Entering Link 1 = C:\G09W\l1.exe PID= 3960. 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 13-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=\\ic.ac.uk\homes\df910\Chem labs\Year 3\Computational\Bearpark\Diels-Alder\ Malaeic\nummer 1\DIELS_ALDER_2_MAL_am1_HF_FREEZE_early.chk ---------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq am1 geom=connectivity ---------------------------------------------------------- 1/5=1,11=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=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 2 mal AM1 HF freze early ------------------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.93554 0.77427 1.44513 C 1.33579 1.36144 0.101 C 1.37051 -1.35246 0.09416 C 0.95219 -0.78429 1.43987 H 1.67215 1.12617 2.1592 H -0.0169 1.16058 1.77378 H 1.69263 -1.12541 2.15542 H 0.0068 -1.19409 1.7606 C 2.30169 0.70952 -0.64861 H 2.87515 1.25318 -1.3745 C 2.31727 -0.67305 -0.65371 H 2.90239 -1.19831 -1.38381 H 1.26368 -2.41486 -0.02036 H 1.21051 2.42318 -0.00137 C -0.36979 -0.69252 -1.13289 H -0.09188 -1.3097 -1.95459 C -0.37258 0.69692 -1.12569 H -0.10531 1.32152 -1.94563 C -1.44507 1.13996 -0.2034 C -1.43279 -1.15175 -0.21036 O -1.96703 -0.00965 0.38934 O -1.83875 2.23017 0.07237 O -1.81495 -2.24683 0.06308 The following ModRedundant input section has been read: B 3 15 D B 2 17 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5204 estimate D2E/DX2 ! ! R2 R(1,4) 1.5587 estimate D2E/DX2 ! ! R3 R(1,5) 1.0846 estimate D2E/DX2 ! ! R4 R(1,6) 1.0791 estimate D2E/DX2 ! ! R5 R(2,9) 1.3856 estimate D2E/DX2 ! ! R6 R(2,14) 1.074 estimate D2E/DX2 ! ! R7 R(2,17) 2.2056 calc D2E/DXDY, step= 0.0026 ! ! R8 R(2,18) 2.5034 estimate D2E/DX2 ! ! R9 R(2,19) 2.8062 estimate D2E/DX2 ! ! R10 R(3,4) 1.5195 estimate D2E/DX2 ! ! R11 R(3,11) 1.3847 estimate D2E/DX2 ! ! R12 R(3,13) 1.0739 estimate D2E/DX2 ! ! R13 R(3,15) 2.2293 calc D2E/DXDY, step= 0.0026 ! ! R14 R(3,16) 2.5175 estimate D2E/DX2 ! ! R15 R(3,20) 2.8269 estimate D2E/DX2 ! ! R16 R(4,7) 1.0847 estimate D2E/DX2 ! ! R17 R(4,8) 1.0792 estimate D2E/DX2 ! ! R18 R(6,19) 2.4391 estimate D2E/DX2 ! ! R19 R(6,21) 2.6625 estimate D2E/DX2 ! ! R20 R(6,22) 2.7125 estimate D2E/DX2 ! ! R21 R(8,20) 2.4411 estimate D2E/DX2 ! ! R22 R(8,21) 2.6794 estimate D2E/DX2 ! ! R23 R(8,23) 2.7034 estimate D2E/DX2 ! ! R24 R(9,10) 1.073 estimate D2E/DX2 ! ! R25 R(9,11) 1.3827 estimate D2E/DX2 ! ! R26 R(9,17) 2.7165 estimate D2E/DX2 ! ! R27 R(9,18) 2.8019 estimate D2E/DX2 ! ! R28 R(11,12) 1.073 estimate D2E/DX2 ! ! R29 R(11,15) 2.7295 estimate D2E/DX2 ! ! R30 R(11,16) 2.811 estimate D2E/DX2 ! ! R31 R(13,15) 2.6215 estimate D2E/DX2 ! ! R32 R(14,17) 2.5981 estimate D2E/DX2 ! ! R33 R(15,16) 1.0646 estimate D2E/DX2 ! ! R34 R(15,17) 1.3895 estimate D2E/DX2 ! ! R35 R(15,20) 1.4805 estimate D2E/DX2 ! ! R36 R(17,18) 1.0648 estimate D2E/DX2 ! ! R37 R(17,19) 1.4823 estimate D2E/DX2 ! ! R38 R(19,21) 1.3948 estimate D2E/DX2 ! ! R39 R(19,22) 1.1915 estimate D2E/DX2 ! ! R40 R(20,21) 1.3962 estimate D2E/DX2 ! ! R41 R(20,23) 1.1917 estimate D2E/DX2 ! ! A1 A(2,1,4) 112.3568 estimate D2E/DX2 ! ! A2 A(2,1,5) 106.1381 estimate D2E/DX2 ! ! A3 A(2,1,6) 111.3063 estimate D2E/DX2 ! ! A4 A(4,1,5) 108.6273 estimate D2E/DX2 ! ! A5 A(4,1,6) 111.6193 estimate D2E/DX2 ! ! A6 A(5,1,6) 106.4261 estimate D2E/DX2 ! ! A7 A(1,2,9) 118.6909 estimate D2E/DX2 ! ! A8 A(1,2,14) 115.807 estimate D2E/DX2 ! ! A9 A(1,2,17) 99.8706 estimate D2E/DX2 ! ! A10 A(1,2,18) 124.4056 estimate D2E/DX2 ! ! A11 A(1,2,19) 78.7287 estimate D2E/DX2 ! ! A12 A(9,2,14) 119.6619 estimate D2E/DX2 ! ! A13 A(9,2,19) 126.5112 estimate D2E/DX2 ! ! A14 A(14,2,18) 82.5702 estimate D2E/DX2 ! ! A15 A(14,2,19) 87.2539 estimate D2E/DX2 ! ! A16 A(18,2,19) 48.6702 estimate D2E/DX2 ! ! A17 A(4,3,11) 118.8891 estimate D2E/DX2 ! ! A18 A(4,3,13) 115.9127 estimate D2E/DX2 ! ! A19 A(4,3,15) 99.3152 estimate D2E/DX2 ! ! A20 A(4,3,16) 123.6745 estimate D2E/DX2 ! ! A21 A(4,3,20) 78.2201 estimate D2E/DX2 ! ! A22 A(11,3,13) 119.7253 estimate D2E/DX2 ! ! A23 A(11,3,20) 125.8045 estimate D2E/DX2 ! ! A24 A(13,3,16) 82.659 estimate D2E/DX2 ! ! A25 A(13,3,20) 87.7135 estimate D2E/DX2 ! ! A26 A(16,3,20) 48.325 estimate D2E/DX2 ! ! A27 A(1,4,3) 112.3238 estimate D2E/DX2 ! ! A28 A(1,4,7) 108.6338 estimate D2E/DX2 ! ! A29 A(1,4,8) 111.6764 estimate D2E/DX2 ! ! A30 A(3,4,7) 106.1832 estimate D2E/DX2 ! ! A31 A(3,4,8) 111.2479 estimate D2E/DX2 ! ! A32 A(7,4,8) 106.4106 estimate D2E/DX2 ! ! A33 A(1,6,19) 105.4799 estimate D2E/DX2 ! ! A34 A(1,6,21) 109.3151 estimate D2E/DX2 ! ! A35 A(1,6,22) 122.8846 estimate D2E/DX2 ! ! A36 A(21,6,22) 49.8518 estimate D2E/DX2 ! ! A37 A(4,8,20) 105.6691 estimate D2E/DX2 ! ! A38 A(4,8,21) 108.9889 estimate D2E/DX2 ! ! A39 A(4,8,23) 123.4765 estimate D2E/DX2 ! ! A40 A(21,8,23) 49.7878 estimate D2E/DX2 ! ! A41 A(2,9,10) 120.0106 estimate D2E/DX2 ! ! A42 A(2,9,11) 118.7061 estimate D2E/DX2 ! ! A43 A(10,9,11) 119.8757 estimate D2E/DX2 ! ! A44 A(10,9,17) 114.1844 estimate D2E/DX2 ! ! A45 A(10,9,18) 92.0227 estimate D2E/DX2 ! ! A46 A(11,9,17) 90.3331 estimate D2E/DX2 ! ! A47 A(11,9,18) 103.0846 estimate D2E/DX2 ! ! A48 A(3,11,9) 118.7467 estimate D2E/DX2 ! ! A49 A(3,11,12) 120.0118 estimate D2E/DX2 ! ! A50 A(9,11,12) 119.8774 estimate D2E/DX2 ! ! A51 A(9,11,15) 89.8098 estimate D2E/DX2 ! ! A52 A(9,11,16) 102.6218 estimate D2E/DX2 ! ! A53 A(12,11,15) 114.449 estimate D2E/DX2 ! ! A54 A(12,11,16) 92.3837 estimate D2E/DX2 ! ! A55 A(3,15,17) 107.1419 estimate D2E/DX2 ! ! A56 A(11,15,13) 46.904 estimate D2E/DX2 ! ! A57 A(11,15,17) 89.6524 estimate D2E/DX2 ! ! A58 A(11,15,20) 126.8443 estimate D2E/DX2 ! ! A59 A(13,15,16) 77.5262 estimate D2E/DX2 ! ! A60 A(13,15,17) 130.9985 estimate D2E/DX2 ! ! A61 A(13,15,20) 88.8053 estimate D2E/DX2 ! ! A62 A(16,15,17) 125.7505 estimate D2E/DX2 ! ! A63 A(16,15,20) 119.246 estimate D2E/DX2 ! ! A64 A(17,15,20) 107.7888 estimate D2E/DX2 ! ! A65 A(2,17,15) 107.6141 estimate D2E/DX2 ! ! A66 A(9,17,14) 47.2403 estimate D2E/DX2 ! ! A67 A(9,17,15) 90.2047 estimate D2E/DX2 ! ! A68 A(9,17,19) 126.9869 estimate D2E/DX2 ! ! A69 A(14,17,15) 131.7157 estimate D2E/DX2 ! ! A70 A(14,17,18) 77.9099 estimate D2E/DX2 ! ! A71 A(14,17,19) 88.4542 estimate D2E/DX2 ! ! A72 A(15,17,18) 125.5964 estimate D2E/DX2 ! ! A73 A(15,17,19) 107.6716 estimate D2E/DX2 ! ! A74 A(18,17,19) 119.0388 estimate D2E/DX2 ! ! A75 A(2,19,6) 48.0232 estimate D2E/DX2 ! ! A76 A(2,19,21) 112.942 estimate D2E/DX2 ! ! A77 A(2,19,22) 103.3031 estimate D2E/DX2 ! ! A78 A(6,19,17) 94.7751 estimate D2E/DX2 ! ! A79 A(17,19,21) 106.7886 estimate D2E/DX2 ! ! A80 A(17,19,22) 131.0391 estimate D2E/DX2 ! ! A81 A(21,19,22) 122.1521 estimate D2E/DX2 ! ! A82 A(3,20,8) 47.7 estimate D2E/DX2 ! ! A83 A(3,20,21) 113.0321 estimate D2E/DX2 ! ! A84 A(3,20,23) 103.1824 estimate D2E/DX2 ! ! A85 A(8,20,15) 94.88 estimate D2E/DX2 ! ! A86 A(15,20,21) 106.7765 estimate D2E/DX2 ! ! A87 A(15,20,23) 131.1696 estimate D2E/DX2 ! ! A88 A(21,20,23) 122.035 estimate D2E/DX2 ! ! A89 A(6,21,8) 52.311 estimate D2E/DX2 ! ! A90 A(6,21,20) 107.6138 estimate D2E/DX2 ! ! A91 A(8,21,19) 107.8281 estimate D2E/DX2 ! ! A92 A(19,21,20) 110.3948 estimate D2E/DX2 ! ! D1 D(4,1,2,9) -35.2718 estimate D2E/DX2 ! ! D2 D(4,1,2,14) 171.6923 estimate D2E/DX2 ! ! D3 D(4,1,2,17) 66.7223 estimate D2E/DX2 ! ! D4 D(4,1,2,18) 72.6546 estimate D2E/DX2 ! ! D5 D(4,1,2,19) 90.3563 estimate D2E/DX2 ! ! D6 D(5,1,2,9) 83.3188 estimate D2E/DX2 ! ! D7 D(5,1,2,14) -69.7171 estimate D2E/DX2 ! ! D8 D(5,1,2,17) -174.6871 estimate D2E/DX2 ! ! D9 D(5,1,2,18) -168.7548 estimate D2E/DX2 ! ! D10 D(5,1,2,19) -151.0531 estimate D2E/DX2 ! ! D11 D(6,1,2,9) -161.288 estimate D2E/DX2 ! ! D12 D(6,1,2,14) 45.676 estimate D2E/DX2 ! ! D13 D(6,1,2,17) -59.294 estimate D2E/DX2 ! ! D14 D(6,1,2,18) -53.3617 estimate D2E/DX2 ! ! D15 D(6,1,2,19) -35.66 estimate D2E/DX2 ! ! D16 D(2,1,4,3) 0.2511 estimate D2E/DX2 ! ! D17 D(2,1,4,7) 117.4072 estimate D2E/DX2 ! ! D18 D(2,1,4,8) -125.5368 estimate D2E/DX2 ! ! D19 D(5,1,4,3) -116.8647 estimate D2E/DX2 ! ! D20 D(5,1,4,7) 0.2914 estimate D2E/DX2 ! ! D21 D(5,1,4,8) 117.3474 estimate D2E/DX2 ! ! D22 D(6,1,4,3) 126.0976 estimate D2E/DX2 ! ! D23 D(6,1,4,7) -116.7463 estimate D2E/DX2 ! ! D24 D(6,1,4,8) 0.3097 estimate D2E/DX2 ! ! D25 D(2,1,6,19) 43.0422 estimate D2E/DX2 ! ! D26 D(2,1,6,21) 75.6898 estimate D2E/DX2 ! ! D27 D(2,1,6,22) 21.6326 estimate D2E/DX2 ! ! D28 D(4,1,6,19) -83.3806 estimate D2E/DX2 ! ! D29 D(4,1,6,21) -50.7331 estimate D2E/DX2 ! ! D30 D(4,1,6,22) -104.7902 estimate D2E/DX2 ! ! D31 D(5,1,6,19) 158.2574 estimate D2E/DX2 ! ! D32 D(5,1,6,21) -169.095 estimate D2E/DX2 ! ! D33 D(5,1,6,22) 136.8478 estimate D2E/DX2 ! ! D34 D(1,2,9,10) -156.068 estimate D2E/DX2 ! ! D35 D(1,2,9,11) 37.4851 estimate D2E/DX2 ! ! D36 D(14,2,9,10) -4.0872 estimate D2E/DX2 ! ! D37 D(14,2,9,11) -170.5341 estimate D2E/DX2 ! ! D38 D(19,2,9,10) 106.5831 estimate D2E/DX2 ! ! D39 D(19,2,9,11) -59.8639 estimate D2E/DX2 ! ! D40 D(1,2,17,15) -62.5437 estimate D2E/DX2 ! ! D41 D(1,2,19,6) 18.8573 estimate D2E/DX2 ! ! D42 D(1,2,19,21) -37.5178 estimate D2E/DX2 ! ! D43 D(1,2,19,22) 96.4216 estimate D2E/DX2 ! ! D44 D(9,2,19,6) 136.3429 estimate D2E/DX2 ! ! D45 D(9,2,19,21) 79.9679 estimate D2E/DX2 ! ! D46 D(9,2,19,22) -146.0928 estimate D2E/DX2 ! ! D47 D(14,2,19,6) -98.1416 estimate D2E/DX2 ! ! D48 D(14,2,19,21) -154.5166 estimate D2E/DX2 ! ! D49 D(14,2,19,22) -20.5772 estimate D2E/DX2 ! ! D50 D(18,2,19,6) 179.3406 estimate D2E/DX2 ! ! D51 D(18,2,19,21) 122.9656 estimate D2E/DX2 ! ! D52 D(18,2,19,22) -103.0951 estimate D2E/DX2 ! ! D53 D(11,3,4,1) 34.8068 estimate D2E/DX2 ! ! D54 D(11,3,4,7) -83.8016 estimate D2E/DX2 ! ! D55 D(11,3,4,8) 160.8274 estimate D2E/DX2 ! ! D56 D(13,3,4,1) -171.3357 estimate D2E/DX2 ! ! D57 D(13,3,4,7) 70.0558 estimate D2E/DX2 ! ! D58 D(13,3,4,8) -45.3151 estimate D2E/DX2 ! ! D59 D(15,3,4,1) -66.5018 estimate D2E/DX2 ! ! D60 D(15,3,4,7) 174.8897 estimate D2E/DX2 ! ! D61 D(15,3,4,8) 59.5188 estimate D2E/DX2 ! ! D62 D(16,3,4,1) -72.5344 estimate D2E/DX2 ! ! D63 D(16,3,4,7) 168.8571 estimate D2E/DX2 ! ! D64 D(16,3,4,8) 53.4862 estimate D2E/DX2 ! ! D65 D(20,3,4,1) -89.7674 estimate D2E/DX2 ! ! D66 D(20,3,4,7) 151.6241 estimate D2E/DX2 ! ! D67 D(20,3,4,8) 36.2532 estimate D2E/DX2 ! ! D68 D(4,3,11,9) -37.0555 estimate D2E/DX2 ! ! D69 D(4,3,11,12) 156.2898 estimate D2E/DX2 ! ! D70 D(13,3,11,9) 170.097 estimate D2E/DX2 ! ! D71 D(13,3,11,12) 3.4422 estimate D2E/DX2 ! ! D72 D(20,3,11,9) 59.2899 estimate D2E/DX2 ! ! D73 D(20,3,11,12) -107.3648 estimate D2E/DX2 ! ! D74 D(4,3,15,17) 63.0902 estimate D2E/DX2 ! ! D75 D(4,3,20,8) -19.234 estimate D2E/DX2 ! ! D76 D(4,3,20,21) 37.8115 estimate D2E/DX2 ! ! D77 D(4,3,20,23) -95.9422 estimate D2E/DX2 ! ! D78 D(11,3,20,8) -136.4969 estimate D2E/DX2 ! ! D79 D(11,3,20,21) -79.4515 estimate D2E/DX2 ! ! D80 D(11,3,20,23) 146.7949 estimate D2E/DX2 ! ! D81 D(13,3,20,8) 97.8364 estimate D2E/DX2 ! ! D82 D(13,3,20,21) 154.8819 estimate D2E/DX2 ! ! D83 D(13,3,20,23) 21.1282 estimate D2E/DX2 ! ! D84 D(16,3,20,8) -179.9603 estimate D2E/DX2 ! ! D85 D(16,3,20,21) -122.9148 estimate D2E/DX2 ! ! D86 D(16,3,20,23) 103.3315 estimate D2E/DX2 ! ! D87 D(1,4,8,20) 82.249 estimate D2E/DX2 ! ! D88 D(1,4,8,21) 49.6996 estimate D2E/DX2 ! ! D89 D(1,4,8,23) 103.4711 estimate D2E/DX2 ! ! D90 D(3,4,8,20) -44.129 estimate D2E/DX2 ! ! D91 D(3,4,8,21) -76.6784 estimate D2E/DX2 ! ! D92 D(3,4,8,23) -22.9068 estimate D2E/DX2 ! ! D93 D(7,4,8,20) -159.3593 estimate D2E/DX2 ! ! D94 D(7,4,8,21) 168.0913 estimate D2E/DX2 ! ! D95 D(7,4,8,23) -138.1371 estimate D2E/DX2 ! ! D96 D(1,6,19,2) -27.6088 estimate D2E/DX2 ! ! D97 D(1,6,19,17) -4.5409 estimate D2E/DX2 ! ! D98 D(1,6,21,8) 52.9089 estimate D2E/DX2 ! ! D99 D(1,6,21,20) 16.7107 estimate D2E/DX2 ! ! D100 D(22,6,21,8) 170.1048 estimate D2E/DX2 ! ! D101 D(22,6,21,20) 133.9065 estimate D2E/DX2 ! ! D102 D(4,8,20,3) 28.1376 estimate D2E/DX2 ! ! D103 D(4,8,20,15) 5.4844 estimate D2E/DX2 ! ! D104 D(4,8,21,6) -52.5426 estimate D2E/DX2 ! ! D105 D(4,8,21,19) -15.6592 estimate D2E/DX2 ! ! D106 D(23,8,21,6) -170.7687 estimate D2E/DX2 ! ! D107 D(23,8,21,19) -133.8853 estimate D2E/DX2 ! ! D108 D(2,9,11,3) -0.2373 estimate D2E/DX2 ! ! D109 D(2,9,11,12) 166.4358 estimate D2E/DX2 ! ! D110 D(2,9,11,15) 48.0492 estimate D2E/DX2 ! ! D111 D(2,9,11,16) 66.1942 estimate D2E/DX2 ! ! D112 D(10,9,11,3) -166.703 estimate D2E/DX2 ! ! D113 D(10,9,11,12) -0.0299 estimate D2E/DX2 ! ! D114 D(10,9,11,15) -118.4165 estimate D2E/DX2 ! ! D115 D(10,9,11,16) -100.2715 estimate D2E/DX2 ! ! D116 D(17,9,11,3) -48.2909 estimate D2E/DX2 ! ! D117 D(17,9,11,12) 118.3821 estimate D2E/DX2 ! ! D118 D(17,9,11,15) -0.0044 estimate D2E/DX2 ! ! D119 D(17,9,11,16) 18.1406 estimate D2E/DX2 ! ! D120 D(18,9,11,3) -66.6063 estimate D2E/DX2 ! ! D121 D(18,9,11,12) 100.0668 estimate D2E/DX2 ! ! D122 D(18,9,11,15) -18.3198 estimate D2E/DX2 ! ! D123 D(18,9,11,16) -0.1748 estimate D2E/DX2 ! ! D124 D(10,9,17,14) -82.1562 estimate D2E/DX2 ! ! D125 D(10,9,17,15) 123.2842 estimate D2E/DX2 ! ! D126 D(10,9,17,19) -124.2131 estimate D2E/DX2 ! ! D127 D(11,9,17,14) 154.5683 estimate D2E/DX2 ! ! D128 D(11,9,17,15) 0.0087 estimate D2E/DX2 ! ! D129 D(11,9,17,19) 112.5114 estimate D2E/DX2 ! ! D130 D(17,9,18,2) 59.4485 estimate D2E/DX2 ! ! D131 D(9,11,15,13) -154.6962 estimate D2E/DX2 ! ! D132 D(9,11,15,17) 0.0086 estimate D2E/DX2 ! ! D133 D(9,11,15,20) -112.1529 estimate D2E/DX2 ! ! D134 D(12,11,15,13) 82.2308 estimate D2E/DX2 ! ! D135 D(12,11,15,17) -123.0644 estimate D2E/DX2 ! ! D136 D(12,11,15,20) 124.7741 estimate D2E/DX2 ! ! D137 D(15,11,16,3) -60.1486 estimate D2E/DX2 ! ! D138 D(3,15,17,2) -0.2998 estimate D2E/DX2 ! ! D139 D(3,15,17,9) 25.1689 estimate D2E/DX2 ! ! D140 D(3,15,17,14) 0.1749 estimate D2E/DX2 ! ! D141 D(3,15,17,18) 107.2163 estimate D2E/DX2 ! ! D142 D(3,15,17,19) -104.0711 estimate D2E/DX2 ! ! D143 D(11,15,17,2) -25.4731 estimate D2E/DX2 ! ! D144 D(11,15,17,9) -0.0044 estimate D2E/DX2 ! ! D145 D(11,15,17,14) -24.9984 estimate D2E/DX2 ! ! D146 D(11,15,17,18) 82.043 estimate D2E/DX2 ! ! D147 D(11,15,17,19) -129.2444 estimate D2E/DX2 ! ! D148 D(13,15,17,2) -1.0544 estimate D2E/DX2 ! ! D149 D(13,15,17,9) 24.4143 estimate D2E/DX2 ! ! D150 D(13,15,17,14) -0.5797 estimate D2E/DX2 ! ! D151 D(13,15,17,18) 106.4618 estimate D2E/DX2 ! ! D152 D(13,15,17,19) -104.8256 estimate D2E/DX2 ! ! D153 D(16,15,17,2) -106.9058 estimate D2E/DX2 ! ! D154 D(16,15,17,9) -81.437 estimate D2E/DX2 ! ! D155 D(16,15,17,14) -106.431 estimate D2E/DX2 ! ! D156 D(16,15,17,18) 0.6104 estimate D2E/DX2 ! ! D157 D(16,15,17,19) 149.323 estimate D2E/DX2 ! ! D158 D(20,15,17,2) 103.4161 estimate D2E/DX2 ! ! D159 D(20,15,17,9) 128.8848 estimate D2E/DX2 ! ! D160 D(20,15,17,14) 103.8908 estimate D2E/DX2 ! ! D161 D(20,15,17,18) -149.0678 estimate D2E/DX2 ! ! D162 D(20,15,17,19) -0.3552 estimate D2E/DX2 ! ! D163 D(11,15,20,8) 14.1447 estimate D2E/DX2 ! ! D164 D(11,15,20,21) 99.1896 estimate D2E/DX2 ! ! D165 D(11,15,20,23) -79.2118 estimate D2E/DX2 ! ! D166 D(13,15,20,8) 43.7378 estimate D2E/DX2 ! ! D167 D(13,15,20,21) 128.7827 estimate D2E/DX2 ! ! D168 D(13,15,20,23) -49.6187 estimate D2E/DX2 ! ! D169 D(16,15,20,8) 118.7106 estimate D2E/DX2 ! ! D170 D(16,15,20,21) -156.2445 estimate D2E/DX2 ! ! D171 D(16,15,20,23) 25.3541 estimate D2E/DX2 ! ! D172 D(17,15,20,8) -89.2967 estimate D2E/DX2 ! ! D173 D(17,15,20,21) -4.2518 estimate D2E/DX2 ! ! D174 D(17,15,20,23) 177.3468 estimate D2E/DX2 ! ! D175 D(9,17,19,6) -14.9936 estimate D2E/DX2 ! ! D176 D(9,17,19,21) -99.3179 estimate D2E/DX2 ! ! D177 D(9,17,19,22) 79.0316 estimate D2E/DX2 ! ! D178 D(14,17,19,6) -44.4658 estimate D2E/DX2 ! ! D179 D(14,17,19,21) -128.7902 estimate D2E/DX2 ! ! D180 D(14,17,19,22) 49.5593 estimate D2E/DX2 ! ! D181 D(15,17,19,6) 89.168 estimate D2E/DX2 ! ! D182 D(15,17,19,21) 4.8437 estimate D2E/DX2 ! ! D183 D(15,17,19,22) -176.8068 estimate D2E/DX2 ! ! D184 D(18,17,19,6) -119.7139 estimate D2E/DX2 ! ! D185 D(18,17,19,21) 155.9618 estimate D2E/DX2 ! ! D186 D(18,17,19,22) -25.6887 estimate D2E/DX2 ! ! D187 D(2,19,21,8) 7.0905 estimate D2E/DX2 ! ! D188 D(2,19,21,20) -62.1028 estimate D2E/DX2 ! ! D189 D(17,19,21,8) 61.4821 estimate D2E/DX2 ! ! D190 D(17,19,21,20) -7.7112 estimate D2E/DX2 ! ! D191 D(22,19,21,8) -117.0475 estimate D2E/DX2 ! ! D192 D(22,19,21,20) 173.7592 estimate D2E/DX2 ! ! D193 D(3,20,21,6) -7.5637 estimate D2E/DX2 ! ! D194 D(3,20,21,19) 62.1369 estimate D2E/DX2 ! ! D195 D(15,20,21,6) -62.2036 estimate D2E/DX2 ! ! D196 D(15,20,21,19) 7.4971 estimate D2E/DX2 ! ! D197 D(23,20,21,6) 116.3769 estimate D2E/DX2 ! ! D198 D(23,20,21,19) -173.9225 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. 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 0.935544 0.774267 1.445129 2 6 0 1.335793 1.361440 0.100998 3 6 0 1.370506 -1.352461 0.094163 4 6 0 0.952187 -0.784287 1.439866 5 1 0 1.672145 1.126169 2.159195 6 1 0 -0.016900 1.160583 1.773781 7 1 0 1.692625 -1.125408 2.155418 8 1 0 0.006796 -1.194091 1.760595 9 6 0 2.301687 0.709521 -0.648611 10 1 0 2.875150 1.253183 -1.374497 11 6 0 2.317273 -0.673051 -0.653705 12 1 0 2.902390 -1.198308 -1.383811 13 1 0 1.263676 -2.414856 -0.020364 14 1 0 1.210511 2.423178 -0.001369 15 6 0 -0.369789 -0.692517 -1.132893 16 1 0 -0.091875 -1.309700 -1.954591 17 6 0 -0.372577 0.696923 -1.125691 18 1 0 -0.105311 1.321524 -1.945628 19 6 0 -1.445072 1.139958 -0.203401 20 6 0 -1.432786 -1.151748 -0.210362 21 8 0 -1.967032 -0.009650 0.389336 22 8 0 -1.838748 2.230166 0.072374 23 8 0 -1.814946 -2.246835 0.063079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520414 0.000000 3 C 2.556809 2.714132 0.000000 4 C 1.558652 2.558098 1.519450 0.000000 5 H 1.084577 2.098728 3.240208 2.164628 0.000000 6 H 1.079074 2.160631 3.325869 2.198442 1.732802 7 H 2.164820 3.245363 2.098591 1.084724 2.251673 8 H 2.199210 3.324340 2.159116 1.079153 2.883726 9 C 2.500857 1.385591 2.381298 2.900750 2.907524 10 H 3.455680 2.135047 3.348178 3.971109 3.735014 11 C 2.899829 2.381603 1.384656 2.501774 3.400851 12 H 3.970194 3.348312 2.134207 3.456567 4.412436 13 H 3.525031 3.778934 1.073877 2.210894 4.178060 14 H 2.210627 1.073994 3.780235 3.525865 2.561908 15 C 3.240609 2.941128 2.229309 2.893982 4.279598 16 H 4.117840 3.660420 2.517495 3.590051 5.095926 17 C 2.885529 2.205647 2.954041 3.245160 3.893021 18 H 3.588886 2.503408 3.672735 4.124841 4.477397 19 C 2.918684 2.806229 3.772025 3.485670 3.911405 20 C 3.472632 3.752078 2.826918 2.923419 4.521538 21 O 3.186561 3.587712 3.609630 3.197736 4.203105 22 O 3.420642 3.291385 4.809886 4.329697 4.230839 23 O 4.313040 4.790432 3.308773 3.419300 5.284947 6 7 8 9 10 6 H 0.000000 7 H 2.879909 0.000000 8 H 2.354830 1.732808 0.000000 9 C 3.383384 3.405951 3.833345 0.000000 10 H 4.276001 4.417732 4.903612 1.073005 0.000000 11 C 3.834484 2.913071 3.382105 1.382669 2.130996 12 H 4.904794 3.740988 4.274549 2.131003 2.451660 13 H 4.200309 2.565288 2.498365 3.351700 4.229070 14 H 2.500368 4.180506 4.199772 2.132184 2.454667 15 C 3.465150 3.905629 2.960687 3.055654 3.791273 16 H 4.473106 4.484482 3.718294 3.392930 3.963347 17 C 2.957774 4.283880 3.471384 2.716515 3.304400 18 H 3.723939 5.102806 4.480734 2.801864 3.035459 19 C 2.439129 4.532224 3.378311 3.797590 4.477567 20 C 3.359826 3.919924 2.441078 4.195554 5.069242 21 O 2.662545 4.213912 2.679412 4.451573 5.305901 22 O 2.712549 5.298070 4.240479 4.469383 5.026805 23 O 4.215444 4.235391 2.703438 5.117930 6.026089 11 12 13 14 15 11 C 0.000000 12 H 1.072992 0.000000 13 H 2.131917 2.454457 0.000000 14 H 3.352178 4.229511 4.838363 0.000000 15 C 2.729524 3.320533 2.621523 3.672227 0.000000 16 H 2.810982 3.050217 2.607704 4.409724 1.064584 17 C 3.055306 3.792616 3.685409 2.598119 1.389461 18 H 3.393569 3.963768 4.420555 2.593294 2.187887 19 C 4.200597 5.075557 4.472977 2.956280 2.319085 20 C 3.806395 4.491425 2.983697 4.450932 1.480513 21 O 4.459070 5.316787 4.048499 4.020955 2.309691 22 O 5.121364 6.029370 5.586579 3.056251 3.486056 23 O 4.479488 5.044419 3.084333 5.564761 2.436131 16 17 18 19 20 16 H 0.000000 17 C 2.189156 0.000000 18 H 2.631274 1.064826 0.000000 19 C 3.301308 1.482277 2.205285 0.000000 20 C 2.205748 2.319365 3.300062 2.291750 0.000000 21 O 3.271137 2.310160 3.269570 1.394768 1.396225 22 O 4.437432 2.436360 2.811186 1.191464 3.417907 23 O 2.813927 3.487021 4.437448 3.417336 1.191651 21 22 23 21 O 0.000000 22 O 2.265766 0.000000 23 O 2.265959 4.477074 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 -0.935544 -0.774267 1.445129 2 6 0 -1.335793 -1.361440 0.100998 3 6 0 -1.370506 1.352461 0.094163 4 6 0 -0.952187 0.784287 1.439866 5 1 0 -1.672145 -1.126169 2.159195 6 1 0 0.016900 -1.160583 1.773781 7 1 0 -1.692625 1.125408 2.155418 8 1 0 -0.006796 1.194091 1.760595 9 6 0 -2.301687 -0.709521 -0.648611 10 1 0 -2.875150 -1.253183 -1.374497 11 6 0 -2.317273 0.673051 -0.653705 12 1 0 -2.902390 1.198308 -1.383811 13 1 0 -1.263676 2.414856 -0.020364 14 1 0 -1.210511 -2.423178 -0.001369 15 6 0 0.369789 0.692517 -1.132893 16 1 0 0.091875 1.309700 -1.954591 17 6 0 0.372577 -0.696923 -1.125691 18 1 0 0.105311 -1.321524 -1.945628 19 6 0 1.445072 -1.139958 -0.203401 20 6 0 1.432786 1.151748 -0.210362 21 8 0 1.967032 0.009650 0.389336 22 8 0 1.838748 -2.230166 0.072374 23 8 0 1.814946 2.246835 0.063079 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2060897 0.8998360 0.6855206 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 472.1587668380 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) = -0.290419692121E-01 A.U. after 16 cycles Convg = 0.8459D-08 -V/T = 0.9994 ********************************************************************** 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 -- -1.57213 -1.47565 -1.45535 -1.39877 -1.24120 Alpha occ. eigenvalues -- -1.19255 -1.17956 -0.97982 -0.89912 -0.87078 Alpha occ. eigenvalues -- -0.84468 -0.81316 -0.68340 -0.67258 -0.65991 Alpha occ. eigenvalues -- -0.65429 -0.64179 -0.59916 -0.58292 -0.56976 Alpha occ. eigenvalues -- -0.56453 -0.55260 -0.54371 -0.52985 -0.52028 Alpha occ. eigenvalues -- -0.48215 -0.47288 -0.46245 -0.45473 -0.44551 Alpha occ. eigenvalues -- -0.43144 -0.42782 -0.37092 -0.34154 Alpha virt. eigenvalues -- -0.03936 -0.01744 0.03949 0.05616 0.06330 Alpha virt. eigenvalues -- 0.06650 0.09952 0.10675 0.11728 0.12206 Alpha virt. eigenvalues -- 0.13365 0.13462 0.14083 0.14456 0.14660 Alpha virt. eigenvalues -- 0.15385 0.15790 0.16145 0.16344 0.16621 Alpha virt. eigenvalues -- 0.16791 0.16828 0.18301 0.18745 0.19574 Alpha virt. eigenvalues -- 0.20343 0.22425 0.22883 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.142407 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.096156 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.093077 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142562 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.903549 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895377 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 C 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 O 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 0.903304 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.895280 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.139767 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866483 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.142920 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866347 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 C 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.866305 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.866341 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.217283 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.835739 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.209117 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836530 19 C 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 C 3.651821 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.651030 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.280708 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.248906 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.248990 Mulliken atomic charges: 1 1 C -0.142407 2 C -0.096156 3 C -0.093077 4 C -0.142562 5 H 0.096451 6 H 0.104623 7 H 0.096696 8 H 0.104720 9 C -0.139767 10 H 0.133517 11 C -0.142920 12 H 0.133653 13 H 0.133695 14 H 0.133659 15 C -0.217283 16 H 0.164261 17 C -0.209117 18 H 0.163470 19 C 0.348179 20 C 0.348970 21 O -0.280708 22 O -0.248906 23 O -0.248990 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058667 2 C 0.037503 3 C 0.040618 4 C 0.058854 9 C -0.006250 11 C -0.009267 15 C -0.053022 17 C -0.045647 19 C 0.348179 20 C 0.348970 21 O -0.280708 22 O -0.248906 23 O -0.248990 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2873 Y= -0.0301 Z= -1.7520 Tot= 4.6316 N-N= 4.721587668380D+02 E-N=-8.458201783047D+02 KE=-4.738148025229D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012534744 -0.029697522 -0.041799423 2 6 0.002184874 -0.019612317 0.026158074 3 6 0.000809605 0.019645991 0.025476934 4 6 0.012089681 0.030259816 -0.041558196 5 1 0.019633308 0.007555849 0.018350545 6 1 -0.027134148 0.007072741 0.005760459 7 1 0.019655713 -0.007239626 0.018329596 8 1 -0.027010152 -0.007625927 0.005620604 9 6 -0.014515894 0.012798477 0.005200004 10 1 0.012903104 0.010845912 -0.012863628 11 6 -0.014101688 -0.013217727 0.005394824 12 1 0.013115128 -0.010439906 -0.013017542 13 1 -0.006342319 -0.018688847 -0.002236226 14 1 -0.006643016 0.018680014 -0.002018741 15 6 0.004408482 0.002294415 -0.001955767 16 1 0.012070739 -0.013340092 -0.013807986 17 6 0.002906473 -0.002541038 -0.002553379 18 1 0.011925524 0.013570453 -0.013947270 19 6 0.037159091 -0.046228624 -0.019274273 20 6 0.035992030 0.046561410 -0.019002301 21 8 -0.039037168 -0.000710066 0.027744733 22 8 -0.031692634 0.052753584 0.023091131 23 8 -0.030911477 -0.052696971 0.022907828 ------------------------------------------------------------------- Cartesian Forces: Max 0.052753584 RMS 0.021883836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.052882298 RMS 0.006882914 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00007171 RMS(Int)= 0.00023963 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.935418 0.774180 1.445068 2 6 0 1.335527 1.361330 0.100811 3 6 0 1.370544 -1.352473 0.094193 4 6 0 0.952155 -0.784330 1.439852 5 1 0 1.672047 1.126081 2.159105 6 1 0 -0.016930 1.160548 1.773765 7 1 0 1.692621 -1.125455 2.155373 8 1 0 0.006795 -1.194099 1.760627 9 6 0 2.301666 0.709447 -0.648688 10 1 0 2.875142 1.253106 -1.374565 11 6 0 2.317319 -0.673072 -0.653702 12 1 0 2.902467 -1.198322 -1.383789 13 1 0 1.263754 -2.414872 -0.020322 14 1 0 1.210342 2.423246 -0.001487 15 6 0 -0.369670 -0.692472 -1.132808 16 1 0 -0.091808 -1.309699 -1.954550 17 6 0 -0.372363 0.697062 -1.125541 18 1 0 -0.105154 1.321705 -1.945642 19 6 0 -1.445064 1.140021 -0.203327 20 6 0 -1.432750 -1.151710 -0.210303 21 8 0 -1.967034 -0.009618 0.389395 22 8 0 -1.838817 2.230194 0.072434 23 8 0 -1.814961 -2.246800 0.063113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520480 0.000000 3 C 2.556727 2.714037 0.000000 4 C 1.558609 2.558098 1.519418 0.000000 5 H 1.084577 2.098848 3.240061 2.164542 0.000000 6 H 1.079022 2.160609 3.325857 2.198449 1.732720 7 H 2.164834 3.245434 2.098507 1.084724 2.251633 8 H 2.199100 3.324265 2.159142 1.079126 2.883588 9 C 2.500927 1.385685 2.381255 2.900784 2.907525 10 H 3.455753 2.135149 3.348150 3.971142 3.735023 11 C 2.899832 2.381596 1.384672 2.501803 3.400767 12 H 3.970199 3.348307 2.134240 3.456595 4.412356 13 H 3.524943 3.778826 1.073876 2.210852 4.177913 14 H 2.210774 1.074151 3.780327 3.525998 2.562023 15 C 3.240334 2.940683 2.229233 2.893827 4.279303 16 H 4.117663 3.660081 2.517469 3.589963 5.095720 17 C 2.885180 2.205012 2.953992 3.245013 3.892630 18 H 3.588800 2.503018 3.672852 4.124906 4.477238 19 C 2.918516 2.805916 3.772094 3.485660 3.911222 20 C 3.472394 3.751736 2.826921 2.923312 4.521304 21 O 3.186379 3.587436 3.609686 3.197703 4.202928 22 O 3.420595 3.291229 4.809987 4.329747 4.230771 23 O 4.312853 4.790157 3.308811 3.419234 5.284765 6 7 8 9 10 6 H 0.000000 7 H 2.879931 0.000000 8 H 2.354803 1.732785 0.000000 9 C 3.383439 3.405959 3.833368 0.000000 10 H 4.276054 4.417734 4.903637 1.073005 0.000000 11 C 3.834512 2.913040 3.382155 1.382617 2.130956 12 H 4.904824 3.740950 4.274609 2.130943 2.451598 13 H 4.200301 2.565185 2.498402 3.351637 4.229020 14 H 2.500425 4.180660 4.199851 2.132361 2.454817 15 C 3.465007 3.905465 2.960628 3.055452 3.791112 16 H 4.473037 4.484373 3.718282 3.392778 3.963224 17 C 2.957555 4.283704 3.471341 2.716242 3.304162 18 H 3.723942 5.102833 4.480873 2.801737 3.035293 19 C 2.439033 4.532209 3.378332 3.797594 4.477585 20 C 3.359704 3.919829 2.441035 4.195467 5.069179 21 O 2.662457 4.213888 2.679417 4.451569 5.305912 22 O 2.712552 5.298119 4.240525 4.469483 5.026919 23 O 4.215361 4.235339 2.703429 5.117878 6.026054 11 12 13 14 15 11 C 0.000000 12 H 1.072992 0.000000 13 H 2.131909 2.454468 0.000000 14 H 3.352308 4.229634 4.838449 0.000000 15 C 2.729438 3.320506 2.621519 3.672060 0.000000 16 H 2.810941 3.050221 2.607717 4.409640 1.064630 17 C 3.055207 3.792582 3.685447 2.597723 1.389555 18 H 3.393615 3.963836 4.420720 2.593003 2.188052 19 C 4.200676 5.075664 4.473081 2.956110 2.319146 20 C 3.806405 4.491475 2.983757 4.450826 1.480558 21 O 4.459138 5.316882 4.048593 4.020863 2.309753 22 O 5.121493 6.029517 5.586697 3.056158 3.486111 23 O 4.479529 5.044497 3.084428 5.564707 2.436191 16 17 18 19 20 16 H 0.000000 17 C 2.189305 0.000000 18 H 2.631452 1.064962 0.000000 19 C 3.301396 1.482356 2.205454 0.000000 20 C 2.205784 2.319491 3.300256 2.291775 0.000000 21 O 3.271202 2.310282 3.269773 1.394791 1.396234 22 O 4.437516 2.436416 2.811329 1.191453 3.417909 23 O 2.813961 3.487164 4.437653 3.417364 1.191665 21 22 23 21 O 0.000000 22 O 2.265758 0.000000 23 O 2.265959 4.477067 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 -0.935308 -0.774316 1.445053 2 6 0 -1.335330 -1.361526 0.100796 3 6 0 -1.370751 1.352272 0.094178 4 6 0 -0.952278 0.784192 1.439837 5 1 0 -1.671885 -1.126327 2.159090 6 1 0 0.017098 -1.160542 1.773751 7 1 0 -1.692795 1.125206 2.155358 8 1 0 -0.006979 1.194101 1.760612 9 6 0 -2.301565 -0.709787 -0.648702 10 1 0 -2.874961 -1.253531 -1.374580 11 6 0 -2.317425 0.672730 -0.653717 12 1 0 -2.902651 1.197893 -1.383804 13 1 0 -1.264120 2.414687 -0.020337 14 1 0 -1.209987 -2.423423 -0.001501 15 6 0 0.369562 0.692530 -1.132822 16 1 0 0.091607 1.309716 -1.954565 17 6 0 0.372461 -0.697003 -1.125556 18 1 0 0.105346 -1.321685 -1.945657 19 6 0 1.445228 -1.139802 -0.203341 20 6 0 1.432573 1.151927 -0.210318 21 8 0 1.967027 0.009915 0.389380 22 8 0 1.839144 -2.229916 0.072419 23 8 0 1.814620 2.247075 0.063098 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2061213 0.8998643 0.6855316 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 472.1611441119 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) = -0.290542054123E-01 A.U. after 11 cycles Convg = 0.4299D-08 -V/T = 0.9994 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 0.012591535 -0.029668434 -0.041826667 2 6 0.002138397 -0.019532282 0.026144327 3 6 0.000706724 0.019625147 0.025439461 4 6 0.012107372 0.030258918 -0.041546354 5 1 0.019640345 0.007563728 0.018343068 6 1 -0.027171116 0.007080009 0.005772285 7 1 0.019656907 -0.007234861 0.018338453 8 1 -0.027027226 -0.007643830 0.005622360 9 6 -0.014526942 0.012790045 0.005203096 10 1 0.012903840 0.010852092 -0.012854028 11 6 -0.014064054 -0.013167702 0.005369110 12 1 0.013119770 -0.010447071 -0.013010312 13 1 -0.006339498 -0.018694566 -0.002236466 14 1 -0.006624728 0.018564038 -0.002006265 15 6 0.004440628 0.002253611 -0.001900488 16 1 0.012047997 -0.013307873 -0.013786951 17 6 0.002926466 -0.002491669 -0.002543391 18 1 0.011876993 0.013503391 -0.013877498 19 6 0.037194758 -0.046283822 -0.019304034 20 6 0.036004105 0.046574625 -0.019033850 21 8 -0.039003906 -0.000697645 0.027706135 22 8 -0.031701006 0.052771460 0.023090593 23 8 -0.030897363 -0.052667310 0.022897416 ------------------------------------------------------------------- Cartesian Forces: Max 0.052771460 RMS 0.021880369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.052903042 RMS 0.006879926 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00007162 RMS(Int)= 0.00023975 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.935511 0.774309 1.445115 2 6 0 1.335831 1.361452 0.101028 3 6 0 1.370239 -1.352352 0.093978 4 6 0 0.952059 -0.784202 1.439806 5 1 0 1.672140 1.126216 2.159151 6 1 0 -0.016901 1.160590 1.773813 7 1 0 1.692525 -1.125321 2.155329 8 1 0 0.006765 -1.194056 1.760580 9 6 0 2.301733 0.709542 -0.648608 10 1 0 2.875226 1.253198 -1.374475 11 6 0 2.317250 -0.672976 -0.653781 12 1 0 2.902380 -1.198231 -1.383879 13 1 0 1.263509 -2.414924 -0.020482 14 1 0 1.210589 2.423194 -0.001327 15 6 0 -0.369573 -0.692654 -1.132746 16 1 0 -0.091716 -1.309879 -1.954605 17 6 0 -0.372457 0.696878 -1.125607 18 1 0 -0.105243 1.321523 -1.945587 19 6 0 -1.445035 1.139920 -0.203343 20 6 0 -1.432777 -1.151812 -0.210288 21 8 0 -1.967034 -0.009682 0.389394 22 8 0 -1.838762 2.230131 0.072407 23 8 0 -1.815014 -2.246864 0.063139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520382 0.000000 3 C 2.556804 2.714031 0.000000 4 C 1.558608 2.558013 1.519514 0.000000 5 H 1.084577 2.098644 3.240275 2.164641 0.000000 6 H 1.079047 2.160656 3.325790 2.198331 1.732779 7 H 2.164733 3.245215 2.098709 1.084724 2.251632 8 H 2.199216 3.324326 2.159092 1.079100 2.883746 9 C 2.500887 1.385607 2.381286 2.900752 2.907493 10 H 3.455708 2.135080 3.348168 3.971114 3.734977 11 C 2.899863 2.381558 1.384747 2.501844 3.400860 12 H 3.970226 3.348283 2.134308 3.456641 4.412437 13 H 3.525162 3.779022 1.074035 2.211040 4.178211 14 H 2.210584 1.073992 3.780121 3.525774 2.561805 15 C 3.240462 2.941080 2.228677 2.893633 4.279423 16 H 4.117904 3.660536 2.517104 3.589962 5.095953 17 C 2.885375 2.205570 2.953595 3.244885 3.892858 18 H 3.588799 2.503383 3.672395 4.124664 4.477288 19 C 2.918576 2.806232 3.771683 3.485432 3.911310 20 C 3.472620 3.752146 2.826604 2.923249 4.521522 21 O 3.186528 3.587768 3.609353 3.197553 4.203081 22 O 3.420575 3.291423 4.809609 4.329510 4.230787 23 O 4.313089 4.790533 3.308616 3.419252 5.284995 6 7 8 9 10 6 H 0.000000 7 H 2.879771 0.000000 8 H 2.354802 1.732725 0.000000 9 C 3.383435 3.405866 3.833373 0.000000 10 H 4.276060 4.417653 4.903641 1.073005 0.000000 11 C 3.834506 2.913074 3.382159 1.382615 2.130935 12 H 4.904819 3.740997 4.274602 2.130961 2.451597 13 H 4.200386 2.565401 2.498420 3.351827 4.229190 14 H 2.500404 4.180357 4.199762 2.132175 2.454678 15 C 3.465108 3.905238 2.960468 3.055555 3.791239 16 H 4.473244 4.484321 3.718294 3.392976 3.963415 17 C 2.957716 4.283585 3.471241 2.716428 3.304372 18 H 3.723928 5.102601 4.480665 2.801823 3.035463 19 C 2.439086 4.531990 3.378189 3.797599 4.477616 20 C 3.359846 3.919739 2.440980 4.195632 5.069349 21 O 2.662550 4.213733 2.679324 4.451641 5.305995 22 O 2.712541 5.297887 4.240396 4.469424 5.026883 23 O 4.215490 4.235321 2.703440 5.118059 6.026236 11 12 13 14 15 11 C 0.000000 12 H 1.072992 0.000000 13 H 2.132093 2.454607 0.000000 14 H 3.352113 4.229459 4.838445 0.000000 15 C 2.729251 3.320294 2.621126 3.672264 0.000000 16 H 2.810855 3.050050 2.607411 4.409890 1.064718 17 C 3.055102 3.792454 3.685241 2.598116 1.389553 18 H 3.393415 3.963644 4.420470 2.593307 2.188033 19 C 4.200509 5.075494 4.472870 2.956340 2.319210 20 C 3.806399 4.491443 2.983527 4.451035 1.480594 21 O 4.459065 5.316798 4.048406 4.021049 2.309815 22 O 5.121310 6.029334 5.586524 3.056346 3.486199 23 O 4.479587 5.044532 3.084240 5.564878 2.436188 16 17 18 19 20 16 H 0.000000 17 C 2.189321 0.000000 18 H 2.631453 1.064872 0.000000 19 C 3.301501 1.482323 2.205321 0.000000 20 C 2.205917 2.319427 3.300151 2.291775 0.000000 21 O 3.271339 2.310223 3.269635 1.394777 1.396249 22 O 4.437637 2.436422 2.811220 1.191478 3.417935 23 O 2.814070 3.487077 4.437532 3.417339 1.191641 21 22 23 21 O 0.000000 22 O 2.265767 0.000000 23 O 2.265952 4.477068 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 -0.935633 -0.774173 1.445101 2 6 0 -1.336041 -1.361255 0.101014 3 6 0 -1.370041 1.352554 0.093964 4 6 0 -0.951946 0.784341 1.439791 5 1 0 -1.672315 -1.125968 2.159136 6 1 0 0.016721 -1.160597 1.773798 7 1 0 -1.692361 1.125571 2.155315 8 1 0 -0.006591 1.194053 1.760565 9 6 0 -2.301845 -0.709200 -0.648623 10 1 0 -2.875420 -1.252769 -1.374490 11 6 0 -2.317154 0.673321 -0.653796 12 1 0 -2.902205 1.198663 -1.383893 13 1 0 -1.263151 2.415110 -0.020496 14 1 0 -1.210959 -2.423016 -0.001341 15 6 0 0.369671 0.692594 -1.132761 16 1 0 0.091908 1.309861 -1.954620 17 6 0 0.372347 -0.696938 -1.125621 18 1 0 0.105039 -1.321543 -1.945602 19 6 0 1.444859 -1.140141 -0.203357 20 6 0 1.432945 1.151592 -0.210303 21 8 0 1.967030 0.009382 0.389380 22 8 0 1.838421 -2.230412 0.072393 23 8 0 1.815346 2.246587 0.063125 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2061201 0.8998652 0.6855321 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 472.1611553194 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) = -0.290557357348E-01 A.U. after 10 cycles Convg = 0.4200D-08 -V/T = 0.9994 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 0.012552520 -0.029695609 -0.041787432 2 6 0.002081337 -0.019592916 0.026119309 3 6 0.000768133 0.019561687 0.025464051 4 6 0.012146901 0.030232158 -0.041585385 5 1 0.019634648 0.007551098 0.018359365 6 1 -0.027151711 0.007090333 0.005762491 7 1 0.019663047 -0.007247368 0.018322247 8 1 -0.027047363 -0.007634263 0.005632396 9 6 -0.014477202 0.012753064 0.005174321 10 1 0.012907452 0.010853221 -0.012856387 11 6 -0.014113390 -0.013212076 0.005398129 12 1 0.013115907 -0.010446252 -0.013008050 13 1 -0.006327051 -0.018571833 -0.002223063 14 1 -0.006640122 0.018685900 -0.002018825 15 6 0.004424429 0.002247188 -0.001946166 16 1 0.012022467 -0.013274892 -0.013738542 17 6 0.002938021 -0.002501151 -0.002497604 18 1 0.011903384 0.013538213 -0.013926466 19 6 0.037170672 -0.046240863 -0.019305108 20 6 0.036028435 0.046616452 -0.019032128 21 8 -0.039003478 -0.000721774 0.027705663 22 8 -0.031677873 0.052723270 0.023080333 23 8 -0.030919160 -0.052713588 0.022906849 ------------------------------------------------------------------- Cartesian Forces: Max 0.052723270 RMS 0.021880142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.052856734 RMS 0.006879867 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 -- first step. ITU= 0 Eigenvalues --- -0.02827 0.00590 0.01417 0.01742 0.01755 Eigenvalues --- 0.02103 0.02162 0.02525 0.02549 0.02588 Eigenvalues --- 0.02928 0.02989 0.03039 0.03151 0.03307 Eigenvalues --- 0.03348 0.03442 0.03638 0.03694 0.03978 Eigenvalues --- 0.03996 0.04144 0.04419 0.04912 0.05246 Eigenvalues --- 0.05368 0.06094 0.06697 0.06829 0.07452 Eigenvalues --- 0.07462 0.07936 0.08124 0.08348 0.09266 Eigenvalues --- 0.09505 0.11254 0.12781 0.13258 0.13652 Eigenvalues --- 0.14922 0.17120 0.17484 0.20140 0.25120 Eigenvalues --- 0.25194 0.27516 0.28384 0.28526 0.29444 Eigenvalues --- 0.29757 0.30813 0.30893 0.33904 0.35431 Eigenvalues --- 0.35449 0.36523 0.36853 0.36855 0.38143 Eigenvalues --- 0.45492 0.90369 0.90510 Eigenvectors required to have negative eigenvalues: R7 R13 R32 R31 R8 1 0.34928 0.34000 0.23106 0.22738 0.21185 R14 R9 R15 R26 R29 1 0.20567 0.18301 0.17908 0.14518 0.14502 RFO step: Lambda0=1.220456258D-03 Lambda=-3.50958748D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.848 Iteration 1 RMS(Cart)= 0.01594224 RMS(Int)= 0.00033298 Iteration 2 RMS(Cart)= 0.00025458 RMS(Int)= 0.00015275 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00015275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87317 -0.01031 0.00000 -0.03814 -0.03822 2.83495 R2 2.94542 -0.00907 0.00000 -0.04627 -0.04579 2.89963 R3 2.04955 0.02787 0.00000 0.06193 0.06193 2.11148 R4 2.03916 0.02930 0.00000 0.06359 0.06371 2.10286 R5 2.61839 0.00191 0.00000 0.02361 0.02334 2.64172 R6 2.02955 0.01507 0.00000 0.03876 0.03866 2.06821 R7 4.16807 -0.00245 0.00000 -0.07209 -0.07243 4.09564 R8 4.73076 0.00314 0.00000 -0.03863 -0.03847 4.69229 R9 5.30300 0.00703 0.00000 -0.01641 -0.01638 5.28662 R10 2.87134 -0.01020 0.00000 -0.03822 -0.03828 2.83306 R11 2.61662 0.00196 0.00000 0.02354 0.02326 2.63988 R12 2.02933 0.01516 0.00000 0.03845 0.03834 2.06767 R13 4.21278 -0.00276 0.00000 -0.07709 -0.07744 4.13535 R14 4.75738 0.00280 0.00000 -0.04297 -0.04279 4.71458 R15 5.34210 0.00695 0.00000 -0.01928 -0.01923 5.32287 R16 2.04983 0.02779 0.00000 0.06172 0.06172 2.11155 R17 2.03930 0.02919 0.00000 0.06365 0.06377 2.10307 R18 4.60929 -0.00918 0.00000 -0.03413 -0.03450 4.57478 R19 5.03148 -0.00060 0.00000 -0.00900 -0.00901 5.02247 R20 5.12598 0.01008 0.00000 -0.00389 -0.00359 5.12239 R21 4.61297 -0.00917 0.00000 -0.03450 -0.03489 4.57808 R22 5.06335 -0.00064 0.00000 -0.00969 -0.00970 5.05366 R23 5.10876 0.00977 0.00000 -0.00298 -0.00265 5.10610 R24 2.02768 0.02109 0.00000 0.04410 0.04410 2.07179 R25 2.61287 0.01989 0.00000 0.02742 0.02730 2.64017 R26 5.13347 -0.00167 0.00000 -0.04598 -0.04592 5.08755 R27 5.29476 -0.00148 0.00000 -0.03869 -0.03867 5.25609 R28 2.02766 0.02112 0.00000 0.04404 0.04404 2.07170 R29 5.15805 -0.00174 0.00000 -0.04871 -0.04866 5.10939 R30 5.31199 -0.00152 0.00000 -0.04082 -0.04081 5.27117 R31 4.95396 0.00366 0.00000 -0.04404 -0.04396 4.91000 R32 4.90973 0.00392 0.00000 -0.03856 -0.03848 4.87125 R33 2.01177 0.01609 0.00000 0.04035 0.04024 2.05201 R34 2.62570 0.01321 0.00000 0.03819 0.03800 2.66370 R35 2.79776 0.01449 0.00000 0.03535 0.03529 2.83306 R36 2.01223 0.01608 0.00000 0.04045 0.04035 2.05258 R37 2.80110 0.01422 0.00000 0.03447 0.03441 2.83550 R38 2.63573 0.01147 0.00000 0.01988 0.02016 2.65589 R39 2.25154 0.05288 0.00000 0.04744 0.04752 2.29907 R40 2.63848 0.01116 0.00000 0.01910 0.01938 2.65786 R41 2.25189 0.05260 0.00000 0.04714 0.04722 2.29911 A1 1.96100 0.00441 0.00000 0.01262 0.01255 1.97354 A2 1.85246 -0.00062 0.00000 -0.00069 -0.00070 1.85176 A3 1.94266 -0.00059 0.00000 0.00023 0.00024 1.94290 A4 1.89590 -0.00155 0.00000 -0.00494 -0.00485 1.89106 A5 1.94812 -0.00177 0.00000 -0.00989 -0.00993 1.93820 A6 1.85749 -0.00011 0.00000 0.00243 0.00243 1.85992 A7 2.07155 -0.00128 0.00000 -0.00619 -0.00617 2.06538 A8 2.02121 0.00184 0.00000 -0.00088 -0.00080 2.02041 A9 1.74307 0.00111 0.00000 0.00840 0.00825 1.75132 A10 2.17129 0.00478 0.00000 0.02241 0.02235 2.19364 A11 1.37407 0.00023 0.00000 0.00494 0.00482 1.37889 A12 2.08849 -0.00038 0.00000 0.00093 0.00076 2.08926 A13 2.20804 0.00200 0.00000 0.00983 0.00992 2.21796 A14 1.44112 -0.00303 0.00000 -0.00174 -0.00177 1.43935 A15 1.52287 -0.00188 0.00000 -0.00254 -0.00252 1.52035 A16 0.84946 0.00506 0.00000 0.01934 0.01943 0.86889 A17 2.07501 -0.00134 0.00000 -0.00658 -0.00657 2.06844 A18 2.02306 0.00187 0.00000 -0.00098 -0.00090 2.02216 A19 1.73338 0.00114 0.00000 0.00945 0.00930 1.74268 A20 2.15853 0.00482 0.00000 0.02377 0.02373 2.18226 A21 1.36520 0.00023 0.00000 0.00578 0.00566 1.37086 A22 2.08960 -0.00041 0.00000 0.00085 0.00068 2.09028 A23 2.19570 0.00213 0.00000 0.01109 0.01118 2.20688 A24 1.44267 -0.00305 0.00000 -0.00231 -0.00233 1.44034 A25 1.53089 -0.00189 0.00000 -0.00308 -0.00305 1.52784 A26 0.84343 0.00511 0.00000 0.01986 0.01996 0.86339 A27 1.96042 0.00440 0.00000 0.01256 0.01249 1.97291 A28 1.89602 -0.00157 0.00000 -0.00492 -0.00483 1.89118 A29 1.94912 -0.00170 0.00000 -0.00936 -0.00940 1.93972 A30 1.85325 -0.00059 0.00000 -0.00020 -0.00021 1.85304 A31 1.94164 -0.00063 0.00000 -0.00071 -0.00070 1.94094 A32 1.85722 -0.00014 0.00000 0.00241 0.00242 1.85964 A33 1.84097 -0.00339 0.00000 -0.01171 -0.01172 1.82925 A34 1.90791 0.00067 0.00000 0.00525 0.00542 1.91333 A35 2.14474 0.00547 0.00000 0.00389 0.00400 2.14874 A36 0.87008 0.00772 0.00000 0.00076 0.00029 0.87037 A37 1.84427 -0.00334 0.00000 -0.01148 -0.01148 1.83279 A38 1.90221 0.00067 0.00000 0.00514 0.00531 1.90753 A39 2.15507 0.00561 0.00000 0.00423 0.00432 2.15940 A40 0.86896 0.00764 0.00000 0.00050 0.00002 0.86898 A41 2.09458 0.00230 0.00000 0.00453 0.00459 2.09917 A42 2.07181 -0.00331 0.00000 -0.01287 -0.01284 2.05897 A43 2.09223 0.00136 0.00000 0.01024 0.01011 2.10234 A44 1.99289 0.00105 0.00000 0.01164 0.01166 2.00456 A45 1.60610 -0.00220 0.00000 0.00046 0.00043 1.60653 A46 1.57661 -0.00068 0.00000 0.00035 0.00036 1.57697 A47 1.79917 0.00204 0.00000 0.00748 0.00756 1.80672 A48 2.07252 -0.00332 0.00000 -0.01262 -0.01259 2.05993 A49 2.09460 0.00232 0.00000 0.00437 0.00444 2.09904 A50 2.09225 0.00134 0.00000 0.01006 0.00994 2.10219 A51 1.56748 -0.00061 0.00000 0.00177 0.00176 1.56924 A52 1.79109 0.00211 0.00000 0.00895 0.00902 1.80010 A53 1.99751 0.00102 0.00000 0.01106 0.01108 2.00859 A54 1.61240 -0.00221 0.00000 -0.00026 -0.00029 1.61211 A55 1.86998 -0.00059 0.00000 0.00028 0.00020 1.87018 A56 0.81863 0.00287 0.00000 0.01965 0.01974 0.83837 A57 1.56473 0.00070 0.00000 -0.00061 -0.00061 1.56412 A58 2.21385 0.00084 0.00000 0.02192 0.02197 2.23582 A59 1.35309 -0.00275 0.00000 0.00003 0.00000 1.35309 A60 2.28636 0.00251 0.00000 0.01256 0.01252 2.29888 A61 1.54994 -0.00096 0.00000 0.00399 0.00390 1.55385 A62 2.19476 0.00266 0.00000 0.00278 0.00278 2.19754 A63 2.08123 0.00130 0.00000 0.00267 0.00254 2.08378 A64 1.88127 -0.00297 0.00000 -0.01338 -0.01331 1.86796 A65 1.87822 -0.00069 0.00000 -0.00079 -0.00087 1.87735 A66 0.82450 0.00285 0.00000 0.01926 0.01934 0.84384 A67 1.57437 0.00060 0.00000 -0.00151 -0.00151 1.57286 A68 2.21634 0.00080 0.00000 0.02124 0.02128 2.23762 A69 2.29887 0.00239 0.00000 0.01113 0.01108 2.30996 A70 1.35978 -0.00278 0.00000 -0.00010 -0.00013 1.35965 A71 1.54382 -0.00100 0.00000 0.00367 0.00359 1.54741 A72 2.19207 0.00266 0.00000 0.00298 0.00299 2.19506 A73 1.87922 -0.00288 0.00000 -0.01305 -0.01298 1.86624 A74 2.07762 0.00133 0.00000 0.00296 0.00284 2.08045 A75 0.83816 0.00242 0.00000 0.00727 0.00744 0.84560 A76 1.97121 0.00469 0.00000 0.01958 0.01974 1.99095 A77 1.80298 0.00550 0.00000 0.02808 0.02823 1.83121 A78 1.65414 0.00095 0.00000 -0.00986 -0.00968 1.64445 A79 1.86381 0.00725 0.00000 0.02793 0.02802 1.89184 A80 2.28706 0.00610 0.00000 0.02340 0.02336 2.31042 A81 2.13196 -0.01334 0.00000 -0.05125 -0.05131 2.08064 A82 0.83252 0.00238 0.00000 0.00727 0.00743 0.83995 A83 1.97278 0.00465 0.00000 0.01928 0.01944 1.99223 A84 1.80087 0.00553 0.00000 0.02886 0.02901 1.82988 A85 1.65597 0.00081 0.00000 -0.01074 -0.01056 1.64541 A86 1.86360 0.00724 0.00000 0.02786 0.02796 1.89156 A87 2.28934 0.00607 0.00000 0.02347 0.02343 2.31277 A88 2.12991 -0.01330 0.00000 -0.05125 -0.05132 2.07859 A89 0.91300 0.00143 0.00000 -0.00609 -0.00627 0.90673 A90 1.87822 -0.00459 0.00000 -0.02249 -0.02275 1.85547 A91 1.88196 -0.00470 0.00000 -0.02279 -0.02304 1.85892 A92 1.92675 -0.00812 0.00000 -0.02860 -0.02896 1.89779 D1 -0.61561 -0.00138 0.00000 -0.01328 -0.01329 -0.62890 D2 2.99660 -0.00168 0.00000 -0.00037 -0.00046 2.99614 D3 1.16452 -0.00147 0.00000 -0.00885 -0.00889 1.15564 D4 1.26806 -0.00187 0.00000 -0.01075 -0.01094 1.25713 D5 1.57702 0.00085 0.00000 -0.00027 -0.00029 1.57672 D6 1.45419 -0.00121 0.00000 -0.01273 -0.01265 1.44153 D7 -1.21679 -0.00152 0.00000 0.00018 0.00018 -1.21661 D8 -3.04887 -0.00130 0.00000 -0.00830 -0.00825 -3.05711 D9 -2.94533 -0.00170 0.00000 -0.01020 -0.01030 -2.95562 D10 -2.63637 0.00102 0.00000 0.00028 0.00035 -2.63603 D11 -2.81501 -0.00199 0.00000 -0.01012 -0.01005 -2.82505 D12 0.79720 -0.00229 0.00000 0.00278 0.00279 0.79999 D13 -1.03488 -0.00208 0.00000 -0.00569 -0.00564 -1.04051 D14 -0.93134 -0.00248 0.00000 -0.00759 -0.00769 -0.93902 D15 -0.62238 0.00024 0.00000 0.00289 0.00295 -0.61943 D16 0.00438 -0.00004 0.00000 -0.00106 -0.00106 0.00333 D17 2.04914 0.00082 0.00000 0.00298 0.00297 2.05211 D18 -2.19103 -0.00131 0.00000 -0.00256 -0.00242 -2.19345 D19 -2.03967 -0.00089 0.00000 -0.00450 -0.00449 -2.04417 D20 0.00509 -0.00003 0.00000 -0.00047 -0.00047 0.00462 D21 2.04810 -0.00216 0.00000 -0.00601 -0.00586 2.04224 D22 2.20082 0.00122 0.00000 0.00132 0.00118 2.20199 D23 -2.03761 0.00209 0.00000 0.00535 0.00520 -2.03241 D24 0.00541 -0.00005 0.00000 -0.00019 -0.00019 0.00521 D25 0.75123 0.00195 0.00000 -0.00184 -0.00180 0.74942 D26 1.32104 0.00415 0.00000 0.00184 0.00171 1.32274 D27 0.37756 -0.00522 0.00000 -0.00178 -0.00146 0.37610 D28 -1.45527 -0.00206 0.00000 -0.01108 -0.01090 -1.46617 D29 -0.88546 0.00014 0.00000 -0.00739 -0.00739 -0.89285 D30 -1.82893 -0.00922 0.00000 -0.01101 -0.01056 -1.83949 D31 2.76211 0.00085 0.00000 -0.00116 -0.00113 2.76098 D32 -2.95126 0.00306 0.00000 0.00252 0.00238 -2.94888 D33 2.38845 -0.00631 0.00000 -0.00110 -0.00079 2.38766 D34 -2.72390 0.00056 0.00000 0.01602 0.01582 -2.70808 D35 0.65424 -0.00125 0.00000 0.00567 0.00553 0.65977 D36 -0.07133 0.00146 0.00000 0.00201 0.00193 -0.06940 D37 -2.97638 -0.00035 0.00000 -0.00834 -0.00835 -2.98473 D38 1.86023 -0.00001 0.00000 0.00778 0.00772 1.86794 D39 -1.04482 -0.00182 0.00000 -0.00257 -0.00257 -1.04739 D40 -1.09159 0.00508 0.00000 0.01755 0.01747 -1.07412 D41 0.32912 0.00481 0.00000 0.00954 0.00951 0.33863 D42 -0.65481 0.00671 0.00000 0.01952 0.01946 -0.63534 D43 1.68287 -0.00285 0.00000 -0.01039 -0.01021 1.67267 D44 2.37963 0.00369 0.00000 0.00696 0.00695 2.38659 D45 1.39570 0.00559 0.00000 0.01695 0.01691 1.41261 D46 -2.54980 -0.00397 0.00000 -0.01297 -0.01276 -2.56256 D47 -1.71289 0.00248 0.00000 0.01058 0.01046 -1.70243 D48 -2.69682 0.00439 0.00000 0.02057 0.02042 -2.67641 D49 -0.35914 -0.00518 0.00000 -0.00935 -0.00925 -0.36839 D50 3.13008 0.00453 0.00000 0.00937 0.00940 3.13949 D51 2.14615 0.00643 0.00000 0.01935 0.01936 2.16551 D52 -1.79935 -0.00313 0.00000 -0.01056 -0.01032 -1.80966 D53 0.60749 0.00146 0.00000 0.01505 0.01505 0.62255 D54 -1.46261 0.00130 0.00000 0.01419 0.01410 -1.44852 D55 2.80697 0.00213 0.00000 0.01180 0.01170 2.81867 D56 -2.99037 0.00163 0.00000 0.00034 0.00042 -2.98995 D57 1.22270 0.00147 0.00000 -0.00052 -0.00053 1.22217 D58 -0.79090 0.00230 0.00000 -0.00291 -0.00293 -0.79382 D59 -1.16068 0.00143 0.00000 0.00898 0.00902 -1.15166 D60 3.05240 0.00127 0.00000 0.00812 0.00807 3.06047 D61 1.03880 0.00209 0.00000 0.00573 0.00567 1.04447 D62 -1.26596 0.00180 0.00000 0.01065 0.01084 -1.25513 D63 2.94711 0.00164 0.00000 0.00979 0.00989 2.95700 D64 0.93351 0.00247 0.00000 0.00740 0.00749 0.94100 D65 -1.56674 -0.00094 0.00000 0.00010 0.00012 -1.56661 D66 2.64634 -0.00110 0.00000 -0.00076 -0.00083 2.64551 D67 0.63274 -0.00028 0.00000 -0.00315 -0.00322 0.62951 D68 -0.64674 0.00119 0.00000 -0.00656 -0.00642 -0.65316 D69 2.72777 -0.00058 0.00000 -0.01662 -0.01641 2.71136 D70 2.96875 0.00042 0.00000 0.00930 0.00931 2.97806 D71 0.06008 -0.00135 0.00000 -0.00076 -0.00068 0.05940 D72 1.03480 0.00180 0.00000 0.00332 0.00332 1.03812 D73 -1.87387 0.00003 0.00000 -0.00674 -0.00667 -1.88054 D74 1.10113 -0.00519 0.00000 -0.01791 -0.01783 1.08330 D75 -0.33570 -0.00488 0.00000 -0.00979 -0.00976 -0.34545 D76 0.65993 -0.00680 0.00000 -0.01950 -0.01943 0.64050 D77 -1.67451 0.00274 0.00000 0.01006 0.00988 -1.66462 D78 -2.38232 -0.00368 0.00000 -0.00722 -0.00722 -2.38954 D79 -1.38669 -0.00559 0.00000 -0.01693 -0.01690 -1.40359 D80 2.56205 0.00395 0.00000 0.01264 0.01242 2.57447 D81 1.70757 -0.00251 0.00000 -0.01089 -0.01077 1.69679 D82 2.70320 -0.00442 0.00000 -0.02060 -0.02045 2.68275 D83 0.36876 0.00511 0.00000 0.00896 0.00887 0.37762 D84 -3.14090 -0.00450 0.00000 -0.00961 -0.00966 3.13262 D85 -2.14527 -0.00642 0.00000 -0.01932 -0.01934 -2.16461 D86 1.80347 0.00312 0.00000 0.01024 0.00998 1.81345 D87 1.43552 0.00207 0.00000 0.01122 0.01105 1.44657 D88 0.86742 -0.00012 0.00000 0.00740 0.00740 0.87482 D89 1.80591 0.00911 0.00000 0.01067 0.01021 1.81612 D90 -0.77020 -0.00196 0.00000 0.00237 0.00234 -0.76786 D91 -1.33829 -0.00414 0.00000 -0.00145 -0.00132 -1.33961 D92 -0.39980 0.00509 0.00000 0.00182 0.00150 -0.39830 D93 -2.78134 -0.00086 0.00000 0.00160 0.00157 -2.77978 D94 2.93375 -0.00304 0.00000 -0.00222 -0.00208 2.93166 D95 -2.41095 0.00619 0.00000 0.00105 0.00073 -2.41022 D96 -0.48187 0.00250 0.00000 0.00982 0.00980 -0.47206 D97 -0.07925 -0.00067 0.00000 -0.00072 -0.00071 -0.07997 D98 0.92343 0.00121 0.00000 0.01127 0.01124 0.93467 D99 0.29166 -0.00146 0.00000 0.00370 0.00378 0.29543 D100 2.96889 0.00756 0.00000 0.01231 0.01231 2.98120 D101 2.33711 0.00489 0.00000 0.00474 0.00485 2.34196 D102 0.49109 -0.00254 0.00000 -0.00988 -0.00986 0.48123 D103 0.09572 0.00064 0.00000 0.00088 0.00087 0.09659 D104 -0.91704 -0.00124 0.00000 -0.01102 -0.01099 -0.92803 D105 -0.27330 0.00136 0.00000 -0.00359 -0.00366 -0.27697 D106 -2.98048 -0.00759 0.00000 -0.01255 -0.01255 -2.99302 D107 -2.33674 -0.00499 0.00000 -0.00512 -0.00522 -2.34196 D108 -0.00414 0.00004 0.00000 0.00022 0.00023 -0.00391 D109 2.90485 0.00194 0.00000 0.00950 0.00948 2.91433 D110 0.83862 0.00071 0.00000 -0.00794 -0.00813 0.83049 D111 1.15531 0.00284 0.00000 0.00088 0.00075 1.15605 D112 -2.90952 -0.00190 0.00000 -0.00933 -0.00930 -2.91882 D113 -0.00052 0.00000 0.00000 -0.00005 -0.00005 -0.00057 D114 -2.06676 -0.00123 0.00000 -0.01749 -0.01766 -2.08442 D115 -1.75007 0.00090 0.00000 -0.00867 -0.00879 -1.75885 D116 -0.84284 -0.00067 0.00000 0.00808 0.00827 -0.83456 D117 2.06616 0.00124 0.00000 0.01735 0.01752 2.08368 D118 -0.00008 0.00001 0.00000 -0.00008 -0.00009 -0.00017 D119 0.31661 0.00213 0.00000 0.00873 0.00879 0.32540 D120 -1.16250 -0.00281 0.00000 -0.00063 -0.00049 -1.16299 D121 1.74650 -0.00091 0.00000 0.00864 0.00876 1.75526 D122 -0.31974 -0.00214 0.00000 -0.00880 -0.00885 -0.32859 D123 -0.00305 -0.00002 0.00000 0.00002 0.00002 -0.00303 D124 -1.43390 0.00032 0.00000 0.00781 0.00798 -1.42591 D125 2.15172 0.00148 0.00000 0.01550 0.01555 2.16727 D126 -2.16793 -0.00150 0.00000 0.00412 0.00414 -2.16378 D127 2.69773 -0.00117 0.00000 -0.00753 -0.00740 2.69032 D128 0.00015 -0.00001 0.00000 0.00016 0.00017 0.00032 D129 1.96369 -0.00298 0.00000 -0.01122 -0.01124 1.95245 D130 1.03757 -0.00230 0.00000 -0.01679 -0.01686 1.02071 D131 -2.69996 0.00117 0.00000 0.00761 0.00748 -2.69248 D132 0.00015 -0.00001 0.00000 0.00016 0.00017 0.00032 D133 -1.95744 0.00299 0.00000 0.01129 0.01131 -1.94613 D134 1.43520 -0.00032 0.00000 -0.00801 -0.00819 1.42701 D135 -2.14788 -0.00150 0.00000 -0.01546 -0.01551 -2.16339 D136 2.17772 0.00150 0.00000 -0.00434 -0.00437 2.17335 D137 -1.04979 0.00236 0.00000 0.01747 0.01755 -1.03224 D138 -0.00523 0.00003 0.00000 0.00011 0.00011 -0.00512 D139 0.43928 0.00172 0.00000 0.01257 0.01264 0.45192 D140 0.00305 -0.00163 0.00000 -0.00789 -0.00809 -0.00504 D141 1.87128 -0.00081 0.00000 0.00674 0.00667 1.87795 D142 -1.81638 0.00137 0.00000 -0.00634 -0.00631 -1.82269 D143 -0.44459 -0.00168 0.00000 -0.01254 -0.01261 -0.45720 D144 -0.00008 0.00000 0.00000 -0.00008 -0.00009 -0.00016 D145 -0.43630 -0.00335 0.00000 -0.02055 -0.02082 -0.45712 D146 1.43192 -0.00253 0.00000 -0.00591 -0.00606 1.42587 D147 -2.25574 -0.00035 0.00000 -0.01899 -0.01904 -2.27477 D148 -0.01840 0.00166 0.00000 0.00792 0.00813 -0.01027 D149 0.42611 0.00335 0.00000 0.02038 0.02066 0.44677 D150 -0.01012 -0.00001 0.00000 -0.00008 -0.00007 -0.01019 D151 1.85811 0.00081 0.00000 0.01456 0.01469 1.87280 D152 -1.82955 0.00300 0.00000 0.00148 0.00171 -1.82784 D153 -1.86586 0.00078 0.00000 -0.00771 -0.00764 -1.87350 D154 -1.42134 0.00246 0.00000 0.00475 0.00488 -1.41646 D155 -1.85757 -0.00089 0.00000 -0.01572 -0.01585 -1.87342 D156 0.01065 -0.00007 0.00000 -0.00108 -0.00108 0.00957 D157 2.60618 0.00211 0.00000 -0.01416 -0.01406 2.59211 D158 1.80495 -0.00124 0.00000 0.00753 0.00748 1.81244 D159 2.24946 0.00045 0.00000 0.01999 0.02001 2.26947 D160 1.81324 -0.00291 0.00000 -0.00048 -0.00072 1.81252 D161 -2.60172 -0.00209 0.00000 0.01416 0.01404 -2.58768 D162 -0.00620 0.00010 0.00000 0.00108 0.00106 -0.00514 D163 0.24687 -0.00116 0.00000 -0.00345 -0.00346 0.24342 D164 1.73119 0.00059 0.00000 0.00016 -0.00008 1.73111 D165 -1.38251 0.00032 0.00000 -0.00227 -0.00228 -1.38479 D166 0.76337 0.00150 0.00000 0.00922 0.00933 0.77270 D167 2.24768 0.00325 0.00000 0.01283 0.01271 2.26039 D168 -0.86601 0.00298 0.00000 0.01040 0.01050 -0.85551 D169 2.07189 -0.00248 0.00000 0.01113 0.01119 2.08308 D170 -2.72698 -0.00073 0.00000 0.01475 0.01457 -2.71242 D171 0.44251 -0.00099 0.00000 0.01232 0.01236 0.45487 D172 -1.55852 -0.00001 0.00000 -0.00246 -0.00224 -1.56076 D173 -0.07421 0.00174 0.00000 0.00116 0.00114 -0.07307 D174 3.09529 0.00147 0.00000 -0.00127 -0.00107 3.09422 D175 -0.26169 0.00114 0.00000 0.00326 0.00326 -0.25843 D176 -1.73342 -0.00061 0.00000 -0.00052 -0.00029 -1.73372 D177 1.37936 -0.00032 0.00000 0.00195 0.00197 1.38133 D178 -0.77608 -0.00151 0.00000 -0.00906 -0.00917 -0.78525 D179 -2.24781 -0.00326 0.00000 -0.01285 -0.01273 -2.26054 D180 0.86497 -0.00297 0.00000 -0.01037 -0.01046 0.85451 D181 1.55628 -0.00010 0.00000 0.00104 0.00083 1.55710 D182 0.08454 -0.00185 0.00000 -0.00275 -0.00273 0.08181 D183 -3.08586 -0.00156 0.00000 -0.00028 -0.00046 -3.08633 D184 -2.08940 0.00252 0.00000 -0.01056 -0.01063 -2.10003 D185 2.72205 0.00077 0.00000 -0.01434 -0.01418 2.70787 D186 -0.44835 0.00106 0.00000 -0.01187 -0.01192 -0.46027 D187 0.12375 -0.00323 0.00000 -0.00681 -0.00664 0.11711 D188 -1.08390 0.00377 0.00000 0.01696 0.01665 -1.06725 D189 1.07307 -0.00332 0.00000 -0.01804 -0.01766 1.05540 D190 -0.13459 0.00368 0.00000 0.00573 0.00563 -0.12896 D191 -2.04286 -0.00393 0.00000 -0.02159 -0.02086 -2.06372 D192 3.03267 0.00307 0.00000 0.00218 0.00243 3.03510 D193 -0.13201 0.00326 0.00000 0.00660 0.00643 -0.12559 D194 1.08449 -0.00381 0.00000 -0.01736 -0.01705 1.06744 D195 -1.08566 0.00341 0.00000 0.01876 0.01838 -1.06727 D196 0.13085 -0.00365 0.00000 -0.00520 -0.00510 0.12575 D197 2.03116 0.00399 0.00000 0.02223 0.02149 2.05265 D198 -3.03552 -0.00308 0.00000 -0.00173 -0.00200 -3.03751 Item Value Threshold Converged? Maximum Force 0.052882 0.000450 NO RMS Force 0.006883 0.000300 NO Maximum Displacement 0.089494 0.001800 NO RMS Displacement 0.015963 0.001200 NO Predicted change in Energy=-1.791044D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.939320 0.762543 1.422553 2 6 0 1.323451 1.359189 0.100801 3 6 0 1.356662 -1.349749 0.093397 4 6 0 0.955726 -0.771779 1.417323 5 1 0 1.701661 1.119969 2.157092 6 1 0 -0.043604 1.150570 1.771250 7 1 0 1.722188 -1.118017 2.152987 8 1 0 -0.019950 -1.184725 1.758013 9 6 0 2.307663 0.716938 -0.656217 10 1 0 2.900746 1.281809 -1.385012 11 6 0 2.322659 -0.680089 -0.661532 12 1 0 2.927276 -1.226376 -1.394927 13 1 0 1.242399 -2.433132 -0.008693 14 1 0 1.190504 2.441814 0.010979 15 6 0 -0.340664 -0.702698 -1.126930 16 1 0 -0.056155 -1.334751 -1.962812 17 6 0 -0.344285 0.706849 -1.120012 18 1 0 -0.070456 1.346526 -1.954048 19 6 0 -1.448964 1.136390 -0.199887 20 6 0 -1.436840 -1.149017 -0.206731 21 8 0 -2.000029 -0.010426 0.397104 22 8 0 -1.885757 2.231047 0.101918 23 8 0 -1.862304 -2.248886 0.092398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500191 0.000000 3 C 2.530338 2.709152 0.000000 4 C 1.534419 2.531694 1.499193 0.000000 5 H 1.117347 2.104424 3.236877 2.163883 0.000000 6 H 1.112786 2.168585 3.320773 2.195302 1.787668 7 H 2.164006 3.241451 2.104571 1.117383 2.238084 8 H 2.196494 3.320027 2.166389 1.112896 2.904277 9 C 2.489122 1.397940 2.395311 2.888525 2.905922 10 H 3.463993 2.168291 3.390425 3.981633 3.743060 11 C 2.887598 2.395458 1.396965 2.489688 3.401542 12 H 3.980699 3.390369 2.167293 3.464451 4.429934 13 H 3.514636 3.794767 1.094165 2.208120 4.186416 14 H 2.208073 1.094450 3.796097 3.515694 2.571839 15 C 3.207048 2.920271 2.188331 2.856330 4.275279 16 H 4.104913 3.663212 2.494849 3.572975 5.107756 17 C 2.848751 2.167320 2.931753 3.211610 3.885354 18 H 3.572411 2.483051 3.674044 4.111740 4.482544 19 C 2.911353 2.797560 3.760112 3.469728 3.934724 20 C 3.457566 3.742310 2.816740 2.916202 4.537196 21 O 3.207616 3.606822 3.626762 3.218229 4.251807 22 O 3.446975 3.325530 4.830678 4.338350 4.281098 23 O 4.322860 4.813244 3.342184 3.446530 5.321089 6 7 8 9 10 6 H 0.000000 7 H 2.900039 0.000000 8 H 2.335453 1.787595 0.000000 9 C 3.407211 3.406093 3.855206 0.000000 10 H 4.318380 4.434591 4.949026 1.096343 0.000000 11 C 3.856026 2.910990 3.405389 1.397117 2.169482 12 H 4.949816 3.748556 4.316122 2.169350 2.508345 13 H 4.202966 2.575380 2.504655 3.387774 4.294783 14 H 2.507765 4.188470 4.203465 2.160647 2.493858 15 C 3.452868 3.896884 2.942466 3.041475 3.809411 16 H 4.485554 4.488794 3.724024 3.391791 3.990426 17 C 2.940526 4.279365 3.459231 2.692217 3.306211 18 H 3.730545 5.114223 4.493238 2.781402 3.025893 19 C 2.420872 4.546930 3.356044 3.807417 4.510615 20 C 3.337906 3.943182 2.422617 4.207746 5.109982 21 O 2.657779 4.262016 2.674279 4.493857 5.372467 22 O 2.710651 5.332952 4.229821 4.522396 5.101237 23 O 4.205059 4.286429 2.702033 5.171572 6.110253 11 12 13 14 15 11 C 0.000000 12 H 1.096294 0.000000 13 H 2.160167 2.493335 0.000000 14 H 3.388262 4.295180 4.875262 0.000000 15 C 2.703774 3.320466 2.598259 3.677943 0.000000 16 H 2.789385 3.038931 2.590611 4.439871 1.085879 17 C 3.040787 3.809993 3.689455 2.577755 1.409568 18 H 3.391867 3.989842 4.449024 2.578955 2.226310 19 C 4.211633 5.114907 4.474538 2.952184 2.338800 20 C 3.815831 4.523639 2.977666 4.454706 1.499190 21 O 4.500532 5.382216 4.067865 4.042533 2.356992 22 O 5.173811 6.112250 5.617131 3.084813 3.536133 23 O 4.532488 5.118373 3.111808 5.597226 2.488544 16 17 18 19 20 16 H 0.000000 17 C 2.227433 0.000000 18 H 2.681329 1.086179 0.000000 19 C 3.339814 1.500484 2.240876 0.000000 20 C 2.241564 2.339230 3.338841 2.285450 0.000000 21 O 3.331919 2.357459 3.330539 1.405439 1.406481 22 O 4.508377 2.488459 2.881786 1.216613 3.423686 23 O 2.884737 3.537045 4.508398 3.422920 1.216639 21 22 23 21 O 0.000000 22 O 2.263712 0.000000 23 O 2.263298 4.480005 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 -0.927278 -0.761776 1.433009 2 6 0 -1.330772 -1.357766 0.116741 3 6 0 -1.360915 1.351210 0.110187 4 6 0 -0.941962 0.772565 1.428226 5 1 0 -1.679567 -1.118426 2.178212 6 1 0 0.060026 -1.151005 1.767709 7 1 0 -1.697532 1.119583 2.174710 8 1 0 0.038919 1.184319 1.755134 9 6 0 -2.324844 -0.714247 -0.626185 10 1 0 -2.928841 -1.278312 -1.346593 11 6 0 -2.338280 0.682796 -0.631091 12 1 0 -2.952575 1.229904 -1.355781 13 1 0 -1.246841 2.434475 0.006642 14 1 0 -1.200375 -2.440532 0.024896 15 6 0 0.318216 0.702368 -1.134126 16 1 0 0.022648 1.334883 -1.965809 17 6 0 0.320285 -0.707183 -1.127457 18 1 0 0.033934 -1.346410 -1.957624 19 6 0 1.437370 -1.138158 -0.223115 20 6 0 1.427824 1.147263 -0.229467 21 8 0 1.998169 0.007920 0.366179 22 8 0 1.877108 -2.233371 0.072326 23 8 0 1.858765 2.246588 0.063765 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2089143 0.8898704 0.6781262 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 470.6408320696 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) = -0.463274453296E-01 A.U. after 15 cycles Convg = 0.4631D-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 0.004603699 -0.008445288 -0.010323735 2 6 0.000442360 -0.007609668 0.006320389 3 6 -0.000212726 0.007751462 0.005743689 4 6 0.004308236 0.008634406 -0.010304053 5 1 0.003240186 0.001978930 0.004861023 6 1 -0.005601690 0.000662283 0.000237099 7 1 0.003283838 -0.001955014 0.004815441 8 1 -0.005610578 -0.000636272 0.000321564 9 6 -0.007494400 -0.004101297 -0.003677495 10 1 0.003019264 0.000953374 -0.000273414 11 6 -0.007446746 0.003911099 -0.003454371 12 1 0.003047556 -0.000888170 -0.000369899 13 1 -0.003461423 -0.004686343 -0.001434846 14 1 -0.003450450 0.004624641 -0.001318963 15 6 -0.002525526 -0.000115234 0.007704216 16 1 0.004569311 -0.002778792 -0.001829630 17 6 -0.003599506 -0.000263217 0.007117578 18 1 0.004552806 0.002845278 -0.001999018 19 6 0.018490110 -0.007823134 -0.008240737 20 6 0.018245373 0.008235123 -0.008346774 21 8 -0.013849655 -0.000211124 0.003583806 22 8 -0.007339957 0.001518845 0.005455504 23 8 -0.007210080 -0.001601889 0.005412626 ------------------------------------------------------------------- Cartesian Forces: Max 0.018490110 RMS 0.006019128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006725716 RMS 0.001447892 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 --- -0.04467 0.00603 0.01412 0.01707 0.01726 Eigenvalues --- 0.02080 0.02145 0.02369 0.02526 0.02562 Eigenvalues --- 0.02912 0.02925 0.03026 0.03147 0.03277 Eigenvalues --- 0.03342 0.03427 0.03624 0.03649 0.03990 Eigenvalues --- 0.04015 0.04099 0.04454 0.04919 0.05188 Eigenvalues --- 0.05280 0.05998 0.06609 0.06815 0.07421 Eigenvalues --- 0.07432 0.07933 0.08141 0.08327 0.09259 Eigenvalues --- 0.09433 0.11359 0.12237 0.13246 0.13697 Eigenvalues --- 0.14768 0.16217 0.17421 0.20189 0.25028 Eigenvalues --- 0.25552 0.26787 0.28405 0.28583 0.29286 Eigenvalues --- 0.29661 0.30581 0.31747 0.33768 0.35438 Eigenvalues --- 0.35533 0.36455 0.36855 0.37189 0.38583 Eigenvalues --- 0.46609 0.90164 0.91288 Eigenvectors required to have negative eigenvalues: R7 R13 R31 R32 R8 1 0.34603 0.34200 0.23806 0.23710 0.21619 R14 R9 R15 R29 R26 1 0.21460 0.19574 0.19447 0.16498 0.16329 RFO step: Lambda0=5.991459938D-04 Lambda=-4.51304162D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00920774 RMS(Int)= 0.00021500 Iteration 2 RMS(Cart)= 0.00013554 RMS(Int)= 0.00015039 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83495 -0.00412 0.00000 -0.02004 -0.02018 2.81477 R2 2.89963 -0.00673 0.00000 -0.03184 -0.03207 2.86756 R3 2.11148 0.00604 0.00000 0.01752 0.01752 2.12900 R4 2.10286 0.00528 0.00000 0.01741 0.01742 2.12028 R5 2.64172 -0.00032 0.00000 -0.01002 -0.00968 2.63205 R6 2.06821 0.00451 0.00000 0.01370 0.01395 2.08216 R7 4.09564 -0.00129 0.00000 0.05840 0.05823 4.15387 R8 4.69229 -0.00016 0.00000 0.01938 0.01919 4.71147 R9 5.28662 -0.00098 0.00000 0.01692 0.01705 5.30367 R10 2.83306 -0.00400 0.00000 -0.01905 -0.01925 2.81381 R11 2.63988 -0.00035 0.00000 -0.00968 -0.00950 2.63038 R12 2.06767 0.00460 0.00000 0.01346 0.01365 2.08133 R13 4.13535 -0.00149 0.00000 0.03178 0.03170 4.16705 R14 4.71458 -0.00038 0.00000 -0.00083 -0.00099 4.71359 R15 5.32287 -0.00108 0.00000 0.00203 0.00214 5.32501 R16 2.11155 0.00603 0.00000 0.01734 0.01734 2.12889 R17 2.10307 0.00523 0.00000 0.01706 0.01708 2.12015 R18 4.57478 -0.00192 0.00000 -0.01280 -0.01273 4.56205 R19 5.02247 -0.00006 0.00000 0.00261 0.00271 5.02519 R20 5.12239 0.00040 0.00000 -0.02726 -0.02739 5.09500 R21 4.57808 -0.00192 0.00000 -0.01681 -0.01676 4.56132 R22 5.05366 -0.00014 0.00000 -0.00282 -0.00270 5.05095 R23 5.10610 0.00040 0.00000 -0.02674 -0.02684 5.07927 R24 2.07179 0.00231 0.00000 0.00656 0.00656 2.07834 R25 2.64017 -0.00300 0.00000 0.00203 0.00226 2.64243 R26 5.08755 -0.00122 0.00000 -0.01867 -0.01870 5.06886 R27 5.25609 -0.00162 0.00000 -0.06666 -0.06664 5.18945 R28 2.07170 0.00237 0.00000 0.00654 0.00654 2.07824 R29 5.10939 -0.00130 0.00000 -0.02823 -0.02820 5.08120 R30 5.27117 -0.00169 0.00000 -0.07185 -0.07183 5.19935 R31 4.91000 -0.00030 0.00000 0.00470 0.00449 4.91449 R32 4.87125 -0.00015 0.00000 0.02789 0.02764 4.89889 R33 2.05201 0.00376 0.00000 0.01196 0.01207 2.06409 R34 2.66370 -0.00058 0.00000 -0.00750 -0.00757 2.65612 R35 2.83306 -0.00360 0.00000 -0.01024 -0.01028 2.82278 R36 2.05258 0.00378 0.00000 0.01216 0.01229 2.06487 R37 2.83550 -0.00358 0.00000 -0.01119 -0.01116 2.82434 R38 2.65589 -0.00039 0.00000 0.00104 0.00124 2.65713 R39 2.29907 0.00491 0.00000 0.00496 0.00504 2.30411 R40 2.65786 -0.00042 0.00000 0.00051 0.00066 2.65853 R41 2.29911 0.00485 0.00000 0.00496 0.00503 2.30414 A1 1.97354 0.00097 0.00000 0.00819 0.00814 1.98168 A2 1.85176 0.00035 0.00000 0.00815 0.00819 1.85994 A3 1.94290 -0.00038 0.00000 0.00236 0.00238 1.94528 A4 1.89106 -0.00024 0.00000 -0.00117 -0.00137 1.88969 A5 1.93820 -0.00070 0.00000 -0.01002 -0.00997 1.92823 A6 1.85992 0.00000 0.00000 -0.00771 -0.00773 1.85219 A7 2.06538 -0.00050 0.00000 0.01197 0.01165 2.07704 A8 2.02041 0.00004 0.00000 0.00144 0.00104 2.02145 A9 1.75132 0.00010 0.00000 -0.00501 -0.00502 1.74630 A10 2.19364 0.00112 0.00000 -0.00238 -0.00249 2.19115 A11 1.37889 0.00086 0.00000 -0.00224 -0.00223 1.37666 A12 2.08926 0.00083 0.00000 0.01307 0.01214 2.10140 A13 2.21796 -0.00070 0.00000 -0.03234 -0.03224 2.18572 A14 1.43935 -0.00095 0.00000 -0.01328 -0.01300 1.42635 A15 1.52035 -0.00088 0.00000 -0.01800 -0.01797 1.50238 A16 0.86889 0.00021 0.00000 0.00110 0.00099 0.86988 A17 2.06844 -0.00053 0.00000 0.00958 0.00943 2.07787 A18 2.02216 0.00003 0.00000 -0.00090 -0.00114 2.02102 A19 1.74268 0.00009 0.00000 -0.00035 -0.00034 1.74234 A20 2.18226 0.00112 0.00000 0.00403 0.00398 2.18623 A21 1.37086 0.00085 0.00000 0.00065 0.00069 1.37155 A22 2.09028 0.00082 0.00000 0.01162 0.01099 2.10127 A23 2.20688 -0.00063 0.00000 -0.02446 -0.02443 2.18245 A24 1.44034 -0.00097 0.00000 -0.01396 -0.01371 1.42663 A25 1.52784 -0.00089 0.00000 -0.01821 -0.01819 1.50965 A26 0.86339 0.00022 0.00000 0.00405 0.00396 0.86735 A27 1.97291 0.00098 0.00000 0.00901 0.00896 1.98187 A28 1.89118 -0.00025 0.00000 -0.00205 -0.00224 1.88894 A29 1.93972 -0.00069 0.00000 -0.00839 -0.00830 1.93142 A30 1.85304 0.00034 0.00000 0.00811 0.00812 1.86116 A31 1.94094 -0.00037 0.00000 0.00069 0.00069 1.94163 A32 1.85964 -0.00001 0.00000 -0.00769 -0.00768 1.85195 A33 1.82925 -0.00075 0.00000 0.00207 0.00211 1.83136 A34 1.91333 0.00073 0.00000 0.01314 0.01313 1.92646 A35 2.14874 0.00100 0.00000 0.00979 0.00984 2.15858 A36 0.87037 -0.00071 0.00000 -0.00677 -0.00689 0.86348 A37 1.83279 -0.00076 0.00000 0.00167 0.00169 1.83448 A38 1.90753 0.00074 0.00000 0.01252 0.01251 1.92004 A39 2.15940 0.00097 0.00000 0.00951 0.00954 2.16893 A40 0.86898 -0.00071 0.00000 -0.00641 -0.00653 0.86245 A41 2.09917 0.00065 0.00000 0.00683 0.00665 2.10582 A42 2.05897 -0.00030 0.00000 0.00151 0.00118 2.06015 A43 2.10234 -0.00015 0.00000 -0.00130 -0.00135 2.10098 A44 2.00456 0.00061 0.00000 0.00584 0.00572 2.01028 A45 1.60653 -0.00026 0.00000 -0.00054 -0.00061 1.60592 A46 1.57697 0.00025 0.00000 -0.00337 -0.00342 1.57355 A47 1.80672 0.00078 0.00000 0.00291 0.00284 1.80957 A48 2.05993 -0.00035 0.00000 0.00060 0.00029 2.06022 A49 2.09904 0.00066 0.00000 0.00677 0.00664 2.10568 A50 2.10219 -0.00013 0.00000 -0.00095 -0.00100 2.10120 A51 1.56924 0.00023 0.00000 0.00152 0.00150 1.57074 A52 1.80010 0.00078 0.00000 0.00821 0.00820 1.80831 A53 2.00859 0.00061 0.00000 0.00465 0.00455 2.01314 A54 1.61211 -0.00025 0.00000 -0.00212 -0.00220 1.60990 A55 1.87018 -0.00041 0.00000 -0.00107 -0.00114 1.86905 A56 0.83837 0.00112 0.00000 0.00587 0.00579 0.84416 A57 1.56412 -0.00021 0.00000 0.00207 0.00208 1.56620 A58 2.23582 0.00122 0.00000 -0.00560 -0.00563 2.23018 A59 1.35309 -0.00069 0.00000 -0.01545 -0.01515 1.33794 A60 2.29888 0.00070 0.00000 0.00289 0.00277 2.30165 A61 1.55385 0.00032 0.00000 -0.01147 -0.01143 1.54242 A62 2.19754 0.00013 0.00000 0.00489 0.00461 2.20215 A63 2.08378 0.00045 0.00000 0.01557 0.01527 2.09905 A64 1.86796 -0.00060 0.00000 -0.00347 -0.00344 1.86452 A65 1.87735 -0.00046 0.00000 -0.00444 -0.00454 1.87281 A66 0.84384 0.00111 0.00000 0.00348 0.00333 0.84717 A67 1.57286 -0.00027 0.00000 -0.00023 -0.00017 1.57269 A68 2.23762 0.00118 0.00000 -0.00950 -0.00957 2.22805 A69 2.30996 0.00062 0.00000 -0.00261 -0.00277 2.30718 A70 1.35965 -0.00066 0.00000 -0.01622 -0.01588 1.34378 A71 1.54741 0.00028 0.00000 -0.01360 -0.01354 1.53387 A72 2.19506 0.00012 0.00000 0.00744 0.00706 2.20212 A73 1.86624 -0.00054 0.00000 -0.00188 -0.00196 1.86428 A74 2.08045 0.00044 0.00000 0.01673 0.01629 2.09675 A75 0.84560 0.00021 0.00000 -0.00160 -0.00165 0.84396 A76 1.99095 0.00186 0.00000 0.01447 0.01433 2.00528 A77 1.83121 0.00272 0.00000 0.00774 0.00755 1.83875 A78 1.64445 0.00003 0.00000 0.01289 0.01281 1.65726 A79 1.89184 0.00232 0.00000 0.01404 0.01390 1.90574 A80 2.31042 0.00324 0.00000 0.02416 0.02407 2.33449 A81 2.08064 -0.00552 0.00000 -0.03789 -0.03775 2.04290 A82 0.83995 0.00024 0.00000 0.00008 0.00002 0.83998 A83 1.99223 0.00188 0.00000 0.01373 0.01363 2.00586 A84 1.82988 0.00268 0.00000 0.01061 0.01045 1.84033 A85 1.64541 0.00000 0.00000 0.01019 0.01012 1.65553 A86 1.89156 0.00237 0.00000 0.01451 0.01439 1.90596 A87 2.31277 0.00317 0.00000 0.02328 0.02319 2.33595 A88 2.07859 -0.00551 0.00000 -0.03753 -0.03738 2.04121 A89 0.90673 -0.00123 0.00000 -0.01224 -0.01231 0.89442 A90 1.85547 -0.00245 0.00000 -0.01930 -0.01934 1.83613 A91 1.85892 -0.00247 0.00000 -0.02006 -0.02008 1.83884 A92 1.89779 -0.00331 0.00000 -0.01909 -0.01924 1.87855 D1 -0.62890 0.00012 0.00000 0.03392 0.03411 -0.59479 D2 2.99614 -0.00087 0.00000 -0.02459 -0.02443 2.97171 D3 1.15564 0.00007 0.00000 -0.00023 -0.00011 1.15552 D4 1.25713 -0.00028 0.00000 -0.00605 -0.00594 1.25118 D5 1.57672 -0.00030 0.00000 -0.00248 -0.00241 1.57432 D6 1.44153 0.00060 0.00000 0.04233 0.04243 1.48396 D7 -1.21661 -0.00040 0.00000 -0.01619 -0.01611 -1.23272 D8 -3.05711 0.00054 0.00000 0.00817 0.00821 -3.04890 D9 -2.95562 0.00019 0.00000 0.00235 0.00238 -2.95324 D10 -2.63603 0.00017 0.00000 0.00593 0.00592 -2.63011 D11 -2.82505 0.00060 0.00000 0.03902 0.03915 -2.78590 D12 0.79999 -0.00039 0.00000 -0.01950 -0.01939 0.78060 D13 -1.04051 0.00055 0.00000 0.00486 0.00493 -1.03559 D14 -0.93902 0.00019 0.00000 -0.00096 -0.00090 -0.93993 D15 -0.61943 0.00018 0.00000 0.00262 0.00263 -0.61679 D16 0.00333 -0.00001 0.00000 -0.00307 -0.00304 0.00029 D17 2.05211 0.00083 0.00000 0.01099 0.01096 2.06307 D18 -2.19345 0.00028 0.00000 -0.00432 -0.00426 -2.19772 D19 -2.04417 -0.00085 0.00000 -0.01727 -0.01720 -2.06136 D20 0.00462 -0.00001 0.00000 -0.00320 -0.00320 0.00142 D21 2.04224 -0.00057 0.00000 -0.01851 -0.01842 2.02382 D22 2.20199 -0.00031 0.00000 -0.00156 -0.00154 2.20046 D23 -2.03241 0.00053 0.00000 0.01251 0.01246 -2.01994 D24 0.00521 -0.00003 0.00000 -0.00280 -0.00276 0.00245 D25 0.74942 -0.00004 0.00000 0.00227 0.00226 0.75169 D26 1.32274 -0.00031 0.00000 0.00225 0.00218 1.32493 D27 0.37610 0.00017 0.00000 0.00345 0.00347 0.37957 D28 -1.46617 -0.00049 0.00000 -0.00261 -0.00259 -1.46876 D29 -0.89285 -0.00076 0.00000 -0.00262 -0.00267 -0.89552 D30 -1.83949 -0.00028 0.00000 -0.00142 -0.00138 -1.84088 D31 2.76098 0.00017 0.00000 0.00877 0.00879 2.76977 D32 -2.94888 -0.00009 0.00000 0.00875 0.00871 -2.94018 D33 2.38766 0.00038 0.00000 0.00995 0.00999 2.39765 D34 -2.70808 0.00035 0.00000 -0.00398 -0.00407 -2.71215 D35 0.65977 -0.00059 0.00000 -0.03833 -0.03848 0.62129 D36 -0.06940 0.00114 0.00000 0.05361 0.05408 -0.01532 D37 -2.98473 0.00021 0.00000 0.01927 0.01967 -2.96506 D38 1.86794 0.00001 0.00000 0.01012 0.01047 1.87841 D39 -1.04739 -0.00093 0.00000 -0.02422 -0.02394 -1.07133 D40 -1.07412 0.00094 0.00000 0.00788 0.00780 -1.06633 D41 0.33863 0.00093 0.00000 0.00278 0.00278 0.34141 D42 -0.63534 0.00197 0.00000 0.01496 0.01502 -0.62033 D43 1.67267 -0.00168 0.00000 -0.01806 -0.01816 1.65451 D44 2.38659 0.00082 0.00000 0.01068 0.01054 2.39712 D45 1.41261 0.00187 0.00000 0.02285 0.02277 1.43539 D46 -2.56256 -0.00179 0.00000 -0.01016 -0.01040 -2.57296 D47 -1.70243 0.00081 0.00000 -0.00344 -0.00316 -1.70559 D48 -2.67641 0.00186 0.00000 0.00874 0.00907 -2.66733 D49 -0.36839 -0.00180 0.00000 -0.02428 -0.02410 -0.39250 D50 3.13949 0.00129 0.00000 -0.00132 -0.00135 3.13813 D51 2.16551 0.00234 0.00000 0.01085 0.01088 2.17639 D52 -1.80966 -0.00132 0.00000 -0.02216 -0.02229 -1.83196 D53 0.62255 -0.00009 0.00000 -0.02780 -0.02794 0.59460 D54 -1.44852 -0.00055 0.00000 -0.03558 -0.03564 -1.48415 D55 2.81867 -0.00054 0.00000 -0.03142 -0.03149 2.78718 D56 -2.98995 0.00086 0.00000 0.01885 0.01865 -2.97130 D57 1.22217 0.00040 0.00000 0.01106 0.01096 1.23314 D58 -0.79382 0.00040 0.00000 0.01522 0.01511 -0.77871 D59 -1.15166 -0.00009 0.00000 -0.00291 -0.00304 -1.15469 D60 3.06047 -0.00055 0.00000 -0.01069 -0.01073 3.04974 D61 1.04447 -0.00055 0.00000 -0.00653 -0.00658 1.03789 D62 -1.25513 0.00025 0.00000 0.00154 0.00146 -1.25366 D63 2.95700 -0.00021 0.00000 -0.00625 -0.00623 2.95077 D64 0.94100 -0.00021 0.00000 -0.00209 -0.00208 0.93892 D65 -1.56661 0.00027 0.00000 -0.00142 -0.00151 -1.56812 D66 2.64551 -0.00019 0.00000 -0.00921 -0.00920 2.63631 D67 0.62951 -0.00019 0.00000 -0.00505 -0.00505 0.62446 D68 -0.65316 0.00054 0.00000 0.03225 0.03230 -0.62086 D69 2.71136 -0.00035 0.00000 0.00039 0.00040 2.71175 D70 2.97806 -0.00020 0.00000 -0.01280 -0.01315 2.96491 D71 0.05940 -0.00109 0.00000 -0.04466 -0.04505 0.01435 D72 1.03812 0.00090 0.00000 0.02535 0.02512 1.06324 D73 -1.88054 0.00001 0.00000 -0.00651 -0.00678 -1.88732 D74 1.08330 -0.00098 0.00000 -0.00679 -0.00669 1.07661 D75 -0.34545 -0.00093 0.00000 -0.00163 -0.00162 -0.34707 D76 0.64050 -0.00201 0.00000 -0.01211 -0.01212 0.62838 D77 -1.66462 0.00164 0.00000 0.01857 0.01866 -1.64597 D78 -2.38954 -0.00079 0.00000 -0.01042 -0.01027 -2.39981 D79 -1.40359 -0.00187 0.00000 -0.02090 -0.02077 -1.42436 D80 2.57447 0.00178 0.00000 0.00978 0.01001 2.58448 D81 1.69679 -0.00080 0.00000 0.00189 0.00171 1.69850 D82 2.68275 -0.00188 0.00000 -0.00859 -0.00879 2.67395 D83 0.37762 0.00177 0.00000 0.02209 0.02199 0.39961 D84 3.13262 -0.00130 0.00000 -0.00061 -0.00056 3.13206 D85 -2.16461 -0.00238 0.00000 -0.01109 -0.01107 -2.17567 D86 1.81345 0.00127 0.00000 0.01959 0.01971 1.83317 D87 1.44657 0.00054 0.00000 0.00816 0.00816 1.45472 D88 0.87482 0.00079 0.00000 0.00758 0.00765 0.88247 D89 1.81612 0.00030 0.00000 0.00650 0.00647 1.82259 D90 -0.76786 0.00007 0.00000 0.00221 0.00223 -0.76564 D91 -1.33961 0.00032 0.00000 0.00163 0.00172 -1.33789 D92 -0.39830 -0.00017 0.00000 0.00056 0.00054 -0.39777 D93 -2.77978 -0.00014 0.00000 -0.00340 -0.00340 -2.78317 D94 2.93166 0.00010 0.00000 -0.00398 -0.00390 2.92776 D95 -2.41022 -0.00038 0.00000 -0.00506 -0.00508 -2.41530 D96 -0.47206 0.00069 0.00000 0.00375 0.00377 -0.46830 D97 -0.07997 0.00023 0.00000 0.00858 0.00853 -0.07143 D98 0.93467 0.00080 0.00000 0.00601 0.00599 0.94066 D99 0.29543 -0.00015 0.00000 0.00292 0.00289 0.29832 D100 2.98120 0.00158 0.00000 0.00899 0.00901 2.99021 D101 2.34196 0.00063 0.00000 0.00590 0.00592 2.34787 D102 0.48123 -0.00071 0.00000 -0.00508 -0.00509 0.47613 D103 0.09659 -0.00023 0.00000 -0.00724 -0.00721 0.08939 D104 -0.92803 -0.00082 0.00000 -0.00679 -0.00677 -0.93480 D105 -0.27697 0.00009 0.00000 -0.00299 -0.00297 -0.27994 D106 -2.99302 -0.00156 0.00000 -0.00997 -0.00997 -3.00299 D107 -2.34196 -0.00065 0.00000 -0.00617 -0.00617 -2.34814 D108 -0.00391 0.00004 0.00000 0.00348 0.00350 -0.00041 D109 2.91433 0.00104 0.00000 0.03643 0.03633 2.95066 D110 0.83049 0.00019 0.00000 0.03011 0.03016 0.86064 D111 1.15605 0.00088 0.00000 0.03405 0.03408 1.19013 D112 -2.91882 -0.00100 0.00000 -0.03203 -0.03189 -2.95071 D113 -0.00057 -0.00001 0.00000 0.00093 0.00094 0.00037 D114 -2.08442 -0.00086 0.00000 -0.00540 -0.00523 -2.08965 D115 -1.75885 -0.00016 0.00000 -0.00145 -0.00131 -1.76017 D116 -0.83456 -0.00015 0.00000 -0.02769 -0.02775 -0.86231 D117 2.08368 0.00084 0.00000 0.00526 0.00508 2.08877 D118 -0.00017 -0.00001 0.00000 -0.00106 -0.00109 -0.00125 D119 0.32540 0.00069 0.00000 0.00288 0.00283 0.32823 D120 -1.16299 -0.00086 0.00000 -0.03126 -0.03128 -1.19427 D121 1.75526 0.00013 0.00000 0.00169 0.00155 1.75680 D122 -0.32859 -0.00072 0.00000 -0.00463 -0.00462 -0.33322 D123 -0.00303 -0.00002 0.00000 -0.00069 -0.00070 -0.00373 D124 -1.42591 0.00010 0.00000 -0.01130 -0.01142 -1.43734 D125 2.16727 0.00017 0.00000 0.00053 0.00043 2.16770 D126 -2.16378 -0.00039 0.00000 -0.00515 -0.00525 -2.16904 D127 2.69032 -0.00006 0.00000 -0.00979 -0.00977 2.68055 D128 0.00032 0.00001 0.00000 0.00204 0.00208 0.00240 D129 1.95245 -0.00055 0.00000 -0.00364 -0.00360 1.94885 D130 1.02071 -0.00072 0.00000 0.00865 0.00854 1.02925 D131 -2.69248 0.00006 0.00000 0.01072 0.01072 -2.68176 D132 0.00032 0.00001 0.00000 0.00203 0.00208 0.00239 D133 -1.94613 0.00061 0.00000 0.00651 0.00651 -1.93962 D134 1.42701 -0.00011 0.00000 0.00950 0.00957 1.43658 D135 -2.16339 -0.00016 0.00000 0.00081 0.00093 -2.16246 D136 2.17335 0.00044 0.00000 0.00529 0.00537 2.17872 D137 -1.03224 0.00074 0.00000 -0.00453 -0.00456 -1.03679 D138 -0.00512 0.00000 0.00000 -0.00063 -0.00062 -0.00574 D139 0.45192 0.00019 0.00000 0.00413 0.00397 0.45588 D140 -0.00504 -0.00064 0.00000 -0.00822 -0.00826 -0.01330 D141 1.87795 -0.00098 0.00000 -0.02990 -0.02994 1.84801 D142 -1.82269 -0.00083 0.00000 0.01494 0.01483 -1.80786 D143 -0.45720 -0.00020 0.00000 -0.00581 -0.00567 -0.46287 D144 -0.00016 -0.00001 0.00000 -0.00106 -0.00108 -0.00125 D145 -0.45712 -0.00084 0.00000 -0.01340 -0.01331 -0.47043 D146 1.42587 -0.00118 0.00000 -0.03509 -0.03499 1.39087 D147 -2.27477 -0.00103 0.00000 0.00976 0.00978 -2.26499 D148 -0.01027 0.00064 0.00000 0.00661 0.00670 -0.00357 D149 0.44677 0.00083 0.00000 0.01136 0.01128 0.45805 D150 -0.01019 0.00000 0.00000 -0.00099 -0.00095 -0.01114 D151 1.87280 -0.00034 0.00000 -0.02267 -0.02262 1.85017 D152 -1.82784 -0.00020 0.00000 0.02217 0.02215 -1.80570 D153 -1.87350 0.00093 0.00000 0.02408 0.02412 -1.84939 D154 -1.41646 0.00112 0.00000 0.02883 0.02870 -1.38776 D155 -1.87342 0.00028 0.00000 0.01649 0.01647 -1.85695 D156 0.00957 -0.00005 0.00000 -0.00520 -0.00521 0.00436 D157 2.59211 0.00009 0.00000 0.03964 0.03956 2.63168 D158 1.81244 0.00088 0.00000 -0.01187 -0.01175 1.80068 D159 2.26947 0.00107 0.00000 -0.00712 -0.00717 2.26230 D160 1.81252 0.00024 0.00000 -0.01947 -0.01940 1.79312 D161 -2.58768 -0.00010 0.00000 -0.04115 -0.04108 -2.62876 D162 -0.00514 0.00004 0.00000 0.00369 0.00369 -0.00144 D163 0.24342 -0.00029 0.00000 0.00106 0.00106 0.24447 D164 1.73111 0.00056 0.00000 0.01005 0.01021 1.74132 D165 -1.38479 -0.00068 0.00000 -0.00211 -0.00223 -1.38702 D166 0.77270 0.00064 0.00000 0.00160 0.00157 0.77427 D167 2.26039 0.00149 0.00000 0.01059 0.01072 2.27111 D168 -0.85551 0.00026 0.00000 -0.00157 -0.00172 -0.85723 D169 2.08308 -0.00004 0.00000 -0.02567 -0.02582 2.05725 D170 -2.71242 0.00081 0.00000 -0.01668 -0.01667 -2.72909 D171 0.45487 -0.00043 0.00000 -0.02884 -0.02911 0.42576 D172 -1.56076 -0.00008 0.00000 0.00408 0.00403 -1.55673 D173 -0.07307 0.00077 0.00000 0.01307 0.01318 -0.05989 D174 3.09422 -0.00047 0.00000 0.00091 0.00074 3.09496 D175 -0.25843 0.00028 0.00000 -0.00192 -0.00197 -0.26039 D176 -1.73372 -0.00059 0.00000 -0.01246 -0.01267 -1.74639 D177 1.38133 0.00068 0.00000 0.00128 0.00141 1.38274 D178 -0.78525 -0.00060 0.00000 0.00003 0.00005 -0.78520 D179 -2.26054 -0.00147 0.00000 -0.01051 -0.01066 -2.27120 D180 0.85451 -0.00020 0.00000 0.00323 0.00342 0.85793 D181 1.55710 0.00003 0.00000 -0.00874 -0.00873 1.54837 D182 0.08181 -0.00083 0.00000 -0.01928 -0.01944 0.06237 D183 -3.08633 0.00044 0.00000 -0.00554 -0.00536 -3.09168 D184 -2.10003 0.00007 0.00000 0.02961 0.02977 -2.07025 D185 2.70787 -0.00079 0.00000 0.01907 0.01906 2.72693 D186 -0.46027 0.00048 0.00000 0.03281 0.03315 -0.42712 D187 0.11711 -0.00082 0.00000 -0.00703 -0.00700 0.11012 D188 -1.06725 0.00110 0.00000 0.00723 0.00695 -1.06030 D189 1.05540 -0.00031 0.00000 0.01519 0.01536 1.07076 D190 -0.12896 0.00161 0.00000 0.02945 0.02930 -0.09965 D191 -2.06372 -0.00153 0.00000 0.00259 0.00300 -2.06072 D192 3.03510 0.00039 0.00000 0.01685 0.01694 3.05205 D193 -0.12559 0.00085 0.00000 0.00417 0.00415 -0.12144 D194 1.06744 -0.00110 0.00000 -0.01022 -0.00993 1.05751 D195 -1.06727 0.00036 0.00000 -0.01276 -0.01291 -1.08018 D196 0.12575 -0.00158 0.00000 -0.02715 -0.02698 0.09877 D197 2.05265 0.00154 0.00000 -0.00158 -0.00196 2.05069 D198 -3.03751 -0.00041 0.00000 -0.01597 -0.01603 -3.05354 Item Value Threshold Converged? Maximum Force 0.006726 0.000450 NO RMS Force 0.001448 0.000300 NO Maximum Displacement 0.049019 0.001800 NO RMS Displacement 0.009223 0.001200 NO Predicted change in Energy=-2.124930D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.948395 0.755343 1.418856 2 6 0 1.338556 1.360398 0.114888 3 6 0 1.364867 -1.346835 0.102446 4 6 0 0.963025 -0.762017 1.411510 5 1 0 1.701724 1.112167 2.176776 6 1 0 -0.047929 1.136632 1.766487 7 1 0 1.722226 -1.110772 2.167235 8 1 0 -0.025293 -1.169103 1.752456 9 6 0 2.294426 0.718174 -0.668571 10 1 0 2.894326 1.283305 -1.396811 11 6 0 2.307520 -0.680062 -0.674931 12 1 0 2.918002 -1.227383 -1.407880 13 1 0 1.228706 -2.435121 0.001666 14 1 0 1.181947 2.447262 0.024146 15 6 0 -0.341197 -0.702604 -1.137235 16 1 0 -0.030216 -1.343477 -1.965257 17 6 0 -0.347335 0.702937 -1.133033 18 1 0 -0.045468 1.351648 -1.958869 19 6 0 -1.439912 1.127769 -0.205910 20 6 0 -1.427980 -1.142588 -0.211706 21 8 0 -2.010993 -0.011509 0.388236 22 8 0 -1.894473 2.210728 0.121538 23 8 0 -1.871679 -2.230891 0.112974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489513 0.000000 3 C 2.515063 2.707390 0.000000 4 C 1.517448 2.515332 1.489006 0.000000 5 H 1.126618 2.108290 3.234658 2.154965 0.000000 6 H 1.122002 2.167992 3.306453 2.180115 1.797281 7 H 2.154360 3.235121 2.108740 1.126560 2.223054 8 H 2.182395 3.307580 2.164871 1.121933 2.892547 9 C 2.484055 1.392820 2.392239 2.879293 2.933006 10 H 3.463145 2.170621 3.391851 3.974913 3.771221 11 C 2.879506 2.392945 1.391940 2.483469 3.422179 12 H 3.975045 3.392651 2.169695 3.462290 4.450009 13 H 3.502294 3.798796 1.101391 2.203979 4.187852 14 H 2.205075 1.101832 3.799311 3.503167 2.585819 15 C 3.212827 2.940299 2.205107 2.863673 4.295298 16 H 4.100603 3.675796 2.494326 3.567517 5.117249 17 C 2.862481 2.198133 2.942721 3.215249 3.914197 18 H 3.571047 2.493205 3.676939 4.104156 4.495953 19 C 2.912486 2.806583 3.753070 3.458531 3.943007 20 C 3.450802 3.745040 2.817872 2.914887 4.536939 21 O 3.226177 3.629921 3.641593 3.233440 4.271509 22 O 3.447184 3.342990 4.824926 4.320478 4.285262 23 O 4.309958 4.816946 3.355129 3.446640 5.310793 6 7 8 9 10 6 H 0.000000 7 H 2.888749 0.000000 8 H 2.305889 1.797016 0.000000 9 C 3.404590 3.422608 3.847633 0.000000 10 H 4.322595 4.450600 4.945337 1.099812 0.000000 11 C 3.848251 2.933596 3.401968 1.398312 2.172617 12 H 4.945898 3.771594 4.319039 2.172697 2.510824 13 H 4.183516 2.585953 2.498115 3.395327 4.307751 14 H 2.503218 4.188596 4.185998 2.169610 2.511205 15 C 3.449695 3.917121 2.944101 3.030637 3.805236 16 H 4.480755 4.494741 3.721804 3.366861 3.971909 17 C 2.947024 4.297021 3.454604 2.682323 3.303751 18 H 3.731557 5.119862 4.486483 2.746136 2.993823 19 C 2.414134 4.543346 3.333461 3.785115 4.497561 20 C 3.318529 3.947680 2.413746 4.186582 5.096250 21 O 2.659215 4.279035 2.672850 4.492873 5.378205 22 O 2.696157 5.319562 4.192491 4.516510 5.108629 23 O 4.171377 4.288451 2.687832 5.163741 6.110960 11 12 13 14 15 11 C 0.000000 12 H 1.099755 0.000000 13 H 2.168376 2.509815 0.000000 14 H 3.396436 4.309013 4.882658 0.000000 15 C 2.688854 3.312252 2.600636 3.686520 0.000000 16 H 2.751376 3.002687 2.577859 4.449355 1.092268 17 C 3.028333 3.803169 3.690373 2.592380 1.405561 18 H 3.363466 3.967007 4.450488 2.576678 2.232149 19 C 4.187061 5.097340 4.456321 2.944169 2.329121 20 C 3.792423 4.508390 2.962119 4.444589 1.493749 21 O 4.497426 5.385106 4.064354 4.046355 2.364929 22 O 5.162148 6.108979 5.599332 3.087036 3.533366 23 O 4.526761 5.124555 3.109097 5.587275 2.498211 16 17 18 19 20 16 H 0.000000 17 C 2.231809 0.000000 18 H 2.695175 1.092683 0.000000 19 C 3.345086 1.494578 2.251102 0.000000 20 C 2.251454 2.328648 3.344418 2.270396 0.000000 21 O 3.352095 2.364836 3.351177 1.406093 1.406831 22 O 4.523554 2.498202 2.912890 1.219281 3.401969 23 O 2.915053 3.533200 4.523512 3.401280 1.219298 21 22 23 21 O 0.000000 22 O 2.241215 0.000000 23 O 2.240722 4.441686 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 -0.935913 -0.753215 1.431221 2 6 0 -1.350294 -1.355111 0.133277 3 6 0 -1.365357 1.352222 0.124219 4 6 0 -0.944244 0.764201 1.425769 5 1 0 -1.678015 -1.107741 2.201198 6 1 0 0.064441 -1.139099 1.761789 7 1 0 -1.689270 1.115274 2.194418 8 1 0 0.051329 1.166726 1.750645 9 6 0 -2.316356 -0.707961 -0.633448 10 1 0 -2.930688 -1.269717 -1.352206 11 6 0 -2.323640 0.690325 -0.638069 12 1 0 -2.943923 1.241060 -1.360149 13 1 0 -1.226290 2.440040 0.022368 14 1 0 -1.199818 -2.442519 0.038756 15 6 0 0.317082 0.702246 -1.144414 16 1 0 -0.004934 1.345381 -1.966443 17 6 0 0.317343 -0.703312 -1.141843 18 1 0 -0.000978 -1.349789 -1.963241 19 6 0 1.423404 -1.133815 -0.233514 20 6 0 1.420982 1.136578 -0.236643 21 8 0 2.009116 0.002360 0.352272 22 8 0 1.878770 -2.219057 0.085136 23 8 0 1.874626 2.222626 0.081783 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2162854 0.8872909 0.6808468 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 470.8734448508 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) = -0.490499693102E-01 A.U. after 15 cycles Convg = 0.2557D-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 0.000733579 0.002355988 0.000522860 2 6 0.005644350 0.001205469 0.001121047 3 6 0.005421359 -0.001321525 0.001310258 4 6 0.000775463 -0.002450642 0.000553832 5 1 -0.000056631 0.001380298 0.000853469 6 1 -0.000951658 0.000348144 -0.001185936 7 1 0.000028464 -0.001462470 0.000829428 8 1 -0.001082264 -0.000041082 -0.000933833 9 6 -0.005001089 0.004082242 -0.001888975 10 1 0.000411706 -0.000266128 0.000338218 11 6 -0.004600823 -0.003782911 -0.002279681 12 1 0.000438384 0.000295423 0.000251790 13 1 -0.001690248 -0.000054998 -0.001106221 14 1 -0.001531343 -0.000235923 -0.000973093 15 6 -0.004971775 0.003178524 0.000239578 16 1 0.002899786 -0.000415083 0.002235389 17 6 -0.005609413 -0.002940529 0.000044313 18 1 0.002953077 0.000247975 0.002350675 19 6 0.008468790 0.001786967 -0.002244635 20 6 0.008250551 -0.001726869 -0.001890430 21 8 -0.005388781 -0.000155411 -0.001536786 22 8 -0.002605702 0.001015035 0.001749237 23 8 -0.002535780 -0.001042495 0.001639497 ------------------------------------------------------------------- Cartesian Forces: Max 0.008468790 RMS 0.002677488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003502068 RMS 0.000574184 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.04630 0.00613 0.00918 0.01403 0.01720 Eigenvalues --- 0.01726 0.02133 0.02148 0.02501 0.02641 Eigenvalues --- 0.02884 0.02934 0.03030 0.03165 0.03275 Eigenvalues --- 0.03299 0.03402 0.03608 0.03670 0.03989 Eigenvalues --- 0.04024 0.04077 0.04543 0.04963 0.05235 Eigenvalues --- 0.05348 0.06007 0.06635 0.06865 0.07447 Eigenvalues --- 0.07468 0.07970 0.08101 0.08378 0.09293 Eigenvalues --- 0.09452 0.11161 0.12351 0.13139 0.13577 Eigenvalues --- 0.14664 0.15871 0.17350 0.20855 0.24811 Eigenvalues --- 0.25571 0.26864 0.28573 0.28774 0.29412 Eigenvalues --- 0.29858 0.30712 0.32026 0.33776 0.35437 Eigenvalues --- 0.35507 0.36461 0.36855 0.37273 0.38706 Eigenvalues --- 0.46372 0.90116 0.90963 Eigenvectors required to have negative eigenvalues: R7 R13 R32 R31 R8 1 0.35027 0.33853 0.23324 0.22705 0.20638 R14 R9 R15 R26 R29 1 0.19886 0.19170 0.18591 0.14658 0.14497 RFO step: Lambda0=1.128540421D-04 Lambda=-3.08273096D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.814 Iteration 1 RMS(Cart)= 0.01265480 RMS(Int)= 0.00024316 Iteration 2 RMS(Cart)= 0.00016062 RMS(Int)= 0.00016444 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81477 0.00049 0.00000 0.00005 -0.00010 2.81467 R2 2.86756 0.00350 0.00000 0.02252 0.02230 2.88987 R3 2.12900 0.00097 0.00000 0.00896 0.00896 2.13796 R4 2.12028 0.00074 0.00000 0.00988 0.00989 2.13016 R5 2.63205 -0.00112 0.00000 -0.00299 -0.00275 2.62930 R6 2.08216 -0.00022 0.00000 0.00146 0.00172 2.08388 R7 4.15387 0.00105 0.00000 -0.00065 -0.00073 4.15314 R8 4.71147 -0.00035 0.00000 -0.05201 -0.05205 4.65942 R9 5.30367 -0.00051 0.00000 -0.02402 -0.02394 5.27973 R10 2.81381 0.00054 0.00000 0.00164 0.00140 2.81521 R11 2.63038 -0.00075 0.00000 -0.00031 -0.00028 2.63011 R12 2.08133 -0.00003 0.00000 0.00177 0.00188 2.08320 R13 4.16705 0.00098 0.00000 -0.03475 -0.03475 4.13230 R14 4.71359 -0.00035 0.00000 -0.07667 -0.07664 4.63695 R15 5.32501 -0.00054 0.00000 -0.04454 -0.04450 5.28050 R16 2.12889 0.00103 0.00000 0.00901 0.00901 2.13790 R17 2.12015 0.00078 0.00000 0.00975 0.00970 2.12985 R18 4.56205 -0.00041 0.00000 -0.03251 -0.03239 4.52966 R19 5.02519 0.00092 0.00000 0.02896 0.02893 5.05412 R20 5.09500 0.00006 0.00000 -0.03088 -0.03090 5.06410 R21 4.56132 -0.00039 0.00000 -0.03799 -0.03788 4.52344 R22 5.05095 0.00089 0.00000 0.02259 0.02250 5.07345 R23 5.07927 0.00008 0.00000 -0.02683 -0.02686 5.05241 R24 2.07834 -0.00014 0.00000 -0.00024 -0.00024 2.07811 R25 2.64243 0.00324 0.00000 0.00666 0.00693 2.64936 R26 5.06886 -0.00052 0.00000 -0.07297 -0.07303 4.99583 R27 5.18945 -0.00156 0.00000 -0.13900 -0.13904 5.05041 R28 2.07824 -0.00007 0.00000 -0.00021 -0.00021 2.07802 R29 5.08120 -0.00050 0.00000 -0.08674 -0.08671 4.99449 R30 5.19935 -0.00150 0.00000 -0.14558 -0.14557 5.05377 R31 4.91449 0.00028 0.00000 -0.05430 -0.05433 4.86016 R32 4.89889 0.00024 0.00000 -0.02269 -0.02285 4.87604 R33 2.06409 0.00008 0.00000 -0.00084 -0.00082 2.06327 R34 2.65612 0.00065 0.00000 -0.00152 -0.00164 2.65449 R35 2.82278 -0.00224 0.00000 -0.02341 -0.02355 2.79923 R36 2.06487 -0.00009 0.00000 -0.00156 -0.00149 2.06339 R37 2.82434 -0.00243 0.00000 -0.02681 -0.02691 2.79743 R38 2.65713 0.00140 0.00000 0.00676 0.00694 2.66407 R39 2.30411 0.00204 0.00000 0.00293 0.00298 2.30709 R40 2.65853 0.00124 0.00000 0.00557 0.00575 2.66428 R41 2.30414 0.00199 0.00000 0.00294 0.00300 2.30714 A1 1.98168 -0.00005 0.00000 -0.00001 -0.00009 1.98159 A2 1.85994 0.00010 0.00000 0.00708 0.00699 1.86693 A3 1.94528 -0.00024 0.00000 -0.00555 -0.00558 1.93970 A4 1.88969 0.00037 0.00000 0.01809 0.01802 1.90771 A5 1.92823 -0.00011 0.00000 -0.00524 -0.00527 1.92296 A6 1.85219 -0.00005 0.00000 -0.01400 -0.01391 1.83829 A7 2.07704 0.00020 0.00000 0.01440 0.01421 2.09125 A8 2.02145 -0.00025 0.00000 0.00012 -0.00016 2.02130 A9 1.74630 -0.00040 0.00000 -0.00455 -0.00444 1.74186 A10 2.19115 -0.00037 0.00000 0.00198 0.00196 2.19310 A11 1.37666 0.00009 0.00000 0.00103 0.00108 1.37774 A12 2.10140 0.00052 0.00000 0.00753 0.00653 2.10793 A13 2.18572 -0.00077 0.00000 -0.03372 -0.03370 2.15202 A14 1.42635 -0.00020 0.00000 -0.01017 -0.01000 1.41635 A15 1.50238 -0.00051 0.00000 -0.01665 -0.01666 1.48571 A16 0.86988 -0.00050 0.00000 0.00282 0.00274 0.87262 A17 2.07787 0.00014 0.00000 0.01139 0.01139 2.08925 A18 2.02102 -0.00021 0.00000 -0.00148 -0.00163 2.01939 A19 1.74234 -0.00037 0.00000 0.00216 0.00223 1.74457 A20 2.18623 -0.00031 0.00000 0.01107 0.01113 2.19737 A21 1.37155 0.00009 0.00000 0.00507 0.00511 1.37666 A22 2.10127 0.00056 0.00000 0.00666 0.00597 2.10725 A23 2.18245 -0.00079 0.00000 -0.02447 -0.02450 2.15796 A24 1.42663 -0.00025 0.00000 -0.01273 -0.01256 1.41407 A25 1.50965 -0.00053 0.00000 -0.01798 -0.01799 1.49166 A26 0.86735 -0.00044 0.00000 0.00720 0.00722 0.87456 A27 1.98187 -0.00014 0.00000 -0.00028 -0.00038 1.98149 A28 1.88894 0.00040 0.00000 0.01891 0.01887 1.90781 A29 1.93142 -0.00009 0.00000 -0.00555 -0.00554 1.92589 A30 1.86116 0.00013 0.00000 0.00676 0.00664 1.86780 A31 1.94163 -0.00020 0.00000 -0.00633 -0.00639 1.93524 A32 1.85195 -0.00007 0.00000 -0.01303 -0.01294 1.83901 A33 1.83136 -0.00006 0.00000 0.00367 0.00368 1.83504 A34 1.92646 0.00007 0.00000 0.00622 0.00621 1.93268 A35 2.15858 0.00055 0.00000 0.01130 0.01132 2.16990 A36 0.86348 0.00023 0.00000 -0.00356 -0.00367 0.85981 A37 1.83448 -0.00009 0.00000 0.00290 0.00287 1.83735 A38 1.92004 0.00006 0.00000 0.00628 0.00627 1.92631 A39 2.16893 0.00048 0.00000 0.00962 0.00960 2.17853 A40 0.86245 0.00021 0.00000 -0.00333 -0.00343 0.85902 A41 2.10582 0.00007 0.00000 0.00224 0.00204 2.10787 A42 2.06015 0.00025 0.00000 0.00409 0.00383 2.06398 A43 2.10098 -0.00027 0.00000 -0.00067 -0.00072 2.10026 A44 2.01028 0.00014 0.00000 0.01074 0.01074 2.02102 A45 1.60592 0.00007 0.00000 0.00187 0.00186 1.60778 A46 1.57355 -0.00024 0.00000 -0.00453 -0.00460 1.56895 A47 1.80957 -0.00017 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0.00000 0.00920 0.00920 0.46508 D140 -0.01330 -0.00011 0.00000 -0.00437 -0.00444 -0.01775 D141 1.84801 -0.00065 0.00000 -0.03614 -0.03608 1.81192 D142 -1.80786 -0.00029 0.00000 -0.00073 -0.00075 -1.80861 D143 -0.46287 0.00016 0.00000 -0.01177 -0.01182 -0.47470 D144 -0.00125 -0.00003 0.00000 -0.00183 -0.00189 -0.00313 D145 -0.47043 0.00002 0.00000 -0.01540 -0.01552 -0.48596 D146 1.39087 -0.00051 0.00000 -0.04716 -0.04717 1.34371 D147 -2.26499 -0.00016 0.00000 -0.01176 -0.01183 -2.27682 D148 -0.00357 0.00017 0.00000 0.00208 0.00217 -0.00140 D149 0.45805 -0.00002 0.00000 0.01202 0.01211 0.47016 D150 -0.01114 0.00003 0.00000 -0.00154 -0.00153 -0.01266 D151 1.85017 -0.00050 0.00000 -0.03331 -0.03317 1.81701 D152 -1.80570 -0.00015 0.00000 0.00209 0.00217 -1.80353 D153 -1.84939 0.00065 0.00000 0.02732 0.02729 -1.82209 D154 -1.38776 0.00046 0.00000 0.03727 0.03723 -1.35053 D155 -1.85695 0.00050 0.00000 0.02370 0.02359 -1.83336 D156 0.00436 -0.00003 0.00000 -0.00807 -0.00805 -0.00369 D157 2.63168 0.00032 0.00000 0.02734 0.02729 2.65896 D158 1.80068 0.00034 0.00000 0.00400 0.00407 1.80475 D159 2.26230 0.00015 0.00000 0.01394 0.01401 2.27632 D160 1.79312 0.00019 0.00000 0.00037 0.00037 1.79349 D161 -2.62876 -0.00034 0.00000 -0.03140 -0.03127 -2.66003 D162 -0.00144 0.00001 0.00000 0.00401 0.00407 0.00263 D163 0.24447 0.00065 0.00000 0.01476 0.01489 0.25936 D164 1.74132 0.00112 0.00000 0.03927 0.03927 1.78059 D165 -1.38702 0.00026 0.00000 0.00276 0.00265 -1.38437 D166 0.77427 0.00027 0.00000 0.01354 0.01348 0.78775 D167 2.27111 0.00073 0.00000 0.03805 0.03786 2.30897 D168 -0.85723 -0.00012 0.00000 0.00154 0.00125 -0.85598 D169 2.05725 -0.00048 0.00000 -0.01824 -0.01828 2.03897 D170 -2.72909 -0.00002 0.00000 0.00627 0.00610 -2.72299 D171 0.42576 -0.00087 0.00000 -0.03025 -0.03051 0.39524 D172 -1.55673 -0.00005 0.00000 0.00068 0.00063 -1.55610 D173 -0.05989 0.00041 0.00000 0.02519 0.02501 -0.03488 D174 3.09496 -0.00044 0.00000 -0.01132 -0.01160 3.08335 D175 -0.26039 -0.00066 0.00000 -0.01514 -0.01530 -0.27569 D176 -1.74639 -0.00112 0.00000 -0.04104 -0.04107 -1.78747 D177 1.38274 -0.00028 0.00000 -0.00610 -0.00602 1.37672 D178 -0.78520 -0.00018 0.00000 -0.00964 -0.00954 -0.79474 D179 -2.27120 -0.00064 0.00000 -0.03555 -0.03531 -2.30651 D180 0.85793 0.00020 0.00000 -0.00061 -0.00026 0.85767 D181 1.54837 0.00002 0.00000 -0.00616 -0.00613 1.54224 D182 0.06237 -0.00044 0.00000 -0.03207 -0.03191 0.03046 D183 -3.09168 0.00040 0.00000 0.00287 0.00315 -3.08854 D184 -2.07025 0.00047 0.00000 0.02435 0.02442 -2.04583 D185 2.72693 0.00001 0.00000 -0.00156 -0.00136 2.72558 D186 -0.42712 0.00085 0.00000 0.03338 0.03370 -0.39343 D187 0.11012 -0.00030 0.00000 0.01336 0.01347 0.12358 D188 -1.06030 0.00028 0.00000 0.04072 0.04095 -1.01935 D189 1.07076 0.00015 0.00000 0.02029 0.01995 1.09071 D190 -0.09965 0.00073 0.00000 0.04765 0.04743 -0.05222 D191 -2.06072 -0.00055 0.00000 -0.00841 -0.00783 -2.06856 D192 3.05205 0.00003 0.00000 0.01895 0.01966 3.07170 D193 -0.12144 0.00032 0.00000 -0.01749 -0.01761 -0.13905 D194 1.05751 -0.00030 0.00000 -0.04489 -0.04515 1.01237 D195 -1.08018 -0.00011 0.00000 -0.01777 -0.01739 -1.09757 D196 0.09877 -0.00072 0.00000 -0.04518 -0.04493 0.05385 D197 2.05069 0.00060 0.00000 0.01214 0.01159 2.06228 D198 -3.05354 -0.00001 0.00000 -0.01527 -0.01595 -3.06949 Item Value Threshold Converged? Maximum Force 0.003502 0.000450 NO RMS Force 0.000574 0.000300 NO Maximum Displacement 0.073473 0.001800 NO RMS Displacement 0.012643 0.001200 NO Predicted change in Energy=-1.698357D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.954051 0.762428 1.424842 2 6 0 1.346570 1.368404 0.122069 3 6 0 1.363789 -1.350310 0.103666 4 6 0 0.967191 -0.766740 1.415723 5 1 0 1.689044 1.138152 2.198528 6 1 0 -0.052880 1.140604 1.762081 7 1 0 1.711389 -1.139034 2.182188 8 1 0 -0.031435 -1.169181 1.748990 9 6 0 2.271702 0.721379 -0.691191 10 1 0 2.872835 1.285670 -1.418878 11 6 0 2.281897 -0.680537 -0.699807 12 1 0 2.892068 -1.227134 -1.433383 13 1 0 1.208855 -2.436539 -0.002889 14 1 0 1.170233 2.452551 0.024267 15 6 0 -0.326725 -0.704483 -1.123854 16 1 0 0.008665 -1.345047 -1.941961 17 6 0 -0.336299 0.700179 -1.123528 18 1 0 -0.007327 1.348098 -1.938523 19 6 0 -1.417498 1.130501 -0.208527 20 6 0 -1.405428 -1.148658 -0.210990 21 8 0 -2.016010 -0.012828 0.358947 22 8 0 -1.892447 2.203423 0.128748 23 8 0 -1.870994 -2.226897 0.122491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489462 0.000000 3 C 2.525283 2.718830 0.000000 4 C 1.529252 2.525135 1.489745 0.000000 5 H 1.131359 2.117071 3.269049 2.182308 0.000000 6 H 1.127234 2.167947 3.310883 2.190541 1.795770 7 H 2.182359 3.265644 2.117952 1.131328 2.277354 8 H 2.192571 3.314379 2.164844 1.127067 2.913060 9 C 2.493087 1.391366 2.397499 2.890560 2.977191 10 H 3.470196 2.170448 3.397610 3.984825 3.809035 11 C 2.891273 2.397598 1.391793 2.492258 3.472672 12 H 3.985439 3.397766 2.171020 3.469081 4.498069 13 H 3.512368 3.809484 1.102384 2.204334 4.225545 14 H 2.205642 1.102740 3.808611 3.513006 2.593110 15 C 3.207501 2.940935 2.186717 2.850885 4.300796 16 H 4.082960 3.662379 2.453768 3.539386 5.112103 17 C 2.857108 2.197745 2.932713 3.209164 3.915340 18 H 3.546756 2.465661 3.651287 4.083282 4.476264 19 C 2.903035 2.793915 3.739979 3.453180 3.929958 20 C 3.448962 3.744332 2.794322 2.901961 4.539938 21 O 3.249372 3.642919 3.643771 3.253406 4.293744 22 O 3.443671 3.344926 4.820033 4.319224 4.271518 23 O 4.314286 4.824822 3.351504 3.443807 5.320466 6 7 8 9 10 6 H 0.000000 7 H 2.913054 0.000000 8 H 2.309922 1.796109 0.000000 9 C 3.405580 3.468630 3.851382 0.000000 10 H 4.324275 4.493976 4.949390 1.099688 0.000000 11 C 3.850797 2.973482 3.403951 1.401980 2.175372 12 H 4.948727 3.804487 4.321774 2.175410 2.512920 13 H 4.183664 2.590487 2.492708 3.402330 4.316097 14 H 2.497440 4.224802 4.187555 2.173032 2.518557 15 C 3.436271 3.908025 2.925127 2.995347 3.779542 16 H 4.461185 4.466578 3.695355 3.309966 3.923998 17 C 2.932753 4.301568 3.440757 2.643678 3.275450 18 H 3.706696 5.110779 4.464865 2.672561 2.927330 19 C 2.396994 4.544913 3.322887 3.743065 4.460491 20 C 3.311060 3.929624 2.393700 4.153182 5.068381 21 O 2.674523 4.299541 2.684755 4.475078 5.361676 22 O 2.679807 5.326938 4.178876 4.495429 5.093656 23 O 4.163395 4.273087 2.673619 5.149402 6.100645 11 12 13 14 15 11 C 0.000000 12 H 1.099641 0.000000 13 H 2.172707 2.518368 0.000000 14 H 3.402399 4.316195 4.889317 0.000000 15 C 2.642972 3.275607 2.571884 3.677762 0.000000 16 H 2.674342 2.930285 2.528203 4.431370 1.091836 17 C 2.990129 3.772651 3.671830 2.580287 1.404695 18 H 3.300049 3.910687 4.421454 2.541457 2.231321 19 C 4.148101 5.062714 4.434387 2.915195 2.322665 20 C 3.748927 4.468655 2.921716 4.433744 1.481288 21 O 4.476472 5.364347 4.050315 4.042555 2.351759 22 O 5.140903 6.091023 5.582530 3.074572 3.532197 23 O 4.507096 5.109504 3.089522 5.581751 2.501177 16 17 18 19 20 16 H 0.000000 17 C 2.229749 0.000000 18 H 2.693195 1.091897 0.000000 19 C 3.341716 1.480336 2.242502 0.000000 20 C 2.243766 2.322491 3.342581 2.279192 0.000000 21 O 3.341899 2.351072 3.341451 1.409768 1.409875 22 O 4.526996 2.499907 2.925554 1.220857 3.404270 23 O 2.927924 3.532086 4.527872 3.404020 1.220885 21 22 23 21 O 0.000000 22 O 2.231598 0.000000 23 O 2.231377 4.430376 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 -0.937761 -0.757480 1.441420 2 6 0 -1.361684 -1.357573 0.145784 3 6 0 -1.355985 1.361219 0.132505 4 6 0 -0.937985 0.771759 1.435253 5 1 0 -1.660171 -1.128413 2.229142 6 1 0 0.072499 -1.144878 1.757577 7 1 0 -1.663338 1.148907 2.217254 8 1 0 0.070577 1.165027 1.748976 9 6 0 -2.297475 -0.701117 -0.647476 10 1 0 -2.917992 -1.258857 -1.363854 11 6 0 -2.295835 0.700850 -0.653423 12 1 0 -2.915991 1.254043 -1.373558 13 1 0 -1.193938 2.446290 0.024748 14 1 0 -1.196651 -2.442994 0.042536 15 6 0 0.303802 0.703367 -1.130060 16 1 0 -0.042542 1.348343 -1.940096 17 6 0 0.301349 -0.701324 -1.132394 18 1 0 -0.049551 -1.344842 -1.941709 19 6 0 1.397080 -1.142613 -0.240187 20 6 0 1.404484 1.136566 -0.238405 21 8 0 2.016700 -0.005526 0.317081 22 8 0 1.869536 -2.220194 0.085537 23 8 0 1.885907 2.210151 0.087491 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2146556 0.8932718 0.6844400 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 471.3191435769 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) = -0.500231183755E-01 A.U. after 15 cycles Convg = 0.2756D-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 0.000621232 -0.003381977 0.002933160 2 6 0.004089183 -0.000559302 0.000953698 3 6 0.005098710 0.000531109 0.001613106 4 6 0.000545089 0.003124675 0.002689215 5 1 -0.001279398 -0.001910665 -0.002154445 6 1 0.001632714 -0.001248476 -0.001996511 7 1 -0.001346111 0.001926913 -0.002165338 8 1 0.001489103 0.001614051 -0.001594477 9 6 -0.001711968 0.000986216 0.001838661 10 1 -0.000534258 -0.000399224 -0.000408209 11 6 -0.001727804 -0.000954525 0.001699618 12 1 -0.000564215 0.000387225 -0.000424971 13 1 -0.000026915 0.000255330 -0.000387333 14 1 0.000123927 -0.000545365 -0.000211224 15 6 0.000489345 0.001911227 -0.005469942 16 1 0.001643399 -0.000508375 0.000467089 17 6 0.000854619 -0.001568645 -0.005163189 18 1 0.001859056 0.000298126 0.000680518 19 6 -0.005099853 0.002103654 0.002828309 20 6 -0.005031006 -0.002069311 0.002911521 21 8 -0.002904733 -0.000173736 0.000850258 22 8 0.000782098 0.000480136 0.000329494 23 8 0.000997786 -0.000299061 0.000180990 ------------------------------------------------------------------- Cartesian Forces: Max 0.005469942 RMS 0.002066908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004959516 RMS 0.000634736 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 --- -0.04555 0.00700 0.00937 0.01397 0.01701 Eigenvalues --- 0.01719 0.02107 0.02137 0.02487 0.02600 Eigenvalues --- 0.02925 0.02940 0.03042 0.03144 0.03273 Eigenvalues --- 0.03287 0.03371 0.03600 0.03691 0.04004 Eigenvalues --- 0.04028 0.04078 0.04563 0.04979 0.05196 Eigenvalues --- 0.05399 0.05928 0.06631 0.06916 0.07417 Eigenvalues --- 0.07475 0.08031 0.08085 0.08416 0.09332 Eigenvalues --- 0.09431 0.11216 0.12377 0.13086 0.13538 Eigenvalues --- 0.14670 0.15831 0.17259 0.21121 0.24716 Eigenvalues --- 0.25542 0.27011 0.28619 0.28800 0.29444 Eigenvalues --- 0.29919 0.30819 0.32138 0.33686 0.35438 Eigenvalues --- 0.35543 0.36465 0.36855 0.37262 0.38668 Eigenvalues --- 0.46383 0.89930 0.90787 Eigenvectors required to have negative eigenvalues: R7 R13 R32 R31 R8 1 0.35071 0.32565 0.22496 0.20620 0.18848 R9 R15 R14 D161 D157 1 0.18681 0.17265 0.17110 -0.14841 0.14570 RFO step: Lambda0=2.977318524D-04 Lambda=-5.96022692D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00475429 RMS(Int)= 0.00002273 Iteration 2 RMS(Cart)= 0.00001621 RMS(Int)= 0.00001299 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81467 -0.00043 0.00000 -0.00269 -0.00269 2.81199 R2 2.88987 -0.00496 0.00000 -0.02529 -0.02530 2.86457 R3 2.13796 -0.00294 0.00000 -0.00844 -0.00844 2.12952 R4 2.13016 -0.00079 0.00000 -0.00311 -0.00312 2.12705 R5 2.62930 -0.00194 0.00000 -0.00006 -0.00006 2.62924 R6 2.08388 -0.00029 0.00000 -0.00159 -0.00161 2.08226 R7 4.15314 0.00052 0.00000 -0.04557 -0.04557 4.10757 R8 4.65942 0.00024 0.00000 -0.04440 -0.04439 4.61504 R9 5.27973 0.00215 0.00000 -0.01270 -0.01268 5.26705 R10 2.81521 -0.00038 0.00000 -0.00219 -0.00221 2.81300 R11 2.63011 -0.00198 0.00000 -0.00005 -0.00007 2.63004 R12 2.08320 -0.00010 0.00000 -0.00022 -0.00022 2.08299 R13 4.13230 0.00070 0.00000 -0.02245 -0.02246 4.10984 R14 4.63695 0.00043 0.00000 -0.02563 -0.02563 4.61132 R15 5.28050 0.00224 0.00000 0.00018 0.00017 5.28067 R16 2.13790 -0.00299 0.00000 -0.00845 -0.00845 2.12945 R17 2.12985 -0.00078 0.00000 -0.00288 -0.00289 2.12696 R18 4.52966 -0.00014 0.00000 -0.00346 -0.00344 4.52622 R19 5.05412 0.00022 0.00000 0.01277 0.01276 5.06688 R20 5.06410 0.00060 0.00000 -0.00019 -0.00019 5.06392 R21 4.52344 -0.00007 0.00000 0.00077 0.00077 4.52421 R22 5.07345 0.00024 0.00000 0.01432 0.01430 5.08775 R23 5.05241 0.00053 0.00000 0.00139 0.00139 5.05380 R24 2.07811 -0.00023 0.00000 -0.00186 -0.00186 2.07624 R25 2.64936 -0.00083 0.00000 -0.01224 -0.01222 2.63714 R26 4.99583 -0.00045 0.00000 -0.02614 -0.02612 4.96971 R27 5.05041 -0.00040 0.00000 -0.03527 -0.03529 5.01512 R28 2.07802 -0.00022 0.00000 -0.00162 -0.00162 2.07640 R29 4.99449 -0.00042 0.00000 -0.01862 -0.01862 4.97587 R30 5.05377 -0.00032 0.00000 -0.02893 -0.02892 5.02485 R31 4.86016 0.00016 0.00000 -0.01960 -0.01960 4.84055 R32 4.87604 -0.00001 0.00000 -0.03778 -0.03777 4.83827 R33 2.06327 0.00009 0.00000 -0.00010 -0.00010 2.06317 R34 2.65449 -0.00050 0.00000 0.00506 0.00504 2.65952 R35 2.79923 0.00370 0.00000 0.00752 0.00751 2.80674 R36 2.06339 -0.00002 0.00000 -0.00053 -0.00055 2.06284 R37 2.79743 0.00377 0.00000 0.00905 0.00906 2.80649 R38 2.66407 0.00098 0.00000 0.00087 0.00090 2.66497 R39 2.30709 -0.00027 0.00000 -0.00090 -0.00091 2.30618 R40 2.66428 0.00095 0.00000 0.00092 0.00093 2.66521 R41 2.30714 -0.00048 0.00000 -0.00119 -0.00119 2.30595 A1 1.98159 0.00034 0.00000 0.00034 0.00036 1.98195 A2 1.86693 -0.00009 0.00000 0.00164 0.00164 1.86857 A3 1.93970 -0.00012 0.00000 -0.00261 -0.00262 1.93708 A4 1.90771 -0.00057 0.00000 -0.00595 -0.00595 1.90176 A5 1.92296 0.00015 0.00000 0.00161 0.00160 1.92456 A6 1.83829 0.00026 0.00000 0.00520 0.00521 1.84350 A7 2.09125 -0.00008 0.00000 -0.00046 -0.00052 2.09073 A8 2.02130 0.00021 0.00000 -0.00088 -0.00091 2.02038 A9 1.74186 0.00018 0.00000 0.00511 0.00511 1.74697 A10 2.19310 0.00016 0.00000 0.00999 0.01003 2.20313 A11 1.37774 -0.00023 0.00000 0.00367 0.00368 1.38141 A12 2.10793 -0.00017 0.00000 -0.00372 -0.00374 2.10419 A13 2.15202 0.00067 0.00000 0.00887 0.00885 2.16087 A14 1.41635 -0.00021 0.00000 0.00081 0.00080 1.41715 A15 1.48571 -0.00029 0.00000 0.00057 0.00058 1.48629 A16 0.87262 0.00052 0.00000 0.00679 0.00682 0.87943 A17 2.08925 -0.00006 0.00000 0.00104 0.00103 2.09029 A18 2.01939 0.00025 0.00000 0.00161 0.00161 2.02100 A19 1.74457 0.00013 0.00000 0.00032 0.00031 1.74488 A20 2.19737 0.00011 0.00000 0.00338 0.00338 2.20075 A21 1.37666 -0.00027 0.00000 0.00056 0.00057 1.37722 A22 2.10725 -0.00017 0.00000 -0.00311 -0.00310 2.10415 A23 2.15796 0.00061 0.00000 0.00172 0.00170 2.15966 A24 1.41407 -0.00028 0.00000 -0.00046 -0.00046 1.41361 A25 1.49166 -0.00030 0.00000 -0.00029 -0.00028 1.49137 A26 0.87456 0.00050 0.00000 0.00358 0.00358 0.87815 A27 1.98149 0.00034 0.00000 0.00010 0.00010 1.98159 A28 1.90781 -0.00055 0.00000 -0.00553 -0.00553 1.90228 A29 1.92589 0.00006 0.00000 -0.00187 -0.00187 1.92401 A30 1.86780 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0.00032 0.00000 -0.00423 -0.00423 -1.79170 D177 1.37672 -0.00030 0.00000 -0.01100 -0.01100 1.36572 D178 -0.79474 0.00013 0.00000 -0.00319 -0.00323 -0.79797 D179 -2.30651 0.00044 0.00000 -0.00612 -0.00614 -2.31266 D180 0.85767 -0.00018 0.00000 -0.01289 -0.01291 0.84476 D181 1.54224 -0.00047 0.00000 0.00236 0.00235 1.54459 D182 0.03046 -0.00016 0.00000 -0.00056 -0.00057 0.02990 D183 -3.08854 -0.00078 0.00000 -0.00733 -0.00733 -3.09587 D184 -2.04583 0.00042 0.00000 -0.00452 -0.00455 -2.05038 D185 2.72558 0.00073 0.00000 -0.00745 -0.00746 2.71812 D186 -0.39343 0.00011 0.00000 -0.01421 -0.01422 -0.40765 D187 0.12358 0.00019 0.00000 0.01005 0.01003 0.13362 D188 -1.01935 0.00060 0.00000 0.01706 0.01706 -1.00229 D189 1.09071 -0.00011 0.00000 -0.00288 -0.00289 1.08782 D190 -0.05222 0.00030 0.00000 0.00413 0.00413 -0.04809 D191 -2.06856 0.00036 0.00000 0.00243 0.00240 -2.06615 D192 3.07170 0.00077 0.00000 0.00943 0.00943 3.08113 D193 -0.13905 -0.00010 0.00000 -0.00555 -0.00554 -0.14459 D194 1.01237 -0.00055 0.00000 -0.01386 -0.01387 0.99850 D195 -1.09757 0.00013 0.00000 0.00228 0.00229 -1.09529 D196 0.05385 -0.00032 0.00000 -0.00603 -0.00604 0.04781 D197 2.06228 -0.00032 0.00000 -0.00186 -0.00185 2.06043 D198 -3.06949 -0.00076 0.00000 -0.01016 -0.01017 -3.07966 Item Value Threshold Converged? Maximum Force 0.004960 0.000450 NO RMS Force 0.000635 0.000300 NO Maximum Displacement 0.027687 0.001800 NO RMS Displacement 0.004755 0.001200 NO Predicted change in Energy=-1.515523D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.952050 0.754849 1.421324 2 6 0 1.338384 1.359463 0.117695 3 6 0 1.361987 -1.345426 0.103496 4 6 0 0.966213 -0.760932 1.414061 5 1 0 1.689952 1.124272 2.188730 6 1 0 -0.052403 1.133807 1.759564 7 1 0 1.711410 -1.124383 2.177206 8 1 0 -0.031179 -1.161217 1.748455 9 6 0 2.268651 0.717283 -0.693487 10 1 0 2.869061 1.282217 -1.419780 11 6 0 2.280562 -0.678158 -0.701461 12 1 0 2.890653 -1.224007 -1.434373 13 1 0 1.208522 -2.431734 -0.003173 14 1 0 1.166271 2.443690 0.022933 15 6 0 -0.319264 -0.704228 -1.118042 16 1 0 0.020942 -1.343394 -1.935179 17 6 0 -0.327143 0.703106 -1.115144 18 1 0 0.006666 1.348978 -1.929407 19 6 0 -1.420577 1.132260 -0.206383 20 6 0 -1.407746 -1.148293 -0.210284 21 8 0 -2.026020 -0.012340 0.352285 22 8 0 -1.894498 2.204070 0.134122 23 8 0 -1.871247 -2.225882 0.125857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488039 0.000000 3 C 2.513140 2.705029 0.000000 4 C 1.515864 2.512996 1.488573 0.000000 5 H 1.126892 2.113788 3.248872 2.162846 0.000000 6 H 1.125584 2.163548 3.299947 2.178757 1.794456 7 H 2.163214 3.248110 2.114528 1.126856 2.248786 8 H 2.178317 3.299835 2.163500 1.125539 2.894753 9 C 2.491441 1.391333 2.389977 2.885000 2.967778 10 H 3.467697 2.170891 3.390598 3.978184 3.799551 11 C 2.885251 2.389690 1.391755 2.491947 3.456990 12 H 3.978575 3.390099 2.171775 3.468643 4.481403 13 H 3.499897 3.795345 1.102268 2.204279 4.204925 14 H 2.203082 1.101885 3.795022 3.499266 2.589552 15 C 3.192730 2.921244 2.174831 2.840283 4.279614 16 H 4.066411 3.640794 2.440205 3.528485 5.087396 17 C 2.841247 2.173633 2.921425 3.195787 3.893795 18 H 3.531875 2.442173 3.637224 4.068320 4.454548 19 C 2.901935 2.787205 3.738664 3.450619 3.925814 20 C 3.442779 3.733314 2.794411 2.902451 4.529409 21 O 3.255814 3.640892 3.649329 3.262088 4.298007 22 O 3.443830 3.341430 4.817110 4.314295 4.270323 23 O 4.305113 4.812120 3.351045 3.443359 5.306704 6 7 8 9 10 6 H 0.000000 7 H 2.895665 0.000000 8 H 2.295149 1.794937 0.000000 9 C 3.402681 3.455883 3.844615 0.000000 10 H 4.320324 4.479976 4.941607 1.098701 0.000000 11 C 3.844813 2.968126 3.402878 1.395515 2.169190 12 H 4.941871 3.800532 4.321046 2.168964 2.506360 13 H 4.172559 2.591547 2.493847 3.393628 4.307853 14 H 2.493360 4.203476 4.172130 2.170019 2.515936 15 C 3.424938 3.893433 2.916956 2.982992 3.768611 16 H 4.448935 4.451669 3.688504 3.292474 3.907845 17 C 2.919748 4.281937 3.429795 2.629856 3.262498 18 H 3.695713 5.088018 4.452997 2.653886 2.908175 19 C 2.395172 4.536878 3.318411 3.744313 4.460472 20 C 3.305334 3.928080 2.394110 4.150873 5.065702 21 O 2.681278 4.305271 2.692323 4.479977 5.364505 22 O 2.679709 5.315577 4.171713 4.497475 5.094695 23 O 4.155081 4.272793 2.674357 5.145124 6.096415 11 12 13 14 15 11 C 0.000000 12 H 1.098782 0.000000 13 H 2.170692 2.517240 0.000000 14 H 3.392982 4.306883 4.875677 0.000000 15 C 2.633119 3.267078 2.561511 3.663062 0.000000 16 H 2.659038 2.915527 2.515448 4.414520 1.091781 17 C 2.979791 3.764290 3.663601 2.560300 1.407360 18 H 3.284469 3.896497 4.410059 2.520855 2.231636 19 C 4.149837 5.064252 4.433453 2.909332 2.327381 20 C 3.750453 4.469939 2.921468 4.425188 1.485264 21 O 4.483341 5.369726 4.054884 4.041198 2.356606 22 O 5.141650 6.091761 5.580167 3.072147 3.536591 23 O 4.507485 5.110162 3.089337 5.571535 2.504270 16 17 18 19 20 16 H 0.000000 17 C 2.231991 0.000000 18 H 2.692416 1.091606 0.000000 19 C 3.345979 1.485132 2.247844 0.000000 20 C 2.248216 2.326833 3.345490 2.280592 0.000000 21 O 3.345781 2.356140 3.345313 1.410241 1.410367 22 O 4.531602 2.504029 2.933217 1.220378 3.404978 23 O 2.933775 3.536002 4.531036 3.404497 1.220255 21 22 23 21 O 0.000000 22 O 2.231001 0.000000 23 O 2.230469 4.430021 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 -0.931082 -0.752142 1.440227 2 6 0 -1.350287 -1.352704 0.144908 3 6 0 -1.359263 1.352291 0.134896 4 6 0 -0.937032 0.763702 1.435332 5 1 0 -1.653377 -1.118638 2.223717 6 1 0 0.078691 -1.137109 1.755026 7 1 0 -1.662668 1.130115 2.215715 8 1 0 0.069899 1.158011 1.747496 9 6 0 -2.295193 -0.704230 -0.644043 10 1 0 -2.915071 -1.264787 -1.357255 11 6 0 -2.299573 0.691266 -0.649863 12 1 0 -2.923143 1.241537 -1.367974 13 1 0 -1.202264 2.437896 0.026229 14 1 0 -1.186365 -2.437719 0.044794 15 6 0 0.290215 0.703670 -1.125424 16 1 0 -0.064943 1.345898 -1.933751 17 6 0 0.290383 -0.703689 -1.124604 18 1 0 -0.065414 -1.346517 -1.931934 19 6 0 1.401806 -1.140180 -0.241523 20 6 0 1.401489 1.140411 -0.242057 21 8 0 2.026108 0.000253 0.304775 22 8 0 1.877418 -2.215078 0.086671 23 8 0 1.878458 2.214942 0.084910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2194840 0.8941593 0.6851547 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 471.6940369300 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) = -0.500783620398E-01 A.U. after 14 cycles Convg = 0.3330D-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 -0.000143338 0.003677505 0.002630918 2 6 -0.000096028 0.002995906 0.000469126 3 6 0.000101259 -0.002788855 0.000414281 4 6 -0.000115227 -0.003883957 0.002102572 5 1 0.000386923 0.000336570 0.000083490 6 1 0.000483148 -0.000247503 -0.001267926 7 1 0.000360181 -0.000313820 0.000040269 8 1 0.000509219 0.000206096 -0.001190072 9 6 0.001604419 0.002211729 -0.000518902 10 1 0.000019537 0.000399758 -0.000670244 11 6 0.001381812 -0.002497663 -0.000216013 12 1 -0.000063112 -0.000418476 -0.000596137 13 1 0.000042528 -0.000124858 -0.000073462 14 1 -0.000008823 0.000463558 -0.000134314 15 6 0.000151336 -0.000503360 -0.000999215 16 1 0.000543655 -0.000360146 -0.000038829 17 6 0.000028693 0.000512422 -0.001074010 18 1 0.000617871 0.000456381 -0.000132728 19 6 -0.002968195 -0.000471975 0.000640070 20 6 -0.002933942 0.000572520 0.000454488 21 8 -0.001196334 0.000043930 -0.000410821 22 8 0.000639558 0.001114546 0.000206790 23 8 0.000654860 -0.001380308 0.000280671 ------------------------------------------------------------------- Cartesian Forces: Max 0.003883957 RMS 0.001243063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004150164 RMS 0.000449853 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03915 -0.00468 0.00701 0.01393 0.01687 Eigenvalues --- 0.01729 0.02076 0.02134 0.02490 0.02582 Eigenvalues --- 0.02852 0.02927 0.03038 0.03148 0.03268 Eigenvalues --- 0.03319 0.03375 0.03598 0.03662 0.04019 Eigenvalues --- 0.04024 0.04070 0.04565 0.04966 0.05171 Eigenvalues --- 0.05368 0.05900 0.06604 0.06906 0.07413 Eigenvalues --- 0.07463 0.08052 0.08104 0.08409 0.09420 Eigenvalues --- 0.09490 0.11286 0.12364 0.13153 0.13581 Eigenvalues --- 0.14688 0.15881 0.17198 0.21580 0.24667 Eigenvalues --- 0.25535 0.26901 0.28568 0.28762 0.29405 Eigenvalues --- 0.29865 0.30714 0.32138 0.34220 0.35438 Eigenvalues --- 0.35711 0.36479 0.36855 0.37251 0.38841 Eigenvalues --- 0.46781 0.89905 0.90786 Eigenvectors required to have negative eigenvalues: R7 R13 R32 R31 R8 1 0.34552 0.32151 0.21448 0.19761 0.18699 R14 R9 D161 R15 D157 1 0.17102 0.16498 -0.15461 0.15204 0.15165 RFO step: Lambda0=1.813844833D-05 Lambda=-5.10316362D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.539 Iteration 1 RMS(Cart)= 0.01218827 RMS(Int)= 0.00023808 Iteration 2 RMS(Cart)= 0.00017670 RMS(Int)= 0.00014545 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00014545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81199 0.00127 0.00000 0.01229 0.01216 2.82415 R2 2.86457 0.00415 0.00000 0.03338 0.03320 2.89776 R3 2.12952 0.00042 0.00000 -0.00124 -0.00124 2.12827 R4 2.12705 -0.00035 0.00000 -0.00042 -0.00050 2.12655 R5 2.62924 0.00178 0.00000 0.01181 0.01165 2.64089 R6 2.08226 -0.00002 0.00000 -0.00115 -0.00120 2.08106 R7 4.10757 0.00035 0.00000 -0.05331 -0.05318 4.05439 R8 4.61504 0.00006 0.00000 -0.10764 -0.10768 4.50736 R9 5.26705 0.00082 0.00000 -0.00277 -0.00282 5.26424 R10 2.81300 0.00108 0.00000 0.00989 0.00992 2.82292 R11 2.63004 0.00154 0.00000 0.00923 0.00934 2.63937 R12 2.08299 -0.00027 0.00000 -0.00077 -0.00065 2.08234 R13 4.10984 0.00038 0.00000 0.00775 0.00791 4.11774 R14 4.61132 0.00004 0.00000 -0.05855 -0.05859 4.55273 R15 5.28067 0.00084 0.00000 0.03170 0.03172 5.31239 R16 2.12945 0.00037 0.00000 -0.00131 -0.00131 2.12814 R17 2.12696 -0.00033 0.00000 -0.00012 -0.00012 2.12684 R18 4.52622 0.00016 0.00000 0.00697 0.00716 4.53338 R19 5.06688 0.00077 0.00000 0.08305 0.08268 5.14956 R20 5.06392 0.00007 0.00000 -0.02041 -0.02029 5.04362 R21 4.52421 0.00012 0.00000 0.01768 0.01786 4.54207 R22 5.08775 0.00083 0.00000 0.08420 0.08401 5.17177 R23 5.05380 0.00006 0.00000 -0.01724 -0.01720 5.03661 R24 2.07624 0.00066 0.00000 0.00285 0.00285 2.07909 R25 2.63714 0.00385 0.00000 0.01722 0.01726 2.65440 R26 4.96971 0.00055 0.00000 -0.05816 -0.05807 4.91164 R27 5.01512 0.00001 0.00000 -0.13672 -0.13684 4.87828 R28 2.07640 0.00057 0.00000 0.00289 0.00289 2.07929 R29 4.97587 0.00048 0.00000 -0.03875 -0.03878 4.93709 R30 5.02485 -0.00006 0.00000 -0.12193 -0.12202 4.90283 R31 4.84055 0.00043 0.00000 -0.00911 -0.00914 4.83141 R32 4.83827 0.00052 0.00000 -0.05737 -0.05728 4.78099 R33 2.06317 0.00036 0.00000 -0.00020 0.00009 2.06325 R34 2.65952 0.00201 0.00000 0.01236 0.01235 2.67187 R35 2.80674 0.00137 0.00000 0.01146 0.01127 2.81802 R36 2.06284 0.00050 0.00000 0.00029 0.00052 2.06336 R37 2.80649 0.00141 0.00000 0.01547 0.01535 2.82184 R38 2.66497 0.00064 0.00000 0.00601 0.00628 2.67125 R39 2.30618 0.00055 0.00000 0.00182 0.00176 2.30794 R40 2.66521 0.00066 0.00000 0.00653 0.00667 2.67187 R41 2.30595 0.00077 0.00000 0.00223 0.00223 2.30817 A1 1.98195 -0.00003 0.00000 -0.00110 -0.00115 1.98081 A2 1.86857 -0.00004 0.00000 0.00195 0.00195 1.87052 A3 1.93708 -0.00014 0.00000 -0.01175 -0.01177 1.92531 A4 1.90176 0.00024 0.00000 0.00587 0.00591 1.90767 A5 1.92456 -0.00020 0.00000 -0.00289 -0.00301 1.92156 A6 1.84350 0.00020 0.00000 0.00930 0.00932 1.85282 A7 2.09073 0.00005 0.00000 0.00152 0.00166 2.09239 A8 2.02038 0.00009 0.00000 -0.00077 -0.00082 2.01957 A9 1.74697 -0.00004 0.00000 0.00884 0.00885 1.75582 A10 2.20313 0.00007 0.00000 0.02214 0.02220 2.22533 A11 1.38141 -0.00022 0.00000 0.00978 0.00981 1.39123 A12 2.10419 -0.00003 0.00000 0.00135 0.00126 2.10545 A13 2.16087 -0.00013 0.00000 -0.00552 -0.00566 2.15522 A14 1.41715 -0.00001 0.00000 -0.00490 -0.00478 1.41238 A15 1.48629 0.00012 0.00000 -0.00925 -0.00924 1.47705 A16 0.87943 0.00031 0.00000 0.01463 0.01468 0.89411 A17 2.09029 0.00012 0.00000 0.00695 0.00686 2.09714 A18 2.02100 0.00004 0.00000 0.00481 0.00471 2.02571 A19 1.74488 -0.00004 0.00000 -0.00416 -0.00410 1.74078 A20 2.20075 0.00004 0.00000 0.00387 0.00370 2.20445 A21 1.37722 -0.00022 0.00000 0.00182 0.00186 1.37908 A22 2.10415 -0.00007 0.00000 0.00255 0.00199 2.10613 A23 2.15966 -0.00012 0.00000 -0.02365 -0.02368 2.13598 A24 1.41361 0.00001 0.00000 -0.00624 -0.00613 1.40747 A25 1.49137 0.00012 0.00000 -0.01167 -0.01170 1.47967 A26 0.87815 0.00026 0.00000 0.00556 0.00541 0.88356 A27 1.98159 0.00003 0.00000 -0.00083 -0.00084 1.98075 A28 1.90228 0.00022 0.00000 0.00491 0.00493 1.90721 A29 1.92401 -0.00024 0.00000 -0.00905 -0.00915 1.91487 A30 1.86897 -0.00006 0.00000 0.00067 0.00071 1.86969 A31 1.93642 -0.00011 0.00000 -0.00240 -0.00246 1.93396 A32 1.84430 0.00019 0.00000 0.00791 0.00796 1.85225 A33 1.83680 0.00037 0.00000 0.01264 0.01265 1.84946 A34 1.93395 0.00030 0.00000 0.00902 0.00899 1.94294 A35 2.17200 0.00027 0.00000 0.01305 0.01307 2.18507 A36 0.85843 0.00027 0.00000 -0.00336 -0.00346 0.85497 A37 1.83851 0.00035 0.00000 0.01131 0.01133 1.84984 A38 1.92917 0.00028 0.00000 0.01271 0.01262 1.94179 A39 2.17856 0.00028 0.00000 0.00849 0.00850 2.18705 A40 0.85721 0.00031 0.00000 -0.00376 -0.00386 0.85335 A41 2.11001 -0.00010 0.00000 -0.00033 -0.00030 2.10971 A42 2.06073 -0.00010 0.00000 0.00107 0.00100 2.06173 A43 2.10101 0.00017 0.00000 0.00018 0.00019 2.10120 A44 2.02214 -0.00004 0.00000 0.00046 0.00045 2.02259 A45 1.60634 -0.00011 0.00000 -0.00817 -0.00810 1.59824 A46 1.57291 -0.00020 0.00000 0.00567 0.00565 1.57857 A47 1.81587 -0.00006 0.00000 0.01142 0.01156 1.82743 A48 2.06063 -0.00004 0.00000 0.00329 0.00319 2.06382 A49 2.11073 -0.00013 0.00000 -0.00044 -0.00042 2.11031 A50 2.10053 0.00013 0.00000 -0.00135 -0.00132 2.09920 A51 1.57317 -0.00018 0.00000 -0.00659 -0.00659 1.56658 A52 1.81890 -0.00009 0.00000 -0.00224 -0.00220 1.81669 A53 2.02392 -0.00006 0.00000 0.00206 0.00199 2.02591 A54 1.60888 -0.00012 0.00000 -0.00497 -0.00488 1.60400 A55 1.87339 0.00036 0.00000 0.00156 0.00151 1.87489 A56 0.86179 0.00016 0.00000 0.00704 0.00697 0.86876 A57 1.56610 0.00020 0.00000 -0.00074 -0.00065 1.56545 A58 2.25216 0.00014 0.00000 0.01707 0.01699 2.26915 A59 1.31303 -0.00023 0.00000 -0.02814 -0.02794 1.28509 A60 2.31426 0.00025 0.00000 0.00281 0.00278 2.31703 A61 1.54025 -0.00004 0.00000 0.00337 0.00339 1.54364 A62 2.20026 0.00018 0.00000 -0.00052 -0.00089 2.19936 A63 2.10686 0.00007 0.00000 0.01248 0.01244 2.11930 A64 1.86880 -0.00022 0.00000 0.00308 0.00293 1.87173 A65 1.87427 0.00037 0.00000 0.00826 0.00822 1.88249 A66 0.86232 0.00025 0.00000 0.01336 0.01346 0.87578 A67 1.57099 0.00017 0.00000 0.00169 0.00160 1.57259 A68 2.24856 0.00017 0.00000 0.02607 0.02612 2.27468 A69 2.31512 0.00031 0.00000 0.01389 0.01390 2.32902 A70 1.31911 -0.00026 0.00000 -0.02718 -0.02701 1.29210 A71 1.53179 -0.00005 0.00000 0.00838 0.00829 1.54008 A72 2.19989 0.00018 0.00000 -0.00768 -0.00771 2.19218 A73 1.86956 -0.00024 0.00000 0.00077 0.00051 1.87008 A74 2.10669 0.00010 0.00000 0.01439 0.01453 2.12122 A75 0.84875 0.00003 0.00000 -0.00134 -0.00141 0.84734 A76 2.03205 0.00021 0.00000 0.02089 0.02045 2.05250 A77 1.85498 -0.00051 0.00000 -0.00828 -0.00810 1.84688 A78 1.65276 -0.00005 0.00000 -0.02031 -0.02021 1.63255 A79 1.90071 0.00006 0.00000 -0.00761 -0.00730 1.89341 A80 2.36091 -0.00050 0.00000 0.00477 0.00425 2.36516 A81 2.02147 0.00044 0.00000 0.00299 0.00314 2.02461 A82 0.84711 0.00001 0.00000 -0.00386 -0.00387 0.84324 A83 2.03369 0.00021 0.00000 0.02223 0.02202 2.05571 A84 1.85798 -0.00054 0.00000 -0.01753 -0.01734 1.84064 A85 1.65115 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0.00009 0.00000 -0.00745 -0.00749 -0.28450 D176 -1.79170 -0.00006 0.00000 -0.03329 -0.03326 -1.82496 D177 1.36572 -0.00027 0.00000 -0.04641 -0.04653 1.31919 D178 -0.79797 -0.00006 0.00000 -0.00914 -0.00913 -0.80709 D179 -2.31266 -0.00020 0.00000 -0.03498 -0.03490 -2.34756 D180 0.84476 -0.00041 0.00000 -0.04810 -0.04817 0.79659 D181 1.54459 0.00019 0.00000 0.00926 0.00930 1.55388 D182 0.02990 0.00005 0.00000 -0.01658 -0.01648 0.01342 D183 -3.09587 -0.00016 0.00000 -0.02970 -0.02975 -3.12561 D184 -2.05038 0.00031 0.00000 0.02118 0.02130 -2.02907 D185 2.71812 0.00017 0.00000 -0.00466 -0.00447 2.71365 D186 -0.40765 -0.00004 0.00000 -0.01778 -0.01774 -0.42539 D187 0.13362 -0.00021 0.00000 0.02811 0.02805 0.16167 D188 -1.00229 -0.00006 0.00000 0.05494 0.05542 -0.94686 D189 1.08782 -0.00024 0.00000 0.00706 0.00661 1.09443 D190 -0.04809 -0.00009 0.00000 0.03388 0.03398 -0.01411 D191 -2.06615 -0.00008 0.00000 0.01736 0.01699 -2.04916 D192 3.08113 0.00006 0.00000 0.04419 0.04435 3.12549 D193 -0.14459 0.00019 0.00000 -0.01573 -0.01578 -0.16037 D194 0.99850 0.00007 0.00000 -0.04655 -0.04704 0.95146 D195 -1.09529 0.00021 0.00000 -0.00738 -0.00702 -1.10230 D196 0.04781 0.00009 0.00000 -0.03820 -0.03828 0.00953 D197 2.06043 0.00004 0.00000 -0.01743 -0.01715 2.04328 D198 -3.07966 -0.00008 0.00000 -0.04825 -0.04841 -3.12807 Item Value Threshold Converged? Maximum Force 0.004150 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.091866 0.001800 NO RMS Displacement 0.012167 0.001200 NO Predicted change in Energy=-1.055657D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.955034 0.761606 1.428611 2 6 0 1.328731 1.364543 0.113214 3 6 0 1.369221 -1.359724 0.110550 4 6 0 0.971009 -0.771737 1.424783 5 1 0 1.694109 1.139686 2.189679 6 1 0 -0.053408 1.136974 1.757996 7 1 0 1.711868 -1.137702 2.189923 8 1 0 -0.033062 -1.162677 1.749897 9 6 0 2.255020 0.719230 -0.710538 10 1 0 2.850452 1.285279 -1.442322 11 6 0 2.271291 -0.685314 -0.715406 12 1 0 2.877622 -1.230502 -1.454203 13 1 0 1.201609 -2.442563 -0.006106 14 1 0 1.148827 2.446570 0.015242 15 6 0 -0.311051 -0.702839 -1.111454 16 1 0 0.065655 -1.338319 -1.915409 17 6 0 -0.314505 0.711015 -1.101611 18 1 0 0.055280 1.353170 -1.903549 19 6 0 -1.429586 1.142336 -0.206978 20 6 0 -1.415289 -1.153804 -0.216436 21 8 0 -2.058446 -0.011654 0.313604 22 8 0 -1.893801 2.213287 0.152412 23 8 0 -1.865335 -2.232860 0.137111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494474 0.000000 3 C 2.531577 2.724569 0.000000 4 C 1.533431 2.532167 1.493824 0.000000 5 H 1.126233 2.120323 3.267320 2.182081 0.000000 6 H 1.125322 2.160418 3.312319 2.191721 1.800048 7 H 2.181689 3.274255 2.119078 1.126163 2.277457 8 H 2.186875 3.304550 2.166260 1.125473 2.911598 9 C 2.503541 1.397500 2.404345 2.903664 2.983733 10 H 3.479813 2.177524 3.406097 3.997989 3.814414 11 C 2.902227 2.403527 1.396697 2.505716 3.478977 12 H 3.996932 3.404426 2.177252 3.483418 4.505150 13 H 3.519362 3.811096 1.101926 2.211850 4.230430 14 H 2.207776 1.101248 3.813861 3.517944 2.594891 15 C 3.193666 2.909083 2.179015 2.842696 4.279374 16 H 4.047610 3.607787 2.409202 3.506788 5.064002 17 C 2.831309 2.145488 2.931251 3.199026 3.879546 18 H 3.501827 2.385191 3.625304 4.053589 4.414278 19 C 2.916593 2.785715 3.767552 3.476948 3.937187 20 C 3.463150 3.739035 2.811196 2.921300 4.551686 21 O 3.304880 3.661562 3.688825 3.315123 4.350507 22 O 3.442662 3.332658 4.838954 4.328560 4.263352 23 O 4.311529 4.810814 3.350437 3.440614 5.315707 6 7 8 9 10 6 H 0.000000 7 H 2.911514 0.000000 8 H 2.299755 1.799730 0.000000 9 C 3.405438 3.486530 3.851056 0.000000 10 H 4.323937 4.512252 4.949485 1.100208 0.000000 11 C 3.852620 2.993083 3.408172 1.404647 2.178778 12 H 4.951172 3.827173 4.329312 2.177642 2.515956 13 H 4.183325 2.604913 2.499213 3.406293 4.321829 14 H 2.489498 4.230043 4.175231 2.175804 2.523612 15 C 3.418339 3.896203 2.911367 2.961036 3.749292 16 H 4.431158 4.427642 3.670839 3.237057 3.855149 17 C 2.902924 4.284640 3.423599 2.599127 3.234628 18 H 3.669532 5.070034 4.436773 2.581474 2.833784 19 C 2.398962 4.562066 3.330574 3.742848 4.457043 20 C 3.316741 3.945877 2.403559 4.150128 5.064432 21 O 2.725031 4.359338 2.736781 4.493222 5.372392 22 O 2.668969 5.327423 4.172702 4.493284 5.090414 23 O 4.155254 4.267293 2.665257 5.139131 6.091844 11 12 13 14 15 11 C 0.000000 12 H 1.100313 0.000000 13 H 2.176063 2.524896 0.000000 14 H 3.406240 4.320748 4.889465 0.000000 15 C 2.612595 3.250160 2.556672 3.649584 0.000000 16 H 2.594466 2.851578 2.480964 4.384753 1.091826 17 C 2.963989 3.752797 3.666577 2.529990 1.413893 18 H 3.236944 3.852647 4.395674 2.464371 2.233559 19 C 4.158761 5.073261 4.451408 2.898037 2.339630 20 C 3.749577 4.468449 2.924602 4.426178 1.491230 21 O 4.501033 5.382890 4.079153 4.051973 2.358372 22 O 5.148105 6.099785 5.593177 3.054639 3.550528 23 O 4.498151 5.102220 3.077439 5.567503 2.513101 16 17 18 19 20 16 H 0.000000 17 C 2.237534 0.000000 18 H 2.691535 1.091882 0.000000 19 C 3.362756 1.493256 2.264427 0.000000 20 C 2.261360 2.339403 3.360630 2.296204 0.000000 21 O 3.352662 2.359325 3.353557 1.413564 1.413895 22 O 4.552939 2.514671 2.960691 1.221308 3.420866 23 O 2.956648 3.550480 4.551117 3.420559 1.221433 21 22 23 21 O 0.000000 22 O 2.236840 0.000000 23 O 2.236559 4.446264 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 -0.927683 -0.764821 1.450749 2 6 0 -1.333023 -1.367607 0.144686 3 6 0 -1.378576 1.356582 0.144907 4 6 0 -0.946567 0.768492 1.448375 5 1 0 -1.646813 -1.144759 2.229787 6 1 0 0.089363 -1.138529 1.754576 7 1 0 -1.668748 1.132592 2.232039 8 1 0 0.064593 1.161085 1.748567 9 6 0 -2.280791 -0.723486 -0.655220 10 1 0 -2.893282 -1.290169 -1.372286 11 6 0 -2.299762 0.681029 -0.658715 12 1 0 -2.925366 1.225564 -1.381757 13 1 0 -1.215922 2.439804 0.024843 14 1 0 -1.153634 -2.449235 0.041506 15 6 0 0.271841 0.703598 -1.119152 16 1 0 -0.126005 1.338893 -1.913006 17 6 0 0.278139 -0.710253 -1.110370 18 1 0 -0.110387 -1.352579 -1.903258 19 6 0 1.416018 -1.140078 -0.244174 20 6 0 1.397268 1.156037 -0.251695 21 8 0 2.055567 0.014743 0.261325 22 8 0 1.891037 -2.210396 0.102768 23 8 0 1.854023 2.235699 0.091238 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2098365 0.8924928 0.6817643 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 470.9345177820 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) = -0.494890630119E-01 A.U. after 15 cycles Convg = 0.3585D-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 0.001666750 -0.005537368 -0.002971775 2 6 0.001996088 -0.005246334 0.001343564 3 6 -0.000302683 0.005974401 -0.000553255 4 6 0.001597484 0.006082938 -0.002662279 5 1 -0.000137827 -0.000953738 -0.000346252 6 1 0.001053952 -0.001005513 -0.000523958 7 1 -0.000080071 0.000846827 -0.000246191 8 1 0.001238687 0.000245627 -0.001194281 9 6 0.000386177 -0.007241625 0.004070661 10 1 -0.001053612 -0.000662783 0.000203333 11 6 -0.000035153 0.006667342 0.004757039 12 1 -0.001106785 0.000509481 0.000324247 13 1 0.001075085 -0.000065270 0.000817384 14 1 0.000842969 0.000859650 0.000385932 15 6 -0.002908075 0.002816073 0.004155050 16 1 -0.002090407 -0.000014779 -0.000733861 17 6 -0.003832808 -0.003726278 0.003150158 18 1 -0.002752788 0.000518422 -0.001392396 19 6 -0.000093528 -0.006726864 -0.002550688 20 6 -0.000259031 0.006317660 -0.002854728 21 8 0.001236646 0.000358997 -0.000654955 22 8 0.001831644 -0.002746349 -0.001350911 23 8 0.001727284 0.002729483 -0.001171836 ------------------------------------------------------------------- Cartesian Forces: Max 0.007241625 RMS 0.002749904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009177126 RMS 0.001196689 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 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04054 0.00242 0.00716 0.01389 0.01648 Eigenvalues --- 0.01723 0.02057 0.02127 0.02483 0.02530 Eigenvalues --- 0.02832 0.02923 0.03040 0.03132 0.03262 Eigenvalues --- 0.03311 0.03373 0.03589 0.03672 0.04009 Eigenvalues --- 0.04036 0.04062 0.04549 0.04931 0.05135 Eigenvalues --- 0.05357 0.05848 0.06571 0.06941 0.07376 Eigenvalues --- 0.07465 0.08108 0.08144 0.08447 0.09371 Eigenvalues --- 0.09572 0.11493 0.12392 0.13303 0.13678 Eigenvalues --- 0.14774 0.15923 0.17158 0.21565 0.24596 Eigenvalues --- 0.25543 0.27063 0.28600 0.28847 0.29431 Eigenvalues --- 0.29898 0.30819 0.32146 0.34361 0.35438 Eigenvalues --- 0.35697 0.36575 0.36855 0.37260 0.39124 Eigenvalues --- 0.47438 0.90090 0.91005 Eigenvectors required to have negative eigenvalues: R7 R13 R32 R8 R31 1 -0.35244 -0.31678 -0.22225 -0.20480 -0.19672 R14 R9 D161 R15 D157 1 -0.18080 -0.16489 0.14865 -0.14543 -0.14462 RFO step: Lambda0=1.400382738D-05 Lambda=-1.45933481D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00576643 RMS(Int)= 0.00003156 Iteration 2 RMS(Cart)= 0.00002025 RMS(Int)= 0.00002178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82415 -0.00452 0.00000 -0.01162 -0.01165 2.81250 R2 2.89776 -0.00917 0.00000 -0.02499 -0.02499 2.87278 R3 2.12827 -0.00064 0.00000 0.00032 0.00032 2.12859 R4 2.12655 -0.00089 0.00000 -0.00031 -0.00032 2.12623 R5 2.64089 -0.00400 0.00000 -0.00974 -0.00979 2.63110 R6 2.08106 0.00073 0.00000 0.00237 0.00236 2.08342 R7 4.05439 0.00078 0.00000 0.02851 0.02851 4.08290 R8 4.50736 0.00076 0.00000 0.04341 0.04344 4.55080 R9 5.26424 -0.00030 0.00000 0.01406 0.01408 5.27832 R10 2.82292 -0.00467 0.00000 -0.01233 -0.01230 2.81061 R11 2.63937 -0.00435 0.00000 -0.01050 -0.01047 2.62891 R12 2.08234 0.00025 0.00000 0.00038 0.00039 2.08273 R13 4.11774 0.00030 0.00000 -0.00038 -0.00034 4.11740 R14 4.55273 0.00025 0.00000 0.01788 0.01792 4.57065 R15 5.31239 -0.00053 0.00000 -0.00263 -0.00261 5.30978 R16 2.12814 -0.00050 0.00000 0.00052 0.00052 2.12866 R17 2.12684 -0.00094 0.00000 -0.00047 -0.00047 2.12637 R18 4.53338 0.00026 0.00000 0.00896 0.00896 4.54234 R19 5.14956 -0.00063 0.00000 -0.01231 -0.01234 5.13722 R20 5.04362 -0.00029 0.00000 0.00399 0.00400 5.04762 R21 4.54207 0.00013 0.00000 0.00405 0.00406 4.54613 R22 5.17177 -0.00067 0.00000 -0.01467 -0.01467 5.15709 R23 5.03661 -0.00030 0.00000 0.00212 0.00212 5.03873 R24 2.07909 -0.00105 0.00000 -0.00162 -0.00162 2.07747 R25 2.65440 -0.00918 0.00000 -0.01457 -0.01458 2.63982 R26 4.91164 0.00038 0.00000 0.03373 0.03373 4.94536 R27 4.87828 0.00139 0.00000 0.06057 0.06055 4.93883 R28 2.07929 -0.00108 0.00000 -0.00186 -0.00186 2.07743 R29 4.93709 0.00017 0.00000 0.02396 0.02394 4.96102 R30 4.90283 0.00103 0.00000 0.04852 0.04848 4.95131 R31 4.83141 -0.00019 0.00000 0.00625 0.00626 4.83767 R32 4.78099 0.00033 0.00000 0.02861 0.02862 4.80961 R33 2.06325 -0.00072 0.00000 -0.00031 -0.00030 2.06295 R34 2.67187 -0.00731 0.00000 -0.01318 -0.01317 2.65870 R35 2.81802 -0.00457 0.00000 -0.01113 -0.01117 2.80685 R36 2.06336 -0.00040 0.00000 0.00038 0.00039 2.06375 R37 2.82184 -0.00451 0.00000 -0.01254 -0.01258 2.80927 R38 2.67125 -0.00480 0.00000 -0.00860 -0.00858 2.66267 R39 2.30794 -0.00273 0.00000 -0.00206 -0.00206 2.30588 R40 2.67187 -0.00462 0.00000 -0.00853 -0.00852 2.66335 R41 2.30817 -0.00265 0.00000 -0.00208 -0.00208 2.30609 A1 1.98081 0.00014 0.00000 0.00058 0.00056 1.98137 A2 1.87052 0.00013 0.00000 -0.00104 -0.00105 1.86947 A3 1.92531 -0.00016 0.00000 0.00458 0.00459 1.92990 A4 1.90767 -0.00035 0.00000 -0.00372 -0.00370 1.90396 A5 1.92156 -0.00002 0.00000 -0.00112 -0.00114 1.92042 A6 1.85282 0.00028 0.00000 0.00063 0.00062 1.85344 A7 2.09239 -0.00072 0.00000 -0.00231 -0.00229 2.09010 A8 2.01957 0.00012 0.00000 0.00036 0.00036 2.01992 A9 1.75582 0.00003 0.00000 -0.00343 -0.00343 1.75238 A10 2.22533 -0.00013 0.00000 -0.00866 -0.00865 2.21669 A11 1.39123 0.00079 0.00000 -0.00155 -0.00156 1.38966 A12 2.10545 0.00039 0.00000 0.00016 0.00013 2.10558 A13 2.15522 -0.00015 0.00000 0.00222 0.00223 2.15744 A14 1.41238 -0.00019 0.00000 0.00109 0.00111 1.41349 A15 1.47705 -0.00008 0.00000 0.00388 0.00388 1.48093 A16 0.89411 -0.00104 0.00000 -0.00871 -0.00867 0.88543 A17 2.09714 -0.00066 0.00000 -0.00385 -0.00391 2.09323 A18 2.02571 -0.00001 0.00000 -0.00287 -0.00291 2.02280 A19 1.74078 0.00011 0.00000 0.00264 0.00265 1.74343 A20 2.20445 -0.00006 0.00000 0.00031 0.00029 2.20474 A21 1.37908 0.00086 0.00000 0.00282 0.00282 1.38191 A22 2.10613 0.00038 0.00000 -0.00030 -0.00044 2.10570 A23 2.13598 0.00002 0.00000 0.01096 0.01099 2.14697 A24 1.40747 -0.00003 0.00000 0.00319 0.00321 1.41068 A25 1.47967 -0.00006 0.00000 0.00467 0.00466 1.48433 A26 0.88356 -0.00102 0.00000 -0.00421 -0.00422 0.87933 A27 1.98075 0.00020 0.00000 0.00076 0.00077 1.98151 A28 1.90721 -0.00038 0.00000 -0.00409 -0.00409 1.90312 A29 1.91487 0.00010 0.00000 0.00472 0.00472 1.91959 A30 1.86969 0.00013 0.00000 -0.00005 -0.00004 1.86965 A31 1.93396 -0.00032 0.00000 -0.00162 -0.00164 1.93232 A32 1.85225 0.00027 0.00000 0.00000 0.00000 1.85226 A33 1.84946 0.00036 0.00000 -0.00242 -0.00241 1.84705 A34 1.94294 0.00060 0.00000 0.00047 0.00048 1.94342 A35 2.18507 -0.00022 0.00000 -0.00423 -0.00422 2.18085 A36 0.85497 -0.00134 0.00000 -0.00155 -0.00156 0.85341 A37 1.84984 0.00045 0.00000 -0.00136 -0.00135 1.84849 A38 1.94179 0.00057 0.00000 -0.00174 -0.00174 1.94005 A39 2.18705 -0.00004 0.00000 -0.00106 -0.00106 2.18600 A40 0.85335 -0.00128 0.00000 -0.00105 -0.00106 0.85229 A41 2.10971 -0.00009 0.00000 0.00053 0.00053 2.11024 A42 2.06173 0.00021 0.00000 -0.00114 -0.00115 2.06058 A43 2.10120 -0.00013 0.00000 -0.00022 -0.00024 2.10096 A44 2.02259 -0.00024 0.00000 -0.00227 -0.00225 2.02034 A45 1.59824 -0.00008 0.00000 0.00175 0.00177 1.60000 A46 1.57857 0.00014 0.00000 -0.00259 -0.00259 1.57598 A47 1.82743 -0.00003 0.00000 -0.00465 -0.00463 1.82280 A48 2.06382 0.00028 0.00000 -0.00184 -0.00186 2.06197 A49 2.11031 -0.00015 0.00000 -0.00044 -0.00046 2.10986 A50 2.09920 -0.00015 0.00000 0.00118 0.00118 2.10038 A51 1.56658 0.00024 0.00000 0.00285 0.00285 1.56943 A52 1.81669 -0.00003 0.00000 0.00079 0.00080 1.81750 A53 2.02591 -0.00028 0.00000 -0.00313 -0.00313 2.02278 A54 1.60400 -0.00008 0.00000 -0.00004 -0.00003 1.60397 A55 1.87489 -0.00065 0.00000 -0.00173 -0.00172 1.87317 A56 0.86876 -0.00074 0.00000 -0.00510 -0.00511 0.86365 A57 1.56545 -0.00019 0.00000 0.00078 0.00081 1.56625 A58 2.26915 -0.00009 0.00000 -0.00380 -0.00380 2.26535 A59 1.28509 0.00026 0.00000 0.00830 0.00834 1.29342 A60 2.31703 -0.00056 0.00000 -0.00246 -0.00245 2.31458 A61 1.54364 0.00075 0.00000 0.00285 0.00285 1.54649 A62 2.19936 -0.00035 0.00000 0.00023 0.00019 2.19956 A63 2.11930 0.00005 0.00000 -0.00393 -0.00395 2.11536 A64 1.87173 0.00010 0.00000 -0.00149 -0.00152 1.87022 A65 1.88249 -0.00063 0.00000 -0.00502 -0.00502 1.87746 A66 0.87578 -0.00065 0.00000 -0.00756 -0.00753 0.86826 A67 1.57259 -0.00019 0.00000 -0.00103 -0.00106 1.57153 A68 2.27468 -0.00013 0.00000 -0.00811 -0.00809 2.26659 A69 2.32902 -0.00047 0.00000 -0.00740 -0.00739 2.32163 A70 1.29210 0.00014 0.00000 0.00779 0.00783 1.29993 A71 1.54008 0.00069 0.00000 0.00123 0.00122 1.54130 A72 2.19218 -0.00019 0.00000 0.00419 0.00420 2.19638 A73 1.87008 0.00002 0.00000 -0.00126 -0.00129 1.86879 A74 2.12122 -0.00001 0.00000 -0.00539 -0.00538 2.11583 A75 0.84734 -0.00108 0.00000 -0.00323 -0.00323 0.84410 A76 2.05250 0.00026 0.00000 -0.00381 -0.00389 2.04861 A77 1.84688 -0.00036 0.00000 -0.00482 -0.00480 1.84208 A78 1.63255 -0.00082 0.00000 0.00298 0.00299 1.63553 A79 1.89341 0.00063 0.00000 0.00597 0.00600 1.89940 A80 2.36516 -0.00049 0.00000 -0.00460 -0.00462 2.36055 A81 2.02461 -0.00013 0.00000 -0.00136 -0.00138 2.02323 A82 0.84324 -0.00113 0.00000 -0.00293 -0.00293 0.84032 A83 2.05571 0.00014 0.00000 -0.00587 -0.00590 2.04981 A84 1.84064 -0.00025 0.00000 -0.00091 -0.00090 1.83973 A85 1.63713 -0.00093 0.00000 -0.00071 -0.00071 1.63642 A86 1.89394 0.00056 0.00000 0.00549 0.00550 1.89944 A87 2.36560 -0.00044 0.00000 -0.00443 -0.00445 2.36115 A88 2.02364 -0.00012 0.00000 -0.00103 -0.00105 2.02260 A89 0.86922 -0.00194 0.00000 -0.00143 -0.00144 0.86778 A90 1.77675 -0.00144 0.00000 0.00319 0.00321 1.77996 A91 1.77970 -0.00149 0.00000 0.00263 0.00264 1.78234 A92 1.89551 -0.00130 0.00000 -0.00882 -0.00889 1.88662 D1 -0.57168 -0.00030 0.00000 -0.00283 -0.00283 -0.57452 D2 2.94899 0.00016 0.00000 0.00204 0.00204 2.95102 D3 1.14621 0.00061 0.00000 0.00272 0.00271 1.14892 D4 1.22882 0.00040 0.00000 0.00543 0.00538 1.23420 D5 1.57242 -0.00013 0.00000 -0.00148 -0.00148 1.57094 D6 1.53610 -0.00057 0.00000 -0.00785 -0.00785 1.52825 D7 -1.22642 -0.00011 0.00000 -0.00298 -0.00298 -1.22940 D8 -3.02920 0.00033 0.00000 -0.00231 -0.00230 -3.03150 D9 -2.94659 0.00012 0.00000 0.00041 0.00036 -2.94623 D10 -2.60299 -0.00041 0.00000 -0.00650 -0.00649 -2.60949 D11 -2.73734 -0.00025 0.00000 -0.00532 -0.00533 -2.74267 D12 0.78333 0.00021 0.00000 -0.00045 -0.00046 0.78287 D13 -1.01945 0.00065 0.00000 0.00022 0.00022 -1.01923 D14 -0.93684 0.00044 0.00000 0.00294 0.00289 -0.93395 D15 -0.59324 -0.00009 0.00000 -0.00397 -0.00397 -0.59721 D16 0.00933 -0.00005 0.00000 -0.00422 -0.00424 0.00509 D17 2.09463 -0.00002 0.00000 -0.00663 -0.00664 2.08799 D18 -2.16452 0.00015 0.00000 -0.00630 -0.00631 -2.17083 D19 -2.07739 -0.00005 0.00000 -0.00067 -0.00069 -2.07807 D20 0.00791 -0.00002 0.00000 -0.00309 -0.00309 0.00483 D21 2.03195 0.00015 0.00000 -0.00276 -0.00276 2.02918 D22 2.17702 -0.00017 0.00000 0.00136 0.00135 2.17837 D23 -2.02086 -0.00014 0.00000 -0.00105 -0.00105 -2.02191 D24 0.00317 0.00003 0.00000 -0.00072 -0.00073 0.00244 D25 0.72665 0.00023 0.00000 0.00499 0.00499 0.73164 D26 1.29403 -0.00079 0.00000 0.00353 0.00352 1.29754 D27 0.35027 0.00049 0.00000 0.00502 0.00502 0.35529 D28 -1.47279 0.00018 0.00000 0.00176 0.00177 -1.47101 D29 -0.90541 -0.00084 0.00000 0.00030 0.00029 -0.90511 D30 -1.84916 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0.60085 0.00009 0.00000 0.00352 0.00351 0.60436 D68 -0.57908 -0.00055 0.00000 -0.01144 -0.01142 -0.59050 D69 2.71245 -0.00040 0.00000 -0.00323 -0.00320 2.70925 D70 2.92383 0.00039 0.00000 0.01172 0.01172 2.93555 D71 -0.06783 0.00055 0.00000 0.01993 0.01994 -0.04789 D72 1.09945 0.00016 0.00000 -0.00317 -0.00318 1.09627 D73 -1.89220 0.00031 0.00000 0.00504 0.00504 -1.88716 D74 1.07056 0.00006 0.00000 0.00151 0.00152 1.07208 D75 -0.33774 -0.00028 0.00000 -0.00254 -0.00255 -0.34029 D76 0.67100 -0.00071 0.00000 -0.00860 -0.00858 0.66242 D77 -1.61906 -0.00042 0.00000 -0.00144 -0.00143 -1.62050 D78 -2.41249 -0.00002 0.00000 -0.00111 -0.00111 -2.41360 D79 -1.40375 -0.00046 0.00000 -0.00716 -0.00714 -1.41089 D80 2.58937 -0.00016 0.00000 0.00000 0.00001 2.58937 D81 1.71916 -0.00045 0.00000 -0.00736 -0.00737 1.71179 D82 2.72790 -0.00088 0.00000 -0.01341 -0.01340 2.71450 D83 0.43784 -0.00059 0.00000 -0.00625 -0.00625 0.43158 D84 -3.12988 -0.00045 0.00000 -0.00712 -0.00713 -3.13701 D85 -2.12114 -0.00089 0.00000 -0.01317 -0.01316 -2.13430 D86 1.87198 -0.00060 0.00000 -0.00601 -0.00601 1.86597 D87 1.45946 -0.00017 0.00000 -0.00030 -0.00030 1.45916 D88 0.89435 0.00076 0.00000 0.00033 0.00034 0.89469 D89 1.83537 -0.00047 0.00000 -0.00195 -0.00194 1.83343 D90 -0.74127 -0.00027 0.00000 -0.00357 -0.00356 -0.74483 D91 -1.30638 0.00066 0.00000 -0.00294 -0.00292 -1.30930 D92 -0.36535 -0.00057 0.00000 -0.00522 -0.00521 -0.37056 D93 -2.76520 -0.00042 0.00000 -0.00269 -0.00269 -2.76789 D94 2.95287 0.00052 0.00000 -0.00206 -0.00205 2.95083 D95 -2.38928 -0.00072 0.00000 -0.00434 -0.00433 -2.39362 D96 -0.46225 0.00014 0.00000 0.00001 0.00003 -0.46222 D97 -0.05989 0.00003 0.00000 -0.00060 -0.00061 -0.06050 D98 0.94776 0.00027 0.00000 -0.00003 -0.00003 0.94774 D99 0.33496 0.00008 0.00000 -0.00514 -0.00514 0.32982 D100 3.01979 -0.00044 0.00000 -0.00595 -0.00595 3.01383 D101 2.40699 -0.00064 0.00000 -0.01106 -0.01107 2.39592 D102 0.46577 -0.00006 0.00000 0.00164 0.00163 0.46741 D103 0.06317 0.00013 0.00000 0.00629 0.00631 0.06948 D104 -0.94715 -0.00020 0.00000 0.00265 0.00264 -0.94451 D105 -0.33164 0.00017 0.00000 0.01098 0.01101 -0.32063 D106 -3.02276 0.00025 0.00000 0.00266 0.00264 -3.02012 D107 -2.40725 0.00062 0.00000 0.01098 0.01101 -2.39625 D108 -0.00894 0.00009 0.00000 0.00428 0.00429 -0.00466 D109 2.98370 -0.00006 0.00000 -0.00402 -0.00403 2.97967 D110 0.88175 0.00016 0.00000 -0.00255 -0.00258 0.87917 D111 1.22566 0.00012 0.00000 -0.00491 -0.00494 1.22072 D112 -2.99636 0.00018 0.00000 0.01029 0.01032 -2.98604 D113 -0.00372 0.00002 0.00000 0.00200 0.00200 -0.00172 D114 -2.10566 0.00025 0.00000 0.00346 0.00345 -2.10221 D115 -1.76176 0.00020 0.00000 0.00111 0.00109 -1.76067 D116 -0.88957 -0.00006 0.00000 0.00568 0.00573 -0.88384 D117 2.10307 -0.00022 0.00000 -0.00261 -0.00259 2.10049 D118 0.00113 0.00001 0.00000 -0.00115 -0.00114 -0.00001 D119 0.34503 -0.00004 0.00000 -0.00350 -0.00350 0.34154 D120 -1.23768 0.00001 0.00000 0.00934 0.00939 -1.22829 D121 1.75497 -0.00014 0.00000 0.00104 0.00107 1.75604 D122 -0.34698 0.00008 0.00000 0.00250 0.00252 -0.34446 D123 -0.00307 0.00004 0.00000 0.00015 0.00016 -0.00291 D124 -1.43615 0.00027 0.00000 -0.00160 -0.00158 -1.43772 D125 2.17047 -0.00018 0.00000 -0.00047 -0.00047 2.17000 D126 -2.14316 -0.00037 0.00000 -0.00605 -0.00605 -2.14921 D127 2.67449 0.00042 0.00000 0.00097 0.00099 2.67548 D128 -0.00208 -0.00002 0.00000 0.00211 0.00210 0.00002 D129 1.96747 -0.00022 0.00000 -0.00348 -0.00348 1.96399 D130 1.02532 0.00003 0.00000 0.00208 0.00213 1.02745 D131 -2.67833 -0.00044 0.00000 0.00019 0.00019 -2.67815 D132 -0.00207 -0.00002 0.00000 0.00209 0.00209 0.00002 D133 -1.96540 0.00005 0.00000 0.00470 0.00469 -1.96071 D134 1.44060 -0.00031 0.00000 -0.00183 -0.00183 1.43877 D135 -2.16633 0.00010 0.00000 0.00007 0.00007 -2.16625 D136 2.15353 0.00017 0.00000 0.00268 0.00268 2.15621 D137 -1.04209 0.00013 0.00000 0.00355 0.00353 -1.03855 D138 -0.00333 -0.00003 0.00000 -0.00055 -0.00056 -0.00389 D139 0.48000 -0.00103 0.00000 -0.00655 -0.00653 0.47347 D140 -0.01426 -0.00002 0.00000 -0.00060 -0.00061 -0.01487 D141 1.77026 -0.00044 0.00000 0.01016 0.01018 1.78043 D142 -1.83562 -0.00081 0.00000 0.00305 0.00305 -1.83257 D143 -0.48221 0.00101 0.00000 0.00486 0.00484 -0.47736 D144 0.00112 0.00001 0.00000 -0.00114 -0.00113 -0.00001 D145 -0.49314 0.00101 0.00000 0.00481 0.00479 -0.48834 D146 1.29138 0.00060 0.00000 0.01557 0.01558 1.30696 D147 -2.31450 0.00023 0.00000 0.00846 0.00845 -2.30605 D148 0.00325 -0.00002 0.00000 -0.00061 -0.00061 0.00264 D149 0.48657 -0.00103 0.00000 -0.00661 -0.00658 0.47999 D150 -0.00768 -0.00002 0.00000 -0.00066 -0.00066 -0.00834 D151 1.77683 -0.00044 0.00000 0.01010 0.01013 1.78696 D152 -1.82905 -0.00081 0.00000 0.00299 0.00300 -1.82605 D153 -1.76642 0.00045 0.00000 -0.01226 -0.01229 -1.77871 D154 -1.28309 -0.00055 0.00000 -0.01826 -0.01826 -1.30135 D155 -1.77735 0.00045 0.00000 -0.01231 -0.01234 -1.78969 D156 0.00717 0.00004 0.00000 -0.00155 -0.00155 0.00561 D157 2.68447 -0.00033 0.00000 -0.00866 -0.00868 2.67579 D158 1.82490 0.00086 0.00000 0.00066 0.00065 1.82556 D159 2.30823 -0.00014 0.00000 -0.00534 -0.00532 2.30291 D160 1.81398 0.00087 0.00000 0.00061 0.00060 1.81458 D161 -2.68469 0.00045 0.00000 0.01137 0.01139 -2.67331 D162 -0.00739 0.00008 0.00000 0.00426 0.00426 -0.00313 D163 0.27727 -0.00054 0.00000 -0.00657 -0.00656 0.27071 D164 1.82580 -0.00017 0.00000 -0.01282 -0.01283 1.81297 D165 -1.32092 -0.00005 0.00000 -0.00503 -0.00502 -1.32594 D166 0.80038 -0.00059 0.00000 -0.00610 -0.00611 0.79426 D167 2.34891 -0.00022 0.00000 -0.01234 -0.01239 2.33652 D168 -0.79781 -0.00010 0.00000 -0.00456 -0.00457 -0.80239 D169 2.01679 0.00020 0.00000 0.00674 0.00671 2.02350 D170 -2.71786 0.00057 0.00000 0.00050 0.00044 -2.71742 D171 0.41860 0.00068 0.00000 0.00828 0.00825 0.42685 D172 -1.54955 -0.00032 0.00000 -0.00421 -0.00422 -1.55377 D173 -0.00101 0.00005 0.00000 -0.01045 -0.01049 -0.01151 D174 3.13545 0.00017 0.00000 -0.00266 -0.00268 3.13277 D175 -0.28450 0.00055 0.00000 0.00468 0.00467 -0.27983 D176 -1.82496 0.00015 0.00000 0.01052 0.01053 -1.81444 D177 1.31919 0.00014 0.00000 0.00516 0.00515 1.32434 D178 -0.80709 0.00045 0.00000 0.00533 0.00533 -0.80176 D179 -2.34756 0.00004 0.00000 0.01117 0.01119 -2.33637 D180 0.79659 0.00003 0.00000 0.00582 0.00581 0.80240 D181 1.55388 0.00023 0.00000 -0.00249 -0.00249 1.55139 D182 0.01342 -0.00018 0.00000 0.00334 0.00336 0.01678 D183 -3.12561 -0.00019 0.00000 -0.00201 -0.00201 -3.12763 D184 -2.02907 -0.00018 0.00000 -0.00622 -0.00619 -2.03527 D185 2.71365 -0.00059 0.00000 -0.00038 -0.00034 2.71331 D186 -0.42539 -0.00060 0.00000 -0.00574 -0.00572 -0.43110 D187 0.16167 -0.00033 0.00000 -0.01135 -0.01132 0.15035 D188 -0.94686 -0.00019 0.00000 -0.01817 -0.01810 -0.96497 D189 1.09443 0.00008 0.00000 -0.00308 -0.00311 1.09131 D190 -0.01411 0.00022 0.00000 -0.00991 -0.00989 -0.02400 D191 -2.04916 0.00009 0.00000 0.00109 0.00109 -2.04807 D192 3.12549 0.00023 0.00000 -0.00574 -0.00569 3.11980 D193 -0.16037 0.00017 0.00000 0.00653 0.00649 -0.15388 D194 0.95146 0.00010 0.00000 0.01469 0.01462 0.96608 D195 -1.10230 -0.00010 0.00000 0.00437 0.00440 -1.09790 D196 0.00953 -0.00017 0.00000 0.01253 0.01252 0.02206 D197 2.04328 -0.00019 0.00000 -0.00168 -0.00169 2.04159 D198 -3.12807 -0.00026 0.00000 0.00648 0.00643 -3.12164 Item Value Threshold Converged? Maximum Force 0.009177 0.000450 NO RMS Force 0.001197 0.000300 NO Maximum Displacement 0.040090 0.001800 NO RMS Displacement 0.005774 0.001200 NO Predicted change in Energy=-7.398275D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.957503 0.756401 1.423861 2 6 0 1.333750 1.358989 0.116040 3 6 0 1.365735 -1.348899 0.108683 4 6 0 0.971876 -0.763728 1.418091 5 1 0 1.698652 1.128910 2.185907 6 1 0 -0.049898 1.131049 1.756654 7 1 0 1.716540 -1.127093 2.181177 8 1 0 -0.029422 -1.159019 1.745629 9 6 0 2.261161 0.716235 -0.699636 10 1 0 2.857348 1.280865 -1.430611 11 6 0 2.274956 -0.680619 -0.704976 12 1 0 2.881050 -1.227203 -1.441469 13 1 0 1.204339 -2.433524 -0.001927 14 1 0 1.156794 2.442929 0.019821 15 6 0 -0.318396 -0.701077 -1.112527 16 1 0 0.048457 -1.337854 -1.919788 17 6 0 -0.324069 0.705820 -1.105882 18 1 0 0.034065 1.350576 -1.911292 19 6 0 -1.431078 1.133604 -0.210608 20 6 0 -1.417643 -1.147859 -0.219097 21 8 0 -2.054976 -0.012612 0.320703 22 8 0 -1.891082 2.205625 0.147297 23 8 0 -1.864416 -2.227514 0.132962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488311 0.000000 3 C 2.515678 2.708087 0.000000 4 C 1.520208 2.516390 1.487313 0.000000 5 H 1.126400 2.114341 3.250420 2.167907 0.000000 6 H 1.125153 2.158252 3.296963 2.179180 1.800468 7 H 2.167306 3.254523 2.113645 1.126436 2.256078 8 H 2.178621 3.294566 2.159192 1.125226 2.900810 9 C 2.492063 1.392318 2.391640 2.887441 2.968683 10 H 3.468787 2.172460 3.392638 3.981265 3.800641 11 C 2.886634 2.391639 1.391158 2.492456 3.458862 12 H 3.980557 3.392397 2.171165 3.469415 4.484104 13 H 3.502774 3.796554 1.102133 2.204248 4.209739 14 H 2.203503 1.102497 3.798620 3.503143 2.590789 15 C 3.191462 2.912531 2.178836 2.841260 4.277500 16 H 4.048735 3.615182 2.418685 3.510521 5.066044 17 C 2.836298 2.160576 2.924461 3.195229 3.886680 18 H 3.511272 2.408180 3.625025 4.053957 4.427982 19 C 2.918748 2.793165 3.753255 3.467956 3.941892 20 C 3.459312 3.737215 2.809814 2.921942 4.547419 21 O 3.298995 3.661508 3.678570 3.306095 4.344166 22 O 3.441556 3.334264 4.821099 4.316076 4.266314 23 O 4.305043 4.805368 3.347601 3.440753 5.308071 6 7 8 9 10 6 H 0.000000 7 H 2.898228 0.000000 8 H 2.290186 1.799751 0.000000 9 C 3.398003 3.463171 3.839618 0.000000 10 H 4.316617 4.488287 4.937102 1.099350 0.000000 11 C 3.840144 2.973389 3.397718 1.396932 2.170978 12 H 4.937590 3.806530 4.316606 2.170606 2.508203 13 H 4.167961 2.595199 2.490076 3.394798 4.309323 14 H 2.488720 4.210681 4.166480 2.172261 2.519133 15 C 3.414817 3.894989 2.908999 2.972098 3.756944 16 H 4.429603 4.432249 3.670603 3.256395 3.871286 17 C 2.906906 4.281170 3.419877 2.616974 3.249236 18 H 3.675469 5.071279 4.435670 2.613514 2.864759 19 C 2.403703 4.553996 3.323797 3.747795 4.461019 20 C 3.311759 3.947766 2.405709 4.152031 5.063795 21 O 2.718502 4.350605 2.729017 4.494590 5.373184 22 O 2.671087 5.315884 4.164286 4.491849 5.088474 23 O 4.148349 4.269585 2.666380 5.136075 6.086751 11 12 13 14 15 11 C 0.000000 12 H 1.099330 0.000000 13 H 2.170985 2.517708 0.000000 14 H 3.395905 4.310255 4.876734 0.000000 15 C 2.625261 3.259060 2.559985 3.652831 0.000000 16 H 2.620119 2.874825 2.492939 4.391448 1.091667 17 C 2.972855 3.757923 3.661998 2.545135 1.406925 18 H 3.256155 3.869238 4.397116 2.486555 2.229694 19 C 4.155778 5.067827 4.439974 2.909384 2.327568 20 C 3.753623 4.469816 2.928291 4.424768 1.485320 21 O 4.499618 5.380040 4.072841 4.054094 2.354536 22 O 5.139324 6.089477 5.579033 3.059757 3.536865 23 O 4.497714 5.098912 3.078618 5.563592 2.504282 16 17 18 19 20 16 H 0.000000 17 C 2.231103 0.000000 18 H 2.688482 1.092087 0.000000 19 C 3.349391 1.486601 2.255226 0.000000 20 C 2.253419 2.327750 3.348605 2.281518 0.000000 21 O 3.346714 2.355277 3.347263 1.409024 1.409384 22 O 4.537720 2.505076 2.945350 1.220218 3.406501 23 O 2.943529 3.537210 4.537172 3.406308 1.220330 21 22 23 21 O 0.000000 22 O 2.231033 0.000000 23 O 2.230998 4.433242 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 -0.938408 -0.757171 1.442182 2 6 0 -1.343622 -1.356994 0.141765 3 6 0 -1.370163 1.350961 0.139108 4 6 0 -0.949760 0.762991 1.438975 5 1 0 -1.663954 -1.129335 2.219263 6 1 0 0.075065 -1.134375 1.752921 7 1 0 -1.677279 1.126703 2.218263 8 1 0 0.059089 1.155745 1.745732 9 6 0 -2.286836 -0.711110 -0.653050 10 1 0 -2.899596 -1.273409 -1.372018 11 6 0 -2.297857 0.685775 -0.656022 12 1 0 -2.918344 1.234715 -1.378647 13 1 0 -1.208914 2.435424 0.026701 14 1 0 -1.170991 -2.441144 0.040196 15 6 0 0.286280 0.701583 -1.118600 16 1 0 -0.096338 1.340337 -1.916931 17 6 0 0.289187 -0.705332 -1.114165 18 1 0 -0.087322 -1.348127 -1.912732 19 6 0 1.414095 -1.136733 -0.243270 20 6 0 1.405196 1.144763 -0.248086 21 8 0 2.051515 0.007399 0.276353 22 8 0 1.879391 -2.210233 0.103180 23 8 0 1.861583 2.222968 0.095995 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2189258 0.8925885 0.6835750 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 471.5418384758 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) = -0.502056911043E-01 A.U. after 14 cycles Convg = 0.5826D-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 -0.000410674 0.000905723 0.001501212 2 6 0.001110740 0.002452490 0.000802685 3 6 -0.000164011 -0.002239827 -0.000025644 4 6 -0.000301637 -0.000686870 0.002039016 5 1 -0.000042285 0.000120134 0.000196205 6 1 0.000635940 -0.000066118 -0.000411422 7 1 0.000030139 -0.000194411 0.000225058 8 1 0.000636144 -0.000052637 -0.000630049 9 6 0.002117547 0.001106426 0.000037332 10 1 -0.000328872 0.000082992 -0.000363738 11 6 0.002490177 -0.000935348 -0.000058321 12 1 -0.000273996 -0.000110335 -0.000410330 13 1 0.000441107 -0.000305338 0.000210943 14 1 0.000432778 0.000189566 0.000061735 15 6 0.000208745 -0.001123564 -0.001134643 16 1 -0.000823339 -0.000508919 -0.000552591 17 6 -0.000454414 0.000826084 -0.001479747 18 1 -0.001149149 0.000576613 -0.000617995 19 6 -0.001087681 -0.000411117 0.000046981 20 6 -0.001140027 0.000182626 0.000130437 21 8 -0.002052202 0.000087313 0.000992472 22 8 0.000059792 0.001120488 -0.000279273 23 8 0.000065178 -0.001015971 -0.000280325 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490177 RMS 0.000897561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002149942 RMS 0.000314454 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 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04104 -0.00702 0.00704 0.01348 0.01390 Eigenvalues --- 0.01659 0.02021 0.02120 0.02454 0.02546 Eigenvalues --- 0.02671 0.02916 0.03039 0.03111 0.03267 Eigenvalues --- 0.03301 0.03377 0.03596 0.03671 0.04026 Eigenvalues --- 0.04033 0.04064 0.04554 0.04949 0.05138 Eigenvalues --- 0.05305 0.05867 0.06580 0.06919 0.07386 Eigenvalues --- 0.07443 0.08104 0.08121 0.08424 0.09361 Eigenvalues --- 0.09387 0.11404 0.12373 0.13280 0.13661 Eigenvalues --- 0.14723 0.16015 0.17158 0.21713 0.24582 Eigenvalues --- 0.25588 0.27178 0.28612 0.28862 0.29435 Eigenvalues --- 0.29909 0.30762 0.32158 0.34790 0.35439 Eigenvalues --- 0.35795 0.36560 0.36855 0.37312 0.40008 Eigenvalues --- 0.49283 0.90124 0.91137 Eigenvectors required to have negative eigenvalues: R7 R13 R32 R8 R31 1 -0.37005 -0.30853 -0.24512 -0.23870 -0.19998 R14 R9 R15 R26 D161 1 -0.19068 -0.18179 -0.14667 -0.14415 0.13344 RFO step: Lambda0=3.844630841D-05 Lambda=-7.33770905D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.553 Iteration 1 RMS(Cart)= 0.01218102 RMS(Int)= 0.00029393 Iteration 2 RMS(Cart)= 0.00019612 RMS(Int)= 0.00018903 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00018903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81250 0.00137 0.00000 0.01712 0.01700 2.82950 R2 2.87278 0.00179 0.00000 0.02055 0.02023 2.89300 R3 2.12859 0.00014 0.00000 0.00327 0.00327 2.13186 R4 2.12623 -0.00015 0.00000 -0.00215 -0.00217 2.12406 R5 2.63110 0.00120 0.00000 0.01621 0.01622 2.64732 R6 2.08342 -0.00021 0.00000 0.00005 0.00017 2.08359 R7 4.08290 0.00054 0.00000 0.02622 0.02630 4.10919 R8 4.55080 0.00048 0.00000 0.09518 0.09503 4.64583 R9 5.27832 0.00071 0.00000 0.02015 0.02019 5.29851 R10 2.81061 0.00150 0.00000 0.02018 0.02016 2.83078 R11 2.62891 0.00141 0.00000 0.01967 0.02006 2.64897 R12 2.08273 -0.00008 0.00000 0.00032 0.00066 2.08339 R13 4.11740 0.00027 0.00000 -0.03939 -0.03960 4.07780 R14 4.57065 0.00028 0.00000 0.04016 0.03989 4.61054 R15 5.30978 0.00054 0.00000 -0.01885 -0.01884 5.29093 R16 2.12866 0.00024 0.00000 0.00337 0.00337 2.13202 R17 2.12637 -0.00018 0.00000 -0.00233 -0.00224 2.12413 R18 4.54234 0.00023 0.00000 0.01742 0.01748 4.55982 R19 5.13722 0.00058 0.00000 -0.03372 -0.03390 5.10333 R20 5.04762 0.00031 0.00000 0.02966 0.02978 5.07740 R21 4.54613 0.00021 0.00000 0.00700 0.00708 4.55321 R22 5.15709 0.00055 0.00000 -0.03689 -0.03690 5.12019 R23 5.03873 0.00031 0.00000 0.02842 0.02852 5.06725 R24 2.07747 0.00011 0.00000 0.00071 0.00071 2.07818 R25 2.63982 0.00215 0.00000 0.00907 0.00934 2.64916 R26 4.94536 0.00068 0.00000 0.07105 0.07121 5.01657 R27 4.93883 0.00069 0.00000 0.16485 0.16489 5.10371 R28 2.07743 0.00018 0.00000 0.00081 0.00081 2.07824 R29 4.96102 0.00066 0.00000 0.04955 0.04952 5.01055 R30 4.95131 0.00063 0.00000 0.14346 0.14356 5.09487 R31 4.83767 0.00043 0.00000 -0.00217 -0.00245 4.83522 R32 4.80961 0.00054 0.00000 0.04829 0.04821 4.85782 R33 2.06295 0.00018 0.00000 0.00253 0.00288 2.06583 R34 2.65870 0.00181 0.00000 0.01763 0.01752 2.67622 R35 2.80685 0.00095 0.00000 0.01129 0.01112 2.81797 R36 2.06375 0.00009 0.00000 0.00153 0.00183 2.06557 R37 2.80927 0.00089 0.00000 0.00694 0.00669 2.81596 R38 2.66267 0.00099 0.00000 0.00649 0.00664 2.66931 R39 2.30588 0.00063 0.00000 0.00166 0.00157 2.30745 R40 2.66335 0.00104 0.00000 0.00624 0.00634 2.66969 R41 2.30609 0.00055 0.00000 0.00124 0.00120 2.30729 A1 1.98137 0.00008 0.00000 -0.00338 -0.00349 1.97787 A2 1.86947 0.00003 0.00000 -0.00055 -0.00052 1.86895 A3 1.92990 -0.00009 0.00000 0.00834 0.00834 1.93824 A4 1.90396 0.00002 0.00000 -0.00387 -0.00388 1.90008 A5 1.92042 -0.00008 0.00000 0.00441 0.00447 1.92489 A6 1.85344 0.00004 0.00000 -0.00551 -0.00551 1.84793 A7 2.09010 0.00010 0.00000 -0.00652 -0.00639 2.08371 A8 2.01992 0.00013 0.00000 0.00127 0.00120 2.02113 A9 1.75238 -0.00012 0.00000 -0.00739 -0.00728 1.74511 A10 2.21669 -0.00017 0.00000 -0.01929 -0.01935 2.19734 A11 1.38966 -0.00024 0.00000 -0.00937 -0.00931 1.38035 A12 2.10558 -0.00014 0.00000 -0.00468 -0.00510 2.10048 A13 2.15744 -0.00009 0.00000 0.01653 0.01640 2.17385 A14 1.41349 -0.00003 0.00000 0.00853 0.00886 1.42234 A15 1.48093 0.00016 0.00000 0.01769 0.01767 1.49860 A16 0.88543 0.00005 0.00000 -0.01326 -0.01330 0.87213 A17 2.09323 0.00003 0.00000 -0.01234 -0.01260 2.08063 A18 2.02280 0.00012 0.00000 -0.00462 -0.00503 2.01777 A19 1.74343 -0.00006 0.00000 0.00704 0.00713 1.75056 A20 2.20474 -0.00006 0.00000 0.00174 0.00145 2.20619 A21 1.38191 -0.00019 0.00000 0.00029 0.00029 1.38220 A22 2.10570 -0.00011 0.00000 -0.00516 -0.00645 2.09924 A23 2.14697 -0.00001 0.00000 0.03577 0.03573 2.18271 A24 1.41068 0.00000 0.00000 0.01107 0.01140 1.42209 A25 1.48433 0.00016 0.00000 0.01981 0.01980 1.50413 A26 0.87933 0.00013 0.00000 -0.00258 -0.00280 0.87654 A27 1.98151 0.00003 0.00000 -0.00392 -0.00397 1.97754 A28 1.90312 0.00003 0.00000 -0.00251 -0.00253 1.90059 A29 1.91959 0.00002 0.00000 0.01231 0.01227 1.93186 A30 1.86965 0.00007 0.00000 0.00117 0.00122 1.87087 A31 1.93232 -0.00018 0.00000 -0.00319 -0.00318 1.92914 A32 1.85226 0.00004 0.00000 -0.00431 -0.00427 1.84798 A33 1.84705 0.00020 0.00000 -0.00977 -0.00979 1.83726 A34 1.94342 0.00020 0.00000 -0.01009 -0.01017 1.93325 A35 2.18085 0.00015 0.00000 -0.01202 -0.01205 2.16880 A36 0.85341 0.00028 0.00000 0.00418 0.00415 0.85756 A37 1.84849 0.00023 0.00000 -0.00832 -0.00834 1.84016 A38 1.94005 0.00020 0.00000 -0.01369 -0.01383 1.92622 A39 2.18600 0.00020 0.00000 -0.00732 -0.00735 2.17865 A40 0.85229 0.00028 0.00000 0.00462 0.00457 0.85686 A41 2.11024 -0.00008 0.00000 -0.00289 -0.00298 2.10727 A42 2.06058 0.00000 0.00000 -0.00059 -0.00085 2.05973 A43 2.10096 0.00007 0.00000 -0.00028 -0.00025 2.10071 A44 2.02034 -0.00010 0.00000 -0.00302 -0.00315 2.01719 A45 1.60000 -0.00005 0.00000 0.00677 0.00678 1.60678 A46 1.57598 -0.00004 0.00000 -0.00554 -0.00553 1.57045 A47 1.82280 0.00001 0.00000 -0.01258 -0.01251 1.81029 A48 2.06197 -0.00007 0.00000 -0.00346 -0.00375 2.05822 A49 2.10986 -0.00007 0.00000 -0.00289 -0.00305 2.10681 A50 2.10038 0.00011 0.00000 0.00204 0.00206 2.10244 A51 1.56943 -0.00003 0.00000 0.00721 0.00710 1.57653 A52 1.81750 0.00005 0.00000 0.00179 0.00158 1.81908 A53 2.02278 -0.00009 0.00000 -0.00465 -0.00480 2.01798 A54 1.60397 -0.00006 0.00000 0.00288 0.00295 1.60692 A55 1.87317 0.00017 0.00000 0.00429 0.00414 1.87731 A56 0.86365 0.00014 0.00000 -0.00204 -0.00226 0.86139 A57 1.56625 0.00004 0.00000 0.00095 0.00108 1.56733 A58 2.26535 0.00010 0.00000 -0.00021 -0.00036 2.26499 A59 1.29342 -0.00009 0.00000 0.02939 0.02979 1.32321 A60 2.31458 0.00010 0.00000 0.00351 0.00337 2.31795 A61 1.54649 -0.00002 0.00000 0.00752 0.00763 1.55412 A62 2.19956 0.00021 0.00000 0.00043 -0.00047 2.19909 A63 2.11536 -0.00007 0.00000 -0.01988 -0.02041 2.09495 A64 1.87022 -0.00015 0.00000 -0.00517 -0.00531 1.86491 A65 1.87746 0.00013 0.00000 -0.00350 -0.00359 1.87388 A66 0.86826 0.00005 0.00000 -0.00940 -0.00938 0.85888 A67 1.57153 0.00003 0.00000 -0.00262 -0.00268 1.56885 A68 2.26659 0.00004 0.00000 -0.00975 -0.00974 2.25684 A69 2.32163 0.00002 0.00000 -0.00904 -0.00908 2.31255 A70 1.29993 -0.00010 0.00000 0.02877 0.02917 1.32910 A71 1.54130 0.00000 0.00000 0.00368 0.00372 1.54502 A72 2.19638 0.00026 0.00000 0.00765 0.00713 2.20352 A73 1.86879 -0.00012 0.00000 -0.00241 -0.00251 1.86628 A74 2.11583 -0.00013 0.00000 -0.02330 -0.02347 2.09236 A75 0.84410 0.00012 0.00000 0.00208 0.00204 0.84614 A76 2.04861 0.00017 0.00000 -0.01524 -0.01541 2.03320 A77 1.84208 -0.00033 0.00000 -0.00148 -0.00141 1.84067 A78 1.63553 0.00011 0.00000 0.00723 0.00724 1.64277 A79 1.89940 0.00015 0.00000 0.00580 0.00582 1.90522 A80 2.36055 -0.00037 0.00000 -0.01311 -0.01327 2.34728 A81 2.02323 0.00022 0.00000 0.00730 0.00743 2.03066 A82 0.84032 0.00013 0.00000 0.00460 0.00460 0.84491 A83 2.04981 0.00014 0.00000 -0.01720 -0.01724 2.03257 A84 1.83973 -0.00028 0.00000 0.00799 0.00807 1.84781 A85 1.63642 0.00008 0.00000 0.00060 0.00055 1.63697 A86 1.89944 0.00013 0.00000 0.00563 0.00554 1.90497 A87 2.36115 -0.00034 0.00000 -0.01322 -0.01328 2.34787 A88 2.02260 0.00022 0.00000 0.00758 0.00771 2.03031 A89 0.86778 0.00023 0.00000 0.01758 0.01768 0.88547 A90 1.77996 0.00007 0.00000 0.02647 0.02649 1.80646 A91 1.78234 0.00006 0.00000 0.02600 0.02593 1.80827 A92 1.88662 -0.00001 0.00000 -0.00492 -0.00561 1.88101 D1 -0.57452 0.00015 0.00000 -0.01548 -0.01543 -0.58995 D2 2.95102 -0.00006 0.00000 0.01243 0.01247 2.96350 D3 1.14892 -0.00015 0.00000 -0.00010 0.00004 1.14896 D4 1.23420 -0.00002 0.00000 0.01107 0.01083 1.24503 D5 1.57094 -0.00008 0.00000 -0.00254 -0.00253 1.56841 D6 1.52825 0.00024 0.00000 -0.02277 -0.02275 1.50549 D7 -1.22940 0.00004 0.00000 0.00514 0.00515 -1.22425 D8 -3.03150 -0.00005 0.00000 -0.00739 -0.00728 -3.03878 D9 -2.94623 0.00007 0.00000 0.00378 0.00351 -2.94272 D10 -2.60949 0.00002 0.00000 -0.00983 -0.00985 -2.61934 D11 -2.74267 0.00027 0.00000 -0.02530 -0.02527 -2.76794 D12 0.78287 0.00006 0.00000 0.00260 0.00263 0.78551 D13 -1.01923 -0.00003 0.00000 -0.00992 -0.00980 -1.02903 D14 -0.93395 0.00010 0.00000 0.00125 0.00099 -0.93296 D15 -0.59721 0.00004 0.00000 -0.01236 -0.01237 -0.60958 D16 0.00509 -0.00004 0.00000 -0.01185 -0.01193 -0.00683 D17 2.08799 0.00008 0.00000 -0.01463 -0.01465 2.07334 D18 -2.17083 0.00016 0.00000 -0.01434 -0.01436 -2.18519 D19 -2.07807 -0.00015 0.00000 -0.00630 -0.00638 -2.08446 D20 0.00483 -0.00002 0.00000 -0.00908 -0.00911 -0.00428 D21 2.02918 0.00005 0.00000 -0.00879 -0.00881 2.02037 D22 2.17837 -0.00017 0.00000 0.00007 -0.00002 2.17835 D23 -2.02191 -0.00004 0.00000 -0.00270 -0.00274 -2.02465 D24 0.00244 0.00004 0.00000 -0.00241 -0.00245 -0.00001 D25 0.73164 0.00003 0.00000 0.01228 0.01223 0.74388 D26 1.29754 0.00023 0.00000 0.01547 0.01538 1.31292 D27 0.35529 -0.00022 0.00000 0.01592 0.01586 0.37115 D28 -1.47101 0.00005 0.00000 0.00736 0.00732 -1.46369 D29 -0.90511 0.00026 0.00000 0.01055 0.01047 -0.89464 D30 -1.84736 -0.00019 0.00000 0.01100 0.01095 -1.83641 D31 2.75393 0.00005 0.00000 0.01277 0.01273 2.76666 D32 -2.96335 0.00025 0.00000 0.01595 0.01587 -2.94748 D33 2.37758 -0.00020 0.00000 0.01641 0.01635 2.39393 D34 -2.70310 -0.00032 0.00000 -0.00705 -0.00705 -2.71015 D35 0.59959 -0.00019 0.00000 0.01932 0.01930 0.61889 D36 0.03548 -0.00004 0.00000 -0.03506 -0.03487 0.00061 D37 -2.94501 0.00009 0.00000 -0.00869 -0.00852 -2.95353 D38 1.87811 -0.00001 0.00000 -0.00031 -0.00023 1.87788 D39 -1.10239 0.00012 0.00000 0.02606 0.02612 -1.07627 D40 -1.06510 0.00005 0.00000 -0.00264 -0.00278 -1.06788 D41 0.33602 -0.00009 0.00000 0.00292 0.00285 0.33887 D42 -0.66042 0.00006 0.00000 0.01858 0.01822 -0.64221 D43 1.62457 0.00019 0.00000 0.01491 0.01477 1.63934 D44 2.41213 -0.00014 0.00000 -0.00853 -0.00861 2.40353 D45 1.41569 0.00001 0.00000 0.00713 0.00676 1.42245 D46 -2.58250 0.00014 0.00000 0.00347 0.00332 -2.57918 D47 -1.71242 -0.00023 0.00000 0.00423 0.00433 -1.70810 D48 -2.70887 -0.00008 0.00000 0.01990 0.01970 -2.68917 D49 -0.42388 0.00005 0.00000 0.01623 0.01625 -0.40762 D50 3.12983 -0.00007 0.00000 0.00781 0.00777 3.13760 D51 2.13338 0.00008 0.00000 0.02347 0.02314 2.15653 D52 -1.86481 0.00021 0.00000 0.01981 0.01970 -1.84511 D53 0.56470 -0.00009 0.00000 0.03789 0.03767 0.60237 D54 -1.53722 -0.00019 0.00000 0.04263 0.04242 -1.49480 D55 2.73375 -0.00018 0.00000 0.04875 0.04845 2.78220 D56 -2.94376 -0.00002 0.00000 -0.02641 -0.02635 -2.97011 D57 1.23751 -0.00011 0.00000 -0.02167 -0.02160 1.21591 D58 -0.77471 -0.00011 0.00000 -0.01555 -0.01557 -0.79028 D59 -1.14742 0.00013 0.00000 -0.00223 -0.00231 -1.14973 D60 3.03385 0.00003 0.00000 0.00251 0.00244 3.03629 D61 1.02163 0.00004 0.00000 0.00863 0.00847 1.03010 D62 -1.23555 0.00005 0.00000 -0.01389 -0.01388 -1.24943 D63 2.94571 -0.00005 0.00000 -0.00915 -0.00913 2.93658 D64 0.93350 -0.00005 0.00000 -0.00303 -0.00310 0.93040 D65 -1.56469 0.00003 0.00000 -0.00217 -0.00210 -1.56679 D66 2.61658 -0.00007 0.00000 0.00258 0.00265 2.61923 D67 0.60436 -0.00007 0.00000 0.00869 0.00868 0.61304 D68 -0.59050 0.00011 0.00000 -0.03779 -0.03745 -0.62795 D69 2.70925 0.00028 0.00000 -0.00718 -0.00695 2.70230 D70 2.93555 -0.00001 0.00000 0.02958 0.02939 2.96493 D71 -0.04789 0.00016 0.00000 0.06019 0.05989 0.01200 D72 1.09627 -0.00013 0.00000 -0.02285 -0.02309 1.07318 D73 -1.88716 0.00003 0.00000 0.00776 0.00741 -1.87976 D74 1.07208 -0.00009 0.00000 0.00533 0.00541 1.07749 D75 -0.34029 0.00010 0.00000 -0.00249 -0.00247 -0.34276 D76 0.66242 -0.00003 0.00000 -0.00810 -0.00792 0.65451 D77 -1.62050 -0.00018 0.00000 -0.01205 -0.01200 -1.63250 D78 -2.41360 0.00019 0.00000 0.00717 0.00732 -2.40628 D79 -1.41089 0.00006 0.00000 0.00156 0.00188 -1.40901 D80 2.58937 -0.00009 0.00000 -0.00239 -0.00221 2.58717 D81 1.71179 0.00021 0.00000 -0.01251 -0.01276 1.69903 D82 2.71450 0.00008 0.00000 -0.01811 -0.01821 2.69629 D83 0.43158 -0.00007 0.00000 -0.02206 -0.02230 0.40929 D84 -3.13701 0.00009 0.00000 -0.01452 -0.01442 3.13175 D85 -2.13430 -0.00004 0.00000 -0.02012 -0.01987 -2.15417 D86 1.86597 -0.00019 0.00000 -0.02407 -0.02396 1.84201 D87 1.45916 -0.00008 0.00000 -0.00312 -0.00311 1.45605 D88 0.89469 -0.00030 0.00000 -0.00745 -0.00738 0.88731 D89 1.83343 0.00014 0.00000 -0.00964 -0.00966 1.82377 D90 -0.74483 0.00001 0.00000 -0.00478 -0.00469 -0.74952 D91 -1.30930 -0.00022 0.00000 -0.00912 -0.00897 -1.31827 D92 -0.37056 0.00023 0.00000 -0.01130 -0.01124 -0.38180 D93 -2.76789 -0.00001 0.00000 -0.00214 -0.00216 -2.77005 D94 2.95083 -0.00024 0.00000 -0.00647 -0.00644 2.94439 D95 -2.39362 0.00021 0.00000 -0.00865 -0.00871 -2.40233 D96 -0.46222 -0.00016 0.00000 -0.00546 -0.00536 -0.46758 D97 -0.06050 -0.00010 0.00000 -0.00877 -0.00883 -0.06933 D98 0.94774 -0.00019 0.00000 -0.00709 -0.00701 0.94072 D99 0.32982 -0.00019 0.00000 -0.01720 -0.01728 0.31254 D100 3.01383 -0.00015 0.00000 -0.01528 -0.01517 2.99866 D101 2.39592 -0.00015 0.00000 -0.02540 -0.02543 2.37048 D102 0.46741 0.00019 0.00000 0.00656 0.00655 0.47395 D103 0.06948 0.00014 0.00000 0.01826 0.01839 0.08787 D104 -0.94451 0.00025 0.00000 0.00986 0.00974 -0.93477 D105 -0.32063 0.00026 0.00000 0.02653 0.02669 -0.29394 D106 -3.02012 0.00015 0.00000 0.00903 0.00885 -3.01127 D107 -2.39625 0.00016 0.00000 0.02571 0.02580 -2.37045 D108 -0.00466 0.00006 0.00000 0.00865 0.00858 0.00392 D109 2.97967 -0.00013 0.00000 -0.02225 -0.02232 2.95735 D110 0.87917 -0.00005 0.00000 -0.02221 -0.02206 0.85711 D111 1.22072 -0.00012 0.00000 -0.02766 -0.02769 1.19303 D112 -2.98604 0.00020 0.00000 0.03513 0.03509 -2.95096 D113 -0.00172 0.00002 0.00000 0.00423 0.00419 0.00247 D114 -2.10221 0.00010 0.00000 0.00426 0.00444 -2.09777 D115 -1.76067 0.00002 0.00000 -0.00118 -0.00119 -1.76185 D116 -0.88384 0.00008 0.00000 0.02758 0.02744 -0.85640 D117 2.10049 -0.00010 0.00000 -0.00331 -0.00346 2.09702 D118 -0.00001 -0.00002 0.00000 -0.00328 -0.00321 -0.00322 D119 0.34154 -0.00010 0.00000 -0.00872 -0.00884 0.33270 D120 -1.22829 0.00017 0.00000 0.03516 0.03518 -1.19311 D121 1.75604 -0.00001 0.00000 0.00426 0.00428 1.76031 D122 -0.34446 0.00007 0.00000 0.00429 0.00453 -0.33993 D123 -0.00291 -0.00001 0.00000 -0.00115 -0.00110 -0.00401 D124 -1.43772 -0.00004 0.00000 0.00299 0.00299 -1.43473 D125 2.17000 0.00006 0.00000 0.00153 0.00146 2.17146 D126 -2.14921 -0.00006 0.00000 -0.00747 -0.00759 -2.15680 D127 2.67548 -0.00006 0.00000 0.00758 0.00754 2.68302 D128 0.00002 0.00004 0.00000 0.00612 0.00601 0.00603 D129 1.96399 -0.00008 0.00000 -0.00288 -0.00304 1.96095 D130 1.02745 0.00022 0.00000 0.00137 0.00172 1.02918 D131 -2.67815 0.00013 0.00000 -0.00319 -0.00318 -2.68133 D132 0.00002 0.00004 0.00000 0.00610 0.00601 0.00603 D133 -1.96071 0.00017 0.00000 0.01228 0.01230 -1.94840 D134 1.43877 0.00004 0.00000 -0.00826 -0.00814 1.43063 D135 -2.16625 -0.00005 0.00000 0.00103 0.00106 -2.16520 D136 2.15621 0.00008 0.00000 0.00721 0.00735 2.16355 D137 -1.03855 -0.00015 0.00000 0.00959 0.00960 -1.02896 D138 -0.00389 0.00001 0.00000 -0.00155 -0.00156 -0.00545 D139 0.47347 0.00021 0.00000 -0.00803 -0.00807 0.46540 D140 -0.01487 0.00006 0.00000 0.00222 0.00215 -0.01272 D141 1.78043 0.00021 0.00000 0.05017 0.05037 1.83080 D142 -1.83257 0.00018 0.00000 0.00429 0.00424 -1.82833 D143 -0.47736 -0.00022 0.00000 0.00322 0.00333 -0.47403 D144 -0.00001 -0.00002 0.00000 -0.00326 -0.00318 -0.00319 D145 -0.48834 -0.00017 0.00000 0.00699 0.00704 -0.48130 D146 1.30696 -0.00001 0.00000 0.05494 0.05526 1.36222 D147 -2.30605 -0.00005 0.00000 0.00906 0.00913 -2.29692 D148 0.00264 -0.00002 0.00000 -0.00568 -0.00565 -0.00301 D149 0.47999 0.00018 0.00000 -0.01216 -0.01216 0.46783 D150 -0.00834 0.00003 0.00000 -0.00191 -0.00194 -0.01028 D151 1.78696 0.00019 0.00000 0.04603 0.04628 1.83324 D152 -1.82605 0.00015 0.00000 0.00015 0.00015 -1.82590 D153 -1.77871 -0.00019 0.00000 -0.05803 -0.05818 -1.83689 D154 -1.30135 0.00000 0.00000 -0.06451 -0.06469 -1.36604 D155 -1.78969 -0.00014 0.00000 -0.05426 -0.05447 -1.84416 D156 0.00561 0.00001 0.00000 -0.00631 -0.00625 -0.00064 D157 2.67579 -0.00002 0.00000 -0.05219 -0.05238 2.62341 D158 1.82556 -0.00013 0.00000 0.00198 0.00195 1.82751 D159 2.30291 0.00006 0.00000 -0.00450 -0.00456 2.29836 D160 1.81458 -0.00008 0.00000 0.00575 0.00566 1.82024 D161 -2.67331 0.00007 0.00000 0.05369 0.05388 -2.61943 D162 -0.00313 0.00004 0.00000 0.00781 0.00775 0.00462 D163 0.27071 -0.00002 0.00000 -0.01519 -0.01523 0.25548 D164 1.81297 -0.00004 0.00000 -0.03535 -0.03539 1.77758 D165 -1.32594 0.00001 0.00000 -0.02942 -0.02926 -1.35520 D166 0.79426 0.00008 0.00000 -0.00607 -0.00626 0.78800 D167 2.33652 0.00006 0.00000 -0.02623 -0.02642 2.31010 D168 -0.80239 0.00011 0.00000 -0.02030 -0.02030 -0.82268 D169 2.02350 -0.00002 0.00000 0.03871 0.03819 2.06169 D170 -2.71742 -0.00004 0.00000 0.01854 0.01804 -2.69939 D171 0.42685 0.00001 0.00000 0.02448 0.02416 0.45101 D172 -1.55377 0.00001 0.00000 -0.01154 -0.01157 -1.56534 D173 -0.01151 -0.00001 0.00000 -0.03171 -0.03173 -0.04324 D174 3.13277 0.00004 0.00000 -0.02578 -0.02561 3.10716 D175 -0.27983 0.00000 0.00000 0.00931 0.00944 -0.27039 D176 -1.81444 -0.00001 0.00000 0.02981 0.02991 -1.78453 D177 1.32434 -0.00004 0.00000 0.02455 0.02446 1.34880 D178 -0.80176 -0.00003 0.00000 0.00697 0.00712 -0.79464 D179 -2.33637 -0.00004 0.00000 0.02747 0.02759 -2.30879 D180 0.80240 -0.00007 0.00000 0.02221 0.02214 0.82454 D181 1.55139 -0.00004 0.00000 -0.00193 -0.00183 1.54956 D182 0.01678 -0.00005 0.00000 0.01857 0.01863 0.03542 D183 -3.12763 -0.00008 0.00000 0.01331 0.01319 -3.11444 D184 -2.03527 0.00006 0.00000 -0.03549 -0.03494 -2.07020 D185 2.71331 0.00004 0.00000 -0.01499 -0.01447 2.69884 D186 -0.43110 0.00002 0.00000 -0.02024 -0.01991 -0.45102 D187 0.15035 -0.00016 0.00000 -0.02260 -0.02271 0.12764 D188 -0.96497 -0.00005 0.00000 -0.04413 -0.04381 -1.00878 D189 1.09131 -0.00006 0.00000 -0.01692 -0.01732 1.07400 D190 -0.02400 0.00005 0.00000 -0.03844 -0.03842 -0.06243 D191 -2.04807 -0.00004 0.00000 -0.01276 -0.01294 -2.06102 D192 3.11980 0.00007 0.00000 -0.03429 -0.03405 3.08574 D193 -0.15388 0.00012 0.00000 0.01121 0.01120 -0.14268 D194 0.96608 0.00001 0.00000 0.03594 0.03557 1.00165 D195 -1.09790 0.00009 0.00000 0.01857 0.01890 -1.07900 D196 0.02206 -0.00003 0.00000 0.04329 0.04327 0.06533 D197 2.04159 0.00004 0.00000 0.01389 0.01399 2.05558 D198 -3.12164 -0.00007 0.00000 0.03862 0.03836 -3.08327 Item Value Threshold Converged? Maximum Force 0.002150 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.099822 0.001800 NO RMS Displacement 0.012171 0.001200 NO Predicted change in Energy=-1.267665D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.951943 0.764372 1.427353 2 6 0 1.339547 1.368121 0.113132 3 6 0 1.352784 -1.348168 0.093676 4 6 0 0.964354 -0.766462 1.418325 5 1 0 1.695568 1.130710 2.192534 6 1 0 -0.050281 1.144004 1.766193 7 1 0 1.717084 -1.130217 2.175923 8 1 0 -0.028922 -1.173594 1.751665 9 6 0 2.290460 0.721276 -0.686789 10 1 0 2.887156 1.285598 -1.418154 11 6 0 2.299598 -0.680543 -0.695494 12 1 0 2.904768 -1.229577 -1.431562 13 1 0 1.212660 -2.436954 -0.008175 14 1 0 1.177579 2.454565 0.017698 15 6 0 -0.318641 -0.710225 -1.112897 16 1 0 0.002913 -1.350356 -1.938669 17 6 0 -0.329705 0.705928 -1.113046 18 1 0 -0.018759 1.354657 -1.935986 19 6 0 -1.435605 1.131330 -0.209422 20 6 0 -1.423193 -1.151055 -0.213273 21 8 0 -2.040082 -0.014015 0.354548 22 8 0 -1.896039 2.209994 0.130348 23 8 0 -1.873941 -2.235390 0.121084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497306 0.000000 3 C 2.530256 2.716391 0.000000 4 C 1.530911 2.529968 1.497983 0.000000 5 H 1.128133 2.122975 3.266120 2.175622 0.000000 6 H 1.124004 2.171280 3.313129 2.190976 1.797201 7 H 2.176066 3.261798 2.125081 1.128217 2.261090 8 H 2.196131 3.319309 2.165298 1.124043 2.911709 9 C 2.502615 1.400899 2.402283 2.898866 2.968507 10 H 3.480465 2.178702 3.402449 3.994212 3.805383 11 C 2.900075 2.402623 1.401774 2.501697 3.462108 12 H 3.995342 3.403532 2.179236 3.478726 4.490789 13 H 3.518125 3.809122 1.102480 2.210679 4.219543 14 H 2.212417 1.102589 3.807525 3.518839 2.598233 15 C 3.200264 2.927841 2.157881 2.838366 4.286251 16 H 4.086911 3.658770 2.439792 3.540439 5.107603 17 C 2.845991 2.174492 2.916550 3.201619 3.899876 18 H 3.550035 2.458467 3.647729 4.088650 4.475907 19 C 2.917889 2.803851 3.743647 3.465686 3.946345 20 C 3.464359 3.753068 2.799842 2.917259 4.552035 21 O 3.272462 3.659299 3.655073 3.274819 4.317831 22 O 3.447179 3.343361 4.818373 4.324352 4.279848 23 O 4.323255 4.828236 3.346590 3.449131 5.325686 6 7 8 9 10 6 H 0.000000 7 H 2.909216 0.000000 8 H 2.317742 1.797335 0.000000 9 C 3.416853 3.457152 3.862140 0.000000 10 H 4.334588 4.485824 4.959727 1.099728 0.000000 11 C 3.861451 2.964214 3.413751 1.401875 2.175586 12 H 4.959015 3.799264 4.329273 2.176669 2.515273 13 H 4.191260 2.594665 2.496927 3.405375 4.318492 14 H 2.506480 4.218964 4.198312 2.176947 2.520081 15 C 3.435016 3.890618 2.916224 3.006354 3.788618 16 H 4.466617 4.462814 3.694703 3.330425 3.941834 17 C 2.925749 4.286968 3.439426 2.654655 3.282880 18 H 3.708301 5.108379 4.471122 2.700769 2.952501 19 C 2.412952 4.554548 3.337259 3.778833 4.491224 20 C 3.327230 3.945887 2.409456 4.185816 5.095893 21 O 2.700566 4.321991 2.709488 4.514269 5.395289 22 O 2.686847 5.328794 4.190879 4.517828 5.111881 23 O 4.177610 4.282433 2.681474 5.170761 6.118387 11 12 13 14 15 11 C 0.000000 12 H 1.099757 0.000000 13 H 2.176883 2.519329 0.000000 14 H 3.405359 4.319310 4.891713 0.000000 15 C 2.651468 3.280494 2.558689 3.678697 0.000000 16 H 2.696089 2.948306 2.524082 4.436738 1.093190 17 C 3.001647 3.782783 3.671150 2.570646 1.416196 18 H 3.325002 3.934428 4.428223 2.541240 2.243021 19 C 4.179819 5.089828 4.448197 2.937902 2.335637 20 C 3.783264 4.496848 2.939953 4.451725 1.491204 21 O 4.514385 5.396232 4.072166 4.069484 2.366741 22 O 5.161452 6.108843 5.592614 3.085390 3.544224 23 O 4.527999 5.124298 3.095875 5.596262 2.503557 16 17 18 19 20 16 H 0.000000 17 C 2.240669 0.000000 18 H 2.705102 1.093053 0.000000 19 C 3.349387 1.490140 2.244627 0.000000 20 C 2.247330 2.335315 3.349443 2.282422 0.000000 21 O 3.349401 2.365912 3.347470 1.412540 1.412740 22 O 4.534639 2.502328 2.919849 1.221049 3.411497 23 O 2.923773 3.543882 4.534499 3.411184 1.220963 21 22 23 21 O 0.000000 22 O 2.239917 0.000000 23 O 2.239781 4.445449 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 -0.937301 -0.759821 1.444057 2 6 0 -1.359084 -1.355818 0.136842 3 6 0 -1.345992 1.360517 0.125219 4 6 0 -0.934831 0.771081 1.439550 5 1 0 -1.667821 -1.121151 2.224098 6 1 0 0.068211 -1.150251 1.760119 7 1 0 -1.667429 1.139917 2.214234 8 1 0 0.069364 1.167478 1.752492 9 6 0 -2.320613 -0.697312 -0.640558 10 1 0 -2.938471 -1.253582 -1.360431 11 6 0 -2.316134 0.704548 -0.645171 12 1 0 -2.931603 1.261674 -1.366471 13 1 0 -1.197385 2.448179 0.023389 14 1 0 -1.209918 -2.443504 0.034916 15 6 0 0.292659 0.709860 -1.118935 16 1 0 -0.040311 1.355572 -1.935789 17 6 0 0.289773 -0.706327 -1.123255 18 1 0 -0.045221 -1.349520 -1.941086 19 6 0 1.410663 -1.145227 -0.244909 20 6 0 1.420643 1.137172 -0.242152 21 8 0 2.038410 -0.007542 0.309055 22 8 0 1.867674 -2.229355 0.081843 23 8 0 1.889152 2.216041 0.085402 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2128338 0.8872683 0.6790444 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 470.5290114482 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) = -0.497128778285E-01 A.U. after 15 cycles Convg = 0.3203D-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 0.003122469 -0.004053980 -0.003381574 2 6 -0.000934878 -0.005972855 0.000711010 3 6 0.000518285 0.005747084 0.001751274 4 6 0.003061354 0.003328394 -0.003970508 5 1 -0.000644316 -0.000564430 -0.001074178 6 1 0.000356296 -0.000616344 -0.001719608 7 1 -0.000706716 0.000654947 -0.001233491 8 1 0.000221944 0.001441343 -0.001084696 9 6 -0.005228915 -0.007524247 0.001475009 10 1 0.000243661 -0.000210344 0.000982373 11 6 -0.005591753 0.007378473 0.001559004 12 1 0.000184371 0.000354841 0.000954842 13 1 -0.000555970 0.000587460 -0.000429142 14 1 -0.000400544 -0.000790719 -0.000192876 15 6 0.000513164 0.001946992 0.003454333 16 1 0.000535478 0.000738451 0.000445635 17 6 0.000597333 -0.001483283 0.004107097 18 1 0.001140956 -0.000988778 0.000727022 19 6 0.001363724 -0.002187931 0.000527858 20 6 0.001451538 0.002446333 0.000841076 21 8 0.001097279 -0.000258631 -0.004520001 22 8 -0.000224329 -0.001683740 0.000099361 23 8 -0.000120431 0.001710965 -0.000029820 ------------------------------------------------------------------- Cartesian Forces: Max 0.007524247 RMS 0.002464077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009212183 RMS 0.001072752 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 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04061 0.00086 0.00579 0.00964 0.01400 Eigenvalues --- 0.01678 0.01996 0.02121 0.02409 0.02517 Eigenvalues --- 0.02716 0.02924 0.03018 0.03118 0.03251 Eigenvalues --- 0.03267 0.03391 0.03607 0.03648 0.04007 Eigenvalues --- 0.04043 0.04071 0.04528 0.04956 0.05130 Eigenvalues --- 0.05258 0.05873 0.06571 0.06870 0.07356 Eigenvalues --- 0.07402 0.08018 0.08104 0.08354 0.09187 Eigenvalues --- 0.09395 0.11343 0.12334 0.13246 0.13681 Eigenvalues --- 0.14691 0.15985 0.17282 0.21933 0.24786 Eigenvalues --- 0.25665 0.27158 0.28490 0.28742 0.29383 Eigenvalues --- 0.29797 0.30631 0.32221 0.34964 0.35439 Eigenvalues --- 0.35976 0.36523 0.36855 0.37322 0.40031 Eigenvalues --- 0.50216 0.90159 0.91143 Eigenvectors required to have negative eigenvalues: R7 R13 R32 R8 R31 1 -0.35681 -0.28345 -0.22707 -0.19249 -0.16271 D161 D157 D186 R9 D171 1 0.16209 -0.15895 -0.14758 -0.14132 0.13898 RFO step: Lambda0=2.152185927D-04 Lambda=-1.45847319D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01055594 RMS(Int)= 0.00026955 Iteration 2 RMS(Cart)= 0.00021219 RMS(Int)= 0.00016620 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00016620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82950 -0.00610 0.00000 -0.01927 -0.01936 2.81014 R2 2.89300 -0.00741 0.00000 -0.02290 -0.02338 2.86962 R3 2.13186 -0.00134 0.00000 -0.00583 -0.00583 2.12604 R4 2.12406 -0.00041 0.00000 0.00045 0.00035 2.12441 R5 2.64732 -0.00402 0.00000 -0.01839 -0.01823 2.62908 R6 2.08359 0.00026 0.00000 -0.00105 -0.00097 2.08262 R7 4.10919 -0.00078 0.00000 0.03440 0.03446 4.14366 R8 4.64583 -0.00059 0.00000 -0.02231 -0.02249 4.62334 R9 5.29851 -0.00073 0.00000 0.04959 0.04951 5.34802 R10 2.83078 -0.00613 0.00000 -0.01818 -0.01825 2.81253 R11 2.64897 -0.00414 0.00000 -0.01734 -0.01724 2.63173 R12 2.08339 0.00033 0.00000 -0.00096 -0.00089 2.08250 R13 4.07780 -0.00046 0.00000 0.00390 0.00403 4.08183 R14 4.61054 -0.00030 0.00000 -0.04546 -0.04558 4.56496 R15 5.29093 -0.00059 0.00000 0.02719 0.02714 5.31808 R16 2.13202 -0.00151 0.00000 -0.00612 -0.00612 2.12590 R17 2.12413 -0.00043 0.00000 -0.00008 -0.00016 2.12397 R18 4.55982 -0.00089 0.00000 0.02506 0.02526 4.58508 R19 5.10333 -0.00052 0.00000 0.10748 0.10720 5.21053 R20 5.07740 -0.00002 0.00000 -0.02138 -0.02131 5.05610 R21 4.55321 -0.00082 0.00000 0.02105 0.02125 4.57446 R22 5.12019 -0.00049 0.00000 0.09503 0.09482 5.21501 R23 5.06725 -0.00003 0.00000 -0.01393 -0.01384 5.05341 R24 2.07818 -0.00063 0.00000 -0.00101 -0.00101 2.07718 R25 2.64916 -0.00921 0.00000 -0.01213 -0.01188 2.63728 R26 5.01657 -0.00153 0.00000 -0.01275 -0.01269 5.00388 R27 5.10371 -0.00090 0.00000 -0.07659 -0.07655 5.02717 R28 2.07824 -0.00071 0.00000 -0.00128 -0.00128 2.07696 R29 5.01055 -0.00153 0.00000 -0.02661 -0.02651 4.98404 R30 5.09487 -0.00076 0.00000 -0.08828 -0.08825 5.00662 R31 4.83522 -0.00106 0.00000 -0.01679 -0.01680 4.81843 R32 4.85782 -0.00129 0.00000 0.01001 0.00999 4.86781 R33 2.06583 -0.00046 0.00000 -0.00127 -0.00111 2.06472 R34 2.67622 -0.00563 0.00000 -0.01024 -0.01053 2.66569 R35 2.81797 -0.00271 0.00000 0.00105 0.00088 2.81885 R36 2.06557 -0.00049 0.00000 -0.00166 -0.00146 2.06411 R37 2.81596 -0.00273 0.00000 -0.00111 -0.00130 2.81465 R38 2.66931 -0.00325 0.00000 -0.00137 -0.00095 2.66836 R39 2.30745 -0.00123 0.00000 0.00092 0.00087 2.30832 R40 2.66969 -0.00339 0.00000 -0.00227 -0.00190 2.66779 R41 2.30729 -0.00132 0.00000 0.00084 0.00076 2.30805 A1 1.97787 0.00017 0.00000 0.00291 0.00292 1.98080 A2 1.86895 -0.00009 0.00000 0.00027 0.00027 1.86922 A3 1.93824 -0.00020 0.00000 -0.00484 -0.00479 1.93345 A4 1.90008 -0.00021 0.00000 0.00032 0.00036 1.90044 A5 1.92489 0.00013 0.00000 -0.00410 -0.00426 1.92063 A6 1.84793 0.00019 0.00000 0.00595 0.00601 1.85394 A7 2.08371 -0.00078 0.00000 0.00532 0.00534 2.08905 A8 2.02113 -0.00002 0.00000 0.00379 0.00368 2.02481 A9 1.74511 0.00036 0.00000 -0.00321 -0.00313 1.74198 A10 2.19734 0.00037 0.00000 0.00049 0.00038 2.19771 A11 1.38035 0.00090 0.00000 0.00488 0.00486 1.38521 A12 2.10048 0.00054 0.00000 0.00325 0.00286 2.10335 A13 2.17385 0.00008 0.00000 -0.02008 -0.02019 2.15365 A14 1.42234 -0.00007 0.00000 -0.00730 -0.00723 1.41511 A15 1.49860 -0.00040 0.00000 -0.01174 -0.01171 1.48689 A16 0.87213 -0.00048 0.00000 -0.00241 -0.00251 0.86963 A17 2.08063 -0.00074 0.00000 0.00304 0.00312 2.08375 A18 2.01777 0.00001 0.00000 0.00230 0.00226 2.02003 A19 1.75056 0.00030 0.00000 0.00309 0.00318 1.75374 A20 2.20619 0.00028 0.00000 0.00948 0.00943 2.21563 A21 1.38220 0.00083 0.00000 0.00963 0.00967 1.39186 A22 2.09924 0.00054 0.00000 0.00236 0.00216 2.10141 A23 2.18271 -0.00001 0.00000 -0.01164 -0.01181 2.17089 A24 1.42209 -0.00016 0.00000 -0.00790 -0.00782 1.41426 A25 1.50413 -0.00041 0.00000 -0.01356 -0.01354 1.49059 A26 0.87654 -0.00053 0.00000 0.00209 0.00201 0.87854 A27 1.97754 0.00019 0.00000 0.00339 0.00342 1.98096 A28 1.90059 -0.00020 0.00000 0.00078 0.00079 1.90138 A29 1.93186 -0.00006 0.00000 -0.00466 -0.00475 1.92711 A30 1.87087 -0.00012 0.00000 -0.00054 -0.00053 1.87034 A31 1.92914 -0.00001 0.00000 -0.00519 -0.00521 1.92393 A32 1.84798 0.00020 0.00000 0.00675 0.00682 1.85480 A33 1.83726 0.00049 0.00000 0.01531 0.01526 1.85252 A34 1.93325 0.00045 0.00000 0.01343 0.01320 1.94645 A35 2.16880 0.00039 0.00000 0.01557 0.01560 2.18441 A36 0.85756 -0.00088 0.00000 -0.00868 -0.00877 0.84879 A37 1.84016 0.00041 0.00000 0.01396 0.01391 1.85406 A38 1.92622 0.00049 0.00000 0.01519 0.01494 1.94115 A39 2.17865 0.00022 0.00000 0.01196 0.01194 2.19059 A40 0.85686 -0.00092 0.00000 -0.00826 -0.00830 0.84856 A41 2.10727 -0.00008 0.00000 0.00159 0.00163 2.10890 A42 2.05973 0.00035 0.00000 0.00209 0.00191 2.06164 A43 2.10071 -0.00020 0.00000 -0.00156 -0.00149 2.09922 A44 2.01719 -0.00002 0.00000 -0.00165 -0.00176 2.01543 A45 1.60678 -0.00003 0.00000 -0.00540 -0.00538 1.60140 A46 1.57045 0.00038 0.00000 -0.00298 -0.00305 1.56740 A47 1.81029 0.00020 0.00000 0.00034 0.00026 1.81055 A48 2.05822 0.00038 0.00000 0.00115 0.00095 2.05918 A49 2.10681 -0.00005 0.00000 0.00180 0.00185 2.10866 A50 2.10244 -0.00026 0.00000 -0.00105 -0.00096 2.10149 A51 1.57653 0.00034 0.00000 0.00338 0.00334 1.57987 A52 1.81908 0.00019 0.00000 0.00730 0.00728 1.82636 A53 2.01798 -0.00002 0.00000 -0.00329 -0.00339 2.01459 A54 1.60692 -0.00002 0.00000 -0.00819 -0.00819 1.59873 A55 1.87731 -0.00067 0.00000 -0.00046 -0.00048 1.87683 A56 0.86139 -0.00038 0.00000 0.00107 0.00105 0.86244 A57 1.56733 -0.00033 0.00000 0.00184 0.00188 1.56922 A58 2.26499 -0.00008 0.00000 0.01181 0.01175 2.27674 A59 1.32321 0.00028 0.00000 -0.02046 -0.02040 1.30281 A60 2.31795 -0.00046 0.00000 0.00172 0.00170 2.31964 A61 1.55412 0.00041 0.00000 0.00491 0.00493 1.55905 A62 2.19909 -0.00038 0.00000 -0.00168 -0.00182 2.19727 A63 2.09495 0.00009 0.00000 0.00944 0.00952 2.10447 A64 1.86491 0.00020 0.00000 0.00286 0.00268 1.86758 A65 1.87388 -0.00069 0.00000 -0.00534 -0.00538 1.86850 A66 0.85888 -0.00036 0.00000 -0.00263 -0.00270 0.85618 A67 1.56885 -0.00038 0.00000 -0.00225 -0.00219 1.56666 A68 2.25684 0.00000 0.00000 0.00865 0.00857 2.26541 A69 2.31255 -0.00048 0.00000 -0.00578 -0.00583 2.30672 A70 1.32910 0.00033 0.00000 -0.02159 -0.02157 1.30753 A71 1.54502 0.00042 0.00000 0.00580 0.00585 1.55087 A72 2.20352 -0.00051 0.00000 0.00033 0.00000 2.20352 A73 1.86628 0.00026 0.00000 0.00425 0.00411 1.87039 A74 2.09236 0.00015 0.00000 0.01022 0.01023 2.10259 A75 0.84614 -0.00120 0.00000 -0.01294 -0.01286 0.83328 A76 2.03320 -0.00020 0.00000 0.02228 0.02212 2.05532 A77 1.84067 0.00056 0.00000 -0.01745 -0.01728 1.82339 A78 1.64277 -0.00124 0.00000 -0.01693 -0.01681 1.62596 A79 1.90522 -0.00005 0.00000 -0.00555 -0.00557 1.89965 A80 2.34728 0.00041 0.00000 0.00801 0.00762 2.35490 A81 2.03066 -0.00035 0.00000 -0.00254 -0.00221 2.02845 A82 0.84491 -0.00117 0.00000 -0.00988 -0.00986 0.83505 A83 2.03257 -0.00010 0.00000 0.02173 0.02153 2.05410 A84 1.84781 0.00047 0.00000 -0.01402 -0.01385 1.83396 A85 1.63697 -0.00117 0.00000 -0.01873 -0.01863 1.61834 A86 1.90497 0.00002 0.00000 -0.00540 -0.00533 1.89964 A87 2.34787 0.00033 0.00000 0.00698 0.00659 2.35447 A88 2.03031 -0.00035 0.00000 -0.00166 -0.00140 2.02891 A89 0.88547 -0.00154 0.00000 -0.02748 -0.02704 0.85842 A90 1.80646 -0.00134 0.00000 -0.03983 -0.03955 1.76691 A91 1.80827 -0.00131 0.00000 -0.04096 -0.04072 1.76755 A92 1.88101 -0.00040 0.00000 0.00755 0.00635 1.88736 D1 -0.58995 -0.00023 0.00000 0.01869 0.01871 -0.57123 D2 2.96350 0.00027 0.00000 -0.01306 -0.01313 2.95037 D3 1.14896 0.00056 0.00000 0.00110 0.00106 1.15002 D4 1.24503 0.00016 0.00000 -0.00639 -0.00640 1.23863 D5 1.56841 0.00025 0.00000 -0.00110 -0.00123 1.56718 D6 1.50549 -0.00045 0.00000 0.02102 0.02111 1.52661 D7 -1.22425 0.00005 0.00000 -0.01072 -0.01073 -1.23498 D8 -3.03878 0.00034 0.00000 0.00343 0.00346 -3.03533 D9 -2.94272 -0.00006 0.00000 -0.00406 -0.00400 -2.94671 D10 -2.61934 0.00003 0.00000 0.00124 0.00117 -2.61817 D11 -2.76794 -0.00038 0.00000 0.02575 0.02592 -2.74201 D12 0.78551 0.00012 0.00000 -0.00600 -0.00592 0.77959 D13 -1.02903 0.00041 0.00000 0.00816 0.00827 -1.02076 D14 -0.93296 0.00001 0.00000 0.00067 0.00081 -0.93215 D15 -0.60958 0.00009 0.00000 0.00596 0.00598 -0.60360 D16 -0.00683 0.00003 0.00000 -0.00397 -0.00396 -0.01079 D17 2.07334 -0.00014 0.00000 -0.00197 -0.00191 2.07143 D18 -2.18519 -0.00005 0.00000 0.00401 0.00410 -2.18109 D19 -2.08446 0.00018 0.00000 -0.00636 -0.00639 -2.09084 D20 -0.00428 0.00001 0.00000 -0.00436 -0.00434 -0.00862 D21 2.02037 0.00009 0.00000 0.00162 0.00167 2.02204 D22 2.17835 0.00000 0.00000 -0.01142 -0.01144 2.16691 D23 -2.02465 -0.00017 0.00000 -0.00942 -0.00940 -2.03405 D24 -0.00001 -0.00008 0.00000 -0.00344 -0.00339 -0.00339 D25 0.74388 0.00021 0.00000 0.00041 0.00034 0.74422 D26 1.31292 -0.00039 0.00000 -0.00881 -0.00886 1.30407 D27 0.37115 0.00044 0.00000 -0.00549 -0.00536 0.36579 D28 -1.46369 0.00004 0.00000 0.00330 0.00325 -1.46044 D29 -0.89464 -0.00056 0.00000 -0.00592 -0.00595 -0.90060 D30 -1.83641 0.00026 0.00000 -0.00260 -0.00246 -1.83887 D31 2.76666 0.00011 0.00000 0.00166 0.00163 2.76829 D32 -2.94748 -0.00049 0.00000 -0.00756 -0.00757 -2.95505 D33 2.39393 0.00034 0.00000 -0.00424 -0.00408 2.38986 D34 -2.71015 0.00073 0.00000 -0.00663 -0.00668 -2.71683 D35 0.61889 0.00035 0.00000 -0.01917 -0.01927 0.59962 D36 0.00061 0.00005 0.00000 0.02674 0.02684 0.02746 D37 -2.95353 -0.00033 0.00000 0.01420 0.01425 -2.93928 D38 1.87788 0.00003 0.00000 -0.00430 -0.00414 1.87374 D39 -1.07627 -0.00035 0.00000 -0.01684 -0.01673 -1.09300 D40 -1.06788 0.00009 0.00000 0.00143 0.00150 -1.06638 D41 0.33887 0.00035 0.00000 -0.00018 -0.00022 0.33865 D42 -0.64221 0.00021 0.00000 -0.01888 -0.01922 -0.66143 D43 1.63934 0.00007 0.00000 -0.02030 -0.02036 1.61899 D44 2.40353 0.00003 0.00000 0.00659 0.00649 2.41001 D45 1.42245 -0.00012 0.00000 -0.01210 -0.01252 1.40993 D46 -2.57918 -0.00026 0.00000 -0.01353 -0.01366 -2.59284 D47 -1.70810 0.00044 0.00000 -0.00620 -0.00611 -1.71420 D48 -2.68917 0.00030 0.00000 -0.02490 -0.02511 -2.71429 D49 -0.40762 0.00015 0.00000 -0.02633 -0.02625 -0.43387 D50 3.13760 0.00022 0.00000 -0.00641 -0.00639 3.13121 D51 2.15653 0.00007 0.00000 -0.02511 -0.02540 2.13113 D52 -1.84511 -0.00007 0.00000 -0.02653 -0.02653 -1.87164 D53 0.60237 0.00016 0.00000 -0.01137 -0.01137 0.59099 D54 -1.49480 0.00038 0.00000 -0.01404 -0.01408 -1.50889 D55 2.78220 0.00022 0.00000 -0.01906 -0.01918 2.76302 D56 -2.97011 -0.00013 0.00000 0.00749 0.00753 -2.96258 D57 1.21591 0.00009 0.00000 0.00482 0.00482 1.22073 D58 -0.79028 -0.00007 0.00000 -0.00021 -0.00028 -0.79055 D59 -1.14973 -0.00051 0.00000 -0.00323 -0.00323 -1.15296 D60 3.03629 -0.00029 0.00000 -0.00590 -0.00594 3.03035 D61 1.03010 -0.00045 0.00000 -0.01092 -0.01103 1.01907 D62 -1.24943 -0.00018 0.00000 0.00414 0.00421 -1.24522 D63 2.93658 0.00004 0.00000 0.00147 0.00150 2.93809 D64 0.93040 -0.00012 0.00000 -0.00356 -0.00359 0.92681 D65 -1.56679 -0.00017 0.00000 -0.00364 -0.00352 -1.57031 D66 2.61923 0.00004 0.00000 -0.00631 -0.00623 2.61299 D67 0.61304 -0.00011 0.00000 -0.01134 -0.01133 0.60171 D68 -0.62795 -0.00024 0.00000 0.01341 0.01346 -0.61450 D69 2.70230 -0.00065 0.00000 0.00222 0.00222 2.70452 D70 2.96493 0.00022 0.00000 -0.00634 -0.00638 2.95855 D71 0.01200 -0.00019 0.00000 -0.01753 -0.01761 -0.00561 D72 1.07318 0.00033 0.00000 0.02150 0.02146 1.09464 D73 -1.87976 -0.00008 0.00000 0.01031 0.01023 -1.86952 D74 1.07749 -0.00010 0.00000 -0.00332 -0.00335 1.07414 D75 -0.34276 -0.00031 0.00000 0.00359 0.00364 -0.33912 D76 0.65451 -0.00022 0.00000 0.02060 0.02097 0.67548 D77 -1.63250 -0.00008 0.00000 0.01800 0.01813 -1.61437 D78 -2.40628 0.00002 0.00000 -0.00498 -0.00490 -2.41118 D79 -1.40901 0.00012 0.00000 0.01204 0.01243 -1.39658 D80 2.58717 0.00025 0.00000 0.00944 0.00959 2.59676 D81 1.69903 -0.00034 0.00000 0.00767 0.00759 1.70661 D82 2.69629 -0.00025 0.00000 0.02468 0.02492 2.72121 D83 0.40929 -0.00011 0.00000 0.02208 0.02208 0.43137 D84 3.13175 -0.00023 0.00000 0.00876 0.00871 3.14046 D85 -2.15417 -0.00014 0.00000 0.02577 0.02604 -2.12813 D86 1.84201 -0.00001 0.00000 0.02317 0.02320 1.86521 D87 1.45605 0.00003 0.00000 0.00631 0.00640 1.46245 D88 0.88731 0.00069 0.00000 0.01493 0.01501 0.90231 D89 1.82377 -0.00016 0.00000 0.01322 0.01317 1.83695 D90 -0.74952 -0.00017 0.00000 0.00922 0.00931 -0.74021 D91 -1.31827 0.00049 0.00000 0.01784 0.01792 -1.30035 D92 -0.38180 -0.00036 0.00000 0.01613 0.01608 -0.36572 D93 -2.77005 -0.00013 0.00000 0.00870 0.00878 -2.76127 D94 2.94439 0.00053 0.00000 0.01733 0.01739 2.96177 D95 -2.40233 -0.00032 0.00000 0.01562 0.01555 -2.38678 D96 -0.46758 0.00033 0.00000 0.00121 0.00122 -0.46635 D97 -0.06933 0.00012 0.00000 0.00559 0.00555 -0.06378 D98 0.94072 0.00010 0.00000 0.00319 0.00348 0.94421 D99 0.31254 0.00028 0.00000 0.02191 0.02183 0.33438 D100 2.99866 0.00029 0.00000 0.01359 0.01412 3.01279 D101 2.37048 0.00047 0.00000 0.03232 0.03247 2.40296 D102 0.47395 -0.00043 0.00000 -0.00552 -0.00555 0.46840 D103 0.08787 -0.00025 0.00000 -0.01084 -0.01080 0.07707 D104 -0.93477 -0.00024 0.00000 -0.00648 -0.00679 -0.94156 D105 -0.29394 -0.00049 0.00000 -0.02793 -0.02782 -0.32176 D106 -3.01127 -0.00020 0.00000 -0.01086 -0.01131 -3.02258 D107 -2.37045 -0.00046 0.00000 -0.03231 -0.03234 -2.40279 D108 0.00392 -0.00007 0.00000 0.00281 0.00283 0.00675 D109 2.95735 0.00037 0.00000 0.01429 0.01433 2.97168 D110 0.85711 0.00026 0.00000 0.01634 0.01649 0.87360 D111 1.19303 0.00037 0.00000 0.01994 0.01996 1.21298 D112 -2.95096 -0.00046 0.00000 -0.01003 -0.01003 -2.96099 D113 0.00247 -0.00002 0.00000 0.00145 0.00147 0.00393 D114 -2.09777 -0.00014 0.00000 0.00350 0.00362 -2.09415 D115 -1.76185 -0.00003 0.00000 0.00710 0.00709 -1.75476 D116 -0.85640 -0.00030 0.00000 -0.01456 -0.01470 -0.87111 D117 2.09702 0.00013 0.00000 -0.00308 -0.00320 2.09382 D118 -0.00322 0.00002 0.00000 -0.00103 -0.00105 -0.00427 D119 0.33270 0.00013 0.00000 0.00256 0.00242 0.33512 D120 -1.19311 -0.00044 0.00000 -0.01693 -0.01692 -1.21003 D121 1.76031 0.00000 0.00000 -0.00545 -0.00542 1.75489 D122 -0.33993 -0.00011 0.00000 -0.00340 -0.00327 -0.34319 D123 -0.00401 0.00000 0.00000 0.00020 0.00020 -0.00380 D124 -1.43473 0.00026 0.00000 -0.00580 -0.00588 -1.44061 D125 2.17146 -0.00004 0.00000 -0.00213 -0.00208 2.16938 D126 -2.15680 -0.00004 0.00000 0.00440 0.00433 -2.15247 D127 2.68302 0.00029 0.00000 -0.00175 -0.00185 2.68117 D128 0.00603 -0.00002 0.00000 0.00193 0.00195 0.00798 D129 1.96095 -0.00002 0.00000 0.00845 0.00836 1.96931 D130 1.02918 -0.00026 0.00000 0.00618 0.00626 1.03544 D131 -2.68133 -0.00033 0.00000 0.00367 0.00377 -2.67755 D132 0.00603 -0.00002 0.00000 0.00195 0.00198 0.00801 D133 -1.94840 0.00004 0.00000 -0.00747 -0.00737 -1.95577 D134 1.43063 -0.00023 0.00000 0.00401 0.00407 1.43470 D135 -2.16520 0.00009 0.00000 0.00229 0.00227 -2.16293 D136 2.16355 0.00015 0.00000 -0.00713 -0.00708 2.15648 D137 -1.02896 0.00013 0.00000 -0.00060 -0.00075 -1.02971 D138 -0.00545 0.00001 0.00000 0.00105 0.00103 -0.00442 D139 0.46540 -0.00077 0.00000 0.00011 0.00011 0.46551 D140 -0.01272 -0.00007 0.00000 0.00023 0.00016 -0.01256 D141 1.83080 -0.00059 0.00000 -0.04187 -0.04179 1.78901 D142 -1.82833 -0.00069 0.00000 -0.00944 -0.00936 -1.83769 D143 -0.47403 0.00081 0.00000 -0.00008 -0.00011 -0.47415 D144 -0.00319 0.00002 0.00000 -0.00102 -0.00104 -0.00422 D145 -0.48130 0.00073 0.00000 -0.00090 -0.00098 -0.48229 D146 1.36222 0.00021 0.00000 -0.04300 -0.04293 1.31929 D147 -2.29692 0.00011 0.00000 -0.01057 -0.01050 -2.30742 D148 -0.00301 0.00010 0.00000 0.00300 0.00303 0.00001 D149 0.46783 -0.00069 0.00000 0.00206 0.00211 0.46994 D150 -0.01028 0.00002 0.00000 0.00217 0.00216 -0.00812 D151 1.83324 -0.00050 0.00000 -0.03993 -0.03979 1.79345 D152 -1.82590 -0.00060 0.00000 -0.00750 -0.00736 -1.83326 D153 -1.83689 0.00053 0.00000 0.03782 0.03771 -1.79918 D154 -1.36604 -0.00026 0.00000 0.03688 0.03679 -1.32925 D155 -1.84416 0.00045 0.00000 0.03700 0.03684 -1.80732 D156 -0.00064 -0.00007 0.00000 -0.00511 -0.00511 -0.00574 D157 2.62341 -0.00017 0.00000 0.02733 0.02732 2.65074 D158 1.82751 0.00064 0.00000 0.01416 0.01408 1.84159 D159 2.29836 -0.00014 0.00000 0.01322 0.01316 2.31151 D160 1.82024 0.00056 0.00000 0.01333 0.01321 1.83345 D161 -2.61943 0.00004 0.00000 -0.02877 -0.02874 -2.64816 D162 0.00462 -0.00006 0.00000 0.00366 0.00369 0.00832 D163 0.25548 -0.00047 0.00000 0.01104 0.01095 0.26643 D164 1.77758 -0.00009 0.00000 0.03926 0.03919 1.81677 D165 -1.35520 -0.00022 0.00000 0.05121 0.05133 -1.30387 D166 0.78800 -0.00043 0.00000 0.00425 0.00412 0.79211 D167 2.31010 -0.00004 0.00000 0.03247 0.03236 2.34246 D168 -0.82268 -0.00018 0.00000 0.04441 0.04450 -0.77818 D169 2.06169 0.00012 0.00000 -0.01856 -0.01873 2.04296 D170 -2.69939 0.00051 0.00000 0.00967 0.00951 -2.68988 D171 0.45101 0.00038 0.00000 0.02161 0.02165 0.47266 D172 -1.56534 -0.00015 0.00000 -0.00042 -0.00053 -1.56588 D173 -0.04324 0.00024 0.00000 0.02780 0.02771 -0.01553 D174 3.10716 0.00010 0.00000 0.03975 0.03985 -3.13618 D175 -0.27039 0.00049 0.00000 -0.00675 -0.00668 -0.27706 D176 -1.78453 0.00015 0.00000 -0.03929 -0.03920 -1.82373 D177 1.34880 0.00020 0.00000 -0.05245 -0.05260 1.29620 D178 -0.79464 0.00048 0.00000 0.00134 0.00144 -0.79320 D179 -2.30879 0.00014 0.00000 -0.03120 -0.03108 -2.33987 D180 0.82454 0.00019 0.00000 -0.04435 -0.04448 0.78007 D181 1.54956 0.00019 0.00000 -0.00145 -0.00138 1.54818 D182 0.03542 -0.00014 0.00000 -0.03399 -0.03391 0.00151 D183 -3.11444 -0.00009 0.00000 -0.04715 -0.04731 3.12144 D184 -2.07020 -0.00014 0.00000 0.02515 0.02531 -2.04489 D185 2.69884 -0.00047 0.00000 -0.00739 -0.00721 2.69162 D186 -0.45102 -0.00042 0.00000 -0.02054 -0.02061 -0.47163 D187 0.12764 0.00013 0.00000 0.02199 0.02180 0.14944 D188 -1.00878 0.00056 0.00000 0.05476 0.05526 -0.95352 D189 1.07400 -0.00012 0.00000 0.01833 0.01766 1.09166 D190 -0.06243 0.00031 0.00000 0.05110 0.05113 -0.01129 D191 -2.06102 -0.00016 0.00000 0.02874 0.02818 -2.03284 D192 3.08574 0.00027 0.00000 0.06151 0.06165 -3.13580 D193 -0.14268 -0.00004 0.00000 -0.02181 -0.02164 -0.16432 D194 1.00165 -0.00050 0.00000 -0.05702 -0.05747 0.94418 D195 -1.07900 0.00011 0.00000 -0.01361 -0.01302 -1.09202 D196 0.06533 -0.00035 0.00000 -0.04882 -0.04885 0.01648 D197 2.05558 0.00022 0.00000 -0.02306 -0.02255 2.03303 D198 -3.08327 -0.00024 0.00000 -0.05827 -0.05839 3.14152 Item Value Threshold Converged? Maximum Force 0.009212 0.000450 NO RMS Force 0.001073 0.000300 NO Maximum Displacement 0.093663 0.001800 NO RMS Displacement 0.010575 0.001200 NO Predicted change in Energy=-7.182505D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.964698 0.760035 1.426540 2 6 0 1.351394 1.364492 0.124061 3 6 0 1.355294 -1.340223 0.099934 4 6 0 0.974652 -0.758432 1.415891 5 1 0 1.704137 1.123714 2.192507 6 1 0 -0.041463 1.136440 1.757833 7 1 0 1.725138 -1.123982 2.170030 8 1 0 -0.022699 -1.159353 1.744276 9 6 0 2.278828 0.718526 -0.687218 10 1 0 2.873117 1.280611 -1.421460 11 6 0 2.284754 -0.677011 -0.697393 12 1 0 2.885801 -1.225368 -1.436326 13 1 0 1.206159 -2.427144 -0.003934 14 1 0 1.179880 2.448566 0.024398 15 6 0 -0.320296 -0.709012 -1.108217 16 1 0 0.032816 -1.347407 -1.921570 17 6 0 -0.334969 0.701532 -1.110737 18 1 0 0.007733 1.349598 -1.920454 19 6 0 -1.448062 1.131151 -0.219156 20 6 0 -1.434286 -1.155280 -0.222242 21 8 0 -2.081536 -0.016818 0.304984 22 8 0 -1.891602 2.208002 0.149287 23 8 0 -1.868240 -2.238636 0.137978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487062 0.000000 3 C 2.514663 2.704825 0.000000 4 C 1.518537 2.513477 1.488325 0.000000 5 H 1.125049 2.112078 3.251390 2.162811 0.000000 6 H 1.124187 2.158998 3.291416 2.177144 1.798950 7 H 2.163461 3.243174 2.113963 1.124980 2.247906 8 H 2.181733 3.298943 2.153007 1.123959 2.897458 9 C 2.489304 1.391251 2.389764 2.881900 2.964332 10 H 3.467588 2.170556 3.389277 3.976485 3.801564 11 C 2.884223 2.390331 1.392651 2.487764 3.454164 12 H 3.978500 3.390662 2.171575 3.464919 4.481400 13 H 3.501809 3.796574 1.102010 2.203202 4.204869 14 H 2.205322 1.102074 3.793600 3.501887 2.594374 15 C 3.199109 2.934701 2.160013 2.837332 4.283922 16 H 4.064426 3.643851 2.415673 3.517470 5.081868 17 C 2.851374 2.192730 2.914014 3.198508 3.904819 18 H 3.530685 2.446566 3.623951 4.063240 4.454801 19 C 2.944054 2.830052 3.750774 3.480438 3.968945 20 C 3.484543 3.772159 2.814206 2.940060 4.568864 21 O 3.337803 3.704829 3.688528 3.335325 4.381195 22 O 3.447671 3.350995 4.809851 4.315024 4.275484 23 O 4.321800 4.832056 3.346605 3.450522 5.318680 6 7 8 9 10 6 H 0.000000 7 H 2.898326 0.000000 8 H 2.295910 1.799292 0.000000 9 C 3.396568 3.444601 3.838700 0.000000 10 H 4.315492 4.471993 4.935693 1.099196 0.000000 11 C 3.837712 2.955515 3.393928 1.395587 2.168577 12 H 4.934538 3.789884 4.310448 2.169862 2.506055 13 H 4.166475 2.587216 2.484678 3.393042 4.305296 14 H 2.493622 4.202873 4.173878 2.169590 2.514294 15 C 3.420187 3.886245 2.903117 2.995087 3.775527 16 H 4.439935 4.433403 3.671086 3.291849 3.901781 17 C 2.916160 4.282520 3.422208 2.647941 3.274706 18 H 3.684786 5.079383 4.441397 2.660262 2.909326 19 C 2.426321 4.567607 3.336635 3.778762 4.487812 20 C 3.333561 3.963067 2.420700 4.185040 5.091700 21 O 2.757294 4.381207 2.759666 4.531883 5.404860 22 O 2.675570 5.316609 4.168437 4.506746 5.101945 23 O 4.165595 4.275985 2.674148 5.159838 6.107161 11 12 13 14 15 11 C 0.000000 12 H 1.099079 0.000000 13 H 2.169612 2.513405 0.000000 14 H 3.392781 4.306004 4.875863 0.000000 15 C 2.637440 3.263945 2.549801 3.674730 0.000000 16 H 2.649390 2.896529 2.493971 4.417234 1.092603 17 C 2.989011 3.767268 3.659057 2.575933 1.410622 18 H 3.284486 3.892056 4.401483 2.522718 2.237232 19 C 4.175174 5.081048 4.444398 2.949742 2.334198 20 C 3.779652 4.487991 2.938919 4.458968 1.491670 21 O 4.528256 5.400665 4.088281 4.098009 2.361828 22 O 5.146078 6.093093 5.577112 3.083418 3.543908 23 O 4.514851 5.109408 3.083441 5.592298 2.507765 16 17 18 19 20 16 H 0.000000 17 C 2.234025 0.000000 18 H 2.697122 1.092280 0.000000 19 C 3.351785 1.489451 2.249771 0.000000 20 C 2.253224 2.333596 3.352276 2.286474 0.000000 21 O 3.346415 2.360252 3.344355 1.412036 1.411735 22 O 4.542331 2.506037 2.937373 1.221510 3.414504 23 O 2.941095 3.543275 4.542229 3.414610 1.221366 21 22 23 21 O 0.000000 22 O 2.238335 0.000000 23 O 2.238272 4.446714 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 -0.963470 -0.754587 1.438592 2 6 0 -1.379921 -1.347558 0.140012 3 6 0 -1.347240 1.357044 0.128146 4 6 0 -0.952836 0.763908 1.434955 5 1 0 -1.695018 -1.111801 2.215104 6 1 0 0.042803 -1.146201 1.751404 7 1 0 -1.685656 1.136054 2.203111 8 1 0 0.055207 1.149673 1.748510 9 6 0 -2.311751 -0.685210 -0.652809 10 1 0 -2.925754 -1.235681 -1.379592 11 6 0 -2.298765 0.710311 -0.656593 12 1 0 -2.904419 1.270281 -1.382948 13 1 0 -1.185000 2.442316 0.026712 14 1 0 -1.224920 -2.433380 0.032625 15 6 0 0.299315 0.708836 -1.110539 16 1 0 -0.058464 1.355817 -1.915021 17 6 0 0.294657 -0.701749 -1.119662 18 1 0 -0.070243 -1.341255 -1.926479 19 6 0 1.416392 -1.150677 -0.248663 20 6 0 1.433829 1.135719 -0.241212 21 8 0 2.074100 -0.013921 0.270038 22 8 0 1.851211 -2.235192 0.107495 23 8 0 1.888464 2.211357 0.116620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2170179 0.8847458 0.6777408 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 470.6975322662 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) = -0.502190402819E-01 A.U. after 15 cycles Convg = 0.2723D-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 -0.001167822 0.001182275 0.001480501 2 6 -0.000595038 0.002548818 -0.000526087 3 6 0.001721462 -0.002969386 0.001226849 4 6 -0.001161493 -0.002064640 0.000697045 5 1 0.000523499 0.000818977 0.000936630 6 1 -0.000030818 0.000328467 -0.000699486 7 1 0.000507464 -0.000713238 0.000834899 8 1 -0.000245499 0.000421625 0.000042553 9 6 0.000587911 0.001930101 -0.001823853 10 1 0.000324983 0.000319876 -0.000107768 11 6 0.000403273 -0.001754839 -0.001827443 12 1 0.000307447 -0.000185493 -0.000197354 13 1 -0.000418549 -0.000400642 -0.000244134 14 1 -0.000226317 0.000104512 0.000029200 15 6 -0.002858031 0.002439509 0.000244358 16 1 -0.000258333 -0.000080927 -0.000002325 17 6 -0.001835795 -0.001694338 0.001316074 18 1 0.000596453 -0.000238807 0.000556215 19 6 0.001373870 -0.001883141 0.001039192 20 6 0.001552929 0.002196440 0.001257485 21 8 0.000462819 -0.000299018 -0.001437527 22 8 0.000157104 -0.002751433 -0.001361927 23 8 0.000278479 0.002745303 -0.001433097 ------------------------------------------------------------------- Cartesian Forces: Max 0.002969386 RMS 0.001263644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002602325 RMS 0.000507649 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 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03909 0.00139 0.00620 0.01036 0.01394 Eigenvalues --- 0.01646 0.01975 0.02116 0.02383 0.02503 Eigenvalues --- 0.02705 0.02933 0.03030 0.03105 0.03252 Eigenvalues --- 0.03277 0.03379 0.03601 0.03671 0.04013 Eigenvalues --- 0.04043 0.04073 0.04531 0.04951 0.05113 Eigenvalues --- 0.05276 0.05853 0.06568 0.06895 0.07357 Eigenvalues --- 0.07385 0.08080 0.08125 0.08390 0.09219 Eigenvalues --- 0.09400 0.11473 0.12375 0.13301 0.13768 Eigenvalues --- 0.14784 0.16056 0.17186 0.22064 0.24596 Eigenvalues --- 0.25750 0.27303 0.28604 0.28878 0.29514 Eigenvalues --- 0.29911 0.30730 0.32319 0.35050 0.35439 Eigenvalues --- 0.36336 0.36652 0.36855 0.37336 0.40193 Eigenvalues --- 0.50723 0.90414 0.91420 Eigenvectors required to have negative eigenvalues: R7 R13 R32 R8 R31 1 -0.35853 -0.28190 -0.22787 -0.19546 -0.16186 D161 D157 R9 D186 D171 1 0.16174 -0.16056 -0.14801 -0.14339 0.13489 RFO step: Lambda0=1.464416389D-06 Lambda=-3.90297923D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00536536 RMS(Int)= 0.00005364 Iteration 2 RMS(Cart)= 0.00003897 RMS(Int)= 0.00003220 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81014 0.00176 0.00000 0.00603 0.00597 2.81611 R2 2.86962 0.00236 0.00000 0.00946 0.00942 2.87904 R3 2.12604 0.00125 0.00000 0.00364 0.00364 2.12968 R4 2.12441 -0.00058 0.00000 0.00051 0.00048 2.12489 R5 2.62908 0.00152 0.00000 0.00409 0.00406 2.63314 R6 2.08262 -0.00019 0.00000 0.00055 0.00053 2.08315 R7 4.14366 0.00024 0.00000 -0.01729 -0.01724 4.12642 R8 4.62334 -0.00033 0.00000 -0.03652 -0.03653 4.58681 R9 5.34802 -0.00038 0.00000 0.00410 0.00404 5.35206 R10 2.81253 0.00163 0.00000 0.00557 0.00558 2.81811 R11 2.63173 0.00150 0.00000 0.00397 0.00402 2.63575 R12 2.08250 -0.00008 0.00000 0.00205 0.00207 2.08457 R13 4.08183 0.00075 0.00000 0.01975 0.01978 4.10162 R14 4.56496 0.00019 0.00000 -0.00373 -0.00372 4.56124 R15 5.31808 -0.00018 0.00000 0.02250 0.02253 5.34060 R16 2.12590 0.00113 0.00000 0.00358 0.00358 2.12949 R17 2.12397 -0.00052 0.00000 0.00073 0.00073 2.12471 R18 4.58508 0.00021 0.00000 0.00937 0.00941 4.59449 R19 5.21053 -0.00016 0.00000 0.05063 0.05050 5.26103 R20 5.05610 -0.00076 0.00000 -0.00983 -0.00978 5.04632 R21 4.57446 0.00032 0.00000 0.01590 0.01593 4.59039 R22 5.21501 -0.00010 0.00000 0.04775 0.04772 5.26273 R23 5.05341 -0.00080 0.00000 -0.00598 -0.00596 5.04745 R24 2.07718 0.00041 0.00000 0.00158 0.00158 2.07875 R25 2.63728 0.00260 0.00000 0.00784 0.00785 2.64513 R26 5.00388 0.00051 0.00000 -0.01457 -0.01455 4.98933 R27 5.02717 -0.00049 0.00000 -0.04220 -0.04222 4.98494 R28 2.07696 0.00039 0.00000 0.00186 0.00186 2.07882 R29 4.98404 0.00062 0.00000 -0.00297 -0.00299 4.98105 R30 5.00662 -0.00019 0.00000 -0.03020 -0.03022 4.97640 R31 4.81843 0.00070 0.00000 0.00986 0.00984 4.82827 R32 4.86781 0.00031 0.00000 -0.01986 -0.01983 4.84797 R33 2.06472 0.00011 0.00000 0.00031 0.00032 2.06504 R34 2.66569 -0.00159 0.00000 -0.00833 -0.00835 2.65734 R35 2.81885 -0.00153 0.00000 -0.00852 -0.00855 2.81030 R36 2.06411 0.00004 0.00000 0.00004 0.00007 2.06418 R37 2.81465 -0.00151 0.00000 -0.00641 -0.00641 2.80825 R38 2.66836 -0.00221 0.00000 -0.00787 -0.00777 2.66059 R39 2.30832 -0.00210 0.00000 -0.00297 -0.00299 2.30533 R40 2.66779 -0.00238 0.00000 -0.00811 -0.00805 2.65974 R41 2.30805 -0.00212 0.00000 -0.00299 -0.00300 2.30505 A1 1.98080 -0.00008 0.00000 -0.00019 -0.00019 1.98060 A2 1.86922 0.00008 0.00000 0.00349 0.00347 1.87269 A3 1.93345 -0.00015 0.00000 -0.00771 -0.00772 1.92573 A4 1.90044 0.00042 0.00000 0.00212 0.00213 1.90258 A5 1.92063 -0.00031 0.00000 0.00034 0.00031 1.92094 A6 1.85394 0.00008 0.00000 0.00243 0.00244 1.85638 A7 2.08905 0.00032 0.00000 0.00159 0.00161 2.09066 A8 2.02481 -0.00010 0.00000 -0.00221 -0.00223 2.02258 A9 1.74198 -0.00030 0.00000 0.00279 0.00281 1.74479 A10 2.19771 -0.00025 0.00000 0.00710 0.00712 2.20484 A11 1.38521 -0.00015 0.00000 0.00492 0.00494 1.39016 A12 2.10335 -0.00004 0.00000 0.00097 0.00097 2.10431 A13 2.15365 -0.00054 0.00000 -0.00345 -0.00349 2.15017 A14 1.41511 0.00013 0.00000 -0.00203 -0.00202 1.41310 A15 1.48689 0.00022 0.00000 -0.00292 -0.00292 1.48397 A16 0.86963 -0.00018 0.00000 0.00176 0.00176 0.87138 A17 2.08375 0.00039 0.00000 0.00456 0.00450 2.08825 A18 2.02003 -0.00006 0.00000 0.00183 0.00180 2.02183 A19 1.75374 -0.00038 0.00000 -0.00470 -0.00466 1.74908 A20 2.21563 -0.00039 0.00000 -0.00379 -0.00379 2.21184 A21 1.39186 -0.00023 0.00000 0.00025 0.00026 1.39212 A22 2.10141 -0.00002 0.00000 0.00206 0.00192 2.10332 A23 2.17089 -0.00072 0.00000 -0.01457 -0.01456 2.15634 A24 1.41426 0.00003 0.00000 -0.00313 -0.00313 1.41113 A25 1.49059 0.00019 0.00000 -0.00458 -0.00459 1.48601 A26 0.87854 -0.00026 0.00000 -0.00352 -0.00354 0.87500 A27 1.98096 -0.00012 0.00000 -0.00073 -0.00073 1.98023 A28 1.90138 0.00045 0.00000 0.00219 0.00219 1.90357 A29 1.92711 -0.00051 0.00000 -0.00602 -0.00604 1.92107 A30 1.87034 0.00005 0.00000 0.00185 0.00186 1.87220 A31 1.92393 0.00008 0.00000 0.00030 0.00028 1.92420 A32 1.85480 0.00008 0.00000 0.00298 0.00300 1.85780 A33 1.85252 0.00001 0.00000 0.00569 0.00569 1.85821 A34 1.94645 0.00013 0.00000 0.00423 0.00422 1.95067 A35 2.18441 -0.00017 0.00000 0.00740 0.00740 2.19180 A36 0.84879 -0.00084 0.00000 -0.00732 -0.00733 0.84146 A37 1.85406 -0.00011 0.00000 0.00405 0.00407 1.85813 A38 1.94115 0.00015 0.00000 0.00809 0.00804 1.94919 A39 2.19059 -0.00037 0.00000 0.00212 0.00214 2.19273 A40 0.84856 -0.00088 0.00000 -0.00757 -0.00757 0.84099 A41 2.10890 -0.00002 0.00000 -0.00054 -0.00054 2.10836 A42 2.06164 -0.00021 0.00000 -0.00072 -0.00074 2.06090 A43 2.09922 0.00020 0.00000 0.00126 0.00127 2.10049 A44 2.01543 0.00017 0.00000 -0.00105 -0.00106 2.01437 A45 1.60140 0.00016 0.00000 -0.00350 -0.00350 1.59790 A46 1.56740 -0.00039 0.00000 0.00192 0.00190 1.56931 A47 1.81055 -0.00039 0.00000 0.00373 0.00374 1.81429 A48 2.05918 -0.00014 0.00000 0.00073 0.00071 2.05989 A49 2.10866 0.00001 0.00000 0.00035 0.00036 2.10902 A50 2.10149 0.00011 0.00000 -0.00064 -0.00065 2.10084 A51 1.57987 -0.00045 0.00000 -0.00514 -0.00514 1.57473 A52 1.82636 -0.00043 0.00000 -0.00411 -0.00412 1.82224 A53 2.01459 0.00017 0.00000 -0.00005 -0.00008 2.01451 A54 1.59873 0.00017 0.00000 -0.00152 -0.00151 1.59721 A55 1.87683 0.00055 0.00000 0.00033 0.00031 1.87714 A56 0.86244 0.00016 0.00000 0.00117 0.00114 0.86358 A57 1.56922 0.00040 0.00000 0.00075 0.00077 1.56998 A58 2.27674 0.00037 0.00000 0.00739 0.00737 2.28411 A59 1.30281 -0.00021 0.00000 -0.00883 -0.00882 1.29399 A60 2.31964 0.00046 0.00000 0.00014 0.00012 2.31976 A61 1.55905 0.00014 0.00000 0.00332 0.00333 1.56239 A62 2.19727 0.00006 0.00000 0.00157 0.00155 2.19881 A63 2.10447 0.00011 0.00000 0.00315 0.00316 2.10763 A64 1.86758 -0.00033 0.00000 -0.00082 -0.00084 1.86675 A65 1.86850 0.00059 0.00000 0.00463 0.00462 1.87312 A66 0.85618 0.00018 0.00000 0.00432 0.00432 0.86050 A67 1.56666 0.00044 0.00000 0.00250 0.00249 1.56915 A68 2.26541 0.00047 0.00000 0.01367 0.01368 2.27909 A69 2.30672 0.00051 0.00000 0.00682 0.00681 2.31353 A70 1.30753 -0.00019 0.00000 -0.00924 -0.00924 1.29830 A71 1.55087 0.00020 0.00000 0.00750 0.00749 1.55836 A72 2.20352 -0.00008 0.00000 -0.00371 -0.00366 2.19986 A73 1.87039 -0.00033 0.00000 -0.00194 -0.00202 1.86836 A74 2.10259 0.00022 0.00000 0.00495 0.00499 2.10758 A75 0.83328 0.00024 0.00000 -0.00212 -0.00214 0.83114 A76 2.05532 0.00072 0.00000 0.01540 0.01537 2.07069 A77 1.82339 0.00000 0.00000 -0.00364 -0.00362 1.81977 A78 1.62596 0.00031 0.00000 -0.00918 -0.00919 1.61677 A79 1.89965 0.00047 0.00000 0.00369 0.00377 1.90342 A80 2.35490 0.00003 0.00000 0.00108 0.00096 2.35587 A81 2.02845 -0.00049 0.00000 -0.00482 -0.00477 2.02368 A82 0.83505 0.00026 0.00000 -0.00238 -0.00238 0.83267 A83 2.05410 0.00082 0.00000 0.01697 0.01699 2.07109 A84 1.83396 -0.00012 0.00000 -0.00931 -0.00927 1.82469 A85 1.61834 0.00044 0.00000 -0.00417 -0.00418 1.61416 A86 1.89964 0.00053 0.00000 0.00408 0.00411 1.90375 A87 2.35447 -0.00003 0.00000 0.00123 0.00116 2.35563 A88 2.02891 -0.00049 0.00000 -0.00533 -0.00529 2.02362 A89 0.85842 0.00010 0.00000 -0.00894 -0.00887 0.84956 A90 1.76691 0.00012 0.00000 -0.01768 -0.01765 1.74926 A91 1.76755 0.00017 0.00000 -0.01773 -0.01772 1.74983 A92 1.88736 -0.00034 0.00000 -0.00464 -0.00490 1.88246 D1 -0.57123 -0.00001 0.00000 -0.00207 -0.00208 -0.57332 D2 2.95037 -0.00047 0.00000 -0.00322 -0.00323 2.94714 D3 1.15002 -0.00040 0.00000 -0.00114 -0.00114 1.14887 D4 1.23863 -0.00042 0.00000 -0.00289 -0.00290 1.23573 D5 1.56718 -0.00067 0.00000 -0.00311 -0.00313 1.56405 D6 1.52661 0.00053 0.00000 0.00284 0.00284 1.52945 D7 -1.23498 0.00006 0.00000 0.00170 0.00169 -1.23328 D8 -3.03533 0.00013 0.00000 0.00377 0.00378 -3.03155 D9 -2.94671 0.00011 0.00000 0.00202 0.00202 -2.94469 D10 -2.61817 -0.00013 0.00000 0.00181 0.00180 -2.61637 D11 -2.74201 0.00059 0.00000 0.00369 0.00368 -2.73834 D12 0.77959 0.00013 0.00000 0.00254 0.00253 0.78212 D13 -1.02076 0.00019 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-0.34293 D123 -0.00380 0.00000 0.00000 0.00118 0.00118 -0.00263 D124 -1.44061 -0.00002 0.00000 0.00088 0.00087 -1.43973 D125 2.16938 0.00001 0.00000 -0.00166 -0.00167 2.16771 D126 -2.15247 0.00013 0.00000 0.00261 0.00261 -2.14985 D127 2.68117 -0.00008 0.00000 -0.00133 -0.00134 2.67983 D128 0.00798 -0.00004 0.00000 -0.00387 -0.00388 0.00410 D129 1.96931 0.00007 0.00000 0.00040 0.00040 1.96971 D130 1.03544 -0.00003 0.00000 -0.00179 -0.00173 1.03371 D131 -2.67755 0.00001 0.00000 -0.00070 -0.00068 -2.67823 D132 0.00801 -0.00004 0.00000 -0.00390 -0.00391 0.00410 D133 -1.95577 -0.00010 0.00000 -0.00608 -0.00610 -1.96188 D134 1.43470 0.00008 0.00000 0.00306 0.00307 1.43777 D135 -2.16293 0.00003 0.00000 -0.00015 -0.00015 -2.16308 D136 2.15648 -0.00003 0.00000 -0.00233 -0.00235 2.15413 D137 -1.02971 -0.00015 0.00000 -0.00409 -0.00409 -1.03380 D138 -0.00442 0.00001 0.00000 0.00215 0.00216 -0.00226 D139 0.46551 0.00031 0.00000 0.00440 0.00442 0.46992 D140 -0.01256 -0.00005 0.00000 0.00186 0.00187 -0.01069 D141 1.78901 0.00005 0.00000 -0.01097 -0.01096 1.77805 D142 -1.83769 -0.00029 0.00000 -0.01088 -0.01086 -1.84855 D143 -0.47415 -0.00028 0.00000 -0.00022 -0.00021 -0.47435 D144 -0.00422 0.00002 0.00000 0.00203 0.00205 -0.00217 D145 -0.48229 -0.00034 0.00000 -0.00051 -0.00051 -0.48279 D146 1.31929 -0.00024 0.00000 -0.01334 -0.01333 1.30595 D147 -2.30742 -0.00058 0.00000 -0.01325 -0.01323 -2.32065 D148 0.00001 0.00007 0.00000 0.00372 0.00373 0.00375 D149 0.46994 0.00037 0.00000 0.00597 0.00599 0.47593 D150 -0.00812 0.00000 0.00000 0.00343 0.00343 -0.00469 D151 1.79345 0.00011 0.00000 -0.00940 -0.00939 1.78406 D152 -1.83326 -0.00024 0.00000 -0.00932 -0.00929 -1.84255 D153 -1.79918 -0.00009 0.00000 0.01657 0.01657 -1.78260 D154 -1.32925 0.00021 0.00000 0.01882 0.01883 -1.31043 D155 -1.80732 -0.00015 0.00000 0.01628 0.01627 -1.79104 D156 -0.00574 -0.00005 0.00000 0.00344 0.00345 -0.00230 D157 2.65074 -0.00040 0.00000 0.00353 0.00355 2.65428 D158 1.84159 0.00020 0.00000 0.00786 0.00786 1.84945 D159 2.31151 0.00050 0.00000 0.01011 0.01012 2.32163 D160 1.83345 0.00014 0.00000 0.00757 0.00756 1.84101 D161 -2.64816 0.00024 0.00000 -0.00526 -0.00526 -2.65343 D162 0.00832 -0.00011 0.00000 -0.00517 -0.00516 0.00315 D163 0.26643 0.00009 0.00000 0.00536 0.00538 0.27181 D164 1.81677 0.00060 0.00000 0.02129 0.02133 1.83811 D165 -1.30387 -0.00022 0.00000 0.02222 0.02226 -1.28161 D166 0.79211 0.00009 0.00000 0.00237 0.00235 0.79446 D167 2.34246 0.00061 0.00000 0.01829 0.01830 2.36076 D168 -0.77818 -0.00021 0.00000 0.01922 0.01922 -0.75896 D169 2.04296 -0.00009 0.00000 -0.00663 -0.00664 2.03632 D170 -2.68988 0.00042 0.00000 0.00929 0.00932 -2.68056 D171 0.47266 -0.00040 0.00000 0.01022 0.01024 0.48290 D172 -1.56588 -0.00038 0.00000 0.00106 0.00105 -1.56482 D173 -0.01553 0.00014 0.00000 0.01698 0.01701 0.00148 D174 -3.13618 -0.00068 0.00000 0.01791 0.01793 -3.11824 D175 -0.27706 -0.00008 0.00000 0.00061 0.00061 -0.27646 D176 -1.82373 -0.00053 0.00000 -0.01732 -0.01733 -1.84106 D177 1.29620 0.00019 0.00000 -0.01991 -0.01993 1.27627 D178 -0.79320 -0.00007 0.00000 -0.00029 -0.00030 -0.79349 D179 -2.33987 -0.00051 0.00000 -0.01823 -0.01824 -2.35810 D180 0.78007 0.00021 0.00000 -0.02081 -0.02084 0.75923 D181 1.54818 0.00048 0.00000 0.00964 0.00962 1.55780 D182 0.00151 0.00003 0.00000 -0.00830 -0.00831 -0.00681 D183 3.12144 0.00075 0.00000 -0.01088 -0.01092 3.11053 D184 -2.04489 0.00007 0.00000 0.00699 0.00697 -2.03792 D185 2.69162 -0.00037 0.00000 -0.01095 -0.01096 2.68066 D186 -0.47163 0.00035 0.00000 -0.01353 -0.01357 -0.48519 D187 0.14944 -0.00008 0.00000 0.01097 0.01098 0.16041 D188 -0.95352 -0.00030 0.00000 0.02579 0.02581 -0.92771 D189 1.09166 0.00028 0.00000 0.00422 0.00418 1.09584 D190 -0.01129 0.00006 0.00000 0.01904 0.01901 0.00771 D191 -2.03284 -0.00030 0.00000 0.00621 0.00617 -2.02667 D192 -3.13580 -0.00052 0.00000 0.02102 0.02100 -3.11480 D193 -0.16432 0.00020 0.00000 -0.00201 -0.00205 -0.16637 D194 0.94418 0.00039 0.00000 -0.02037 -0.02038 0.92379 D195 -1.09202 -0.00030 0.00000 -0.00388 -0.00389 -1.09591 D196 0.01648 -0.00012 0.00000 -0.02224 -0.02222 -0.00574 D197 2.03303 0.00035 0.00000 -0.00455 -0.00455 2.02848 D198 3.14152 0.00053 0.00000 -0.02291 -0.02288 3.11864 Item Value Threshold Converged? Maximum Force 0.002602 0.000450 NO RMS Force 0.000508 0.000300 NO Maximum Displacement 0.042720 0.001800 NO RMS Displacement 0.005374 0.001200 NO Predicted change in Energy=-1.998612D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.968737 0.761200 1.430680 2 6 0 1.349244 1.364505 0.122247 3 6 0 1.362740 -1.346357 0.105188 4 6 0 0.979338 -0.762266 1.422669 5 1 0 1.708316 1.129415 2.197176 6 1 0 -0.039289 1.138207 1.756438 7 1 0 1.727152 -1.129182 2.181612 8 1 0 -0.022484 -1.156779 1.746496 9 6 0 2.275813 0.719186 -0.694206 10 1 0 2.865551 1.283112 -1.431947 11 6 0 2.284252 -0.680504 -0.702813 12 1 0 2.881904 -1.228511 -1.446213 13 1 0 1.204697 -2.432661 -0.003472 14 1 0 1.172924 2.448085 0.022474 15 6 0 -0.320620 -0.704112 -1.105108 16 1 0 0.041955 -1.341796 -1.915078 17 6 0 -0.332559 0.702039 -1.102833 18 1 0 0.020542 1.349069 -1.908954 19 6 0 -1.451833 1.126834 -0.222404 20 6 0 -1.436647 -1.148748 -0.228533 21 8 0 -2.099253 -0.016975 0.282378 22 8 0 -1.893174 2.199933 0.154295 23 8 0 -1.866058 -2.229695 0.138920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490221 0.000000 3 C 2.520707 2.710949 0.000000 4 C 1.523524 2.520135 1.491280 0.000000 5 H 1.126977 2.118851 3.259645 2.170191 0.000000 6 H 1.124442 2.156343 3.296266 2.181926 1.802346 7 H 2.170861 3.256113 2.119316 1.126875 2.258730 8 H 2.181949 3.297984 2.156080 1.124346 2.902666 9 C 2.495066 1.393399 2.395663 2.890797 2.974968 10 H 3.473461 2.172862 3.396370 3.986252 3.812263 11 C 2.891520 2.395209 1.394780 2.495428 3.466620 12 H 3.986938 3.396004 2.174533 3.473849 4.495711 13 H 3.509019 3.801995 1.103105 2.207914 4.217211 14 H 2.206879 1.102356 3.800087 3.507759 2.599012 15 C 3.199969 2.928143 2.170483 2.843050 4.287597 16 H 4.059016 3.630945 2.413704 3.514982 5.078807 17 C 2.848782 2.183608 2.920493 3.200535 3.903573 18 H 3.521053 2.427234 3.622648 4.059155 4.444900 19 C 2.953901 2.832191 3.761091 3.490782 3.980065 20 C 3.490954 3.768378 2.826126 2.951749 4.578743 21 O 3.367003 3.718367 3.712687 3.366518 4.413416 22 O 3.448136 3.348468 4.814515 4.316795 4.276693 23 O 4.318583 4.822522 3.347620 3.449296 5.319417 6 7 8 9 10 6 H 0.000000 7 H 2.905537 0.000000 8 H 2.295069 1.803140 0.000000 9 C 3.397195 3.462344 3.841672 0.000000 10 H 4.315657 4.491428 4.939263 1.100029 0.000000 11 C 3.841155 2.971798 3.398086 1.399742 2.173783 12 H 4.938795 3.808469 4.316713 2.174025 2.511717 13 H 4.170837 2.597423 2.489224 3.399785 4.313460 14 H 2.488347 4.214959 4.170887 2.172346 2.517437 15 C 3.414928 3.895714 2.902661 2.989328 3.769293 16 H 4.431371 4.434858 3.666812 3.275407 3.885389 17 C 2.907177 4.287583 3.416143 2.640241 3.267089 18 H 3.671939 5.078088 4.432092 2.637917 2.885474 19 C 2.431301 4.579830 3.336839 3.779433 4.486337 20 C 3.335098 3.977287 2.429128 4.181912 5.086360 21 O 2.784016 4.414235 2.784917 4.542779 5.410953 22 O 2.670396 5.319754 4.159580 4.504777 5.099234 23 O 4.158872 4.277251 2.670995 5.152193 6.098817 11 12 13 14 15 11 C 0.000000 12 H 1.100065 0.000000 13 H 2.173608 2.518829 0.000000 14 H 3.398406 4.312193 4.880918 0.000000 15 C 2.635860 3.263051 2.555010 3.665850 0.000000 16 H 2.633399 2.880620 2.489215 4.404134 1.092773 17 C 2.986494 3.765330 3.660341 2.565438 1.406204 18 H 3.270829 3.878845 4.397108 2.503244 2.231168 19 C 4.177989 5.081991 4.446918 2.948731 2.326193 20 C 3.780117 4.487649 2.945469 4.450850 1.487146 21 O 4.541584 5.409969 4.102845 4.105022 2.358137 22 O 5.146109 6.092390 5.575179 3.078946 3.534473 23 O 4.509278 5.104720 3.080748 5.579480 2.502677 16 17 18 19 20 16 H 0.000000 17 C 2.230979 0.000000 18 H 2.690958 1.092318 0.000000 19 C 3.345248 1.486061 2.249828 0.000000 20 C 2.251214 2.325688 3.344593 2.275640 0.000000 21 O 3.341966 2.357328 3.340889 1.407926 1.407475 22 O 4.535513 2.501914 2.939944 1.219929 3.401270 23 O 2.940712 3.533927 4.534380 3.401239 1.219780 21 22 23 21 O 0.000000 22 O 2.230147 0.000000 23 O 2.229595 4.429738 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 -0.967763 -0.759271 1.442486 2 6 0 -1.373441 -1.353309 0.137379 3 6 0 -1.361212 1.357606 0.131764 4 6 0 -0.963884 0.764247 1.440951 5 1 0 -1.699361 -1.123714 2.218387 6 1 0 0.041335 -1.147251 1.751617 7 1 0 -1.696783 1.135007 2.212471 8 1 0 0.046376 1.147813 1.751443 9 6 0 -2.305817 -0.695704 -0.662490 10 1 0 -2.911833 -1.250821 -1.393691 11 6 0 -2.300971 0.704027 -0.665166 12 1 0 -2.904329 1.260882 -1.397297 13 1 0 -1.194400 2.442812 0.025266 14 1 0 -1.209015 -2.438081 0.030497 15 6 0 0.297740 0.704562 -1.106140 16 1 0 -0.070708 1.349137 -1.907965 17 6 0 0.296237 -0.701636 -1.109874 18 1 0 -0.074992 -1.341812 -1.913318 19 6 0 1.424352 -1.140838 -0.247994 20 6 0 1.430883 1.134790 -0.244461 21 8 0 2.090134 -0.005420 0.251820 22 8 0 1.860940 -2.219696 0.117631 23 8 0 1.876047 2.210015 0.121031 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197336 0.8822040 0.6775194 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 470.6673460269 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) = -0.503019719141E-01 A.U. after 14 cycles Convg = 0.6246D-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 0.000060214 -0.000796637 -0.000529643 2 6 0.002084267 -0.000078700 0.000783480 3 6 0.003238455 0.000135926 0.001161944 4 6 0.000053611 0.000479363 -0.001238592 5 1 -0.000448478 0.000042831 -0.000413658 6 1 0.000340357 -0.000119030 -0.000309791 7 1 -0.000509716 0.000021767 -0.000384275 8 1 0.000366018 0.000152294 -0.000145898 9 6 -0.001136863 -0.000779240 0.000403208 10 1 -0.000179552 -0.000311145 0.000314325 11 6 -0.001607313 0.000336444 0.001019743 12 1 -0.000295346 0.000309878 0.000381954 13 1 0.000138291 0.000604270 0.000155384 14 1 0.000117327 -0.000134153 0.000112165 15 6 -0.000328113 -0.001085961 -0.002316479 16 1 -0.000402439 -0.000209783 0.000055277 17 6 0.000153277 0.001172557 -0.002010965 18 1 0.000036714 0.000314341 0.000190625 19 6 0.000925777 0.001435023 0.001398758 20 6 0.001111931 -0.001293848 0.001170551 21 8 -0.001467293 0.000100669 0.001189885 22 8 -0.001161492 0.002038798 -0.000525066 23 8 -0.001089635 -0.002335667 -0.000462931 ------------------------------------------------------------------- Cartesian Forces: Max 0.003238455 RMS 0.000972913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001967744 RMS 0.000336574 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 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03869 -0.00175 0.00583 0.01041 0.01391 Eigenvalues --- 0.01628 0.01965 0.02111 0.02417 0.02495 Eigenvalues --- 0.02735 0.02923 0.03033 0.03102 0.03245 Eigenvalues --- 0.03277 0.03376 0.03603 0.03676 0.04021 Eigenvalues --- 0.04037 0.04067 0.04530 0.04931 0.05111 Eigenvalues --- 0.05282 0.05854 0.06553 0.06921 0.07355 Eigenvalues --- 0.07366 0.08101 0.08136 0.08378 0.09240 Eigenvalues --- 0.09380 0.11541 0.12382 0.13311 0.13832 Eigenvalues --- 0.14759 0.16106 0.17172 0.22068 0.24545 Eigenvalues --- 0.25844 0.27471 0.28644 0.28943 0.29600 Eigenvalues --- 0.29937 0.30781 0.32314 0.35119 0.35439 Eigenvalues --- 0.36674 0.36743 0.36855 0.37435 0.40291 Eigenvalues --- 0.51129 0.90536 0.91667 Eigenvectors required to have negative eigenvalues: R7 R13 R32 R8 R9 1 0.35398 0.29151 0.22057 0.17580 0.17571 R31 D161 D157 R15 R14 1 0.16653 -0.15818 0.15702 0.13683 0.12777 RFO step: Lambda0=4.007829307D-05 Lambda=-1.75109696D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.573 Iteration 1 RMS(Cart)= 0.01181701 RMS(Int)= 0.00039275 Iteration 2 RMS(Cart)= 0.00027975 RMS(Int)= 0.00025762 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00025762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81611 -0.00087 0.00000 0.00502 0.00472 2.82083 R2 2.87904 -0.00030 0.00000 0.00024 -0.00052 2.87853 R3 2.12968 -0.00056 0.00000 0.00244 0.00244 2.13212 R4 2.12489 0.00013 0.00000 0.00198 0.00164 2.12653 R5 2.63314 -0.00095 0.00000 0.00222 0.00224 2.63539 R6 2.08315 -0.00002 0.00000 0.00083 0.00072 2.08387 R7 4.12642 0.00014 0.00000 0.03624 0.03649 4.16291 R8 4.58681 0.00023 0.00000 0.06155 0.06156 4.64837 R9 5.35206 0.00031 0.00000 -0.03894 -0.03916 5.31291 R10 2.81811 -0.00106 0.00000 0.00712 0.00697 2.82508 R11 2.63575 -0.00139 0.00000 0.00480 0.00491 2.64066 R12 2.08457 -0.00039 0.00000 0.00022 0.00028 2.08484 R13 4.10162 0.00039 0.00000 -0.02446 -0.02434 4.07728 R14 4.56124 0.00043 0.00000 0.00958 0.00962 4.57086 R15 5.34060 0.00044 0.00000 -0.06617 -0.06619 5.27441 R16 2.12949 -0.00060 0.00000 0.00243 0.00243 2.13192 R17 2.12471 0.00016 0.00000 0.00144 0.00121 2.12591 R18 4.59449 -0.00042 0.00000 -0.03893 -0.03837 4.55612 R19 5.26103 0.00017 0.00000 -0.16368 -0.16425 5.09678 R20 5.04632 0.00077 0.00000 -0.00325 -0.00342 5.04290 R21 4.59039 -0.00043 0.00000 -0.05119 -0.05073 4.53966 R22 5.26273 0.00028 0.00000 -0.15312 -0.15328 5.10945 R23 5.04745 0.00076 0.00000 -0.01295 -0.01315 5.03429 R24 2.07875 -0.00047 0.00000 0.00133 0.00133 2.08008 R25 2.64513 -0.00071 0.00000 0.00572 0.00603 2.65116 R26 4.98933 -0.00037 0.00000 0.01588 0.01600 5.00533 R27 4.98494 0.00017 0.00000 0.04757 0.04752 5.03246 R28 2.07882 -0.00057 0.00000 0.00125 0.00125 2.08007 R29 4.98105 -0.00041 0.00000 -0.00091 -0.00086 4.98019 R30 4.97640 0.00021 0.00000 0.03707 0.03709 5.01349 R31 4.82827 -0.00001 0.00000 -0.01516 -0.01513 4.81314 R32 4.84797 0.00000 0.00000 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-0.06280 3.10559 D193 -0.16637 0.00005 0.00000 0.01801 0.01792 -0.14845 D194 0.92379 -0.00022 0.00000 0.07189 0.07123 0.99502 D195 -1.09591 0.00015 0.00000 0.00484 0.00551 -1.09040 D196 -0.00574 -0.00011 0.00000 0.05871 0.05881 0.05307 D197 2.02848 0.00014 0.00000 0.01374 0.01431 2.04279 D198 3.11864 -0.00013 0.00000 0.06761 0.06761 -3.09693 Item Value Threshold Converged? Maximum Force 0.001968 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.116675 0.001800 NO RMS Displacement 0.011829 0.001200 NO Predicted change in Energy=-2.145579D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.955615 0.761933 1.430151 2 6 0 1.350453 1.369840 0.125251 3 6 0 1.349792 -1.342837 0.095237 4 6 0 0.966477 -0.761230 1.418012 5 1 0 1.691845 1.126135 2.203657 6 1 0 -0.052689 1.135303 1.762180 7 1 0 1.717528 -1.129114 2.175200 8 1 0 -0.031735 -1.161338 1.748279 9 6 0 2.278255 0.724254 -0.691617 10 1 0 2.876699 1.288913 -1.422805 11 6 0 2.283520 -0.678611 -0.704528 12 1 0 2.888756 -1.227293 -1.442248 13 1 0 1.196125 -2.430364 -0.008854 14 1 0 1.171517 2.453301 0.024650 15 6 0 -0.319439 -0.708403 -1.115715 16 1 0 0.028090 -1.348353 -1.930509 17 6 0 -0.334991 0.695346 -1.122622 18 1 0 0.005300 1.342382 -1.933992 19 6 0 -1.429148 1.123106 -0.217241 20 6 0 -1.417159 -1.146734 -0.214207 21 8 0 -2.037511 -0.014792 0.343690 22 8 0 -1.886954 2.195361 0.139497 23 8 0 -1.869098 -2.222807 0.137546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492720 0.000000 3 C 2.523377 2.712844 0.000000 4 C 1.523250 2.521929 1.494969 0.000000 5 H 1.128268 2.120310 3.264699 2.169226 0.000000 6 H 1.125310 2.168721 3.299520 2.180364 1.799551 7 H 2.170638 3.252969 2.123006 1.128163 2.255575 8 H 2.185186 3.309309 2.161969 1.124985 2.900109 9 C 2.500540 1.394587 2.398760 2.894470 2.981274 10 H 3.479602 2.175421 3.400295 3.990273 3.818587 11 C 2.897474 2.399021 1.397380 2.499321 3.473432 12 H 3.993086 3.401254 2.178445 3.477565 4.501538 13 H 3.509892 3.805700 1.103251 2.207871 4.217775 14 H 2.209700 1.102736 3.800978 3.509517 2.603878 15 C 3.204541 2.940685 2.157601 2.841855 4.292904 16 H 4.075248 3.655594 2.418795 3.526737 5.097303 17 C 2.861249 2.202918 2.911334 3.204723 3.918899 18 H 3.543654 2.459812 3.624339 4.072466 4.473404 19 C 2.920863 2.811469 3.728408 3.458871 3.949855 20 C 3.460778 3.756069 2.791099 2.914528 4.547297 21 O 3.277575 3.666500 3.646814 3.276474 4.320797 22 O 3.435215 3.341032 4.795553 4.303266 4.267529 23 O 4.307959 4.824187 3.337273 3.437483 5.307028 6 7 8 9 10 6 H 0.000000 7 H 2.903763 0.000000 8 H 2.296779 1.800895 0.000000 9 C 3.409308 3.459484 3.852870 0.000000 10 H 4.330016 4.487335 4.951616 1.100732 0.000000 11 C 3.851338 2.969198 3.407301 1.402934 2.176909 12 H 4.949981 3.803597 4.325862 2.178232 2.516310 13 H 4.172538 2.595228 2.491101 3.404231 4.319330 14 H 2.500961 4.213869 4.181427 2.174284 2.521621 15 C 3.428219 3.893117 2.913826 2.996728 3.781385 16 H 4.450958 4.445122 3.684024 3.300575 3.915037 17 C 2.931780 4.291517 3.432391 2.648708 3.279845 18 H 3.702423 5.091707 4.452989 2.663063 2.917038 19 C 2.410995 4.549488 3.321854 3.758850 4.474505 20 C 3.312941 3.941554 2.402283 4.169485 5.082352 21 O 2.697100 4.323940 2.703807 4.499321 5.382343 22 O 2.668586 5.309285 4.159019 4.494872 5.094589 23 O 4.149178 4.267562 2.664034 5.154922 6.106511 11 12 13 14 15 11 C 0.000000 12 H 1.100724 0.000000 13 H 2.176012 2.523291 0.000000 14 H 3.402518 4.318272 4.883842 0.000000 15 C 2.635405 3.266250 2.547003 3.676922 0.000000 16 H 2.653026 2.904559 2.495558 4.425229 1.092796 17 C 2.986496 3.767127 3.654430 2.583835 1.403852 18 H 3.284248 3.893503 4.399754 2.535840 2.231760 19 C 4.155422 5.066489 4.422966 2.931107 2.322312 20 C 3.762258 4.478335 2.918755 4.440558 1.486553 21 O 4.495634 5.378461 4.051626 4.060928 2.358544 22 O 5.134681 6.084726 5.560999 3.071477 3.530511 23 O 4.509753 5.111162 3.075728 5.578896 2.503104 16 17 18 19 20 16 H 0.000000 17 C 2.227379 0.000000 18 H 2.690835 1.092143 0.000000 19 C 3.341697 1.483197 2.247878 0.000000 20 C 2.252796 2.321543 3.343164 2.269873 0.000000 21 O 3.349191 2.356468 3.347064 1.406969 1.406193 22 O 4.528823 2.500316 2.933864 1.219254 3.393436 23 O 2.939532 3.529466 4.529373 3.393312 1.218981 21 22 23 21 O 0.000000 22 O 2.224666 0.000000 23 O 2.224003 4.418205 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 -0.943879 -0.752359 1.447026 2 6 0 -1.377062 -1.349326 0.149260 3 6 0 -1.333935 1.363091 0.127875 4 6 0 -0.930789 0.770818 1.439980 5 1 0 -1.668540 -1.107597 2.235482 6 1 0 0.065449 -1.142810 1.755456 7 1 0 -1.658986 1.147863 2.214781 8 1 0 0.080711 1.153910 1.749334 9 6 0 -2.312301 -0.686256 -0.644803 10 1 0 -2.935653 -1.238786 -1.364354 11 6 0 -2.295545 0.716554 -0.653128 12 1 0 -2.908130 1.277349 -1.375514 13 1 0 -1.165334 2.448410 0.023870 14 1 0 -1.217640 -2.435121 0.041273 15 6 0 0.297840 0.706605 -1.121756 16 1 0 -0.057385 1.354851 -1.926613 17 6 0 0.290915 -0.697181 -1.133474 18 1 0 -0.077459 -1.335880 -1.939167 19 6 0 1.397866 -1.145400 -0.253910 20 6 0 1.422037 1.124320 -0.243386 21 8 0 2.036487 -0.019261 0.297032 22 8 0 1.846336 -2.226019 0.089187 23 8 0 1.898688 2.191858 0.101699 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2190703 0.8903654 0.6841902 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 471.3455053033 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) = -0.499718100734E-01 A.U. after 15 cycles Convg = 0.3008D-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 0.001498661 -0.000390585 -0.001172369 2 6 0.002321752 -0.002187394 0.000274174 3 6 0.005916371 0.001720119 0.002446486 4 6 0.001426406 -0.000646083 -0.002695067 5 1 -0.000609793 -0.000016967 -0.001043650 6 1 0.000936874 0.000178757 -0.001533943 7 1 -0.000752661 0.000211228 -0.001146548 8 1 0.000754904 0.000660925 -0.000565250 9 6 -0.002861365 -0.002524360 0.002281407 10 1 -0.000773671 -0.000628400 0.000671719 11 6 -0.003699627 0.002171636 0.002778819 12 1 -0.000924347 0.000728767 0.000733039 13 1 0.000064866 0.000772340 -0.000203607 14 1 0.000205588 -0.000690947 0.000126443 15 6 -0.000276679 -0.002329800 -0.003409745 16 1 -0.000180840 -0.000525470 0.000215882 17 6 0.001039636 0.003278683 -0.002074148 18 1 0.000873531 0.000144923 0.000754186 19 6 -0.000086670 0.002920993 0.001721894 20 6 0.000326020 -0.002426310 0.001605488 21 8 -0.002960046 -0.000148173 -0.000195816 22 8 -0.001252032 0.004830809 0.000259794 23 8 -0.000986875 -0.005104690 0.000170813 ------------------------------------------------------------------- Cartesian Forces: Max 0.005916371 RMS 0.001872763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003694899 RMS 0.000785716 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 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03888 0.00065 0.00333 0.00970 0.01380 Eigenvalues --- 0.01678 0.01852 0.02058 0.02158 0.02472 Eigenvalues --- 0.02543 0.02939 0.03033 0.03067 0.03215 Eigenvalues --- 0.03271 0.03385 0.03595 0.03677 0.03997 Eigenvalues --- 0.04033 0.04066 0.04555 0.04970 0.05161 Eigenvalues --- 0.05288 0.05838 0.06586 0.06881 0.07347 Eigenvalues --- 0.07403 0.08035 0.08103 0.08413 0.09093 Eigenvalues --- 0.09390 0.11308 0.12583 0.13227 0.13598 Eigenvalues --- 0.14634 0.16263 0.17219 0.22273 0.24642 Eigenvalues --- 0.26068 0.27506 0.28603 0.28937 0.29723 Eigenvalues --- 0.29917 0.30742 0.32296 0.35227 0.35440 Eigenvalues --- 0.36507 0.36855 0.37170 0.38160 0.40445 Eigenvalues --- 0.51651 0.90198 0.91531 Eigenvectors required to have negative eigenvalues: R7 R13 R32 R31 R8 1 0.34783 0.32402 0.21981 0.19777 0.18826 R14 R9 D161 R15 D157 1 0.17273 0.16584 -0.15244 0.14954 0.14800 RFO step: Lambda0=1.070084154D-04 Lambda=-8.86768950D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00930305 RMS(Int)= 0.00019415 Iteration 2 RMS(Cart)= 0.00012986 RMS(Int)= 0.00012840 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82083 -0.00347 0.00000 -0.00229 -0.00244 2.81839 R2 2.87853 -0.00058 0.00000 -0.00296 -0.00328 2.87525 R3 2.13212 -0.00112 0.00000 -0.00307 -0.00307 2.12905 R4 2.12653 0.00029 0.00000 -0.00171 -0.00191 2.12462 R5 2.63539 -0.00301 0.00000 0.00167 0.00170 2.63709 R6 2.08387 -0.00015 0.00000 -0.00045 -0.00057 2.08330 R7 4.16291 -0.00007 0.00000 -0.07977 -0.07972 4.08319 R8 4.64837 0.00003 0.00000 -0.07340 -0.07325 4.57512 R9 5.31291 0.00050 0.00000 -0.00901 -0.00914 5.30377 R10 2.82508 -0.00369 0.00000 -0.00834 -0.00837 2.81671 R11 2.64066 -0.00353 0.00000 -0.00584 -0.00568 2.63499 R12 2.08484 -0.00035 0.00000 -0.00205 -0.00199 2.08285 R13 4.07728 0.00069 0.00000 0.04660 0.04658 4.12385 R14 4.57086 0.00070 0.00000 0.02943 0.02956 4.60042 R15 5.27441 0.00090 0.00000 0.05994 0.05990 5.33432 R16 2.13192 -0.00134 0.00000 -0.00253 -0.00253 2.12939 R17 2.12591 0.00039 0.00000 -0.00075 -0.00080 2.12511 R18 4.55612 -0.00090 0.00000 0.00678 0.00704 4.56316 R19 5.09678 0.00088 0.00000 0.09450 0.09422 5.19100 R20 5.04290 0.00149 0.00000 0.03073 0.03065 5.07354 R21 4.53966 -0.00081 0.00000 0.02966 0.02984 4.56950 R22 5.10945 0.00109 0.00000 0.09406 0.09404 5.20349 R23 5.03429 0.00143 0.00000 0.03440 0.03436 5.06865 R24 2.08008 -0.00119 0.00000 -0.00203 -0.00203 2.07806 R25 2.65116 -0.00291 0.00000 -0.00883 -0.00857 2.64259 R26 5.00533 -0.00113 0.00000 -0.03776 -0.03772 4.96762 R27 5.03246 0.00000 0.00000 -0.03817 -0.03815 4.99431 R28 2.08007 -0.00136 0.00000 -0.00186 -0.00186 2.07821 R29 4.98019 -0.00109 0.00000 0.00409 0.00402 4.98422 R30 5.01349 0.00026 0.00000 -0.01112 -0.01111 5.00239 R31 4.81314 -0.00014 0.00000 0.04052 0.04052 4.85366 R32 4.88274 -0.00055 0.00000 -0.06500 -0.06490 4.81784 R33 2.06509 -0.00048 0.00000 -0.00116 -0.00125 2.06384 R34 2.65290 0.00294 0.00000 0.00945 0.00920 2.66210 R35 2.80918 0.00109 0.00000 0.00063 0.00050 2.80968 R36 2.06385 -0.00042 0.00000 0.00092 0.00083 2.06468 R37 2.80284 0.00131 0.00000 0.00962 0.00970 2.81254 R38 2.65879 0.00364 0.00000 0.00387 0.00426 2.66304 R39 2.30406 0.00334 0.00000 0.00180 0.00178 2.30584 R40 2.65732 0.00368 0.00000 0.00646 0.00656 2.66388 R41 2.30354 0.00348 0.00000 0.00246 0.00247 2.30601 A1 1.98054 0.00006 0.00000 0.00058 0.00069 1.98122 A2 1.87051 -0.00022 0.00000 0.00000 -0.00001 1.87050 A3 1.93887 -0.00014 0.00000 -0.00961 -0.00971 1.92916 A4 1.90032 -0.00034 0.00000 0.00383 0.00382 1.90413 A5 1.91826 0.00065 0.00000 0.00406 0.00401 1.92227 A6 1.84970 -0.00006 0.00000 0.00138 0.00141 1.85111 A7 2.09381 -0.00078 0.00000 -0.00606 -0.00627 2.08754 A8 2.02301 0.00009 0.00000 -0.00219 -0.00239 2.02062 A9 1.73972 0.00035 0.00000 0.01028 0.01031 1.75003 A10 2.19275 0.00026 0.00000 0.01816 0.01830 2.21105 A11 1.37886 0.00035 0.00000 0.00988 0.01000 1.38887 A12 2.10522 0.00054 0.00000 -0.00213 -0.00217 2.10305 A13 2.14810 0.00049 0.00000 0.01453 0.01440 2.16250 A14 1.41604 -0.00013 0.00000 -0.00116 -0.00116 1.41488 A15 1.48538 -0.00046 0.00000 0.00236 0.00237 1.48775 A16 0.87158 0.00006 0.00000 0.00684 0.00679 0.87837 A17 2.08611 -0.00063 0.00000 0.00508 0.00481 2.09092 A18 2.01669 0.00013 0.00000 0.00688 0.00682 2.02352 A19 1.75569 0.00020 0.00000 -0.01497 -0.01488 1.74081 A20 2.21657 0.00000 0.00000 -0.01785 -0.01780 2.19877 A21 1.38633 0.00022 0.00000 -0.00391 -0.00392 1.38241 A22 2.10323 0.00048 0.00000 0.00050 0.00032 2.10355 A23 2.17192 0.00029 0.00000 -0.02114 -0.02117 2.15075 A24 1.41276 -0.00025 0.00000 0.00266 0.00263 1.41539 A25 1.49143 -0.00047 0.00000 -0.00141 -0.00138 1.49005 A26 0.88357 -0.00014 0.00000 -0.01123 -0.01119 0.87238 A27 1.98002 0.00019 0.00000 0.00117 0.00123 1.98125 A28 1.90231 -0.00035 0.00000 0.00052 0.00052 1.90282 A29 1.92513 0.00032 0.00000 -0.00160 -0.00173 1.92341 A30 1.87162 -0.00030 0.00000 -0.00008 -0.00008 1.87154 A31 1.92720 0.00015 0.00000 0.00311 0.00312 1.93032 A32 1.85219 -0.00005 0.00000 -0.00343 -0.00337 1.84882 A33 1.84173 0.00052 0.00000 0.00741 0.00741 1.84914 A34 1.94199 0.00009 0.00000 0.00146 0.00134 1.94334 A35 2.17520 0.00073 0.00000 0.00675 0.00670 2.18190 A36 0.85497 0.00141 0.00000 -0.00827 -0.00824 0.84673 A37 1.84391 0.00037 0.00000 0.00679 0.00675 1.85066 A38 1.93362 0.00009 0.00000 0.00827 0.00806 1.94168 A39 2.18484 0.00053 0.00000 0.00095 0.00092 2.18576 A40 0.85427 0.00144 0.00000 -0.00837 -0.00831 0.84596 A41 2.10985 -0.00027 0.00000 -0.00101 -0.00108 2.10877 A42 2.06098 0.00061 0.00000 -0.00097 -0.00093 2.06005 A43 2.09995 -0.00027 0.00000 0.00155 0.00159 2.10154 A44 2.01962 -0.00037 0.00000 -0.00193 -0.00195 2.01767 A45 1.60587 -0.00033 0.00000 -0.00533 -0.00535 1.60052 A46 1.56209 0.00061 0.00000 0.01499 0.01494 1.57702 A47 1.80391 0.00059 0.00000 0.01861 0.01859 1.82250 A48 2.05730 0.00077 0.00000 0.00430 0.00424 2.06154 A49 2.11070 -0.00028 0.00000 -0.00260 -0.00260 2.10810 A50 2.10213 -0.00041 0.00000 -0.00101 -0.00096 2.10117 A51 1.57983 0.00056 0.00000 -0.01128 -0.01134 1.56849 A52 1.82709 0.00051 0.00000 -0.01339 -0.01343 1.81365 A53 2.01848 -0.00039 0.00000 0.00182 0.00180 2.02028 A54 1.60270 -0.00032 0.00000 0.00169 0.00170 1.60440 A55 1.88111 -0.00079 0.00000 -0.00825 -0.00833 1.87278 A56 0.86601 -0.00053 0.00000 -0.00538 -0.00537 0.86063 A57 1.57120 -0.00056 0.00000 -0.00437 -0.00437 1.56683 A58 2.26277 -0.00090 0.00000 0.00914 0.00909 2.27186 A59 1.30661 0.00012 0.00000 -0.00262 -0.00259 1.30402 A60 2.32506 -0.00084 0.00000 -0.01272 -0.01274 2.31232 A61 1.54730 -0.00026 0.00000 0.00690 0.00694 1.55424 A62 2.19619 0.00015 0.00000 0.00488 0.00481 2.20101 A63 2.11102 -0.00042 0.00000 -0.00589 -0.00588 2.10514 A64 1.86465 0.00063 0.00000 0.00386 0.00390 1.86855 A65 1.87014 -0.00071 0.00000 0.00793 0.00791 1.87805 A66 0.85672 -0.00033 0.00000 0.00905 0.00910 0.86581 A67 1.56998 -0.00061 0.00000 0.00087 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0.00000 -0.04224 -0.04258 0.95244 D195 -1.09040 0.00046 0.00000 -0.00417 -0.00393 -1.09433 D196 0.05307 -0.00032 0.00000 -0.04085 -0.04082 0.01224 D197 2.04279 0.00011 0.00000 0.00670 0.00693 2.04972 D198 -3.09693 -0.00067 0.00000 -0.02998 -0.02996 -3.12689 Item Value Threshold Converged? Maximum Force 0.003695 0.000450 NO RMS Force 0.000786 0.000300 NO Maximum Displacement 0.068898 0.001800 NO RMS Displacement 0.009290 0.001200 NO Predicted change in Energy=-4.342565D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.962126 0.757955 1.425890 2 6 0 1.338158 1.360368 0.114383 3 6 0 1.369836 -1.350813 0.109282 4 6 0 0.975196 -0.763497 1.421159 5 1 0 1.703598 1.130604 2.187909 6 1 0 -0.043022 1.135372 1.759491 7 1 0 1.718103 -1.126810 2.186553 8 1 0 -0.024463 -1.161481 1.748151 9 6 0 2.272313 0.716042 -0.697766 10 1 0 2.865206 1.280640 -1.431905 11 6 0 2.286128 -0.682281 -0.701739 12 1 0 2.889215 -1.230561 -1.440052 13 1 0 1.213922 -2.436505 0.000662 14 1 0 1.167563 2.445315 0.018712 15 6 0 -0.319633 -0.700786 -1.109476 16 1 0 0.031498 -1.337693 -1.924226 17 6 0 -0.325415 0.707894 -1.100343 18 1 0 0.013826 1.355441 -1.912336 19 6 0 -1.440260 1.131452 -0.209924 20 6 0 -1.426027 -1.147289 -0.222256 21 8 0 -2.073970 -0.014498 0.310760 22 8 0 -1.901013 2.204725 0.143162 23 8 0 -1.871637 -2.229593 0.122923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491427 0.000000 3 C 2.519243 2.711372 0.000000 4 C 1.521515 2.519962 1.490537 0.000000 5 H 1.126642 2.117982 3.254154 2.169354 0.000000 6 H 1.124302 2.159783 3.301587 2.181040 1.798401 7 H 2.168513 3.259494 2.118141 1.126826 2.257461 8 H 2.182073 3.299343 2.160048 1.124559 2.904004 9 C 2.495649 1.395488 2.395346 2.891607 2.970255 10 H 3.473025 2.174681 3.396459 3.986302 3.804589 11 C 2.890340 2.395228 1.394375 2.496364 3.460630 12 H 3.985158 3.396315 2.173340 3.473923 4.488082 13 H 3.507029 3.800607 1.102195 2.207659 4.212850 14 H 2.206704 1.102436 3.802593 3.507184 2.592530 15 C 3.193573 2.914526 2.182250 2.843348 4.280211 16 H 4.059690 3.625303 2.434436 3.523048 5.079179 17 C 2.835863 2.160731 2.928369 3.196021 3.886924 18 H 3.521365 2.421047 3.639989 4.065257 4.440483 19 C 2.930332 2.806632 3.763001 3.476448 3.953916 20 C 3.471255 3.747318 2.822799 2.934958 4.559852 21 O 3.325369 3.683944 3.699478 3.330375 4.370924 22 O 3.454866 3.347536 4.831300 4.326222 4.281115 23 O 4.318955 4.815671 3.358510 3.455331 5.323289 6 7 8 9 10 6 H 0.000000 7 H 2.898518 0.000000 8 H 2.296956 1.797202 0.000000 9 C 3.402165 3.467355 3.844839 0.000000 10 H 4.320174 4.494986 4.942358 1.099660 0.000000 11 C 3.845316 2.976993 3.401533 1.398397 2.172909 12 H 4.942947 3.812417 4.319598 2.172745 2.511329 13 H 4.175128 2.597618 2.492589 3.398021 4.312326 14 H 2.492345 4.214583 4.173831 2.173522 2.518481 15 C 3.417449 3.898419 2.909536 2.982464 3.764732 16 H 4.437496 4.448327 3.677028 3.277694 3.889465 17 C 2.905363 4.283198 3.420387 2.628750 3.258532 18 H 3.678855 5.085963 4.442469 2.642873 2.892538 19 C 2.414723 4.562687 3.331079 3.767460 4.478005 20 C 3.324239 3.960851 2.418075 4.168433 5.076689 21 O 2.746957 4.374432 2.753569 4.521172 5.395343 22 O 2.684803 5.326591 4.174779 4.509988 5.104078 23 O 4.164754 4.284966 2.682216 5.150012 6.097287 11 12 13 14 15 11 C 0.000000 12 H 1.099741 0.000000 13 H 2.172624 2.517253 0.000000 14 H 3.398837 4.313252 4.882074 0.000000 15 C 2.637534 3.269044 2.568447 3.658212 0.000000 16 H 2.647148 2.900421 2.512113 4.401909 1.092136 17 C 2.985235 3.769198 3.670016 2.549491 1.408721 18 H 3.283476 3.895937 4.413463 2.499576 2.232454 19 C 4.173425 5.082978 4.451893 2.929036 2.328539 20 C 3.771768 4.484559 2.946372 4.437520 1.486819 21 O 4.525654 5.401607 4.095426 4.079647 2.359186 22 O 5.155658 6.103608 5.591435 3.080508 3.537211 23 O 4.512345 5.109468 3.094905 5.576950 2.502953 16 17 18 19 20 16 H 0.000000 17 C 2.233964 0.000000 18 H 2.693218 1.092582 0.000000 19 C 3.346876 1.488330 2.250054 0.000000 20 C 2.248852 2.328967 3.345625 2.278819 0.000000 21 O 3.343502 2.360192 3.343319 1.409221 1.409663 22 O 4.534029 2.503860 2.934784 1.220196 3.405164 23 O 2.933979 3.537797 4.533180 3.404923 1.220287 21 22 23 21 O 0.000000 22 O 2.232254 0.000000 23 O 2.232234 4.434462 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 -0.949882 -0.760690 1.441051 2 6 0 -1.350518 -1.358602 0.134779 3 6 0 -1.376128 1.352648 0.137709 4 6 0 -0.959581 0.760793 1.440743 5 1 0 -1.678546 -1.133820 2.215096 6 1 0 0.060174 -1.141269 1.755699 7 1 0 -1.687949 1.123615 2.220215 8 1 0 0.046629 1.155642 1.751015 9 6 0 -2.297486 -0.709936 -0.658865 10 1 0 -2.904606 -1.271163 -1.383905 11 6 0 -2.308196 0.688420 -0.658741 12 1 0 -2.923056 1.240098 -1.384708 13 1 0 -1.219704 2.438290 0.029325 14 1 0 -1.184112 -2.443653 0.033105 15 6 0 0.289947 0.702278 -1.112663 16 1 0 -0.074155 1.342236 -1.919288 17 6 0 0.292693 -0.706431 -1.107513 18 1 0 -0.062387 -1.350953 -1.915130 19 6 0 1.422214 -1.134950 -0.238215 20 6 0 1.412936 1.143843 -0.244017 21 8 0 2.067673 0.008132 0.274281 22 8 0 1.886729 -2.210226 0.103671 23 8 0 1.867063 2.224187 0.096169 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2187094 0.8855861 0.6790473 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 470.8727885963 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) = -0.503649248079E-01 A.U. after 15 cycles Convg = 0.3533D-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 0.000477945 0.000691805 -0.000528639 2 6 0.001347328 -0.000492662 0.000660477 3 6 0.000194874 0.000861747 -0.000139320 4 6 0.000713211 -0.000726216 -0.000077635 5 1 -0.000008771 -0.000054279 -0.000157857 6 1 0.000111920 -0.000161815 -0.000624467 7 1 0.000066936 -0.000026177 -0.000257792 8 1 0.000134024 0.000265806 -0.000859769 9 6 -0.000790882 -0.000871238 0.000826630 10 1 -0.000190272 -0.000133942 0.000157827 11 6 -0.000579261 0.000791876 0.000807851 12 1 -0.000182522 0.000159452 0.000135901 13 1 0.000083317 0.000096107 0.000128717 14 1 0.000100063 -0.000086336 0.000016239 15 6 0.000380836 -0.000797754 0.000241233 16 1 0.000141190 -0.000105044 0.000069085 17 6 -0.000432495 0.000411563 -0.000212655 18 1 -0.000115329 0.000175008 -0.000043551 19 6 -0.000647362 -0.000149602 -0.000348679 20 6 -0.000567687 -0.000004782 -0.000216333 21 8 -0.000004275 0.000109967 0.000209873 22 8 -0.000086077 0.000999709 0.000123513 23 8 -0.000146711 -0.000953191 0.000089351 ------------------------------------------------------------------- Cartesian Forces: Max 0.001347328 RMS 0.000463759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001202816 RMS 0.000179872 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 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03969 0.00295 0.00614 0.00884 0.01383 Eigenvalues --- 0.01651 0.01797 0.02044 0.02154 0.02489 Eigenvalues --- 0.02542 0.02927 0.03032 0.03062 0.03188 Eigenvalues --- 0.03269 0.03372 0.03603 0.03668 0.04011 Eigenvalues --- 0.04032 0.04069 0.04551 0.04948 0.05118 Eigenvalues --- 0.05279 0.05808 0.06567 0.06883 0.07318 Eigenvalues --- 0.07381 0.08075 0.08107 0.08382 0.09099 Eigenvalues --- 0.09396 0.11444 0.12563 0.13288 0.13734 Eigenvalues --- 0.14737 0.16308 0.17184 0.22227 0.24604 Eigenvalues --- 0.26181 0.27586 0.28586 0.28921 0.29809 Eigenvalues --- 0.29893 0.30733 0.32269 0.35258 0.35440 Eigenvalues --- 0.36613 0.36855 0.37216 0.38766 0.40636 Eigenvalues --- 0.52383 0.90189 0.91683 Eigenvectors required to have negative eigenvalues: R13 R7 R31 R32 R14 1 -0.33684 -0.33370 -0.20890 -0.20733 -0.18449 R8 R9 R15 D161 D157 1 -0.17672 -0.15575 -0.15554 0.15133 -0.14865 RFO step: Lambda0=1.257444602D-06 Lambda=-6.98095167D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00226335 RMS(Int)= 0.00000844 Iteration 2 RMS(Cart)= 0.00000577 RMS(Int)= 0.00000553 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81839 -0.00120 0.00000 -0.00391 -0.00392 2.81447 R2 2.87525 0.00005 0.00000 0.00170 0.00169 2.87693 R3 2.12905 -0.00013 0.00000 -0.00033 -0.00033 2.12871 R4 2.12462 0.00003 0.00000 -0.00008 -0.00009 2.12453 R5 2.63709 -0.00088 0.00000 -0.00275 -0.00276 2.63433 R6 2.08330 -0.00005 0.00000 -0.00028 -0.00028 2.08302 R7 4.08319 0.00023 0.00000 0.01591 0.01591 4.09909 R8 4.57512 0.00019 0.00000 0.01032 0.01033 4.58545 R9 5.30377 0.00029 0.00000 0.01906 0.01906 5.32283 R10 2.81671 -0.00116 0.00000 -0.00279 -0.00279 2.81391 R11 2.63499 -0.00082 0.00000 -0.00123 -0.00122 2.63376 R12 2.08285 0.00001 0.00000 -0.00002 -0.00002 2.08283 R13 4.12385 -0.00003 0.00000 -0.01585 -0.01585 4.10801 R14 4.60042 -0.00003 0.00000 -0.01413 -0.01412 4.58630 R15 5.33432 0.00015 0.00000 -0.00102 -0.00102 5.33330 R16 2.12939 -0.00012 0.00000 -0.00061 -0.00061 2.12878 R17 2.12511 -0.00004 0.00000 -0.00054 -0.00055 2.12456 R18 4.56316 -0.00016 0.00000 0.00926 0.00928 4.57244 R19 5.19100 0.00018 0.00000 0.02028 0.02028 5.21128 R20 5.07354 0.00028 0.00000 -0.00131 -0.00132 5.07222 R21 4.56950 -0.00021 0.00000 0.00400 0.00402 4.57352 R22 5.20349 0.00018 0.00000 0.01609 0.01608 5.21957 R23 5.06865 0.00029 0.00000 0.00092 0.00091 5.06956 R24 2.07806 -0.00028 0.00000 -0.00051 -0.00051 2.07755 R25 2.64259 -0.00085 0.00000 -0.00258 -0.00257 2.64002 R26 4.96762 -0.00017 0.00000 0.00934 0.00934 4.97695 R27 4.99431 0.00013 0.00000 0.00684 0.00684 5.00115 R28 2.07821 -0.00027 0.00000 -0.00068 -0.00068 2.07753 R29 4.98422 -0.00022 0.00000 -0.00242 -0.00243 4.98179 R30 5.00239 0.00003 0.00000 -0.00114 -0.00115 5.00124 R31 4.85366 -0.00013 0.00000 -0.01326 -0.01326 4.84040 R32 4.81784 0.00004 0.00000 0.01367 0.01368 4.83151 R33 2.06384 -0.00002 0.00000 0.00052 0.00052 2.06435 R34 2.66210 0.00038 0.00000 0.00142 0.00141 2.66351 R35 2.80968 -0.00004 0.00000 0.00154 0.00155 2.81123 R36 2.06468 -0.00006 0.00000 -0.00004 -0.00005 2.06464 R37 2.81254 -0.00006 0.00000 -0.00074 -0.00075 2.81178 R38 2.66304 0.00038 0.00000 0.00083 0.00083 2.66387 R39 2.30584 0.00066 0.00000 0.00067 0.00068 2.30652 R40 2.66388 0.00046 0.00000 0.00039 0.00040 2.66428 R41 2.30601 0.00061 0.00000 0.00055 0.00055 2.30656 A1 1.98122 0.00002 0.00000 -0.00018 -0.00018 1.98104 A2 1.87050 -0.00005 0.00000 -0.00020 -0.00020 1.87030 A3 1.92916 -0.00002 0.00000 -0.00106 -0.00106 1.92810 A4 1.90413 -0.00006 0.00000 -0.00025 -0.00025 1.90388 A5 1.92227 0.00004 0.00000 0.00035 0.00035 1.92261 A6 1.85111 0.00007 0.00000 0.00145 0.00146 1.85256 A7 2.08754 -0.00021 0.00000 -0.00033 -0.00033 2.08721 A8 2.02062 0.00002 0.00000 0.00128 0.00128 2.02190 A9 1.75003 0.00005 0.00000 -0.00291 -0.00291 1.74712 A10 2.21105 0.00002 0.00000 -0.00400 -0.00400 2.20705 A11 1.38887 0.00012 0.00000 -0.00024 -0.00024 1.38862 A12 2.10305 0.00018 0.00000 0.00080 0.00080 2.10385 A13 2.16250 0.00001 0.00000 -0.00370 -0.00370 2.15880 A14 1.41488 -0.00005 0.00000 0.00031 0.00031 1.41519 A15 1.48775 -0.00010 0.00000 0.00013 0.00013 1.48789 A16 0.87837 -0.00010 0.00000 -0.00361 -0.00361 0.87477 A17 2.09092 -0.00024 0.00000 -0.00294 -0.00297 2.08795 A18 2.02352 -0.00002 0.00000 -0.00106 -0.00108 2.02244 A19 1.74081 0.00010 0.00000 0.00386 0.00386 1.74467 A20 2.19877 0.00010 0.00000 0.00549 0.00550 2.20427 A21 1.38241 0.00015 0.00000 0.00398 0.00399 1.38640 A22 2.10355 0.00019 0.00000 0.00022 0.00021 2.10376 A23 2.15075 0.00008 0.00000 0.00528 0.00528 2.15603 A24 1.41539 -0.00002 0.00000 -0.00036 -0.00036 1.41504 A25 1.49005 -0.00009 0.00000 0.00004 0.00004 1.49009 A26 0.87238 -0.00004 0.00000 0.00108 0.00107 0.87346 A27 1.98125 0.00002 0.00000 -0.00019 -0.00019 1.98106 A28 1.90282 -0.00004 0.00000 0.00093 0.00092 1.90374 A29 1.92341 0.00005 0.00000 0.00015 0.00015 1.92355 A30 1.87154 -0.00006 0.00000 -0.00079 -0.00078 1.87076 A31 1.93032 -0.00007 0.00000 -0.00306 -0.00307 1.92725 A32 1.84882 0.00010 0.00000 0.00327 0.00327 1.85209 A33 1.84914 0.00018 0.00000 0.00356 0.00356 1.85270 A34 1.94334 0.00010 0.00000 0.00244 0.00243 1.94577 A35 2.18190 0.00018 0.00000 0.00311 0.00311 2.18501 A36 0.84673 0.00023 0.00000 -0.00100 -0.00100 0.84573 A37 1.85066 0.00022 0.00000 0.00322 0.00322 1.85388 A38 1.94168 0.00012 0.00000 0.00234 0.00233 1.94401 A39 2.18576 0.00023 0.00000 0.00250 0.00250 2.18826 A40 0.84596 0.00023 0.00000 -0.00081 -0.00081 0.84515 A41 2.10877 -0.00010 0.00000 -0.00081 -0.00081 2.10796 A42 2.06005 0.00022 0.00000 0.00115 0.00115 2.06120 A43 2.10154 -0.00010 0.00000 -0.00061 -0.00062 2.10093 A44 2.01767 -0.00009 0.00000 -0.00063 -0.00063 2.01704 A45 1.60052 -0.00007 0.00000 0.00008 0.00008 1.60060 A46 1.57702 0.00012 0.00000 -0.00289 -0.00289 1.57413 A47 1.82250 0.00010 0.00000 -0.00348 -0.00348 1.81903 A48 2.06154 0.00016 0.00000 -0.00009 -0.00009 2.06145 A49 2.10810 -0.00008 0.00000 -0.00024 -0.00025 2.10784 A50 2.10117 -0.00007 0.00000 -0.00021 -0.00021 2.10096 A51 1.56849 0.00013 0.00000 0.00369 0.00369 1.57218 A52 1.81365 0.00012 0.00000 0.00417 0.00416 1.81782 A53 2.02028 -0.00008 0.00000 -0.00190 -0.00190 2.01838 A54 1.60440 -0.00008 0.00000 -0.00215 -0.00215 1.60226 A55 1.87278 -0.00014 0.00000 0.00171 0.00171 1.87449 A56 0.86063 -0.00008 0.00000 0.00121 0.00120 0.86184 A57 1.56683 -0.00011 0.00000 0.00075 0.00076 1.56759 A58 2.27186 -0.00008 0.00000 0.00519 0.00519 2.27705 A59 1.30402 0.00003 0.00000 -0.00073 -0.00073 1.30329 A60 2.31232 -0.00012 0.00000 0.00296 0.00296 2.31528 A61 1.55424 0.00004 0.00000 0.00401 0.00401 1.55825 A62 2.20101 -0.00004 0.00000 -0.00116 -0.00116 2.19984 A63 2.10514 -0.00003 0.00000 -0.00130 -0.00131 2.10383 A64 1.86855 0.00009 0.00000 -0.00078 -0.00079 1.86776 A65 1.87805 -0.00018 0.00000 -0.00255 -0.00256 1.87550 A66 0.86581 -0.00013 0.00000 -0.00255 -0.00254 0.86327 A67 1.57083 -0.00014 0.00000 -0.00154 -0.00155 1.56928 A68 2.27538 -0.00013 0.00000 0.00111 0.00111 2.27649 A69 2.32115 -0.00019 0.00000 -0.00394 -0.00394 2.31721 A70 1.30828 0.00002 0.00000 -0.00126 -0.00126 1.30702 A71 1.55290 0.00002 0.00000 0.00263 0.00263 1.55554 A72 2.19761 0.00000 0.00000 0.00148 0.00147 2.19908 A73 1.86662 0.00013 0.00000 0.00091 0.00092 1.86754 A74 2.10428 -0.00008 0.00000 -0.00135 -0.00135 2.10292 A75 0.84037 -0.00027 0.00000 -0.00403 -0.00402 0.83634 A76 2.05873 -0.00022 0.00000 0.00222 0.00222 2.06095 A77 1.84277 -0.00010 0.00000 -0.00623 -0.00622 1.83655 A78 1.62580 -0.00025 0.00000 -0.00424 -0.00424 1.62156 A79 1.90337 -0.00019 0.00000 -0.00043 -0.00043 1.90294 A80 2.35504 -0.00010 0.00000 -0.00134 -0.00136 2.35368 A81 2.02477 0.00029 0.00000 0.00179 0.00179 2.02657 A82 0.83629 -0.00026 0.00000 -0.00168 -0.00169 0.83461 A83 2.05871 -0.00023 0.00000 0.00223 0.00222 2.06093 A84 1.83850 -0.00004 0.00000 -0.00170 -0.00171 1.83679 A85 1.62752 -0.00030 0.00000 -0.00661 -0.00661 1.62091 A86 1.90323 -0.00020 0.00000 -0.00030 -0.00029 1.90294 A87 2.35587 -0.00008 0.00000 -0.00183 -0.00185 2.35402 A88 2.02408 0.00028 0.00000 0.00214 0.00214 2.02623 A89 0.86158 0.00002 0.00000 -0.00269 -0.00269 0.85889 A90 1.76803 -0.00006 0.00000 -0.00479 -0.00478 1.76325 A91 1.76898 -0.00007 0.00000 -0.00498 -0.00497 1.76401 A92 1.88290 0.00017 0.00000 0.00065 0.00063 1.88353 D1 -0.58105 0.00008 0.00000 0.00302 0.00302 -0.57803 D2 2.95673 0.00007 0.00000 -0.00179 -0.00179 2.95494 D3 1.15041 0.00013 0.00000 -0.00024 -0.00024 1.15017 D4 1.24077 0.00011 0.00000 -0.00089 -0.00088 1.23988 D5 1.56944 0.00012 0.00000 -0.00146 -0.00146 1.56798 D6 1.52254 -0.00002 0.00000 0.00245 0.00245 1.52499 D7 -1.22287 -0.00003 0.00000 -0.00235 -0.00236 -1.22522 D8 -3.02918 0.00003 0.00000 -0.00081 -0.00081 -3.02999 D9 -2.93883 0.00001 0.00000 -0.00145 -0.00145 -2.94028 D10 -2.61016 0.00002 0.00000 -0.00203 -0.00203 -2.61218 D11 -2.75095 0.00002 0.00000 0.00351 0.00352 -2.74744 D12 0.78682 0.00002 0.00000 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-0.00003 -0.27421 D176 -1.82179 0.00015 0.00000 -0.00395 -0.00395 -1.82574 D177 1.32476 -0.00005 0.00000 -0.01110 -0.01110 1.31367 D178 -0.79802 0.00013 0.00000 0.00218 0.00217 -0.79585 D179 -2.34564 0.00016 0.00000 -0.00174 -0.00175 -2.34738 D180 0.80091 -0.00004 0.00000 -0.00889 -0.00889 0.79202 D181 1.55877 -0.00003 0.00000 -0.00075 -0.00075 1.55802 D182 0.01115 0.00001 0.00000 -0.00467 -0.00466 0.00649 D183 -3.12548 -0.00020 0.00000 -0.01182 -0.01181 -3.13729 D184 -2.05151 0.00008 0.00000 0.00173 0.00172 -2.04979 D185 2.68406 0.00011 0.00000 -0.00220 -0.00220 2.68186 D186 -0.45257 -0.00009 0.00000 -0.00935 -0.00934 -0.46192 D187 0.15618 -0.00012 0.00000 -0.00073 -0.00073 0.15545 D188 -0.94889 0.00004 0.00000 0.00441 0.00442 -0.94447 D189 1.09065 -0.00021 0.00000 -0.00100 -0.00101 1.08965 D190 -0.01442 -0.00005 0.00000 0.00414 0.00414 -0.01028 D191 -2.05485 -0.00005 0.00000 0.00462 0.00462 -2.05022 D192 3.12327 0.00011 0.00000 0.00977 0.00977 3.13304 D193 -0.15414 0.00006 0.00000 -0.00372 -0.00371 -0.15785 D194 0.95244 -0.00008 0.00000 -0.00816 -0.00816 0.94427 D195 -1.09433 0.00021 0.00000 0.00233 0.00234 -1.09200 D196 0.01224 0.00008 0.00000 -0.00212 -0.00211 0.01013 D197 2.04972 0.00005 0.00000 -0.00189 -0.00189 2.04783 D198 -3.12689 -0.00008 0.00000 -0.00634 -0.00634 -3.13323 Item Value Threshold Converged? Maximum Force 0.001203 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.014401 0.001800 NO RMS Displacement 0.002264 0.001200 NO Predicted change in Energy=-3.447127D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.964870 0.759469 1.426128 2 6 0 1.342849 1.362099 0.117642 3 6 0 1.365763 -1.348108 0.106745 4 6 0 0.977040 -0.762877 1.419640 5 1 0 1.705727 1.130462 2.189294 6 1 0 -0.040827 1.137457 1.757261 7 1 0 1.722690 -1.128349 2.180850 8 1 0 -0.022578 -1.160692 1.745965 9 6 0 2.274237 0.716452 -0.694131 10 1 0 2.866840 1.280267 -1.428702 11 6 0 2.285483 -0.680527 -0.700057 12 1 0 2.887091 -1.228498 -1.439271 13 1 0 1.211455 -2.434166 -0.000412 14 1 0 1.172005 2.446758 0.020855 15 6 0 -0.319213 -0.703414 -1.106066 16 1 0 0.032037 -1.340638 -1.920883 17 6 0 -0.327934 0.706016 -1.100242 18 1 0 0.012475 1.353652 -1.911644 19 6 0 -1.444745 1.130542 -0.213420 20 6 0 -1.430130 -1.149263 -0.222801 21 8 0 -2.081591 -0.015508 0.304403 22 8 0 -1.900246 2.205423 0.142819 23 8 0 -1.872051 -2.232558 0.125035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489351 0.000000 3 C 2.518605 2.710326 0.000000 4 C 1.522408 2.518836 1.489059 0.000000 5 H 1.126467 2.115911 3.255134 2.169812 0.000000 6 H 1.124255 2.157167 3.298596 2.182042 1.799208 7 H 2.169736 3.256292 2.116035 1.126501 2.258891 8 H 2.182743 3.298530 2.156306 1.124268 2.903957 9 C 2.492346 1.394030 2.393562 2.887761 2.967953 10 H 3.469694 2.172654 3.393992 3.982315 3.802699 11 C 2.887606 2.393640 1.393728 2.492372 3.458923 12 H 3.982143 3.394091 2.172305 3.469650 4.486290 13 H 3.506440 3.800372 1.102186 2.205608 4.212563 14 H 2.205593 1.102289 3.800780 3.506617 2.592224 15 C 3.193886 2.919976 2.173865 2.839543 4.280524 16 H 4.059939 3.630234 2.426964 3.519366 5.079481 17 C 2.838440 2.169148 2.923158 3.195373 3.890627 18 H 3.521481 2.426513 3.633839 4.062946 4.442365 19 C 2.938036 2.816718 3.761005 3.480942 3.962134 20 C 3.478254 3.756628 2.822261 2.939621 4.566065 21 O 3.337631 3.695872 3.701235 3.340290 4.382903 22 O 3.456379 3.351044 4.826562 4.326644 4.283298 23 O 4.323562 4.822572 3.356490 3.457352 5.326496 6 7 8 9 10 6 H 0.000000 7 H 2.902292 0.000000 8 H 2.298250 1.798925 0.000000 9 C 3.397953 3.460204 3.840976 0.000000 10 H 4.315701 4.487691 4.938169 1.099390 0.000000 11 C 3.841249 2.969327 3.397164 1.397037 2.171085 12 H 4.938447 3.804094 4.314683 2.171096 2.508869 13 H 4.173022 2.593149 2.488855 3.396637 4.310141 14 H 2.490047 4.213102 4.173335 2.172574 2.516819 15 C 3.415399 3.892783 2.903649 2.985247 3.766964 16 H 4.435652 4.441575 3.671666 3.280854 3.891977 17 C 2.904117 4.281999 3.417416 2.633691 3.262549 18 H 3.675656 5.082683 4.438609 2.646494 2.895861 19 C 2.419631 4.568124 3.333391 3.772715 4.482085 20 C 3.328648 3.964625 2.420201 4.174372 5.081413 21 O 2.757689 4.385434 2.762080 4.528363 5.400893 22 O 2.684104 5.328534 4.174500 4.510414 5.103989 23 O 4.168279 4.285769 2.682697 5.153582 6.100092 11 12 13 14 15 11 C 0.000000 12 H 1.099383 0.000000 13 H 2.172162 2.516288 0.000000 14 H 3.396978 4.310568 4.881129 0.000000 15 C 2.636249 3.266057 2.561429 3.662958 0.000000 16 H 2.646541 2.897560 2.505003 4.406159 1.092409 17 C 2.985397 3.767448 3.666072 2.556727 1.409469 18 H 3.282132 3.892820 4.408845 2.504783 2.233941 19 C 4.175091 5.082576 4.450607 2.938484 2.329599 20 C 3.775350 4.486031 2.945913 4.445429 1.487641 21 O 4.530179 5.403660 4.097190 4.090115 2.359790 22 O 5.153589 6.100281 5.588290 3.084128 3.538462 23 O 4.513830 5.109268 3.092635 5.583290 2.503038 16 17 18 19 20 16 H 0.000000 17 C 2.234238 0.000000 18 H 2.694376 1.092558 0.000000 19 C 3.347095 1.487932 2.248829 0.000000 20 C 2.249009 2.329549 3.346324 2.279871 0.000000 21 O 3.342946 2.359860 3.342241 1.409661 1.409874 22 O 4.535100 2.503116 2.933400 1.220557 3.407140 23 O 2.933744 3.538477 4.534358 3.406990 1.220579 21 22 23 21 O 0.000000 22 O 2.234174 0.000000 23 O 2.234142 4.438107 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 -0.958313 -0.759958 1.439470 2 6 0 -1.360865 -1.355855 0.135237 3 6 0 -1.368369 1.354460 0.133921 4 6 0 -0.961834 0.762446 1.438353 5 1 0 -1.688851 -1.129388 2.213269 6 1 0 0.050417 -1.144820 1.752987 7 1 0 -1.692961 1.129499 2.212775 8 1 0 0.045202 1.153422 1.749797 9 6 0 -2.301534 -0.702086 -0.659148 10 1 0 -2.909172 -1.259950 -1.385938 11 6 0 -2.304842 0.694947 -0.660145 12 1 0 -2.915166 1.248911 -1.387654 13 1 0 -1.209573 2.439989 0.027970 14 1 0 -1.197849 -2.441125 0.032010 15 6 0 0.293036 0.704419 -1.108201 16 1 0 -0.067678 1.346473 -1.915053 17 6 0 0.293745 -0.705049 -1.107308 18 1 0 -0.063461 -1.347900 -1.915287 19 6 0 1.422294 -1.139020 -0.240135 20 6 0 1.420638 1.140850 -0.241532 21 8 0 2.074011 0.001571 0.271198 22 8 0 1.877310 -2.217715 0.105027 23 8 0 1.874348 2.220391 0.102781 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2188436 0.8845405 0.6779145 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 470.7820075513 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) = -0.503983646821E-01 A.U. after 14 cycles Convg = 0.3180D-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 -0.000082394 -0.000222194 0.000661811 2 6 0.000410681 0.000465121 0.000126583 3 6 0.000278049 -0.000424778 -0.000003590 4 6 -0.000066119 0.000152092 0.000740256 5 1 -0.000028317 -0.000047799 0.000063229 6 1 0.000064589 -0.000236574 -0.000438071 7 1 -0.000008119 0.000043048 0.000037693 8 1 0.000019569 0.000332947 -0.000396066 9 6 -0.000027922 0.000091387 -0.000369671 10 1 0.000094275 0.000037537 -0.000012515 11 6 0.000069216 -0.000049951 -0.000369991 12 1 0.000093238 -0.000026431 -0.000043989 13 1 -0.000005041 -0.000046456 -0.000030151 14 1 0.000032871 0.000014396 -0.000032413 15 6 -0.000008052 -0.000001710 -0.000045914 16 1 0.000019461 -0.000035062 0.000026947 17 6 -0.000191719 -0.000044249 -0.000163726 18 1 0.000081645 0.000028898 0.000077451 19 6 -0.000227474 -0.000019744 0.000177586 20 6 -0.000190097 -0.000019922 0.000224494 21 8 0.000001397 -0.000023414 0.000092777 22 8 -0.000172759 -0.000000131 -0.000154125 23 8 -0.000156979 0.000032988 -0.000168603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000740256 RMS 0.000206672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000447013 RMS 0.000061209 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 4 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03831 0.00101 0.00598 0.00840 0.01383 Eigenvalues --- 0.01643 0.01715 0.02052 0.02153 0.02466 Eigenvalues --- 0.02490 0.02913 0.03030 0.03056 0.03163 Eigenvalues --- 0.03269 0.03374 0.03604 0.03667 0.04010 Eigenvalues --- 0.04036 0.04069 0.04563 0.04941 0.05109 Eigenvalues --- 0.05246 0.05747 0.06561 0.06880 0.07264 Eigenvalues --- 0.07375 0.08045 0.08110 0.08372 0.09022 Eigenvalues --- 0.09390 0.11465 0.12561 0.13297 0.13771 Eigenvalues --- 0.14756 0.16344 0.17181 0.22264 0.24592 Eigenvalues --- 0.26334 0.27662 0.28591 0.28945 0.29861 Eigenvalues --- 0.29895 0.30733 0.32298 0.35282 0.35440 Eigenvalues --- 0.36634 0.36855 0.37234 0.39311 0.40843 Eigenvalues --- 0.52983 0.90245 0.91866 Eigenvectors required to have negative eigenvalues: R7 R13 R32 R31 R8 1 0.34162 0.33281 0.21508 0.20565 0.18350 R14 R9 R15 D161 D157 1 0.18335 0.16755 0.15771 -0.14827 0.14355 RFO step: Lambda0=8.023798962D-07 Lambda=-2.74578999D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00401434 RMS(Int)= 0.00003889 Iteration 2 RMS(Cart)= 0.00002585 RMS(Int)= 0.00002496 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81447 0.00041 0.00000 0.00361 0.00358 2.81805 R2 2.87693 -0.00015 0.00000 -0.00301 -0.00308 2.87385 R3 2.12871 0.00001 0.00000 -0.00026 -0.00026 2.12846 R4 2.12453 -0.00011 0.00000 -0.00076 -0.00079 2.12374 R5 2.63433 0.00025 0.00000 0.00213 0.00213 2.63647 R6 2.08302 -0.00003 0.00000 0.00025 0.00024 2.08326 R7 4.09909 0.00008 0.00000 0.00515 0.00517 4.10427 R8 4.58545 0.00001 0.00000 -0.00095 -0.00094 4.58451 R9 5.32283 0.00019 0.00000 0.02780 0.02778 5.35060 R10 2.81391 0.00045 0.00000 0.00432 0.00430 2.81822 R11 2.63376 0.00029 0.00000 0.00279 0.00279 2.63656 R12 2.08283 0.00001 0.00000 0.00047 0.00047 2.08330 R13 4.10801 0.00004 0.00000 -0.00816 -0.00815 4.09986 R14 4.58630 0.00000 0.00000 -0.00797 -0.00796 4.57834 R15 5.33330 0.00015 0.00000 0.01550 0.01549 5.34879 R16 2.12878 0.00001 0.00000 -0.00044 -0.00044 2.12834 R17 2.12456 -0.00011 0.00000 -0.00083 -0.00085 2.12371 R18 4.57244 0.00000 0.00000 0.01648 0.01654 4.58898 R19 5.21128 -0.00005 0.00000 0.05482 0.05476 5.26604 R20 5.07222 0.00010 0.00000 0.01209 0.01208 5.08431 R21 4.57352 0.00001 0.00000 0.01509 0.01514 4.58866 R22 5.21957 -0.00007 0.00000 0.04522 0.04520 5.26477 R23 5.06956 0.00010 0.00000 0.01708 0.01707 5.08663 R24 2.07755 0.00008 0.00000 0.00073 0.00073 2.07827 R25 2.64002 0.00024 0.00000 0.00043 0.00045 2.64047 R26 4.97695 0.00009 0.00000 0.00416 0.00417 4.98112 R27 5.00115 -0.00003 0.00000 -0.00219 -0.00219 4.99896 R28 2.07753 0.00009 0.00000 0.00071 0.00071 2.07824 R29 4.98179 0.00009 0.00000 -0.00230 -0.00229 4.97950 R30 5.00124 -0.00001 0.00000 -0.00584 -0.00584 4.99540 R31 4.84040 0.00005 0.00000 -0.00653 -0.00653 4.83387 R32 4.83151 0.00007 0.00000 0.00520 0.00521 4.83672 R33 2.06435 0.00003 0.00000 0.00065 0.00064 2.06500 R34 2.66351 0.00009 0.00000 0.00081 0.00080 2.66431 R35 2.81123 0.00013 0.00000 0.00168 0.00169 2.81292 R36 2.06464 0.00001 0.00000 0.00034 0.00034 2.06498 R37 2.81178 0.00012 0.00000 0.00097 0.00096 2.81275 R38 2.66387 -0.00005 0.00000 -0.00077 -0.00072 2.66316 R39 2.30652 -0.00004 0.00000 -0.00016 -0.00018 2.30634 R40 2.66428 -0.00006 0.00000 -0.00129 -0.00125 2.66302 R41 2.30656 -0.00007 0.00000 -0.00025 -0.00026 2.30630 A1 1.98104 0.00004 0.00000 0.00009 0.00010 1.98115 A2 1.87030 0.00004 0.00000 0.00336 0.00336 1.87366 A3 1.92810 -0.00007 0.00000 -0.00319 -0.00319 1.92491 A4 1.90388 -0.00003 0.00000 -0.00033 -0.00033 1.90355 A5 1.92261 -0.00002 0.00000 -0.00093 -0.00095 1.92166 A6 1.85256 0.00005 0.00000 0.00124 0.00125 1.85382 A7 2.08721 0.00006 0.00000 0.00152 0.00152 2.08873 A8 2.02190 0.00002 0.00000 0.00086 0.00085 2.02275 A9 1.74712 -0.00005 0.00000 -0.00296 -0.00295 1.74417 A10 2.20705 -0.00005 0.00000 -0.00279 -0.00279 2.20426 A11 1.38862 -0.00006 0.00000 0.00062 0.00062 1.38924 A12 2.10385 -0.00004 0.00000 -0.00107 -0.00106 2.10278 A13 2.15880 -0.00005 0.00000 -0.00431 -0.00433 2.15447 A14 1.41519 0.00000 0.00000 -0.00008 -0.00007 1.41511 A15 1.48789 0.00002 0.00000 0.00097 0.00098 1.48887 A16 0.87477 0.00000 0.00000 -0.00388 -0.00388 0.87088 A17 2.08795 0.00005 0.00000 0.00048 0.00048 2.08844 A18 2.02244 0.00001 0.00000 0.00018 0.00017 2.02261 A19 1.74467 -0.00005 0.00000 0.00022 0.00022 1.74489 A20 2.20427 -0.00004 0.00000 0.00136 0.00136 2.20564 A21 1.38640 -0.00005 0.00000 0.00341 0.00342 1.38982 A22 2.10376 -0.00002 0.00000 -0.00146 -0.00145 2.10231 A23 2.15603 -0.00004 0.00000 -0.00042 -0.00045 2.15557 A24 1.41504 0.00000 0.00000 0.00011 0.00012 1.41515 A25 1.49009 0.00001 0.00000 -0.00066 -0.00065 1.48944 A26 0.87346 0.00001 0.00000 -0.00193 -0.00194 0.87151 A27 1.98106 0.00002 0.00000 0.00003 0.00004 1.98110 A28 1.90374 -0.00003 0.00000 -0.00008 -0.00008 1.90366 A29 1.92355 -0.00002 0.00000 -0.00180 -0.00182 1.92173 A30 1.87076 0.00005 0.00000 0.00268 0.00268 1.87343 A31 1.92725 -0.00007 0.00000 -0.00264 -0.00265 1.92460 A32 1.85209 0.00005 0.00000 0.00213 0.00215 1.85424 A33 1.85270 0.00012 0.00000 0.00718 0.00717 1.85987 A34 1.94577 0.00011 0.00000 0.00511 0.00507 1.95084 A35 2.18501 0.00012 0.00000 0.00625 0.00625 2.19125 A36 0.84573 -0.00003 0.00000 -0.00609 -0.00607 0.83966 A37 1.85388 0.00012 0.00000 0.00619 0.00619 1.86007 A38 1.94401 0.00011 0.00000 0.00710 0.00706 1.95107 A39 2.18826 0.00010 0.00000 0.00305 0.00305 2.19131 A40 0.84515 -0.00004 0.00000 -0.00565 -0.00563 0.83952 A41 2.10796 0.00002 0.00000 -0.00022 -0.00021 2.10775 A42 2.06120 -0.00003 0.00000 -0.00031 -0.00033 2.06087 A43 2.10093 0.00001 0.00000 0.00038 0.00038 2.10131 A44 2.01704 0.00002 0.00000 -0.00020 -0.00020 2.01684 A45 1.60060 0.00002 0.00000 -0.00018 -0.00018 1.60042 A46 1.57413 -0.00002 0.00000 -0.00133 -0.00134 1.57280 A47 1.81903 0.00000 0.00000 -0.00106 -0.00106 1.81797 A48 2.06145 -0.00004 0.00000 -0.00067 -0.00068 2.06077 A49 2.10784 0.00002 0.00000 -0.00012 -0.00012 2.10773 A50 2.10096 0.00002 0.00000 0.00051 0.00052 2.10147 A51 1.57218 -0.00001 0.00000 0.00141 0.00141 1.57358 A52 1.81782 0.00000 0.00000 0.00137 0.00137 1.81919 A53 2.01838 0.00002 0.00000 -0.00119 -0.00119 2.01719 A54 1.60226 0.00002 0.00000 -0.00170 -0.00170 1.60055 A55 1.87449 0.00003 0.00000 0.00098 0.00097 1.87546 A56 0.86184 0.00004 0.00000 0.00108 0.00108 0.86291 A57 1.56759 0.00001 0.00000 0.00103 0.00103 1.56862 A58 2.27705 0.00008 0.00000 0.01139 0.01140 2.28845 A59 1.30329 -0.00003 0.00000 -0.00049 -0.00048 1.30281 A60 2.31528 0.00003 0.00000 0.00170 0.00169 2.31697 A61 1.55825 0.00002 0.00000 0.00737 0.00739 1.56564 A62 2.19984 0.00003 0.00000 -0.00077 -0.00077 2.19908 A63 2.10383 0.00001 0.00000 -0.00344 -0.00344 2.10039 A64 1.86776 -0.00005 0.00000 -0.00070 -0.00076 1.86701 A65 1.87550 0.00002 0.00000 -0.00083 -0.00084 1.87466 A66 0.86327 0.00002 0.00000 -0.00067 -0.00067 0.86260 A67 1.56928 0.00002 0.00000 -0.00110 -0.00110 1.56819 A68 2.27649 0.00007 0.00000 0.01090 0.01090 2.28739 A69 2.31721 0.00001 0.00000 -0.00129 -0.00129 2.31592 A70 1.30702 -0.00003 0.00000 -0.00281 -0.00280 1.30422 A71 1.55554 0.00003 0.00000 0.00933 0.00935 1.56488 A72 2.19908 0.00004 0.00000 -0.00006 -0.00006 2.19902 A73 1.86754 -0.00004 0.00000 -0.00036 -0.00040 1.86715 A74 2.10292 0.00001 0.00000 -0.00249 -0.00248 2.10045 A75 0.83634 0.00002 0.00000 -0.00480 -0.00480 0.83155 A76 2.06095 0.00004 0.00000 0.01150 0.01147 2.07242 A77 1.83655 0.00003 0.00000 -0.00262 -0.00263 1.83392 A78 1.62156 -0.00002 0.00000 -0.01130 -0.01129 1.61027 A79 1.90294 0.00004 0.00000 0.00049 0.00055 1.90349 A80 2.35368 0.00000 0.00000 -0.00116 -0.00123 2.35245 A81 2.02657 -0.00004 0.00000 0.00067 0.00068 2.02725 A82 0.83461 0.00003 0.00000 -0.00288 -0.00288 0.83172 A83 2.06093 0.00005 0.00000 0.01113 0.01109 2.07203 A84 1.83679 0.00003 0.00000 -0.00162 -0.00163 1.83516 A85 1.62091 -0.00001 0.00000 -0.01146 -0.01145 1.60946 A86 1.90294 0.00004 0.00000 0.00052 0.00060 1.90354 A87 2.35402 0.00000 0.00000 -0.00143 -0.00149 2.35253 A88 2.02623 -0.00004 0.00000 0.00091 0.00089 2.02712 A89 0.85889 -0.00006 0.00000 -0.01068 -0.01060 0.84829 A90 1.76325 -0.00002 0.00000 -0.01650 -0.01644 1.74682 A91 1.76401 -0.00002 0.00000 -0.01760 -0.01756 1.74645 A92 1.88353 0.00001 0.00000 0.00025 0.00004 1.88357 D1 -0.57803 0.00007 0.00000 0.00225 0.00225 -0.57579 D2 2.95494 -0.00003 0.00000 -0.00098 -0.00099 2.95395 D3 1.15017 -0.00001 0.00000 0.00010 0.00009 1.15026 D4 1.23988 -0.00001 0.00000 0.00009 0.00009 1.23997 D5 1.56798 -0.00001 0.00000 -0.00218 -0.00220 1.56578 D6 1.52499 0.00008 0.00000 0.00420 0.00421 1.52920 D7 -1.22522 -0.00001 0.00000 0.00097 0.00098 -1.22425 D8 -3.02999 0.00000 0.00000 0.00205 0.00206 -3.02794 D9 -2.94028 0.00001 0.00000 0.00204 0.00205 -2.93823 D10 -2.61218 0.00000 0.00000 -0.00023 -0.00024 -2.61242 D11 -2.74744 0.00013 0.00000 0.00590 0.00591 -2.74152 D12 0.78554 0.00003 0.00000 0.00267 0.00268 0.78822 D13 -1.01923 0.00005 0.00000 0.00375 0.00376 -1.01547 D14 -0.92952 0.00005 0.00000 0.00374 0.00376 -0.92576 D15 -0.60142 0.00005 0.00000 0.00147 0.00147 -0.59996 D16 0.00101 -0.00001 0.00000 -0.00153 -0.00153 -0.00052 D17 2.08546 0.00005 0.00000 0.00182 0.00183 2.08729 D18 -2.17098 0.00008 0.00000 0.00334 0.00335 -2.16763 D19 -2.08293 -0.00006 0.00000 -0.00561 -0.00562 -2.08855 D20 0.00151 -0.00001 0.00000 -0.00226 -0.00226 -0.00075 D21 2.02826 0.00003 0.00000 -0.00075 -0.00074 2.02752 D22 2.17338 -0.00009 0.00000 -0.00639 -0.00640 2.16698 D23 -2.02536 -0.00004 0.00000 -0.00304 -0.00304 -2.02840 D24 0.00139 0.00000 0.00000 -0.00153 -0.00152 -0.00013 D25 0.74014 -0.00001 0.00000 0.00153 0.00153 0.74167 D26 1.29907 0.00001 0.00000 -0.00343 -0.00342 1.29565 D27 0.36496 -0.00001 0.00000 0.00124 0.00125 0.36621 D28 -1.46239 0.00001 0.00000 0.00441 0.00441 -1.45799 D29 -0.90347 0.00003 0.00000 -0.00055 -0.00054 -0.90401 D30 -1.83757 0.00001 0.00000 0.00412 0.00412 -1.83345 D31 2.76201 0.00003 0.00000 0.00458 0.00459 2.76659 D32 -2.96225 0.00005 0.00000 -0.00037 -0.00037 -2.96262 D33 2.38683 0.00003 0.00000 0.00429 0.00430 2.39113 D34 -2.71018 -0.00006 0.00000 -0.00339 -0.00339 -2.71357 D35 0.60398 -0.00009 0.00000 -0.00244 -0.00245 0.60154 D36 0.02142 0.00005 0.00000 0.00046 0.00046 0.02188 D37 -2.94761 0.00002 0.00000 0.00141 0.00141 -2.94620 D38 1.87370 0.00000 0.00000 -0.00253 -0.00252 1.87118 D39 -1.09532 -0.00003 0.00000 -0.00158 -0.00157 -1.09690 D40 -1.06863 0.00001 0.00000 -0.00176 -0.00175 -1.07038 D41 0.33826 -0.00004 0.00000 -0.00020 -0.00021 0.33805 D42 -0.66821 0.00002 0.00000 -0.00997 -0.01005 -0.67825 D43 1.62645 0.00002 0.00000 -0.00192 -0.00194 1.62451 D44 2.41040 -0.00001 0.00000 0.00138 0.00138 2.41178 D45 1.40394 0.00005 0.00000 -0.00839 -0.00846 1.39547 D46 -2.58460 0.00005 0.00000 -0.00034 -0.00036 -2.58495 D47 -1.71068 -0.00006 0.00000 -0.00073 -0.00072 -1.71140 D48 -2.71715 0.00000 0.00000 -0.01050 -0.01056 -2.72771 D49 -0.42250 0.00000 0.00000 -0.00244 -0.00245 -0.42495 D50 3.13533 -0.00005 0.00000 0.00029 0.00031 3.13564 D51 2.12886 0.00001 0.00000 -0.00947 -0.00953 2.11933 D52 -1.85967 0.00001 0.00000 -0.00142 -0.00142 -1.86109 D53 0.57614 -0.00006 0.00000 0.00070 0.00070 0.57684 D54 -1.52704 -0.00007 0.00000 -0.00106 -0.00107 -1.52811 D55 2.74613 -0.00013 0.00000 -0.00372 -0.00373 2.74239 D56 -2.95369 0.00003 0.00000 -0.00177 -0.00177 -2.95546 D57 1.22631 0.00002 0.00000 -0.00353 -0.00354 1.22278 D58 -0.78370 -0.00004 0.00000 -0.00619 -0.00620 -0.78990 D59 -1.14947 0.00001 0.00000 -0.00122 -0.00122 -1.15069 D60 3.03053 0.00000 0.00000 -0.00298 -0.00299 3.02754 D61 1.02052 -0.00005 0.00000 -0.00563 -0.00565 1.01486 D62 -1.24006 0.00001 0.00000 -0.00066 -0.00065 -1.24072 D63 2.93994 0.00000 0.00000 -0.00242 -0.00242 2.93752 D64 0.92993 -0.00006 0.00000 -0.00508 -0.00509 0.92484 D65 -1.56553 0.00001 0.00000 -0.00078 -0.00075 -1.56629 D66 2.61447 0.00000 0.00000 -0.00254 -0.00252 2.61195 D67 0.60446 -0.00006 0.00000 -0.00519 -0.00519 0.59927 D68 -0.60220 0.00009 0.00000 -0.00040 -0.00040 -0.60260 D69 2.71089 0.00006 0.00000 0.00138 0.00138 2.71227 D70 2.94594 -0.00002 0.00000 0.00179 0.00179 2.94774 D71 -0.02415 -0.00004 0.00000 0.00357 0.00357 -0.02058 D72 1.09279 0.00002 0.00000 0.00434 0.00434 1.09713 D73 -1.87731 0.00000 0.00000 0.00612 0.00612 -1.87119 D74 1.07150 -0.00002 0.00000 -0.00070 -0.00071 1.07079 D75 -0.34040 0.00005 0.00000 0.00270 0.00270 -0.33771 D76 0.66955 -0.00002 0.00000 0.00903 0.00909 0.67864 D77 -1.62484 -0.00002 0.00000 0.00000 0.00002 -1.62482 D78 -2.41157 0.00004 0.00000 -0.00005 -0.00005 -2.41162 D79 -1.40161 -0.00003 0.00000 0.00628 0.00634 -1.39527 D80 2.58718 -0.00003 0.00000 -0.00275 -0.00273 2.58445 D81 1.70896 0.00007 0.00000 0.00241 0.00240 1.71135 D82 2.71891 0.00000 0.00000 0.00874 0.00879 2.72770 D83 0.42452 0.00000 0.00000 -0.00029 -0.00028 0.42424 D84 -3.13912 0.00006 0.00000 0.00304 0.00303 -3.13609 D85 -2.12917 -0.00001 0.00000 0.00937 0.00942 -2.11975 D86 1.85963 -0.00001 0.00000 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-0.94404 D105 -0.32501 0.00003 0.00000 -0.01119 -0.01118 -0.33619 D106 -3.01754 -0.00001 0.00000 -0.00090 -0.00096 -3.01850 D107 -2.40081 -0.00002 0.00000 -0.00985 -0.00984 -2.41065 D108 -0.00095 0.00001 0.00000 0.00151 0.00151 0.00055 D109 2.96984 0.00003 0.00000 -0.00033 -0.00033 2.96951 D110 0.87260 0.00000 0.00000 -0.00003 -0.00002 0.87258 D111 1.21256 0.00000 0.00000 0.00066 0.00067 1.21323 D112 -2.97070 -0.00002 0.00000 0.00251 0.00251 -2.96819 D113 0.00009 0.00000 0.00000 0.00067 0.00068 0.00077 D114 -2.09715 -0.00003 0.00000 0.00098 0.00098 -2.09617 D115 -1.75719 -0.00003 0.00000 0.00167 0.00167 -1.75552 D116 -0.87376 0.00000 0.00000 0.00149 0.00149 -0.87227 D117 2.09703 0.00002 0.00000 -0.00034 -0.00035 2.09669 D118 -0.00021 0.00000 0.00000 -0.00004 -0.00004 -0.00025 D119 0.33975 -0.00001 0.00000 0.00065 0.00065 0.34040 D120 -1.21466 0.00001 0.00000 0.00175 0.00175 -1.21291 D121 1.75614 0.00003 0.00000 -0.00009 -0.00009 1.75605 D122 -0.34111 0.00000 0.00000 0.00021 0.00022 -0.34089 D123 -0.00115 -0.00001 0.00000 0.00091 0.00091 -0.00024 D124 -1.43633 -0.00002 0.00000 0.00016 0.00014 -1.43618 D125 2.16816 0.00002 0.00000 -0.00033 -0.00032 2.16784 D126 -2.15132 0.00001 0.00000 0.00199 0.00199 -2.14933 D127 2.67909 -0.00004 0.00000 0.00056 0.00054 2.67963 D128 0.00040 0.00001 0.00000 0.00007 0.00007 0.00047 D129 1.96410 -0.00001 0.00000 0.00239 0.00239 1.96649 D130 1.03089 0.00001 0.00000 0.00112 0.00112 1.03201 D131 -2.67984 0.00005 0.00000 0.00023 0.00024 -2.67960 D132 0.00040 0.00001 0.00000 0.00007 0.00007 0.00047 D133 -1.96224 0.00003 0.00000 -0.00390 -0.00391 -1.96615 D134 1.43624 0.00003 0.00000 -0.00080 -0.00078 1.43546 D135 -2.16671 -0.00001 0.00000 -0.00095 -0.00095 -2.16766 D136 2.15384 0.00001 0.00000 -0.00492 -0.00493 2.14891 D137 -1.03465 0.00000 0.00000 0.00260 0.00261 -1.03204 D138 -0.00162 0.00000 0.00000 0.00142 0.00142 -0.00020 D139 0.47124 0.00006 0.00000 0.00117 0.00118 0.47242 D140 -0.00930 0.00000 0.00000 0.00260 0.00259 -0.00672 D141 1.79662 -0.00001 0.00000 -0.00340 -0.00340 1.79322 D142 -1.84424 -0.00001 0.00000 -0.01006 -0.01006 -1.85431 D143 -0.47307 -0.00006 0.00000 0.00021 0.00020 -0.47287 D144 -0.00021 0.00000 0.00000 -0.00004 -0.00004 -0.00025 D145 -0.48076 -0.00007 0.00000 0.00139 0.00137 -0.47938 D146 1.32517 -0.00007 0.00000 -0.00461 -0.00462 1.32055 D147 -2.31569 -0.00007 0.00000 -0.01127 -0.01128 -2.32697 D148 0.00430 0.00001 0.00000 0.00166 0.00167 0.00597 D149 0.47716 0.00007 0.00000 0.00141 0.00142 0.47859 D150 -0.00338 0.00001 0.00000 0.00284 0.00284 -0.00055 D151 1.80254 0.00000 0.00000 -0.00317 -0.00315 1.79939 D152 -1.83832 0.00000 0.00000 -0.00983 -0.00982 -1.84814 D153 -1.79439 0.00000 0.00000 0.00170 0.00170 -1.79270 D154 -1.32153 0.00005 0.00000 0.00145 0.00145 -1.32008 D155 -1.80208 -0.00001 0.00000 0.00288 0.00286 -1.79921 D156 0.00385 -0.00001 0.00000 -0.00312 -0.00312 0.00073 D157 2.64617 -0.00002 0.00000 -0.00978 -0.00979 2.63638 D158 1.84238 0.00001 0.00000 0.01276 0.01276 1.85514 D159 2.31524 0.00007 0.00000 0.01252 0.01252 2.32776 D160 1.83469 0.00001 0.00000 0.01395 0.01393 1.84863 D161 -2.64256 0.00000 0.00000 0.00794 0.00794 -2.63462 D162 -0.00024 0.00000 0.00000 0.00128 0.00128 0.00104 D163 0.26970 0.00004 0.00000 0.00513 0.00515 0.27485 D164 1.82426 0.00002 0.00000 0.01613 0.01614 1.84040 D165 -1.31509 -0.00003 0.00000 0.01410 0.01412 -1.30098 D166 0.79234 0.00005 0.00000 0.00289 0.00290 0.79524 D167 2.34690 0.00003 0.00000 0.01388 0.01388 2.36079 D168 -0.79245 -0.00002 0.00000 0.01186 0.01187 -0.78059 D169 2.04338 0.00003 0.00000 0.00764 0.00762 2.05100 D170 -2.68524 0.00000 0.00000 0.01864 0.01861 -2.66663 D171 0.45859 -0.00004 0.00000 0.01661 0.01659 0.47518 D172 -1.56064 0.00002 0.00000 -0.00184 -0.00184 -1.56248 D173 -0.00607 0.00000 0.00000 0.00915 0.00914 0.00307 D174 3.13776 -0.00005 0.00000 0.00713 0.00713 -3.13830 D175 -0.27421 -0.00004 0.00000 -0.00061 -0.00062 -0.27483 D176 -1.82574 -0.00002 0.00000 -0.01534 -0.01534 -1.84108 D177 1.31367 0.00002 0.00000 -0.01365 -0.01366 1.30000 D178 -0.79585 -0.00003 0.00000 0.00101 0.00099 -0.79486 D179 -2.34738 -0.00001 0.00000 -0.01371 -0.01373 -2.36111 D180 0.79202 0.00003 0.00000 -0.01203 -0.01205 0.77997 D181 1.55802 -0.00002 0.00000 0.00340 0.00340 1.56142 D182 0.00649 0.00000 0.00000 -0.01132 -0.01131 -0.00482 D183 -3.13729 0.00004 0.00000 -0.00964 -0.00964 3.13626 D184 -2.04979 -0.00001 0.00000 -0.00203 -0.00202 -2.05181 D185 2.68186 0.00001 0.00000 -0.01675 -0.01673 2.66513 D186 -0.46192 0.00005 0.00000 -0.01507 -0.01506 -0.47698 D187 0.15545 0.00003 0.00000 0.00995 0.00994 0.16539 D188 -0.94447 0.00000 0.00000 0.02396 0.02402 -0.92045 D189 1.08965 0.00002 0.00000 0.00303 0.00294 1.09259 D190 -0.01028 0.00000 0.00000 0.01704 0.01702 0.00674 D191 -2.05022 -0.00001 0.00000 0.00170 0.00162 -2.04860 D192 3.13304 -0.00003 0.00000 0.01571 0.01570 -3.13445 D193 -0.15785 -0.00002 0.00000 -0.00783 -0.00783 -0.16568 D194 0.94427 -0.00001 0.00000 -0.02427 -0.02432 0.91995 D195 -1.09200 -0.00001 0.00000 0.00020 0.00027 -1.09173 D196 0.01013 0.00000 0.00000 -0.01624 -0.01622 -0.00609 D197 2.04783 0.00002 0.00000 0.00180 0.00186 2.04969 D198 -3.13323 0.00004 0.00000 -0.01464 -0.01463 3.13533 Item Value Threshold Converged? Maximum Force 0.000447 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.037789 0.001800 NO RMS Displacement 0.004015 0.001200 NO Predicted change in Energy=-1.360243D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.970662 0.759751 1.429496 2 6 0 1.348883 1.363250 0.119323 3 6 0 1.366988 -1.347212 0.106690 4 6 0 0.981183 -0.760974 1.422578 5 1 0 1.709300 1.129301 2.195308 6 1 0 -0.035972 1.137585 1.756501 7 1 0 1.725412 -1.127318 2.184417 8 1 0 -0.020023 -1.155731 1.746185 9 6 0 2.277607 0.716596 -0.696627 10 1 0 2.867636 1.280452 -1.433808 11 6 0 2.287215 -0.680633 -0.702914 12 1 0 2.885402 -1.229809 -1.444564 13 1 0 1.212926 -2.433605 0.000025 14 1 0 1.178519 2.448049 0.021839 15 6 0 -0.317679 -0.704105 -1.099657 16 1 0 0.033033 -1.340580 -1.915747 17 6 0 -0.328127 0.705735 -1.094098 18 1 0 0.012486 1.353696 -1.905400 19 6 0 -1.452841 1.128626 -0.215668 20 6 0 -1.436978 -1.150359 -0.225723 21 8 0 -2.101588 -0.017715 0.285436 22 8 0 -1.906512 2.203418 0.142852 23 8 0 -1.876286 -2.234420 0.122567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491246 0.000000 3 C 2.519163 2.710551 0.000000 4 C 1.520777 2.519128 1.491336 0.000000 5 H 1.126331 2.119987 3.257702 2.168042 0.000000 6 H 1.123835 2.156177 3.296117 2.179595 1.799611 7 H 2.168082 3.257194 2.119851 1.126269 2.256703 8 H 2.179637 3.296338 2.156017 1.123818 2.900628 9 C 2.496070 1.395157 2.394545 2.890495 2.976002 10 H 3.473924 2.173864 3.395541 3.985608 3.812489 11 C 2.890534 2.394577 1.395207 2.495975 3.465478 12 H 3.985573 3.395671 2.173879 3.473666 4.494139 13 H 3.507078 3.801161 1.102435 2.207953 4.214257 14 H 2.207953 1.102414 3.800885 3.506971 2.597074 15 C 3.193636 2.921866 2.169554 2.837595 4.280984 16 H 4.059703 3.630932 2.422753 3.518430 5.080449 17 C 2.838714 2.171884 2.920599 3.193616 3.892391 18 H 3.520284 2.426016 3.630163 4.060251 4.443573 19 C 2.952287 2.831418 3.766314 3.489829 3.976423 20 C 3.490703 3.768065 2.830456 2.952291 4.577916 21 O 3.369280 3.720270 3.718943 3.368828 4.414310 22 O 3.466664 3.362148 4.829502 4.331755 4.294229 23 O 4.333386 4.831661 3.362472 3.467881 5.335476 6 7 8 9 10 6 H 0.000000 7 H 2.900926 0.000000 8 H 2.293394 1.799832 0.000000 9 C 3.398193 3.464874 3.840838 0.000000 10 H 4.316182 4.493727 4.938210 1.099775 0.000000 11 C 3.840812 2.975202 3.398110 1.397276 2.171854 12 H 4.938197 3.811243 4.316000 2.171938 2.510347 13 H 4.171133 2.596266 2.490421 3.397445 4.311399 14 H 2.490253 4.214153 4.170983 2.173044 2.517004 15 C 3.410105 3.890818 2.896788 2.986023 3.767806 16 H 4.430741 4.440830 3.666979 3.279685 3.890636 17 C 2.897888 4.280860 3.409866 2.635897 3.264752 18 H 3.668592 5.080959 4.430841 2.645336 2.894762 19 C 2.428383 4.577224 3.334684 3.783825 4.491485 20 C 3.335673 3.976181 2.428212 4.183947 5.089010 21 O 2.786668 4.413986 2.785997 4.547638 5.416108 22 O 2.690498 5.334104 4.172937 4.519095 5.111772 23 O 4.174554 4.295244 2.691731 5.160852 6.105851 11 12 13 14 15 11 C 0.000000 12 H 1.099757 0.000000 13 H 2.172816 2.516572 0.000000 14 H 3.397518 4.311661 4.881824 0.000000 15 C 2.635039 3.264208 2.557971 3.665030 0.000000 16 H 2.643451 2.893145 2.501406 4.406823 1.092750 17 C 2.985810 3.767748 3.664342 2.559484 1.409890 18 H 3.280071 3.891081 4.406285 2.504295 2.234453 19 C 4.183162 5.088491 4.454472 2.953192 2.330007 20 C 3.783910 4.491642 2.952909 4.455408 1.488534 21 O 4.547295 5.415915 4.111445 4.112004 2.360497 22 O 5.159498 6.104865 5.590463 3.097081 3.538631 23 O 4.520001 5.112612 3.098051 5.591734 2.502987 16 17 18 19 20 16 H 0.000000 17 C 2.234491 0.000000 18 H 2.694374 1.092740 0.000000 19 C 3.345903 1.488441 2.247895 0.000000 20 C 2.247954 2.329960 3.345527 2.279063 0.000000 21 O 3.339429 2.360435 3.339137 1.409282 1.409210 22 O 4.534268 2.502878 2.932561 1.220464 3.406484 23 O 2.932435 3.538584 4.533727 3.406433 1.220444 21 22 23 21 O 0.000000 22 O 2.234238 0.000000 23 O 2.234070 4.437987 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 -0.970973 -0.760405 1.440709 2 6 0 -1.371788 -1.354763 0.133077 3 6 0 -1.368950 1.355787 0.133219 4 6 0 -0.969741 0.760372 1.440964 5 1 0 -1.701913 -1.127854 2.214873 6 1 0 0.037071 -1.147546 1.752113 7 1 0 -1.700593 1.128849 2.214632 8 1 0 0.038846 1.145847 1.752616 9 6 0 -2.306531 -0.697103 -0.667050 10 1 0 -2.910973 -1.252893 -1.398659 11 6 0 -2.305340 0.700173 -0.666747 12 1 0 -2.909329 1.257454 -1.397569 13 1 0 -1.207904 2.441450 0.029471 14 1 0 -1.211230 -2.440373 0.028251 15 6 0 0.293982 0.705396 -1.099101 16 1 0 -0.062903 1.348411 -1.907350 17 6 0 0.293522 -0.704494 -1.100201 18 1 0 -0.063204 -1.345962 -1.909736 19 6 0 1.426830 -1.140210 -0.239258 20 6 0 1.428584 1.138852 -0.238563 21 8 0 2.091287 -0.001297 0.258184 22 8 0 1.876982 -2.220158 0.108029 23 8 0 1.881050 2.217827 0.108670 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2194106 0.8798458 0.6750714 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 470.4242666170 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) = -0.503806677859E-01 A.U. after 14 cycles Convg = 0.3290D-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 0.000374458 0.001135735 -0.000974413 2 6 0.000096243 -0.000655960 0.000327401 3 6 0.000223463 0.000581499 0.000499336 4 6 0.000365220 -0.001133256 -0.001070550 5 1 0.000018004 0.000191592 -0.000185831 6 1 -0.000168614 0.000031938 -0.000284760 7 1 0.000016524 -0.000189912 -0.000146690 8 1 -0.000161828 -0.000022124 -0.000245617 9 6 -0.000744151 -0.000363684 0.000291377 10 1 -0.000023112 -0.000112754 0.000278949 11 6 -0.000689814 0.000408236 0.000296890 12 1 -0.000035101 0.000117439 0.000254348 13 1 0.000013038 0.000187560 0.000130394 14 1 0.000057292 -0.000194057 0.000127264 15 6 0.000093432 -0.000367666 0.000190372 16 1 0.000004137 0.000073376 0.000068924 17 6 0.000147709 0.000369745 0.000275819 18 1 0.000105437 -0.000061720 0.000169619 19 6 0.000295741 0.000166188 -0.000411566 20 6 0.000311907 -0.000146287 -0.000368981 21 8 0.000333864 0.000038407 0.000897470 22 8 -0.000326612 0.000095901 -0.000059806 23 8 -0.000307238 -0.000150196 -0.000059947 ------------------------------------------------------------------- Cartesian Forces: Max 0.001135735 RMS 0.000388281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001248640 RMS 0.000142003 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 4 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03850 0.00262 0.00628 0.00742 0.01329 Eigenvalues --- 0.01486 0.01629 0.02007 0.02136 0.02469 Eigenvalues --- 0.02473 0.02894 0.03029 0.03045 0.03126 Eigenvalues --- 0.03268 0.03370 0.03606 0.03668 0.04009 Eigenvalues --- 0.04039 0.04065 0.04556 0.04918 0.05104 Eigenvalues --- 0.05205 0.05656 0.06543 0.06883 0.07213 Eigenvalues --- 0.07362 0.08016 0.08126 0.08353 0.09024 Eigenvalues --- 0.09386 0.11510 0.12535 0.13311 0.13854 Eigenvalues --- 0.14789 0.16378 0.17168 0.22289 0.24539 Eigenvalues --- 0.26432 0.27691 0.28597 0.28957 0.29885 Eigenvalues --- 0.29905 0.30740 0.32310 0.35290 0.35441 Eigenvalues --- 0.36682 0.36855 0.37238 0.39586 0.40909 Eigenvalues --- 0.53225 0.90285 0.91975 Eigenvectors required to have negative eigenvalues: R13 R7 R32 R31 R14 1 0.33785 0.33610 0.21038 0.20998 0.19281 R8 R9 R15 D161 D157 1 0.18579 0.15404 0.15136 -0.14802 0.14441 RFO step: Lambda0=1.067126412D-06 Lambda=-5.14406827D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00260441 RMS(Int)= 0.00001995 Iteration 2 RMS(Cart)= 0.00001438 RMS(Int)= 0.00001259 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81805 -0.00123 0.00000 -0.00279 -0.00280 2.81525 R2 2.87385 0.00068 0.00000 0.00246 0.00242 2.87627 R3 2.12846 -0.00005 0.00000 0.00018 0.00018 2.12864 R4 2.12374 0.00007 0.00000 0.00058 0.00056 2.12430 R5 2.63647 -0.00060 0.00000 -0.00163 -0.00163 2.63484 R6 2.08326 -0.00009 0.00000 -0.00031 -0.00031 2.08295 R7 4.10427 -0.00004 0.00000 -0.00326 -0.00325 4.10102 R8 4.58451 -0.00005 0.00000 0.00122 0.00122 4.58573 R9 5.35060 -0.00004 0.00000 -0.01615 -0.01615 5.33445 R10 2.81822 -0.00125 0.00000 -0.00305 -0.00306 2.81516 R11 2.63656 -0.00056 0.00000 -0.00189 -0.00189 2.63467 R12 2.08330 -0.00008 0.00000 -0.00039 -0.00039 2.08291 R13 4.09986 -0.00001 0.00000 0.00530 0.00531 4.10517 R14 4.57834 0.00001 0.00000 0.00691 0.00691 4.58525 R15 5.34879 -0.00004 0.00000 -0.00881 -0.00882 5.33997 R16 2.12834 -0.00003 0.00000 0.00033 0.00033 2.12867 R17 2.12371 0.00007 0.00000 0.00061 0.00060 2.12430 R18 4.58898 -0.00025 0.00000 -0.01185 -0.01182 4.57716 R19 5.26604 -0.00002 0.00000 -0.03768 -0.03771 5.22833 R20 5.08431 0.00003 0.00000 -0.00098 -0.00098 5.08332 R21 4.58866 -0.00024 0.00000 -0.01103 -0.01100 4.57765 R22 5.26477 0.00000 0.00000 -0.03307 -0.03308 5.23169 R23 5.08663 0.00004 0.00000 -0.00369 -0.00369 5.08294 R24 2.07827 -0.00026 0.00000 -0.00054 -0.00054 2.07773 R25 2.64047 -0.00047 0.00000 -0.00042 -0.00040 2.64007 R26 4.98112 -0.00023 0.00000 -0.00386 -0.00386 4.97726 R27 4.99896 -0.00007 0.00000 0.00112 0.00112 5.00008 R28 2.07824 -0.00025 0.00000 -0.00048 -0.00048 2.07775 R29 4.97950 -0.00021 0.00000 0.00027 0.00028 4.97978 R30 4.99540 -0.00003 0.00000 0.00424 0.00424 4.99964 R31 4.83387 -0.00009 0.00000 0.00485 0.00485 4.83871 R32 4.83672 -0.00011 0.00000 -0.00254 -0.00253 4.83419 R33 2.06500 -0.00009 0.00000 -0.00039 -0.00039 2.06461 R34 2.66431 0.00009 0.00000 -0.00025 -0.00027 2.66404 R35 2.81292 -0.00020 0.00000 -0.00088 -0.00089 2.81203 R36 2.06498 -0.00010 0.00000 -0.00023 -0.00023 2.06475 R37 2.81275 -0.00020 0.00000 -0.00042 -0.00043 2.81231 R38 2.66316 0.00021 0.00000 0.00059 0.00063 2.66378 R39 2.30634 0.00014 0.00000 0.00015 0.00016 2.30650 R40 2.66302 0.00022 0.00000 0.00096 0.00099 2.66401 R41 2.30630 0.00017 0.00000 0.00020 0.00020 2.30650 A1 1.98115 -0.00002 0.00000 0.00008 0.00008 1.98123 A2 1.87366 -0.00014 0.00000 -0.00218 -0.00219 1.87147 A3 1.92491 0.00011 0.00000 0.00195 0.00195 1.92686 A4 1.90355 0.00008 0.00000 0.00068 0.00068 1.90423 A5 1.92166 -0.00004 0.00000 0.00036 0.00034 1.92200 A6 1.85382 0.00000 0.00000 -0.00104 -0.00104 1.85278 A7 2.08873 -0.00013 0.00000 -0.00074 -0.00074 2.08800 A8 2.02275 -0.00004 0.00000 -0.00070 -0.00071 2.02204 A9 1.74417 0.00005 0.00000 0.00130 0.00131 1.74547 A10 2.20426 0.00003 0.00000 0.00110 0.00110 2.20536 A11 1.38924 0.00010 0.00000 -0.00082 -0.00082 1.38843 A12 2.10278 0.00013 0.00000 0.00086 0.00086 2.10365 A13 2.15447 0.00002 0.00000 0.00207 0.00206 2.15653 A14 1.41511 0.00003 0.00000 0.00046 0.00046 1.41558 A15 1.48887 -0.00004 0.00000 -0.00020 -0.00020 1.48867 A16 0.87088 -0.00006 0.00000 0.00217 0.00216 0.87304 A17 2.08844 -0.00013 0.00000 -0.00014 -0.00014 2.08830 A18 2.02261 -0.00004 0.00000 -0.00026 -0.00026 2.02234 A19 1.74489 0.00005 0.00000 -0.00069 -0.00069 1.74420 A20 2.20564 0.00003 0.00000 -0.00161 -0.00161 2.20403 A21 1.38982 0.00010 0.00000 -0.00250 -0.00250 1.38732 A22 2.10231 0.00014 0.00000 0.00121 0.00121 2.10353 A23 2.15557 0.00000 0.00000 -0.00034 -0.00035 2.15522 A24 1.41515 0.00002 0.00000 0.00045 0.00045 1.41560 A25 1.48944 -0.00005 0.00000 0.00054 0.00054 1.48998 A26 0.87151 -0.00006 0.00000 0.00091 0.00091 0.87242 A27 1.98110 -0.00003 0.00000 0.00011 0.00011 1.98121 A28 1.90366 0.00008 0.00000 0.00050 0.00051 1.90417 A29 1.92173 -0.00003 0.00000 0.00073 0.00072 1.92245 A30 1.87343 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A49 2.10773 -0.00006 0.00000 0.00001 0.00001 2.10774 A50 2.10147 -0.00006 0.00000 -0.00032 -0.00031 2.10116 A51 1.57358 0.00006 0.00000 -0.00088 -0.00088 1.57270 A52 1.81919 0.00002 0.00000 -0.00101 -0.00101 1.81818 A53 2.01719 -0.00001 0.00000 0.00143 0.00143 2.01862 A54 1.60055 0.00000 0.00000 0.00171 0.00171 1.60226 A55 1.87546 -0.00007 0.00000 -0.00061 -0.00062 1.87485 A56 0.86291 -0.00006 0.00000 -0.00059 -0.00059 0.86232 A57 1.56862 -0.00006 0.00000 -0.00068 -0.00068 1.56794 A58 2.28845 -0.00006 0.00000 -0.00673 -0.00672 2.28173 A59 1.30281 0.00006 0.00000 0.00131 0.00131 1.30412 A60 2.31697 -0.00008 0.00000 -0.00119 -0.00119 2.31579 A61 1.56564 0.00001 0.00000 -0.00450 -0.00450 1.56114 A62 2.19908 -0.00008 0.00000 0.00031 0.00031 2.19939 A63 2.10039 -0.00002 0.00000 0.00171 0.00171 2.10211 A64 1.86701 0.00009 0.00000 0.00047 0.00044 1.86745 A65 1.87466 -0.00006 0.00000 0.00068 0.00068 1.87534 A66 0.86260 -0.00007 0.00000 0.00044 0.00044 0.86304 A67 1.56819 -0.00005 0.00000 0.00065 0.00065 1.56883 A68 2.28739 -0.00006 0.00000 -0.00622 -0.00621 2.28118 A69 2.31592 -0.00007 0.00000 0.00083 0.00083 2.31675 A70 1.30422 0.00005 0.00000 0.00210 0.00210 1.30632 A71 1.56488 0.00002 0.00000 -0.00536 -0.00536 1.55952 A72 2.19902 -0.00007 0.00000 -0.00006 -0.00005 2.19897 A73 1.86715 0.00008 0.00000 0.00023 0.00021 1.86736 A74 2.10045 -0.00002 0.00000 0.00115 0.00115 2.10160 A75 0.83155 -0.00018 0.00000 0.00281 0.00281 0.83436 A76 2.07242 -0.00014 0.00000 -0.00803 -0.00804 2.06437 A77 1.83392 0.00012 0.00000 0.00435 0.00435 1.83827 A78 1.61027 -0.00017 0.00000 0.00653 0.00653 1.61680 A79 1.90349 -0.00010 0.00000 -0.00026 -0.00024 1.90325 A80 2.35245 0.00012 0.00000 0.00071 0.00067 2.35312 A81 2.02725 -0.00002 0.00000 -0.00045 -0.00043 2.02682 A82 0.83172 -0.00018 0.00000 0.00177 0.00177 0.83349 A83 2.07203 -0.00014 0.00000 -0.00787 -0.00789 2.06414 A84 1.83516 0.00011 0.00000 0.00362 0.00362 1.83878 A85 1.60946 -0.00016 0.00000 0.00678 0.00679 1.61625 A86 1.90354 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0.00000 0.00135 0.00135 -0.60125 D69 2.71227 -0.00011 0.00000 -0.00104 -0.00104 2.71123 D70 2.94774 0.00003 0.00000 -0.00086 -0.00086 2.94687 D71 -0.02058 -0.00002 0.00000 -0.00325 -0.00325 -0.02383 D72 1.09713 -0.00002 0.00000 -0.00240 -0.00240 1.09472 D73 -1.87119 -0.00008 0.00000 -0.00479 -0.00479 -1.87598 D74 1.07079 0.00003 0.00000 0.00029 0.00028 1.07107 D75 -0.33771 -0.00006 0.00000 -0.00148 -0.00148 -0.33919 D76 0.67864 0.00000 0.00000 -0.00702 -0.00699 0.67165 D77 -1.62482 0.00002 0.00000 -0.00298 -0.00297 -1.62779 D78 -2.41162 0.00003 0.00000 0.00037 0.00037 -2.41124 D79 -1.39527 0.00010 0.00000 -0.00517 -0.00514 -1.40040 D80 2.58445 0.00012 0.00000 -0.00112 -0.00111 2.58334 D81 1.71135 -0.00011 0.00000 -0.00142 -0.00142 1.70993 D82 2.72770 -0.00004 0.00000 -0.00696 -0.00693 2.72077 D83 0.42424 -0.00002 0.00000 -0.00292 -0.00291 0.42133 D84 -3.13609 -0.00004 0.00000 -0.00125 -0.00126 -3.13736 D85 -2.11975 0.00003 0.00000 -0.00679 -0.00677 -2.12652 D86 1.85997 0.00005 0.00000 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0.00171 -0.94233 D105 -0.33619 -0.00003 0.00000 0.00754 0.00755 -0.32864 D106 -3.01850 0.00000 0.00000 0.00171 0.00168 -3.01682 D107 -2.41065 -0.00004 0.00000 0.00752 0.00752 -2.40313 D108 0.00055 -0.00001 0.00000 -0.00086 -0.00086 -0.00031 D109 2.96951 0.00005 0.00000 0.00155 0.00155 2.97107 D110 0.87258 0.00004 0.00000 0.00053 0.00053 0.87311 D111 1.21323 0.00006 0.00000 0.00024 0.00024 1.21347 D112 -2.96819 -0.00006 0.00000 -0.00292 -0.00292 -2.97111 D113 0.00077 -0.00001 0.00000 -0.00051 -0.00051 0.00026 D114 -2.09617 -0.00002 0.00000 -0.00153 -0.00153 -2.09770 D115 -1.75552 0.00000 0.00000 -0.00182 -0.00182 -1.75734 D116 -0.87227 -0.00005 0.00000 -0.00126 -0.00126 -0.87354 D117 2.09669 0.00001 0.00000 0.00115 0.00115 2.09784 D118 -0.00025 0.00000 0.00000 0.00013 0.00013 -0.00012 D119 0.34040 0.00002 0.00000 -0.00016 -0.00016 0.34024 D120 -1.21291 -0.00006 0.00000 -0.00147 -0.00147 -1.21438 D121 1.75605 -0.00001 0.00000 0.00094 0.00094 1.75699 D122 -0.34089 -0.00002 0.00000 -0.00008 -0.00007 -0.34096 D123 -0.00024 0.00000 0.00000 -0.00037 -0.00037 -0.00061 D124 -1.43618 0.00003 0.00000 0.00019 0.00019 -1.43600 D125 2.16784 -0.00004 0.00000 0.00040 0.00041 2.16824 D126 -2.14933 0.00001 0.00000 -0.00092 -0.00092 -2.15025 D127 2.67963 0.00007 0.00000 -0.00046 -0.00047 2.67917 D128 0.00047 0.00000 0.00000 -0.00025 -0.00025 0.00022 D129 1.96649 0.00004 0.00000 -0.00157 -0.00157 1.96492 D130 1.03201 0.00004 0.00000 -0.00042 -0.00042 1.03159 D131 -2.67960 -0.00007 0.00000 0.00000 0.00001 -2.67959 D132 0.00047 0.00000 0.00000 -0.00025 -0.00025 0.00022 D133 -1.96615 -0.00004 0.00000 0.00219 0.00219 -1.96396 D134 1.43546 -0.00002 0.00000 0.00040 0.00041 1.43587 D135 -2.16766 0.00004 0.00000 0.00016 0.00016 -2.16750 D136 2.14891 0.00000 0.00000 0.00260 0.00259 2.15150 D137 -1.03204 -0.00004 0.00000 -0.00152 -0.00152 -1.03355 D138 -0.00020 0.00000 0.00000 -0.00064 -0.00064 -0.00085 D139 0.47242 -0.00013 0.00000 -0.00049 -0.00049 0.47193 D140 -0.00672 0.00000 0.00000 -0.00131 -0.00132 -0.00803 D141 1.79322 -0.00006 0.00000 0.00292 0.00292 1.79614 D142 -1.85431 -0.00007 0.00000 0.00591 0.00591 -1.84840 D143 -0.47287 0.00014 0.00000 -0.00002 -0.00002 -0.47289 D144 -0.00025 0.00000 0.00000 0.00013 0.00013 -0.00012 D145 -0.47938 0.00014 0.00000 -0.00068 -0.00069 -0.48008 D146 1.32055 0.00008 0.00000 0.00354 0.00354 1.32410 D147 -2.32697 0.00006 0.00000 0.00653 0.00653 -2.32045 D148 0.00597 0.00001 0.00000 -0.00059 -0.00059 0.00538 D149 0.47859 -0.00013 0.00000 -0.00044 -0.00044 0.47815 D150 -0.00055 0.00001 0.00000 -0.00126 -0.00126 -0.00181 D151 1.79939 -0.00006 0.00000 0.00297 0.00298 1.80237 D152 -1.84814 -0.00007 0.00000 0.00596 0.00596 -1.84218 D153 -1.79270 0.00006 0.00000 -0.00198 -0.00198 -1.79468 D154 -1.32008 -0.00008 0.00000 -0.00183 -0.00183 -1.32190 D155 -1.79921 0.00006 0.00000 -0.00264 -0.00265 -1.80186 D156 0.00073 -0.00001 0.00000 0.00158 0.00158 0.00231 D157 2.63638 -0.00002 0.00000 0.00457 0.00457 2.64095 D158 1.85514 0.00007 0.00000 -0.00746 -0.00746 1.84768 D159 2.32776 -0.00007 0.00000 -0.00731 -0.00731 2.32045 D160 1.84863 0.00007 0.00000 -0.00813 -0.00813 1.84049 D161 -2.63462 0.00001 0.00000 -0.00390 -0.00390 -2.63852 D162 0.00104 -0.00001 0.00000 -0.00091 -0.00091 0.00013 D163 0.27485 -0.00010 0.00000 -0.00277 -0.00276 0.27209 D164 1.84040 -0.00011 0.00000 -0.01140 -0.01140 1.82900 D165 -1.30098 -0.00007 0.00000 -0.01365 -0.01364 -1.31462 D166 0.79524 -0.00011 0.00000 -0.00159 -0.00159 0.79365 D167 2.36079 -0.00013 0.00000 -0.01022 -0.01022 2.35056 D168 -0.78059 -0.00008 0.00000 -0.01247 -0.01247 -0.79306 D169 2.05100 -0.00003 0.00000 -0.00317 -0.00317 2.04783 D170 -2.66663 -0.00004 0.00000 -0.01180 -0.01181 -2.67844 D171 0.47518 0.00001 0.00000 -0.01405 -0.01405 0.46113 D172 -1.56248 -0.00006 0.00000 0.00148 0.00148 -1.56100 D173 0.00307 -0.00008 0.00000 -0.00715 -0.00715 -0.00408 D174 -3.13830 -0.00003 0.00000 -0.00940 -0.00940 3.13548 D175 -0.27483 0.00010 0.00000 0.00056 0.00055 -0.27428 D176 -1.84108 0.00012 0.00000 0.01098 0.01098 -1.83011 D177 1.30000 0.00006 0.00000 0.01352 0.01351 1.31352 D178 -0.79486 0.00011 0.00000 -0.00041 -0.00042 -0.79529 D179 -2.36111 0.00013 0.00000 0.01000 0.01000 -2.35111 D180 0.77997 0.00008 0.00000 0.01254 0.01254 0.79251 D181 1.56142 0.00007 0.00000 -0.00173 -0.00173 1.55969 D182 -0.00482 0.00009 0.00000 0.00869 0.00869 0.00387 D183 3.13626 0.00004 0.00000 0.01123 0.01123 -3.13570 D184 -2.05181 0.00004 0.00000 0.00066 0.00066 -2.05115 D185 2.66513 0.00006 0.00000 0.01107 0.01108 2.67621 D186 -0.47698 0.00000 0.00000 0.01361 0.01362 -0.46336 D187 0.16539 -0.00016 0.00000 -0.00705 -0.00705 0.15834 D188 -0.92045 -0.00008 0.00000 -0.01719 -0.01716 -0.93762 D189 1.09259 -0.00023 0.00000 -0.00301 -0.00305 1.08953 D190 0.00674 -0.00014 0.00000 -0.01316 -0.01316 -0.00642 D191 -2.04860 -0.00019 0.00000 -0.00502 -0.00506 -2.05366 D192 -3.13445 -0.00010 0.00000 -0.01517 -0.01517 3.13357 D193 -0.16568 0.00016 0.00000 0.00626 0.00626 -0.15942 D194 0.91995 0.00008 0.00000 0.01751 0.01749 0.93744 D195 -1.09173 0.00022 0.00000 0.00134 0.00137 -1.09036 D196 -0.00609 0.00013 0.00000 0.01259 0.01260 0.00650 D197 2.04969 0.00018 0.00000 0.00311 0.00314 2.05283 D198 3.13533 0.00010 0.00000 0.01436 0.01437 -3.13349 Item Value Threshold Converged? Maximum Force 0.001249 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.026778 0.001800 NO RMS Displacement 0.002604 0.001200 NO Predicted change in Energy=-2.542738D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.967639 0.759805 1.427190 2 6 0 1.345844 1.362733 0.118437 3 6 0 1.366869 -1.348026 0.106986 4 6 0 0.978984 -0.762196 1.420608 5 1 0 1.707267 1.130692 2.191540 6 1 0 -0.038567 1.137631 1.756537 7 1 0 1.723539 -1.128564 2.182372 8 1 0 -0.021569 -1.158286 1.745697 9 6 0 2.275311 0.716428 -0.695468 10 1 0 2.867304 1.280301 -1.430633 11 6 0 2.285966 -0.680582 -0.701469 12 1 0 2.886641 -1.229026 -1.441265 13 1 0 1.212738 -2.434209 0.000435 14 1 0 1.175477 2.447437 0.021758 15 6 0 -0.318344 -0.703737 -1.103016 16 1 0 0.031641 -1.340406 -1.918989 17 6 0 -0.327726 0.705968 -1.097066 18 1 0 0.011959 1.353771 -1.908719 19 6 0 -1.447745 1.129707 -0.213452 20 6 0 -1.432546 -1.149869 -0.223325 21 8 0 -2.087928 -0.016570 0.299606 22 8 0 -1.905377 2.204542 0.140153 23 8 0 -1.876128 -2.233545 0.121094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489764 0.000000 3 C 2.518982 2.710864 0.000000 4 C 1.522058 2.519040 1.489716 0.000000 5 H 1.126427 2.117127 3.256574 2.169737 0.000000 6 H 1.124132 2.156534 3.297690 2.181193 1.799225 7 H 2.169705 3.257152 2.117216 1.126442 2.259332 8 H 2.181525 3.297473 2.156185 1.124133 2.902941 9 C 2.493505 1.394295 2.393986 2.888697 2.971381 10 H 3.470850 2.172845 3.394654 3.983356 3.806338 11 C 2.888579 2.393994 1.394209 2.493606 3.461951 12 H 3.983222 3.394693 2.172775 3.470937 4.489595 13 H 3.506769 3.801106 1.102227 2.206164 4.213552 14 H 2.206024 1.102250 3.801241 3.506728 2.593178 15 C 3.193376 2.920918 2.172362 2.838161 4.280459 16 H 4.060036 3.631142 2.426410 3.519189 5.080403 17 C 2.837735 2.170166 2.922376 3.194007 3.890568 18 H 3.520570 2.426662 3.632981 4.061635 4.442517 19 C 2.943232 2.822869 3.763495 3.484030 3.967126 20 C 3.483093 3.761571 2.825791 2.944195 4.570662 21 O 3.348237 3.704873 3.707492 3.349411 4.393077 22 O 3.463806 3.358504 4.830055 4.331356 4.290984 23 O 4.330478 4.828490 3.361751 3.464862 5.333437 6 7 8 9 10 6 H 0.000000 7 H 2.902067 0.000000 8 H 2.296006 1.799158 0.000000 9 C 3.397613 3.462717 3.840508 0.000000 10 H 4.315379 4.490505 4.937749 1.099489 0.000000 11 C 3.840722 2.972129 3.397284 1.397064 2.171335 12 H 4.938001 3.807052 4.315022 2.171343 2.509424 13 H 4.172254 2.593545 2.489464 3.397037 4.310816 14 H 2.489770 4.213835 4.172065 2.172657 2.516729 15 C 3.412617 3.891470 2.899975 2.984964 3.767239 16 H 4.433406 4.441684 3.669594 3.280491 3.891989 17 C 2.900517 4.281111 3.413280 2.633854 3.263332 18 H 3.671971 5.082177 4.434672 2.645930 2.896025 19 C 2.422128 4.571303 3.332741 3.776809 4.485963 20 C 3.331019 3.968464 2.422390 4.177821 5.084489 21 O 2.766714 4.394158 2.768490 4.534899 5.406470 22 O 2.689977 5.333787 4.175539 4.515628 5.108823 23 O 4.173264 4.292721 2.689778 5.157863 6.103697 11 12 13 14 15 11 C 0.000000 12 H 1.099500 0.000000 13 H 2.172486 2.516529 0.000000 14 H 3.397167 4.311021 4.881835 0.000000 15 C 2.635186 3.265313 2.560537 3.664221 0.000000 16 H 2.645695 2.896835 2.505112 4.407110 1.092542 17 C 2.985029 3.767602 3.665822 2.558144 1.409748 18 H 3.281334 3.892705 4.408575 2.505319 2.234188 19 C 4.178027 5.085082 4.452574 2.945002 2.329890 20 C 3.778383 4.488320 2.949088 4.449996 1.488065 21 O 4.535858 5.408051 4.102301 4.098578 2.360291 22 O 5.157482 6.103582 5.591080 3.092682 3.538676 23 O 4.517889 5.112141 3.097727 5.588717 2.503088 16 17 18 19 20 16 H 0.000000 17 C 2.234356 0.000000 18 H 2.694268 1.092618 0.000000 19 C 3.346476 1.488212 2.248304 0.000000 20 C 2.248427 2.329846 3.345947 2.279649 0.000000 21 O 3.341747 2.360311 3.341266 1.409614 1.409734 22 O 4.534177 2.503082 2.932212 1.220546 3.407016 23 O 2.932442 3.538672 4.533635 3.406890 1.220550 21 22 23 21 O 0.000000 22 O 2.234298 0.000000 23 O 2.234212 4.438224 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 -0.964212 -0.760465 1.439592 2 6 0 -1.366039 -1.355562 0.134298 3 6 0 -1.369251 1.355300 0.133930 4 6 0 -0.965558 0.761592 1.439225 5 1 0 -1.694712 -1.129590 2.213514 6 1 0 0.044302 -1.146235 1.752247 7 1 0 -1.696132 1.129742 2.213563 8 1 0 0.042374 1.149770 1.750781 9 6 0 -2.303328 -0.699854 -0.662945 10 1 0 -2.910033 -1.256826 -1.391346 11 6 0 -2.304803 0.697209 -0.663238 12 1 0 -2.912880 1.252596 -1.391721 13 1 0 -1.209536 2.440872 0.029384 14 1 0 -1.204345 -2.440960 0.030758 15 6 0 0.293272 0.704878 -1.103861 16 1 0 -0.064707 1.347150 -1.911936 17 6 0 0.293390 -0.704870 -1.103651 18 1 0 -0.062747 -1.347117 -1.912662 19 6 0 1.423730 -1.139556 -0.238692 20 6 0 1.423507 1.140092 -0.239282 21 8 0 2.079142 0.000390 0.269216 22 8 0 1.879485 -2.218806 0.103711 23 8 0 1.879395 2.219418 0.102718 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2190950 0.8824282 0.6765610 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 470.6232283466 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) = -0.504082715030E-01 A.U. after 14 cycles Convg = 0.2323D-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 0.000032091 0.000070839 0.000265136 2 6 0.000183822 0.000063727 0.000082907 3 6 0.000158039 -0.000005156 0.000054621 4 6 0.000065858 -0.000133582 0.000236591 5 1 -0.000000582 -0.000024866 -0.000020129 6 1 -0.000018512 -0.000149388 -0.000371757 7 1 0.000001468 0.000023429 -0.000030828 8 1 -0.000034742 0.000193373 -0.000349584 9 6 -0.000111112 -0.000037177 -0.000120029 10 1 0.000043138 -0.000015320 0.000031424 11 6 -0.000097857 0.000023599 -0.000088238 12 1 0.000026800 0.000022208 0.000023490 13 1 0.000019228 0.000007060 -0.000001200 14 1 0.000044592 0.000002765 -0.000007154 15 6 -0.000074953 -0.000009563 0.000111192 16 1 0.000068376 0.000000348 0.000075333 17 6 -0.000168778 -0.000018785 0.000062411 18 1 0.000121553 -0.000000335 0.000116081 19 6 -0.000172675 0.000006743 -0.000178439 20 6 -0.000149489 -0.000014944 -0.000135065 21 8 0.000266915 -0.000002404 0.000305351 22 8 -0.000108972 -0.000039360 -0.000025700 23 8 -0.000094206 0.000036789 -0.000036412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371757 RMS 0.000119590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083991 RMS 0.000025112 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 4 5 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03806 0.00250 0.00588 0.00665 0.01117 Eigenvalues --- 0.01438 0.01640 0.02006 0.02139 0.02438 Eigenvalues --- 0.02455 0.02878 0.03013 0.03033 0.03099 Eigenvalues --- 0.03267 0.03371 0.03605 0.03666 0.04005 Eigenvalues --- 0.04036 0.04065 0.04565 0.04928 0.05104 Eigenvalues --- 0.05148 0.05582 0.06554 0.06881 0.07177 Eigenvalues --- 0.07370 0.07969 0.08114 0.08362 0.08969 Eigenvalues --- 0.09388 0.11359 0.12565 0.13300 0.13796 Eigenvalues --- 0.14767 0.16370 0.17178 0.22325 0.24568 Eigenvalues --- 0.26507 0.27742 0.28592 0.28962 0.29882 Eigenvalues --- 0.29922 0.30740 0.32319 0.35297 0.35441 Eigenvalues --- 0.36650 0.36855 0.37242 0.39909 0.41118 Eigenvalues --- 0.53588 0.90200 0.91986 Eigenvectors required to have negative eigenvalues: R13 R7 R32 R31 R14 1 0.33813 0.33544 0.20993 0.20966 0.19354 R8 R9 R15 D161 D157 1 0.18348 0.15492 0.15182 -0.14813 0.14285 RFO step: Lambda0=3.730177077D-08 Lambda=-6.42287861D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00073622 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81525 -0.00003 0.00000 0.00001 0.00001 2.81526 R2 2.87627 -0.00004 0.00000 -0.00022 -0.00022 2.87605 R3 2.12864 -0.00002 0.00000 -0.00005 -0.00005 2.12859 R4 2.12430 -0.00007 0.00000 -0.00001 -0.00001 2.12429 R5 2.63484 0.00000 0.00000 -0.00014 -0.00014 2.63470 R6 2.08295 -0.00001 0.00000 -0.00002 -0.00002 2.08293 R7 4.10102 0.00003 0.00000 0.00158 0.00158 4.10260 R8 4.58573 -0.00003 0.00000 0.00009 0.00010 4.58582 R9 5.33445 0.00008 0.00000 0.00201 0.00201 5.33646 R10 2.81516 -0.00004 0.00000 0.00005 0.00004 2.81520 R11 2.63467 -0.00001 0.00000 -0.00004 -0.00004 2.63463 R12 2.08291 -0.00001 0.00000 -0.00002 -0.00002 2.08289 R13 4.10517 0.00002 0.00000 -0.00202 -0.00202 4.10315 R14 4.58525 -0.00002 0.00000 -0.00137 -0.00137 4.58388 R15 5.33997 0.00007 0.00000 -0.00059 -0.00059 5.33938 R16 2.12867 -0.00003 0.00000 -0.00010 -0.00010 2.12857 R17 2.12430 -0.00007 0.00000 -0.00008 -0.00008 2.12423 R18 4.57716 -0.00003 0.00000 -0.00132 -0.00132 4.57584 R19 5.22833 -0.00007 0.00000 -0.00658 -0.00658 5.22175 R20 5.08332 0.00005 0.00000 0.00571 0.00571 5.08903 R21 4.57765 -0.00004 0.00000 -0.00226 -0.00226 4.57539 R22 5.23169 -0.00007 0.00000 -0.00807 -0.00807 5.22362 R23 5.08294 0.00004 0.00000 0.00603 0.00603 5.08897 R24 2.07773 -0.00001 0.00000 0.00001 0.00001 2.07774 R25 2.64007 -0.00002 0.00000 -0.00011 -0.00011 2.63996 R26 4.97726 0.00002 0.00000 -0.00030 -0.00030 4.97696 R27 5.00008 -0.00004 0.00000 -0.00174 -0.00174 4.99834 R28 2.07775 -0.00001 0.00000 -0.00004 -0.00004 2.07772 R29 4.97978 0.00002 0.00000 -0.00160 -0.00160 4.97818 R30 4.99964 -0.00003 0.00000 -0.00137 -0.00137 4.99827 R31 4.83871 0.00001 0.00000 -0.00126 -0.00126 4.83745 R32 4.83419 0.00003 0.00000 0.00214 0.00214 4.83633 R33 2.06461 -0.00001 0.00000 0.00001 0.00001 2.06461 R34 2.66404 0.00000 0.00000 0.00003 0.00003 2.66407 R35 2.81203 -0.00004 0.00000 0.00001 0.00001 2.81205 R36 2.06475 -0.00001 0.00000 -0.00007 -0.00007 2.06468 R37 2.81231 -0.00004 0.00000 -0.00022 -0.00023 2.81209 R38 2.66378 -0.00005 0.00000 0.00003 0.00003 2.66382 R39 2.30650 -0.00003 0.00000 0.00002 0.00002 2.30652 R40 2.66401 -0.00005 0.00000 -0.00005 -0.00005 2.66397 R41 2.30650 -0.00004 0.00000 0.00001 0.00001 2.30651 A1 1.98123 0.00001 0.00000 0.00007 0.00007 1.98130 A2 1.87147 0.00000 0.00000 0.00029 0.00029 1.87176 A3 1.92686 -0.00003 0.00000 -0.00016 -0.00016 1.92670 A4 1.90423 -0.00001 0.00000 0.00002 0.00002 1.90425 A5 1.92200 -0.00001 0.00000 -0.00043 -0.00043 1.92157 A6 1.85278 0.00004 0.00000 0.00025 0.00025 1.85303 A7 2.08800 0.00000 0.00000 0.00033 0.00033 2.08833 A8 2.02204 0.00001 0.00000 -0.00006 -0.00006 2.02198 A9 1.74547 -0.00002 0.00000 -0.00082 -0.00082 1.74465 A10 2.20536 -0.00002 0.00000 -0.00083 -0.00083 2.20453 A11 1.38843 0.00000 0.00000 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0.00003 0.00000 0.00067 0.00067 2.32112 D160 1.84049 0.00003 0.00000 0.00059 0.00059 1.84108 D161 -2.63852 0.00000 0.00000 -0.00033 -0.00033 -2.63885 D162 0.00013 0.00000 0.00000 0.00024 0.00024 0.00037 D163 0.27209 0.00001 0.00000 0.00056 0.00056 0.27265 D164 1.82900 -0.00002 0.00000 -0.00240 -0.00240 1.82660 D165 -1.31462 0.00000 0.00000 -0.00436 -0.00436 -1.31897 D166 0.79365 0.00000 0.00000 0.00056 0.00056 0.79420 D167 2.35056 -0.00003 0.00000 -0.00240 -0.00240 2.34816 D168 -0.79306 -0.00001 0.00000 -0.00436 -0.00436 -0.79742 D169 2.04783 0.00000 0.00000 0.00110 0.00110 2.04893 D170 -2.67844 -0.00002 0.00000 -0.00186 -0.00186 -2.68030 D171 0.46113 -0.00001 0.00000 -0.00382 -0.00382 0.45731 D172 -1.56100 -0.00001 0.00000 0.00011 0.00011 -1.56089 D173 -0.00408 -0.00003 0.00000 -0.00285 -0.00285 -0.00693 D174 3.13548 -0.00001 0.00000 -0.00481 -0.00481 3.13068 D175 -0.27428 -0.00001 0.00000 -0.00030 -0.00030 -0.27458 D176 -1.83011 0.00002 0.00000 0.00232 0.00232 -1.82778 D177 1.31352 0.00000 0.00000 0.00398 0.00398 1.31749 D178 -0.79529 0.00000 0.00000 0.00005 0.00005 -0.79524 D179 -2.35111 0.00003 0.00000 0.00266 0.00267 -2.34845 D180 0.79251 0.00001 0.00000 0.00432 0.00432 0.79683 D181 1.55969 0.00000 0.00000 -0.00018 -0.00018 1.55952 D182 0.00387 0.00003 0.00000 0.00244 0.00244 0.00631 D183 -3.13570 0.00001 0.00000 0.00410 0.00410 -3.13160 D184 -2.05115 0.00000 0.00000 0.00034 0.00034 -2.05081 D185 2.67621 0.00003 0.00000 0.00296 0.00296 2.67917 D186 -0.46336 0.00001 0.00000 0.00461 0.00461 -0.45874 D187 0.15834 -0.00002 0.00000 -0.00173 -0.00173 0.15661 D188 -0.93762 -0.00003 0.00000 -0.00411 -0.00410 -0.94172 D189 1.08953 -0.00004 0.00000 -0.00185 -0.00185 1.08769 D190 -0.00642 -0.00005 0.00000 -0.00422 -0.00422 -0.01065 D191 -2.05366 -0.00002 0.00000 -0.00315 -0.00315 -2.05682 D192 3.13357 -0.00004 0.00000 -0.00553 -0.00553 3.12804 D193 -0.15942 0.00002 0.00000 0.00143 0.00143 -0.15799 D194 0.93744 0.00003 0.00000 0.00371 0.00370 0.94114 D195 -1.09036 0.00004 0.00000 0.00210 0.00210 -1.08826 D196 0.00650 0.00005 0.00000 0.00438 0.00438 0.01088 D197 2.05283 0.00003 0.00000 0.00365 0.00365 2.05648 D198 -3.13349 0.00004 0.00000 0.00592 0.00592 -3.12757 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.005928 0.001800 NO RMS Displacement 0.000736 0.001200 YES Predicted change in Energy=-3.190670D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.968076 0.759913 1.427273 2 6 0 1.346790 1.363111 0.118785 3 6 0 1.366781 -1.347819 0.106704 4 6 0 0.979197 -0.761971 1.420434 5 1 0 1.707158 1.130570 2.192227 6 1 0 -0.038492 1.137375 1.755903 7 1 0 1.723484 -1.128728 2.182197 8 1 0 -0.021801 -1.157165 1.745103 9 6 0 2.275264 0.716518 -0.695898 10 1 0 2.867671 1.280333 -1.430779 11 6 0 2.285606 -0.680435 -0.702068 12 1 0 2.886478 -1.228903 -1.441658 13 1 0 1.212843 -2.434068 0.000664 14 1 0 1.176536 2.447848 0.022362 15 6 0 -0.318066 -0.704031 -1.102158 16 1 0 0.031576 -1.340525 -1.918418 17 6 0 -0.327761 0.705688 -1.096505 18 1 0 0.012259 1.353447 -1.908003 19 6 0 -1.447816 1.129404 -0.213125 20 6 0 -1.432459 -1.150130 -0.222680 21 8 0 -2.085820 -0.016847 0.302743 22 8 0 -1.907817 2.204255 0.137378 23 8 0 -1.878439 -2.233842 0.118531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489769 0.000000 3 C 2.519008 2.711031 0.000000 4 C 1.521940 2.519006 1.489740 0.000000 5 H 1.126402 2.117334 3.256942 2.169632 0.000000 6 H 1.124124 2.156413 3.297095 2.180768 1.799366 7 H 2.169681 3.257120 2.117288 1.126391 2.259379 8 H 2.180839 3.296929 2.156121 1.124093 2.902232 9 C 2.493688 1.394222 2.393950 2.888699 2.972449 10 H 3.470988 2.172804 3.394658 3.983309 3.807281 11 C 2.888699 2.394004 1.394186 2.493666 3.462844 12 H 3.983267 3.394725 2.172797 3.470924 4.490326 13 H 3.506657 3.801377 1.102216 2.205957 4.213543 14 H 2.205981 1.102242 3.801367 3.506635 2.593279 15 C 3.193010 2.921561 2.171295 2.837203 4.280218 16 H 4.059867 3.631753 2.425685 3.518614 5.080481 17 C 2.837533 2.171003 2.921657 3.193297 3.890653 18 H 3.519934 2.426712 3.631888 4.060598 4.442324 19 C 2.943461 2.823934 3.763095 3.483706 3.967314 20 C 3.483272 3.762606 2.825477 2.943905 4.570620 21 O 3.345774 3.704177 3.705451 3.346456 4.390147 22 O 3.467090 3.361597 4.831269 4.333542 4.294560 23 O 4.333362 4.831167 3.364020 3.468060 5.336290 6 7 8 9 10 6 H 0.000000 7 H 2.901983 0.000000 8 H 2.294626 1.799410 0.000000 9 C 3.397340 3.463066 3.840010 0.000000 10 H 4.315224 4.490694 4.937273 1.099492 0.000000 11 C 3.840246 2.972530 3.397064 1.397004 2.171273 12 H 4.937521 3.807219 4.314937 2.171267 2.509329 13 H 4.171560 2.593020 2.489557 3.397076 4.310946 14 H 2.489738 4.213779 4.171326 2.172695 2.516872 15 C 3.411371 3.890409 2.898275 2.984688 3.767573 16 H 4.432329 4.440997 3.668496 3.280262 3.892316 17 C 2.899356 4.280488 3.411535 2.633694 3.263854 18 H 3.670622 5.081261 4.432777 2.645008 2.895940 19 C 2.421431 4.570981 3.331152 3.776886 4.486523 20 C 3.330258 3.967854 2.421194 4.177981 5.085054 21 O 2.763233 4.390833 2.764218 4.533669 5.406000 22 O 2.692997 5.336329 4.176240 4.517286 5.110580 23 O 4.175105 4.295793 2.692968 5.159570 6.105353 11 12 13 14 15 11 C 0.000000 12 H 1.099480 0.000000 13 H 2.172529 2.516698 0.000000 14 H 3.397203 4.311119 4.882099 0.000000 15 C 2.634338 3.264943 2.559868 3.665067 0.000000 16 H 2.644973 2.896589 2.504816 4.407871 1.092545 17 C 2.984394 3.767374 3.665421 2.559276 1.409764 18 H 3.280101 3.891933 4.407911 2.505905 2.234215 19 C 4.177682 5.084979 4.452319 2.946348 2.329850 20 C 3.778153 4.488355 2.948899 4.451106 1.488072 21 O 4.534243 5.407010 4.100657 4.098328 2.360280 22 O 5.158576 6.104522 5.592070 3.096094 3.538627 23 O 4.519483 5.113563 3.100001 5.591095 2.503032 16 17 18 19 20 16 H 0.000000 17 C 2.234201 0.000000 18 H 2.694062 1.092581 0.000000 19 C 3.346218 1.488092 2.248249 0.000000 20 C 2.248372 2.329805 3.345956 2.279607 0.000000 21 O 3.342012 2.360238 3.341711 1.409631 1.409710 22 O 4.533542 2.502947 2.931577 1.220556 3.406979 23 O 2.931780 3.538609 4.533235 3.406884 1.220555 21 22 23 21 O 0.000000 22 O 2.234351 0.000000 23 O 2.234281 4.438235 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 -0.965231 -0.760325 1.439631 2 6 0 -1.367777 -1.355345 0.134518 3 6 0 -1.368637 1.355686 0.133812 4 6 0 -0.965613 0.761615 1.439177 5 1 0 -1.695400 -1.128957 2.214064 6 1 0 0.043429 -1.146259 1.751582 7 1 0 -1.695781 1.130423 2.213509 8 1 0 0.042923 1.148367 1.750407 9 6 0 -2.303714 -0.698802 -0.663499 10 1 0 -2.911056 -1.255336 -1.391708 11 6 0 -2.304197 0.698202 -0.663807 12 1 0 -2.912151 1.253993 -1.392054 13 1 0 -1.208570 2.441256 0.029912 14 1 0 -1.206716 -2.440842 0.031122 15 6 0 0.293297 0.705089 -1.102805 16 1 0 -0.063983 1.347452 -1.911123 17 6 0 0.293034 -0.704674 -1.103057 18 1 0 -0.063701 -1.346610 -1.912002 19 6 0 1.423141 -1.139987 -0.238314 20 6 0 1.423880 1.139619 -0.238327 21 8 0 2.076944 -0.000442 0.272604 22 8 0 1.880669 -2.219519 0.100856 23 8 0 1.882625 2.218716 0.100581 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2191712 0.8822130 0.6764118 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 470.6180602258 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) = -0.504131210519E-01 A.U. after 11 cycles Convg = 0.9672D-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 0.000059994 0.000136992 0.000230281 2 6 0.000085863 0.000028238 0.000077461 3 6 0.000114051 -0.000037581 0.000105358 4 6 0.000053821 -0.000153225 0.000210310 5 1 0.000002805 -0.000002864 -0.000028387 6 1 -0.000014258 -0.000102562 -0.000342121 7 1 0.000001736 0.000009053 -0.000017555 8 1 -0.000033336 0.000113960 -0.000304236 9 6 -0.000010305 0.000038604 -0.000055022 10 1 0.000013688 -0.000012323 0.000006574 11 6 0.000003064 -0.000008806 -0.000057844 12 1 0.000006623 0.000009746 -0.000006013 13 1 0.000032210 -0.000010873 -0.000022880 14 1 0.000056675 -0.000001954 -0.000019111 15 6 -0.000090008 0.000018943 0.000040425 16 1 0.000060465 -0.000019457 0.000054503 17 6 -0.000124047 -0.000009367 0.000050711 18 1 0.000108349 0.000007589 0.000093996 19 6 -0.000201433 0.000062698 -0.000174903 20 6 -0.000201003 -0.000056278 -0.000150600 21 8 0.000160354 -0.000012565 0.000225290 22 8 -0.000055786 -0.000065340 0.000044852 23 8 -0.000029523 0.000067372 0.000038909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342121 RMS 0.000102524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000086986 RMS 0.000021469 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 4 5 6 7 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03760 0.00280 0.00432 0.00607 0.00974 Eigenvalues --- 0.01433 0.01642 0.02002 0.02139 0.02369 Eigenvalues --- 0.02441 0.02862 0.02997 0.03033 0.03086 Eigenvalues --- 0.03266 0.03372 0.03604 0.03665 0.04004 Eigenvalues --- 0.04035 0.04062 0.04567 0.04918 0.05068 Eigenvalues --- 0.05110 0.05533 0.06554 0.06884 0.07144 Eigenvalues --- 0.07370 0.07933 0.08115 0.08360 0.08938 Eigenvalues --- 0.09386 0.11293 0.12566 0.13298 0.13789 Eigenvalues --- 0.14765 0.16372 0.17180 0.22317 0.24560 Eigenvalues --- 0.26592 0.27778 0.28592 0.28966 0.29882 Eigenvalues --- 0.29941 0.30743 0.32334 0.35302 0.35441 Eigenvalues --- 0.36645 0.36855 0.37246 0.40138 0.41338 Eigenvalues --- 0.53965 0.90138 0.92013 Eigenvectors required to have negative eigenvalues: R7 R13 R32 R31 R14 1 0.34084 0.33194 0.21565 0.20431 0.19052 R8 R9 R15 D161 D157 1 0.18537 0.16235 0.15019 -0.14786 0.13902 RFO step: Lambda0=8.377964250D-08 Lambda=-6.89645992D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00123051 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81526 -0.00004 0.00000 -0.00052 -0.00053 2.81473 R2 2.87605 0.00004 0.00000 0.00045 0.00045 2.87650 R3 2.12859 -0.00002 0.00000 -0.00018 -0.00018 2.12841 R4 2.12429 -0.00006 0.00000 -0.00010 -0.00010 2.12418 R5 2.63470 0.00002 0.00000 -0.00023 -0.00023 2.63447 R6 2.08293 -0.00001 0.00000 -0.00011 -0.00011 2.08283 R7 4.10260 0.00003 0.00000 0.00247 0.00247 4.10507 R8 4.58582 -0.00003 0.00000 -0.00210 -0.00210 4.58373 R9 5.33646 0.00009 0.00000 0.00825 0.00825 5.34471 R10 2.81520 -0.00003 0.00000 -0.00014 -0.00014 2.81506 R11 2.63463 0.00003 0.00000 0.00018 0.00018 2.63481 R12 2.08289 0.00000 0.00000 0.00001 0.00001 2.08290 R13 4.10315 0.00003 0.00000 -0.00346 -0.00346 4.09969 R14 4.58388 -0.00001 0.00000 -0.00369 -0.00369 4.58019 R15 5.33938 0.00008 0.00000 0.00304 0.00304 5.34242 R16 2.12857 -0.00001 0.00000 -0.00020 -0.00020 2.12836 R17 2.12423 -0.00005 0.00000 -0.00013 -0.00013 2.12409 R18 4.57584 -0.00003 0.00000 0.00103 0.00103 4.57688 R19 5.22175 -0.00004 0.00000 0.00019 0.00019 5.22195 R20 5.08903 0.00001 0.00000 0.00916 0.00916 5.09818 R21 4.57539 -0.00003 0.00000 -0.00041 -0.00040 4.57499 R22 5.22362 -0.00004 0.00000 -0.00420 -0.00420 5.21941 R23 5.08897 0.00000 0.00000 0.01045 0.01045 5.09942 R24 2.07774 0.00000 0.00000 -0.00002 -0.00002 2.07772 R25 2.63996 0.00004 0.00000 -0.00020 -0.00020 2.63975 R26 4.97696 0.00004 0.00000 0.00056 0.00056 4.97752 R27 4.99834 -0.00002 0.00000 -0.00398 -0.00398 4.99436 R28 2.07772 0.00000 0.00000 -0.00002 -0.00002 2.07770 R29 4.97818 0.00004 0.00000 -0.00199 -0.00199 4.97619 R30 4.99827 -0.00001 0.00000 -0.00330 -0.00330 4.99497 R31 4.83745 0.00002 0.00000 -0.00219 -0.00219 4.83526 R32 4.83633 0.00002 0.00000 0.00355 0.00355 4.83988 R33 2.06461 0.00000 0.00000 0.00011 0.00011 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1.31985 D178 -0.79524 0.00001 0.00000 0.00059 0.00059 -0.79465 D179 -2.34845 0.00002 0.00000 0.00202 0.00201 -2.34643 D180 0.79683 0.00000 0.00000 0.00304 0.00304 0.79987 D181 1.55952 0.00001 0.00000 0.00098 0.00098 1.56049 D182 0.00631 0.00003 0.00000 0.00240 0.00240 0.00871 D183 -3.13160 0.00000 0.00000 0.00342 0.00342 -3.12818 D184 -2.05081 0.00001 0.00000 0.00105 0.00104 -2.04976 D185 2.67917 0.00003 0.00000 0.00247 0.00247 2.68164 D186 -0.45874 0.00000 0.00000 0.00349 0.00349 -0.45525 D187 0.15661 -0.00002 0.00000 -0.00115 -0.00115 0.15547 D188 -0.94172 -0.00002 0.00000 -0.00243 -0.00243 -0.94415 D189 1.08769 -0.00004 0.00000 -0.00297 -0.00297 1.08471 D190 -0.01065 -0.00004 0.00000 -0.00426 -0.00426 -0.01490 D191 -2.05682 -0.00002 0.00000 -0.00378 -0.00378 -2.06060 D192 3.12804 -0.00002 0.00000 -0.00507 -0.00507 3.12297 D193 -0.15799 0.00002 0.00000 0.00159 0.00159 -0.15640 D194 0.94114 0.00002 0.00000 0.00206 0.00206 0.94320 D195 -1.08826 0.00004 0.00000 0.00401 0.00401 -1.08425 D196 0.01088 0.00004 0.00000 0.00447 0.00447 0.01535 D197 2.05648 0.00002 0.00000 0.00514 0.00514 2.06162 D198 -3.12757 0.00002 0.00000 0.00560 0.00560 -3.12197 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.009385 0.001800 NO RMS Displacement 0.001231 0.001200 NO Predicted change in Energy=-3.405567D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.969904 0.760465 1.427498 2 6 0 1.348973 1.363696 0.119444 3 6 0 1.366981 -1.347485 0.106470 4 6 0 0.980269 -0.761662 1.420382 5 1 0 1.708052 1.131169 2.193191 6 1 0 -0.037354 1.137570 1.754230 7 1 0 1.723832 -1.129622 2.182110 8 1 0 -0.021795 -1.154967 1.743809 9 6 0 2.275784 0.716602 -0.696528 10 1 0 2.868289 1.280281 -1.431417 11 6 0 2.285465 -0.680246 -0.702973 12 1 0 2.886018 -1.228851 -1.442703 13 1 0 1.213470 -2.433862 0.001058 14 1 0 1.179227 2.448486 0.023374 15 6 0 -0.317629 -0.704490 -1.099851 16 1 0 0.032031 -1.340596 -1.916485 17 6 0 -0.327954 0.705367 -1.094413 18 1 0 0.013351 1.353167 -1.905291 19 6 0 -1.449844 1.128638 -0.213199 20 6 0 -1.433982 -1.150719 -0.222622 21 8 0 -2.086488 -0.017708 0.304262 22 8 0 -1.912783 2.203304 0.133941 23 8 0 -1.882571 -2.234539 0.114724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489491 0.000000 3 C 2.519174 2.711272 0.000000 4 C 1.522179 2.519033 1.489664 0.000000 5 H 1.126308 2.117412 3.257984 2.170187 0.000000 6 H 1.124069 2.155356 3.295872 2.180389 1.799770 7 H 2.170318 3.257568 2.117331 1.126282 2.260874 8 H 2.180000 3.295638 2.155607 1.124022 2.901850 9 C 2.493739 1.394102 2.393989 2.888760 2.973998 10 H 3.470946 2.172659 3.394727 3.983328 3.808696 11 C 2.888815 2.393968 1.394280 2.493752 3.464447 12 H 3.983331 3.394718 2.172897 3.470936 4.491884 13 H 3.506819 3.801819 1.102222 2.205701 4.214203 14 H 2.205628 1.102186 3.801520 3.506604 2.592891 15 C 3.192385 2.922608 2.169462 2.835380 4.279854 16 H 4.059099 3.632153 2.423734 3.516959 5.080168 17 C 2.836813 2.172310 2.920467 3.191836 3.890369 18 H 3.517637 2.425603 3.629465 4.058021 4.440591 19 C 2.946628 2.828300 3.764024 3.485293 3.970267 20 C 3.486286 3.766183 2.827086 2.946089 4.573352 21 O 3.347946 3.707402 3.705925 3.347266 4.391641 22 O 3.473464 3.368116 4.833809 4.337707 4.301212 23 O 4.339359 4.836341 3.368460 3.474185 5.342339 6 7 8 9 10 6 H 0.000000 7 H 2.902589 0.000000 8 H 2.292614 1.799990 0.000000 9 C 3.396180 3.464067 3.838865 0.000000 10 H 4.314102 4.491658 4.936099 1.099480 0.000000 11 C 3.838983 2.973395 3.396402 1.396896 2.171170 12 H 4.936237 3.807859 4.314474 2.171163 2.509220 13 H 4.170528 2.592007 2.489705 3.397141 4.311063 14 H 2.488862 4.214214 4.169800 2.172584 2.516754 15 C 3.408448 3.888390 2.894279 2.984621 3.768199 16 H 4.429477 4.439052 3.665393 3.279449 3.892125 17 C 2.895862 4.279325 3.407357 2.633988 3.264976 18 H 3.666217 5.079059 4.428081 2.642901 2.894916 19 C 2.421979 4.572687 3.329273 3.779376 4.489245 20 C 3.330883 3.969254 2.420980 4.180173 5.087286 21 O 2.763336 4.391038 2.761995 4.535440 5.408065 22 O 2.697843 5.341195 4.176780 4.521511 5.114779 23 O 4.178986 4.301287 2.698495 5.163263 6.108615 11 12 13 14 15 11 C 0.000000 12 H 1.099469 0.000000 13 H 2.172557 2.516726 0.000000 14 H 3.397103 4.311071 4.882520 0.000000 15 C 2.633287 3.264331 2.558709 3.666534 0.000000 16 H 2.643225 2.895202 2.503598 4.408657 1.092604 17 C 2.983808 3.767244 3.664807 2.561154 1.409905 18 H 3.277627 3.890119 4.406364 2.505742 2.234330 19 C 4.179051 5.086171 4.453151 2.951268 2.329897 20 C 3.779732 4.489667 2.950508 4.454622 1.488253 21 O 4.535135 5.407825 4.101153 4.101940 2.360522 22 O 5.161450 6.106880 5.594142 3.103686 3.538647 23 O 4.522939 5.116290 3.104532 5.595863 2.503056 16 17 18 19 20 16 H 0.000000 17 C 2.234134 0.000000 18 H 2.693851 1.092545 0.000000 19 C 3.345781 1.488064 2.248227 0.000000 20 C 2.248204 2.329887 3.345981 2.279431 0.000000 21 O 3.342136 2.360418 3.342266 1.409677 1.409640 22 O 4.532745 2.502869 2.931073 1.220543 3.406737 23 O 2.930981 3.538629 4.532837 3.406721 1.220533 21 22 23 21 O 0.000000 22 O 2.234295 0.000000 23 O 2.234244 4.437987 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 -0.969116 -0.760681 1.439348 2 6 0 -1.371926 -1.354838 0.134240 3 6 0 -1.368206 1.356431 0.133667 4 6 0 -0.967281 0.761497 1.439199 5 1 0 -1.699086 -1.128969 2.213995 6 1 0 0.039681 -1.147346 1.749751 7 1 0 -1.696752 1.131903 2.213267 8 1 0 0.042502 1.145266 1.749821 9 6 0 -2.305180 -0.696594 -0.665304 10 1 0 -2.912786 -1.252122 -1.394042 11 6 0 -2.303662 0.700302 -0.665353 12 1 0 -2.910396 1.257097 -1.393835 13 1 0 -1.207460 2.442015 0.030906 14 1 0 -1.212360 -2.440502 0.030864 15 6 0 0.293531 0.705499 -1.099817 16 1 0 -0.062750 1.348133 -1.908440 17 6 0 0.292538 -0.704405 -1.100842 18 1 0 -0.065682 -1.345716 -1.909578 19 6 0 1.423596 -1.140700 -0.237889 20 6 0 1.426024 1.138730 -0.236876 21 8 0 2.076902 -0.001884 0.275414 22 8 0 1.882806 -2.220626 0.097688 23 8 0 1.888189 2.217358 0.098780 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2195361 0.8810416 0.6756285 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 470.5501417263 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) = -0.504169412112E-01 A.U. after 13 cycles Convg = 0.6789D-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 -0.000007299 -0.000078817 0.000275204 2 6 -0.000051515 0.000028657 -0.000053273 3 6 0.000083984 -0.000052367 0.000057477 4 6 -0.000021170 0.000086947 0.000196746 5 1 0.000006545 -0.000027594 -0.000008199 6 1 -0.000036565 -0.000053934 -0.000218662 7 1 -0.000011089 0.000041591 0.000013889 8 1 -0.000029418 0.000001855 -0.000200356 9 6 0.000129160 0.000053181 -0.000046532 10 1 0.000002388 -0.000006009 -0.000025478 11 6 0.000083953 -0.000050117 -0.000018231 12 1 -0.000009450 -0.000002326 -0.000022984 13 1 0.000040361 -0.000024273 -0.000040367 14 1 0.000054514 0.000032203 -0.000048913 15 6 -0.000166031 0.000072372 -0.000042556 16 1 0.000033197 -0.000020263 0.000030490 17 6 -0.000095440 -0.000038521 0.000061384 18 1 0.000052538 0.000013959 0.000052742 19 6 -0.000082956 0.000099391 -0.000107062 20 6 -0.000112767 -0.000068983 -0.000116376 21 8 0.000132614 -0.000006098 0.000057754 22 8 -0.000016152 -0.000047433 0.000099807 23 8 0.000020600 0.000046579 0.000103495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275204 RMS 0.000080792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000111631 RMS 0.000018498 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 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03733 0.00272 0.00453 0.00621 0.00900 Eigenvalues --- 0.01434 0.01641 0.01995 0.02136 0.02286 Eigenvalues --- 0.02429 0.02853 0.02993 0.03032 0.03084 Eigenvalues --- 0.03265 0.03371 0.03604 0.03665 0.04005 Eigenvalues --- 0.04036 0.04059 0.04573 0.04907 0.05042 Eigenvalues --- 0.05109 0.05509 0.06550 0.06887 0.07136 Eigenvalues --- 0.07367 0.07918 0.08120 0.08357 0.08927 Eigenvalues --- 0.09381 0.11258 0.12561 0.13298 0.13796 Eigenvalues --- 0.14768 0.16370 0.17182 0.22308 0.24541 Eigenvalues --- 0.26672 0.27801 0.28594 0.28970 0.29882 Eigenvalues --- 0.29957 0.30749 0.32346 0.35306 0.35441 Eigenvalues --- 0.36647 0.36855 0.37250 0.40301 0.41545 Eigenvalues --- 0.54287 0.90063 0.92025 Eigenvectors required to have negative eigenvalues: R7 R13 R32 R31 R14 1 -0.34356 -0.32723 -0.21825 -0.19944 -0.18312 R8 R9 R15 D161 D157 1 -0.18043 -0.17151 -0.15302 0.14916 -0.13750 RFO step: Lambda0=6.097597743D-08 Lambda=-1.37724305D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029458 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81473 0.00011 0.00000 0.00048 0.00048 2.81521 R2 2.87650 -0.00008 0.00000 -0.00040 -0.00040 2.87611 R3 2.12841 -0.00001 0.00000 -0.00008 -0.00008 2.12834 R4 2.12418 -0.00004 0.00000 -0.00008 -0.00008 2.12411 R5 2.63447 0.00006 0.00000 0.00031 0.00031 2.63478 R6 2.08283 0.00001 0.00000 0.00008 0.00008 2.08291 R7 4.10507 0.00001 0.00000 -0.00108 -0.00108 4.10399 R8 4.58373 -0.00002 0.00000 -0.00256 -0.00256 4.58117 R9 5.34471 0.00003 0.00000 0.00093 0.00093 5.34564 R10 2.81506 0.00009 0.00000 0.00030 0.00030 2.81536 R11 2.63481 0.00005 0.00000 0.00018 0.00018 2.63499 R12 2.08290 0.00000 0.00000 0.00004 0.00004 2.08294 R13 4.09969 0.00004 0.00000 0.00007 0.00007 4.09976 R14 4.58019 0.00001 0.00000 -0.00099 -0.00099 4.57920 R15 5.34242 0.00004 0.00000 0.00121 0.00121 5.34363 R16 2.12836 -0.00001 0.00000 -0.00007 -0.00007 2.12830 R17 2.12409 -0.00003 0.00000 -0.00005 -0.00005 2.12405 R18 4.57688 -0.00001 0.00000 -0.00038 -0.00038 4.57650 R19 5.22195 -0.00005 0.00000 -0.00129 -0.00129 5.22066 R20 5.09818 -0.00001 0.00000 0.00117 0.00117 5.09936 R21 4.57499 -0.00001 0.00000 -0.00035 -0.00035 4.57464 R22 5.21941 -0.00004 0.00000 -0.00196 -0.00196 5.21746 R23 5.09942 -0.00002 0.00000 0.00106 0.00106 5.10048 R24 2.07772 0.00002 0.00000 0.00004 0.00004 2.07775 R25 2.63975 0.00005 0.00000 -0.00005 -0.00005 2.63970 R26 4.97752 0.00005 0.00000 0.00012 0.00012 4.97764 R27 4.99436 0.00001 0.00000 -0.00165 -0.00165 4.99271 R28 2.07770 0.00001 0.00000 0.00003 0.00003 2.07773 R29 4.97619 0.00005 0.00000 0.00033 0.00033 4.97652 R30 4.99497 0.00001 0.00000 -0.00109 -0.00109 4.99388 R31 4.83526 0.00003 0.00000 0.00040 0.00040 4.83566 R32 4.83988 0.00002 0.00000 -0.00037 -0.00037 4.83951 R33 2.06472 0.00000 0.00000 0.00000 0.00000 2.06473 R34 2.66433 0.00002 0.00000 0.00014 0.00014 2.66448 R35 2.81239 0.00000 0.00000 -0.00009 -0.00009 2.81230 R36 2.06461 0.00001 0.00000 0.00001 0.00001 2.06462 R37 2.81203 0.00001 0.00000 0.00002 0.00002 2.81205 R38 2.66390 -0.00001 0.00000 -0.00003 -0.00003 2.66387 R39 2.30649 -0.00001 0.00000 -0.00001 -0.00001 2.30648 R40 2.66383 -0.00002 0.00000 -0.00006 -0.00006 2.66378 R41 2.30647 -0.00002 0.00000 -0.00001 -0.00001 2.30646 A1 1.98137 0.00001 0.00000 -0.00005 -0.00005 1.98133 A2 1.87227 0.00001 0.00000 0.00032 0.00032 1.87259 A3 1.92564 -0.00003 0.00000 -0.00039 -0.00039 1.92525 A4 1.90481 -0.00001 0.00000 -0.00005 -0.00005 1.90476 A5 1.92083 0.00001 0.00000 -0.00024 -0.00024 1.92060 A6 1.85380 0.00002 0.00000 0.00046 0.00046 1.85426 A7 2.08888 0.00001 0.00000 0.00006 0.00006 2.08893 A8 2.02189 0.00001 0.00000 0.00003 0.00003 2.02192 A9 1.74317 -0.00001 0.00000 -0.00013 -0.00013 1.74305 A10 2.20329 -0.00001 0.00000 0.00016 0.00016 2.20345 A11 1.38756 -0.00001 0.00000 0.00002 0.00002 1.38758 A12 2.10390 -0.00002 0.00000 -0.00033 -0.00033 2.10357 A13 2.15372 0.00000 0.00000 0.00023 0.00023 2.15394 A14 1.41690 0.00000 0.00000 0.00013 0.00013 1.41703 A15 1.48985 0.00001 0.00000 0.00038 0.00038 1.49023 A16 0.87182 0.00000 0.00000 0.00008 0.00008 0.87190 A17 2.08848 0.00002 0.00000 0.00022 0.00022 2.08870 A18 2.02173 0.00001 0.00000 0.00012 0.00012 2.02185 A19 1.74397 -0.00001 0.00000 -0.00032 -0.00032 1.74365 A20 2.20442 -0.00002 0.00000 -0.00020 -0.00020 2.20423 A21 1.38788 -0.00001 0.00000 -0.00006 -0.00006 1.38783 A22 2.10354 -0.00002 0.00000 -0.00032 -0.00032 2.10322 A23 2.15529 0.00000 0.00000 -0.00009 -0.00009 2.15520 A24 1.41645 -0.00001 0.00000 0.00014 0.00014 1.41659 A25 1.49019 0.00000 0.00000 0.00017 0.00017 1.49036 A26 0.87232 -0.00001 0.00000 -0.00011 -0.00011 0.87221 A27 1.98137 0.00001 0.00000 -0.00003 -0.00003 1.98134 A28 1.90501 -0.00002 0.00000 -0.00012 -0.00012 1.90489 A29 1.92035 0.00001 0.00000 -0.00022 -0.00022 1.92014 A30 1.87199 0.00002 0.00000 0.00035 0.00035 1.87235 A31 1.92583 -0.00003 0.00000 -0.00022 -0.00022 1.92561 A32 1.85421 0.00002 0.00000 0.00027 0.00027 1.85448 A33 1.86005 0.00004 0.00000 0.00085 0.00085 1.86090 A34 1.95165 0.00003 0.00000 0.00067 0.00067 1.95232 A35 2.19060 0.00005 0.00000 0.00078 0.00078 2.19137 A36 0.84267 -0.00001 0.00000 0.00000 0.00000 0.84267 A37 1.86052 0.00004 0.00000 0.00081 0.00081 1.86134 A38 1.95237 0.00002 0.00000 0.00086 0.00086 1.95323 A39 2.19078 0.00005 0.00000 0.00058 0.00058 2.19135 A40 0.84278 0.00000 0.00000 0.00008 0.00008 0.84286 A41 2.10774 0.00002 0.00000 0.00010 0.00010 2.10783 A42 2.06174 -0.00002 0.00000 -0.00015 -0.00015 2.06159 A43 2.10115 0.00000 0.00000 0.00003 0.00003 2.10119 A44 2.01964 0.00001 0.00000 0.00017 0.00017 2.01981 A45 1.60294 0.00001 0.00000 0.00011 0.00011 1.60304 A46 1.57268 0.00000 0.00000 0.00010 0.00010 1.57279 A47 1.81798 0.00000 0.00000 0.00025 0.00025 1.81823 A48 2.06155 -0.00001 0.00000 -0.00005 -0.00005 2.06151 A49 2.10788 0.00001 0.00000 0.00000 0.00000 2.10788 A50 2.10116 0.00000 0.00000 0.00004 0.00004 2.10120 A51 1.57385 0.00000 0.00000 -0.00007 -0.00007 1.57378 A52 1.81938 0.00000 0.00000 -0.00007 -0.00007 1.81931 A53 2.01968 0.00000 0.00000 0.00010 0.00010 2.01978 A54 1.60293 0.00000 0.00000 0.00006 0.00006 1.60299 A55 1.87540 0.00000 0.00000 -0.00011 -0.00011 1.87529 A56 0.86301 0.00000 0.00000 -0.00011 -0.00011 0.86291 A57 1.56825 0.00000 0.00000 -0.00001 -0.00001 1.56824 A58 2.28555 0.00001 0.00000 0.00062 0.00062 2.28617 A59 1.30425 -0.00002 0.00000 -0.00048 -0.00048 1.30377 A60 2.31662 -0.00001 0.00000 -0.00015 -0.00015 2.31646 A61 1.56339 0.00001 0.00000 0.00048 0.00048 1.56387 A62 2.19864 0.00001 0.00000 0.00006 0.00006 2.19870 A63 2.10139 0.00000 0.00000 0.00000 0.00000 2.10139 A64 1.86717 0.00000 0.00000 0.00005 0.00005 1.86722 A65 1.87501 0.00000 0.00000 0.00009 0.00009 1.87510 A66 0.86249 0.00000 0.00000 0.00001 0.00001 0.86250 A67 1.56840 0.00000 0.00000 -0.00003 -0.00003 1.56838 A68 2.28445 0.00002 0.00000 0.00092 0.00092 2.28537 A69 2.31577 0.00000 0.00000 0.00012 0.00012 2.31589 A70 1.30419 -0.00002 0.00000 -0.00083 -0.00083 1.30336 A71 1.56242 0.00001 0.00000 0.00080 0.00080 1.56322 A72 2.19908 0.00001 0.00000 -0.00007 -0.00007 2.19901 A73 1.86736 0.00000 0.00000 -0.00003 -0.00003 1.86733 A74 2.10178 0.00000 0.00000 0.00014 0.00014 2.10192 A75 0.83259 0.00000 0.00000 -0.00013 -0.00013 0.83246 A76 2.06159 -0.00001 0.00000 -0.00050 -0.00050 2.06110 A77 1.84285 0.00002 0.00000 0.00064 0.00064 1.84349 A78 1.61322 -0.00001 0.00000 -0.00082 -0.00082 1.61240 A79 1.90346 -0.00001 0.00000 -0.00010 -0.00010 1.90336 A80 2.35298 0.00003 0.00000 0.00014 0.00014 2.35313 A81 2.02674 -0.00002 0.00000 -0.00005 -0.00005 2.02669 A82 0.83309 0.00000 0.00000 -0.00015 -0.00015 0.83294 A83 2.06127 -0.00001 0.00000 -0.00052 -0.00052 2.06075 A84 1.84436 0.00001 0.00000 0.00030 0.00030 1.84466 A85 1.61255 0.00000 0.00000 -0.00063 -0.00063 1.61192 A86 1.90343 -0.00001 0.00000 -0.00009 -0.00009 1.90335 A87 2.35302 0.00002 0.00000 0.00008 0.00008 2.35309 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0.00140 0.01674 D197 2.06162 -0.00002 0.00000 0.00048 0.00048 2.06210 D198 -3.12197 -0.00001 0.00000 0.00089 0.00089 -3.12108 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002076 0.001800 NO RMS Displacement 0.000295 0.001200 YES Predicted change in Energy=-6.581386D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.970072 0.760391 1.427546 2 6 0 1.349013 1.363589 0.119150 3 6 0 1.367231 -1.347448 0.106489 4 6 0 0.980323 -0.761528 1.420481 5 1 0 1.708119 1.130996 2.193324 6 1 0 -0.037382 1.137319 1.753739 7 1 0 1.723492 -1.129379 2.182596 8 1 0 -0.022031 -1.154510 1.743318 9 6 0 2.276000 0.716524 -0.696922 10 1 0 2.868419 1.280175 -1.431932 11 6 0 2.285680 -0.680297 -0.703231 12 1 0 2.886095 -1.229026 -1.443009 13 1 0 1.213972 -2.433878 0.001033 14 1 0 1.179718 2.448498 0.023127 15 6 0 -0.317692 -0.704411 -1.099438 16 1 0 0.032427 -1.340445 -1.915933 17 6 0 -0.327963 0.705521 -1.093761 18 1 0 0.013947 1.353391 -1.904332 19 6 0 -1.450357 1.128642 -0.213097 20 6 0 -1.434368 -1.150796 -0.222781 21 8 0 -2.086370 -0.017847 0.304778 22 8 0 -1.913881 2.203153 0.133724 23 8 0 -1.883219 -2.234634 0.114142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489747 0.000000 3 C 2.519109 2.711128 0.000000 4 C 1.521969 2.519031 1.489824 0.000000 5 H 1.126268 2.117842 3.257878 2.169936 0.000000 6 H 1.124029 2.155266 3.295518 2.180001 1.800013 7 H 2.170017 3.257750 2.117710 1.126247 2.260453 8 H 2.179638 3.295225 2.155570 1.123998 2.901631 9 C 2.494141 1.394264 2.394016 2.889085 2.974525 10 H 3.471385 2.172880 3.394805 3.983681 3.809335 11 C 2.889051 2.393977 1.394376 2.494135 3.464735 12 H 3.983592 3.394792 2.172997 3.471325 4.492243 13 H 3.506819 3.801703 1.102244 2.205942 4.214102 14 H 2.205913 1.102229 3.801488 3.506654 2.593217 15 C 3.192119 2.922240 2.169498 2.835154 4.279592 16 H 4.058514 3.631358 2.423208 3.516434 5.079563 17 C 2.836352 2.171740 2.920439 3.191435 3.889934 18 H 3.516708 2.424249 3.628954 4.057234 4.439647 19 C 2.947166 2.828791 3.764566 3.485616 3.970747 20 C 3.486767 3.766466 2.827729 2.946621 4.573770 21 O 3.347850 3.707382 3.706011 3.347008 4.391423 22 O 3.474583 3.369208 4.834585 4.338375 4.302367 23 O 4.340100 4.836792 3.369359 3.475117 5.343049 6 7 8 9 10 6 H 0.000000 7 H 2.902157 0.000000 8 H 2.291904 1.800124 0.000000 9 C 3.396255 3.464715 3.838813 0.000000 10 H 4.314231 4.492396 4.936051 1.099500 0.000000 11 C 3.838886 2.974177 3.396470 1.396869 2.171183 12 H 4.936143 3.808751 4.314560 2.171181 2.509287 13 H 4.170290 2.592401 2.489989 3.397070 4.311006 14 H 2.489085 4.214285 4.169523 2.172565 2.516721 15 C 3.407516 3.888286 2.893314 2.984680 3.768346 16 H 4.428395 4.438714 3.664376 3.278831 3.891627 17 C 2.894675 4.279000 3.406219 2.634051 3.265187 18 H 3.664807 5.078353 4.426761 2.642030 2.894224 19 C 2.421780 4.572889 3.328732 3.780167 4.490027 20 C 3.330717 3.969682 2.420797 4.180733 5.087794 21 O 2.762653 4.390530 2.760960 4.535744 5.408415 22 O 2.698463 5.341735 4.176577 4.522736 5.116011 23 O 4.179170 4.302145 2.699056 5.163939 6.109197 11 12 13 14 15 11 C 0.000000 12 H 1.099488 0.000000 13 H 2.172463 2.516530 0.000000 14 H 3.397073 4.311085 4.882546 0.000000 15 C 2.633459 3.264585 2.558923 3.666500 0.000000 16 H 2.642648 2.894735 2.503278 4.408210 1.092606 17 C 2.983979 3.767574 3.664964 2.560958 1.409981 18 H 3.277087 3.889849 4.406119 2.504671 2.234365 19 C 4.179768 5.086855 4.453768 2.952137 2.329938 20 C 3.780339 4.490154 2.951287 4.455203 1.488205 21 O 4.535388 5.408061 4.101429 4.102379 2.360384 22 O 5.162470 6.107840 5.594920 3.105283 3.538705 23 O 4.523691 5.116866 3.105653 5.596570 2.503045 16 17 18 19 20 16 H 0.000000 17 C 2.234240 0.000000 18 H 2.693925 1.092549 0.000000 19 C 3.345847 1.488075 2.248327 0.000000 20 C 2.248159 2.329947 3.346070 2.279515 0.000000 21 O 3.342173 2.360332 3.342423 1.409661 1.409609 22 O 4.532803 2.502950 2.931261 1.220539 3.406759 23 O 2.930951 3.538695 4.532924 3.406770 1.220528 21 22 23 21 O 0.000000 22 O 2.234246 0.000000 23 O 2.234224 4.437936 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 -0.969254 -0.760775 1.439437 2 6 0 -1.371986 -1.354861 0.133982 3 6 0 -1.368667 1.356264 0.133863 4 6 0 -0.967414 0.761193 1.439413 5 1 0 -1.699042 -1.129058 2.214198 6 1 0 0.039781 -1.147207 1.749211 7 1 0 -1.696460 1.131393 2.213930 8 1 0 0.042641 1.144696 1.749391 9 6 0 -2.305519 -0.696670 -0.665563 10 1 0 -2.913051 -1.252176 -1.394410 11 6 0 -2.304099 0.700198 -0.665406 12 1 0 -2.910784 1.257110 -1.393867 13 1 0 -1.208257 2.441921 0.031106 14 1 0 -1.212801 -2.440623 0.030591 15 6 0 0.293351 0.705469 -1.099378 16 1 0 -0.063488 1.348050 -1.907798 17 6 0 0.292408 -0.704511 -1.100236 18 1 0 -0.066423 -1.345873 -1.908666 19 6 0 1.424053 -1.140621 -0.237939 20 6 0 1.426188 1.138893 -0.237068 21 8 0 2.076688 -0.001638 0.275802 22 8 0 1.883946 -2.220380 0.097224 23 8 0 1.888554 2.217554 0.098185 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2196139 0.8808081 0.6754874 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 470.5384128503 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) = -0.504178284097E-01 A.U. after 11 cycles Convg = 0.4092D-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 0.000036196 0.000088423 0.000061757 2 6 -0.000031690 -0.000032158 0.000035881 3 6 0.000040731 -0.000009676 0.000091985 4 6 0.000025838 -0.000053454 0.000053477 5 1 0.000001974 0.000010785 -0.000020686 6 1 -0.000040322 -0.000011640 -0.000176113 7 1 -0.000005449 -0.000000372 0.000000507 8 1 -0.000032048 -0.000038501 -0.000177072 9 6 0.000054162 0.000016730 0.000022899 10 1 -0.000009365 -0.000006814 0.000000019 11 6 0.000043968 -0.000003438 0.000028500 12 1 -0.000013557 0.000000989 -0.000003794 13 1 0.000028409 -0.000006186 -0.000017051 14 1 0.000041331 -0.000002401 -0.000030166 15 6 -0.000078126 0.000030541 -0.000047235 16 1 0.000006314 -0.000006790 0.000006500 17 6 -0.000026431 -0.000004473 0.000052911 18 1 -0.000005067 0.000009497 0.000012686 19 6 -0.000015179 0.000072541 -0.000054963 20 6 -0.000043216 -0.000048130 -0.000059617 21 8 0.000021370 0.000002062 0.000039973 22 8 -0.000009480 -0.000044388 0.000084697 23 8 0.000009637 0.000036852 0.000094905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177072 RMS 0.000048435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053082 RMS 0.000011330 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 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03689 0.00312 0.00406 0.00635 0.00846 Eigenvalues --- 0.01430 0.01640 0.01984 0.02074 0.02176 Eigenvalues --- 0.02412 0.02841 0.02998 0.03031 0.03096 Eigenvalues --- 0.03264 0.03371 0.03605 0.03661 0.03988 Eigenvalues --- 0.04034 0.04054 0.04515 0.04838 0.04955 Eigenvalues --- 0.05108 0.05447 0.06548 0.06854 0.07125 Eigenvalues --- 0.07366 0.07904 0.08121 0.08355 0.08912 Eigenvalues --- 0.09378 0.11116 0.12558 0.13298 0.13794 Eigenvalues --- 0.14769 0.16357 0.17184 0.22298 0.24535 Eigenvalues --- 0.26849 0.27825 0.28593 0.28976 0.29883 Eigenvalues --- 0.29977 0.30750 0.32356 0.35310 0.35441 Eigenvalues --- 0.36645 0.36855 0.37251 0.40421 0.41768 Eigenvalues --- 0.54586 0.90047 0.92083 Eigenvectors required to have negative eigenvalues: R7 R13 R32 R31 R9 1 -0.33977 -0.32625 -0.21731 -0.19935 -0.17818 R14 R8 R15 D161 D186 1 -0.17384 -0.16376 -0.15901 0.15345 -0.13961 RFO step: Lambda0=1.570034939D-08 Lambda=-1.19581702D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047443 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81521 -0.00005 0.00000 -0.00035 -0.00035 2.81486 R2 2.87611 0.00005 0.00000 0.00048 0.00048 2.87658 R3 2.12834 -0.00001 0.00000 -0.00012 -0.00012 2.12822 R4 2.12411 -0.00002 0.00000 -0.00001 -0.00001 2.12410 R5 2.63478 0.00000 0.00000 0.00006 0.00006 2.63484 R6 2.08291 -0.00001 0.00000 -0.00001 -0.00001 2.08290 R7 4.10399 0.00001 0.00000 -0.00122 -0.00122 4.10277 R8 4.58117 0.00000 0.00000 -0.00315 -0.00315 4.57802 R9 5.34564 0.00002 0.00000 0.00202 0.00202 5.34766 R10 2.81536 -0.00005 0.00000 -0.00033 -0.00033 2.81503 R11 2.63499 0.00000 0.00000 0.00003 0.00003 2.63502 R12 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R13 4.09976 0.00002 0.00000 0.00040 0.00040 4.10016 R14 4.57920 0.00001 0.00000 -0.00092 -0.00092 4.57828 R15 5.34363 0.00003 0.00000 0.00219 0.00219 5.34582 R16 2.12830 0.00000 0.00000 -0.00006 -0.00006 2.12824 R17 2.12405 -0.00002 0.00000 0.00006 0.00006 2.12411 R18 4.57650 -0.00004 0.00000 -0.00118 -0.00117 4.57533 R19 5.22066 -0.00001 0.00000 -0.00073 -0.00073 5.21993 R20 5.09936 -0.00003 0.00000 0.00093 0.00093 5.10029 R21 4.57464 -0.00003 0.00000 -0.00109 -0.00109 4.57355 R22 5.21746 -0.00001 0.00000 -0.00230 -0.00230 5.21516 R23 5.10048 -0.00003 0.00000 0.00094 0.00094 5.10142 R24 2.07775 -0.00001 0.00000 -0.00005 -0.00005 2.07771 R25 2.63970 0.00002 0.00000 -0.00016 -0.00016 2.63953 R26 4.97764 0.00002 0.00000 0.00039 0.00039 4.97802 R27 4.99271 0.00001 0.00000 -0.00153 -0.00153 4.99118 R28 2.07773 -0.00001 0.00000 -0.00002 -0.00002 2.07771 R29 4.97652 0.00002 0.00000 0.00058 0.00058 4.97709 R30 4.99388 0.00002 0.00000 -0.00114 -0.00114 4.99274 R31 4.83566 0.00002 0.00000 0.00091 0.00091 4.83657 R32 4.83951 0.00000 0.00000 -0.00027 -0.00027 4.83924 R33 2.06473 0.00000 0.00000 0.00001 0.00001 2.06473 R34 2.66448 0.00002 0.00000 0.00019 0.00019 2.66467 R35 2.81230 0.00001 0.00000 0.00000 0.00000 2.81230 R36 2.06462 0.00000 0.00000 0.00001 0.00001 2.06463 R37 2.81205 0.00000 0.00000 0.00008 0.00008 2.81213 R38 2.66387 0.00001 0.00000 0.00005 0.00005 2.66392 R39 2.30648 -0.00001 0.00000 -0.00003 -0.00003 2.30646 R40 2.66378 0.00000 0.00000 0.00003 0.00002 2.66380 R41 2.30646 0.00000 0.00000 -0.00001 -0.00001 2.30646 A1 1.98133 0.00000 0.00000 -0.00008 -0.00008 1.98125 A2 1.87259 -0.00001 0.00000 0.00015 0.00015 1.87274 A3 1.92525 -0.00001 0.00000 -0.00063 -0.00063 1.92462 A4 1.90476 0.00000 0.00000 0.00043 0.00043 1.90518 A5 1.92060 -0.00001 0.00000 -0.00025 -0.00025 1.92034 A6 1.85426 0.00001 0.00000 0.00045 0.00045 1.85471 A7 2.08893 0.00000 0.00000 0.00006 0.00006 2.08900 A8 2.02192 0.00001 0.00000 0.00005 0.00005 2.02198 A9 1.74305 0.00000 0.00000 -0.00030 -0.00030 1.74275 A10 2.20345 0.00000 0.00000 0.00002 0.00002 2.20348 A11 1.38758 0.00000 0.00000 -0.00010 -0.00010 1.38747 A12 2.10357 -0.00001 0.00000 -0.00045 -0.00045 2.10312 A13 2.15394 0.00001 0.00000 0.00029 0.00029 2.15423 A14 1.41703 0.00000 0.00000 0.00013 0.00013 1.41716 A15 1.49023 0.00000 0.00000 0.00068 0.00068 1.49091 A16 0.87190 0.00000 0.00000 -0.00004 -0.00004 0.87186 A17 2.08870 0.00000 0.00000 0.00023 0.00023 2.08893 A18 2.02185 0.00001 0.00000 0.00022 0.00022 2.02206 A19 1.74365 0.00000 0.00000 -0.00057 -0.00057 1.74308 A20 2.20423 0.00000 0.00000 -0.00044 -0.00044 2.20379 A21 1.38783 0.00000 0.00000 -0.00013 -0.00013 1.38769 A22 2.10322 0.00000 0.00000 -0.00039 -0.00039 2.10282 A23 2.15520 0.00000 0.00000 -0.00017 -0.00017 2.15503 A24 1.41659 0.00000 0.00000 0.00029 0.00029 1.41688 A25 1.49036 0.00000 0.00000 0.00028 0.00028 1.49064 A26 0.87221 0.00000 0.00000 -0.00023 -0.00023 0.87198 A27 1.98134 0.00000 0.00000 -0.00008 -0.00008 1.98126 A28 1.90489 0.00000 0.00000 0.00034 0.00034 1.90522 A29 1.92014 0.00000 0.00000 -0.00017 -0.00017 1.91997 A30 1.87235 0.00000 0.00000 0.00023 0.00023 1.87258 A31 1.92561 -0.00001 0.00000 -0.00045 -0.00045 1.92516 A32 1.85448 0.00001 0.00000 0.00016 0.00016 1.85464 A33 1.86090 0.00003 0.00000 0.00147 0.00147 1.86237 A34 1.95232 0.00002 0.00000 0.00105 0.00105 1.95337 A35 2.19137 0.00004 0.00000 0.00157 0.00157 2.19295 A36 0.84267 0.00000 0.00000 -0.00009 -0.00009 0.84258 A37 1.86134 0.00003 0.00000 0.00145 0.00145 1.86278 A38 1.95323 0.00002 0.00000 0.00149 0.00149 1.95472 A39 2.19135 0.00004 0.00000 0.00121 0.00121 2.19257 A40 0.84286 0.00000 0.00000 0.00007 0.00007 0.84293 A41 2.10783 0.00000 0.00000 -0.00004 -0.00004 2.10779 A42 2.06159 0.00000 0.00000 -0.00007 -0.00007 2.06152 A43 2.10119 0.00000 0.00000 0.00009 0.00009 2.10128 A44 2.01981 0.00000 0.00000 0.00025 0.00025 2.02007 A45 1.60304 0.00000 0.00000 0.00021 0.00021 1.60325 A46 1.57279 0.00000 0.00000 0.00016 0.00016 1.57295 A47 1.81823 0.00000 0.00000 0.00036 0.00036 1.81859 A48 2.06151 0.00000 0.00000 0.00003 0.00003 2.06154 A49 2.10788 0.00000 0.00000 -0.00012 -0.00012 2.10775 A50 2.10120 0.00000 0.00000 0.00009 0.00009 2.10130 A51 1.57378 0.00000 0.00000 -0.00009 -0.00009 1.57369 A52 1.81931 0.00000 0.00000 -0.00015 -0.00015 1.81916 A53 2.01978 0.00000 0.00000 0.00013 0.00013 2.01991 A54 1.60299 0.00000 0.00000 0.00010 0.00010 1.60308 A55 1.87529 0.00000 0.00000 -0.00015 -0.00015 1.87513 A56 0.86291 -0.00001 0.00000 -0.00023 -0.00023 0.86267 A57 1.56824 0.00000 0.00000 0.00002 0.00002 1.56826 A58 2.28617 0.00000 0.00000 0.00086 0.00086 2.28703 A59 1.30377 -0.00001 0.00000 -0.00053 -0.00053 1.30324 A60 2.31646 -0.00001 0.00000 -0.00026 -0.00026 2.31620 A61 1.56387 0.00000 0.00000 0.00074 0.00074 1.56461 A62 2.19870 0.00000 0.00000 0.00008 0.00008 2.19878 A63 2.10139 0.00000 0.00000 -0.00004 -0.00004 2.10135 A64 1.86722 0.00000 0.00000 0.00001 0.00001 1.86723 A65 1.87510 0.00000 0.00000 0.00012 0.00012 1.87522 A66 0.86250 -0.00001 0.00000 -0.00012 -0.00012 0.86238 A67 1.56838 0.00000 0.00000 -0.00009 -0.00009 1.56829 A68 2.28537 0.00000 0.00000 0.00136 0.00136 2.28673 A69 2.31589 0.00000 0.00000 0.00012 0.00012 2.31600 A70 1.30336 -0.00001 0.00000 -0.00115 -0.00115 1.30221 A71 1.56322 0.00001 0.00000 0.00140 0.00140 1.56462 A72 2.19901 0.00000 0.00000 -0.00008 -0.00008 2.19893 A73 1.86733 0.00000 0.00000 -0.00006 -0.00006 1.86727 A74 2.10192 0.00000 0.00000 0.00004 0.00004 2.10196 A75 0.83246 -0.00002 0.00000 -0.00046 -0.00046 0.83200 A76 2.06110 -0.00001 0.00000 -0.00038 -0.00038 2.06071 A77 1.84349 0.00002 0.00000 0.00106 0.00106 1.84456 A78 1.61240 -0.00002 0.00000 -0.00141 -0.00141 1.61099 A79 1.90336 -0.00001 0.00000 0.00000 0.00000 1.90336 A80 2.35313 0.00003 0.00000 0.00031 0.00032 2.35344 A81 2.02669 -0.00002 0.00000 -0.00031 -0.00031 2.02638 A82 0.83294 -0.00002 0.00000 -0.00041 -0.00041 0.83253 A83 2.06075 -0.00001 0.00000 -0.00047 -0.00047 2.06028 A84 1.84466 0.00001 0.00000 0.00050 0.00050 1.84516 A85 1.61192 -0.00002 0.00000 -0.00109 -0.00109 1.61084 A86 1.90335 -0.00001 0.00000 0.00000 0.00000 1.90334 A87 2.35309 0.00002 0.00000 0.00025 0.00025 2.35335 A88 2.02674 -0.00001 0.00000 -0.00025 -0.00025 2.02649 A89 0.85573 0.00001 0.00000 0.00019 0.00019 0.85592 A90 1.76125 0.00000 0.00000 0.00030 0.00029 1.76155 A91 1.76084 0.00000 0.00000 0.00012 0.00012 1.76095 A92 1.88336 0.00001 0.00000 0.00002 0.00002 1.88338 D1 -0.57393 0.00000 0.00000 -0.00039 -0.00039 -0.57432 D2 2.95520 0.00001 0.00000 0.00060 0.00060 2.95581 D3 1.15024 0.00000 0.00000 0.00020 0.00020 1.15045 D4 1.23974 0.00000 0.00000 0.00037 0.00037 1.24011 D5 1.56612 0.00000 0.00000 -0.00010 -0.00010 1.56601 D6 1.53195 0.00000 0.00000 0.00020 0.00020 1.53215 D7 -1.22210 0.00001 0.00000 0.00120 0.00120 -1.22091 D8 -3.02706 0.00001 0.00000 0.00079 0.00079 -3.02627 D9 -2.93757 0.00001 0.00000 0.00096 0.00096 -2.93660 D10 -2.61119 0.00001 0.00000 0.00049 0.00049 -2.61070 D11 -2.73866 0.00001 0.00000 0.00049 0.00049 -2.73817 D12 0.79047 0.00002 0.00000 0.00149 0.00149 0.79195 D13 -1.01449 0.00001 0.00000 0.00108 0.00108 -1.01341 D14 -0.92499 0.00001 0.00000 0.00125 0.00125 -0.92374 D15 -0.59862 0.00001 0.00000 0.00078 0.00078 -0.59784 D16 -0.00005 0.00000 0.00000 0.00052 0.00052 0.00047 D17 2.08739 0.00000 0.00000 0.00100 0.00100 2.08839 D18 -2.16743 0.00001 0.00000 0.00129 0.00129 -2.16614 D19 -2.08769 0.00001 0.00000 0.00008 0.00008 -2.08761 D20 -0.00025 0.00001 0.00000 0.00056 0.00056 0.00031 D21 2.02811 0.00002 0.00000 0.00085 0.00085 2.02896 D22 2.16721 -0.00001 0.00000 -0.00057 -0.00057 2.16665 D23 -2.02853 -0.00001 0.00000 -0.00009 -0.00009 -2.02862 D24 -0.00017 0.00000 0.00000 0.00021 0.00021 0.00004 D25 0.74152 0.00000 0.00000 -0.00008 -0.00008 0.74144 D26 1.30111 0.00001 0.00000 0.00035 0.00035 1.30146 D27 0.36709 0.00000 0.00000 -0.00011 -0.00011 0.36698 D28 -1.45785 0.00001 0.00000 0.00066 0.00066 -1.45719 D29 -0.89826 0.00002 0.00000 0.00109 0.00109 -0.89717 D30 -1.83228 0.00001 0.00000 0.00063 0.00063 -1.83165 D31 2.76560 0.00000 0.00000 0.00003 0.00003 2.76563 D32 -2.95800 0.00001 0.00000 0.00046 0.00046 -2.95754 D33 2.39117 0.00000 0.00000 0.00000 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-0.47280 0.00000 0.00000 0.00044 0.00044 -0.47236 D144 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00001 D145 -0.47959 0.00001 0.00000 0.00090 0.00090 -0.47869 D146 1.31887 0.00000 0.00000 -0.00099 -0.00099 1.31788 D147 -2.32489 0.00000 0.00000 -0.00118 -0.00118 -2.32607 D148 0.00616 0.00000 0.00000 0.00042 0.00042 0.00658 D149 0.47872 0.00000 0.00000 0.00022 0.00022 0.47895 D150 -0.00063 0.00000 0.00000 0.00089 0.00089 0.00025 D151 1.79783 -0.00001 0.00000 -0.00100 -0.00100 1.79683 D152 -1.84594 -0.00001 0.00000 -0.00119 -0.00119 -1.84713 D153 -1.79319 0.00001 0.00000 0.00147 0.00147 -1.79172 D154 -1.32063 0.00001 0.00000 0.00127 0.00127 -1.31936 D155 -1.79999 0.00002 0.00000 0.00193 0.00193 -1.79805 D156 -0.00153 0.00000 0.00000 0.00005 0.00005 -0.00148 D157 2.63790 0.00000 0.00000 -0.00015 -0.00015 2.63775 D158 1.85264 0.00000 0.00000 0.00138 0.00138 1.85403 D159 2.32521 0.00000 0.00000 0.00118 0.00118 2.32639 D160 1.84585 0.00001 0.00000 0.00184 0.00184 1.84770 D161 -2.63887 0.00000 0.00000 -0.00004 -0.00004 -2.63892 D162 0.00055 0.00000 0.00000 -0.00024 -0.00024 0.00031 D163 0.27486 0.00000 0.00000 0.00070 0.00070 0.27556 D164 1.82506 0.00000 0.00000 -0.00030 -0.00030 1.82476 D165 -1.32130 0.00001 0.00000 0.00045 0.00045 -1.32085 D166 0.79561 -0.00001 0.00000 0.00022 0.00022 0.79583 D167 2.34581 0.00000 0.00000 -0.00078 -0.00078 2.34503 D168 -0.80055 0.00001 0.00000 -0.00003 -0.00003 -0.80058 D169 2.05122 -0.00001 0.00000 0.00006 0.00006 2.05128 D170 -2.68177 -0.00001 0.00000 -0.00094 -0.00094 -2.68271 D171 0.45506 0.00000 0.00000 -0.00019 -0.00019 0.45487 D172 -1.56086 0.00000 0.00000 0.00018 0.00018 -1.56068 D173 -0.01066 0.00000 0.00000 -0.00082 -0.00082 -0.01148 D174 3.12616 0.00001 0.00000 -0.00006 -0.00006 3.12610 D175 -0.27479 0.00000 0.00000 0.00029 0.00029 -0.27451 D176 -1.82586 0.00000 0.00000 0.00065 0.00065 -1.82521 D177 1.31994 -0.00001 0.00000 0.00027 0.00027 1.32021 D178 -0.79480 0.00000 0.00000 0.00014 0.00014 -0.79466 D179 -2.34587 0.00000 0.00000 0.00051 0.00051 -2.34536 D180 0.79994 -0.00001 0.00000 0.00012 0.00012 0.80006 D181 1.56080 0.00001 0.00000 0.00085 0.00085 1.56165 D182 0.00973 0.00001 0.00000 0.00121 0.00121 0.01095 D183 -3.12765 0.00000 0.00000 0.00083 0.00083 -3.12682 D184 -2.04941 0.00001 0.00000 0.00063 0.00063 -2.04878 D185 2.68271 0.00001 0.00000 0.00100 0.00100 2.68370 D186 -0.45467 0.00000 0.00000 0.00061 0.00061 -0.45406 D187 0.15542 -0.00001 0.00000 -0.00013 -0.00013 0.15529 D188 -0.94483 0.00000 0.00000 -0.00051 -0.00051 -0.94534 D189 1.08385 -0.00002 0.00000 -0.00134 -0.00134 1.08250 D190 -0.01640 -0.00001 0.00000 -0.00172 -0.00172 -0.01813 D191 -2.06107 -0.00001 0.00000 -0.00104 -0.00104 -2.06211 D192 3.12186 0.00000 0.00000 -0.00142 -0.00142 3.12044 D193 -0.15586 0.00001 0.00000 0.00110 0.00110 -0.15477 D194 0.94414 0.00000 0.00000 0.00096 0.00096 0.94510 D195 -1.08326 0.00002 0.00000 0.00172 0.00172 -1.08154 D196 0.01674 0.00000 0.00000 0.00158 0.00158 0.01832 D197 2.06210 0.00000 0.00000 0.00112 0.00112 2.06322 D198 -3.12108 -0.00001 0.00000 0.00098 0.00098 -3.12010 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003594 0.001800 NO RMS Displacement 0.000474 0.001200 YES Predicted change in Energy=-5.899768D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.970544 0.760637 1.427249 2 6 0 1.349300 1.363454 0.118834 3 6 0 1.367714 -1.347479 0.106638 4 6 0 0.980523 -0.761537 1.420338 5 1 0 1.708320 1.131618 2.193016 6 1 0 -0.037218 1.137514 1.752540 7 1 0 1.722908 -1.129801 2.182972 8 1 0 -0.022346 -1.154139 1.742144 9 6 0 2.276360 0.716346 -0.697176 10 1 0 2.868680 1.279971 -1.432248 11 6 0 2.286020 -0.680389 -0.703321 12 1 0 2.886264 -1.229300 -1.443089 13 1 0 1.214857 -2.433963 0.001105 14 1 0 1.180777 2.448476 0.022808 15 6 0 -0.317774 -0.704274 -1.098790 16 1 0 0.032909 -1.340116 -1.915199 17 6 0 -0.328020 0.705759 -1.092647 18 1 0 0.014482 1.353825 -1.902819 19 6 0 -1.451227 1.128539 -0.212786 20 6 0 -1.435020 -1.150943 -0.223003 21 8 0 -2.086674 -0.018162 0.305379 22 8 0 -1.915783 2.202705 0.133674 23 8 0 -1.884349 -2.234743 0.113390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489562 0.000000 3 C 2.519109 2.711022 0.000000 4 C 1.522222 2.519026 1.489648 0.000000 5 H 1.126206 2.117752 3.258053 2.170427 0.000000 6 H 1.124025 2.154640 3.295149 2.180033 1.800265 7 H 2.170466 3.258308 2.117713 1.126217 2.261488 8 H 2.179760 3.294666 2.155117 1.124030 2.902271 9 C 2.494053 1.394296 2.393977 2.889152 2.974615 10 H 3.471218 2.172864 3.394784 3.983734 3.809328 11 C 2.889007 2.393883 1.394391 2.494160 3.464949 12 H 3.983551 3.394737 2.172928 3.471292 4.492521 13 H 3.506999 3.801619 1.102248 2.205934 4.214421 14 H 2.205778 1.102223 3.801480 3.506761 2.592725 15 C 3.191646 2.921856 2.169710 2.834584 4.279199 16 H 4.057620 3.630353 2.422722 3.515471 5.078770 17 C 2.835340 2.171094 2.920545 3.190664 3.888909 18 H 3.515008 2.422584 3.628526 4.056028 4.437829 19 C 2.947887 2.829860 3.765518 3.486099 3.971225 20 C 3.487722 3.767158 2.828888 2.947381 4.574693 21 O 3.348387 3.708042 3.706666 3.347153 4.391713 22 O 3.476173 3.371251 4.835896 4.339450 4.303747 23 O 4.341536 4.837720 3.370934 3.476484 5.344576 6 7 8 9 10 6 H 0.000000 7 H 2.902418 0.000000 8 H 2.291724 1.800232 0.000000 9 C 3.395752 3.465519 3.838365 0.000000 10 H 4.313630 4.493285 4.935553 1.099475 0.000000 11 C 3.838417 2.974853 3.396070 1.396782 2.171137 12 H 4.935645 3.809412 4.314090 2.171154 2.509356 13 H 4.170211 2.592200 2.489948 3.396885 4.310792 14 H 2.488796 4.214770 4.169228 2.172315 2.516268 15 C 3.406021 3.887856 2.891464 2.984793 3.768542 16 H 4.426722 4.437943 3.662485 3.278062 3.890976 17 C 2.892415 4.278466 3.404217 2.634256 3.265568 18 H 3.662118 5.077481 4.424590 2.641221 2.893672 19 C 2.421158 4.573280 3.327772 3.781460 4.491282 20 C 3.330714 3.970097 2.420219 4.181621 5.088560 21 O 2.762269 4.390218 2.759744 4.536594 5.409253 22 O 2.698957 5.342780 4.176205 4.524781 5.118069 23 O 4.179810 4.303065 2.699555 5.165021 6.110113 11 12 13 14 15 11 C 0.000000 12 H 1.099479 0.000000 13 H 2.172240 2.516050 0.000000 14 H 3.396854 4.310868 4.882606 0.000000 15 C 2.633763 3.264974 2.559405 3.666534 0.000000 16 H 2.642044 2.894271 2.503143 4.407596 1.092610 17 C 2.984323 3.768141 3.665326 2.560814 1.410084 18 H 3.276691 3.889862 4.406037 2.503307 2.234419 19 C 4.180892 5.087915 4.454792 2.953842 2.330005 20 C 3.781304 4.490907 2.952662 4.456303 1.488205 21 O 4.536129 5.408707 4.102290 4.103704 2.360392 22 O 5.164101 6.109378 5.596175 3.108276 3.538803 23 O 4.524931 5.117840 3.107632 5.597834 2.503172 16 17 18 19 20 16 H 0.000000 17 C 2.234383 0.000000 18 H 2.694033 1.092555 0.000000 19 C 3.345912 1.488117 2.248393 0.000000 20 C 2.248138 2.330037 3.346148 2.279563 0.000000 21 O 3.342329 2.360382 3.342655 1.409685 1.409623 22 O 4.532865 2.503138 2.931522 1.220524 3.406657 23 O 2.931110 3.538818 4.533043 3.406706 1.220523 21 22 23 21 O 0.000000 22 O 2.234040 0.000000 23 O 2.234061 4.437606 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 -0.969832 -0.761334 1.439066 2 6 0 -1.372423 -1.354878 0.133532 3 6 0 -1.369432 1.356143 0.134260 4 6 0 -0.967793 0.760886 1.439407 5 1 0 -1.699287 -1.130140 2.213803 6 1 0 0.039536 -1.147704 1.747819 7 1 0 -1.696018 1.131346 2.214529 8 1 0 0.042758 1.144018 1.748339 9 6 0 -2.306109 -0.696578 -0.665802 10 1 0 -2.913558 -1.251988 -1.394754 11 6 0 -2.304738 0.700203 -0.665285 12 1 0 -2.911322 1.257367 -1.393624 13 1 0 -1.209486 2.441879 0.031575 14 1 0 -1.213963 -2.440724 0.029987 15 6 0 0.293117 0.705430 -1.098682 16 1 0 -0.064366 1.347918 -1.906897 17 6 0 0.292226 -0.704653 -1.099270 18 1 0 -0.067207 -1.346113 -1.907362 19 6 0 1.424749 -1.140488 -0.237915 20 6 0 1.426541 1.139075 -0.237254 21 8 0 2.076796 -0.001329 0.276247 22 8 0 1.885744 -2.219932 0.096695 23 8 0 1.889344 2.217672 0.097586 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198720 0.8803982 0.6751995 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 470.5195740043 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) = -0.504183483868E-01 A.U. after 11 cycles Convg = 0.7606D-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 -0.000055024 -0.000115234 0.000124207 2 6 0.000016281 0.000047063 -0.000036505 3 6 0.000026200 -0.000049356 -0.000024203 4 6 -0.000032407 0.000117993 0.000138247 5 1 0.000000995 -0.000024102 0.000004659 6 1 -0.000032098 -0.000015191 -0.000094714 7 1 -0.000003209 0.000034153 0.000004914 8 1 -0.000013086 -0.000024933 -0.000129038 9 6 0.000064221 -0.000001056 -0.000015358 10 1 0.000007663 0.000001061 -0.000008626 11 6 0.000056847 -0.000017638 0.000009699 12 1 0.000001821 0.000001040 -0.000006726 13 1 0.000004895 -0.000010353 -0.000002495 14 1 0.000009340 0.000016615 -0.000028343 15 6 -0.000053284 0.000029926 -0.000044800 16 1 -0.000017644 0.000008575 -0.000009819 17 6 -0.000005929 -0.000022919 0.000020645 18 1 -0.000061929 0.000004741 -0.000030569 19 6 0.000027619 0.000010109 0.000035235 20 6 0.000016518 -0.000005082 0.000038167 21 8 -0.000000103 0.000007652 -0.000062908 22 8 0.000018318 0.000000094 0.000057404 23 8 0.000023992 0.000006842 0.000060928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138247 RMS 0.000045068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000092128 RMS 0.000011838 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 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03695 0.00265 0.00459 0.00624 0.00886 Eigenvalues --- 0.01388 0.01639 0.01809 0.01991 0.02185 Eigenvalues --- 0.02403 0.02826 0.02986 0.03029 0.03082 Eigenvalues --- 0.03262 0.03370 0.03605 0.03635 0.03945 Eigenvalues --- 0.04035 0.04053 0.04444 0.04750 0.04936 Eigenvalues --- 0.05108 0.05389 0.06546 0.06823 0.07119 Eigenvalues --- 0.07365 0.07891 0.08123 0.08355 0.08900 Eigenvalues --- 0.09376 0.10979 0.12565 0.13296 0.13795 Eigenvalues --- 0.14770 0.16342 0.17187 0.22294 0.24528 Eigenvalues --- 0.26949 0.27843 0.28593 0.28981 0.29883 Eigenvalues --- 0.29977 0.30751 0.32366 0.35314 0.35441 Eigenvalues --- 0.36643 0.36855 0.37254 0.40494 0.41924 Eigenvalues --- 0.54851 0.90022 0.92107 Eigenvectors required to have negative eigenvalues: R7 R13 R32 R31 R9 1 -0.33864 -0.32793 -0.21744 -0.20151 -0.18299 R14 R15 R8 D161 D157 1 -0.16935 -0.16416 -0.15569 0.15567 -0.14101 RFO step: Lambda0=5.058801933D-09 Lambda=-4.49839506D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014081 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81486 0.00009 0.00000 0.00033 0.00033 2.81519 R2 2.87658 -0.00009 0.00000 -0.00032 -0.00032 2.87626 R3 2.12822 0.00000 0.00000 -0.00001 -0.00001 2.12821 R4 2.12410 -0.00002 0.00000 -0.00001 -0.00001 2.12409 R5 2.63484 0.00003 0.00000 0.00013 0.00013 2.63497 R6 2.08290 0.00001 0.00000 0.00005 0.00005 2.08295 R7 4.10277 0.00000 0.00000 -0.00045 -0.00045 4.10232 R8 4.57802 0.00001 0.00000 -0.00022 -0.00022 4.57780 R9 5.34766 0.00000 0.00000 -0.00057 -0.00057 5.34709 R10 2.81503 0.00008 0.00000 0.00020 0.00020 2.81523 R11 2.63502 0.00002 0.00000 0.00005 0.00005 2.63506 R12 2.08295 0.00000 0.00000 0.00002 0.00002 2.08296 R13 4.10016 0.00001 0.00000 0.00034 0.00034 4.10050 R14 4.57828 0.00001 0.00000 0.00003 0.00003 4.57831 R15 5.34582 0.00000 0.00000 -0.00014 -0.00014 5.34569 R16 2.12824 -0.00001 0.00000 -0.00002 -0.00002 2.12823 R17 2.12411 -0.00003 0.00000 -0.00001 -0.00001 2.12410 R18 4.57533 -0.00001 0.00000 -0.00079 -0.00079 4.57454 R19 5.21993 -0.00003 0.00000 -0.00083 -0.00083 5.21911 R20 5.10029 -0.00002 0.00000 -0.00138 -0.00138 5.09891 R21 4.57355 -0.00002 0.00000 -0.00069 -0.00069 4.57286 R22 5.21516 -0.00002 0.00000 -0.00070 -0.00070 5.21446 R23 5.10142 -0.00003 0.00000 -0.00154 -0.00154 5.09988 R24 2.07771 0.00001 0.00000 0.00002 0.00002 2.07773 R25 2.63953 0.00001 0.00000 -0.00001 -0.00001 2.63953 R26 4.97802 0.00002 0.00000 0.00026 0.00026 4.97828 R27 4.99118 0.00003 0.00000 0.00054 0.00054 4.99173 R28 2.07771 0.00001 0.00000 0.00001 0.00001 2.07773 R29 4.97709 0.00002 0.00000 0.00047 0.00047 4.97756 R30 4.99274 0.00002 0.00000 0.00012 0.00012 4.99286 R31 4.83657 0.00001 0.00000 0.00042 0.00042 4.83699 R32 4.83924 0.00001 0.00000 -0.00037 -0.00037 4.83887 R33 2.06473 0.00000 0.00000 -0.00002 -0.00002 2.06471 R34 2.66467 0.00000 0.00000 0.00000 0.00000 2.66467 R35 2.81230 0.00000 0.00000 -0.00007 -0.00007 2.81223 R36 2.06463 0.00000 0.00000 0.00001 0.00001 2.06464 R37 2.81213 0.00000 0.00000 0.00000 0.00000 2.81213 R38 2.66392 -0.00001 0.00000 -0.00002 -0.00002 2.66389 R39 2.30646 0.00001 0.00000 0.00001 0.00001 2.30647 R40 2.66380 -0.00001 0.00000 0.00000 0.00000 2.66380 R41 2.30646 0.00001 0.00000 0.00001 0.00001 2.30646 A1 1.98125 0.00000 0.00000 -0.00003 -0.00003 1.98122 A2 1.87274 0.00001 0.00000 0.00011 0.00011 1.87285 A3 1.92462 -0.00002 0.00000 0.00001 0.00001 1.92462 A4 1.90518 -0.00001 0.00000 -0.00015 -0.00015 1.90503 A5 1.92034 0.00001 0.00000 0.00000 0.00000 1.92035 A6 1.85471 0.00001 0.00000 0.00007 0.00007 1.85478 A7 2.08900 0.00001 0.00000 -0.00001 -0.00001 2.08899 A8 2.02198 0.00001 0.00000 0.00007 0.00007 2.02205 A9 1.74275 -0.00001 0.00000 -0.00001 -0.00001 1.74274 A10 2.20348 -0.00001 0.00000 0.00000 0.00000 2.20348 A11 1.38747 -0.00001 0.00000 -0.00011 -0.00011 1.38736 A12 2.10312 -0.00001 0.00000 -0.00017 -0.00017 2.10295 A13 2.15423 0.00000 0.00000 0.00032 0.00032 2.15455 A14 1.41716 0.00000 0.00000 -0.00010 -0.00010 1.41706 A15 1.49091 0.00000 0.00000 0.00008 0.00008 1.49099 A16 0.87186 0.00000 0.00000 0.00008 0.00008 0.87194 A17 2.08893 0.00001 0.00000 0.00007 0.00007 2.08900 A18 2.02206 0.00000 0.00000 0.00004 0.00004 2.02210 A19 1.74308 -0.00001 0.00000 -0.00014 -0.00014 1.74294 A20 2.20379 -0.00001 0.00000 -0.00014 -0.00014 2.20365 A21 1.38769 -0.00001 0.00000 -0.00015 -0.00015 1.38754 A22 2.10282 -0.00001 0.00000 -0.00011 -0.00011 2.10271 A23 2.15503 0.00000 0.00000 0.00010 0.00010 2.15512 A24 1.41688 0.00000 0.00000 0.00006 0.00006 1.41694 A25 1.49064 0.00000 0.00000 0.00007 0.00007 1.49071 A26 0.87198 0.00000 0.00000 0.00003 0.00003 0.87200 A27 1.98126 0.00001 0.00000 0.00000 0.00000 1.98126 A28 1.90522 -0.00001 0.00000 -0.00016 -0.00016 1.90507 A29 1.91997 0.00001 0.00000 0.00014 0.00014 1.92011 A30 1.87258 0.00001 0.00000 0.00015 0.00015 1.87273 A31 1.92516 -0.00002 0.00000 -0.00014 -0.00014 1.92502 A32 1.85464 0.00001 0.00000 0.00001 0.00001 1.85465 A33 1.86237 0.00001 0.00000 0.00003 0.00003 1.86240 A34 1.95337 0.00001 0.00000 0.00001 0.00001 1.95338 A35 2.19295 0.00002 0.00000 0.00012 0.00012 2.19307 A36 0.84258 0.00000 0.00000 0.00019 0.00019 0.84277 A37 1.86278 0.00002 0.00000 0.00012 0.00012 1.86290 A38 1.95472 0.00001 0.00000 0.00000 0.00000 1.95472 A39 2.19257 0.00003 0.00000 0.00026 0.00026 2.19283 A40 0.84293 0.00000 0.00000 0.00020 0.00020 0.84313 A41 2.10779 0.00001 0.00000 0.00002 0.00002 2.10781 A42 2.06152 -0.00001 0.00000 -0.00007 -0.00007 2.06145 A43 2.10128 0.00000 0.00000 0.00003 0.00003 2.10130 A44 2.02007 0.00000 0.00000 -0.00004 -0.00004 2.02003 A45 1.60325 0.00001 0.00000 -0.00001 -0.00001 1.60324 A46 1.57295 0.00000 0.00000 0.00010 0.00010 1.57305 A47 1.81859 0.00000 0.00000 0.00011 0.00011 1.81870 A48 2.06154 -0.00001 0.00000 -0.00004 -0.00004 2.06150 A49 2.10775 0.00000 0.00000 -0.00001 -0.00001 2.10774 A50 2.10130 0.00000 0.00000 0.00003 0.00003 2.10133 A51 1.57369 0.00000 0.00000 -0.00010 -0.00010 1.57359 A52 1.81916 0.00000 0.00000 -0.00013 -0.00013 1.81903 A53 2.01991 0.00000 0.00000 -0.00001 -0.00001 2.01990 A54 1.60308 0.00000 0.00000 0.00002 0.00002 1.60310 A55 1.87513 0.00000 0.00000 -0.00005 -0.00005 1.87508 A56 0.86267 0.00000 0.00000 -0.00010 -0.00010 0.86257 A57 1.56826 0.00000 0.00000 0.00002 0.00002 1.56827 A58 2.28703 0.00000 0.00000 -0.00022 -0.00022 2.28681 A59 1.30324 0.00000 0.00000 -0.00011 -0.00011 1.30313 A60 2.31620 0.00000 0.00000 -0.00009 -0.00009 2.31611 A61 1.56461 0.00000 0.00000 -0.00012 -0.00012 1.56449 A62 2.19878 0.00000 0.00000 0.00005 0.00005 2.19883 A63 2.10135 0.00000 0.00000 0.00011 0.00011 2.10146 A64 1.86723 0.00000 0.00000 0.00004 0.00004 1.86726 A65 1.87522 0.00000 0.00000 0.00001 0.00001 1.87523 A66 0.86238 0.00000 0.00000 0.00000 0.00000 0.86238 A67 1.56829 0.00000 0.00000 -0.00002 -0.00002 1.56827 A68 2.28673 0.00000 0.00000 -0.00011 -0.00011 2.28662 A69 2.31600 0.00000 0.00000 0.00006 0.00006 2.31606 A70 1.30221 0.00000 0.00000 -0.00003 -0.00003 1.30218 A71 1.56462 0.00000 0.00000 -0.00001 -0.00001 1.56461 A72 2.19893 0.00001 0.00000 0.00001 0.00001 2.19894 A73 1.86727 0.00000 0.00000 0.00001 0.00001 1.86729 A74 2.10196 0.00000 0.00000 -0.00004 -0.00004 2.10192 A75 0.83200 0.00001 0.00000 0.00018 0.00018 0.83218 A76 2.06071 0.00001 0.00000 -0.00001 -0.00001 2.06070 A77 1.84456 0.00000 0.00000 -0.00015 -0.00015 1.84441 A78 1.61099 0.00001 0.00000 0.00019 0.00019 1.61118 A79 1.90336 0.00000 0.00000 -0.00007 -0.00007 1.90329 A80 2.35344 0.00000 0.00000 0.00004 0.00004 2.35348 A81 2.02638 0.00000 0.00000 0.00003 0.00003 2.02641 A82 0.83253 0.00000 0.00000 0.00005 0.00005 0.83258 A83 2.06028 0.00001 0.00000 -0.00004 -0.00004 2.06024 A84 1.84516 0.00000 0.00000 -0.00030 -0.00030 1.84486 A85 1.61084 0.00001 0.00000 0.00021 0.00021 1.61104 A86 1.90334 0.00000 0.00000 -0.00006 -0.00006 1.90328 A87 2.35335 0.00000 0.00000 0.00005 0.00005 2.35340 A88 2.02649 0.00000 0.00000 0.00001 0.00001 2.02650 A89 0.85592 -0.00001 0.00000 0.00013 0.00013 0.85605 A90 1.76155 -0.00001 0.00000 0.00009 0.00009 1.76164 A91 1.76095 -0.00001 0.00000 0.00009 0.00009 1.76104 A92 1.88338 0.00000 0.00000 0.00008 0.00008 1.88346 D1 -0.57432 0.00001 0.00000 -0.00018 -0.00018 -0.57450 D2 2.95581 0.00000 0.00000 0.00015 0.00015 2.95595 D3 1.15045 0.00001 0.00000 0.00012 0.00012 1.15057 D4 1.24011 0.00001 0.00000 0.00022 0.00022 1.24033 D5 1.56601 0.00001 0.00000 0.00013 0.00013 1.56614 D6 1.53215 0.00000 0.00000 -0.00032 -0.00032 1.53183 D7 -1.22091 -0.00001 0.00000 0.00001 0.00001 -1.22089 D8 -3.02627 0.00000 0.00000 -0.00001 -0.00001 -3.02628 D9 -2.93660 0.00000 0.00000 0.00009 0.00009 -2.93651 D10 -2.61070 0.00000 0.00000 0.00000 0.00000 -2.61070 D11 -2.73817 0.00000 0.00000 -0.00017 -0.00017 -2.73834 D12 0.79195 0.00000 0.00000 0.00016 0.00016 0.79211 D13 -1.01341 0.00000 0.00000 0.00013 0.00013 -1.01327 D14 -0.92374 0.00001 0.00000 0.00024 0.00024 -0.92351 D15 -0.59784 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2.39106 D34 -2.71106 -0.00001 0.00000 -0.00003 -0.00003 -2.71109 D35 0.59973 -0.00001 0.00000 0.00015 0.00015 0.59988 D36 0.02373 0.00000 0.00000 -0.00032 -0.00032 0.02341 D37 -2.94867 0.00000 0.00000 -0.00014 -0.00014 -2.94881 D38 1.87608 0.00000 0.00000 -0.00009 -0.00009 1.87600 D39 -1.09632 0.00000 0.00000 0.00010 0.00010 -1.09622 D40 -1.07121 0.00000 0.00000 -0.00013 -0.00013 -1.07134 D41 0.33796 -0.00001 0.00000 -0.00007 -0.00007 0.33789 D42 -0.66837 0.00000 0.00000 -0.00020 -0.00020 -0.66857 D43 1.63351 0.00000 0.00000 -0.00031 -0.00031 1.63321 D44 2.41082 -0.00001 0.00000 -0.00011 -0.00011 2.41070 D45 1.40448 0.00000 0.00000 -0.00024 -0.00024 1.40424 D46 -2.57682 0.00000 0.00000 -0.00034 -0.00034 -2.57717 D47 -1.71051 -0.00001 0.00000 -0.00015 -0.00015 -1.71066 D48 -2.71685 -0.00001 0.00000 -0.00027 -0.00027 -2.71712 D49 -0.41497 -0.00001 0.00000 -0.00038 -0.00038 -0.41535 D50 3.13553 -0.00001 0.00000 0.00005 0.00005 3.13559 D51 2.12920 0.00000 0.00000 -0.00007 -0.00007 2.12913 D52 -1.85211 -0.00001 0.00000 -0.00018 -0.00018 -1.85229 D53 0.57366 0.00000 0.00000 0.00001 0.00001 0.57367 D54 -1.53276 0.00000 0.00000 0.00010 0.00010 -1.53266 D55 2.73745 0.00000 0.00000 0.00009 0.00009 2.73754 D56 -2.95729 0.00000 0.00000 -0.00002 -0.00002 -2.95731 D57 1.21948 0.00001 0.00000 0.00007 0.00007 1.21955 D58 -0.79350 0.00000 0.00000 0.00006 0.00006 -0.79344 D59 -1.15193 0.00000 0.00000 -0.00002 -0.00002 -1.15195 D60 3.02483 0.00000 0.00000 0.00008 0.00008 3.02491 D61 1.01186 0.00000 0.00000 0.00006 0.00006 1.01192 D62 -1.24172 0.00000 0.00000 0.00001 0.00001 -1.24171 D63 2.93505 0.00000 0.00000 0.00011 0.00011 2.93515 D64 0.92207 0.00000 0.00000 0.00009 0.00009 0.92216 D65 -1.56771 0.00000 0.00000 -0.00003 -0.00003 -1.56774 D66 2.60905 0.00000 0.00000 0.00007 0.00007 2.60912 D67 0.59608 0.00000 0.00000 0.00005 0.00005 0.59613 D68 -0.59994 0.00001 0.00000 -0.00002 -0.00002 -0.59996 D69 2.71086 0.00001 0.00000 0.00012 0.00012 2.71098 D70 2.94922 0.00000 0.00000 -0.00003 -0.00003 2.94920 D71 -0.02316 0.00000 0.00000 0.00011 0.00011 -0.02305 D72 1.09688 0.00000 0.00000 -0.00011 -0.00011 1.09677 D73 -1.87551 0.00000 0.00000 0.00003 0.00003 -1.87548 D74 1.07103 0.00000 0.00000 -0.00001 -0.00001 1.07102 D75 -0.33695 0.00000 0.00000 -0.00008 -0.00008 -0.33703 D76 0.66816 0.00000 0.00000 -0.00005 -0.00005 0.66811 D77 -1.63408 0.00001 0.00000 0.00025 0.00025 -1.63384 D78 -2.40998 0.00000 0.00000 -0.00008 -0.00008 -2.41007 D79 -1.40487 0.00000 0.00000 -0.00005 -0.00005 -1.40492 D80 2.57607 0.00000 0.00000 0.00025 0.00025 2.57631 D81 1.71164 0.00001 0.00000 -0.00003 -0.00003 1.71161 D82 2.71676 0.00000 0.00000 0.00000 0.00000 2.71675 D83 0.41451 0.00001 0.00000 0.00030 0.00030 0.41481 D84 -3.13454 0.00001 0.00000 -0.00001 -0.00001 -3.13455 D85 -2.12943 0.00000 0.00000 0.00002 0.00002 -2.12941 D86 1.85151 0.00001 0.00000 0.00032 0.00032 1.85183 D87 1.45951 -0.00001 0.00000 -0.00019 -0.00019 1.45932 D88 0.89895 -0.00001 0.00000 -0.00030 -0.00030 0.89864 D89 1.83467 0.00000 0.00000 -0.00007 -0.00007 1.83460 D90 -0.73926 -0.00001 0.00000 -0.00019 -0.00019 -0.73945 D91 -1.29982 -0.00001 0.00000 -0.00031 -0.00031 -1.30013 D92 -0.36410 0.00000 0.00000 -0.00007 -0.00007 -0.36417 D93 -2.76350 -0.00001 0.00000 -0.00029 -0.00029 -2.76379 D94 2.95912 -0.00002 0.00000 -0.00041 -0.00041 2.95871 D95 -2.38833 -0.00001 0.00000 -0.00017 -0.00017 -2.38851 D96 -0.46796 -0.00001 0.00000 0.00005 0.00005 -0.46792 D97 -0.07068 -0.00001 0.00000 0.00002 0.00002 -0.07065 D98 0.93985 -0.00002 0.00000 -0.00008 -0.00008 0.93977 D99 0.32509 -0.00001 0.00000 -0.00005 -0.00005 0.32503 D100 3.01456 0.00000 0.00000 0.00007 0.00007 3.01463 D101 2.39980 0.00001 0.00000 0.00009 0.00009 2.39989 D102 0.46662 0.00002 0.00000 0.00016 0.00016 0.46678 D103 0.06872 0.00001 0.00000 0.00013 0.00013 0.06885 D104 -0.94069 0.00002 0.00000 0.00025 0.00025 -0.94045 D105 -0.32667 0.00002 0.00000 0.00023 0.00023 -0.32644 D106 -3.01381 -0.00001 0.00000 -0.00010 -0.00010 -3.01391 D107 -2.39979 -0.00001 0.00000 -0.00012 -0.00012 -2.39990 D108 0.00034 0.00000 0.00000 -0.00007 -0.00007 0.00028 D109 2.97338 0.00000 0.00000 -0.00021 -0.00021 2.97317 D110 0.87314 0.00000 0.00000 -0.00014 -0.00014 0.87300 D111 1.21410 -0.00001 0.00000 -0.00016 -0.00016 1.21394 D112 -2.97271 0.00000 0.00000 0.00012 0.00012 -2.97260 D113 0.00032 0.00000 0.00000 -0.00003 -0.00003 0.00030 D114 -2.09991 0.00000 0.00000 0.00004 0.00004 -2.09987 D115 -1.75896 0.00000 0.00000 0.00002 0.00002 -1.75894 D116 -0.87279 0.00000 0.00000 0.00014 0.00014 -0.87265 D117 2.10024 0.00000 0.00000 0.00000 0.00000 2.10024 D118 0.00001 0.00000 0.00000 0.00007 0.00007 0.00007 D119 0.34096 0.00000 0.00000 0.00005 0.00005 0.34101 D120 -1.21361 0.00001 0.00000 0.00019 0.00019 -1.21342 D121 1.75942 0.00001 0.00000 0.00005 0.00005 1.75947 D122 -0.34081 0.00000 0.00000 0.00011 0.00011 -0.34070 D123 0.00014 0.00000 0.00000 0.00009 0.00009 0.00024 D124 -1.43518 0.00000 0.00000 0.00012 0.00012 -1.43507 D125 2.16847 0.00000 0.00000 -0.00005 -0.00005 2.16842 D126 -2.14867 0.00000 0.00000 -0.00009 -0.00009 -2.14876 D127 2.67952 0.00000 0.00000 0.00004 0.00004 2.67957 D128 -0.00001 0.00000 0.00000 -0.00013 -0.00013 -0.00014 D129 1.96604 0.00000 0.00000 -0.00017 -0.00017 1.96587 D130 1.03308 0.00000 0.00000 -0.00005 -0.00005 1.03302 D131 -2.67953 0.00000 0.00000 -0.00007 -0.00007 -2.67959 D132 -0.00001 0.00000 0.00000 -0.00013 -0.00013 -0.00014 D133 -1.96608 0.00000 0.00000 -0.00011 -0.00011 -1.96619 D134 1.43478 0.00000 0.00000 -0.00004 -0.00004 1.43474 D135 -2.16889 0.00000 0.00000 -0.00010 -0.00010 -2.16900 D136 2.14822 0.00000 0.00000 -0.00009 -0.00009 2.14813 D137 -1.03225 0.00000 0.00000 0.00002 0.00002 -1.03224 D138 0.00021 0.00000 0.00000 0.00008 0.00008 0.00029 D139 0.47258 0.00000 0.00000 0.00005 0.00005 0.47263 D140 -0.00612 0.00000 0.00000 0.00020 0.00020 -0.00592 D141 1.79046 0.00001 0.00000 0.00022 0.00022 1.79068 D142 -1.85350 0.00001 0.00000 0.00017 0.00017 -1.85333 D143 -0.47236 0.00000 0.00000 0.00010 0.00010 -0.47226 D144 0.00001 0.00000 0.00000 0.00007 0.00007 0.00007 D145 -0.47869 0.00000 0.00000 0.00022 0.00022 -0.47847 D146 1.31788 0.00000 0.00000 0.00024 0.00024 1.31812 D147 -2.32607 0.00000 0.00000 0.00019 0.00019 -2.32589 D148 0.00658 0.00000 0.00000 0.00007 0.00007 0.00665 D149 0.47895 0.00000 0.00000 0.00004 0.00004 0.47899 D150 0.00025 0.00000 0.00000 0.00019 0.00019 0.00044 D151 1.79683 0.00001 0.00000 0.00021 0.00021 1.79704 D152 -1.84713 0.00001 0.00000 0.00016 0.00016 -1.84697 D153 -1.79172 0.00000 0.00000 0.00029 0.00029 -1.79144 D154 -1.31936 0.00000 0.00000 0.00025 0.00025 -1.31910 D155 -1.79805 0.00000 0.00000 0.00040 0.00040 -1.79765 D156 -0.00148 0.00001 0.00000 0.00043 0.00043 -0.00105 D157 2.63775 0.00000 0.00000 0.00038 0.00038 2.63812 D158 1.85403 -0.00001 0.00000 -0.00013 -0.00013 1.85390 D159 2.32639 0.00000 0.00000 -0.00016 -0.00016 2.32623 D160 1.84770 0.00000 0.00000 -0.00001 -0.00001 1.84769 D161 -2.63892 0.00000 0.00000 0.00001 0.00001 -2.63890 D162 0.00031 0.00000 0.00000 -0.00004 -0.00004 0.00027 D163 0.27556 0.00001 0.00000 0.00004 0.00004 0.27560 D164 1.82476 0.00001 0.00000 0.00006 0.00006 1.82482 D165 -1.32085 0.00001 0.00000 0.00046 0.00046 -1.32039 D166 0.79583 0.00000 0.00000 -0.00004 -0.00004 0.79579 D167 2.34503 0.00001 0.00000 -0.00002 -0.00002 2.34501 D168 -0.80058 0.00001 0.00000 0.00038 0.00038 -0.80020 D169 2.05128 0.00000 0.00000 -0.00027 -0.00027 2.05101 D170 -2.68271 0.00001 0.00000 -0.00025 -0.00025 -2.68295 D171 0.45487 0.00000 0.00000 0.00016 0.00016 0.45503 D172 -1.56068 0.00001 0.00000 0.00010 0.00010 -1.56058 D173 -0.01148 0.00001 0.00000 0.00012 0.00012 -0.01135 D174 3.12610 0.00001 0.00000 0.00053 0.00053 3.12662 D175 -0.27451 -0.00001 0.00000 0.00002 0.00002 -0.27449 D176 -1.82521 -0.00001 0.00000 0.00002 0.00002 -1.82519 D177 1.32021 -0.00001 0.00000 -0.00025 -0.00025 1.31996 D178 -0.79466 -0.00001 0.00000 -0.00012 -0.00012 -0.79478 D179 -2.34536 -0.00001 0.00000 -0.00012 -0.00012 -2.34548 D180 0.80006 -0.00001 0.00000 -0.00039 -0.00039 0.79967 D181 1.56165 -0.00001 0.00000 -0.00005 -0.00005 1.56160 D182 0.01095 -0.00001 0.00000 -0.00006 -0.00006 0.01089 D183 -3.12682 -0.00001 0.00000 -0.00033 -0.00033 -3.12714 D184 -2.04878 -0.00001 0.00000 -0.00009 -0.00009 -2.04887 D185 2.68370 -0.00001 0.00000 -0.00009 -0.00009 2.68361 D186 -0.45406 -0.00001 0.00000 -0.00036 -0.00036 -0.45442 D187 0.15529 0.00001 0.00000 0.00014 0.00014 0.15543 D188 -0.94534 0.00001 0.00000 0.00014 0.00014 -0.94520 D189 1.08250 0.00001 0.00000 0.00012 0.00012 1.08263 D190 -0.01813 0.00002 0.00000 0.00013 0.00013 -0.01799 D191 -2.06211 0.00001 0.00000 0.00034 0.00034 -2.06177 D192 3.12044 0.00001 0.00000 0.00035 0.00035 3.12079 D193 -0.15477 -0.00001 0.00000 0.00000 0.00000 -0.15476 D194 0.94510 -0.00001 0.00000 0.00000 0.00000 0.94510 D195 -1.08154 -0.00002 0.00000 -0.00015 -0.00015 -1.08170 D196 0.01832 -0.00002 0.00000 -0.00016 -0.00016 0.01817 D197 2.06322 -0.00002 0.00000 -0.00047 -0.00047 2.06275 D198 -3.12010 -0.00001 0.00000 -0.00047 -0.00047 -3.12057 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001027 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-2.223942D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4896 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.5222 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.1262 -DE/DX = 0.0 ! ! R4 R(1,6) 1.124 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3943 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1022 -DE/DX = 0.0 ! ! R7 R(2,17) 2.1711 -DE/DX = 0.0 ! ! R8 R(2,18) 2.4226 -DE/DX = 0.0 ! ! R9 R(2,19) 2.8299 -DE/DX = 0.0 ! ! R10 R(3,4) 1.4896 -DE/DX = 0.0001 ! ! R11 R(3,11) 1.3944 -DE/DX = 0.0 ! ! R12 R(3,13) 1.1022 -DE/DX = 0.0 ! ! R13 R(3,15) 2.1697 -DE/DX = 0.0 ! ! R14 R(3,16) 2.4227 -DE/DX = 0.0 ! ! R15 R(3,20) 2.8289 -DE/DX = 0.0 ! ! R16 R(4,7) 1.1262 -DE/DX = 0.0 ! ! R17 R(4,8) 1.124 -DE/DX = 0.0 ! ! R18 R(6,19) 2.4212 -DE/DX = 0.0 ! ! R19 R(6,21) 2.7623 -DE/DX = 0.0 ! ! R20 R(6,22) 2.699 -DE/DX = 0.0 ! ! R21 R(8,20) 2.4202 -DE/DX = 0.0 ! ! R22 R(8,21) 2.7597 -DE/DX = 0.0 ! ! R23 R(8,23) 2.6996 -DE/DX = 0.0 ! ! R24 R(9,10) 1.0995 -DE/DX = 0.0 ! ! R25 R(9,11) 1.3968 -DE/DX = 0.0 ! ! R26 R(9,17) 2.6343 -DE/DX = 0.0 ! ! R27 R(9,18) 2.6412 -DE/DX = 0.0 ! ! R28 R(11,12) 1.0995 -DE/DX = 0.0 ! ! R29 R(11,15) 2.6338 -DE/DX = 0.0 ! ! R30 R(11,16) 2.642 -DE/DX = 0.0 ! ! R31 R(13,15) 2.5594 -DE/DX = 0.0 ! ! R32 R(14,17) 2.5608 -DE/DX = 0.0 ! ! R33 R(15,16) 1.0926 -DE/DX = 0.0 ! ! R34 R(15,17) 1.4101 -DE/DX = 0.0 ! ! R35 R(15,20) 1.4882 -DE/DX = 0.0 ! ! R36 R(17,18) 1.0926 -DE/DX = 0.0 ! ! R37 R(17,19) 1.4881 -DE/DX = 0.0 ! ! R38 R(19,21) 1.4097 -DE/DX = 0.0 ! ! R39 R(19,22) 1.2205 -DE/DX = 0.0 ! ! R40 R(20,21) 1.4096 -DE/DX = 0.0 ! ! R41 R(20,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,4) 113.5173 -DE/DX = 0.0 ! ! A2 A(2,1,5) 107.3003 -DE/DX = 0.0 ! ! A3 A(2,1,6) 110.2725 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.1589 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.0276 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.267 -DE/DX = 0.0 ! ! A7 A(1,2,9) 119.6908 -DE/DX = 0.0 ! ! A8 A(1,2,14) 115.8507 -DE/DX = 0.0 ! ! A9 A(1,2,17) 99.8522 -DE/DX = 0.0 ! ! A10 A(1,2,18) 126.2499 -DE/DX = 0.0 ! ! A11 A(1,2,19) 79.4964 -DE/DX = 0.0 ! ! A12 A(9,2,14) 120.5 -DE/DX = 0.0 ! ! A13 A(9,2,19) 123.4283 -DE/DX = 0.0 ! ! A14 A(14,2,18) 81.1973 -DE/DX = 0.0 ! ! A15 A(14,2,19) 85.4229 -DE/DX = 0.0 ! ! A16 A(18,2,19) 49.9542 -DE/DX = 0.0 ! ! A17 A(4,3,11) 119.6868 -DE/DX = 0.0 ! ! A18 A(4,3,13) 115.8558 -DE/DX = 0.0 ! ! A19 A(4,3,15) 99.8711 -DE/DX = 0.0 ! ! A20 A(4,3,16) 126.2679 -DE/DX = 0.0 ! ! A21 A(4,3,20) 79.509 -DE/DX = 0.0 ! ! A22 A(11,3,13) 120.4829 -DE/DX = 0.0 ! ! A23 A(11,3,20) 123.474 -DE/DX = 0.0 ! ! A24 A(13,3,16) 81.1812 -DE/DX = 0.0 ! ! A25 A(13,3,20) 85.4074 -DE/DX = 0.0 ! ! A26 A(16,3,20) 49.9605 -DE/DX = 0.0 ! ! A27 A(1,4,3) 113.518 -DE/DX = 0.0 ! ! A28 A(1,4,7) 109.1613 -DE/DX = 0.0 ! ! A29 A(1,4,8) 110.0062 -DE/DX = 0.0 ! ! A30 A(3,4,7) 107.2911 -DE/DX = 0.0 ! ! A31 A(3,4,8) 110.3038 -DE/DX = 0.0 ! ! A32 A(7,4,8) 106.2631 -DE/DX = 0.0 ! ! A33 A(1,6,19) 106.7058 -DE/DX = 0.0 ! ! A34 A(1,6,21) 111.9198 -DE/DX = 0.0 ! ! A35 A(1,6,22) 125.6466 -DE/DX = 0.0 ! ! A36 A(21,6,22) 48.2761 -DE/DX = 0.0 ! ! A37 A(4,8,20) 106.7295 -DE/DX = 0.0 ! ! A38 A(4,8,21) 111.9972 -DE/DX = 0.0 ! ! A39 A(4,8,23) 125.6248 -DE/DX = 0.0 ! ! A40 A(21,8,23) 48.2963 -DE/DX = 0.0 ! ! A41 A(2,9,10) 120.7677 -DE/DX = 0.0 ! ! A42 A(2,9,11) 118.1166 -DE/DX = 0.0 ! ! A43 A(10,9,11) 120.3942 -DE/DX = 0.0 ! ! A44 A(10,9,17) 115.7414 -DE/DX = 0.0 ! ! A45 A(10,9,18) 91.8593 -DE/DX = 0.0 ! ! A46 A(11,9,17) 90.1236 -DE/DX = 0.0 ! ! A47 A(11,9,18) 104.1974 -DE/DX = 0.0 ! ! A48 A(3,11,9) 118.1177 -DE/DX = 0.0 ! ! A49 A(3,11,12) 120.7653 -DE/DX = 0.0 ! ! A50 A(9,11,12) 120.3955 -DE/DX = 0.0 ! ! A51 A(9,11,15) 90.1657 -DE/DX = 0.0 ! ! A52 A(9,11,16) 104.23 -DE/DX = 0.0 ! ! A53 A(12,11,15) 115.7323 -DE/DX = 0.0 ! ! A54 A(12,11,16) 91.85 -DE/DX = 0.0 ! ! A55 A(3,15,17) 107.4372 -DE/DX = 0.0 ! ! A56 A(11,15,13) 49.4276 -DE/DX = 0.0 ! ! A57 A(11,15,17) 89.8545 -DE/DX = 0.0 ! ! A58 A(11,15,20) 131.0372 -DE/DX = 0.0 ! ! A59 A(13,15,16) 74.67 -DE/DX = 0.0 ! ! A60 A(13,15,17) 132.7087 -DE/DX = 0.0 ! ! A61 A(13,15,20) 89.6458 -DE/DX = 0.0 ! ! A62 A(16,15,17) 125.9809 -DE/DX = 0.0 ! ! A63 A(16,15,20) 120.3985 -DE/DX = 0.0 ! ! A64 A(17,15,20) 106.9843 -DE/DX = 0.0 ! ! A65 A(2,17,15) 107.4419 -DE/DX = 0.0 ! ! A66 A(9,17,14) 49.4107 -DE/DX = 0.0 ! ! A67 A(9,17,15) 89.8561 -DE/DX = 0.0 ! ! A68 A(9,17,19) 131.0197 -DE/DX = 0.0 ! ! A69 A(14,17,15) 132.6973 -DE/DX = 0.0 ! ! A70 A(14,17,18) 74.6113 -DE/DX = 0.0 ! ! A71 A(14,17,19) 89.6461 -DE/DX = 0.0 ! ! A72 A(15,17,18) 125.9894 -DE/DX = 0.0 ! ! A73 A(15,17,19) 106.987 -DE/DX = 0.0 ! ! A74 A(18,17,19) 120.4333 -DE/DX = 0.0 ! ! A75 A(2,19,6) 47.67 -DE/DX = 0.0 ! ! A76 A(2,19,21) 118.0701 -DE/DX = 0.0 ! ! A77 A(2,19,22) 105.6852 -DE/DX = 0.0 ! ! A78 A(6,19,17) 92.303 -DE/DX = 0.0 ! ! A79 A(17,19,21) 109.0543 -DE/DX = 0.0 ! ! A80 A(17,19,22) 134.8422 -DE/DX = 0.0 ! ! A81 A(21,19,22) 116.1031 -DE/DX = 0.0 ! ! A82 A(3,20,8) 47.7003 -DE/DX = 0.0 ! ! A83 A(3,20,21) 118.0451 -DE/DX = 0.0 ! ! A84 A(3,20,23) 105.7198 -DE/DX = 0.0 ! ! A85 A(8,20,15) 92.2941 -DE/DX = 0.0 ! ! A86 A(15,20,21) 109.0534 -DE/DX = 0.0 ! ! A87 A(15,20,23) 134.8369 -DE/DX = 0.0 ! ! A88 A(21,20,23) 116.1093 -DE/DX = 0.0 ! ! A89 A(6,21,8) 49.0406 -DE/DX = 0.0 ! ! A90 A(6,21,20) 100.9293 -DE/DX = 0.0 ! ! A91 A(8,21,19) 100.8953 -DE/DX = 0.0 ! ! A92 A(19,21,20) 107.9099 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -32.9062 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 169.3552 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 65.9157 -DE/DX = 0.0 ! ! D4 D(4,1,2,18) 71.053 -DE/DX = 0.0 ! ! D5 D(4,1,2,19) 89.7259 -DE/DX = 0.0 ! ! D6 D(5,1,2,9) 87.7857 -DE/DX = 0.0 ! ! D7 D(5,1,2,14) -69.9528 -DE/DX = 0.0 ! ! D8 D(5,1,2,17) -173.3924 -DE/DX = 0.0 ! ! D9 D(5,1,2,18) -168.255 -DE/DX = 0.0 ! ! D10 D(5,1,2,19) -149.5821 -DE/DX = 0.0 ! ! D11 D(6,1,2,9) -156.8858 -DE/DX = 0.0 ! ! D12 D(6,1,2,14) 45.3756 -DE/DX = 0.0 ! ! D13 D(6,1,2,17) -58.0639 -DE/DX = 0.0 ! ! D14 D(6,1,2,18) -52.9266 -DE/DX = 0.0 ! ! D15 D(6,1,2,19) -34.2537 -DE/DX = 0.0 ! ! D16 D(2,1,4,3) 0.0271 -DE/DX = 0.0 ! ! D17 D(2,1,4,7) 119.6562 -DE/DX = 0.0 ! ! D18 D(2,1,4,8) -124.1105 -DE/DX = 0.0 ! ! D19 D(5,1,4,3) -119.6115 -DE/DX = 0.0 ! ! D20 D(5,1,4,7) 0.0176 -DE/DX = 0.0 ! ! D21 D(5,1,4,8) 116.2509 -DE/DX = 0.0 ! ! D22 D(6,1,4,3) 124.1397 -DE/DX = 0.0 ! ! D23 D(6,1,4,7) -116.2312 -DE/DX = 0.0 ! ! D24 D(6,1,4,8) 0.0021 -DE/DX = 0.0 ! ! D25 D(2,1,6,19) 42.4814 -DE/DX = 0.0 ! ! D26 D(2,1,6,21) 74.5682 -DE/DX = 0.0 ! ! D27 D(2,1,6,22) 21.0266 -DE/DX = 0.0 ! ! D28 D(4,1,6,19) -83.491 -DE/DX = 0.0 ! ! D29 D(4,1,6,21) -51.4042 -DE/DX = 0.0 ! ! D30 D(4,1,6,22) -104.9458 -DE/DX = 0.0 ! ! D31 D(5,1,6,19) 158.4588 -DE/DX = 0.0 ! ! D32 D(5,1,6,21) -169.4544 -DE/DX = 0.0 ! ! D33 D(5,1,6,22) 137.004 -DE/DX = 0.0 ! ! D34 D(1,2,9,10) -155.332 -DE/DX = 0.0 ! ! D35 D(1,2,9,11) 34.3619 -DE/DX = 0.0 ! ! D36 D(14,2,9,10) 1.3599 -DE/DX = 0.0 ! ! D37 D(14,2,9,11) -168.9462 -DE/DX = 0.0 ! ! D38 D(19,2,9,10) 107.4917 -DE/DX = 0.0 ! ! D39 D(19,2,9,11) -62.8144 -DE/DX = 0.0 ! ! D40 D(1,2,17,15) -61.3761 -DE/DX = 0.0 ! ! D41 D(1,2,19,6) 19.3639 -DE/DX = 0.0 ! ! D42 D(1,2,19,21) -38.2949 -DE/DX = 0.0 ! ! D43 D(1,2,19,22) 93.5933 -DE/DX = 0.0 ! ! D44 D(9,2,19,6) 138.1296 -DE/DX = 0.0 ! ! D45 D(9,2,19,21) 80.4708 -DE/DX = 0.0 ! ! D46 D(9,2,19,22) -147.6411 -DE/DX = 0.0 ! ! D47 D(14,2,19,6) -98.0051 -DE/DX = 0.0 ! ! D48 D(14,2,19,21) -155.664 -DE/DX = 0.0 ! ! D49 D(14,2,19,22) -23.7758 -DE/DX = 0.0 ! ! D50 D(18,2,19,6) 179.6529 -DE/DX = 0.0 ! ! D51 D(18,2,19,21) 121.994 -DE/DX = 0.0 ! ! D52 D(18,2,19,22) -106.1178 -DE/DX = 0.0 ! ! D53 D(11,3,4,1) 32.8683 -DE/DX = 0.0 ! ! D54 D(11,3,4,7) -87.8207 -DE/DX = 0.0 ! ! D55 D(11,3,4,8) 156.8444 -DE/DX = 0.0 ! ! D56 D(13,3,4,1) -169.44 -DE/DX = 0.0 ! ! D57 D(13,3,4,7) 69.871 -DE/DX = 0.0 ! ! D58 D(13,3,4,8) -45.464 -DE/DX = 0.0 ! ! D59 D(15,3,4,1) -66.0009 -DE/DX = 0.0 ! ! D60 D(15,3,4,7) 173.3101 -DE/DX = 0.0 ! ! D61 D(15,3,4,8) 57.9751 -DE/DX = 0.0 ! ! D62 D(16,3,4,1) -71.1451 -DE/DX = 0.0 ! ! D63 D(16,3,4,7) 168.1659 -DE/DX = 0.0 ! ! D64 D(16,3,4,8) 52.8309 -DE/DX = 0.0 ! ! D65 D(20,3,4,1) -89.8233 -DE/DX = 0.0 ! ! D66 D(20,3,4,7) 149.4877 -DE/DX = 0.0 ! ! D67 D(20,3,4,8) 34.1528 -DE/DX = 0.0 ! ! D68 D(4,3,11,9) -34.374 -DE/DX = 0.0 ! ! D69 D(4,3,11,12) 155.3208 -DE/DX = 0.0 ! ! D70 D(13,3,11,9) 168.978 -DE/DX = 0.0 ! ! D71 D(13,3,11,12) -1.3271 -DE/DX = 0.0 ! ! D72 D(20,3,11,9) 62.8466 -DE/DX = 0.0 ! ! D73 D(20,3,11,12) -107.4585 -DE/DX = 0.0 ! ! D74 D(4,3,15,17) 61.3654 -DE/DX = 0.0 ! ! D75 D(4,3,20,8) -19.306 -DE/DX = 0.0 ! ! D76 D(4,3,20,21) 38.2829 -DE/DX = 0.0 ! ! D77 D(4,3,20,23) -93.6262 -DE/DX = 0.0 ! ! D78 D(11,3,20,8) -138.0819 -DE/DX = 0.0 ! ! D79 D(11,3,20,21) -80.4931 -DE/DX = 0.0 ! ! D80 D(11,3,20,23) 147.5979 -DE/DX = 0.0 ! ! D81 D(13,3,20,8) 98.0698 -DE/DX = 0.0 ! ! D82 D(13,3,20,21) 155.6587 -DE/DX = 0.0 ! ! D83 D(13,3,20,23) 23.7496 -DE/DX = 0.0 ! ! D84 D(16,3,20,8) -179.596 -DE/DX = 0.0 ! ! D85 D(16,3,20,21) -122.0071 -DE/DX = 0.0 ! ! D86 D(16,3,20,23) 106.0838 -DE/DX = 0.0 ! ! D87 D(1,4,8,20) 83.6236 -DE/DX = 0.0 ! ! D88 D(1,4,8,21) 51.5058 -DE/DX = 0.0 ! ! D89 D(1,4,8,23) 105.119 -DE/DX = 0.0 ! ! D90 D(3,4,8,20) -42.3567 -DE/DX = 0.0 ! ! D91 D(3,4,8,21) -74.4745 -DE/DX = 0.0 ! ! D92 D(3,4,8,23) -20.8613 -DE/DX = 0.0 ! ! D93 D(7,4,8,20) -158.3369 -DE/DX = 0.0 ! ! D94 D(7,4,8,21) 169.5454 -DE/DX = 0.0 ! ! D95 D(7,4,8,23) -136.8415 -DE/DX = 0.0 ! ! D96 D(1,6,19,2) -26.8123 -DE/DX = 0.0 ! ! D97 D(1,6,19,17) -4.0494 -DE/DX = 0.0 ! ! D98 D(1,6,21,8) 53.8493 -DE/DX = 0.0 ! ! D99 D(1,6,21,20) 18.6261 -DE/DX = 0.0 ! ! D100 D(22,6,21,8) 172.7215 -DE/DX = 0.0 ! ! D101 D(22,6,21,20) 137.4983 -DE/DX = 0.0 ! ! D102 D(4,8,20,3) 26.7353 -DE/DX = 0.0 ! ! D103 D(4,8,20,15) 3.9374 -DE/DX = 0.0 ! ! D104 D(4,8,21,6) -53.8977 -DE/DX = 0.0 ! ! D105 D(4,8,21,19) -18.7169 -DE/DX = 0.0 ! ! D106 D(23,8,21,6) -172.6784 -DE/DX = 0.0 ! ! D107 D(23,8,21,19) -137.4976 -DE/DX = 0.0 ! ! D108 D(2,9,11,3) 0.0197 -DE/DX = 0.0 ! ! D109 D(2,9,11,12) 170.3621 -DE/DX = 0.0 ! ! D110 D(2,9,11,15) 50.0275 -DE/DX = 0.0 ! ! D111 D(2,9,11,16) 69.5629 -DE/DX = 0.0 ! ! D112 D(10,9,11,3) -170.324 -DE/DX = 0.0 ! ! D113 D(10,9,11,12) 0.0184 -DE/DX = 0.0 ! ! D114 D(10,9,11,15) -120.3162 -DE/DX = 0.0 ! ! D115 D(10,9,11,16) -100.7809 -DE/DX = 0.0 ! ! D116 D(17,9,11,3) -50.0074 -DE/DX = 0.0 ! ! D117 D(17,9,11,12) 120.335 -DE/DX = 0.0 ! ! D118 D(17,9,11,15) 0.0003 -DE/DX = 0.0 ! ! D119 D(17,9,11,16) 19.5357 -DE/DX = 0.0 ! ! D120 D(18,9,11,3) -69.5349 -DE/DX = 0.0 ! ! D121 D(18,9,11,12) 100.8075 -DE/DX = 0.0 ! ! D122 D(18,9,11,15) -19.5271 -DE/DX = 0.0 ! ! D123 D(18,9,11,16) 0.0083 -DE/DX = 0.0 ! ! D124 D(10,9,17,14) -82.23 -DE/DX = 0.0 ! ! D125 D(10,9,17,15) 124.2441 -DE/DX = 0.0 ! ! D126 D(10,9,17,19) -123.1097 -DE/DX = 0.0 ! ! D127 D(11,9,17,14) 153.5253 -DE/DX = 0.0 ! ! D128 D(11,9,17,15) -0.0006 -DE/DX = 0.0 ! ! D129 D(11,9,17,19) 112.6456 -DE/DX = 0.0 ! ! D130 D(17,9,18,2) 59.1909 -DE/DX = 0.0 ! ! D131 D(9,11,15,13) -153.5255 -DE/DX = 0.0 ! ! D132 D(9,11,15,17) -0.0006 -DE/DX = 0.0 ! ! D133 D(9,11,15,20) -112.6481 -DE/DX = 0.0 ! ! D134 D(12,11,15,13) 82.2068 -DE/DX = 0.0 ! ! D135 D(12,11,15,17) -124.2684 -DE/DX = 0.0 ! ! D136 D(12,11,15,20) 123.0842 -DE/DX = 0.0 ! ! D137 D(15,11,16,3) -59.1437 -DE/DX = 0.0 ! ! D138 D(3,15,17,2) 0.0121 -DE/DX = 0.0 ! ! D139 D(3,15,17,9) 27.0766 -DE/DX = 0.0 ! ! D140 D(3,15,17,14) -0.3505 -DE/DX = 0.0 ! ! D141 D(3,15,17,18) 102.5855 -DE/DX = 0.0 ! ! D142 D(3,15,17,19) -106.1979 -DE/DX = 0.0 ! ! D143 D(11,15,17,2) -27.0642 -DE/DX = 0.0 ! ! D144 D(11,15,17,9) 0.0003 -DE/DX = 0.0 ! ! D145 D(11,15,17,14) -27.4268 -DE/DX = 0.0 ! ! D146 D(11,15,17,18) 75.5092 -DE/DX = 0.0 ! ! D147 D(11,15,17,19) -133.2742 -DE/DX = 0.0 ! ! D148 D(13,15,17,2) 0.3771 -DE/DX = 0.0 ! ! D149 D(13,15,17,9) 27.4416 -DE/DX = 0.0 ! ! D150 D(13,15,17,14) 0.0145 -DE/DX = 0.0 ! ! D151 D(13,15,17,18) 102.9505 -DE/DX = 0.0 ! ! D152 D(13,15,17,19) -105.8329 -DE/DX = 0.0 ! ! D153 D(16,15,17,2) -102.6582 -DE/DX = 0.0 ! ! D154 D(16,15,17,9) -75.5937 -DE/DX = 0.0 ! ! D155 D(16,15,17,14) -103.0208 -DE/DX = 0.0 ! ! D156 D(16,15,17,18) -0.0848 -DE/DX = 0.0 ! ! D157 D(16,15,17,19) 151.1318 -DE/DX = 0.0 ! ! D158 D(20,15,17,2) 106.2279 -DE/DX = 0.0 ! ! D159 D(20,15,17,9) 133.2924 -DE/DX = 0.0 ! ! D160 D(20,15,17,14) 105.8653 -DE/DX = 0.0 ! ! D161 D(20,15,17,18) -151.1987 -DE/DX = 0.0 ! ! D162 D(20,15,17,19) 0.0179 -DE/DX = 0.0 ! ! D163 D(11,15,20,8) 15.7885 -DE/DX = 0.0 ! ! D164 D(11,15,20,21) 104.5512 -DE/DX = 0.0 ! ! D165 D(11,15,20,23) -75.679 -DE/DX = 0.0 ! ! D166 D(13,15,20,8) 45.5977 -DE/DX = 0.0 ! ! D167 D(13,15,20,21) 134.3604 -DE/DX = 0.0 ! ! D168 D(13,15,20,23) -45.8698 -DE/DX = 0.0 ! ! D169 D(16,15,20,8) 117.5296 -DE/DX = 0.0 ! ! D170 D(16,15,20,21) -153.7077 -DE/DX = 0.0 ! ! D171 D(16,15,20,23) 26.0621 -DE/DX = 0.0 ! ! D172 D(17,15,20,8) -89.4203 -DE/DX = 0.0 ! ! D173 D(17,15,20,21) -0.6575 -DE/DX = 0.0 ! ! D174 D(17,15,20,23) 179.1123 -DE/DX = 0.0 ! ! D175 D(9,17,19,6) -15.728 -DE/DX = 0.0 ! ! D176 D(9,17,19,21) -104.5767 -DE/DX = 0.0 ! ! D177 D(9,17,19,22) 75.6426 -DE/DX = 0.0 ! ! D178 D(14,17,19,6) -45.5305 -DE/DX = 0.0 ! ! D179 D(14,17,19,21) -134.3792 -DE/DX = 0.0 ! ! D180 D(14,17,19,22) 45.8401 -DE/DX = 0.0 ! ! D181 D(15,17,19,6) 89.4759 -DE/DX = 0.0 ! ! D182 D(15,17,19,21) 0.6273 -DE/DX = 0.0 ! ! D183 D(15,17,19,22) -179.1534 -DE/DX = 0.0 ! ! D184 D(18,17,19,6) -117.3865 -DE/DX = 0.0 ! ! D185 D(18,17,19,21) 153.7648 -DE/DX = 0.0 ! ! D186 D(18,17,19,22) -26.0159 -DE/DX = 0.0 ! ! D187 D(2,19,21,8) 8.8975 -DE/DX = 0.0 ! ! D188 D(2,19,21,20) -54.164 -DE/DX = 0.0 ! ! D189 D(17,19,21,8) 62.0229 -DE/DX = 0.0 ! ! D190 D(17,19,21,20) -1.0386 -DE/DX = 0.0 ! ! D191 D(22,19,21,8) -118.1502 -DE/DX = 0.0 ! ! D192 D(22,19,21,20) 178.7883 -DE/DX = 0.0 ! ! D193 D(3,20,21,6) -8.8675 -DE/DX = 0.0 ! ! D194 D(3,20,21,19) 54.1502 -DE/DX = 0.0 ! ! D195 D(15,20,21,6) -61.9679 -DE/DX = 0.0 ! ! D196 D(15,20,21,19) 1.0497 -DE/DX = 0.0 ! ! D197 D(23,20,21,6) 118.2139 -DE/DX = 0.0 ! ! D198 D(23,20,21,19) -178.7685 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.970544 0.760637 1.427249 2 6 0 1.349300 1.363454 0.118834 3 6 0 1.367714 -1.347479 0.106638 4 6 0 0.980523 -0.761537 1.420338 5 1 0 1.708320 1.131618 2.193016 6 1 0 -0.037218 1.137514 1.752540 7 1 0 1.722908 -1.129801 2.182972 8 1 0 -0.022346 -1.154139 1.742144 9 6 0 2.276360 0.716346 -0.697176 10 1 0 2.868680 1.279971 -1.432248 11 6 0 2.286020 -0.680389 -0.703321 12 1 0 2.886264 -1.229300 -1.443089 13 1 0 1.214857 -2.433963 0.001105 14 1 0 1.180777 2.448476 0.022808 15 6 0 -0.317774 -0.704274 -1.098790 16 1 0 0.032909 -1.340116 -1.915199 17 6 0 -0.328020 0.705759 -1.092647 18 1 0 0.014482 1.353825 -1.902819 19 6 0 -1.451227 1.128539 -0.212786 20 6 0 -1.435020 -1.150943 -0.223003 21 8 0 -2.086674 -0.018162 0.305379 22 8 0 -1.915783 2.202705 0.133674 23 8 0 -1.884349 -2.234743 0.113390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489562 0.000000 3 C 2.519109 2.711022 0.000000 4 C 1.522222 2.519026 1.489648 0.000000 5 H 1.126206 2.117752 3.258053 2.170427 0.000000 6 H 1.124025 2.154640 3.295149 2.180033 1.800265 7 H 2.170466 3.258308 2.117713 1.126217 2.261488 8 H 2.179760 3.294666 2.155117 1.124030 2.902271 9 C 2.494053 1.394296 2.393977 2.889152 2.974615 10 H 3.471218 2.172864 3.394784 3.983734 3.809328 11 C 2.889007 2.393883 1.394391 2.494160 3.464949 12 H 3.983551 3.394737 2.172928 3.471292 4.492521 13 H 3.506999 3.801619 1.102248 2.205934 4.214421 14 H 2.205778 1.102223 3.801480 3.506761 2.592725 15 C 3.191646 2.921856 2.169710 2.834584 4.279199 16 H 4.057620 3.630353 2.422722 3.515471 5.078770 17 C 2.835340 2.171094 2.920545 3.190664 3.888909 18 H 3.515008 2.422584 3.628526 4.056028 4.437829 19 C 2.947887 2.829860 3.765518 3.486099 3.971225 20 C 3.487722 3.767158 2.828888 2.947381 4.574693 21 O 3.348387 3.708042 3.706666 3.347153 4.391713 22 O 3.476173 3.371251 4.835896 4.339450 4.303747 23 O 4.341536 4.837720 3.370934 3.476484 5.344576 6 7 8 9 10 6 H 0.000000 7 H 2.902418 0.000000 8 H 2.291724 1.800232 0.000000 9 C 3.395752 3.465519 3.838365 0.000000 10 H 4.313630 4.493285 4.935553 1.099475 0.000000 11 C 3.838417 2.974853 3.396070 1.396782 2.171137 12 H 4.935645 3.809412 4.314090 2.171154 2.509356 13 H 4.170211 2.592200 2.489948 3.396885 4.310792 14 H 2.488796 4.214770 4.169228 2.172315 2.516268 15 C 3.406021 3.887856 2.891464 2.984793 3.768542 16 H 4.426722 4.437943 3.662485 3.278062 3.890976 17 C 2.892415 4.278466 3.404217 2.634256 3.265568 18 H 3.662118 5.077481 4.424590 2.641221 2.893672 19 C 2.421158 4.573280 3.327772 3.781460 4.491282 20 C 3.330714 3.970097 2.420219 4.181621 5.088560 21 O 2.762269 4.390218 2.759744 4.536594 5.409253 22 O 2.698957 5.342780 4.176205 4.524781 5.118069 23 O 4.179810 4.303065 2.699555 5.165021 6.110113 11 12 13 14 15 11 C 0.000000 12 H 1.099479 0.000000 13 H 2.172240 2.516050 0.000000 14 H 3.396854 4.310868 4.882606 0.000000 15 C 2.633763 3.264974 2.559405 3.666534 0.000000 16 H 2.642044 2.894271 2.503143 4.407596 1.092610 17 C 2.984323 3.768141 3.665326 2.560814 1.410084 18 H 3.276691 3.889862 4.406037 2.503307 2.234419 19 C 4.180892 5.087915 4.454792 2.953842 2.330005 20 C 3.781304 4.490907 2.952662 4.456303 1.488205 21 O 4.536129 5.408707 4.102290 4.103704 2.360392 22 O 5.164101 6.109378 5.596175 3.108276 3.538803 23 O 4.524931 5.117840 3.107632 5.597834 2.503172 16 17 18 19 20 16 H 0.000000 17 C 2.234383 0.000000 18 H 2.694033 1.092555 0.000000 19 C 3.345912 1.488117 2.248393 0.000000 20 C 2.248138 2.330037 3.346148 2.279563 0.000000 21 O 3.342329 2.360382 3.342655 1.409685 1.409623 22 O 4.532865 2.503138 2.931522 1.220524 3.406657 23 O 2.931110 3.538818 4.533043 3.406706 1.220523 21 22 23 21 O 0.000000 22 O 2.234040 0.000000 23 O 2.234061 4.437606 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 -0.969832 -0.761334 1.439066 2 6 0 -1.372423 -1.354878 0.133532 3 6 0 -1.369432 1.356143 0.134260 4 6 0 -0.967793 0.760886 1.439407 5 1 0 -1.699287 -1.130140 2.213803 6 1 0 0.039536 -1.147704 1.747819 7 1 0 -1.696018 1.131346 2.214529 8 1 0 0.042758 1.144018 1.748339 9 6 0 -2.306109 -0.696578 -0.665802 10 1 0 -2.913558 -1.251988 -1.394754 11 6 0 -2.304738 0.700203 -0.665285 12 1 0 -2.911322 1.257367 -1.393624 13 1 0 -1.209486 2.441879 0.031575 14 1 0 -1.213963 -2.440724 0.029987 15 6 0 0.293117 0.705430 -1.098682 16 1 0 -0.064366 1.347918 -1.906897 17 6 0 0.292226 -0.704653 -1.099270 18 1 0 -0.067207 -1.346113 -1.907362 19 6 0 1.424749 -1.140488 -0.237915 20 6 0 1.426541 1.139075 -0.237254 21 8 0 2.076796 -0.001329 0.276247 22 8 0 1.885744 -2.219932 0.096695 23 8 0 1.889344 2.217672 0.097586 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198720 0.8803982 0.6751995 ********************************************************************** 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 -- -1.55549 -1.45676 -1.44455 -1.36911 -1.23242 Alpha occ. eigenvalues -- -1.19007 -1.18116 -0.97163 -0.89239 -0.86947 Alpha occ. eigenvalues -- -0.83224 -0.81029 -0.67970 -0.66420 -0.65431 Alpha occ. eigenvalues -- -0.64683 -0.63203 -0.59046 -0.58342 -0.57031 Alpha occ. eigenvalues -- -0.55527 -0.54826 -0.54273 -0.52987 -0.52328 Alpha occ. eigenvalues -- -0.48019 -0.46967 -0.45544 -0.45528 -0.44546 Alpha occ. eigenvalues -- -0.43243 -0.42543 -0.36667 -0.34273 Alpha virt. eigenvalues -- -0.04044 -0.02014 0.03387 0.05261 0.06308 Alpha virt. eigenvalues -- 0.06704 0.09316 0.10608 0.11564 0.11886 Alpha virt. eigenvalues -- 0.12345 0.12754 0.13248 0.13833 0.14306 Alpha virt. eigenvalues -- 0.14673 0.14739 0.15451 0.15532 0.15769 Alpha virt. eigenvalues -- 0.15895 0.16386 0.17566 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19533 0.22628 0.22980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151500 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080603 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080739 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151464 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.897130 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892509 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 C 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 O 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 0.897148 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892517 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.149100 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859924 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.148944 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859927 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 C 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861901 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861887 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.204933 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829414 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205462 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829343 19 C 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 C 3.677274 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677346 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264490 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263239 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263207 Mulliken atomic charges: 1 1 C -0.151500 2 C -0.080603 3 C -0.080739 4 C -0.151464 5 H 0.102870 6 H 0.107491 7 H 0.102852 8 H 0.107483 9 C -0.149100 10 H 0.140076 11 C -0.148944 12 H 0.140073 13 H 0.138099 14 H 0.138113 15 C -0.204933 16 H 0.170586 17 C -0.205462 18 H 0.170657 19 C 0.322726 20 C 0.322654 21 O -0.264490 22 O -0.263239 23 O -0.263207 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058862 2 C 0.057510 3 C 0.057360 4 C 0.058871 9 C -0.009024 11 C -0.008871 15 C -0.034347 17 C -0.034805 19 C 0.322726 20 C 0.322654 21 O -0.264490 22 O -0.263239 23 O -0.263207 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2752 Y= 0.0043 Z= -1.7750 Tot= 5.5658 N-N= 4.705195740043D+02 E-N=-8.431911462886D+02 KE=-4.714973119275D+01 1|1|UNPC-CHWS-273|FTS|RAM1|ZDO|C10H10O3|DF910|13-Mar-2013|0||# opt=(ts ,modredundant,noeigen) freq am1 geom=connectivity||diels alder 2 mal A M1 HF freze early||0,1|C,0.9705435113,0.7606367424,1.4272492226|C,1.34 92999807,1.363453814,0.1188342612|C,1.3677139625,-1.3474786247,0.10663 81319|C,0.9805231464,-0.761536577,1.4203381736|H,1.7083196372,1.131618 1654,2.1930162118|H,-0.0372175093,1.1375135083,1.7525396311|H,1.722908 0842,-1.1298009338,2.182972333|H,-0.0223463656,-1.1541390742,1.7421439 592|C,2.2763601198,0.7163460281,-0.697175978|H,2.8686796534,1.27997065 3,-1.4322478504|C,2.2860195512,-0.6803887872,-0.7033205311|H,2.8862644 196,-1.2293002954,-1.4430886584|H,1.2148573181,-2.433962709,0.00110473 45|H,1.1807772817,2.4484762905,0.0228078474|C,-0.317774261,-0.70427376 47,-1.098790489|H,0.0329087263,-1.3401159932,-1.9151988704|C,-0.328020 0168,0.705759377,-1.0926466365|H,0.0144819487,1.3538253514,-1.90281903 01|C,-1.4512267789,1.1285391137,-0.2127855994|C,-1.4350197205,-1.15094 34707,-0.2230031116|O,-2.086673777,-0.0181616356,0.3053793672|O,-1.915 7832699,2.2027053999,0.1336736139|O,-1.8843486421,-2.2347425785,0.1133 902676||Version=EM64W-G09RevC.01|State=1-A|HF=-0.0504183|RMSD=7.606e-0 09|RMSF=4.507e-005|Dipole=2.0649358,0.0180853,-0.7285527|PG=C01 [X(C10 H10O3)]||@ ALL PAPERS THAT YOU SAVE WILL NEVER BE NEEDED UNTIL SUCH TIME AS THEY ARE DISPOSED OF, WHEN THEY BECOME ESSENTIAL. -- JOHN CORCORAN IN PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 13 17:27:17 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\df910\Chem labs\Year 3\Computational\Bearpark\Diels-Alder\Malaeic\nummer 1\DIELS_ALDER_2_MAL_am1_HF_FREEZE_early.chk ------------------------------------ diels alder 2 mal AM1 HF freze early ------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9705435113,0.7606367424,1.4272492226 C,0,1.3492999807,1.363453814,0.1188342612 C,0,1.3677139625,-1.3474786247,0.1066381319 C,0,0.9805231464,-0.761536577,1.4203381736 H,0,1.7083196372,1.1316181654,2.1930162118 H,0,-0.0372175093,1.1375135083,1.7525396311 H,0,1.7229080842,-1.1298009338,2.182972333 H,0,-0.0223463656,-1.1541390742,1.7421439592 C,0,2.2763601198,0.7163460281,-0.697175978 H,0,2.8686796534,1.279970653,-1.4322478504 C,0,2.2860195512,-0.6803887872,-0.7033205311 H,0,2.8862644196,-1.2293002954,-1.4430886584 H,0,1.2148573181,-2.433962709,0.0011047345 H,0,1.1807772817,2.4484762905,0.0228078474 C,0,-0.317774261,-0.7042737647,-1.098790489 H,0,0.0329087263,-1.3401159932,-1.9151988704 C,0,-0.3280200168,0.705759377,-1.0926466365 H,0,0.0144819487,1.3538253514,-1.9028190301 C,0,-1.4512267789,1.1285391137,-0.2127855994 C,0,-1.4350197205,-1.1509434707,-0.2230031116 O,0,-2.086673777,-0.0181616356,0.3053793672 O,0,-1.9157832699,2.2027053999,0.1336736139 O,0,-1.8843486421,-2.2347425785,0.1133902676 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4896 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5222 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1262 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.124 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.3943 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.1022 calculate D2E/DX2 analytically ! ! R7 R(2,17) 2.1711 calculate D2E/DX2 analytically ! ! R8 R(2,18) 2.4226 calculate D2E/DX2 analytically ! ! R9 R(2,19) 2.8299 calculate D2E/DX2 analytically ! ! R10 R(3,4) 1.4896 calculate D2E/DX2 analytically ! ! R11 R(3,11) 1.3944 calculate D2E/DX2 analytically ! ! R12 R(3,13) 1.1022 calculate D2E/DX2 analytically ! ! R13 R(3,15) 2.1697 calculate D2E/DX2 analytically ! ! R14 R(3,16) 2.4227 calculate D2E/DX2 analytically ! ! R15 R(3,20) 2.8289 calculate D2E/DX2 analytically ! ! R16 R(4,7) 1.1262 calculate D2E/DX2 analytically ! ! R17 R(4,8) 1.124 calculate D2E/DX2 analytically ! ! R18 R(6,19) 2.4212 calculate D2E/DX2 analytically ! ! R19 R(6,21) 2.7623 calculate D2E/DX2 analytically ! ! R20 R(6,22) 2.699 calculate D2E/DX2 analytically ! ! R21 R(8,20) 2.4202 calculate D2E/DX2 analytically ! ! R22 R(8,21) 2.7597 calculate D2E/DX2 analytically ! ! R23 R(8,23) 2.6996 calculate D2E/DX2 analytically ! ! R24 R(9,10) 1.0995 calculate D2E/DX2 analytically ! ! R25 R(9,11) 1.3968 calculate D2E/DX2 analytically ! ! R26 R(9,17) 2.6343 calculate D2E/DX2 analytically ! ! R27 R(9,18) 2.6412 calculate D2E/DX2 analytically ! ! R28 R(11,12) 1.0995 calculate D2E/DX2 analytically ! ! R29 R(11,15) 2.6338 calculate D2E/DX2 analytically ! ! R30 R(11,16) 2.642 calculate D2E/DX2 analytically ! ! R31 R(13,15) 2.5594 calculate D2E/DX2 analytically ! ! R32 R(14,17) 2.5608 calculate D2E/DX2 analytically ! ! R33 R(15,16) 1.0926 calculate D2E/DX2 analytically ! ! R34 R(15,17) 1.4101 calculate D2E/DX2 analytically ! ! R35 R(15,20) 1.4882 calculate D2E/DX2 analytically ! ! R36 R(17,18) 1.0926 calculate D2E/DX2 analytically ! ! R37 R(17,19) 1.4881 calculate D2E/DX2 analytically ! ! R38 R(19,21) 1.4097 calculate D2E/DX2 analytically ! ! R39 R(19,22) 1.2205 calculate D2E/DX2 analytically ! ! R40 R(20,21) 1.4096 calculate D2E/DX2 analytically ! ! R41 R(20,23) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 113.5173 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 107.3003 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 110.2725 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.1589 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.0276 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 106.267 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 119.6908 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 115.8507 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 99.8522 calculate D2E/DX2 analytically ! ! A10 A(1,2,18) 126.2499 calculate D2E/DX2 analytically ! ! A11 A(1,2,19) 79.4964 calculate D2E/DX2 analytically ! ! A12 A(9,2,14) 120.5 calculate D2E/DX2 analytically ! ! A13 A(9,2,19) 123.4283 calculate D2E/DX2 analytically ! ! A14 A(14,2,18) 81.1973 calculate D2E/DX2 analytically ! ! A15 A(14,2,19) 85.4229 calculate D2E/DX2 analytically ! ! A16 A(18,2,19) 49.9542 calculate D2E/DX2 analytically ! ! A17 A(4,3,11) 119.6868 calculate D2E/DX2 analytically ! ! A18 A(4,3,13) 115.8558 calculate D2E/DX2 analytically ! ! A19 A(4,3,15) 99.8711 calculate D2E/DX2 analytically ! ! A20 A(4,3,16) 126.2679 calculate D2E/DX2 analytically ! ! A21 A(4,3,20) 79.509 calculate D2E/DX2 analytically ! ! A22 A(11,3,13) 120.4829 calculate D2E/DX2 analytically ! ! A23 A(11,3,20) 123.474 calculate D2E/DX2 analytically ! ! A24 A(13,3,16) 81.1812 calculate D2E/DX2 analytically ! ! A25 A(13,3,20) 85.4074 calculate D2E/DX2 analytically ! ! A26 A(16,3,20) 49.9605 calculate D2E/DX2 analytically ! ! A27 A(1,4,3) 113.518 calculate D2E/DX2 analytically ! ! A28 A(1,4,7) 109.1613 calculate D2E/DX2 analytically ! ! A29 A(1,4,8) 110.0062 calculate D2E/DX2 analytically ! ! A30 A(3,4,7) 107.2911 calculate D2E/DX2 analytically ! ! A31 A(3,4,8) 110.3038 calculate D2E/DX2 analytically ! ! A32 A(7,4,8) 106.2631 calculate D2E/DX2 analytically ! ! A33 A(1,6,19) 106.7058 calculate D2E/DX2 analytically ! ! A34 A(1,6,21) 111.9198 calculate D2E/DX2 analytically ! ! A35 A(1,6,22) 125.6466 calculate D2E/DX2 analytically ! ! A36 A(21,6,22) 48.2761 calculate D2E/DX2 analytically ! ! A37 A(4,8,20) 106.7295 calculate D2E/DX2 analytically ! ! A38 A(4,8,21) 111.9972 calculate D2E/DX2 analytically ! ! A39 A(4,8,23) 125.6248 calculate D2E/DX2 analytically ! ! A40 A(21,8,23) 48.2963 calculate D2E/DX2 analytically ! ! A41 A(2,9,10) 120.7677 calculate D2E/DX2 analytically ! ! A42 A(2,9,11) 118.1166 calculate D2E/DX2 analytically ! ! A43 A(10,9,11) 120.3942 calculate D2E/DX2 analytically ! ! A44 A(10,9,17) 115.7414 calculate D2E/DX2 analytically ! ! A45 A(10,9,18) 91.8593 calculate D2E/DX2 analytically ! ! A46 A(11,9,17) 90.1236 calculate D2E/DX2 analytically ! ! A47 A(11,9,18) 104.1974 calculate D2E/DX2 analytically ! ! A48 A(3,11,9) 118.1177 calculate D2E/DX2 analytically ! ! A49 A(3,11,12) 120.7653 calculate D2E/DX2 analytically ! ! A50 A(9,11,12) 120.3955 calculate D2E/DX2 analytically ! ! A51 A(9,11,15) 90.1657 calculate D2E/DX2 analytically ! ! A52 A(9,11,16) 104.23 calculate D2E/DX2 analytically ! ! A53 A(12,11,15) 115.7323 calculate D2E/DX2 analytically ! ! A54 A(12,11,16) 91.85 calculate D2E/DX2 analytically ! ! A55 A(3,15,17) 107.4372 calculate D2E/DX2 analytically ! ! A56 A(11,15,13) 49.4276 calculate D2E/DX2 analytically ! ! A57 A(11,15,17) 89.8545 calculate D2E/DX2 analytically ! ! A58 A(11,15,20) 131.0372 calculate D2E/DX2 analytically ! ! A59 A(13,15,16) 74.67 calculate D2E/DX2 analytically ! ! A60 A(13,15,17) 132.7087 calculate D2E/DX2 analytically ! ! A61 A(13,15,20) 89.6458 calculate D2E/DX2 analytically ! ! A62 A(16,15,17) 125.9809 calculate D2E/DX2 analytically ! ! A63 A(16,15,20) 120.3985 calculate D2E/DX2 analytically ! ! A64 A(17,15,20) 106.9843 calculate D2E/DX2 analytically ! ! A65 A(2,17,15) 107.4419 calculate D2E/DX2 analytically ! ! A66 A(9,17,14) 49.4107 calculate D2E/DX2 analytically ! ! A67 A(9,17,15) 89.8561 calculate D2E/DX2 analytically ! ! A68 A(9,17,19) 131.0197 calculate D2E/DX2 analytically ! ! A69 A(14,17,15) 132.6973 calculate D2E/DX2 analytically ! ! A70 A(14,17,18) 74.6113 calculate D2E/DX2 analytically ! ! A71 A(14,17,19) 89.6461 calculate D2E/DX2 analytically ! ! A72 A(15,17,18) 125.9894 calculate D2E/DX2 analytically ! ! A73 A(15,17,19) 106.987 calculate D2E/DX2 analytically ! ! A74 A(18,17,19) 120.4333 calculate D2E/DX2 analytically ! ! A75 A(2,19,6) 47.67 calculate D2E/DX2 analytically ! ! A76 A(2,19,21) 118.0701 calculate D2E/DX2 analytically ! ! A77 A(2,19,22) 105.6852 calculate D2E/DX2 analytically ! ! A78 A(6,19,17) 92.303 calculate D2E/DX2 analytically ! ! A79 A(17,19,21) 109.0543 calculate D2E/DX2 analytically ! ! A80 A(17,19,22) 134.8422 calculate D2E/DX2 analytically ! ! A81 A(21,19,22) 116.1031 calculate D2E/DX2 analytically ! ! A82 A(3,20,8) 47.7003 calculate D2E/DX2 analytically ! ! A83 A(3,20,21) 118.0451 calculate D2E/DX2 analytically ! ! A84 A(3,20,23) 105.7198 calculate D2E/DX2 analytically ! ! A85 A(8,20,15) 92.2941 calculate D2E/DX2 analytically ! ! A86 A(15,20,21) 109.0534 calculate D2E/DX2 analytically ! ! A87 A(15,20,23) 134.8369 calculate D2E/DX2 analytically ! ! A88 A(21,20,23) 116.1093 calculate D2E/DX2 analytically ! ! A89 A(6,21,8) 49.0406 calculate D2E/DX2 analytically ! ! A90 A(6,21,20) 100.9293 calculate D2E/DX2 analytically ! ! A91 A(8,21,19) 100.8953 calculate D2E/DX2 analytically ! ! A92 A(19,21,20) 107.9099 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -32.9062 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 169.3552 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 65.9157 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,18) 71.053 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,19) 89.7259 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,9) 87.7857 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,14) -69.9528 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,17) -173.3924 calculate D2E/DX2 analytically ! ! D9 D(5,1,2,18) -168.255 calculate D2E/DX2 analytically ! ! D10 D(5,1,2,19) -149.5821 calculate D2E/DX2 analytically ! ! D11 D(6,1,2,9) -156.8858 calculate D2E/DX2 analytically ! ! D12 D(6,1,2,14) 45.3756 calculate D2E/DX2 analytically ! ! D13 D(6,1,2,17) -58.0639 calculate D2E/DX2 analytically ! ! D14 D(6,1,2,18) -52.9266 calculate D2E/DX2 analytically ! ! D15 D(6,1,2,19) -34.2537 calculate D2E/DX2 analytically ! ! D16 D(2,1,4,3) 0.0271 calculate D2E/DX2 analytically ! ! D17 D(2,1,4,7) 119.6562 calculate D2E/DX2 analytically ! ! D18 D(2,1,4,8) -124.1105 calculate D2E/DX2 analytically ! ! D19 D(5,1,4,3) -119.6115 calculate D2E/DX2 analytically ! ! D20 D(5,1,4,7) 0.0176 calculate D2E/DX2 analytically ! ! D21 D(5,1,4,8) 116.2509 calculate D2E/DX2 analytically ! ! D22 D(6,1,4,3) 124.1397 calculate D2E/DX2 analytically ! ! D23 D(6,1,4,7) -116.2312 calculate D2E/DX2 analytically ! ! D24 D(6,1,4,8) 0.0021 calculate D2E/DX2 analytically ! ! D25 D(2,1,6,19) 42.4814 calculate D2E/DX2 analytically ! ! D26 D(2,1,6,21) 74.5682 calculate D2E/DX2 analytically ! ! D27 D(2,1,6,22) 21.0266 calculate D2E/DX2 analytically ! ! D28 D(4,1,6,19) -83.491 calculate D2E/DX2 analytically ! ! D29 D(4,1,6,21) -51.4042 calculate D2E/DX2 analytically ! ! D30 D(4,1,6,22) -104.9458 calculate D2E/DX2 analytically ! ! D31 D(5,1,6,19) 158.4588 calculate D2E/DX2 analytically ! ! D32 D(5,1,6,21) -169.4544 calculate D2E/DX2 analytically ! ! D33 D(5,1,6,22) 137.004 calculate D2E/DX2 analytically ! ! D34 D(1,2,9,10) -155.332 calculate D2E/DX2 analytically ! ! D35 D(1,2,9,11) 34.3619 calculate D2E/DX2 analytically ! ! D36 D(14,2,9,10) 1.3599 calculate D2E/DX2 analytically ! ! D37 D(14,2,9,11) -168.9462 calculate D2E/DX2 analytically ! ! D38 D(19,2,9,10) 107.4917 calculate D2E/DX2 analytically ! ! D39 D(19,2,9,11) -62.8144 calculate D2E/DX2 analytically ! ! D40 D(1,2,17,15) -61.3761 calculate D2E/DX2 analytically ! ! D41 D(1,2,19,6) 19.3639 calculate D2E/DX2 analytically ! ! D42 D(1,2,19,21) -38.2949 calculate D2E/DX2 analytically ! ! D43 D(1,2,19,22) 93.5933 calculate D2E/DX2 analytically ! ! D44 D(9,2,19,6) 138.1296 calculate D2E/DX2 analytically ! ! D45 D(9,2,19,21) 80.4708 calculate D2E/DX2 analytically ! ! D46 D(9,2,19,22) -147.6411 calculate D2E/DX2 analytically ! ! D47 D(14,2,19,6) -98.0051 calculate D2E/DX2 analytically ! ! D48 D(14,2,19,21) -155.664 calculate D2E/DX2 analytically ! ! D49 D(14,2,19,22) -23.7758 calculate D2E/DX2 analytically ! ! D50 D(18,2,19,6) 179.6529 calculate D2E/DX2 analytically ! ! D51 D(18,2,19,21) 121.994 calculate D2E/DX2 analytically ! ! D52 D(18,2,19,22) -106.1178 calculate D2E/DX2 analytically ! ! D53 D(11,3,4,1) 32.8683 calculate D2E/DX2 analytically ! ! D54 D(11,3,4,7) -87.8207 calculate D2E/DX2 analytically ! ! D55 D(11,3,4,8) 156.8444 calculate D2E/DX2 analytically ! ! D56 D(13,3,4,1) -169.44 calculate D2E/DX2 analytically ! ! D57 D(13,3,4,7) 69.871 calculate D2E/DX2 analytically ! ! D58 D(13,3,4,8) -45.464 calculate D2E/DX2 analytically ! ! D59 D(15,3,4,1) -66.0009 calculate D2E/DX2 analytically ! ! D60 D(15,3,4,7) 173.3101 calculate D2E/DX2 analytically ! ! D61 D(15,3,4,8) 57.9751 calculate D2E/DX2 analytically ! ! D62 D(16,3,4,1) -71.1451 calculate D2E/DX2 analytically ! ! D63 D(16,3,4,7) 168.1659 calculate D2E/DX2 analytically ! ! D64 D(16,3,4,8) 52.8309 calculate D2E/DX2 analytically ! ! D65 D(20,3,4,1) -89.8233 calculate D2E/DX2 analytically ! ! D66 D(20,3,4,7) 149.4877 calculate D2E/DX2 analytically ! ! D67 D(20,3,4,8) 34.1528 calculate D2E/DX2 analytically ! ! D68 D(4,3,11,9) -34.374 calculate D2E/DX2 analytically ! ! D69 D(4,3,11,12) 155.3208 calculate D2E/DX2 analytically ! ! D70 D(13,3,11,9) 168.978 calculate D2E/DX2 analytically ! ! D71 D(13,3,11,12) -1.3271 calculate D2E/DX2 analytically ! ! D72 D(20,3,11,9) 62.8466 calculate D2E/DX2 analytically ! ! D73 D(20,3,11,12) -107.4585 calculate D2E/DX2 analytically ! ! D74 D(4,3,15,17) 61.3654 calculate D2E/DX2 analytically ! ! D75 D(4,3,20,8) -19.306 calculate D2E/DX2 analytically ! ! D76 D(4,3,20,21) 38.2829 calculate D2E/DX2 analytically ! ! D77 D(4,3,20,23) -93.6262 calculate D2E/DX2 analytically ! ! D78 D(11,3,20,8) -138.0819 calculate D2E/DX2 analytically ! ! D79 D(11,3,20,21) -80.4931 calculate D2E/DX2 analytically ! ! D80 D(11,3,20,23) 147.5979 calculate D2E/DX2 analytically ! ! D81 D(13,3,20,8) 98.0698 calculate D2E/DX2 analytically ! ! D82 D(13,3,20,21) 155.6587 calculate D2E/DX2 analytically ! ! D83 D(13,3,20,23) 23.7496 calculate D2E/DX2 analytically ! ! D84 D(16,3,20,8) -179.596 calculate D2E/DX2 analytically ! ! D85 D(16,3,20,21) -122.0071 calculate D2E/DX2 analytically ! ! D86 D(16,3,20,23) 106.0838 calculate D2E/DX2 analytically ! ! D87 D(1,4,8,20) 83.6236 calculate D2E/DX2 analytically ! ! D88 D(1,4,8,21) 51.5058 calculate D2E/DX2 analytically ! ! D89 D(1,4,8,23) 105.119 calculate D2E/DX2 analytically ! ! D90 D(3,4,8,20) -42.3567 calculate D2E/DX2 analytically ! ! D91 D(3,4,8,21) -74.4745 calculate D2E/DX2 analytically ! ! D92 D(3,4,8,23) -20.8613 calculate D2E/DX2 analytically ! ! D93 D(7,4,8,20) -158.3369 calculate D2E/DX2 analytically ! ! D94 D(7,4,8,21) 169.5454 calculate D2E/DX2 analytically ! ! D95 D(7,4,8,23) -136.8415 calculate D2E/DX2 analytically ! ! D96 D(1,6,19,2) -26.8123 calculate D2E/DX2 analytically ! ! D97 D(1,6,19,17) -4.0494 calculate D2E/DX2 analytically ! ! D98 D(1,6,21,8) 53.8493 calculate D2E/DX2 analytically ! ! D99 D(1,6,21,20) 18.6261 calculate D2E/DX2 analytically ! ! D100 D(22,6,21,8) 172.7215 calculate D2E/DX2 analytically ! ! D101 D(22,6,21,20) 137.4983 calculate D2E/DX2 analytically ! ! D102 D(4,8,20,3) 26.7353 calculate D2E/DX2 analytically ! ! D103 D(4,8,20,15) 3.9374 calculate D2E/DX2 analytically ! ! D104 D(4,8,21,6) -53.8977 calculate D2E/DX2 analytically ! ! D105 D(4,8,21,19) -18.7169 calculate D2E/DX2 analytically ! ! D106 D(23,8,21,6) -172.6784 calculate D2E/DX2 analytically ! ! D107 D(23,8,21,19) -137.4976 calculate D2E/DX2 analytically ! ! D108 D(2,9,11,3) 0.0197 calculate D2E/DX2 analytically ! ! D109 D(2,9,11,12) 170.3621 calculate D2E/DX2 analytically ! ! D110 D(2,9,11,15) 50.0275 calculate D2E/DX2 analytically ! ! D111 D(2,9,11,16) 69.5629 calculate D2E/DX2 analytically ! ! D112 D(10,9,11,3) -170.324 calculate D2E/DX2 analytically ! ! D113 D(10,9,11,12) 0.0184 calculate D2E/DX2 analytically ! ! D114 D(10,9,11,15) -120.3162 calculate D2E/DX2 analytically ! ! D115 D(10,9,11,16) -100.7809 calculate D2E/DX2 analytically ! ! D116 D(17,9,11,3) -50.0074 calculate D2E/DX2 analytically ! ! D117 D(17,9,11,12) 120.335 calculate D2E/DX2 analytically ! ! D118 D(17,9,11,15) 0.0003 calculate D2E/DX2 analytically ! ! D119 D(17,9,11,16) 19.5357 calculate D2E/DX2 analytically ! ! D120 D(18,9,11,3) -69.5349 calculate D2E/DX2 analytically ! ! D121 D(18,9,11,12) 100.8075 calculate D2E/DX2 analytically ! ! D122 D(18,9,11,15) -19.5271 calculate D2E/DX2 analytically ! ! D123 D(18,9,11,16) 0.0083 calculate D2E/DX2 analytically ! ! D124 D(10,9,17,14) -82.23 calculate D2E/DX2 analytically ! ! D125 D(10,9,17,15) 124.2441 calculate D2E/DX2 analytically ! ! D126 D(10,9,17,19) -123.1097 calculate D2E/DX2 analytically ! ! D127 D(11,9,17,14) 153.5253 calculate D2E/DX2 analytically ! ! D128 D(11,9,17,15) -0.0006 calculate D2E/DX2 analytically ! ! D129 D(11,9,17,19) 112.6456 calculate D2E/DX2 analytically ! ! D130 D(17,9,18,2) 59.1909 calculate D2E/DX2 analytically ! ! D131 D(9,11,15,13) -153.5255 calculate D2E/DX2 analytically ! ! D132 D(9,11,15,17) -0.0006 calculate D2E/DX2 analytically ! ! D133 D(9,11,15,20) -112.6481 calculate D2E/DX2 analytically ! ! D134 D(12,11,15,13) 82.2068 calculate D2E/DX2 analytically ! ! D135 D(12,11,15,17) -124.2684 calculate D2E/DX2 analytically ! ! D136 D(12,11,15,20) 123.0842 calculate D2E/DX2 analytically ! ! D137 D(15,11,16,3) -59.1437 calculate D2E/DX2 analytically ! ! D138 D(3,15,17,2) 0.0121 calculate D2E/DX2 analytically ! ! D139 D(3,15,17,9) 27.0766 calculate D2E/DX2 analytically ! ! D140 D(3,15,17,14) -0.3505 calculate D2E/DX2 analytically ! ! D141 D(3,15,17,18) 102.5855 calculate D2E/DX2 analytically ! ! D142 D(3,15,17,19) -106.1979 calculate D2E/DX2 analytically ! ! D143 D(11,15,17,2) -27.0642 calculate D2E/DX2 analytically ! ! D144 D(11,15,17,9) 0.0003 calculate D2E/DX2 analytically ! ! D145 D(11,15,17,14) -27.4268 calculate D2E/DX2 analytically ! ! D146 D(11,15,17,18) 75.5092 calculate D2E/DX2 analytically ! ! D147 D(11,15,17,19) -133.2742 calculate D2E/DX2 analytically ! ! D148 D(13,15,17,2) 0.3771 calculate D2E/DX2 analytically ! ! D149 D(13,15,17,9) 27.4416 calculate D2E/DX2 analytically ! ! D150 D(13,15,17,14) 0.0145 calculate D2E/DX2 analytically ! ! D151 D(13,15,17,18) 102.9505 calculate D2E/DX2 analytically ! ! D152 D(13,15,17,19) -105.8329 calculate D2E/DX2 analytically ! ! D153 D(16,15,17,2) -102.6582 calculate D2E/DX2 analytically ! ! D154 D(16,15,17,9) -75.5937 calculate D2E/DX2 analytically ! ! D155 D(16,15,17,14) -103.0208 calculate D2E/DX2 analytically ! ! D156 D(16,15,17,18) -0.0848 calculate D2E/DX2 analytically ! ! D157 D(16,15,17,19) 151.1318 calculate D2E/DX2 analytically ! ! D158 D(20,15,17,2) 106.2279 calculate D2E/DX2 analytically ! ! D159 D(20,15,17,9) 133.2924 calculate D2E/DX2 analytically ! ! D160 D(20,15,17,14) 105.8653 calculate D2E/DX2 analytically ! ! D161 D(20,15,17,18) -151.1987 calculate D2E/DX2 analytically ! ! D162 D(20,15,17,19) 0.0179 calculate D2E/DX2 analytically ! ! D163 D(11,15,20,8) 15.7885 calculate D2E/DX2 analytically ! ! D164 D(11,15,20,21) 104.5512 calculate D2E/DX2 analytically ! ! D165 D(11,15,20,23) -75.679 calculate D2E/DX2 analytically ! ! D166 D(13,15,20,8) 45.5977 calculate D2E/DX2 analytically ! ! D167 D(13,15,20,21) 134.3604 calculate D2E/DX2 analytically ! ! D168 D(13,15,20,23) -45.8698 calculate D2E/DX2 analytically ! ! D169 D(16,15,20,8) 117.5296 calculate D2E/DX2 analytically ! ! D170 D(16,15,20,21) -153.7077 calculate D2E/DX2 analytically ! ! D171 D(16,15,20,23) 26.0621 calculate D2E/DX2 analytically ! ! D172 D(17,15,20,8) -89.4203 calculate D2E/DX2 analytically ! ! D173 D(17,15,20,21) -0.6575 calculate D2E/DX2 analytically ! ! D174 D(17,15,20,23) 179.1123 calculate D2E/DX2 analytically ! ! D175 D(9,17,19,6) -15.728 calculate D2E/DX2 analytically ! ! D176 D(9,17,19,21) -104.5767 calculate D2E/DX2 analytically ! ! D177 D(9,17,19,22) 75.6426 calculate D2E/DX2 analytically ! ! D178 D(14,17,19,6) -45.5305 calculate D2E/DX2 analytically ! ! D179 D(14,17,19,21) -134.3792 calculate D2E/DX2 analytically ! ! D180 D(14,17,19,22) 45.8401 calculate D2E/DX2 analytically ! ! D181 D(15,17,19,6) 89.4759 calculate D2E/DX2 analytically ! ! D182 D(15,17,19,21) 0.6273 calculate D2E/DX2 analytically ! ! D183 D(15,17,19,22) -179.1534 calculate D2E/DX2 analytically ! ! D184 D(18,17,19,6) -117.3865 calculate D2E/DX2 analytically ! ! D185 D(18,17,19,21) 153.7648 calculate D2E/DX2 analytically ! ! D186 D(18,17,19,22) -26.0159 calculate D2E/DX2 analytically ! ! D187 D(2,19,21,8) 8.8975 calculate D2E/DX2 analytically ! ! D188 D(2,19,21,20) -54.164 calculate D2E/DX2 analytically ! ! D189 D(17,19,21,8) 62.0229 calculate D2E/DX2 analytically ! ! D190 D(17,19,21,20) -1.0386 calculate D2E/DX2 analytically ! ! D191 D(22,19,21,8) -118.1502 calculate D2E/DX2 analytically ! ! D192 D(22,19,21,20) 178.7883 calculate D2E/DX2 analytically ! ! D193 D(3,20,21,6) -8.8675 calculate D2E/DX2 analytically ! ! D194 D(3,20,21,19) 54.1502 calculate D2E/DX2 analytically ! ! D195 D(15,20,21,6) -61.9679 calculate D2E/DX2 analytically ! ! D196 D(15,20,21,19) 1.0497 calculate D2E/DX2 analytically ! ! D197 D(23,20,21,6) 118.2139 calculate D2E/DX2 analytically ! ! D198 D(23,20,21,19) -178.7685 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 0.970544 0.760637 1.427249 2 6 0 1.349300 1.363454 0.118834 3 6 0 1.367714 -1.347479 0.106638 4 6 0 0.980523 -0.761537 1.420338 5 1 0 1.708320 1.131618 2.193016 6 1 0 -0.037218 1.137514 1.752540 7 1 0 1.722908 -1.129801 2.182972 8 1 0 -0.022346 -1.154139 1.742144 9 6 0 2.276360 0.716346 -0.697176 10 1 0 2.868680 1.279971 -1.432248 11 6 0 2.286020 -0.680389 -0.703321 12 1 0 2.886264 -1.229300 -1.443089 13 1 0 1.214857 -2.433963 0.001105 14 1 0 1.180777 2.448476 0.022808 15 6 0 -0.317774 -0.704274 -1.098790 16 1 0 0.032909 -1.340116 -1.915199 17 6 0 -0.328020 0.705759 -1.092647 18 1 0 0.014482 1.353825 -1.902819 19 6 0 -1.451227 1.128539 -0.212786 20 6 0 -1.435020 -1.150943 -0.223003 21 8 0 -2.086674 -0.018162 0.305379 22 8 0 -1.915783 2.202705 0.133674 23 8 0 -1.884349 -2.234743 0.113390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489562 0.000000 3 C 2.519109 2.711022 0.000000 4 C 1.522222 2.519026 1.489648 0.000000 5 H 1.126206 2.117752 3.258053 2.170427 0.000000 6 H 1.124025 2.154640 3.295149 2.180033 1.800265 7 H 2.170466 3.258308 2.117713 1.126217 2.261488 8 H 2.179760 3.294666 2.155117 1.124030 2.902271 9 C 2.494053 1.394296 2.393977 2.889152 2.974615 10 H 3.471218 2.172864 3.394784 3.983734 3.809328 11 C 2.889007 2.393883 1.394391 2.494160 3.464949 12 H 3.983551 3.394737 2.172928 3.471292 4.492521 13 H 3.506999 3.801619 1.102248 2.205934 4.214421 14 H 2.205778 1.102223 3.801480 3.506761 2.592725 15 C 3.191646 2.921856 2.169710 2.834584 4.279199 16 H 4.057620 3.630353 2.422722 3.515471 5.078770 17 C 2.835340 2.171094 2.920545 3.190664 3.888909 18 H 3.515008 2.422584 3.628526 4.056028 4.437829 19 C 2.947887 2.829860 3.765518 3.486099 3.971225 20 C 3.487722 3.767158 2.828888 2.947381 4.574693 21 O 3.348387 3.708042 3.706666 3.347153 4.391713 22 O 3.476173 3.371251 4.835896 4.339450 4.303747 23 O 4.341536 4.837720 3.370934 3.476484 5.344576 6 7 8 9 10 6 H 0.000000 7 H 2.902418 0.000000 8 H 2.291724 1.800232 0.000000 9 C 3.395752 3.465519 3.838365 0.000000 10 H 4.313630 4.493285 4.935553 1.099475 0.000000 11 C 3.838417 2.974853 3.396070 1.396782 2.171137 12 H 4.935645 3.809412 4.314090 2.171154 2.509356 13 H 4.170211 2.592200 2.489948 3.396885 4.310792 14 H 2.488796 4.214770 4.169228 2.172315 2.516268 15 C 3.406021 3.887856 2.891464 2.984793 3.768542 16 H 4.426722 4.437943 3.662485 3.278062 3.890976 17 C 2.892415 4.278466 3.404217 2.634256 3.265568 18 H 3.662118 5.077481 4.424590 2.641221 2.893672 19 C 2.421158 4.573280 3.327772 3.781460 4.491282 20 C 3.330714 3.970097 2.420219 4.181621 5.088560 21 O 2.762269 4.390218 2.759744 4.536594 5.409253 22 O 2.698957 5.342780 4.176205 4.524781 5.118069 23 O 4.179810 4.303065 2.699555 5.165021 6.110113 11 12 13 14 15 11 C 0.000000 12 H 1.099479 0.000000 13 H 2.172240 2.516050 0.000000 14 H 3.396854 4.310868 4.882606 0.000000 15 C 2.633763 3.264974 2.559405 3.666534 0.000000 16 H 2.642044 2.894271 2.503143 4.407596 1.092610 17 C 2.984323 3.768141 3.665326 2.560814 1.410084 18 H 3.276691 3.889862 4.406037 2.503307 2.234419 19 C 4.180892 5.087915 4.454792 2.953842 2.330005 20 C 3.781304 4.490907 2.952662 4.456303 1.488205 21 O 4.536129 5.408707 4.102290 4.103704 2.360392 22 O 5.164101 6.109378 5.596175 3.108276 3.538803 23 O 4.524931 5.117840 3.107632 5.597834 2.503172 16 17 18 19 20 16 H 0.000000 17 C 2.234383 0.000000 18 H 2.694033 1.092555 0.000000 19 C 3.345912 1.488117 2.248393 0.000000 20 C 2.248138 2.330037 3.346148 2.279563 0.000000 21 O 3.342329 2.360382 3.342655 1.409685 1.409623 22 O 4.532865 2.503138 2.931522 1.220524 3.406657 23 O 2.931110 3.538818 4.533043 3.406706 1.220523 21 22 23 21 O 0.000000 22 O 2.234040 0.000000 23 O 2.234061 4.437606 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 -0.969832 -0.761334 1.439066 2 6 0 -1.372423 -1.354878 0.133532 3 6 0 -1.369432 1.356143 0.134260 4 6 0 -0.967793 0.760886 1.439407 5 1 0 -1.699287 -1.130140 2.213803 6 1 0 0.039536 -1.147704 1.747819 7 1 0 -1.696018 1.131346 2.214529 8 1 0 0.042758 1.144018 1.748339 9 6 0 -2.306109 -0.696578 -0.665802 10 1 0 -2.913558 -1.251988 -1.394754 11 6 0 -2.304738 0.700203 -0.665285 12 1 0 -2.911322 1.257367 -1.393624 13 1 0 -1.209486 2.441879 0.031575 14 1 0 -1.213963 -2.440724 0.029987 15 6 0 0.293117 0.705430 -1.098682 16 1 0 -0.064366 1.347918 -1.906897 17 6 0 0.292226 -0.704653 -1.099270 18 1 0 -0.067207 -1.346113 -1.907362 19 6 0 1.424749 -1.140488 -0.237915 20 6 0 1.426541 1.139075 -0.237254 21 8 0 2.076796 -0.001329 0.276247 22 8 0 1.885744 -2.219932 0.096695 23 8 0 1.889344 2.217672 0.097586 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198720 0.8803982 0.6751995 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 470.5195740043 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\df910\Chem labs\Year 3\Computational\Bearpark\Diels-Alder\Malaeic\nummer 1\DIELS_ALDER_2_MAL_am1_HF_FREEZE_early.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) = -0.504183483841E-01 A.U. after 2 cycles Convg = 0.1866D-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=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.56D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.45D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.02D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.36D-05 Max=1.49D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.10D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.79D-07 Max=1.60D-06 LinEq1: Iter= 9 NonCon= 9 RMS=4.79D-08 Max=5.27D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.52D-09 Max=1.07D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.50D-09 Max=1.21D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.95 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 -- -1.55549 -1.45676 -1.44455 -1.36911 -1.23242 Alpha occ. eigenvalues -- -1.19007 -1.18116 -0.97163 -0.89239 -0.86947 Alpha occ. eigenvalues -- -0.83224 -0.81029 -0.67970 -0.66420 -0.65431 Alpha occ. eigenvalues -- -0.64683 -0.63203 -0.59046 -0.58342 -0.57031 Alpha occ. eigenvalues -- -0.55527 -0.54826 -0.54273 -0.52987 -0.52328 Alpha occ. eigenvalues -- -0.48019 -0.46967 -0.45544 -0.45528 -0.44546 Alpha occ. eigenvalues -- -0.43243 -0.42543 -0.36667 -0.34273 Alpha virt. eigenvalues -- -0.04044 -0.02014 0.03387 0.05261 0.06308 Alpha virt. eigenvalues -- 0.06704 0.09316 0.10608 0.11564 0.11886 Alpha virt. eigenvalues -- 0.12345 0.12754 0.13248 0.13833 0.14306 Alpha virt. eigenvalues -- 0.14673 0.14739 0.15451 0.15532 0.15769 Alpha virt. eigenvalues -- 0.15895 0.16386 0.17566 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19533 0.22628 0.22980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151500 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080603 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080739 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151464 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.897130 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892509 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 C 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 O 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 0.897148 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892517 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.149100 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859924 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.148944 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859927 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 C 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861901 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861887 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.204933 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829414 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205462 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829343 19 C 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 C 3.677274 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677346 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264490 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263239 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263207 Mulliken atomic charges: 1 1 C -0.151500 2 C -0.080603 3 C -0.080739 4 C -0.151464 5 H 0.102870 6 H 0.107491 7 H 0.102852 8 H 0.107483 9 C -0.149100 10 H 0.140076 11 C -0.148944 12 H 0.140073 13 H 0.138099 14 H 0.138113 15 C -0.204933 16 H 0.170586 17 C -0.205462 18 H 0.170657 19 C 0.322726 20 C 0.322654 21 O -0.264490 22 O -0.263239 23 O -0.263207 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058862 2 C 0.057510 3 C 0.057360 4 C 0.058871 9 C -0.009024 11 C -0.008871 15 C -0.034347 17 C -0.034805 19 C 0.322726 20 C 0.322654 21 O -0.264490 22 O -0.263239 23 O -0.263207 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.063328 2 C -0.118428 3 C -0.119857 4 C -0.063083 5 H 0.058118 6 H 0.057125 7 H 0.058073 8 H 0.057100 9 C -0.157822 10 H 0.140626 11 C -0.156979 12 H 0.140626 13 H 0.098453 14 H 0.098321 15 C -0.135171 16 H 0.094319 17 C -0.137096 18 H 0.094489 19 C 1.155705 20 C 1.155077 21 O -0.819625 22 O -0.718365 23 O -0.718299 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.051915 2 C -0.020106 3 C -0.021403 4 C 0.052090 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.017196 10 H 0.000000 11 C -0.016354 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.040852 16 H 0.000000 17 C -0.042607 18 H 0.000000 19 C 1.155705 20 C 1.155077 21 O -0.819625 22 O -0.718365 23 O -0.718299 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2752 Y= 0.0043 Z= -1.7750 Tot= 5.5658 N-N= 4.705195740043D+02 E-N=-8.431911462938D+02 KE=-4.714973119313D+01 Exact polarizability: 112.805 0.009 122.762 7.089 -0.006 70.287 Approx polarizability: 87.583 0.013 117.878 8.143 -0.002 51.686 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 --- -811.9819 -2.8105 -1.3315 -0.0046 0.2785 0.4371 Low frequencies --- 1.3161 60.9061 123.5978 ****** 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 -- -811.9819 60.9056 123.5977 Red. masses -- 7.0441 4.4969 7.1579 Frc consts -- 2.7363 0.0098 0.0644 IR Inten -- 96.8671 0.5502 0.0429 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.05 0.04 0.00 2 6 0.32 0.07 -0.15 0.09 0.04 0.12 -0.15 0.06 0.03 3 6 0.32 -0.07 -0.16 -0.09 0.04 -0.12 0.15 0.06 -0.03 4 6 0.00 0.00 0.00 -0.09 0.18 -0.05 0.05 0.04 0.00 5 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 6 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 7 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 8 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 9 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 10 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 11 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 12 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 13 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 14 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 15 6 -0.25 0.13 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 16 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 17 6 -0.25 -0.12 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 18 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 19 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 20 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 21 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 22 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11 23 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 4 5 6 A A A Frequencies -- 138.6198 167.4331 218.6265 Red. masses -- 8.3255 14.4024 4.3440 Frc consts -- 0.0943 0.2379 0.1223 IR Inten -- 4.1657 0.3632 0.2098 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 -0.04 0.10 0.00 -0.01 0.14 0.04 -0.10 2 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.19 0.11 -0.15 3 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.19 0.11 0.15 4 6 0.24 0.00 -0.04 0.10 0.00 -0.01 -0.14 0.04 0.10 5 1 0.26 0.01 -0.02 0.10 0.00 0.00 0.25 -0.19 -0.11 6 1 0.24 -0.01 -0.05 0.10 0.00 0.00 0.22 0.20 -0.17 7 1 0.26 -0.01 -0.02 0.10 0.00 0.00 -0.25 -0.19 0.11 8 1 0.24 0.01 -0.05 0.10 0.00 0.00 -0.22 0.20 0.16 9 6 0.10 0.00 0.06 0.05 0.00 0.03 0.08 0.09 -0.06 10 1 0.04 0.00 0.10 0.03 0.00 0.05 0.12 0.09 -0.09 11 6 0.10 0.00 0.06 0.05 0.00 0.03 -0.08 0.09 0.06 12 1 0.04 0.00 0.10 0.03 0.00 0.05 -0.12 0.09 0.10 13 1 0.18 0.00 -0.04 0.08 0.00 -0.01 -0.16 0.10 0.16 14 1 0.18 0.00 -0.04 0.08 0.00 -0.01 0.16 0.10 -0.16 15 6 0.03 0.00 -0.20 0.01 0.00 -0.08 -0.01 -0.09 0.00 16 1 0.04 0.01 -0.20 0.05 0.00 -0.10 -0.14 -0.09 0.07 17 6 0.03 0.00 -0.20 0.01 0.00 -0.08 0.01 -0.09 0.00 18 1 0.04 -0.01 -0.20 0.05 0.00 -0.10 0.14 -0.09 -0.07 19 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 0.04 -0.06 0.03 20 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 -0.04 -0.06 -0.03 21 8 -0.14 0.00 0.01 -0.52 0.00 0.59 0.00 -0.04 0.00 22 8 -0.29 -0.01 0.19 0.15 0.00 -0.29 0.04 -0.05 0.08 23 8 -0.29 0.01 0.19 0.15 0.00 -0.29 -0.04 -0.05 -0.08 7 8 9 A A A Frequencies -- 234.2995 256.4774 358.8773 Red. masses -- 3.8298 1.9237 3.0061 Frc consts -- 0.1239 0.0746 0.2281 IR Inten -- 3.3096 0.1400 2.8857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.16 0.13 -0.04 -0.03 -0.14 0.00 0.05 2 6 0.07 0.00 0.10 -0.09 -0.03 0.04 0.10 0.03 -0.04 3 6 0.07 0.00 0.10 0.09 -0.03 -0.04 0.10 -0.03 -0.04 4 6 -0.12 0.00 0.16 -0.13 -0.04 0.03 -0.14 0.00 0.05 5 1 -0.23 -0.01 0.05 0.40 -0.20 0.14 -0.33 -0.01 -0.12 6 1 -0.16 0.01 0.27 0.27 0.11 -0.28 -0.20 0.00 0.24 7 1 -0.23 0.01 0.05 -0.40 -0.20 -0.14 -0.33 0.01 -0.12 8 1 -0.15 -0.01 0.26 -0.27 0.11 0.29 -0.20 0.00 0.24 9 6 0.22 0.00 -0.08 -0.07 0.02 0.05 -0.08 0.00 0.12 10 1 0.39 0.00 -0.22 -0.16 0.03 0.12 -0.21 0.00 0.24 11 6 0.22 0.00 -0.08 0.07 0.02 -0.06 -0.08 0.00 0.12 12 1 0.38 0.00 -0.22 0.17 0.03 -0.13 -0.21 0.01 0.24 13 1 0.09 0.00 0.13 0.15 -0.03 -0.02 0.23 -0.06 -0.12 14 1 0.09 0.00 0.13 -0.15 -0.03 0.02 0.23 0.06 -0.12 15 6 -0.04 0.00 -0.02 -0.01 0.02 0.01 0.09 0.00 -0.14 16 1 -0.04 0.00 -0.02 0.04 0.01 -0.01 0.08 0.01 -0.12 17 6 -0.04 0.00 -0.02 0.00 0.02 -0.01 0.09 0.00 -0.14 18 1 -0.04 0.00 -0.03 -0.04 0.01 0.01 0.08 -0.01 -0.12 19 6 -0.04 0.00 -0.04 0.00 0.01 -0.01 0.04 0.00 -0.06 20 6 -0.04 0.00 -0.04 0.00 0.01 0.01 0.04 0.00 -0.06 21 8 -0.02 0.00 -0.06 0.00 0.01 0.00 -0.02 0.00 0.01 22 8 -0.06 -0.02 -0.07 -0.03 0.02 0.02 0.03 0.02 0.03 23 8 -0.06 0.02 -0.07 0.03 0.02 -0.02 0.03 -0.02 0.03 10 11 12 A A A Frequencies -- 390.6306 446.4511 500.7342 Red. masses -- 10.9741 7.0672 2.1244 Frc consts -- 0.9866 0.8299 0.3138 IR Inten -- 19.5590 0.0273 0.0490 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 0.05 -0.07 0.00 -0.02 0.00 -0.02 2 6 0.04 0.01 -0.05 0.10 0.01 -0.05 0.08 0.03 -0.07 3 6 0.04 -0.01 -0.05 -0.10 0.01 0.05 -0.08 0.03 0.07 4 6 -0.03 0.00 -0.02 -0.05 -0.07 0.00 0.02 0.00 0.02 5 1 -0.10 0.01 -0.08 0.04 -0.13 -0.04 -0.17 0.01 -0.16 6 1 -0.06 -0.01 0.05 0.05 -0.03 0.05 -0.08 -0.04 0.11 7 1 -0.10 -0.01 -0.08 -0.04 -0.13 0.04 0.17 0.01 0.16 8 1 -0.06 0.01 0.05 -0.05 -0.03 -0.05 0.08 -0.04 -0.11 9 6 -0.06 0.00 0.06 -0.04 0.00 0.06 -0.13 -0.02 0.13 10 1 -0.15 0.00 0.14 -0.14 -0.04 0.18 -0.42 -0.06 0.40 11 6 -0.06 0.00 0.06 0.04 0.00 -0.06 0.13 -0.02 -0.13 12 1 -0.15 0.00 0.14 0.14 -0.04 -0.18 0.42 -0.06 -0.40 13 1 0.12 -0.03 -0.10 -0.02 -0.01 0.05 -0.10 0.03 0.08 14 1 0.12 0.03 -0.10 0.02 -0.01 -0.05 0.10 0.03 -0.08 15 6 0.16 -0.02 0.10 0.21 -0.02 -0.29 0.00 0.01 0.04 16 1 0.20 0.02 0.12 0.10 -0.17 -0.34 -0.02 0.07 0.09 17 6 0.16 0.02 0.10 -0.21 -0.02 0.29 0.00 0.01 -0.04 18 1 0.20 -0.02 0.12 -0.10 -0.17 0.34 0.02 0.07 -0.09 19 6 0.13 0.01 0.12 -0.14 0.07 0.26 0.01 -0.02 -0.04 20 6 0.13 -0.01 0.12 0.14 0.07 -0.26 -0.01 -0.02 0.04 21 8 0.24 0.00 0.16 0.00 0.06 0.00 0.00 -0.02 0.00 22 8 -0.30 -0.28 -0.25 -0.03 -0.01 -0.15 0.02 0.01 0.03 23 8 -0.30 0.28 -0.25 0.03 -0.01 0.15 -0.02 0.01 -0.03 13 14 15 A A A Frequencies -- 555.0028 581.8338 601.5405 Red. masses -- 6.2323 5.5743 5.5619 Frc consts -- 1.1311 1.1118 1.1858 IR Inten -- 17.4967 0.4750 1.3443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.05 -0.05 0.21 -0.21 0.05 0.03 0.18 2 6 -0.01 0.00 -0.03 -0.10 -0.07 -0.12 -0.03 0.31 0.04 3 6 0.01 -0.01 0.03 0.10 -0.07 0.12 -0.03 -0.31 0.04 4 6 0.02 0.05 0.05 0.05 0.21 0.21 0.05 -0.03 0.18 5 1 -0.05 0.05 -0.07 0.00 0.14 -0.19 0.22 -0.13 0.24 6 1 -0.03 0.02 -0.04 -0.02 0.19 -0.32 0.12 -0.02 -0.08 7 1 0.05 0.05 0.08 -0.01 0.14 0.19 0.22 0.13 0.24 8 1 0.03 0.02 0.04 0.02 0.19 0.32 0.12 0.02 -0.08 9 6 -0.05 -0.02 0.00 -0.12 -0.18 -0.16 -0.14 0.02 -0.16 10 1 -0.16 0.00 0.08 -0.19 -0.03 -0.21 0.03 -0.19 -0.13 11 6 0.05 -0.02 0.00 0.12 -0.18 0.16 -0.14 -0.02 -0.16 12 1 0.16 0.00 -0.08 0.19 -0.03 0.21 0.03 0.19 -0.13 13 1 0.01 -0.01 -0.02 -0.01 -0.07 -0.10 -0.03 -0.30 0.06 14 1 -0.01 -0.01 0.02 0.01 -0.07 0.10 -0.03 0.30 0.06 15 6 -0.19 -0.14 -0.01 0.05 0.01 -0.02 0.04 0.01 -0.04 16 1 -0.35 -0.34 -0.10 0.04 0.03 0.00 0.03 0.00 -0.04 17 6 0.19 -0.14 0.01 -0.05 0.01 0.02 0.04 -0.01 -0.04 18 1 0.34 -0.34 0.10 -0.04 0.03 0.00 0.03 0.00 -0.04 19 6 0.23 0.13 0.06 -0.08 -0.01 0.03 0.09 0.00 -0.09 20 6 -0.23 0.13 -0.06 0.07 -0.01 -0.03 0.09 0.00 -0.09 21 8 0.00 0.20 0.00 0.00 -0.02 0.00 -0.02 0.00 0.07 22 8 -0.18 -0.10 -0.10 0.02 0.02 0.00 -0.02 -0.01 0.02 23 8 0.18 -0.10 0.10 -0.02 0.02 0.00 -0.02 0.01 0.02 16 17 18 A A A Frequencies -- 674.2084 698.1626 734.8403 Red. masses -- 6.7915 12.1787 6.0795 Frc consts -- 1.8189 3.4976 1.9342 IR Inten -- 9.2154 0.9180 4.8098 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.04 0.00 0.00 -0.01 0.01 0.00 0.01 2 6 -0.02 -0.13 0.02 0.01 -0.02 0.00 -0.04 0.00 0.02 3 6 -0.02 0.13 0.02 0.01 0.02 0.00 0.04 0.00 -0.02 4 6 -0.06 0.01 -0.04 0.00 0.00 -0.01 -0.01 0.00 -0.01 5 1 0.05 -0.02 0.04 -0.01 0.00 -0.01 0.04 0.00 0.04 6 1 0.02 0.09 -0.14 0.00 0.00 -0.01 0.01 0.01 0.01 7 1 0.05 0.02 0.04 -0.01 0.00 -0.01 -0.04 0.00 -0.04 8 1 0.02 -0.09 -0.14 0.00 0.00 -0.01 -0.01 0.01 -0.01 9 6 0.05 0.01 0.03 0.01 0.00 0.00 -0.01 0.00 0.01 10 1 -0.07 0.06 0.07 0.02 0.01 -0.01 -0.03 0.00 0.03 11 6 0.05 -0.01 0.03 0.01 0.00 0.00 0.01 0.00 -0.01 12 1 -0.07 -0.06 0.07 0.02 -0.01 -0.01 0.03 0.00 -0.03 13 1 -0.23 0.17 0.13 0.01 0.02 0.01 -0.12 0.04 0.10 14 1 -0.23 -0.17 0.13 0.01 -0.02 0.01 0.12 0.04 -0.10 15 6 -0.05 0.03 0.09 -0.11 -0.03 -0.05 -0.23 0.20 0.07 16 1 -0.29 -0.08 0.11 0.01 0.25 0.13 -0.41 0.22 0.16 17 6 -0.05 -0.03 0.09 -0.11 0.03 -0.05 0.23 0.20 -0.07 18 1 -0.29 0.08 0.11 0.01 -0.25 0.13 0.42 0.22 -0.16 19 6 0.27 -0.03 -0.32 0.06 0.39 -0.05 -0.09 -0.06 0.30 20 6 0.27 0.03 -0.32 0.06 -0.39 -0.05 0.09 -0.06 -0.30 21 8 -0.13 0.00 0.16 0.31 0.00 0.28 0.00 -0.03 0.00 22 8 -0.05 -0.05 0.08 -0.13 0.37 -0.07 0.09 -0.11 -0.02 23 8 -0.05 0.05 0.08 -0.13 -0.37 -0.07 -0.09 -0.11 0.02 19 20 21 A A A Frequencies -- 771.4628 802.3194 819.5208 Red. masses -- 5.8346 1.1453 1.2160 Frc consts -- 2.0459 0.4344 0.4812 IR Inten -- 7.5733 72.1297 0.4954 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 0.08 0.00 -0.02 2 6 -0.02 0.03 0.00 0.01 0.01 -0.01 -0.01 0.03 0.00 3 6 0.02 0.03 0.00 0.01 -0.01 -0.01 -0.01 -0.03 0.00 4 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 0.08 0.00 -0.02 5 1 0.05 -0.02 0.06 0.06 -0.04 0.03 -0.31 0.26 -0.24 6 1 0.01 -0.03 -0.10 0.03 0.05 -0.08 -0.15 -0.27 0.31 7 1 -0.05 -0.02 -0.06 0.06 0.04 0.03 -0.31 -0.26 -0.24 8 1 -0.01 -0.03 0.10 0.03 -0.05 -0.08 -0.15 0.27 0.31 9 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 -0.01 -0.01 -0.01 10 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 0.05 -0.02 -0.05 11 6 0.04 -0.03 0.02 -0.04 0.01 0.05 -0.01 0.01 -0.01 12 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 0.05 0.02 -0.05 13 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 -0.02 -0.03 0.01 14 1 0.19 0.06 -0.10 0.40 0.09 -0.26 -0.02 0.03 0.01 15 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 -0.01 -0.01 0.02 16 1 0.23 0.22 -0.34 -0.14 0.00 0.09 -0.22 0.04 0.16 17 6 -0.02 0.24 0.24 -0.02 0.01 0.03 -0.01 0.01 0.02 18 1 -0.23 0.22 0.34 -0.14 0.00 0.09 -0.22 -0.04 0.16 19 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 20 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 21 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 877.4942 892.2880 971.3053 Red. masses -- 1.5089 1.1530 1.4920 Frc consts -- 0.6845 0.5409 0.8293 IR Inten -- 1.2922 13.5228 1.0604 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.06 0.02 -0.01 0.00 0.02 0.02 -0.07 2 6 -0.03 0.08 0.01 -0.01 -0.02 0.01 -0.01 -0.05 0.01 3 6 0.03 0.08 -0.01 -0.01 0.02 0.01 0.01 -0.05 -0.01 4 6 0.03 -0.02 -0.06 0.02 0.01 0.00 -0.02 0.02 0.07 5 1 0.13 -0.03 0.19 -0.06 0.08 -0.02 -0.11 0.00 -0.19 6 1 0.03 -0.03 -0.11 -0.03 -0.08 0.06 -0.02 0.02 0.05 7 1 -0.14 -0.03 -0.19 -0.06 -0.08 -0.02 0.11 0.00 0.19 8 1 -0.03 -0.03 0.11 -0.03 0.08 0.07 0.02 0.02 -0.05 9 6 -0.08 -0.04 -0.02 -0.05 0.01 0.04 0.00 0.03 0.09 10 1 0.05 -0.01 -0.15 0.29 0.06 -0.28 0.26 0.03 -0.14 11 6 0.08 -0.04 0.02 -0.05 -0.01 0.04 0.00 0.03 -0.09 12 1 -0.05 -0.01 0.15 0.29 -0.06 -0.28 -0.25 0.03 0.13 13 1 -0.51 0.18 0.28 -0.25 0.06 0.09 -0.18 -0.01 0.15 14 1 0.51 0.18 -0.28 -0.24 -0.06 0.09 0.17 -0.01 -0.15 15 6 0.00 -0.04 0.02 0.00 0.02 -0.01 -0.06 0.01 0.02 16 1 0.02 -0.07 -0.02 0.38 -0.09 -0.28 0.40 -0.16 -0.32 17 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.06 0.01 -0.02 18 1 -0.02 -0.07 0.02 0.38 0.09 -0.28 -0.40 -0.16 0.32 19 6 -0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.01 20 6 0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 22 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 976.8503 984.9499 996.9326 Red. masses -- 1.3220 1.4568 2.0487 Frc consts -- 0.7433 0.8327 1.1997 IR Inten -- 0.0585 2.7052 0.0986 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.03 0.01 0.00 0.00 0.06 -0.05 0.03 2 6 -0.07 -0.04 0.03 0.01 0.01 -0.01 0.02 0.14 0.00 3 6 -0.07 0.04 0.03 -0.01 0.01 0.01 -0.02 0.14 0.01 4 6 0.03 0.03 0.03 -0.01 0.00 0.00 -0.06 -0.05 -0.03 5 1 -0.03 0.15 0.06 -0.03 0.00 -0.04 -0.08 -0.14 -0.13 6 1 -0.04 -0.17 0.05 0.00 0.00 0.04 -0.02 -0.11 0.18 7 1 -0.03 -0.15 0.07 0.03 0.00 0.04 0.08 -0.14 0.13 8 1 -0.04 0.17 0.05 0.00 0.00 -0.04 0.02 -0.10 -0.18 9 6 0.02 0.00 -0.05 -0.10 -0.01 0.09 -0.07 -0.07 -0.07 10 1 -0.20 0.00 0.13 0.41 0.04 -0.39 0.01 -0.11 -0.10 11 6 0.02 0.01 -0.05 0.10 -0.01 -0.09 0.07 -0.07 0.07 12 1 -0.20 0.00 0.14 -0.41 0.04 0.39 -0.01 -0.11 0.10 13 1 0.36 -0.06 -0.27 0.16 -0.03 -0.07 0.34 0.05 -0.28 14 1 0.37 0.05 -0.28 -0.16 -0.03 0.07 -0.33 0.05 0.28 15 6 -0.01 0.00 0.03 0.04 0.00 -0.01 -0.05 0.01 0.04 16 1 0.26 -0.17 -0.23 -0.24 0.13 0.22 0.29 -0.12 -0.23 17 6 -0.01 0.00 0.03 -0.04 0.00 0.01 0.05 0.01 -0.04 18 1 0.26 0.17 -0.23 0.24 0.13 -0.22 -0.29 -0.11 0.23 19 6 0.01 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 0.01 20 6 0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 -0.01 21 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.9300 1063.8124 1069.0200 Red. masses -- 1.6363 2.0714 2.1211 Frc consts -- 1.0811 1.3811 1.4282 IR Inten -- 0.0806 1.9095 19.2255 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.02 -0.03 0.15 -0.12 0.03 0.00 0.02 2 6 -0.06 -0.03 0.03 -0.01 0.06 0.07 -0.01 -0.02 0.00 3 6 0.06 -0.03 -0.03 -0.01 -0.06 0.07 0.01 -0.02 0.00 4 6 -0.13 0.00 -0.02 -0.03 -0.14 -0.12 -0.03 0.00 -0.02 5 1 -0.20 0.05 -0.24 -0.04 0.18 -0.08 -0.03 0.03 -0.02 6 1 0.01 0.11 0.45 -0.01 0.18 -0.08 0.01 0.06 0.13 7 1 0.20 0.04 0.24 -0.04 -0.19 -0.08 0.03 0.03 0.02 8 1 -0.01 0.11 -0.45 -0.01 -0.18 -0.08 -0.01 0.06 -0.13 9 6 -0.02 0.00 -0.05 0.01 -0.02 0.02 0.00 0.00 -0.02 10 1 -0.13 0.15 -0.07 0.06 -0.16 0.09 -0.08 0.08 -0.02 11 6 0.02 0.00 0.05 0.01 0.02 0.02 0.00 0.00 0.02 12 1 0.13 0.15 0.07 0.06 0.16 0.09 0.08 0.08 0.02 13 1 -0.17 0.03 0.17 0.30 -0.08 0.41 -0.06 0.00 0.06 14 1 0.17 0.03 -0.17 0.30 0.08 0.41 0.06 0.00 -0.06 15 6 0.01 0.00 -0.04 0.01 -0.01 0.04 0.08 -0.03 0.08 16 1 -0.22 -0.03 0.05 0.12 -0.17 -0.15 0.46 0.38 0.23 17 6 -0.01 0.00 0.04 0.01 0.01 0.03 -0.08 -0.03 -0.08 18 1 0.22 -0.03 -0.05 0.12 0.17 -0.15 -0.46 0.38 -0.23 19 6 0.00 0.00 -0.02 0.00 0.01 -0.01 0.03 -0.03 0.05 20 6 0.00 0.00 0.02 0.00 -0.01 -0.01 -0.03 -0.03 -0.05 21 8 0.00 -0.03 0.00 -0.01 0.00 -0.01 0.00 0.18 0.00 22 8 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 23 8 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1095.9883 1099.6479 1102.0499 Red. masses -- 1.1717 5.1730 1.6972 Frc consts -- 0.8293 3.6855 1.2145 IR Inten -- 3.2189 2.8456 9.3479 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 -0.02 0.01 -0.02 0.01 0.10 2 6 -0.01 -0.01 0.02 0.01 0.02 -0.02 0.06 -0.08 -0.08 3 6 -0.01 0.01 0.02 0.01 -0.02 -0.02 -0.06 -0.08 0.08 4 6 0.00 -0.02 -0.01 0.00 0.02 0.01 0.02 0.01 -0.10 5 1 0.01 0.11 0.04 0.00 -0.10 -0.04 0.12 0.17 0.27 6 1 -0.02 -0.03 -0.03 0.01 0.01 0.01 0.07 0.26 0.12 7 1 0.00 -0.11 0.05 0.00 0.10 -0.04 -0.12 0.17 -0.27 8 1 -0.02 0.03 -0.03 0.01 0.00 0.00 -0.07 0.26 -0.12 9 6 0.00 0.00 -0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 10 1 -0.01 0.00 0.01 0.01 0.03 -0.02 -0.15 0.36 -0.20 11 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.05 0.00 0.01 12 1 -0.01 0.00 0.01 0.02 -0.02 -0.01 0.15 0.36 0.20 13 1 0.13 -0.01 0.04 -0.15 0.00 -0.09 0.15 -0.11 0.02 14 1 0.13 0.01 0.04 -0.16 0.00 -0.09 -0.15 -0.11 -0.02 15 6 -0.05 0.03 -0.03 0.23 -0.01 0.20 -0.04 0.02 0.01 16 1 0.32 0.56 0.22 0.36 0.22 0.33 0.11 -0.09 -0.14 17 6 -0.05 -0.03 -0.03 0.23 0.01 0.20 0.03 0.02 -0.01 18 1 0.32 -0.56 0.22 0.36 -0.22 0.33 -0.12 -0.09 0.14 19 6 0.03 0.00 0.00 -0.01 0.07 -0.04 0.00 0.01 0.00 20 6 0.03 0.00 0.00 -0.01 -0.07 -0.04 0.00 0.01 0.00 21 8 -0.02 0.00 -0.01 -0.23 0.00 -0.17 0.00 -0.03 0.00 22 8 0.01 -0.03 0.01 -0.07 0.13 -0.04 0.00 0.01 0.00 23 8 0.01 0.03 0.01 -0.07 -0.13 -0.04 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1160.5442 1167.5118 1182.4162 Red. masses -- 1.1598 1.1564 1.2233 Frc consts -- 0.9204 0.9287 1.0077 IR Inten -- 1.3562 3.2077 0.6715 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.02 0.08 0.00 -0.02 0.01 0.02 0.05 2 6 0.03 0.03 -0.01 0.01 0.00 -0.01 0.02 -0.04 -0.04 3 6 0.03 -0.03 -0.01 -0.01 0.00 0.01 0.02 0.04 -0.04 4 6 -0.05 0.00 -0.02 -0.08 0.00 0.02 0.01 -0.02 0.05 5 1 0.09 0.39 0.29 0.01 0.51 0.17 0.05 0.10 0.12 6 1 -0.09 -0.35 -0.30 -0.07 -0.41 -0.07 -0.02 -0.08 0.01 7 1 0.09 -0.38 0.29 -0.01 0.51 -0.18 0.05 -0.10 0.12 8 1 -0.09 0.35 -0.30 0.07 -0.41 0.08 -0.02 0.08 0.01 9 6 0.03 0.03 0.03 0.00 -0.01 0.00 -0.04 -0.02 -0.03 10 1 0.03 0.01 0.04 0.01 -0.03 0.01 -0.21 0.41 -0.22 11 6 0.03 -0.03 0.03 0.00 -0.01 0.00 -0.04 0.02 -0.03 12 1 0.03 -0.01 0.04 -0.01 -0.03 -0.01 -0.21 -0.41 -0.22 13 1 -0.12 -0.02 -0.08 0.06 0.00 0.12 0.20 0.05 0.38 14 1 -0.12 0.02 -0.08 -0.06 0.00 -0.12 0.20 -0.05 0.38 15 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 16 1 -0.09 -0.03 0.01 0.03 0.00 -0.01 -0.08 -0.03 0.02 17 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 18 1 -0.09 0.03 0.01 -0.02 0.00 0.01 -0.08 0.03 0.02 19 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1198.6776 1203.1249 1208.1861 Red. masses -- 1.4841 1.5043 2.0138 Frc consts -- 1.2564 1.2829 1.7319 IR Inten -- 92.9552 0.8622 161.5379 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 0.04 -0.03 0.01 -0.01 -0.01 2 6 -0.01 0.01 -0.02 -0.03 0.09 0.02 0.02 -0.01 0.01 3 6 0.01 0.01 0.02 -0.03 -0.09 0.02 -0.02 -0.01 -0.01 4 6 0.01 0.01 -0.01 0.00 -0.04 -0.03 -0.01 -0.01 0.01 5 1 0.01 0.04 0.04 -0.07 -0.10 -0.15 0.01 0.02 0.01 6 1 0.03 0.18 0.06 0.01 0.06 -0.04 -0.04 -0.19 -0.07 7 1 -0.01 0.04 -0.04 -0.07 0.10 -0.15 -0.01 0.02 -0.01 8 1 -0.03 0.18 -0.06 0.01 -0.06 -0.04 0.03 -0.19 0.07 9 6 0.00 -0.02 -0.01 0.07 0.05 0.04 0.00 0.01 0.01 10 1 0.11 -0.27 0.09 -0.21 0.55 -0.10 -0.10 0.25 -0.09 11 6 0.00 -0.01 0.01 0.07 -0.05 0.04 0.00 0.01 -0.01 12 1 -0.11 -0.27 -0.09 -0.21 -0.55 -0.10 0.10 0.26 0.09 13 1 0.31 0.01 0.47 -0.11 -0.10 -0.22 -0.25 -0.01 -0.42 14 1 -0.31 0.01 -0.47 -0.11 0.10 -0.22 0.25 -0.02 0.42 15 6 -0.01 0.02 -0.02 -0.02 -0.01 0.00 -0.01 0.03 -0.02 16 1 -0.11 -0.12 -0.08 0.07 0.01 -0.03 -0.21 -0.21 -0.11 17 6 0.01 0.02 0.02 -0.02 0.01 0.00 0.01 0.03 0.02 18 1 0.11 -0.12 0.08 0.07 -0.01 -0.03 0.21 -0.21 0.11 19 6 -0.05 -0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 20 6 0.05 -0.07 0.05 0.00 0.00 0.00 0.08 -0.10 0.07 21 8 0.00 0.12 0.00 0.00 0.00 0.01 0.00 0.18 0.00 22 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 23 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.6695 1304.0304 1335.8934 Red. masses -- 1.1074 2.6346 1.3208 Frc consts -- 1.0075 2.6396 1.3887 IR Inten -- 3.1870 0.0491 0.0015 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 0.01 0.00 -0.01 0.05 0.01 2 6 0.01 -0.02 0.00 0.01 0.01 0.00 0.04 0.02 0.07 3 6 0.01 0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 -0.07 4 6 0.00 -0.05 0.00 0.00 0.01 0.00 0.01 0.05 -0.01 5 1 0.07 0.36 0.22 0.02 -0.03 0.00 -0.02 -0.22 -0.13 6 1 0.06 0.40 0.28 -0.01 -0.05 -0.02 -0.05 -0.23 -0.16 7 1 0.07 -0.36 0.22 -0.02 -0.03 0.00 0.02 -0.22 0.12 8 1 0.06 -0.40 0.28 0.01 -0.05 0.02 0.05 -0.23 0.16 9 6 -0.02 0.01 -0.02 0.00 -0.01 0.00 0.03 -0.06 0.02 10 1 -0.03 0.04 -0.04 -0.03 0.07 -0.02 -0.18 0.39 -0.14 11 6 -0.02 -0.01 -0.02 0.00 -0.01 0.00 -0.03 -0.06 -0.02 12 1 -0.03 -0.04 -0.04 0.03 0.07 0.02 0.18 0.39 0.14 13 1 -0.12 0.01 -0.23 0.03 0.00 0.00 0.20 0.02 0.31 14 1 -0.12 -0.01 -0.23 -0.03 0.00 0.00 -0.20 0.02 -0.31 15 6 0.01 0.01 0.00 -0.17 -0.09 -0.16 0.01 0.00 0.01 16 1 -0.05 0.00 0.02 0.21 0.57 0.21 -0.02 -0.03 0.00 17 6 0.01 -0.01 0.00 0.17 -0.09 0.16 -0.01 0.00 -0.01 18 1 -0.05 0.00 0.02 -0.21 0.57 -0.21 0.02 -0.03 0.00 19 6 0.00 0.00 0.00 -0.07 -0.03 -0.05 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.07 -0.03 0.05 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 0.05 -0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 0.05 0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5699 1401.0725 1409.3674 Red. masses -- 8.1231 1.1158 3.4927 Frc consts -- 9.2679 1.2906 4.0875 IR Inten -- 220.4488 5.3074 1.5296 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 -0.01 0.06 -0.03 0.03 0.29 0.12 2 6 -0.01 0.00 -0.01 0.00 -0.02 -0.02 0.01 -0.09 -0.04 3 6 -0.01 0.00 -0.01 0.00 -0.02 0.02 0.01 0.09 -0.04 4 6 0.00 -0.02 -0.01 0.01 0.06 0.03 0.03 -0.29 0.12 5 1 0.10 -0.08 0.05 0.35 -0.25 0.19 -0.07 -0.19 -0.18 6 1 -0.06 -0.04 0.13 -0.23 -0.24 0.40 -0.05 -0.27 -0.27 7 1 0.11 0.08 0.05 -0.35 -0.25 -0.19 -0.08 0.18 -0.19 8 1 -0.07 0.05 0.13 0.23 -0.24 -0.39 -0.04 0.27 -0.28 9 6 0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.03 -0.01 10 1 0.00 0.00 0.02 0.03 -0.06 0.02 0.04 -0.11 -0.01 11 6 0.01 0.00 0.00 0.01 0.01 0.00 -0.02 0.03 -0.01 12 1 0.00 0.00 0.02 -0.03 -0.06 -0.02 0.04 0.11 -0.01 13 1 -0.01 -0.01 -0.02 0.00 -0.02 0.01 -0.14 0.07 -0.35 14 1 -0.01 0.01 -0.02 0.00 -0.02 -0.01 -0.14 -0.07 -0.35 15 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.23 -0.25 -0.20 0.00 -0.01 0.00 -0.01 0.01 0.02 17 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.23 0.25 -0.20 0.00 -0.01 0.00 -0.01 -0.01 0.02 19 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1414.7020 1442.6317 1470.9455 Red. masses -- 1.1220 2.2948 6.0646 Frc consts -- 1.3231 2.8138 7.7312 IR Inten -- 3.1830 2.9273 95.7455 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.05 0.05 0.10 0.17 0.00 0.00 -0.06 2 6 0.00 0.01 0.00 -0.02 -0.08 -0.08 0.01 -0.06 0.18 3 6 0.00 -0.01 0.00 0.02 -0.08 0.08 0.01 0.06 0.18 4 6 -0.01 -0.04 -0.05 -0.05 0.10 -0.17 0.00 -0.01 -0.06 5 1 0.35 -0.25 0.19 -0.15 -0.28 -0.23 -0.04 -0.19 -0.16 6 1 -0.23 -0.24 0.40 0.01 -0.33 -0.31 -0.02 -0.11 -0.08 7 1 0.35 0.26 0.19 0.15 -0.28 0.23 -0.04 0.19 -0.16 8 1 -0.23 0.24 0.40 -0.02 -0.33 0.31 -0.02 0.11 -0.08 9 6 0.01 0.01 0.01 -0.03 0.05 -0.02 -0.07 0.15 -0.06 10 1 0.01 0.00 0.01 0.11 -0.24 0.07 0.01 0.06 -0.06 11 6 0.01 -0.01 0.01 0.03 0.05 0.02 -0.07 -0.15 -0.06 12 1 0.01 0.00 0.01 -0.11 -0.24 -0.07 0.01 -0.06 -0.06 13 1 0.00 -0.01 -0.01 -0.05 -0.07 -0.03 0.13 0.01 -0.11 14 1 0.00 0.01 -0.01 0.05 -0.07 0.02 0.13 -0.01 -0.11 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 -0.03 16 1 0.02 0.01 0.01 0.02 0.00 -0.01 -0.37 0.07 -0.07 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 -0.03 18 1 0.02 -0.01 0.01 -0.02 0.00 0.01 -0.37 -0.07 -0.07 19 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 0.03 20 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.03 21 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 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 -- 1544.2091 1665.7449 1691.9304 Red. masses -- 4.5816 9.5888 8.3974 Frc consts -- 6.4370 15.6759 14.1631 IR Inten -- 1.9463 14.3555 17.1249 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.08 0.00 0.02 -0.03 -0.03 -0.01 -0.08 2 6 -0.17 0.01 -0.22 0.11 -0.12 0.16 0.26 -0.13 0.31 3 6 -0.17 -0.01 -0.22 0.11 0.12 0.17 -0.26 -0.13 -0.31 4 6 0.03 -0.03 0.08 0.00 -0.02 -0.03 0.03 -0.01 0.08 5 1 0.00 0.08 0.05 -0.04 -0.08 -0.08 -0.03 -0.01 -0.04 6 1 0.03 0.12 0.13 0.01 -0.08 -0.11 0.01 -0.05 -0.15 7 1 0.00 -0.08 0.05 -0.04 0.08 -0.08 0.03 -0.01 0.04 8 1 0.03 -0.12 0.13 0.01 0.08 -0.11 -0.01 -0.05 0.15 9 6 0.09 0.23 0.08 -0.14 0.44 -0.12 -0.25 0.19 -0.23 10 1 0.26 -0.16 0.23 0.08 0.02 0.00 0.02 -0.31 -0.03 11 6 0.09 -0.23 0.08 -0.14 -0.44 -0.12 0.25 0.18 0.23 12 1 0.26 0.15 0.23 0.08 -0.02 0.00 -0.02 -0.31 0.03 13 1 0.25 -0.05 0.29 0.10 0.10 0.08 0.04 -0.15 0.13 14 1 0.25 0.05 0.29 0.10 -0.10 0.08 -0.04 -0.15 -0.13 15 6 0.01 0.07 0.00 0.01 -0.33 -0.03 -0.01 0.00 0.01 16 1 -0.06 0.02 -0.01 0.09 -0.05 0.18 -0.01 0.00 0.00 17 6 0.01 -0.07 0.00 0.01 0.33 -0.03 0.01 0.01 -0.01 18 1 -0.06 -0.02 -0.01 0.09 0.05 0.18 0.01 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 20 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6978 2176.0913 2980.4896 Red. masses -- 13.1567 12.8709 1.0869 Frc consts -- 34.1426 35.9098 5.6888 IR Inten -- 632.7247 202.8577 0.0443 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 -0.06 0.00 0.02 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 5 1 0.00 0.00 0.01 0.00 0.01 0.00 0.34 0.18 -0.38 6 1 0.01 0.00 0.01 0.01 0.01 0.00 0.40 -0.16 0.14 7 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.34 0.18 0.38 8 1 -0.01 0.00 -0.01 0.01 -0.01 0.00 -0.40 -0.16 -0.14 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 14 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 15 6 -0.03 -0.04 -0.03 0.05 -0.01 0.04 0.00 0.00 0.00 16 1 0.00 0.02 0.03 0.02 -0.07 0.04 0.00 0.00 0.00 17 6 0.03 -0.04 0.03 0.05 0.01 0.04 0.00 0.00 0.00 18 1 0.00 0.02 -0.03 0.02 0.07 0.04 0.00 0.00 0.00 19 6 -0.26 0.49 -0.19 -0.23 0.53 -0.17 0.00 0.00 0.00 20 6 0.26 0.49 0.19 -0.23 -0.53 -0.17 0.00 0.00 0.00 21 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.15 -0.34 0.11 0.14 -0.31 0.10 0.00 0.00 0.00 23 8 -0.15 -0.34 -0.11 0.14 0.31 0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.1461 3071.8628 3073.0891 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8126 5.8261 5.8518 IR Inten -- 17.0495 11.7225 4.7042 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.02 -0.02 0.02 -0.03 -0.01 0.03 -0.03 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 0.06 0.00 -0.02 -0.02 -0.02 -0.03 0.01 0.03 0.03 5 1 -0.35 -0.19 0.39 -0.29 -0.13 0.29 -0.31 -0.14 0.31 6 1 -0.38 0.16 -0.14 0.49 -0.18 0.13 0.50 -0.18 0.14 7 1 -0.34 0.19 0.39 -0.30 0.14 0.30 0.30 -0.14 -0.30 8 1 -0.38 -0.16 -0.14 0.51 0.18 0.14 -0.49 -0.17 -0.13 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 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 6 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 8 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 -- 3165.3143 3166.4905 3186.7361 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3688 6.3686 6.4461 IR Inten -- 57.4496 4.9218 32.5490 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 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.01 0.00 3 6 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 -0.03 -0.04 10 1 -0.06 -0.05 -0.07 -0.08 -0.08 -0.10 0.39 0.35 0.46 11 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.03 -0.03 0.04 12 1 0.07 -0.06 0.08 -0.08 0.07 -0.09 -0.39 0.35 -0.46 13 1 0.11 0.73 -0.07 -0.10 -0.63 0.06 0.02 0.11 -0.01 14 1 -0.10 0.64 0.06 -0.11 0.72 0.07 -0.02 0.11 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 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 6 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 8 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 -- 3196.9361 3224.4637 3230.5688 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5414 6.6196 6.6846 IR Inten -- 59.2047 46.3499 82.6952 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.38 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 11 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.38 -0.35 0.45 0.00 0.00 0.00 0.01 -0.01 0.01 13 1 -0.02 -0.14 0.01 0.00 -0.02 0.00 0.00 -0.02 0.00 14 1 -0.02 0.14 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 16 1 -0.01 0.02 -0.02 0.24 -0.43 0.53 0.23 -0.40 0.50 17 6 0.00 0.00 0.00 0.02 0.03 0.04 -0.02 -0.04 -0.04 18 1 -0.01 -0.02 -0.02 -0.23 -0.40 -0.50 0.24 0.43 0.53 19 6 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 8 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 8 and mass 15.99491 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 -- 1479.451342049.914792672.90058 X 1.00000 0.00003 0.00249 Y -0.00003 1.00000 -0.00004 Z -0.00249 0.00004 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05854 0.04225 0.03240 Rotational constants (GHZ): 1.21987 0.88040 0.67520 1 imaginary frequencies ignored. Zero-point vibrational energy 486484.9 (Joules/Mol) 116.27268 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.63 177.83 199.44 240.90 314.55 (Kelvin) 337.10 369.01 516.34 562.03 642.34 720.44 798.52 837.13 865.48 970.03 1004.50 1057.27 1109.96 1154.36 1179.11 1262.52 1283.80 1397.49 1405.47 1417.12 1434.36 1523.56 1530.59 1538.08 1576.88 1582.15 1585.60 1669.76 1679.79 1701.23 1724.63 1731.03 1738.31 1787.92 1876.21 1922.05 2002.16 2015.83 2027.76 2035.44 2075.62 2116.36 2221.77 2396.63 2434.31 3019.55 3130.91 4288.25 4320.85 4419.72 4421.48 4554.18 4555.87 4585.00 4599.67 4639.28 4648.06 Zero-point correction= 0.185292 (Hartree/Particle) Thermal correction to Energy= 0.195298 Thermal correction to Enthalpy= 0.196242 Thermal correction to Gibbs Free Energy= 0.149520 Sum of electronic and zero-point Energies= 0.134874 Sum of electronic and thermal Energies= 0.144880 Sum of electronic and thermal Enthalpies= 0.145824 Sum of electronic and thermal Free Energies= 0.099102 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.551 39.247 98.336 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.473 Vibrational 120.774 33.285 26.425 Vibration 1 0.597 1.973 4.428 Vibration 2 0.610 1.929 3.043 Vibration 3 0.614 1.915 2.823 Vibration 4 0.624 1.883 2.464 Vibration 5 0.646 1.813 1.970 Vibration 6 0.654 1.788 1.846 Vibration 7 0.666 1.752 1.686 Vibration 8 0.734 1.557 1.127 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.369 0.807 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.071 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.168181D-68 -68.774223 -158.358500 Total V=0 0.284541D+17 16.454146 37.887070 Vib (Bot) 0.176687D-82 -82.752794 -190.545351 Vib (Bot) 1 0.339018D+01 0.530223 1.220882 Vib (Bot) 2 0.165201D+01 0.218013 0.501994 Vib (Bot) 3 0.146740D+01 0.166549 0.383494 Vib (Bot) 4 0.120462D+01 0.080851 0.186166 Vib (Bot) 5 0.905276D+00 -0.043219 -0.099515 Vib (Bot) 6 0.839033D+00 -0.076221 -0.175505 Vib (Bot) 7 0.758610D+00 -0.119981 -0.276267 Vib (Bot) 8 0.511115D+00 -0.291481 -0.671161 Vib (Bot) 9 0.459386D+00 -0.337823 -0.777865 Vib (Bot) 10 0.385216D+00 -0.414295 -0.953950 Vib (Bot) 11 0.328010D+00 -0.484112 -1.114710 Vib (Bot) 12 0.281400D+00 -0.550675 -1.267977 Vib (Bot) 13 0.261419D+00 -0.582663 -1.341632 Vib (Bot) 14 0.247836D+00 -0.605836 -1.394990 Vib (V=0) 0.298933D+03 2.475574 5.700219 Vib (V=0) 1 0.392685D+01 0.594044 1.367838 Vib (V=0) 2 0.222602D+01 0.347529 0.800215 Vib (V=0) 3 0.205025D+01 0.311807 0.717961 Vib (V=0) 4 0.180427D+01 0.256301 0.590155 Vib (V=0) 5 0.153418D+01 0.185876 0.427995 Vib (V=0) 6 0.147672D+01 0.169297 0.389822 Vib (V=0) 7 0.140856D+01 0.148777 0.342571 Vib (V=0) 8 0.121501D+01 0.084580 0.194752 Vib (V=0) 9 0.117900D+01 0.071512 0.164663 Vib (V=0) 10 0.113118D+01 0.053533 0.123264 Vib (V=0) 11 0.109799D+01 0.040598 0.093480 Vib (V=0) 12 0.107375D+01 0.030902 0.071155 Vib (V=0) 13 0.106422D+01 0.027030 0.062238 Vib (V=0) 14 0.105805D+01 0.024507 0.056430 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101919D+07 6.008256 13.834521 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055024 -0.000115234 0.000124207 2 6 0.000016278 0.000047063 -0.000036504 3 6 0.000026193 -0.000049357 -0.000024203 4 6 -0.000032406 0.000117993 0.000138248 5 1 0.000000995 -0.000024101 0.000004659 6 1 -0.000032098 -0.000015191 -0.000094714 7 1 -0.000003209 0.000034153 0.000004914 8 1 -0.000013086 -0.000024933 -0.000129038 9 6 0.000064223 -0.000001060 -0.000015361 10 1 0.000007663 0.000001061 -0.000008626 11 6 0.000056848 -0.000017633 0.000009697 12 1 0.000001822 0.000001040 -0.000006726 13 1 0.000004896 -0.000010353 -0.000002495 14 1 0.000009340 0.000016615 -0.000028344 15 6 -0.000053279 0.000029921 -0.000044801 16 1 -0.000017643 0.000008575 -0.000009819 17 6 -0.000005930 -0.000022914 0.000020647 18 1 -0.000061928 0.000004741 -0.000030569 19 6 0.000027621 0.000010110 0.000035229 20 6 0.000016513 -0.000005080 0.000038167 21 8 -0.000000101 0.000007648 -0.000062905 22 8 0.000018319 0.000000094 0.000057407 23 8 0.000023994 0.000006843 0.000060930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138248 RMS 0.000045068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000092129 RMS 0.000011838 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 --- -0.03184 0.00041 0.00148 0.00255 0.00312 Eigenvalues --- 0.00351 0.00403 0.00603 0.00690 0.00695 Eigenvalues --- 0.00813 0.00865 0.00905 0.01118 0.01119 Eigenvalues --- 0.01201 0.01378 0.01402 0.01562 0.01768 Eigenvalues --- 0.01814 0.02042 0.02318 0.02625 0.02787 Eigenvalues --- 0.03182 0.03199 0.03406 0.03463 0.03605 Eigenvalues --- 0.03934 0.04062 0.04634 0.04802 0.05247 Eigenvalues --- 0.05648 0.06274 0.06275 0.08641 0.11333 Eigenvalues --- 0.12307 0.13993 0.18678 0.20172 0.22241 Eigenvalues --- 0.24336 0.25708 0.26322 0.26799 0.27198 Eigenvalues --- 0.28046 0.28866 0.32269 0.32891 0.33444 Eigenvalues --- 0.35895 0.35926 0.39452 0.41826 0.44704 Eigenvalues --- 0.61797 0.93618 0.94680 Eigenvectors required to have negative eigenvalues: R13 R7 R31 R32 R15 1 -0.33719 -0.33657 -0.20908 -0.20886 -0.17685 R9 R14 R8 D157 D161 1 -0.17654 -0.15550 -0.15507 -0.14131 0.14126 Angle between quadratic step and forces= 62.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00098552 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81486 0.00009 0.00000 0.00038 0.00038 2.81524 R2 2.87658 -0.00009 0.00000 -0.00027 -0.00027 2.87632 R3 2.12822 0.00000 0.00000 -0.00008 -0.00008 2.12815 R4 2.12410 -0.00002 0.00000 -0.00001 -0.00001 2.12409 R5 2.63484 0.00003 0.00000 0.00015 0.00015 2.63499 R6 2.08290 0.00001 0.00000 0.00005 0.00005 2.08295 R7 4.10277 0.00000 0.00000 -0.00132 -0.00132 4.10145 R8 4.57802 0.00001 0.00000 0.00167 0.00167 4.57969 R9 5.34766 0.00000 0.00000 -0.00225 -0.00225 5.34541 R10 2.81503 0.00008 0.00000 0.00022 0.00022 2.81525 R11 2.63502 0.00002 0.00000 -0.00003 -0.00003 2.63499 R12 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R13 4.10016 0.00001 0.00000 0.00129 0.00129 4.10145 R14 4.57828 0.00001 0.00000 0.00141 0.00141 4.57969 R15 5.34582 0.00000 0.00000 -0.00042 -0.00042 5.34541 R16 2.12824 -0.00001 0.00000 -0.00010 -0.00010 2.12815 R17 2.12411 -0.00003 0.00000 -0.00002 -0.00002 2.12409 R18 4.57533 -0.00001 0.00000 -0.00939 -0.00939 4.56593 R19 5.21993 -0.00003 0.00000 -0.00809 -0.00809 5.21184 R20 5.10029 -0.00002 0.00000 -0.01131 -0.01131 5.08898 R21 4.57355 -0.00002 0.00000 -0.00758 -0.00758 4.56597 R22 5.21516 -0.00002 0.00000 -0.00326 -0.00326 5.21190 R23 5.10142 -0.00003 0.00000 -0.01242 -0.01242 5.08900 R24 2.07771 0.00001 0.00000 0.00002 0.00002 2.07773 R25 2.63953 0.00001 0.00000 -0.00004 -0.00004 2.63950 R26 4.97802 0.00002 0.00000 0.00157 0.00157 4.97959 R27 4.99118 0.00003 0.00000 0.00487 0.00487 4.99606 R28 2.07771 0.00001 0.00000 0.00002 0.00002 2.07773 R29 4.97709 0.00002 0.00000 0.00250 0.00250 4.97959 R30 4.99274 0.00002 0.00000 0.00332 0.00332 4.99606 R31 4.83657 0.00001 0.00000 0.00147 0.00147 4.83805 R32 4.83924 0.00001 0.00000 -0.00119 -0.00119 4.83805 R33 2.06473 0.00000 0.00000 -0.00006 -0.00006 2.06467 R34 2.66467 0.00000 0.00000 0.00005 0.00005 2.66472 R35 2.81230 0.00000 0.00000 -0.00003 -0.00003 2.81227 R36 2.06463 0.00000 0.00000 0.00004 0.00004 2.06467 R37 2.81213 0.00000 0.00000 0.00014 0.00014 2.81227 R38 2.66392 -0.00001 0.00000 -0.00010 -0.00010 2.66382 R39 2.30646 0.00001 0.00000 0.00002 0.00002 2.30647 R40 2.66380 -0.00001 0.00000 0.00002 0.00002 2.66382 R41 2.30646 0.00001 0.00000 0.00002 0.00002 2.30648 A1 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A2 1.87274 0.00001 0.00000 0.00026 0.00026 1.87300 A3 1.92462 -0.00002 0.00000 -0.00047 -0.00046 1.92415 A4 1.90518 -0.00001 0.00000 -0.00004 -0.00004 1.90514 A5 1.92034 0.00001 0.00000 -0.00004 -0.00004 1.92031 A6 1.85471 0.00001 0.00000 0.00032 0.00032 1.85503 A7 2.08900 0.00001 0.00000 0.00007 0.00008 2.08907 A8 2.02198 0.00001 0.00000 0.00011 0.00011 2.02209 A9 1.74275 -0.00001 0.00000 -0.00092 -0.00092 1.74183 A10 2.20348 -0.00001 0.00000 -0.00116 -0.00116 2.20232 A11 1.38747 -0.00001 0.00000 -0.00133 -0.00133 1.38614 A12 2.10312 -0.00001 0.00000 -0.00031 -0.00031 2.10281 A13 2.15423 0.00000 0.00000 0.00149 0.00149 2.15572 A14 1.41716 0.00000 0.00000 -0.00017 -0.00017 1.41699 A15 1.49091 0.00000 0.00000 0.00012 0.00012 1.49103 A16 0.87186 0.00000 0.00000 0.00012 0.00012 0.87198 A17 2.08893 0.00001 0.00000 0.00014 0.00014 2.08907 A18 2.02206 0.00000 0.00000 0.00003 0.00003 2.02209 A19 1.74308 -0.00001 0.00000 -0.00125 -0.00125 1.74183 A20 2.20379 -0.00001 0.00000 -0.00147 -0.00147 2.20232 A21 1.38769 -0.00001 0.00000 -0.00155 -0.00155 1.38615 A22 2.10282 -0.00001 0.00000 -0.00001 -0.00001 2.10281 A23 2.15503 0.00000 0.00000 0.00069 0.00069 2.15572 A24 1.41688 0.00000 0.00000 0.00011 0.00011 1.41699 A25 1.49064 0.00000 0.00000 0.00039 0.00040 1.49103 A26 0.87198 0.00000 0.00000 0.00001 0.00001 0.87198 A27 1.98126 0.00001 0.00000 -0.00001 -0.00001 1.98125 A28 1.90522 -0.00001 0.00000 -0.00009 -0.00009 1.90514 A29 1.91997 0.00001 0.00000 0.00034 0.00034 1.92030 A30 1.87258 0.00001 0.00000 0.00042 0.00042 1.87300 A31 1.92516 -0.00002 0.00000 -0.00101 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0.00008 0.00008 2.31608 A70 1.30221 0.00000 0.00000 0.00111 0.00111 1.30332 A71 1.56462 0.00000 0.00000 -0.00036 -0.00036 1.56426 A72 2.19893 0.00001 0.00000 -0.00015 -0.00015 2.19878 A73 1.86727 0.00000 0.00000 -0.00001 -0.00001 1.86726 A74 2.10196 0.00000 0.00000 -0.00040 -0.00040 2.10156 A75 0.83200 0.00001 0.00000 0.00072 0.00072 0.83272 A76 2.06071 0.00001 0.00000 0.00051 0.00051 2.06123 A77 1.84456 0.00000 0.00000 -0.00093 -0.00093 1.84362 A78 1.61099 0.00001 0.00000 0.00080 0.00080 1.61179 A79 1.90336 0.00000 0.00000 -0.00006 -0.00006 1.90330 A80 2.35344 0.00000 0.00000 0.00013 0.00013 2.35357 A81 2.02638 0.00000 0.00000 -0.00007 -0.00007 2.02631 A82 0.83253 0.00000 0.00000 0.00019 0.00019 0.83271 A83 2.06028 0.00001 0.00000 0.00095 0.00095 2.06123 A84 1.84516 0.00000 0.00000 -0.00154 -0.00154 1.84362 A85 1.61084 0.00001 0.00000 0.00096 0.00096 1.61179 A86 1.90334 0.00000 0.00000 -0.00004 -0.00005 1.90330 A87 2.35335 0.00000 0.00000 0.00022 0.00022 2.35357 A88 2.02649 0.00000 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File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 13 17:27:22 2013.