.541072 2.909927 1.220738 22 C 1.481908 2.315758 2.241269 3.317540 2.302435 23 O 2.502845 3.524608 2.923284 4.498333 3.428520 21 22 23 21 O 0.000000 22 C 3.435610 0.000000 23 O 4.468704 1.220879 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 0.869188 -0.716988 1.429994 2 6 0 1.281770 -1.358881 0.250640 3 6 0 1.358801 1.355357 0.345988 4 6 0 0.888220 0.681493 1.472153 5 1 0 0.341553 -1.290416 2.205413 6 1 0 0.375460 1.273268 2.246069 7 1 0 1.208445 2.441687 0.243876 8 1 0 1.121001 -2.444136 0.135838 9 6 0 2.424192 0.754758 -0.502713 10 1 0 2.390932 1.195606 -1.534561 11 1 0 3.415081 1.059915 -0.060804 12 6 0 2.365409 -0.766045 -0.583906 13 1 0 2.249458 -1.084039 -1.654438 14 1 0 3.343980 -1.196919 -0.231312 15 8 0 -2.158112 0.007694 0.236183 16 6 0 -0.281196 0.702874 -0.999389 17 6 0 -0.280474 -0.684954 -0.982912 18 1 0 0.171935 1.345325 -1.757240 19 1 0 0.092629 -1.323849 -1.794277 20 6 0 -1.473193 -1.144217 -0.219373 21 8 0 -1.954165 -2.229488 0.065327 22 6 0 -1.475166 1.158029 -0.248841 23 8 0 -1.984695 2.238669 0.002440 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2504453 0.8511929 0.6449970 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.9247477393 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.490573554264E-01 A.U. after 15 cycles Convg = 0.5352D-08 -V/T = 0.9990 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 0.007702511 0.000474661 -0.000326090 2 6 -0.010696532 0.003004309 -0.002075519 3 6 0.001189414 -0.003140301 -0.001548961 4 6 0.008868206 0.004647567 0.002318211 5 1 -0.002156191 -0.000695626 0.001043644 6 1 -0.002420149 -0.006189536 0.000199793 7 1 -0.000513401 0.000053745 0.000084420 8 1 -0.000653261 0.000036980 -0.000062358 9 6 -0.000807149 -0.000204794 0.001385093 10 1 0.000081618 -0.000231712 -0.000276217 11 1 0.000126451 -0.000062766 -0.000115985 12 6 -0.001869876 0.000839325 0.001029407 13 1 -0.000110408 -0.000379854 0.000088189 14 1 -0.000393645 0.000556844 0.000018788 15 8 0.001462795 0.001480705 0.000699715 16 6 -0.005404615 0.021199934 0.002719977 17 6 0.015894860 -0.023363008 0.002805483 18 1 0.000388448 0.000636219 0.000495342 19 1 -0.000672273 -0.000149497 0.001315626 20 6 -0.006935081 0.009893231 -0.004892121 21 8 -0.001126682 0.004307587 0.000580215 22 6 -0.002146973 -0.008542069 -0.006436990 23 8 0.000191933 -0.004171942 0.000950340 ------------------------------------------------------------------- Cartesian Forces: Max 0.023363008 RMS 0.005375945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014214021 RMS 0.002408319 Search for a saddle point. Step number 18 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 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05880 -0.00547 0.00522 0.00634 0.00734 Eigenvalues --- 0.00898 0.01165 0.01699 0.01973 0.02081 Eigenvalues --- 0.02359 0.02873 0.02977 0.03095 0.03436 Eigenvalues --- 0.03664 0.03688 0.03728 0.03839 0.03958 Eigenvalues --- 0.04229 0.04293 0.04455 0.04858 0.05331 Eigenvalues --- 0.05579 0.06161 0.06743 0.07185 0.07360 Eigenvalues --- 0.07423 0.09222 0.09621 0.10352 0.12470 Eigenvalues --- 0.14465 0.16150 0.16576 0.18497 0.21369 Eigenvalues --- 0.26471 0.27007 0.29437 0.30769 0.31167 Eigenvalues --- 0.31761 0.32192 0.32224 0.32324 0.32492 Eigenvalues --- 0.32823 0.33063 0.34289 0.36587 0.37023 Eigenvalues --- 0.38489 0.40591 0.41661 0.42581 0.52572 Eigenvalues --- 0.56346 1.11600 1.12591 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D71 R2 1 0.65307 0.44429 -0.16688 -0.12965 0.12576 D32 D73 D79 D31 D85 1 0.12416 0.11726 0.11597 0.11175 -0.10942 RFO step: Lambda0=2.208587452D-05 Lambda=-8.37717872D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.909 Iteration 1 RMS(Cart)= 0.07446113 RMS(Int)= 0.00289331 Iteration 2 RMS(Cart)= 0.00344753 RMS(Int)= 0.00088785 Iteration 3 RMS(Cart)= 0.00000568 RMS(Int)= 0.00088784 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65446 -0.00971 0.00000 -0.01830 -0.01816 2.63630 R2 2.64419 -0.00408 0.00000 0.00892 0.00845 2.65264 R3 2.07740 0.00092 0.00000 0.00367 0.00367 2.08108 R4 2.08454 -0.00026 0.00000 0.00138 0.00138 2.08592 R5 2.81702 0.00168 0.00000 0.00858 0.00900 2.82602 R6 3.97132 0.00234 0.00000 0.06269 0.06375 4.03507 R7 2.63465 -0.00342 0.00000 -0.03355 -0.03410 2.60055 R8 2.08140 0.00011 0.00000 0.00256 0.00256 2.08396 R9 2.81314 0.00022 0.00000 -0.00814 -0.00844 2.80469 R10 4.19390 -0.00179 0.00000 0.03037 0.02949 4.22339 R11 2.08047 -0.00056 0.00000 0.00027 0.00027 2.08075 R12 2.12135 -0.00010 0.00000 0.00106 0.00106 2.12241 R13 2.12984 -0.00017 0.00000 -0.00024 -0.00024 2.12960 R14 2.88014 0.00089 0.00000 -0.00994 -0.00981 2.87033 R15 2.12172 -0.00009 0.00000 -0.00125 -0.00125 2.12047 R16 2.12758 -0.00013 0.00000 0.00083 0.00083 2.12841 R17 2.67484 -0.00483 0.00000 -0.03217 -0.03188 2.64296 R18 2.68908 -0.00681 0.00000 -0.04260 -0.04315 2.64594 R19 2.62280 0.01421 0.00000 0.08597 0.08650 2.70930 R20 2.06353 0.00089 0.00000 -0.00039 -0.00039 2.06314 R21 2.80040 0.00369 0.00000 -0.00210 -0.00273 2.79767 R22 2.07501 0.00007 0.00000 -0.01063 -0.01063 2.06438 R23 2.81340 0.00282 0.00000 0.01973 0.02045 2.83386 R24 2.30686 -0.00419 0.00000 -0.00092 -0.00092 2.30594 R25 2.30713 -0.00392 0.00000 -0.00107 -0.00107 2.30606 A1 2.06919 0.00146 0.00000 0.00536 0.00505 2.07425 A2 2.08843 0.00040 0.00000 0.06156 0.06135 2.14979 A3 2.10205 -0.00149 0.00000 -0.07246 -0.07230 2.02975 A4 2.08765 -0.00074 0.00000 -0.01574 -0.01679 2.07086 A5 2.09649 -0.00100 0.00000 -0.01541 -0.01555 2.08094 A6 1.69908 0.00095 0.00000 0.01249 0.01323 1.71231 A7 2.02522 0.00138 0.00000 0.00887 0.00840 2.03362 A8 1.71739 -0.00055 0.00000 0.03308 0.03383 1.75122 A9 1.65514 0.00049 0.00000 0.00977 0.00825 1.66339 A10 2.10078 0.00092 0.00000 0.00403 0.00303 2.10381 A11 2.10258 -0.00236 0.00000 0.02501 0.02497 2.12754 A12 1.66910 0.00005 0.00000 -0.05051 -0.05173 1.61737 A13 2.02948 0.00120 0.00000 -0.01582 -0.01555 2.01393 A14 1.70408 -0.00143 0.00000 -0.01048 -0.00888 1.69521 A15 1.63548 0.00206 0.00000 0.02381 0.02350 1.65898 A16 2.05254 0.00267 0.00000 0.00199 0.00118 2.05372 A17 2.15564 -0.00752 0.00000 -0.12337 -0.12311 2.03253 A18 2.05468 0.00516 0.00000 0.12050 0.12101 2.17568 A19 1.92239 0.00015 0.00000 -0.00321 -0.00243 1.91996 A20 1.87175 0.00058 0.00000 0.00202 0.00246 1.87422 A21 1.98816 -0.00115 0.00000 0.00275 0.00069 1.98885 A22 1.85472 -0.00008 0.00000 -0.00456 -0.00485 1.84986 A23 1.91958 0.00125 0.00000 -0.00316 -0.00292 1.91666 A24 1.90177 -0.00074 0.00000 0.00593 0.00689 1.90867 A25 1.97691 0.00024 0.00000 0.00384 0.00246 1.97937 A26 1.92419 -0.00009 0.00000 0.00404 0.00435 1.92854 A27 1.88000 0.00003 0.00000 -0.00586 -0.00534 1.87467 A28 1.91494 0.00062 0.00000 0.00119 0.00130 1.91624 A29 1.90887 -0.00092 0.00000 -0.00379 -0.00310 1.90577 A30 1.85457 0.00010 0.00000 0.00014 -0.00007 1.85450 A31 1.89224 0.00007 0.00000 -0.01264 -0.01310 1.87914 A32 1.86126 -0.00157 0.00000 0.00559 0.00270 1.86396 A33 1.51187 -0.00034 0.00000 -0.05687 -0.05537 1.45650 A34 1.77017 0.00242 0.00000 0.01029 0.01112 1.78128 A35 2.20971 0.00165 0.00000 0.00689 0.00588 2.21559 A36 1.87709 -0.00347 0.00000 0.00844 0.00913 1.88622 A37 2.10034 0.00188 0.00000 0.00603 0.00527 2.10560 A38 1.90500 -0.00227 0.00000 -0.03240 -0.03685 1.86815 A39 1.56534 0.00035 0.00000 0.06145 0.06232 1.62766 A40 1.76765 0.00320 0.00000 -0.02882 -0.03158 1.73607 A41 2.18122 0.00226 0.00000 0.02571 0.02621 2.20742 A42 1.89034 -0.00609 0.00000 -0.07281 -0.07331 1.81703 A43 2.06200 0.00366 0.00000 0.04912 0.04958 2.11158 A44 1.87724 0.00544 0.00000 0.05620 0.05697 1.93421 A45 2.04630 -0.00457 0.00000 -0.03601 -0.03649 2.00980 A46 2.35959 -0.00087 0.00000 -0.01998 -0.02047 2.33912 A47 1.88706 0.00409 0.00000 0.02048 0.01927 1.90634 A48 2.03206 -0.00371 0.00000 -0.01636 -0.01591 2.01615 A49 2.36365 -0.00037 0.00000 -0.00483 -0.00440 2.35925 D1 -2.96846 -0.00059 0.00000 -0.04591 -0.04487 -3.01333 D2 0.59222 0.00006 0.00000 0.01218 0.01225 0.60447 D3 -1.15249 -0.00086 0.00000 -0.00340 -0.00167 -1.15416 D4 -0.05702 0.00096 0.00000 -0.08241 -0.08270 -0.13972 D5 -2.77952 0.00162 0.00000 -0.02432 -0.02558 -2.80511 D6 1.75895 0.00070 0.00000 -0.03990 -0.03951 1.71945 D7 -0.03423 0.00021 0.00000 -0.01655 -0.01629 -0.05052 D8 2.88682 0.00265 0.00000 -0.00517 -0.00535 2.88147 D9 -2.94382 -0.00163 0.00000 0.00191 0.00151 -2.94231 D10 -0.02277 0.00081 0.00000 0.01330 0.01245 -0.01032 D11 -0.52498 0.00007 0.00000 -0.05214 -0.05261 -0.57759 D12 -2.67823 -0.00084 0.00000 -0.05954 -0.05944 -2.73767 D13 1.58844 -0.00092 0.00000 -0.05855 -0.05866 1.52977 D14 3.02130 0.00117 0.00000 0.00940 0.00900 3.03030 D15 0.86805 0.00026 0.00000 0.00200 0.00217 0.87022 D16 -1.14847 0.00018 0.00000 0.00299 0.00295 -1.14552 D17 1.24460 0.00128 0.00000 -0.03466 -0.03545 1.20915 D18 -0.90864 0.00037 0.00000 -0.04206 -0.04228 -0.95093 D19 -2.92517 0.00029 0.00000 -0.04107 -0.04150 -2.96667 D20 1.02158 -0.00159 0.00000 -0.11717 -0.11615 0.90543 D21 -3.04117 0.00044 0.00000 -0.07095 -0.07100 -3.11217 D22 -0.96984 0.00460 0.00000 -0.00979 -0.01027 -0.98011 D23 -3.14080 -0.00226 0.00000 -0.12239 -0.12129 3.02109 D24 -0.92037 -0.00022 0.00000 -0.07617 -0.07614 -0.99651 D25 1.15096 0.00393 0.00000 -0.01500 -0.01541 1.13555 D26 -1.09453 -0.00084 0.00000 -0.10558 -0.10438 -1.19890 D27 1.12591 0.00120 0.00000 -0.05936 -0.05923 1.06668 D28 -3.08594 0.00535 0.00000 0.00180 0.00150 -3.08444 D29 2.92579 0.00014 0.00000 0.01098 0.00969 2.93548 D30 -0.00826 -0.00053 0.00000 0.03083 0.03059 0.02233 D31 -0.56376 -0.00044 0.00000 0.05205 0.05182 -0.51194 D32 2.78538 -0.00111 0.00000 0.07189 0.07272 2.85809 D33 1.14081 0.00159 0.00000 0.05381 0.05129 1.19210 D34 -1.79324 0.00092 0.00000 0.07365 0.07219 -1.72105 D35 2.74911 -0.00016 0.00000 -0.09696 -0.09759 2.65152 D36 -1.52290 0.00015 0.00000 -0.10289 -0.10323 -1.62613 D37 0.58289 -0.00108 0.00000 -0.09230 -0.09236 0.49053 D38 -0.72679 -0.00073 0.00000 -0.05410 -0.05442 -0.78121 D39 1.28438 -0.00042 0.00000 -0.06004 -0.06006 1.22432 D40 -2.89301 -0.00166 0.00000 -0.04945 -0.04918 -2.94220 D41 1.02551 -0.00109 0.00000 -0.05614 -0.05509 0.97042 D42 3.03668 -0.00079 0.00000 -0.06208 -0.06073 2.97595 D43 -1.14071 -0.00202 0.00000 -0.05149 -0.04985 -1.19056 D44 -0.99294 0.00217 0.00000 -0.13237 -0.13251 -1.12544 D45 3.06863 0.00079 0.00000 -0.12168 -0.12180 2.94683 D46 0.96924 -0.00119 0.00000 -0.11700 -0.11689 0.85235 D47 -3.11732 0.00150 0.00000 -0.12339 -0.12398 3.04188 D48 0.94425 0.00012 0.00000 -0.11271 -0.11328 0.83097 D49 -1.15514 -0.00186 0.00000 -0.10803 -0.10837 -1.26351 D50 1.12118 0.00010 0.00000 -0.11016 -0.11110 1.01008 D51 -1.10043 -0.00128 0.00000 -0.09948 -0.10040 -1.20083 D52 3.08336 -0.00326 0.00000 -0.09480 -0.09549 2.98787 D53 -0.04109 -0.00015 0.00000 0.09088 0.09113 0.05004 D54 2.11724 0.00037 0.00000 0.09980 0.09958 2.21682 D55 -2.13815 0.00031 0.00000 0.09847 0.09847 -2.03968 D56 -2.20883 -0.00048 0.00000 0.09556 0.09610 -2.11273 D57 -0.05050 0.00004 0.00000 0.10448 0.10455 0.05405 D58 1.97730 -0.00002 0.00000 0.10315 0.10344 2.08074 D59 2.04782 -0.00067 0.00000 0.09942 0.09964 2.14746 D60 -2.07704 -0.00016 0.00000 0.10833 0.10809 -1.96895 D61 -0.04924 -0.00021 0.00000 0.10700 0.10698 0.05774 D62 0.03645 -0.00080 0.00000 0.01975 0.02082 0.05727 D63 -3.09559 -0.00124 0.00000 0.00150 0.00213 -3.09347 D64 -0.03767 0.00095 0.00000 0.00122 0.00203 -0.03565 D65 3.07777 0.00121 0.00000 -0.02110 -0.02074 3.05703 D66 -0.02443 0.00111 0.00000 0.13520 0.13348 0.10905 D67 -1.83332 0.00128 0.00000 0.06602 0.06639 -1.76693 D68 1.88582 0.00079 0.00000 0.05112 0.05130 1.93712 D69 1.69237 0.00010 0.00000 0.06787 0.06550 1.75787 D70 -0.11653 0.00026 0.00000 -0.00132 -0.00159 -0.11811 D71 -2.68057 -0.00023 0.00000 -0.01621 -0.01668 -2.69725 D72 -1.91182 0.00050 0.00000 0.11765 0.11581 -1.79602 D73 2.56247 0.00067 0.00000 0.04847 0.04871 2.61118 D74 -0.00157 0.00018 0.00000 0.03357 0.03363 0.03205 D75 -1.92613 0.00119 0.00000 -0.03556 -0.03466 -1.96079 D76 1.24883 0.00091 0.00000 -0.00696 -0.00539 1.24344 D77 0.02405 -0.00072 0.00000 -0.02216 -0.02365 0.00041 D78 -3.08418 -0.00099 0.00000 0.00644 0.00563 -3.07855 D79 2.73760 -0.00029 0.00000 0.02411 0.02299 2.76058 D80 -0.37063 -0.00056 0.00000 0.05271 0.05226 -0.31837 D81 1.98088 -0.00291 0.00000 -0.11009 -0.11018 1.87070 D82 -1.17277 -0.00238 0.00000 -0.08703 -0.08662 -1.25939 D83 -0.02149 0.00043 0.00000 -0.03367 -0.03425 -0.05575 D84 3.10805 0.00096 0.00000 -0.01061 -0.01070 3.09735 D85 -2.63096 0.00021 0.00000 -0.04225 -0.04257 -2.67353 D86 0.49858 0.00074 0.00000 -0.01919 -0.01902 0.47956 Item Value Threshold Converged? Maximum Force 0.014214 0.000450 NO RMS Force 0.002408 0.000300 NO Maximum Displacement 0.324424 0.001800 NO RMS Displacement 0.074557 0.001200 NO Predicted change in Energy=-6.107106D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.603598 2.460607 0.019725 2 6 0 1.820120 2.069554 0.579516 3 6 0 1.084442 4.680421 0.726489 4 6 0 0.239867 3.815486 0.068933 5 1 0 0.024820 1.824771 -0.668386 6 1 0 -0.584699 4.126312 -0.591267 7 1 0 0.953547 5.771353 0.632351 8 1 0 2.160597 1.029925 0.432330 9 6 0 1.934579 4.236896 1.859337 10 1 0 2.860057 4.870663 1.916352 11 1 0 1.361853 4.437694 2.808889 12 6 0 2.318716 2.768400 1.804026 13 1 0 3.432580 2.663522 1.890201 14 1 0 1.882103 2.237603 2.696320 15 8 0 1.893905 3.456276 -2.790445 16 6 0 2.683987 4.458672 -0.818555 17 6 0 3.116976 3.092658 -0.773552 18 1 0 3.131819 5.306523 -0.296495 19 1 0 4.021084 2.713503 -0.291669 20 6 0 2.630642 2.512216 -2.067926 21 8 0 2.733449 1.418106 -2.598369 22 6 0 1.929306 4.660051 -2.076202 23 8 0 1.404065 5.613850 -2.627162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395068 0.000000 3 C 2.378718 2.716515 0.000000 4 C 1.403716 2.409600 1.376154 0.000000 5 H 1.101258 2.200063 3.350107 2.133737 0.000000 6 H 2.135400 3.374039 2.197623 1.101083 2.382132 7 H 3.385086 3.802244 1.102782 2.156895 4.257929 8 H 2.154377 1.103819 3.817167 3.403030 2.530790 9 C 2.882860 2.519606 1.484181 2.501036 3.981822 10 H 3.807514 3.273349 2.145874 3.375167 4.898663 11 H 3.501893 3.284540 2.114772 3.025451 4.550436 12 C 2.494012 1.495463 2.518004 2.903197 3.502173 13 H 3.397498 2.161185 3.306942 3.851942 4.343121 14 H 2.974638 2.124369 3.237879 3.477042 3.865382 15 O 3.248585 3.644869 3.810851 3.322787 3.264723 16 C 3.003830 2.899785 2.234923 2.678627 3.745818 17 C 2.710322 2.135268 2.983674 3.083831 3.343654 18 H 3.819835 3.600822 2.372816 3.274159 4.681276 19 H 3.440950 2.453136 3.678217 3.954997 4.111190 20 C 2.910303 2.803898 3.860131 3.461284 3.036709 21 O 3.532350 3.370090 4.941317 4.368053 3.350654 22 C 3.314810 3.711527 2.927334 2.858163 3.694296 23 O 4.194008 4.797699 3.495772 3.443602 4.482883 6 7 8 9 10 6 H 0.000000 7 H 2.563123 0.000000 8 H 4.262865 4.896746 0.000000 9 C 3.516312 2.196014 3.517399 0.000000 10 H 4.325338 2.468741 4.176462 1.123130 0.000000 11 H 3.930277 2.585087 4.230711 1.126936 1.796859 12 C 4.001396 3.500605 2.220101 1.518914 2.173747 13 H 4.943275 4.169701 2.532186 2.172663 2.280338 14 H 4.523336 4.196377 2.581026 2.168056 2.915090 15 O 3.380652 4.237852 4.042843 4.715028 5.008780 16 C 3.293392 2.612027 3.687134 2.789606 2.771363 17 C 3.847605 3.719193 2.573652 3.104745 3.234639 18 H 3.910537 2.413233 4.445645 2.687955 2.271678 19 H 4.826906 4.428775 2.611517 3.361704 3.297981 20 C 3.888991 4.552595 2.944387 4.345391 4.635664 21 O 4.730005 5.705819 3.108695 5.334315 5.684970 22 C 2.968186 3.085994 4.418603 3.958226 4.105014 23 O 3.211358 3.294268 5.562842 4.722936 4.828639 11 12 13 14 15 11 H 0.000000 12 C 2.170686 0.000000 13 H 2.877427 1.122105 0.000000 14 H 2.263567 1.126306 1.798670 0.000000 15 O 5.709536 4.665062 4.990433 5.620489 0.000000 16 C 3.860937 3.141397 3.334713 4.234444 2.348909 17 C 4.209924 2.717769 2.716494 3.781011 2.386624 18 H 3.678459 3.393434 3.443480 4.465088 3.342997 19 H 4.433713 2.700557 2.260396 3.705374 3.364593 20 C 5.394499 3.892935 4.041382 4.830504 1.398594 21 O 6.343314 4.623460 4.710319 5.424952 2.212660 22 C 4.922962 4.334300 4.688103 5.352332 1.400169 23 O 5.561994 5.344960 5.764189 6.321949 2.218497 16 17 18 19 20 16 C 0.000000 17 C 1.433700 0.000000 18 H 1.091766 2.264730 0.000000 19 H 2.260764 1.092421 2.741272 0.000000 20 C 2.313539 1.499613 3.346237 2.264715 0.000000 21 O 3.523525 2.506228 4.536201 2.942265 1.220253 22 C 1.480464 2.358851 2.243061 3.368850 2.259456 23 O 2.498739 3.567400 2.917463 4.551410 3.381918 21 22 23 21 O 0.000000 22 C 3.380757 0.000000 23 O 4.401404 1.220314 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 0.806906 -0.581745 1.462712 2 6 0 1.232606 -1.347632 0.377166 3 6 0 1.427055 1.358109 0.233614 4 6 0 0.878911 0.817325 1.374180 5 1 0 0.195828 -0.987810 2.283969 6 1 0 0.310783 1.386324 2.126413 7 1 0 1.334064 2.436842 0.024293 8 1 0 1.061778 -2.437929 0.399245 9 6 0 2.463704 0.644295 -0.552909 10 1 0 2.409055 0.954028 -1.631102 11 1 0 3.468511 0.992909 -0.180329 12 6 0 2.384822 -0.868883 -0.447217 13 1 0 2.347656 -1.320059 -1.473948 14 1 0 3.326975 -1.256097 0.033387 15 8 0 -2.142143 0.022687 0.241616 16 6 0 -0.283659 0.680928 -1.035151 17 6 0 -0.269623 -0.752610 -1.018766 18 1 0 0.174283 1.333144 -1.781379 19 1 0 0.113328 -1.407349 -1.804926 20 6 0 -1.494153 -1.121221 -0.235508 21 8 0 -2.018628 -2.179839 0.069894 22 6 0 -1.451843 1.137799 -0.248774 23 8 0 -1.953056 2.220628 0.007027 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2711954 0.8468378 0.6455050 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.3141668690 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.471784359979E-01 A.U. after 15 cycles Convg = 0.6062D-08 -V/T = 0.9990 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 0.005245178 -0.000574892 -0.004198824 2 6 -0.010163173 -0.002108596 0.004240172 3 6 0.000238727 0.012019826 -0.000524657 4 6 -0.000829807 -0.010567845 -0.003411900 5 1 0.002223345 -0.005928209 0.003178039 6 1 -0.000777608 0.006404785 0.003811959 7 1 -0.001152211 0.000444346 -0.000129912 8 1 0.002988667 0.002041374 -0.000851971 9 6 0.000739698 0.000637140 0.002627186 10 1 0.000155849 0.000266471 -0.000594717 11 1 -0.000138326 -0.000459736 0.000040217 12 6 -0.000286432 -0.003694606 -0.002087083 13 1 0.000029981 -0.000552094 -0.000820533 14 1 -0.000170954 -0.000027434 -0.000207453 15 8 -0.001128025 -0.001091220 -0.003897572 16 6 0.013203364 -0.021448863 0.010539056 17 6 -0.014351170 0.033863714 -0.018224574 18 1 0.001672815 -0.001279823 -0.000669675 19 1 -0.003245088 -0.000417141 0.001760353 20 6 0.003682837 -0.012659602 0.007267351 21 8 0.002198032 -0.004851044 -0.000317460 22 6 0.002743209 0.005969939 0.001506847 23 8 -0.002878906 0.004013511 0.000965155 ------------------------------------------------------------------- Cartesian Forces: Max 0.033863714 RMS 0.007000935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019521854 RMS 0.002960029 Search for a saddle point. Step number 19 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 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05899 -0.00632 0.00517 0.00720 0.00827 Eigenvalues --- 0.00920 0.01200 0.01696 0.02004 0.02144 Eigenvalues --- 0.02360 0.02782 0.02925 0.03114 0.03400 Eigenvalues --- 0.03653 0.03697 0.03740 0.03840 0.03949 Eigenvalues --- 0.04180 0.04327 0.04651 0.04956 0.05426 Eigenvalues --- 0.05793 0.06437 0.06811 0.07185 0.07351 Eigenvalues --- 0.07402 0.09235 0.09769 0.10664 0.12478 Eigenvalues --- 0.14452 0.16134 0.16660 0.18384 0.23056 Eigenvalues --- 0.26768 0.27002 0.29420 0.30924 0.31211 Eigenvalues --- 0.31766 0.32191 0.32223 0.32324 0.32478 Eigenvalues --- 0.32819 0.33058 0.34708 0.36553 0.37007 Eigenvalues --- 0.38493 0.40705 0.41572 0.42573 0.52479 Eigenvalues --- 0.56373 1.11600 1.12695 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D32 D71 1 0.65419 0.44919 -0.16164 0.13471 -0.13061 R2 D73 D37 D31 D85 1 0.12666 0.12205 -0.12176 0.11901 -0.11800 RFO step: Lambda0=2.756035258D-04 Lambda=-9.76536997D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.967 Iteration 1 RMS(Cart)= 0.08190394 RMS(Int)= 0.00320020 Iteration 2 RMS(Cart)= 0.00417517 RMS(Int)= 0.00077867 Iteration 3 RMS(Cart)= 0.00000794 RMS(Int)= 0.00077863 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63630 -0.00611 0.00000 -0.01809 -0.01770 2.61859 R2 2.65264 0.00515 0.00000 0.00494 0.00530 2.65794 R3 2.08108 0.00027 0.00000 0.00593 0.00593 2.08701 R4 2.08592 -0.00089 0.00000 -0.00115 -0.00115 2.08477 R5 2.82602 -0.00353 0.00000 -0.01556 -0.01558 2.81043 R6 4.03507 0.00292 0.00000 0.05994 0.05983 4.09490 R7 2.60055 0.00653 0.00000 0.04327 0.04322 2.64377 R8 2.08396 0.00059 0.00000 0.00159 0.00159 2.08554 R9 2.80469 0.00022 0.00000 0.01107 0.01158 2.81627 R10 4.22339 0.00240 0.00000 -0.07551 -0.07593 4.14746 R11 2.08075 0.00010 0.00000 0.00151 0.00151 2.08225 R12 2.12241 0.00025 0.00000 0.00220 0.00220 2.12461 R13 2.12960 0.00002 0.00000 -0.00347 -0.00347 2.12613 R14 2.87033 -0.00054 0.00000 -0.00795 -0.00738 2.86296 R15 2.12047 0.00002 0.00000 -0.00040 -0.00040 2.12007 R16 2.12841 -0.00009 0.00000 0.00102 0.00102 2.12943 R17 2.64296 0.00538 0.00000 0.02596 0.02632 2.66928 R18 2.64594 0.00789 0.00000 0.02457 0.02440 2.67033 R19 2.70930 -0.01952 0.00000 -0.07409 -0.07520 2.63410 R20 2.06314 -0.00063 0.00000 0.00097 0.00097 2.06411 R21 2.79767 0.00079 0.00000 0.02428 0.02381 2.82148 R22 2.06438 -0.00176 0.00000 -0.00305 -0.00305 2.06132 R23 2.83386 -0.00237 0.00000 -0.02243 -0.02205 2.81181 R24 2.30594 0.00467 0.00000 0.00176 0.00176 2.30770 R25 2.30606 0.00394 0.00000 0.00205 0.00205 2.30811 A1 2.07425 -0.00222 0.00000 -0.01638 -0.01678 2.05746 A2 2.14979 -0.00503 0.00000 -0.07427 -0.07468 2.07511 A3 2.02975 0.00739 0.00000 0.09908 0.09943 2.12918 A4 2.07086 -0.00010 0.00000 0.01469 0.01477 2.08563 A5 2.08094 0.00336 0.00000 0.01515 0.01446 2.09540 A6 1.71231 -0.00094 0.00000 -0.03257 -0.03248 1.67983 A7 2.03362 -0.00268 0.00000 -0.01950 -0.01903 2.01459 A8 1.75122 0.00069 0.00000 0.01595 0.01610 1.76732 A9 1.66339 -0.00093 0.00000 -0.00523 -0.00536 1.65803 A10 2.10381 0.00122 0.00000 0.01471 0.01469 2.11849 A11 2.12754 -0.00111 0.00000 -0.01908 -0.02005 2.10749 A12 1.61737 -0.00126 0.00000 -0.00156 -0.00123 1.61613 A13 2.01393 -0.00009 0.00000 -0.00678 -0.00673 2.00720 A14 1.69521 0.00206 0.00000 0.03362 0.03377 1.72898 A15 1.65898 -0.00081 0.00000 0.00658 0.00616 1.66513 A16 2.05372 -0.00040 0.00000 0.01530 0.01467 2.06839 A17 2.03253 0.00713 0.00000 0.09803 0.09844 2.13096 A18 2.17568 -0.00677 0.00000 -0.11218 -0.11181 2.06387 A19 1.91996 -0.00053 0.00000 -0.01542 -0.01500 1.90496 A20 1.87422 0.00122 0.00000 0.01229 0.01229 1.88651 A21 1.98885 -0.00139 0.00000 0.00685 0.00594 1.99479 A22 1.84986 0.00002 0.00000 0.00177 0.00174 1.85160 A23 1.91666 0.00045 0.00000 -0.00975 -0.00973 1.90692 A24 1.90867 0.00034 0.00000 0.00463 0.00493 1.91360 A25 1.97937 0.00179 0.00000 -0.00136 -0.00280 1.97657 A26 1.92854 -0.00071 0.00000 -0.00040 -0.00011 1.92843 A27 1.87467 -0.00110 0.00000 -0.00433 -0.00376 1.87091 A28 1.91624 -0.00134 0.00000 0.00418 0.00468 1.92091 A29 1.90577 0.00087 0.00000 -0.00157 -0.00123 1.90454 A30 1.85450 0.00044 0.00000 0.00358 0.00336 1.85786 A31 1.87914 -0.00236 0.00000 -0.00317 -0.00387 1.87527 A32 1.86396 0.00155 0.00000 -0.02025 -0.02209 1.84187 A33 1.45650 0.00055 0.00000 0.02822 0.02866 1.48515 A34 1.78128 -0.00235 0.00000 0.00052 0.00128 1.78257 A35 2.21559 -0.00022 0.00000 0.04244 0.04279 2.25838 A36 1.88622 0.00063 0.00000 -0.03773 -0.03827 1.84796 A37 2.10560 -0.00044 0.00000 -0.00710 -0.00696 2.09864 A38 1.86815 0.00289 0.00000 0.03963 0.03986 1.90801 A39 1.62766 -0.00100 0.00000 -0.04394 -0.04415 1.58350 A40 1.73607 -0.00514 0.00000 -0.05891 -0.06011 1.67596 A41 2.20742 -0.00392 0.00000 -0.01571 -0.01578 2.19164 A42 1.81703 0.00925 0.00000 0.07549 0.07603 1.89305 A43 2.11158 -0.00384 0.00000 -0.02550 -0.02848 2.08309 A44 1.93421 -0.00559 0.00000 -0.04518 -0.04533 1.88888 A45 2.00980 0.00570 0.00000 0.03584 0.03589 2.04569 A46 2.33912 -0.00010 0.00000 0.00934 0.00943 2.34855 A47 1.90634 -0.00191 0.00000 0.00836 0.00707 1.91341 A48 2.01615 0.00363 0.00000 0.01054 0.01122 2.02737 A49 2.35925 -0.00166 0.00000 -0.01833 -0.01774 2.34151 D1 -3.01333 0.00034 0.00000 0.00141 0.00220 -3.01113 D2 0.60447 -0.00025 0.00000 -0.01688 -0.01693 0.58754 D3 -1.15416 0.00055 0.00000 0.00488 0.00556 -1.14861 D4 -0.13972 0.00210 0.00000 0.05439 0.05372 -0.08600 D5 -2.80511 0.00151 0.00000 0.03610 0.03460 -2.77051 D6 1.71945 0.00232 0.00000 0.05785 0.05708 1.77653 D7 -0.05052 0.00093 0.00000 0.06216 0.06209 0.01157 D8 2.88147 -0.00009 0.00000 0.05352 0.05451 2.93598 D9 -2.94231 0.00106 0.00000 0.03781 0.03586 -2.90645 D10 -0.01032 0.00004 0.00000 0.02917 0.02827 0.01796 D11 -0.57759 -0.00120 0.00000 -0.07219 -0.07202 -0.64961 D12 -2.73767 -0.00021 0.00000 -0.07639 -0.07602 -2.81369 D13 1.52977 0.00025 0.00000 -0.07800 -0.07785 1.45193 D14 3.03030 -0.00242 0.00000 -0.09897 -0.09899 2.93131 D15 0.87022 -0.00144 0.00000 -0.10317 -0.10300 0.76722 D16 -1.14552 -0.00097 0.00000 -0.10478 -0.10482 -1.25035 D17 1.20915 -0.00211 0.00000 -0.10998 -0.11022 1.09893 D18 -0.95093 -0.00113 0.00000 -0.11418 -0.11422 -1.06515 D19 -2.96667 -0.00067 0.00000 -0.11579 -0.11605 -3.08272 D20 0.90543 0.00459 0.00000 -0.03253 -0.03235 0.87308 D21 -3.11217 0.00079 0.00000 -0.05631 -0.05719 3.11383 D22 -0.98011 -0.00427 0.00000 -0.10290 -0.10144 -1.08155 D23 3.02109 0.00439 0.00000 -0.02239 -0.02232 2.99877 D24 -0.99651 0.00059 0.00000 -0.04617 -0.04716 -1.04367 D25 1.13555 -0.00447 0.00000 -0.09276 -0.09142 1.04413 D26 -1.19890 0.00152 0.00000 -0.04070 -0.04024 -1.23914 D27 1.06668 -0.00228 0.00000 -0.06448 -0.06508 1.00160 D28 -3.08444 -0.00735 0.00000 -0.11107 -0.10933 3.08941 D29 2.93548 -0.00022 0.00000 0.03777 0.03798 2.97346 D30 0.02233 -0.00102 0.00000 0.01784 0.01829 0.04062 D31 -0.51194 -0.00014 0.00000 -0.00718 -0.00733 -0.51927 D32 2.85809 -0.00094 0.00000 -0.02710 -0.02703 2.83107 D33 1.19210 -0.00205 0.00000 -0.00286 -0.00343 1.18867 D34 -1.72105 -0.00285 0.00000 -0.02278 -0.02313 -1.74418 D35 2.65152 -0.00102 0.00000 -0.09745 -0.09750 2.55402 D36 -1.62613 -0.00061 0.00000 -0.09657 -0.09657 -1.72271 D37 0.49053 -0.00019 0.00000 -0.07762 -0.07748 0.41306 D38 -0.78121 -0.00072 0.00000 -0.13654 -0.13634 -0.91755 D39 1.22432 -0.00030 0.00000 -0.13566 -0.13542 1.08890 D40 -2.94220 0.00012 0.00000 -0.11671 -0.11632 -3.05852 D41 0.97042 0.00116 0.00000 -0.09677 -0.09668 0.87374 D42 2.97595 0.00158 0.00000 -0.09589 -0.09576 2.88020 D43 -1.19056 0.00200 0.00000 -0.07694 -0.07666 -1.26722 D44 -1.12544 0.00211 0.00000 -0.03637 -0.03575 -1.16119 D45 2.94683 0.00205 0.00000 -0.08739 -0.08661 2.86022 D46 0.85235 0.00238 0.00000 -0.08522 -0.08493 0.76742 D47 3.04188 0.00082 0.00000 -0.05542 -0.05529 2.98659 D48 0.83097 0.00076 0.00000 -0.10644 -0.10615 0.72482 D49 -1.26351 0.00109 0.00000 -0.10427 -0.10447 -1.36798 D50 1.01008 0.00073 0.00000 -0.05512 -0.05549 0.95459 D51 -1.20083 0.00067 0.00000 -0.10614 -0.10635 -1.30718 D52 2.98787 0.00100 0.00000 -0.10397 -0.10467 2.88321 D53 0.05004 -0.00087 0.00000 0.09512 0.09541 0.14544 D54 2.21682 -0.00152 0.00000 0.09681 0.09681 2.31363 D55 -2.03968 -0.00124 0.00000 0.10259 0.10280 -1.93687 D56 -2.11273 0.00049 0.00000 0.11800 0.11828 -1.99445 D57 0.05405 -0.00015 0.00000 0.11969 0.11968 0.17373 D58 2.08074 0.00012 0.00000 0.12546 0.12568 2.20642 D59 2.14746 0.00002 0.00000 0.11873 0.11891 2.26636 D60 -1.96895 -0.00063 0.00000 0.12042 0.12031 -1.84864 D61 0.05774 -0.00035 0.00000 0.12619 0.12631 0.18405 D62 0.05727 -0.00038 0.00000 0.01738 0.01527 0.07254 D63 -3.09347 0.00062 0.00000 0.01650 0.01403 -3.07943 D64 -0.03565 -0.00030 0.00000 0.02085 0.02144 -0.01421 D65 3.05703 0.00053 0.00000 0.02985 0.03147 3.08850 D66 0.10905 -0.00108 0.00000 0.06046 0.06081 0.16986 D67 -1.76693 -0.00006 0.00000 0.09444 0.09540 -1.67153 D68 1.93712 -0.00220 0.00000 0.03807 0.04007 1.97719 D69 1.75787 0.00078 0.00000 0.09680 0.09639 1.85426 D70 -0.11811 0.00179 0.00000 0.13079 0.13098 0.01287 D71 -2.69725 -0.00035 0.00000 0.07442 0.07565 -2.62160 D72 -1.79602 0.00062 0.00000 0.08531 0.08422 -1.71179 D73 2.61118 0.00164 0.00000 0.11930 0.11881 2.73000 D74 0.03205 -0.00050 0.00000 0.06293 0.06348 0.09554 D75 -1.96079 -0.00027 0.00000 -0.01826 -0.01617 -1.97696 D76 1.24344 -0.00156 0.00000 -0.03126 -0.03015 1.21328 D77 0.00041 0.00065 0.00000 -0.05436 -0.05336 -0.05295 D78 -3.07855 -0.00063 0.00000 -0.06736 -0.06734 3.13729 D79 2.76058 0.00055 0.00000 -0.05041 -0.04923 2.71136 D80 -0.31837 -0.00073 0.00000 -0.06341 -0.06321 -0.38158 D81 1.87070 0.00430 0.00000 -0.00899 -0.01198 1.85871 D82 -1.25939 0.00301 0.00000 -0.00799 -0.01053 -1.26992 D83 -0.05575 0.00041 0.00000 -0.05229 -0.05263 -0.10837 D84 3.09735 -0.00088 0.00000 -0.05128 -0.05118 3.04617 D85 -2.67353 -0.00121 0.00000 -0.10607 -0.10605 -2.77959 D86 0.47956 -0.00250 0.00000 -0.10507 -0.10460 0.37496 Item Value Threshold Converged? Maximum Force 0.019522 0.000450 NO RMS Force 0.002960 0.000300 NO Maximum Displacement 0.303957 0.001800 NO RMS Displacement 0.082069 0.001200 NO Predicted change in Energy=-7.837590D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.602113 2.474499 -0.036684 2 6 0 1.789838 2.066202 0.548781 3 6 0 1.126314 4.700423 0.727845 4 6 0 0.253796 3.833705 0.060922 5 1 0 0.081737 1.785073 -0.724866 6 1 0 -0.565149 4.272231 -0.531672 7 1 0 0.983199 5.794345 0.698965 8 1 0 2.151001 1.036896 0.383966 9 6 0 1.989486 4.207153 1.838086 10 1 0 2.964227 4.767265 1.824089 11 1 0 1.491669 4.471956 2.811691 12 6 0 2.267930 2.718520 1.796868 13 1 0 3.363522 2.527712 1.944894 14 1 0 1.738114 2.219912 2.657374 15 8 0 1.884753 3.381903 -2.767716 16 6 0 2.662682 4.511563 -0.828047 17 6 0 3.098048 3.188935 -0.764094 18 1 0 3.096327 5.406725 -0.376703 19 1 0 3.973240 2.834693 -0.217828 20 6 0 2.691750 2.497938 -2.017659 21 8 0 2.893665 1.389773 -2.489349 22 6 0 1.855932 4.616026 -2.080038 23 8 0 1.243218 5.521612 -2.624386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385700 0.000000 3 C 2.411230 2.722397 0.000000 4 C 1.406519 2.391965 1.399025 0.000000 5 H 1.104397 2.149144 3.420639 2.200900 0.000000 6 H 2.199853 3.402926 2.151924 1.101882 2.577157 7 H 3.421665 3.817365 1.103623 2.187061 4.349045 8 H 2.154693 1.103210 3.819642 3.394979 2.463966 9 C 2.905453 2.507157 1.490308 2.512050 4.009326 10 H 3.781380 3.209571 2.141061 3.365520 4.868202 11 H 3.590875 3.316220 2.127932 3.083248 4.659880 12 C 2.489258 1.487216 2.524685 2.883380 3.465531 13 H 3.399245 2.153742 3.347683 3.863336 4.295259 14 H 2.934836 2.114821 3.201611 3.398395 3.791071 15 O 3.150727 3.569205 3.812174 3.296261 3.158159 16 C 3.003637 2.938929 2.194743 2.655652 3.755752 17 C 2.696152 2.166929 2.897967 3.030866 3.327236 18 H 3.864540 3.704393 2.366398 3.278092 4.724969 19 H 3.395151 2.438342 3.532738 3.861346 4.062338 20 C 2.879478 2.754352 3.852184 3.471079 2.998609 21 O 3.527521 3.302457 4.943103 4.409716 3.343143 22 C 3.214576 3.662876 2.902357 2.786140 3.605351 23 O 4.048718 4.723097 3.453327 3.322479 4.349591 6 7 8 9 10 6 H 0.000000 7 H 2.495732 0.000000 8 H 4.322413 4.908799 0.000000 9 C 3.485132 2.197587 3.491573 0.000000 10 H 4.272138 2.499054 4.080557 1.124296 0.000000 11 H 3.930453 2.543790 4.257722 1.125099 1.797496 12 C 3.982769 3.509505 2.199505 1.515011 2.164007 13 H 4.960966 4.229559 2.475730 2.172534 2.278076 14 H 4.437008 4.145098 2.595840 2.164150 2.947325 15 O 3.434326 4.318629 3.937391 4.680323 4.916215 16 C 3.250232 2.607289 3.715388 2.766609 2.681443 17 C 3.827083 3.660777 2.616527 3.006164 3.034424 18 H 3.836339 2.402628 4.535159 2.751247 2.295615 19 H 4.770953 4.305856 2.629599 3.169497 2.987034 20 C 3.995455 4.600597 2.862666 4.275671 4.470248 21 O 4.909629 5.763288 2.988648 5.242315 5.478886 22 C 2.894351 3.142126 4.355291 3.941664 4.061207 23 O 3.034896 3.344645 5.476033 4.711515 4.829062 11 12 13 14 15 11 H 0.000000 12 C 2.169558 0.000000 13 H 2.834652 1.121892 0.000000 14 H 2.270737 1.126848 1.801200 0.000000 15 O 5.698465 4.628426 5.012494 5.550075 0.000000 16 C 3.823680 3.203281 3.480811 4.272546 2.375632 17 C 4.124661 2.732931 2.801126 3.807213 2.350282 18 H 3.689793 3.554870 3.708089 4.605013 3.359280 19 H 4.244621 2.642078 2.267898 3.693309 3.341130 20 C 5.353462 3.844333 4.019203 4.779399 1.412524 21 O 6.290188 4.530869 4.601977 5.339775 2.250327 22 C 4.907388 4.335974 4.778490 5.310209 1.413079 23 O 5.542060 5.334308 5.859817 6.248451 2.238408 16 17 18 19 20 16 C 0.000000 17 C 1.393908 0.000000 18 H 1.092279 2.251370 0.000000 19 H 2.214006 1.090805 2.722052 0.000000 20 C 2.338955 1.487945 3.364144 2.234953 0.000000 21 O 3.543848 2.501053 4.543155 2.900532 1.221185 22 C 1.493065 2.304594 2.250586 3.335262 2.277889 23 O 2.502381 3.513185 2.915354 4.523724 3.407194 21 22 23 21 O 0.000000 22 C 3.413669 0.000000 23 O 4.451327 1.221401 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 0.730237 -0.490703 1.491614 2 6 0 1.187693 -1.316671 0.477377 3 6 0 1.424471 1.372816 0.128028 4 6 0 0.858227 0.898972 1.316351 5 1 0 0.104539 -0.924388 2.291685 6 1 0 0.354261 1.621430 1.978330 7 1 0 1.406039 2.445820 -0.129471 8 1 0 0.990014 -2.400801 0.528940 9 6 0 2.438670 0.565805 -0.607601 10 1 0 2.318377 0.740163 -1.711761 11 1 0 3.458554 0.957864 -0.339321 12 6 0 2.374778 -0.921564 -0.326695 13 1 0 2.406117 -1.496704 -1.289439 14 1 0 3.289080 -1.226587 0.257085 15 8 0 -2.125977 -0.009844 0.251495 16 6 0 -0.285358 0.699840 -1.072173 17 6 0 -0.262149 -0.692357 -1.007134 18 1 0 0.113158 1.364617 -1.841802 19 1 0 0.189380 -1.354712 -1.746906 20 6 0 -1.462152 -1.149060 -0.255207 21 8 0 -1.947636 -2.239336 0.003435 22 6 0 -1.444747 1.128671 -0.234818 23 8 0 -1.924829 2.211532 0.063095 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2606977 0.8684538 0.6544890 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4655327968 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.487958861202E-01 A.U. after 15 cycles Convg = 0.5124D-08 -V/T = 0.9990 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 -0.000349290 0.004192839 -0.003339603 2 6 -0.004716647 -0.007552745 0.008129691 3 6 -0.011968196 -0.011808675 -0.000029364 4 6 0.008748156 0.010221274 0.004398500 5 1 -0.002741501 0.004180469 0.001946163 6 1 -0.001447407 -0.004368404 0.000525337 7 1 -0.001484178 -0.001992212 -0.002079888 8 1 0.002449023 0.000985565 -0.002583690 9 6 0.002180435 0.006215269 -0.000830662 10 1 0.000092640 0.000803033 0.000348360 11 1 -0.000991990 -0.000479093 -0.000056163 12 6 0.000123843 -0.001851055 0.001254692 13 1 0.000327973 -0.000080951 -0.000247682 14 1 0.000201047 -0.000357753 0.000220998 15 8 0.003407016 0.001034728 0.002537916 16 6 -0.005369990 0.001208509 -0.006408174 17 6 0.017345263 -0.003694727 -0.002784191 18 1 0.001278379 -0.001730605 0.000452055 19 1 0.000573697 -0.001664519 0.003309252 20 6 -0.006976077 0.000785173 0.000595767 21 8 -0.001162913 0.003706753 -0.000426774 22 6 0.000825170 0.004477052 -0.005634124 23 8 -0.000344451 -0.002229926 0.000701585 ------------------------------------------------------------------- Cartesian Forces: Max 0.017345263 RMS 0.004403082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012405080 RMS 0.002067848 Search for a saddle point. Step number 20 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 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05790 -0.00168 0.00527 0.00735 0.00762 Eigenvalues --- 0.00907 0.01189 0.01842 0.02015 0.02091 Eigenvalues --- 0.02361 0.02863 0.02972 0.03127 0.03404 Eigenvalues --- 0.03657 0.03700 0.03732 0.03830 0.03960 Eigenvalues --- 0.04198 0.04319 0.04687 0.05004 0.05565 Eigenvalues --- 0.05795 0.06597 0.06792 0.07183 0.07367 Eigenvalues --- 0.07397 0.09233 0.09858 0.10941 0.12518 Eigenvalues --- 0.14380 0.16094 0.16653 0.18310 0.23173 Eigenvalues --- 0.26909 0.27079 0.29358 0.31113 0.31179 Eigenvalues --- 0.31809 0.32190 0.32220 0.32324 0.32455 Eigenvalues --- 0.32828 0.33060 0.34899 0.36487 0.36991 Eigenvalues --- 0.38456 0.41189 0.41533 0.42570 0.52484 Eigenvalues --- 0.56367 1.11604 1.12733 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D73 D37 1 0.64232 0.45560 -0.15015 0.14171 -0.13506 D85 D32 R2 D86 D71 1 -0.13503 0.13489 0.12829 -0.12372 -0.12191 RFO step: Lambda0=7.903835531D-04 Lambda=-5.22825501D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.985 Iteration 1 RMS(Cart)= 0.07114171 RMS(Int)= 0.00316251 Iteration 2 RMS(Cart)= 0.00348899 RMS(Int)= 0.00113854 Iteration 3 RMS(Cart)= 0.00000452 RMS(Int)= 0.00113853 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00113853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61859 0.00385 0.00000 0.02711 0.02669 2.64529 R2 2.65794 -0.00396 0.00000 -0.05218 -0.05270 2.60524 R3 2.08701 -0.00253 0.00000 -0.01293 -0.01293 2.07408 R4 2.08477 0.00027 0.00000 -0.00509 -0.00509 2.07967 R5 2.81043 0.00061 0.00000 0.00898 0.00860 2.81903 R6 4.09490 0.00526 0.00000 0.07172 0.07143 4.16633 R7 2.64377 -0.01241 0.00000 -0.02389 -0.02397 2.61981 R8 2.08554 -0.00173 0.00000 0.00115 0.00115 2.08669 R9 2.81627 0.00058 0.00000 0.00527 0.00556 2.82184 R10 4.14746 0.00638 0.00000 -0.14997 -0.14930 3.99816 R11 2.08225 -0.00095 0.00000 -0.00444 -0.00444 2.07782 R12 2.12461 0.00048 0.00000 -0.00026 -0.00026 2.12436 R13 2.12613 0.00028 0.00000 -0.00129 -0.00129 2.12484 R14 2.86296 0.00351 0.00000 0.02666 0.02665 2.88961 R15 2.12007 0.00030 0.00000 -0.00169 -0.00169 2.11838 R16 2.12943 0.00023 0.00000 0.00196 0.00196 2.13139 R17 2.66928 -0.00244 0.00000 0.01012 0.00919 2.67847 R18 2.67033 -0.00385 0.00000 -0.01111 -0.01110 2.65923 R19 2.63410 0.00594 0.00000 0.01283 0.01397 2.64807 R20 2.06411 -0.00072 0.00000 0.01166 0.01166 2.07577 R21 2.82148 0.00140 0.00000 0.00434 0.00527 2.82675 R22 2.06132 0.00266 0.00000 0.00197 0.00197 2.06329 R23 2.81181 0.00040 0.00000 -0.01054 -0.01116 2.80065 R24 2.30770 -0.00339 0.00000 -0.00198 -0.00198 2.30572 R25 2.30811 -0.00179 0.00000 -0.00185 -0.00185 2.30627 A1 2.05746 0.00141 0.00000 0.02441 0.02373 2.08119 A2 2.07511 0.00401 0.00000 0.04659 0.04598 2.12109 A3 2.12918 -0.00521 0.00000 -0.05715 -0.05833 2.07084 A4 2.08563 0.00187 0.00000 0.02402 0.02340 2.10903 A5 2.09540 -0.00242 0.00000 -0.04980 -0.04984 2.04556 A6 1.67983 0.00026 0.00000 0.00250 0.00158 1.68141 A7 2.01459 0.00105 0.00000 0.04492 0.04511 2.05970 A8 1.76732 -0.00203 0.00000 -0.03825 -0.03676 1.73056 A9 1.65803 0.00045 0.00000 -0.01108 -0.01217 1.64585 A10 2.11849 -0.00153 0.00000 -0.03040 -0.03202 2.08647 A11 2.10749 0.00165 0.00000 0.00253 0.00200 2.10949 A12 1.61613 0.00199 0.00000 0.03140 0.03179 1.64793 A13 2.00720 -0.00027 0.00000 0.00457 0.00411 2.01130 A14 1.72898 -0.00080 0.00000 0.03732 0.03825 1.76723 A15 1.66513 -0.00075 0.00000 0.00012 -0.00084 1.66430 A16 2.06839 0.00160 0.00000 0.00332 0.00279 2.07118 A17 2.13096 -0.00501 0.00000 -0.07416 -0.07553 2.05543 A18 2.06387 0.00365 0.00000 0.08419 0.08368 2.14756 A19 1.90496 0.00024 0.00000 0.00403 0.00434 1.90930 A20 1.88651 -0.00054 0.00000 0.00684 0.00746 1.89397 A21 1.99479 -0.00016 0.00000 -0.01624 -0.01787 1.97692 A22 1.85160 0.00010 0.00000 0.00310 0.00282 1.85442 A23 1.90692 0.00088 0.00000 -0.00046 0.00020 1.90712 A24 1.91360 -0.00052 0.00000 0.00418 0.00449 1.91809 A25 1.97657 -0.00189 0.00000 0.00099 -0.00123 1.97534 A26 1.92843 0.00015 0.00000 0.00929 0.01010 1.93853 A27 1.87091 0.00080 0.00000 -0.01292 -0.01242 1.85849 A28 1.92091 0.00142 0.00000 0.00111 0.00184 1.92276 A29 1.90454 -0.00009 0.00000 -0.00310 -0.00263 1.90191 A30 1.85786 -0.00033 0.00000 0.00430 0.00402 1.86188 A31 1.87527 0.00242 0.00000 0.01408 0.01340 1.88867 A32 1.84187 -0.00083 0.00000 0.02313 0.01984 1.86171 A33 1.48515 0.00075 0.00000 0.02810 0.03126 1.51641 A34 1.78257 0.00058 0.00000 0.09232 0.09176 1.87433 A35 2.25838 -0.00100 0.00000 -0.05771 -0.06077 2.19761 A36 1.84796 0.00177 0.00000 0.03016 0.02702 1.87498 A37 2.09864 -0.00109 0.00000 -0.03308 -0.03869 2.05995 A38 1.90801 -0.00185 0.00000 -0.02750 -0.02764 1.88038 A39 1.58350 -0.00104 0.00000 -0.03371 -0.03282 1.55068 A40 1.67596 0.00191 0.00000 0.00498 0.00408 1.68004 A41 2.19164 0.00308 0.00000 0.02302 0.02062 2.21225 A42 1.89305 -0.00455 0.00000 -0.02275 -0.02196 1.87110 A43 2.08309 0.00224 0.00000 0.03161 0.03122 2.11431 A44 1.88888 0.00226 0.00000 0.01139 0.01016 1.89903 A45 2.04569 -0.00329 0.00000 -0.02482 -0.02445 2.02124 A46 2.34855 0.00104 0.00000 0.01382 0.01413 2.36268 A47 1.91341 -0.00166 0.00000 -0.02412 -0.02302 1.89039 A48 2.02737 -0.00023 0.00000 0.01476 0.01392 2.04130 A49 2.34151 0.00193 0.00000 0.01078 0.00995 2.35146 D1 -3.01113 0.00132 0.00000 0.06449 0.06467 -2.94646 D2 0.58754 -0.00020 0.00000 0.00577 0.00549 0.59303 D3 -1.14861 -0.00039 0.00000 0.02760 0.02845 -1.12016 D4 -0.08600 0.00169 0.00000 0.12606 0.12707 0.04107 D5 -2.77051 0.00017 0.00000 0.06734 0.06788 -2.70262 D6 1.77653 -0.00002 0.00000 0.08917 0.09085 1.86737 D7 0.01157 -0.00003 0.00000 0.04660 0.04690 0.05847 D8 2.93598 0.00172 0.00000 0.12902 0.12460 3.06058 D9 -2.90645 -0.00165 0.00000 -0.03103 -0.02707 -2.93352 D10 0.01796 0.00010 0.00000 0.05140 0.05064 0.06860 D11 -0.64961 0.00165 0.00000 -0.07955 -0.07905 -0.72866 D12 -2.81369 0.00107 0.00000 -0.08890 -0.08841 -2.90211 D13 1.45193 0.00093 0.00000 -0.09160 -0.09139 1.36054 D14 2.93131 -0.00007 0.00000 -0.13201 -0.13198 2.79932 D15 0.76722 -0.00065 0.00000 -0.14136 -0.14135 0.62587 D16 -1.25035 -0.00078 0.00000 -0.14406 -0.14432 -1.39467 D17 1.09893 0.00177 0.00000 -0.09291 -0.09295 1.00599 D18 -1.06515 0.00118 0.00000 -0.10226 -0.10231 -1.16746 D19 -3.08272 0.00105 0.00000 -0.10496 -0.10528 3.09518 D20 0.87308 -0.00411 0.00000 -0.10123 -0.10002 0.77307 D21 3.11383 -0.00174 0.00000 -0.09942 -0.09877 3.01506 D22 -1.08155 0.00053 0.00000 -0.07151 -0.07110 -1.15265 D23 2.99877 -0.00257 0.00000 -0.08489 -0.08408 2.91469 D24 -1.04367 -0.00021 0.00000 -0.08308 -0.08284 -1.12651 D25 1.04413 0.00206 0.00000 -0.05517 -0.05517 0.98897 D26 -1.23914 -0.00176 0.00000 -0.04887 -0.04742 -1.28656 D27 1.00160 0.00060 0.00000 -0.04705 -0.04617 0.95543 D28 3.08941 0.00287 0.00000 -0.01914 -0.01850 3.07091 D29 2.97346 0.00026 0.00000 0.04257 0.04207 3.01553 D30 0.04062 -0.00034 0.00000 -0.01712 -0.01939 0.02123 D31 -0.51927 -0.00032 0.00000 -0.03563 -0.03487 -0.55414 D32 2.83107 -0.00091 0.00000 -0.09532 -0.09632 2.73475 D33 1.18867 0.00022 0.00000 -0.01612 -0.01610 1.17257 D34 -1.74418 -0.00038 0.00000 -0.07580 -0.07755 -1.82173 D35 2.55402 0.00126 0.00000 -0.05896 -0.05906 2.49496 D36 -1.72271 0.00122 0.00000 -0.04954 -0.04937 -1.77207 D37 0.41306 0.00004 0.00000 -0.05002 -0.05014 0.36292 D38 -0.91755 0.00045 0.00000 -0.13916 -0.13978 -1.05733 D39 1.08890 0.00041 0.00000 -0.12974 -0.13009 0.95882 D40 -3.05852 -0.00077 0.00000 -0.13021 -0.13086 3.09381 D41 0.87374 -0.00088 0.00000 -0.09632 -0.09630 0.77744 D42 2.88020 -0.00092 0.00000 -0.08690 -0.08661 2.79359 D43 -1.26722 -0.00210 0.00000 -0.08738 -0.08739 -1.35461 D44 -1.16119 -0.00073 0.00000 -0.05563 -0.05717 -1.21837 D45 2.86022 0.00019 0.00000 -0.00623 -0.00584 2.85439 D46 0.76742 0.00115 0.00000 0.01977 0.02000 0.78742 D47 2.98659 0.00053 0.00000 -0.03709 -0.03903 2.94756 D48 0.72482 0.00145 0.00000 0.01231 0.01231 0.73713 D49 -1.36798 0.00240 0.00000 0.03831 0.03814 -1.32984 D50 0.95459 0.00113 0.00000 -0.04873 -0.05056 0.90403 D51 -1.30718 0.00205 0.00000 0.00068 0.00078 -1.30640 D52 2.88321 0.00300 0.00000 0.02667 0.02661 2.90981 D53 0.14544 0.00079 0.00000 0.10954 0.10931 0.25475 D54 2.31363 0.00069 0.00000 0.12331 0.12312 2.43675 D55 -1.93687 0.00105 0.00000 0.12734 0.12749 -1.80938 D56 -1.99445 -0.00008 0.00000 0.11606 0.11595 -1.87850 D57 0.17373 -0.00018 0.00000 0.12984 0.12976 0.30349 D58 2.20642 0.00018 0.00000 0.13386 0.13413 2.34054 D59 2.26636 -0.00041 0.00000 0.11026 0.10991 2.37627 D60 -1.84864 -0.00051 0.00000 0.12403 0.12372 -1.72492 D61 0.18405 -0.00015 0.00000 0.12806 0.12808 0.31213 D62 0.07254 -0.00126 0.00000 -0.05824 -0.05889 0.01365 D63 -3.07943 -0.00031 0.00000 -0.02725 -0.02904 -3.10848 D64 -0.01421 0.00034 0.00000 0.02123 0.02089 0.00668 D65 3.08850 0.00122 0.00000 0.05221 0.05158 3.14009 D66 0.16986 -0.00037 0.00000 0.07652 0.07695 0.24681 D67 -1.67153 0.00085 0.00000 0.13222 0.13339 -1.53814 D68 1.97719 -0.00100 0.00000 0.06040 0.06108 2.03827 D69 1.85426 -0.00045 0.00000 0.11266 0.11067 1.96493 D70 0.01287 0.00078 0.00000 0.16837 0.16711 0.17998 D71 -2.62160 -0.00107 0.00000 0.09655 0.09480 -2.52680 D72 -1.71179 -0.00138 0.00000 -0.04632 -0.04675 -1.75854 D73 2.73000 -0.00015 0.00000 0.00939 0.00970 2.73970 D74 0.09554 -0.00200 0.00000 -0.06243 -0.06261 0.03292 D75 -1.97696 0.00103 0.00000 -0.04378 -0.04548 -2.02244 D76 1.21328 0.00002 0.00000 -0.08240 -0.08386 1.12942 D77 -0.05295 0.00094 0.00000 0.02686 0.02744 -0.02551 D78 3.13729 -0.00007 0.00000 -0.01176 -0.01094 3.12635 D79 2.71136 0.00005 0.00000 -0.12368 -0.12379 2.58757 D80 -0.38158 -0.00096 0.00000 -0.16229 -0.16216 -0.54375 D81 1.85871 -0.00009 0.00000 0.04591 0.04499 1.90371 D82 -1.26992 -0.00125 0.00000 0.00757 0.00709 -1.26284 D83 -0.10837 0.00230 0.00000 0.07949 0.07858 -0.02980 D84 3.04617 0.00115 0.00000 0.04115 0.04067 3.08684 D85 -2.77959 0.00013 0.00000 0.01443 0.01355 -2.76604 D86 0.37496 -0.00102 0.00000 -0.02391 -0.02436 0.35060 Item Value Threshold Converged? Maximum Force 0.012405 0.000450 NO RMS Force 0.002068 0.000300 NO Maximum Displacement 0.258503 0.001800 NO RMS Displacement 0.071054 0.001200 NO Predicted change in Energy=-3.387576D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.577916 2.490520 -0.008756 2 6 0 1.778404 2.034320 0.548222 3 6 0 1.147876 4.683878 0.712898 4 6 0 0.245306 3.823395 0.107190 5 1 0 -0.034764 1.849596 -0.655649 6 1 0 -0.663218 4.171106 -0.405312 7 1 0 0.952027 5.770586 0.707217 8 1 0 2.159968 1.027784 0.319244 9 6 0 2.049748 4.205126 1.802495 10 1 0 3.052951 4.702384 1.702217 11 1 0 1.628463 4.542624 2.788864 12 6 0 2.237085 2.687541 1.808495 13 1 0 3.305682 2.430940 2.029607 14 1 0 1.618875 2.245064 2.641652 15 8 0 2.002563 3.409746 -2.818169 16 6 0 2.590552 4.516255 -0.825584 17 6 0 3.113064 3.218397 -0.746948 18 1 0 3.051419 5.422639 -0.410062 19 1 0 3.958279 2.890138 -0.138678 20 6 0 2.765047 2.528325 -2.011511 21 8 0 2.997545 1.432560 -2.495219 22 6 0 1.867992 4.630028 -2.130396 23 8 0 1.234633 5.512109 -2.687374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399826 0.000000 3 C 2.378331 2.728524 0.000000 4 C 1.378633 2.397017 1.386343 0.000000 5 H 1.097557 2.184264 3.362249 2.134537 0.000000 6 H 2.126509 3.381804 2.189382 1.099535 2.418063 7 H 3.378078 3.829864 1.104229 2.156627 4.266770 8 H 2.179465 1.100517 3.813963 3.395046 2.538236 9 C 2.895996 2.521750 1.493251 2.505152 3.992015 10 H 3.734377 3.174073 2.146720 3.346581 4.819950 11 H 3.625115 3.366682 2.135545 3.101901 4.677970 12 C 2.468616 1.491769 2.524297 2.855134 3.454774 13 H 3.405757 2.164344 3.386086 3.873050 4.325175 14 H 2.858060 2.110050 3.144797 3.286536 3.709867 15 O 3.281372 3.643437 3.849978 3.437555 3.355781 16 C 2.970103 2.950750 2.115736 2.617308 3.745963 17 C 2.738925 2.204727 2.853199 3.052804 3.433770 18 H 3.857018 3.744273 2.330297 3.270994 4.727735 19 H 3.406380 2.440514 3.441082 3.836351 4.158651 20 C 2.965806 2.787426 3.831978 3.537683 3.184020 21 O 3.627173 3.333310 4.927916 4.479224 3.571112 22 C 3.277674 3.731048 2.933562 2.879332 3.677793 23 O 4.090999 4.781191 3.500763 3.411761 4.376446 6 7 8 9 10 6 H 0.000000 7 H 2.530825 0.000000 8 H 4.286704 4.909563 0.000000 9 C 3.497964 2.203472 3.508230 0.000000 10 H 4.305096 2.558312 4.026502 1.124161 0.000000 11 H 3.948745 2.509723 4.328466 1.124416 1.798747 12 C 3.938740 3.517010 2.231279 1.529116 2.176356 13 H 4.970832 4.294373 2.491354 2.185562 2.308791 14 H 4.266330 4.076276 2.677336 2.175242 2.996254 15 O 3.675315 4.370988 3.942319 4.688858 4.817480 16 C 3.298906 2.570523 3.696682 2.701123 2.576477 17 C 3.909563 3.646689 2.616093 2.933246 2.864304 18 H 3.919808 2.403503 4.543272 2.716816 2.231701 19 H 4.803145 4.248537 2.629064 3.023215 2.737288 20 C 4.126937 4.603345 2.837281 4.227287 4.312911 21 O 5.026782 5.766993 2.964217 5.201517 5.321023 22 C 3.097345 3.192477 4.366022 3.959950 4.012266 23 O 3.256983 3.416127 5.477697 4.746740 4.819797 11 12 13 14 15 11 H 0.000000 12 C 2.184692 0.000000 13 H 2.801561 1.120996 0.000000 14 H 2.302291 1.127883 1.804014 0.000000 15 O 5.732555 4.688561 5.114402 5.595833 0.000000 16 C 3.740394 3.226067 3.607224 4.257251 2.353824 17 C 4.057041 2.753078 2.892481 3.829176 2.357920 18 H 3.610036 3.614678 3.868707 4.632723 3.309202 19 H 4.090141 2.606729 2.310455 3.690415 3.357750 20 C 5.328492 3.859604 4.078285 4.800612 1.417386 21 O 6.282390 4.547003 4.643895 5.380366 2.236862 22 C 4.925864 4.407307 4.920220 5.340651 1.407206 23 O 5.575319 5.403327 6.002729 6.262567 2.242042 16 17 18 19 20 16 C 0.000000 17 C 1.401298 0.000000 18 H 1.098449 2.230689 0.000000 19 H 2.233108 1.091848 2.703628 0.000000 20 C 2.321365 1.482038 3.320196 2.249937 0.000000 21 O 3.530226 2.501802 4.502390 2.932717 1.220135 22 C 1.495852 2.335987 2.233446 3.370973 2.288230 23 O 2.509283 3.543285 2.914595 4.559476 3.420808 21 22 23 21 O 0.000000 22 C 3.410687 0.000000 23 O 4.448314 1.220424 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 0.819860 -0.409840 1.513354 2 6 0 1.241244 -1.300476 0.519011 3 6 0 1.390003 1.385228 0.061072 4 6 0 0.929417 0.946638 1.292918 5 1 0 0.275357 -0.756441 2.401057 6 1 0 0.520185 1.624317 2.055976 7 1 0 1.370711 2.463767 -0.174944 8 1 0 1.002287 -2.372769 0.583999 9 6 0 2.376997 0.580385 -0.718589 10 1 0 2.137589 0.655696 -1.814376 11 1 0 3.395218 1.038809 -0.586742 12 6 0 2.412564 -0.892673 -0.309893 13 1 0 2.510033 -1.543300 -1.217536 14 1 0 3.329906 -1.076365 0.320074 15 8 0 -2.172863 -0.065784 0.212340 16 6 0 -0.306685 0.699737 -1.000855 17 6 0 -0.247683 -0.700292 -0.992180 18 1 0 0.017708 1.353216 -1.822028 19 1 0 0.263611 -1.337150 -1.716833 20 6 0 -1.435521 -1.184551 -0.249905 21 8 0 -1.905816 -2.278113 0.017816 22 6 0 -1.516449 1.102031 -0.218422 23 8 0 -2.021958 2.168035 0.093880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2603893 0.8522299 0.6464203 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.3604347466 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.479378000168E-01 A.U. after 15 cycles Convg = 0.7483D-08 -V/T = 0.9990 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 0.009378913 -0.024986633 0.000013867 2 6 -0.005360848 0.008910041 -0.002708018 3 6 0.002376504 0.008658900 0.004837418 4 6 -0.011992244 0.007799571 0.000050298 5 1 0.000356059 -0.004493834 -0.001352189 6 1 -0.000036895 0.005969969 -0.000337194 7 1 0.001370761 -0.000154975 -0.001534141 8 1 0.000409256 0.000844842 0.000246738 9 6 0.002632079 -0.004375931 -0.001299694 10 1 -0.000227613 0.000240545 0.000804474 11 1 -0.000816256 -0.001699179 -0.000357868 12 6 -0.001171722 0.002071230 0.001187069 13 1 -0.000025625 0.000655606 -0.000941286 14 1 0.001073191 0.000580738 0.000354314 15 8 0.000262214 -0.001013272 0.000344196 16 6 0.002485401 0.016476432 0.001985906 17 6 -0.000292816 -0.010175300 0.000773629 18 1 0.000329304 -0.001515001 0.000086831 19 1 0.000282558 0.000394480 -0.000329598 20 6 -0.002453257 0.003053602 -0.004211690 21 8 -0.000548692 -0.000610147 0.000267634 22 6 0.000748847 -0.005006001 0.002039937 23 8 0.001220879 -0.001625683 0.000079366 ------------------------------------------------------------------- Cartesian Forces: Max 0.024986633 RMS 0.004962578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020630988 RMS 0.002440519 Search for a saddle point. Step number 21 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 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05776 -0.00248 0.00541 0.00678 0.00752 Eigenvalues --- 0.00906 0.01199 0.01909 0.02018 0.02243 Eigenvalues --- 0.02422 0.02900 0.02992 0.03185 0.03432 Eigenvalues --- 0.03658 0.03710 0.03778 0.03844 0.04012 Eigenvalues --- 0.04305 0.04343 0.04726 0.05125 0.05585 Eigenvalues --- 0.05833 0.06766 0.06894 0.07188 0.07367 Eigenvalues --- 0.07398 0.09237 0.10090 0.11077 0.12570 Eigenvalues --- 0.14449 0.16098 0.16695 0.18254 0.23348 Eigenvalues --- 0.26957 0.27654 0.29289 0.31145 0.31189 Eigenvalues --- 0.31967 0.32197 0.32258 0.32323 0.32487 Eigenvalues --- 0.32829 0.33067 0.34898 0.36470 0.36996 Eigenvalues --- 0.38502 0.41311 0.41512 0.42592 0.52518 Eigenvalues --- 0.56375 1.11609 1.12735 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D73 D37 1 0.64045 0.45767 -0.14923 0.14120 -0.13569 D32 D85 D86 D31 D36 1 0.13324 -0.13287 -0.12402 0.12128 -0.12032 RFO step: Lambda0=3.303789496D-05 Lambda=-5.50161108D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.942 Iteration 1 RMS(Cart)= 0.06308285 RMS(Int)= 0.00280759 Iteration 2 RMS(Cart)= 0.00317512 RMS(Int)= 0.00071212 Iteration 3 RMS(Cart)= 0.00000463 RMS(Int)= 0.00071210 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64529 -0.00661 0.00000 -0.01658 -0.01604 2.62925 R2 2.60524 0.02063 0.00000 0.08963 0.09022 2.69546 R3 2.07408 0.00322 0.00000 0.00320 0.00320 2.07728 R4 2.07967 -0.00068 0.00000 0.00212 0.00212 2.08180 R5 2.81903 0.00127 0.00000 -0.00772 -0.00767 2.81136 R6 4.16633 -0.00115 0.00000 0.00402 0.00427 4.17060 R7 2.61981 0.00852 0.00000 0.03601 0.03585 2.65566 R8 2.08669 -0.00039 0.00000 -0.00292 -0.00292 2.08377 R9 2.82184 0.00093 0.00000 0.00198 0.00180 2.82364 R10 3.99816 0.00123 0.00000 -0.05425 -0.05500 3.94316 R11 2.07782 0.00208 0.00000 0.00074 0.00074 2.07856 R12 2.12436 -0.00017 0.00000 0.00013 0.00013 2.12449 R13 2.12484 -0.00052 0.00000 -0.00196 -0.00196 2.12288 R14 2.88961 -0.00219 0.00000 -0.02619 -0.02580 2.86382 R15 2.11838 -0.00036 0.00000 -0.00322 -0.00322 2.11516 R16 2.13139 -0.00055 0.00000 0.00003 0.00003 2.13142 R17 2.67847 -0.00242 0.00000 -0.01762 -0.01788 2.66059 R18 2.65923 0.00024 0.00000 -0.01211 -0.01251 2.64672 R19 2.64807 0.00602 0.00000 0.05812 0.05800 2.70607 R20 2.07577 -0.00108 0.00000 -0.00688 -0.00688 2.06889 R21 2.82675 -0.00170 0.00000 -0.00318 -0.00321 2.82354 R22 2.06329 -0.00008 0.00000 -0.00613 -0.00613 2.05717 R23 2.80065 0.00189 0.00000 0.00074 0.00099 2.80164 R24 2.30572 0.00034 0.00000 0.00128 0.00128 2.30700 R25 2.30627 -0.00184 0.00000 -0.00157 -0.00157 2.30469 A1 2.08119 -0.00284 0.00000 -0.05269 -0.05281 2.02838 A2 2.12109 -0.00217 0.00000 -0.03019 -0.03059 2.09050 A3 2.07084 0.00496 0.00000 0.08778 0.08786 2.15870 A4 2.10903 -0.00331 0.00000 -0.01359 -0.01247 2.09656 A5 2.04556 0.00313 0.00000 0.02724 0.02491 2.07047 A6 1.68141 0.00360 0.00000 0.04389 0.04409 1.72551 A7 2.05970 0.00008 0.00000 -0.01202 -0.01102 2.04868 A8 1.73056 -0.00043 0.00000 -0.06892 -0.06947 1.66109 A9 1.64585 -0.00285 0.00000 0.02376 0.02269 1.66854 A10 2.08647 -0.00023 0.00000 -0.02607 -0.02585 2.06061 A11 2.10949 -0.00123 0.00000 0.01402 0.01293 2.12242 A12 1.64793 0.00157 0.00000 0.03900 0.03907 1.68700 A13 2.01130 0.00174 0.00000 0.00109 0.00173 2.01303 A14 1.76723 -0.00016 0.00000 -0.00175 -0.00167 1.76555 A15 1.66430 -0.00227 0.00000 -0.01085 -0.01128 1.65301 A16 2.07118 -0.00292 0.00000 -0.02108 -0.02150 2.04968 A17 2.05543 0.00708 0.00000 0.13081 0.13103 2.18647 A18 2.14756 -0.00428 0.00000 -0.10869 -0.10840 2.03916 A19 1.90930 -0.00070 0.00000 -0.00118 -0.00119 1.90811 A20 1.89397 0.00007 0.00000 0.01107 0.01248 1.90645 A21 1.97692 0.00178 0.00000 -0.00792 -0.01028 1.96664 A22 1.85442 0.00050 0.00000 0.00135 0.00099 1.85541 A23 1.90712 -0.00048 0.00000 0.00491 0.00617 1.91329 A24 1.91809 -0.00123 0.00000 -0.00765 -0.00747 1.91061 A25 1.97534 0.00198 0.00000 -0.02315 -0.02513 1.95020 A26 1.93853 -0.00049 0.00000 0.01212 0.01356 1.95210 A27 1.85849 -0.00020 0.00000 -0.00034 -0.00082 1.85767 A28 1.92276 -0.00140 0.00000 0.01597 0.01635 1.93910 A29 1.90191 -0.00028 0.00000 -0.00756 -0.00691 1.89500 A30 1.86188 0.00036 0.00000 0.00335 0.00308 1.86497 A31 1.88867 0.00035 0.00000 -0.00005 -0.00067 1.88800 A32 1.86171 -0.00064 0.00000 -0.01539 -0.01572 1.84599 A33 1.51641 0.00030 0.00000 0.07374 0.07443 1.59084 A34 1.87433 0.00114 0.00000 -0.00856 -0.00914 1.86518 A35 2.19761 0.00039 0.00000 -0.03432 -0.03505 2.16256 A36 1.87498 -0.00289 0.00000 -0.01388 -0.01353 1.86145 A37 2.05995 0.00234 0.00000 0.01747 0.01604 2.07598 A38 1.88038 0.00129 0.00000 -0.02031 -0.02087 1.85950 A39 1.55068 -0.00032 0.00000 0.00999 0.01049 1.56117 A40 1.68004 -0.00024 0.00000 -0.04691 -0.04715 1.63289 A41 2.21225 -0.00166 0.00000 -0.01534 -0.01623 2.19602 A42 1.87110 0.00018 0.00000 -0.01629 -0.01716 1.85394 A43 2.11431 0.00125 0.00000 0.05787 0.05779 2.17209 A44 1.89903 -0.00019 0.00000 0.01634 0.01655 1.91558 A45 2.02124 0.00019 0.00000 -0.01154 -0.01166 2.00958 A46 2.36268 0.00001 0.00000 -0.00462 -0.00474 2.35794 A47 1.89039 0.00253 0.00000 0.01440 0.01412 1.90451 A48 2.04130 -0.00210 0.00000 -0.01663 -0.01659 2.02471 A49 2.35146 -0.00043 0.00000 0.00241 0.00245 2.35390 D1 -2.94646 -0.00044 0.00000 0.04087 0.03992 -2.90654 D2 0.59303 -0.00025 0.00000 0.03877 0.03827 0.63130 D3 -1.12016 0.00048 0.00000 -0.01686 -0.01830 -1.13846 D4 0.04107 -0.00040 0.00000 0.08572 0.08455 0.12563 D5 -2.70262 -0.00021 0.00000 0.08362 0.08290 -2.61972 D6 1.86737 0.00052 0.00000 0.02799 0.02633 1.89370 D7 0.05847 0.00016 0.00000 0.04271 0.04240 0.10086 D8 3.06058 -0.00115 0.00000 0.04182 0.04257 3.10315 D9 -2.93352 0.00073 0.00000 0.00920 0.00696 -2.92656 D10 0.06860 -0.00058 0.00000 0.00830 0.00713 0.07572 D11 -0.72866 -0.00213 0.00000 -0.13942 -0.14021 -0.86887 D12 -2.90211 -0.00139 0.00000 -0.15250 -0.15316 -3.05527 D13 1.36054 -0.00145 0.00000 -0.16253 -0.16344 1.19710 D14 2.79932 -0.00113 0.00000 -0.14075 -0.14118 2.65814 D15 0.62587 -0.00039 0.00000 -0.15383 -0.15413 0.47175 D16 -1.39467 -0.00045 0.00000 -0.16385 -0.16440 -1.55907 D17 1.00599 0.00095 0.00000 -0.07250 -0.07206 0.93393 D18 -1.16746 0.00169 0.00000 -0.08558 -0.08501 -1.25247 D19 3.09518 0.00163 0.00000 -0.09561 -0.09528 2.99990 D20 0.77307 0.00451 0.00000 0.01111 0.01170 0.78477 D21 3.01506 0.00290 0.00000 -0.00608 -0.00631 3.00875 D22 -1.15265 0.00411 0.00000 0.05133 0.05094 -1.10171 D23 2.91469 0.00191 0.00000 -0.00771 -0.00742 2.90727 D24 -1.12651 0.00030 0.00000 -0.02491 -0.02543 -1.15193 D25 0.98897 0.00151 0.00000 0.03251 0.03182 1.02079 D26 -1.28656 0.00128 0.00000 -0.02685 -0.02601 -1.31257 D27 0.95543 -0.00033 0.00000 -0.04404 -0.04402 0.91141 D28 3.07091 0.00088 0.00000 0.01337 0.01323 3.08414 D29 3.01553 -0.00044 0.00000 0.00149 0.00104 3.01657 D30 0.02123 -0.00001 0.00000 -0.01828 -0.01887 0.00236 D31 -0.55414 0.00075 0.00000 -0.02774 -0.02757 -0.58171 D32 2.73475 0.00117 0.00000 -0.04751 -0.04747 2.68727 D33 1.17257 -0.00116 0.00000 -0.01403 -0.01376 1.15881 D34 -1.82173 -0.00074 0.00000 -0.03380 -0.03366 -1.85540 D35 2.49496 0.00023 0.00000 -0.05548 -0.05614 2.43883 D36 -1.77207 0.00048 0.00000 -0.04841 -0.04869 -1.82077 D37 0.36292 0.00014 0.00000 -0.05550 -0.05619 0.30673 D38 -1.05733 0.00095 0.00000 -0.09003 -0.09053 -1.14786 D39 0.95882 0.00120 0.00000 -0.08297 -0.08308 0.87574 D40 3.09381 0.00086 0.00000 -0.09005 -0.09058 3.00323 D41 0.77744 0.00000 0.00000 -0.09734 -0.09782 0.67962 D42 2.79359 0.00025 0.00000 -0.09027 -0.09037 2.70321 D43 -1.35461 -0.00009 0.00000 -0.09736 -0.09787 -1.45248 D44 -1.21837 0.00092 0.00000 -0.04092 -0.04099 -1.25936 D45 2.85439 0.00051 0.00000 -0.02685 -0.02674 2.82764 D46 0.78742 -0.00217 0.00000 -0.06841 -0.06798 0.71944 D47 2.94756 0.00075 0.00000 -0.02432 -0.02485 2.92271 D48 0.73713 0.00034 0.00000 -0.01025 -0.01061 0.72653 D49 -1.32984 -0.00234 0.00000 -0.05181 -0.05184 -1.38167 D50 0.90403 -0.00041 0.00000 -0.02214 -0.02329 0.88073 D51 -1.30640 -0.00082 0.00000 -0.00807 -0.00905 -1.31545 D52 2.90981 -0.00351 0.00000 -0.04964 -0.05028 2.85953 D53 0.25475 -0.00031 0.00000 0.11878 0.11747 0.37222 D54 2.43675 -0.00056 0.00000 0.12992 0.12904 2.56579 D55 -1.80938 -0.00110 0.00000 0.13865 0.13803 -1.67135 D56 -1.87850 -0.00027 0.00000 0.12214 0.12155 -1.75695 D57 0.30349 -0.00053 0.00000 0.13328 0.13313 0.43662 D58 2.34054 -0.00106 0.00000 0.14200 0.14212 2.48266 D59 2.37627 0.00011 0.00000 0.12203 0.12109 2.49736 D60 -1.72492 -0.00015 0.00000 0.13316 0.13266 -1.59226 D61 0.31213 -0.00068 0.00000 0.14189 0.14165 0.45378 D62 0.01365 0.00036 0.00000 -0.04752 -0.04760 -0.03396 D63 -3.10848 0.00018 0.00000 -0.05529 -0.05562 3.11909 D64 0.00668 -0.00002 0.00000 0.04189 0.04191 0.04859 D65 3.14009 -0.00006 0.00000 0.06050 0.06011 -3.08299 D66 0.24681 -0.00022 0.00000 0.03315 0.03273 0.27953 D67 -1.53814 -0.00006 0.00000 0.04421 0.04348 -1.49467 D68 2.03827 0.00008 0.00000 -0.03374 -0.03350 2.00477 D69 1.96493 -0.00018 0.00000 0.10307 0.10196 2.06689 D70 0.17998 -0.00002 0.00000 0.11412 0.11271 0.29269 D71 -2.52680 0.00012 0.00000 0.03617 0.03574 -2.49105 D72 -1.75854 0.00015 0.00000 0.05707 0.05668 -1.70186 D73 2.73970 0.00031 0.00000 0.06812 0.06743 2.80713 D74 0.03292 0.00045 0.00000 -0.00983 -0.00954 0.02338 D75 -2.02244 0.00133 0.00000 0.00910 0.00905 -2.01339 D76 1.12942 0.00138 0.00000 -0.01414 -0.01392 1.11550 D77 -0.02551 -0.00027 0.00000 -0.01960 -0.01963 -0.04514 D78 3.12635 -0.00021 0.00000 -0.04284 -0.04260 3.08375 D79 2.58757 -0.00054 0.00000 -0.08037 -0.08139 2.50619 D80 -0.54375 -0.00048 0.00000 -0.10361 -0.10436 -0.64811 D81 1.90371 0.00080 0.00000 -0.00775 -0.00691 1.89680 D82 -1.26284 0.00103 0.00000 0.00220 0.00336 -1.25948 D83 -0.02980 -0.00053 0.00000 0.03536 0.03515 0.00536 D84 3.08684 -0.00030 0.00000 0.04531 0.04542 3.13227 D85 -2.76604 0.00045 0.00000 -0.01674 -0.01859 -2.78463 D86 0.35060 0.00068 0.00000 -0.00679 -0.00832 0.34228 Item Value Threshold Converged? Maximum Force 0.020631 0.000450 NO RMS Force 0.002441 0.000300 NO Maximum Displacement 0.276077 0.001800 NO RMS Displacement 0.063229 0.001200 NO Predicted change in Energy=-3.947784D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.576867 2.446124 -0.052219 2 6 0 1.783344 2.056562 0.520909 3 6 0 1.164125 4.669685 0.701217 4 6 0 0.219938 3.818463 0.102185 5 1 0 0.012601 1.735501 -0.672676 6 1 0 -0.679340 4.292107 -0.318292 7 1 0 0.950802 5.751417 0.717345 8 1 0 2.231080 1.084460 0.259834 9 6 0 2.089489 4.184402 1.769324 10 1 0 3.110077 4.626940 1.606682 11 1 0 1.736097 4.564275 2.765711 12 6 0 2.191048 2.672948 1.812080 13 1 0 3.215102 2.346539 2.124464 14 1 0 1.472781 2.286473 2.591109 15 8 0 2.013937 3.404841 -2.795254 16 6 0 2.587430 4.561415 -0.820788 17 6 0 3.155126 3.249890 -0.730082 18 1 0 3.080899 5.467198 -0.453840 19 1 0 3.981599 2.956575 -0.085122 20 6 0 2.775605 2.546995 -1.979040 21 8 0 2.980905 1.436605 -2.443007 22 6 0 1.843126 4.617246 -2.115157 23 8 0 1.144778 5.448400 -2.670941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391338 0.000000 3 C 2.420074 2.691534 0.000000 4 C 1.426377 2.392460 1.405314 0.000000 5 H 1.099249 2.159457 3.438463 2.232068 0.000000 6 H 2.248667 3.430267 2.140171 1.099928 2.672190 7 H 3.414237 3.792580 1.102683 2.156130 4.352006 8 H 2.165162 1.101640 3.766570 3.397693 2.493006 9 C 2.937286 2.485954 1.494205 2.531498 4.034097 10 H 3.731630 3.089655 2.146723 3.357089 4.811470 11 H 3.710944 3.366006 2.144854 3.154259 4.774402 12 C 2.476416 1.487708 2.505104 2.849775 3.434887 13 H 3.421717 2.169195 3.410153 3.902202 4.295739 14 H 2.795591 2.105952 3.057231 3.179835 3.617732 15 O 3.241689 3.587195 3.814095 3.432880 3.361157 16 C 3.017866 2.953133 2.086628 2.647428 3.825895 17 C 2.784413 2.206988 2.833464 3.103428 3.488858 18 H 3.944409 3.777066 2.375754 3.348521 4.836105 19 H 3.442941 2.451453 3.389872 3.863680 4.193946 20 C 2.925280 2.734018 3.779743 3.532642 3.162167 21 O 3.537569 3.256271 4.862061 4.446817 3.469040 22 C 3.251599 3.675530 2.897543 2.861712 3.706215 23 O 4.024163 4.701089 3.460957 3.346976 4.365834 6 7 8 9 10 6 H 0.000000 7 H 2.420639 0.000000 8 H 4.369642 4.860958 0.000000 9 C 3.469316 2.204269 3.450833 0.000000 10 H 4.263487 2.591879 3.890476 1.124230 0.000000 11 H 3.926766 2.494353 4.316659 1.123378 1.798637 12 C 3.924193 3.494800 2.221343 1.515466 2.169076 13 H 4.991891 4.324377 2.457232 2.184232 2.340803 14 H 4.137488 3.973574 2.730329 2.158192 3.021195 15 O 3.765146 4.356033 3.842510 4.631284 4.698094 16 C 3.316145 2.541753 3.658408 2.664350 2.483961 17 C 3.994861 3.634793 2.553994 2.873312 2.712703 18 H 3.941905 2.447400 4.521053 2.751530 2.225452 19 H 4.854108 4.200098 2.586141 2.920036 2.532167 20 C 4.211905 4.568229 2.729116 4.147540 4.158779 21 O 5.105457 5.720729 2.826941 5.107713 5.157024 22 C 3.114045 3.178939 4.274538 3.916278 3.931582 23 O 3.193646 3.407334 5.367818 4.712337 4.778624 11 12 13 14 15 11 H 0.000000 12 C 2.166451 0.000000 13 H 2.741716 1.119292 0.000000 14 H 2.299610 1.127899 1.804730 0.000000 15 O 5.687338 4.668465 5.173628 5.527793 0.000000 16 C 3.686157 3.264264 3.738202 4.249570 2.359041 17 C 3.995224 2.779370 2.994674 3.845616 2.364584 18 H 3.604063 3.705950 4.050207 4.687726 3.297567 19 H 3.969160 2.624099 2.417008 3.728997 3.378972 20 C 5.259530 3.837989 4.131838 4.759357 1.407922 21 O 6.201823 4.500909 4.663112 5.323442 2.221048 22 C 4.882329 4.395968 5.001281 5.264845 1.400584 23 O 5.539722 5.375434 6.074841 6.147726 2.224191 16 17 18 19 20 16 C 0.000000 17 C 1.431992 0.000000 18 H 1.094809 2.235682 0.000000 19 H 2.249538 1.088607 2.692665 0.000000 20 C 2.331276 1.482564 3.308629 2.282346 0.000000 21 O 3.542718 2.500494 4.495827 2.978476 1.220810 22 C 1.494154 2.347219 2.239302 3.384071 2.274640 23 O 2.508198 3.555542 2.943544 4.576375 3.399482 21 22 23 21 O 0.000000 22 C 3.393892 0.000000 23 O 4.417897 1.219591 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 0.768291 -0.420270 1.540096 2 6 0 1.217028 -1.260967 0.526348 3 6 0 1.357936 1.381815 0.036245 4 6 0 0.905155 0.979832 1.304435 5 1 0 0.245494 -0.843972 2.409296 6 1 0 0.569769 1.774612 1.986843 7 1 0 1.353319 2.459151 -0.198780 8 1 0 0.947454 -2.329088 0.533993 9 6 0 2.333780 0.561471 -0.743121 10 1 0 2.038688 0.563373 -1.827930 11 1 0 3.347152 1.043489 -0.691046 12 6 0 2.427254 -0.866248 -0.243604 13 1 0 2.635144 -1.574713 -1.084837 14 1 0 3.297772 -0.941080 0.469667 15 8 0 -2.156854 -0.092064 0.182024 16 6 0 -0.309371 0.727774 -1.034425 17 6 0 -0.229239 -0.701941 -1.044193 18 1 0 -0.038312 1.360466 -1.885796 19 1 0 0.329769 -1.303883 -1.758505 20 6 0 -1.397167 -1.187540 -0.270802 21 8 0 -1.835043 -2.284862 0.036652 22 6 0 -1.512534 1.083671 -0.223109 23 8 0 -2.019735 2.127684 0.151308 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2588595 0.8646115 0.6595553 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.3704874100 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.445642037770E-01 A.U. after 15 cycles Convg = 0.5802D-08 -V/T = 0.9991 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 -0.012411784 0.035509541 0.004860725 2 6 0.009965837 -0.002889505 -0.004052931 3 6 -0.000140235 -0.003318549 -0.005001201 4 6 0.011634600 -0.026922098 0.001690460 5 1 -0.002080829 0.005228326 -0.001545217 6 1 -0.000473209 -0.008115957 -0.004199739 7 1 0.001537375 0.001186432 -0.000933939 8 1 -0.000721015 -0.001557193 0.001382969 9 6 0.001348846 0.003450219 0.000933542 10 1 0.000210556 0.000760023 0.001837562 11 1 -0.001494404 -0.000081034 -0.000005141 12 6 -0.002682414 -0.001266141 0.001274590 13 1 0.000903000 0.000836267 -0.001621481 14 1 0.001338159 -0.000858705 0.001255136 15 8 -0.002117011 -0.001775831 -0.001362174 16 6 0.007453231 -0.010278250 0.004644653 17 6 -0.020860754 0.011239891 -0.001593246 18 1 -0.001010839 0.000915043 0.001250628 19 1 0.001740671 -0.000852378 -0.003015291 20 6 0.006751842 -0.002060921 0.000884433 21 8 0.001217767 -0.003598842 0.000409563 22 6 0.000299633 0.000886952 0.003773997 23 8 -0.000409025 0.003562711 -0.000867900 ------------------------------------------------------------------- Cartesian Forces: Max 0.035509541 RMS 0.007117114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034137409 RMS 0.003531124 Search for a saddle point. Step number 22 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 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05921 -0.00810 0.00543 0.00725 0.00751 Eigenvalues --- 0.00907 0.01202 0.01919 0.02043 0.02248 Eigenvalues --- 0.02457 0.03049 0.03167 0.03302 0.03506 Eigenvalues --- 0.03671 0.03713 0.03779 0.03869 0.04117 Eigenvalues --- 0.04321 0.04406 0.04732 0.05151 0.05622 Eigenvalues --- 0.05866 0.06796 0.07062 0.07196 0.07380 Eigenvalues --- 0.07634 0.09242 0.10272 0.11108 0.12571 Eigenvalues --- 0.14478 0.16062 0.16716 0.18129 0.23637 Eigenvalues --- 0.26937 0.28892 0.29317 0.31078 0.31197 Eigenvalues --- 0.32067 0.32202 0.32302 0.32323 0.32816 Eigenvalues --- 0.33011 0.33195 0.34970 0.36583 0.36971 Eigenvalues --- 0.38644 0.41231 0.41669 0.42562 0.52644 Eigenvalues --- 0.56429 1.11606 1.12754 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D32 D85 1 0.64429 0.45152 -0.16484 0.13881 -0.12625 D31 D73 D79 D71 D86 1 0.12363 0.12345 0.12317 -0.12207 -0.12048 RFO step: Lambda0=7.475326035D-04 Lambda=-9.81252658D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.755 Iteration 1 RMS(Cart)= 0.04982965 RMS(Int)= 0.00215060 Iteration 2 RMS(Cart)= 0.00235821 RMS(Int)= 0.00052856 Iteration 3 RMS(Cart)= 0.00000313 RMS(Int)= 0.00052855 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62925 0.00608 0.00000 0.00182 0.00151 2.63076 R2 2.69546 -0.03414 0.00000 -0.08377 -0.08399 2.61147 R3 2.07728 -0.00144 0.00000 0.00131 0.00131 2.07859 R4 2.08180 0.00075 0.00000 -0.00211 -0.00211 2.07968 R5 2.81136 0.00057 0.00000 0.00910 0.00895 2.82031 R6 4.17060 -0.00429 0.00000 -0.05138 -0.05108 4.11953 R7 2.65566 0.00048 0.00000 -0.00687 -0.00674 2.64892 R8 2.08377 0.00085 0.00000 -0.00414 -0.00414 2.07963 R9 2.82364 0.00004 0.00000 0.00527 0.00542 2.82905 R10 3.94316 -0.00423 0.00000 0.11617 0.11615 4.05930 R11 2.07856 -0.00150 0.00000 0.00133 0.00133 2.07989 R12 2.12449 0.00022 0.00000 -0.00055 -0.00055 2.12393 R13 2.12288 0.00044 0.00000 0.00035 0.00035 2.12322 R14 2.86382 -0.00030 0.00000 0.02365 0.02330 2.88712 R15 2.11516 0.00013 0.00000 -0.00301 -0.00301 2.11215 R16 2.13142 0.00031 0.00000 0.00109 0.00109 2.13251 R17 2.66059 0.00124 0.00000 0.00146 0.00162 2.66220 R18 2.64672 0.00306 0.00000 0.02129 0.02121 2.66793 R19 2.70607 -0.01064 0.00000 -0.05703 -0.05670 2.64937 R20 2.06889 0.00072 0.00000 -0.00824 -0.00824 2.06065 R21 2.82354 -0.00071 0.00000 0.00646 0.00624 2.82978 R22 2.05717 -0.00024 0.00000 0.00714 0.00714 2.06431 R23 2.80164 -0.00071 0.00000 -0.00548 -0.00530 2.79634 R24 2.30700 0.00332 0.00000 0.00199 0.00199 2.30899 R25 2.30469 0.00306 0.00000 0.00154 0.00154 2.30624 A1 2.02838 0.00362 0.00000 0.01132 0.01071 2.03909 A2 2.09050 0.00370 0.00000 0.07329 0.07359 2.16408 A3 2.15870 -0.00740 0.00000 -0.08254 -0.08245 2.07626 A4 2.09656 0.00326 0.00000 0.02275 0.02266 2.11922 A5 2.07047 -0.00277 0.00000 -0.04508 -0.04553 2.02494 A6 1.72551 -0.00375 0.00000 -0.00653 -0.00567 1.71984 A7 2.04868 -0.00065 0.00000 0.01901 0.01961 2.06829 A8 1.66109 0.00032 0.00000 -0.01851 -0.01863 1.64246 A9 1.66854 0.00395 0.00000 0.03506 0.03469 1.70323 A10 2.06061 0.00228 0.00000 0.02063 0.02031 2.08092 A11 2.12242 -0.00017 0.00000 -0.01641 -0.01696 2.10546 A12 1.68700 -0.00250 0.00000 -0.00100 -0.00138 1.68561 A13 2.01303 -0.00192 0.00000 0.01502 0.01498 2.02801 A14 1.76555 -0.00077 0.00000 -0.00516 -0.00448 1.76108 A15 1.65301 0.00283 0.00000 -0.03898 -0.03994 1.61307 A16 2.04968 0.00403 0.00000 0.03253 0.03236 2.08203 A17 2.18647 -0.01114 0.00000 -0.12215 -0.12210 2.06436 A18 2.03916 0.00702 0.00000 0.09011 0.09021 2.12937 A19 1.90811 0.00100 0.00000 0.00734 0.00802 1.91612 A20 1.90645 0.00081 0.00000 0.00823 0.00879 1.91523 A21 1.96664 -0.00310 0.00000 -0.01600 -0.01806 1.94858 A22 1.85541 -0.00065 0.00000 -0.00540 -0.00576 1.84964 A23 1.91329 0.00106 0.00000 0.00478 0.00521 1.91851 A24 1.91061 0.00103 0.00000 0.00169 0.00256 1.91318 A25 1.95020 -0.00198 0.00000 -0.01039 -0.01287 1.93733 A26 1.95210 0.00076 0.00000 0.01153 0.01231 1.96441 A27 1.85767 0.00049 0.00000 -0.00704 -0.00647 1.85121 A28 1.93910 0.00040 0.00000 0.00738 0.00844 1.94755 A29 1.89500 0.00075 0.00000 -0.00678 -0.00653 1.88847 A30 1.86497 -0.00033 0.00000 0.00474 0.00441 1.86937 A31 1.88800 -0.00265 0.00000 -0.00555 -0.00584 1.88215 A32 1.84599 0.00068 0.00000 -0.03344 -0.03399 1.81200 A33 1.59084 0.00017 0.00000 0.00963 0.01022 1.60106 A34 1.86518 -0.00170 0.00000 -0.01251 -0.01323 1.85196 A35 2.16256 0.00161 0.00000 0.04309 0.04298 2.20554 A36 1.86145 -0.00011 0.00000 -0.02754 -0.02820 1.83325 A37 2.07598 -0.00102 0.00000 0.00861 0.00858 2.08456 A38 1.85950 -0.00035 0.00000 0.05258 0.05267 1.91217 A39 1.56117 0.00055 0.00000 -0.03074 -0.03091 1.53026 A40 1.63289 -0.00035 0.00000 -0.01043 -0.01274 1.62015 A41 2.19602 0.00011 0.00000 -0.00744 -0.00745 2.18857 A42 1.85394 0.00396 0.00000 0.05160 0.05171 1.90565 A43 2.17209 -0.00427 0.00000 -0.04911 -0.04938 2.12271 A44 1.91558 -0.00164 0.00000 -0.02930 -0.02928 1.88630 A45 2.00958 0.00296 0.00000 0.03005 0.02998 2.03956 A46 2.35794 -0.00130 0.00000 -0.00056 -0.00062 2.35732 A47 1.90451 0.00045 0.00000 0.00917 0.00867 1.91318 A48 2.02471 0.00152 0.00000 -0.00121 -0.00096 2.02375 A49 2.35390 -0.00196 0.00000 -0.00798 -0.00773 2.34617 D1 -2.90654 0.00045 0.00000 0.01589 0.01594 -2.89060 D2 0.63130 0.00106 0.00000 0.02116 0.02096 0.65226 D3 -1.13846 -0.00061 0.00000 -0.00391 -0.00383 -1.14229 D4 0.12563 -0.00078 0.00000 0.03042 0.03110 0.15672 D5 -2.61972 -0.00017 0.00000 0.03569 0.03611 -2.58361 D6 1.89370 -0.00183 0.00000 0.01062 0.01133 1.90503 D7 0.10086 -0.00045 0.00000 0.01160 0.01156 0.11242 D8 3.10315 -0.00059 0.00000 0.02387 0.02296 3.12611 D9 -2.92656 0.00002 0.00000 -0.01468 -0.01329 -2.93985 D10 0.07572 -0.00011 0.00000 -0.00241 -0.00188 0.07384 D11 -0.86887 0.00137 0.00000 -0.08309 -0.08250 -0.95138 D12 -3.05527 0.00179 0.00000 -0.09374 -0.09317 3.13474 D13 1.19710 0.00149 0.00000 -0.10133 -0.10111 1.09599 D14 2.65814 0.00107 0.00000 -0.07935 -0.07891 2.57923 D15 0.47175 0.00148 0.00000 -0.09000 -0.08958 0.38217 D16 -1.55907 0.00118 0.00000 -0.09759 -0.09751 -1.65658 D17 0.93393 -0.00131 0.00000 -0.08056 -0.08065 0.85327 D18 -1.25247 -0.00090 0.00000 -0.09121 -0.09132 -1.34379 D19 2.99990 -0.00120 0.00000 -0.09880 -0.09925 2.90064 D20 0.78477 -0.00217 0.00000 -0.01049 -0.00997 0.77480 D21 3.00875 -0.00192 0.00000 -0.01838 -0.01867 2.99008 D22 -1.10171 -0.00618 0.00000 -0.07004 -0.06978 -1.17149 D23 2.90727 0.00052 0.00000 0.00725 0.00796 2.91523 D24 -1.15193 0.00076 0.00000 -0.00064 -0.00074 -1.15267 D25 1.02079 -0.00349 0.00000 -0.05230 -0.05185 0.96894 D26 -1.31257 0.00052 0.00000 0.02906 0.03007 -1.28250 D27 0.91141 0.00076 0.00000 0.02118 0.02138 0.93279 D28 3.08414 -0.00349 0.00000 -0.03049 -0.02973 3.05440 D29 3.01657 -0.00125 0.00000 -0.03239 -0.03221 2.98436 D30 0.00236 0.00034 0.00000 -0.02668 -0.02674 -0.02438 D31 -0.58171 -0.00124 0.00000 0.01937 0.01986 -0.56185 D32 2.68727 0.00035 0.00000 0.02507 0.02533 2.71260 D33 1.15881 0.00049 0.00000 -0.03154 -0.03185 1.12696 D34 -1.85540 0.00208 0.00000 -0.02584 -0.02638 -1.88178 D35 2.43883 -0.00052 0.00000 -0.09394 -0.09403 2.34479 D36 -1.82077 -0.00029 0.00000 -0.09171 -0.09143 -1.91219 D37 0.30673 -0.00048 0.00000 -0.09445 -0.09411 0.21261 D38 -1.14786 0.00050 0.00000 -0.04184 -0.04184 -1.18969 D39 0.87574 0.00073 0.00000 -0.03961 -0.03923 0.83650 D40 3.00323 0.00054 0.00000 -0.04235 -0.04192 2.96131 D41 0.67962 0.00068 0.00000 -0.06442 -0.06461 0.61501 D42 2.70321 0.00090 0.00000 -0.06219 -0.06200 2.64121 D43 -1.45248 0.00071 0.00000 -0.06494 -0.06469 -1.51717 D44 -1.25936 0.00323 0.00000 0.05280 0.05217 -1.20718 D45 2.82764 0.00130 0.00000 0.01111 0.01089 2.83853 D46 0.71944 0.00266 0.00000 0.00098 0.00083 0.72027 D47 2.92271 0.00177 0.00000 0.03273 0.03240 2.95511 D48 0.72653 -0.00016 0.00000 -0.00896 -0.00889 0.71764 D49 -1.38167 0.00121 0.00000 -0.01909 -0.01895 -1.40062 D50 0.88073 0.00317 0.00000 0.02841 0.02770 0.90844 D51 -1.31545 0.00123 0.00000 -0.01328 -0.01358 -1.32903 D52 2.85953 0.00260 0.00000 -0.02342 -0.02364 2.83589 D53 0.37222 -0.00073 0.00000 0.11495 0.11486 0.48708 D54 2.56579 -0.00093 0.00000 0.12790 0.12772 2.69350 D55 -1.67135 -0.00064 0.00000 0.13381 0.13396 -1.53740 D56 -1.75695 -0.00065 0.00000 0.11304 0.11322 -1.64373 D57 0.43662 -0.00085 0.00000 0.12600 0.12608 0.56270 D58 2.48266 -0.00056 0.00000 0.13190 0.13232 2.61498 D59 2.49736 -0.00106 0.00000 0.11586 0.11572 2.61308 D60 -1.59226 -0.00125 0.00000 0.12882 0.12858 -1.46369 D61 0.45378 -0.00097 0.00000 0.13472 0.13482 0.58860 D62 -0.03396 0.00074 0.00000 0.00822 0.00771 -0.02624 D63 3.11909 0.00003 0.00000 -0.00514 -0.00590 3.11318 D64 0.04859 -0.00027 0.00000 0.02290 0.02285 0.07144 D65 -3.08299 -0.00063 0.00000 0.02474 0.02486 -3.05813 D66 0.27953 -0.00180 0.00000 -0.01789 -0.01777 0.26177 D67 -1.49467 -0.00229 0.00000 -0.01612 -0.01541 -1.51007 D68 2.00477 -0.00093 0.00000 0.00642 0.00782 2.01259 D69 2.06689 -0.00036 0.00000 -0.01181 -0.01267 2.05422 D70 0.29269 -0.00086 0.00000 -0.01004 -0.01031 0.28238 D71 -2.49105 0.00051 0.00000 0.01251 0.01291 -2.47814 D72 -1.70186 -0.00014 0.00000 0.02336 0.02246 -1.67940 D73 2.80713 -0.00063 0.00000 0.02513 0.02482 2.83195 D74 0.02338 0.00074 0.00000 0.04768 0.04804 0.07143 D75 -2.01339 -0.00030 0.00000 0.01143 0.01157 -2.00182 D76 1.11550 0.00019 0.00000 0.00919 0.00913 1.12463 D77 -0.04514 -0.00035 0.00000 -0.04481 -0.04424 -0.08938 D78 3.08375 0.00014 0.00000 -0.04705 -0.04668 3.03707 D79 2.50619 0.00097 0.00000 0.00391 0.00390 2.51008 D80 -0.64811 0.00146 0.00000 0.00167 0.00146 -0.64665 D81 1.89680 -0.00072 0.00000 0.02424 0.02389 1.92069 D82 -1.25948 0.00024 0.00000 0.04158 0.04132 -1.21816 D83 0.00536 -0.00088 0.00000 -0.03613 -0.03672 -0.03136 D84 3.13227 0.00007 0.00000 -0.01878 -0.01930 3.11297 D85 -2.78463 -0.00064 0.00000 -0.02440 -0.02430 -2.80893 D86 0.34228 0.00031 0.00000 -0.00705 -0.00688 0.33540 Item Value Threshold Converged? Maximum Force 0.034137 0.000450 NO RMS Force 0.003531 0.000300 NO Maximum Displacement 0.281516 0.001800 NO RMS Displacement 0.050216 0.001200 NO Predicted change in Energy=-6.102741D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.590139 2.472600 -0.047959 2 6 0 1.807289 2.067692 0.493002 3 6 0 1.148081 4.674694 0.732810 4 6 0 0.231780 3.793674 0.141969 5 1 0 -0.045618 1.833639 -0.678365 6 1 0 -0.718963 4.143135 -0.288554 7 1 0 0.924063 5.752026 0.748637 8 1 0 2.278526 1.117837 0.198283 9 6 0 2.121529 4.186922 1.760282 10 1 0 3.145738 4.592160 1.536646 11 1 0 1.842227 4.592442 2.770200 12 6 0 2.165986 2.660743 1.814748 13 1 0 3.148922 2.291404 2.197740 14 1 0 1.374718 2.310687 2.539188 15 8 0 2.030794 3.387450 -2.799422 16 6 0 2.616944 4.588106 -0.832194 17 6 0 3.130263 3.286870 -0.738082 18 1 0 3.097616 5.500096 -0.476795 19 1 0 3.950171 2.975696 -0.086754 20 6 0 2.791990 2.540369 -1.970153 21 8 0 3.018402 1.415265 -2.389472 22 6 0 1.853630 4.612425 -2.120268 23 8 0 1.133187 5.429129 -2.671044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392136 0.000000 3 C 2.402107 2.699726 0.000000 4 C 1.381930 2.363147 1.401747 0.000000 5 H 1.099941 2.204573 3.389384 2.142810 0.000000 6 H 2.135958 3.361583 2.193534 1.100629 2.437030 7 H 3.391269 3.797336 1.100491 2.163895 4.281399 8 H 2.178685 1.100522 3.770260 3.369339 2.585059 9 C 2.924686 2.489153 1.497071 2.518875 4.022619 10 H 3.678939 3.041970 2.154900 3.327740 4.764500 11 H 3.742121 3.400179 2.153964 3.184206 4.802869 12 C 2.447114 1.492443 2.502543 2.796940 3.433789 13 H 3.409305 2.180862 3.439397 3.872044 4.322801 14 H 2.708340 2.105479 2.983772 3.041745 3.549306 15 O 3.237745 3.554121 3.861715 3.471779 3.350328 16 C 3.032875 2.960435 2.148090 2.696131 3.834057 17 C 2.755274 2.179959 2.831717 3.071244 3.493088 18 H 3.954374 3.793000 2.438261 3.392308 4.833575 19 H 3.397709 2.398444 3.377867 3.814162 4.197693 20 C 2.923624 2.694475 3.816253 3.547747 3.196906 21 O 3.535125 3.193918 4.885757 4.453121 3.534281 22 C 3.235696 3.647875 2.939682 2.901460 3.661677 23 O 3.989554 4.665282 3.486490 3.376431 4.276435 6 7 8 9 10 6 H 0.000000 7 H 2.522663 0.000000 8 H 4.286534 4.859339 0.000000 9 C 3.502576 2.215153 3.447285 0.000000 10 H 4.297544 2.627183 3.822852 1.123937 0.000000 11 H 4.014666 2.504871 4.344881 1.123561 1.794657 12 C 3.865785 3.497857 2.237450 1.527798 2.183490 13 H 4.956923 4.361858 2.476424 2.199976 2.393853 14 H 3.967050 3.905378 2.778416 2.164412 3.057240 15 O 3.799563 4.405088 3.768124 4.630150 4.636369 16 C 3.409079 2.592216 3.635819 2.669703 2.427147 17 C 3.968854 3.626934 2.511362 2.840680 2.622672 18 H 4.055003 2.507885 4.508973 2.771585 2.209210 19 H 4.817099 4.190850 2.515410 2.867498 2.428064 20 C 4.209920 4.603880 2.643741 4.132409 4.078312 21 O 5.081636 5.748172 2.707833 5.070200 5.052057 22 C 3.192749 3.223880 4.215254 3.912990 3.878527 23 O 3.280320 3.441252 5.303968 4.707074 4.738727 11 12 13 14 15 11 H 0.000000 12 C 2.179259 0.000000 13 H 2.707386 1.117701 0.000000 14 H 2.340585 1.128476 1.806864 0.000000 15 O 5.701601 4.673002 5.236712 5.485491 0.000000 16 C 3.684759 3.305207 3.839054 4.253937 2.378053 17 C 3.958737 2.799786 3.100056 3.843874 2.338391 18 H 3.597612 3.765771 4.177496 4.715597 3.316018 19 H 3.901215 2.626446 2.515784 3.737749 3.348450 20 C 5.252047 3.838209 4.190551 4.732396 1.408777 21 O 6.172524 4.466911 4.671955 5.272112 2.243422 22 C 4.890522 4.403519 5.070514 5.218993 1.411807 23 O 5.550668 5.371495 6.132989 6.076967 2.233972 16 17 18 19 20 16 C 0.000000 17 C 1.401988 0.000000 18 H 1.090448 2.228835 0.000000 19 H 2.221045 1.092386 2.692875 0.000000 20 C 2.349217 1.479760 3.329190 2.253461 0.000000 21 O 3.557134 2.498501 4.511147 2.933539 1.221864 22 C 1.497456 2.301592 2.244206 3.348066 2.279576 23 O 2.508032 3.509121 2.945971 4.542388 3.404087 21 22 23 21 O 0.000000 22 C 3.413356 0.000000 23 O 4.443469 1.220409 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 0.770229 -0.396638 1.521480 2 6 0 1.173784 -1.263847 0.509979 3 6 0 1.398781 1.384692 0.037600 4 6 0 0.955049 0.954124 1.295617 5 1 0 0.244641 -0.717198 2.433001 6 1 0 0.630739 1.662042 2.073473 7 1 0 1.403289 2.461140 -0.191132 8 1 0 0.858125 -2.318062 0.498213 9 6 0 2.317431 0.531376 -0.780420 10 1 0 1.957062 0.495933 -1.844428 11 1 0 3.338676 0.998537 -0.815191 12 6 0 2.420381 -0.885469 -0.218177 13 1 0 2.694347 -1.623731 -1.011379 14 1 0 3.247356 -0.900832 0.549504 15 8 0 -2.166324 -0.091421 0.192387 16 6 0 -0.328594 0.742109 -1.065830 17 6 0 -0.251132 -0.657118 -1.024204 18 1 0 -0.066737 1.379339 -1.911079 19 1 0 0.306706 -1.281098 -1.726181 20 6 0 -1.405787 -1.185696 -0.264555 21 8 0 -1.809147 -2.300385 0.031622 22 6 0 -1.514731 1.090858 -0.220945 23 8 0 -2.002862 2.136504 0.176231 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574478 0.8665256 0.6609907 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6478252693 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.436215903234E-01 A.U. after 15 cycles Convg = 0.4302D-08 -V/T = 0.9991 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 -0.002274018 -0.010367793 -0.000847212 2 6 0.007441768 -0.006185359 -0.000426606 3 6 -0.000922561 -0.002397190 -0.002845740 4 6 -0.005488662 0.017486260 0.004263591 5 1 0.004195085 -0.003005547 -0.001705462 6 1 0.001300653 0.005152861 -0.000921267 7 1 0.001388394 0.000960743 -0.001092415 8 1 -0.001661902 -0.002243225 0.002324125 9 6 0.000070944 -0.003254663 0.000921547 10 1 0.000024426 0.000196757 0.002486477 11 1 -0.002107693 -0.001101396 -0.000626501 12 6 -0.001756169 0.005746468 -0.000119571 13 1 0.001233726 0.001677652 -0.002409621 14 1 0.002193224 -0.000429357 0.001587349 15 8 -0.002262658 0.001230695 0.000853676 16 6 -0.008842514 -0.000114892 -0.009359127 17 6 0.008098874 -0.013204340 0.012087288 18 1 -0.001837830 0.001922875 0.003536000 19 1 0.002738413 -0.000061819 -0.001886799 20 6 -0.000604219 0.002122697 -0.002776870 21 8 -0.000450487 0.002342856 -0.000143295 22 6 -0.002082201 0.003536098 -0.002172488 23 8 0.001605409 -0.000010380 -0.000727079 ------------------------------------------------------------------- Cartesian Forces: Max 0.017486260 RMS 0.004443112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017880869 RMS 0.002373684 Search for a saddle point. Step number 23 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 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06037 -0.00300 0.00515 0.00725 0.00752 Eigenvalues --- 0.00928 0.01278 0.02008 0.02036 0.02264 Eigenvalues --- 0.02489 0.03005 0.03155 0.03388 0.03655 Eigenvalues --- 0.03669 0.03770 0.03808 0.03889 0.04144 Eigenvalues --- 0.04310 0.04416 0.04813 0.05146 0.05785 Eigenvalues --- 0.05900 0.06797 0.07194 0.07364 0.07406 Eigenvalues --- 0.07582 0.09241 0.10325 0.11064 0.12579 Eigenvalues --- 0.14449 0.16060 0.16830 0.17892 0.23741 Eigenvalues --- 0.26928 0.28911 0.30007 0.31063 0.31280 Eigenvalues --- 0.32080 0.32202 0.32287 0.32326 0.32817 Eigenvalues --- 0.33062 0.33940 0.35346 0.36740 0.36908 Eigenvalues --- 0.39162 0.41223 0.41862 0.42557 0.52737 Eigenvalues --- 0.56687 1.11608 1.12770 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D32 D31 1 0.64546 0.44447 -0.16715 0.14163 0.12727 R2 D37 D85 D71 D73 1 0.12677 -0.12506 -0.12411 -0.12329 0.12315 RFO step: Lambda0=1.779036758D-09 Lambda=-7.14406706D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08077023 RMS(Int)= 0.00795328 Iteration 2 RMS(Cart)= 0.00756543 RMS(Int)= 0.00116459 Iteration 3 RMS(Cart)= 0.00009084 RMS(Int)= 0.00116096 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00116096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63076 0.00467 0.00000 -0.00387 -0.00405 2.62670 R2 2.61147 0.01788 0.00000 0.02222 0.02255 2.63401 R3 2.07859 0.00030 0.00000 0.00042 0.00042 2.07901 R4 2.07968 0.00060 0.00000 0.00203 0.00203 2.08171 R5 2.82031 0.00212 0.00000 -0.00402 -0.00416 2.81614 R6 4.11953 -0.00023 0.00000 0.01996 0.01956 4.13909 R7 2.64892 -0.00520 0.00000 -0.00501 -0.00454 2.64438 R8 2.07963 0.00064 0.00000 0.00249 0.00249 2.08212 R9 2.82905 0.00282 0.00000 -0.00651 -0.00621 2.82285 R10 4.05930 -0.00230 0.00000 -0.00833 -0.00830 4.05100 R11 2.07989 0.00087 0.00000 -0.00073 -0.00073 2.07915 R12 2.12393 -0.00040 0.00000 -0.00040 -0.00040 2.12353 R13 2.12322 -0.00044 0.00000 0.00177 0.00177 2.12499 R14 2.88712 -0.00149 0.00000 -0.00641 -0.00612 2.88100 R15 2.11215 -0.00030 0.00000 0.00476 0.00476 2.11691 R16 2.13251 -0.00039 0.00000 -0.00207 -0.00207 2.13044 R17 2.66220 0.00283 0.00000 0.00003 0.00068 2.66288 R18 2.66793 -0.00105 0.00000 -0.00710 -0.00660 2.66133 R19 2.64937 0.00966 0.00000 0.01141 0.01017 2.65955 R20 2.06065 0.00195 0.00000 0.00310 0.00310 2.06375 R21 2.82978 0.00081 0.00000 -0.00363 -0.00394 2.82584 R22 2.06431 0.00095 0.00000 -0.00120 -0.00120 2.06311 R23 2.79634 0.00149 0.00000 0.00470 0.00460 2.80094 R24 2.30899 -0.00219 0.00000 -0.00131 -0.00131 2.30768 R25 2.30624 -0.00063 0.00000 -0.00011 -0.00011 2.30613 A1 2.03909 -0.00039 0.00000 0.01474 0.01274 2.05183 A2 2.16408 -0.00491 0.00000 -0.02606 -0.02538 2.13871 A3 2.07626 0.00518 0.00000 0.00815 0.00883 2.08508 A4 2.11922 -0.00025 0.00000 -0.01788 -0.01739 2.10183 A5 2.02494 -0.00121 0.00000 0.04168 0.03905 2.06400 A6 1.71984 -0.00080 0.00000 -0.01222 -0.01086 1.70898 A7 2.06829 0.00167 0.00000 -0.02153 -0.01925 2.04903 A8 1.64246 0.00116 0.00000 0.04195 0.04185 1.68431 A9 1.70323 -0.00087 0.00000 -0.03860 -0.03909 1.66414 A10 2.08092 -0.00123 0.00000 0.00378 0.00373 2.08465 A11 2.10546 0.00101 0.00000 -0.00027 -0.00186 2.10360 A12 1.68561 0.00033 0.00000 -0.00698 -0.00607 1.67955 A13 2.02801 0.00035 0.00000 -0.00937 -0.00770 2.02031 A14 1.76108 -0.00065 0.00000 -0.00705 -0.00667 1.75440 A15 1.61307 0.00009 0.00000 0.02925 0.02758 1.64065 A16 2.08203 -0.00247 0.00000 -0.00836 -0.00945 2.07258 A17 2.06436 0.00622 0.00000 0.02127 0.02176 2.08612 A18 2.12937 -0.00380 0.00000 -0.01501 -0.01453 2.11485 A19 1.91612 0.00006 0.00000 -0.00622 -0.00488 1.91124 A20 1.91523 -0.00139 0.00000 -0.02190 -0.01947 1.89577 A21 1.94858 0.00287 0.00000 0.03325 0.02695 1.97553 A22 1.84964 0.00049 0.00000 0.00720 0.00611 1.85575 A23 1.91851 -0.00192 0.00000 -0.00751 -0.00559 1.91292 A24 1.91318 -0.00025 0.00000 -0.00647 -0.00445 1.90873 A25 1.93733 0.00126 0.00000 0.03326 0.02609 1.96342 A26 1.96441 -0.00074 0.00000 -0.02521 -0.02223 1.94217 A27 1.85121 0.00056 0.00000 0.01050 0.01137 1.86258 A28 1.94755 -0.00042 0.00000 -0.02068 -0.01835 1.92920 A29 1.88847 -0.00096 0.00000 0.00868 0.01007 1.89854 A30 1.86937 0.00028 0.00000 -0.00499 -0.00594 1.86343 A31 1.88215 0.00250 0.00000 0.00113 0.00118 1.88333 A32 1.81200 0.00097 0.00000 0.03092 0.02969 1.84168 A33 1.60106 -0.00190 0.00000 -0.03284 -0.03241 1.56864 A34 1.85196 0.00048 0.00000 -0.02363 -0.02307 1.82889 A35 2.20554 -0.00179 0.00000 0.00096 0.00058 2.20611 A36 1.83325 0.00281 0.00000 0.01181 0.01239 1.84564 A37 2.08456 -0.00075 0.00000 0.00274 0.00215 2.08672 A38 1.91217 -0.00058 0.00000 -0.01616 -0.01729 1.89488 A39 1.53026 0.00000 0.00000 0.00516 0.00554 1.53580 A40 1.62015 0.00306 0.00000 0.03853 0.03957 1.65972 A41 2.18857 0.00120 0.00000 0.00916 0.00861 2.19718 A42 1.90565 -0.00474 0.00000 -0.01720 -0.01694 1.88871 A43 2.12271 0.00287 0.00000 -0.00185 -0.00193 2.12078 A44 1.88630 0.00131 0.00000 0.00906 0.00851 1.89481 A45 2.03956 -0.00162 0.00000 -0.00894 -0.00868 2.03088 A46 2.35732 0.00031 0.00000 -0.00010 0.00016 2.35748 A47 1.91318 -0.00182 0.00000 -0.00200 -0.00287 1.91031 A48 2.02375 0.00053 0.00000 0.00049 0.00088 2.02463 A49 2.34617 0.00130 0.00000 0.00168 0.00207 2.34825 D1 -2.89060 -0.00016 0.00000 -0.03321 -0.03383 -2.92443 D2 0.65226 -0.00109 0.00000 -0.03508 -0.03651 0.61575 D3 -1.14229 0.00065 0.00000 0.00456 0.00464 -1.13765 D4 0.15672 -0.00124 0.00000 -0.07229 -0.07225 0.08447 D5 -2.58361 -0.00217 0.00000 -0.07416 -0.07493 -2.65854 D6 1.90503 -0.00043 0.00000 -0.03452 -0.03378 1.87125 D7 0.11242 -0.00084 0.00000 -0.03926 -0.03938 0.07304 D8 3.12611 -0.00163 0.00000 -0.05834 -0.05843 3.06769 D9 -2.93985 0.00074 0.00000 -0.00026 -0.00024 -2.94009 D10 0.07384 -0.00005 0.00000 -0.01935 -0.01929 0.05456 D11 -0.95138 0.00193 0.00000 0.16746 0.16777 -0.78361 D12 3.13474 0.00206 0.00000 0.18823 0.18908 -2.95936 D13 1.09599 0.00177 0.00000 0.20127 0.20120 1.29719 D14 2.57923 0.00146 0.00000 0.16534 0.16526 2.74450 D15 0.38217 0.00159 0.00000 0.18611 0.18658 0.56874 D16 -1.65658 0.00130 0.00000 0.19915 0.19869 -1.45789 D17 0.85327 0.00025 0.00000 0.14348 0.14282 0.99609 D18 -1.34379 0.00038 0.00000 0.16425 0.16413 -1.17966 D19 2.90064 0.00009 0.00000 0.17728 0.17625 3.07689 D20 0.77480 -0.00040 0.00000 0.05200 0.05212 0.82691 D21 2.99008 0.00078 0.00000 0.06056 0.05994 3.05002 D22 -1.17149 0.00360 0.00000 0.05822 0.05825 -1.11323 D23 2.91523 -0.00054 0.00000 0.04083 0.04163 2.95686 D24 -1.15267 0.00064 0.00000 0.04939 0.04946 -1.10322 D25 0.96894 0.00346 0.00000 0.04704 0.04777 1.01671 D26 -1.28250 0.00125 0.00000 0.02087 0.02295 -1.25955 D27 0.93279 0.00243 0.00000 0.02943 0.03077 0.96356 D28 3.05440 0.00525 0.00000 0.02708 0.02909 3.08349 D29 2.98436 0.00041 0.00000 0.00938 0.00992 2.99427 D30 -0.02438 0.00046 0.00000 0.02643 0.02652 0.00214 D31 -0.56185 0.00083 0.00000 -0.00918 -0.00790 -0.56974 D32 2.71260 0.00088 0.00000 0.00787 0.00870 2.72131 D33 1.12696 0.00132 0.00000 0.02094 0.02050 1.14746 D34 -1.88178 0.00138 0.00000 0.03799 0.03711 -1.84467 D35 2.34479 0.00120 0.00000 0.14702 0.14617 2.49097 D36 -1.91219 0.00101 0.00000 0.13952 0.13976 -1.77244 D37 0.21261 0.00166 0.00000 0.13844 0.13837 0.35099 D38 -1.18969 0.00125 0.00000 0.13184 0.13146 -1.05823 D39 0.83650 0.00106 0.00000 0.12434 0.12505 0.96155 D40 2.96131 0.00171 0.00000 0.12326 0.12366 3.08497 D41 0.61501 0.00062 0.00000 0.13748 0.13679 0.75181 D42 2.64121 0.00044 0.00000 0.12998 0.13038 2.77159 D43 -1.51717 0.00108 0.00000 0.12891 0.12899 -1.38817 D44 -1.20718 -0.00384 0.00000 0.03750 0.03710 -1.17009 D45 2.83853 -0.00153 0.00000 0.04037 0.04101 2.87954 D46 0.72027 -0.00016 0.00000 0.05416 0.05367 0.77395 D47 2.95511 -0.00248 0.00000 0.03739 0.03661 2.99172 D48 0.71764 -0.00018 0.00000 0.04025 0.04052 0.75816 D49 -1.40062 0.00119 0.00000 0.05405 0.05319 -1.34743 D50 0.90844 -0.00277 0.00000 0.04109 0.03896 0.94740 D51 -1.32903 -0.00046 0.00000 0.04395 0.04287 -1.28616 D52 2.83589 0.00091 0.00000 0.05775 0.05553 2.89143 D53 0.48708 -0.00013 0.00000 -0.19924 -0.20036 0.28673 D54 2.69350 -0.00045 0.00000 -0.22270 -0.22391 2.46959 D55 -1.53740 -0.00095 0.00000 -0.23538 -0.23558 -1.77298 D56 -1.64373 -0.00081 0.00000 -0.20861 -0.20860 -1.85232 D57 0.56270 -0.00113 0.00000 -0.23207 -0.23215 0.33054 D58 2.61498 -0.00163 0.00000 -0.24475 -0.24382 2.37116 D59 2.61308 -0.00016 0.00000 -0.20926 -0.21022 2.40286 D60 -1.46369 -0.00048 0.00000 -0.23272 -0.23378 -1.69746 D61 0.58860 -0.00097 0.00000 -0.24540 -0.24545 0.34316 D62 -0.02624 0.00094 0.00000 0.01857 0.01828 -0.00796 D63 3.11318 0.00094 0.00000 0.02595 0.02553 3.13871 D64 0.07144 -0.00100 0.00000 -0.03008 -0.02975 0.04170 D65 -3.05813 -0.00154 0.00000 -0.04209 -0.04154 -3.09967 D66 0.26177 0.00062 0.00000 -0.05744 -0.05754 0.20423 D67 -1.51007 0.00047 0.00000 -0.05604 -0.05531 -1.56539 D68 2.01259 0.00186 0.00000 -0.02755 -0.02684 1.98575 D69 2.05422 -0.00183 0.00000 -0.07501 -0.07581 1.97841 D70 0.28238 -0.00198 0.00000 -0.07361 -0.07359 0.20879 D71 -2.47814 -0.00060 0.00000 -0.04512 -0.04511 -2.52325 D72 -1.67940 -0.00132 0.00000 -0.04768 -0.04852 -1.72792 D73 2.83195 -0.00146 0.00000 -0.04629 -0.04629 2.78565 D74 0.07143 -0.00008 0.00000 -0.01779 -0.01782 0.05361 D75 -2.00182 -0.00176 0.00000 -0.00068 0.00047 -2.00135 D76 1.12463 -0.00110 0.00000 0.01441 0.01532 1.13995 D77 -0.08938 0.00063 0.00000 0.02925 0.02922 -0.06016 D78 3.03707 0.00130 0.00000 0.04434 0.04407 3.08114 D79 2.51008 0.00056 0.00000 0.05322 0.05326 2.56334 D80 -0.64665 0.00122 0.00000 0.06831 0.06810 -0.57854 D81 1.92069 -0.00079 0.00000 -0.00491 -0.00587 1.91482 D82 -1.21816 -0.00078 0.00000 -0.01422 -0.01505 -1.23322 D83 -0.03136 -0.00046 0.00000 0.00058 0.00078 -0.03059 D84 3.11297 -0.00045 0.00000 -0.00872 -0.00840 3.10456 D85 -2.80893 0.00120 0.00000 0.02477 0.02482 -2.78411 D86 0.33540 0.00122 0.00000 0.01546 0.01564 0.35104 Item Value Threshold Converged? Maximum Force 0.017881 0.000450 NO RMS Force 0.002374 0.000300 NO Maximum Displacement 0.397205 0.001800 NO RMS Displacement 0.082992 0.001200 NO Predicted change in Energy=-7.083191D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.582236 2.461450 -0.025524 2 6 0 1.789062 2.055554 0.532055 3 6 0 1.138776 4.682210 0.706489 4 6 0 0.230066 3.803656 0.106025 5 1 0 -0.028835 1.801165 -0.658748 6 1 0 -0.683074 4.175041 -0.382625 7 1 0 0.935663 5.765036 0.691675 8 1 0 2.212989 1.068794 0.286908 9 6 0 2.049539 4.207413 1.791144 10 1 0 3.051797 4.704100 1.683740 11 1 0 1.634744 4.543263 2.780911 12 6 0 2.227915 2.693393 1.805391 13 1 0 3.287488 2.424847 2.050506 14 1 0 1.584910 2.259903 2.623692 15 8 0 1.998106 3.416710 -2.804191 16 6 0 2.638430 4.544386 -0.819122 17 6 0 3.123309 3.224864 -0.752455 18 1 0 3.125951 5.435077 -0.417059 19 1 0 3.956087 2.879378 -0.136796 20 6 0 2.744410 2.528207 -2.004657 21 8 0 2.935832 1.413870 -2.466031 22 6 0 1.882779 4.634535 -2.106368 23 8 0 1.219234 5.502210 -2.650518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389991 0.000000 3 C 2.403613 2.711571 0.000000 4 C 1.393860 2.380720 1.399345 0.000000 5 H 1.100162 2.188030 3.395234 2.159139 0.000000 6 H 2.159844 3.382354 2.182322 1.100241 2.477814 7 H 3.398965 3.809727 1.101811 2.165147 4.297228 8 H 2.167132 1.101593 3.792988 3.382924 2.540946 9 C 2.915759 2.506721 1.493786 2.512594 4.013931 10 H 3.748306 3.152091 2.148289 3.355913 4.837828 11 H 3.649356 3.357062 2.137409 3.110491 4.702963 12 C 2.472712 1.490239 2.519762 2.848145 3.458464 13 H 3.410225 2.165029 3.393970 3.876848 4.327475 14 H 2.839775 2.111488 3.121261 3.249219 3.686330 15 O 3.261626 3.609292 3.829467 3.427105 3.364729 16 C 3.032549 2.956585 2.143699 2.684174 3.829528 17 C 2.751051 2.190312 2.861948 3.072921 3.460016 18 H 3.932715 3.756231 2.403754 3.364714 4.818341 19 H 3.401458 2.412892 3.449430 3.846620 4.161079 20 C 2.931966 2.751545 3.816819 3.521885 3.167167 21 O 3.548649 3.273433 4.896564 4.432575 3.493639 22 C 3.277747 3.690691 2.909979 2.883834 3.711854 23 O 4.067258 4.725771 3.456642 3.385567 4.384354 6 7 8 9 10 6 H 0.000000 7 H 2.510480 0.000000 8 H 4.299329 4.883655 0.000000 9 C 3.491919 2.208108 3.484303 0.000000 10 H 4.301050 2.566671 3.983741 1.123723 0.000000 11 H 3.939014 2.519197 4.315827 1.124495 1.799358 12 C 3.931482 3.513583 2.223811 1.524558 2.176356 13 H 4.974804 4.305156 2.470568 2.185710 2.320574 14 H 4.224861 4.054647 2.696996 2.168366 3.001561 15 O 3.691582 4.343328 3.887644 4.663149 4.786352 16 C 3.370361 2.583004 3.672062 2.697004 2.541791 17 C 3.940579 3.650175 2.560780 2.930577 2.851018 18 H 4.012175 2.477000 4.515916 2.746267 2.225575 19 H 4.822965 4.258678 2.548751 3.019197 2.731612 20 C 4.134090 4.584630 2.768314 4.208406 4.293399 21 O 5.006109 5.736238 2.867098 5.168455 5.297138 22 C 3.125064 3.162926 4.307124 3.924390 3.966909 23 O 3.243993 3.364483 5.410286 4.700454 4.772951 11 12 13 14 15 11 H 0.000000 12 C 2.173824 0.000000 13 H 2.784375 1.120221 0.000000 14 H 2.289309 1.127380 1.804029 0.000000 15 O 5.709161 4.671643 5.119999 5.565146 0.000000 16 C 3.737329 3.237710 3.626085 4.264005 2.371111 17 C 4.054464 2.761661 2.919516 3.833561 2.347873 18 H 3.639512 3.641784 3.895698 4.658616 3.323287 19 H 4.082911 2.606388 2.331933 3.691412 3.352225 20 C 5.309753 3.848444 4.092672 4.778917 1.409135 21 O 6.246305 4.514795 4.641642 5.333483 2.237197 22 C 4.894420 4.380526 4.912793 5.301044 1.408316 23 O 5.531062 5.363023 5.987276 6.201900 2.231494 16 17 18 19 20 16 C 0.000000 17 C 1.407371 0.000000 18 H 1.092091 2.235518 0.000000 19 H 2.230256 1.091749 2.701716 0.000000 20 C 2.341304 1.482196 3.334057 2.253972 0.000000 21 O 3.549773 2.500237 4.517138 2.934957 1.221169 22 C 1.495371 2.314988 2.245019 3.355353 2.278019 23 O 2.507101 3.523415 2.937417 4.548451 3.404114 21 22 23 21 O 0.000000 22 C 3.407486 0.000000 23 O 4.437935 1.220349 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 0.792287 -0.463676 1.514977 2 6 0 1.213455 -1.295743 0.484270 3 6 0 1.382295 1.382119 0.092905 4 6 0 0.923035 0.911396 1.328085 5 1 0 0.257965 -0.841238 2.399456 6 1 0 0.536102 1.601704 2.092473 7 1 0 1.358049 2.463360 -0.117610 8 1 0 0.950239 -2.365421 0.487905 9 6 0 2.364156 0.587443 -0.704489 10 1 0 2.121750 0.679740 -1.797866 11 1 0 3.385537 1.037614 -0.568046 12 6 0 2.404316 -0.885190 -0.312041 13 1 0 2.528800 -1.530382 -1.219304 14 1 0 3.307040 -1.062628 0.339564 15 8 0 -2.164758 -0.057232 0.200105 16 6 0 -0.307181 0.722854 -1.050110 17 6 0 -0.257880 -0.683291 -1.018243 18 1 0 0.005373 1.363714 -1.877318 19 1 0 0.263914 -1.321770 -1.733779 20 6 0 -1.433122 -1.170986 -0.258069 21 8 0 -1.878997 -2.269836 0.033443 22 6 0 -1.496633 1.105960 -0.228788 23 8 0 -1.984136 2.165816 0.129397 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2562689 0.8606417 0.6548850 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9033607029 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.490344023289E-01 A.U. after 15 cycles Convg = 0.7057D-08 -V/T = 0.9990 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 -0.002578590 -0.000235828 0.000349485 2 6 0.003777190 -0.003480375 -0.000144395 3 6 -0.004083214 -0.004283852 -0.001147161 4 6 0.000390880 0.006839534 0.002865239 5 1 0.002137276 -0.001549472 -0.000603719 6 1 0.000758621 0.002106248 -0.000758203 7 1 0.001184836 0.000385561 -0.001395969 8 1 -0.000211367 -0.000638212 0.000990273 9 6 0.001312038 -0.000764720 -0.000545686 10 1 -0.000063167 0.000284431 0.001020310 11 1 -0.000898437 -0.000632905 -0.000340977 12 6 -0.001623170 0.002333364 0.000084816 13 1 0.000349304 0.000719377 -0.001099111 14 1 0.001008758 -0.000216287 0.000467870 15 8 -0.001317655 0.000196001 0.000245856 16 6 -0.002499980 -0.002973320 -0.005138688 17 6 0.002513187 -0.003650914 0.005979273 18 1 -0.000997969 0.000641251 0.002256547 19 1 0.001505701 0.000094501 -0.001107324 20 6 -0.000310444 0.000716236 -0.001055529 21 8 -0.000094546 0.000654449 0.000213276 22 6 -0.000877151 0.002831123 -0.000755752 23 8 0.000617899 0.000623809 -0.000380431 ------------------------------------------------------------------- Cartesian Forces: Max 0.006839534 RMS 0.002014593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005141702 RMS 0.000974178 Search for a saddle point. Step number 24 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 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.05967 0.00200 0.00412 0.00613 0.00751 Eigenvalues --- 0.00931 0.01299 0.01927 0.02052 0.02260 Eigenvalues --- 0.02495 0.02995 0.03129 0.03427 0.03658 Eigenvalues --- 0.03682 0.03765 0.03844 0.03968 0.04173 Eigenvalues --- 0.04321 0.04449 0.04844 0.05119 0.05811 Eigenvalues --- 0.06074 0.06797 0.07196 0.07373 0.07564 Eigenvalues --- 0.07675 0.09241 0.10297 0.11295 0.12634 Eigenvalues --- 0.14485 0.16134 0.17016 0.18305 0.23920 Eigenvalues --- 0.26986 0.29165 0.30171 0.31122 0.31410 Eigenvalues --- 0.32102 0.32204 0.32323 0.32356 0.32825 Eigenvalues --- 0.33076 0.34137 0.35590 0.36931 0.37069 Eigenvalues --- 0.39594 0.41758 0.42115 0.42586 0.52955 Eigenvalues --- 0.56789 1.11614 1.12784 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D32 D31 1 0.63417 0.44975 -0.16560 0.14792 0.13075 D37 D79 D80 D71 R2 1 -0.13011 0.12821 0.12468 -0.12437 0.12263 RFO step: Lambda0=5.889592281D-06 Lambda=-2.56648805D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05988247 RMS(Int)= 0.00152960 Iteration 2 RMS(Cart)= 0.00207993 RMS(Int)= 0.00035252 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00035252 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62670 0.00254 0.00000 0.01247 0.01249 2.63919 R2 2.63401 0.00495 0.00000 -0.00818 -0.00801 2.62601 R3 2.07901 0.00009 0.00000 0.00122 0.00122 2.08023 R4 2.08171 0.00027 0.00000 -0.00045 -0.00045 2.08126 R5 2.81614 0.00004 0.00000 -0.00230 -0.00212 2.81402 R6 4.13909 -0.00052 0.00000 -0.06161 -0.06167 4.07742 R7 2.64438 -0.00514 0.00000 -0.01898 -0.01883 2.62555 R8 2.08212 0.00018 0.00000 0.00079 0.00079 2.08291 R9 2.82285 0.00078 0.00000 -0.00383 -0.00379 2.81905 R10 4.05100 -0.00095 0.00000 0.02595 0.02574 4.07674 R11 2.07915 0.00042 0.00000 0.00241 0.00241 2.08156 R12 2.12353 -0.00003 0.00000 -0.00081 -0.00081 2.12272 R13 2.12499 -0.00016 0.00000 0.00123 0.00123 2.12622 R14 2.88100 -0.00102 0.00000 -0.00162 -0.00138 2.87962 R15 2.11691 -0.00008 0.00000 0.00130 0.00130 2.11821 R16 2.13044 -0.00015 0.00000 -0.00062 -0.00062 2.12982 R17 2.66288 0.00166 0.00000 0.00135 0.00162 2.66450 R18 2.66133 0.00001 0.00000 0.00097 0.00107 2.66240 R19 2.65955 0.00188 0.00000 0.00082 0.00017 2.65971 R20 2.06375 0.00091 0.00000 0.00242 0.00242 2.06617 R21 2.82584 0.00038 0.00000 -0.00678 -0.00698 2.81886 R22 2.06311 0.00049 0.00000 0.00018 0.00018 2.06329 R23 2.80094 0.00080 0.00000 0.00980 0.00987 2.81082 R24 2.30768 -0.00069 0.00000 -0.00070 -0.00070 2.30698 R25 2.30613 0.00028 0.00000 0.00038 0.00038 2.30650 A1 2.05183 0.00009 0.00000 0.00899 0.00869 2.06052 A2 2.13871 -0.00267 0.00000 -0.04519 -0.04509 2.09362 A3 2.08508 0.00249 0.00000 0.03337 0.03328 2.11837 A4 2.10183 0.00051 0.00000 0.00016 0.00020 2.10203 A5 2.06400 -0.00097 0.00000 -0.00070 -0.00097 2.06303 A6 1.70898 -0.00071 0.00000 -0.00075 -0.00081 1.70817 A7 2.04903 0.00057 0.00000 -0.00393 -0.00374 2.04529 A8 1.68431 0.00032 0.00000 0.00121 0.00150 1.68581 A9 1.66414 0.00008 0.00000 0.01115 0.01084 1.67498 A10 2.08465 -0.00061 0.00000 0.00229 0.00199 2.08663 A11 2.10360 0.00098 0.00000 0.00655 0.00624 2.10984 A12 1.67955 0.00030 0.00000 -0.00033 -0.00045 1.67910 A13 2.02031 -0.00011 0.00000 0.00476 0.00479 2.02510 A14 1.75440 -0.00063 0.00000 -0.03257 -0.03218 1.72222 A15 1.64065 -0.00027 0.00000 -0.00068 -0.00106 1.63959 A16 2.07258 -0.00081 0.00000 -0.00639 -0.00656 2.06602 A17 2.08612 0.00237 0.00000 0.02615 0.02611 2.11223 A18 2.11485 -0.00162 0.00000 -0.02214 -0.02211 2.09274 A19 1.91124 0.00011 0.00000 0.00352 0.00379 1.91503 A20 1.89577 -0.00061 0.00000 -0.00591 -0.00570 1.89007 A21 1.97553 0.00096 0.00000 0.00116 0.00031 1.97584 A22 1.85575 0.00018 0.00000 -0.00061 -0.00072 1.85503 A23 1.91292 -0.00058 0.00000 0.00567 0.00581 1.91873 A24 1.90873 -0.00010 0.00000 -0.00407 -0.00374 1.90499 A25 1.96342 0.00003 0.00000 0.00802 0.00730 1.97072 A26 1.94217 -0.00029 0.00000 -0.00671 -0.00650 1.93568 A27 1.86258 0.00040 0.00000 0.00076 0.00096 1.86354 A28 1.92920 -0.00001 0.00000 -0.00276 -0.00250 1.92671 A29 1.89854 -0.00017 0.00000 0.00128 0.00143 1.89997 A30 1.86343 0.00005 0.00000 -0.00071 -0.00082 1.86261 A31 1.88333 0.00064 0.00000 0.00063 0.00037 1.88370 A32 1.84168 0.00042 0.00000 0.01448 0.01364 1.85532 A33 1.56864 -0.00059 0.00000 -0.01775 -0.01722 1.55143 A34 1.82889 -0.00047 0.00000 -0.03330 -0.03286 1.79603 A35 2.20611 -0.00103 0.00000 -0.01017 -0.01037 2.19574 A36 1.84564 0.00200 0.00000 0.02203 0.02215 1.86779 A37 2.08672 -0.00070 0.00000 0.00736 0.00681 2.09353 A38 1.89488 -0.00027 0.00000 -0.00265 -0.00370 1.89118 A39 1.53580 0.00009 0.00000 0.03587 0.03610 1.57190 A40 1.65972 0.00107 0.00000 0.01168 0.01256 1.67229 A41 2.19718 0.00064 0.00000 -0.00421 -0.00451 2.19267 A42 1.88871 -0.00198 0.00000 -0.02056 -0.02084 1.86787 A43 2.12078 0.00108 0.00000 0.00590 0.00518 2.12596 A44 1.89481 0.00058 0.00000 0.00954 0.00933 1.90414 A45 2.03088 -0.00034 0.00000 -0.00327 -0.00317 2.02771 A46 2.35748 -0.00025 0.00000 -0.00627 -0.00616 2.35131 A47 1.91031 -0.00122 0.00000 -0.00851 -0.00912 1.90118 A48 2.02463 0.00084 0.00000 0.00702 0.00733 2.03196 A49 2.34825 0.00038 0.00000 0.00149 0.00179 2.35004 D1 -2.92443 0.00016 0.00000 -0.00889 -0.00889 -2.93331 D2 0.61575 -0.00030 0.00000 0.00446 0.00432 0.62008 D3 -1.13765 0.00024 0.00000 -0.00788 -0.00756 -1.14521 D4 0.08447 -0.00040 0.00000 -0.03082 -0.03055 0.05392 D5 -2.65854 -0.00086 0.00000 -0.01747 -0.01734 -2.67588 D6 1.87125 -0.00032 0.00000 -0.02980 -0.02922 1.84203 D7 0.07304 -0.00041 0.00000 -0.03149 -0.03156 0.04148 D8 3.06769 -0.00099 0.00000 -0.05137 -0.05197 3.01572 D9 -2.94009 0.00054 0.00000 -0.00411 -0.00336 -2.94346 D10 0.05456 -0.00004 0.00000 -0.02399 -0.02377 0.03078 D11 -0.78361 0.00088 0.00000 0.05431 0.05447 -0.72914 D12 -2.95936 0.00109 0.00000 0.05705 0.05727 -2.90209 D13 1.29719 0.00095 0.00000 0.06099 0.06109 1.35829 D14 2.74450 0.00043 0.00000 0.06635 0.06637 2.81086 D15 0.56874 0.00064 0.00000 0.06909 0.06917 0.63792 D16 -1.45789 0.00050 0.00000 0.07302 0.07300 -1.38490 D17 0.99609 -0.00009 0.00000 0.05965 0.05950 1.05560 D18 -1.17966 0.00012 0.00000 0.06238 0.06231 -1.11735 D19 3.07689 -0.00002 0.00000 0.06632 0.06613 -3.14017 D20 0.82691 -0.00078 0.00000 0.05277 0.05271 0.87963 D21 3.05002 -0.00012 0.00000 0.06188 0.06172 3.11174 D22 -1.11323 0.00099 0.00000 0.07094 0.07110 -1.04214 D23 2.95686 -0.00033 0.00000 0.05305 0.05309 3.00996 D24 -1.10322 0.00033 0.00000 0.06216 0.06210 -1.04112 D25 1.01671 0.00144 0.00000 0.07122 0.07148 1.08819 D26 -1.25955 0.00032 0.00000 0.05125 0.05153 -1.20802 D27 0.96356 0.00099 0.00000 0.06036 0.06054 1.02410 D28 3.08349 0.00209 0.00000 0.06942 0.06991 -3.12978 D29 2.99427 -0.00023 0.00000 -0.04039 -0.04047 2.95380 D30 0.00214 0.00001 0.00000 -0.02441 -0.02450 -0.02237 D31 -0.56974 0.00044 0.00000 -0.00265 -0.00251 -0.57225 D32 2.72131 0.00068 0.00000 0.01332 0.01346 2.73477 D33 1.14746 0.00050 0.00000 -0.00236 -0.00280 1.14466 D34 -1.84467 0.00074 0.00000 0.01361 0.01317 -1.83150 D35 2.49097 0.00048 0.00000 0.07016 0.06992 2.56089 D36 -1.77244 0.00041 0.00000 0.06806 0.06794 -1.70449 D37 0.35099 0.00048 0.00000 0.05945 0.05937 0.41036 D38 -1.05823 0.00099 0.00000 0.10597 0.10595 -0.95228 D39 0.96155 0.00092 0.00000 0.10387 0.10397 1.06552 D40 3.08497 0.00099 0.00000 0.09526 0.09540 -3.10281 D41 0.75181 0.00012 0.00000 0.06983 0.07003 0.82184 D42 2.77159 0.00005 0.00000 0.06774 0.06805 2.83964 D43 -1.38817 0.00013 0.00000 0.05912 0.05948 -1.32869 D44 -1.17009 -0.00180 0.00000 0.05020 0.05021 -1.11987 D45 2.87954 -0.00059 0.00000 0.06410 0.06445 2.94399 D46 0.77395 0.00039 0.00000 0.06695 0.06657 0.84052 D47 2.99172 -0.00109 0.00000 0.05578 0.05569 3.04741 D48 0.75816 0.00012 0.00000 0.06968 0.06993 0.82809 D49 -1.34743 0.00110 0.00000 0.07254 0.07205 -1.27538 D50 0.94740 -0.00081 0.00000 0.05670 0.05631 1.00370 D51 -1.28616 0.00041 0.00000 0.07060 0.07055 -1.21562 D52 2.89143 0.00139 0.00000 0.07345 0.07267 2.96410 D53 0.28673 0.00024 0.00000 -0.07280 -0.07278 0.21394 D54 2.46959 -0.00012 0.00000 -0.07775 -0.07781 2.39178 D55 -1.77298 -0.00017 0.00000 -0.07943 -0.07938 -1.85236 D56 -1.85232 -0.00014 0.00000 -0.08233 -0.08222 -1.93454 D57 0.33054 -0.00050 0.00000 -0.08727 -0.08724 0.24330 D58 2.37116 -0.00055 0.00000 -0.08895 -0.08882 2.28234 D59 2.40286 0.00004 0.00000 -0.08249 -0.08250 2.32036 D60 -1.69746 -0.00033 0.00000 -0.08743 -0.08752 -1.78498 D61 0.34316 -0.00037 0.00000 -0.08911 -0.08909 0.25406 D62 -0.00796 0.00041 0.00000 0.00949 0.00909 0.00113 D63 3.13871 0.00036 0.00000 0.00999 0.00944 -3.13503 D64 0.04170 -0.00058 0.00000 -0.03570 -0.03508 0.00662 D65 -3.09967 -0.00068 0.00000 -0.03754 -0.03662 -3.13628 D66 0.20423 -0.00005 0.00000 -0.06710 -0.06736 0.13687 D67 -1.56539 -0.00026 0.00000 -0.11053 -0.11014 -1.67553 D68 1.98575 0.00023 0.00000 -0.06349 -0.06322 1.92254 D69 1.97841 -0.00094 0.00000 -0.08317 -0.08354 1.89486 D70 0.20879 -0.00115 0.00000 -0.12659 -0.12633 0.08246 D71 -2.52325 -0.00066 0.00000 -0.07955 -0.07941 -2.60266 D72 -1.72792 -0.00050 0.00000 -0.04477 -0.04533 -1.77325 D73 2.78565 -0.00071 0.00000 -0.08819 -0.08812 2.69753 D74 0.05361 -0.00022 0.00000 -0.04115 -0.04119 0.01242 D75 -2.00135 -0.00059 0.00000 0.03669 0.03799 -1.96337 D76 1.13995 -0.00046 0.00000 0.03901 0.03992 1.17987 D77 -0.06016 0.00047 0.00000 0.04794 0.04798 -0.01218 D78 3.08114 0.00060 0.00000 0.05026 0.04992 3.13106 D79 2.56334 0.00065 0.00000 0.07584 0.07638 2.63972 D80 -0.57854 0.00078 0.00000 0.07816 0.07831 -0.50023 D81 1.91482 -0.00038 0.00000 0.01885 0.01783 1.93265 D82 -1.23322 -0.00032 0.00000 0.01825 0.01742 -1.21580 D83 -0.03059 -0.00006 0.00000 0.02180 0.02177 -0.00882 D84 3.10456 0.00000 0.00000 0.02120 0.02136 3.12592 D85 -2.78411 0.00048 0.00000 0.06882 0.06889 -2.71522 D86 0.35104 0.00054 0.00000 0.06822 0.06848 0.41952 Item Value Threshold Converged? Maximum Force 0.005142 0.000450 NO RMS Force 0.000974 0.000300 NO Maximum Displacement 0.283860 0.001800 NO RMS Displacement 0.059746 0.001200 NO Predicted change in Energy=-1.727499D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.599685 2.447859 -0.013700 2 6 0 1.817679 2.058674 0.548009 3 6 0 1.116818 4.670015 0.687081 4 6 0 0.232701 3.784651 0.083060 5 1 0 0.031767 1.741418 -0.638351 6 1 0 -0.656340 4.168691 -0.441779 7 1 0 0.932371 5.754505 0.618034 8 1 0 2.240822 1.065574 0.329639 9 6 0 2.002488 4.226308 1.802480 10 1 0 2.978595 4.780132 1.754727 11 1 0 1.519848 4.520891 2.775223 12 6 0 2.257173 2.723918 1.805692 13 1 0 3.337854 2.511415 2.014039 14 1 0 1.667192 2.256168 2.644371 15 8 0 1.941041 3.453928 -2.790193 16 6 0 2.665741 4.507654 -0.805735 17 6 0 3.117810 3.175466 -0.762722 18 1 0 3.164842 5.367531 -0.350796 19 1 0 3.987190 2.816385 -0.208315 20 6 0 2.663852 2.520853 -2.018838 21 8 0 2.785620 1.404828 -2.498432 22 6 0 1.914999 4.672819 -2.084095 23 8 0 1.317667 5.595379 -2.614958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396600 0.000000 3 C 2.386734 2.707332 0.000000 4 C 1.389623 2.389001 1.389379 0.000000 5 H 1.100808 2.167391 3.392754 2.176145 0.000000 6 H 2.173042 3.398915 2.160958 1.101516 2.530570 7 H 3.382850 3.801031 1.102228 2.157790 4.300518 8 H 2.172999 1.101355 3.792512 3.389208 2.504735 9 C 2.903317 2.511272 1.491778 2.506713 4.002009 10 H 3.771743 3.195345 2.149002 3.365321 4.862551 11 H 3.594754 3.333422 2.131903 3.073522 4.646756 12 C 2.476623 1.489118 2.517735 2.862010 3.448345 13 H 3.407834 2.159896 3.369477 3.871923 4.307932 14 H 2.870829 2.111015 3.156034 3.309734 3.703491 15 O 3.243505 3.620158 3.774871 3.359075 3.347901 16 C 3.023022 2.923924 2.157318 2.689306 3.823336 17 C 2.726060 2.157680 2.887833 3.067622 3.405235 18 H 3.901045 3.683916 2.399609 3.360237 4.800786 19 H 3.413045 2.419283 3.532239 3.888267 4.121390 20 C 2.878662 2.741956 3.786054 3.453353 3.072643 21 O 3.469887 3.262702 4.857349 4.341088 3.340195 22 C 3.311651 3.710956 2.883837 2.883665 3.772247 23 O 4.145953 4.771023 3.435128 3.425666 4.518134 6 7 8 9 10 6 H 0.000000 7 H 2.482340 0.000000 8 H 4.314855 4.876606 0.000000 9 C 3.479854 2.209852 3.495183 0.000000 10 H 4.290834 2.535450 4.046372 1.123293 0.000000 11 H 3.899865 2.553507 4.294171 1.125145 1.799045 12 C 3.953107 3.514269 2.220159 1.523827 2.179693 13 H 4.973047 4.272331 2.476113 2.183763 2.311577 14 H 4.310553 4.109058 2.665436 2.168560 2.980208 15 O 3.573838 4.233921 3.940489 4.657574 4.846817 16 C 3.359104 2.566384 3.649321 2.705890 2.593855 17 C 3.915828 3.651585 2.532588 2.988055 2.988625 18 H 4.005862 2.464205 4.452374 2.700010 2.193844 19 H 4.842066 4.318254 2.530717 3.157565 2.954166 20 C 4.028170 4.517479 2.795020 4.236561 4.409444 21 O 4.869891 5.662736 2.899980 5.203065 5.433164 22 C 3.092431 3.071987 4.352526 3.913117 3.984885 23 O 3.264177 3.259757 5.481059 4.675157 4.745256 11 12 13 14 15 11 H 0.000000 12 C 2.170887 0.000000 13 H 2.814701 1.120909 0.000000 14 H 2.273280 1.127053 1.803768 0.000000 15 O 5.682401 4.664227 5.091176 5.571724 0.000000 16 C 3.759854 3.188760 3.519635 4.239046 2.360848 17 C 4.108614 2.746150 2.863527 3.815453 2.360714 18 H 3.632465 3.530296 3.712113 4.571057 3.333200 19 H 4.230203 2.656639 2.335273 3.719415 3.355486 20 C 5.319015 3.851448 4.088822 4.775867 1.409990 21 O 6.254875 4.532630 4.678877 5.331424 2.235453 22 C 4.877725 4.364142 4.846740 5.316013 1.408882 23 O 5.499951 5.354448 5.917737 6.239635 2.237212 16 17 18 19 20 16 C 0.000000 17 C 1.407459 0.000000 18 H 1.093371 2.230929 0.000000 19 H 2.227898 1.091846 2.684195 0.000000 20 C 2.327874 1.487422 3.337203 2.261980 0.000000 21 O 3.536541 2.501639 4.523181 2.946336 1.220799 22 C 1.491676 2.331276 2.247011 3.355425 2.279472 23 O 2.504744 3.539390 2.930938 4.543247 3.408854 21 22 23 21 O 0.000000 22 C 3.407260 0.000000 23 O 4.441755 1.220549 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 0.796693 -0.555434 1.476147 2 6 0 1.239990 -1.315640 0.391681 3 6 0 1.341452 1.382558 0.193992 4 6 0 0.874911 0.828629 1.379688 5 1 0 0.267874 -1.042867 2.309536 6 1 0 0.432983 1.477418 2.152416 7 1 0 1.246145 2.467794 0.026402 8 1 0 1.020154 -2.393540 0.338888 9 6 0 2.372874 0.681792 -0.624846 10 1 0 2.196379 0.888564 -1.714746 11 1 0 3.378425 1.122606 -0.378873 12 6 0 2.413181 -0.821886 -0.381172 13 1 0 2.512717 -1.372427 -1.352478 14 1 0 3.329917 -1.068054 0.226484 15 8 0 -2.148921 -0.054993 0.213909 16 6 0 -0.301322 0.717786 -1.036209 17 6 0 -0.250086 -0.688740 -1.037394 18 1 0 0.059758 1.371714 -1.834620 19 1 0 0.222258 -1.307372 -1.803104 20 6 0 -1.420618 -1.167734 -0.254551 21 8 0 -1.862128 -2.265582 0.045698 22 6 0 -1.497182 1.110374 -0.235652 23 8 0 -1.999698 2.173817 0.090393 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2584497 0.8656041 0.6560508 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.3071280771 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504552613464E-01 A.U. after 15 cycles Convg = 0.4553D-08 -V/T = 0.9989 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 0.001532874 -0.008707138 -0.000800088 2 6 0.001243122 0.001139813 -0.000960583 3 6 0.005585560 0.005128786 0.002040062 4 6 -0.006204857 0.002384706 -0.002230117 5 1 -0.000810295 0.001146641 -0.000565662 6 1 -0.000092788 -0.001125050 -0.000596311 7 1 0.000412293 0.000533240 0.000158462 8 1 -0.000638893 -0.000827785 0.000736946 9 6 0.000457280 -0.000457041 0.000421390 10 1 -0.000064380 -0.000054251 0.000585814 11 1 -0.000570702 -0.000306610 -0.000262303 12 6 -0.000136994 0.000974495 0.001229872 13 1 0.000193478 0.000628709 -0.000742518 14 1 0.000833011 -0.000037327 0.000567066 15 8 -0.000163329 0.000292349 0.000770620 16 6 -0.000816632 0.003784630 0.000271214 17 6 -0.002663911 -0.002786580 0.000372102 18 1 -0.000477575 0.000366672 0.000355939 19 1 0.000371204 -0.000926050 -0.000545788 20 6 0.001500534 -0.000071269 -0.001422443 21 8 -0.000077193 -0.000155914 -0.000166638 22 6 -0.000048131 -0.000344125 0.001082171 23 8 0.000636324 -0.000580901 -0.000299206 ------------------------------------------------------------------- Cartesian Forces: Max 0.008707138 RMS 0.001881890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006735474 RMS 0.000906860 Search for a saddle point. Step number 25 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 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.05980 -0.00004 0.00535 0.00601 0.00752 Eigenvalues --- 0.00934 0.01304 0.01917 0.02050 0.02258 Eigenvalues --- 0.02491 0.02997 0.03150 0.03427 0.03661 Eigenvalues --- 0.03686 0.03775 0.03842 0.03957 0.04182 Eigenvalues --- 0.04326 0.04482 0.04878 0.05132 0.05810 Eigenvalues --- 0.06137 0.06796 0.07195 0.07373 0.07591 Eigenvalues --- 0.07805 0.09240 0.10254 0.11324 0.12649 Eigenvalues --- 0.14495 0.16150 0.17053 0.18417 0.23967 Eigenvalues --- 0.27002 0.29226 0.30187 0.31151 0.31436 Eigenvalues --- 0.32106 0.32205 0.32324 0.32372 0.32826 Eigenvalues --- 0.33081 0.34147 0.35622 0.36943 0.37108 Eigenvalues --- 0.39644 0.41861 0.42192 0.42606 0.53069 Eigenvalues --- 0.56812 1.11616 1.12785 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D32 D37 1 0.63296 0.45205 -0.15995 0.14776 -0.13317 D31 D79 D85 R2 D80 1 0.13068 0.12671 -0.12439 0.12282 0.12279 RFO step: Lambda0=1.188798190D-05 Lambda=-2.58034203D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07597551 RMS(Int)= 0.00371098 Iteration 2 RMS(Cart)= 0.00441620 RMS(Int)= 0.00073403 Iteration 3 RMS(Cart)= 0.00001351 RMS(Int)= 0.00073390 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63919 0.00060 0.00000 -0.02161 -0.02170 2.61749 R2 2.62601 0.00538 0.00000 0.05177 0.05195 2.67795 R3 2.08023 0.00000 0.00000 -0.00335 -0.00335 2.07688 R4 2.08126 0.00035 0.00000 0.00471 0.00471 2.08597 R5 2.81402 0.00233 0.00000 0.00464 0.00460 2.81863 R6 4.07742 -0.00027 0.00000 0.01157 0.01156 4.08899 R7 2.62555 0.00674 0.00000 0.02130 0.02155 2.64710 R8 2.08291 0.00045 0.00000 0.00133 0.00133 2.08424 R9 2.81905 0.00065 0.00000 -0.00359 -0.00351 2.81554 R10 4.07674 -0.00114 0.00000 0.00010 -0.00005 4.07669 R11 2.08156 -0.00003 0.00000 -0.00624 -0.00624 2.07532 R12 2.12272 -0.00011 0.00000 -0.00004 -0.00004 2.12267 R13 2.12622 -0.00006 0.00000 0.00201 0.00201 2.12823 R14 2.87962 0.00050 0.00000 0.00106 0.00113 2.88075 R15 2.11821 -0.00007 0.00000 0.00412 0.00412 2.12233 R16 2.12982 0.00000 0.00000 -0.00217 -0.00217 2.12765 R17 2.66450 -0.00012 0.00000 0.00116 0.00139 2.66588 R18 2.66240 0.00007 0.00000 0.00326 0.00336 2.66577 R19 2.65971 0.00324 0.00000 -0.00116 -0.00158 2.65813 R20 2.06617 0.00022 0.00000 0.00124 0.00124 2.06741 R21 2.81886 -0.00105 0.00000 -0.00718 -0.00735 2.81151 R22 2.06329 0.00032 0.00000 0.00331 0.00331 2.06660 R23 2.81082 0.00022 0.00000 0.00054 0.00058 2.81140 R24 2.30698 0.00020 0.00000 -0.00073 -0.00073 2.30625 R25 2.30650 -0.00062 0.00000 -0.00089 -0.00089 2.30561 A1 2.06052 -0.00058 0.00000 -0.00626 -0.00741 2.05311 A2 2.09362 0.00177 0.00000 0.06123 0.06151 2.15513 A3 2.11837 -0.00121 0.00000 -0.05842 -0.05777 2.06060 A4 2.10203 -0.00098 0.00000 -0.01458 -0.01436 2.08768 A5 2.06303 0.00064 0.00000 0.03988 0.03846 2.10148 A6 1.70817 0.00073 0.00000 -0.00815 -0.00718 1.70099 A7 2.04529 0.00029 0.00000 -0.02290 -0.02158 2.02372 A8 1.68581 0.00054 0.00000 0.03455 0.03449 1.72030 A9 1.67498 -0.00114 0.00000 -0.03325 -0.03359 1.64139 A10 2.08663 0.00032 0.00000 0.00859 0.00861 2.09525 A11 2.10984 -0.00050 0.00000 -0.01312 -0.01410 2.09574 A12 1.67910 0.00007 0.00000 0.00288 0.00340 1.68250 A13 2.02510 0.00023 0.00000 0.00069 0.00165 2.02675 A14 1.72222 0.00009 0.00000 -0.00677 -0.00643 1.71579 A15 1.63959 -0.00030 0.00000 0.01369 0.01271 1.65230 A16 2.06602 -0.00093 0.00000 -0.00318 -0.00393 2.06210 A17 2.11223 -0.00081 0.00000 -0.04668 -0.04630 2.06593 A18 2.09274 0.00173 0.00000 0.04790 0.04823 2.14097 A19 1.91503 -0.00023 0.00000 0.00100 0.00211 1.91714 A20 1.89007 -0.00008 0.00000 -0.01685 -0.01551 1.87456 A21 1.97584 0.00062 0.00000 0.01619 0.01214 1.98797 A22 1.85503 0.00014 0.00000 0.00275 0.00212 1.85715 A23 1.91873 -0.00034 0.00000 -0.00415 -0.00301 1.91571 A24 1.90499 -0.00014 0.00000 0.00005 0.00134 1.90633 A25 1.97072 0.00085 0.00000 0.01235 0.00790 1.97862 A26 1.93568 -0.00008 0.00000 -0.01718 -0.01569 1.91999 A27 1.86354 -0.00012 0.00000 0.01369 0.01451 1.87805 A28 1.92671 -0.00070 0.00000 -0.01594 -0.01483 1.91188 A29 1.89997 -0.00009 0.00000 0.01361 0.01472 1.91469 A30 1.86261 0.00012 0.00000 -0.00573 -0.00621 1.85640 A31 1.88370 0.00102 0.00000 0.00536 0.00520 1.88890 A32 1.85532 0.00020 0.00000 0.01282 0.01172 1.86704 A33 1.55143 -0.00073 0.00000 -0.03174 -0.03122 1.52021 A34 1.79603 0.00079 0.00000 0.00209 0.00251 1.79855 A35 2.19574 0.00042 0.00000 0.01392 0.01355 2.20929 A36 1.86779 -0.00079 0.00000 -0.00331 -0.00289 1.86490 A37 2.09353 0.00033 0.00000 -0.00017 -0.00036 2.09317 A38 1.89118 0.00044 0.00000 0.00156 -0.00023 1.89095 A39 1.57190 -0.00042 0.00000 -0.03316 -0.03218 1.53972 A40 1.67229 0.00067 0.00000 0.06065 0.06129 1.73357 A41 2.19267 -0.00021 0.00000 0.01129 0.01075 2.20341 A42 1.86787 0.00025 0.00000 0.00899 0.00873 1.87660 A43 2.12596 -0.00033 0.00000 -0.03213 -0.03157 2.09439 A44 1.90414 -0.00082 0.00000 -0.01071 -0.01088 1.89326 A45 2.02771 0.00026 0.00000 0.00408 0.00416 2.03187 A46 2.35131 0.00056 0.00000 0.00664 0.00672 2.35803 A47 1.90118 0.00034 0.00000 -0.00009 -0.00068 1.90050 A48 2.03196 -0.00067 0.00000 -0.00708 -0.00695 2.02501 A49 2.35004 0.00033 0.00000 0.00714 0.00726 2.35730 D1 -2.93331 -0.00035 0.00000 -0.02690 -0.02688 -2.96019 D2 0.62008 -0.00028 0.00000 -0.02831 -0.02887 0.59121 D3 -1.14521 0.00048 0.00000 0.00515 0.00562 -1.13959 D4 0.05392 -0.00059 0.00000 -0.05707 -0.05758 -0.00366 D5 -2.67588 -0.00051 0.00000 -0.05847 -0.05956 -2.73544 D6 1.84203 0.00024 0.00000 -0.02501 -0.02508 1.81695 D7 0.04148 -0.00013 0.00000 -0.03021 -0.03011 0.01137 D8 3.01572 -0.00001 0.00000 -0.03878 -0.03805 2.97767 D9 -2.94346 -0.00017 0.00000 -0.01079 -0.01195 -2.95541 D10 0.03078 -0.00004 0.00000 -0.01936 -0.01989 0.01089 D11 -0.72914 -0.00037 0.00000 0.12773 0.12772 -0.60142 D12 -2.90209 -0.00002 0.00000 0.15281 0.15336 -2.74873 D13 1.35829 -0.00006 0.00000 0.16076 0.16077 1.51906 D14 2.81086 0.00001 0.00000 0.12503 0.12477 2.93563 D15 0.63792 0.00036 0.00000 0.15011 0.15040 0.78832 D16 -1.38490 0.00033 0.00000 0.15806 0.15782 -1.22708 D17 1.05560 -0.00004 0.00000 0.10821 0.10740 1.16300 D18 -1.11735 0.00031 0.00000 0.13330 0.13303 -0.98432 D19 -3.14017 0.00027 0.00000 0.14124 0.14045 -2.99972 D20 0.87963 0.00143 0.00000 0.07896 0.07912 0.95875 D21 3.11174 0.00114 0.00000 0.07764 0.07753 -3.09391 D22 -1.04214 0.00080 0.00000 0.04521 0.04474 -0.99740 D23 3.00996 0.00071 0.00000 0.07021 0.07082 3.08077 D24 -1.04112 0.00041 0.00000 0.06889 0.06923 -0.97189 D25 1.08819 0.00008 0.00000 0.03647 0.03644 1.12463 D26 -1.20802 0.00088 0.00000 0.04681 0.04797 -1.16004 D27 1.02410 0.00059 0.00000 0.04549 0.04638 1.07048 D28 -3.12978 0.00025 0.00000 0.01306 0.01359 -3.11619 D29 2.95380 0.00007 0.00000 0.00628 0.00634 2.96014 D30 -0.02237 0.00020 0.00000 0.02404 0.02422 0.00186 D31 -0.57225 0.00026 0.00000 -0.00503 -0.00454 -0.57679 D32 2.73477 0.00038 0.00000 0.01273 0.01335 2.74812 D33 1.14466 -0.00016 0.00000 0.01034 0.00966 1.15433 D34 -1.83150 -0.00003 0.00000 0.02810 0.02755 -1.80395 D35 2.56089 -0.00004 0.00000 0.11700 0.11647 2.67736 D36 -1.70449 -0.00004 0.00000 0.11145 0.11154 -1.59295 D37 0.41036 0.00013 0.00000 0.11016 0.11009 0.52045 D38 -0.95228 0.00017 0.00000 0.10788 0.10765 -0.84463 D39 1.06552 0.00017 0.00000 0.10232 0.10272 1.16825 D40 -3.10281 0.00033 0.00000 0.10103 0.10127 -3.00154 D41 0.82184 0.00016 0.00000 0.10739 0.10724 0.92908 D42 2.83964 0.00016 0.00000 0.10184 0.10231 2.94195 D43 -1.32869 0.00032 0.00000 0.10055 0.10086 -1.22783 D44 -1.11987 0.00036 0.00000 0.06377 0.06346 -1.05641 D45 2.94399 0.00013 0.00000 0.05766 0.05784 3.00184 D46 0.84052 -0.00012 0.00000 0.06568 0.06567 0.90619 D47 3.04741 -0.00001 0.00000 0.05566 0.05514 3.10255 D48 0.82809 -0.00024 0.00000 0.04956 0.04952 0.87762 D49 -1.27538 -0.00048 0.00000 0.05758 0.05735 -1.21803 D50 1.00370 -0.00020 0.00000 0.05318 0.05186 1.05557 D51 -1.21562 -0.00042 0.00000 0.04708 0.04625 -1.16937 D52 2.96410 -0.00067 0.00000 0.05510 0.05407 3.01817 D53 0.21394 -0.00043 0.00000 -0.16591 -0.16614 0.04780 D54 2.39178 -0.00044 0.00000 -0.19164 -0.19220 2.19958 D55 -1.85236 -0.00074 0.00000 -0.19966 -0.19965 -2.05200 D56 -1.93454 -0.00032 0.00000 -0.17564 -0.17534 -2.10988 D57 0.24330 -0.00033 0.00000 -0.20138 -0.20140 0.04190 D58 2.28234 -0.00063 0.00000 -0.20939 -0.20885 2.07350 D59 2.32036 -0.00022 0.00000 -0.17664 -0.17696 2.14340 D60 -1.78498 -0.00024 0.00000 -0.20238 -0.20302 -1.98800 D61 0.25406 -0.00054 0.00000 -0.21039 -0.21046 0.04360 D62 0.00113 0.00044 0.00000 0.03245 0.03229 0.03343 D63 -3.13503 0.00029 0.00000 0.03226 0.03206 -3.10297 D64 0.00662 -0.00014 0.00000 -0.03736 -0.03736 -0.03075 D65 -3.13628 -0.00049 0.00000 -0.06112 -0.06085 3.08605 D66 0.13687 0.00009 0.00000 -0.07381 -0.07402 0.06285 D67 -1.67553 0.00040 0.00000 -0.03666 -0.03631 -1.71184 D68 1.92254 0.00112 0.00000 -0.00150 -0.00122 1.92132 D69 1.89486 -0.00052 0.00000 -0.09914 -0.09982 1.79504 D70 0.08246 -0.00021 0.00000 -0.06199 -0.06211 0.02035 D71 -2.60266 0.00051 0.00000 -0.02683 -0.02701 -2.62967 D72 -1.77325 -0.00055 0.00000 -0.08026 -0.08066 -1.85391 D73 2.69753 -0.00024 0.00000 -0.04311 -0.04296 2.65458 D74 0.01242 0.00047 0.00000 -0.00795 -0.00786 0.00456 D75 -1.96337 -0.00048 0.00000 0.01439 0.01508 -1.94829 D76 1.17987 -0.00004 0.00000 0.04431 0.04498 1.22485 D77 -0.01218 -0.00021 0.00000 0.02827 0.02807 0.01589 D78 3.13106 0.00023 0.00000 0.05819 0.05797 -3.09416 D79 2.63972 -0.00019 0.00000 0.05098 0.05078 2.69050 D80 -0.50023 0.00025 0.00000 0.08090 0.08068 -0.41955 D81 1.93265 0.00020 0.00000 0.01132 0.01126 1.94391 D82 -1.21580 0.00040 0.00000 0.01152 0.01152 -1.20428 D83 -0.00882 -0.00058 0.00000 -0.01473 -0.01469 -0.02350 D84 3.12592 -0.00038 0.00000 -0.01452 -0.01443 3.11150 D85 -2.71522 0.00007 0.00000 0.00554 0.00523 -2.70999 D86 0.41952 0.00027 0.00000 0.00574 0.00549 0.42501 Item Value Threshold Converged? Maximum Force 0.006735 0.000450 NO RMS Force 0.000907 0.000300 NO Maximum Displacement 0.401032 0.001800 NO RMS Displacement 0.076051 0.001200 NO Predicted change in Energy=-2.285901D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.587324 2.407950 0.024972 2 6 0 1.799670 2.048663 0.590371 3 6 0 1.106597 4.678060 0.673327 4 6 0 0.219455 3.775650 0.072633 5 1 0 -0.015539 1.731763 -0.597289 6 1 0 -0.656656 4.100770 -0.504256 7 1 0 0.938339 5.763941 0.578409 8 1 0 2.199847 1.033522 0.423559 9 6 0 1.951133 4.242903 1.821047 10 1 0 2.888314 4.860846 1.860723 11 1 0 1.380054 4.470184 2.764742 12 6 0 2.310996 2.761765 1.796508 13 1 0 3.425660 2.644735 1.868335 14 1 0 1.879409 2.251194 2.702441 15 8 0 1.941799 3.501133 -2.804562 16 6 0 2.680228 4.477508 -0.788649 17 6 0 3.079664 3.128822 -0.779627 18 1 0 3.180114 5.308977 -0.283010 19 1 0 3.940870 2.713058 -0.249136 20 6 0 2.630128 2.519974 -2.060470 21 8 0 2.729926 1.418308 -2.576011 22 6 0 1.973290 4.709323 -2.077064 23 8 0 1.466790 5.676014 -2.622551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385116 0.000000 3 C 2.417314 2.720470 0.000000 4 C 1.417111 2.397419 1.400785 0.000000 5 H 1.099037 2.192247 3.399165 2.163676 0.000000 6 H 2.166382 3.382734 2.197505 1.098214 2.455989 7 H 3.419383 3.813833 1.102932 2.173914 4.307042 8 H 2.155958 1.103847 3.813166 3.400642 2.537244 9 C 2.907390 2.520356 1.489921 2.504793 4.002746 10 H 3.831610 3.272203 2.148915 3.390829 4.925987 11 H 3.519598 3.281422 2.119436 3.012776 4.555204 12 C 2.496911 1.491554 2.526717 2.893830 3.493412 13 H 3.392669 2.152286 3.307644 3.844902 4.330666 14 H 2.977062 2.123256 3.256412 3.463424 3.840424 15 O 3.322035 3.695327 3.765426 3.364533 3.440043 16 C 3.053735 2.928543 2.157292 2.699966 3.852647 17 C 2.716394 2.163798 2.899001 3.053773 3.400780 18 H 3.902995 3.646651 2.368989 3.353069 4.807018 19 H 3.378534 2.393935 3.570052 3.883499 4.091127 20 C 2.921414 2.817578 3.801595 3.455169 3.124376 21 O 3.512157 3.359865 4.880510 4.344519 3.398701 22 C 3.411124 3.771533 2.883883 2.927264 3.874407 23 O 4.296868 4.857093 3.462436 3.525797 4.675050 6 7 8 9 10 6 H 0.000000 7 H 2.546038 0.000000 8 H 4.292839 4.898188 0.000000 9 C 3.496828 2.209855 3.509267 0.000000 10 H 4.328701 2.502461 4.145822 1.123270 0.000000 11 H 3.869238 2.578560 4.238378 1.126210 1.801309 12 C 3.986654 3.518666 2.210014 1.524426 2.177972 13 H 4.941107 4.192866 2.487167 2.174996 2.280340 14 H 4.487256 4.211475 2.603595 2.179198 2.921757 15 O 3.521781 4.191864 4.071420 4.684717 4.950717 16 C 3.370105 2.560847 3.682561 2.719767 2.685036 17 C 3.870479 3.656965 2.571384 3.046025 3.163538 18 H 4.028588 2.444298 4.442936 2.659692 2.209426 19 H 4.809166 4.359806 2.510881 3.253480 3.189416 20 C 3.965308 4.511003 2.926616 4.300662 4.574068 21 O 4.791316 5.660801 3.070255 5.283841 5.617897 22 C 3.124208 3.038894 4.451511 3.925978 4.045540 23 O 3.387860 3.245480 5.600794 4.694035 4.773361 11 12 13 14 15 11 H 0.000000 12 C 2.173207 0.000000 13 H 2.884496 1.123090 0.000000 14 H 2.275337 1.125907 1.800417 0.000000 15 O 5.680825 4.674699 4.977071 5.647418 0.000000 16 C 3.783793 3.124602 3.312747 4.217285 2.358494 17 C 4.153370 2.713310 2.713993 3.786244 2.352385 18 H 3.637661 3.401183 3.433186 4.467078 3.340651 19 H 4.327670 2.616012 2.180319 3.629703 3.338795 20 C 5.352445 3.877703 4.010479 4.829197 1.410724 21 O 6.297598 4.593397 4.662658 5.411020 2.238647 22 C 4.883871 4.348745 4.683810 5.375395 1.410662 23 O 5.521275 5.360374 5.761414 6.344698 2.233577 16 17 18 19 20 16 C 0.000000 17 C 1.406622 0.000000 18 H 1.094028 2.238257 0.000000 19 H 2.234630 1.093597 2.705307 0.000000 20 C 2.334947 1.487728 3.352668 2.244160 0.000000 21 O 3.543421 2.505028 4.538482 2.925253 1.220414 22 C 1.487788 2.324949 2.243800 3.346305 2.285817 23 O 2.504405 3.533542 2.922952 4.531366 3.410260 21 22 23 21 O 0.000000 22 C 3.413535 0.000000 23 O 4.441366 1.220078 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 0.864738 -0.659372 1.463705 2 6 0 1.300889 -1.337315 0.337333 3 6 0 1.332064 1.381758 0.255895 4 6 0 0.886294 0.757120 1.427780 5 1 0 0.352697 -1.147515 2.304782 6 1 0 0.400890 1.307272 2.244964 7 1 0 1.202937 2.469419 0.126369 8 1 0 1.139570 -2.426544 0.259661 9 6 0 2.392868 0.743707 -0.573230 10 1 0 2.290705 1.072750 -1.642355 11 1 0 3.384550 1.137278 -0.212652 12 6 0 2.400910 -0.778990 -0.501094 13 1 0 2.346830 -1.204556 -1.539025 14 1 0 3.375955 -1.133146 -0.063457 15 8 0 -2.156110 -0.036131 0.230028 16 6 0 -0.293004 0.723102 -1.000782 17 6 0 -0.263020 -0.683185 -1.007406 18 1 0 0.107662 1.387461 -1.772138 19 1 0 0.182699 -1.316796 -1.779304 20 6 0 -1.449666 -1.160075 -0.247286 21 8 0 -1.917115 -2.252926 0.029438 22 6 0 -1.499281 1.125124 -0.228263 23 8 0 -2.029432 2.186948 0.054690 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2541322 0.8501339 0.6461090 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.9081378690 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.503953371593E-01 A.U. after 15 cycles Convg = 0.3974D-08 -V/T = 0.9989 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 -0.007639401 0.023960486 -0.000078658 2 6 0.001565980 -0.005647284 0.003164928 3 6 -0.011052835 -0.009051187 -0.005897063 4 6 0.012532493 -0.010427431 0.004440370 5 1 0.002101363 -0.003006383 0.000819734 6 1 0.000147359 0.003387442 0.000806361 7 1 -0.000291451 -0.000825852 -0.000211595 8 1 0.000608371 0.000608031 -0.000183531 9 6 -0.000265120 -0.000847106 0.001086893 10 1 -0.000237319 -0.000149844 0.000288033 11 1 0.000112973 -0.000433169 -0.000009550 12 6 -0.000139457 0.001760721 -0.001362991 13 1 -0.000297615 -0.000358822 0.000321068 14 1 -0.000457672 0.000771400 -0.000263053 15 8 0.000430726 -0.000388757 -0.001284838 16 6 0.002217475 0.000071178 0.000068250 17 6 0.004280757 -0.001259797 -0.000398680 18 1 0.000592357 -0.000638234 -0.000148745 19 1 0.000036272 0.000526939 0.000092198 20 6 -0.002868621 0.003393499 -0.000020834 21 8 -0.000126438 0.000760216 0.000182446 22 6 -0.000472268 -0.002559803 -0.001936396 23 8 -0.000777930 0.000353756 0.000525654 ------------------------------------------------------------------- Cartesian Forces: Max 0.023960486 RMS 0.004336443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014405300 RMS 0.001888694 Search for a saddle point. Step number 26 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 19 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05330 -0.00312 0.00533 0.00674 0.00745 Eigenvalues --- 0.00943 0.01361 0.01887 0.02063 0.02160 Eigenvalues --- 0.02455 0.02941 0.03177 0.03484 0.03662 Eigenvalues --- 0.03687 0.03782 0.03847 0.03959 0.04199 Eigenvalues --- 0.04321 0.04499 0.04875 0.05113 0.05787 Eigenvalues --- 0.06327 0.06782 0.07192 0.07369 0.07588 Eigenvalues --- 0.08187 0.09243 0.10204 0.11352 0.12664 Eigenvalues --- 0.14522 0.16179 0.17177 0.18587 0.24168 Eigenvalues --- 0.27028 0.29311 0.30268 0.31234 0.31500 Eigenvalues --- 0.32113 0.32206 0.32325 0.32399 0.32835 Eigenvalues --- 0.33092 0.34188 0.35683 0.36996 0.37180 Eigenvalues --- 0.39820 0.42073 0.42414 0.42651 0.53410 Eigenvalues --- 0.56872 1.11620 1.12812 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D85 D67 1 0.60133 0.48853 -0.15656 -0.14327 0.14242 D86 D73 A39 D37 D32 1 -0.13973 0.13831 -0.13025 -0.12674 0.12639 RFO step: Lambda0=3.309744036D-06 Lambda=-5.89427300D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.868 Iteration 1 RMS(Cart)= 0.08625042 RMS(Int)= 0.00358177 Iteration 2 RMS(Cart)= 0.00447002 RMS(Int)= 0.00107147 Iteration 3 RMS(Cart)= 0.00001158 RMS(Int)= 0.00107141 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00107141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61749 0.00297 0.00000 0.03824 0.03913 2.65662 R2 2.67795 -0.01441 0.00000 -0.09503 -0.09403 2.58392 R3 2.07688 0.00023 0.00000 0.00539 0.00539 2.08227 R4 2.08597 -0.00031 0.00000 -0.00426 -0.00426 2.08171 R5 2.81863 -0.00206 0.00000 -0.00743 -0.00809 2.81054 R6 4.08899 0.00144 0.00000 0.09326 0.09275 4.18174 R7 2.64710 -0.01221 0.00000 -0.03012 -0.03007 2.61703 R8 2.08424 -0.00075 0.00000 -0.00011 -0.00011 2.08413 R9 2.81554 0.00061 0.00000 -0.00154 -0.00138 2.81416 R10 4.07669 0.00214 0.00000 -0.01883 -0.01858 4.05811 R11 2.07532 0.00046 0.00000 0.01022 0.01022 2.08555 R12 2.12267 -0.00027 0.00000 -0.00400 -0.00400 2.11868 R13 2.12823 -0.00015 0.00000 0.00107 0.00107 2.12929 R14 2.88075 -0.00304 0.00000 -0.00613 -0.00675 2.87399 R15 2.12233 -0.00024 0.00000 0.00079 0.00079 2.12312 R16 2.12765 -0.00039 0.00000 -0.00169 -0.00169 2.12597 R17 2.66588 -0.00124 0.00000 -0.01286 -0.01290 2.65299 R18 2.66577 -0.00147 0.00000 -0.01198 -0.01174 2.65403 R19 2.65813 -0.00180 0.00000 0.00351 0.00310 2.66123 R20 2.06741 -0.00028 0.00000 -0.00626 -0.00626 2.06115 R21 2.81151 0.00199 0.00000 0.00882 0.00902 2.82053 R22 2.06660 -0.00013 0.00000 -0.00163 -0.00163 2.06497 R23 2.81140 0.00075 0.00000 0.00363 0.00336 2.81476 R24 2.30625 -0.00077 0.00000 0.00065 0.00065 2.30689 R25 2.30561 0.00037 0.00000 0.00131 0.00131 2.30692 A1 2.05311 0.00176 0.00000 0.02393 0.02332 2.07643 A2 2.15513 -0.00472 0.00000 -0.10769 -0.10766 2.04746 A3 2.06060 0.00298 0.00000 0.08733 0.08771 2.14830 A4 2.08768 0.00212 0.00000 0.01179 0.01123 2.09891 A5 2.10148 -0.00233 0.00000 -0.00633 -0.00679 2.09469 A6 1.70099 -0.00202 0.00000 -0.01805 -0.01937 1.68163 A7 2.02372 0.00025 0.00000 0.01535 0.01510 2.03882 A8 1.72030 -0.00087 0.00000 -0.02535 -0.02361 1.69669 A9 1.64139 0.00277 0.00000 -0.00928 -0.01031 1.63108 A10 2.09525 -0.00041 0.00000 0.00051 0.00093 2.09618 A11 2.09574 0.00073 0.00000 -0.00376 -0.00483 2.09091 A12 1.68250 -0.00006 0.00000 0.05982 0.05925 1.74175 A13 2.02675 -0.00052 0.00000 -0.01168 -0.01190 2.01485 A14 1.71579 -0.00052 0.00000 -0.01486 -0.01402 1.70177 A15 1.65230 0.00114 0.00000 -0.00800 -0.00863 1.64367 A16 2.06210 0.00225 0.00000 -0.00251 -0.00388 2.05821 A17 2.06593 0.00244 0.00000 0.07857 0.07927 2.14520 A18 2.14097 -0.00462 0.00000 -0.07283 -0.07229 2.06869 A19 1.91714 0.00065 0.00000 0.00807 0.00897 1.92611 A20 1.87456 0.00007 0.00000 -0.00527 -0.00506 1.86950 A21 1.98797 -0.00067 0.00000 -0.00899 -0.01112 1.97685 A22 1.85715 -0.00011 0.00000 0.00628 0.00603 1.86318 A23 1.91571 0.00020 0.00000 0.01168 0.01153 1.92724 A24 1.90633 -0.00012 0.00000 -0.01134 -0.01003 1.89630 A25 1.97862 -0.00162 0.00000 -0.00052 -0.00311 1.97551 A26 1.91999 0.00024 0.00000 -0.00563 -0.00498 1.91501 A27 1.87805 0.00092 0.00000 0.01021 0.01115 1.88920 A28 1.91188 0.00149 0.00000 0.00500 0.00512 1.91700 A29 1.91469 -0.00078 0.00000 -0.00661 -0.00518 1.90951 A30 1.85640 -0.00019 0.00000 -0.00260 -0.00298 1.85342 A31 1.88890 -0.00185 0.00000 -0.01060 -0.01081 1.87809 A32 1.86704 -0.00044 0.00000 0.02339 0.01797 1.88501 A33 1.52021 0.00112 0.00000 0.07595 0.07680 1.59700 A34 1.79855 -0.00107 0.00000 -0.11084 -0.10789 1.69066 A35 2.20929 -0.00005 0.00000 -0.00382 -0.00476 2.20453 A36 1.86490 0.00012 0.00000 -0.00678 -0.00751 1.85738 A37 2.09317 0.00005 0.00000 0.00973 0.01159 2.10476 A38 1.89095 -0.00177 0.00000 -0.03413 -0.03723 1.85373 A39 1.53972 0.00052 0.00000 -0.04224 -0.04027 1.49945 A40 1.73357 0.00105 0.00000 0.05024 0.05049 1.78407 A41 2.20341 0.00103 0.00000 0.01331 0.01197 2.21538 A42 1.87660 -0.00164 0.00000 -0.00957 -0.00869 1.86792 A43 2.09439 0.00082 0.00000 0.01372 0.01380 2.10820 A44 1.89326 0.00248 0.00000 0.01618 0.01556 1.90882 A45 2.03187 -0.00143 0.00000 -0.00647 -0.00616 2.02572 A46 2.35803 -0.00105 0.00000 -0.00969 -0.00939 2.34864 A47 1.90050 0.00091 0.00000 0.01202 0.01199 1.91249 A48 2.02501 0.00004 0.00000 0.00083 0.00069 2.02570 A49 2.35730 -0.00094 0.00000 -0.01216 -0.01231 2.34499 D1 -2.96019 0.00037 0.00000 0.03975 0.04066 -2.91953 D2 0.59121 0.00018 0.00000 -0.02166 -0.02164 0.56957 D3 -1.13959 -0.00132 0.00000 0.00185 0.00365 -1.13594 D4 -0.00366 0.00088 0.00000 0.07258 0.07193 0.06827 D5 -2.73544 0.00069 0.00000 0.01116 0.00963 -2.72581 D6 1.81695 -0.00081 0.00000 0.03467 0.03491 1.85186 D7 0.01137 -0.00025 0.00000 -0.01513 -0.01513 -0.00376 D8 2.97767 -0.00033 0.00000 -0.00298 -0.00185 2.97582 D9 -2.95541 0.00010 0.00000 -0.02529 -0.02677 -2.98218 D10 0.01089 0.00002 0.00000 -0.01315 -0.01349 -0.00260 D11 -0.60142 0.00179 0.00000 0.10903 0.10877 -0.49265 D12 -2.74873 0.00083 0.00000 0.10713 0.10805 -2.64068 D13 1.51906 0.00042 0.00000 0.10751 0.10805 1.62711 D14 2.93563 0.00116 0.00000 0.05034 0.04919 2.98483 D15 0.78832 0.00020 0.00000 0.04843 0.04848 0.83680 D16 -1.22708 -0.00021 0.00000 0.04881 0.04848 -1.17860 D17 1.16300 0.00068 0.00000 0.08097 0.07872 1.24172 D18 -0.98432 -0.00028 0.00000 0.07907 0.07801 -0.90631 D19 -2.99972 -0.00070 0.00000 0.07945 0.07801 -2.92171 D20 0.95875 -0.00259 0.00000 0.09754 0.09630 1.05505 D21 -3.09391 -0.00167 0.00000 0.08772 0.08830 -3.00561 D22 -0.99740 -0.00069 0.00000 0.09738 0.09734 -0.90006 D23 3.08077 -0.00112 0.00000 0.09892 0.09796 -3.10445 D24 -0.97189 -0.00019 0.00000 0.08910 0.08996 -0.88192 D25 1.12463 0.00079 0.00000 0.09876 0.09900 1.22363 D26 -1.16004 -0.00043 0.00000 0.10877 0.10798 -1.05207 D27 1.07048 0.00050 0.00000 0.09895 0.09998 1.17046 D28 -3.11619 0.00148 0.00000 0.10861 0.10902 -3.00717 D29 2.96014 0.00039 0.00000 0.01216 0.01226 2.97239 D30 0.00186 -0.00032 0.00000 -0.01707 -0.01631 -0.01445 D31 -0.57679 -0.00031 0.00000 -0.03358 -0.03354 -0.61033 D32 2.74812 -0.00101 0.00000 -0.06281 -0.06211 2.68601 D33 1.15433 0.00114 0.00000 -0.00758 -0.00879 1.14553 D34 -1.80395 0.00044 0.00000 -0.03681 -0.03736 -1.84131 D35 2.67736 0.00053 0.00000 0.12472 0.12438 2.80174 D36 -1.59295 0.00077 0.00000 0.13344 0.13337 -1.45958 D37 0.52045 0.00024 0.00000 0.10969 0.11045 0.63090 D38 -0.84463 -0.00013 0.00000 0.08330 0.08336 -0.76127 D39 1.16825 0.00011 0.00000 0.09202 0.09236 1.26060 D40 -3.00154 -0.00042 0.00000 0.06827 0.06943 -2.93211 D41 0.92908 -0.00023 0.00000 0.06023 0.06117 0.99025 D42 2.94195 0.00002 0.00000 0.06895 0.07016 3.01212 D43 -1.22783 -0.00051 0.00000 0.04520 0.04724 -1.18059 D44 -1.05641 0.00006 0.00000 0.12855 0.13085 -0.92557 D45 3.00184 -0.00021 0.00000 0.10235 0.10166 3.10349 D46 0.90619 -0.00044 0.00000 0.08261 0.08438 0.99057 D47 3.10255 0.00061 0.00000 0.11691 0.11845 -3.06218 D48 0.87762 0.00035 0.00000 0.09070 0.08926 0.96688 D49 -1.21803 0.00011 0.00000 0.07097 0.07199 -1.14604 D50 1.05557 0.00099 0.00000 0.13301 0.13450 1.19006 D51 -1.16937 0.00073 0.00000 0.10681 0.10531 -1.06406 D52 3.01817 0.00050 0.00000 0.08707 0.08803 3.10620 D53 0.04780 0.00031 0.00000 -0.12783 -0.12748 -0.07967 D54 2.19958 0.00059 0.00000 -0.13177 -0.13232 2.06726 D55 -2.05200 0.00077 0.00000 -0.13583 -0.13596 -2.18797 D56 -2.10988 -0.00021 0.00000 -0.14091 -0.14001 -2.24989 D57 0.04190 0.00006 0.00000 -0.14484 -0.14486 -0.10296 D58 2.07350 0.00024 0.00000 -0.14890 -0.14850 1.92500 D59 2.14340 -0.00012 0.00000 -0.14859 -0.14799 1.99542 D60 -1.98800 0.00015 0.00000 -0.15253 -0.15283 -2.14084 D61 0.04360 0.00033 0.00000 -0.15659 -0.15647 -0.11288 D62 0.03343 -0.00067 0.00000 -0.03207 -0.03257 0.00085 D63 -3.10297 -0.00080 0.00000 -0.03497 -0.03591 -3.13888 D64 -0.03075 0.00061 0.00000 0.03640 0.03680 0.00606 D65 3.08605 0.00085 0.00000 0.05933 0.06001 -3.13713 D66 0.06285 -0.00122 0.00000 -0.15003 -0.14833 -0.08548 D67 -1.71184 -0.00098 0.00000 -0.07234 -0.07043 -1.78227 D68 1.92132 -0.00150 0.00000 -0.11171 -0.11075 1.81057 D69 1.79504 -0.00012 0.00000 -0.03286 -0.03321 1.76184 D70 0.02035 0.00013 0.00000 0.04483 0.04469 0.06504 D71 -2.62967 -0.00040 0.00000 0.00546 0.00436 -2.62531 D72 -1.85391 0.00013 0.00000 -0.03181 -0.03119 -1.88511 D73 2.65458 0.00037 0.00000 0.04588 0.04670 2.70128 D74 0.00456 -0.00015 0.00000 0.00652 0.00638 0.01093 D75 -1.94829 0.00064 0.00000 -0.00288 -0.00171 -1.95000 D76 1.22485 0.00031 0.00000 -0.03245 -0.03126 1.19360 D77 0.01589 -0.00026 0.00000 -0.02647 -0.02679 -0.01090 D78 -3.09416 -0.00060 0.00000 -0.05604 -0.05634 3.13269 D79 2.69050 -0.00007 0.00000 -0.02976 -0.03015 2.66035 D80 -0.41955 -0.00040 0.00000 -0.05933 -0.05970 -0.47925 D81 1.94391 -0.00152 0.00000 -0.00433 -0.00718 1.93673 D82 -1.20428 -0.00135 0.00000 -0.00061 -0.00293 -1.20721 D83 -0.02350 0.00049 0.00000 0.01532 0.01576 -0.00774 D84 3.11150 0.00065 0.00000 0.01904 0.02001 3.13151 D85 -2.70999 -0.00013 0.00000 -0.02156 -0.02151 -2.73150 D86 0.42501 0.00004 0.00000 -0.01784 -0.01726 0.40775 Item Value Threshold Converged? Maximum Force 0.014405 0.000450 NO RMS Force 0.001889 0.000300 NO Maximum Displacement 0.310105 0.001800 NO RMS Displacement 0.086160 0.001200 NO Predicted change in Energy=-4.780843D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578783 2.403649 0.058984 2 6 0 1.801707 2.037131 0.647589 3 6 0 1.100292 4.640634 0.593004 4 6 0 0.226950 3.724658 0.030742 5 1 0 0.026004 1.622093 -0.486692 6 1 0 -0.636037 4.103202 -0.543664 7 1 0 0.934640 5.721767 0.451448 8 1 0 2.206165 1.022937 0.501526 9 6 0 1.889148 4.266850 1.799521 10 1 0 2.772826 4.947296 1.913963 11 1 0 1.227620 4.440227 2.695032 12 6 0 2.335450 2.812958 1.798757 13 1 0 3.457625 2.758636 1.804895 14 1 0 1.992093 2.316033 2.747877 15 8 0 1.930110 3.596135 -2.803168 16 6 0 2.762345 4.433238 -0.750928 17 6 0 3.098284 3.067386 -0.820167 18 1 0 3.320359 5.209825 -0.226341 19 1 0 3.930698 2.569631 -0.316783 20 6 0 2.575268 2.554877 -2.117248 21 8 0 2.592516 1.471685 -2.679958 22 6 0 2.017867 4.748743 -2.005495 23 8 0 1.496701 5.755470 -2.458451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405822 0.000000 3 C 2.358231 2.696886 0.000000 4 C 1.367351 2.389164 1.384875 0.000000 5 H 1.101888 2.147550 3.381040 2.174603 0.000000 6 H 2.174270 3.410327 2.143755 1.103623 2.568550 7 H 3.360145 3.790359 1.102872 2.160154 4.302680 8 H 2.179584 1.101595 3.784053 3.382045 2.467522 9 C 2.866713 2.511223 1.489191 2.487057 3.961416 10 H 3.837305 3.319011 2.153217 3.394532 4.936106 11 H 3.393728 3.208812 2.115396 2.934591 4.416914 12 C 2.506037 1.487272 2.513932 2.898766 3.460488 13 H 3.385551 2.145225 3.250787 3.810259 4.280084 14 H 3.038958 2.127262 3.292804 3.533097 3.848310 15 O 3.382310 3.788760 3.648774 3.308824 3.590059 16 C 3.089197 2.935985 2.147460 2.746148 3.931911 17 C 2.749789 2.212881 2.909319 3.066042 3.411596 18 H 3.933482 3.624368 2.433927 3.441075 4.877744 19 H 3.376994 2.397117 3.623253 3.895203 4.021608 20 C 2.957162 2.917324 3.724433 3.390700 3.166630 21 O 3.524980 3.466652 4.793876 4.244960 3.379352 22 C 3.439840 3.799792 2.757867 2.898689 4.006273 23 O 4.291242 4.854540 3.272824 3.454352 4.809947 6 7 8 9 10 6 H 0.000000 7 H 2.465162 0.000000 8 H 4.319557 4.868089 0.000000 9 C 3.448746 2.201174 3.508314 0.000000 10 H 4.286346 2.473395 4.209118 1.121155 0.000000 11 H 3.751794 2.600356 4.176948 1.126774 1.804120 12 C 3.997674 3.498383 2.214430 1.520852 2.181735 13 H 4.907306 4.120366 2.505509 2.175973 2.295883 14 H 4.575509 4.241559 2.600772 2.171559 2.868536 15 O 3.456527 4.012704 4.197447 4.651481 4.978667 16 C 3.420655 2.539000 3.675342 2.700916 2.714039 17 C 3.885167 3.652958 2.592783 3.124658 3.333984 18 H 4.120483 2.532418 4.393319 2.653617 2.224773 19 H 4.822694 4.416163 2.456808 3.395176 3.459795 20 C 3.896916 4.395344 3.056314 4.329283 4.691839 21 O 4.681045 5.533304 3.236122 5.326669 5.763375 22 C 3.097882 2.855998 4.494691 3.837569 3.996441 23 O 3.308318 2.963876 5.626871 4.527728 4.625975 11 12 13 14 15 11 H 0.000000 12 C 2.163007 0.000000 13 H 2.931384 1.123506 0.000000 14 H 2.258188 1.125014 1.798025 0.000000 15 O 5.606798 4.685657 4.926353 5.697069 0.000000 16 C 3.772277 3.050974 3.133678 4.161428 2.367497 17 C 4.211971 2.739601 2.667471 3.810397 2.361461 18 H 3.675086 3.288775 3.186391 4.357097 3.343176 19 H 4.458339 2.660740 2.181981 3.635195 3.352338 20 C 5.341230 3.931821 4.025330 4.905770 1.403899 21 O 6.290127 4.682306 4.745373 5.525832 2.228733 22 C 4.776466 4.280241 4.533487 5.339783 1.404452 23 O 5.325473 5.242680 5.567976 6.259472 2.229215 16 17 18 19 20 16 C 0.000000 17 C 1.408262 0.000000 18 H 1.090715 2.234277 0.000000 19 H 2.241999 1.092733 2.711331 0.000000 20 C 2.330251 1.489507 3.343567 2.253681 0.000000 21 O 3.538474 2.502176 4.530307 2.929302 1.220756 22 C 1.492558 2.323632 2.252660 3.355473 2.266325 23 O 2.503155 3.531974 2.933560 4.545398 3.394631 21 22 23 21 O 0.000000 22 C 3.394735 0.000000 23 O 4.427266 1.220771 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 0.900418 -0.731272 1.437796 2 6 0 1.356415 -1.374342 0.273810 3 6 0 1.252750 1.319986 0.328988 4 6 0 0.846791 0.634813 1.461955 5 1 0 0.465637 -1.364432 2.227879 6 1 0 0.361168 1.201561 2.274944 7 1 0 1.076788 2.405589 0.246340 8 1 0 1.215189 -2.459531 0.147592 9 6 0 2.373730 0.789003 -0.495118 10 1 0 2.346524 1.234164 -1.523749 11 1 0 3.331914 1.137655 -0.015590 12 6 0 2.394105 -0.729641 -0.574447 13 1 0 2.268647 -1.057362 -1.641744 14 1 0 3.401725 -1.107604 -0.246574 15 8 0 -2.160272 0.034413 0.218810 16 6 0 -0.268058 0.683796 -1.047236 17 6 0 -0.306879 -0.723856 -1.032775 18 1 0 0.145442 1.310422 -1.838448 19 1 0 0.118098 -1.400109 -1.778525 20 6 0 -1.504026 -1.118961 -0.239451 21 8 0 -2.008463 -2.184619 0.077032 22 6 0 -1.439003 1.146423 -0.245616 23 8 0 -1.877340 2.240702 0.071711 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573003 0.8559094 0.6538514 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7163098249 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.489702586573E-01 A.U. after 15 cycles Convg = 0.8231D-08 -V/T = 0.9990 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 0.019291097 -0.041747929 0.003888974 2 6 -0.007626873 0.005212169 -0.006872452 3 6 0.009659954 0.015420358 0.008428595 4 6 -0.015040961 0.024459185 -0.006345659 5 1 -0.002937297 0.002673677 -0.001533049 6 1 -0.000385536 -0.003844602 -0.000940496 7 1 -0.000202498 0.000576854 -0.000968827 8 1 -0.001088030 0.000224241 0.000507580 9 6 -0.001218244 -0.000434208 0.002977131 10 1 0.000418996 -0.000186128 0.000257472 11 1 0.000446314 0.000757524 0.000367053 12 6 0.002969614 -0.000813734 -0.000539620 13 1 0.000113268 -0.000132866 0.000711685 14 1 -0.000818827 -0.000247304 -0.000035561 15 8 -0.001107679 0.000622453 -0.001157601 16 6 -0.002873439 -0.004779921 -0.005603725 17 6 -0.001628237 -0.000317549 0.002675678 18 1 -0.000622849 0.000841717 0.001745284 19 1 0.000363612 0.000776532 -0.001316751 20 6 0.001273846 -0.005814849 0.003353793 21 8 0.000676524 -0.000970225 -0.000128122 22 6 0.000456196 0.006491285 0.000732585 23 8 -0.000118951 0.001233321 -0.000203967 ------------------------------------------------------------------- Cartesian Forces: Max 0.041747929 RMS 0.007385519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029064813 RMS 0.003130400 Search for a saddle point. Step number 27 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 16 17 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05590 -0.00395 0.00303 0.00685 0.00802 Eigenvalues --- 0.00947 0.01355 0.01937 0.01987 0.02180 Eigenvalues --- 0.02452 0.02999 0.03160 0.03575 0.03659 Eigenvalues --- 0.03686 0.03767 0.03885 0.03974 0.04240 Eigenvalues --- 0.04331 0.04560 0.04852 0.05206 0.05792 Eigenvalues --- 0.06369 0.06806 0.07192 0.07369 0.07578 Eigenvalues --- 0.09211 0.10111 0.10366 0.11398 0.12678 Eigenvalues --- 0.14513 0.16204 0.17197 0.18708 0.24413 Eigenvalues --- 0.27027 0.29349 0.30452 0.31331 0.31666 Eigenvalues --- 0.32118 0.32207 0.32325 0.32410 0.32841 Eigenvalues --- 0.33102 0.34775 0.35719 0.37057 0.37241 Eigenvalues --- 0.40243 0.42076 0.42622 0.44656 0.54109 Eigenvalues --- 0.57279 1.11618 1.12824 Eigenvectors required to have negative eigenvalues: R10 R6 D73 D85 D67 1 -0.58291 -0.51393 -0.16076 0.15574 -0.15181 D86 D69 R2 D32 A39 1 0.14933 0.13588 -0.13055 -0.12870 0.12726 RFO step: Lambda0=1.228584107D-04 Lambda=-5.50714431D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.981 Iteration 1 RMS(Cart)= 0.05845147 RMS(Int)= 0.00218276 Iteration 2 RMS(Cart)= 0.00239824 RMS(Int)= 0.00058031 Iteration 3 RMS(Cart)= 0.00000257 RMS(Int)= 0.00058030 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65662 -0.01094 0.00000 -0.05014 -0.04975 2.60687 R2 2.58392 0.02906 0.00000 0.09730 0.09757 2.68149 R3 2.08227 0.00034 0.00000 -0.00230 -0.00230 2.07997 R4 2.08171 -0.00067 0.00000 0.00198 0.00198 2.08369 R5 2.81054 0.00395 0.00000 0.00396 0.00391 2.81444 R6 4.18174 -0.00115 0.00000 0.04339 0.04351 4.22525 R7 2.61703 0.01228 0.00000 0.03034 0.03020 2.64723 R8 2.08413 0.00072 0.00000 0.00367 0.00367 2.08780 R9 2.81416 0.00288 0.00000 0.01145 0.01150 2.82567 R10 4.05811 -0.00023 0.00000 -0.18323 -0.18353 3.87458 R11 2.08555 -0.00053 0.00000 -0.00971 -0.00971 2.07583 R12 2.11868 0.00024 0.00000 -0.00051 -0.00051 2.11817 R13 2.12929 0.00015 0.00000 0.00022 0.00022 2.12952 R14 2.87399 0.00486 0.00000 0.00342 0.00345 2.87745 R15 2.12312 0.00012 0.00000 0.00370 0.00370 2.12682 R16 2.12597 0.00033 0.00000 -0.00083 -0.00083 2.12514 R17 2.65299 0.00538 0.00000 0.02073 0.02098 2.67397 R18 2.65403 0.00421 0.00000 0.00560 0.00581 2.65984 R19 2.66123 0.00259 0.00000 -0.00168 -0.00224 2.65899 R20 2.06115 0.00112 0.00000 0.01158 0.01158 2.07273 R21 2.82053 -0.00010 0.00000 0.00766 0.00755 2.82808 R22 2.06497 -0.00068 0.00000 -0.00278 -0.00278 2.06219 R23 2.81476 -0.00172 0.00000 -0.01293 -0.01297 2.80179 R24 2.30689 0.00093 0.00000 -0.00015 -0.00015 2.30675 R25 2.30692 0.00114 0.00000 0.00062 0.00062 2.30755 A1 2.07643 -0.00227 0.00000 -0.01104 -0.01122 2.06521 A2 2.04746 0.00547 0.00000 0.07574 0.07568 2.12314 A3 2.14830 -0.00319 0.00000 -0.06719 -0.06706 2.08124 A4 2.09891 -0.00274 0.00000 -0.01386 -0.01372 2.08519 A5 2.09469 0.00266 0.00000 0.03985 0.03779 2.13248 A6 1.68163 0.00106 0.00000 -0.02851 -0.02663 1.65500 A7 2.03882 -0.00004 0.00000 -0.02265 -0.02072 2.01810 A8 1.69669 0.00125 0.00000 0.07483 0.07439 1.77109 A9 1.63108 -0.00192 0.00000 -0.05521 -0.05488 1.57620 A10 2.09618 0.00043 0.00000 -0.00427 -0.00426 2.09192 A11 2.09091 -0.00161 0.00000 -0.01779 -0.01885 2.07206 A12 1.74175 -0.00303 0.00000 -0.01605 -0.01556 1.72619 A13 2.01485 0.00164 0.00000 0.00113 0.00074 2.01559 A14 1.70177 0.00124 0.00000 0.00818 0.00799 1.70976 A15 1.64367 0.00087 0.00000 0.05928 0.05912 1.70279 A16 2.05821 -0.00283 0.00000 -0.01073 -0.01146 2.04676 A17 2.14520 -0.00271 0.00000 -0.04724 -0.04688 2.09832 A18 2.06869 0.00548 0.00000 0.05526 0.05546 2.12415 A19 1.92611 0.00002 0.00000 0.00050 0.00154 1.92765 A20 1.86950 0.00050 0.00000 -0.01013 -0.00955 1.85995 A21 1.97685 -0.00026 0.00000 -0.00112 -0.00382 1.97304 A22 1.86318 -0.00031 0.00000 0.01019 0.00980 1.87297 A23 1.92724 -0.00081 0.00000 -0.00225 -0.00136 1.92588 A24 1.89630 0.00092 0.00000 0.00340 0.00403 1.90033 A25 1.97551 0.00412 0.00000 0.00574 0.00268 1.97819 A26 1.91501 -0.00038 0.00000 -0.01075 -0.01006 1.90495 A27 1.88920 -0.00216 0.00000 0.01192 0.01283 1.90203 A28 1.91700 -0.00243 0.00000 -0.01173 -0.01069 1.90631 A29 1.90951 0.00000 0.00000 0.01313 0.01367 1.92318 A30 1.85342 0.00065 0.00000 -0.00875 -0.00909 1.84433 A31 1.87809 0.00215 0.00000 0.00613 0.00608 1.88418 A32 1.88501 0.00133 0.00000 0.02033 0.01975 1.90476 A33 1.59700 -0.00164 0.00000 0.02275 0.02298 1.61999 A34 1.69066 0.00041 0.00000 -0.01836 -0.01778 1.67288 A35 2.20453 -0.00139 0.00000 -0.01678 -0.01728 2.18725 A36 1.85738 0.00177 0.00000 0.00005 0.00006 1.85745 A37 2.10476 -0.00034 0.00000 0.00266 0.00276 2.10751 A38 1.85373 0.00275 0.00000 0.00091 0.00062 1.85435 A39 1.49945 0.00004 0.00000 -0.01815 -0.01795 1.48150 A40 1.78407 -0.00260 0.00000 -0.01455 -0.01440 1.76967 A41 2.21538 -0.00182 0.00000 0.01069 0.01020 2.22558 A42 1.86792 0.00158 0.00000 0.01242 0.01260 1.88052 A43 2.10820 -0.00001 0.00000 -0.00915 -0.00946 2.09874 A44 1.90882 -0.00249 0.00000 -0.01075 -0.01109 1.89773 A45 2.02572 0.00196 0.00000 0.00280 0.00286 2.02858 A46 2.34864 0.00052 0.00000 0.00791 0.00797 2.35661 A47 1.91249 -0.00301 0.00000 -0.00823 -0.00864 1.90385 A48 2.02570 0.00200 0.00000 0.01158 0.01171 2.03741 A49 2.34499 0.00101 0.00000 -0.00332 -0.00319 2.34180 D1 -2.91953 -0.00084 0.00000 -0.03139 -0.03100 -2.95054 D2 0.56957 -0.00046 0.00000 -0.03803 -0.03824 0.53133 D3 -1.13594 0.00064 0.00000 0.03605 0.03691 -1.09903 D4 0.06827 -0.00107 0.00000 -0.05474 -0.05500 0.01327 D5 -2.72581 -0.00069 0.00000 -0.06138 -0.06224 -2.78805 D6 1.85186 0.00041 0.00000 0.01270 0.01292 1.86478 D7 -0.00376 0.00017 0.00000 -0.01579 -0.01568 -0.01944 D8 2.97582 0.00021 0.00000 -0.03022 -0.02940 2.94642 D9 -2.98218 -0.00040 0.00000 -0.00463 -0.00544 -2.98762 D10 -0.00260 -0.00036 0.00000 -0.01907 -0.01916 -0.02176 D11 -0.49265 -0.00207 0.00000 0.11349 0.11395 -0.37870 D12 -2.64068 -0.00154 0.00000 0.13265 0.13327 -2.50741 D13 1.62711 -0.00091 0.00000 0.14222 0.14246 1.76957 D14 2.98483 -0.00115 0.00000 0.10591 0.10618 3.09100 D15 0.83680 -0.00063 0.00000 0.12508 0.12550 0.96230 D16 -1.17860 0.00000 0.00000 0.13465 0.13469 -1.04391 D17 1.24172 -0.00156 0.00000 0.05361 0.05333 1.29505 D18 -0.90631 -0.00103 0.00000 0.07278 0.07266 -0.83366 D19 -2.92171 -0.00040 0.00000 0.08235 0.08185 -2.83986 D20 1.05505 0.00380 0.00000 0.00280 0.00367 1.05872 D21 -3.00561 0.00226 0.00000 0.00849 0.00897 -2.99664 D22 -0.90006 0.00214 0.00000 -0.00534 -0.00461 -0.90467 D23 -3.10445 0.00147 0.00000 -0.00204 -0.00124 -3.10569 D24 -0.88192 -0.00006 0.00000 0.00366 0.00406 -0.87786 D25 1.22363 -0.00019 0.00000 -0.01017 -0.00952 1.21411 D26 -1.05207 0.00127 0.00000 -0.02464 -0.02448 -1.07655 D27 1.17046 -0.00027 0.00000 -0.01895 -0.01919 1.15127 D28 -3.00717 -0.00039 0.00000 -0.03278 -0.03277 -3.03994 D29 2.97239 -0.00114 0.00000 0.04913 0.04882 3.02121 D30 -0.01445 -0.00044 0.00000 0.07236 0.07258 0.05812 D31 -0.61033 0.00046 0.00000 -0.00440 -0.00441 -0.61474 D32 2.68601 0.00116 0.00000 0.01883 0.01935 2.70536 D33 1.14553 -0.00082 0.00000 0.05105 0.05056 1.19609 D34 -1.84131 -0.00012 0.00000 0.07428 0.07432 -1.76700 D35 2.80174 -0.00163 0.00000 0.08940 0.08893 2.89067 D36 -1.45958 -0.00171 0.00000 0.09607 0.09598 -1.36359 D37 0.63090 -0.00039 0.00000 0.09282 0.09237 0.72327 D38 -0.76127 -0.00034 0.00000 0.03723 0.03703 -0.72424 D39 1.26060 -0.00042 0.00000 0.04390 0.04408 1.30468 D40 -2.93211 0.00090 0.00000 0.04065 0.04047 -2.89164 D41 0.99025 0.00174 0.00000 0.07602 0.07615 1.06639 D42 3.01212 0.00166 0.00000 0.08270 0.08320 3.09532 D43 -1.18059 0.00298 0.00000 0.07945 0.07959 -1.10101 D44 -0.92557 -0.00146 0.00000 -0.03466 -0.03439 -0.95996 D45 3.10349 0.00038 0.00000 -0.03240 -0.03233 3.07116 D46 0.99057 0.00094 0.00000 -0.03676 -0.03666 0.95391 D47 -3.06218 -0.00146 0.00000 -0.02828 -0.02805 -3.09023 D48 0.96688 0.00038 0.00000 -0.02602 -0.02599 0.94089 D49 -1.14604 0.00094 0.00000 -0.03038 -0.03032 -1.17636 D50 1.19006 -0.00348 0.00000 -0.04148 -0.04234 1.14772 D51 -1.06406 -0.00164 0.00000 -0.03923 -0.04028 -1.10435 D52 3.10620 -0.00108 0.00000 -0.04358 -0.04461 3.06159 D53 -0.07967 -0.00110 0.00000 -0.14602 -0.14557 -0.22524 D54 2.06726 -0.00049 0.00000 -0.16465 -0.16455 1.90271 D55 -2.18797 -0.00109 0.00000 -0.17434 -0.17385 -2.36182 D56 -2.24989 -0.00030 0.00000 -0.14409 -0.14371 -2.39361 D57 -0.10296 0.00031 0.00000 -0.16272 -0.16270 -0.26566 D58 1.92500 -0.00030 0.00000 -0.17241 -0.17200 1.75300 D59 1.99542 -0.00001 0.00000 -0.15712 -0.15718 1.83824 D60 -2.14084 0.00060 0.00000 -0.17575 -0.17616 -2.31700 D61 -0.11288 0.00000 0.00000 -0.18544 -0.18546 -0.29834 D62 0.00085 0.00054 0.00000 -0.01244 -0.01256 -0.01171 D63 -3.13888 0.00134 0.00000 0.00689 0.00669 -3.13220 D64 0.00606 -0.00084 0.00000 0.02838 0.02838 0.03443 D65 -3.13713 -0.00075 0.00000 0.04416 0.04439 -3.09273 D66 -0.08548 0.00234 0.00000 0.02336 0.02379 -0.06168 D67 -1.78227 0.00082 0.00000 0.04226 0.04296 -1.73931 D68 1.81057 0.00123 0.00000 0.01249 0.01303 1.82360 D69 1.76184 0.00050 0.00000 0.06244 0.06209 1.82393 D70 0.06504 -0.00102 0.00000 0.08135 0.08126 0.14630 D71 -2.62531 -0.00061 0.00000 0.05158 0.05133 -2.57398 D72 -1.88511 0.00067 0.00000 0.03616 0.03622 -1.84889 D73 2.70128 -0.00086 0.00000 0.05507 0.05539 2.75667 D74 0.01093 -0.00045 0.00000 0.02530 0.02546 0.03639 D75 -1.95000 -0.00117 0.00000 -0.04910 -0.04859 -1.99858 D76 1.19360 -0.00128 0.00000 -0.06895 -0.06855 1.12505 D77 -0.01090 0.00083 0.00000 -0.03398 -0.03387 -0.04477 D78 3.13269 0.00072 0.00000 -0.05383 -0.05383 3.07886 D79 2.66035 0.00057 0.00000 -0.06520 -0.06528 2.59506 D80 -0.47925 0.00045 0.00000 -0.08504 -0.08525 -0.56449 D81 1.93673 0.00250 0.00000 -0.00963 -0.00998 1.92675 D82 -1.20721 0.00149 0.00000 -0.03402 -0.03441 -1.24162 D83 -0.00774 -0.00002 0.00000 -0.00900 -0.00902 -0.01676 D84 3.13151 -0.00103 0.00000 -0.03339 -0.03346 3.09805 D85 -2.73150 0.00097 0.00000 -0.04226 -0.04192 -2.77341 D86 0.40775 -0.00005 0.00000 -0.06665 -0.06635 0.34140 Item Value Threshold Converged? Maximum Force 0.029065 0.000450 NO RMS Force 0.003130 0.000300 NO Maximum Displacement 0.256519 0.001800 NO RMS Displacement 0.058184 0.001200 NO Predicted change in Energy=-4.277986D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.591270 2.387599 0.048211 2 6 0 1.769208 2.021294 0.665700 3 6 0 1.168550 4.667765 0.563065 4 6 0 0.269882 3.767809 -0.024190 5 1 0 -0.009663 1.664774 -0.524400 6 1 0 -0.556714 4.110411 -0.661395 7 1 0 1.021482 5.755098 0.433869 8 1 0 2.128481 0.982674 0.576200 9 6 0 1.881885 4.258929 1.812011 10 1 0 2.740605 4.949717 2.016461 11 1 0 1.145807 4.379793 2.656681 12 6 0 2.361093 2.813999 1.778992 13 1 0 3.482764 2.797572 1.688147 14 1 0 2.127837 2.305337 2.754452 15 8 0 1.907072 3.583594 -2.776087 16 6 0 2.740492 4.437803 -0.733085 17 6 0 3.086411 3.075623 -0.801488 18 1 0 3.332165 5.218297 -0.239309 19 1 0 3.903046 2.570499 -0.283020 20 6 0 2.576234 2.543869 -2.088027 21 8 0 2.628956 1.466019 -2.658565 22 6 0 1.960208 4.739055 -1.974083 23 8 0 1.380341 5.727530 -2.395699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379497 0.000000 3 C 2.407797 2.715720 0.000000 4 C 1.418982 2.402965 1.400855 0.000000 5 H 1.100672 2.169753 3.404221 2.179704 0.000000 6 H 2.188490 3.396396 2.187803 1.098484 2.509815 7 H 3.416704 3.814988 1.104814 2.173486 4.325770 8 H 2.148396 1.102641 3.808088 3.401740 2.499649 9 C 2.877247 2.516692 1.495279 2.492265 3.970693 10 H 3.880476 3.368060 2.159447 3.415499 4.981043 11 H 3.328733 3.148833 2.113450 2.885973 4.338860 12 C 2.511911 1.489338 2.517357 2.921366 3.499545 13 H 3.349359 2.141092 3.181040 3.767766 4.286681 14 H 3.113125 2.138266 3.362064 3.648516 3.966119 15 O 3.337424 3.782285 3.587587 3.207376 3.525030 16 C 3.071305 2.956265 2.050339 2.656188 3.911085 17 C 2.724169 2.235905 2.841675 3.002690 3.413642 18 H 3.950700 3.671880 2.372366 3.395257 4.886370 19 H 3.333321 2.398949 3.548501 3.834113 4.023418 20 C 2.920276 2.916742 3.677064 3.328169 3.147158 21 O 3.511142 3.478252 4.771045 4.219407 3.399482 22 C 3.390134 3.793568 2.658745 2.757282 3.928508 23 O 4.213130 4.822817 3.149959 3.270731 4.684000 6 7 8 9 10 6 H 0.000000 7 H 2.528893 0.000000 8 H 4.304028 4.901197 0.000000 9 C 3.476573 2.208640 3.510254 0.000000 10 H 4.329856 2.471562 4.264560 1.120887 0.000000 11 H 3.739087 2.616833 4.102982 1.126892 1.810546 12 C 4.018678 3.500568 2.203308 1.522680 2.182134 13 H 4.853996 4.046984 2.522768 2.171110 2.300069 14 H 4.704585 4.302322 2.548376 2.182936 2.812980 15 O 3.289331 3.975364 4.248721 4.637602 5.052681 16 C 3.314195 2.460090 3.745223 2.691972 2.796794 17 C 3.789825 3.601336 2.682553 3.111506 3.401859 18 H 4.065580 2.465883 4.478215 2.689166 2.347462 19 H 4.733282 4.354195 2.531506 3.365270 3.507073 20 C 3.782154 4.369119 3.120243 4.316693 4.760455 21 O 4.596737 5.526601 3.308747 5.323957 5.831336 22 C 2.907445 2.777010 4.543419 3.817219 4.071589 23 O 3.061872 2.852366 5.648500 4.484769 4.682143 11 12 13 14 15 11 H 0.000000 12 C 2.167710 0.000000 13 H 2.983764 1.125463 0.000000 14 H 2.297239 1.124574 1.793077 0.000000 15 O 5.543322 4.641891 4.798960 5.680628 0.000000 16 C 3.746585 3.015163 3.017232 4.133481 2.366034 17 C 4.174414 2.693215 2.536274 3.762567 2.355402 18 H 3.724246 3.285905 3.098012 4.347223 3.337422 19 H 4.417890 2.586272 2.028225 3.528159 3.350471 20 C 5.284788 3.882407 3.891741 4.869040 1.415002 21 O 6.240325 4.645505 4.625573 5.500575 2.240324 22 C 4.715537 4.236994 4.415819 5.320726 1.407524 23 O 5.234304 5.184455 5.448177 6.228499 2.240224 16 17 18 19 20 16 C 0.000000 17 C 1.407079 0.000000 18 H 1.096842 2.228787 0.000000 19 H 2.245198 1.091262 2.708995 0.000000 20 C 2.334487 1.482641 3.337926 2.240355 0.000000 21 O 3.542797 2.499766 4.519612 2.913142 1.220678 22 C 1.496553 2.326009 2.263046 3.367039 2.282830 23 O 2.505532 3.533382 2.952786 4.560076 3.414750 21 22 23 21 O 0.000000 22 C 3.410060 0.000000 23 O 4.448439 1.221101 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 0.846457 -0.723287 1.458461 2 6 0 1.356932 -1.379681 0.357746 3 6 0 1.203825 1.329663 0.252156 4 6 0 0.748665 0.691599 1.413233 5 1 0 0.368362 -1.269184 2.286048 6 1 0 0.184167 1.231836 2.185343 7 1 0 1.044358 2.415201 0.122573 8 1 0 1.275562 -2.477511 0.294772 9 6 0 2.390612 0.764157 -0.460302 10 1 0 2.478112 1.205730 -1.486822 11 1 0 3.299340 1.087469 0.122425 12 6 0 2.370433 -0.756402 -0.538060 13 1 0 2.167731 -1.070507 -1.599623 14 1 0 3.385028 -1.171378 -0.286939 15 8 0 -2.144047 0.041785 0.189623 16 6 0 -0.233353 0.673492 -1.054691 17 6 0 -0.278756 -0.732485 -1.022447 18 1 0 0.164879 1.276339 -1.879948 19 1 0 0.175577 -1.428459 -1.729591 20 6 0 -1.483714 -1.128223 -0.254532 21 8 0 -2.010677 -2.189480 0.038892 22 6 0 -1.400952 1.153103 -0.250727 23 8 0 -1.803278 2.253801 0.092328 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2552629 0.8782515 0.6622946 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.1242213747 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.482157147230E-01 A.U. after 14 cycles Convg = 0.7373D-08 -V/T = 0.9990 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 -0.012525533 0.025225333 -0.005593084 2 6 0.006420408 -0.002346399 0.003258856 3 6 -0.003510599 -0.000827480 0.002422320 4 6 0.007796569 -0.019272244 0.004890787 5 1 0.000480643 -0.000311669 0.000664602 6 1 -0.000184082 0.000482344 0.000500808 7 1 -0.001153065 -0.000491251 -0.000443936 8 1 0.001633953 0.000235254 -0.001014315 9 6 -0.003873421 -0.002418813 0.000472630 10 1 0.000030130 -0.000534017 -0.000163123 11 1 0.001391316 0.000588401 0.000745285 12 6 0.002591962 0.001992516 0.000056312 13 1 -0.000162181 -0.000486780 0.002399052 14 1 -0.002296497 0.000734616 -0.000450267 15 8 -0.000541050 -0.000587848 0.001940008 16 6 -0.002077328 0.001127157 -0.002530446 17 6 0.001763398 -0.006850316 0.001093917 18 1 -0.001341138 -0.000807835 -0.000317728 19 1 0.002380504 0.001290007 -0.002156104 20 6 -0.000475060 0.002871639 -0.001373402 21 8 -0.000902662 0.001030696 0.000009284 22 6 0.003281817 0.000190796 -0.003296457 23 8 0.001271915 -0.000834107 -0.001115000 ------------------------------------------------------------------- Cartesian Forces: Max 0.025225333 RMS 0.004709262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019955631 RMS 0.002118062 Search for a saddle point. Step number 28 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 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05623 -0.00075 0.00508 0.00684 0.00817 Eigenvalues --- 0.00971 0.01355 0.01930 0.02124 0.02165 Eigenvalues --- 0.02450 0.02974 0.03175 0.03572 0.03654 Eigenvalues --- 0.03683 0.03760 0.03882 0.03977 0.04264 Eigenvalues --- 0.04322 0.04549 0.04850 0.05169 0.05794 Eigenvalues --- 0.06350 0.06802 0.07189 0.07370 0.07569 Eigenvalues --- 0.09209 0.10211 0.10324 0.11374 0.12655 Eigenvalues --- 0.14490 0.16181 0.17089 0.18734 0.24449 Eigenvalues --- 0.27005 0.29293 0.30492 0.31364 0.31681 Eigenvalues --- 0.32134 0.32207 0.32325 0.32409 0.32842 Eigenvalues --- 0.33101 0.34956 0.35683 0.37038 0.37250 Eigenvalues --- 0.40348 0.42019 0.42611 0.45545 0.54266 Eigenvalues --- 0.57428 1.11617 1.12830 Eigenvectors required to have negative eigenvalues: R10 R6 D73 D85 D67 1 -0.58841 -0.50783 -0.15961 0.15163 -0.14953 D86 D69 R2 D32 A39 1 0.14454 0.13737 -0.13214 -0.12608 0.12515 RFO step: Lambda0=5.098366155D-05 Lambda=-4.49223379D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06514953 RMS(Int)= 0.00432361 Iteration 2 RMS(Cart)= 0.00414068 RMS(Int)= 0.00075258 Iteration 3 RMS(Cart)= 0.00002375 RMS(Int)= 0.00075219 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60687 0.00850 0.00000 0.01853 0.01862 2.62549 R2 2.68149 -0.01996 0.00000 -0.03090 -0.03034 2.65115 R3 2.07997 -0.00040 0.00000 -0.00002 -0.00002 2.07994 R4 2.08369 0.00039 0.00000 -0.00072 -0.00072 2.08297 R5 2.81444 0.00073 0.00000 0.00143 0.00130 2.81574 R6 4.22525 0.00060 0.00000 -0.08205 -0.08230 4.14294 R7 2.64723 -0.00304 0.00000 -0.01254 -0.01211 2.63513 R8 2.08780 -0.00028 0.00000 -0.00284 -0.00284 2.08495 R9 2.82567 -0.00006 0.00000 -0.00510 -0.00514 2.82052 R10 3.87458 0.00558 0.00000 0.13218 0.13223 4.00681 R11 2.07583 0.00000 0.00000 0.00323 0.00323 2.07907 R12 2.11817 -0.00034 0.00000 0.00209 0.00209 2.12026 R13 2.12952 -0.00029 0.00000 -0.00132 -0.00132 2.12820 R14 2.87745 -0.00251 0.00000 0.00029 0.00008 2.87753 R15 2.12682 -0.00035 0.00000 -0.00422 -0.00422 2.12260 R16 2.12514 -0.00025 0.00000 0.00215 0.00215 2.12729 R17 2.67397 -0.00242 0.00000 -0.00848 -0.00816 2.66581 R18 2.65984 -0.00232 0.00000 0.00081 0.00105 2.66088 R19 2.65899 0.00212 0.00000 0.00318 0.00249 2.66148 R20 2.07273 -0.00144 0.00000 -0.00490 -0.00490 2.06784 R21 2.82808 0.00104 0.00000 -0.00792 -0.00810 2.81998 R22 2.06219 0.00016 0.00000 0.00174 0.00174 2.06392 R23 2.80179 0.00044 0.00000 0.00806 0.00803 2.80981 R24 2.30675 -0.00095 0.00000 -0.00006 -0.00006 2.30669 R25 2.30755 -0.00089 0.00000 -0.00066 -0.00066 2.30689 A1 2.06521 0.00106 0.00000 -0.00027 -0.00115 2.06406 A2 2.12314 -0.00124 0.00000 -0.01238 -0.01197 2.11117 A3 2.08124 0.00028 0.00000 0.01351 0.01398 2.09522 A4 2.08519 0.00207 0.00000 0.00929 0.00959 2.09478 A5 2.13248 -0.00241 0.00000 -0.02626 -0.02863 2.10385 A6 1.65500 -0.00124 0.00000 0.01928 0.02047 1.67547 A7 2.01810 0.00011 0.00000 0.00733 0.00894 2.02704 A8 1.77109 -0.00212 0.00000 -0.04898 -0.04915 1.72194 A9 1.57620 0.00383 0.00000 0.05584 0.05574 1.63194 A10 2.09192 0.00002 0.00000 0.00002 -0.00022 2.09170 A11 2.07206 -0.00072 0.00000 0.02002 0.01783 2.08989 A12 1.72619 -0.00108 0.00000 -0.02233 -0.02156 1.70463 A13 2.01559 0.00017 0.00000 0.00726 0.00772 2.02331 A14 1.70976 -0.00014 0.00000 0.00058 0.00053 1.71029 A15 1.70279 0.00241 0.00000 -0.03547 -0.03549 1.66729 A16 2.04676 0.00323 0.00000 0.01249 0.01197 2.05872 A17 2.09832 -0.00112 0.00000 0.00086 0.00115 2.09947 A18 2.12415 -0.00207 0.00000 -0.01253 -0.01228 2.11187 A19 1.92765 0.00093 0.00000 -0.00723 -0.00571 1.92194 A20 1.85995 -0.00015 0.00000 0.01043 0.01149 1.87144 A21 1.97304 -0.00009 0.00000 0.01203 0.00767 1.98071 A22 1.87297 -0.00035 0.00000 -0.00928 -0.00991 1.86306 A23 1.92588 -0.00071 0.00000 -0.00727 -0.00592 1.91996 A24 1.90033 0.00037 0.00000 0.00096 0.00199 1.90232 A25 1.97819 -0.00190 0.00000 0.00883 0.00429 1.98247 A26 1.90495 0.00105 0.00000 0.01024 0.01137 1.91632 A27 1.90203 0.00074 0.00000 -0.02102 -0.01964 1.88240 A28 1.90631 0.00110 0.00000 0.00792 0.00918 1.91549 A29 1.92318 -0.00059 0.00000 -0.01600 -0.01487 1.90830 A30 1.84433 -0.00027 0.00000 0.01039 0.00986 1.85419 A31 1.88418 0.00030 0.00000 -0.00022 -0.00027 1.88391 A32 1.90476 -0.00081 0.00000 -0.01878 -0.01968 1.88508 A33 1.61999 -0.00023 0.00000 -0.04430 -0.04398 1.57600 A34 1.67288 0.00285 0.00000 0.05034 0.05080 1.72367 A35 2.18725 0.00048 0.00000 0.01063 0.00950 2.19675 A36 1.85745 -0.00071 0.00000 0.00516 0.00537 1.86281 A37 2.10751 -0.00064 0.00000 -0.00476 -0.00409 2.10342 A38 1.85435 -0.00205 0.00000 0.01801 0.01718 1.87153 A39 1.48150 0.00097 0.00000 0.03944 0.03982 1.52133 A40 1.76967 0.00196 0.00000 -0.02474 -0.02405 1.74562 A41 2.22558 0.00098 0.00000 -0.01444 -0.01539 2.21019 A42 1.88052 -0.00146 0.00000 -0.00827 -0.00825 1.87227 A43 2.09874 0.00022 0.00000 0.00717 0.00732 2.10606 A44 1.89773 0.00134 0.00000 0.00410 0.00380 1.90153 A45 2.02858 -0.00166 0.00000 -0.00043 -0.00031 2.02827 A46 2.35661 0.00032 0.00000 -0.00343 -0.00330 2.35331 A47 1.90385 0.00062 0.00000 0.00089 0.00035 1.90420 A48 2.03741 -0.00146 0.00000 -0.00614 -0.00593 2.03148 A49 2.34180 0.00084 0.00000 0.00550 0.00570 2.34751 D1 -2.95054 0.00004 0.00000 0.00943 0.00924 -2.94130 D2 0.53133 0.00077 0.00000 0.04135 0.04049 0.57182 D3 -1.09903 -0.00270 0.00000 -0.03402 -0.03367 -1.13270 D4 0.01327 0.00071 0.00000 0.01640 0.01631 0.02958 D5 -2.78805 0.00144 0.00000 0.04831 0.04757 -2.74048 D6 1.86478 -0.00203 0.00000 -0.02706 -0.02660 1.83818 D7 -0.01944 0.00023 0.00000 0.02060 0.02050 0.00106 D8 2.94642 0.00023 0.00000 0.02443 0.02460 2.97103 D9 -2.98762 -0.00027 0.00000 0.01648 0.01618 -2.97144 D10 -0.02176 -0.00026 0.00000 0.02031 0.02029 -0.00147 D11 -0.37870 0.00034 0.00000 -0.14462 -0.14410 -0.52280 D12 -2.50741 -0.00054 0.00000 -0.16821 -0.16741 -2.67481 D13 1.76957 -0.00118 0.00000 -0.17469 -0.17444 1.59513 D14 3.09100 0.00067 0.00000 -0.11452 -0.11448 2.97652 D15 0.96230 -0.00021 0.00000 -0.13811 -0.13779 0.82451 D16 -1.04391 -0.00086 0.00000 -0.14459 -0.14483 -1.18874 D17 1.29505 0.00113 0.00000 -0.08829 -0.08873 1.20632 D18 -0.83366 0.00025 0.00000 -0.11189 -0.11204 -0.94570 D19 -2.83986 -0.00039 0.00000 -0.11837 -0.11908 -2.95894 D20 1.05872 -0.00250 0.00000 -0.04334 -0.04344 1.01529 D21 -2.99664 -0.00141 0.00000 -0.04466 -0.04420 -3.04084 D22 -0.90467 -0.00099 0.00000 -0.03052 -0.03036 -0.93503 D23 -3.10569 -0.00117 0.00000 -0.03898 -0.03883 3.13867 D24 -0.87786 -0.00008 0.00000 -0.04030 -0.03959 -0.91746 D25 1.21411 0.00034 0.00000 -0.02615 -0.02576 1.18835 D26 -1.07655 -0.00041 0.00000 -0.02387 -0.02388 -1.10043 D27 1.15127 0.00068 0.00000 -0.02519 -0.02464 1.12663 D28 -3.03994 0.00111 0.00000 -0.01104 -0.01081 -3.05075 D29 3.02121 -0.00017 0.00000 -0.04472 -0.04434 2.97687 D30 0.05812 -0.00029 0.00000 -0.05010 -0.04995 0.00818 D31 -0.61474 -0.00130 0.00000 0.01806 0.01865 -0.59609 D32 2.70536 -0.00142 0.00000 0.01268 0.01304 2.71840 D33 1.19609 0.00067 0.00000 -0.03126 -0.03136 1.16474 D34 -1.76700 0.00055 0.00000 -0.03664 -0.03696 -1.80396 D35 2.89067 0.00043 0.00000 -0.13368 -0.13419 2.75648 D36 -1.36359 0.00040 0.00000 -0.14254 -0.14247 -1.50606 D37 0.72327 0.00071 0.00000 -0.12747 -0.12768 0.59559 D38 -0.72424 -0.00068 0.00000 -0.07580 -0.07594 -0.80018 D39 1.30468 -0.00071 0.00000 -0.08466 -0.08421 1.22047 D40 -2.89164 -0.00040 0.00000 -0.06959 -0.06942 -2.96106 D41 1.06639 0.00045 0.00000 -0.09175 -0.09198 0.97441 D42 3.09532 0.00043 0.00000 -0.10061 -0.10026 2.99506 D43 -1.10101 0.00074 0.00000 -0.08555 -0.08547 -1.18647 D44 -0.95996 0.00024 0.00000 -0.03548 -0.03516 -0.99512 D45 3.07116 0.00010 0.00000 -0.01929 -0.01977 3.05139 D46 0.95391 0.00044 0.00000 -0.01387 -0.01386 0.94005 D47 -3.09023 0.00054 0.00000 -0.02978 -0.02956 -3.11979 D48 0.94089 0.00040 0.00000 -0.01359 -0.01417 0.92672 D49 -1.17636 0.00074 0.00000 -0.00817 -0.00826 -1.18462 D50 1.14772 -0.00015 0.00000 -0.02942 -0.02994 1.11778 D51 -1.10435 -0.00029 0.00000 -0.01323 -0.01455 -1.11889 D52 3.06159 0.00005 0.00000 -0.00781 -0.00863 3.05296 D53 -0.22524 0.00050 0.00000 0.17875 0.17898 -0.04626 D54 1.90271 0.00135 0.00000 0.20366 0.20351 2.10621 D55 -2.36182 0.00133 0.00000 0.21172 0.21218 -2.14964 D56 -2.39361 -0.00011 0.00000 0.18495 0.18539 -2.20822 D57 -0.26566 0.00074 0.00000 0.20985 0.20991 -0.05575 D58 1.75300 0.00072 0.00000 0.21791 0.21859 1.97159 D59 1.83824 0.00051 0.00000 0.19984 0.19960 2.03784 D60 -2.31700 0.00136 0.00000 0.22475 0.22412 -2.09288 D61 -0.29834 0.00133 0.00000 0.23281 0.23280 -0.06554 D62 -0.01171 -0.00009 0.00000 0.01290 0.01286 0.00116 D63 -3.13220 0.00014 0.00000 0.00348 0.00341 -3.12878 D64 0.03443 -0.00093 0.00000 -0.02947 -0.02952 0.00491 D65 -3.09273 -0.00047 0.00000 -0.04427 -0.04419 -3.13692 D66 -0.06168 0.00018 0.00000 0.04854 0.04826 -0.01342 D67 -1.73931 0.00019 0.00000 -0.01239 -0.01178 -1.75109 D68 1.82360 0.00090 0.00000 0.02502 0.02503 1.84863 D69 1.82393 -0.00055 0.00000 -0.02160 -0.02238 1.80155 D70 0.14630 -0.00054 0.00000 -0.08253 -0.08242 0.06387 D71 -2.57398 0.00017 0.00000 -0.04512 -0.04561 -2.61959 D72 -1.84889 -0.00242 0.00000 -0.00311 -0.00345 -1.85234 D73 2.75667 -0.00241 0.00000 -0.06404 -0.06349 2.69317 D74 0.03639 -0.00170 0.00000 -0.02663 -0.02668 0.00971 D75 -1.99858 0.00166 0.00000 0.03606 0.03628 -1.96231 D76 1.12505 0.00107 0.00000 0.05433 0.05455 1.17960 D77 -0.04477 0.00166 0.00000 0.03528 0.03542 -0.00935 D78 3.07886 0.00106 0.00000 0.05355 0.05370 3.13255 D79 2.59506 0.00030 0.00000 0.05823 0.05793 2.65299 D80 -0.56449 -0.00029 0.00000 0.07650 0.07620 -0.48829 D81 1.92675 -0.00079 0.00000 0.01630 0.01590 1.94266 D82 -1.24162 -0.00111 0.00000 0.02834 0.02794 -1.21368 D83 -0.01676 0.00115 0.00000 0.00969 0.00969 -0.00708 D84 3.09805 0.00083 0.00000 0.02173 0.02172 3.11977 D85 -2.77341 0.00154 0.00000 0.04970 0.05006 -2.72335 D86 0.34140 0.00121 0.00000 0.06174 0.06210 0.40350 Item Value Threshold Converged? Maximum Force 0.019956 0.000450 NO RMS Force 0.002118 0.000300 NO Maximum Displacement 0.351236 0.001800 NO RMS Displacement 0.066347 0.001200 NO Predicted change in Energy=-3.244713D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600896 2.402062 0.029463 2 6 0 1.802833 2.037078 0.623123 3 6 0 1.126718 4.666039 0.616683 4 6 0 0.247647 3.759779 0.024725 5 1 0 0.019477 1.679253 -0.562947 6 1 0 -0.609344 4.108136 -0.570792 7 1 0 0.961288 5.750180 0.496016 8 1 0 2.201286 1.019189 0.481285 9 6 0 1.917823 4.255892 1.814037 10 1 0 2.826410 4.905997 1.917494 11 1 0 1.276367 4.448287 2.719481 12 6 0 2.325909 2.788956 1.798389 13 1 0 3.445458 2.706024 1.835476 14 1 0 1.941971 2.285282 2.729051 15 8 0 1.911250 3.548657 -2.790028 16 6 0 2.722051 4.455765 -0.764047 17 6 0 3.091735 3.097193 -0.798598 18 1 0 3.271245 5.257000 -0.260265 19 1 0 3.941032 2.639657 -0.286527 20 6 0 2.584134 2.533901 -2.077614 21 8 0 2.636312 1.440216 -2.617155 22 6 0 1.969835 4.728469 -2.023678 23 8 0 1.425080 5.712049 -2.499128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389352 0.000000 3 C 2.397270 2.714518 0.000000 4 C 1.402926 2.396744 1.394448 0.000000 5 H 1.100659 2.171442 3.396822 2.173939 0.000000 6 H 2.176161 3.396073 2.176066 1.100194 2.508974 7 H 3.399625 3.809394 1.103309 2.166355 4.310552 8 H 2.162806 1.102262 3.804279 3.396467 2.507268 9 C 2.890621 2.520840 1.492556 2.497449 3.986582 10 H 3.845422 3.309653 2.153752 3.398001 4.944021 11 H 3.446665 3.238181 2.119333 2.965471 4.474557 12 C 2.500891 1.490027 2.521493 2.899578 3.482381 13 H 3.383136 2.148373 3.271646 3.822985 4.306279 14 H 3.016603 2.125064 3.285535 3.515431 3.860117 15 O 3.313795 3.734464 3.670110 3.276428 3.468914 16 C 3.057230 2.935856 2.120310 2.688723 3.879867 17 C 2.715359 2.192351 2.885409 3.034093 3.391881 18 H 3.919870 3.647535 2.391082 3.386006 4.844160 19 H 3.363452 2.400512 3.583626 3.872034 4.046897 20 C 2.896617 2.855038 3.732199 3.373689 3.098726 21 O 3.474573 3.398578 4.810667 4.250368 3.335376 22 C 3.391394 3.778496 2.772409 2.846094 3.903249 23 O 4.246065 4.836999 3.300217 3.401109 4.689132 6 7 8 9 10 6 H 0.000000 7 H 2.510234 0.000000 8 H 4.306751 4.890817 0.000000 9 C 3.477904 2.210211 3.511812 0.000000 10 H 4.316545 2.492374 4.190555 1.121994 0.000000 11 H 3.807559 2.595765 4.198060 1.126193 1.804250 12 C 3.996118 3.511013 2.209608 1.522721 2.178657 13 H 4.919092 4.151161 2.495438 2.176286 2.286881 14 H 4.552029 4.237181 2.592814 2.172818 2.882534 15 O 3.404618 4.067827 4.145336 4.658072 4.984040 16 C 3.355054 2.522608 3.692168 2.707997 2.721077 17 C 3.843422 3.640490 2.597903 3.089743 3.274038 18 H 4.058976 2.480139 4.433255 2.671460 2.250271 19 H 4.789902 4.377968 2.498433 3.334361 3.352072 20 C 3.866139 4.427375 2.998147 4.307455 4.652572 21 O 4.673295 5.574346 3.157031 5.299031 5.710589 22 C 3.024542 2.899986 4.481871 3.867052 4.037088 23 O 3.229535 3.031080 5.613225 4.578928 4.703190 11 12 13 14 15 11 H 0.000000 12 C 2.168716 0.000000 13 H 2.919230 1.123229 0.000000 14 H 2.263120 1.125712 1.798880 0.000000 15 O 5.618461 4.669331 4.945615 5.661915 0.000000 16 C 3.771608 3.082411 3.215965 4.185839 2.363227 17 C 4.183049 2.725039 2.686350 3.798086 2.358635 18 H 3.675928 3.350068 3.306049 4.419738 3.341814 19 H 4.405414 2.641550 2.180114 3.635317 3.348703 20 C 5.327969 3.892959 4.010458 4.855739 1.410686 21 O 6.275160 4.627362 4.699246 5.456937 2.236319 22 C 4.801766 4.300778 4.600089 5.344003 1.408077 23 O 5.371507 5.274904 5.648620 6.272460 2.236347 16 17 18 19 20 16 C 0.000000 17 C 1.408396 0.000000 18 H 1.094252 2.233112 0.000000 19 H 2.238793 1.092182 2.701812 0.000000 20 C 2.331961 1.486889 3.345167 2.249522 0.000000 21 O 3.540466 2.502026 4.530553 2.927931 1.220645 22 C 1.492269 2.328206 2.254471 3.356554 2.279562 23 O 2.504174 3.536525 2.937329 4.545901 3.409062 21 22 23 21 O 0.000000 22 C 3.407201 0.000000 23 O 4.441798 1.220753 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 0.843349 -0.700946 1.444892 2 6 0 1.325288 -1.361036 0.321365 3 6 0 1.261886 1.352436 0.280695 4 6 0 0.809628 0.701473 1.427951 5 1 0 0.350662 -1.254277 2.258854 6 1 0 0.290638 1.253757 2.225484 7 1 0 1.106676 2.439013 0.168660 8 1 0 1.192194 -2.450760 0.222523 9 6 0 2.388589 0.769640 -0.505825 10 1 0 2.364946 1.156526 -1.558741 11 1 0 3.345645 1.143004 -0.044355 12 6 0 2.401635 -0.753018 -0.510482 13 1 0 2.325615 -1.130006 -1.565823 14 1 0 3.390638 -1.118530 -0.116146 15 8 0 -2.149848 0.001663 0.208627 16 6 0 -0.266016 0.699043 -1.036236 17 6 0 -0.272997 -0.709324 -1.030360 18 1 0 0.138190 1.334834 -1.829818 19 1 0 0.169204 -1.366384 -1.782418 20 6 0 -1.463173 -1.141686 -0.251012 21 8 0 -1.951494 -2.219971 0.047012 22 6 0 -1.451971 1.137838 -0.243875 23 8 0 -1.915122 2.221594 0.074248 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2563877 0.8657991 0.6553466 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1602738095 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.512044843984E-01 A.U. after 15 cycles Convg = 0.6546D-08 -V/T = 0.9989 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 -0.003113633 0.006386631 -0.000893082 2 6 0.001623024 0.000237392 0.000319819 3 6 -0.000513672 0.000903830 0.001733675 4 6 0.001712579 -0.006042655 0.000769067 5 1 0.000137135 -0.000065747 0.000149866 6 1 0.000012240 0.000101244 0.000179798 7 1 -0.000231275 -0.000172530 -0.000133434 8 1 0.000145151 0.000043148 -0.000163595 9 6 -0.001604181 -0.000575707 -0.000064609 10 1 -0.000073924 -0.000041460 0.000103262 11 1 0.000394661 0.000228890 0.000160609 12 6 0.000876966 0.000198213 -0.000187457 13 1 -0.000057719 -0.000164531 0.000434898 14 1 -0.000560928 0.000101535 -0.000203245 15 8 -0.000168968 -0.000074100 0.000652470 16 6 -0.000127412 -0.000669818 -0.001903544 17 6 0.000065896 -0.001782174 0.000966111 18 1 -0.000511057 -0.000262731 -0.000044821 19 1 0.000754965 0.000512282 -0.000792370 20 6 0.000218224 0.000625904 -0.000155118 21 8 -0.000248303 0.000291246 -0.000038255 22 6 0.000840196 0.000565289 -0.000569213 23 8 0.000430034 -0.000344153 -0.000320832 ------------------------------------------------------------------- Cartesian Forces: Max 0.006386631 RMS 0.001295754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005425453 RMS 0.000562774 Search for a saddle point. Step number 29 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 17 18 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05592 -0.00066 0.00237 0.00706 0.00894 Eigenvalues --- 0.00996 0.01366 0.01864 0.02119 0.02165 Eigenvalues --- 0.02453 0.02997 0.03178 0.03567 0.03661 Eigenvalues --- 0.03692 0.03778 0.03879 0.03972 0.04258 Eigenvalues --- 0.04332 0.04553 0.04877 0.05185 0.05820 Eigenvalues --- 0.06338 0.06801 0.07192 0.07368 0.07580 Eigenvalues --- 0.09207 0.10280 0.10363 0.11400 0.12674 Eigenvalues --- 0.14582 0.16193 0.17192 0.18740 0.24628 Eigenvalues --- 0.27028 0.29372 0.30525 0.31438 0.31689 Eigenvalues --- 0.32147 0.32207 0.32326 0.32411 0.32845 Eigenvalues --- 0.33103 0.35141 0.35775 0.37108 0.37281 Eigenvalues --- 0.40520 0.42106 0.42624 0.45801 0.54346 Eigenvalues --- 0.57516 1.11619 1.12841 Eigenvectors required to have negative eigenvalues: R10 R6 D73 D85 D86 1 -0.56754 -0.52775 -0.17082 0.16490 0.15714 D67 A39 R2 D69 R19 1 -0.15371 0.13538 -0.13264 0.13053 0.12132 RFO step: Lambda0=2.893876325D-06 Lambda=-6.92934064D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09746582 RMS(Int)= 0.00339423 Iteration 2 RMS(Cart)= 0.00461713 RMS(Int)= 0.00129715 Iteration 3 RMS(Cart)= 0.00000619 RMS(Int)= 0.00129714 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00129714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62549 0.00170 0.00000 0.00159 0.00173 2.62722 R2 2.65115 -0.00543 0.00000 -0.03491 -0.03437 2.61677 R3 2.07994 -0.00011 0.00000 0.00254 0.00254 2.08248 R4 2.08297 0.00003 0.00000 0.00150 0.00150 2.08447 R5 2.81574 -0.00012 0.00000 -0.00258 -0.00247 2.81327 R6 4.14294 -0.00006 0.00000 -0.02329 -0.02373 4.11921 R7 2.63513 0.00011 0.00000 0.01151 0.01189 2.64701 R8 2.08495 -0.00012 0.00000 -0.00354 -0.00354 2.08141 R9 2.82052 -0.00047 0.00000 -0.01317 -0.01330 2.80722 R10 4.00681 0.00201 0.00000 0.06782 0.06792 4.07472 R11 2.07907 -0.00007 0.00000 0.00050 0.00050 2.07957 R12 2.12026 -0.00007 0.00000 0.00189 0.00189 2.12216 R13 2.12820 -0.00006 0.00000 -0.00002 -0.00002 2.12818 R14 2.87753 -0.00042 0.00000 -0.00135 -0.00136 2.87617 R15 2.12260 -0.00003 0.00000 -0.00004 -0.00004 2.12255 R16 2.12729 -0.00002 0.00000 0.00005 0.00005 2.12733 R17 2.66581 -0.00055 0.00000 0.00119 0.00141 2.66722 R18 2.66088 -0.00064 0.00000 -0.00403 -0.00381 2.65707 R19 2.66148 0.00020 0.00000 -0.00755 -0.00831 2.65318 R20 2.06784 -0.00047 0.00000 0.00004 0.00004 2.06788 R21 2.81998 -0.00001 0.00000 -0.00336 -0.00343 2.81655 R22 2.06392 0.00000 0.00000 -0.00182 -0.00182 2.06210 R23 2.80981 -0.00016 0.00000 -0.00123 -0.00132 2.80849 R24 2.30669 -0.00025 0.00000 0.00007 0.00007 2.30676 R25 2.30689 -0.00034 0.00000 -0.00077 -0.00077 2.30612 A1 2.06406 0.00029 0.00000 0.00265 0.00193 2.06600 A2 2.11117 -0.00033 0.00000 -0.00489 -0.00449 2.10668 A3 2.09522 0.00007 0.00000 0.00232 0.00246 2.09769 A4 2.09478 0.00041 0.00000 -0.00984 -0.01115 2.08364 A5 2.10385 -0.00055 0.00000 -0.00542 -0.00521 2.09864 A6 1.67547 -0.00007 0.00000 0.04584 0.04424 1.71970 A7 2.02704 0.00002 0.00000 -0.00369 -0.00387 2.02317 A8 1.72194 -0.00059 0.00000 0.02494 0.02726 1.74920 A9 1.63194 0.00096 0.00000 -0.01933 -0.02059 1.61136 A10 2.09170 0.00014 0.00000 -0.00571 -0.00545 2.08625 A11 2.08989 -0.00030 0.00000 0.00264 0.00272 2.09261 A12 1.70463 -0.00048 0.00000 -0.04398 -0.04514 1.65949 A13 2.02331 0.00006 0.00000 0.00810 0.00790 2.03122 A14 1.71029 0.00005 0.00000 0.02645 0.02835 1.73864 A15 1.66729 0.00070 0.00000 0.00731 0.00575 1.67304 A16 2.05872 0.00082 0.00000 0.00738 0.00680 2.06552 A17 2.09947 -0.00029 0.00000 0.00354 0.00363 2.10310 A18 2.11187 -0.00053 0.00000 -0.01229 -0.01200 2.09986 A19 1.92194 0.00024 0.00000 -0.00349 -0.00307 1.91887 A20 1.87144 0.00003 0.00000 -0.00038 -0.00010 1.87134 A21 1.98071 -0.00019 0.00000 0.00815 0.00693 1.98764 A22 1.86306 -0.00019 0.00000 -0.00263 -0.00280 1.86027 A23 1.91996 -0.00010 0.00000 -0.00777 -0.00816 1.91180 A24 1.90232 0.00020 0.00000 0.00585 0.00696 1.90928 A25 1.98247 -0.00034 0.00000 -0.00546 -0.00653 1.97594 A26 1.91632 0.00018 0.00000 -0.00031 0.00006 1.91638 A27 1.88240 0.00002 0.00000 0.00353 0.00383 1.88622 A28 1.91549 0.00032 0.00000 0.00163 0.00114 1.91663 A29 1.90830 -0.00016 0.00000 0.00221 0.00334 1.91164 A30 1.85419 -0.00001 0.00000 -0.00130 -0.00146 1.85272 A31 1.88391 0.00014 0.00000 -0.00081 -0.00092 1.88299 A32 1.88508 -0.00025 0.00000 0.00194 -0.00510 1.87998 A33 1.57600 -0.00011 0.00000 -0.05318 -0.05009 1.52592 A34 1.72367 0.00074 0.00000 0.08357 0.08544 1.80912 A35 2.19675 0.00008 0.00000 -0.00111 -0.00131 2.19544 A36 1.86281 0.00004 0.00000 0.01282 0.01265 1.87547 A37 2.10342 -0.00029 0.00000 -0.02375 -0.02325 2.08017 A38 1.87153 -0.00046 0.00000 -0.00246 -0.00878 1.86275 A39 1.52133 0.00036 0.00000 0.03904 0.04111 1.56244 A40 1.74562 0.00043 0.00000 -0.03716 -0.03448 1.71114 A41 2.21019 0.00023 0.00000 -0.00001 0.00031 2.21050 A42 1.87227 -0.00037 0.00000 -0.01112 -0.01096 1.86132 A43 2.10606 0.00000 0.00000 0.00933 0.00931 2.11537 A44 1.90153 0.00024 0.00000 0.00558 0.00520 1.90672 A45 2.02827 -0.00043 0.00000 -0.00671 -0.00651 2.02176 A46 2.35331 0.00018 0.00000 0.00102 0.00118 2.35448 A47 1.90420 -0.00005 0.00000 -0.00690 -0.00720 1.89700 A48 2.03148 -0.00035 0.00000 -0.00140 -0.00127 2.03021 A49 2.34751 0.00040 0.00000 0.00830 0.00844 2.35595 D1 -2.94130 -0.00010 0.00000 -0.05970 -0.05825 -2.99955 D2 0.57182 0.00024 0.00000 -0.00006 0.00022 0.57204 D3 -1.13270 -0.00074 0.00000 -0.00426 -0.00139 -1.13410 D4 0.02958 0.00006 0.00000 -0.05890 -0.05858 -0.02899 D5 -2.74048 0.00041 0.00000 0.00074 -0.00011 -2.74059 D6 1.83818 -0.00057 0.00000 -0.00346 -0.00172 1.83646 D7 0.00106 0.00003 0.00000 0.02107 0.02116 0.02221 D8 2.97103 -0.00001 0.00000 0.01097 0.00996 2.98099 D9 -2.97144 -0.00009 0.00000 0.02101 0.02219 -2.94925 D10 -0.00147 -0.00014 0.00000 0.01091 0.01099 0.00953 D11 -0.52280 0.00004 0.00000 -0.05228 -0.05252 -0.57532 D12 -2.67481 -0.00027 0.00000 -0.05025 -0.04939 -2.72420 D13 1.59513 -0.00036 0.00000 -0.05050 -0.04980 1.54533 D14 2.97652 0.00029 0.00000 0.00639 0.00549 2.98201 D15 0.82451 -0.00002 0.00000 0.00842 0.00862 0.83313 D16 -1.18874 -0.00011 0.00000 0.00817 0.00821 -1.18053 D17 1.20632 0.00046 0.00000 -0.01117 -0.01404 1.19228 D18 -0.94570 0.00015 0.00000 -0.00914 -0.01091 -0.95661 D19 -2.95894 0.00005 0.00000 -0.00938 -0.01132 -2.97026 D20 1.01529 -0.00063 0.00000 -0.16187 -0.16239 0.85289 D21 -3.04084 -0.00034 0.00000 -0.14852 -0.14884 3.09351 D22 -0.93503 -0.00026 0.00000 -0.13392 -0.13461 -1.06965 D23 3.13867 -0.00035 0.00000 -0.15546 -0.15497 2.98370 D24 -0.91746 -0.00006 0.00000 -0.14211 -0.14141 -1.05887 D25 1.18835 0.00002 0.00000 -0.12751 -0.12719 1.06116 D26 -1.10043 -0.00022 0.00000 -0.15948 -0.15943 -1.25987 D27 1.12663 0.00007 0.00000 -0.14614 -0.14588 0.98075 D28 -3.05075 0.00016 0.00000 -0.13153 -0.13166 3.10078 D29 2.97687 -0.00015 0.00000 -0.00282 -0.00369 2.97318 D30 0.00818 -0.00013 0.00000 0.00570 0.00588 0.01406 D31 -0.59609 -0.00041 0.00000 0.01231 0.01193 -0.58416 D32 2.71840 -0.00038 0.00000 0.02083 0.02150 2.73990 D33 1.16474 0.00005 0.00000 -0.00516 -0.00795 1.15678 D34 -1.80396 0.00007 0.00000 0.00336 0.00161 -1.80234 D35 2.75648 0.00007 0.00000 -0.07387 -0.07465 2.68183 D36 -1.50606 -0.00001 0.00000 -0.07902 -0.07961 -1.58567 D37 0.59559 0.00015 0.00000 -0.06695 -0.06663 0.52897 D38 -0.80018 -0.00015 0.00000 -0.06257 -0.06266 -0.86284 D39 1.22047 -0.00023 0.00000 -0.06771 -0.06762 1.15285 D40 -2.96106 -0.00007 0.00000 -0.05565 -0.05464 -3.01570 D41 0.97441 0.00028 0.00000 -0.02730 -0.02580 0.94862 D42 2.99506 0.00020 0.00000 -0.03245 -0.03076 2.96430 D43 -1.18647 0.00036 0.00000 -0.02038 -0.01777 -1.20424 D44 -0.99512 0.00010 0.00000 -0.15292 -0.15281 -1.14793 D45 3.05139 0.00012 0.00000 -0.13002 -0.13068 2.92071 D46 0.94005 0.00037 0.00000 -0.10439 -0.10384 0.83621 D47 -3.11979 0.00007 0.00000 -0.14255 -0.14227 3.02112 D48 0.92672 0.00009 0.00000 -0.11965 -0.12014 0.80658 D49 -1.18462 0.00034 0.00000 -0.09402 -0.09330 -1.27792 D50 1.11778 -0.00015 0.00000 -0.15716 -0.15721 0.96057 D51 -1.11889 -0.00013 0.00000 -0.13427 -0.13508 -1.25397 D52 3.05296 0.00012 0.00000 -0.10863 -0.10824 2.94471 D53 -0.04626 0.00000 0.00000 0.07836 0.07834 0.03208 D54 2.10621 0.00024 0.00000 0.07528 0.07462 2.18083 D55 -2.14964 0.00031 0.00000 0.07590 0.07542 -2.07422 D56 -2.20822 -0.00010 0.00000 0.08295 0.08360 -2.12462 D57 -0.05575 0.00013 0.00000 0.07987 0.07988 0.02413 D58 1.97159 0.00021 0.00000 0.08050 0.08068 2.05227 D59 2.03784 0.00006 0.00000 0.08715 0.08761 2.12545 D60 -2.09288 0.00029 0.00000 0.08407 0.08389 -2.00899 D61 -0.06554 0.00037 0.00000 0.08469 0.08470 0.01915 D62 0.00116 0.00003 0.00000 0.00271 0.00161 0.00276 D63 -3.12878 0.00009 0.00000 0.01081 0.00921 -3.11957 D64 0.00491 -0.00027 0.00000 0.02019 0.02104 0.02596 D65 -3.13692 -0.00017 0.00000 0.02594 0.02715 -3.10978 D66 -0.01342 0.00022 0.00000 0.18442 0.18343 0.17000 D67 -1.75109 0.00001 0.00000 0.13483 0.13591 -1.61518 D68 1.84863 0.00036 0.00000 0.13688 0.13692 1.98554 D69 1.80155 -0.00009 0.00000 0.11435 0.11235 1.91389 D70 0.06387 -0.00030 0.00000 0.06475 0.06483 0.12871 D71 -2.61959 0.00004 0.00000 0.06680 0.06584 -2.55375 D72 -1.85234 -0.00052 0.00000 0.08421 0.08302 -1.76931 D73 2.69317 -0.00073 0.00000 0.03462 0.03551 2.72869 D74 0.00971 -0.00038 0.00000 0.03667 0.03651 0.04622 D75 -1.96231 0.00039 0.00000 -0.07439 -0.07141 -2.03371 D76 1.17960 0.00026 0.00000 -0.08161 -0.07914 1.10046 D77 -0.00935 0.00042 0.00000 -0.03636 -0.03698 -0.04632 D78 3.13255 0.00029 0.00000 -0.04358 -0.04471 3.08784 D79 2.65299 0.00014 0.00000 -0.05734 -0.05722 2.59578 D80 -0.48829 0.00001 0.00000 -0.06456 -0.06495 -0.55324 D81 1.94266 -0.00021 0.00000 -0.04690 -0.05077 1.89189 D82 -1.21368 -0.00029 0.00000 -0.05722 -0.06049 -1.27417 D83 -0.00708 0.00023 0.00000 -0.02567 -0.02474 -0.03182 D84 3.11977 0.00015 0.00000 -0.03599 -0.03446 3.08531 D85 -2.72335 0.00048 0.00000 -0.02127 -0.02138 -2.74473 D86 0.40350 0.00040 0.00000 -0.03159 -0.03110 0.37240 Item Value Threshold Converged? Maximum Force 0.005425 0.000450 NO RMS Force 0.000563 0.000300 NO Maximum Displacement 0.477462 0.001800 NO RMS Displacement 0.097700 0.001200 NO Predicted change in Energy=-5.282434D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.557328 2.479694 0.006735 2 6 0 1.762405 2.064320 0.561794 3 6 0 1.130953 4.696890 0.696956 4 6 0 0.224273 3.821458 0.085715 5 1 0 -0.038250 1.796897 -0.620546 6 1 0 -0.640955 4.215694 -0.468336 7 1 0 0.964951 5.783732 0.630785 8 1 0 2.108651 1.030832 0.392257 9 6 0 1.966500 4.224628 1.830797 10 1 0 2.915073 4.823461 1.883043 11 1 0 1.396829 4.441551 2.777745 12 6 0 2.303397 2.741540 1.772162 13 1 0 3.416822 2.601812 1.820661 14 1 0 1.882999 2.223991 2.679184 15 8 0 1.990061 3.437327 -2.815165 16 6 0 2.657457 4.473273 -0.809429 17 6 0 3.116990 3.147585 -0.758483 18 1 0 3.154581 5.340456 -0.364121 19 1 0 3.964100 2.773518 -0.181221 20 6 0 2.715176 2.508241 -2.038542 21 8 0 2.888974 1.411640 -2.545817 22 6 0 1.914504 4.640015 -2.090704 23 8 0 1.284595 5.546507 -2.611027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390266 0.000000 3 C 2.391947 2.710614 0.000000 4 C 1.384736 2.383283 1.400738 0.000000 5 H 1.102001 2.170668 3.393053 2.160225 0.000000 6 H 2.162238 3.386107 2.174653 1.100461 2.497399 7 H 3.387073 3.804566 1.101435 2.167077 4.297335 8 H 2.157413 1.103053 3.806405 3.381189 2.494355 9 C 2.890980 2.513754 1.485519 2.498642 3.990236 10 H 3.817425 3.269129 2.146137 3.387447 4.914281 11 H 3.497447 3.270369 2.113189 3.001071 4.538945 12 C 2.496808 1.488721 2.520731 2.886708 3.478608 13 H 3.388503 2.147264 3.298070 3.832746 4.306380 14 H 2.994124 2.126824 3.257305 3.468337 3.842113 15 O 3.306494 3.652509 3.828780 3.417698 3.409018 16 C 3.008492 2.912804 2.156250 2.673299 3.803354 17 C 2.753817 2.179792 2.909123 3.087812 3.434956 18 H 3.881652 3.678117 2.373843 3.331128 4.776687 19 H 3.424582 2.429505 3.535149 3.893037 4.143139 20 C 2.973261 2.804743 3.844853 3.527265 3.177747 21 O 3.618402 3.369331 4.939543 4.453404 3.524731 22 C 3.302751 3.700417 2.896245 2.874667 3.749391 23 O 4.097186 4.735052 3.418802 3.372312 4.446516 6 7 8 9 10 6 H 0.000000 7 H 2.499148 0.000000 8 H 4.294683 4.894385 0.000000 9 C 3.476336 2.207699 3.505701 0.000000 10 H 4.306239 2.508634 4.154130 1.122996 0.000000 11 H 3.839350 2.568542 4.222587 1.126183 1.803167 12 C 3.982734 3.514130 2.206487 1.522002 2.172748 13 H 4.930485 4.189522 2.493919 2.176481 2.278457 14 H 4.499346 4.208385 2.589321 2.174691 2.907965 15 O 3.610500 4.293138 4.011588 4.712257 4.984994 16 C 3.325991 2.579941 3.687227 2.740446 2.727344 17 C 3.917550 3.675678 2.611818 3.031176 3.134803 18 H 3.960056 2.445570 4.498771 2.733913 2.318275 19 H 4.834133 4.326157 2.609315 3.185020 3.092558 20 C 4.079774 4.573558 2.908504 4.298638 4.558402 21 O 4.963774 5.736536 3.063690 5.283807 5.590707 22 C 3.056550 3.101006 4.385087 3.943782 4.101884 23 O 3.173315 3.266158 5.485444 4.684246 4.835071 11 12 13 14 15 11 H 0.000000 12 C 2.173269 0.000000 13 H 2.894999 1.123206 0.000000 14 H 2.272366 1.125736 1.797894 0.000000 15 O 5.713232 4.650361 4.921851 5.627745 0.000000 16 C 3.802368 3.128717 3.316079 4.222497 2.354055 17 C 4.139832 2.689046 2.653254 3.767402 2.363019 18 H 3.710666 3.470243 3.513149 4.537729 3.314457 19 H 4.257780 2.564111 2.082434 3.579788 3.357846 20 C 5.354656 3.839981 3.923584 4.798985 1.411430 21 O 6.304535 4.555927 4.556453 5.382614 2.232487 22 C 4.899915 4.321710 4.659400 5.346962 1.406062 23 O 5.502034 5.302654 5.732144 6.275630 2.233382 16 17 18 19 20 16 C 0.000000 17 C 1.404000 0.000000 18 H 1.094275 2.228367 0.000000 19 H 2.234084 1.091216 2.697767 0.000000 20 C 2.318491 1.486191 3.319368 2.253847 0.000000 21 O 3.527356 2.502010 4.501771 2.932903 1.220683 22 C 1.490452 2.334124 2.238190 3.366122 2.277775 23 O 2.506458 3.541809 2.930510 4.557759 3.406664 21 22 23 21 O 0.000000 22 C 3.402811 0.000000 23 O 4.435697 1.220347 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 0.815487 -0.481441 1.520960 2 6 0 1.208471 -1.324018 0.487294 3 6 0 1.417789 1.351655 0.107312 4 6 0 0.933649 0.885846 1.336416 5 1 0 0.273973 -0.877878 2.395035 6 1 0 0.497036 1.587316 2.063275 7 1 0 1.370840 2.427924 -0.122036 8 1 0 0.997902 -2.404347 0.559925 9 6 0 2.433287 0.562121 -0.635765 10 1 0 2.358589 0.779833 -1.734921 11 1 0 3.446284 0.925670 -0.304165 12 6 0 2.335201 -0.939305 -0.406443 13 1 0 2.237273 -1.469378 -1.391849 14 1 0 3.291141 -1.312550 0.056319 15 8 0 -2.173103 0.026383 0.200602 16 6 0 -0.275589 0.665184 -1.037521 17 6 0 -0.281634 -0.738058 -0.991804 18 1 0 0.097939 1.276927 -1.864374 19 1 0 0.180313 -1.415275 -1.712037 20 6 0 -1.495861 -1.134015 -0.231780 21 8 0 -2.018373 -2.196594 0.064826 22 6 0 -1.448522 1.143178 -0.251902 23 8 0 -1.884145 2.237070 0.068850 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2584630 0.8545432 0.6499811 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4957769391 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.499385876591E-01 A.U. after 15 cycles Convg = 0.8703D-08 -V/T = 0.9989 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 0.000823806 -0.011614586 -0.002063177 2 6 0.002092513 -0.004917714 0.002438274 3 6 -0.007388514 -0.004642712 -0.005910629 4 6 0.001247118 0.017389165 0.001432458 5 1 0.000114602 -0.000379291 0.000769137 6 1 -0.000632984 0.000496108 0.000216324 7 1 0.000757587 0.000548460 -0.000640117 8 1 0.001859696 0.000931002 -0.001468554 9 6 0.002388503 0.000561672 0.002764283 10 1 -0.000120950 0.000432041 0.000106154 11 1 0.000368967 -0.000435095 0.000435499 12 6 0.000359282 0.000427366 0.001390461 13 1 -0.000085119 -0.000167630 0.001337813 14 1 -0.000758922 0.000268455 -0.000263564 15 8 -0.000352804 -0.001669167 0.000046653 16 6 0.002174883 0.009601628 0.004156033 17 6 -0.003570942 -0.003559830 -0.003223119 18 1 -0.000335465 -0.000029326 0.001518523 19 1 0.001120572 -0.000203699 -0.001187679 20 6 0.000335755 -0.002386975 -0.002462909 21 8 -0.000333074 -0.000406819 0.000538910 22 6 -0.000958661 -0.001019457 0.000347016 23 8 0.000894153 0.000776403 -0.000277788 ------------------------------------------------------------------- Cartesian Forces: Max 0.017389165 RMS 0.003391904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012817048 RMS 0.001477416 Search for a saddle point. Step number 30 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 26 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05555 0.00066 0.00328 0.00706 0.00873 Eigenvalues --- 0.01039 0.01347 0.01875 0.02113 0.02170 Eigenvalues --- 0.02485 0.03000 0.03195 0.03562 0.03670 Eigenvalues --- 0.03706 0.03800 0.03884 0.03978 0.04283 Eigenvalues --- 0.04353 0.04578 0.04889 0.05172 0.05838 Eigenvalues --- 0.06343 0.06826 0.07193 0.07368 0.07530 Eigenvalues --- 0.09210 0.10261 0.10383 0.11393 0.12675 Eigenvalues --- 0.14668 0.16175 0.17213 0.18673 0.24617 Eigenvalues --- 0.27044 0.29370 0.30529 0.31430 0.31695 Eigenvalues --- 0.32146 0.32207 0.32326 0.32403 0.32848 Eigenvalues --- 0.33102 0.35145 0.35849 0.37125 0.37276 Eigenvalues --- 0.40533 0.42379 0.42621 0.45820 0.54368 Eigenvalues --- 0.57725 1.11618 1.12842 Eigenvectors required to have negative eigenvalues: R10 R6 D73 D85 D86 1 0.56536 0.52931 0.17199 -0.16785 -0.16116 D67 A39 D69 R2 R19 1 0.15241 -0.14028 -0.13252 0.13019 -0.12251 RFO step: Lambda0=6.302202062D-06 Lambda=-2.41318884D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04714073 RMS(Int)= 0.00088363 Iteration 2 RMS(Cart)= 0.00122769 RMS(Int)= 0.00035209 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00035209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62722 0.00200 0.00000 0.00658 0.00637 2.63359 R2 2.61677 0.01282 0.00000 0.02640 0.02612 2.64289 R3 2.08248 -0.00026 0.00000 -0.00231 -0.00231 2.08017 R4 2.08447 -0.00006 0.00000 -0.00191 -0.00191 2.08256 R5 2.81327 0.00288 0.00000 0.00134 0.00145 2.81472 R6 4.11921 0.00034 0.00000 -0.01798 -0.01816 4.10105 R7 2.64701 -0.00597 0.00000 -0.01874 -0.01880 2.62821 R8 2.08141 0.00047 0.00000 0.00212 0.00212 2.08353 R9 2.80722 0.00484 0.00000 0.01066 0.01080 2.81803 R10 4.07472 -0.00050 0.00000 -0.00052 -0.00036 4.07436 R11 2.07957 0.00057 0.00000 0.00129 0.00129 2.08086 R12 2.12216 0.00013 0.00000 -0.00055 -0.00055 2.12161 R13 2.12818 0.00010 0.00000 -0.00036 -0.00036 2.12782 R14 2.87617 0.00229 0.00000 0.00131 0.00163 2.87780 R15 2.12255 -0.00001 0.00000 -0.00116 -0.00116 2.12140 R16 2.12733 -0.00005 0.00000 0.00063 0.00063 2.12796 R17 2.66722 0.00034 0.00000 -0.00353 -0.00346 2.66376 R18 2.65707 0.00285 0.00000 0.00490 0.00500 2.66208 R19 2.65318 0.00516 0.00000 0.00859 0.00845 2.66163 R20 2.06788 0.00044 0.00000 -0.00204 -0.00204 2.06584 R21 2.81655 0.00047 0.00000 0.00045 0.00044 2.81699 R22 2.06210 0.00031 0.00000 0.00220 0.00220 2.06430 R23 2.80849 0.00162 0.00000 0.00266 0.00260 2.81110 R24 2.30676 0.00009 0.00000 -0.00013 -0.00013 2.30663 R25 2.30612 0.00023 0.00000 0.00035 0.00035 2.30647 A1 2.06600 -0.00075 0.00000 0.00023 0.00007 2.06607 A2 2.10668 -0.00012 0.00000 0.00036 0.00045 2.10713 A3 2.09769 0.00083 0.00000 -0.00047 -0.00045 2.09723 A4 2.08364 0.00036 0.00000 0.00780 0.00699 2.09062 A5 2.09864 -0.00091 0.00000 -0.00908 -0.00880 2.08984 A6 1.71970 -0.00141 0.00000 -0.02193 -0.02208 1.69762 A7 2.02317 0.00082 0.00000 0.01042 0.01080 2.03398 A8 1.74920 -0.00037 0.00000 -0.03007 -0.02951 1.71969 A9 1.61136 0.00116 0.00000 0.03062 0.02995 1.64131 A10 2.08625 -0.00063 0.00000 0.00792 0.00781 2.09406 A11 2.09261 0.00065 0.00000 0.00569 0.00587 2.09847 A12 1.65949 0.00019 0.00000 0.01806 0.01799 1.67747 A13 2.03122 0.00003 0.00000 -0.00786 -0.00800 2.02322 A14 1.73864 -0.00012 0.00000 -0.02155 -0.02117 1.71748 A15 1.67304 -0.00017 0.00000 -0.01124 -0.01189 1.66115 A16 2.06552 -0.00036 0.00000 -0.00426 -0.00431 2.06121 A17 2.10310 0.00057 0.00000 -0.00320 -0.00329 2.09981 A18 2.09986 -0.00014 0.00000 0.00984 0.00983 2.10969 A19 1.91887 -0.00004 0.00000 -0.00272 -0.00269 1.91617 A20 1.87134 -0.00014 0.00000 0.00501 0.00509 1.87642 A21 1.98764 0.00074 0.00000 -0.00158 -0.00175 1.98589 A22 1.86027 0.00000 0.00000 -0.00140 -0.00142 1.85885 A23 1.91180 -0.00045 0.00000 0.00664 0.00655 1.91835 A24 1.90928 -0.00015 0.00000 -0.00611 -0.00591 1.90337 A25 1.97594 0.00041 0.00000 0.00324 0.00296 1.97891 A26 1.91638 0.00031 0.00000 0.00604 0.00615 1.92253 A27 1.88622 -0.00016 0.00000 -0.00951 -0.00947 1.87675 A28 1.91663 -0.00061 0.00000 0.00128 0.00111 1.91774 A29 1.91164 0.00007 0.00000 -0.00451 -0.00423 1.90741 A30 1.85272 -0.00004 0.00000 0.00326 0.00324 1.85597 A31 1.88299 0.00133 0.00000 0.00130 0.00125 1.88424 A32 1.87998 0.00086 0.00000 -0.00603 -0.00789 1.87210 A33 1.52592 0.00012 0.00000 0.01692 0.01779 1.54371 A34 1.80912 -0.00046 0.00000 -0.04146 -0.04118 1.76794 A35 2.19544 0.00020 0.00000 0.00827 0.00805 2.20350 A36 1.87547 -0.00183 0.00000 -0.01135 -0.01152 1.86395 A37 2.08017 0.00147 0.00000 0.01884 0.01887 2.09904 A38 1.86275 0.00023 0.00000 0.01985 0.01840 1.88115 A39 1.56244 -0.00030 0.00000 -0.00658 -0.00601 1.55643 A40 1.71114 0.00001 0.00000 0.00301 0.00350 1.71464 A41 2.21050 -0.00102 0.00000 -0.01300 -0.01305 2.19745 A42 1.86132 0.00142 0.00000 0.00957 0.00971 1.87103 A43 2.11537 -0.00039 0.00000 -0.00386 -0.00397 2.11140 A44 1.90672 -0.00137 0.00000 -0.00507 -0.00527 1.90145 A45 2.02176 0.00111 0.00000 0.00682 0.00690 2.02866 A46 2.35448 0.00025 0.00000 -0.00154 -0.00146 2.35302 A47 1.89700 0.00046 0.00000 0.00685 0.00672 1.90372 A48 2.03021 0.00024 0.00000 -0.00168 -0.00164 2.02857 A49 2.35595 -0.00070 0.00000 -0.00510 -0.00506 2.35089 D1 -2.99955 0.00125 0.00000 0.04325 0.04372 -2.95583 D2 0.57204 0.00033 0.00000 0.01672 0.01681 0.58885 D3 -1.13410 0.00003 0.00000 -0.00397 -0.00312 -1.13722 D4 -0.02899 0.00108 0.00000 0.04400 0.04411 0.01512 D5 -2.74059 0.00016 0.00000 0.01747 0.01720 -2.72339 D6 1.83646 -0.00014 0.00000 -0.00323 -0.00273 1.83373 D7 0.02221 -0.00046 0.00000 -0.01456 -0.01454 0.00767 D8 2.98099 -0.00007 0.00000 0.00112 0.00074 2.98173 D9 -2.94925 -0.00020 0.00000 -0.01539 -0.01502 -2.96427 D10 0.00953 0.00019 0.00000 0.00029 0.00026 0.00979 D11 -0.57532 -0.00002 0.00000 -0.01282 -0.01288 -0.58820 D12 -2.72420 0.00025 0.00000 -0.02130 -0.02110 -2.74531 D13 1.54533 0.00022 0.00000 -0.02312 -0.02295 1.52238 D14 2.98201 -0.00082 0.00000 -0.03806 -0.03824 2.94377 D15 0.83313 -0.00055 0.00000 -0.04654 -0.04646 0.78666 D16 -1.18053 -0.00058 0.00000 -0.04837 -0.04831 -1.22883 D17 1.19228 -0.00111 0.00000 -0.02142 -0.02220 1.17008 D18 -0.95661 -0.00084 0.00000 -0.02989 -0.03042 -0.98703 D19 -2.97026 -0.00088 0.00000 -0.03172 -0.03227 -3.00253 D20 0.85289 0.00152 0.00000 0.07820 0.07830 0.93119 D21 3.09351 0.00037 0.00000 0.06634 0.06621 -3.12347 D22 -1.06965 -0.00008 0.00000 0.06160 0.06148 -1.00817 D23 2.98370 0.00135 0.00000 0.07099 0.07157 3.05527 D24 -1.05887 0.00021 0.00000 0.05913 0.05948 -0.99939 D25 1.06116 -0.00024 0.00000 0.05439 0.05475 1.11591 D26 -1.25987 0.00241 0.00000 0.08438 0.08471 -1.17516 D27 0.98075 0.00126 0.00000 0.07252 0.07261 1.05336 D28 3.10078 0.00081 0.00000 0.06778 0.06789 -3.11452 D29 2.97318 0.00013 0.00000 -0.00714 -0.00748 2.96570 D30 0.01406 -0.00034 0.00000 -0.02138 -0.02142 -0.00737 D31 -0.58416 0.00026 0.00000 0.00658 0.00644 -0.57772 D32 2.73990 -0.00021 0.00000 -0.00765 -0.00750 2.73239 D33 1.15678 0.00030 0.00000 0.00533 0.00453 1.16131 D34 -1.80234 -0.00017 0.00000 -0.00890 -0.00941 -1.81176 D35 2.68183 0.00062 0.00000 0.00414 0.00401 2.68584 D36 -1.58567 0.00052 0.00000 0.00384 0.00373 -1.58194 D37 0.52897 0.00071 0.00000 -0.00133 -0.00124 0.52772 D38 -0.86284 0.00058 0.00000 0.02098 0.02089 -0.84195 D39 1.15285 0.00048 0.00000 0.02067 0.02061 1.17346 D40 -3.01570 0.00067 0.00000 0.01550 0.01564 -3.00007 D41 0.94862 0.00036 0.00000 -0.01138 -0.01105 0.93757 D42 2.96430 0.00027 0.00000 -0.01169 -0.01133 2.95297 D43 -1.20424 0.00045 0.00000 -0.01686 -0.01631 -1.22055 D44 -1.14793 -0.00008 0.00000 0.07254 0.07200 -1.07593 D45 2.92071 -0.00049 0.00000 0.05865 0.05839 2.97910 D46 0.83621 -0.00199 0.00000 0.03845 0.03836 0.87457 D47 3.02112 0.00056 0.00000 0.06424 0.06398 3.08510 D48 0.80658 0.00014 0.00000 0.05035 0.05037 0.85694 D49 -1.27792 -0.00136 0.00000 0.03015 0.03034 -1.24758 D50 0.96057 0.00059 0.00000 0.07961 0.07902 1.03959 D51 -1.25397 0.00017 0.00000 0.06571 0.06540 -1.18857 D52 2.94471 -0.00133 0.00000 0.04551 0.04538 2.99009 D53 0.03208 0.00032 0.00000 0.00931 0.00925 0.04133 D54 2.18083 0.00056 0.00000 0.02041 0.02023 2.20106 D55 -2.07422 0.00020 0.00000 0.02248 0.02234 -2.05187 D56 -2.12462 0.00019 0.00000 0.00891 0.00902 -2.11560 D57 0.02413 0.00043 0.00000 0.02002 0.01999 0.04412 D58 2.05227 0.00008 0.00000 0.02209 0.02211 2.07438 D59 2.12545 0.00053 0.00000 0.01031 0.01039 2.13584 D60 -2.00899 0.00077 0.00000 0.02141 0.02137 -1.98762 D61 0.01915 0.00041 0.00000 0.02348 0.02348 0.04263 D62 0.00276 0.00029 0.00000 0.01080 0.01052 0.01329 D63 -3.11957 0.00020 0.00000 0.00166 0.00126 -3.11831 D64 0.02596 -0.00042 0.00000 -0.02328 -0.02322 0.00274 D65 -3.10978 -0.00048 0.00000 -0.03236 -0.03226 3.14115 D66 0.17000 -0.00189 0.00000 -0.09073 -0.09101 0.07900 D67 -1.61518 -0.00121 0.00000 -0.09228 -0.09185 -1.70703 D68 1.98554 -0.00125 0.00000 -0.07609 -0.07595 1.90959 D69 1.91389 -0.00097 0.00000 -0.06955 -0.07019 1.84371 D70 0.12871 -0.00028 0.00000 -0.07110 -0.07103 0.05768 D71 -2.55375 -0.00032 0.00000 -0.05491 -0.05514 -2.60889 D72 -1.76931 -0.00091 0.00000 -0.03516 -0.03563 -1.80494 D73 2.72869 -0.00022 0.00000 -0.03671 -0.03647 2.69221 D74 0.04622 -0.00027 0.00000 -0.02052 -0.02058 0.02565 D75 -2.03371 0.00048 0.00000 0.05815 0.05861 -1.97510 D76 1.10046 0.00058 0.00000 0.06969 0.07005 1.17051 D77 -0.04632 0.00050 0.00000 0.02806 0.02793 -0.01840 D78 3.08784 0.00060 0.00000 0.03961 0.03937 3.12721 D79 2.59578 0.00019 0.00000 0.05677 0.05683 2.65260 D80 -0.55324 0.00028 0.00000 0.06831 0.06827 -0.48497 D81 1.89189 0.00062 0.00000 0.03156 0.03067 1.92256 D82 -1.27417 0.00075 0.00000 0.04330 0.04249 -1.23168 D83 -0.03182 0.00000 0.00000 0.00660 0.00685 -0.02496 D84 3.08531 0.00012 0.00000 0.01833 0.01868 3.10399 D85 -2.74473 0.00019 0.00000 0.02491 0.02497 -2.71976 D86 0.37240 0.00032 0.00000 0.03664 0.03679 0.40919 Item Value Threshold Converged? Maximum Force 0.012817 0.000450 NO RMS Force 0.001477 0.000300 NO Maximum Displacement 0.265474 0.001800 NO RMS Displacement 0.047033 0.001200 NO Predicted change in Energy=-1.404159D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.589472 2.441789 0.010352 2 6 0 1.799704 2.052735 0.581491 3 6 0 1.118554 4.680535 0.666547 4 6 0 0.236200 3.794144 0.058226 5 1 0 0.005427 1.738958 -0.603351 6 1 0 -0.632618 4.161996 -0.509541 7 1 0 0.956330 5.767469 0.577711 8 1 0 2.185491 1.035325 0.406724 9 6 0 1.949635 4.237827 1.822877 10 1 0 2.885759 4.855282 1.876642 11 1 0 1.367791 4.456581 2.761741 12 6 0 2.305733 2.757499 1.792199 13 1 0 3.417900 2.630597 1.877044 14 1 0 1.859276 2.248829 2.692176 15 8 0 1.932524 3.479059 -2.795278 16 6 0 2.691970 4.476398 -0.793346 17 6 0 3.103771 3.129551 -0.778493 18 1 0 3.204800 5.314494 -0.314101 19 1 0 3.967278 2.729554 -0.242155 20 6 0 2.640266 2.513735 -2.050813 21 8 0 2.748492 1.410751 -2.562298 22 6 0 1.940064 4.682962 -2.063824 23 8 0 1.363593 5.628989 -2.576086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393637 0.000000 3 C 2.392175 2.715977 0.000000 4 C 1.398555 2.398094 1.390788 0.000000 5 H 1.100777 2.172955 3.391838 2.171343 0.000000 6 H 2.173224 3.399341 2.172250 1.101144 2.507392 7 H 3.393616 3.809271 1.102558 2.163900 4.304419 8 H 2.163915 1.102042 3.807022 3.395919 2.503603 9 C 2.891547 2.517568 1.491236 2.499341 3.988844 10 H 3.818497 3.272798 2.148925 3.384200 4.915094 11 H 3.497901 3.273914 2.121818 3.004715 4.534904 12 C 2.494034 1.489488 2.524787 2.892103 3.473830 13 H 3.394141 2.151962 3.309764 3.845147 4.311885 14 H 2.973519 2.120612 3.250390 3.458333 3.815392 15 O 3.278913 3.668052 3.753708 3.334558 3.397970 16 C 3.034149 2.925826 2.156060 2.687275 3.840207 17 C 2.723415 2.170180 2.904269 3.060187 3.400611 18 H 3.898416 3.662712 2.390815 3.355991 4.806674 19 H 3.399433 2.415545 3.570335 3.891596 4.099757 20 C 2.908493 2.801444 3.794031 3.444855 3.104481 21 O 3.513251 3.346005 4.875820 4.342731 3.386679 22 C 3.339036 3.733027 2.851282 2.862909 3.813524 23 O 4.176981 4.790624 3.387370 3.402538 4.568221 6 7 8 9 10 6 H 0.000000 7 H 2.506874 0.000000 8 H 4.307824 4.892163 0.000000 9 C 3.480511 2.208370 3.509578 0.000000 10 H 4.307377 2.498400 4.152482 1.122707 0.000000 11 H 3.845738 2.580255 4.233170 1.125993 1.801830 12 C 3.988047 3.515080 2.213568 1.522865 2.178131 13 H 4.944458 4.193752 2.495109 2.177595 2.287443 14 H 4.485614 4.203225 2.608122 2.172546 2.917595 15 O 3.502992 4.191280 4.035919 4.680105 4.962810 16 C 3.351459 2.561075 3.679358 2.729945 2.703690 17 C 3.885728 3.661885 2.575609 3.054085 3.174180 18 H 4.011512 2.460921 4.457563 2.702097 2.260977 19 H 4.825187 4.355102 2.542877 3.257319 3.190251 20 C 3.975431 4.509053 2.903791 4.295921 4.579084 21 O 4.818201 5.661491 3.045161 5.278285 5.620304 22 C 3.050557 3.020197 4.412380 3.912120 4.056021 23 O 3.226071 3.182997 5.538449 4.650769 4.768898 11 12 13 14 15 11 H 0.000000 12 C 2.169475 0.000000 13 H 2.884415 1.122594 0.000000 14 H 2.262866 1.126068 1.799860 0.000000 15 O 5.670532 4.658849 4.975623 5.624143 0.000000 16 C 3.793743 3.128711 3.326400 4.219515 2.362028 17 C 4.160275 2.717305 2.720204 3.790776 2.358261 18 H 3.683941 3.432644 3.471287 4.499605 3.338225 19 H 4.331668 2.626806 2.191487 3.644869 3.349689 20 C 5.343643 3.865239 4.005800 4.814153 1.409601 21 O 6.287193 4.579455 4.652299 5.394680 2.235616 22 C 4.864650 4.325510 4.682590 5.343320 1.408711 23 O 5.465066 5.311779 5.748121 6.278994 2.234710 16 17 18 19 20 16 C 0.000000 17 C 1.408474 0.000000 18 H 1.093195 2.236033 0.000000 19 H 2.231969 1.092383 2.696009 0.000000 20 C 2.331511 1.487570 3.343519 2.253615 0.000000 21 O 3.539855 2.502490 4.527893 2.933895 1.220616 22 C 1.490686 2.327955 2.249427 3.353189 2.279473 23 O 2.504239 3.536488 2.933517 4.542371 3.407435 21 22 23 21 O 0.000000 22 C 3.407257 0.000000 23 O 4.439782 1.220532 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 0.815889 -0.596632 1.475953 2 6 0 1.257337 -1.344414 0.385921 3 6 0 1.343686 1.364617 0.212056 4 6 0 0.864710 0.798337 1.388577 5 1 0 0.292567 -1.080280 2.314958 6 1 0 0.388592 1.420616 2.162269 7 1 0 1.242710 2.449244 0.041698 8 1 0 1.069228 -2.429828 0.354462 9 6 0 2.410758 0.678223 -0.571529 10 1 0 2.340578 0.976391 -1.651641 11 1 0 3.402775 1.058512 -0.198511 12 6 0 2.382357 -0.839480 -0.449510 13 1 0 2.344428 -1.303891 -1.470833 14 1 0 3.341250 -1.192583 0.023641 15 8 0 -2.152197 -0.002536 0.215483 16 6 0 -0.278401 0.696413 -1.041312 17 6 0 -0.271703 -0.711855 -1.018212 18 1 0 0.115569 1.331732 -1.838954 19 1 0 0.174722 -1.362830 -1.773352 20 6 0 -1.465270 -1.144820 -0.243097 21 8 0 -1.953945 -2.223416 0.053096 22 6 0 -1.461041 1.134647 -0.246667 23 8 0 -1.931651 2.216289 0.066819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2568553 0.8613511 0.6528385 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8362804896 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.512932633814E-01 A.U. after 15 cycles Convg = 0.5447D-08 -V/T = 0.9989 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 0.000598822 -0.000121328 -0.000010608 2 6 -0.002159484 0.000475781 -0.000321717 3 6 0.000652410 0.001498009 0.001474837 4 6 -0.000802298 -0.002665365 -0.000557503 5 1 0.000079991 -0.000039052 0.000138148 6 1 0.000324900 -0.000063783 0.000152582 7 1 0.000044465 0.000047179 -0.000277366 8 1 0.000618149 0.000108778 -0.000112599 9 6 0.000007315 0.000338439 0.000088248 10 1 0.000016897 -0.000076887 0.000151747 11 1 -0.000002102 0.000006797 -0.000053234 12 6 0.000381342 0.000389498 0.000257569 13 1 -0.000044635 -0.000058558 0.000194507 14 1 -0.000214877 0.000185106 0.000006693 15 8 -0.000049191 0.000067003 0.000181190 16 6 0.000484481 -0.000578140 -0.000574116 17 6 0.000080477 0.000453414 -0.000340308 18 1 -0.000211198 -0.000186803 0.000469365 19 1 0.000195501 -0.000452677 -0.000444331 20 6 -0.000018891 0.000322833 -0.000129056 21 8 -0.000222469 0.000007740 0.000068288 22 6 -0.000090211 0.000260422 -0.000106748 23 8 0.000330605 0.000081595 -0.000255588 ------------------------------------------------------------------- Cartesian Forces: Max 0.002665365 RMS 0.000564790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001852155 RMS 0.000264350 Search for a saddle point. Step number 31 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 19 26 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05557 0.00053 0.00213 0.00761 0.00826 Eigenvalues --- 0.01016 0.01329 0.01886 0.02165 0.02200 Eigenvalues --- 0.02521 0.03001 0.03329 0.03576 0.03668 Eigenvalues --- 0.03715 0.03825 0.03891 0.03998 0.04285 Eigenvalues --- 0.04344 0.04592 0.04909 0.05230 0.05813 Eigenvalues --- 0.06337 0.06843 0.07193 0.07368 0.07547 Eigenvalues --- 0.09209 0.10159 0.10355 0.11417 0.12680 Eigenvalues --- 0.14642 0.16186 0.17260 0.18704 0.24665 Eigenvalues --- 0.27063 0.29372 0.30516 0.31479 0.31829 Eigenvalues --- 0.32151 0.32207 0.32326 0.32406 0.32851 Eigenvalues --- 0.33123 0.35231 0.35853 0.37218 0.37262 Eigenvalues --- 0.40581 0.42620 0.42731 0.45975 0.54452 Eigenvalues --- 0.57773 1.11620 1.12849 Eigenvectors required to have negative eigenvalues: R10 R6 D73 D85 D86 1 0.56790 0.52606 0.17338 -0.16679 -0.15898 D67 A39 R2 D69 D32 1 0.14284 -0.13385 0.13367 -0.13054 0.12212 RFO step: Lambda0=3.743573476D-06 Lambda=-1.01463193D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09431561 RMS(Int)= 0.00329783 Iteration 2 RMS(Cart)= 0.00465936 RMS(Int)= 0.00108259 Iteration 3 RMS(Cart)= 0.00000829 RMS(Int)= 0.00108258 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00108258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63359 -0.00119 0.00000 -0.01335 -0.01282 2.62078 R2 2.64289 -0.00092 0.00000 -0.02237 -0.02162 2.62127 R3 2.08017 -0.00009 0.00000 0.00003 0.00003 2.08020 R4 2.08256 0.00013 0.00000 0.00335 0.00335 2.08591 R5 2.81472 0.00080 0.00000 0.00732 0.00724 2.82197 R6 4.10105 0.00052 0.00000 -0.02780 -0.02772 4.07333 R7 2.62821 0.00185 0.00000 0.02843 0.02861 2.65681 R8 2.08353 0.00006 0.00000 -0.00231 -0.00231 2.08122 R9 2.81803 -0.00019 0.00000 -0.00927 -0.00940 2.80863 R10 4.07436 0.00059 0.00000 0.00839 0.00801 4.08237 R11 2.08086 -0.00036 0.00000 -0.00518 -0.00518 2.07568 R12 2.12161 -0.00002 0.00000 -0.00078 -0.00078 2.12083 R13 2.12782 -0.00004 0.00000 0.00006 0.00006 2.12787 R14 2.87780 -0.00015 0.00000 0.00090 0.00063 2.87843 R15 2.12140 -0.00002 0.00000 -0.00175 -0.00175 2.11964 R16 2.12796 0.00001 0.00000 0.00107 0.00107 2.12903 R17 2.66376 -0.00010 0.00000 -0.00152 -0.00110 2.66266 R18 2.66208 -0.00023 0.00000 -0.00214 -0.00158 2.66050 R19 2.66163 -0.00022 0.00000 -0.00625 -0.00733 2.65430 R20 2.06584 -0.00004 0.00000 0.00112 0.00112 2.06696 R21 2.81699 0.00017 0.00000 -0.00715 -0.00722 2.80977 R22 2.06430 0.00010 0.00000 0.00177 0.00177 2.06607 R23 2.81110 0.00000 0.00000 0.00722 0.00693 2.81803 R24 2.30663 -0.00006 0.00000 0.00019 0.00019 2.30682 R25 2.30647 0.00001 0.00000 0.00025 0.00025 2.30672 A1 2.06607 0.00001 0.00000 -0.01371 -0.01408 2.05199 A2 2.10713 -0.00012 0.00000 -0.00225 -0.00208 2.10505 A3 2.09723 0.00011 0.00000 0.01734 0.01738 2.11461 A4 2.09062 -0.00017 0.00000 0.01564 0.01527 2.10589 A5 2.08984 0.00022 0.00000 0.00766 0.00800 2.09784 A6 1.69762 0.00016 0.00000 -0.00403 -0.00548 1.69214 A7 2.03398 -0.00005 0.00000 -0.01506 -0.01509 2.01889 A8 1.71969 -0.00024 0.00000 -0.04841 -0.04650 1.67319 A9 1.64131 0.00007 0.00000 0.03128 0.03032 1.67163 A10 2.09406 0.00031 0.00000 -0.00801 -0.00773 2.08633 A11 2.09847 -0.00024 0.00000 -0.00949 -0.00897 2.08951 A12 1.67747 -0.00034 0.00000 0.03358 0.03194 1.70941 A13 2.02322 -0.00006 0.00000 0.02085 0.02025 2.04346 A14 1.71748 -0.00009 0.00000 -0.01633 -0.01413 1.70334 A15 1.66115 0.00039 0.00000 -0.02743 -0.02812 1.63303 A16 2.06121 0.00010 0.00000 0.01040 0.00959 2.07081 A17 2.09981 -0.00001 0.00000 0.00864 0.00880 2.10861 A18 2.10969 -0.00010 0.00000 -0.02096 -0.02054 2.08916 A19 1.91617 0.00017 0.00000 0.01442 0.01458 1.93076 A20 1.87642 0.00008 0.00000 0.00079 0.00079 1.87721 A21 1.98589 -0.00029 0.00000 -0.01513 -0.01543 1.97046 A22 1.85885 -0.00007 0.00000 -0.00249 -0.00257 1.85628 A23 1.91835 0.00003 0.00000 0.00011 -0.00040 1.91795 A24 1.90337 0.00009 0.00000 0.00297 0.00372 1.90709 A25 1.97891 0.00012 0.00000 0.00684 0.00651 1.98542 A26 1.92253 0.00014 0.00000 -0.00420 -0.00419 1.91834 A27 1.87675 -0.00010 0.00000 -0.00554 -0.00544 1.87131 A28 1.91774 -0.00014 0.00000 0.01017 0.00967 1.92741 A29 1.90741 -0.00006 0.00000 -0.01524 -0.01451 1.89290 A30 1.85597 0.00003 0.00000 0.00749 0.00748 1.86344 A31 1.88424 0.00001 0.00000 -0.00138 -0.00163 1.88261 A32 1.87210 -0.00008 0.00000 0.02097 0.01654 1.88864 A33 1.54371 -0.00016 0.00000 0.01495 0.01659 1.56030 A34 1.76794 0.00030 0.00000 -0.04452 -0.04192 1.72603 A35 2.20350 0.00006 0.00000 -0.01525 -0.01460 2.18890 A36 1.86395 0.00002 0.00000 0.01645 0.01623 1.88018 A37 2.09904 -0.00010 0.00000 0.00025 0.00013 2.09916 A38 1.88115 -0.00004 0.00000 -0.01476 -0.01873 1.86242 A39 1.55643 -0.00002 0.00000 -0.02842 -0.02634 1.53009 A40 1.71464 0.00005 0.00000 0.05767 0.05984 1.77448 A41 2.19745 0.00013 0.00000 0.02022 0.02054 2.21800 A42 1.87103 -0.00005 0.00000 -0.01511 -0.01537 1.85566 A43 2.11140 -0.00008 0.00000 -0.00906 -0.00894 2.10246 A44 1.90145 0.00005 0.00000 0.00757 0.00667 1.90812 A45 2.02866 -0.00010 0.00000 -0.00459 -0.00413 2.02453 A46 2.35302 0.00005 0.00000 -0.00294 -0.00250 2.35051 A47 1.90372 -0.00003 0.00000 -0.00568 -0.00630 1.89742 A48 2.02857 -0.00007 0.00000 0.00210 0.00242 2.03099 A49 2.35089 0.00010 0.00000 0.00357 0.00388 2.35476 D1 -2.95583 0.00005 0.00000 0.01846 0.01968 -2.93615 D2 0.58885 0.00005 0.00000 -0.00116 -0.00079 0.58806 D3 -1.13722 -0.00018 0.00000 -0.03709 -0.03494 -1.17216 D4 0.01512 0.00010 0.00000 0.02935 0.02955 0.04467 D5 -2.72339 0.00009 0.00000 0.00973 0.00909 -2.71431 D6 1.83373 -0.00013 0.00000 -0.02620 -0.02507 1.80866 D7 0.00767 0.00003 0.00000 0.00972 0.00967 0.01734 D8 2.98173 -0.00006 0.00000 -0.00511 -0.00620 2.97553 D9 -2.96427 0.00000 0.00000 0.00085 0.00172 -2.96255 D10 0.00979 -0.00008 0.00000 -0.01398 -0.01415 -0.00436 D11 -0.58820 -0.00023 0.00000 0.00613 0.00579 -0.58241 D12 -2.74531 -0.00023 0.00000 -0.00897 -0.00847 -2.75377 D13 1.52238 -0.00029 0.00000 -0.01257 -0.01213 1.51025 D14 2.94377 -0.00020 0.00000 -0.01957 -0.02023 2.92354 D15 0.78666 -0.00020 0.00000 -0.03468 -0.03449 0.75217 D16 -1.22883 -0.00026 0.00000 -0.03828 -0.03816 -1.26699 D17 1.17008 0.00004 0.00000 0.02143 0.01931 1.18939 D18 -0.98703 0.00003 0.00000 0.00633 0.00505 -0.98198 D19 -3.00253 -0.00003 0.00000 0.00272 0.00138 -3.00114 D20 0.93119 0.00038 0.00000 0.14380 0.14270 1.07390 D21 -3.12347 0.00050 0.00000 0.15094 0.15096 -2.97251 D22 -1.00817 0.00043 0.00000 0.14129 0.14127 -0.86690 D23 3.05527 0.00019 0.00000 0.14729 0.14677 -3.08115 D24 -0.99939 0.00031 0.00000 0.15443 0.15502 -0.84437 D25 1.11591 0.00024 0.00000 0.14478 0.14533 1.26124 D26 -1.17516 0.00012 0.00000 0.13067 0.12950 -1.04566 D27 1.05336 0.00024 0.00000 0.13781 0.13776 1.19112 D28 -3.11452 0.00017 0.00000 0.12816 0.12806 -2.98645 D29 2.96570 -0.00019 0.00000 -0.04526 -0.04618 2.91951 D30 -0.00737 -0.00011 0.00000 -0.03333 -0.03340 -0.04077 D31 -0.57772 -0.00015 0.00000 -0.03100 -0.03147 -0.60920 D32 2.73239 -0.00007 0.00000 -0.01907 -0.01869 2.71371 D33 1.16131 0.00005 0.00000 -0.04477 -0.04716 1.11414 D34 -1.81176 0.00013 0.00000 -0.03284 -0.03438 -1.84614 D35 2.68584 -0.00015 0.00000 0.03381 0.03309 2.71893 D36 -1.58194 -0.00010 0.00000 0.03880 0.03816 -1.54378 D37 0.52772 -0.00011 0.00000 0.03355 0.03374 0.56146 D38 -0.84195 -0.00003 0.00000 0.04145 0.04145 -0.80049 D39 1.17346 0.00002 0.00000 0.04645 0.04653 1.21999 D40 -3.00007 0.00001 0.00000 0.04120 0.04210 -2.95796 D41 0.93757 0.00005 0.00000 0.01294 0.01432 0.95189 D42 2.95297 0.00011 0.00000 0.01794 0.01939 2.97237 D43 -1.22055 0.00009 0.00000 0.01269 0.01497 -1.20558 D44 -1.07593 0.00039 0.00000 0.14846 0.14955 -0.92638 D45 2.97910 0.00039 0.00000 0.15487 0.15510 3.13420 D46 0.87457 0.00051 0.00000 0.15523 0.15522 1.02979 D47 3.08510 0.00016 0.00000 0.15224 0.15314 -3.04494 D48 0.85694 0.00017 0.00000 0.15865 0.15869 1.01564 D49 -1.24758 0.00028 0.00000 0.15902 0.15881 -1.08877 D50 1.03959 0.00016 0.00000 0.13957 0.14027 1.17986 D51 -1.18857 0.00016 0.00000 0.14598 0.14582 -1.04274 D52 2.99009 0.00028 0.00000 0.14635 0.14594 3.13604 D53 0.04133 -0.00011 0.00000 -0.02987 -0.02980 0.01154 D54 2.20106 0.00005 0.00000 -0.02266 -0.02304 2.17802 D55 -2.05187 -0.00003 0.00000 -0.01662 -0.01699 -2.06887 D56 -2.11560 -0.00015 0.00000 -0.03787 -0.03739 -2.15299 D57 0.04412 0.00001 0.00000 -0.03067 -0.03063 0.01349 D58 2.07438 -0.00006 0.00000 -0.02463 -0.02458 2.04979 D59 2.13584 -0.00013 0.00000 -0.03665 -0.03621 2.09963 D60 -1.98762 0.00003 0.00000 -0.02944 -0.02946 -2.01707 D61 0.04263 -0.00005 0.00000 -0.02340 -0.02341 0.01923 D62 0.01329 -0.00003 0.00000 -0.03611 -0.03739 -0.02411 D63 -3.11831 -0.00004 0.00000 -0.03879 -0.04062 3.12426 D64 0.00274 -0.00008 0.00000 -0.00174 -0.00047 0.00226 D65 3.14115 -0.00012 0.00000 -0.00427 -0.00239 3.13876 D66 0.07900 0.00013 0.00000 -0.14776 -0.14726 -0.06826 D67 -1.70703 0.00012 0.00000 -0.10790 -0.10653 -1.81356 D68 1.90959 0.00015 0.00000 -0.09508 -0.09399 1.81560 D69 1.84371 -0.00012 0.00000 -0.11806 -0.11898 1.72473 D70 0.05768 -0.00012 0.00000 -0.07820 -0.07825 -0.02057 D71 -2.60889 -0.00010 0.00000 -0.06539 -0.06571 -2.67460 D72 -1.80494 -0.00019 0.00000 -0.11331 -0.11378 -1.91872 D73 2.69221 -0.00019 0.00000 -0.07346 -0.07305 2.61916 D74 0.02565 -0.00017 0.00000 -0.06064 -0.06051 -0.03487 D75 -1.97510 0.00012 0.00000 0.02993 0.03379 -1.94131 D76 1.17051 0.00017 0.00000 0.03313 0.03623 1.20673 D77 -0.01840 0.00016 0.00000 0.04040 0.03996 0.02156 D78 3.12721 0.00021 0.00000 0.04360 0.04240 -3.11358 D79 2.65260 0.00015 0.00000 0.03899 0.03935 2.69196 D80 -0.48497 0.00020 0.00000 0.04219 0.04179 -0.44319 D81 1.92256 0.00009 0.00000 0.06436 0.06082 1.98338 D82 -1.23168 0.00010 0.00000 0.06777 0.06490 -1.16678 D83 -0.02496 0.00013 0.00000 0.06205 0.06242 0.03745 D84 3.10399 0.00014 0.00000 0.06546 0.06650 -3.11270 D85 -2.71976 0.00008 0.00000 0.06438 0.06409 -2.65567 D86 0.40919 0.00009 0.00000 0.06778 0.06817 0.47736 Item Value Threshold Converged? Maximum Force 0.001852 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.445212 0.001800 NO RMS Displacement 0.094369 0.001200 NO Predicted change in Energy=-7.929104D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.615598 2.368473 0.041180 2 6 0 1.834307 2.051930 0.622485 3 6 0 1.090225 4.650642 0.621805 4 6 0 0.226916 3.699995 0.049447 5 1 0 0.058639 1.616154 -0.538096 6 1 0 -0.645912 4.034946 -0.527155 7 1 0 0.904656 5.723181 0.453997 8 1 0 2.284478 1.054440 0.478375 9 6 0 1.910283 4.282930 1.805556 10 1 0 2.821141 4.935059 1.873457 11 1 0 1.296358 4.499004 2.724433 12 6 0 2.321518 2.816298 1.809233 13 1 0 3.436109 2.722355 1.892871 14 1 0 1.884406 2.325624 2.724372 15 8 0 1.926963 3.607557 -2.809068 16 6 0 2.737561 4.426657 -0.757688 17 6 0 3.080186 3.065696 -0.814978 18 1 0 3.287360 5.196094 -0.208086 19 1 0 3.940175 2.582017 -0.344001 20 6 0 2.534812 2.550125 -2.103598 21 8 0 2.512896 1.459290 -2.651095 22 6 0 2.028997 4.768607 -2.019346 23 8 0 1.549742 5.787987 -2.489658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386855 0.000000 3 C 2.402227 2.703139 0.000000 4 C 1.387116 2.372382 1.405926 0.000000 5 H 1.100794 2.165605 3.408468 2.171616 0.000000 6 H 2.165997 3.377204 2.171028 1.098404 2.519338 7 H 3.392350 3.790873 1.101333 2.171698 4.309021 8 H 2.168636 1.103816 3.792029 3.378831 2.510597 9 C 2.907641 2.526418 1.486261 2.501490 4.004120 10 H 3.848250 3.294117 2.154901 3.403293 4.945921 11 H 3.493199 3.270434 2.118142 2.989593 4.526241 12 C 2.497343 1.493320 2.508164 2.874913 3.474323 13 H 3.392533 2.151540 3.291971 3.827912 4.305878 14 H 2.968371 2.120223 3.233762 3.433859 3.805321 15 O 3.373265 3.768835 3.682262 3.327133 3.551568 16 C 3.062194 2.891379 2.160298 2.735478 3.888929 17 C 2.700614 2.155513 2.921702 3.048067 3.362674 18 H 3.898190 3.561879 2.411149 3.416277 4.832133 19 H 3.353621 2.376924 3.651603 3.897815 4.004608 20 C 2.883826 2.858398 3.731867 3.359195 3.074822 21 O 3.416825 3.395296 4.787546 4.188005 3.242337 22 C 3.464694 3.794405 2.805510 2.944373 4.001796 23 O 4.355552 4.870784 3.344535 3.543534 4.841092 6 7 8 9 10 6 H 0.000000 7 H 2.493403 0.000000 8 H 4.299034 4.868434 0.000000 9 C 3.469462 2.216376 3.510638 0.000000 10 H 4.312030 2.511756 4.158542 1.122295 0.000000 11 H 3.815834 2.609008 4.229205 1.126022 1.799796 12 C 3.968558 3.506299 2.208325 1.523199 2.177819 13 H 4.923649 4.181336 2.471638 2.184299 2.296654 14 H 4.460573 4.202131 2.611603 2.162392 2.900118 15 O 3.465468 4.021016 4.177739 4.663814 4.948521 16 C 3.413864 2.551214 3.620081 2.697269 2.681116 17 C 3.860840 3.661345 2.520132 3.117295 3.284708 18 H 4.113477 2.528527 4.316284 2.604796 2.149028 19 H 4.814222 4.440505 2.398150 3.410888 3.421427 20 C 3.847970 4.389417 2.994382 4.321358 4.646167 21 O 4.595997 5.514417 3.163805 5.310162 5.713804 22 C 3.149607 2.879718 4.483182 3.857441 3.976068 23 O 3.427166 3.014206 5.635204 4.565529 4.623929 11 12 13 14 15 11 H 0.000000 12 C 2.172566 0.000000 13 H 2.902845 1.121666 0.000000 14 H 2.251528 1.126635 1.804598 0.000000 15 O 5.640210 4.702177 5.016905 5.680151 0.000000 16 C 3.769279 3.058664 3.227704 4.155352 2.352904 17 C 4.214717 2.743038 2.752637 3.808490 2.366417 18 H 3.612435 3.265862 3.248928 4.336726 3.337550 19 H 4.481059 2.703951 2.297253 3.702274 3.343847 20 C 5.351802 3.927670 4.100459 4.876753 1.409018 21 O 6.294134 4.666114 4.805755 5.480983 2.232336 22 C 4.807586 4.307562 4.633849 5.337783 1.407874 23 O 5.377028 5.282711 5.671247 6.267860 2.235753 16 17 18 19 20 16 C 0.000000 17 C 1.404595 0.000000 18 H 1.093789 2.224822 0.000000 19 H 2.240561 1.093319 2.697784 0.000000 20 C 2.318179 1.491237 3.340726 2.252164 0.000000 21 O 3.527142 2.504732 4.531202 2.936039 1.220718 22 C 1.486868 2.335681 2.246527 3.352694 2.276974 23 O 2.502770 3.543681 2.928348 4.538310 3.406341 21 22 23 21 O 0.000000 22 C 3.403651 0.000000 23 O 4.437493 1.220661 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 0.880948 -0.809013 1.392345 2 6 0 1.345038 -1.358099 0.206389 3 6 0 1.258708 1.337885 0.382979 4 6 0 0.846072 0.574292 1.489001 5 1 0 0.415325 -1.445537 2.160316 6 1 0 0.347760 1.066835 2.334919 7 1 0 1.043647 2.417729 0.358082 8 1 0 1.217023 -2.434146 -0.003714 9 6 0 2.367146 0.848687 -0.477848 10 1 0 2.293352 1.290905 -1.506704 11 1 0 3.331703 1.228249 -0.037973 12 6 0 2.420084 -0.670833 -0.569463 13 1 0 2.387569 -0.999865 -1.641291 14 1 0 3.407012 -1.019111 -0.152352 15 8 0 -2.168880 0.004428 0.202482 16 6 0 -0.274916 0.709317 -1.002584 17 6 0 -0.281758 -0.694695 -1.042478 18 1 0 0.160954 1.362919 -1.763634 19 1 0 0.122722 -1.333727 -1.832022 20 6 0 -1.467483 -1.130685 -0.250167 21 8 0 -1.938188 -2.211750 0.065885 22 6 0 -1.471137 1.146237 -0.235166 23 8 0 -1.950843 2.225720 0.072425 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579471 0.8571076 0.6514972 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6744219087 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.505670130592E-01 A.U. after 15 cycles Convg = 0.5669D-08 -V/T = 0.9989 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 -0.004066733 -0.004569598 -0.001510798 2 6 0.012997579 -0.003949858 0.003650650 3 6 -0.004906692 -0.007326289 -0.007712952 4 6 0.003022929 0.017358484 0.002522866 5 1 -0.000612382 0.000433431 -0.000331981 6 1 -0.001652885 0.000045762 -0.000765692 7 1 -0.000299466 0.000380489 0.000766366 8 1 -0.002054112 -0.000452035 0.000844188 9 6 0.000409066 -0.001322494 0.001527556 10 1 -0.000244210 0.000412656 0.000144189 11 1 0.000096421 -0.000273558 0.000326295 12 6 -0.001729310 -0.001652793 0.000087550 13 1 0.000011597 0.000626392 -0.000099262 14 1 0.000775355 -0.000624197 -0.000094559 15 8 -0.000779573 -0.000936294 0.000146650 16 6 0.000580800 0.008200927 0.003548538 17 6 -0.003338387 -0.004913530 -0.000521687 18 1 -0.000090287 0.000561306 -0.000486681 19 1 0.000361498 0.001154672 -0.000417064 20 6 0.001299457 -0.002507409 -0.001482446 21 8 0.000418354 -0.000045114 0.000046718 22 6 -0.000334050 -0.000454513 -0.000332022 23 8 0.000135032 -0.000146436 0.000143578 ------------------------------------------------------------------- Cartesian Forces: Max 0.017358484 RMS 0.003496772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009110945 RMS 0.001485508 Search for a saddle point. Step number 32 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 17 27 29 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05524 -0.00343 0.00256 0.00765 0.00861 Eigenvalues --- 0.01022 0.01336 0.01878 0.02174 0.02205 Eigenvalues --- 0.02543 0.03016 0.03327 0.03614 0.03669 Eigenvalues --- 0.03720 0.03838 0.03896 0.04022 0.04302 Eigenvalues --- 0.04334 0.04638 0.04965 0.05306 0.05813 Eigenvalues --- 0.06350 0.06893 0.07193 0.07374 0.07593 Eigenvalues --- 0.09211 0.10204 0.10418 0.11434 0.12690 Eigenvalues --- 0.14750 0.16209 0.17354 0.18740 0.24692 Eigenvalues --- 0.27096 0.29375 0.30530 0.31491 0.31952 Eigenvalues --- 0.32158 0.32209 0.32326 0.32419 0.32860 Eigenvalues --- 0.33160 0.35253 0.35870 0.37293 0.37315 Eigenvalues --- 0.40704 0.42614 0.43212 0.46139 0.54514 Eigenvalues --- 0.57884 1.11618 1.12850 Eigenvectors required to have negative eigenvalues: R10 R6 D73 D85 D86 1 0.57018 0.52460 0.17831 -0.16599 -0.15867 D67 R2 A39 D69 D32 1 0.14984 0.13529 -0.12616 -0.12318 0.12164 RFO step: Lambda0=1.242569369D-05 Lambda=-3.57424252D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05479030 RMS(Int)= 0.00240351 Iteration 2 RMS(Cart)= 0.00283486 RMS(Int)= 0.00073923 Iteration 3 RMS(Cart)= 0.00000372 RMS(Int)= 0.00073922 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62078 0.00778 0.00000 0.03871 0.03841 2.65918 R2 2.62127 0.00852 0.00000 0.04383 0.04351 2.66479 R3 2.08020 0.00019 0.00000 -0.00276 -0.00276 2.07744 R4 2.08591 -0.00054 0.00000 -0.00771 -0.00771 2.07820 R5 2.82197 -0.00136 0.00000 -0.01344 -0.01355 2.80841 R6 4.07333 -0.00039 0.00000 -0.06313 -0.06319 4.01014 R7 2.65681 -0.00911 0.00000 -0.05902 -0.05901 2.59780 R8 2.08122 0.00030 0.00000 0.00428 0.00428 2.08550 R9 2.80863 0.00364 0.00000 0.01781 0.01819 2.82682 R10 4.08237 -0.00087 0.00000 0.09329 0.09334 4.17571 R11 2.07568 0.00173 0.00000 0.01078 0.01078 2.08646 R12 2.12083 0.00005 0.00000 0.00216 0.00216 2.12299 R13 2.12787 0.00016 0.00000 -0.00117 -0.00117 2.12670 R14 2.87843 0.00187 0.00000 0.00605 0.00634 2.88476 R15 2.11964 -0.00005 0.00000 -0.00144 -0.00144 2.11821 R16 2.12903 -0.00011 0.00000 0.00161 0.00161 2.13064 R17 2.66266 0.00076 0.00000 -0.00364 -0.00338 2.65928 R18 2.66050 0.00211 0.00000 0.01082 0.01108 2.67158 R19 2.65430 0.00533 0.00000 0.01831 0.01800 2.67230 R20 2.06696 0.00010 0.00000 -0.00645 -0.00645 2.06051 R21 2.80977 0.00024 0.00000 -0.00297 -0.00307 2.80670 R22 2.06607 -0.00041 0.00000 0.00109 0.00109 2.06717 R23 2.81803 0.00064 0.00000 0.00211 0.00202 2.82005 R24 2.30682 0.00001 0.00000 -0.00087 -0.00087 2.30595 R25 2.30672 -0.00023 0.00000 -0.00129 -0.00129 2.30543 A1 2.05199 -0.00052 0.00000 0.00953 0.00863 2.06061 A2 2.10505 0.00108 0.00000 0.01357 0.01380 2.11886 A3 2.11461 -0.00059 0.00000 -0.02650 -0.02613 2.08848 A4 2.10589 0.00093 0.00000 -0.00015 -0.00038 2.10551 A5 2.09784 -0.00174 0.00000 -0.04270 -0.04333 2.05451 A6 1.69214 -0.00167 0.00000 -0.01977 -0.01828 1.67386 A7 2.01889 0.00067 0.00000 0.02586 0.02557 2.04446 A8 1.67319 0.00085 0.00000 0.01274 0.01183 1.68503 A9 1.67163 0.00128 0.00000 0.05554 0.05428 1.72590 A10 2.08633 -0.00139 0.00000 0.00277 0.00250 2.08883 A11 2.08951 0.00066 0.00000 0.02105 0.01965 2.10916 A12 1.70941 0.00125 0.00000 -0.00663 -0.00552 1.70390 A13 2.04346 0.00049 0.00000 -0.00769 -0.00717 2.03630 A14 1.70334 0.00024 0.00000 -0.00430 -0.00443 1.69891 A15 1.63303 -0.00084 0.00000 -0.03197 -0.03250 1.60054 A16 2.07081 -0.00004 0.00000 -0.00420 -0.00473 2.06608 A17 2.10861 -0.00039 0.00000 -0.02641 -0.02629 2.08232 A18 2.08916 0.00053 0.00000 0.03308 0.03338 2.12254 A19 1.93076 -0.00042 0.00000 -0.01733 -0.01598 1.91478 A20 1.87721 -0.00051 0.00000 0.01697 0.01772 1.89493 A21 1.97046 0.00164 0.00000 0.01186 0.00830 1.97876 A22 1.85628 0.00016 0.00000 -0.01178 -0.01224 1.84405 A23 1.91795 -0.00067 0.00000 0.00080 0.00195 1.91990 A24 1.90709 -0.00029 0.00000 -0.00146 -0.00072 1.90638 A25 1.98542 -0.00023 0.00000 0.00194 -0.00191 1.98351 A26 1.91834 -0.00001 0.00000 0.01688 0.01792 1.93626 A27 1.87131 0.00018 0.00000 -0.02175 -0.02041 1.85090 A28 1.92741 -0.00007 0.00000 -0.00584 -0.00428 1.92313 A29 1.89290 0.00030 0.00000 0.00413 0.00465 1.89755 A30 1.86344 -0.00016 0.00000 0.00412 0.00365 1.86710 A31 1.88261 0.00141 0.00000 0.00603 0.00614 1.88875 A32 1.88864 0.00041 0.00000 -0.04503 -0.04499 1.84365 A33 1.56030 0.00054 0.00000 -0.02180 -0.02176 1.53854 A34 1.72603 -0.00061 0.00000 0.01977 0.01952 1.74554 A35 2.18890 -0.00004 0.00000 0.01878 0.01694 2.20584 A36 1.88018 -0.00111 0.00000 -0.01758 -0.01729 1.86289 A37 2.09916 0.00101 0.00000 0.02574 0.02576 2.12492 A38 1.86242 -0.00013 0.00000 0.04899 0.04903 1.91146 A39 1.53009 -0.00023 0.00000 0.02312 0.02412 1.55421 A40 1.77448 0.00082 0.00000 -0.01338 -0.01394 1.76054 A41 2.21800 -0.00062 0.00000 -0.03348 -0.03541 2.18259 A42 1.85566 0.00072 0.00000 0.01668 0.01674 1.87240 A43 2.10246 -0.00031 0.00000 -0.01472 -0.01518 2.08728 A44 1.90812 -0.00095 0.00000 -0.01183 -0.01214 1.89597 A45 2.02453 0.00078 0.00000 0.01072 0.01079 2.03532 A46 2.35051 0.00018 0.00000 0.00124 0.00131 2.35183 A47 1.89742 -0.00004 0.00000 0.00733 0.00702 1.90444 A48 2.03099 0.00011 0.00000 -0.00939 -0.00930 2.02169 A49 2.35476 -0.00007 0.00000 0.00196 0.00205 2.35682 D1 -2.93615 0.00010 0.00000 -0.00822 -0.00745 -2.94360 D2 0.58806 0.00036 0.00000 0.03779 0.03747 0.62552 D3 -1.17216 0.00029 0.00000 -0.00555 -0.00496 -1.17712 D4 0.04467 -0.00017 0.00000 -0.03421 -0.03401 0.01066 D5 -2.71431 0.00010 0.00000 0.01180 0.01091 -2.70340 D6 1.80866 0.00002 0.00000 -0.03154 -0.03151 1.77715 D7 0.01734 -0.00040 0.00000 -0.00254 -0.00274 0.01460 D8 2.97553 0.00026 0.00000 0.01639 0.01589 2.99141 D9 -2.96255 -0.00030 0.00000 0.01968 0.01952 -2.94303 D10 -0.00436 0.00036 0.00000 0.03861 0.03815 0.03379 D11 -0.58241 0.00072 0.00000 -0.11287 -0.11182 -0.69423 D12 -2.75377 0.00098 0.00000 -0.11980 -0.11886 -2.87263 D13 1.51025 0.00108 0.00000 -0.12144 -0.12096 1.38929 D14 2.92354 0.00088 0.00000 -0.06450 -0.06369 2.85985 D15 0.75217 0.00115 0.00000 -0.07143 -0.07073 0.68144 D16 -1.26699 0.00125 0.00000 -0.07307 -0.07283 -1.33982 D17 1.18939 -0.00084 0.00000 -0.11151 -0.11169 1.07769 D18 -0.98198 -0.00058 0.00000 -0.11844 -0.11873 -1.10071 D19 -3.00114 -0.00048 0.00000 -0.12008 -0.12083 -3.12197 D20 1.07390 -0.00068 0.00000 -0.01030 -0.00997 1.06393 D21 -2.97251 -0.00144 0.00000 -0.02870 -0.02799 -3.00050 D22 -0.86690 -0.00175 0.00000 -0.03978 -0.03952 -0.90642 D23 -3.08115 0.00013 0.00000 -0.01171 -0.01160 -3.09275 D24 -0.84437 -0.00064 0.00000 -0.03010 -0.02963 -0.87400 D25 1.26124 -0.00094 0.00000 -0.04119 -0.04116 1.22009 D26 -1.04566 0.00117 0.00000 0.02594 0.02739 -1.01827 D27 1.19112 0.00040 0.00000 0.00755 0.00936 1.20048 D28 -2.98645 0.00009 0.00000 -0.00354 -0.00216 -2.98862 D29 2.91951 0.00099 0.00000 -0.00347 -0.00352 2.91599 D30 -0.04077 0.00044 0.00000 -0.01583 -0.01607 -0.05684 D31 -0.60920 0.00041 0.00000 0.04162 0.04182 -0.56738 D32 2.71371 -0.00014 0.00000 0.02926 0.02927 2.74297 D33 1.11414 0.00033 0.00000 0.00493 0.00443 1.11857 D34 -1.84614 -0.00023 0.00000 -0.00743 -0.00812 -1.85426 D35 2.71893 0.00126 0.00000 -0.11588 -0.11603 2.60290 D36 -1.54378 0.00094 0.00000 -0.12950 -0.12922 -1.67300 D37 0.56146 0.00125 0.00000 -0.11249 -0.11250 0.44896 D38 -0.80049 0.00028 0.00000 -0.06980 -0.07012 -0.87061 D39 1.21999 -0.00003 0.00000 -0.08342 -0.08332 1.13667 D40 -2.95796 0.00028 0.00000 -0.06641 -0.06659 -3.02456 D41 0.95189 0.00019 0.00000 -0.09287 -0.09306 0.85883 D42 2.97237 -0.00013 0.00000 -0.10649 -0.10625 2.86611 D43 -1.20558 0.00018 0.00000 -0.08948 -0.08953 -1.29511 D44 -0.92638 -0.00131 0.00000 -0.01838 -0.01865 -0.94503 D45 3.13420 -0.00158 0.00000 -0.01909 -0.01949 3.11471 D46 1.02979 -0.00265 0.00000 -0.04298 -0.04320 0.98659 D47 -3.04494 -0.00022 0.00000 -0.01860 -0.01887 -3.06382 D48 1.01564 -0.00050 0.00000 -0.01931 -0.01971 0.99593 D49 -1.08877 -0.00157 0.00000 -0.04320 -0.04343 -1.13219 D50 1.17986 -0.00060 0.00000 -0.00428 -0.00547 1.17439 D51 -1.04274 -0.00088 0.00000 -0.00499 -0.00631 -1.04905 D52 3.13604 -0.00195 0.00000 -0.02888 -0.03003 3.10601 D53 0.01154 0.00040 0.00000 0.15592 0.15629 0.16782 D54 2.17802 0.00016 0.00000 0.17515 0.17524 2.35326 D55 -2.06887 0.00010 0.00000 0.17926 0.17995 -1.88891 D56 -2.15299 0.00026 0.00000 0.16935 0.16968 -1.98330 D57 0.01349 0.00002 0.00000 0.18859 0.18864 0.20213 D58 2.04979 -0.00004 0.00000 0.19270 0.19335 2.24314 D59 2.09963 0.00061 0.00000 0.18395 0.18373 2.28336 D60 -2.01707 0.00038 0.00000 0.20318 0.20269 -1.81439 D61 0.01923 0.00032 0.00000 0.20730 0.20740 0.22663 D62 -0.02411 0.00052 0.00000 0.01614 0.01616 -0.00795 D63 3.12426 0.00042 0.00000 -0.00125 -0.00118 3.12308 D64 0.00226 -0.00034 0.00000 -0.00908 -0.00923 -0.00697 D65 3.13876 -0.00034 0.00000 -0.02403 -0.02405 3.11471 D66 -0.06826 -0.00187 0.00000 -0.00512 -0.00500 -0.07326 D67 -1.81356 -0.00119 0.00000 -0.06134 -0.05970 -1.87326 D68 1.81560 -0.00071 0.00000 0.00658 0.00751 1.82310 D69 1.72473 -0.00084 0.00000 -0.06081 -0.06184 1.66289 D70 -0.02057 -0.00016 0.00000 -0.11703 -0.11655 -0.13711 D71 -2.67460 0.00032 0.00000 -0.04911 -0.04933 -2.72394 D72 -1.91872 -0.00086 0.00000 -0.00071 -0.00150 -1.92022 D73 2.61916 -0.00018 0.00000 -0.05693 -0.05620 2.56297 D74 -0.03487 0.00030 0.00000 0.01099 0.01101 -0.02386 D75 -1.94131 0.00013 0.00000 0.04449 0.04461 -1.89670 D76 1.20673 0.00013 0.00000 0.06345 0.06353 1.27026 D77 0.02156 -0.00001 0.00000 -0.00188 -0.00178 0.01978 D78 -3.11358 -0.00001 0.00000 0.01707 0.01713 -3.09644 D79 2.69196 -0.00034 0.00000 0.05306 0.05295 2.74490 D80 -0.44319 -0.00035 0.00000 0.07202 0.07186 -0.37132 D81 1.98338 -0.00011 0.00000 0.03706 0.03696 2.02034 D82 -1.16678 0.00002 0.00000 0.05907 0.05883 -1.10795 D83 0.03745 -0.00053 0.00000 -0.01692 -0.01701 0.02045 D84 -3.11270 -0.00040 0.00000 0.00509 0.00486 -3.10784 D85 -2.65567 0.00004 0.00000 0.05272 0.05339 -2.60229 D86 0.47736 0.00017 0.00000 0.07473 0.07525 0.55261 Item Value Threshold Converged? Maximum Force 0.009111 0.000450 NO RMS Force 0.001486 0.000300 NO Maximum Displacement 0.279425 0.001800 NO RMS Displacement 0.054781 0.001200 NO Predicted change in Energy=-2.275155D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643310 2.372167 0.030937 2 6 0 1.884976 2.047337 0.607917 3 6 0 1.059286 4.644713 0.650188 4 6 0 0.226088 3.718642 0.068839 5 1 0 0.092062 1.648993 -0.586864 6 1 0 -0.670636 4.022786 -0.498995 7 1 0 0.864303 5.721431 0.506692 8 1 0 2.337988 1.058850 0.443329 9 6 0 1.940400 4.269185 1.799229 10 1 0 2.879214 4.885712 1.774043 11 1 0 1.419230 4.548501 2.756777 12 6 0 2.291776 2.784004 1.832856 13 1 0 3.385896 2.649876 2.036182 14 1 0 1.736540 2.300002 2.686486 15 8 0 1.914629 3.581362 -2.807907 16 6 0 2.735762 4.468538 -0.778491 17 6 0 3.065645 3.093825 -0.811270 18 1 0 3.252719 5.244473 -0.213161 19 1 0 3.961236 2.651821 -0.364994 20 6 0 2.528149 2.539287 -2.088205 21 8 0 2.502164 1.432027 -2.600381 22 6 0 2.025692 4.768365 -2.048076 23 8 0 1.560983 5.773163 -2.560691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407180 0.000000 3 C 2.391856 2.725787 0.000000 4 C 1.410144 2.415735 1.374698 0.000000 5 H 1.099333 2.191054 3.382330 2.175168 0.000000 6 H 2.175276 3.414500 2.167959 1.104108 2.494859 7 H 3.390096 3.814576 1.103599 2.147137 4.286837 8 H 2.183301 1.099735 3.812648 3.416849 2.540423 9 C 2.899651 2.521687 1.495887 2.497241 3.996899 10 H 3.788878 3.225637 2.152503 3.362864 4.880415 11 H 3.573330 3.330217 2.139284 3.055694 4.620439 12 C 2.476683 1.486149 2.525861 2.872694 3.461507 13 H 3.408799 2.157720 3.363550 3.872607 4.327988 14 H 2.872681 2.099124 3.178498 3.338574 3.720610 15 O 3.337281 3.744592 3.717627 3.338516 3.462490 16 C 3.070554 2.916878 2.209691 2.752958 3.869845 17 C 2.664172 2.122077 2.926874 3.037775 3.313623 18 H 3.888282 3.573034 2.432331 3.401203 4.801758 19 H 3.353148 2.371246 3.663813 3.908663 4.003173 20 C 2.841006 2.815096 3.753556 3.367968 2.996860 21 O 3.356046 3.324561 4.792646 4.187347 3.148003 22 C 3.460498 3.805009 2.868774 2.970156 3.950259 23 O 4.373264 4.901717 3.440181 3.594083 4.802343 6 7 8 9 10 6 H 0.000000 7 H 2.500569 0.000000 8 H 4.327206 4.890340 0.000000 9 C 3.487128 2.222083 3.507534 0.000000 10 H 4.302648 2.522790 4.087615 1.123438 0.000000 11 H 3.904354 2.597420 4.286470 1.125404 1.791935 12 C 3.968374 3.524893 2.215644 1.526552 2.183053 13 H 4.976692 4.258195 2.483275 2.183522 2.307468 14 H 4.348537 4.149515 2.633239 2.169439 2.970548 15 O 3.494213 4.082849 4.136767 4.658269 4.860660 16 C 3.446790 2.593028 3.643768 2.704992 2.590374 17 C 3.862678 3.672499 2.498925 3.076094 3.151104 18 H 4.119094 2.539726 4.334415 2.592891 2.053581 19 H 4.832364 4.446722 2.413685 3.373945 3.276662 20 C 3.867633 4.430341 2.938796 4.295363 4.532760 21 O 4.603750 5.543960 3.070894 5.265133 5.586206 22 C 3.197769 2.963782 4.479412 3.880492 3.918018 23 O 3.506356 3.145931 5.643813 4.627614 4.616841 11 12 13 14 15 11 H 0.000000 12 C 2.174492 0.000000 13 H 2.826979 1.120906 0.000000 14 H 2.271866 1.127487 1.807119 0.000000 15 O 5.669788 4.723844 5.147572 5.644639 0.000000 16 C 3.773297 3.139094 3.413590 4.207975 2.362175 17 C 4.190194 2.772411 2.899592 3.825045 2.355651 18 H 3.559016 3.341183 3.436454 4.401892 3.359930 19 H 4.450241 2.763171 2.469143 3.792700 3.319710 20 C 5.361017 3.935795 4.214088 4.845779 1.407231 21 O 6.291606 4.639580 4.874614 5.412072 2.237835 22 C 4.847964 4.366936 4.797845 5.347196 1.413738 23 O 5.458513 5.363990 5.849485 6.294961 2.233870 16 17 18 19 20 16 C 0.000000 17 C 1.414119 0.000000 18 H 1.090375 2.240093 0.000000 19 H 2.230074 1.093898 2.692006 0.000000 20 C 2.341040 1.492307 3.370286 2.244072 0.000000 21 O 3.548838 2.505994 4.560362 2.934918 1.220256 22 C 1.485242 2.327075 2.258138 3.325486 2.285358 23 O 2.501677 3.536006 2.941493 4.508334 3.408315 21 22 23 21 O 0.000000 22 C 3.415146 0.000000 23 O 4.442169 1.219979 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 0.879150 -0.792090 1.367565 2 6 0 1.351191 -1.345114 0.162784 3 6 0 1.264430 1.367629 0.414599 4 6 0 0.848922 0.612768 1.485735 5 1 0 0.382129 -1.412717 2.126726 6 1 0 0.352473 1.071134 2.358943 7 1 0 1.053810 2.450764 0.394868 8 1 0 1.222835 -2.416332 -0.050364 9 6 0 2.344533 0.876915 -0.496584 10 1 0 2.173315 1.271927 -1.534256 11 1 0 3.324101 1.318124 -0.161453 12 6 0 2.463756 -0.644604 -0.530126 13 1 0 2.564770 -1.001462 -1.587898 14 1 0 3.406327 -0.945744 0.010338 15 8 0 -2.164020 -0.055622 0.212501 16 6 0 -0.308470 0.748198 -1.008434 17 6 0 -0.261944 -0.664877 -1.036501 18 1 0 0.135704 1.424637 -1.739225 19 1 0 0.125405 -1.264388 -1.865452 20 6 0 -1.427658 -1.162530 -0.248827 21 8 0 -1.842043 -2.265495 0.068631 22 6 0 -1.519318 1.120936 -0.233285 23 8 0 -2.062490 2.171201 0.067144 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571291 0.8537893 0.6474643 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1813898695 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.491989218995E-01 A.U. after 15 cycles Convg = 0.5482D-08 -V/T = 0.9990 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 0.007514480 0.006694199 0.003338761 2 6 -0.016418417 0.005764912 -0.009042221 3 6 0.011384827 0.010973533 0.009372469 4 6 -0.006027798 -0.023021447 -0.006947415 5 1 0.000686257 -0.000912630 0.000537914 6 1 0.002116541 -0.000050149 0.000871941 7 1 0.001003538 -0.000196740 0.001619299 8 1 -0.001104430 -0.001746115 0.000459757 9 6 -0.000279809 -0.000273999 -0.001971961 10 1 -0.000033085 -0.000455158 0.000959886 11 1 -0.001364965 -0.000840611 -0.000958258 12 6 -0.000061798 0.003382733 0.002491964 13 1 0.000107143 0.000544058 -0.000922225 14 1 0.001361442 0.000495480 0.001235545 15 8 -0.000243442 0.000481097 0.000306358 16 6 -0.002016159 -0.010567655 -0.003079776 17 6 0.004271308 0.005797459 0.000923414 18 1 0.000486389 0.001094814 -0.001720441 19 1 -0.000287784 -0.000388572 0.001907223 20 6 -0.001868293 0.004172992 0.001531440 21 8 0.000849680 0.000228677 -0.000759078 22 6 0.000840713 -0.001968936 -0.000110570 23 8 -0.000916338 0.000792059 -0.000044028 ------------------------------------------------------------------- Cartesian Forces: Max 0.023021447 RMS 0.004982263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014357210 RMS 0.002139878 Search for a saddle point. Step number 33 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 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05511 -0.00142 0.00429 0.00763 0.00855 Eigenvalues --- 0.01027 0.01335 0.01874 0.02173 0.02215 Eigenvalues --- 0.02546 0.02995 0.03315 0.03605 0.03669 Eigenvalues --- 0.03718 0.03845 0.03900 0.04018 0.04271 Eigenvalues --- 0.04342 0.04685 0.04969 0.05317 0.05794 Eigenvalues --- 0.06352 0.06924 0.07193 0.07374 0.07565 Eigenvalues --- 0.09212 0.10182 0.10491 0.11402 0.12683 Eigenvalues --- 0.14788 0.16206 0.17356 0.18606 0.24660 Eigenvalues --- 0.27114 0.29323 0.30527 0.31489 0.32084 Eigenvalues --- 0.32163 0.32211 0.32327 0.32406 0.32860 Eigenvalues --- 0.33219 0.35240 0.35825 0.37259 0.37387 Eigenvalues --- 0.40740 0.42620 0.44068 0.46220 0.54501 Eigenvalues --- 0.57959 1.11620 1.12850 Eigenvectors required to have negative eigenvalues: R10 R6 D73 D85 D86 1 0.56763 0.52724 0.17588 -0.16964 -0.16149 D67 R2 A39 D69 D32 1 0.14606 0.13544 -0.13025 -0.12413 0.12228 RFO step: Lambda0=9.055702500D-08 Lambda=-3.67048698D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09721612 RMS(Int)= 0.00373466 Iteration 2 RMS(Cart)= 0.00528272 RMS(Int)= 0.00130371 Iteration 3 RMS(Cart)= 0.00000942 RMS(Int)= 0.00130369 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00130369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65918 -0.01192 0.00000 -0.03988 -0.03954 2.61964 R2 2.66479 -0.01114 0.00000 -0.04023 -0.03982 2.62496 R3 2.07744 -0.00005 0.00000 0.00396 0.00396 2.08140 R4 2.07820 0.00105 0.00000 0.00735 0.00735 2.08555 R5 2.80841 0.00407 0.00000 0.01613 0.01666 2.82508 R6 4.01014 0.00121 0.00000 0.04702 0.04674 4.05688 R7 2.59780 0.01436 0.00000 0.05456 0.05459 2.65240 R8 2.08550 -0.00058 0.00000 -0.00431 -0.00431 2.08119 R9 2.82682 -0.00476 0.00000 -0.01759 -0.01778 2.80904 R10 4.17571 -0.00012 0.00000 -0.04608 -0.04638 4.12933 R11 2.08646 -0.00218 0.00000 -0.00989 -0.00989 2.07657 R12 2.12299 -0.00030 0.00000 0.00030 0.00030 2.12329 R13 2.12670 -0.00039 0.00000 -0.00057 -0.00057 2.12614 R14 2.88476 -0.00410 0.00000 -0.01322 -0.01264 2.87212 R15 2.11821 -0.00013 0.00000 -0.00137 -0.00137 2.11683 R16 2.13064 0.00005 0.00000 -0.00023 -0.00023 2.13041 R17 2.65928 -0.00150 0.00000 -0.00167 -0.00135 2.65793 R18 2.67158 -0.00276 0.00000 -0.01218 -0.01199 2.65958 R19 2.67230 -0.00698 0.00000 -0.02221 -0.02339 2.64890 R20 2.06051 0.00012 0.00000 0.00566 0.00566 2.06617 R21 2.80670 -0.00003 0.00000 0.00767 0.00746 2.81416 R22 2.06717 0.00070 0.00000 -0.00033 -0.00033 2.06683 R23 2.82005 -0.00067 0.00000 -0.00015 -0.00013 2.81992 R24 2.30595 0.00009 0.00000 0.00092 0.00092 2.30687 R25 2.30543 0.00102 0.00000 0.00147 0.00147 2.30689 A1 2.06061 0.00142 0.00000 -0.00704 -0.00772 2.05289 A2 2.11886 -0.00196 0.00000 -0.00910 -0.00884 2.11002 A3 2.08848 0.00064 0.00000 0.01891 0.01909 2.10758 A4 2.10551 -0.00196 0.00000 -0.00826 -0.00884 2.09667 A5 2.05451 0.00229 0.00000 0.00641 0.00629 2.06080 A6 1.67386 0.00123 0.00000 0.02272 0.02180 1.69566 A7 2.04446 -0.00056 0.00000 -0.01216 -0.01181 2.03264 A8 1.68503 0.00042 0.00000 0.02254 0.02451 1.70953 A9 1.72590 -0.00117 0.00000 -0.01248 -0.01407 1.71183 A10 2.08883 0.00218 0.00000 0.00655 0.00674 2.09557 A11 2.10916 -0.00115 0.00000 0.00506 0.00503 2.11418 A12 1.70390 -0.00271 0.00000 -0.04261 -0.04344 1.66046 A13 2.03630 -0.00097 0.00000 -0.01592 -0.01590 2.02039 A14 1.69891 -0.00008 0.00000 0.02144 0.02374 1.72265 A15 1.60054 0.00260 0.00000 0.03558 0.03375 1.63428 A16 2.06608 -0.00071 0.00000 0.00382 0.00276 2.06884 A17 2.08232 0.00089 0.00000 0.02658 0.02692 2.10924 A18 2.12254 -0.00021 0.00000 -0.03120 -0.03062 2.09192 A19 1.91478 0.00034 0.00000 0.00339 0.00364 1.91842 A20 1.89493 0.00064 0.00000 -0.00248 -0.00159 1.89334 A21 1.97876 -0.00157 0.00000 -0.00512 -0.00703 1.97173 A22 1.84405 0.00007 0.00000 0.00673 0.00644 1.85049 A23 1.91990 0.00081 0.00000 -0.00117 -0.00112 1.91878 A24 1.90638 -0.00018 0.00000 -0.00055 0.00055 1.90692 A25 1.98351 0.00005 0.00000 -0.01466 -0.01687 1.96663 A26 1.93626 0.00057 0.00000 0.00313 0.00427 1.94054 A27 1.85090 0.00013 0.00000 0.01028 0.01052 1.86141 A28 1.92313 -0.00056 0.00000 0.00822 0.00805 1.93118 A29 1.89755 -0.00006 0.00000 -0.00064 0.00092 1.89847 A30 1.86710 -0.00013 0.00000 -0.00605 -0.00642 1.86068 A31 1.88875 -0.00216 0.00000 -0.00849 -0.00860 1.88015 A32 1.84365 -0.00073 0.00000 0.00237 -0.00386 1.83979 A33 1.53854 -0.00051 0.00000 -0.02029 -0.01723 1.52131 A34 1.74554 0.00084 0.00000 0.04587 0.04799 1.79354 A35 2.20584 0.00041 0.00000 0.01041 0.01015 2.21599 A36 1.86289 0.00107 0.00000 0.01057 0.01128 1.87417 A37 2.12492 -0.00132 0.00000 -0.03251 -0.03283 2.09209 A38 1.91146 0.00044 0.00000 0.00324 -0.00400 1.90746 A39 1.55421 0.00078 0.00000 0.03560 0.03819 1.59240 A40 1.76054 -0.00121 0.00000 -0.08092 -0.07815 1.68239 A41 2.18259 0.00008 0.00000 0.00600 0.00605 2.18864 A42 1.87240 -0.00093 0.00000 -0.01173 -0.01221 1.86020 A43 2.08728 0.00084 0.00000 0.02623 0.02638 2.11366 A44 1.89597 0.00161 0.00000 0.01256 0.01227 1.90824 A45 2.03532 -0.00111 0.00000 -0.00862 -0.00849 2.02683 A46 2.35183 -0.00049 0.00000 -0.00387 -0.00373 2.34810 A47 1.90444 0.00042 0.00000 -0.00204 -0.00264 1.90180 A48 2.02169 -0.00007 0.00000 0.00834 0.00867 2.03036 A49 2.35682 -0.00036 0.00000 -0.00630 -0.00601 2.35081 D1 -2.94360 -0.00121 0.00000 -0.02822 -0.02743 -2.97103 D2 0.62552 -0.00050 0.00000 0.01070 0.01075 0.63628 D3 -1.17712 -0.00038 0.00000 0.01080 0.01308 -1.16404 D4 0.01066 -0.00047 0.00000 -0.00926 -0.00939 0.00128 D5 -2.70340 0.00023 0.00000 0.02966 0.02880 -2.67460 D6 1.77715 0.00036 0.00000 0.02975 0.03112 1.80826 D7 0.01460 0.00027 0.00000 0.02161 0.02164 0.03624 D8 2.99141 0.00002 0.00000 0.01331 0.01239 3.00381 D9 -2.94303 -0.00016 0.00000 0.00604 0.00672 -2.93631 D10 0.03379 -0.00040 0.00000 -0.00226 -0.00253 0.03125 D11 -0.69423 -0.00096 0.00000 -0.08696 -0.08741 -0.78163 D12 -2.87263 -0.00072 0.00000 -0.08915 -0.08855 -2.96118 D13 1.38929 -0.00092 0.00000 -0.08936 -0.08911 1.30018 D14 2.85985 0.00010 0.00000 -0.05017 -0.05114 2.80871 D15 0.68144 0.00035 0.00000 -0.05236 -0.05228 0.62916 D16 -1.33982 0.00014 0.00000 -0.05257 -0.05284 -1.39266 D17 1.07769 0.00041 0.00000 -0.06597 -0.06846 1.00923 D18 -1.10071 0.00066 0.00000 -0.06816 -0.06960 -1.17032 D19 -3.12197 0.00045 0.00000 -0.06838 -0.07017 3.09104 D20 1.06393 0.00089 0.00000 -0.14247 -0.14247 0.92146 D21 -3.00050 0.00142 0.00000 -0.11975 -0.11985 -3.12035 D22 -0.90642 0.00233 0.00000 -0.09280 -0.09351 -0.99993 D23 -3.09275 -0.00080 0.00000 -0.14206 -0.14152 3.04891 D24 -0.87400 -0.00026 0.00000 -0.11934 -0.11891 -0.99291 D25 1.22009 0.00065 0.00000 -0.09238 -0.09257 1.12751 D26 -1.01827 -0.00153 0.00000 -0.15191 -0.15109 -1.16935 D27 1.20048 -0.00100 0.00000 -0.12919 -0.12847 1.07201 D28 -2.98862 -0.00008 0.00000 -0.10223 -0.10213 -3.09075 D29 2.91599 -0.00038 0.00000 0.03669 0.03593 2.95192 D30 -0.05684 -0.00023 0.00000 0.03938 0.03942 -0.01742 D31 -0.56738 -0.00037 0.00000 0.01900 0.01907 -0.54831 D32 2.74297 -0.00022 0.00000 0.02170 0.02256 2.76554 D33 1.11857 0.00081 0.00000 0.03583 0.03299 1.15157 D34 -1.85426 0.00095 0.00000 0.03852 0.03649 -1.81777 D35 2.60290 -0.00131 0.00000 -0.09813 -0.09914 2.50376 D36 -1.67300 -0.00069 0.00000 -0.08965 -0.09038 -1.76338 D37 0.44896 -0.00150 0.00000 -0.09551 -0.09540 0.35355 D38 -0.87061 -0.00071 0.00000 -0.11122 -0.11125 -0.98187 D39 1.13667 -0.00009 0.00000 -0.10275 -0.10249 1.03418 D40 -3.02456 -0.00089 0.00000 -0.10860 -0.10752 -3.13207 D41 0.85883 0.00043 0.00000 -0.07060 -0.06959 0.78924 D42 2.86611 0.00104 0.00000 -0.06213 -0.06082 2.80529 D43 -1.29511 0.00024 0.00000 -0.06798 -0.06585 -1.36096 D44 -0.94503 0.00090 0.00000 -0.15194 -0.15195 -1.09699 D45 3.11471 0.00077 0.00000 -0.15666 -0.15650 2.95821 D46 0.98659 0.00215 0.00000 -0.12305 -0.12280 0.86379 D47 -3.06382 -0.00070 0.00000 -0.15385 -0.15393 3.06544 D48 0.99593 -0.00083 0.00000 -0.15857 -0.15847 0.83746 D49 -1.13219 0.00055 0.00000 -0.12497 -0.12477 -1.25696 D50 1.17439 -0.00013 0.00000 -0.14554 -0.14682 1.02757 D51 -1.04905 -0.00026 0.00000 -0.15027 -0.15137 -1.20042 D52 3.10601 0.00112 0.00000 -0.11666 -0.11766 2.98835 D53 0.16782 -0.00101 0.00000 0.10711 0.10637 0.27419 D54 2.35326 -0.00065 0.00000 0.10668 0.10558 2.45885 D55 -1.88891 -0.00117 0.00000 0.10366 0.10295 -1.78596 D56 -1.98330 -0.00093 0.00000 0.10724 0.10749 -1.87581 D57 0.20213 -0.00058 0.00000 0.10682 0.10671 0.30884 D58 2.24314 -0.00109 0.00000 0.10380 0.10407 2.34722 D59 2.28336 -0.00136 0.00000 0.10011 0.10006 2.38342 D60 -1.81439 -0.00101 0.00000 0.09968 0.09928 -1.71511 D61 0.22663 -0.00152 0.00000 0.09666 0.09664 0.32327 D62 -0.00795 0.00008 0.00000 0.02942 0.02839 0.02045 D63 3.12308 0.00021 0.00000 0.03547 0.03398 -3.12613 D64 -0.00697 0.00018 0.00000 -0.00933 -0.00817 -0.01514 D65 3.11471 0.00030 0.00000 -0.00930 -0.00765 3.10706 D66 -0.07326 0.00310 0.00000 0.18549 0.18481 0.11155 D67 -1.87326 0.00166 0.00000 0.13234 0.13356 -1.73970 D68 1.82310 0.00146 0.00000 0.08813 0.08857 1.91167 D69 1.66289 0.00202 0.00000 0.16508 0.16323 1.82611 D70 -0.13711 0.00058 0.00000 0.11194 0.11197 -0.02514 D71 -2.72394 0.00038 0.00000 0.06772 0.06698 -2.65696 D72 -1.92022 0.00205 0.00000 0.12968 0.12848 -1.79174 D73 2.56297 0.00061 0.00000 0.07653 0.07723 2.64020 D74 -0.02386 0.00041 0.00000 0.03231 0.03224 0.00838 D75 -1.89670 -0.00019 0.00000 -0.03838 -0.03473 -1.93143 D76 1.27026 -0.00035 0.00000 -0.03868 -0.03565 1.23462 D77 0.01978 -0.00034 0.00000 -0.01511 -0.01596 0.00382 D78 -3.09644 -0.00050 0.00000 -0.01541 -0.01688 -3.11333 D79 2.74490 0.00018 0.00000 -0.03596 -0.03558 2.70932 D80 -0.37132 0.00003 0.00000 -0.03626 -0.03650 -0.40783 D81 2.02034 -0.00066 0.00000 -0.07450 -0.07761 1.94273 D82 -1.10795 -0.00082 0.00000 -0.08212 -0.08464 -1.19259 D83 0.02045 -0.00030 0.00000 -0.03914 -0.03852 -0.01808 D84 -3.10784 -0.00046 0.00000 -0.04676 -0.04555 3.12979 D85 -2.60229 -0.00024 0.00000 -0.07378 -0.07424 -2.67653 D86 0.55261 -0.00040 0.00000 -0.08140 -0.08127 0.47134 Item Value Threshold Converged? Maximum Force 0.014357 0.000450 NO RMS Force 0.002140 0.000300 NO Maximum Displacement 0.404954 0.001800 NO RMS Displacement 0.097208 0.001200 NO Predicted change in Energy=-2.894006D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.629626 2.422131 -0.015191 2 6 0 1.840062 2.063120 0.557220 3 6 0 1.113014 4.662283 0.699223 4 6 0 0.243464 3.753286 0.076596 5 1 0 0.076631 1.718215 -0.656944 6 1 0 -0.637777 4.123059 -0.465810 7 1 0 0.921535 5.744638 0.630348 8 1 0 2.264618 1.061272 0.372726 9 6 0 2.009940 4.233946 1.804514 10 1 0 2.993651 4.771665 1.729407 11 1 0 1.552881 4.557398 2.780389 12 6 0 2.241093 2.732028 1.832627 13 1 0 3.305694 2.501028 2.093521 14 1 0 1.604769 2.282179 2.647291 15 8 0 1.902934 3.472768 -2.790436 16 6 0 2.678088 4.506294 -0.817707 17 6 0 3.105634 3.172000 -0.776013 18 1 0 3.154529 5.364732 -0.336510 19 1 0 4.001956 2.809593 -0.264645 20 6 0 2.623669 2.530865 -2.034359 21 8 0 2.716457 1.412810 -2.515561 22 6 0 1.924274 4.692408 -2.088458 23 8 0 1.370671 5.637341 -2.627785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386254 0.000000 3 C 2.400486 2.702668 0.000000 4 C 1.389071 2.374192 1.403587 0.000000 5 H 1.101429 2.168603 3.403059 2.169660 0.000000 6 H 2.168531 3.380774 2.171021 1.098873 2.515986 7 H 3.397202 3.795078 1.101317 2.175294 4.310808 8 H 2.162317 1.103623 3.794743 3.379304 2.505809 9 C 2.915351 2.509400 1.486478 2.517374 4.015639 10 H 3.761988 3.168755 2.147101 3.366365 4.850488 11 H 3.636899 3.353562 2.129727 3.109931 4.696332 12 C 2.471294 1.494967 2.506601 2.849059 3.451184 13 H 3.407966 2.167962 3.379783 3.874711 4.313316 14 H 2.838891 2.114651 3.114753 3.259721 3.683915 15 O 3.229108 3.632886 3.770496 3.324515 3.311439 16 C 3.030506 2.926057 2.185147 2.700776 3.816648 17 C 2.696622 2.146811 2.892715 3.042508 3.361923 18 H 3.890666 3.664317 2.394569 3.352867 4.782595 19 H 3.403669 2.430323 3.564756 3.890149 4.093064 20 C 2.839907 2.747564 3.781202 3.408199 3.007502 21 O 3.409611 3.260821 4.844062 4.279346 3.242902 22 C 3.335973 3.730934 2.903484 2.897332 3.782703 23 O 4.208606 4.810368 3.476508 3.483380 4.573653 6 7 8 9 10 6 H 0.000000 7 H 2.502505 0.000000 8 H 4.301346 4.878950 0.000000 9 C 3.489566 2.201245 3.490091 0.000000 10 H 4.292661 2.539345 4.017348 1.123597 0.000000 11 H 3.940234 2.535905 4.304220 1.125104 1.796189 12 C 3.937724 3.501789 2.218849 1.519862 2.176491 13 H 4.973140 4.283233 2.473433 2.183004 2.320720 14 H 4.255496 4.064909 2.664519 2.164217 2.994836 15 O 3.504565 4.222120 3.993961 4.658799 4.827606 16 C 3.356436 2.591493 3.668278 2.719676 2.580270 17 C 3.874773 3.656036 2.545992 2.997898 2.974659 18 H 3.992500 2.462804 4.451373 2.678198 2.155371 19 H 4.826260 4.347929 2.545822 3.205983 2.973659 20 C 3.953790 4.508465 2.843005 4.244301 4.395908 21 O 4.774706 5.646522 2.944476 5.207785 5.420194 22 C 3.085653 3.082950 4.399819 3.920811 3.965595 23 O 3.316783 3.290693 5.544601 4.692915 4.729543 11 12 13 14 15 11 H 0.000000 12 C 2.168840 0.000000 13 H 2.787974 1.120179 0.000000 14 H 2.279700 1.127365 1.802138 0.000000 15 O 5.686216 4.694226 5.173495 5.574521 0.000000 16 C 3.770279 3.219201 3.590296 4.254987 2.358113 17 C 4.120481 2.783165 2.953717 3.842315 2.365344 18 H 3.596127 3.531381 3.758816 4.561465 3.341821 19 H 4.280774 2.739563 2.478092 3.808418 3.350420 20 C 5.332469 3.891068 4.183950 4.797692 1.406518 21 O 6.268129 4.568703 4.772322 5.352261 2.231771 22 C 4.884858 4.395267 4.919290 5.323402 1.407391 23 O 5.517954 5.393862 5.989281 6.256064 2.234979 16 17 18 19 20 16 C 0.000000 17 C 1.401740 0.000000 18 H 1.093372 2.236879 0.000000 19 H 2.222003 1.093722 2.692960 0.000000 20 C 2.320673 1.492240 3.345939 2.260365 0.000000 21 O 3.528997 2.504443 4.534077 2.944509 1.220742 22 C 1.489189 2.330186 2.243851 3.344854 2.272521 23 O 2.502995 3.537946 2.916573 4.528161 3.401815 21 22 23 21 O 0.000000 22 C 3.400843 0.000000 23 O 4.435131 1.220756 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 0.800791 -0.628263 1.437313 2 6 0 1.273010 -1.310635 0.326872 3 6 0 1.328424 1.390380 0.250293 4 6 0 0.849452 0.759669 1.409106 5 1 0 0.259596 -1.156720 2.237930 6 1 0 0.374289 1.356367 2.200114 7 1 0 1.213483 2.478698 0.126792 8 1 0 1.108673 -2.397958 0.233566 9 6 0 2.364761 0.749473 -0.601096 10 1 0 2.161828 0.971646 -1.683652 11 1 0 3.359295 1.221259 -0.368334 12 6 0 2.460611 -0.752517 -0.389392 13 1 0 2.629878 -1.278751 -1.363675 14 1 0 3.359057 -0.971440 0.255448 15 8 0 -2.143621 -0.079704 0.230390 16 6 0 -0.321740 0.736956 -1.024407 17 6 0 -0.241647 -0.662270 -1.049439 18 1 0 0.058115 1.430884 -1.779149 19 1 0 0.200768 -1.257267 -1.853476 20 6 0 -1.406080 -1.169554 -0.266152 21 8 0 -1.825816 -2.278928 0.022504 22 6 0 -1.521813 1.099562 -0.220651 23 8 0 -2.060513 2.149442 0.092077 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2660576 0.8598774 0.6530084 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1488518480 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.495709095555E-01 A.U. after 15 cycles Convg = 0.6442D-08 -V/T = 0.9989 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 -0.006234297 -0.004029291 -0.005485917 2 6 0.010070920 -0.006646831 0.008791636 3 6 -0.007586835 -0.005774070 -0.007931375 4 6 0.003342500 0.017610148 0.006033700 5 1 -0.000221723 0.000382822 -0.000080263 6 1 -0.001176325 0.000079514 -0.000583045 7 1 -0.000701101 0.000168347 -0.000911052 8 1 0.000476684 0.000869933 -0.000202416 9 6 0.001635590 -0.000230637 0.002114748 10 1 0.000084506 0.000201726 0.000582143 11 1 -0.000859384 -0.000335654 0.000063602 12 6 0.000103302 -0.001686356 -0.001966496 13 1 0.000508354 0.000749304 -0.001604118 14 1 0.000840016 -0.000372273 0.000268704 15 8 -0.000094581 0.000498227 -0.000829785 16 6 -0.003327565 0.008226974 0.002863762 17 6 0.002780622 -0.005340934 -0.002986411 18 1 0.000613001 -0.000370891 -0.000452129 19 1 -0.001751883 -0.001483991 0.000905274 20 6 0.001451032 -0.003794614 0.000930530 21 8 0.000603057 -0.000589636 -0.000327454 22 6 -0.000317460 0.002401803 0.000474230 23 8 -0.000238429 -0.000533621 0.000332133 ------------------------------------------------------------------- Cartesian Forces: Max 0.017610148 RMS 0.003822130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010580481 RMS 0.001767214 Search for a saddle point. Step number 34 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 25 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05497 -0.00058 0.00398 0.00765 0.00884 Eigenvalues --- 0.01038 0.01338 0.01856 0.02179 0.02240 Eigenvalues --- 0.02540 0.03005 0.03321 0.03599 0.03668 Eigenvalues --- 0.03719 0.03838 0.03902 0.04023 0.04273 Eigenvalues --- 0.04352 0.04682 0.04955 0.05295 0.05765 Eigenvalues --- 0.06304 0.06927 0.07195 0.07379 0.07497 Eigenvalues --- 0.09216 0.10208 0.10518 0.11378 0.12673 Eigenvalues --- 0.14776 0.16175 0.17264 0.18437 0.24659 Eigenvalues --- 0.27088 0.29244 0.30531 0.31475 0.32125 Eigenvalues --- 0.32189 0.32229 0.32326 0.32382 0.32856 Eigenvalues --- 0.33276 0.35215 0.35770 0.37210 0.37428 Eigenvalues --- 0.40739 0.42627 0.44824 0.46431 0.54444 Eigenvalues --- 0.58047 1.11622 1.12850 Eigenvectors required to have negative eigenvalues: R10 R6 D73 D85 D86 1 0.56736 0.52626 0.17364 -0.17236 -0.16391 D67 R2 A39 D69 D32 1 0.14056 0.13532 -0.13385 -0.12983 0.12469 RFO step: Lambda0=1.152155330D-05 Lambda=-2.46140284D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08230090 RMS(Int)= 0.00989214 Iteration 2 RMS(Cart)= 0.00916341 RMS(Int)= 0.00122858 Iteration 3 RMS(Cart)= 0.00011874 RMS(Int)= 0.00122280 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00122280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61964 0.01058 0.00000 0.00341 0.00367 2.62331 R2 2.62496 0.00961 0.00000 0.00841 0.00901 2.63398 R3 2.08140 -0.00009 0.00000 0.00045 0.00045 2.08185 R4 2.08555 -0.00057 0.00000 -0.00218 -0.00218 2.08337 R5 2.82508 -0.00251 0.00000 -0.00522 -0.00537 2.81971 R6 4.05688 -0.00073 0.00000 0.04564 0.04537 4.10225 R7 2.65240 -0.00975 0.00000 -0.00868 -0.00838 2.64402 R8 2.08119 0.00034 0.00000 0.00198 0.00198 2.08317 R9 2.80904 0.00461 0.00000 0.00169 0.00162 2.81066 R10 4.12933 -0.00042 0.00000 -0.03870 -0.03863 4.09070 R11 2.07657 0.00126 0.00000 0.00349 0.00349 2.08006 R12 2.12329 0.00013 0.00000 -0.00135 -0.00135 2.12194 R13 2.12614 0.00031 0.00000 0.00156 0.00156 2.12770 R14 2.87212 0.00244 0.00000 0.00625 0.00600 2.87812 R15 2.11683 -0.00004 0.00000 0.00322 0.00322 2.12006 R16 2.13041 -0.00013 0.00000 -0.00163 -0.00163 2.12878 R17 2.65793 0.00270 0.00000 0.00053 0.00112 2.65906 R18 2.65958 0.00246 0.00000 0.00144 0.00204 2.66162 R19 2.64890 0.00797 0.00000 0.00449 0.00341 2.65232 R20 2.06617 -0.00022 0.00000 -0.00032 -0.00032 2.06586 R21 2.81416 -0.00048 0.00000 0.00149 0.00128 2.81543 R22 2.06683 -0.00052 0.00000 -0.00191 -0.00191 2.06492 R23 2.81992 -0.00003 0.00000 -0.00457 -0.00479 2.81513 R24 2.30687 0.00071 0.00000 -0.00034 -0.00034 2.30653 R25 2.30689 -0.00045 0.00000 -0.00024 -0.00024 2.30666 A1 2.05289 -0.00126 0.00000 0.01000 0.00836 2.06125 A2 2.11002 0.00109 0.00000 -0.00334 -0.00262 2.10740 A3 2.10758 0.00014 0.00000 -0.00889 -0.00804 2.09954 A4 2.09667 0.00141 0.00000 0.00073 0.00046 2.09713 A5 2.06080 -0.00143 0.00000 0.03118 0.02857 2.08937 A6 1.69566 -0.00054 0.00000 0.00150 0.00259 1.69826 A7 2.03264 0.00053 0.00000 0.00142 0.00121 2.03385 A8 1.70953 -0.00039 0.00000 -0.02358 -0.02329 1.68625 A9 1.71183 -0.00019 0.00000 -0.05229 -0.05322 1.65861 A10 2.09557 -0.00172 0.00000 -0.00228 -0.00184 2.09373 A11 2.11418 0.00083 0.00000 -0.01266 -0.01485 2.09934 A12 1.66046 0.00223 0.00000 0.03006 0.03077 1.69123 A13 2.02039 0.00086 0.00000 0.00654 0.00805 2.02845 A14 1.72265 0.00027 0.00000 -0.01958 -0.01914 1.70351 A15 1.63428 -0.00247 0.00000 0.01240 0.01119 1.64547 A16 2.06884 0.00053 0.00000 -0.00417 -0.00575 2.06309 A17 2.10924 -0.00059 0.00000 -0.00498 -0.00420 2.10504 A18 2.09192 0.00008 0.00000 0.00748 0.00825 2.10018 A19 1.91842 -0.00017 0.00000 -0.00058 0.00136 1.91978 A20 1.89334 -0.00077 0.00000 -0.01374 -0.01135 1.88199 A21 1.97173 0.00154 0.00000 0.01561 0.00846 1.98019 A22 1.85049 0.00032 0.00000 0.00546 0.00437 1.85486 A23 1.91878 -0.00086 0.00000 -0.00019 0.00192 1.92070 A24 1.90692 -0.00013 0.00000 -0.00746 -0.00531 1.90161 A25 1.96663 0.00034 0.00000 0.02019 0.01280 1.97943 A26 1.94054 -0.00076 0.00000 -0.01832 -0.01562 1.92491 A27 1.86141 0.00028 0.00000 0.00846 0.01016 1.87157 A28 1.93118 0.00037 0.00000 -0.01000 -0.00798 1.92320 A29 1.89847 -0.00051 0.00000 0.00123 0.00337 1.90184 A30 1.86068 0.00027 0.00000 -0.00156 -0.00262 1.85806 A31 1.88015 0.00221 0.00000 0.00104 0.00125 1.88140 A32 1.83979 0.00084 0.00000 0.03630 0.03451 1.87430 A33 1.52131 0.00020 0.00000 0.02036 0.02115 1.54246 A34 1.79354 -0.00051 0.00000 -0.03947 -0.03820 1.75534 A35 2.21599 -0.00038 0.00000 -0.01282 -0.01376 2.20222 A36 1.87417 -0.00041 0.00000 -0.00804 -0.00755 1.86662 A37 2.09209 0.00054 0.00000 0.01080 0.01107 2.10316 A38 1.90746 -0.00055 0.00000 -0.02636 -0.02862 1.87884 A39 1.59240 -0.00136 0.00000 -0.03644 -0.03616 1.55624 A40 1.68239 0.00133 0.00000 0.04178 0.04308 1.72547 A41 2.18864 0.00071 0.00000 0.00083 -0.00044 2.18820 A42 1.86020 0.00034 0.00000 0.00796 0.00832 1.86851 A43 2.11366 -0.00068 0.00000 0.00588 0.00642 2.12008 A44 1.90824 -0.00143 0.00000 -0.00367 -0.00431 1.90393 A45 2.02683 0.00098 0.00000 0.00090 0.00122 2.02805 A46 2.34810 0.00044 0.00000 0.00279 0.00311 2.35120 A47 1.90180 -0.00071 0.00000 0.00310 0.00245 1.90424 A48 2.03036 0.00021 0.00000 -0.00244 -0.00214 2.02822 A49 2.35081 0.00050 0.00000 -0.00044 -0.00014 2.35066 D1 -2.97103 0.00076 0.00000 0.04561 0.04512 -2.92591 D2 0.63628 -0.00056 0.00000 -0.03320 -0.03443 0.60185 D3 -1.16404 0.00034 0.00000 0.01876 0.01925 -1.14479 D4 0.00128 0.00060 0.00000 0.03001 0.02972 0.03099 D5 -2.67460 -0.00072 0.00000 -0.04880 -0.04983 -2.72444 D6 1.80826 0.00018 0.00000 0.00316 0.00385 1.81211 D7 0.03624 -0.00004 0.00000 -0.03196 -0.03213 0.00411 D8 3.00381 0.00017 0.00000 -0.04209 -0.04199 2.96182 D9 -2.93631 0.00003 0.00000 -0.01695 -0.01734 -2.95365 D10 0.03125 0.00023 0.00000 -0.02707 -0.02720 0.00405 D11 -0.78163 0.00189 0.00000 0.17172 0.17188 -0.60975 D12 -2.96118 0.00173 0.00000 0.18384 0.18493 -2.77625 D13 1.30018 0.00164 0.00000 0.19035 0.19042 1.49060 D14 2.80871 0.00036 0.00000 0.09635 0.09568 2.90439 D15 0.62916 0.00020 0.00000 0.10847 0.10874 0.73790 D16 -1.39266 0.00011 0.00000 0.11498 0.11422 -1.27844 D17 1.00923 0.00077 0.00000 0.15148 0.15028 1.15951 D18 -1.17032 0.00062 0.00000 0.16360 0.16333 -1.00698 D19 3.09104 0.00052 0.00000 0.17011 0.16882 -3.02332 D20 0.92146 -0.00089 0.00000 0.06637 0.06570 0.98716 D21 -3.12035 -0.00091 0.00000 0.04234 0.04232 -3.07803 D22 -0.99993 -0.00167 0.00000 0.04694 0.04679 -0.95314 D23 3.04891 0.00035 0.00000 0.06195 0.06145 3.11036 D24 -0.99291 0.00033 0.00000 0.03792 0.03807 -0.95484 D25 1.12751 -0.00043 0.00000 0.04253 0.04254 1.17005 D26 -1.16935 0.00076 0.00000 0.04556 0.04715 -1.12221 D27 1.07201 0.00074 0.00000 0.02153 0.02377 1.09578 D28 -3.09075 -0.00002 0.00000 0.02613 0.02824 -3.06251 D29 2.95192 0.00055 0.00000 -0.00590 -0.00561 2.94630 D30 -0.01742 0.00042 0.00000 0.00539 0.00549 -0.01193 D31 -0.54831 0.00064 0.00000 -0.03198 -0.03086 -0.57917 D32 2.76554 0.00051 0.00000 -0.02070 -0.01976 2.74578 D33 1.15157 -0.00075 0.00000 -0.00082 -0.00158 1.14998 D34 -1.81777 -0.00088 0.00000 0.01046 0.00952 -1.80825 D35 2.50376 0.00101 0.00000 0.17672 0.17577 2.67952 D36 -1.76338 0.00087 0.00000 0.17522 0.17536 -1.58802 D37 0.35355 0.00116 0.00000 0.16631 0.16616 0.51971 D38 -0.98187 0.00059 0.00000 0.15018 0.14972 -0.83215 D39 1.03418 0.00044 0.00000 0.14869 0.14931 1.18349 D40 -3.13207 0.00074 0.00000 0.13977 0.14011 -2.99196 D41 0.78924 -0.00021 0.00000 0.13554 0.13524 0.92448 D42 2.80529 -0.00036 0.00000 0.13405 0.13484 2.94013 D43 -1.36096 -0.00006 0.00000 0.12513 0.12563 -1.23533 D44 -1.09699 -0.00107 0.00000 0.07823 0.07869 -1.01830 D45 2.95821 -0.00085 0.00000 0.07991 0.07989 3.03811 D46 0.86379 -0.00142 0.00000 0.06696 0.06688 0.93067 D47 3.06544 0.00013 0.00000 0.07743 0.07748 -3.14027 D48 0.83746 0.00034 0.00000 0.07911 0.07868 0.91614 D49 -1.25696 -0.00022 0.00000 0.06617 0.06567 -1.19130 D50 1.02757 -0.00030 0.00000 0.07113 0.06994 1.09751 D51 -1.20042 -0.00008 0.00000 0.07281 0.07115 -1.12927 D52 2.98835 -0.00065 0.00000 0.05986 0.05813 3.04648 D53 0.27419 0.00020 0.00000 -0.21816 -0.21864 0.05555 D54 2.45885 -0.00025 0.00000 -0.23488 -0.23587 2.22298 D55 -1.78596 -0.00002 0.00000 -0.24175 -0.24160 -2.02756 D56 -1.87581 -0.00004 0.00000 -0.22836 -0.22795 -2.10376 D57 0.30884 -0.00049 0.00000 -0.24508 -0.24517 0.06367 D58 2.34722 -0.00025 0.00000 -0.25195 -0.25090 2.09632 D59 2.38342 0.00015 0.00000 -0.23056 -0.23125 2.15218 D60 -1.71511 -0.00031 0.00000 -0.24728 -0.24847 -1.96358 D61 0.32327 -0.00007 0.00000 -0.25415 -0.25420 0.06907 D62 0.02045 -0.00014 0.00000 -0.01662 -0.01681 0.00363 D63 -3.12613 -0.00004 0.00000 -0.01305 -0.01337 -3.13950 D64 -0.01514 0.00009 0.00000 0.00545 0.00564 -0.00950 D65 3.10706 -0.00002 0.00000 0.01498 0.01522 3.12228 D66 0.11155 -0.00186 0.00000 -0.09005 -0.08997 0.02158 D67 -1.73970 0.00003 0.00000 -0.01910 -0.01819 -1.75788 D68 1.91167 -0.00044 0.00000 -0.04972 -0.04929 1.86239 D69 1.82611 -0.00108 0.00000 -0.03930 -0.04028 1.78583 D70 -0.02514 0.00081 0.00000 0.03166 0.03150 0.00636 D71 -2.65696 0.00034 0.00000 0.00104 0.00040 -2.65655 D72 -1.79174 -0.00149 0.00000 -0.05805 -0.05846 -1.85019 D73 2.64020 0.00041 0.00000 0.01291 0.01333 2.65352 D74 0.00838 -0.00006 0.00000 -0.01771 -0.01778 -0.00939 D75 -1.93143 -0.00059 0.00000 -0.01238 -0.01147 -1.94290 D76 1.23462 -0.00043 0.00000 -0.02439 -0.02354 1.21108 D77 0.00382 -0.00002 0.00000 0.00832 0.00818 0.01200 D78 -3.11333 0.00013 0.00000 -0.00369 -0.00389 -3.11722 D79 2.70932 -0.00067 0.00000 -0.01601 -0.01641 2.69291 D80 -0.40783 -0.00051 0.00000 -0.02802 -0.02848 -0.43630 D81 1.94273 0.00013 0.00000 0.01086 0.00972 1.95245 D82 -1.19259 0.00001 0.00000 0.00637 0.00538 -1.18721 D83 -0.01808 0.00015 0.00000 0.02179 0.02199 0.00391 D84 3.12979 0.00003 0.00000 0.01730 0.01765 -3.13574 D85 -2.67653 -0.00077 0.00000 -0.00539 -0.00516 -2.68169 D86 0.47134 -0.00089 0.00000 -0.00988 -0.00950 0.46184 Item Value Threshold Converged? Maximum Force 0.010580 0.000450 NO RMS Force 0.001767 0.000300 NO Maximum Displacement 0.444257 0.001800 NO RMS Displacement 0.086245 0.001200 NO Predicted change in Energy=-2.401812D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600757 2.406490 0.025696 2 6 0 1.814902 2.050326 0.596738 3 6 0 1.104242 4.663875 0.653912 4 6 0 0.230232 3.749854 0.055328 5 1 0 0.033207 1.686820 -0.585560 6 1 0 -0.633424 4.106014 -0.526763 7 1 0 0.935440 5.746614 0.533944 8 1 0 2.237989 1.048010 0.418408 9 6 0 1.939313 4.253555 1.814285 10 1 0 2.870394 4.879704 1.857787 11 1 0 1.361196 4.482107 2.753039 12 6 0 2.304412 2.774950 1.805764 13 1 0 3.414215 2.649510 1.911727 14 1 0 1.839860 2.277918 2.703629 15 8 0 1.918452 3.525998 -2.797826 16 6 0 2.712497 4.463955 -0.781182 17 6 0 3.097027 3.114182 -0.794956 18 1 0 3.230928 5.277424 -0.266795 19 1 0 3.969171 2.699629 -0.283558 20 6 0 2.590350 2.528425 -2.067506 21 8 0 2.633012 1.421643 -2.580330 22 6 0 1.978148 4.719352 -2.052086 23 8 0 1.455094 5.698707 -2.559255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388197 0.000000 3 C 2.396651 2.709049 0.000000 4 C 1.393841 2.385937 1.399153 0.000000 5 H 1.101668 2.168963 3.397980 2.169255 0.000000 6 H 2.171818 3.388570 2.173634 1.100719 2.510051 7 H 3.395108 3.799993 1.102366 2.171047 4.306884 8 H 2.163381 1.102470 3.796751 3.385686 2.505413 9 C 2.898695 2.520341 1.487337 2.503717 3.997578 10 H 3.824212 3.272567 2.148299 3.390557 4.920781 11 H 3.510677 3.281622 2.122593 3.015447 4.552300 12 C 2.491355 1.492128 2.516984 2.883866 3.472871 13 H 3.395839 2.155463 3.312965 3.846390 4.312126 14 H 2.953512 2.119295 3.230366 3.430888 3.798968 15 O 3.310875 3.702890 3.724539 3.322753 3.439600 16 C 3.056740 2.920607 2.164705 2.715019 3.863851 17 C 2.721335 2.170817 2.910663 3.057053 3.386474 18 H 3.904563 3.628358 2.397277 3.382515 4.818659 19 H 3.395259 2.416070 3.597906 3.898394 4.075390 20 C 2.890475 2.815687 3.764941 3.401245 3.073019 21 O 3.448385 3.340405 4.827994 4.259179 3.287615 22 C 3.400546 3.763857 2.844155 2.904537 3.889698 23 O 4.272066 4.837400 3.393879 3.483441 4.691745 6 7 8 9 10 6 H 0.000000 7 H 2.505594 0.000000 8 H 4.299970 4.877177 0.000000 9 C 3.481558 2.208225 3.509016 0.000000 10 H 4.308296 2.499628 4.141693 1.122883 0.000000 11 H 3.857078 2.589330 4.244088 1.125928 1.799233 12 C 3.980363 3.510328 2.216188 1.523038 2.180145 13 H 4.944797 4.199365 2.485621 2.181236 2.296174 14 H 4.460325 4.190151 2.625531 2.168863 2.923481 15 O 3.464999 4.122879 4.072676 4.669191 4.940996 16 C 3.374616 2.555915 3.651418 2.716345 2.676180 17 C 3.869357 3.656246 2.545440 3.073534 3.194601 18 H 4.046356 2.476002 4.398110 2.654708 2.191350 19 H 4.818811 4.376751 2.493510 3.306956 3.247368 20 C 3.905815 4.456794 2.914714 4.297468 4.584198 21 O 4.700275 5.593373 3.047634 5.273859 5.631289 22 C 3.085952 2.971541 4.432788 3.894522 4.013593 23 O 3.321084 3.136912 5.577489 4.631499 4.710000 11 12 13 14 15 11 H 0.000000 12 C 2.168265 0.000000 13 H 2.877691 1.121885 0.000000 14 H 2.256105 1.126504 1.801051 0.000000 15 O 5.660104 4.680393 5.018508 5.641798 0.000000 16 C 3.783790 3.116338 3.322105 4.205254 2.361593 17 C 4.180024 2.739902 2.764536 3.810499 2.360110 18 H 3.639756 3.378803 3.418404 4.444719 3.346072 19 H 4.381744 2.672520 2.264898 3.692573 3.348116 20 C 5.344656 3.891627 4.065429 4.836292 1.407113 21 O 6.279234 4.601873 4.721918 5.411332 2.232983 22 C 4.850376 4.332454 4.696632 5.347575 1.408469 23 O 5.450633 5.321944 5.755470 6.288703 2.234341 16 17 18 19 20 16 C 0.000000 17 C 1.403546 0.000000 18 H 1.093205 2.230807 0.000000 19 H 2.222545 1.092711 2.681475 0.000000 20 C 2.327193 1.489704 3.348118 2.261179 0.000000 21 O 3.535380 2.503509 4.536187 2.948513 1.220563 22 C 1.489864 2.325691 2.251259 3.342327 2.274905 23 O 2.503441 3.533902 2.930262 4.527013 3.403132 21 22 23 21 O 0.000000 22 C 3.403347 0.000000 23 O 4.436351 1.220631 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 0.849243 -0.694545 1.438643 2 6 0 1.303886 -1.344884 0.299587 3 6 0 1.300309 1.364162 0.297502 4 6 0 0.848213 0.699289 1.442571 5 1 0 0.341328 -1.252916 2.241087 6 1 0 0.344801 1.257126 2.246919 7 1 0 1.142663 2.450195 0.193142 8 1 0 1.133748 -2.426939 0.174487 9 6 0 2.383753 0.774524 -0.533551 10 1 0 2.293706 1.134335 -1.593407 11 1 0 3.366105 1.168081 -0.149087 12 6 0 2.413416 -0.747850 -0.499751 13 1 0 2.405496 -1.158578 -1.543717 14 1 0 3.380955 -1.084908 -0.031488 15 8 0 -2.154696 -0.024665 0.218190 16 6 0 -0.287403 0.715998 -1.023483 17 6 0 -0.271803 -0.687351 -1.041048 18 1 0 0.124724 1.375601 -1.791710 19 1 0 0.163572 -1.305318 -1.830087 20 6 0 -1.449825 -1.147350 -0.253722 21 8 0 -1.905540 -2.237498 0.052344 22 6 0 -1.483323 1.127238 -0.235860 23 8 0 -1.981751 2.198156 0.071783 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578775 0.8586838 0.6525612 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7641432076 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.512298682985E-01 A.U. after 15 cycles Convg = 0.5927D-08 -V/T = 0.9989 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 -0.002036436 -0.002505455 -0.003370602 2 6 0.005191714 -0.002104528 0.003586477 3 6 -0.005820904 -0.003295211 -0.004100028 4 6 0.003325544 0.010159221 0.002837908 5 1 -0.000074809 0.000156252 0.000451361 6 1 -0.000272318 -0.000306910 0.000469580 7 1 -0.000497891 -0.000203428 -0.000004236 8 1 -0.000445938 -0.000315126 0.000869122 9 6 0.000807058 -0.000851693 0.001634059 10 1 0.000058257 -0.000155426 0.000272092 11 1 -0.000325903 0.000064279 -0.000040035 12 6 -0.000404878 -0.001040180 -0.000889991 13 1 0.000006444 0.000292418 -0.000378920 14 1 0.000219862 -0.000075232 -0.000051036 15 8 -0.000306810 0.000889212 -0.000168871 16 6 -0.000460333 0.003489520 -0.001452089 17 6 0.001170944 -0.002082135 -0.000160729 18 1 -0.000168292 0.000228356 -0.000248323 19 1 -0.000595038 -0.001616876 -0.000251779 20 6 0.001023959 -0.002225290 0.001196620 21 8 0.000518587 -0.000406606 -0.000280207 22 6 -0.000901454 0.002016544 -0.000014581 23 8 -0.000011365 -0.000111709 0.000094207 ------------------------------------------------------------------- Cartesian Forces: Max 0.010159221 RMS 0.002069858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006784825 RMS 0.000958890 Search for a saddle point. Step number 35 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 26 29 31 32 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05549 0.00153 0.00362 0.00770 0.00850 Eigenvalues --- 0.01037 0.01337 0.01730 0.02132 0.02236 Eigenvalues --- 0.02537 0.02997 0.03272 0.03621 0.03664 Eigenvalues --- 0.03729 0.03831 0.03895 0.04028 0.04274 Eigenvalues --- 0.04337 0.04625 0.04879 0.05239 0.05730 Eigenvalues --- 0.06321 0.06924 0.07188 0.07372 0.07554 Eigenvalues --- 0.09210 0.10175 0.10528 0.11419 0.12679 Eigenvalues --- 0.14760 0.16205 0.17325 0.18684 0.24677 Eigenvalues --- 0.27106 0.29387 0.30556 0.31493 0.32123 Eigenvalues --- 0.32189 0.32230 0.32326 0.32407 0.32861 Eigenvalues --- 0.33276 0.35248 0.35843 0.37263 0.37521 Eigenvalues --- 0.40801 0.42620 0.44870 0.46461 0.54508 Eigenvalues --- 0.58148 1.11622 1.12851 Eigenvectors required to have negative eigenvalues: R10 R6 D73 D85 D86 1 0.57005 0.52761 0.17714 -0.16660 -0.15647 D67 R2 A39 D69 D32 1 0.14034 0.13345 -0.12716 -0.12490 0.12431 RFO step: Lambda0=3.062087085D-05 Lambda=-5.25811806D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01181253 RMS(Int)= 0.00009752 Iteration 2 RMS(Cart)= 0.00011156 RMS(Int)= 0.00002320 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62331 0.00396 0.00000 0.01057 0.01056 2.63387 R2 2.63398 0.00476 0.00000 0.00716 0.00716 2.64113 R3 2.08185 -0.00031 0.00000 -0.00158 -0.00158 2.08027 R4 2.08337 -0.00003 0.00000 -0.00026 -0.00026 2.08310 R5 2.81971 -0.00143 0.00000 -0.00498 -0.00496 2.81475 R6 4.10225 0.00023 0.00000 -0.02402 -0.02401 4.07824 R7 2.64402 -0.00678 0.00000 -0.01420 -0.01420 2.62982 R8 2.08317 -0.00012 0.00000 0.00040 0.00040 2.08357 R9 2.81066 0.00276 0.00000 0.00814 0.00813 2.81879 R10 4.09070 0.00094 0.00000 -0.01218 -0.01219 4.07851 R11 2.08006 -0.00013 0.00000 0.00024 0.00024 2.08030 R12 2.12194 -0.00003 0.00000 -0.00069 -0.00069 2.12125 R13 2.12770 0.00015 0.00000 0.00005 0.00005 2.12774 R14 2.87812 0.00099 0.00000 0.00015 0.00016 2.87828 R15 2.12006 -0.00006 0.00000 0.00079 0.00079 2.12084 R16 2.12878 -0.00010 0.00000 -0.00040 -0.00040 2.12838 R17 2.65906 0.00230 0.00000 0.00469 0.00470 2.66376 R18 2.66162 0.00107 0.00000 0.00100 0.00101 2.66263 R19 2.65232 0.00445 0.00000 0.01122 0.01121 2.66353 R20 2.06586 -0.00003 0.00000 0.00011 0.00011 2.06597 R21 2.81543 -0.00004 0.00000 -0.00073 -0.00074 2.81469 R22 2.06492 0.00002 0.00000 0.00041 0.00041 2.06534 R23 2.81513 -0.00053 0.00000 -0.00193 -0.00193 2.81321 R24 2.30653 0.00050 0.00000 0.00007 0.00007 2.30660 R25 2.30666 -0.00012 0.00000 -0.00027 -0.00027 2.30639 A1 2.06125 -0.00060 0.00000 0.00109 0.00106 2.06231 A2 2.10740 0.00041 0.00000 0.00082 0.00081 2.10821 A3 2.09954 0.00026 0.00000 -0.00031 -0.00031 2.09922 A4 2.09713 0.00070 0.00000 -0.00052 -0.00051 2.09663 A5 2.08937 -0.00089 0.00000 0.00067 0.00062 2.08999 A6 1.69826 -0.00092 0.00000 -0.00592 -0.00590 1.69235 A7 2.03385 0.00016 0.00000 -0.00291 -0.00290 2.03095 A8 1.68625 0.00025 0.00000 0.01524 0.01524 1.70149 A9 1.65861 0.00076 0.00000 -0.00178 -0.00179 1.65683 A10 2.09373 -0.00065 0.00000 -0.00054 -0.00057 2.09316 A11 2.09934 0.00006 0.00000 -0.00363 -0.00366 2.09568 A12 1.69123 0.00054 0.00000 -0.00084 -0.00081 1.69042 A13 2.02845 0.00050 0.00000 0.00043 0.00043 2.02888 A14 1.70351 0.00010 0.00000 0.00592 0.00592 1.70944 A15 1.64547 -0.00040 0.00000 0.00512 0.00508 1.65055 A16 2.06309 0.00073 0.00000 0.00038 0.00036 2.06345 A17 2.10504 -0.00054 0.00000 -0.00618 -0.00619 2.09884 A18 2.10018 -0.00012 0.00000 0.00716 0.00716 2.10734 A19 1.91978 0.00013 0.00000 0.00075 0.00077 1.92055 A20 1.88199 -0.00054 0.00000 -0.00519 -0.00514 1.87685 A21 1.98019 0.00072 0.00000 0.00161 0.00149 1.98168 A22 1.85486 0.00012 0.00000 0.00275 0.00273 1.85759 A23 1.92070 -0.00051 0.00000 -0.00249 -0.00244 1.91825 A24 1.90161 0.00004 0.00000 0.00266 0.00268 1.90430 A25 1.97943 0.00012 0.00000 0.00201 0.00191 1.98133 A26 1.92491 -0.00018 0.00000 -0.00264 -0.00259 1.92232 A27 1.87157 0.00007 0.00000 0.00270 0.00271 1.87428 A28 1.92320 0.00016 0.00000 -0.00286 -0.00284 1.92036 A29 1.90184 -0.00025 0.00000 0.00104 0.00107 1.90291 A30 1.85806 0.00009 0.00000 -0.00016 -0.00017 1.85789 A31 1.88140 0.00151 0.00000 0.00371 0.00372 1.88511 A32 1.87430 -0.00015 0.00000 0.00041 0.00041 1.87471 A33 1.54246 0.00027 0.00000 0.00330 0.00332 1.54578 A34 1.75534 -0.00032 0.00000 -0.00290 -0.00291 1.75243 A35 2.20222 -0.00027 0.00000 -0.00171 -0.00173 2.20049 A36 1.86662 0.00049 0.00000 0.00063 0.00065 1.86726 A37 2.10316 -0.00017 0.00000 0.00043 0.00043 2.10359 A38 1.87884 -0.00012 0.00000 0.00187 0.00185 1.88069 A39 1.55624 -0.00067 0.00000 -0.00637 -0.00637 1.54986 A40 1.72547 0.00069 0.00000 0.00753 0.00756 1.73303 A41 2.18820 0.00085 0.00000 0.01570 0.01568 2.20388 A42 1.86851 -0.00019 0.00000 -0.00061 -0.00062 1.86789 A43 2.12008 -0.00058 0.00000 -0.01692 -0.01688 2.10321 A44 1.90393 -0.00075 0.00000 -0.00172 -0.00173 1.90220 A45 2.02805 0.00059 0.00000 0.00034 0.00033 2.02838 A46 2.35120 0.00016 0.00000 0.00139 0.00138 2.35258 A47 1.90424 -0.00105 0.00000 -0.00200 -0.00202 1.90222 A48 2.02822 0.00054 0.00000 0.00090 0.00091 2.02913 A49 2.35066 0.00051 0.00000 0.00109 0.00110 2.35176 D1 -2.92591 -0.00029 0.00000 -0.01773 -0.01776 -2.94367 D2 0.60185 -0.00025 0.00000 -0.00900 -0.00902 0.59283 D3 -1.14479 -0.00038 0.00000 -0.00349 -0.00351 -1.14830 D4 0.03099 0.00016 0.00000 -0.00802 -0.00804 0.02296 D5 -2.72444 0.00020 0.00000 0.00072 0.00071 -2.72373 D6 1.81211 0.00007 0.00000 0.00622 0.00621 1.81832 D7 0.00411 0.00016 0.00000 0.00150 0.00150 0.00562 D8 2.96182 0.00060 0.00000 0.01062 0.01059 2.97241 D9 -2.95365 -0.00031 0.00000 -0.00829 -0.00829 -2.96194 D10 0.00405 0.00013 0.00000 0.00083 0.00080 0.00485 D11 -0.60975 0.00076 0.00000 0.02476 0.02475 -0.58500 D12 -2.77625 0.00061 0.00000 0.02909 0.02909 -2.74716 D13 1.49060 0.00056 0.00000 0.02914 0.02913 1.51973 D14 2.90439 0.00067 0.00000 0.03271 0.03270 2.93709 D15 0.73790 0.00052 0.00000 0.03704 0.03703 0.77493 D16 -1.27844 0.00047 0.00000 0.03709 0.03707 -1.24136 D17 1.15951 -0.00004 0.00000 0.01691 0.01691 1.17642 D18 -1.00698 -0.00019 0.00000 0.02123 0.02124 -0.98574 D19 -3.02332 -0.00024 0.00000 0.02129 0.02129 -3.00203 D20 0.98716 -0.00067 0.00000 0.00268 0.00270 0.98986 D21 -3.07803 -0.00004 0.00000 0.01746 0.01746 -3.06057 D22 -0.95314 -0.00070 0.00000 -0.00022 -0.00023 -0.95337 D23 3.11036 -0.00009 0.00000 0.00426 0.00427 3.11463 D24 -0.95484 0.00054 0.00000 0.01904 0.01903 -0.93581 D25 1.17005 -0.00012 0.00000 0.00136 0.00134 1.17140 D26 -1.12221 0.00026 0.00000 0.00341 0.00346 -1.11875 D27 1.09578 0.00088 0.00000 0.01820 0.01822 1.11400 D28 -3.06251 0.00022 0.00000 0.00051 0.00053 -3.06198 D29 2.94630 0.00042 0.00000 0.00404 0.00405 2.95035 D30 -0.01193 0.00003 0.00000 -0.00360 -0.00362 -0.01555 D31 -0.57917 0.00027 0.00000 -0.00703 -0.00699 -0.58616 D32 2.74578 -0.00012 0.00000 -0.01467 -0.01466 2.73112 D33 1.14998 0.00014 0.00000 -0.00229 -0.00231 1.14768 D34 -1.80825 -0.00025 0.00000 -0.00993 -0.00997 -1.81823 D35 2.67952 0.00038 0.00000 0.02152 0.02149 2.70101 D36 -1.58802 0.00029 0.00000 0.02229 0.02228 -1.56574 D37 0.51971 0.00042 0.00000 0.02304 0.02302 0.54273 D38 -0.83215 -0.00001 0.00000 0.01068 0.01067 -0.82148 D39 1.18349 -0.00010 0.00000 0.01145 0.01146 1.19495 D40 -2.99196 0.00003 0.00000 0.01220 0.01220 -2.97976 D41 0.92448 -0.00002 0.00000 0.02006 0.02005 0.94453 D42 2.94013 -0.00011 0.00000 0.02083 0.02084 2.96097 D43 -1.23533 0.00003 0.00000 0.02159 0.02158 -1.21375 D44 -1.01830 -0.00080 0.00000 0.00199 0.00196 -1.01633 D45 3.03811 -0.00058 0.00000 0.00250 0.00249 3.04059 D46 0.93067 -0.00044 0.00000 0.00162 0.00161 0.93228 D47 -3.14027 -0.00027 0.00000 0.00142 0.00140 -3.13886 D48 0.91614 -0.00006 0.00000 0.00193 0.00192 0.91806 D49 -1.19130 0.00008 0.00000 0.00105 0.00105 -1.19025 D50 1.09751 -0.00072 0.00000 -0.00089 -0.00095 1.09656 D51 -1.12927 -0.00050 0.00000 -0.00039 -0.00043 -1.12970 D52 3.04648 -0.00036 0.00000 -0.00126 -0.00130 3.04517 D53 0.05555 0.00019 0.00000 -0.02709 -0.02712 0.02843 D54 2.22298 0.00016 0.00000 -0.03129 -0.03132 2.19166 D55 -2.02756 0.00021 0.00000 -0.03250 -0.03251 -2.06007 D56 -2.10376 -0.00011 0.00000 -0.02734 -0.02734 -2.13110 D57 0.06367 -0.00014 0.00000 -0.03154 -0.03154 0.03212 D58 2.09632 -0.00010 0.00000 -0.03275 -0.03274 2.06358 D59 2.15218 0.00001 0.00000 -0.03077 -0.03079 2.12138 D60 -1.96358 -0.00003 0.00000 -0.03497 -0.03499 -1.99858 D61 0.06907 0.00002 0.00000 -0.03618 -0.03619 0.03288 D62 0.00363 -0.00002 0.00000 0.00638 0.00638 0.01002 D63 -3.13950 0.00001 0.00000 0.01469 0.01469 -3.12481 D64 -0.00950 0.00013 0.00000 -0.00318 -0.00318 -0.01267 D65 3.12228 0.00004 0.00000 -0.00420 -0.00419 3.11809 D66 0.02158 -0.00069 0.00000 -0.00668 -0.00671 0.01488 D67 -1.75788 -0.00012 0.00000 -0.00726 -0.00728 -1.76517 D68 1.86239 -0.00004 0.00000 0.00230 0.00230 1.86469 D69 1.78583 -0.00058 0.00000 -0.00277 -0.00279 1.78304 D70 0.00636 -0.00001 0.00000 -0.00334 -0.00337 0.00299 D71 -2.65655 0.00007 0.00000 0.00621 0.00622 -2.65034 D72 -1.85019 -0.00048 0.00000 -0.00385 -0.00387 -1.85406 D73 2.65352 0.00009 0.00000 -0.00442 -0.00445 2.64907 D74 -0.00939 0.00017 0.00000 0.00513 0.00514 -0.00425 D75 -1.94290 -0.00007 0.00000 -0.00091 -0.00091 -1.94380 D76 1.21108 0.00005 0.00000 0.00038 0.00039 1.21146 D77 0.01200 -0.00021 0.00000 -0.00143 -0.00143 0.01057 D78 -3.11722 -0.00009 0.00000 -0.00014 -0.00013 -3.11735 D79 2.69291 -0.00016 0.00000 -0.00317 -0.00318 2.68973 D80 -0.43630 -0.00005 0.00000 -0.00188 -0.00188 -0.43819 D81 1.95245 -0.00002 0.00000 -0.00250 -0.00248 1.94997 D82 -1.18721 -0.00007 0.00000 -0.01300 -0.01298 -1.20019 D83 0.00391 -0.00010 0.00000 -0.00731 -0.00729 -0.00338 D84 -3.13574 -0.00015 0.00000 -0.01780 -0.01779 3.12966 D85 -2.68169 -0.00050 0.00000 -0.00882 -0.00886 -2.69055 D86 0.46184 -0.00055 0.00000 -0.01932 -0.01935 0.44248 Item Value Threshold Converged? Maximum Force 0.006785 0.000450 NO RMS Force 0.000959 0.000300 NO Maximum Displacement 0.060168 0.001800 NO RMS Displacement 0.011807 0.001200 NO Predicted change in Energy=-2.541938D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.603612 2.413134 0.021818 2 6 0 1.819992 2.051335 0.598147 3 6 0 1.104627 4.668522 0.647979 4 6 0 0.234708 3.760876 0.051250 5 1 0 0.031021 1.694077 -0.583924 6 1 0 -0.633701 4.111006 -0.527659 7 1 0 0.935079 5.751644 0.530607 8 1 0 2.231950 1.042254 0.433289 9 6 0 1.930901 4.253196 1.818351 10 1 0 2.855009 4.887322 1.881201 11 1 0 1.333642 4.467580 2.748454 12 6 0 2.313689 2.779072 1.800344 13 1 0 3.427245 2.670010 1.887858 14 1 0 1.871699 2.273830 2.704724 15 8 0 1.915357 3.525425 -2.793505 16 6 0 2.710936 4.461761 -0.778582 17 6 0 3.091562 3.104711 -0.791440 18 1 0 3.234622 5.272470 -0.265038 19 1 0 3.960328 2.672025 -0.288926 20 6 0 2.588525 2.523059 -2.066124 21 8 0 2.641034 1.421059 -2.588337 22 6 0 1.977464 4.720025 -2.048952 23 8 0 1.458111 5.700668 -2.557092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393784 0.000000 3 C 2.393714 2.713651 0.000000 4 C 1.397628 2.394734 1.391641 0.000000 5 H 1.100830 2.173785 3.393750 2.171772 0.000000 6 H 2.171552 3.395629 2.171343 1.100846 2.507303 7 H 3.393286 3.805250 1.102577 2.164131 4.303877 8 H 2.167972 1.102330 3.803521 3.394972 2.510714 9 C 2.893969 2.519800 1.491642 2.498418 3.991185 10 H 3.827232 3.280292 2.152336 3.388743 4.924283 11 H 3.491166 3.270871 2.122457 2.996998 4.527017 12 C 2.494279 1.489502 2.521864 2.888846 3.474553 13 H 3.394259 2.151598 3.305436 3.841277 4.312364 14 H 2.970764 2.118926 3.248562 3.454268 3.813059 15 O 3.299077 3.699370 3.715880 3.312499 3.433192 16 C 3.046035 2.915359 2.158253 2.703991 3.857449 17 C 2.707316 2.158111 2.909526 3.049966 3.376368 18 H 3.896191 3.622428 2.394835 3.374084 4.813486 19 H 3.380995 2.398582 3.608161 3.896353 4.059909 20 C 2.882961 2.812740 3.764481 3.399400 3.070009 21 O 3.456618 3.350378 4.835318 4.269961 3.302177 22 C 3.390768 3.762159 2.835125 2.892752 3.884754 23 O 4.264836 4.837782 3.385670 3.473178 4.688577 6 7 8 9 10 6 H 0.000000 7 H 2.504534 0.000000 8 H 4.307275 4.885663 0.000000 9 C 3.478673 2.212531 3.509868 0.000000 10 H 4.310032 2.501458 4.155623 1.122516 0.000000 11 H 3.838034 2.593554 4.230816 1.125953 1.800797 12 C 3.985067 3.514112 2.211799 1.523120 2.178138 13 H 4.939886 4.189212 2.488793 2.179531 2.289972 14 H 4.483364 4.207046 2.608827 2.169575 2.911259 15 O 3.460443 4.119068 4.083940 4.668951 4.958889 16 C 3.372327 2.555669 3.659383 2.719561 2.697463 17 C 3.867789 3.661214 2.548062 3.078500 3.221284 18 H 4.047456 2.480032 4.403151 2.660661 2.213321 19 H 4.820038 4.394068 2.482949 3.325552 3.292222 20 C 3.907838 4.461016 2.926943 4.302905 4.608918 21 O 4.712335 5.602862 3.072632 5.286226 5.660171 22 C 3.082762 2.967310 4.444354 3.895655 4.030406 23 O 3.319835 3.132100 5.589457 4.632840 4.723484 11 12 13 14 15 11 H 0.000000 12 C 2.170360 0.000000 13 H 2.890511 1.122301 0.000000 14 H 2.259193 1.126290 1.801098 0.000000 15 O 5.651492 4.671098 4.993265 5.639053 0.000000 16 C 3.786417 3.104852 3.291408 4.198188 2.359997 17 C 4.180735 2.725522 2.735011 3.794943 2.359813 18 H 3.652767 3.366148 3.383026 4.434963 3.344514 19 H 4.398770 2.662316 2.241109 3.671904 3.344116 20 C 5.341915 3.884669 4.044628 4.830833 1.409601 21 O 6.282666 4.605635 4.713207 5.416234 2.235409 22 C 4.846993 4.324052 4.669357 5.347195 1.409002 23 O 5.448378 5.315542 5.728871 6.292932 2.235319 16 17 18 19 20 16 C 0.000000 17 C 1.409477 0.000000 18 H 1.093263 2.235341 0.000000 19 H 2.236940 1.092929 2.699914 0.000000 20 C 2.330518 1.488685 3.349719 2.249993 0.000000 21 O 3.539204 2.503297 4.536897 2.931338 1.220601 22 C 1.489470 2.330620 2.251220 3.350186 2.280428 23 O 2.503510 3.539023 2.931358 4.536337 3.408238 21 22 23 21 O 0.000000 22 C 3.407996 0.000000 23 O 4.440196 1.220490 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 0.840867 -0.686867 1.439251 2 6 0 1.299122 -1.349836 0.302102 3 6 0 1.300009 1.363799 0.293029 4 6 0 0.845124 0.710747 1.434636 5 1 0 0.335834 -1.237677 2.247568 6 1 0 0.347269 1.269593 2.241911 7 1 0 1.149681 2.450651 0.184260 8 1 0 1.139448 -2.434994 0.192253 9 6 0 2.392864 0.763811 -0.525920 10 1 0 2.324919 1.129421 -1.585049 11 1 0 3.370661 1.146144 -0.119098 12 6 0 2.404531 -0.759088 -0.502699 13 1 0 2.376355 -1.159715 -1.550679 14 1 0 3.374624 -1.112059 -0.052300 15 8 0 -2.149934 -0.014710 0.219733 16 6 0 -0.280157 0.710849 -1.024085 17 6 0 -0.268776 -0.698569 -1.030186 18 1 0 0.134200 1.361395 -1.798889 19 1 0 0.157153 -1.338409 -1.807156 20 6 0 -1.452180 -1.147338 -0.246385 21 8 0 -1.923392 -2.232444 0.054235 22 6 0 -1.474781 1.132971 -0.241009 23 8 0 -1.970409 2.207502 0.057877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573159 0.8605513 0.6523571 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8178475198 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514697335385E-01 A.U. after 14 cycles Convg = 0.4586D-08 -V/T = 0.9989 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 -0.000137790 0.000484657 -0.000301963 2 6 0.000156046 0.000139212 -0.001011251 3 6 0.001937507 0.001303539 0.001004415 4 6 -0.000879158 -0.002115035 -0.001033641 5 1 0.000041564 -0.000018851 0.000295822 6 1 -0.000068836 -0.000034266 0.000220899 7 1 -0.000037059 -0.000040276 0.000249589 8 1 -0.000482287 -0.000279203 0.000275040 9 6 -0.000457686 0.000174021 -0.000201511 10 1 -0.000080942 0.000057922 0.000091570 11 1 -0.000036863 -0.000076962 -0.000037332 12 6 -0.000090789 0.000239847 0.000848593 13 1 0.000016434 0.000158780 -0.000042614 14 1 0.000100851 -0.000006422 0.000073419 15 8 0.000082618 -0.000158761 0.000010353 16 6 0.000166806 -0.000280618 0.000235380 17 6 -0.000712687 -0.000028078 0.000167738 18 1 0.000123675 -0.000054984 -0.000395850 19 1 0.000130788 0.000323927 -0.000034268 20 6 -0.000055473 0.000651283 -0.000575559 21 8 -0.000011929 0.000083663 -0.000023518 22 6 0.000487802 -0.000478515 0.000181717 23 8 -0.000192591 -0.000044883 0.000002973 ------------------------------------------------------------------- Cartesian Forces: Max 0.002115035 RMS 0.000514352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001905213 RMS 0.000227771 Search for a saddle point. Step number 36 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 18 26 29 31 32 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05537 -0.00044 0.00306 0.00737 0.00907 Eigenvalues --- 0.01022 0.01301 0.01706 0.02075 0.02257 Eigenvalues --- 0.02536 0.03001 0.03267 0.03649 0.03663 Eigenvalues --- 0.03739 0.03837 0.03894 0.04039 0.04270 Eigenvalues --- 0.04343 0.04620 0.04882 0.05207 0.05735 Eigenvalues --- 0.06315 0.06925 0.07187 0.07373 0.07562 Eigenvalues --- 0.09215 0.10137 0.10526 0.11418 0.12679 Eigenvalues --- 0.14699 0.16196 0.17319 0.18698 0.24759 Eigenvalues --- 0.27110 0.29432 0.30557 0.31512 0.32142 Eigenvalues --- 0.32197 0.32260 0.32327 0.32411 0.32862 Eigenvalues --- 0.33338 0.35290 0.35864 0.37271 0.37656 Eigenvalues --- 0.40803 0.42633 0.45333 0.46770 0.54571 Eigenvalues --- 0.58190 1.11623 1.12854 Eigenvectors required to have negative eigenvalues: R10 R6 D73 D85 D86 1 0.56876 0.52250 0.17798 -0.16565 -0.15469 D67 R2 D32 D37 A39 1 0.14189 0.13579 0.12801 -0.12503 -0.12440 RFO step: Lambda0=2.059273755D-06 Lambda=-6.81018863D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06892645 RMS(Int)= 0.00367017 Iteration 2 RMS(Cart)= 0.00412989 RMS(Int)= 0.00083003 Iteration 3 RMS(Cart)= 0.00001627 RMS(Int)= 0.00082986 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63387 -0.00018 0.00000 -0.00795 -0.00805 2.62582 R2 2.64113 -0.00087 0.00000 -0.00571 -0.00580 2.63534 R3 2.08027 -0.00017 0.00000 -0.00026 -0.00026 2.08001 R4 2.08310 0.00003 0.00000 -0.00008 -0.00008 2.08302 R5 2.81475 0.00089 0.00000 0.01143 0.01127 2.82602 R6 4.07824 0.00026 0.00000 0.04689 0.04667 4.12491 R7 2.62982 0.00191 0.00000 0.02314 0.02316 2.65298 R8 2.08357 -0.00006 0.00000 -0.00203 -0.00203 2.08154 R9 2.81879 -0.00054 0.00000 -0.01705 -0.01668 2.80211 R10 4.07851 0.00014 0.00000 0.02950 0.02961 4.10812 R11 2.08030 -0.00007 0.00000 -0.00099 -0.00099 2.07931 R12 2.12125 -0.00003 0.00000 -0.00056 -0.00056 2.12069 R13 2.12774 -0.00003 0.00000 0.00188 0.00188 2.12963 R14 2.87828 -0.00009 0.00000 -0.00146 -0.00119 2.87709 R15 2.12084 0.00000 0.00000 0.00308 0.00308 2.12392 R16 2.12838 0.00002 0.00000 -0.00242 -0.00242 2.12596 R17 2.66376 -0.00049 0.00000 -0.00757 -0.00694 2.65682 R18 2.66263 -0.00020 0.00000 -0.00123 -0.00048 2.66215 R19 2.66353 -0.00050 0.00000 -0.01474 -0.01576 2.64777 R20 2.06597 -0.00017 0.00000 -0.00405 -0.00405 2.06191 R21 2.81469 -0.00019 0.00000 -0.00060 -0.00074 2.81395 R22 2.06534 -0.00004 0.00000 -0.00184 -0.00184 2.06350 R23 2.81321 0.00026 0.00000 0.00440 0.00405 2.81726 R24 2.30660 -0.00007 0.00000 -0.00020 -0.00020 2.30640 R25 2.30639 0.00004 0.00000 0.00094 0.00094 2.30733 A1 2.06231 0.00005 0.00000 0.00722 0.00626 2.06857 A2 2.10821 -0.00012 0.00000 -0.00860 -0.00821 2.10000 A3 2.09922 0.00009 0.00000 0.00429 0.00472 2.10394 A4 2.09663 -0.00023 0.00000 -0.01815 -0.01832 2.07830 A5 2.08999 0.00006 0.00000 0.02442 0.02291 2.11290 A6 1.69235 0.00002 0.00000 -0.00102 0.00001 1.69237 A7 2.03095 0.00007 0.00000 -0.00746 -0.00564 2.02531 A8 1.70149 0.00022 0.00000 0.04006 0.04026 1.74175 A9 1.65683 0.00003 0.00000 -0.03574 -0.03662 1.62021 A10 2.09316 0.00014 0.00000 0.00278 0.00274 2.09591 A11 2.09568 -0.00008 0.00000 -0.01123 -0.01249 2.08319 A12 1.69042 -0.00025 0.00000 -0.00793 -0.00706 1.68336 A13 2.02888 -0.00013 0.00000 -0.00160 -0.00070 2.02818 A14 1.70944 0.00008 0.00000 0.00881 0.00880 1.71824 A15 1.65055 0.00035 0.00000 0.02584 0.02497 1.67552 A16 2.06345 -0.00007 0.00000 -0.00756 -0.00850 2.05495 A17 2.09884 0.00004 0.00000 0.00919 0.00949 2.10833 A18 2.10734 0.00005 0.00000 0.00324 0.00348 2.11082 A19 1.92055 -0.00005 0.00000 0.00047 0.00205 1.92260 A20 1.87685 0.00005 0.00000 -0.00773 -0.00654 1.87031 A21 1.98168 -0.00002 0.00000 0.00135 -0.00324 1.97844 A22 1.85759 -0.00001 0.00000 0.00355 0.00286 1.86045 A23 1.91825 0.00006 0.00000 0.00500 0.00642 1.92468 A24 1.90430 -0.00003 0.00000 -0.00282 -0.00157 1.90273 A25 1.98133 -0.00005 0.00000 0.00286 -0.00240 1.97893 A26 1.92232 0.00012 0.00000 -0.00981 -0.00840 1.91392 A27 1.87428 0.00000 0.00000 0.01307 0.01463 1.88892 A28 1.92036 -0.00012 0.00000 -0.01175 -0.01022 1.91014 A29 1.90291 0.00006 0.00000 0.01201 0.01339 1.91630 A30 1.85789 -0.00001 0.00000 -0.00600 -0.00668 1.85121 A31 1.88511 -0.00024 0.00000 -0.00668 -0.00652 1.87859 A32 1.87471 -0.00002 0.00000 0.02629 0.02569 1.90039 A33 1.54578 -0.00002 0.00000 0.00094 0.00062 1.54640 A34 1.75243 0.00014 0.00000 -0.04074 -0.03982 1.71260 A35 2.20049 0.00011 0.00000 0.00588 0.00549 2.20598 A36 1.86726 -0.00013 0.00000 0.00020 0.00028 1.86754 A37 2.10359 -0.00002 0.00000 -0.00102 -0.00082 2.10277 A38 1.88069 0.00009 0.00000 -0.02786 -0.02853 1.85216 A39 1.54986 0.00008 0.00000 -0.01007 -0.01020 1.53966 A40 1.73303 0.00011 0.00000 0.05196 0.05245 1.78548 A41 2.20388 -0.00022 0.00000 -0.00528 -0.00608 2.19780 A42 1.86789 -0.00005 0.00000 -0.00157 -0.00119 1.86670 A43 2.10321 0.00014 0.00000 0.00267 0.00301 2.10621 A44 1.90220 0.00013 0.00000 0.00422 0.00319 1.90539 A45 2.02838 -0.00012 0.00000 -0.00003 0.00035 2.02872 A46 2.35258 0.00000 0.00000 -0.00436 -0.00398 2.34860 A47 1.90222 0.00029 0.00000 0.00375 0.00306 1.90528 A48 2.02913 -0.00023 0.00000 -0.00352 -0.00326 2.02587 A49 2.35176 -0.00006 0.00000 0.00000 0.00025 2.35201 D1 -2.94367 -0.00021 0.00000 -0.04367 -0.04376 -2.98743 D2 0.59283 0.00006 0.00000 -0.03863 -0.03941 0.55343 D3 -1.14830 0.00000 0.00000 -0.00152 -0.00112 -1.14942 D4 0.02296 -0.00008 0.00000 -0.02441 -0.02443 -0.00147 D5 -2.72373 0.00019 0.00000 -0.01937 -0.02007 -2.74380 D6 1.81832 0.00013 0.00000 0.01773 0.01821 1.83653 D7 0.00562 -0.00003 0.00000 -0.02763 -0.02762 -0.02200 D8 2.97241 0.00008 0.00000 0.00384 0.00411 2.97651 D9 -2.96194 -0.00013 0.00000 -0.04543 -0.04565 -3.00760 D10 0.00485 -0.00003 0.00000 -0.01397 -0.01393 -0.00908 D11 -0.58500 -0.00017 0.00000 0.14613 0.14628 -0.43871 D12 -2.74716 -0.00007 0.00000 0.16704 0.16770 -2.57946 D13 1.51973 -0.00013 0.00000 0.17201 0.17196 1.69170 D14 2.93709 0.00015 0.00000 0.15370 0.15357 3.09065 D15 0.77493 0.00025 0.00000 0.17461 0.17498 0.94991 D16 -1.24136 0.00020 0.00000 0.17958 0.17924 -1.06212 D17 1.17642 -0.00012 0.00000 0.12838 0.12804 1.30446 D18 -0.98574 -0.00002 0.00000 0.14929 0.14945 -0.83629 D19 -3.00203 -0.00007 0.00000 0.15426 0.15372 -2.84831 D20 0.98986 0.00025 0.00000 0.03992 0.03995 1.02981 D21 -3.06057 0.00006 0.00000 0.02412 0.02404 -3.03654 D22 -0.95337 0.00023 0.00000 0.02883 0.02940 -0.92398 D23 3.11463 0.00006 0.00000 0.02994 0.03043 -3.13813 D24 -0.93581 -0.00012 0.00000 0.01414 0.01452 -0.92129 D25 1.17140 0.00005 0.00000 0.01885 0.01988 1.19127 D26 -1.11875 0.00018 0.00000 0.02206 0.02334 -1.09541 D27 1.11400 -0.00001 0.00000 0.00625 0.00743 1.12143 D28 -3.06198 0.00016 0.00000 0.01097 0.01279 -3.04919 D29 2.95035 0.00006 0.00000 0.01345 0.01378 2.96414 D30 -0.01555 -0.00005 0.00000 -0.01879 -0.01862 -0.03417 D31 -0.58616 -0.00016 0.00000 -0.01592 -0.01526 -0.60142 D32 2.73112 -0.00026 0.00000 -0.04816 -0.04766 2.68346 D33 1.14768 0.00008 0.00000 0.00722 0.00704 1.15472 D34 -1.81823 -0.00003 0.00000 -0.02502 -0.02536 -1.84358 D35 2.70101 0.00005 0.00000 0.13286 0.13246 2.83347 D36 -1.56574 0.00004 0.00000 0.13302 0.13330 -1.43244 D37 0.54273 0.00003 0.00000 0.12495 0.12482 0.66756 D38 -0.82148 -0.00009 0.00000 0.10560 0.10541 -0.71607 D39 1.19495 -0.00010 0.00000 0.10576 0.10625 1.30120 D40 -2.97976 -0.00012 0.00000 0.09769 0.09777 -2.88199 D41 0.94453 0.00015 0.00000 0.12866 0.12829 1.07283 D42 2.96097 0.00014 0.00000 0.12882 0.12913 3.09010 D43 -1.21375 0.00013 0.00000 0.12075 0.12066 -1.09309 D44 -1.01633 0.00014 0.00000 0.03411 0.03407 -0.98226 D45 3.04059 0.00003 0.00000 0.02195 0.02217 3.06276 D46 0.93228 0.00005 0.00000 0.02608 0.02561 0.95789 D47 -3.13886 0.00003 0.00000 0.03112 0.03095 -3.10792 D48 0.91806 -0.00007 0.00000 0.01897 0.01904 0.93711 D49 -1.19025 -0.00006 0.00000 0.02309 0.02248 -1.16777 D50 1.09656 0.00008 0.00000 0.02620 0.02483 1.12138 D51 -1.12970 -0.00002 0.00000 0.01404 0.01292 -1.11678 D52 3.04517 -0.00001 0.00000 0.01817 0.01636 3.06153 D53 0.02843 -0.00009 0.00000 -0.17914 -0.17879 -0.15036 D54 2.19166 -0.00006 0.00000 -0.19899 -0.19918 1.99247 D55 -2.06007 -0.00010 0.00000 -0.20592 -0.20538 -2.26545 D56 -2.13110 -0.00006 0.00000 -0.18457 -0.18405 -2.31515 D57 0.03212 -0.00002 0.00000 -0.20441 -0.20444 -0.17232 D58 2.06358 -0.00007 0.00000 -0.21135 -0.21064 1.85295 D59 2.12138 -0.00005 0.00000 -0.19006 -0.19025 1.93114 D60 -1.99858 -0.00002 0.00000 -0.20990 -0.21064 -2.20922 D61 0.03288 -0.00007 0.00000 -0.21684 -0.21684 -0.18396 D62 0.01002 0.00010 0.00000 0.03221 0.03214 0.04215 D63 -3.12481 0.00008 0.00000 0.05351 0.05349 -3.07131 D64 -0.01267 0.00000 0.00000 -0.00744 -0.00747 -0.02014 D65 3.11809 -0.00001 0.00000 0.01019 0.01010 3.12819 D66 0.01488 0.00011 0.00000 -0.04177 -0.04144 -0.02656 D67 -1.76517 0.00003 0.00000 -0.00301 -0.00241 -1.76758 D68 1.86469 0.00025 0.00000 0.00471 0.00522 1.86991 D69 1.78304 0.00011 0.00000 -0.01661 -0.01688 1.76616 D70 0.00299 0.00004 0.00000 0.02215 0.02215 0.02514 D71 -2.65034 0.00026 0.00000 0.02987 0.02978 -2.62056 D72 -1.85406 0.00001 0.00000 -0.00686 -0.00714 -1.86121 D73 2.64907 -0.00006 0.00000 0.03190 0.03189 2.68096 D74 -0.00425 0.00016 0.00000 0.03963 0.03952 0.03526 D75 -1.94380 -0.00009 0.00000 -0.03364 -0.03350 -1.97731 D76 1.21146 -0.00008 0.00000 -0.05588 -0.05571 1.15576 D77 0.01057 -0.00010 0.00000 -0.02125 -0.02129 -0.01072 D78 -3.11735 -0.00009 0.00000 -0.04350 -0.04349 3.12234 D79 2.68973 -0.00015 0.00000 -0.00982 -0.01011 2.67962 D80 -0.43819 -0.00013 0.00000 -0.03206 -0.03232 -0.47050 D81 1.94997 -0.00004 0.00000 -0.05592 -0.05623 1.89374 D82 -1.20019 -0.00001 0.00000 -0.08280 -0.08308 -1.28327 D83 -0.00338 -0.00016 0.00000 -0.04570 -0.04578 -0.04916 D84 3.12966 -0.00014 0.00000 -0.07259 -0.07264 3.05702 D85 -2.69055 0.00016 0.00000 -0.03594 -0.03567 -2.72622 D86 0.44248 0.00018 0.00000 -0.06282 -0.06252 0.37996 Item Value Threshold Converged? Maximum Force 0.001905 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.369375 0.001800 NO RMS Displacement 0.069502 0.001200 NO Predicted change in Energy=-5.494845D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.581730 2.423690 0.042322 2 6 0 1.788132 2.055424 0.625203 3 6 0 1.114792 4.682169 0.636812 4 6 0 0.232531 3.773774 0.030714 5 1 0 -0.008369 1.688330 -0.525613 6 1 0 -0.631513 4.127227 -0.551701 7 1 0 0.966822 5.765936 0.506933 8 1 0 2.143409 1.018160 0.511614 9 6 0 1.875544 4.264592 1.839153 10 1 0 2.744955 4.954387 2.005541 11 1 0 1.191149 4.389679 2.725705 12 6 0 2.352100 2.819811 1.780224 13 1 0 3.474947 2.797731 1.736153 14 1 0 2.067164 2.285655 2.728452 15 8 0 1.915186 3.538031 -2.801123 16 6 0 2.748899 4.411938 -0.771237 17 6 0 3.092385 3.054171 -0.812184 18 1 0 3.292619 5.201858 -0.250726 19 1 0 3.944219 2.593317 -0.307843 20 6 0 2.598821 2.519937 -2.113551 21 8 0 2.688940 1.447090 -2.688433 22 6 0 1.999404 4.709415 -2.023083 23 8 0 1.463549 5.702738 -2.488889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389523 0.000000 3 C 2.395475 2.711699 0.000000 4 C 1.394561 2.392914 1.403894 0.000000 5 H 1.100691 2.164845 3.402322 2.171776 0.000000 6 H 2.174135 3.395903 2.184057 1.100323 2.517381 7 H 3.396288 3.802162 1.101506 2.175931 4.317872 8 H 2.152810 1.102289 3.807715 3.387643 2.480951 9 C 2.879492 2.522249 1.482815 2.492156 3.972200 10 H 3.864996 3.350347 2.145915 3.406766 4.965346 11 H 3.381871 3.196442 2.110652 2.925963 4.393996 12 C 2.512255 1.495467 2.511315 2.909193 3.488402 13 H 3.373377 2.151877 3.214031 3.791364 4.298820 14 H 3.072598 2.134132 3.320429 3.585828 3.905582 15 O 3.332422 3.735502 3.710671 3.302454 3.507051 16 C 3.051496 2.902805 2.173921 2.717073 3.883414 17 C 2.725999 2.182808 2.942931 3.067094 3.400341 18 H 3.892687 3.595939 2.408471 3.388624 4.828765 19 H 3.384926 2.410107 3.641612 3.909568 4.060712 20 C 2.953930 2.893745 3.800275 3.430642 3.163947 21 O 3.584843 3.487364 4.899075 4.340641 3.465756 22 C 3.391199 3.755225 2.803270 2.866242 3.924350 23 O 4.235185 4.806852 3.306539 3.403632 4.704941 6 7 8 9 10 6 H 0.000000 7 H 2.522052 0.000000 8 H 4.300829 4.891396 0.000000 9 C 3.467043 2.203320 3.517589 0.000000 10 H 4.315578 2.462964 4.252947 1.122220 0.000000 11 H 3.759304 2.620563 4.144411 1.126950 1.803287 12 C 4.006141 3.495700 2.213339 1.522488 2.182090 13 H 4.885167 4.075772 2.537590 2.172644 2.292733 14 H 4.629649 4.272968 2.554746 2.178017 2.846775 15 O 3.448583 4.099536 4.168461 4.696980 5.079232 16 C 3.399477 2.577369 3.678322 2.756555 2.829269 17 C 3.884162 3.689412 2.607362 3.158387 3.416300 18 H 4.079734 2.510292 4.405131 2.693356 2.334934 19 H 4.832150 4.426541 2.528942 3.417919 3.516338 20 C 3.931643 4.479606 3.058468 4.380733 4.786942 21 O 4.772228 5.641674 3.274428 5.394346 5.859834 22 C 3.070119 2.929751 4.480043 3.889740 4.104347 23 O 3.259481 3.037381 5.604507 4.579296 4.733067 11 12 13 14 15 11 H 0.000000 12 C 2.169384 0.000000 13 H 2.954530 1.123929 0.000000 14 H 2.279106 1.125009 1.796867 0.000000 15 O 5.638738 4.657841 4.854665 5.671661 0.000000 16 C 3.828274 3.033525 3.069172 4.151345 2.362039 17 C 4.232604 2.706202 2.589621 3.765342 2.361312 18 H 3.732955 3.268560 3.124222 4.345283 3.342180 19 H 4.473112 2.635559 2.107112 3.582887 3.350508 20 C 5.375488 3.913091 3.957902 4.876734 1.405926 21 O 6.341537 4.686867 4.692440 5.516560 2.232360 22 C 4.827679 4.261472 4.468066 5.334443 1.408751 23 O 5.384265 5.227440 5.507792 6.265896 2.233254 16 17 18 19 20 16 C 0.000000 17 C 1.401139 0.000000 18 H 1.091117 2.228876 0.000000 19 H 2.225063 1.091956 2.689300 0.000000 20 C 2.324650 1.490827 3.338289 2.253012 0.000000 21 O 3.531226 2.503155 4.517204 2.925196 1.220497 22 C 1.489078 2.323943 2.248589 3.346972 2.271849 23 O 2.503721 3.532613 2.933556 4.536429 3.399992 21 22 23 21 O 0.000000 22 C 3.400135 0.000000 23 O 4.433052 1.220986 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 0.849063 -0.691414 1.460687 2 6 0 1.274672 -1.392375 0.338953 3 6 0 1.354911 1.316894 0.256894 4 6 0 0.873276 0.702446 1.423685 5 1 0 0.366589 -1.220542 2.296608 6 1 0 0.404265 1.295484 2.223089 7 1 0 1.237792 2.403074 0.116142 8 1 0 1.123409 -2.483534 0.299812 9 6 0 2.452397 0.672565 -0.504092 10 1 0 2.501099 1.093064 -1.543412 11 1 0 3.418630 0.954472 0.002800 12 6 0 2.342519 -0.845146 -0.553607 13 1 0 2.154772 -1.172313 -1.612347 14 1 0 3.323072 -1.308115 -0.253904 15 8 0 -2.149536 0.097211 0.239413 16 6 0 -0.249467 0.650665 -1.050027 17 6 0 -0.325013 -0.747501 -0.998880 18 1 0 0.191565 1.246307 -1.850800 19 1 0 0.068865 -1.438199 -1.747322 20 6 0 -1.548586 -1.088495 -0.218393 21 8 0 -2.123021 -2.127994 0.062813 22 6 0 -1.396682 1.177878 -0.260535 23 8 0 -1.796518 2.292932 0.035426 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2588528 0.8516353 0.6493386 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.2568094621 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504379721654E-01 A.U. after 16 cycles Convg = 0.3001D-08 -V/T = 0.9989 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 0.000634016 -0.003094229 0.000654195 2 6 0.000709795 -0.001095563 0.004662701 3 6 -0.012638892 -0.006180518 -0.008013420 4 6 0.006734160 0.011946299 0.006097083 5 1 -0.000273053 0.000314622 -0.000581171 6 1 0.001076383 0.000234280 -0.000556170 7 1 -0.000232408 0.000165302 -0.001255107 8 1 0.002079619 0.000595382 -0.000510214 9 6 0.002394769 -0.002279319 0.002967618 10 1 0.000517602 -0.000677467 0.000054956 11 1 0.000347043 0.000221168 0.000326786 12 6 0.000435670 -0.001276636 -0.002940204 13 1 -0.000224676 -0.000635928 0.001013417 14 1 -0.001304012 0.000541258 -0.000446699 15 8 0.000415804 0.001522603 -0.000408791 16 6 -0.001181730 0.004673035 -0.001614575 17 6 0.001983048 -0.002728577 -0.001984745 18 1 -0.000256827 0.000751704 0.001795722 19 1 0.000321262 -0.001525659 -0.000462845 20 6 0.001052039 -0.003532478 0.001690515 21 8 -0.000785163 -0.000753170 0.000507918 22 6 -0.002707728 0.002783934 -0.000950030 23 8 0.000903280 0.000029958 -0.000046938 ------------------------------------------------------------------- Cartesian Forces: Max 0.012638892 RMS 0.003068681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012500902 RMS 0.001421579 Search for a saddle point. Step number 37 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 17 27 28 29 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05598 0.00138 0.00261 0.00695 0.00844 Eigenvalues --- 0.01074 0.01302 0.01721 0.02081 0.02340 Eigenvalues --- 0.02540 0.03026 0.03286 0.03651 0.03672 Eigenvalues --- 0.03742 0.03840 0.03896 0.04047 0.04256 Eigenvalues --- 0.04359 0.04608 0.04884 0.05207 0.05761 Eigenvalues --- 0.06333 0.06922 0.07188 0.07374 0.07578 Eigenvalues --- 0.09220 0.10173 0.10589 0.11423 0.12666 Eigenvalues --- 0.14647 0.16200 0.17297 0.18685 0.24788 Eigenvalues --- 0.27103 0.29431 0.30565 0.31543 0.32137 Eigenvalues --- 0.32199 0.32265 0.32326 0.32419 0.32866 Eigenvalues --- 0.33358 0.35324 0.35894 0.37316 0.37725 Eigenvalues --- 0.40773 0.42642 0.45656 0.46948 0.54731 Eigenvalues --- 0.58182 1.11624 1.12855 Eigenvectors required to have negative eigenvalues: R10 R6 D73 D85 D86 1 -0.58021 -0.51552 -0.17508 0.16290 0.15428 D67 R2 D32 D69 D37 1 -0.14142 -0.13652 -0.12516 0.12364 0.12063 RFO step: Lambda0=7.080254097D-05 Lambda=-1.70880384D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03210750 RMS(Int)= 0.00062218 Iteration 2 RMS(Cart)= 0.00074057 RMS(Int)= 0.00017286 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00017286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62582 0.00065 0.00000 0.00519 0.00511 2.63093 R2 2.63534 0.00468 0.00000 0.00547 0.00535 2.64069 R3 2.08001 0.00024 0.00000 0.00024 0.00024 2.08025 R4 2.08302 0.00016 0.00000 0.00060 0.00060 2.08363 R5 2.82602 -0.00318 0.00000 -0.00876 -0.00876 2.81726 R6 4.12491 0.00048 0.00000 -0.03002 -0.03009 4.09482 R7 2.65298 -0.01250 0.00000 -0.02118 -0.02122 2.63175 R8 2.08154 0.00034 0.00000 0.00159 0.00159 2.08314 R9 2.80211 0.00545 0.00000 0.01513 0.01525 2.81736 R10 4.10812 0.00028 0.00000 -0.02151 -0.02146 4.08666 R11 2.07931 -0.00048 0.00000 0.00041 0.00041 2.07972 R12 2.12069 -0.00001 0.00000 -0.00031 -0.00031 2.12038 R13 2.12963 0.00007 0.00000 -0.00096 -0.00096 2.12867 R14 2.87709 0.00016 0.00000 -0.00035 -0.00020 2.87689 R15 2.12392 -0.00025 0.00000 -0.00189 -0.00189 2.12202 R16 2.12596 -0.00030 0.00000 0.00122 0.00122 2.12718 R17 2.65682 0.00318 0.00000 0.00604 0.00624 2.66305 R18 2.66215 0.00130 0.00000 0.00030 0.00055 2.66271 R19 2.64777 0.00563 0.00000 0.01552 0.01523 2.66299 R20 2.06191 0.00127 0.00000 0.00348 0.00348 2.06539 R21 2.81395 0.00107 0.00000 -0.00017 -0.00020 2.81375 R22 2.06350 0.00068 0.00000 0.00203 0.00203 2.06553 R23 2.81726 -0.00078 0.00000 -0.00292 -0.00305 2.81421 R24 2.30640 0.00036 0.00000 0.00001 0.00001 2.30641 R25 2.30733 -0.00035 0.00000 -0.00057 -0.00057 2.30676 A1 2.06857 -0.00016 0.00000 -0.00258 -0.00270 2.06587 A2 2.10000 0.00063 0.00000 0.00627 0.00624 2.10624 A3 2.10394 -0.00049 0.00000 -0.00620 -0.00620 2.09774 A4 2.07830 0.00153 0.00000 0.01128 0.01109 2.08939 A5 2.11290 -0.00108 0.00000 -0.00952 -0.00968 2.10322 A6 1.69237 -0.00151 0.00000 -0.00900 -0.00874 1.68363 A7 2.02531 -0.00028 0.00000 -0.00062 -0.00022 2.02509 A8 1.74175 -0.00075 0.00000 -0.01737 -0.01729 1.72446 A9 1.62021 0.00179 0.00000 0.02288 0.02260 1.64281 A10 2.09591 -0.00042 0.00000 0.00043 0.00034 2.09625 A11 2.08319 -0.00058 0.00000 0.00376 0.00351 2.08670 A12 1.68336 0.00044 0.00000 0.00135 0.00159 1.68495 A13 2.02818 0.00114 0.00000 0.00274 0.00290 2.03108 A14 1.71824 -0.00069 0.00000 -0.00904 -0.00905 1.70919 A15 1.67552 -0.00012 0.00000 -0.00935 -0.00952 1.66600 A16 2.05495 0.00147 0.00000 0.00654 0.00641 2.06136 A17 2.10833 -0.00035 0.00000 -0.00692 -0.00699 2.10134 A18 2.11082 -0.00115 0.00000 -0.00276 -0.00284 2.10799 A19 1.92260 0.00074 0.00000 0.00121 0.00150 1.92410 A20 1.87031 -0.00033 0.00000 -0.00014 0.00004 1.87035 A21 1.97844 0.00033 0.00000 0.00475 0.00397 1.98241 A22 1.86045 0.00002 0.00000 -0.00038 -0.00050 1.85995 A23 1.92468 -0.00079 0.00000 -0.00563 -0.00539 1.91929 A24 1.90273 0.00002 0.00000 0.00007 0.00027 1.90300 A25 1.97893 0.00013 0.00000 0.00267 0.00172 1.98065 A26 1.91392 0.00002 0.00000 0.00494 0.00516 1.91907 A27 1.88892 -0.00004 0.00000 -0.00700 -0.00671 1.88220 A28 1.91014 0.00032 0.00000 0.00528 0.00557 1.91571 A29 1.91630 -0.00052 0.00000 -0.00967 -0.00946 1.90684 A30 1.85121 0.00009 0.00000 0.00370 0.00360 1.85481 A31 1.87859 0.00212 0.00000 0.00592 0.00592 1.88451 A32 1.90039 -0.00039 0.00000 -0.01421 -0.01425 1.88615 A33 1.54640 0.00045 0.00000 -0.00245 -0.00261 1.54379 A34 1.71260 -0.00037 0.00000 0.02005 0.02029 1.73289 A35 2.20598 -0.00038 0.00000 -0.00229 -0.00240 2.20358 A36 1.86754 0.00047 0.00000 -0.00062 -0.00067 1.86688 A37 2.10277 0.00002 0.00000 0.00238 0.00250 2.10526 A38 1.85216 -0.00058 0.00000 0.01587 0.01585 1.86801 A39 1.53966 -0.00051 0.00000 0.00518 0.00503 1.54469 A40 1.78548 0.00021 0.00000 -0.02103 -0.02095 1.76453 A41 2.19780 0.00103 0.00000 0.00437 0.00416 2.20196 A42 1.86670 0.00000 0.00000 0.00123 0.00123 1.86793 A43 2.10621 -0.00058 0.00000 -0.00678 -0.00660 2.09961 A44 1.90539 -0.00097 0.00000 -0.00282 -0.00322 1.90217 A45 2.02872 0.00077 0.00000 -0.00025 -0.00010 2.02862 A46 2.34860 0.00019 0.00000 0.00352 0.00367 2.35226 A47 1.90528 -0.00157 0.00000 -0.00188 -0.00213 1.90315 A48 2.02587 0.00104 0.00000 0.00189 0.00196 2.02783 A49 2.35201 0.00053 0.00000 0.00010 0.00017 2.35218 D1 -2.98743 0.00063 0.00000 0.02323 0.02331 -2.96412 D2 0.55343 0.00021 0.00000 0.02000 0.01989 0.57332 D3 -1.14942 -0.00075 0.00000 0.00044 0.00056 -1.14886 D4 -0.00147 0.00043 0.00000 0.00448 0.00450 0.00303 D5 -2.74380 0.00000 0.00000 0.00125 0.00108 -2.74272 D6 1.83653 -0.00096 0.00000 -0.01831 -0.01825 1.81828 D7 -0.02200 0.00011 0.00000 0.00672 0.00671 -0.01529 D8 2.97651 -0.00013 0.00000 -0.01815 -0.01809 2.95843 D9 -3.00760 0.00021 0.00000 0.02436 0.02428 -2.98331 D10 -0.00908 -0.00003 0.00000 -0.00050 -0.00051 -0.00959 D11 -0.43871 0.00067 0.00000 -0.05929 -0.05921 -0.49792 D12 -2.57946 0.00015 0.00000 -0.07168 -0.07155 -2.65101 D13 1.69170 0.00006 0.00000 -0.07486 -0.07485 1.61684 D14 3.09065 -0.00015 0.00000 -0.06510 -0.06508 3.02558 D15 0.94991 -0.00066 0.00000 -0.07750 -0.07742 0.87249 D16 -1.06212 -0.00075 0.00000 -0.08067 -0.08072 -1.14284 D17 1.30446 -0.00017 0.00000 -0.05718 -0.05718 1.24728 D18 -0.83629 -0.00069 0.00000 -0.06957 -0.06952 -0.90581 D19 -2.84831 -0.00078 0.00000 -0.07275 -0.07282 -2.92113 D20 1.02981 -0.00109 0.00000 -0.00449 -0.00448 1.02533 D21 -3.03654 -0.00028 0.00000 0.00472 0.00473 -3.03180 D22 -0.92398 -0.00098 0.00000 -0.00303 -0.00280 -0.92677 D23 -3.13813 -0.00010 0.00000 0.00052 0.00065 -3.13748 D24 -0.92129 0.00071 0.00000 0.00973 0.00986 -0.91143 D25 1.19127 0.00002 0.00000 0.00198 0.00233 1.19360 D26 -1.09541 -0.00010 0.00000 0.00240 0.00266 -1.09275 D27 1.12143 0.00070 0.00000 0.01161 0.01187 1.13330 D28 -3.04919 0.00001 0.00000 0.00387 0.00434 -3.04485 D29 2.96414 -0.00004 0.00000 -0.00757 -0.00752 2.95662 D30 -0.03417 0.00013 0.00000 0.01769 0.01773 -0.01644 D31 -0.60142 0.00061 0.00000 0.01147 0.01155 -0.58987 D32 2.68346 0.00078 0.00000 0.03673 0.03679 2.72026 D33 1.15472 0.00061 0.00000 0.00218 0.00212 1.15684 D34 -1.84358 0.00078 0.00000 0.02744 0.02737 -1.81621 D35 2.83347 -0.00021 0.00000 -0.05556 -0.05559 2.77789 D36 -1.43244 0.00001 0.00000 -0.05547 -0.05538 -1.48782 D37 0.66756 0.00002 0.00000 -0.05258 -0.05259 0.61497 D38 -0.71607 0.00006 0.00000 -0.03781 -0.03783 -0.75391 D39 1.30120 0.00029 0.00000 -0.03772 -0.03763 1.26357 D40 -2.88199 0.00029 0.00000 -0.03483 -0.03483 -2.91682 D41 1.07283 -0.00053 0.00000 -0.05241 -0.05252 1.02031 D42 3.09010 -0.00031 0.00000 -0.05231 -0.05231 3.03779 D43 -1.09309 -0.00030 0.00000 -0.04943 -0.04952 -1.14261 D44 -0.98226 -0.00041 0.00000 -0.00344 -0.00349 -0.98575 D45 3.06276 -0.00009 0.00000 0.00345 0.00342 3.06618 D46 0.95789 -0.00017 0.00000 0.00029 0.00007 0.95797 D47 -3.10792 0.00007 0.00000 -0.00218 -0.00220 -3.11012 D48 0.93711 0.00039 0.00000 0.00471 0.00470 0.94181 D49 -1.16777 0.00032 0.00000 0.00155 0.00136 -1.16641 D50 1.12138 -0.00094 0.00000 -0.00114 -0.00143 1.11995 D51 -1.11678 -0.00062 0.00000 0.00575 0.00547 -1.11131 D52 3.06153 -0.00069 0.00000 0.00259 0.00213 3.06366 D53 -0.15036 0.00039 0.00000 0.07233 0.07241 -0.07794 D54 1.99247 0.00074 0.00000 0.08451 0.08451 2.07698 D55 -2.26545 0.00074 0.00000 0.08650 0.08662 -2.17883 D56 -2.31515 -0.00021 0.00000 0.07158 0.07167 -2.24347 D57 -0.17232 0.00014 0.00000 0.08376 0.08377 -0.08855 D58 1.85295 0.00013 0.00000 0.08575 0.08588 1.93883 D59 1.93114 0.00021 0.00000 0.07522 0.07519 2.00633 D60 -2.20922 0.00055 0.00000 0.08741 0.08729 -2.12193 D61 -0.18396 0.00055 0.00000 0.08940 0.08940 -0.09455 D62 0.04215 -0.00074 0.00000 -0.02597 -0.02600 0.01615 D63 -3.07131 -0.00073 0.00000 -0.03953 -0.03955 -3.11086 D64 -0.02014 0.00033 0.00000 0.00657 0.00654 -0.01361 D65 3.12819 0.00029 0.00000 -0.00700 -0.00709 3.12110 D66 -0.02656 -0.00106 0.00000 0.00198 0.00205 -0.02452 D67 -1.76758 -0.00037 0.00000 -0.01907 -0.01895 -1.78653 D68 1.86991 -0.00106 0.00000 -0.01447 -0.01435 1.85555 D69 1.76616 -0.00097 0.00000 -0.01433 -0.01440 1.75176 D70 0.02514 -0.00028 0.00000 -0.03538 -0.03540 -0.01026 D71 -2.62056 -0.00098 0.00000 -0.03078 -0.03080 -2.65136 D72 -1.86121 -0.00069 0.00000 -0.01466 -0.01478 -1.87598 D73 2.68096 0.00000 0.00000 -0.03570 -0.03578 2.64519 D74 0.03526 -0.00069 0.00000 -0.03111 -0.03118 0.00409 D75 -1.97731 0.00071 0.00000 0.02415 0.02409 -1.95322 D76 1.15576 0.00076 0.00000 0.04133 0.04131 1.19707 D77 -0.01072 0.00028 0.00000 0.01643 0.01642 0.00570 D78 3.12234 0.00033 0.00000 0.03361 0.03364 -3.12720 D79 2.67962 0.00040 0.00000 0.01463 0.01449 2.69411 D80 -0.47050 0.00045 0.00000 0.03181 0.03172 -0.43878 D81 1.89374 0.00045 0.00000 0.04592 0.04583 1.93956 D82 -1.28327 0.00044 0.00000 0.06287 0.06282 -1.22045 D83 -0.04916 0.00100 0.00000 0.03664 0.03656 -0.01260 D84 3.05702 0.00099 0.00000 0.05359 0.05355 3.11057 D85 -2.72622 -0.00019 0.00000 0.03729 0.03733 -2.68889 D86 0.37996 -0.00019 0.00000 0.05424 0.05432 0.43428 Item Value Threshold Converged? Maximum Force 0.012501 0.000450 NO RMS Force 0.001422 0.000300 NO Maximum Displacement 0.153522 0.001800 NO RMS Displacement 0.032022 0.001200 NO Predicted change in Energy=-9.579593D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600494 2.412905 0.036458 2 6 0 1.811759 2.051534 0.620026 3 6 0 1.106616 4.673328 0.636673 4 6 0 0.240602 3.763157 0.035738 5 1 0 0.022368 1.685577 -0.553940 6 1 0 -0.616328 4.110755 -0.560952 7 1 0 0.948406 5.756378 0.505736 8 1 0 2.198145 1.027362 0.487660 9 6 0 1.895305 4.258999 1.832097 10 1 0 2.786108 4.929009 1.960797 11 1 0 1.240119 4.418885 2.734338 12 6 0 2.340633 2.803717 1.793518 13 1 0 3.462121 2.749278 1.809842 14 1 0 1.985923 2.282154 2.725854 15 8 0 1.912220 3.544657 -2.799472 16 6 0 2.729688 4.436400 -0.772651 17 6 0 3.083969 3.072874 -0.806067 18 1 0 3.264324 5.230399 -0.245126 19 1 0 3.949144 2.619070 -0.315909 20 6 0 2.573871 2.521227 -2.091852 21 8 0 2.621179 1.431023 -2.638516 22 6 0 1.995627 4.725608 -2.035404 23 8 0 1.485121 5.720765 -2.524405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392230 0.000000 3 C 2.392891 2.715015 0.000000 4 C 1.397391 2.395742 1.392665 0.000000 5 H 1.100821 2.171185 3.394084 2.170641 0.000000 6 H 2.172614 3.395690 2.172402 1.100542 2.507881 7 H 3.394124 3.805826 1.102349 2.166753 4.307189 8 H 2.162361 1.102608 3.808768 3.394228 2.500437 9 C 2.882519 2.519721 1.490885 2.492149 3.977884 10 H 3.848476 3.320675 2.153920 3.397745 4.947930 11 H 3.422226 3.225125 2.117253 2.951517 4.445971 12 C 2.503613 1.490829 2.521217 2.901801 3.483555 13 H 3.383333 2.150861 3.259862 3.814915 4.307067 14 H 3.028096 2.125566 3.294780 3.532173 3.868915 15 O 3.323250 3.732623 3.705400 3.298555 3.474210 16 C 3.046745 2.910279 2.162566 2.702276 3.865804 17 C 2.704266 2.166886 2.924530 3.044645 3.370692 18 H 3.887615 3.600502 2.396582 3.372622 4.813669 19 H 3.373444 2.401351 3.634193 3.896906 4.043222 20 C 2.904420 2.855820 3.772165 3.393107 3.094132 21 O 3.493243 3.414424 4.851114 4.272894 3.341268 22 C 3.404057 3.773034 2.816571 2.880287 3.915389 23 O 4.275807 4.843283 3.351538 3.454763 4.722830 6 7 8 9 10 6 H 0.000000 7 H 2.508843 0.000000 8 H 4.304435 4.891398 0.000000 9 C 3.472314 2.213142 3.513218 0.000000 10 H 4.313390 2.485738 4.211732 1.122055 0.000000 11 H 3.794770 2.615464 4.179450 1.126441 1.802408 12 C 3.999438 3.509258 2.209300 1.522383 2.177911 13 H 4.909993 4.130630 2.512130 2.175928 2.287140 14 H 4.573685 4.251542 2.574695 2.171389 2.869051 15 O 3.424178 4.092072 4.150153 4.686364 5.033913 16 C 3.368484 2.559216 3.673209 2.740873 2.778055 17 C 3.850906 3.671873 2.577311 3.127255 3.345071 18 H 4.051273 2.490769 4.397640 2.670710 2.277197 19 H 4.809232 4.418397 2.499051 3.394342 3.445557 20 C 3.879127 4.455986 3.004444 4.344846 4.718732 21 O 4.688143 5.602963 3.180389 5.339543 5.780726 22 C 3.061758 2.935397 4.481506 3.896839 4.078708 23 O 3.295962 3.077513 5.622186 4.613472 4.736717 11 12 13 14 15 11 H 0.000000 12 C 2.169111 0.000000 13 H 2.929091 1.122927 0.000000 14 H 2.263165 1.125654 1.799012 0.000000 15 O 5.642610 4.672055 4.927535 5.668208 0.000000 16 C 3.810262 3.066308 3.170506 4.175345 2.360394 17 C 4.212600 2.717138 2.662835 3.782250 2.359924 18 H 3.692312 3.301222 3.227689 4.376435 3.345833 19 H 4.458941 2.659152 2.184711 3.635942 3.342732 20 C 5.354635 3.902603 4.008019 4.859335 1.409226 21 O 6.300969 4.648217 4.715174 5.468496 2.235169 22 C 4.838937 4.298063 4.565348 5.351649 1.409043 23 O 5.423034 5.280676 5.614620 6.296037 2.234619 16 17 18 19 20 16 C 0.000000 17 C 1.409196 0.000000 18 H 1.092956 2.236536 0.000000 19 H 2.235704 1.093033 2.700560 0.000000 20 C 2.330763 1.489214 3.350632 2.248316 0.000000 21 O 3.539141 2.503542 4.536211 2.927363 1.220502 22 C 1.488970 2.329654 2.251556 3.348193 2.279660 23 O 2.503434 3.538407 2.932769 4.535347 3.407275 21 22 23 21 O 0.000000 22 C 3.407250 0.000000 23 O 4.439092 1.220686 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 0.850798 -0.711122 1.434752 2 6 0 1.306670 -1.369085 0.295643 3 6 0 1.308450 1.345924 0.301154 4 6 0 0.842118 0.686242 1.435556 5 1 0 0.355892 -1.268268 2.244976 6 1 0 0.333755 1.239511 2.239704 7 1 0 1.157334 2.432397 0.192014 8 1 0 1.168487 -2.458978 0.201919 9 6 0 2.421433 0.749189 -0.491257 10 1 0 2.424688 1.167736 -1.532322 11 1 0 3.385464 1.077674 -0.009997 12 6 0 2.385232 -0.771898 -0.542594 13 1 0 2.276934 -1.113409 -1.606834 14 1 0 3.369765 -1.179095 -0.179301 15 8 0 -2.153806 0.028133 0.222380 16 6 0 -0.265474 0.690676 -1.029300 17 6 0 -0.289580 -0.718263 -1.017297 18 1 0 0.169508 1.323087 -1.807375 19 1 0 0.115888 -1.376883 -1.789654 20 6 0 -1.488973 -1.127173 -0.234987 21 8 0 -1.997932 -2.195855 0.062508 22 6 0 -1.446974 1.152055 -0.249415 23 8 0 -1.910751 2.242343 0.044280 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2584173 0.8566103 0.6499730 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5340623022 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.513798228267E-01 A.U. after 15 cycles Convg = 0.6976D-08 -V/T = 0.9989 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 0.000218860 -0.000481630 -0.000142470 2 6 -0.000450949 -0.000734761 0.000499372 3 6 -0.000357270 -0.000148774 0.000606480 4 6 0.000036505 0.000545890 0.000177384 5 1 -0.000007083 -0.000090679 0.000179714 6 1 -0.000067893 -0.000069639 0.000001398 7 1 -0.000038173 -0.000077668 0.000012625 8 1 0.000501980 0.000287023 -0.000355794 9 6 -0.000319537 0.000408480 -0.000114993 10 1 0.000040938 -0.000015001 -0.000239997 11 1 0.000220063 0.000185358 0.000119950 12 6 0.000035717 0.000076282 -0.000360583 13 1 0.000017358 -0.000305967 0.000262732 14 1 -0.000470573 0.000059724 -0.000143207 15 8 0.000215306 -0.000091197 -0.000001704 16 6 0.000605320 -0.001211167 -0.000442025 17 6 0.000443423 0.001593093 -0.000201349 18 1 0.000034997 -0.000246188 0.000059585 19 1 -0.000123512 -0.000074505 0.000026898 20 6 -0.000149538 0.000373217 0.000080122 21 8 -0.000303675 0.000038160 0.000182899 22 6 -0.000164646 0.000010199 -0.000263765 23 8 0.000082383 -0.000030251 0.000056728 ------------------------------------------------------------------- Cartesian Forces: Max 0.001593093 RMS 0.000361008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001120991 RMS 0.000162406 Search for a saddle point. Step number 38 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 17 18 27 29 32 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05477 0.00051 0.00404 0.00778 0.00906 Eigenvalues --- 0.01081 0.01306 0.01749 0.02063 0.02319 Eigenvalues --- 0.02543 0.03018 0.03257 0.03650 0.03688 Eigenvalues --- 0.03728 0.03838 0.03896 0.04047 0.04206 Eigenvalues --- 0.04345 0.04538 0.04862 0.05148 0.05717 Eigenvalues --- 0.06308 0.06916 0.07189 0.07373 0.07589 Eigenvalues --- 0.09210 0.10208 0.10544 0.11438 0.12673 Eigenvalues --- 0.14695 0.16196 0.17281 0.18605 0.24906 Eigenvalues --- 0.27111 0.29462 0.30551 0.31560 0.32140 Eigenvalues --- 0.32199 0.32267 0.32327 0.32412 0.32867 Eigenvalues --- 0.33368 0.35384 0.35891 0.37344 0.37804 Eigenvalues --- 0.40711 0.42638 0.45752 0.47140 0.54716 Eigenvalues --- 0.58261 1.11624 1.12858 Eigenvectors required to have negative eigenvalues: R10 R6 D73 D85 D86 1 -0.58552 -0.50858 -0.16694 0.15465 0.14480 R2 D69 D67 D37 D32 1 -0.13813 0.13369 -0.13262 0.12505 -0.12472 RFO step: Lambda0=1.142841088D-05 Lambda=-3.61448241D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04833161 RMS(Int)= 0.00132403 Iteration 2 RMS(Cart)= 0.00166105 RMS(Int)= 0.00033006 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00033006 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63093 -0.00023 0.00000 0.00352 0.00357 2.63451 R2 2.64069 0.00045 0.00000 -0.00300 -0.00278 2.63791 R3 2.08025 -0.00003 0.00000 -0.00066 -0.00066 2.07959 R4 2.08363 -0.00005 0.00000 -0.00093 -0.00093 2.08270 R5 2.81726 -0.00023 0.00000 0.00038 0.00021 2.81747 R6 4.09482 0.00035 0.00000 -0.03099 -0.03100 4.06382 R7 2.63175 -0.00006 0.00000 0.00486 0.00501 2.63676 R8 2.08314 -0.00007 0.00000 -0.00024 -0.00024 2.08289 R9 2.81736 -0.00039 0.00000 -0.00426 -0.00419 2.81318 R10 4.08666 0.00068 0.00000 0.00143 0.00138 4.08804 R11 2.07972 0.00003 0.00000 0.00012 0.00012 2.07984 R12 2.12038 0.00000 0.00000 0.00114 0.00114 2.12152 R13 2.12867 -0.00001 0.00000 -0.00086 -0.00086 2.12781 R14 2.87689 0.00022 0.00000 0.00210 0.00198 2.87887 R15 2.12202 0.00004 0.00000 -0.00109 -0.00109 2.12094 R16 2.12718 0.00000 0.00000 0.00111 0.00111 2.12828 R17 2.66305 -0.00027 0.00000 -0.00240 -0.00225 2.66080 R18 2.66271 -0.00022 0.00000 -0.00138 -0.00122 2.66149 R19 2.66299 -0.00112 0.00000 -0.00593 -0.00622 2.65678 R20 2.06539 -0.00013 0.00000 -0.00040 -0.00040 2.06499 R21 2.81375 0.00018 0.00000 0.00107 0.00103 2.81477 R22 2.06553 -0.00005 0.00000 -0.00061 -0.00061 2.06492 R23 2.81421 -0.00011 0.00000 0.00006 -0.00001 2.81419 R24 2.30641 -0.00013 0.00000 0.00017 0.00017 2.30658 R25 2.30676 -0.00008 0.00000 -0.00040 -0.00040 2.30637 A1 2.06587 -0.00008 0.00000 -0.00207 -0.00260 2.06327 A2 2.10624 -0.00005 0.00000 -0.00073 -0.00049 2.10575 A3 2.09774 0.00014 0.00000 0.00365 0.00392 2.10166 A4 2.08939 0.00006 0.00000 0.00568 0.00588 2.09527 A5 2.10322 -0.00008 0.00000 -0.01686 -0.01750 2.08572 A6 1.68363 0.00003 0.00000 0.01662 0.01676 1.70040 A7 2.02509 0.00007 0.00000 0.00745 0.00789 2.03298 A8 1.72446 -0.00007 0.00000 -0.01970 -0.01955 1.70492 A9 1.64281 -0.00009 0.00000 0.01178 0.01159 1.65440 A10 2.09625 0.00001 0.00000 -0.00084 -0.00073 2.09552 A11 2.08670 0.00006 0.00000 0.00920 0.00879 2.09548 A12 1.68495 -0.00004 0.00000 0.00062 0.00070 1.68565 A13 2.03108 -0.00007 0.00000 -0.00577 -0.00546 2.02562 A14 1.70919 0.00005 0.00000 0.00449 0.00468 1.71387 A15 1.66600 0.00000 0.00000 -0.01179 -0.01213 1.65387 A16 2.06136 -0.00001 0.00000 0.00160 0.00118 2.06254 A17 2.10134 -0.00009 0.00000 -0.00165 -0.00144 2.09991 A18 2.10799 0.00009 0.00000 0.00013 0.00035 2.10833 A19 1.92410 0.00002 0.00000 -0.00580 -0.00521 1.91889 A20 1.87035 0.00004 0.00000 0.00778 0.00824 1.87859 A21 1.98241 -0.00014 0.00000 0.00049 -0.00123 1.98118 A22 1.85995 -0.00005 0.00000 -0.00294 -0.00318 1.85677 A23 1.91929 0.00002 0.00000 0.00004 0.00042 1.91971 A24 1.90300 0.00011 0.00000 0.00046 0.00107 1.90407 A25 1.98065 0.00019 0.00000 0.00350 0.00150 1.98215 A26 1.91907 -0.00012 0.00000 0.00068 0.00125 1.92032 A27 1.88220 -0.00012 0.00000 -0.00971 -0.00910 1.87311 A28 1.91571 0.00000 0.00000 0.00451 0.00504 1.92076 A29 1.90684 -0.00002 0.00000 -0.00424 -0.00362 1.90322 A30 1.85481 0.00006 0.00000 0.00508 0.00479 1.85960 A31 1.88451 -0.00025 0.00000 -0.00158 -0.00152 1.88299 A32 1.88615 0.00001 0.00000 -0.01320 -0.01398 1.87217 A33 1.54379 0.00004 0.00000 -0.00026 -0.00010 1.54369 A34 1.73289 -0.00006 0.00000 0.02386 0.02433 1.75723 A35 2.20358 -0.00015 0.00000 -0.00365 -0.00364 2.19994 A36 1.86688 0.00014 0.00000 0.00128 0.00134 1.86821 A37 2.10526 0.00001 0.00000 -0.00186 -0.00192 2.10334 A38 1.86801 0.00022 0.00000 0.01793 0.01707 1.88508 A39 1.54469 -0.00010 0.00000 0.01555 0.01588 1.56058 A40 1.76453 -0.00029 0.00000 -0.04508 -0.04466 1.71988 A41 2.20196 0.00003 0.00000 -0.00206 -0.00234 2.19962 A42 1.86793 -0.00002 0.00000 -0.00123 -0.00106 1.86687 A43 2.09961 0.00007 0.00000 0.00706 0.00717 2.10678 A44 1.90217 0.00019 0.00000 0.00202 0.00180 1.90398 A45 2.02862 -0.00013 0.00000 -0.00189 -0.00183 2.02679 A46 2.35226 -0.00006 0.00000 0.00009 0.00016 2.35242 A47 1.90315 -0.00006 0.00000 -0.00030 -0.00045 1.90270 A48 2.02783 0.00009 0.00000 0.00110 0.00117 2.02900 A49 2.35218 -0.00003 0.00000 -0.00084 -0.00077 2.35140 D1 -2.96412 0.00015 0.00000 0.01615 0.01605 -2.94807 D2 0.57332 -0.00001 0.00000 0.02523 0.02484 0.59816 D3 -1.14886 0.00010 0.00000 0.00461 0.00489 -1.14398 D4 0.00303 0.00017 0.00000 0.02204 0.02195 0.02497 D5 -2.74272 0.00002 0.00000 0.03112 0.03074 -2.71198 D6 1.81828 0.00012 0.00000 0.01050 0.01079 1.82907 D7 -0.01529 0.00004 0.00000 0.01890 0.01882 0.00353 D8 2.95843 -0.00002 0.00000 0.01946 0.01945 2.97788 D9 -2.98331 0.00003 0.00000 0.01349 0.01339 -2.96993 D10 -0.00959 -0.00002 0.00000 0.01405 0.01402 0.00442 D11 -0.49792 -0.00013 0.00000 -0.09465 -0.09459 -0.59252 D12 -2.65101 -0.00017 0.00000 -0.10359 -0.10324 -2.75426 D13 1.61684 -0.00011 0.00000 -0.10459 -0.10454 1.51230 D14 3.02558 -0.00028 0.00000 -0.08576 -0.08593 2.93965 D15 0.87249 -0.00032 0.00000 -0.09470 -0.09458 0.77791 D16 -1.14284 -0.00026 0.00000 -0.09570 -0.09588 -1.23872 D17 1.24728 -0.00016 0.00000 -0.07093 -0.07129 1.17600 D18 -0.90581 -0.00020 0.00000 -0.07987 -0.07994 -0.98575 D19 -2.92113 -0.00014 0.00000 -0.08087 -0.08124 -3.00237 D20 1.02533 -0.00002 0.00000 -0.05434 -0.05456 0.97077 D21 -3.03180 0.00002 0.00000 -0.04722 -0.04717 -3.07898 D22 -0.92677 0.00005 0.00000 -0.04056 -0.04051 -0.96728 D23 -3.13748 0.00003 0.00000 -0.04876 -0.04889 3.09682 D24 -0.91143 0.00007 0.00000 -0.04164 -0.04150 -0.95293 D25 1.19360 0.00010 0.00000 -0.03498 -0.03484 1.15876 D26 -1.09275 0.00007 0.00000 -0.04181 -0.04164 -1.13439 D27 1.13330 0.00011 0.00000 -0.03469 -0.03425 1.09905 D28 -3.04485 0.00014 0.00000 -0.02803 -0.02759 -3.07245 D29 2.95662 -0.00010 0.00000 -0.00422 -0.00411 2.95251 D30 -0.01644 -0.00002 0.00000 -0.00460 -0.00456 -0.02100 D31 -0.58987 -0.00012 0.00000 0.00173 0.00201 -0.58787 D32 2.72026 -0.00005 0.00000 0.00135 0.00156 2.72181 D33 1.15684 -0.00014 0.00000 -0.00970 -0.00990 1.14694 D34 -1.81621 -0.00006 0.00000 -0.01008 -0.01035 -1.82657 D35 2.77789 -0.00005 0.00000 -0.07716 -0.07735 2.70054 D36 -1.48782 -0.00007 0.00000 -0.07932 -0.07927 -1.56709 D37 0.61497 0.00001 0.00000 -0.07308 -0.07299 0.54198 D38 -0.75391 -0.00006 0.00000 -0.07047 -0.07056 -0.82446 D39 1.26357 -0.00008 0.00000 -0.07263 -0.07248 1.19109 D40 -2.91682 0.00000 0.00000 -0.06640 -0.06620 -2.98302 D41 1.02031 -0.00001 0.00000 -0.07274 -0.07263 0.94768 D42 3.03779 -0.00003 0.00000 -0.07490 -0.07456 2.96323 D43 -1.14261 0.00005 0.00000 -0.06867 -0.06827 -1.21088 D44 -0.98575 -0.00006 0.00000 -0.04728 -0.04705 -1.03280 D45 3.06618 0.00009 0.00000 -0.04036 -0.04015 3.02603 D46 0.95797 0.00007 0.00000 -0.04000 -0.03996 0.91800 D47 -3.11012 -0.00007 0.00000 -0.04755 -0.04751 3.12555 D48 0.94181 0.00008 0.00000 -0.04063 -0.04061 0.90119 D49 -1.16641 0.00007 0.00000 -0.04027 -0.04042 -1.20683 D50 1.11995 -0.00001 0.00000 -0.04000 -0.04023 1.07972 D51 -1.11131 0.00014 0.00000 -0.03308 -0.03333 -1.14464 D52 3.06366 0.00013 0.00000 -0.03272 -0.03314 3.03052 D53 -0.07794 0.00009 0.00000 0.11127 0.11133 0.03339 D54 2.07698 0.00006 0.00000 0.11809 0.11791 2.19489 D55 -2.17883 0.00012 0.00000 0.12434 0.12446 -2.05437 D56 -2.24347 0.00015 0.00000 0.11851 0.11875 -2.12472 D57 -0.08855 0.00012 0.00000 0.12533 0.12533 0.03678 D58 1.93883 0.00019 0.00000 0.13157 0.13188 2.07070 D59 2.00633 0.00013 0.00000 0.12176 0.12174 2.12807 D60 -2.12193 0.00010 0.00000 0.12858 0.12831 -1.99362 D61 -0.09455 0.00017 0.00000 0.13483 0.13486 0.04031 D62 0.01615 -0.00008 0.00000 -0.01035 -0.01045 0.00570 D63 -3.11086 -0.00010 0.00000 -0.02277 -0.02290 -3.13376 D64 -0.01361 0.00000 0.00000 0.00669 0.00680 -0.00680 D65 3.12110 0.00003 0.00000 0.00176 0.00194 3.12304 D66 -0.02452 0.00010 0.00000 0.05997 0.06009 0.03557 D67 -1.78653 0.00004 0.00000 0.02598 0.02628 -1.76025 D68 1.85555 -0.00014 0.00000 0.01617 0.01636 1.87192 D69 1.75176 0.00010 0.00000 0.04706 0.04691 1.79867 D70 -0.01026 0.00003 0.00000 0.01307 0.01311 0.00285 D71 -2.65136 -0.00015 0.00000 0.00326 0.00319 -2.64817 D72 -1.87598 0.00011 0.00000 0.03790 0.03786 -1.83812 D73 2.64519 0.00004 0.00000 0.00391 0.00405 2.64924 D74 0.00409 -0.00014 0.00000 -0.00590 -0.00586 -0.00178 D75 -1.95322 0.00006 0.00000 0.00426 0.00473 -1.94849 D76 1.19707 0.00002 0.00000 0.01047 0.01086 1.20793 D77 0.00570 0.00009 0.00000 -0.00025 -0.00035 0.00535 D78 -3.12720 0.00006 0.00000 0.00596 0.00578 -3.12142 D79 2.69411 0.00004 0.00000 -0.00946 -0.00944 2.68467 D80 -0.43878 0.00001 0.00000 -0.00325 -0.00332 -0.44210 D81 1.93956 0.00025 0.00000 0.01105 0.01074 1.95030 D82 -1.22045 0.00028 0.00000 0.02674 0.02646 -1.19399 D83 -0.01260 0.00014 0.00000 0.01020 0.01026 -0.00235 D84 3.11057 0.00017 0.00000 0.02588 0.02598 3.13655 D85 -2.68889 -0.00002 0.00000 0.00403 0.00407 -2.68482 D86 0.43428 0.00001 0.00000 0.01971 0.01979 0.45407 Item Value Threshold Converged? Maximum Force 0.001121 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.230880 0.001800 NO RMS Displacement 0.048335 0.001200 NO Predicted change in Energy=-2.314407D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.601578 2.421315 0.015019 2 6 0 1.820043 2.054850 0.584771 3 6 0 1.107888 4.672685 0.655164 4 6 0 0.233589 3.767328 0.052810 5 1 0 0.025079 1.702802 -0.587001 6 1 0 -0.639545 4.120748 -0.516456 7 1 0 0.940338 5.756810 0.547987 8 1 0 2.226977 1.044738 0.415231 9 6 0 1.932436 4.250424 1.820476 10 1 0 2.857650 4.883099 1.884283 11 1 0 1.338217 4.461708 2.753273 12 6 0 2.311154 2.775049 1.794327 13 1 0 3.424209 2.661836 1.883574 14 1 0 1.863747 2.264768 2.693135 15 8 0 1.921329 3.511013 -2.792777 16 6 0 2.710168 4.464504 -0.783312 17 6 0 3.096621 3.112756 -0.784810 18 1 0 3.230484 5.281486 -0.277440 19 1 0 3.969109 2.693157 -0.278145 20 6 0 2.597041 2.519426 -2.056076 21 8 0 2.649968 1.412370 -2.567415 22 6 0 1.973464 4.709287 -2.054531 23 8 0 1.445871 5.682901 -2.567644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394120 0.000000 3 C 2.394744 2.713887 0.000000 4 C 1.395920 2.394243 1.395314 0.000000 5 H 1.100473 2.172299 3.396418 2.171429 0.000000 6 H 2.170466 3.395616 2.175052 1.100606 2.508618 7 H 3.394752 3.805226 1.102219 2.168579 4.308235 8 H 2.167269 1.102118 3.804198 3.393735 2.507164 9 C 2.894218 2.521933 1.488669 2.498821 3.990531 10 H 3.826798 3.280907 2.148644 3.388942 4.923920 11 H 3.493404 3.275290 2.121231 2.999144 4.526955 12 C 2.492733 1.490941 2.519239 2.886828 3.470818 13 H 3.393611 2.151435 3.304217 3.841076 4.310171 14 H 2.964774 2.119240 3.243873 3.447668 3.802079 15 O 3.288298 3.679470 3.728199 3.318362 3.425032 16 C 3.042713 2.910396 2.163297 2.705290 3.856843 17 C 2.709807 2.150481 2.908945 3.054017 3.385479 18 H 3.895799 3.625456 2.397040 3.373887 4.814294 19 H 3.391181 2.402196 3.602248 3.900959 4.078183 20 C 2.877661 2.791707 3.768943 3.404492 3.072466 21 O 3.447149 3.322323 4.836598 4.272035 3.300974 22 C 3.376377 3.746397 2.844821 2.890560 3.871538 23 O 4.245105 4.820838 3.394298 3.464942 4.667203 6 7 8 9 10 6 H 0.000000 7 H 2.511129 0.000000 8 H 4.306602 4.886377 0.000000 9 C 3.477521 2.207415 3.512533 0.000000 10 H 4.309883 2.495023 4.157989 1.122661 0.000000 11 H 3.836524 2.588219 4.234621 1.125987 1.800386 12 C 3.982116 3.510470 2.214265 1.523431 2.179592 13 H 4.939906 4.187156 2.490864 2.180134 2.292379 14 H 4.473545 4.201036 2.609455 2.170042 2.915088 15 O 3.480156 4.143266 4.057986 4.672147 4.963286 16 C 3.377863 2.564120 3.655786 2.725878 2.704263 17 C 3.879045 3.662912 2.544225 3.071991 3.211741 18 H 4.047414 2.480329 4.408724 2.673812 2.229521 19 H 4.830580 4.386562 2.496614 3.313206 3.272199 20 C 3.925577 4.472859 2.901553 4.297175 4.602315 21 O 4.728915 5.612729 3.034839 5.274750 5.648601 22 C 3.088667 2.989608 4.426388 3.902296 4.040575 23 O 3.316120 3.157243 5.569580 4.641587 4.738402 11 12 13 14 15 11 H 0.000000 12 C 2.170484 0.000000 13 H 2.889166 1.122352 0.000000 14 H 2.259722 1.126239 1.802247 0.000000 15 O 5.657076 4.662096 4.984779 5.625982 0.000000 16 C 3.793375 3.107683 3.297234 4.200113 2.359949 17 C 4.174888 2.717159 2.725972 3.786181 2.360477 18 H 3.665778 3.379292 3.401482 4.448918 3.342959 19 H 4.386213 2.655309 2.229558 3.666685 3.344498 20 C 5.337316 3.869455 4.028069 4.812233 1.408035 21 O 6.271273 4.582192 4.687421 5.386846 2.232937 22 C 4.855904 4.320766 4.669625 5.341165 1.408399 23 O 5.460316 5.313296 5.731841 6.287611 2.234690 16 17 18 19 20 16 C 0.000000 17 C 1.405905 0.000000 18 H 1.092746 2.231307 0.000000 19 H 2.231098 1.092708 2.691657 0.000000 20 C 2.327242 1.489208 3.345709 2.252508 0.000000 21 O 3.535840 2.503695 4.533325 2.936205 1.220590 22 C 1.489513 2.328644 2.250680 3.347078 2.276916 23 O 2.503353 3.536822 2.931042 4.532892 3.405065 21 22 23 21 O 0.000000 22 C 3.404463 0.000000 23 O 4.437035 1.220476 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 0.830053 -0.670524 1.444454 2 6 0 1.279380 -1.347763 0.311747 3 6 0 1.311926 1.365742 0.279885 4 6 0 0.848571 0.725194 1.429625 5 1 0 0.326433 -1.212415 2.259170 6 1 0 0.362727 1.295830 2.235642 7 1 0 1.176158 2.453067 0.160816 8 1 0 1.111050 -2.432584 0.214314 9 6 0 2.398006 0.749654 -0.530670 10 1 0 2.332955 1.107164 -1.592896 11 1 0 3.379743 1.126589 -0.128230 12 6 0 2.395558 -0.773301 -0.492644 13 1 0 2.368056 -1.184257 -1.536691 14 1 0 3.359223 -1.131007 -0.032414 15 8 0 -2.149748 -0.017125 0.216953 16 6 0 -0.281812 0.710824 -1.028143 17 6 0 -0.266045 -0.694982 -1.033656 18 1 0 0.128117 1.361537 -1.804433 19 1 0 0.160604 -1.329907 -1.813945 20 6 0 -1.448150 -1.145857 -0.248113 21 8 0 -1.913150 -2.231855 0.058843 22 6 0 -1.474839 1.130893 -0.241456 23 8 0 -1.969720 2.204819 0.060766 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580646 0.8624638 0.6539556 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.0072520886 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514308487449E-01 A.U. after 14 cycles Convg = 0.8904D-08 -V/T = 0.9989 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 -0.000610161 -0.000154331 -0.000370954 2 6 0.001104911 0.001109200 0.000252827 3 6 -0.000835232 -0.000466592 -0.002340572 4 6 0.000749080 0.000804378 0.000674811 5 1 -0.000139768 -0.000025399 -0.000118171 6 1 0.000113901 0.000206780 0.000071727 7 1 -0.000295972 0.000022832 -0.000333676 8 1 -0.000193021 -0.000288594 0.000308314 9 6 0.000864011 -0.000824579 0.000789325 10 1 0.000105510 -0.000128393 0.000164396 11 1 -0.000097575 -0.000099906 -0.000000423 12 6 0.000030534 -0.000389192 0.000533632 13 1 -0.000084295 0.000223805 0.000193867 14 1 0.000205945 0.000080409 0.000106313 15 8 -0.000418561 0.000402603 -0.000234261 16 6 -0.001782360 0.004047361 0.001309146 17 6 -0.000192662 -0.004122700 -0.000230302 18 1 0.000164119 0.000392487 -0.000160973 19 1 0.000289050 -0.000251906 -0.000107520 20 6 0.000566712 -0.001132953 -0.000501000 21 8 0.000368485 -0.000477670 -0.000107289 22 6 0.000338250 0.000945897 0.000149082 23 8 -0.000250900 0.000126461 -0.000048298 ------------------------------------------------------------------- Cartesian Forces: Max 0.004122700 RMS 0.000907232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003872774 RMS 0.000450151 Search for a saddle point. Step number 39 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 18 26 29 31 32 35 36 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05425 0.00106 0.00390 0.00751 0.00911 Eigenvalues --- 0.01090 0.01267 0.01683 0.02101 0.02352 Eigenvalues --- 0.02552 0.03021 0.03247 0.03648 0.03671 Eigenvalues --- 0.03729 0.03832 0.03897 0.04061 0.04191 Eigenvalues --- 0.04366 0.04546 0.04894 0.05157 0.05767 Eigenvalues --- 0.06261 0.06923 0.07190 0.07375 0.07572 Eigenvalues --- 0.09211 0.10122 0.10529 0.11446 0.12722 Eigenvalues --- 0.14648 0.16145 0.17194 0.18486 0.24903 Eigenvalues --- 0.27106 0.29482 0.30523 0.31556 0.32139 Eigenvalues --- 0.32200 0.32278 0.32326 0.32404 0.32859 Eigenvalues --- 0.33388 0.35383 0.35905 0.37399 0.37884 Eigenvalues --- 0.40658 0.42641 0.45936 0.47376 0.54722 Eigenvalues --- 0.58408 1.11626 1.12874 Eigenvectors required to have negative eigenvalues: R10 R6 D73 D85 D86 1 0.57652 0.50792 0.17361 -0.15848 -0.15103 R2 D69 D32 D67 D31 1 0.13435 -0.12956 0.12703 0.12666 0.12416 RFO step: Lambda0=2.514113213D-05 Lambda=-1.69564781D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01757314 RMS(Int)= 0.00013587 Iteration 2 RMS(Cart)= 0.00017670 RMS(Int)= 0.00004278 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63451 0.00090 0.00000 -0.00099 -0.00097 2.63354 R2 2.63791 0.00029 0.00000 0.00241 0.00246 2.64036 R3 2.07959 0.00015 0.00000 0.00021 0.00021 2.07980 R4 2.08270 0.00015 0.00000 0.00038 0.00038 2.08308 R5 2.81747 0.00038 0.00000 -0.00055 -0.00059 2.81688 R6 4.06382 -0.00012 0.00000 0.02058 0.02059 4.08441 R7 2.63676 -0.00133 0.00000 -0.00385 -0.00382 2.63294 R8 2.08289 0.00010 0.00000 0.00026 0.00026 2.08315 R9 2.81318 0.00173 0.00000 0.00360 0.00360 2.81678 R10 4.08804 -0.00100 0.00000 -0.00404 -0.00405 4.08399 R11 2.07984 -0.00006 0.00000 -0.00003 -0.00003 2.07981 R12 2.12152 0.00002 0.00000 -0.00045 -0.00045 2.12108 R13 2.12781 0.00003 0.00000 0.00021 0.00021 2.12802 R14 2.87887 -0.00013 0.00000 -0.00076 -0.00081 2.87806 R15 2.12094 -0.00009 0.00000 0.00008 0.00008 2.12102 R16 2.12828 -0.00003 0.00000 -0.00020 -0.00020 2.12809 R17 2.66080 0.00133 0.00000 0.00192 0.00194 2.66273 R18 2.66149 0.00098 0.00000 0.00110 0.00111 2.66260 R19 2.65678 0.00387 0.00000 0.00578 0.00576 2.66253 R20 2.06499 0.00030 0.00000 0.00043 0.00043 2.06542 R21 2.81477 -0.00005 0.00000 -0.00040 -0.00041 2.81437 R22 2.06492 0.00028 0.00000 0.00039 0.00039 2.06531 R23 2.81419 0.00051 0.00000 -0.00026 -0.00027 2.81393 R24 2.30658 0.00049 0.00000 0.00001 0.00001 2.30659 R25 2.30637 0.00023 0.00000 0.00016 0.00016 2.30652 A1 2.06327 -0.00003 0.00000 0.00004 -0.00001 2.06326 A2 2.10575 0.00012 0.00000 0.00079 0.00081 2.10656 A3 2.10166 -0.00008 0.00000 -0.00102 -0.00099 2.10067 A4 2.09527 0.00004 0.00000 -0.00137 -0.00135 2.09393 A5 2.08572 -0.00004 0.00000 0.00659 0.00655 2.09227 A6 1.70040 -0.00024 0.00000 -0.00962 -0.00965 1.69075 A7 2.03298 -0.00009 0.00000 -0.00304 -0.00303 2.02994 A8 1.70492 -0.00009 0.00000 0.00431 0.00436 1.70927 A9 1.65440 0.00058 0.00000 0.00007 0.00008 1.65448 A10 2.09552 -0.00012 0.00000 -0.00165 -0.00162 2.09390 A11 2.09548 -0.00027 0.00000 -0.00217 -0.00219 2.09329 A12 1.68565 0.00028 0.00000 0.00240 0.00237 1.68802 A13 2.02562 0.00035 0.00000 0.00316 0.00315 2.02878 A14 1.71387 -0.00031 0.00000 -0.00286 -0.00280 1.71106 A15 1.65387 0.00014 0.00000 0.00213 0.00210 1.65597 A16 2.06254 0.00030 0.00000 0.00043 0.00038 2.06292 A17 2.09991 0.00013 0.00000 0.00040 0.00042 2.10033 A18 2.10833 -0.00041 0.00000 -0.00102 -0.00099 2.10734 A19 1.91889 0.00008 0.00000 0.00218 0.00222 1.92111 A20 1.87859 -0.00014 0.00000 -0.00297 -0.00294 1.87565 A21 1.98118 0.00033 0.00000 0.00097 0.00086 1.98203 A22 1.85677 0.00007 0.00000 0.00123 0.00121 1.85798 A23 1.91971 -0.00015 0.00000 -0.00086 -0.00086 1.91885 A24 1.90407 -0.00021 0.00000 -0.00060 -0.00053 1.90354 A25 1.98215 -0.00032 0.00000 -0.00017 -0.00033 1.98182 A26 1.92032 0.00030 0.00000 0.00146 0.00150 1.92182 A27 1.87311 0.00019 0.00000 0.00210 0.00215 1.87526 A28 1.92076 0.00002 0.00000 -0.00195 -0.00192 1.91884 A29 1.90322 -0.00006 0.00000 0.00043 0.00050 1.90372 A30 1.85960 -0.00012 0.00000 -0.00190 -0.00192 1.85768 A31 1.88299 0.00098 0.00000 0.00159 0.00160 1.88459 A32 1.87217 -0.00018 0.00000 0.00591 0.00576 1.87792 A33 1.54369 0.00012 0.00000 0.00248 0.00250 1.54619 A34 1.75723 0.00018 0.00000 -0.00963 -0.00955 1.74768 A35 2.19994 0.00023 0.00000 0.00128 0.00131 2.20124 A36 1.86821 -0.00018 0.00000 -0.00100 -0.00101 1.86721 A37 2.10334 -0.00011 0.00000 -0.00010 -0.00010 2.10324 A38 1.88508 -0.00053 0.00000 -0.00763 -0.00781 1.87727 A39 1.56058 0.00000 0.00000 -0.01219 -0.01211 1.54847 A40 1.71988 0.00078 0.00000 0.02293 0.02300 1.74287 A41 2.19962 0.00011 0.00000 0.00232 0.00225 2.20187 A42 1.86687 -0.00005 0.00000 0.00077 0.00079 1.86766 A43 2.10678 -0.00016 0.00000 -0.00339 -0.00333 2.10345 A44 1.90398 -0.00059 0.00000 -0.00138 -0.00140 1.90258 A45 2.02679 0.00060 0.00000 0.00166 0.00166 2.02845 A46 2.35242 -0.00001 0.00000 -0.00030 -0.00030 2.35212 A47 1.90270 -0.00016 0.00000 0.00001 0.00000 1.90270 A48 2.02900 0.00004 0.00000 -0.00064 -0.00064 2.02836 A49 2.35140 0.00012 0.00000 0.00069 0.00068 2.35209 D1 -2.94807 -0.00012 0.00000 -0.00344 -0.00344 -2.95151 D2 0.59816 0.00016 0.00000 -0.00884 -0.00887 0.58929 D3 -1.14398 -0.00037 0.00000 -0.00471 -0.00465 -1.14862 D4 0.02497 -0.00002 0.00000 -0.00484 -0.00484 0.02013 D5 -2.71198 0.00025 0.00000 -0.01024 -0.01028 -2.72226 D6 1.82907 -0.00027 0.00000 -0.00610 -0.00606 1.82301 D7 0.00353 0.00006 0.00000 -0.00338 -0.00338 0.00014 D8 2.97788 0.00015 0.00000 -0.00474 -0.00476 2.97312 D9 -2.96993 -0.00005 0.00000 -0.00216 -0.00216 -2.97209 D10 0.00442 0.00003 0.00000 -0.00353 -0.00354 0.00089 D11 -0.59252 0.00007 0.00000 0.02722 0.02722 -0.56530 D12 -2.75426 0.00005 0.00000 0.02878 0.02882 -2.72543 D13 1.51230 -0.00007 0.00000 0.02911 0.02913 1.54143 D14 2.93965 0.00031 0.00000 0.02173 0.02170 2.96134 D15 0.77791 0.00028 0.00000 0.02329 0.02330 0.80121 D16 -1.23872 0.00016 0.00000 0.02362 0.02361 -1.21511 D17 1.17600 0.00012 0.00000 0.01736 0.01728 1.19328 D18 -0.98575 0.00010 0.00000 0.01892 0.01889 -0.96685 D19 -3.00237 -0.00002 0.00000 0.01925 0.01919 -2.98318 D20 0.97077 0.00011 0.00000 0.02695 0.02686 0.99764 D21 -3.07898 0.00010 0.00000 0.02269 0.02273 -3.05625 D22 -0.96728 0.00000 0.00000 0.01899 0.01897 -0.94832 D23 3.09682 0.00007 0.00000 0.02425 0.02418 3.12100 D24 -0.95293 0.00006 0.00000 0.01999 0.02004 -0.93289 D25 1.15876 -0.00004 0.00000 0.01629 0.01628 1.17504 D26 -1.13439 0.00008 0.00000 0.02187 0.02181 -1.11258 D27 1.09905 0.00007 0.00000 0.01760 0.01768 1.11673 D28 -3.07245 -0.00003 0.00000 0.01391 0.01392 -3.05853 D29 2.95251 0.00015 0.00000 0.00095 0.00095 2.95346 D30 -0.02100 0.00001 0.00000 0.00218 0.00218 -0.01881 D31 -0.58787 0.00010 0.00000 -0.00024 -0.00022 -0.58808 D32 2.72181 -0.00004 0.00000 0.00100 0.00102 2.72283 D33 1.14694 0.00037 0.00000 0.00326 0.00321 1.15015 D34 -1.82657 0.00024 0.00000 0.00450 0.00445 -1.82212 D35 2.70054 0.00013 0.00000 0.02016 0.02014 2.72067 D36 -1.56709 0.00018 0.00000 0.02111 0.02110 -1.54599 D37 0.54198 0.00002 0.00000 0.01891 0.01893 0.56091 D38 -0.82446 -0.00002 0.00000 0.01802 0.01801 -0.80645 D39 1.19109 0.00003 0.00000 0.01897 0.01898 1.21007 D40 -2.98302 -0.00012 0.00000 0.01677 0.01681 -2.96621 D41 0.94768 -0.00024 0.00000 0.01647 0.01652 0.96420 D42 2.96323 -0.00019 0.00000 0.01743 0.01749 2.98072 D43 -1.21088 -0.00034 0.00000 0.01522 0.01532 -1.19556 D44 -1.03280 0.00016 0.00000 0.02264 0.02272 -1.01008 D45 3.02603 -0.00009 0.00000 0.01915 0.01918 3.04520 D46 0.91800 -0.00001 0.00000 0.01953 0.01954 0.93755 D47 3.12555 0.00029 0.00000 0.02442 0.02446 -3.13317 D48 0.90119 0.00004 0.00000 0.02092 0.02092 0.92211 D49 -1.20683 0.00012 0.00000 0.02130 0.02129 -1.18554 D50 1.07972 -0.00004 0.00000 0.02122 0.02128 1.10100 D51 -1.14464 -0.00029 0.00000 0.01773 0.01774 -1.12690 D52 3.03052 -0.00022 0.00000 0.01811 0.01810 3.04862 D53 0.03339 0.00003 0.00000 -0.03043 -0.03042 0.00297 D54 2.19489 0.00021 0.00000 -0.03014 -0.03017 2.16472 D55 -2.05437 0.00005 0.00000 -0.03329 -0.03329 -2.08766 D56 -2.12472 -0.00020 0.00000 -0.03334 -0.03330 -2.15803 D57 0.03678 -0.00002 0.00000 -0.03305 -0.03305 0.00373 D58 2.07070 -0.00018 0.00000 -0.03619 -0.03617 2.03454 D59 2.12807 -0.00007 0.00000 -0.03399 -0.03397 2.09409 D60 -1.99362 0.00011 0.00000 -0.03370 -0.03372 -2.02733 D61 0.04031 -0.00006 0.00000 -0.03684 -0.03684 0.00347 D62 0.00570 0.00006 0.00000 0.00298 0.00296 0.00866 D63 -3.13376 0.00003 0.00000 0.00914 0.00912 -3.12464 D64 -0.00680 0.00002 0.00000 -0.00106 -0.00103 -0.00784 D65 3.12304 0.00004 0.00000 0.00310 0.00314 3.12618 D66 0.03557 -0.00046 0.00000 -0.02879 -0.02876 0.00682 D67 -1.76025 -0.00007 0.00000 -0.00744 -0.00738 -1.76763 D68 1.87192 0.00018 0.00000 -0.00573 -0.00570 1.86622 D69 1.79867 -0.00034 0.00000 -0.02020 -0.02020 1.77847 D70 0.00285 0.00005 0.00000 0.00116 0.00118 0.00403 D71 -2.64817 0.00030 0.00000 0.00287 0.00285 -2.64531 D72 -1.83812 -0.00051 0.00000 -0.01998 -0.01996 -1.85808 D73 2.64924 -0.00012 0.00000 0.00138 0.00142 2.65066 D74 -0.00178 0.00013 0.00000 0.00309 0.00310 0.00132 D75 -1.94849 0.00008 0.00000 -0.00361 -0.00351 -1.95200 D76 1.20793 0.00005 0.00000 -0.00884 -0.00876 1.19916 D77 0.00535 -0.00010 0.00000 -0.00138 -0.00140 0.00395 D78 -3.12142 -0.00013 0.00000 -0.00661 -0.00665 -3.12807 D79 2.68467 -0.00014 0.00000 -0.00068 -0.00067 2.68400 D80 -0.44210 -0.00017 0.00000 -0.00591 -0.00592 -0.44802 D81 1.95030 -0.00041 0.00000 -0.00298 -0.00303 1.94727 D82 -1.19399 -0.00037 0.00000 -0.01076 -0.01081 -1.20480 D83 -0.00235 -0.00012 0.00000 -0.00385 -0.00384 -0.00619 D84 3.13655 -0.00008 0.00000 -0.01163 -0.01162 3.12493 D85 -2.68482 0.00003 0.00000 -0.00410 -0.00408 -2.68890 D86 0.45407 0.00007 0.00000 -0.01188 -0.01186 0.44222 Item Value Threshold Converged? Maximum Force 0.003873 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.069450 0.001800 NO RMS Displacement 0.017569 0.001200 NO Predicted change in Energy=-7.474561D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.602155 2.414029 0.025020 2 6 0 1.817496 2.051459 0.602633 3 6 0 1.106549 4.670775 0.646165 4 6 0 0.236188 3.762282 0.047521 5 1 0 0.026401 1.691263 -0.572809 6 1 0 -0.631528 4.112553 -0.531857 7 1 0 0.939494 5.753873 0.527072 8 1 0 2.220472 1.037332 0.446873 9 6 0 1.921968 4.255149 1.822667 10 1 0 2.838579 4.898021 1.902528 11 1 0 1.309841 4.456296 2.746216 12 6 0 2.319009 2.784994 1.799455 13 1 0 3.434937 2.688670 1.871574 14 1 0 1.895654 2.275027 2.709885 15 8 0 1.919774 3.530257 -2.799091 16 6 0 2.716762 4.454899 -0.779037 17 6 0 3.090857 3.096632 -0.796551 18 1 0 3.244396 5.261942 -0.264373 19 1 0 3.958458 2.660228 -0.295267 20 6 0 2.588873 2.523029 -2.075735 21 8 0 2.641476 1.424007 -2.604166 22 6 0 1.981819 4.720068 -2.046929 23 8 0 1.457781 5.702274 -2.547352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393609 0.000000 3 C 2.394396 2.714434 0.000000 4 C 1.397220 2.394911 1.393291 0.000000 5 H 1.100584 2.172424 3.395602 2.172083 0.000000 6 H 2.171881 3.396011 2.172616 1.100591 2.509421 7 H 3.394173 3.805846 1.102358 2.165882 4.306772 8 H 2.166150 1.102318 3.805581 3.394439 2.506257 9 C 2.891913 2.521041 1.490574 2.497181 3.988107 10 H 3.833646 3.291695 2.151747 3.391665 4.931424 11 H 3.475137 3.261273 2.120740 2.986191 4.506502 12 C 2.496762 1.490628 2.521172 2.891800 3.475620 13 H 3.392616 2.152293 3.294201 3.835598 4.311375 14 H 2.983448 2.120520 3.259023 3.471878 3.822430 15 O 3.310240 3.710664 3.719127 3.315342 3.452982 16 C 3.046838 2.914483 2.161155 2.704841 3.862416 17 C 2.708240 2.161377 2.914934 3.050358 3.378760 18 H 3.895612 3.618694 2.397697 3.375733 4.816677 19 H 3.380527 2.400112 3.614136 3.897091 4.059186 20 C 2.893458 2.826845 3.770787 3.402806 3.084945 21 O 3.471541 3.369896 4.843775 4.276025 3.322116 22 C 3.393268 3.764127 2.832188 2.889862 3.894914 23 O 4.261660 4.835312 3.374301 3.462546 4.694239 6 7 8 9 10 6 H 0.000000 7 H 2.506666 0.000000 8 H 4.306832 4.888056 0.000000 9 C 3.476271 2.211333 3.512302 0.000000 10 H 4.311013 2.496174 4.172039 1.122425 0.000000 11 H 3.825289 2.597202 4.219661 1.126100 1.801102 12 C 3.987869 3.512302 2.212128 1.523003 2.178408 13 H 4.933565 4.174972 2.496320 2.178377 2.288632 14 H 4.502449 4.216786 2.599735 2.169961 2.901901 15 O 3.462449 4.119317 4.103825 4.678260 4.981987 16 C 3.374811 2.559675 3.664550 2.727721 2.720659 17 C 3.867598 3.666234 2.558201 3.093343 3.254793 18 H 4.051596 2.486152 4.404728 2.667993 2.234409 19 H 4.820082 4.400116 2.491015 3.343159 3.330488 20 C 3.909108 4.464684 2.950689 4.317701 4.639991 21 O 4.715432 5.607953 3.104127 5.303764 5.693673 22 C 3.081250 2.963221 4.454049 3.897885 4.045234 23 O 3.309780 3.118231 5.595423 4.626738 4.728092 11 12 13 14 15 11 H 0.000000 12 C 2.169799 0.000000 13 H 2.899230 1.122397 0.000000 14 H 2.258856 1.126134 1.800905 0.000000 15 O 5.655085 4.675620 4.981877 5.650221 0.000000 16 C 3.795633 3.097646 3.265131 4.195073 2.360248 17 C 4.191886 2.726191 2.720977 3.794554 2.360007 18 H 3.668135 3.354251 3.349673 4.425718 3.343374 19 H 4.414934 2.662934 2.229368 3.665307 3.343997 20 C 5.350201 3.893398 4.040360 4.841923 1.409059 21 O 6.292425 4.620405 4.718178 5.433197 2.234981 22 C 4.847202 4.318898 4.646805 5.349106 1.408988 23 O 5.440239 5.305371 5.702443 6.290969 2.234830 16 17 18 19 20 16 C 0.000000 17 C 1.408951 0.000000 18 H 1.092975 2.235029 0.000000 19 H 2.235327 1.092916 2.698102 0.000000 20 C 2.330216 1.489067 3.348490 2.250478 0.000000 21 O 3.538796 2.503416 4.535184 2.931501 1.220597 22 C 1.489298 2.330012 2.250607 3.349383 2.279545 23 O 2.503580 3.538588 2.932213 4.536443 3.407255 21 22 23 21 O 0.000000 22 C 3.407298 0.000000 23 O 4.439361 1.220559 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 0.842923 -0.690198 1.440128 2 6 0 1.297641 -1.356753 0.303870 3 6 0 1.307436 1.357626 0.289571 4 6 0 0.848059 0.706994 1.432773 5 1 0 0.343851 -1.240359 2.252245 6 1 0 0.353692 1.269011 2.239642 7 1 0 1.161329 2.444577 0.178298 8 1 0 1.141807 -2.443375 0.203503 9 6 0 2.403294 0.753630 -0.520425 10 1 0 2.353790 1.129803 -1.576778 11 1 0 3.379389 1.121584 -0.096221 12 6 0 2.399230 -0.769337 -0.510633 13 1 0 2.351619 -1.158781 -1.562223 14 1 0 3.371844 -1.137189 -0.078331 15 8 0 -2.154652 0.000912 0.217590 16 6 0 -0.276463 0.703486 -1.027227 17 6 0 -0.277119 -0.705464 -1.025605 18 1 0 0.141744 1.346712 -1.805660 19 1 0 0.143402 -1.351385 -1.800469 20 6 0 -1.467275 -1.139597 -0.243061 21 8 0 -1.950799 -2.219049 0.058343 22 6 0 -1.465529 1.139948 -0.243880 23 8 0 -1.946506 2.220311 0.058183 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576066 0.8585150 0.6511973 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6463224614 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515033768182E-01 A.U. after 14 cycles Convg = 0.4296D-08 -V/T = 0.9989 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 0.000198430 0.000154210 0.000088459 2 6 0.000035809 0.000375111 -0.000257719 3 6 0.000258879 0.000011708 -0.000191270 4 6 0.000095303 -0.000442858 0.000054314 5 1 -0.000047024 0.000017570 0.000002885 6 1 -0.000006051 0.000012605 -0.000000076 7 1 -0.000044176 0.000008802 0.000004617 8 1 -0.000055717 -0.000046354 0.000094211 9 6 -0.000047427 -0.000049445 -0.000014924 10 1 -0.000004386 0.000008111 0.000002232 11 1 0.000005401 0.000022812 -0.000001234 12 6 -0.000108474 -0.000077837 0.000030249 13 1 -0.000002645 -0.000019854 -0.000020658 14 1 0.000010204 0.000004934 0.000008212 15 8 -0.000040246 -0.000029124 0.000022105 16 6 -0.000092462 -0.000074466 0.000188738 17 6 -0.000374302 -0.000038703 0.000178488 18 1 0.000040393 -0.000009186 -0.000043333 19 1 0.000049406 0.000063564 -0.000054283 20 6 0.000052374 0.000153094 -0.000099931 21 8 -0.000032894 0.000045538 0.000024762 22 6 0.000089342 -0.000107555 0.000004609 23 8 0.000020263 0.000017324 -0.000020454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442858 RMS 0.000116426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000324551 RMS 0.000051185 Search for a saddle point. Step number 40 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 18 26 27 29 31 32 35 36 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05415 0.00098 0.00401 0.00734 0.00925 Eigenvalues --- 0.01111 0.01274 0.01637 0.02095 0.02342 Eigenvalues --- 0.02552 0.03019 0.03239 0.03650 0.03666 Eigenvalues --- 0.03733 0.03831 0.03900 0.04064 0.04186 Eigenvalues --- 0.04364 0.04552 0.04916 0.05141 0.05787 Eigenvalues --- 0.06256 0.06919 0.07189 0.07376 0.07581 Eigenvalues --- 0.09208 0.10106 0.10506 0.11448 0.12722 Eigenvalues --- 0.14633 0.16136 0.17200 0.18469 0.24960 Eigenvalues --- 0.27112 0.29494 0.30521 0.31577 0.32142 Eigenvalues --- 0.32201 0.32284 0.32326 0.32407 0.32860 Eigenvalues --- 0.33397 0.35434 0.35912 0.37432 0.37935 Eigenvalues --- 0.40650 0.42645 0.46085 0.47590 0.54756 Eigenvalues --- 0.58640 1.11629 1.12884 Eigenvectors required to have negative eigenvalues: R10 R6 D73 D85 D86 1 0.57650 0.50881 0.17809 -0.16021 -0.15134 R2 D67 D31 D32 D37 1 0.13416 0.13249 0.12420 0.12413 -0.12325 RFO step: Lambda0=1.519471393D-06 Lambda=-4.42418489D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00464643 RMS(Int)= 0.00000834 Iteration 2 RMS(Cart)= 0.00001137 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63354 -0.00026 0.00000 -0.00126 -0.00126 2.63228 R2 2.64036 -0.00032 0.00000 0.00018 0.00018 2.64055 R3 2.07980 0.00001 0.00000 0.00022 0.00022 2.08002 R4 2.08308 0.00001 0.00000 0.00006 0.00006 2.08314 R5 2.81688 -0.00009 0.00000 -0.00024 -0.00024 2.81664 R6 4.08441 -0.00015 0.00000 0.00301 0.00301 4.08742 R7 2.63294 0.00003 0.00000 -0.00048 -0.00048 2.63246 R8 2.08315 0.00001 0.00000 0.00008 0.00008 2.08323 R9 2.81678 -0.00005 0.00000 -0.00024 -0.00024 2.81654 R10 4.08399 -0.00020 0.00000 0.00202 0.00202 4.08601 R11 2.07981 0.00001 0.00000 0.00021 0.00021 2.08003 R12 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 R13 2.12802 0.00000 0.00000 0.00004 0.00004 2.12806 R14 2.87806 -0.00006 0.00000 -0.00021 -0.00021 2.87785 R15 2.12102 0.00000 0.00000 0.00014 0.00014 2.12117 R16 2.12809 0.00000 0.00000 -0.00009 -0.00009 2.12800 R17 2.66273 -0.00010 0.00000 -0.00044 -0.00044 2.66229 R18 2.66260 -0.00008 0.00000 -0.00024 -0.00024 2.66236 R19 2.66253 -0.00018 0.00000 -0.00153 -0.00153 2.66100 R20 2.06542 -0.00001 0.00000 -0.00015 -0.00015 2.06528 R21 2.81437 -0.00002 0.00000 0.00002 0.00002 2.81438 R22 2.06531 -0.00001 0.00000 -0.00008 -0.00008 2.06523 R23 2.81393 0.00001 0.00000 0.00031 0.00031 2.81423 R24 2.30659 -0.00005 0.00000 -0.00010 -0.00010 2.30649 R25 2.30652 0.00001 0.00000 0.00003 0.00003 2.30656 A1 2.06326 0.00003 0.00000 0.00009 0.00009 2.06335 A2 2.10656 0.00003 0.00000 0.00101 0.00101 2.10757 A3 2.10067 -0.00006 0.00000 -0.00112 -0.00112 2.09955 A4 2.09393 -0.00002 0.00000 0.00031 0.00031 2.09423 A5 2.09227 0.00004 0.00000 0.00107 0.00107 2.09334 A6 1.69075 -0.00003 0.00000 -0.00259 -0.00260 1.68815 A7 2.02994 -0.00004 0.00000 -0.00115 -0.00115 2.02880 A8 1.70927 0.00005 0.00000 0.00175 0.00176 1.71103 A9 1.65448 0.00004 0.00000 0.00034 0.00034 1.65482 A10 2.09390 0.00004 0.00000 0.00011 0.00011 2.09401 A11 2.09329 -0.00005 0.00000 -0.00042 -0.00042 2.09288 A12 1.68802 -0.00003 0.00000 0.00044 0.00044 1.68845 A13 2.02878 0.00000 0.00000 0.00032 0.00032 2.02910 A14 1.71106 -0.00001 0.00000 0.00011 0.00012 1.71118 A15 1.65597 0.00006 0.00000 -0.00062 -0.00062 1.65535 A16 2.06292 0.00003 0.00000 0.00034 0.00034 2.06325 A17 2.10033 0.00000 0.00000 -0.00041 -0.00041 2.09992 A18 2.10734 -0.00002 0.00000 0.00003 0.00003 2.10737 A19 1.92111 0.00000 0.00000 0.00028 0.00028 1.92140 A20 1.87565 0.00002 0.00000 -0.00033 -0.00033 1.87532 A21 1.98203 -0.00004 0.00000 -0.00005 -0.00005 1.98198 A22 1.85798 -0.00001 0.00000 -0.00028 -0.00028 1.85770 A23 1.91885 0.00003 0.00000 -0.00006 -0.00006 1.91879 A24 1.90354 0.00001 0.00000 0.00041 0.00042 1.90395 A25 1.98182 -0.00004 0.00000 0.00035 0.00035 1.98217 A26 1.92182 0.00000 0.00000 -0.00098 -0.00098 1.92085 A27 1.87526 0.00001 0.00000 0.00065 0.00065 1.87591 A28 1.91884 0.00002 0.00000 -0.00008 -0.00008 1.91876 A29 1.90372 0.00002 0.00000 0.00015 0.00015 1.90387 A30 1.85768 -0.00001 0.00000 -0.00009 -0.00009 1.85758 A31 1.88459 -0.00008 0.00000 -0.00054 -0.00054 1.88405 A32 1.87792 -0.00004 0.00000 0.00041 0.00040 1.87832 A33 1.54619 0.00004 0.00000 0.00045 0.00045 1.54664 A34 1.74768 0.00002 0.00000 -0.00326 -0.00326 1.74442 A35 2.20124 0.00002 0.00000 0.00069 0.00069 2.20194 A36 1.86721 -0.00001 0.00000 0.00020 0.00020 1.86741 A37 2.10324 -0.00002 0.00000 0.00016 0.00015 2.10339 A38 1.87727 0.00004 0.00000 -0.00028 -0.00029 1.87698 A39 1.54847 0.00000 0.00000 -0.00236 -0.00235 1.54612 A40 1.74287 0.00003 0.00000 0.00345 0.00345 1.74632 A41 2.20187 -0.00002 0.00000 0.00028 0.00028 2.20215 A42 1.86766 -0.00003 0.00000 -0.00018 -0.00018 1.86748 A43 2.10345 0.00002 0.00000 -0.00028 -0.00028 2.10317 A44 1.90258 0.00006 0.00000 0.00033 0.00033 1.90291 A45 2.02845 -0.00005 0.00000 -0.00029 -0.00029 2.02815 A46 2.35212 -0.00001 0.00000 -0.00004 -0.00004 2.35208 A47 1.90270 0.00006 0.00000 0.00017 0.00016 1.90287 A48 2.02836 -0.00003 0.00000 0.00002 0.00003 2.02839 A49 2.35209 -0.00003 0.00000 -0.00019 -0.00019 2.35189 D1 -2.95151 -0.00004 0.00000 -0.00198 -0.00197 -2.95348 D2 0.58929 0.00004 0.00000 -0.00236 -0.00236 0.58693 D3 -1.14862 0.00000 0.00000 -0.00143 -0.00143 -1.15005 D4 0.02013 -0.00002 0.00000 -0.00217 -0.00217 0.01795 D5 -2.72226 0.00005 0.00000 -0.00256 -0.00256 -2.72482 D6 1.82301 0.00001 0.00000 -0.00163 -0.00163 1.82138 D7 0.00014 0.00002 0.00000 -0.00034 -0.00034 -0.00020 D8 2.97312 0.00001 0.00000 -0.00062 -0.00062 2.97250 D9 -2.97209 0.00000 0.00000 -0.00036 -0.00036 -2.97244 D10 0.00089 -0.00001 0.00000 -0.00063 -0.00063 0.00025 D11 -0.56530 -0.00004 0.00000 0.00519 0.00519 -0.56011 D12 -2.72543 -0.00003 0.00000 0.00579 0.00579 -2.71964 D13 1.54143 -0.00003 0.00000 0.00605 0.00605 1.54748 D14 2.96134 0.00003 0.00000 0.00452 0.00452 2.96586 D15 0.80121 0.00004 0.00000 0.00511 0.00512 0.80632 D16 -1.21511 0.00004 0.00000 0.00538 0.00537 -1.20974 D17 1.19328 -0.00004 0.00000 0.00257 0.00256 1.19584 D18 -0.96685 -0.00003 0.00000 0.00317 0.00316 -0.96369 D19 -2.98318 -0.00003 0.00000 0.00343 0.00342 -2.97976 D20 0.99764 0.00003 0.00000 0.00748 0.00748 1.00512 D21 -3.05625 0.00002 0.00000 0.00682 0.00682 -3.04942 D22 -0.94832 0.00004 0.00000 0.00636 0.00636 -0.94196 D23 3.12100 0.00001 0.00000 0.00758 0.00758 3.12858 D24 -0.93289 0.00000 0.00000 0.00692 0.00692 -0.92597 D25 1.17504 0.00002 0.00000 0.00646 0.00646 1.18150 D26 -1.11258 -0.00001 0.00000 0.00677 0.00677 -1.10581 D27 1.11673 -0.00003 0.00000 0.00611 0.00611 1.12284 D28 -3.05853 0.00000 0.00000 0.00565 0.00565 -3.05288 D29 2.95346 0.00000 0.00000 0.00014 0.00014 2.95359 D30 -0.01881 0.00000 0.00000 0.00046 0.00046 -0.01835 D31 -0.58808 -0.00003 0.00000 0.00025 0.00025 -0.58783 D32 2.72283 -0.00003 0.00000 0.00057 0.00057 2.72341 D33 1.15015 0.00002 0.00000 -0.00030 -0.00030 1.14985 D34 -1.82212 0.00002 0.00000 0.00002 0.00002 -1.82209 D35 2.72067 0.00000 0.00000 0.00276 0.00275 2.72343 D36 -1.54599 -0.00001 0.00000 0.00239 0.00239 -1.54360 D37 0.56091 -0.00001 0.00000 0.00265 0.00265 0.56357 D38 -0.80645 -0.00002 0.00000 0.00283 0.00283 -0.80363 D39 1.21007 -0.00003 0.00000 0.00246 0.00246 1.21253 D40 -2.96621 -0.00003 0.00000 0.00272 0.00273 -2.96349 D41 0.96420 0.00000 0.00000 0.00269 0.00270 0.96689 D42 2.98072 -0.00001 0.00000 0.00233 0.00233 2.98305 D43 -1.19556 -0.00001 0.00000 0.00259 0.00260 -1.19297 D44 -1.01008 0.00007 0.00000 0.00701 0.00701 -1.00307 D45 3.04520 0.00005 0.00000 0.00601 0.00601 3.05121 D46 0.93755 0.00006 0.00000 0.00602 0.00602 0.94356 D47 -3.13317 0.00004 0.00000 0.00677 0.00677 -3.12640 D48 0.92211 0.00001 0.00000 0.00577 0.00577 0.92788 D49 -1.18554 0.00003 0.00000 0.00577 0.00577 -1.17977 D50 1.10100 0.00002 0.00000 0.00654 0.00655 1.10754 D51 -1.12690 0.00000 0.00000 0.00555 0.00555 -1.12136 D52 3.04862 0.00001 0.00000 0.00555 0.00555 3.05418 D53 0.00297 -0.00001 0.00000 -0.00520 -0.00520 -0.00223 D54 2.16472 -0.00002 0.00000 -0.00629 -0.00629 2.15844 D55 -2.08766 -0.00001 0.00000 -0.00636 -0.00636 -2.09402 D56 -2.15803 0.00000 0.00000 -0.00549 -0.00549 -2.16351 D57 0.00373 -0.00001 0.00000 -0.00658 -0.00658 -0.00284 D58 2.03454 0.00000 0.00000 -0.00665 -0.00665 2.02789 D59 2.09409 0.00000 0.00000 -0.00536 -0.00536 2.08874 D60 -2.02733 -0.00002 0.00000 -0.00645 -0.00645 -2.03378 D61 0.00347 -0.00001 0.00000 -0.00652 -0.00652 -0.00305 D62 0.00866 0.00003 0.00000 0.00217 0.00216 0.01083 D63 -3.12464 0.00002 0.00000 0.00254 0.00254 -3.12210 D64 -0.00784 -0.00002 0.00000 -0.00270 -0.00270 -0.01053 D65 3.12618 -0.00002 0.00000 -0.00309 -0.00309 3.12310 D66 0.00682 -0.00001 0.00000 -0.00797 -0.00797 -0.00116 D67 -1.76763 -0.00003 0.00000 -0.00476 -0.00476 -1.77238 D68 1.86622 0.00002 0.00000 -0.00428 -0.00428 1.86194 D69 1.77847 0.00001 0.00000 -0.00672 -0.00672 1.77175 D70 0.00403 -0.00001 0.00000 -0.00351 -0.00351 0.00052 D71 -2.64531 0.00005 0.00000 -0.00302 -0.00303 -2.64834 D72 -1.85808 -0.00002 0.00000 -0.00455 -0.00455 -1.86263 D73 2.65066 -0.00004 0.00000 -0.00133 -0.00133 2.64933 D74 0.00132 0.00002 0.00000 -0.00085 -0.00085 0.00047 D75 -1.95200 0.00004 0.00000 0.00302 0.00303 -1.94898 D76 1.19916 0.00004 0.00000 0.00351 0.00351 1.20268 D77 0.00395 0.00000 0.00000 0.00222 0.00222 0.00617 D78 -3.12807 0.00000 0.00000 0.00271 0.00271 -3.12536 D79 2.68400 -0.00001 0.00000 0.00442 0.00443 2.68843 D80 -0.44802 -0.00001 0.00000 0.00491 0.00491 -0.44310 D81 1.94727 0.00001 0.00000 0.00024 0.00024 1.94751 D82 -1.20480 0.00003 0.00000 -0.00023 -0.00024 -1.20503 D83 -0.00619 -0.00003 0.00000 -0.00078 -0.00078 -0.00697 D84 3.12493 -0.00002 0.00000 -0.00125 -0.00125 3.12368 D85 -2.68890 0.00004 0.00000 -0.00052 -0.00052 -2.68942 D86 0.44222 0.00005 0.00000 -0.00099 -0.00099 0.44123 Item Value Threshold Converged? Maximum Force 0.000325 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.016068 0.001800 NO RMS Displacement 0.004647 0.001200 NO Predicted change in Energy=-1.451598D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.604028 2.411067 0.026592 2 6 0 1.818214 2.050529 0.606293 3 6 0 1.105397 4.669620 0.644006 4 6 0 0.237109 3.759211 0.045858 5 1 0 0.028757 1.687527 -0.570980 6 1 0 -0.629856 4.107441 -0.536084 7 1 0 0.937536 5.752369 0.522525 8 1 0 2.221362 1.035788 0.454819 9 6 0 1.919076 4.256611 1.822474 10 1 0 2.833658 4.902069 1.904775 11 1 0 1.303933 4.456535 2.744311 12 6 0 2.320377 2.787711 1.800439 13 1 0 3.436925 2.694913 1.868676 14 1 0 1.902002 2.278013 2.713262 15 8 0 1.916252 3.535237 -2.798706 16 6 0 2.719859 4.452356 -0.777794 17 6 0 3.089370 3.093725 -0.798819 18 1 0 3.248680 5.256550 -0.260061 19 1 0 3.956303 2.653228 -0.300063 20 6 0 2.583826 2.524801 -2.078879 21 8 0 2.633099 1.427199 -2.610449 22 6 0 1.985221 4.723316 -2.044649 23 8 0 1.466284 5.709245 -2.543103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392942 0.000000 3 C 2.394501 2.714621 0.000000 4 C 1.397316 2.394488 1.393036 0.000000 5 H 1.100700 2.172533 3.395324 2.171584 0.000000 6 H 2.171810 3.395432 2.172501 1.100704 2.508182 7 H 3.394330 3.806078 1.102398 2.165754 4.306342 8 H 2.165765 1.102349 3.806035 3.394340 2.506899 9 C 2.891466 2.521124 1.490449 2.496555 3.987747 10 H 3.834568 3.293700 2.151850 3.391720 4.932557 11 H 3.472722 3.259520 2.120401 2.984296 4.503846 12 C 2.496847 1.490500 2.520931 2.891776 3.476428 13 H 3.391039 2.151526 3.291703 3.833304 4.310726 14 H 2.986744 2.120870 3.261317 3.475754 3.826744 15 O 3.311797 3.715910 3.714375 3.310775 3.455348 16 C 3.048055 2.915035 2.162222 2.706086 3.863817 17 C 2.706335 2.162969 2.915705 3.048236 3.375893 18 H 3.895270 3.615988 2.399059 3.377154 4.816898 19 H 3.376847 2.399198 3.617288 3.895545 4.053590 20 C 2.892325 2.832179 3.768302 3.397846 3.082720 21 O 3.469742 3.376389 4.841347 4.270248 3.318102 22 C 3.397680 3.768179 2.829459 2.890608 3.900701 23 O 4.269051 4.840325 3.371753 3.466443 4.704251 6 7 8 9 10 6 H 0.000000 7 H 2.506623 0.000000 8 H 4.306552 4.888654 0.000000 9 C 3.475932 2.211467 3.512201 0.000000 10 H 4.311051 2.495778 4.174375 1.122430 0.000000 11 H 3.823924 2.598031 4.217222 1.126123 1.800938 12 C 3.988095 3.512053 2.211273 1.522890 2.178268 13 H 4.931208 4.172183 2.495853 2.178279 2.288399 14 H 4.507257 4.219085 2.597245 2.169941 2.899535 15 O 3.453917 4.111464 4.114093 4.677146 4.983232 16 C 3.376090 2.560769 3.666166 2.727813 2.722383 17 C 3.863844 3.666705 2.561280 3.097268 3.262655 18 H 4.054588 2.489913 4.402416 2.665461 2.232581 19 H 4.816981 4.403895 2.489172 3.350567 3.343491 20 C 3.900348 4.460355 2.961109 4.319909 4.645785 21 O 4.704632 5.603353 3.117467 5.307185 5.701070 22 C 3.081184 2.957528 4.461050 3.895745 4.043482 23 O 3.314771 3.111191 5.603470 4.623141 4.722803 11 12 13 14 15 11 H 0.000000 12 C 2.170029 0.000000 13 H 2.901672 1.122473 0.000000 14 H 2.259338 1.126089 1.800866 0.000000 15 O 5.652324 4.676991 4.980266 5.653549 0.000000 16 C 3.796062 3.094820 3.256776 4.193344 2.360293 17 C 4.195093 2.727845 2.719444 3.796044 2.360230 18 H 3.667195 3.347025 3.336007 4.418810 3.344100 19 H 4.422126 2.665792 2.230453 3.666206 3.344095 20 C 5.350970 3.897131 4.042265 4.846690 1.408825 21 O 6.294205 4.626523 4.723960 5.440615 2.234532 22 C 4.844529 4.317823 4.640687 5.350155 1.408863 23 O 5.436210 5.303884 5.695034 6.292264 2.234752 16 17 18 19 20 16 C 0.000000 17 C 1.408140 0.000000 18 H 1.092898 2.234603 0.000000 19 H 2.234700 1.092873 2.698077 0.000000 20 C 2.329548 1.489228 3.348519 2.250416 0.000000 21 O 3.538040 2.503497 4.535107 2.931194 1.220543 22 C 1.489307 2.329550 2.250649 3.348733 2.278809 23 O 2.503505 3.538061 2.931577 4.535490 3.406624 21 22 23 21 O 0.000000 22 C 3.406504 0.000000 23 O 4.438683 1.220576 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 0.845515 -0.699166 1.436083 2 6 0 1.303215 -1.358168 0.297437 3 6 0 1.303752 1.356453 0.296748 4 6 0 0.845647 0.698151 1.435751 5 1 0 0.347456 -1.254185 2.245670 6 1 0 0.348003 1.253997 2.245031 7 1 0 1.153895 2.443492 0.191061 8 1 0 1.153120 -2.445161 0.192130 9 6 0 2.402433 0.760267 -0.514978 10 1 0 2.354916 1.143742 -1.568799 11 1 0 3.376727 1.127406 -0.085892 12 6 0 2.401086 -0.762622 -0.515946 13 1 0 2.349894 -1.144652 -1.570166 14 1 0 3.376031 -1.131928 -0.090301 15 8 0 -2.153972 0.001908 0.219707 16 6 0 -0.276327 0.703127 -1.026778 17 6 0 -0.278029 -0.705012 -1.026002 18 1 0 0.144020 1.347073 -1.803352 19 1 0 0.141088 -1.351002 -1.801507 20 6 0 -1.468252 -1.138517 -0.242903 21 8 0 -1.953109 -2.217644 0.057302 22 6 0 -1.465219 1.140290 -0.243541 23 8 0 -1.946429 2.221034 0.056852 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579681 0.8582002 0.6510474 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6411124418 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515042836961E-01 A.U. after 13 cycles Convg = 0.5045D-08 -V/T = 0.9989 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 0.000010270 -0.000056250 -0.000034130 2 6 -0.000128764 -0.000056318 0.000046006 3 6 -0.000189277 -0.000016376 0.000019043 4 6 -0.000000871 0.000097993 0.000024404 5 1 0.000043009 -0.000011264 0.000048893 6 1 0.000047541 0.000002432 0.000026740 7 1 -0.000000192 -0.000021363 -0.000006921 8 1 -0.000018093 -0.000012509 -0.000016237 9 6 0.000023739 0.000029128 0.000029847 10 1 -0.000000248 0.000008954 -0.000001060 11 1 0.000003860 -0.000010365 0.000008234 12 6 0.000079584 -0.000024269 0.000008621 13 1 0.000001746 -0.000000374 0.000030074 14 1 -0.000027911 -0.000010966 -0.000015100 15 8 0.000017855 0.000078533 -0.000049899 16 6 0.000016202 0.000212923 -0.000137870 17 6 0.000110421 -0.000146347 -0.000057486 18 1 0.000004752 0.000020784 0.000016457 19 1 0.000033665 -0.000010224 0.000015862 20 6 0.000036613 -0.000148448 0.000019564 21 8 -0.000006124 -0.000109439 0.000010389 22 6 -0.000052738 0.000169495 0.000010957 23 8 -0.000005041 0.000014272 0.000003612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212923 RMS 0.000062974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000263976 RMS 0.000038530 Search for a saddle point. Step number 41 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 17 18 26 27 29 31 32 35 36 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05478 0.00087 0.00407 0.00755 0.00962 Eigenvalues --- 0.01121 0.01296 0.01642 0.02086 0.02345 Eigenvalues --- 0.02552 0.03018 0.03222 0.03650 0.03663 Eigenvalues --- 0.03734 0.03829 0.03901 0.04067 0.04181 Eigenvalues --- 0.04365 0.04541 0.04885 0.05118 0.05797 Eigenvalues --- 0.06250 0.06923 0.07189 0.07375 0.07597 Eigenvalues --- 0.09205 0.10112 0.10521 0.11444 0.12722 Eigenvalues --- 0.14608 0.16127 0.17184 0.18454 0.24977 Eigenvalues --- 0.27114 0.29497 0.30515 0.31587 0.32144 Eigenvalues --- 0.32201 0.32288 0.32326 0.32406 0.32861 Eigenvalues --- 0.33404 0.35471 0.35915 0.37464 0.37965 Eigenvalues --- 0.40636 0.42646 0.46181 0.47709 0.54766 Eigenvalues --- 0.58757 1.11631 1.12892 Eigenvectors required to have negative eigenvalues: R10 R6 D73 D85 D86 1 -0.58045 -0.50874 -0.17440 0.15696 0.14744 R2 D69 D67 D31 D71 1 -0.13419 0.12962 -0.12487 -0.12317 0.12123 RFO step: Lambda0=2.277600862D-07 Lambda=-1.37223038D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00089134 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63228 -0.00005 0.00000 0.00024 0.00024 2.63252 R2 2.64055 0.00008 0.00000 -0.00017 -0.00017 2.64037 R3 2.08002 -0.00004 0.00000 -0.00013 -0.00013 2.07989 R4 2.08314 0.00001 0.00000 0.00002 0.00002 2.08315 R5 2.81664 0.00003 0.00000 0.00005 0.00005 2.81669 R6 4.08742 0.00010 0.00000 -0.00107 -0.00107 4.08634 R7 2.63246 -0.00006 0.00000 0.00007 0.00007 2.63253 R8 2.08323 -0.00002 0.00000 -0.00007 -0.00007 2.08316 R9 2.81654 0.00006 0.00000 0.00014 0.00014 2.81668 R10 4.08601 0.00013 0.00000 0.00076 0.00076 4.08677 R11 2.08003 -0.00005 0.00000 -0.00018 -0.00018 2.07985 R12 2.12109 0.00000 0.00000 -0.00002 -0.00002 2.12106 R13 2.12806 0.00000 0.00000 0.00001 0.00001 2.12808 R14 2.87785 0.00005 0.00000 0.00015 0.00015 2.87800 R15 2.12117 0.00000 0.00000 -0.00007 -0.00007 2.12110 R16 2.12800 0.00000 0.00000 0.00005 0.00005 2.12805 R17 2.66229 0.00018 0.00000 0.00040 0.00040 2.66269 R18 2.66236 0.00011 0.00000 0.00027 0.00027 2.66264 R19 2.66100 0.00026 0.00000 0.00096 0.00096 2.66196 R20 2.06528 0.00003 0.00000 0.00004 0.00004 2.06532 R21 2.81438 0.00001 0.00000 -0.00022 -0.00022 2.81416 R22 2.06523 0.00004 0.00000 0.00013 0.00013 2.06536 R23 2.81423 0.00003 0.00000 -0.00005 -0.00005 2.81419 R24 2.30649 0.00009 0.00000 0.00006 0.00006 2.30656 R25 2.30656 0.00001 0.00000 -0.00001 -0.00001 2.30655 A1 2.06335 0.00001 0.00000 -0.00002 -0.00002 2.06333 A2 2.10757 -0.00005 0.00000 -0.00061 -0.00061 2.10696 A3 2.09955 0.00005 0.00000 0.00064 0.00064 2.10019 A4 2.09423 0.00000 0.00000 -0.00034 -0.00034 2.09390 A5 2.09334 0.00000 0.00000 -0.00009 -0.00009 2.09324 A6 1.68815 0.00000 0.00000 0.00036 0.00036 1.68851 A7 2.02880 0.00000 0.00000 0.00030 0.00030 2.02909 A8 1.71103 -0.00001 0.00000 -0.00032 -0.00032 1.71071 A9 1.65482 0.00001 0.00000 0.00032 0.00032 1.65513 A10 2.09401 0.00001 0.00000 0.00002 0.00002 2.09403 A11 2.09288 -0.00002 0.00000 -0.00010 -0.00010 2.09278 A12 1.68845 0.00001 0.00000 0.00036 0.00036 1.68881 A13 2.02910 0.00001 0.00000 0.00008 0.00008 2.02917 A14 1.71118 -0.00002 0.00000 -0.00028 -0.00028 1.71090 A15 1.65535 0.00002 0.00000 -0.00010 -0.00010 1.65524 A16 2.06325 0.00002 0.00000 -0.00004 -0.00004 2.06322 A17 2.09992 0.00001 0.00000 0.00026 0.00026 2.10018 A18 2.10737 -0.00003 0.00000 -0.00025 -0.00025 2.10712 A19 1.92140 0.00000 0.00000 0.00001 0.00001 1.92141 A20 1.87532 0.00000 0.00000 0.00004 0.00004 1.87536 A21 1.98198 0.00000 0.00000 -0.00001 -0.00001 1.98197 A22 1.85770 0.00000 0.00000 0.00001 0.00001 1.85771 A23 1.91879 0.00001 0.00000 0.00018 0.00018 1.91897 A24 1.90395 -0.00002 0.00000 -0.00024 -0.00024 1.90372 A25 1.98217 0.00000 0.00000 -0.00014 -0.00014 1.98203 A26 1.92085 0.00002 0.00000 0.00040 0.00040 1.92125 A27 1.87591 -0.00002 0.00000 -0.00042 -0.00042 1.87550 A28 1.91876 0.00001 0.00000 0.00012 0.00012 1.91888 A29 1.90387 0.00000 0.00000 -0.00008 -0.00008 1.90379 A30 1.85758 0.00000 0.00000 0.00010 0.00010 1.85768 A31 1.88405 0.00010 0.00000 0.00039 0.00039 1.88444 A32 1.87832 -0.00005 0.00000 -0.00044 -0.00044 1.87788 A33 1.54664 0.00002 0.00000 0.00009 0.00009 1.54673 A34 1.74442 0.00001 0.00000 0.00059 0.00059 1.74501 A35 2.20194 0.00000 0.00000 -0.00023 -0.00023 2.20171 A36 1.86741 0.00003 0.00000 0.00001 0.00001 1.86742 A37 2.10339 -0.00002 0.00000 0.00012 0.00012 2.10352 A38 1.87698 -0.00001 0.00000 0.00017 0.00017 1.87716 A39 1.54612 0.00000 0.00000 0.00033 0.00033 1.54645 A40 1.74632 -0.00001 0.00000 0.00041 0.00041 1.74673 A41 2.20215 0.00001 0.00000 -0.00048 -0.00048 2.20167 A42 1.86748 0.00001 0.00000 0.00009 0.00009 1.86757 A43 2.10317 -0.00001 0.00000 -0.00007 -0.00007 2.10310 A44 1.90291 -0.00008 0.00000 -0.00031 -0.00031 1.90259 A45 2.02815 0.00009 0.00000 0.00035 0.00035 2.02851 A46 2.35208 -0.00001 0.00000 -0.00003 -0.00003 2.35205 A47 1.90287 -0.00006 0.00000 -0.00015 -0.00015 1.90271 A48 2.02839 0.00004 0.00000 -0.00002 -0.00002 2.02836 A49 2.35189 0.00002 0.00000 0.00018 0.00018 2.35207 D1 -2.95348 -0.00001 0.00000 0.00035 0.00035 -2.95313 D2 0.58693 0.00000 0.00000 0.00067 0.00067 0.58760 D3 -1.15005 -0.00002 0.00000 0.00010 0.00010 -1.14995 D4 0.01795 0.00001 0.00000 0.00046 0.00046 0.01841 D5 -2.72482 0.00002 0.00000 0.00078 0.00078 -2.72404 D6 1.82138 0.00000 0.00000 0.00021 0.00021 1.82160 D7 -0.00020 0.00000 0.00000 -0.00047 -0.00047 -0.00067 D8 2.97250 0.00001 0.00000 -0.00068 -0.00068 2.97182 D9 -2.97244 -0.00001 0.00000 -0.00046 -0.00046 -2.97290 D10 0.00025 0.00000 0.00000 -0.00066 -0.00066 -0.00041 D11 -0.56011 0.00001 0.00000 -0.00018 -0.00018 -0.56029 D12 -2.71964 -0.00001 0.00000 -0.00055 -0.00055 -2.72020 D13 1.54748 -0.00001 0.00000 -0.00065 -0.00065 1.54683 D14 2.96586 0.00002 0.00000 0.00027 0.00027 2.96612 D15 0.80632 0.00000 0.00000 -0.00011 -0.00011 0.80622 D16 -1.20974 0.00000 0.00000 -0.00020 -0.00020 -1.20994 D17 1.19584 0.00002 0.00000 0.00041 0.00041 1.19625 D18 -0.96369 0.00000 0.00000 0.00004 0.00004 -0.96365 D19 -2.97976 0.00001 0.00000 -0.00006 -0.00006 -2.97981 D20 1.00512 -0.00001 0.00000 0.00063 0.00063 1.00574 D21 -3.04942 -0.00001 0.00000 0.00028 0.00028 -3.04914 D22 -0.94196 -0.00002 0.00000 0.00030 0.00030 -0.94165 D23 3.12858 -0.00001 0.00000 0.00029 0.00029 3.12886 D24 -0.92597 -0.00001 0.00000 -0.00006 -0.00006 -0.92602 D25 1.18150 -0.00002 0.00000 -0.00003 -0.00003 1.18147 D26 -1.10581 -0.00001 0.00000 0.00060 0.00060 -1.10521 D27 1.12284 0.00000 0.00000 0.00026 0.00026 1.12309 D28 -3.05288 -0.00002 0.00000 0.00028 0.00028 -3.05260 D29 2.95359 0.00001 0.00000 -0.00012 -0.00012 2.95347 D30 -0.01835 0.00000 0.00000 0.00003 0.00003 -0.01833 D31 -0.58783 0.00001 0.00000 -0.00010 -0.00010 -0.58793 D32 2.72341 0.00000 0.00000 0.00005 0.00005 2.72346 D33 1.14985 0.00003 0.00000 -0.00003 -0.00003 1.14983 D34 -1.82209 0.00002 0.00000 0.00013 0.00013 -1.82197 D35 2.72343 0.00001 0.00000 0.00076 0.00076 2.72419 D36 -1.54360 0.00001 0.00000 0.00080 0.00080 -1.54279 D37 0.56357 -0.00001 0.00000 0.00053 0.00053 0.56410 D38 -0.80363 0.00001 0.00000 0.00078 0.00078 -0.80285 D39 1.21253 0.00001 0.00000 0.00082 0.00082 1.21335 D40 -2.96349 -0.00001 0.00000 0.00054 0.00054 -2.96294 D41 0.96689 -0.00001 0.00000 0.00042 0.00042 0.96732 D42 2.98305 -0.00001 0.00000 0.00046 0.00046 2.98352 D43 -1.19297 -0.00003 0.00000 0.00019 0.00019 -1.19278 D44 -1.00307 0.00000 0.00000 0.00080 0.00080 -1.00227 D45 3.05121 0.00001 0.00000 0.00110 0.00110 3.05232 D46 0.94356 0.00002 0.00000 0.00092 0.00092 0.94448 D47 -3.12640 0.00000 0.00000 0.00075 0.00075 -3.12565 D48 0.92788 0.00000 0.00000 0.00106 0.00106 0.92894 D49 -1.17977 0.00002 0.00000 0.00087 0.00087 -1.17890 D50 1.10754 -0.00001 0.00000 0.00074 0.00074 1.10828 D51 -1.12136 -0.00001 0.00000 0.00105 0.00104 -1.12031 D52 3.05418 0.00001 0.00000 0.00086 0.00086 3.05503 D53 -0.00223 0.00000 0.00000 -0.00034 -0.00034 -0.00258 D54 2.15844 0.00002 0.00000 0.00018 0.00018 2.15862 D55 -2.09402 0.00002 0.00000 0.00033 0.00033 -2.09369 D56 -2.16351 -0.00002 0.00000 -0.00049 -0.00049 -2.16400 D57 -0.00284 0.00001 0.00000 0.00004 0.00004 -0.00280 D58 2.02789 0.00001 0.00000 0.00018 0.00018 2.02807 D59 2.08874 -0.00001 0.00000 -0.00046 -0.00046 2.08827 D60 -2.03378 0.00001 0.00000 0.00006 0.00006 -2.03372 D61 -0.00305 0.00001 0.00000 0.00021 0.00021 -0.00284 D62 0.01083 -0.00003 0.00000 -0.00227 -0.00227 0.00855 D63 -3.12210 -0.00003 0.00000 -0.00288 -0.00288 -3.12499 D64 -0.01053 0.00002 0.00000 0.00178 0.00178 -0.00875 D65 3.12310 0.00003 0.00000 0.00176 0.00176 3.12486 D66 -0.00116 0.00000 0.00000 -0.00087 -0.00087 -0.00202 D67 -1.77238 0.00001 0.00000 -0.00122 -0.00122 -1.77361 D68 1.86194 0.00000 0.00000 -0.00030 -0.00030 1.86164 D69 1.77175 -0.00001 0.00000 -0.00121 -0.00121 1.77054 D70 0.00052 -0.00001 0.00000 -0.00157 -0.00157 -0.00105 D71 -2.64834 -0.00002 0.00000 -0.00064 -0.00064 -2.64898 D72 -1.86263 0.00000 0.00000 -0.00136 -0.00136 -1.86398 D73 2.64933 0.00000 0.00000 -0.00171 -0.00171 2.64762 D74 0.00047 -0.00001 0.00000 -0.00079 -0.00079 -0.00032 D75 -1.94898 0.00003 0.00000 -0.00035 -0.00035 -1.94932 D76 1.20268 0.00003 0.00000 -0.00032 -0.00032 1.20236 D77 0.00617 -0.00001 0.00000 -0.00058 -0.00058 0.00559 D78 -3.12536 -0.00001 0.00000 -0.00056 -0.00056 -3.12592 D79 2.68843 0.00000 0.00000 -0.00084 -0.00084 2.68759 D80 -0.44310 0.00000 0.00000 -0.00081 -0.00081 -0.44391 D81 1.94751 0.00001 0.00000 0.00230 0.00230 1.94980 D82 -1.20503 0.00001 0.00000 0.00307 0.00307 -1.20197 D83 -0.00697 0.00002 0.00000 0.00191 0.00191 -0.00505 D84 3.12368 0.00002 0.00000 0.00269 0.00269 3.12636 D85 -2.68942 0.00001 0.00000 0.00292 0.00292 -2.68649 D86 0.44123 0.00001 0.00000 0.00369 0.00369 0.44492 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.005655 0.001800 NO RMS Displacement 0.000891 0.001200 YES Predicted change in Energy=-5.722039D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.603917 2.410699 0.027143 2 6 0 1.818656 2.050659 0.606301 3 6 0 1.104924 4.669420 0.643956 4 6 0 0.236706 3.758674 0.046132 5 1 0 0.028931 1.686334 -0.569576 6 1 0 -0.630192 4.106831 -0.535774 7 1 0 0.936918 5.752077 0.522174 8 1 0 2.221841 1.035973 0.454484 9 6 0 1.918756 4.256727 1.822526 10 1 0 2.832865 4.902798 1.905104 11 1 0 1.303346 4.455981 2.744339 12 6 0 2.320829 2.787956 1.800406 13 1 0 3.437360 2.695581 1.868916 14 1 0 1.902302 2.277956 2.713024 15 8 0 1.918271 3.536476 -2.799881 16 6 0 2.719953 4.452598 -0.777879 17 6 0 3.088986 3.093312 -0.799086 18 1 0 3.249004 5.256249 -0.259494 19 1 0 3.956363 2.652935 -0.300843 20 6 0 2.583242 2.524665 -2.079161 21 8 0 2.630106 1.426429 -2.609718 22 6 0 1.986453 4.724311 -2.045096 23 8 0 1.467876 5.710421 -2.543557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393070 0.000000 3 C 2.394428 2.714543 0.000000 4 C 1.397225 2.394508 1.393074 0.000000 5 H 1.100630 2.172219 3.395471 2.171833 0.000000 6 H 2.171811 3.395444 2.172302 1.100609 2.508863 7 H 3.394223 3.805921 1.102362 2.165773 4.306579 8 H 2.165680 1.102358 3.805961 3.394202 2.506097 9 C 2.891370 2.521103 1.490525 2.496583 3.987544 10 H 3.834776 3.293966 2.151915 3.391879 4.932720 11 H 3.472108 3.259191 2.120504 2.984004 4.503011 12 C 2.496913 1.490527 2.521053 2.891944 3.476087 13 H 3.391414 2.151820 3.291933 3.833653 4.310710 14 H 2.986199 2.120600 3.261281 3.475493 3.825572 15 O 3.314659 3.717480 3.715523 3.313129 3.459319 16 C 3.048774 2.915066 2.162624 2.706851 3.864868 17 C 2.706323 2.162401 2.915988 3.048376 3.375825 18 H 3.895613 3.615426 2.399513 3.377880 4.817604 19 H 3.377151 2.399050 3.617949 3.896010 4.053548 20 C 2.892617 2.832133 3.768390 3.397922 3.083204 21 O 3.468035 3.375040 4.840409 4.268638 3.315998 22 C 3.399762 3.769149 2.830390 2.892629 3.903634 23 O 4.271193 4.841334 3.372782 3.468658 4.707488 6 7 8 9 10 6 H 0.000000 7 H 2.506377 0.000000 8 H 4.306376 4.888481 0.000000 9 C 3.475800 2.211559 3.512357 0.000000 10 H 4.310941 2.495673 4.174923 1.122419 0.000000 11 H 3.823561 2.598490 4.217051 1.126131 1.800942 12 C 3.988195 3.512136 2.211503 1.522971 2.178463 13 H 4.931444 4.172300 2.496479 2.178414 2.288783 14 H 4.506995 4.219159 2.597235 2.169975 2.899738 15 O 3.456320 4.111933 4.115284 4.678185 4.983995 16 C 3.376632 2.560859 3.666083 2.728075 2.722834 17 C 3.863786 3.666900 2.560472 3.097713 3.263814 18 H 4.055323 2.490500 4.401767 2.665223 2.232394 19 H 4.817208 4.404439 2.488704 3.351520 3.345196 20 C 3.900186 4.460215 2.960771 4.320271 4.646740 21 O 4.702695 5.602398 3.115841 5.306731 5.701743 22 C 3.083207 2.957821 4.461742 3.896373 4.043805 23 O 3.317316 3.111649 5.604211 4.623765 4.722927 11 12 13 14 15 11 H 0.000000 12 C 2.169929 0.000000 13 H 2.901619 1.122439 0.000000 14 H 2.259098 1.126116 1.800926 0.000000 15 O 5.653495 4.678138 4.981205 5.654755 0.000000 16 C 3.796421 3.094816 3.256886 4.193332 2.360184 17 C 4.195383 2.727758 2.719888 3.795779 2.360117 18 H 3.667291 3.346216 3.335060 4.418110 3.343955 19 H 4.422964 2.666167 2.231376 3.666493 3.343599 20 C 5.351100 3.897335 4.043024 4.846605 1.409037 21 O 6.293203 4.625862 4.724465 5.439336 2.234988 22 C 4.845341 4.318468 4.641161 5.350836 1.409007 23 O 5.437145 5.304559 5.695441 6.293027 2.234859 16 17 18 19 20 16 C 0.000000 17 C 1.408650 0.000000 18 H 1.092919 2.234964 0.000000 19 H 2.234963 1.092941 2.698020 0.000000 20 C 2.330011 1.489204 3.349026 2.250406 0.000000 21 O 3.538560 2.503489 4.535869 2.931582 1.220577 22 C 1.489191 2.329867 2.250637 3.348666 2.279422 23 O 2.503485 3.538424 2.931831 4.535478 3.407162 21 22 23 21 O 0.000000 22 C 3.407215 0.000000 23 O 4.439341 1.220573 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 0.846876 -0.700514 1.435427 2 6 0 1.304122 -1.357790 0.295445 3 6 0 1.303109 1.356751 0.298413 4 6 0 0.845945 0.696711 1.436835 5 1 0 0.350155 -1.257487 2.244399 6 1 0 0.348161 1.251374 2.246712 7 1 0 1.152311 2.443750 0.194029 8 1 0 1.154302 -2.444728 0.189082 9 6 0 2.402056 0.762286 -0.514356 10 1 0 2.354405 1.147495 -1.567526 11 1 0 3.376252 1.128999 -0.084663 12 6 0 2.401435 -0.760681 -0.517596 13 1 0 2.350517 -1.141280 -1.572310 14 1 0 3.376507 -1.130085 -0.092257 15 8 0 -2.155283 0.000956 0.218074 16 6 0 -0.276958 0.704078 -1.026106 17 6 0 -0.277924 -0.704572 -1.026075 18 1 0 0.143505 1.348466 -1.802280 19 1 0 0.140860 -1.349552 -1.802696 20 6 0 -1.467743 -1.139237 -0.243052 21 8 0 -1.950603 -2.218914 0.058532 22 6 0 -1.466474 1.140184 -0.243449 23 8 0 -1.948319 2.220426 0.057717 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577203 0.8580090 0.6508853 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6111115139 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515045734962E-01 A.U. after 13 cycles Convg = 0.2738D-08 -V/T = 0.9989 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 0.000056510 -0.000033638 -0.000019209 2 6 -0.000015718 0.000019090 -0.000031576 3 6 -0.000003900 -0.000028505 -0.000000920 4 6 0.000040577 0.000046486 0.000011536 5 1 -0.000017805 0.000002151 0.000005691 6 1 -0.000020564 -0.000002573 0.000001646 7 1 -0.000003660 -0.000005050 -0.000000798 8 1 -0.000010396 -0.000012407 0.000017145 9 6 -0.000006568 -0.000001266 0.000003177 10 1 0.000003444 -0.000005847 -0.000007852 11 1 0.000003952 0.000004820 -0.000000047 12 6 -0.000006721 -0.000008832 0.000004196 13 1 -0.000001099 -0.000002273 0.000003108 14 1 -0.000002027 0.000005865 -0.000000349 15 8 -0.000000060 -0.000044771 0.000029409 16 6 0.000022322 -0.000190585 -0.000035459 17 6 -0.000019650 0.000178147 0.000058430 18 1 0.000000456 -0.000007022 -0.000007272 19 1 -0.000003408 0.000009162 0.000005030 20 6 -0.000033364 0.000081911 -0.000027523 21 8 -0.000007526 0.000054671 0.000006063 22 6 0.000018744 -0.000050997 -0.000015024 23 8 0.000006462 -0.000008537 0.000000599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190585 RMS 0.000038919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000184780 RMS 0.000020818 Search for a saddle point. Step number 42 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 17 18 26 27 29 31 32 35 36 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05535 0.00079 0.00343 0.00773 0.00917 Eigenvalues --- 0.01129 0.01315 0.01634 0.02101 0.02344 Eigenvalues --- 0.02549 0.03018 0.03192 0.03655 0.03658 Eigenvalues --- 0.03725 0.03826 0.03907 0.04090 0.04179 Eigenvalues --- 0.04365 0.04530 0.04851 0.05091 0.05819 Eigenvalues --- 0.06232 0.06933 0.07190 0.07373 0.07597 Eigenvalues --- 0.09209 0.10154 0.10544 0.11451 0.12720 Eigenvalues --- 0.14609 0.16112 0.17186 0.18441 0.25003 Eigenvalues --- 0.27114 0.29499 0.30519 0.31608 0.32151 Eigenvalues --- 0.32202 0.32292 0.32326 0.32406 0.32861 Eigenvalues --- 0.33409 0.35563 0.35925 0.37669 0.38219 Eigenvalues --- 0.40616 0.42644 0.46253 0.47843 0.54772 Eigenvalues --- 0.59039 1.11642 1.12929 Eigenvectors required to have negative eigenvalues: R10 R6 D73 D85 D86 1 -0.58372 -0.51142 -0.17187 0.15188 0.14035 D69 R2 D31 D71 D67 1 0.13425 -0.13352 -0.12401 0.12377 -0.12246 RFO step: Lambda0=4.629120053D-09 Lambda=-3.87566014D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00141480 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63252 -0.00004 0.00000 -0.00003 -0.00003 2.63249 R2 2.64037 0.00001 0.00000 0.00002 0.00002 2.64040 R3 2.07989 0.00000 0.00000 0.00002 0.00002 2.07991 R4 2.08315 0.00001 0.00000 0.00000 0.00000 2.08315 R5 2.81669 -0.00001 0.00000 -0.00001 -0.00001 2.81668 R6 4.08634 0.00000 0.00000 0.00010 0.00010 4.08644 R7 2.63253 -0.00004 0.00000 -0.00002 -0.00002 2.63251 R8 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R9 2.81668 -0.00001 0.00000 0.00001 0.00001 2.81669 R10 4.08677 0.00000 0.00000 -0.00052 -0.00052 4.08625 R11 2.07985 0.00001 0.00000 0.00004 0.00004 2.07989 R12 2.12106 0.00000 0.00000 0.00003 0.00003 2.12109 R13 2.12808 0.00000 0.00000 -0.00003 -0.00003 2.12805 R14 2.87800 -0.00001 0.00000 -0.00003 -0.00003 2.87797 R15 2.12110 0.00000 0.00000 -0.00001 -0.00001 2.12109 R16 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R17 2.66269 -0.00009 0.00000 -0.00009 -0.00008 2.66261 R18 2.66264 -0.00006 0.00000 -0.00007 -0.00007 2.66257 R19 2.66196 -0.00018 0.00000 -0.00020 -0.00020 2.66176 R20 2.06532 -0.00001 0.00000 0.00001 0.00001 2.06533 R21 2.81416 0.00000 0.00000 0.00009 0.00009 2.81426 R22 2.06536 0.00000 0.00000 -0.00003 -0.00003 2.06533 R23 2.81419 0.00000 0.00000 0.00000 0.00000 2.81419 R24 2.30656 -0.00005 0.00000 -0.00001 -0.00001 2.30655 R25 2.30655 -0.00001 0.00000 0.00000 0.00000 2.30654 A1 2.06333 -0.00001 0.00000 -0.00006 -0.00006 2.06327 A2 2.10696 0.00002 0.00000 0.00017 0.00017 2.10713 A3 2.10019 -0.00001 0.00000 -0.00009 -0.00009 2.10010 A4 2.09390 -0.00001 0.00000 0.00010 0.00010 2.09399 A5 2.09324 0.00001 0.00000 -0.00022 -0.00022 2.09302 A6 1.68851 -0.00001 0.00000 0.00021 0.00021 1.68872 A7 2.02909 -0.00001 0.00000 0.00002 0.00002 2.02912 A8 1.71071 0.00002 0.00000 -0.00001 -0.00001 1.71070 A9 1.65513 -0.00001 0.00000 0.00005 0.00005 1.65518 A10 2.09403 -0.00001 0.00000 -0.00008 -0.00008 2.09395 A11 2.09278 0.00001 0.00000 0.00022 0.00022 2.09300 A12 1.68881 -0.00001 0.00000 -0.00023 -0.00023 1.68858 A13 2.02917 0.00000 0.00000 -0.00010 -0.00010 2.02907 A14 1.71090 0.00001 0.00000 0.00015 0.00015 1.71105 A15 1.65524 0.00000 0.00000 -0.00001 -0.00001 1.65523 A16 2.06322 0.00000 0.00000 0.00004 0.00004 2.06325 A17 2.10018 -0.00001 0.00000 -0.00003 -0.00003 2.10015 A18 2.10712 0.00001 0.00000 0.00001 0.00001 2.10713 A19 1.92141 0.00000 0.00000 -0.00011 -0.00011 1.92130 A20 1.87536 0.00000 0.00000 0.00011 0.00011 1.87547 A21 1.98197 -0.00001 0.00000 0.00001 0.00001 1.98199 A22 1.85771 0.00000 0.00000 -0.00001 -0.00001 1.85769 A23 1.91897 0.00000 0.00000 -0.00008 -0.00008 1.91889 A24 1.90372 0.00001 0.00000 0.00009 0.00009 1.90380 A25 1.98203 -0.00001 0.00000 -0.00003 -0.00003 1.98200 A26 1.92125 0.00000 0.00000 0.00002 0.00002 1.92127 A27 1.87550 0.00001 0.00000 -0.00001 -0.00001 1.87548 A28 1.91888 0.00000 0.00000 0.00001 0.00001 1.91889 A29 1.90379 0.00000 0.00000 0.00001 0.00001 1.90380 A30 1.85768 0.00000 0.00000 0.00001 0.00001 1.85769 A31 1.88444 -0.00005 0.00000 -0.00009 -0.00009 1.88436 A32 1.87788 0.00001 0.00000 -0.00013 -0.00013 1.87776 A33 1.54673 0.00000 0.00000 -0.00013 -0.00013 1.54660 A34 1.74501 -0.00001 0.00000 0.00055 0.00055 1.74557 A35 2.20171 -0.00001 0.00000 0.00004 0.00004 2.20175 A36 1.86742 0.00001 0.00000 -0.00001 -0.00001 1.86741 A37 2.10352 0.00000 0.00000 -0.00016 -0.00016 2.10335 A38 1.87716 0.00003 0.00000 0.00020 0.00020 1.87735 A39 1.54645 0.00000 0.00000 0.00020 0.00020 1.54665 A40 1.74673 -0.00001 0.00000 -0.00093 -0.00092 1.74581 A41 2.20167 0.00000 0.00000 0.00011 0.00011 2.20178 A42 1.86757 -0.00002 0.00000 -0.00002 -0.00002 1.86755 A43 2.10310 0.00002 0.00000 0.00014 0.00014 2.10323 A44 1.90259 0.00005 0.00000 0.00008 0.00008 1.90267 A45 2.02851 -0.00004 0.00000 -0.00006 -0.00006 2.02844 A46 2.35205 0.00000 0.00000 -0.00002 -0.00002 2.35203 A47 1.90271 0.00002 0.00000 0.00003 0.00003 1.90274 A48 2.02836 -0.00001 0.00000 0.00003 0.00003 2.02839 A49 2.35207 -0.00001 0.00000 -0.00006 -0.00006 2.35201 D1 -2.95313 -0.00001 0.00000 -0.00005 -0.00005 -2.95318 D2 0.58760 0.00000 0.00000 0.00023 0.00023 0.58783 D3 -1.14995 0.00001 0.00000 0.00010 0.00010 -1.14985 D4 0.01841 0.00000 0.00000 0.00004 0.00004 0.01845 D5 -2.72404 0.00000 0.00000 0.00031 0.00031 -2.72372 D6 1.82160 0.00002 0.00000 0.00018 0.00018 1.82178 D7 -0.00067 0.00001 0.00000 0.00058 0.00058 -0.00009 D8 2.97182 0.00001 0.00000 0.00068 0.00068 2.97251 D9 -2.97290 0.00000 0.00000 0.00047 0.00047 -2.97243 D10 -0.00041 0.00000 0.00000 0.00057 0.00057 0.00017 D11 -0.56029 0.00000 0.00000 -0.00183 -0.00183 -0.56212 D12 -2.72020 0.00000 0.00000 -0.00183 -0.00183 -2.72203 D13 1.54683 0.00000 0.00000 -0.00185 -0.00185 1.54498 D14 2.96612 0.00000 0.00000 -0.00158 -0.00158 2.96454 D15 0.80622 0.00001 0.00000 -0.00159 -0.00159 0.80463 D16 -1.20994 0.00000 0.00000 -0.00160 -0.00160 -1.21155 D17 1.19625 -0.00002 0.00000 -0.00160 -0.00160 1.19466 D18 -0.96365 -0.00002 0.00000 -0.00160 -0.00160 -0.96525 D19 -2.97981 -0.00002 0.00000 -0.00162 -0.00162 -2.98143 D20 1.00574 0.00000 0.00000 -0.00179 -0.00179 1.00395 D21 -3.04914 0.00000 0.00000 -0.00156 -0.00156 -3.05070 D22 -0.94165 0.00001 0.00000 -0.00145 -0.00145 -0.94310 D23 3.12886 -0.00001 0.00000 -0.00164 -0.00164 3.12722 D24 -0.92602 0.00000 0.00000 -0.00141 -0.00141 -0.92743 D25 1.18147 0.00001 0.00000 -0.00130 -0.00130 1.18017 D26 -1.10521 -0.00001 0.00000 -0.00161 -0.00161 -1.10682 D27 1.12309 -0.00001 0.00000 -0.00138 -0.00138 1.12171 D28 -3.05260 0.00000 0.00000 -0.00127 -0.00127 -3.05387 D29 2.95347 -0.00001 0.00000 0.00005 0.00005 2.95352 D30 -0.01833 -0.00001 0.00000 -0.00004 -0.00004 -0.01837 D31 -0.58793 -0.00001 0.00000 0.00015 0.00015 -0.58778 D32 2.72346 0.00000 0.00000 0.00005 0.00005 2.72351 D33 1.14983 -0.00001 0.00000 0.00004 0.00004 1.14987 D34 -1.82197 -0.00001 0.00000 -0.00006 -0.00006 -1.82203 D35 2.72419 -0.00001 0.00000 -0.00193 -0.00193 2.72227 D36 -1.54279 0.00000 0.00000 -0.00194 -0.00194 -1.54473 D37 0.56410 0.00000 0.00000 -0.00175 -0.00175 0.56235 D38 -0.80285 -0.00001 0.00000 -0.00183 -0.00183 -0.80468 D39 1.21335 0.00000 0.00000 -0.00185 -0.00185 1.21150 D40 -2.96294 0.00000 0.00000 -0.00165 -0.00165 -2.96460 D41 0.96732 0.00000 0.00000 -0.00169 -0.00169 0.96562 D42 2.98352 0.00000 0.00000 -0.00170 -0.00170 2.98181 D43 -1.19278 0.00001 0.00000 -0.00151 -0.00151 -1.19429 D44 -1.00227 -0.00002 0.00000 -0.00181 -0.00181 -1.00408 D45 3.05232 -0.00001 0.00000 -0.00178 -0.00178 3.05054 D46 0.94448 0.00000 0.00000 -0.00163 -0.00163 0.94285 D47 -3.12565 -0.00001 0.00000 -0.00170 -0.00170 -3.12735 D48 0.92894 0.00000 0.00000 -0.00168 -0.00168 0.92726 D49 -1.17890 0.00000 0.00000 -0.00153 -0.00153 -1.18043 D50 1.10828 -0.00001 0.00000 -0.00162 -0.00162 1.10666 D51 -1.12031 0.00000 0.00000 -0.00159 -0.00160 -1.12191 D52 3.05503 0.00001 0.00000 -0.00145 -0.00145 3.05359 D53 -0.00258 0.00000 0.00000 0.00241 0.00241 -0.00017 D54 2.15862 0.00000 0.00000 0.00242 0.00242 2.16104 D55 -2.09369 0.00000 0.00000 0.00244 0.00244 -2.09125 D56 -2.16400 0.00001 0.00000 0.00260 0.00260 -2.16139 D57 -0.00280 0.00000 0.00000 0.00261 0.00261 -0.00019 D58 2.02807 0.00000 0.00000 0.00264 0.00264 2.03071 D59 2.08827 0.00001 0.00000 0.00262 0.00262 2.09089 D60 -2.03372 0.00000 0.00000 0.00263 0.00263 -2.03109 D61 -0.00284 0.00000 0.00000 0.00265 0.00265 -0.00020 D62 0.00855 0.00001 0.00000 0.00093 0.00093 0.00948 D63 -3.12499 0.00001 0.00000 0.00109 0.00109 -3.12389 D64 -0.00875 -0.00001 0.00000 -0.00059 -0.00059 -0.00934 D65 3.12486 -0.00001 0.00000 -0.00062 -0.00062 3.12424 D66 -0.00202 0.00001 0.00000 0.00209 0.00209 0.00007 D67 -1.77361 0.00000 0.00000 0.00161 0.00161 -1.77199 D68 1.86164 0.00000 0.00000 0.00112 0.00112 1.86276 D69 1.77054 0.00001 0.00000 0.00184 0.00184 1.77238 D70 -0.00105 0.00000 0.00000 0.00137 0.00137 0.00032 D71 -2.64898 0.00000 0.00000 0.00087 0.00087 -2.64811 D72 -1.86398 0.00001 0.00000 0.00152 0.00152 -1.86246 D73 2.64762 0.00000 0.00000 0.00105 0.00105 2.64866 D74 -0.00032 0.00000 0.00000 0.00055 0.00055 0.00023 D75 -1.94932 0.00000 0.00000 -0.00008 -0.00008 -1.94940 D76 1.20236 -0.00001 0.00000 -0.00003 -0.00003 1.20232 D77 0.00559 0.00001 0.00000 0.00000 0.00000 0.00559 D78 -3.12592 0.00000 0.00000 0.00005 0.00005 -3.12587 D79 2.68759 0.00000 0.00000 -0.00023 -0.00023 2.68737 D80 -0.44391 0.00000 0.00000 -0.00018 -0.00018 -0.44410 D81 1.94980 0.00001 0.00000 -0.00110 -0.00110 1.94871 D82 -1.20197 0.00001 0.00000 -0.00130 -0.00130 -1.20326 D83 -0.00505 -0.00001 0.00000 -0.00093 -0.00093 -0.00598 D84 3.12636 -0.00001 0.00000 -0.00113 -0.00113 3.12523 D85 -2.68649 0.00000 0.00000 -0.00139 -0.00139 -2.68788 D86 0.44492 0.00000 0.00000 -0.00159 -0.00159 0.44333 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.006160 0.001800 NO RMS Displacement 0.001415 0.001200 NO Predicted change in Energy=-1.914654D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.603774 2.411275 0.026512 2 6 0 1.818386 2.050711 0.605577 3 6 0 1.105280 4.669588 0.644515 4 6 0 0.236736 3.759294 0.046500 5 1 0 0.028649 1.687499 -0.570806 6 1 0 -0.630442 4.107886 -0.534769 7 1 0 0.937222 5.752324 0.523455 8 1 0 2.221582 1.036122 0.453156 9 6 0 1.919839 4.256348 1.822395 10 1 0 2.834928 4.901238 1.903524 11 1 0 1.305841 4.456913 2.744849 12 6 0 2.320026 2.787072 1.800478 13 1 0 3.436343 2.693224 1.870390 14 1 0 1.899657 2.277416 2.712444 15 8 0 1.917835 3.534947 -2.799433 16 6 0 2.719191 4.453243 -0.778245 17 6 0 3.089397 3.094370 -0.798525 18 1 0 3.247770 5.257829 -0.260816 19 1 0 3.956721 2.654884 -0.299444 20 6 0 2.584535 2.524544 -2.078423 21 8 0 2.633366 1.426291 -2.608754 22 6 0 1.985144 4.723361 -2.045546 23 8 0 1.465633 5.708680 -2.544593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393055 0.000000 3 C 2.394455 2.714508 0.000000 4 C 1.397238 2.394460 1.393064 0.000000 5 H 1.100641 2.172316 3.395438 2.171797 0.000000 6 H 2.171823 3.395455 2.172315 1.100630 2.508779 7 H 3.394223 3.805934 1.102368 2.165718 4.306474 8 H 2.165726 1.102357 3.805893 3.394208 2.506341 9 C 2.891629 2.521066 1.490529 2.496738 3.987856 10 H 3.834207 3.292951 2.151847 3.391633 4.932102 11 H 3.473743 3.260214 2.120580 2.985087 4.504936 12 C 2.496738 1.490523 2.521056 2.891670 3.475984 13 H 3.391582 2.151827 3.292816 3.834132 4.310836 14 H 2.985207 2.120587 3.260345 3.473978 3.824710 15 O 3.312908 3.715769 3.715970 3.312969 3.456713 16 C 3.048320 2.915231 2.162350 2.706354 3.864115 17 C 2.706589 2.162451 2.915543 3.048584 3.376288 18 H 3.895657 3.616543 2.399149 3.377333 4.817270 19 H 3.377550 2.399284 3.616740 3.895856 4.054531 20 C 2.892576 2.831141 3.768793 3.398833 3.083197 21 O 3.469015 3.374318 4.841259 4.270494 3.317531 22 C 3.398139 3.768198 2.830809 2.891888 3.901178 23 O 4.269223 4.840324 3.373421 3.467572 4.704323 6 7 8 9 10 6 H 0.000000 7 H 2.506308 0.000000 8 H 4.306480 4.888464 0.000000 9 C 3.475945 2.211499 3.512224 0.000000 10 H 4.310855 2.496043 4.173593 1.122432 0.000000 11 H 3.824514 2.597800 4.218086 1.126117 1.800933 12 C 3.987880 3.512215 2.211514 1.522958 2.178403 13 H 4.932018 4.173480 2.496034 2.178404 2.288695 14 H 4.505154 4.218168 2.597851 2.169968 2.900607 15 O 3.456975 4.113386 4.112873 4.677790 4.982531 16 C 3.376180 2.560751 3.666153 2.727831 2.721393 17 C 3.864451 3.666634 2.560507 3.096334 3.260459 18 H 4.054374 2.489626 4.402911 2.665733 2.232031 19 H 4.817536 4.403257 2.489478 3.348997 3.340299 20 C 3.902040 4.461163 2.959058 4.319415 4.644058 21 O 4.705827 5.603767 3.114015 5.305981 5.698819 22 C 3.082620 2.959167 4.460397 3.896580 4.043380 23 O 3.315941 3.113525 5.602745 4.624517 4.723629 11 12 13 14 15 11 H 0.000000 12 C 2.169971 0.000000 13 H 2.900744 1.122435 0.000000 14 H 2.259175 1.126117 1.800932 0.000000 15 O 5.653638 4.677634 4.982129 5.653538 0.000000 16 C 3.796019 3.096009 3.259945 4.194134 2.360220 17 C 4.194412 2.727853 2.721103 3.796024 2.360147 18 H 3.666957 3.348773 3.339880 4.420468 3.343894 19 H 4.420655 2.665693 2.231690 3.666805 3.343877 20 C 5.350987 3.896763 4.043161 4.845878 1.408992 21 O 6.293494 4.625067 4.723624 5.438556 2.234899 22 C 4.845650 4.318942 4.643489 5.350553 1.408973 23 O 5.437890 5.305226 5.698135 6.292724 2.234848 16 17 18 19 20 16 C 0.000000 17 C 1.408545 0.000000 18 H 1.092926 2.234898 0.000000 19 H 2.234911 1.092924 2.698042 0.000000 20 C 2.329909 1.489203 3.348795 2.250477 0.000000 21 O 3.538442 2.503474 4.535526 2.931488 1.220572 22 C 1.489241 2.329816 2.250587 3.348818 2.279287 23 O 2.503500 3.538357 2.931709 4.535624 3.407048 21 22 23 21 O 0.000000 22 C 3.407061 0.000000 23 O 4.439209 1.220571 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 0.845934 -0.698243 1.436351 2 6 0 1.303025 -1.357454 0.297443 3 6 0 1.303918 1.357054 0.296429 4 6 0 0.846338 0.698994 1.435817 5 1 0 0.348411 -1.253537 2.245999 6 1 0 0.349290 1.255242 2.245088 7 1 0 1.154127 2.444068 0.190699 8 1 0 1.152325 -2.444396 0.192387 9 6 0 2.402021 0.760617 -0.516042 10 1 0 2.353043 1.143179 -1.570130 11 1 0 3.376707 1.128486 -0.088491 12 6 0 2.401437 -0.762341 -0.515572 13 1 0 2.351967 -1.145515 -1.569417 14 1 0 3.375925 -1.130689 -0.087984 15 8 0 -2.154768 0.000633 0.218682 16 6 0 -0.277051 0.703971 -1.026362 17 6 0 -0.277611 -0.704574 -1.026012 18 1 0 0.142689 1.348347 -1.802948 19 1 0 0.141853 -1.349694 -1.802125 20 6 0 -1.467462 -1.139374 -0.243113 21 8 0 -1.950612 -2.219100 0.057806 22 6 0 -1.466455 1.139913 -0.243348 23 8 0 -1.948482 2.220108 0.057684 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577738 0.8580976 0.6509492 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6216154543 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515047623278E-01 A.U. after 11 cycles Convg = 0.5739D-08 -V/T = 0.9989 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 0.000023688 -0.000015145 -0.000025552 2 6 -0.000005108 0.000004200 -0.000011001 3 6 -0.000009222 -0.000010334 0.000001898 4 6 0.000010400 0.000017237 0.000006980 5 1 -0.000005358 0.000000447 0.000013457 6 1 -0.000004313 -0.000003173 0.000002578 7 1 -0.000003600 -0.000003259 -0.000000033 8 1 -0.000012373 -0.000011738 0.000011922 9 6 0.000000241 0.000006801 0.000000890 10 1 -0.000000221 -0.000000276 -0.000000145 11 1 -0.000000319 -0.000002450 -0.000000366 12 6 0.000006450 -0.000008837 0.000005969 13 1 -0.000000613 0.000000623 0.000002817 14 1 -0.000002038 0.000001622 -0.000000878 15 8 0.000012688 -0.000009974 0.000006381 16 6 0.000009296 -0.000070572 -0.000028599 17 6 -0.000017782 0.000065547 0.000025089 18 1 0.000004929 -0.000003351 -0.000003867 19 1 0.000007015 0.000009357 -0.000000491 20 6 -0.000010342 0.000032148 -0.000011191 21 8 -0.000014149 0.000016514 0.000007329 22 6 0.000009196 -0.000010010 -0.000003105 23 8 0.000001534 -0.000005379 -0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070572 RMS 0.000015612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065734 RMS 0.000008108 Search for a saddle point. Step number 43 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 17 18 26 27 29 31 32 35 36 38 39 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.05626 0.00124 0.00422 0.00679 0.00930 Eigenvalues --- 0.01130 0.01323 0.01640 0.02078 0.02337 Eigenvalues --- 0.02544 0.03019 0.03150 0.03636 0.03658 Eigenvalues --- 0.03716 0.03823 0.03910 0.04094 0.04174 Eigenvalues --- 0.04365 0.04533 0.04803 0.05072 0.05836 Eigenvalues --- 0.06217 0.06939 0.07191 0.07370 0.07588 Eigenvalues --- 0.09208 0.10155 0.10557 0.11451 0.12715 Eigenvalues --- 0.14602 0.16097 0.17168 0.18431 0.25030 Eigenvalues --- 0.27112 0.29502 0.30514 0.31615 0.32153 Eigenvalues --- 0.32202 0.32295 0.32326 0.32404 0.32861 Eigenvalues --- 0.33415 0.35602 0.35923 0.37682 0.38310 Eigenvalues --- 0.40599 0.42644 0.46307 0.47978 0.54795 Eigenvalues --- 0.59122 1.11645 1.12935 Eigenvectors required to have negative eigenvalues: R10 R6 D73 D85 D86 1 -0.58298 -0.51604 -0.17172 0.15093 0.13698 D69 R2 D71 D31 D67 1 0.13407 -0.13407 0.12493 -0.12418 -0.12253 RFO step: Lambda0=2.363769940D-09 Lambda=-8.82172823D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020617 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63249 -0.00002 0.00000 0.00002 0.00002 2.63251 R2 2.64040 0.00000 0.00000 0.00003 0.00003 2.64042 R3 2.07991 0.00000 0.00000 0.00000 0.00000 2.07991 R4 2.08315 0.00000 0.00000 0.00001 0.00001 2.08316 R5 2.81668 0.00000 0.00000 0.00000 0.00000 2.81668 R6 4.08644 0.00001 0.00000 -0.00005 -0.00005 4.08640 R7 2.63251 -0.00001 0.00000 -0.00004 -0.00004 2.63247 R8 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R9 2.81669 0.00000 0.00000 -0.00001 -0.00001 2.81668 R10 4.08625 0.00001 0.00000 0.00015 0.00015 4.08640 R11 2.07989 0.00000 0.00000 0.00002 0.00002 2.07991 R12 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 R13 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R14 2.87797 0.00000 0.00000 0.00001 0.00001 2.87798 R15 2.12109 0.00000 0.00000 -0.00001 -0.00001 2.12109 R16 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R17 2.66261 -0.00003 0.00000 -0.00010 -0.00010 2.66251 R18 2.66257 -0.00002 0.00000 -0.00004 -0.00004 2.66253 R19 2.66176 -0.00007 0.00000 -0.00021 -0.00021 2.66156 R20 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.81426 0.00000 0.00000 -0.00002 -0.00002 2.81424 R22 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R23 2.81419 0.00000 0.00000 0.00003 0.00003 2.81422 R24 2.30655 -0.00002 0.00000 -0.00001 -0.00001 2.30653 R25 2.30654 0.00000 0.00000 -0.00001 -0.00001 2.30654 A1 2.06327 0.00000 0.00000 -0.00001 -0.00001 2.06326 A2 2.10713 0.00000 0.00000 0.00007 0.00007 2.10720 A3 2.10010 0.00000 0.00000 -0.00002 -0.00002 2.10008 A4 2.09399 0.00000 0.00000 -0.00006 -0.00006 2.09394 A5 2.09302 0.00001 0.00000 -0.00001 -0.00001 2.09301 A6 1.68872 -0.00001 0.00000 -0.00012 -0.00012 1.68860 A7 2.02912 0.00000 0.00000 -0.00003 -0.00003 2.02909 A8 1.71070 0.00001 0.00000 0.00032 0.00032 1.71101 A9 1.65518 0.00000 0.00000 0.00006 0.00006 1.65524 A10 2.09395 0.00000 0.00000 -0.00004 -0.00004 2.09391 A11 2.09300 0.00000 0.00000 0.00003 0.00003 2.09303 A12 1.68858 0.00000 0.00000 -0.00003 -0.00003 1.68855 A13 2.02907 0.00000 0.00000 -0.00001 -0.00001 2.02906 A14 1.71105 0.00000 0.00000 0.00009 0.00009 1.71114 A15 1.65523 0.00000 0.00000 0.00000 0.00000 1.65523 A16 2.06325 0.00000 0.00000 0.00001 0.00001 2.06326 A17 2.10015 0.00000 0.00000 -0.00007 -0.00007 2.10008 A18 2.10713 0.00000 0.00000 0.00008 0.00008 2.10720 A19 1.92130 0.00000 0.00000 0.00001 0.00001 1.92131 A20 1.87547 0.00000 0.00000 -0.00001 -0.00001 1.87546 A21 1.98199 0.00000 0.00000 0.00001 0.00001 1.98200 A22 1.85769 0.00000 0.00000 0.00001 0.00001 1.85770 A23 1.91889 0.00000 0.00000 0.00000 0.00000 1.91889 A24 1.90380 0.00000 0.00000 -0.00002 -0.00002 1.90379 A25 1.98200 -0.00001 0.00000 0.00000 0.00000 1.98200 A26 1.92127 0.00000 0.00000 0.00003 0.00003 1.92130 A27 1.87548 0.00000 0.00000 -0.00002 -0.00002 1.87547 A28 1.91889 0.00000 0.00000 0.00000 0.00000 1.91889 A29 1.90380 0.00000 0.00000 -0.00003 -0.00003 1.90377 A30 1.85769 0.00000 0.00000 0.00002 0.00002 1.85771 A31 1.88436 -0.00002 0.00000 -0.00005 -0.00005 1.88431 A32 1.87776 0.00000 0.00000 -0.00013 -0.00013 1.87763 A33 1.54660 0.00001 0.00000 0.00002 0.00002 1.54663 A34 1.74557 0.00000 0.00000 0.00013 0.00013 1.74570 A35 2.20175 0.00000 0.00000 -0.00004 -0.00004 2.20172 A36 1.86741 0.00001 0.00000 0.00007 0.00007 1.86747 A37 2.10335 0.00000 0.00000 -0.00004 -0.00004 2.10331 A38 1.87735 0.00002 0.00000 0.00018 0.00018 1.87754 A39 1.54665 0.00000 0.00000 0.00001 0.00001 1.54666 A40 1.74581 -0.00001 0.00000 -0.00006 -0.00006 1.74574 A41 2.20178 0.00000 0.00000 -0.00005 -0.00005 2.20173 A42 1.86755 -0.00001 0.00000 -0.00006 -0.00006 1.86749 A43 2.10323 0.00001 0.00000 0.00005 0.00005 2.10328 A44 1.90267 0.00002 0.00000 0.00006 0.00006 1.90273 A45 2.02844 -0.00002 0.00000 -0.00010 -0.00010 2.02834 A46 2.35203 0.00000 0.00000 0.00004 0.00004 2.35207 A47 1.90274 0.00000 0.00000 -0.00001 -0.00001 1.90273 A48 2.02839 0.00000 0.00000 -0.00002 -0.00002 2.02837 A49 2.35201 0.00000 0.00000 0.00004 0.00004 2.35205 D1 -2.95318 -0.00001 0.00000 -0.00029 -0.00029 -2.95346 D2 0.58783 0.00000 0.00000 0.00000 0.00000 0.58783 D3 -1.14985 0.00001 0.00000 0.00000 0.00000 -1.14985 D4 0.01845 0.00000 0.00000 -0.00002 -0.00002 0.01843 D5 -2.72372 0.00001 0.00000 0.00027 0.00027 -2.72346 D6 1.82178 0.00001 0.00000 0.00027 0.00027 1.82205 D7 -0.00009 0.00000 0.00000 0.00002 0.00002 -0.00007 D8 2.97251 0.00001 0.00000 0.00011 0.00011 2.97261 D9 -2.97243 0.00000 0.00000 -0.00026 -0.00026 -2.97269 D10 0.00017 0.00000 0.00000 -0.00016 -0.00016 0.00000 D11 -0.56212 0.00000 0.00000 -0.00008 -0.00008 -0.56220 D12 -2.72203 0.00000 0.00000 -0.00011 -0.00011 -2.72214 D13 1.54498 0.00000 0.00000 -0.00014 -0.00014 1.54484 D14 2.96454 0.00001 0.00000 0.00020 0.00020 2.96474 D15 0.80463 0.00001 0.00000 0.00017 0.00017 0.80480 D16 -1.21155 0.00000 0.00000 0.00015 0.00015 -1.21140 D17 1.19466 -0.00001 0.00000 -0.00019 -0.00019 1.19447 D18 -0.96525 -0.00001 0.00000 -0.00021 -0.00021 -0.96547 D19 -2.98143 -0.00001 0.00000 -0.00024 -0.00024 -2.98167 D20 1.00395 0.00000 0.00000 0.00008 0.00008 1.00403 D21 -3.05070 0.00000 0.00000 0.00007 0.00007 -3.05063 D22 -0.94310 0.00001 0.00000 0.00011 0.00011 -0.94299 D23 3.12722 0.00000 0.00000 0.00006 0.00006 3.12729 D24 -0.92743 0.00000 0.00000 0.00005 0.00005 -0.92738 D25 1.18017 0.00001 0.00000 0.00010 0.00010 1.18027 D26 -1.10682 -0.00001 0.00000 0.00010 0.00010 -1.10672 D27 1.12171 0.00000 0.00000 0.00009 0.00009 1.12180 D28 -3.05387 0.00000 0.00000 0.00013 0.00013 -3.05374 D29 2.95352 0.00000 0.00000 0.00011 0.00011 2.95363 D30 -0.01837 0.00000 0.00000 0.00003 0.00003 -0.01834 D31 -0.58778 0.00000 0.00000 0.00005 0.00005 -0.58774 D32 2.72351 0.00000 0.00000 -0.00003 -0.00003 2.72348 D33 1.14987 0.00000 0.00000 0.00004 0.00004 1.14990 D34 -1.82203 0.00000 0.00000 -0.00004 -0.00004 -1.82207 D35 2.72227 0.00000 0.00000 -0.00011 -0.00011 2.72215 D36 -1.54473 0.00000 0.00000 -0.00011 -0.00011 -1.54484 D37 0.56235 0.00000 0.00000 -0.00013 -0.00013 0.56222 D38 -0.80468 0.00000 0.00000 -0.00018 -0.00018 -0.80487 D39 1.21150 0.00000 0.00000 -0.00018 -0.00018 1.21133 D40 -2.96460 0.00000 0.00000 -0.00020 -0.00020 -2.96480 D41 0.96562 0.00000 0.00000 -0.00009 -0.00009 0.96554 D42 2.98181 0.00000 0.00000 -0.00008 -0.00008 2.98173 D43 -1.19429 0.00000 0.00000 -0.00010 -0.00010 -1.19439 D44 -1.00408 0.00000 0.00000 0.00003 0.00003 -1.00405 D45 3.05054 0.00000 0.00000 0.00009 0.00009 3.05063 D46 0.94285 0.00000 0.00000 0.00012 0.00012 0.94297 D47 -3.12735 0.00000 0.00000 0.00006 0.00006 -3.12729 D48 0.92726 0.00000 0.00000 0.00012 0.00012 0.92738 D49 -1.18043 0.00001 0.00000 0.00015 0.00015 -1.18028 D50 1.10666 0.00000 0.00000 0.00006 0.00006 1.10672 D51 -1.12191 0.00000 0.00000 0.00011 0.00011 -1.12180 D52 3.05359 0.00001 0.00000 0.00014 0.00014 3.05373 D53 -0.00017 0.00000 0.00000 0.00014 0.00014 -0.00003 D54 2.16104 0.00000 0.00000 0.00018 0.00018 2.16122 D55 -2.09125 0.00000 0.00000 0.00018 0.00018 -2.09107 D56 -2.16139 0.00000 0.00000 0.00012 0.00012 -2.16127 D57 -0.00019 0.00000 0.00000 0.00016 0.00016 -0.00003 D58 2.03071 0.00000 0.00000 0.00016 0.00016 2.03087 D59 2.09089 0.00000 0.00000 0.00012 0.00012 2.09101 D60 -2.03109 0.00000 0.00000 0.00016 0.00016 -2.03093 D61 -0.00020 0.00000 0.00000 0.00017 0.00017 -0.00003 D62 0.00948 0.00000 0.00000 -0.00053 -0.00053 0.00896 D63 -3.12389 0.00000 0.00000 -0.00075 -0.00075 -3.12464 D64 -0.00934 0.00000 0.00000 0.00039 0.00039 -0.00894 D65 3.12424 0.00000 0.00000 0.00042 0.00042 3.12465 D66 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D67 -1.77199 0.00000 0.00000 -0.00021 -0.00021 -1.77220 D68 1.86276 0.00000 0.00000 -0.00009 -0.00009 1.86267 D69 1.77238 0.00000 0.00000 -0.00016 -0.00016 1.77222 D70 0.00032 0.00000 0.00000 -0.00030 -0.00030 0.00002 D71 -2.64811 0.00000 0.00000 -0.00019 -0.00019 -2.64830 D72 -1.86246 0.00000 0.00000 -0.00019 -0.00019 -1.86265 D73 2.64866 0.00000 0.00000 -0.00033 -0.00033 2.64833 D74 0.00023 0.00000 0.00000 -0.00021 -0.00021 0.00002 D75 -1.94940 0.00000 0.00000 -0.00003 -0.00003 -1.94943 D76 1.20232 0.00000 0.00000 -0.00006 -0.00006 1.20226 D77 0.00559 0.00000 0.00000 -0.00010 -0.00010 0.00549 D78 -3.12587 0.00000 0.00000 -0.00013 -0.00013 -3.12600 D79 2.68737 0.00000 0.00000 -0.00013 -0.00013 2.68724 D80 -0.44410 0.00000 0.00000 -0.00016 -0.00016 -0.44425 D81 1.94871 0.00001 0.00000 0.00062 0.00062 1.94933 D82 -1.20326 0.00001 0.00000 0.00090 0.00090 -1.20237 D83 -0.00598 0.00000 0.00000 0.00046 0.00046 -0.00552 D84 3.12523 0.00000 0.00000 0.00074 0.00074 3.12597 D85 -2.68788 0.00001 0.00000 0.00060 0.00060 -2.68728 D86 0.44333 0.00001 0.00000 0.00088 0.00088 0.44421 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001707 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in Energy=-4.292762D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3972 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1024 -DE/DX = 0.0 ! ! R5 R(2,12) 1.4905 -DE/DX = 0.0 ! ! R6 R(2,17) 2.1625 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3931 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1024 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4905 -DE/DX = 0.0 ! ! R10 R(3,16) 2.1624 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1006 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1224 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1261 -DE/DX = 0.0 ! ! R14 R(9,12) 1.523 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1224 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1261 -DE/DX = 0.0 ! ! R17 R(15,20) 1.409 -DE/DX = 0.0 ! ! R18 R(15,22) 1.409 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4085 -DE/DX = -0.0001 ! ! R20 R(16,18) 1.0929 -DE/DX = 0.0 ! ! R21 R(16,22) 1.4892 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0929 -DE/DX = 0.0 ! ! R23 R(17,20) 1.4892 -DE/DX = 0.0 ! ! R24 R(20,21) 1.2206 -DE/DX = 0.0 ! ! R25 R(22,23) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.2165 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7296 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3267 -DE/DX = 0.0 ! ! A4 A(1,2,8) 119.977 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.9213 -DE/DX = 0.0 ! ! A6 A(1,2,17) 96.7565 -DE/DX = 0.0 ! ! A7 A(8,2,12) 116.2598 -DE/DX = 0.0 ! ! A8 A(8,2,17) 98.0156 -DE/DX = 0.0 ! ! A9 A(12,2,17) 94.8349 -DE/DX = 0.0 ! ! A10 A(4,3,7) 119.9746 -DE/DX = 0.0 ! ! A11 A(4,3,9) 119.9203 -DE/DX = 0.0 ! ! A12 A(4,3,16) 96.7486 -DE/DX = 0.0 ! ! A13 A(7,3,9) 116.2573 -DE/DX = 0.0 ! ! A14 A(7,3,16) 98.0361 -DE/DX = 0.0 ! ! A15 A(9,3,16) 94.8378 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.2156 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.33 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.7295 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.0821 -DE/DX = 0.0 ! ! A20 A(3,9,11) 107.4565 -DE/DX = 0.0 ! ! A21 A(3,9,12) 113.5594 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.4381 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.9443 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.0798 -DE/DX = 0.0 ! ! A25 A(2,12,9) 113.5604 -DE/DX = 0.0 ! ! A26 A(2,12,13) 110.0808 -DE/DX = 0.0 ! ! A27 A(2,12,14) 107.4573 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.9442 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.0796 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.4378 -DE/DX = 0.0 ! ! A31 A(20,15,22) 107.9658 -DE/DX = 0.0 ! ! A32 A(3,16,17) 107.5876 -DE/DX = 0.0 ! ! A33 A(3,16,18) 88.6139 -DE/DX = 0.0 ! ! A34 A(3,16,22) 100.0135 -DE/DX = 0.0 ! ! A35 A(17,16,18) 126.1512 -DE/DX = 0.0 ! ! A36 A(17,16,22) 106.9944 -DE/DX = 0.0 ! ! A37 A(18,16,22) 120.5132 -DE/DX = 0.0 ! ! A38 A(2,17,16) 107.5644 -DE/DX = 0.0 ! ! A39 A(2,17,19) 88.6166 -DE/DX = 0.0 ! ! A40 A(2,17,20) 100.0273 -DE/DX = 0.0 ! ! A41 A(16,17,19) 126.1528 -DE/DX = 0.0 ! ! A42 A(16,17,20) 107.0027 -DE/DX = 0.0 ! ! A43 A(19,17,20) 120.5065 -DE/DX = 0.0 ! ! A44 A(15,20,17) 109.0151 -DE/DX = 0.0 ! ! A45 A(15,20,21) 116.2211 -DE/DX = 0.0 ! ! A46 A(17,20,21) 134.7614 -DE/DX = 0.0 ! ! A47 A(15,22,16) 109.019 -DE/DX = 0.0 ! ! A48 A(15,22,23) 116.2183 -DE/DX = 0.0 ! ! A49 A(16,22,23) 134.7605 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -169.2046 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 33.6801 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) -65.8816 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 1.0573 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -156.0579 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 104.3803 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0051 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 170.3121 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -170.3077 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0095 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -32.2071 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) -155.9608 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) 88.5207 -DE/DX = 0.0 ! ! D14 D(8,2,12,9) 169.8557 -DE/DX = 0.0 ! ! D15 D(8,2,12,13) 46.102 -DE/DX = 0.0 ! ! D16 D(8,2,12,14) -69.4165 -DE/DX = 0.0 ! ! D17 D(17,2,12,9) 68.4487 -DE/DX = 0.0 ! ! D18 D(17,2,12,13) -55.305 -DE/DX = 0.0 ! ! D19 D(17,2,12,14) -170.8234 -DE/DX = 0.0 ! ! D20 D(1,2,17,16) 57.5222 -DE/DX = 0.0 ! ! D21 D(1,2,17,19) -174.7923 -DE/DX = 0.0 ! ! D22 D(1,2,17,20) -54.0358 -DE/DX = 0.0 ! ! D23 D(8,2,17,16) 179.1766 -DE/DX = 0.0 ! ! D24 D(8,2,17,19) -53.1379 -DE/DX = 0.0 ! ! D25 D(8,2,17,20) 67.6186 -DE/DX = 0.0 ! ! D26 D(12,2,17,16) -63.416 -DE/DX = 0.0 ! ! D27 D(12,2,17,19) 64.2695 -DE/DX = 0.0 ! ! D28 D(12,2,17,20) -174.974 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 169.2243 -DE/DX = 0.0 ! ! D30 D(7,3,4,6) -1.0526 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) -33.6776 -DE/DX = 0.0 ! ! D32 D(9,3,4,6) 156.0455 -DE/DX = 0.0 ! ! D33 D(16,3,4,1) 65.8826 -DE/DX = 0.0 ! ! D34 D(16,3,4,6) -104.3944 -DE/DX = 0.0 ! ! D35 D(4,3,9,10) 155.9743 -DE/DX = 0.0 ! ! D36 D(4,3,9,11) -88.5067 -DE/DX = 0.0 ! ! D37 D(4,3,9,12) 32.2203 -DE/DX = 0.0 ! ! D38 D(7,3,9,10) -46.105 -DE/DX = 0.0 ! ! D39 D(7,3,9,11) 69.414 -DE/DX = 0.0 ! ! D40 D(7,3,9,12) -169.859 -DE/DX = 0.0 ! ! D41 D(16,3,9,10) 55.3262 -DE/DX = 0.0 ! ! D42 D(16,3,9,11) 170.8452 -DE/DX = 0.0 ! ! D43 D(16,3,9,12) -68.4279 -DE/DX = 0.0 ! ! D44 D(4,3,16,17) -57.5294 -DE/DX = 0.0 ! ! D45 D(4,3,16,18) 174.7829 -DE/DX = 0.0 ! ! D46 D(4,3,16,22) 54.0212 -DE/DX = 0.0 ! ! D47 D(7,3,16,17) -179.1841 -DE/DX = 0.0 ! ! D48 D(7,3,16,18) 53.1282 -DE/DX = 0.0 ! ! D49 D(7,3,16,22) -67.6335 -DE/DX = 0.0 ! ! D50 D(9,3,16,17) 63.407 -DE/DX = 0.0 ! ! D51 D(9,3,16,18) -64.2807 -DE/DX = 0.0 ! ! D52 D(9,3,16,22) 174.9576 -DE/DX = 0.0 ! ! D53 D(3,9,12,2) -0.0096 -DE/DX = 0.0 ! ! D54 D(3,9,12,13) 123.8184 -DE/DX = 0.0 ! ! D55 D(3,9,12,14) -119.8199 -DE/DX = 0.0 ! ! D56 D(10,9,12,2) -123.8388 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -0.0108 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 116.351 -DE/DX = 0.0 ! ! D59 D(11,9,12,2) 119.7991 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -116.3729 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -0.0112 -DE/DX = 0.0 ! ! D62 D(22,15,20,17) 0.5434 -DE/DX = 0.0 ! ! D63 D(22,15,20,21) -178.986 -DE/DX = 0.0 ! ! D64 D(20,15,22,16) -0.535 -DE/DX = 0.0 ! ! D65 D(20,15,22,23) 179.0056 -DE/DX = 0.0 ! ! D66 D(3,16,17,2) 0.0039 -DE/DX = 0.0 ! ! D67 D(3,16,17,19) -101.5277 -DE/DX = 0.0 ! ! D68 D(3,16,17,20) 106.7284 -DE/DX = 0.0 ! ! D69 D(18,16,17,2) 101.5498 -DE/DX = 0.0 ! ! D70 D(18,16,17,19) 0.0183 -DE/DX = 0.0 ! ! D71 D(18,16,17,20) -151.7256 -DE/DX = 0.0 ! ! D72 D(22,16,17,2) -106.7112 -DE/DX = 0.0 ! ! D73 D(22,16,17,19) 151.7572 -DE/DX = 0.0 ! ! D74 D(22,16,17,20) 0.0134 -DE/DX = 0.0 ! ! D75 D(3,16,22,15) -111.6924 -DE/DX = 0.0 ! ! D76 D(3,16,22,23) 68.888 -DE/DX = 0.0 ! ! D77 D(17,16,22,15) 0.3203 -DE/DX = 0.0 ! ! D78 D(17,16,22,23) -179.0993 -DE/DX = 0.0 ! ! D79 D(18,16,22,15) 153.9747 -DE/DX = 0.0 ! ! D80 D(18,16,22,23) -25.4449 -DE/DX = 0.0 ! ! D81 D(2,17,20,15) 111.6527 -DE/DX = 0.0 ! ! D82 D(2,17,20,21) -68.9419 -DE/DX = 0.0 ! ! D83 D(16,17,20,15) -0.3428 -DE/DX = 0.0 ! ! D84 D(16,17,20,21) 179.0625 -DE/DX = 0.0 ! ! D85 D(19,17,20,15) -154.0044 -DE/DX = 0.0 ! ! D86 D(19,17,20,21) 25.401 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.603774 2.411275 0.026512 2 6 0 1.818386 2.050711 0.605577 3 6 0 1.105280 4.669588 0.644515 4 6 0 0.236736 3.759294 0.046500 5 1 0 0.028649 1.687499 -0.570806 6 1 0 -0.630442 4.107886 -0.534769 7 1 0 0.937222 5.752324 0.523455 8 1 0 2.221582 1.036122 0.453156 9 6 0 1.919839 4.256348 1.822395 10 1 0 2.834928 4.901238 1.903524 11 1 0 1.305841 4.456913 2.744849 12 6 0 2.320026 2.787072 1.800478 13 1 0 3.436343 2.693224 1.870390 14 1 0 1.899657 2.277416 2.712444 15 8 0 1.917835 3.534947 -2.799433 16 6 0 2.719191 4.453243 -0.778245 17 6 0 3.089397 3.094370 -0.798525 18 1 0 3.247770 5.257829 -0.260816 19 1 0 3.956721 2.654884 -0.299444 20 6 0 2.584535 2.524544 -2.078423 21 8 0 2.633366 1.426291 -2.608754 22 6 0 1.985144 4.723361 -2.045546 23 8 0 1.465633 5.708680 -2.544593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393055 0.000000 3 C 2.394455 2.714508 0.000000 4 C 1.397238 2.394460 1.393064 0.000000 5 H 1.100641 2.172316 3.395438 2.171797 0.000000 6 H 2.171823 3.395455 2.172315 1.100630 2.508779 7 H 3.394223 3.805934 1.102368 2.165718 4.306474 8 H 2.165726 1.102357 3.805893 3.394208 2.506341 9 C 2.891629 2.521066 1.490529 2.496738 3.987856 10 H 3.834207 3.292951 2.151847 3.391633 4.932102 11 H 3.473743 3.260214 2.120580 2.985087 4.504936 12 C 2.496738 1.490523 2.521056 2.891670 3.475984 13 H 3.391582 2.151827 3.292816 3.834132 4.310836 14 H 2.985207 2.120587 3.260345 3.473978 3.824710 15 O 3.312908 3.715769 3.715970 3.312969 3.456713 16 C 3.048320 2.915231 2.162350 2.706354 3.864115 17 C 2.706589 2.162451 2.915543 3.048584 3.376288 18 H 3.895657 3.616543 2.399149 3.377333 4.817270 19 H 3.377550 2.399284 3.616740 3.895856 4.054531 20 C 2.892576 2.831141 3.768793 3.398833 3.083197 21 O 3.469015 3.374318 4.841259 4.270494 3.317531 22 C 3.398139 3.768198 2.830809 2.891888 3.901178 23 O 4.269223 4.840324 3.373421 3.467572 4.704323 6 7 8 9 10 6 H 0.000000 7 H 2.506308 0.000000 8 H 4.306480 4.888464 0.000000 9 C 3.475945 2.211499 3.512224 0.000000 10 H 4.310855 2.496043 4.173593 1.122432 0.000000 11 H 3.824514 2.597800 4.218086 1.126117 1.800933 12 C 3.987880 3.512215 2.211514 1.522958 2.178403 13 H 4.932018 4.173480 2.496034 2.178404 2.288695 14 H 4.505154 4.218168 2.597851 2.169968 2.900607 15 O 3.456975 4.113386 4.112873 4.677790 4.982531 16 C 3.376180 2.560751 3.666153 2.727831 2.721393 17 C 3.864451 3.666634 2.560507 3.096334 3.260459 18 H 4.054374 2.489626 4.402911 2.665733 2.232031 19 H 4.817536 4.403257 2.489478 3.348997 3.340299 20 C 3.902040 4.461163 2.959058 4.319415 4.644058 21 O 4.705827 5.603767 3.114015 5.305981 5.698819 22 C 3.082620 2.959167 4.460397 3.896580 4.043380 23 O 3.315941 3.113525 5.602745 4.624517 4.723629 11 12 13 14 15 11 H 0.000000 12 C 2.169971 0.000000 13 H 2.900744 1.122435 0.000000 14 H 2.259175 1.126117 1.800932 0.000000 15 O 5.653638 4.677634 4.982129 5.653538 0.000000 16 C 3.796019 3.096009 3.259945 4.194134 2.360220 17 C 4.194412 2.727853 2.721103 3.796024 2.360147 18 H 3.666957 3.348773 3.339880 4.420468 3.343894 19 H 4.420655 2.665693 2.231690 3.666805 3.343877 20 C 5.350987 3.896763 4.043161 4.845878 1.408992 21 O 6.293494 4.625067 4.723624 5.438556 2.234899 22 C 4.845650 4.318942 4.643489 5.350553 1.408973 23 O 5.437890 5.305226 5.698135 6.292724 2.234848 16 17 18 19 20 16 C 0.000000 17 C 1.408545 0.000000 18 H 1.092926 2.234898 0.000000 19 H 2.234911 1.092924 2.698042 0.000000 20 C 2.329909 1.489203 3.348795 2.250477 0.000000 21 O 3.538442 2.503474 4.535526 2.931488 1.220572 22 C 1.489241 2.329816 2.250587 3.348818 2.279287 23 O 2.503500 3.538357 2.931709 4.535624 3.407048 21 22 23 21 O 0.000000 22 C 3.407061 0.000000 23 O 4.439209 1.220571 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 0.845934 -0.698243 1.436351 2 6 0 1.303025 -1.357454 0.297443 3 6 0 1.303918 1.357054 0.296429 4 6 0 0.846338 0.698994 1.435817 5 1 0 0.348411 -1.253537 2.245999 6 1 0 0.349290 1.255242 2.245088 7 1 0 1.154127 2.444068 0.190699 8 1 0 1.152325 -2.444396 0.192387 9 6 0 2.402021 0.760617 -0.516042 10 1 0 2.353043 1.143179 -1.570130 11 1 0 3.376707 1.128486 -0.088491 12 6 0 2.401437 -0.762341 -0.515572 13 1 0 2.351967 -1.145515 -1.569417 14 1 0 3.375925 -1.130689 -0.087984 15 8 0 -2.154768 0.000633 0.218682 16 6 0 -0.277051 0.703971 -1.026362 17 6 0 -0.277611 -0.704574 -1.026012 18 1 0 0.142689 1.348347 -1.802948 19 1 0 0.141853 -1.349694 -1.802125 20 6 0 -1.467462 -1.139374 -0.243113 21 8 0 -1.950612 -2.219100 0.057806 22 6 0 -1.466455 1.139913 -0.243348 23 8 0 -1.948482 2.220108 0.057684 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577738 0.8580976 0.6509492 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55275 -1.45886 -1.44114 -1.36646 -1.22984 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.97000 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81048 -0.68081 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64366 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54618 -0.54052 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48002 -0.47291 -0.45832 -0.45297 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03571 -0.02015 0.02872 0.05602 0.06849 Alpha virt. eigenvalues -- 0.06914 0.09390 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13412 0.13821 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150368 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083421 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083453 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150317 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847293 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847279 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861270 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861274 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140036 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909900 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900619 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140040 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909902 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900615 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.258682 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206843 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206951 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826721 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.826734 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678869 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265254 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.678889 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265271 Mulliken atomic charges: 1 1 C -0.150368 2 C -0.083421 3 C -0.083453 4 C -0.150317 5 H 0.152707 6 H 0.152721 7 H 0.138730 8 H 0.138726 9 C -0.140036 10 H 0.090100 11 H 0.099381 12 C -0.140040 13 H 0.090098 14 H 0.099385 15 O -0.258682 16 C -0.206843 17 C -0.206951 18 H 0.173279 19 H 0.173266 20 C 0.321131 21 O -0.265254 22 C 0.321111 23 O -0.265271 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002339 2 C 0.055305 3 C 0.055277 4 C 0.002404 9 C 0.049445 12 C 0.049443 15 O -0.258682 16 C -0.033564 17 C -0.033686 20 C 0.321131 21 O -0.265254 22 C 0.321111 23 O -0.265271 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8569 Y= -0.0019 Z= -1.9278 Tot= 6.1660 N-N= 4.686216154543D+02 E-N=-8.394467284828D+02 KE=-4.711697918657D+01 1|1|UNPC-CHWS-263|FTS|RAM1|ZDO|C10H10O3|FC1510|05-Feb-2013|0||# opt=(c alcfc,ts,noeigen) freq am1 geom=connectivity||diels_alder_opt_fre||0,1 |C,0.6037741431,2.4112746432,0.0265121814|C,1.8183855565,2.0507114078, 0.605576975|C,1.1052804473,4.6695882633,0.6445149415|C,0.2367356991,3. 7592941348,0.0465003476|H,0.0286489554,1.6874988401,-0.5708064159|H,-0 .6304418021,4.1078862214,-0.534768889|H,0.9372217206,5.7523240729,0.52 3454604|H,2.2215816057,1.0361223797,0.4531558187|C,1.9198388295,4.2563 477037,1.8223953767|H,2.8349283749,4.9012379404,1.9035239489|H,1.30584 14258,4.4569132122,2.744848949|C,2.3200259986,2.7870721932,1.800478461 4|H,3.4363433458,2.6932238717,1.8703899543|H,1.8996569844,2.2774164744 ,2.7124435849|O,1.9178348195,3.5349472904,-2.7994328349|C,2.7191908297 ,4.4532431451,-0.7782449409|C,3.0893965589,3.0943704797,-0.7985253083| H,3.2477703281,5.2578291033,-0.2608156091|H,3.956720935,2.6548836339,- 0.2994440252|C,2.5845348752,2.5245438777,-2.0784228638|O,2.6333659976, 1.4262907444,-2.6087542681|C,1.9851442836,4.7233610766,-2.0455457248|O ,1.4656332377,5.70867995,-2.5445925734||Version=EM64W-G09RevC.01|State =1-A|HF=-0.0515048|RMSD=5.739e-009|RMSF=1.561e-005|Dipole=0.4731455,0. 0937819,2.3774717|PG=C01 [X(C10H10O3)]||@ THE MORE POWERFUL THE METHOD, THE MORE CATASTROPHIC THE ERRORS. -- M.D. KAMEN Job cpu time: 0 days 0 hours 1 minutes 9.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 05 16:18:26 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\fc1510\Year 3\3rdyearlabmodule3\PART_2\DIELS_ALDER_OPT_FRE2.chk ------------------- diels_alder_opt_fre ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6037741431,2.4112746432,0.0265121814 C,0,1.8183855565,2.0507114078,0.605576975 C,0,1.1052804473,4.6695882633,0.6445149415 C,0,0.2367356991,3.7592941348,0.0465003476 H,0,0.0286489554,1.6874988401,-0.5708064159 H,0,-0.6304418021,4.1078862214,-0.534768889 H,0,0.9372217206,5.7523240729,0.523454604 H,0,2.2215816057,1.0361223797,0.4531558187 C,0,1.9198388295,4.2563477037,1.8223953767 H,0,2.8349283749,4.9012379404,1.9035239489 H,0,1.3058414258,4.4569132122,2.744848949 C,0,2.3200259986,2.7870721932,1.8004784614 H,0,3.4363433458,2.6932238717,1.8703899543 H,0,1.8996569844,2.2774164744,2.7124435849 O,0,1.9178348195,3.5349472904,-2.7994328349 C,0,2.7191908297,4.4532431451,-0.7782449409 C,0,3.0893965589,3.0943704797,-0.7985253083 H,0,3.2477703281,5.2578291033,-0.2608156091 H,0,3.956720935,2.6548836339,-0.2994440252 C,0,2.5845348752,2.5245438777,-2.0784228638 O,0,2.6333659976,1.4262907444,-2.6087542681 C,0,1.9851442836,4.7233610766,-2.0455457248 O,0,1.4656332377,5.70867995,-2.5445925734 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3972 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.1024 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.4905 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.1625 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3931 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1024 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.4905 calculate D2E/DX2 analytically ! ! R10 R(3,16) 2.1624 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1006 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1224 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1261 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.523 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1224 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1261 calculate D2E/DX2 analytically ! ! R17 R(15,20) 1.409 calculate D2E/DX2 analytically ! ! R18 R(15,22) 1.409 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4085 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.0929 calculate D2E/DX2 analytically ! ! R21 R(16,22) 1.4892 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.0929 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.4892 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.2206 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.2165 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7296 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.3267 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 119.977 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.9213 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 96.7565 calculate D2E/DX2 analytically ! ! A7 A(8,2,12) 116.2598 calculate D2E/DX2 analytically ! ! A8 A(8,2,17) 98.0156 calculate D2E/DX2 analytically ! ! A9 A(12,2,17) 94.8349 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 119.9746 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 119.9203 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 96.7486 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 116.2573 calculate D2E/DX2 analytically ! ! A14 A(7,3,16) 98.0361 calculate D2E/DX2 analytically ! ! A15 A(9,3,16) 94.8378 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.2156 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.33 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.7295 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 110.0821 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 107.4565 calculate D2E/DX2 analytically ! ! A21 A(3,9,12) 113.5594 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.4381 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.9443 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.0798 calculate D2E/DX2 analytically ! ! A25 A(2,12,9) 113.5604 calculate D2E/DX2 analytically ! ! A26 A(2,12,13) 110.0808 calculate D2E/DX2 analytically ! ! A27 A(2,12,14) 107.4573 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.9442 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 109.0796 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.4378 calculate D2E/DX2 analytically ! ! A31 A(20,15,22) 107.9658 calculate D2E/DX2 analytically ! ! A32 A(3,16,17) 107.5876 calculate D2E/DX2 analytically ! ! A33 A(3,16,18) 88.6139 calculate D2E/DX2 analytically ! ! A34 A(3,16,22) 100.0135 calculate D2E/DX2 analytically ! ! A35 A(17,16,18) 126.1512 calculate D2E/DX2 analytically ! ! A36 A(17,16,22) 106.9944 calculate D2E/DX2 analytically ! ! A37 A(18,16,22) 120.5132 calculate D2E/DX2 analytically ! ! A38 A(2,17,16) 107.5644 calculate D2E/DX2 analytically ! ! A39 A(2,17,19) 88.6166 calculate D2E/DX2 analytically ! ! A40 A(2,17,20) 100.0273 calculate D2E/DX2 analytically ! ! A41 A(16,17,19) 126.1528 calculate D2E/DX2 analytically ! ! A42 A(16,17,20) 107.0027 calculate D2E/DX2 analytically ! ! A43 A(19,17,20) 120.5065 calculate D2E/DX2 analytically ! ! A44 A(15,20,17) 109.0151 calculate D2E/DX2 analytically ! ! A45 A(15,20,21) 116.2211 calculate D2E/DX2 analytically ! ! A46 A(17,20,21) 134.7614 calculate D2E/DX2 analytically ! ! A47 A(15,22,16) 109.019 calculate D2E/DX2 analytically ! ! A48 A(15,22,23) 116.2183 calculate D2E/DX2 analytically ! ! A49 A(16,22,23) 134.7605 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -169.2046 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 33.6801 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) -65.8816 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 1.0573 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -156.0579 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 104.3803 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0051 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 170.3121 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.3077 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0095 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,9) -32.2071 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) -155.9608 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) 88.5207 calculate D2E/DX2 analytically ! ! D14 D(8,2,12,9) 169.8557 calculate D2E/DX2 analytically ! ! D15 D(8,2,12,13) 46.102 calculate D2E/DX2 analytically ! ! D16 D(8,2,12,14) -69.4165 calculate D2E/DX2 analytically ! ! D17 D(17,2,12,9) 68.4487 calculate D2E/DX2 analytically ! ! D18 D(17,2,12,13) -55.305 calculate D2E/DX2 analytically ! ! D19 D(17,2,12,14) -170.8234 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,16) 57.5222 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,19) -174.7923 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,20) -54.0358 calculate D2E/DX2 analytically ! ! D23 D(8,2,17,16) 179.1766 calculate D2E/DX2 analytically ! ! D24 D(8,2,17,19) -53.1379 calculate D2E/DX2 analytically ! ! D25 D(8,2,17,20) 67.6186 calculate D2E/DX2 analytically ! ! D26 D(12,2,17,16) -63.416 calculate D2E/DX2 analytically ! ! D27 D(12,2,17,19) 64.2695 calculate D2E/DX2 analytically ! ! D28 D(12,2,17,20) -174.974 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 169.2243 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,6) -1.0526 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) -33.6776 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,6) 156.0455 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,1) 65.8826 calculate D2E/DX2 analytically ! ! D34 D(16,3,4,6) -104.3944 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,10) 155.9743 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,11) -88.5067 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,12) 32.2203 calculate D2E/DX2 analytically ! ! D38 D(7,3,9,10) -46.105 calculate D2E/DX2 analytically ! ! D39 D(7,3,9,11) 69.414 calculate D2E/DX2 analytically ! ! D40 D(7,3,9,12) -169.859 calculate D2E/DX2 analytically ! ! D41 D(16,3,9,10) 55.3262 calculate D2E/DX2 analytically ! ! D42 D(16,3,9,11) 170.8452 calculate D2E/DX2 analytically ! ! D43 D(16,3,9,12) -68.4279 calculate D2E/DX2 analytically ! ! D44 D(4,3,16,17) -57.5294 calculate D2E/DX2 analytically ! ! D45 D(4,3,16,18) 174.7829 calculate D2E/DX2 analytically ! ! D46 D(4,3,16,22) 54.0212 calculate D2E/DX2 analytically ! ! D47 D(7,3,16,17) -179.1841 calculate D2E/DX2 analytically ! ! D48 D(7,3,16,18) 53.1282 calculate D2E/DX2 analytically ! ! D49 D(7,3,16,22) -67.6335 calculate D2E/DX2 analytically ! ! D50 D(9,3,16,17) 63.407 calculate D2E/DX2 analytically ! ! D51 D(9,3,16,18) -64.2807 calculate D2E/DX2 analytically ! ! D52 D(9,3,16,22) 174.9576 calculate D2E/DX2 analytically ! ! D53 D(3,9,12,2) -0.0096 calculate D2E/DX2 analytically ! ! D54 D(3,9,12,13) 123.8184 calculate D2E/DX2 analytically ! ! D55 D(3,9,12,14) -119.8199 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,2) -123.8388 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) -0.0108 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 116.351 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,2) 119.7991 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -116.3729 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -0.0112 calculate D2E/DX2 analytically ! ! D62 D(22,15,20,17) 0.5434 calculate D2E/DX2 analytically ! ! D63 D(22,15,20,21) -178.986 calculate D2E/DX2 analytically ! ! D64 D(20,15,22,16) -0.535 calculate D2E/DX2 analytically ! ! D65 D(20,15,22,23) 179.0056 calculate D2E/DX2 analytically ! ! D66 D(3,16,17,2) 0.0039 calculate D2E/DX2 analytically ! ! D67 D(3,16,17,19) -101.5277 calculate D2E/DX2 analytically ! ! D68 D(3,16,17,20) 106.7284 calculate D2E/DX2 analytically ! ! D69 D(18,16,17,2) 101.5498 calculate D2E/DX2 analytically ! ! D70 D(18,16,17,19) 0.0183 calculate D2E/DX2 analytically ! ! D71 D(18,16,17,20) -151.7256 calculate D2E/DX2 analytically ! ! D72 D(22,16,17,2) -106.7112 calculate D2E/DX2 analytically ! ! D73 D(22,16,17,19) 151.7572 calculate D2E/DX2 analytically ! ! D74 D(22,16,17,20) 0.0134 calculate D2E/DX2 analytically ! ! D75 D(3,16,22,15) -111.6924 calculate D2E/DX2 analytically ! ! D76 D(3,16,22,23) 68.888 calculate D2E/DX2 analytically ! ! D77 D(17,16,22,15) 0.3203 calculate D2E/DX2 analytically ! ! D78 D(17,16,22,23) -179.0993 calculate D2E/DX2 analytically ! ! D79 D(18,16,22,15) 153.9747 calculate D2E/DX2 analytically ! ! D80 D(18,16,22,23) -25.4449 calculate D2E/DX2 analytically ! ! D81 D(2,17,20,15) 111.6527 calculate D2E/DX2 analytically ! ! D82 D(2,17,20,21) -68.9419 calculate D2E/DX2 analytically ! ! D83 D(16,17,20,15) -0.3428 calculate D2E/DX2 analytically ! ! D84 D(16,17,20,21) 179.0625 calculate D2E/DX2 analytically ! ! D85 D(19,17,20,15) -154.0044 calculate D2E/DX2 analytically ! ! D86 D(19,17,20,21) 25.401 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 0.603774 2.411275 0.026512 2 6 0 1.818386 2.050711 0.605577 3 6 0 1.105280 4.669588 0.644515 4 6 0 0.236736 3.759294 0.046500 5 1 0 0.028649 1.687499 -0.570806 6 1 0 -0.630442 4.107886 -0.534769 7 1 0 0.937222 5.752324 0.523455 8 1 0 2.221582 1.036122 0.453156 9 6 0 1.919839 4.256348 1.822395 10 1 0 2.834928 4.901238 1.903524 11 1 0 1.305841 4.456913 2.744849 12 6 0 2.320026 2.787072 1.800478 13 1 0 3.436343 2.693224 1.870390 14 1 0 1.899657 2.277416 2.712444 15 8 0 1.917835 3.534947 -2.799433 16 6 0 2.719191 4.453243 -0.778245 17 6 0 3.089397 3.094370 -0.798525 18 1 0 3.247770 5.257829 -0.260816 19 1 0 3.956721 2.654884 -0.299444 20 6 0 2.584535 2.524544 -2.078423 21 8 0 2.633366 1.426291 -2.608754 22 6 0 1.985144 4.723361 -2.045546 23 8 0 1.465633 5.708680 -2.544593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393055 0.000000 3 C 2.394455 2.714508 0.000000 4 C 1.397238 2.394460 1.393064 0.000000 5 H 1.100641 2.172316 3.395438 2.171797 0.000000 6 H 2.171823 3.395455 2.172315 1.100630 2.508779 7 H 3.394223 3.805934 1.102368 2.165718 4.306474 8 H 2.165726 1.102357 3.805893 3.394208 2.506341 9 C 2.891629 2.521066 1.490529 2.496738 3.987856 10 H 3.834207 3.292951 2.151847 3.391633 4.932102 11 H 3.473743 3.260214 2.120580 2.985087 4.504936 12 C 2.496738 1.490523 2.521056 2.891670 3.475984 13 H 3.391582 2.151827 3.292816 3.834132 4.310836 14 H 2.985207 2.120587 3.260345 3.473978 3.824710 15 O 3.312908 3.715769 3.715970 3.312969 3.456713 16 C 3.048320 2.915231 2.162350 2.706354 3.864115 17 C 2.706589 2.162451 2.915543 3.048584 3.376288 18 H 3.895657 3.616543 2.399149 3.377333 4.817270 19 H 3.377550 2.399284 3.616740 3.895856 4.054531 20 C 2.892576 2.831141 3.768793 3.398833 3.083197 21 O 3.469015 3.374318 4.841259 4.270494 3.317531 22 C 3.398139 3.768198 2.830809 2.891888 3.901178 23 O 4.269223 4.840324 3.373421 3.467572 4.704323 6 7 8 9 10 6 H 0.000000 7 H 2.506308 0.000000 8 H 4.306480 4.888464 0.000000 9 C 3.475945 2.211499 3.512224 0.000000 10 H 4.310855 2.496043 4.173593 1.122432 0.000000 11 H 3.824514 2.597800 4.218086 1.126117 1.800933 12 C 3.987880 3.512215 2.211514 1.522958 2.178403 13 H 4.932018 4.173480 2.496034 2.178404 2.288695 14 H 4.505154 4.218168 2.597851 2.169968 2.900607 15 O 3.456975 4.113386 4.112873 4.677790 4.982531 16 C 3.376180 2.560751 3.666153 2.727831 2.721393 17 C 3.864451 3.666634 2.560507 3.096334 3.260459 18 H 4.054374 2.489626 4.402911 2.665733 2.232031 19 H 4.817536 4.403257 2.489478 3.348997 3.340299 20 C 3.902040 4.461163 2.959058 4.319415 4.644058 21 O 4.705827 5.603767 3.114015 5.305981 5.698819 22 C 3.082620 2.959167 4.460397 3.896580 4.043380 23 O 3.315941 3.113525 5.602745 4.624517 4.723629 11 12 13 14 15 11 H 0.000000 12 C 2.169971 0.000000 13 H 2.900744 1.122435 0.000000 14 H 2.259175 1.126117 1.800932 0.000000 15 O 5.653638 4.677634 4.982129 5.653538 0.000000 16 C 3.796019 3.096009 3.259945 4.194134 2.360220 17 C 4.194412 2.727853 2.721103 3.796024 2.360147 18 H 3.666957 3.348773 3.339880 4.420468 3.343894 19 H 4.420655 2.665693 2.231690 3.666805 3.343877 20 C 5.350987 3.896763 4.043161 4.845878 1.408992 21 O 6.293494 4.625067 4.723624 5.438556 2.234899 22 C 4.845650 4.318942 4.643489 5.350553 1.408973 23 O 5.437890 5.305226 5.698135 6.292724 2.234848 16 17 18 19 20 16 C 0.000000 17 C 1.408545 0.000000 18 H 1.092926 2.234898 0.000000 19 H 2.234911 1.092924 2.698042 0.000000 20 C 2.329909 1.489203 3.348795 2.250477 0.000000 21 O 3.538442 2.503474 4.535526 2.931488 1.220572 22 C 1.489241 2.329816 2.250587 3.348818 2.279287 23 O 2.503500 3.538357 2.931709 4.535624 3.407048 21 22 23 21 O 0.000000 22 C 3.407061 0.000000 23 O 4.439209 1.220571 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 0.845934 -0.698243 1.436351 2 6 0 1.303025 -1.357454 0.297443 3 6 0 1.303918 1.357054 0.296429 4 6 0 0.846338 0.698994 1.435817 5 1 0 0.348411 -1.253537 2.245999 6 1 0 0.349290 1.255242 2.245088 7 1 0 1.154127 2.444068 0.190699 8 1 0 1.152325 -2.444396 0.192387 9 6 0 2.402021 0.760617 -0.516042 10 1 0 2.353043 1.143179 -1.570130 11 1 0 3.376707 1.128486 -0.088491 12 6 0 2.401437 -0.762341 -0.515572 13 1 0 2.351967 -1.145515 -1.569417 14 1 0 3.375925 -1.130689 -0.087984 15 8 0 -2.154768 0.000633 0.218682 16 6 0 -0.277051 0.703971 -1.026362 17 6 0 -0.277611 -0.704574 -1.026012 18 1 0 0.142689 1.348347 -1.802948 19 1 0 0.141853 -1.349694 -1.802125 20 6 0 -1.467462 -1.139374 -0.243113 21 8 0 -1.950612 -2.219100 0.057806 22 6 0 -1.466455 1.139913 -0.243348 23 8 0 -1.948482 2.220108 0.057684 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577738 0.8580976 0.6509492 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6216154543 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\fc1510\Year 3\3rdyearlabmodule3\PART_2\DIELS_ALDER_OPT_FRE2.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515047623297E-01 A.U. after 2 cycles Convg = 0.1267D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.34D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.33D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 11 RMS=5.92D-08 Max=7.50D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.91D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.32D-09 Max=6.64D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55275 -1.45886 -1.44114 -1.36646 -1.22984 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.97000 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81048 -0.68081 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64366 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54618 -0.54052 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48002 -0.47291 -0.45832 -0.45297 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03571 -0.02015 0.02872 0.05602 0.06849 Alpha virt. eigenvalues -- 0.06914 0.09390 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13412 0.13821 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150368 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083421 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083453 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150317 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847293 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847279 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861270 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861274 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140036 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909900 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900619 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140040 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909902 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900615 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.258682 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206843 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206951 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826721 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.826734 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678869 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265254 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.678889 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265271 Mulliken atomic charges: 1 1 C -0.150368 2 C -0.083421 3 C -0.083453 4 C -0.150317 5 H 0.152707 6 H 0.152721 7 H 0.138730 8 H 0.138726 9 C -0.140036 10 H 0.090100 11 H 0.099381 12 C -0.140040 13 H 0.090098 14 H 0.099385 15 O -0.258682 16 C -0.206843 17 C -0.206951 18 H 0.173279 19 H 0.173266 20 C 0.321131 21 O -0.265254 22 C 0.321111 23 O -0.265271 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002339 2 C 0.055305 3 C 0.055277 4 C 0.002404 9 C 0.049445 12 C 0.049443 15 O -0.258682 16 C -0.033564 17 C -0.033686 20 C 0.321131 21 O -0.265254 22 C 0.321111 23 O -0.265271 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.189057 2 C -0.066468 3 C -0.066660 4 C -0.188915 5 H 0.147440 6 H 0.147456 7 H 0.098188 8 H 0.098174 9 C -0.041877 10 H 0.036082 11 H 0.050504 12 C -0.041924 13 H 0.036079 14 H 0.050514 15 O -0.809737 16 C -0.150503 17 C -0.150858 18 H 0.116785 19 H 0.116808 20 C 1.115158 21 O -0.711101 22 C 1.114887 23 O -0.710977 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041617 2 C 0.031706 3 C 0.031528 4 C -0.041459 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.044709 10 H 0.000000 11 H 0.000000 12 C 0.044669 13 H 0.000000 14 H 0.000000 15 O -0.809737 16 C -0.033718 17 C -0.034050 18 H 0.000000 19 H 0.000000 20 C 1.115158 21 O -0.711101 22 C 1.114887 23 O -0.710977 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8569 Y= -0.0019 Z= -1.9278 Tot= 6.1660 N-N= 4.686216154543D+02 E-N=-8.394467284828D+02 KE=-4.711697918737D+01 Exact polarizability: 98.593 0.023 121.597 0.851 0.002 82.628 Approx polarizability: 66.328 0.031 116.033 0.816 0.004 72.227 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 --- -806.3178 -1.6408 -0.2797 -0.0104 0.4815 1.5764 Low frequencies --- 2.9698 62.4448 111.7381 ****** 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 -- -806.3178 62.4448 111.7381 Red. masses -- 6.7025 4.3324 6.8017 Frc consts -- 2.5674 0.0100 0.0500 IR Inten -- 71.6176 1.5332 3.4378 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 -0.06 -0.06 0.16 0.06 0.27 0.00 0.11 2 6 0.24 -0.07 0.25 -0.09 0.03 0.12 0.13 0.00 0.05 3 6 0.24 0.07 0.25 0.09 0.03 -0.12 0.13 0.00 0.05 4 6 0.02 0.09 -0.06 0.06 0.16 -0.06 0.27 0.00 0.11 5 1 -0.22 0.05 -0.10 -0.11 0.27 0.09 0.38 0.00 0.17 6 1 -0.22 -0.05 -0.10 0.11 0.27 -0.09 0.37 0.00 0.17 7 1 0.06 0.02 0.03 0.18 0.04 -0.19 0.12 0.00 0.07 8 1 0.06 -0.02 0.03 -0.18 0.04 0.19 0.12 0.00 0.07 9 6 -0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 10 1 -0.08 0.01 0.01 -0.07 -0.27 -0.17 -0.06 0.00 -0.06 11 1 0.04 -0.02 -0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 12 6 -0.01 0.00 0.00 -0.01 -0.11 0.11 0.04 0.00 -0.07 13 1 -0.08 -0.01 0.01 0.07 -0.27 0.17 -0.07 0.00 -0.06 14 1 0.04 0.02 -0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 15 8 -0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 16 6 -0.23 -0.12 -0.23 -0.02 0.06 0.03 0.01 0.00 0.17 17 6 -0.23 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 18 1 0.28 0.12 0.26 -0.09 0.10 0.03 0.04 -0.01 0.17 19 1 0.28 -0.12 0.26 0.09 0.10 -0.03 0.04 0.01 0.18 20 6 -0.02 0.00 0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 21 8 0.01 0.00 0.00 0.03 -0.05 -0.19 -0.21 0.01 -0.15 22 6 -0.02 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 23 8 0.01 0.00 0.00 -0.03 -0.05 0.19 -0.20 -0.01 -0.15 4 5 6 A A A Frequencies -- 113.6120 166.4293 188.0568 Red. masses -- 7.1839 15.5200 2.2251 Frc consts -- 0.0546 0.2533 0.0464 IR Inten -- 0.2333 0.9924 0.4174 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.03 -0.05 0.00 -0.01 -0.02 0.08 0.00 2 6 0.11 0.07 0.06 -0.02 0.00 0.00 -0.09 0.05 -0.03 3 6 -0.12 0.07 -0.06 -0.02 0.00 -0.01 0.09 0.05 0.02 4 6 -0.08 0.08 -0.04 -0.05 0.00 -0.01 0.02 0.08 0.00 5 1 0.14 0.07 0.08 -0.07 0.00 -0.03 0.00 0.09 0.02 6 1 -0.15 0.07 -0.08 -0.07 0.00 -0.03 0.00 0.09 -0.02 7 1 -0.24 0.05 -0.13 -0.01 0.00 -0.01 0.11 0.05 -0.03 8 1 0.23 0.05 0.13 -0.01 0.00 -0.01 -0.11 0.05 0.03 9 6 -0.02 0.14 0.02 -0.01 0.00 0.02 0.13 -0.01 0.12 10 1 0.06 0.16 0.02 0.01 0.00 0.02 0.38 0.17 0.18 11 1 -0.07 0.16 0.12 -0.01 0.00 0.04 0.11 -0.24 0.37 12 6 0.02 0.14 -0.02 -0.01 0.00 0.02 -0.13 -0.01 -0.12 13 1 -0.06 0.16 -0.02 0.01 0.00 0.02 -0.38 0.17 -0.18 14 1 0.07 0.16 -0.11 -0.01 0.00 0.04 -0.11 -0.24 -0.37 15 8 0.00 -0.01 0.00 0.44 0.00 0.64 0.00 -0.03 0.00 16 6 0.02 -0.18 -0.05 0.00 0.00 -0.02 0.01 -0.02 0.00 17 6 -0.02 -0.18 0.05 0.00 0.00 -0.02 -0.01 -0.02 0.00 18 1 0.02 -0.26 -0.12 -0.04 0.00 -0.04 0.06 -0.02 0.04 19 1 -0.02 -0.26 0.12 -0.04 0.00 -0.04 -0.06 -0.02 -0.04 20 6 -0.11 -0.08 -0.02 0.07 0.00 0.08 -0.01 -0.03 0.00 21 8 -0.32 -0.02 -0.15 -0.21 0.01 -0.36 0.01 -0.04 0.01 22 6 0.11 -0.08 0.02 0.07 0.00 0.08 0.01 -0.03 0.00 23 8 0.32 -0.02 0.15 -0.21 -0.01 -0.36 -0.01 -0.04 -0.01 7 8 9 A A A Frequencies -- 221.7740 241.4850 340.3538 Red. masses -- 4.0733 3.2222 3.0429 Frc consts -- 0.1180 0.1107 0.2077 IR Inten -- 4.6957 0.6168 0.4181 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.17 0.12 -0.02 0.08 0.15 0.00 0.05 2 6 0.10 0.00 -0.09 0.16 -0.08 0.15 -0.08 0.03 -0.07 3 6 0.10 0.00 -0.09 -0.16 -0.08 -0.15 -0.08 -0.03 -0.07 4 6 -0.09 0.00 -0.17 -0.12 -0.02 -0.08 0.15 0.00 0.05 5 1 -0.24 0.00 -0.26 0.24 0.00 0.17 0.31 0.00 0.14 6 1 -0.24 0.00 -0.26 -0.23 0.00 -0.17 0.31 0.00 0.14 7 1 0.14 0.00 -0.11 -0.16 -0.08 -0.20 -0.21 -0.06 -0.15 8 1 0.14 0.00 -0.11 0.16 -0.08 0.20 -0.21 0.06 -0.15 9 6 0.22 0.00 0.07 0.02 -0.07 0.06 0.07 0.00 0.11 10 1 0.36 0.00 0.06 0.28 0.01 0.08 0.28 0.01 0.11 11 1 0.15 0.01 0.22 -0.09 -0.13 0.35 -0.03 0.00 0.33 12 6 0.22 0.00 0.07 -0.02 -0.07 -0.06 0.07 0.00 0.11 13 1 0.36 0.00 0.06 -0.28 0.01 -0.08 0.28 -0.01 0.11 14 1 0.15 -0.01 0.21 0.09 -0.13 -0.35 -0.03 0.00 0.33 15 8 -0.07 0.00 0.02 0.00 0.03 0.00 0.03 0.00 0.03 16 6 -0.02 0.00 0.07 0.00 0.07 0.01 -0.09 0.00 -0.14 17 6 -0.02 0.00 0.07 0.00 0.07 -0.01 -0.09 0.00 -0.14 18 1 -0.04 -0.01 0.05 -0.08 0.06 -0.05 -0.07 0.00 -0.13 19 1 -0.04 0.01 0.05 0.08 0.06 0.05 -0.07 0.00 -0.13 20 6 -0.05 0.00 0.05 0.03 0.05 -0.02 -0.04 0.00 -0.06 21 8 -0.10 0.02 0.05 0.05 0.03 -0.04 -0.03 0.02 0.04 22 6 -0.05 0.00 0.05 -0.03 0.05 0.02 -0.04 0.00 -0.06 23 8 -0.10 -0.02 0.05 -0.05 0.03 0.04 -0.03 -0.02 0.04 10 11 12 A A A Frequencies -- 392.2856 447.5870 492.3881 Red. masses -- 10.8421 7.7071 2.1132 Frc consts -- 0.9830 0.9097 0.3019 IR Inten -- 18.4964 0.2214 0.3107 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 0.03 -0.02 0.00 0.17 -0.01 0.08 2 6 0.03 -0.01 0.06 -0.06 0.00 -0.07 -0.09 0.03 -0.06 3 6 0.03 0.01 0.06 0.06 0.00 0.07 0.09 0.03 0.06 4 6 -0.04 0.00 0.03 -0.03 -0.02 0.00 -0.17 -0.01 -0.08 5 1 -0.07 0.00 0.01 0.10 -0.06 0.02 0.53 -0.06 0.26 6 1 -0.07 0.00 0.01 -0.10 -0.06 -0.02 -0.53 -0.06 -0.26 7 1 0.10 0.02 0.12 0.02 -0.02 0.02 0.13 0.03 0.06 8 1 0.10 -0.02 0.12 -0.02 -0.02 -0.02 -0.13 0.03 -0.06 9 6 -0.05 0.00 -0.05 0.00 -0.04 0.03 0.01 -0.01 -0.01 10 1 -0.17 -0.01 -0.05 -0.03 -0.01 0.04 -0.14 -0.04 -0.02 11 1 0.01 0.00 -0.18 0.02 -0.08 0.01 0.09 -0.01 -0.19 12 6 -0.05 0.00 -0.05 0.00 -0.04 -0.03 -0.01 -0.01 0.01 13 1 -0.17 0.01 -0.05 0.03 -0.01 -0.04 0.14 -0.04 0.02 14 1 0.01 0.00 -0.18 -0.02 -0.08 -0.01 -0.09 -0.01 0.19 15 8 0.25 0.00 -0.15 0.00 0.07 0.00 0.00 -0.01 0.00 16 6 0.17 0.02 -0.10 -0.20 -0.02 -0.32 0.00 0.01 0.02 17 6 0.17 -0.02 -0.10 0.20 -0.02 0.32 0.00 0.01 -0.02 18 1 0.20 -0.01 -0.11 -0.08 -0.18 -0.37 0.03 0.05 0.07 19 1 0.20 0.01 -0.11 0.09 -0.18 0.37 -0.03 0.05 -0.07 20 6 0.14 -0.01 -0.11 0.13 0.08 0.29 0.00 -0.01 -0.02 21 8 -0.32 0.28 0.22 0.03 -0.01 -0.16 -0.01 0.00 0.02 22 6 0.14 0.01 -0.11 -0.13 0.08 -0.29 0.00 -0.01 0.02 23 8 -0.32 -0.28 0.22 -0.03 -0.01 0.16 0.01 0.00 -0.02 13 14 15 A A A Frequencies -- 549.6636 583.1972 600.5943 Red. masses -- 6.4145 5.5393 5.4333 Frc consts -- 1.1418 1.1100 1.1547 IR Inten -- 11.8660 0.8296 0.7981 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.06 0.10 0.18 -0.17 -0.11 0.02 0.19 2 6 0.04 0.02 -0.04 0.09 0.06 -0.12 0.05 0.31 0.02 3 6 -0.04 0.02 0.04 -0.09 0.06 0.12 0.05 -0.31 0.02 4 6 -0.01 0.06 0.06 -0.10 0.18 0.17 -0.11 -0.02 0.19 5 1 -0.05 0.02 -0.12 0.09 0.04 -0.26 -0.15 -0.19 0.01 6 1 0.05 0.02 0.12 -0.09 0.04 0.26 -0.15 0.19 0.01 7 1 0.03 0.02 -0.02 0.06 0.06 -0.06 0.07 -0.30 0.00 8 1 -0.03 0.02 0.02 -0.06 0.06 0.06 0.07 0.30 0.00 9 6 -0.06 -0.09 0.06 -0.18 -0.20 0.12 0.15 -0.03 -0.11 10 1 -0.05 -0.05 0.07 -0.28 -0.17 0.12 -0.11 0.03 -0.08 11 1 -0.08 -0.10 0.12 -0.19 -0.14 0.08 0.16 0.13 -0.28 12 6 0.06 -0.09 -0.06 0.18 -0.20 -0.12 0.15 0.03 -0.11 13 1 0.05 -0.05 -0.07 0.28 -0.17 -0.12 -0.11 -0.03 -0.08 14 1 0.08 -0.10 -0.12 0.19 -0.14 -0.08 0.16 -0.13 -0.28 15 8 0.00 -0.20 0.00 0.00 0.06 0.00 0.01 0.00 0.06 16 6 -0.19 0.13 0.01 0.06 -0.05 0.02 -0.04 0.01 -0.05 17 6 0.19 0.13 -0.01 -0.06 -0.05 -0.02 -0.04 -0.01 -0.05 18 1 -0.32 0.33 0.11 0.12 -0.09 0.01 -0.06 0.00 -0.06 19 1 0.32 0.33 -0.11 -0.12 -0.09 -0.01 -0.06 0.00 -0.06 20 6 0.23 -0.13 -0.04 -0.09 0.04 0.00 -0.07 0.00 -0.08 21 8 -0.19 0.09 0.09 0.05 -0.03 -0.02 0.02 -0.01 0.02 22 6 -0.23 -0.13 0.04 0.09 0.04 0.00 -0.07 0.00 -0.08 23 8 0.19 0.09 -0.09 -0.05 -0.03 0.02 0.02 0.01 0.02 16 17 18 A A A Frequencies -- 677.8543 698.3348 732.3591 Red. masses -- 7.2722 12.1309 5.9012 Frc consts -- 1.9687 3.4855 1.8648 IR Inten -- 6.6214 1.4055 5.9388 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.05 0.00 0.00 -0.01 0.01 0.00 0.01 2 6 0.03 -0.11 0.02 0.00 -0.02 0.00 0.03 0.01 0.02 3 6 0.03 0.11 0.02 0.00 0.02 0.00 -0.03 0.01 -0.02 4 6 0.01 -0.01 -0.05 0.00 0.00 -0.01 -0.01 0.00 -0.01 5 1 0.02 0.06 0.00 0.01 0.01 0.00 0.02 0.01 0.01 6 1 0.02 -0.06 0.00 0.01 -0.01 0.00 -0.02 0.01 -0.01 7 1 0.21 0.15 0.18 0.00 0.02 0.02 0.15 0.05 0.12 8 1 0.21 -0.15 0.18 0.00 -0.02 0.02 -0.15 0.05 -0.12 9 6 -0.02 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 -0.02 10 1 -0.03 -0.04 0.00 -0.01 0.00 0.00 0.02 -0.03 -0.03 11 1 0.02 -0.01 -0.04 0.00 0.00 0.00 -0.02 0.02 -0.01 12 6 -0.02 -0.01 0.02 -0.01 0.00 0.00 0.01 0.00 0.02 13 1 -0.03 0.04 0.00 -0.01 0.00 0.00 -0.02 -0.03 0.03 14 1 0.02 0.01 -0.04 0.00 0.00 0.00 0.02 0.02 0.01 15 8 0.13 0.00 0.18 -0.33 0.00 0.26 0.00 -0.02 0.00 16 6 0.05 0.03 0.11 0.11 -0.03 -0.04 0.22 0.17 0.11 17 6 0.05 -0.03 0.11 0.11 0.03 -0.04 -0.22 0.17 -0.11 18 1 0.31 -0.09 0.15 -0.01 0.25 0.14 0.41 0.19 0.20 19 1 0.31 0.09 0.15 -0.01 -0.25 0.13 -0.41 0.19 -0.20 20 6 -0.26 -0.04 -0.36 -0.06 0.39 -0.06 0.09 -0.05 0.31 21 8 0.05 -0.06 0.09 0.13 0.37 -0.06 -0.09 -0.10 -0.03 22 6 -0.26 0.04 -0.36 -0.06 -0.39 -0.06 -0.09 -0.05 -0.31 23 8 0.05 0.06 0.09 0.13 -0.37 -0.06 0.09 -0.10 0.03 19 20 21 A A A Frequencies -- 773.3369 800.3392 801.8578 Red. masses -- 6.3600 1.2580 1.1393 Frc consts -- 2.2410 0.4748 0.4316 IR Inten -- 2.2949 0.8486 62.6680 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 -0.06 0.01 -0.01 2 6 0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 3 6 -0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 4 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 -0.06 -0.01 -0.01 5 1 -0.04 -0.03 -0.01 0.12 0.02 0.06 0.40 -0.06 0.22 6 1 0.04 -0.03 0.01 0.12 -0.02 0.06 0.40 0.06 0.22 7 1 0.13 0.05 0.12 0.06 0.05 0.03 0.39 0.08 0.27 8 1 -0.13 0.05 -0.12 0.06 -0.05 0.03 0.39 -0.08 0.27 9 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 -0.02 10 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 0.12 0.08 0.01 11 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 -0.03 -0.07 0.11 12 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 -0.02 13 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 0.12 -0.08 0.01 14 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 -0.03 0.07 0.11 15 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 16 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 -0.01 0.01 -0.03 17 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 -0.01 -0.01 -0.03 18 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 -0.08 0.01 -0.06 19 1 0.19 0.26 0.34 -0.23 0.03 -0.19 -0.08 -0.01 -0.06 20 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 21 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 23 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 879.7028 895.8687 974.0206 Red. masses -- 1.5253 1.1396 1.5958 Frc consts -- 0.6955 0.5389 0.8920 IR Inten -- 1.6625 15.7339 0.1952 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.08 0.05 0.01 0.04 -0.10 -0.04 0.03 2 6 -0.02 -0.08 -0.02 0.02 -0.02 0.01 -0.01 0.08 -0.01 3 6 0.02 -0.08 0.02 0.02 0.02 0.01 0.01 0.08 0.01 4 6 0.01 0.05 0.08 0.05 -0.01 0.04 0.10 -0.04 -0.03 5 1 0.17 0.01 0.01 -0.35 0.05 -0.18 0.22 -0.05 0.21 6 1 -0.17 0.01 -0.01 -0.35 -0.05 -0.18 -0.22 -0.05 -0.21 7 1 -0.45 -0.18 -0.37 0.21 0.06 0.19 -0.32 0.01 -0.14 8 1 0.45 -0.18 0.37 0.21 -0.06 0.19 0.32 0.01 0.14 9 6 0.07 0.02 0.01 -0.02 0.00 -0.01 -0.07 -0.03 -0.01 10 1 -0.12 0.02 0.01 0.06 0.09 0.03 0.09 -0.07 -0.02 11 1 0.15 0.02 -0.19 -0.01 -0.11 0.09 -0.12 -0.03 0.14 12 6 -0.07 0.02 -0.01 -0.02 0.00 -0.01 0.07 -0.03 0.01 13 1 0.12 0.02 -0.01 0.06 -0.09 0.03 -0.09 -0.07 0.02 14 1 -0.15 0.02 0.20 -0.01 0.11 0.09 0.12 -0.03 -0.14 15 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.02 0.00 16 6 0.01 0.04 0.00 0.00 0.02 -0.02 -0.05 0.00 -0.01 17 6 -0.01 0.04 0.00 0.00 -0.02 -0.02 0.05 0.00 0.01 18 1 -0.01 0.06 0.00 -0.35 -0.09 -0.31 0.30 0.15 0.31 19 1 0.02 0.06 0.00 -0.35 0.09 -0.31 -0.30 0.15 -0.31 20 6 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 21 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 6 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 23 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 980.7653 982.9147 995.1604 Red. masses -- 1.3121 1.4260 1.8997 Frc consts -- 0.7436 0.8117 1.1085 IR Inten -- 1.7837 6.1662 0.0644 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 -0.11 0.02 -0.07 -0.04 -0.06 0.08 2 6 0.06 -0.04 0.05 0.02 -0.02 0.01 0.00 0.12 0.00 3 6 0.06 0.04 0.05 -0.02 -0.02 -0.01 0.00 0.12 0.00 4 6 -0.05 0.00 0.00 0.11 0.02 0.07 0.04 -0.06 -0.08 5 1 0.19 -0.01 0.14 0.49 -0.03 0.26 -0.10 -0.08 0.02 6 1 0.19 0.01 0.15 -0.49 -0.03 -0.26 0.10 -0.08 -0.02 7 1 -0.38 -0.05 -0.23 0.19 0.03 0.14 -0.26 0.06 -0.14 8 1 -0.38 0.05 -0.23 -0.20 0.03 -0.14 0.26 0.06 0.14 9 6 0.01 0.03 -0.03 -0.02 0.01 -0.01 0.00 -0.04 0.08 10 1 0.05 0.18 0.03 0.02 0.03 0.00 -0.24 -0.06 0.08 11 1 0.07 -0.16 0.01 -0.04 0.01 0.06 0.11 -0.13 -0.14 12 6 0.01 -0.03 -0.03 0.02 0.00 0.01 0.00 -0.04 -0.08 13 1 0.05 -0.18 0.03 -0.02 0.03 0.00 0.24 -0.06 -0.08 14 1 0.07 0.16 0.01 0.04 0.01 -0.06 -0.11 -0.13 0.14 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 0.01 0.00 0.03 0.03 0.00 0.02 0.06 0.01 0.04 17 6 0.01 0.00 0.03 -0.03 0.00 -0.02 -0.06 0.01 -0.04 18 1 -0.24 -0.18 -0.27 -0.22 -0.11 -0.22 -0.34 -0.15 -0.31 19 1 -0.24 0.18 -0.27 0.22 -0.11 0.22 0.33 -0.15 0.31 20 6 -0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 0.01 21 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 6 -0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 -0.01 23 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7473 1060.4032 1071.3735 Red. masses -- 2.1776 1.6523 1.9844 Frc consts -- 1.4382 1.0946 1.3420 IR Inten -- 1.7686 2.3322 7.1757 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.02 -0.05 0.01 0.04 0.02 0.00 0.00 2 6 -0.07 -0.07 0.02 0.04 -0.04 0.04 -0.04 -0.01 -0.02 3 6 -0.07 0.07 0.02 -0.04 -0.04 -0.04 0.04 -0.01 0.02 4 6 -0.01 -0.02 0.02 0.05 0.00 -0.04 -0.02 0.00 0.00 5 1 -0.08 0.16 0.08 -0.03 0.20 0.18 -0.03 0.02 -0.02 6 1 -0.09 -0.16 0.08 0.03 0.20 -0.17 0.03 0.02 0.02 7 1 -0.25 0.09 0.45 0.21 0.01 0.08 -0.04 -0.03 -0.04 8 1 -0.25 -0.09 0.45 -0.22 0.01 -0.08 0.04 -0.03 0.04 9 6 0.10 0.14 -0.07 0.01 0.01 0.12 -0.03 0.00 -0.04 10 1 0.08 0.18 -0.04 -0.40 0.13 0.16 0.11 0.04 -0.02 11 1 0.07 0.17 -0.08 0.11 0.08 -0.20 -0.09 0.00 0.15 12 6 0.10 -0.14 -0.07 -0.01 0.01 -0.12 0.03 0.00 0.04 13 1 0.08 -0.18 -0.04 0.40 0.13 -0.16 -0.11 0.04 0.02 14 1 0.08 -0.17 -0.08 -0.11 0.07 0.20 0.09 0.00 -0.15 15 8 -0.03 0.00 0.01 0.00 0.06 0.00 0.00 0.17 0.00 16 6 0.03 0.01 -0.05 -0.04 -0.02 0.00 -0.06 -0.03 0.09 17 6 0.03 -0.01 -0.05 0.04 -0.02 0.00 0.06 -0.03 -0.09 18 1 0.05 0.19 0.11 0.06 0.19 0.22 -0.56 0.30 0.08 19 1 0.05 -0.20 0.11 -0.05 0.19 -0.22 0.56 0.30 -0.08 20 6 -0.01 -0.01 0.02 -0.01 -0.01 0.01 -0.03 -0.03 0.05 21 8 -0.01 -0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 22 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.03 -0.03 -0.05 23 8 -0.01 0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 31 32 33 A A A Frequencies -- 1094.0544 1099.5318 1099.7020 Red. masses -- 1.5964 2.3372 1.7801 Frc consts -- 1.1258 1.6648 1.2684 IR Inten -- 5.1825 7.7908 13.9769 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.05 2 6 0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 0.03 3 6 0.03 0.00 0.00 -0.01 0.00 0.00 -0.10 0.08 -0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 5 1 0.02 -0.03 -0.01 0.01 0.01 0.00 0.14 -0.34 -0.19 6 1 0.02 0.03 -0.01 0.00 -0.02 0.01 -0.14 -0.34 0.19 7 1 -0.03 -0.03 -0.16 -0.03 0.01 0.06 0.05 0.11 0.16 8 1 -0.03 0.03 -0.16 -0.04 0.00 0.05 -0.05 0.11 -0.16 9 6 -0.03 -0.03 0.02 0.02 0.02 -0.01 0.10 -0.01 -0.02 10 1 -0.06 0.05 0.05 0.00 0.03 0.00 0.08 -0.25 -0.10 11 1 0.05 -0.19 -0.01 0.00 0.02 0.03 0.23 -0.18 -0.23 12 6 -0.03 0.03 0.02 0.01 -0.02 0.00 -0.10 -0.01 0.02 13 1 -0.06 -0.05 0.05 -0.01 -0.04 0.01 -0.08 -0.25 0.10 14 1 0.05 0.19 -0.01 -0.02 -0.03 0.04 -0.23 -0.18 0.22 15 8 -0.03 0.00 0.02 0.16 0.00 -0.10 0.00 0.06 0.00 16 6 0.11 0.03 -0.06 -0.12 0.01 0.10 -0.04 -0.02 -0.01 17 6 0.11 -0.03 -0.06 -0.12 -0.01 0.10 0.04 -0.02 0.00 18 1 -0.27 0.55 0.16 -0.42 0.43 0.29 0.02 0.12 0.14 19 1 -0.27 -0.55 0.16 -0.43 -0.42 0.28 -0.01 0.13 -0.15 20 6 -0.03 -0.02 0.01 0.00 0.04 -0.03 0.00 -0.02 0.00 21 8 -0.02 -0.05 0.02 0.04 0.06 -0.02 0.00 -0.02 0.00 22 6 -0.03 0.02 0.01 0.00 -0.04 -0.03 0.00 -0.01 0.00 23 8 -0.02 0.05 0.02 0.04 -0.07 -0.02 0.00 -0.02 0.00 34 35 36 A A A Frequencies -- 1165.4659 1170.7334 1182.0106 Red. masses -- 1.2128 1.1503 1.2224 Frc consts -- 0.9706 0.9289 1.0063 IR Inten -- 1.6779 1.5645 0.7492 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.04 0.00 -0.01 0.00 -0.01 -0.02 0.04 2 6 0.01 -0.04 0.02 -0.02 0.00 0.00 -0.05 -0.04 -0.01 3 6 0.01 0.04 0.02 0.02 0.00 0.00 -0.05 0.04 -0.01 4 6 -0.02 0.03 0.04 0.00 -0.01 0.00 -0.01 0.02 0.04 5 1 -0.03 -0.01 0.05 0.01 -0.05 -0.02 -0.13 0.38 0.25 6 1 -0.03 0.01 0.05 -0.01 -0.05 0.02 -0.13 -0.38 0.25 7 1 0.05 0.03 -0.19 0.09 0.00 -0.12 0.28 0.05 -0.34 8 1 0.05 -0.03 -0.19 -0.09 0.00 0.12 0.28 -0.05 -0.34 9 6 0.00 0.00 -0.05 0.04 0.00 0.07 0.04 -0.02 -0.02 10 1 0.26 -0.35 -0.18 0.05 -0.41 -0.09 0.00 0.11 0.03 11 1 -0.22 0.36 0.16 -0.16 0.51 0.07 0.12 -0.14 -0.11 12 6 0.00 0.00 -0.05 -0.04 0.00 -0.07 0.04 0.02 -0.02 13 1 0.26 0.35 -0.19 -0.05 -0.41 0.09 0.00 -0.11 0.03 14 1 -0.22 -0.36 0.16 0.16 0.51 -0.07 0.12 0.14 -0.11 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 17 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 18 1 -0.12 0.06 -0.03 -0.03 0.00 -0.01 0.06 0.00 0.04 19 1 -0.12 -0.06 -0.03 0.03 0.00 0.01 0.06 0.00 0.04 20 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5471 1204.0872 1208.8404 Red. masses -- 1.4137 1.1538 3.0360 Frc consts -- 1.2025 0.9856 2.6139 IR Inten -- 1.1225 34.3005 232.7476 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 2 6 0.03 0.08 0.02 -0.01 0.01 0.02 -0.02 0.00 0.00 3 6 0.03 -0.08 0.02 0.00 0.01 -0.02 0.02 0.00 0.00 4 6 0.02 -0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 5 1 -0.04 0.56 0.24 0.06 -0.30 -0.15 0.02 -0.15 -0.08 6 1 -0.04 -0.56 0.24 -0.06 -0.30 0.15 -0.02 -0.15 0.08 7 1 -0.14 -0.09 0.15 0.33 0.01 -0.46 0.19 0.00 -0.31 8 1 -0.14 0.09 0.15 -0.33 0.01 0.46 -0.19 0.00 0.31 9 6 -0.02 -0.04 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 10 1 -0.02 -0.08 -0.01 -0.06 0.21 0.06 -0.02 0.13 0.04 11 1 -0.13 0.12 0.13 -0.01 -0.01 0.00 -0.03 0.04 0.01 12 6 -0.02 0.04 0.00 0.02 0.01 0.01 0.02 0.01 0.00 13 1 -0.02 0.08 -0.01 0.06 0.21 -0.06 0.02 0.13 -0.04 14 1 -0.13 -0.11 0.13 0.01 -0.01 0.00 0.03 0.04 -0.01 15 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 16 6 0.02 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.05 -0.02 17 6 0.02 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.05 0.02 18 1 -0.07 0.00 -0.04 -0.04 0.08 0.06 0.32 -0.33 -0.16 19 1 -0.07 0.01 -0.04 0.04 0.08 -0.06 -0.32 -0.33 0.16 20 6 0.00 0.00 0.00 -0.03 0.03 0.02 0.12 -0.14 -0.10 21 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.01 22 6 0.00 0.00 0.00 0.03 0.03 -0.02 -0.12 -0.14 0.10 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.01 40 41 42 A A A Frequencies -- 1240.4260 1306.5548 1335.6785 Red. masses -- 1.1164 2.8472 1.3215 Frc consts -- 1.0121 2.8636 1.3891 IR Inten -- 2.6952 10.9404 0.0580 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.00 0.01 0.01 0.01 -0.06 -0.04 2 6 0.00 0.02 0.01 -0.02 0.00 0.00 0.05 0.02 -0.06 3 6 0.00 -0.02 0.01 0.02 0.00 0.00 -0.05 0.02 0.06 4 6 0.01 0.01 -0.02 0.00 0.01 -0.01 -0.01 -0.06 0.04 5 1 0.02 -0.04 -0.04 0.01 -0.08 -0.05 -0.07 0.39 0.22 6 1 0.02 0.04 -0.04 -0.01 -0.08 0.05 0.07 0.39 -0.22 7 1 0.17 -0.01 -0.20 -0.05 -0.01 0.02 0.21 0.02 -0.30 8 1 0.17 0.01 -0.20 0.05 -0.01 -0.02 -0.21 0.02 0.30 9 6 0.00 0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 10 1 -0.25 0.39 0.14 -0.02 0.01 0.01 0.15 -0.22 -0.10 11 1 -0.19 0.35 0.16 -0.04 0.03 0.05 0.11 -0.21 -0.07 12 6 0.00 -0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 13 1 -0.25 -0.39 0.14 0.02 0.01 -0.01 -0.15 -0.22 0.10 14 1 -0.19 -0.35 0.16 0.04 0.03 -0.05 -0.11 -0.21 0.07 15 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 16 6 0.02 -0.01 0.00 0.19 -0.08 -0.16 0.01 -0.01 -0.01 17 6 0.02 0.01 0.00 -0.19 -0.08 0.16 -0.01 -0.01 0.01 18 1 -0.03 0.00 -0.02 -0.23 0.56 0.17 -0.03 0.04 0.01 19 1 -0.03 0.00 -0.02 0.23 0.56 -0.17 0.03 0.04 -0.01 20 6 0.00 0.00 0.00 0.08 -0.04 -0.05 0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.02 0.05 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.08 -0.04 0.05 -0.01 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 0.05 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4380 1391.4414 1403.8657 Red. masses -- 3.4392 1.3664 1.4315 Frc consts -- 3.9232 1.5587 1.6622 IR Inten -- 163.5330 46.7361 10.5353 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 -0.01 0.01 0.02 -0.02 2 6 -0.01 -0.01 0.01 0.01 0.02 0.00 0.02 0.04 0.00 3 6 0.01 -0.02 0.00 -0.01 0.01 0.01 0.02 -0.04 0.00 4 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.01 -0.02 -0.02 5 1 0.00 -0.03 -0.03 -0.01 0.04 0.02 0.01 0.04 0.00 6 1 -0.01 -0.04 0.01 0.01 0.04 -0.03 0.01 -0.04 0.00 7 1 0.03 -0.02 -0.02 -0.01 0.01 0.01 0.10 -0.04 -0.10 8 1 0.00 -0.01 0.00 0.02 0.02 -0.01 0.10 0.04 -0.10 9 6 0.01 0.05 -0.01 -0.03 -0.05 0.02 -0.08 0.08 0.05 10 1 -0.27 -0.16 -0.06 0.46 0.24 0.09 0.48 0.12 0.03 11 1 -0.04 -0.16 0.25 0.07 0.26 -0.43 0.11 0.17 -0.42 12 6 -0.04 0.04 0.02 0.03 -0.05 -0.02 -0.08 -0.08 0.05 13 1 0.44 -0.23 0.08 -0.40 0.22 -0.08 0.48 -0.12 0.03 14 1 0.07 -0.25 -0.42 -0.06 0.23 0.38 0.11 -0.17 -0.42 15 8 0.16 0.00 -0.11 0.05 0.00 -0.04 -0.01 0.00 0.01 16 6 0.07 -0.01 -0.05 0.02 -0.01 -0.02 0.00 0.00 0.01 17 6 0.07 0.02 -0.05 0.02 0.00 -0.02 0.00 0.00 0.01 18 1 0.16 -0.16 -0.10 0.01 -0.03 -0.04 -0.04 0.02 0.00 19 1 0.11 0.13 -0.11 0.07 0.06 -0.03 -0.04 -0.02 0.00 20 6 -0.20 0.13 0.14 -0.07 0.04 0.05 0.02 -0.01 -0.01 21 8 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.20 -0.13 0.14 -0.06 -0.04 0.04 0.02 0.01 -0.01 23 8 0.01 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.2526 1441.4145 1479.9182 Red. masses -- 2.1057 2.3167 5.6582 Frc consts -- 2.4604 2.8360 7.3014 IR Inten -- 1.5082 3.1189 98.1854 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 -0.05 -0.04 -0.04 0.14 0.07 2 6 0.03 0.05 -0.01 0.07 0.08 -0.04 0.15 -0.06 -0.07 3 6 0.03 -0.05 -0.01 -0.07 0.08 0.04 0.15 0.06 -0.07 4 6 0.00 -0.01 0.00 -0.01 -0.05 0.04 -0.04 -0.14 0.08 5 1 0.00 0.07 0.03 -0.03 0.24 0.13 -0.05 0.06 0.01 6 1 0.00 -0.07 0.03 0.03 0.24 -0.13 -0.05 -0.06 0.01 7 1 0.18 -0.04 -0.16 0.01 0.07 -0.06 -0.12 0.01 -0.11 8 1 0.18 0.04 -0.16 -0.01 0.07 0.06 -0.12 -0.01 -0.11 9 6 -0.03 0.21 0.02 0.14 -0.11 -0.11 -0.05 0.00 0.02 10 1 -0.21 -0.37 -0.16 -0.26 0.35 0.10 -0.08 0.10 0.05 11 1 0.05 -0.34 0.24 -0.17 0.30 0.19 -0.13 0.16 0.09 12 6 -0.03 -0.21 0.02 -0.14 -0.11 0.11 -0.05 0.00 0.02 13 1 -0.21 0.37 -0.16 0.26 0.35 -0.10 -0.08 -0.10 0.05 14 1 0.05 0.34 0.24 0.17 0.30 -0.19 -0.13 -0.16 0.09 15 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 0.37 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 -0.37 -0.04 18 1 0.02 -0.01 0.00 0.00 0.01 0.01 0.43 0.07 -0.01 19 1 0.02 0.01 0.00 0.00 0.01 -0.01 0.43 -0.07 -0.01 20 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.03 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 22 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 49 50 51 A A A Frequencies -- 1544.9565 1672.4307 1695.3520 Red. masses -- 4.5390 9.5405 8.4342 Frc consts -- 6.3833 15.7224 14.2828 IR Inten -- 2.8075 13.5867 18.2347 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.24 -0.11 -0.07 0.43 0.17 -0.14 0.19 0.31 2 6 -0.15 0.01 0.23 0.12 -0.13 -0.17 0.21 -0.14 -0.34 3 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 -0.21 -0.13 0.34 4 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 0.14 0.19 -0.31 5 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 -0.04 -0.30 0.00 6 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 0.04 -0.30 0.00 7 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 0.11 -0.15 -0.08 8 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 -0.11 -0.15 0.08 9 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 0.07 -0.01 -0.06 10 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 0.14 -0.05 -0.04 11 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 0.03 -0.01 -0.04 12 6 0.06 0.03 -0.06 -0.03 0.01 0.01 -0.07 -0.01 0.06 13 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 -0.14 -0.05 0.04 14 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 -0.03 -0.01 0.04 15 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 16 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 0.02 0.00 0.00 17 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 -0.02 0.01 0.00 18 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 -0.05 -0.01 -0.04 19 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 0.05 -0.01 0.04 20 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3293 2175.7527 2985.5438 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1660 35.9172 5.7042 IR Inten -- 616.8349 199.8630 0.5082 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 8 1 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 11 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 -0.19 -0.20 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 14 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 -0.19 0.20 15 8 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 16 6 -0.03 0.04 0.03 -0.06 -0.01 0.04 0.00 0.00 0.00 17 6 0.03 0.04 -0.03 -0.06 0.01 0.04 0.00 0.00 0.00 18 1 0.00 -0.02 -0.03 -0.02 -0.07 0.03 0.00 0.00 0.00 19 1 0.00 -0.02 0.03 -0.02 0.07 0.03 0.00 0.00 0.00 20 6 -0.27 -0.49 0.17 0.24 0.53 -0.15 0.00 0.00 0.00 21 8 0.15 0.34 -0.10 -0.14 -0.31 0.09 0.00 0.00 0.00 22 6 0.27 -0.49 -0.17 0.24 -0.53 -0.15 0.00 0.00 0.00 23 8 -0.15 0.34 0.10 -0.14 0.31 0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0624 3078.3719 3079.2626 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8567 5.8770 IR Inten -- 11.2915 6.3402 2.0292 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 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 0.02 0.03 -0.03 10 1 0.00 -0.14 0.36 0.04 -0.19 0.55 0.04 -0.19 0.54 11 1 0.51 0.20 0.21 -0.34 -0.12 -0.17 -0.36 -0.13 -0.18 12 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 -0.02 0.03 0.03 13 1 0.00 0.14 0.36 0.04 0.19 0.55 -0.04 -0.18 -0.53 14 1 0.51 -0.20 0.21 -0.34 0.12 -0.17 0.36 -0.13 0.17 15 8 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 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 -- 3164.4812 3165.4502 3179.4879 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3637 6.3609 6.4200 IR Inten -- 49.5665 10.5775 46.0900 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.01 0.00 -0.01 0.02 0.03 -0.04 2 6 -0.01 -0.05 -0.01 -0.01 -0.06 -0.01 0.00 0.01 0.00 3 6 0.01 -0.06 0.01 -0.01 0.05 -0.01 0.00 0.01 0.00 4 6 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.02 0.03 0.04 5 1 -0.07 -0.08 0.11 -0.09 -0.10 0.14 -0.31 -0.35 0.51 6 1 0.07 -0.08 -0.12 -0.08 0.09 0.13 0.31 -0.35 -0.51 7 1 -0.10 0.70 -0.07 0.09 -0.64 0.07 0.02 -0.15 0.02 8 1 0.09 0.65 0.07 0.10 0.69 0.07 -0.02 -0.16 -0.02 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 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 19 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 20 6 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 -- 3189.8592 3220.1968 3227.0032 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5155 6.6019 6.6720 IR Inten -- 73.8306 52.8267 86.2511 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 0.02 6 1 -0.30 0.35 0.50 0.00 0.00 0.00 -0.01 0.01 0.02 7 1 -0.03 0.18 -0.02 0.00 -0.02 0.00 0.00 0.02 0.00 8 1 -0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 0.04 -0.04 -0.02 -0.04 0.04 17 6 0.00 0.00 0.00 -0.02 0.04 0.04 -0.02 0.04 0.04 18 1 -0.01 -0.02 0.02 -0.28 -0.42 0.50 0.27 0.41 -0.50 19 1 -0.01 0.02 0.02 0.27 -0.42 -0.50 0.27 -0.42 -0.50 20 6 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 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 -- 1434.869452103.188632772.47625 X 0.99984 -0.00002 -0.01764 Y 0.00002 1.00000 0.00001 Z 0.01764 -0.00001 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25777 0.85810 0.65095 1 imaginary frequencies ignored. Zero-point vibrational energy 485714.7 (Joules/Mol) 116.08859 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.84 160.77 163.46 239.45 270.57 (Kelvin) 319.08 347.44 489.69 564.41 643.98 708.44 790.84 839.09 864.12 975.28 1004.75 1053.70 1112.66 1151.51 1153.69 1265.69 1288.95 1401.40 1411.10 1414.19 1431.81 1523.30 1525.68 1541.47 1574.10 1581.98 1582.22 1676.84 1684.42 1700.65 1728.76 1732.41 1739.25 1784.69 1879.84 1921.74 2001.97 2001.97 2019.85 2026.16 2073.87 2129.27 2222.85 2406.25 2439.23 3020.46 3130.42 4295.53 4327.93 4429.09 4430.37 4552.98 4554.37 4574.57 4589.49 4633.14 4642.93 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148856 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144627 Sum of electronic and thermal Free Energies= 0.097351 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.445 99.501 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.483 27.559 Vibration 1 0.597 1.972 4.378 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.475 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.210 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.339864D-68 -68.468695 -157.654996 Total V=0 0.421436D+17 16.624732 38.279860 Vib (Bot) 0.351450D-82 -82.454136 -189.857665 Vib (Bot) 1 0.330601D+01 0.519304 1.195741 Vib (Bot) 2 0.183228D+01 0.262992 0.605562 Vib (Bot) 3 0.180132D+01 0.255592 0.588522 Vib (Bot) 4 0.121228D+01 0.083602 0.192501 Vib (Bot) 5 0.106500D+01 0.027351 0.062978 Vib (Bot) 6 0.891251D+00 -0.050000 -0.115130 Vib (Bot) 7 0.811428D+00 -0.090750 -0.208959 Vib (Bot) 8 0.545443D+00 -0.263251 -0.606157 Vib (Bot) 9 0.456904D+00 -0.340175 -0.783281 Vib (Bot) 10 0.383887D+00 -0.415797 -0.957408 Vib (Bot) 11 0.336036D+00 -0.473614 -1.090537 Vib (Bot) 12 0.285599D+00 -0.544244 -1.253168 Vib (Bot) 13 0.260450D+00 -0.584275 -1.345343 Vib (Bot) 14 0.248468D+00 -0.604729 -1.392441 Vib (V=0) 0.435803D+03 2.639291 6.077191 Vib (V=0) 1 0.384360D+01 0.584739 1.346410 Vib (V=0) 2 0.239928D+01 0.380080 0.875167 Vib (V=0) 3 0.236943D+01 0.374644 0.862649 Vib (V=0) 4 0.181134D+01 0.258000 0.594068 Vib (V=0) 5 0.167653D+01 0.224412 0.516729 Vib (V=0) 6 0.152192D+01 0.182393 0.419975 Vib (V=0) 7 0.145311D+01 0.162298 0.373705 Vib (V=0) 8 0.123994D+01 0.093400 0.215061 Vib (V=0) 9 0.117732D+01 0.070894 0.163240 Vib (V=0) 10 0.113037D+01 0.053221 0.122547 Vib (V=0) 11 0.110243D+01 0.042350 0.097516 Vib (V=0) 12 0.107582D+01 0.031739 0.073081 Vib (V=0) 13 0.106377D+01 0.026847 0.061817 Vib (V=0) 14 0.105833D+01 0.024623 0.056696 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103544D+07 6.015126 13.850339 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023681 -0.000015136 -0.000025556 2 6 -0.000005097 0.000004202 -0.000011003 3 6 -0.000009211 -0.000010331 0.000001895 4 6 0.000010397 0.000017226 0.000006978 5 1 -0.000005358 0.000000447 0.000013457 6 1 -0.000004314 -0.000003173 0.000002579 7 1 -0.000003600 -0.000003259 -0.000000033 8 1 -0.000012374 -0.000011738 0.000011922 9 6 0.000000240 0.000006801 0.000000891 10 1 -0.000000221 -0.000000276 -0.000000146 11 1 -0.000000318 -0.000002450 -0.000000366 12 6 0.000006449 -0.000008838 0.000005970 13 1 -0.000000613 0.000000623 0.000002817 14 1 -0.000002037 0.000001622 -0.000000878 15 8 0.000012689 -0.000009973 0.000006381 16 6 0.000009288 -0.000070565 -0.000028594 17 6 -0.000017786 0.000065537 0.000025094 18 1 0.000004930 -0.000003351 -0.000003868 19 1 0.000007016 0.000009358 -0.000000492 20 6 -0.000010341 0.000032149 -0.000011191 21 8 -0.000014149 0.000016514 0.000007329 22 6 0.000009197 -0.000010010 -0.000003105 23 8 0.000001533 -0.000005378 -0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070565 RMS 0.000015611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065728 RMS 0.000008107 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 --- -0.06633 0.00127 0.00420 0.00818 0.00874 Eigenvalues --- 0.01084 0.01171 0.01252 0.01808 0.01833 Eigenvalues --- 0.02287 0.02375 0.02496 0.03112 0.03415 Eigenvalues --- 0.03425 0.03521 0.03707 0.03752 0.03844 Eigenvalues --- 0.03868 0.04382 0.04923 0.04970 0.05169 Eigenvalues --- 0.05806 0.07199 0.07236 0.07874 0.07963 Eigenvalues --- 0.08726 0.10412 0.11071 0.11131 0.11740 Eigenvalues --- 0.13288 0.14510 0.16722 0.17270 0.25169 Eigenvalues --- 0.30784 0.31501 0.31748 0.32144 0.33623 Eigenvalues --- 0.34561 0.35180 0.35263 0.35500 0.36198 Eigenvalues --- 0.37231 0.37826 0.38933 0.39521 0.40343 Eigenvalues --- 0.40586 0.44243 0.49744 0.53868 0.60795 Eigenvalues --- 0.67281 1.17458 1.18352 Eigenvectors required to have negative eigenvalues: R10 R6 R19 D71 D73 1 -0.57046 -0.57033 0.14526 0.13517 -0.13515 R2 R7 R1 D31 D2 1 -0.12682 0.12595 0.12593 -0.11274 0.11271 Angle between quadratic step and forces= 69.57 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021227 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63249 -0.00002 0.00000 -0.00001 -0.00001 2.63249 R2 2.64040 0.00000 0.00000 0.00001 0.00001 2.64040 R3 2.07991 0.00000 0.00000 -0.00002 -0.00002 2.07989 R4 2.08315 0.00000 0.00000 0.00002 0.00002 2.08317 R5 2.81668 0.00000 0.00000 0.00001 0.00001 2.81670 R6 4.08644 0.00001 0.00000 -0.00012 -0.00012 4.08632 R7 2.63251 -0.00001 0.00000 -0.00002 -0.00002 2.63249 R8 2.08317 0.00000 0.00000 -0.00001 -0.00001 2.08317 R9 2.81669 0.00000 0.00000 0.00000 0.00000 2.81670 R10 4.08625 0.00001 0.00000 0.00007 0.00007 4.08632 R11 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R12 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R13 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R14 2.87797 0.00000 0.00000 0.00001 0.00001 2.87799 R15 2.12109 0.00000 0.00000 -0.00001 -0.00001 2.12108 R16 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R17 2.66261 -0.00003 0.00000 -0.00006 -0.00006 2.66255 R18 2.66257 -0.00002 0.00000 -0.00002 -0.00002 2.66255 R19 2.66176 -0.00007 0.00000 -0.00011 -0.00011 2.66166 R20 2.06533 0.00000 0.00000 0.00001 0.00001 2.06534 R21 2.81426 0.00000 0.00000 -0.00002 -0.00002 2.81424 R22 2.06533 0.00000 0.00000 0.00001 0.00001 2.06534 R23 2.81419 0.00000 0.00000 0.00005 0.00005 2.81424 R24 2.30655 -0.00002 0.00000 -0.00001 -0.00001 2.30654 R25 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 2.06327 0.00000 0.00000 0.00000 0.00000 2.06326 A2 2.10713 0.00000 0.00000 0.00003 0.00003 2.10716 A3 2.10010 0.00000 0.00000 0.00003 0.00003 2.10013 A4 2.09399 0.00000 0.00000 -0.00007 -0.00007 2.09392 A5 2.09302 0.00001 0.00000 0.00000 0.00000 2.09302 A6 1.68872 -0.00001 0.00000 -0.00011 -0.00011 1.68861 A7 2.02912 0.00000 0.00000 -0.00005 -0.00005 2.02907 A8 1.71070 0.00001 0.00000 0.00040 0.00040 1.71110 A9 1.65518 0.00000 0.00000 0.00002 0.00002 1.65520 A10 2.09395 0.00000 0.00000 -0.00003 -0.00003 2.09392 A11 2.09300 0.00000 0.00000 0.00002 0.00002 2.09302 A12 1.68858 0.00000 0.00000 0.00003 0.00003 1.68861 A13 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A14 1.71105 0.00000 0.00000 0.00004 0.00004 1.71110 A15 1.65523 0.00000 0.00000 -0.00003 -0.00003 1.65520 A16 2.06325 0.00000 0.00000 0.00001 0.00001 2.06326 A17 2.10015 0.00000 0.00000 -0.00003 -0.00003 2.10013 A18 2.10713 0.00000 0.00000 0.00003 0.00003 2.10716 A19 1.92130 0.00000 0.00000 0.00001 0.00001 1.92130 A20 1.87547 0.00000 0.00000 -0.00001 -0.00001 1.87546 A21 1.98199 0.00000 0.00000 0.00001 0.00001 1.98199 A22 1.85769 0.00000 0.00000 0.00001 0.00001 1.85771 A23 1.91889 0.00000 0.00000 0.00001 0.00001 1.91890 A24 1.90380 0.00000 0.00000 -0.00003 -0.00003 1.90377 A25 1.98200 -0.00001 0.00000 -0.00001 -0.00001 1.98199 A26 1.92127 0.00000 0.00000 0.00003 0.00003 1.92130 A27 1.87548 0.00000 0.00000 -0.00002 -0.00002 1.87546 A28 1.91889 0.00000 0.00000 0.00001 0.00001 1.91890 A29 1.90380 0.00000 0.00000 -0.00002 -0.00002 1.90377 A30 1.85769 0.00000 0.00000 0.00002 0.00002 1.85771 A31 1.88436 -0.00002 0.00000 -0.00002 -0.00002 1.88433 A32 1.87776 0.00000 0.00000 -0.00018 -0.00018 1.87757 A33 1.54660 0.00001 0.00000 0.00011 0.00011 1.54671 A34 1.74557 0.00000 0.00000 0.00015 0.00015 1.74572 A35 2.20175 0.00000 0.00000 -0.00005 -0.00005 2.20170 A36 1.86741 0.00001 0.00000 0.00007 0.00007 1.86748 A37 2.10335 0.00000 0.00000 -0.00006 -0.00006 2.10329 A38 1.87735 0.00002 0.00000 0.00022 0.00022 1.87757 A39 1.54665 0.00000 0.00000 0.00006 0.00006 1.54671 A40 1.74581 -0.00001 0.00000 -0.00009 -0.00009 1.74572 A41 2.20178 0.00000 0.00000 -0.00008 -0.00008 2.20170 A42 1.86755 -0.00001 0.00000 -0.00007 -0.00007 1.86748 A43 2.10323 0.00001 0.00000 0.00005 0.00005 2.10329 A44 1.90267 0.00002 0.00000 0.00005 0.00005 1.90272 A45 2.02844 -0.00002 0.00000 -0.00005 -0.00005 2.02839 A46 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A47 1.90274 0.00000 0.00000 -0.00002 -0.00002 1.90272 A48 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A49 2.35201 0.00000 0.00000 0.00002 0.00002 2.35203 D1 -2.95318 -0.00001 0.00000 -0.00040 -0.00040 -2.95357 D2 0.58783 0.00000 0.00000 -0.00005 -0.00005 0.58778 D3 -1.14985 0.00001 0.00000 -0.00001 -0.00001 -1.14986 D4 0.01845 0.00000 0.00000 0.00000 0.00000 0.01845 D5 -2.72372 0.00001 0.00000 0.00034 0.00034 -2.72339 D6 1.82178 0.00001 0.00000 0.00038 0.00038 1.82216 D7 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D8 2.97251 0.00001 0.00000 0.00023 0.00023 2.97273 D9 -2.97243 0.00000 0.00000 -0.00030 -0.00030 -2.97273 D10 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D11 -0.56212 0.00000 0.00000 -0.00008 -0.00008 -0.56220 D12 -2.72203 0.00000 0.00000 -0.00011 -0.00011 -2.72214 D13 1.54498 0.00000 0.00000 -0.00013 -0.00013 1.54484 D14 2.96454 0.00001 0.00000 0.00025 0.00025 2.96480 D15 0.80463 0.00001 0.00000 0.00023 0.00023 0.80486 D16 -1.21155 0.00000 0.00000 0.00020 0.00020 -1.21134 D17 1.19466 -0.00001 0.00000 -0.00020 -0.00020 1.19446 D18 -0.96525 -0.00001 0.00000 -0.00023 -0.00023 -0.96548 D19 -2.98143 -0.00001 0.00000 -0.00025 -0.00025 -2.98168 D20 1.00395 0.00000 0.00000 0.00007 0.00007 1.00402 D21 -3.05070 0.00000 0.00000 0.00006 0.00006 -3.05064 D22 -0.94310 0.00001 0.00000 0.00012 0.00012 -0.94299 D23 3.12722 0.00000 0.00000 0.00006 0.00006 3.12728 D24 -0.92743 0.00000 0.00000 0.00004 0.00004 -0.92739 D25 1.18017 0.00001 0.00000 0.00010 0.00010 1.18027 D26 -1.10682 -0.00001 0.00000 0.00008 0.00008 -1.10674 D27 1.12171 0.00000 0.00000 0.00007 0.00007 1.12178 D28 -3.05387 0.00000 0.00000 0.00013 0.00013 -3.05374 D29 2.95352 0.00000 0.00000 0.00005 0.00005 2.95357 D30 -0.01837 0.00000 0.00000 -0.00008 -0.00008 -0.01845 D31 -0.58778 0.00000 0.00000 0.00001 0.00001 -0.58778 D32 2.72351 0.00000 0.00000 -0.00012 -0.00012 2.72339 D33 1.14987 0.00000 0.00000 -0.00001 -0.00001 1.14986 D34 -1.82203 0.00000 0.00000 -0.00014 -0.00014 -1.82216 D35 2.72227 0.00000 0.00000 -0.00012 -0.00012 2.72214 D36 -1.54473 0.00000 0.00000 -0.00011 -0.00011 -1.54484 D37 0.56235 0.00000 0.00000 -0.00015 -0.00015 0.56220 D38 -0.80468 0.00000 0.00000 -0.00017 -0.00017 -0.80486 D39 1.21150 0.00000 0.00000 -0.00016 -0.00016 1.21134 D40 -2.96460 0.00000 0.00000 -0.00020 -0.00020 -2.96480 D41 0.96562 0.00000 0.00000 -0.00014 -0.00014 0.96548 D42 2.98181 0.00000 0.00000 -0.00013 -0.00013 2.98168 D43 -1.19429 0.00000 0.00000 -0.00016 -0.00016 -1.19446 D44 -1.00408 0.00000 0.00000 0.00006 0.00006 -1.00402 D45 3.05054 0.00000 0.00000 0.00011 0.00011 3.05064 D46 0.94285 0.00000 0.00000 0.00014 0.00014 0.94299 D47 -3.12735 0.00000 0.00000 0.00007 0.00007 -3.12728 D48 0.92726 0.00000 0.00000 0.00013 0.00013 0.92739 D49 -1.18043 0.00001 0.00000 0.00016 0.00016 -1.18027 D50 1.10666 0.00000 0.00000 0.00008 0.00008 1.10674 D51 -1.12191 0.00000 0.00000 0.00013 0.00013 -1.12178 D52 3.05359 0.00001 0.00000 0.00016 0.00016 3.05374 D53 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D54 2.16104 0.00000 0.00000 0.00021 0.00021 2.16125 D55 -2.09125 0.00000 0.00000 0.00022 0.00022 -2.09103 D56 -2.16139 0.00000 0.00000 0.00015 0.00015 -2.16125 D57 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D58 2.03071 0.00000 0.00000 0.00020 0.00020 2.03091 D59 2.09089 0.00000 0.00000 0.00014 0.00014 2.09103 D60 -2.03109 0.00000 0.00000 0.00019 0.00019 -2.03091 D61 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D62 0.00948 0.00000 0.00000 -0.00028 -0.00028 0.00921 D63 -3.12389 0.00000 0.00000 -0.00045 -0.00045 -3.12435 D64 -0.00934 0.00000 0.00000 0.00013 0.00013 -0.00921 D65 3.12424 0.00000 0.00000 0.00011 0.00011 3.12435 D66 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D67 -1.77199 0.00000 0.00000 -0.00029 -0.00029 -1.77228 D68 1.86276 0.00000 0.00000 -0.00011 -0.00011 1.86265 D69 1.77238 0.00000 0.00000 -0.00010 -0.00010 1.77228 D70 0.00032 0.00000 0.00000 -0.00032 -0.00032 0.00000 D71 -2.64811 0.00000 0.00000 -0.00014 -0.00014 -2.64825 D72 -1.86246 0.00000 0.00000 -0.00019 -0.00019 -1.86265 D73 2.64866 0.00000 0.00000 -0.00041 -0.00041 2.64825 D74 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D75 -1.94940 0.00000 0.00000 0.00019 0.00019 -1.94921 D76 1.20232 0.00000 0.00000 0.00022 0.00022 1.20254 D77 0.00559 0.00000 0.00000 0.00007 0.00007 0.00566 D78 -3.12587 0.00000 0.00000 0.00010 0.00010 -3.12578 D79 2.68737 0.00000 0.00000 -0.00002 -0.00002 2.68735 D80 -0.44410 0.00000 0.00000 0.00001 0.00001 -0.44409 D81 1.94871 0.00001 0.00000 0.00050 0.00050 1.94921 D82 -1.20326 0.00001 0.00000 0.00073 0.00073 -1.20254 D83 -0.00598 0.00000 0.00000 0.00032 0.00032 -0.00566 D84 3.12523 0.00000 0.00000 0.00054 0.00054 3.12578 D85 -2.68788 0.00001 0.00000 0.00053 0.00053 -2.68735 D86 0.44333 0.00001 0.00000 0.00076 0.00076 0.44409 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001463 0.001800 YES RMS Displacement 0.000212 0.001200 YES Predicted change in Energy=-4.015357D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3972 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1024 -DE/DX = 0.0 ! ! R5 R(2,12) 1.4905 -DE/DX = 0.0 ! ! R6 R(2,17) 2.1625 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3931 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1024 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4905 -DE/DX = 0.0 ! ! R10 R(3,16) 2.1624 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1006 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1224 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1261 -DE/DX = 0.0 ! ! R14 R(9,12) 1.523 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1224 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1261 -DE/DX = 0.0 ! ! R17 R(15,20) 1.409 -DE/DX = 0.0 ! ! R18 R(15,22) 1.409 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4085 -DE/DX = -0.0001 ! ! R20 R(16,18) 1.0929 -DE/DX = 0.0 ! ! R21 R(16,22) 1.4892 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0929 -DE/DX = 0.0 ! ! R23 R(17,20) 1.4892 -DE/DX = 0.0 ! ! R24 R(20,21) 1.2206 -DE/DX = 0.0 ! ! R25 R(22,23) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.2165 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7296 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3267 -DE/DX = 0.0 ! ! A4 A(1,2,8) 119.977 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.9213 -DE/DX = 0.0 ! ! A6 A(1,2,17) 96.7565 -DE/DX = 0.0 ! ! A7 A(8,2,12) 116.2598 -DE/DX = 0.0 ! ! A8 A(8,2,17) 98.0156 -DE/DX = 0.0 ! ! A9 A(12,2,17) 94.8349 -DE/DX = 0.0 ! ! A10 A(4,3,7) 119.9746 -DE/DX = 0.0 ! ! A11 A(4,3,9) 119.9203 -DE/DX = 0.0 ! ! A12 A(4,3,16) 96.7486 -DE/DX = 0.0 ! ! A13 A(7,3,9) 116.2573 -DE/DX = 0.0 ! ! A14 A(7,3,16) 98.0361 -DE/DX = 0.0 ! ! A15 A(9,3,16) 94.8378 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.2156 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.33 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.7295 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.0821 -DE/DX = 0.0 ! ! A20 A(3,9,11) 107.4565 -DE/DX = 0.0 ! ! A21 A(3,9,12) 113.5594 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.4381 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.9443 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.0798 -DE/DX = 0.0 ! ! A25 A(2,12,9) 113.5604 -DE/DX = 0.0 ! ! A26 A(2,12,13) 110.0808 -DE/DX = 0.0 ! ! A27 A(2,12,14) 107.4573 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.9442 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.0796 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.4378 -DE/DX = 0.0 ! ! A31 A(20,15,22) 107.9658 -DE/DX = 0.0 ! ! A32 A(3,16,17) 107.5876 -DE/DX = 0.0 ! ! A33 A(3,16,18) 88.6139 -DE/DX = 0.0 ! ! A34 A(3,16,22) 100.0135 -DE/DX = 0.0 ! ! A35 A(17,16,18) 126.1512 -DE/DX = 0.0 ! ! A36 A(17,16,22) 106.9944 -DE/DX = 0.0 ! ! A37 A(18,16,22) 120.5132 -DE/DX = 0.0 ! ! A38 A(2,17,16) 107.5644 -DE/DX = 0.0 ! ! A39 A(2,17,19) 88.6166 -DE/DX = 0.0 ! ! A40 A(2,17,20) 100.0273 -DE/DX = 0.0 ! ! A41 A(16,17,19) 126.1528 -DE/DX = 0.0 ! ! A42 A(16,17,20) 107.0027 -DE/DX = 0.0 ! ! A43 A(19,17,20) 120.5065 -DE/DX = 0.0 ! ! A44 A(15,20,17) 109.0151 -DE/DX = 0.0 ! ! A45 A(15,20,21) 116.2211 -DE/DX = 0.0 ! ! A46 A(17,20,21) 134.7614 -DE/DX = 0.0 ! ! A47 A(15,22,16) 109.019 -DE/DX = 0.0 ! ! A48 A(15,22,23) 116.2183 -DE/DX = 0.0 ! ! A49 A(16,22,23) 134.7605 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -169.2046 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 33.6801 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) -65.8816 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 1.0573 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -156.0579 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 104.3803 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0051 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 170.3121 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -170.3077 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0095 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -32.2071 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) -155.9608 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) 88.5207 -DE/DX = 0.0 ! ! D14 D(8,2,12,9) 169.8557 -DE/DX = 0.0 ! ! D15 D(8,2,12,13) 46.102 -DE/DX = 0.0 ! ! D16 D(8,2,12,14) -69.4165 -DE/DX = 0.0 ! ! D17 D(17,2,12,9) 68.4487 -DE/DX = 0.0 ! ! D18 D(17,2,12,13) -55.305 -DE/DX = 0.0 ! ! D19 D(17,2,12,14) -170.8234 -DE/DX = 0.0 ! ! D20 D(1,2,17,16) 57.5222 -DE/DX = 0.0 ! ! D21 D(1,2,17,19) -174.7923 -DE/DX = 0.0 ! ! D22 D(1,2,17,20) -54.0358 -DE/DX = 0.0 ! ! D23 D(8,2,17,16) 179.1766 -DE/DX = 0.0 ! ! D24 D(8,2,17,19) -53.1379 -DE/DX = 0.0 ! ! D25 D(8,2,17,20) 67.6186 -DE/DX = 0.0 ! ! D26 D(12,2,17,16) -63.416 -DE/DX = 0.0 ! ! D27 D(12,2,17,19) 64.2695 -DE/DX = 0.0 ! ! D28 D(12,2,17,20) -174.974 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 169.2243 -DE/DX = 0.0 ! ! D30 D(7,3,4,6) -1.0526 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) -33.6776 -DE/DX = 0.0 ! ! D32 D(9,3,4,6) 156.0455 -DE/DX = 0.0 ! ! D33 D(16,3,4,1) 65.8826 -DE/DX = 0.0 ! ! D34 D(16,3,4,6) -104.3944 -DE/DX = 0.0 ! ! D35 D(4,3,9,10) 155.9743 -DE/DX = 0.0 ! ! D36 D(4,3,9,11) -88.5067 -DE/DX = 0.0 ! ! D37 D(4,3,9,12) 32.2203 -DE/DX = 0.0 ! ! D38 D(7,3,9,10) -46.105 -DE/DX = 0.0 ! ! D39 D(7,3,9,11) 69.414 -DE/DX = 0.0 ! ! D40 D(7,3,9,12) -169.859 -DE/DX = 0.0 ! ! D41 D(16,3,9,10) 55.3262 -DE/DX = 0.0 ! ! D42 D(16,3,9,11) 170.8452 -DE/DX = 0.0 ! ! D43 D(16,3,9,12) -68.4279 -DE/DX = 0.0 ! ! D44 D(4,3,16,17) -57.5294 -DE/DX = 0.0 ! ! D45 D(4,3,16,18) 174.7829 -DE/DX = 0.0 ! ! D46 D(4,3,16,22) 54.0212 -DE/DX = 0.0 ! ! D47 D(7,3,16,17) -179.1841 -DE/DX = 0.0 ! ! D48 D(7,3,16,18) 53.1282 -DE/DX = 0.0 ! ! D49 D(7,3,16,22) -67.6335 -DE/DX = 0.0 ! ! D50 D(9,3,16,17) 63.407 -DE/DX = 0.0 ! ! D51 D(9,3,16,18) -64.2807 -DE/DX = 0.0 ! ! D52 D(9,3,16,22) 174.9576 -DE/DX = 0.0 ! ! D53 D(3,9,12,2) -0.0096 -DE/DX = 0.0 ! ! D54 D(3,9,12,13) 123.8184 -DE/DX = 0.0 ! ! D55 D(3,9,12,14) -119.8199 -DE/DX = 0.0 ! ! D56 D(10,9,12,2) -123.8388 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -0.0108 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 116.351 -DE/DX = 0.0 ! ! D59 D(11,9,12,2) 119.7991 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -116.3729 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -0.0112 -DE/DX = 0.0 ! ! D62 D(22,15,20,17) 0.5434 -DE/DX = 0.0 ! ! D63 D(22,15,20,21) -178.986 -DE/DX = 0.0 ! ! D64 D(20,15,22,16) -0.535 -DE/DX = 0.0 ! ! D65 D(20,15,22,23) 179.0056 -DE/DX = 0.0 ! ! D66 D(3,16,17,2) 0.0039 -DE/DX = 0.0 ! ! D67 D(3,16,17,19) -101.5277 -DE/DX = 0.0 ! ! D68 D(3,16,17,20) 106.7284 -DE/DX = 0.0 ! ! D69 D(18,16,17,2) 101.5498 -DE/DX = 0.0 ! ! D70 D(18,16,17,19) 0.0183 -DE/DX = 0.0 ! ! D71 D(18,16,17,20) -151.7256 -DE/DX = 0.0 ! ! D72 D(22,16,17,2) -106.7112 -DE/DX = 0.0 ! ! D73 D(22,16,17,19) 151.7572 -DE/DX = 0.0 ! ! D74 D(22,16,17,20) 0.0134 -DE/DX = 0.0 ! ! D75 D(3,16,22,15) -111.6924 -DE/DX = 0.0 ! ! D76 D(3,16,22,23) 68.888 -DE/DX = 0.0 ! ! D77 D(17,16,22,15) 0.3203 -DE/DX = 0.0 ! ! D78 D(17,16,22,23) -179.0993 -DE/DX = 0.0 ! ! D79 D(18,16,22,15) 153.9747 -DE/DX = 0.0 ! ! D80 D(18,16,22,23) -25.4449 -DE/DX = 0.0 ! ! D81 D(2,17,20,15) 111.6527 -DE/DX = 0.0 ! ! D82 D(2,17,20,21) -68.9419 -DE/DX = 0.0 ! ! D83 D(16,17,20,15) -0.3428 -DE/DX = 0.0 ! ! D84 D(16,17,20,21) 179.0625 -DE/DX = 0.0 ! ! D85 D(19,17,20,15) -154.0044 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 05 16:18:29 2013.