Entering Link 1 = C:\G09W\l1.exe PID= 4932. 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 07-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\km1710\Desktop\SCAN\KM_ENDO.chk ---------------------------------- # opt=(calcfc,ts,noeigen) freq am1 ---------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.50857 -1.14161 -0.20649 C 0.3817 -0.69704 -1.0559 C 0.38162 0.697 -1.05616 C 1.50833 1.14198 -0.20682 H 0.00547 -1.34325 -1.83754 H 0.00531 1.34304 -1.83784 O 2.06938 0.00028 0.37797 O 1.93699 -2.2421 0.01607 O 1.93662 2.24258 0.01548 C -1.31121 1.36549 0.29837 C -0.93408 0.70129 1.46122 C -0.93385 -0.70177 1.46092 C -1.31017 -1.36559 0.29755 H -1.15858 2.4402 0.23258 H -0.42822 1.24091 2.25732 H -0.42807 -1.24156 2.25695 H -1.15746 -2.44029 0.23159 C -2.39674 -0.77929 -0.58048 H -2.32257 -1.17478 -1.59903 H -3.35626 -1.14306 -0.18981 C -2.3977 0.7789 -0.57964 H -3.35739 1.14106 -0.18786 H -2.32487 1.17552 -1.59784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4795 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.2017 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.8722 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.394 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0817 calculate D2E/DX2 analytically ! ! R7 R(2,12) 2.8399 calculate D2E/DX2 analytically ! ! R8 R(2,13) 2.2674 calculate D2E/DX2 analytically ! ! R9 R(2,17) 2.6581 calculate D2E/DX2 analytically ! ! R10 R(2,18) 2.82 calculate D2E/DX2 analytically ! ! R11 R(2,19) 2.7993 calculate D2E/DX2 analytically ! ! R12 R(3,4) 1.4795 calculate D2E/DX2 analytically ! ! R13 R(3,6) 1.0817 calculate D2E/DX2 analytically ! ! R14 R(3,10) 2.2688 calculate D2E/DX2 analytically ! ! R15 R(3,11) 2.8405 calculate D2E/DX2 analytically ! ! R16 R(3,14) 2.6593 calculate D2E/DX2 analytically ! ! R17 R(3,21) 2.8211 calculate D2E/DX2 analytically ! ! R18 R(3,23) 2.8013 calculate D2E/DX2 analytically ! ! R19 R(4,7) 1.4001 calculate D2E/DX2 analytically ! ! R20 R(4,9) 1.2017 calculate D2E/DX2 analytically ! ! R21 R(4,10) 2.8731 calculate D2E/DX2 analytically ! ! R22 R(5,13) 2.508 calculate D2E/DX2 analytically ! ! R23 R(5,18) 2.7693 calculate D2E/DX2 analytically ! ! R24 R(6,10) 2.5094 calculate D2E/DX2 analytically ! ! R25 R(6,21) 2.7705 calculate D2E/DX2 analytically ! ! R26 R(10,11) 1.3913 calculate D2E/DX2 analytically ! ! R27 R(10,14) 1.0875 calculate D2E/DX2 analytically ! ! R28 R(10,21) 1.5151 calculate D2E/DX2 analytically ! ! R29 R(11,12) 1.4031 calculate D2E/DX2 analytically ! ! R30 R(11,15) 1.0867 calculate D2E/DX2 analytically ! ! R31 R(12,13) 1.3913 calculate D2E/DX2 analytically ! ! R32 R(12,16) 1.0867 calculate D2E/DX2 analytically ! ! R33 R(13,17) 1.0875 calculate D2E/DX2 analytically ! ! R34 R(13,18) 1.515 calculate D2E/DX2 analytically ! ! R35 R(18,19) 1.0952 calculate D2E/DX2 analytically ! ! R36 R(18,20) 1.098 calculate D2E/DX2 analytically ! ! R37 R(18,21) 1.5582 calculate D2E/DX2 analytically ! ! R38 R(21,22) 1.098 calculate D2E/DX2 analytically ! ! R39 R(21,23) 1.0951 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 107.4388 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 130.7693 calculate D2E/DX2 analytically ! ! A3 A(7,1,8) 121.7901 calculate D2E/DX2 analytically ! ! A4 A(7,1,13) 112.5486 calculate D2E/DX2 analytically ! ! A5 A(8,1,13) 104.2382 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 107.4955 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 120.0173 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 80.9973 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 88.0448 calculate D2E/DX2 analytically ! ! A10 A(1,2,18) 130.1552 calculate D2E/DX2 analytically ! ! A11 A(1,2,19) 142.7392 calculate D2E/DX2 analytically ! ! A12 A(3,2,5) 126.6725 calculate D2E/DX2 analytically ! ! A13 A(3,2,12) 90.103 calculate D2E/DX2 analytically ! ! A14 A(3,2,13) 107.1523 calculate D2E/DX2 analytically ! ! A15 A(3,2,17) 130.986 calculate D2E/DX2 analytically ! ! A16 A(3,2,18) 91.6696 calculate D2E/DX2 analytically ! ! A17 A(3,2,19) 99.8208 calculate D2E/DX2 analytically ! ! A18 A(5,2,12) 118.5728 calculate D2E/DX2 analytically ! ! A19 A(5,2,17) 75.9255 calculate D2E/DX2 analytically ! ! A20 A(5,2,19) 54.6793 calculate D2E/DX2 analytically ! ! A21 A(12,2,17) 45.6865 calculate D2E/DX2 analytically ! ! A22 A(12,2,18) 52.709 calculate D2E/DX2 analytically ! ! A23 A(12,2,19) 73.9879 calculate D2E/DX2 analytically ! ! A24 A(13,2,19) 49.0554 calculate D2E/DX2 analytically ! ! A25 A(17,2,18) 47.8332 calculate D2E/DX2 analytically ! ! A26 A(17,2,19) 54.7374 calculate D2E/DX2 analytically ! ! A27 A(2,3,4) 107.4949 calculate D2E/DX2 analytically ! ! A28 A(2,3,6) 126.685 calculate D2E/DX2 analytically ! ! A29 A(2,3,10) 107.1328 calculate D2E/DX2 analytically ! ! A30 A(2,3,11) 90.079 calculate D2E/DX2 analytically ! ! A31 A(2,3,14) 130.9547 calculate D2E/DX2 analytically ! ! A32 A(2,3,21) 91.6654 calculate D2E/DX2 analytically ! ! A33 A(2,3,23) 99.8409 calculate D2E/DX2 analytically ! ! A34 A(4,3,6) 120.0112 calculate D2E/DX2 analytically ! ! A35 A(4,3,11) 80.9971 calculate D2E/DX2 analytically ! ! A36 A(4,3,14) 88.0345 calculate D2E/DX2 analytically ! ! A37 A(4,3,21) 130.1345 calculate D2E/DX2 analytically ! ! A38 A(4,3,23) 142.6931 calculate D2E/DX2 analytically ! ! A39 A(6,3,11) 118.5822 calculate D2E/DX2 analytically ! ! A40 A(6,3,14) 75.9488 calculate D2E/DX2 analytically ! ! A41 A(6,3,23) 54.6986 calculate D2E/DX2 analytically ! ! A42 A(10,3,23) 49.0219 calculate D2E/DX2 analytically ! ! A43 A(11,3,14) 45.6725 calculate D2E/DX2 analytically ! ! A44 A(11,3,21) 52.6927 calculate D2E/DX2 analytically ! ! A45 A(11,3,23) 73.9544 calculate D2E/DX2 analytically ! ! A46 A(14,3,21) 47.8174 calculate D2E/DX2 analytically ! ! A47 A(14,3,23) 54.7018 calculate D2E/DX2 analytically ! ! A48 A(3,4,7) 107.439 calculate D2E/DX2 analytically ! ! A49 A(3,4,9) 130.7736 calculate D2E/DX2 analytically ! ! A50 A(7,4,9) 121.7856 calculate D2E/DX2 analytically ! ! A51 A(7,4,10) 112.5349 calculate D2E/DX2 analytically ! ! A52 A(9,4,10) 104.2399 calculate D2E/DX2 analytically ! ! A53 A(1,7,4) 109.2825 calculate D2E/DX2 analytically ! ! A54 A(4,10,6) 48.3006 calculate D2E/DX2 analytically ! ! A55 A(4,10,11) 81.0143 calculate D2E/DX2 analytically ! ! A56 A(4,10,14) 85.9001 calculate D2E/DX2 analytically ! ! A57 A(4,10,21) 124.8708 calculate D2E/DX2 analytically ! ! A58 A(6,10,11) 124.4049 calculate D2E/DX2 analytically ! ! A59 A(6,10,14) 83.3221 calculate D2E/DX2 analytically ! ! A60 A(11,10,14) 118.9673 calculate D2E/DX2 analytically ! ! A61 A(11,10,21) 119.5989 calculate D2E/DX2 analytically ! ! A62 A(14,10,21) 116.6295 calculate D2E/DX2 analytically ! ! A63 A(3,11,12) 89.8983 calculate D2E/DX2 analytically ! ! A64 A(3,11,15) 115.7471 calculate D2E/DX2 analytically ! ! A65 A(10,11,12) 118.5076 calculate D2E/DX2 analytically ! ! A66 A(10,11,15) 120.0956 calculate D2E/DX2 analytically ! ! A67 A(12,11,15) 119.7791 calculate D2E/DX2 analytically ! ! A68 A(2,12,11) 89.9197 calculate D2E/DX2 analytically ! ! A69 A(2,12,16) 115.7479 calculate D2E/DX2 analytically ! ! A70 A(11,12,13) 118.5063 calculate D2E/DX2 analytically ! ! A71 A(11,12,16) 119.7794 calculate D2E/DX2 analytically ! ! A72 A(13,12,16) 120.0938 calculate D2E/DX2 analytically ! ! A73 A(1,13,5) 48.325 calculate D2E/DX2 analytically ! ! A74 A(1,13,12) 81.0304 calculate D2E/DX2 analytically ! ! A75 A(1,13,17) 85.9065 calculate D2E/DX2 analytically ! ! A76 A(1,13,18) 124.8874 calculate D2E/DX2 analytically ! ! A77 A(5,13,12) 124.4521 calculate D2E/DX2 analytically ! ! A78 A(5,13,17) 83.3103 calculate D2E/DX2 analytically ! ! A79 A(12,13,17) 118.9631 calculate D2E/DX2 analytically ! ! A80 A(12,13,18) 119.6002 calculate D2E/DX2 analytically ! ! A81 A(17,13,18) 116.6148 calculate D2E/DX2 analytically ! ! A82 A(2,18,20) 158.5335 calculate D2E/DX2 analytically ! ! A83 A(2,18,21) 88.3689 calculate D2E/DX2 analytically ! ! A84 A(5,18,19) 56.3258 calculate D2E/DX2 analytically ! ! A85 A(5,18,20) 148.4387 calculate D2E/DX2 analytically ! ! A86 A(5,18,21) 101.7961 calculate D2E/DX2 analytically ! ! A87 A(13,18,19) 110.5292 calculate D2E/DX2 analytically ! ! A88 A(13,18,20) 106.9974 calculate D2E/DX2 analytically ! ! A89 A(13,18,21) 112.7754 calculate D2E/DX2 analytically ! ! A90 A(19,18,20) 105.6909 calculate D2E/DX2 analytically ! ! A91 A(19,18,21) 111.2031 calculate D2E/DX2 analytically ! ! A92 A(20,18,21) 109.303 calculate D2E/DX2 analytically ! ! A93 A(3,21,18) 88.2961 calculate D2E/DX2 analytically ! ! A94 A(3,21,22) 158.5798 calculate D2E/DX2 analytically ! ! A95 A(6,21,18) 101.703 calculate D2E/DX2 analytically ! ! A96 A(6,21,22) 148.5346 calculate D2E/DX2 analytically ! ! A97 A(6,21,23) 56.3815 calculate D2E/DX2 analytically ! ! A98 A(10,21,18) 112.7705 calculate D2E/DX2 analytically ! ! A99 A(10,21,22) 106.9956 calculate D2E/DX2 analytically ! ! A100 A(10,21,23) 110.5415 calculate D2E/DX2 analytically ! ! A101 A(18,21,22) 109.3031 calculate D2E/DX2 analytically ! ! A102 A(18,21,23) 111.1994 calculate D2E/DX2 analytically ! ! A103 A(22,21,23) 105.6889 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 5.555 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) 160.422 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,12) -81.6919 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,17) -127.0801 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,18) -102.2587 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,19) -129.6595 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,3) -174.9404 calculate D2E/DX2 analytically ! ! D8 D(8,1,2,5) -20.0734 calculate D2E/DX2 analytically ! ! D9 D(8,1,2,12) 97.8127 calculate D2E/DX2 analytically ! ! D10 D(8,1,2,17) 52.4246 calculate D2E/DX2 analytically ! ! D11 D(8,1,2,18) 77.2459 calculate D2E/DX2 analytically ! ! D12 D(8,1,2,19) 49.8451 calculate D2E/DX2 analytically ! ! D13 D(2,1,7,4) -9.1741 calculate D2E/DX2 analytically ! ! D14 D(8,1,7,4) 171.2673 calculate D2E/DX2 analytically ! ! D15 D(13,1,7,4) -63.9368 calculate D2E/DX2 analytically ! ! D16 D(7,1,13,5) 124.7259 calculate D2E/DX2 analytically ! ! D17 D(7,1,13,12) -30.4055 calculate D2E/DX2 analytically ! ! D18 D(7,1,13,17) -150.5903 calculate D2E/DX2 analytically ! ! D19 D(7,1,13,18) 89.5657 calculate D2E/DX2 analytically ! ! D20 D(8,1,13,5) -101.3385 calculate D2E/DX2 analytically ! ! D21 D(8,1,13,12) 103.5302 calculate D2E/DX2 analytically ! ! D22 D(8,1,13,17) -16.6547 calculate D2E/DX2 analytically ! ! D23 D(8,1,13,18) -136.4987 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,4) -0.0053 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,6) 152.714 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,10) -104.325 calculate D2E/DX2 analytically ! ! D27 D(1,2,3,11) -80.5871 calculate D2E/DX2 analytically ! ! D28 D(1,2,3,14) -103.0639 calculate D2E/DX2 analytically ! ! D29 D(1,2,3,21) -133.2642 calculate D2E/DX2 analytically ! ! D30 D(1,2,3,23) -154.3095 calculate D2E/DX2 analytically ! ! D31 D(5,2,3,4) -152.7142 calculate D2E/DX2 analytically ! ! D32 D(5,2,3,6) 0.0051 calculate D2E/DX2 analytically ! ! D33 D(5,2,3,10) 102.9661 calculate D2E/DX2 analytically ! ! D34 D(5,2,3,11) 126.7041 calculate D2E/DX2 analytically ! ! D35 D(5,2,3,14) 104.2272 calculate D2E/DX2 analytically ! ! D36 D(5,2,3,21) 74.0269 calculate D2E/DX2 analytically ! ! D37 D(5,2,3,23) 52.9817 calculate D2E/DX2 analytically ! ! D38 D(12,2,3,4) 80.5843 calculate D2E/DX2 analytically ! ! D39 D(12,2,3,6) -126.6964 calculate D2E/DX2 analytically ! ! D40 D(12,2,3,10) -23.7354 calculate D2E/DX2 analytically ! ! D41 D(12,2,3,11) 0.0026 calculate D2E/DX2 analytically ! ! D42 D(12,2,3,14) -22.4743 calculate D2E/DX2 analytically ! ! D43 D(12,2,3,21) -52.6746 calculate D2E/DX2 analytically ! ! D44 D(12,2,3,23) -73.7199 calculate D2E/DX2 analytically ! ! D45 D(13,2,3,4) 104.3324 calculate D2E/DX2 analytically ! ! D46 D(13,2,3,6) -102.9483 calculate D2E/DX2 analytically ! ! D47 D(13,2,3,10) 0.0126 calculate D2E/DX2 analytically ! ! D48 D(13,2,3,11) 23.7506 calculate D2E/DX2 analytically ! ! D49 D(13,2,3,14) 1.2738 calculate D2E/DX2 analytically ! ! D50 D(13,2,3,21) -28.9265 calculate D2E/DX2 analytically ! ! D51 D(13,2,3,23) -49.9718 calculate D2E/DX2 analytically ! ! D52 D(17,2,3,4) 103.085 calculate D2E/DX2 analytically ! ! D53 D(17,2,3,6) -104.1957 calculate D2E/DX2 analytically ! ! D54 D(17,2,3,10) -1.2348 calculate D2E/DX2 analytically ! ! D55 D(17,2,3,11) 22.5032 calculate D2E/DX2 analytically ! ! D56 D(17,2,3,14) 0.0264 calculate D2E/DX2 analytically ! ! D57 D(17,2,3,21) -30.1739 calculate D2E/DX2 analytically ! ! D58 D(17,2,3,23) -51.2192 calculate D2E/DX2 analytically ! ! D59 D(18,2,3,4) 133.2785 calculate D2E/DX2 analytically ! ! D60 D(18,2,3,6) -74.0022 calculate D2E/DX2 analytically ! ! D61 D(18,2,3,10) 28.9588 calculate D2E/DX2 analytically ! ! D62 D(18,2,3,11) 52.6968 calculate D2E/DX2 analytically ! ! D63 D(18,2,3,14) 30.2199 calculate D2E/DX2 analytically ! ! D64 D(18,2,3,21) 0.0196 calculate D2E/DX2 analytically ! ! D65 D(18,2,3,23) -21.0257 calculate D2E/DX2 analytically ! ! D66 D(19,2,3,4) 154.3461 calculate D2E/DX2 analytically ! ! D67 D(19,2,3,6) -52.9346 calculate D2E/DX2 analytically ! ! D68 D(19,2,3,10) 50.0264 calculate D2E/DX2 analytically ! ! D69 D(19,2,3,11) 73.7643 calculate D2E/DX2 analytically ! ! D70 D(19,2,3,14) 51.2875 calculate D2E/DX2 analytically ! ! D71 D(19,2,3,21) 21.0872 calculate D2E/DX2 analytically ! ! D72 D(19,2,3,23) 0.0419 calculate D2E/DX2 analytically ! ! D73 D(1,2,12,11) 107.6986 calculate D2E/DX2 analytically ! ! D74 D(1,2,12,16) -15.7188 calculate D2E/DX2 analytically ! ! D75 D(3,2,12,11) -0.0052 calculate D2E/DX2 analytically ! ! D76 D(3,2,12,16) -123.4226 calculate D2E/DX2 analytically ! ! D77 D(5,2,12,11) -132.9306 calculate D2E/DX2 analytically ! ! D78 D(5,2,12,16) 103.652 calculate D2E/DX2 analytically ! ! D79 D(17,2,12,11) -156.1933 calculate D2E/DX2 analytically ! ! D80 D(17,2,12,16) 80.3893 calculate D2E/DX2 analytically ! ! D81 D(18,2,12,11) -92.0256 calculate D2E/DX2 analytically ! ! D82 D(18,2,12,16) 144.5571 calculate D2E/DX2 analytically ! ! D83 D(19,2,12,11) -100.1966 calculate D2E/DX2 analytically ! ! D84 D(19,2,12,16) 136.3861 calculate D2E/DX2 analytically ! ! D85 D(1,2,18,20) -31.5468 calculate D2E/DX2 analytically ! ! D86 D(1,2,18,21) 114.6793 calculate D2E/DX2 analytically ! ! D87 D(3,2,18,20) -146.2616 calculate D2E/DX2 analytically ! ! D88 D(3,2,18,21) -0.0355 calculate D2E/DX2 analytically ! ! D89 D(12,2,18,20) -57.4041 calculate D2E/DX2 analytically ! ! D90 D(12,2,18,21) 88.8221 calculate D2E/DX2 analytically ! ! D91 D(17,2,18,20) 2.9278 calculate D2E/DX2 analytically ! ! D92 D(17,2,18,21) 149.1539 calculate D2E/DX2 analytically ! ! D93 D(2,3,4,7) -5.5459 calculate D2E/DX2 analytically ! ! D94 D(2,3,4,9) 174.9441 calculate D2E/DX2 analytically ! ! D95 D(6,3,4,7) -160.4284 calculate D2E/DX2 analytically ! ! D96 D(6,3,4,9) 20.0616 calculate D2E/DX2 analytically ! ! D97 D(11,3,4,7) 81.6756 calculate D2E/DX2 analytically ! ! D98 D(11,3,4,9) -97.8345 calculate D2E/DX2 analytically ! ! D99 D(14,3,4,7) 127.0513 calculate D2E/DX2 analytically ! ! D100 D(14,3,4,9) -52.4587 calculate D2E/DX2 analytically ! ! D101 D(21,3,4,7) 102.2487 calculate D2E/DX2 analytically ! ! D102 D(21,3,4,9) -77.2614 calculate D2E/DX2 analytically ! ! D103 D(23,3,4,7) 129.6346 calculate D2E/DX2 analytically ! ! D104 D(23,3,4,9) -49.8754 calculate D2E/DX2 analytically ! ! D105 D(2,3,11,12) -0.0052 calculate D2E/DX2 analytically ! ! D106 D(2,3,11,15) 123.3993 calculate D2E/DX2 analytically ! ! D107 D(4,3,11,12) -107.7124 calculate D2E/DX2 analytically ! ! D108 D(4,3,11,15) 15.6921 calculate D2E/DX2 analytically ! ! D109 D(6,3,11,12) 132.9227 calculate D2E/DX2 analytically ! ! D110 D(6,3,11,15) -103.6728 calculate D2E/DX2 analytically ! ! D111 D(14,3,11,12) 156.1902 calculate D2E/DX2 analytically ! ! D112 D(14,3,11,15) -80.4053 calculate D2E/DX2 analytically ! ! D113 D(21,3,11,12) 92.0285 calculate D2E/DX2 analytically ! ! D114 D(21,3,11,15) -144.567 calculate D2E/DX2 analytically ! ! D115 D(23,3,11,12) 100.2158 calculate D2E/DX2 analytically ! ! D116 D(23,3,11,15) -136.3797 calculate D2E/DX2 analytically ! ! D117 D(2,3,21,18) -0.0355 calculate D2E/DX2 analytically ! ! D118 D(2,3,21,22) 146.0348 calculate D2E/DX2 analytically ! ! D119 D(4,3,21,18) -114.7368 calculate D2E/DX2 analytically ! ! D120 D(4,3,21,22) 31.3335 calculate D2E/DX2 analytically ! ! D121 D(11,3,21,18) -88.8654 calculate D2E/DX2 analytically ! ! D122 D(11,3,21,22) 57.2049 calculate D2E/DX2 analytically ! ! D123 D(14,3,21,18) -149.1932 calculate D2E/DX2 analytically ! ! D124 D(14,3,21,22) -3.1229 calculate D2E/DX2 analytically ! ! D125 D(3,4,7,1) 9.1709 calculate D2E/DX2 analytically ! ! D126 D(9,4,7,1) -171.2656 calculate D2E/DX2 analytically ! ! D127 D(10,4,7,1) 63.9545 calculate D2E/DX2 analytically ! ! D128 D(7,4,10,6) -124.738 calculate D2E/DX2 analytically ! ! D129 D(7,4,10,11) 30.3635 calculate D2E/DX2 analytically ! ! D130 D(7,4,10,14) 150.5569 calculate D2E/DX2 analytically ! ! D131 D(7,4,10,21) -89.5908 calculate D2E/DX2 analytically ! ! D132 D(9,4,10,6) 101.3412 calculate D2E/DX2 analytically ! ! D133 D(9,4,10,11) -103.5573 calculate D2E/DX2 analytically ! ! D134 D(9,4,10,14) 16.6361 calculate D2E/DX2 analytically ! ! D135 D(9,4,10,21) 136.4884 calculate D2E/DX2 analytically ! ! D136 D(2,5,13,18) 115.4384 calculate D2E/DX2 analytically ! ! D137 D(3,6,10,21) -115.4384 calculate D2E/DX2 analytically ! ! D138 D(4,10,11,12) -89.7726 calculate D2E/DX2 analytically ! ! D139 D(4,10,11,15) 75.701 calculate D2E/DX2 analytically ! ! D140 D(6,10,11,12) -67.3773 calculate D2E/DX2 analytically ! ! D141 D(6,10,11,15) 98.0964 calculate D2E/DX2 analytically ! ! D142 D(14,10,11,12) -169.9691 calculate D2E/DX2 analytically ! ! D143 D(14,10,11,15) -4.4955 calculate D2E/DX2 analytically ! ! D144 D(21,10,11,12) 35.3884 calculate D2E/DX2 analytically ! ! D145 D(21,10,11,15) -159.1379 calculate D2E/DX2 analytically ! ! D146 D(4,10,21,18) 66.655 calculate D2E/DX2 analytically ! ! D147 D(4,10,21,22) -173.1347 calculate D2E/DX2 analytically ! ! D148 D(4,10,21,23) -58.5214 calculate D2E/DX2 analytically ! ! D149 D(11,10,21,18) -33.5346 calculate D2E/DX2 analytically ! ! D150 D(11,10,21,22) 86.6757 calculate D2E/DX2 analytically ! ! D151 D(11,10,21,23) -158.7111 calculate D2E/DX2 analytically ! ! D152 D(14,10,21,18) 171.2463 calculate D2E/DX2 analytically ! ! D153 D(14,10,21,22) -68.5434 calculate D2E/DX2 analytically ! ! D154 D(14,10,21,23) 46.0698 calculate D2E/DX2 analytically ! ! D155 D(3,11,12,2) 0.0026 calculate D2E/DX2 analytically ! ! D156 D(3,11,12,13) -45.525 calculate D2E/DX2 analytically ! ! D157 D(3,11,12,16) 119.9831 calculate D2E/DX2 analytically ! ! D158 D(10,11,12,2) 45.5579 calculate D2E/DX2 analytically ! ! D159 D(10,11,12,13) 0.0303 calculate D2E/DX2 analytically ! ! D160 D(10,11,12,16) 165.5384 calculate D2E/DX2 analytically ! ! D161 D(15,11,12,2) -119.9629 calculate D2E/DX2 analytically ! ! D162 D(15,11,12,13) -165.4905 calculate D2E/DX2 analytically ! ! D163 D(15,11,12,16) 0.0176 calculate D2E/DX2 analytically ! ! D164 D(11,12,13,1) 89.7771 calculate D2E/DX2 analytically ! ! D165 D(11,12,13,5) 67.3859 calculate D2E/DX2 analytically ! ! D166 D(11,12,13,17) 169.9918 calculate D2E/DX2 analytically ! ! D167 D(11,12,13,18) -35.4131 calculate D2E/DX2 analytically ! ! D168 D(16,12,13,1) -75.6841 calculate D2E/DX2 analytically ! ! D169 D(16,12,13,5) -98.0753 calculate D2E/DX2 analytically ! ! D170 D(16,12,13,17) 4.5305 calculate D2E/DX2 analytically ! ! D171 D(16,12,13,18) 159.1257 calculate D2E/DX2 analytically ! ! D172 D(1,13,18,19) 58.4374 calculate D2E/DX2 analytically ! ! D173 D(1,13,18,20) 173.0478 calculate D2E/DX2 analytically ! ! D174 D(1,13,18,21) -66.7379 calculate D2E/DX2 analytically ! ! D175 D(12,13,18,19) 158.6626 calculate D2E/DX2 analytically ! ! D176 D(12,13,18,20) -86.727 calculate D2E/DX2 analytically ! ! D177 D(12,13,18,21) 33.4872 calculate D2E/DX2 analytically ! ! D178 D(17,13,18,19) -46.1621 calculate D2E/DX2 analytically ! ! D179 D(17,13,18,20) 68.4483 calculate D2E/DX2 analytically ! ! D180 D(17,13,18,21) -171.3374 calculate D2E/DX2 analytically ! ! D181 D(2,18,21,3) 0.0175 calculate D2E/DX2 analytically ! ! D182 D(2,18,21,6) 17.928 calculate D2E/DX2 analytically ! ! D183 D(2,18,21,10) -48.6332 calculate D2E/DX2 analytically ! ! D184 D(2,18,21,22) -167.5088 calculate D2E/DX2 analytically ! ! D185 D(2,18,21,23) 76.1849 calculate D2E/DX2 analytically ! ! D186 D(5,18,21,3) -17.8922 calculate D2E/DX2 analytically ! ! D187 D(5,18,21,6) 0.0182 calculate D2E/DX2 analytically ! ! D188 D(5,18,21,10) -66.543 calculate D2E/DX2 analytically ! ! D189 D(5,18,21,22) 174.5814 calculate D2E/DX2 analytically ! ! D190 D(5,18,21,23) 58.2751 calculate D2E/DX2 analytically ! ! D191 D(13,18,21,3) 48.6884 calculate D2E/DX2 analytically ! ! D192 D(13,18,21,6) 66.5988 calculate D2E/DX2 analytically ! ! D193 D(13,18,21,10) 0.0376 calculate D2E/DX2 analytically ! ! D194 D(13,18,21,22) -118.838 calculate D2E/DX2 analytically ! ! D195 D(13,18,21,23) 124.8557 calculate D2E/DX2 analytically ! ! D196 D(19,18,21,3) -76.12 calculate D2E/DX2 analytically ! ! D197 D(19,18,21,6) -58.2095 calculate D2E/DX2 analytically ! ! D198 D(19,18,21,10) -124.7708 calculate D2E/DX2 analytically ! ! D199 D(19,18,21,22) 116.3537 calculate D2E/DX2 analytically ! ! D200 D(19,18,21,23) 0.0474 calculate D2E/DX2 analytically ! ! D201 D(20,18,21,3) 167.5692 calculate D2E/DX2 analytically ! ! D202 D(20,18,21,6) -174.5203 calculate D2E/DX2 analytically ! ! D203 D(20,18,21,10) 118.9184 calculate D2E/DX2 analytically ! ! D204 D(20,18,21,22) 0.0429 calculate D2E/DX2 analytically ! ! D205 D(20,18,21,23) -116.2634 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.508567 -1.141610 -0.206485 2 6 0 0.381699 -0.697044 -1.055904 3 6 0 0.381615 0.696996 -1.056159 4 6 0 1.508325 1.141983 -0.206817 5 1 0 0.005468 -1.343245 -1.837537 6 1 0 0.005309 1.343035 -1.837843 7 8 0 2.069375 0.000283 0.377965 8 8 0 1.936985 -2.242104 0.016066 9 8 0 1.936624 2.242575 0.015478 10 6 0 -1.311212 1.365491 0.298365 11 6 0 -0.934082 0.701293 1.461219 12 6 0 -0.933853 -0.701768 1.460924 13 6 0 -1.310165 -1.365590 0.297546 14 1 0 -1.158575 2.440202 0.232582 15 1 0 -0.428223 1.240913 2.257319 16 1 0 -0.428066 -1.241560 2.256948 17 1 0 -1.157461 -2.440287 0.231585 18 6 0 -2.396736 -0.779290 -0.580481 19 1 0 -2.322570 -1.174783 -1.599034 20 1 0 -3.356261 -1.143059 -0.189812 21 6 0 -2.397700 0.778901 -0.579638 22 1 0 -3.357386 1.141064 -0.187856 23 1 0 -2.324865 1.175518 -1.597837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479521 0.000000 3 C 2.317852 1.394040 0.000000 4 C 2.283593 2.317813 1.479483 0.000000 5 H 2.227172 1.081700 2.216895 3.330793 0.000000 6 H 3.330852 2.216985 1.081667 2.227044 2.686280 7 O 1.400003 2.321744 2.321778 1.400081 3.312586 8 O 1.201731 2.440337 3.493873 3.418402 2.823924 9 O 3.418363 3.493853 2.440343 1.201731 4.474498 10 C 3.806781 2.992331 2.268763 2.873144 3.692286 11 C 3.484833 3.165839 2.840470 2.990302 3.993079 12 C 2.989838 2.839916 3.165865 3.484969 3.489077 13 C 2.872188 2.267418 2.991471 3.806073 2.507981 14 H 4.487294 3.724910 2.659287 2.998466 4.467086 15 H 3.936737 3.922894 3.454102 3.135597 4.861461 16 H 3.135130 3.453579 3.923042 3.937134 4.118628 17 H 2.997695 2.658108 3.724189 4.486788 2.614798 18 C 3.939866 2.820016 3.181969 4.368114 2.769263 19 H 4.076506 2.799338 3.333300 4.688436 2.346279 20 H 4.864857 3.862821 4.255359 5.374561 3.749172 21 C 4.368813 3.182813 2.821059 3.940540 3.443985 22 H 5.374797 4.255926 3.864101 4.865748 4.494666 23 H 4.690431 3.335516 2.801327 4.077917 3.439778 6 7 8 9 10 6 H 0.000000 7 O 3.312576 0.000000 8 O 4.474547 2.275258 0.000000 9 O 2.823818 2.275279 4.484679 0.000000 10 C 2.509406 3.646711 4.862635 3.376054 0.000000 11 C 3.489713 3.268885 4.358334 3.564642 1.391264 12 C 3.993133 3.268800 3.563981 4.358682 2.401563 13 C 3.691478 3.646007 3.375128 4.862104 2.731081 14 H 2.616307 4.048951 5.617238 3.109091 1.087488 15 H 4.119312 3.362905 4.769573 3.409058 2.152368 16 H 4.861611 3.363029 3.408241 4.770235 3.378270 17 H 4.466329 4.048491 3.108267 5.616873 3.809468 18 C 3.443115 4.633843 4.612682 5.316469 2.559457 19 H 3.437362 4.957669 4.678839 5.694358 3.328056 20 H 4.494087 5.573789 5.410059 6.286437 3.273128 21 C 2.770520 4.634437 5.317032 4.613336 1.515069 22 H 3.751129 5.574161 6.286316 5.411212 2.115090 23 H 2.348484 4.959266 5.696331 4.679924 2.158510 11 12 13 14 15 11 C 0.000000 12 C 1.403061 0.000000 13 C 2.401578 1.391301 0.000000 14 H 2.140970 3.381020 3.809364 0.000000 15 H 1.086673 2.159610 3.378223 2.463994 0.000000 16 H 2.159610 1.086669 2.152380 4.264630 2.482473 17 H 3.381039 2.140963 1.087494 4.880489 4.264577 18 C 2.915480 2.512642 1.515030 3.543902 4.001171 19 H 3.848728 3.393467 2.158330 4.216375 4.929056 20 H 3.463306 2.964410 2.115076 4.224689 4.499464 21 C 2.512628 2.915325 2.559497 2.225995 3.484339 22 H 2.963992 3.462372 3.272620 2.588300 3.816916 23 H 3.393669 3.849044 3.328562 2.511990 4.296947 16 17 18 19 20 16 H 0.000000 17 H 2.463952 0.000000 18 C 3.484302 2.225795 0.000000 19 H 4.296766 2.512000 1.095155 0.000000 20 H 3.817154 2.587489 1.098016 1.747979 0.000000 21 C 4.000992 3.543931 1.558192 2.204925 2.182827 22 H 4.498320 4.223941 2.182834 2.902657 2.284124 23 H 4.929450 4.217068 2.204870 2.350302 2.902087 21 22 23 21 C 0.000000 22 H 1.098022 0.000000 23 H 1.095143 1.747951 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.508567 -1.141610 -0.206485 2 6 0 0.381699 -0.697044 -1.055904 3 6 0 0.381615 0.696996 -1.056159 4 6 0 1.508325 1.141983 -0.206817 5 1 0 0.005468 -1.343245 -1.837537 6 1 0 0.005309 1.343035 -1.837843 7 8 0 2.069375 0.000283 0.377965 8 8 0 1.936985 -2.242104 0.016066 9 8 0 1.936624 2.242575 0.015478 10 6 0 -1.311212 1.365491 0.298365 11 6 0 -0.934082 0.701293 1.461219 12 6 0 -0.933853 -0.701768 1.460924 13 6 0 -1.310165 -1.365590 0.297546 14 1 0 -1.158575 2.440202 0.232582 15 1 0 -0.428223 1.240913 2.257319 16 1 0 -0.428066 -1.241560 2.256948 17 1 0 -1.157461 -2.440287 0.231585 18 6 0 -2.396736 -0.779290 -0.580481 19 1 0 -2.322570 -1.174783 -1.599034 20 1 0 -3.356261 -1.143059 -0.189812 21 6 0 -2.397700 0.778901 -0.579638 22 1 0 -3.357386 1.141064 -0.187856 23 1 0 -2.324865 1.175518 -1.597837 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240436 0.8478170 0.6467699 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.0055233741 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) = -0.403434749277E-01 A.U. after 16 cycles Convg = 0.6866D-08 -V/T = 0.9991 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 69 RMS=1.31D-02 Max=9.58D-02 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.77D-03 Max=3.48D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.10D-04 Max=7.44D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.10D-04 Max=1.90D-03 LinEq1: Iter= 4 NonCon= 69 RMS=2.48D-05 Max=3.83D-04 LinEq1: Iter= 5 NonCon= 41 RMS=5.15D-06 Max=6.85D-05 LinEq1: Iter= 6 NonCon= 9 RMS=1.18D-06 Max=1.82D-05 LinEq1: Iter= 7 NonCon= 0 RMS=2.38D-07 Max=2.84D-06 Linear equations converged to 1.000D-06 1.000D-05 after 7 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.56161 -1.46412 -1.44457 -1.39103 -1.23907 Alpha occ. eigenvalues -- -1.18566 -1.17360 -0.97808 -0.89630 -0.86410 Alpha occ. eigenvalues -- -0.84176 -0.81399 -0.68244 -0.66162 -0.65203 Alpha occ. eigenvalues -- -0.65079 -0.63753 -0.60006 -0.59057 -0.56308 Alpha occ. eigenvalues -- -0.56119 -0.55302 -0.54201 -0.52804 -0.51951 Alpha occ. eigenvalues -- -0.47413 -0.47396 -0.45984 -0.45478 -0.44370 Alpha occ. eigenvalues -- -0.43039 -0.42824 -0.37483 -0.33884 Alpha virt. eigenvalues -- -0.04031 -0.01815 0.03450 0.05411 0.06366 Alpha virt. eigenvalues -- 0.06850 0.09564 0.10587 0.11833 0.11978 Alpha virt. eigenvalues -- 0.12764 0.13349 0.14169 0.14229 0.14434 Alpha virt. eigenvalues -- 0.14785 0.15394 0.15642 0.15968 0.16116 Alpha virt. eigenvalues -- 0.16565 0.16647 0.18162 0.18807 0.19650 Alpha virt. eigenvalues -- 0.20121 0.22421 0.22829 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.660598 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.204654 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.205015 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.660584 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.827352 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827336 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 O 6.266865 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.251994 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.251991 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.112814 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.141846 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.141690 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.112985 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.864619 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.854521 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.854532 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.864639 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130480 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.912538 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.904983 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.130485 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.904972 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.912507 Mulliken atomic charges: 1 1 C 0.339402 2 C -0.204654 3 C -0.205015 4 C 0.339416 5 H 0.172648 6 H 0.172664 7 O -0.266865 8 O -0.251994 9 O -0.251991 10 C -0.112814 11 C -0.141846 12 C -0.141690 13 C -0.112985 14 H 0.135381 15 H 0.145479 16 H 0.145468 17 H 0.135361 18 C -0.130480 19 H 0.087462 20 H 0.095017 21 C -0.130485 22 H 0.095028 23 H 0.087493 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.339402 2 C -0.032006 3 C -0.032351 4 C 0.339416 7 O -0.266865 8 O -0.251994 9 O -0.251991 10 C 0.022568 11 C 0.003633 12 C 0.003778 13 C 0.022376 18 C 0.051999 21 C 0.052036 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.339402 2 C -0.204654 3 C -0.205015 4 C 0.339416 5 H 0.172648 6 H 0.172664 7 O -0.266865 8 O -0.251994 9 O -0.251991 10 C -0.112814 11 C -0.141846 12 C -0.141690 13 C -0.112985 14 H 0.135381 15 H 0.145479 16 H 0.145468 17 H 0.135361 18 C -0.130480 19 H 0.087462 20 H 0.095017 21 C -0.130485 22 H 0.095028 23 H 0.087493 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.339402 2 C -0.032006 3 C -0.032351 4 C 0.339416 5 H 0.000000 6 H 0.000000 7 O -0.266865 8 O -0.251994 9 O -0.251991 10 C 0.022568 11 C 0.003633 12 C 0.003778 13 C 0.022376 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C 0.051999 19 H 0.000000 20 H 0.000000 21 C 0.052036 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7945 Y= -0.0010 Z= -2.0204 Tot= 5.2029 N-N= 4.670055233741D+02 E-N=-8.359753253447D+02 KE=-4.716746753980D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 58.310 -0.004 119.371 1.672 -0.013 72.602 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027952555 0.026106085 -0.008239560 2 6 -0.002572406 0.016338332 -0.012606957 3 6 -0.002579554 -0.016323678 -0.012532232 4 6 -0.027940369 -0.026126318 -0.008226403 5 1 -0.008889214 -0.005202420 -0.001930403 6 1 -0.008927084 0.005199309 -0.001924489 7 8 0.031791986 0.000030350 0.016363583 8 8 0.024258173 -0.030838618 0.015552761 9 8 0.024250328 0.030838400 0.015547973 10 6 -0.023047449 -0.018436833 0.010879300 11 6 -0.001117349 0.009818681 -0.025584526 12 6 -0.001076413 -0.009798621 -0.025587611 13 6 -0.023120636 0.018380960 0.010964483 14 1 0.002780119 0.008288515 -0.004873422 15 1 0.002816755 0.004818660 0.008825200 16 1 0.002818177 -0.004823377 0.008825686 17 1 0.002797944 -0.008296258 -0.004868403 18 6 0.028676770 0.023561497 0.017661829 19 1 0.004402185 -0.002757995 -0.016121700 20 1 -0.015271312 -0.003551656 0.008165135 21 6 0.028758201 -0.023542384 0.017645829 22 1 -0.015264208 0.003526789 0.008182090 23 1 0.004407910 0.002790580 -0.016118161 ------------------------------------------------------------------- Cartesian Forces: Max 0.031791986 RMS 0.015912378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039768988 RMS 0.004650628 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01330 0.00022 0.00093 0.00172 0.00214 Eigenvalues --- 0.00391 0.00497 0.00504 0.00567 0.00569 Eigenvalues --- 0.00655 0.00814 0.00826 0.00893 0.01023 Eigenvalues --- 0.01122 0.01359 0.01394 0.01409 0.01628 Eigenvalues --- 0.01678 0.01966 0.02053 0.02141 0.02298 Eigenvalues --- 0.02855 0.03016 0.03315 0.03564 0.03822 Eigenvalues --- 0.04353 0.04373 0.05227 0.05506 0.06185 Eigenvalues --- 0.06332 0.07332 0.07776 0.07867 0.11752 Eigenvalues --- 0.14150 0.16470 0.17861 0.22150 0.25342 Eigenvalues --- 0.25434 0.26958 0.27048 0.28460 0.28862 Eigenvalues --- 0.29882 0.34155 0.34175 0.36369 0.36373 Eigenvalues --- 0.37448 0.37523 0.39656 0.39691 0.46436 Eigenvalues --- 0.63374 1.25779 1.27021 Eigenvectors required to have negative eigenvalues: R8 R14 R9 R16 R4 1 0.31348 0.31323 0.22073 0.22072 0.17193 R21 R7 R15 R24 R22 1 0.17188 0.15991 0.15983 0.15208 0.15203 RFO step: Lambda0=4.782555795D-03 Lambda=-2.04778253D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.526 Iteration 1 RMS(Cart)= 0.01042335 RMS(Int)= 0.00020863 Iteration 2 RMS(Cart)= 0.00015993 RMS(Int)= 0.00011490 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00011490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79589 0.01325 0.00000 0.00837 0.00824 2.80413 R2 2.64562 0.01130 0.00000 0.00870 0.00879 2.65441 R3 2.27094 0.03977 0.00000 0.01721 0.01721 2.28816 R4 5.42765 0.00717 0.00000 -0.04538 -0.04536 5.38229 R5 2.63435 -0.00863 0.00000 0.01201 0.01190 2.64625 R6 2.04412 0.00435 0.00000 0.01020 0.01011 2.05423 R7 5.36666 -0.00611 0.00000 -0.09038 -0.09033 5.27633 R8 4.28480 0.00085 0.00000 -0.09201 -0.09198 4.19282 R9 5.02310 0.00181 0.00000 -0.07297 -0.07282 4.95028 R10 5.32906 -0.00421 0.00000 -0.06219 -0.06240 5.26665 R11 5.28998 -0.00248 0.00000 -0.03688 -0.03666 5.25332 R12 2.79582 0.01326 0.00000 0.00836 0.00823 2.80405 R13 2.04405 0.00436 0.00000 0.01021 0.01012 2.05417 R14 4.28734 0.00083 0.00000 -0.09227 -0.09223 4.19511 R15 5.36771 -0.00612 0.00000 -0.09046 -0.09042 5.27729 R16 5.02532 0.00179 0.00000 -0.07324 -0.07309 4.95223 R17 5.33103 -0.00423 0.00000 -0.06238 -0.06260 5.26843 R18 5.29374 -0.00250 0.00000 -0.03714 -0.03693 5.25681 R19 2.64577 0.01127 0.00000 0.00866 0.00875 2.65452 R20 2.27094 0.03976 0.00000 0.01722 0.01722 2.28816 R21 5.42945 0.00716 0.00000 -0.04562 -0.04561 5.38385 R22 4.73940 0.00249 0.00000 -0.05809 -0.05785 4.68154 R23 5.23315 -0.00069 0.00000 -0.03181 -0.03185 5.20130 R24 4.74209 0.00247 0.00000 -0.05846 -0.05822 4.68387 R25 5.23552 -0.00070 0.00000 -0.03216 -0.03220 5.20333 R26 2.62911 -0.01224 0.00000 0.00157 0.00123 2.63034 R27 2.05505 0.00685 0.00000 0.01329 0.01313 2.06818 R28 2.86306 -0.01073 0.00000 -0.02245 -0.02244 2.84062 R29 2.65140 0.00369 0.00000 -0.00544 -0.00559 2.64581 R30 2.05351 0.01017 0.00000 0.01293 0.01293 2.06644 R31 2.62918 -0.01224 0.00000 0.00157 0.00124 2.63041 R32 2.05351 0.01017 0.00000 0.01293 0.01293 2.06644 R33 2.05507 0.00685 0.00000 0.01329 0.01314 2.06820 R34 2.86299 -0.01071 0.00000 -0.02238 -0.02238 2.84061 R35 2.06954 0.01493 0.00000 0.02376 0.02352 2.09306 R36 2.07495 0.01743 0.00000 0.02497 0.02497 2.09992 R37 2.94456 -0.01603 0.00000 -0.03387 -0.03372 2.91084 R38 2.07496 0.01742 0.00000 0.02498 0.02498 2.09994 R39 2.06952 0.01494 0.00000 0.02376 0.02352 2.09304 A1 1.87516 0.00497 0.00000 0.01435 0.01442 1.88958 A2 2.28235 0.00494 0.00000 0.02779 0.02786 2.31022 A3 2.12564 -0.00990 0.00000 -0.04204 -0.04226 2.08338 A4 1.96434 0.00289 0.00000 0.02061 0.02055 1.98490 A5 1.81930 0.00513 0.00000 0.02938 0.02969 1.84899 A6 1.87615 0.00054 0.00000 -0.00508 -0.00510 1.87105 A7 2.09470 0.00056 0.00000 0.00067 0.00042 2.09512 A8 1.41367 -0.00047 0.00000 0.00293 0.00280 1.41647 A9 1.53667 -0.00087 0.00000 0.01048 0.01043 1.54710 A10 2.27164 -0.00281 0.00000 0.01437 0.01436 2.28599 A11 2.49127 0.00002 0.00000 0.02165 0.02167 2.51293 A12 2.21085 -0.00024 0.00000 -0.00752 -0.00760 2.20325 A13 1.57259 0.00115 0.00000 -0.00162 -0.00165 1.57094 A14 1.87016 -0.00094 0.00000 0.00151 0.00148 1.87164 A15 2.28614 0.00050 0.00000 0.01075 0.01082 2.29696 A16 1.59994 -0.00067 0.00000 -0.00398 -0.00400 1.59594 A17 1.74220 -0.00050 0.00000 -0.00492 -0.00501 1.73720 A18 2.06949 -0.00211 0.00000 0.02094 0.02107 2.09055 A19 1.32515 -0.00114 0.00000 0.00458 0.00454 1.32969 A20 0.95433 -0.00142 0.00000 0.00430 0.00428 0.95861 A21 0.79738 -0.00075 0.00000 0.01576 0.01590 0.81328 A22 0.91995 -0.00313 0.00000 0.00944 0.00955 0.92949 A23 1.29133 -0.00002 0.00000 0.01845 0.01857 1.30990 A24 0.85618 0.00120 0.00000 0.00917 0.00918 0.86536 A25 0.83485 -0.00047 0.00000 0.00957 0.00969 0.84454 A26 0.95535 0.00088 0.00000 0.01117 0.01125 0.96659 A27 1.87614 0.00054 0.00000 -0.00506 -0.00509 1.87105 A28 2.21107 -0.00024 0.00000 -0.00756 -0.00764 2.20343 A29 1.86982 -0.00095 0.00000 0.00155 0.00152 1.87134 A30 1.57217 0.00115 0.00000 -0.00158 -0.00161 1.57056 A31 2.28559 0.00050 0.00000 0.01080 0.01087 2.29647 A32 1.59986 -0.00067 0.00000 -0.00395 -0.00398 1.59589 A33 1.74255 -0.00049 0.00000 -0.00489 -0.00497 1.73758 A34 2.09459 0.00057 0.00000 0.00072 0.00047 2.09506 A35 1.41367 -0.00047 0.00000 0.00293 0.00280 1.41647 A36 1.53649 -0.00087 0.00000 0.01048 0.01042 1.54692 A37 2.27128 -0.00281 0.00000 0.01437 0.01436 2.28563 A38 2.49047 0.00001 0.00000 0.02164 0.02165 2.51211 A39 2.06965 -0.00211 0.00000 0.02087 0.02099 2.09064 A40 1.32556 -0.00114 0.00000 0.00451 0.00447 1.33002 A41 0.95467 -0.00143 0.00000 0.00420 0.00419 0.95886 A42 0.85559 0.00119 0.00000 0.00917 0.00918 0.86478 A43 0.79714 -0.00075 0.00000 0.01578 0.01592 0.81306 A44 0.91966 -0.00313 0.00000 0.00944 0.00955 0.92921 A45 1.29075 -0.00002 0.00000 0.01845 0.01857 1.30932 A46 0.83457 -0.00048 0.00000 0.00958 0.00970 0.84427 A47 0.95473 0.00087 0.00000 0.01116 0.01123 0.96596 A48 1.87517 0.00498 0.00000 0.01435 0.01442 1.88959 A49 2.28243 0.00494 0.00000 0.02778 0.02785 2.31028 A50 2.12556 -0.00990 0.00000 -0.04203 -0.04225 2.08331 A51 1.96410 0.00289 0.00000 0.02064 0.02058 1.98469 A52 1.81933 0.00513 0.00000 0.02935 0.02967 1.84900 A53 1.90734 -0.01056 0.00000 -0.01577 -0.01601 1.89133 A54 0.84301 0.00257 0.00000 0.01251 0.01253 0.85554 A55 1.41397 -0.00179 0.00000 -0.01135 -0.01137 1.40260 A56 1.49924 -0.00160 0.00000 0.00242 0.00239 1.50163 A57 2.17941 0.00266 0.00000 0.01781 0.01780 2.19720 A58 2.17127 0.00102 0.00000 0.00290 0.00292 2.17420 A59 1.45425 -0.00218 0.00000 -0.00362 -0.00365 1.45059 A60 2.07637 -0.00043 0.00000 -0.00143 -0.00150 2.07487 A61 2.08739 0.00017 0.00000 -0.00319 -0.00315 2.08424 A62 2.03557 0.00050 0.00000 0.00054 0.00051 2.03608 A63 1.56902 -0.00115 0.00000 0.00161 0.00164 1.57066 A64 2.02017 0.00033 0.00000 0.01478 0.01478 2.03494 A65 2.06835 -0.00171 0.00000 -0.00560 -0.00561 2.06274 A66 2.09606 0.00127 0.00000 0.00444 0.00449 2.10055 A67 2.09054 0.00086 0.00000 0.00522 0.00503 2.09557 A68 1.56939 -0.00115 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1.32968 -0.00008 0.00000 0.01141 0.01138 1.34106 D186 -0.31228 -0.00097 0.00000 -0.00694 -0.00698 -0.31926 D187 0.00032 0.00000 0.00000 0.00001 0.00001 0.00033 D188 -1.16139 -0.00217 0.00000 0.00913 0.00913 -1.15226 D189 3.04702 -0.00141 0.00000 0.00187 0.00192 3.04894 D190 1.01709 -0.00105 0.00000 0.00448 0.00440 1.02149 D191 0.84977 0.00120 0.00000 -0.01607 -0.01611 0.83366 D192 1.16237 0.00217 0.00000 -0.00912 -0.00912 1.15325 D193 0.00066 0.00000 0.00000 0.00000 0.00000 0.00066 D194 -2.07411 0.00076 0.00000 -0.00726 -0.00721 -2.08132 D195 2.17914 0.00112 0.00000 -0.00465 -0.00473 2.17441 D196 -1.32854 0.00007 0.00000 -0.01143 -0.01139 -1.33994 D197 -1.01595 0.00105 0.00000 -0.00447 -0.00440 -1.02035 D198 -2.17766 -0.00112 0.00000 0.00465 0.00472 -2.17294 D199 2.03076 -0.00037 0.00000 -0.00262 -0.00249 2.02827 D200 0.00083 0.00000 0.00000 -0.00001 -0.00001 0.00082 D201 2.92463 0.00044 0.00000 -0.00878 -0.00888 2.91576 D202 -3.04595 0.00142 0.00000 -0.00183 -0.00188 -3.04784 D203 2.07552 -0.00075 0.00000 0.00729 0.00724 2.08276 D204 0.00075 0.00000 0.00000 0.00003 0.00003 0.00078 D205 -2.02918 0.00037 0.00000 0.00264 0.00251 -2.02667 Item Value Threshold Converged? Maximum Force 0.039769 0.000450 NO RMS Force 0.004651 0.000300 NO Maximum Displacement 0.049822 0.001800 NO RMS Displacement 0.010428 0.001200 NO Predicted change in Energy=-6.412479D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.496009 -1.138844 -0.197495 2 6 0 0.355539 -0.700192 -1.039407 3 6 0 0.355439 0.700146 -1.039634 4 6 0 1.495740 1.139232 -0.197795 5 1 0 -0.012291 -1.342930 -1.835187 6 1 0 -0.012552 1.342718 -1.835433 7 8 0 2.080379 0.000303 0.380353 8 8 0 1.960478 -2.231028 0.042379 9 8 0 1.960051 2.231535 0.041843 10 6 0 -1.304466 1.357436 0.279791 11 6 0 -0.919952 0.699811 1.444740 12 6 0 -0.919723 -0.700290 1.444462 13 6 0 -1.303496 -1.357579 0.279031 14 1 0 -1.155161 2.439370 0.209673 15 1 0 -0.423011 1.247605 2.250187 16 1 0 -0.422829 -1.248251 2.249822 17 1 0 -1.154105 -2.439501 0.208768 18 6 0 -2.391710 -0.770378 -0.575697 19 1 0 -2.325903 -1.160921 -1.610068 20 1 0 -3.359968 -1.139078 -0.173986 21 6 0 -2.392595 0.769970 -0.574871 22 1 0 -3.360977 1.137109 -0.172010 23 1 0 -2.328084 1.161673 -1.608873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483882 0.000000 3 C 2.322064 1.400337 0.000000 4 C 2.278076 2.322035 1.483838 0.000000 5 H 2.235768 1.087049 2.223126 3.334117 0.000000 6 H 3.334179 2.223202 1.087020 2.235668 2.685648 7 O 1.404654 2.341257 2.341273 1.404712 3.330489 8 O 1.210841 2.467702 3.512646 3.410618 2.864575 9 O 3.410582 3.512632 2.467696 1.210842 4.493347 10 C 3.781783 2.954612 2.219955 2.849010 3.665354 11 C 3.451732 3.123759 2.792622 2.954078 3.969201 12 C 2.953661 2.792114 3.123778 3.451855 3.463021 13 C 2.848184 2.218747 2.953841 3.781157 2.477366 14 H 4.471924 3.701252 2.620607 2.980548 4.448977 15 H 3.920322 3.901472 3.424708 3.112228 4.854878 16 H 3.111795 3.424216 3.901599 3.920690 4.106677 17 H 2.979910 2.619573 3.700624 4.471498 2.585335 18 C 3.923413 2.786993 3.150319 4.347607 2.752411 19 H 4.074661 2.779938 3.313392 4.678694 2.331653 20 H 4.856034 3.840126 4.235132 5.363689 3.742737 21 C 4.348244 3.151097 2.787934 3.923989 3.423242 22 H 5.363854 4.235628 3.841284 4.856786 4.486697 23 H 4.680604 3.315518 2.781786 4.075938 3.418647 6 7 8 9 10 6 H 0.000000 7 O 3.330487 0.000000 8 O 4.493405 2.259965 0.000000 9 O 2.864493 2.259970 4.462563 0.000000 10 C 2.478596 3.648164 4.857293 3.387882 0.000000 11 C 3.463559 3.259481 4.342040 3.550875 1.391915 12 C 3.969201 3.259412 3.550289 4.342353 2.395562 13 C 3.664574 3.647563 3.387100 4.856824 2.715015 14 H 2.586631 4.055478 5.616744 3.126645 1.094436 15 H 4.107289 3.364373 4.759866 3.394685 2.161363 16 H 4.854973 3.364499 3.393937 4.760483 3.383476 17 H 4.448268 4.055116 3.125983 5.616441 3.800576 18 C 3.422354 4.637624 4.632176 5.322655 2.538021 19 H 3.416226 4.972478 4.716860 5.710252 3.310140 20 H 4.486080 5.585951 5.435652 6.301604 3.265514 21 C 2.753483 4.638139 5.323178 4.632714 1.503192 22 H 3.744490 5.586214 6.301444 5.436620 2.117051 23 H 2.333623 4.973966 5.712163 4.717793 2.157120 11 12 13 14 15 11 C 0.000000 12 C 1.400101 0.000000 13 C 2.395587 1.391955 0.000000 14 H 2.146341 3.381952 3.800478 0.000000 15 H 1.093515 2.165689 3.383444 2.473873 0.000000 16 H 2.165695 1.093513 2.161375 4.277507 2.495856 17 H 3.381972 2.146329 1.094445 4.878871 4.277457 18 C 2.899947 2.500540 1.503188 3.528220 3.991698 19 H 3.843290 3.394065 2.157009 4.200499 4.931893 20 H 3.457668 2.960862 2.117084 4.220623 4.494284 21 C 2.500485 2.899779 2.538060 2.221182 3.476831 22 H 2.960357 3.456694 3.264986 2.589824 3.809317 23 H 3.394216 3.843597 3.310678 2.513039 4.304536 16 17 18 19 20 16 H 0.000000 17 H 2.473811 0.000000 18 C 3.476839 2.221041 0.000000 19 H 4.304424 2.513174 1.107601 0.000000 20 H 3.809665 2.589099 1.111231 1.769773 0.000000 21 C 3.991501 3.528264 1.540348 2.191899 2.177379 22 H 4.493097 4.219884 2.177372 2.901781 2.276188 23 H 4.932266 4.201249 2.191876 2.322595 2.901230 21 22 23 21 C 0.000000 22 H 1.111239 0.000000 23 H 1.107589 1.769759 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.490686 -1.138871 -0.217875 2 6 0 0.340821 -0.700205 -1.046903 3 6 0 0.340741 0.700133 -1.047137 4 6 0 1.490450 1.139205 -0.218185 5 1 0 -0.035951 -1.342941 -1.838490 6 1 0 -0.036171 1.342707 -1.838749 7 8 0 2.081539 0.000270 0.353354 8 8 0 1.957806 -2.231061 0.016763 9 8 0 1.957446 2.231502 0.016207 10 6 0 -1.304202 1.357457 0.290880 11 6 0 -0.906613 0.699832 1.451431 12 6 0 -0.906410 -0.700268 1.451159 13 6 0 -1.303284 -1.357558 0.290124 14 1 0 -1.155677 2.439388 0.219080 15 1 0 -0.400631 1.247623 2.251233 16 1 0 -0.400494 -1.248233 2.250879 17 1 0 -1.154710 -2.439482 0.218191 18 6 0 -2.401037 -0.770344 -0.552308 19 1 0 -2.346880 -1.160894 -1.587352 20 1 0 -3.364719 -1.139026 -0.139725 21 6 0 -2.401888 0.770004 -0.551480 22 1 0 -3.365669 1.137161 -0.137750 23 1 0 -2.349010 1.161700 -1.586145 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2388650 0.8504266 0.6484943 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.6054759522 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) = -0.468023227599E-01 A.U. after 14 cycles Convg = 0.9953D-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 -0.015910966 0.011829956 -0.003181439 2 6 -0.001264583 0.007958717 -0.006374395 3 6 -0.001276333 -0.007945349 -0.006319732 4 6 -0.015905490 -0.011839365 -0.003176309 5 1 -0.005806273 -0.002951571 -0.000249163 6 1 -0.005839396 0.002948554 -0.000238106 7 8 0.017813251 0.000015367 0.005862788 8 8 0.013036014 -0.014455619 0.008910733 9 8 0.013030613 0.014456662 0.008909847 10 6 -0.014016105 -0.007904856 0.006226666 11 6 0.002072859 0.004289578 -0.013639600 12 6 0.002097488 -0.004277678 -0.013641412 13 6 -0.014077700 0.007867601 0.006285027 14 1 0.001829112 0.004344107 -0.003874221 15 1 0.000745336 0.002429873 0.004907203 16 1 0.000746790 -0.002432226 0.004907044 17 1 0.001840232 -0.004349754 -0.003869704 18 6 0.015554476 0.011956968 0.008333047 19 1 0.002755532 -0.001315159 -0.008545839 20 1 -0.007896582 -0.001654811 0.004490583 21 6 0.015600075 -0.011948282 0.008324709 22 1 -0.007892319 0.001644571 0.004497766 23 1 0.002763969 0.001332716 -0.008545492 ------------------------------------------------------------------- Cartesian Forces: Max 0.017813251 RMS 0.008310733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019804797 RMS 0.002376704 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 --- -0.01569 0.00022 0.00093 0.00178 0.00214 Eigenvalues --- 0.00391 0.00500 0.00504 0.00568 0.00569 Eigenvalues --- 0.00655 0.00820 0.00826 0.00892 0.01021 Eigenvalues --- 0.01122 0.01359 0.01393 0.01474 0.01628 Eigenvalues --- 0.01677 0.01968 0.02053 0.02140 0.02298 Eigenvalues --- 0.02854 0.03016 0.03313 0.03564 0.03821 Eigenvalues --- 0.04352 0.04372 0.05227 0.05506 0.06184 Eigenvalues --- 0.06331 0.07331 0.07793 0.07866 0.11753 Eigenvalues --- 0.14149 0.16467 0.17859 0.22149 0.25338 Eigenvalues --- 0.25446 0.26939 0.27045 0.28446 0.28858 Eigenvalues --- 0.29875 0.34151 0.34206 0.36368 0.36386 Eigenvalues --- 0.37447 0.37481 0.39653 0.39690 0.46435 Eigenvalues --- 0.63348 1.25779 1.26962 Eigenvectors required to have negative eigenvalues: R8 R14 R9 R16 R4 1 0.31407 0.31382 0.21957 0.21954 0.17497 R21 R7 R15 R24 R22 1 0.17492 0.15606 0.15597 0.15150 0.15145 RFO step: Lambda0=1.430314962D-03 Lambda=-8.10984181D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.719 Iteration 1 RMS(Cart)= 0.01145217 RMS(Int)= 0.00020960 Iteration 2 RMS(Cart)= 0.00017243 RMS(Int)= 0.00011879 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00011879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80413 0.00680 0.00000 0.00592 0.00571 2.80984 R2 2.65441 0.00591 0.00000 0.00584 0.00601 2.66042 R3 2.28816 0.01980 0.00000 0.01247 0.01247 2.30062 R4 5.38229 0.00371 0.00000 -0.04292 -0.04290 5.33939 R5 2.64625 -0.00354 0.00000 0.01187 0.01170 2.65795 R6 2.05423 0.00241 0.00000 0.00752 0.00741 2.06164 R7 5.27633 -0.00346 0.00000 -0.10027 -0.10024 5.17609 R8 4.19282 0.00040 0.00000 -0.07535 -0.07527 4.11756 R9 4.95028 0.00082 0.00000 -0.06724 -0.06704 4.88324 R10 5.26665 -0.00239 0.00000 -0.06004 -0.06009 5.20656 R11 5.25332 -0.00149 0.00000 -0.04599 -0.04584 5.20748 R12 2.80405 0.00681 0.00000 0.00592 0.00571 2.80976 R13 2.05417 0.00241 0.00000 0.00753 0.00742 2.06159 R14 4.19511 0.00038 0.00000 -0.07596 -0.07588 4.11923 R15 5.27729 -0.00346 0.00000 -0.10052 -0.10050 5.17679 R16 4.95223 0.00081 0.00000 -0.06782 -0.06762 4.88461 R17 5.26843 -0.00241 0.00000 -0.06043 -0.06049 5.20795 R18 5.25681 -0.00150 0.00000 -0.04647 -0.04632 5.21049 R19 2.65452 0.00590 0.00000 0.00581 0.00598 2.66050 R20 2.28816 0.01980 0.00000 0.01247 0.01247 2.30063 R21 5.38385 0.00370 0.00000 -0.04348 -0.04346 5.34039 R22 4.68154 0.00099 0.00000 -0.06904 -0.06888 4.61266 R23 5.20130 -0.00076 0.00000 -0.05568 -0.05571 5.14559 R24 4.68387 0.00097 0.00000 -0.06985 -0.06969 4.61418 R25 5.20333 -0.00077 0.00000 -0.05640 -0.05643 5.14690 R26 2.63034 -0.00557 0.00000 0.00254 0.00218 2.63252 R27 2.06818 0.00365 0.00000 0.00993 0.00975 2.07793 R28 2.84062 -0.00535 0.00000 -0.01686 -0.01692 2.82370 R29 2.64581 0.00175 0.00000 -0.00540 -0.00558 2.64023 R30 2.06644 0.00517 0.00000 0.00926 0.00926 2.07571 R31 2.63041 -0.00557 0.00000 0.00253 0.00218 2.63259 R32 2.06644 0.00517 0.00000 0.00927 0.00927 2.07570 R33 2.06820 0.00365 0.00000 0.00994 0.00975 2.07795 R34 2.84061 -0.00534 0.00000 -0.01682 -0.01689 2.82372 R35 2.09306 0.00770 0.00000 0.01785 0.01762 2.11068 R36 2.09992 0.00905 0.00000 0.01888 0.01888 2.11880 R37 2.91084 -0.00762 0.00000 -0.02388 -0.02374 2.88710 R38 2.09994 0.00905 0.00000 0.01888 0.01888 2.11882 R39 2.09304 0.00771 0.00000 0.01784 0.01762 2.11066 A1 1.88958 0.00254 0.00000 0.01087 0.01089 1.90048 A2 2.31022 0.00289 0.00000 0.02606 0.02609 2.33631 A3 2.08338 -0.00543 0.00000 -0.03698 -0.03709 2.04629 A4 1.98490 0.00171 0.00000 0.02821 0.02801 2.01291 A5 1.84899 0.00283 0.00000 0.01752 0.01793 1.86692 A6 1.87105 0.00019 0.00000 -0.00357 -0.00366 1.86738 A7 2.09512 0.00036 0.00000 0.00264 0.00267 2.09779 A8 1.41647 -0.00043 0.00000 -0.00345 -0.00362 1.41286 A9 1.54710 -0.00042 0.00000 0.00784 0.00785 1.55495 A10 2.28599 -0.00143 0.00000 0.01090 0.01090 2.29689 A11 2.51293 0.00011 0.00000 0.01703 0.01707 2.53001 A12 2.20325 0.00004 0.00000 -0.00263 -0.00258 2.20067 A13 1.57094 0.00050 0.00000 -0.00169 -0.00173 1.56922 A14 1.87164 -0.00048 0.00000 0.00272 0.00270 1.87434 A15 2.29696 0.00033 0.00000 0.01139 0.01142 2.30838 A16 1.59594 -0.00038 0.00000 -0.00315 -0.00316 1.59278 A17 1.73720 -0.00029 0.00000 -0.00378 -0.00382 1.73337 A18 2.09055 -0.00110 0.00000 0.00992 0.01001 2.10056 A19 1.32969 -0.00087 0.00000 -0.00948 -0.00955 1.32014 A20 0.95861 -0.00087 0.00000 -0.00700 -0.00701 0.95161 A21 0.81328 -0.00016 0.00000 0.01838 0.01852 0.83181 A22 0.92949 -0.00139 0.00000 0.01330 0.01344 0.94294 A23 1.30990 0.00025 0.00000 0.02136 0.02153 1.33144 A24 0.86536 0.00070 0.00000 0.00930 0.00935 0.87471 A25 0.84454 -0.00015 0.00000 0.00892 0.00900 0.85354 A26 0.96659 0.00052 0.00000 0.00915 0.00919 0.97579 A27 1.87105 0.00019 0.00000 -0.00356 -0.00365 1.86740 A28 2.20343 0.00004 0.00000 -0.00269 -0.00264 2.20080 A29 1.87134 -0.00048 0.00000 0.00284 0.00283 1.87416 A30 1.57056 0.00050 0.00000 -0.00158 -0.00161 1.56895 A31 2.29647 0.00033 0.00000 0.01157 0.01160 2.30806 A32 1.59589 -0.00038 0.00000 -0.00306 -0.00307 1.59282 A33 1.73758 -0.00029 0.00000 -0.00372 -0.00376 1.73382 A34 2.09506 0.00036 0.00000 0.00271 0.00274 2.09780 A35 1.41647 -0.00043 0.00000 -0.00346 -0.00362 1.41284 A36 1.54692 -0.00042 0.00000 0.00781 0.00782 1.55474 A37 2.28563 -0.00143 0.00000 0.01092 0.01092 2.29655 A38 2.51211 0.00011 0.00000 0.01705 0.01709 2.52921 A39 2.09064 -0.00110 0.00000 0.00980 0.00988 2.10053 A40 1.33002 -0.00087 0.00000 -0.00963 -0.00970 1.32033 A41 0.95886 -0.00088 0.00000 -0.00720 -0.00720 0.95165 A42 0.86478 0.00069 0.00000 0.00936 0.00941 0.87418 A43 0.81306 -0.00016 0.00000 0.01843 0.01858 0.83164 A44 0.92921 -0.00139 0.00000 0.01334 0.01348 0.94269 A45 1.30932 0.00025 0.00000 0.02143 0.02160 1.33092 A46 0.84427 -0.00015 0.00000 0.00897 0.00905 0.85332 A47 0.96596 0.00051 0.00000 0.00920 0.00924 0.97520 A48 1.88959 0.00254 0.00000 0.01087 0.01089 1.90048 A49 2.31028 0.00289 0.00000 0.02605 0.02608 2.33636 A50 2.08331 -0.00544 0.00000 -0.03696 -0.03707 2.04623 A51 1.98469 0.00171 0.00000 0.02827 0.02807 2.01276 A52 1.84900 0.00283 0.00000 0.01748 0.01790 1.86689 A53 1.89133 -0.00518 0.00000 -0.00849 -0.00915 1.88218 A54 0.85554 0.00139 0.00000 0.01278 0.01287 0.86841 A55 1.40260 -0.00130 0.00000 -0.02259 -0.02259 1.38001 A56 1.50163 -0.00082 0.00000 0.00037 0.00044 1.50207 A57 2.19720 0.00126 0.00000 0.01106 0.01101 2.20821 A58 2.17420 0.00025 0.00000 -0.00864 -0.00854 2.16566 A59 1.45059 -0.00132 0.00000 -0.01002 -0.01005 1.44054 A60 2.07487 -0.00007 0.00000 0.00615 0.00595 2.08083 A61 2.08424 0.00017 0.00000 0.00239 0.00244 2.08669 A62 2.03608 0.00027 0.00000 -0.00245 -0.00240 2.03368 A63 1.57066 -0.00050 0.00000 0.00168 0.00171 1.57237 A64 2.03494 0.00030 0.00000 0.01676 0.01677 2.05172 A65 2.06274 -0.00078 0.00000 -0.00166 -0.00169 2.06105 A66 2.10055 0.00072 0.00000 0.00446 0.00434 2.10489 A67 2.09557 0.00034 0.00000 0.00350 0.00323 2.09881 A68 1.57101 -0.00050 0.00000 0.00160 0.00163 1.57264 A69 2.03494 0.00030 0.00000 0.01674 0.01675 2.05169 A70 2.06273 -0.00078 0.00000 -0.00165 -0.00168 2.06104 A71 2.09558 0.00034 0.00000 0.00351 0.00324 2.09882 A72 2.10052 0.00071 0.00000 0.00446 0.00434 2.10485 A73 0.85591 0.00139 0.00000 0.01265 0.01274 0.86865 A74 1.40283 -0.00130 0.00000 -0.02269 -0.02269 1.38014 A75 1.50175 -0.00082 0.00000 0.00039 0.00047 1.50222 A76 2.19744 0.00126 0.00000 0.01093 0.01088 2.20832 A77 2.17492 0.00025 0.00000 -0.00886 -0.00876 2.16615 A78 1.45042 -0.00132 0.00000 -0.00997 -0.01001 1.44041 A79 2.07478 -0.00007 0.00000 0.00615 0.00595 2.08073 A80 2.08427 0.00017 0.00000 0.00242 0.00247 2.08675 A81 2.03586 0.00027 0.00000 -0.00237 -0.00233 2.03353 A82 2.75824 0.00020 0.00000 -0.00408 -0.00411 2.75413 A83 1.54627 0.00037 0.00000 0.00302 0.00303 1.54929 A84 0.98597 -0.00077 0.00000 -0.00190 -0.00189 0.98408 A85 2.58614 -0.00039 0.00000 -0.00398 -0.00399 2.58214 A86 1.78110 0.00072 0.00000 0.00571 0.00575 1.78685 A87 1.92865 0.00063 0.00000 -0.00268 -0.00266 1.92599 A88 1.87091 -0.00052 0.00000 0.00301 0.00304 1.87395 A89 1.97224 0.00089 0.00000 0.00502 0.00492 1.97716 A90 1.84666 0.00070 0.00000 0.00469 0.00473 1.85139 A91 1.93172 -0.00124 0.00000 -0.00794 -0.00792 1.92380 A92 1.90827 -0.00046 0.00000 -0.00172 -0.00175 1.90652 A93 1.54509 0.00038 0.00000 0.00319 0.00320 1.54829 A94 2.75895 0.00020 0.00000 -0.00425 -0.00428 2.75468 A95 1.77958 0.00073 0.00000 0.00591 0.00595 1.78553 A96 2.58773 -0.00039 0.00000 -0.00416 -0.00417 2.58357 A97 0.98688 -0.00078 0.00000 -0.00200 -0.00199 0.98489 A98 1.97219 0.00090 0.00000 0.00506 0.00495 1.97714 A99 1.87085 -0.00052 0.00000 0.00298 0.00301 1.87387 A100 1.92881 0.00062 0.00000 -0.00274 -0.00271 1.92610 A101 1.90825 -0.00046 0.00000 -0.00175 -0.00177 1.90648 A102 1.93170 -0.00124 0.00000 -0.00790 -0.00789 1.92381 A103 1.84664 0.00070 0.00000 0.00472 0.00477 1.85141 D1 0.08854 -0.00085 0.00000 -0.02182 -0.02179 0.06675 D2 2.76529 0.00026 0.00000 -0.02949 -0.02943 2.73586 D3 -1.43423 -0.00121 0.00000 -0.01953 -0.01945 -1.45368 D4 -2.24092 -0.00108 0.00000 -0.03634 -0.03635 -2.27727 D5 -1.79092 0.00036 0.00000 -0.02017 -0.02000 -1.81092 D6 -2.28704 -0.00076 0.00000 -0.03595 -0.03612 -2.32316 D7 -3.04874 0.00034 0.00000 -0.00930 -0.00935 -3.05808 D8 -0.37199 0.00146 0.00000 -0.01697 -0.01698 -0.38897 D9 1.71168 -0.00002 0.00000 -0.00702 -0.00701 1.70467 D10 0.90498 0.00011 0.00000 -0.02383 -0.02390 0.88108 D11 1.35499 0.00155 0.00000 -0.00766 -0.00756 1.34743 D12 0.85886 0.00043 0.00000 -0.02344 -0.02368 0.83519 D13 -0.14476 0.00193 0.00000 0.03650 0.03628 -0.10848 D14 2.99318 0.00094 0.00000 0.02605 0.02634 3.01952 D15 -1.08623 0.00170 0.00000 0.04560 0.04548 -1.04075 D16 2.17581 0.00160 0.00000 -0.00956 -0.00983 2.16598 D17 -0.53859 0.00094 0.00000 -0.01259 -0.01286 -0.55145 D18 -2.63612 0.00059 0.00000 -0.02289 -0.02313 -2.65924 D19 1.54697 0.00047 0.00000 -0.02391 -0.02430 1.52267 D20 -1.78519 -0.00194 0.00000 -0.02183 -0.02168 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0.00000 -0.00271 -0.00290 2.96710 D167 -0.62493 0.00080 0.00000 0.01167 0.01157 -0.61336 D168 -1.33295 0.00019 0.00000 -0.01859 -0.01854 -1.35149 D169 -1.72293 0.00022 0.00000 -0.01785 -0.01782 -1.74075 D170 0.06354 -0.00153 0.00000 -0.03317 -0.03326 0.03028 D171 2.75179 -0.00056 0.00000 -0.01879 -0.01879 2.73300 D172 1.02633 0.00013 0.00000 0.00490 0.00498 1.03130 D173 3.03071 0.00100 0.00000 0.01074 0.01090 3.04162 D174 -1.14894 0.00062 0.00000 0.01369 0.01381 -1.13513 D175 2.76930 -0.00070 0.00000 -0.01764 -0.01764 2.75166 D176 -1.50950 0.00017 0.00000 -0.01179 -0.01172 -1.52121 D177 0.59404 -0.00021 0.00000 -0.00885 -0.00882 0.58522 D178 -0.81577 0.00016 0.00000 -0.00144 -0.00149 -0.81726 D179 1.18861 0.00102 0.00000 0.00441 0.00444 1.19305 D180 -2.99104 0.00065 0.00000 0.00735 0.00734 -2.98370 D181 0.00030 0.00000 0.00000 -0.00002 -0.00002 0.00028 D182 0.31989 0.00051 0.00000 0.00556 0.00560 0.32550 D183 -0.83270 -0.00065 0.00000 0.01109 0.01110 -0.82160 D184 -2.91468 -0.00025 0.00000 0.00528 0.00533 -2.90935 D185 1.34106 -0.00012 0.00000 0.00514 0.00511 1.34617 D186 -0.31926 -0.00051 0.00000 -0.00558 -0.00562 -0.32488 D187 0.00033 0.00000 0.00000 0.00001 0.00001 0.00034 D188 -1.15226 -0.00116 0.00000 0.00554 0.00550 -1.14676 D189 3.04894 -0.00076 0.00000 -0.00027 -0.00027 3.04868 D190 1.02149 -0.00063 0.00000 -0.00042 -0.00049 1.02101 D191 0.83366 0.00065 0.00000 -0.01111 -0.01112 0.82254 D192 1.15325 0.00116 0.00000 -0.00552 -0.00549 1.14776 D193 0.00066 0.00000 0.00000 0.00001 0.00001 0.00067 D194 -2.08132 0.00040 0.00000 -0.00580 -0.00576 -2.08709 D195 2.17441 0.00053 0.00000 -0.00594 -0.00598 2.16843 D196 -1.33994 0.00012 0.00000 -0.00518 -0.00515 -1.34509 D197 -1.02035 0.00063 0.00000 0.00040 0.00047 -1.01987 D198 -2.17294 -0.00053 0.00000 0.00593 0.00597 -2.16697 D199 2.02827 -0.00013 0.00000 0.00013 0.00020 2.02847 D200 0.00082 0.00000 0.00000 -0.00002 -0.00002 0.00080 D201 2.91576 0.00025 0.00000 -0.00527 -0.00532 2.91044 D202 -3.04784 0.00076 0.00000 0.00031 0.00031 -3.04753 D203 2.08276 -0.00040 0.00000 0.00584 0.00580 2.08856 D204 0.00078 0.00000 0.00000 0.00003 0.00003 0.00081 D205 -2.02667 0.00013 0.00000 -0.00011 -0.00018 -2.02686 Item Value Threshold Converged? Maximum Force 0.019805 0.000450 NO RMS Force 0.002377 0.000300 NO Maximum Displacement 0.069364 0.001800 NO RMS Displacement 0.011463 0.001200 NO Predicted change in Energy=-3.433853D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.480242 -1.137613 -0.186490 2 6 0 0.330907 -0.703281 -1.023910 3 6 0 0.330745 0.703247 -1.024066 4 6 0 1.479898 1.138046 -0.186719 5 1 0 -0.038745 -1.346039 -1.824184 6 1 0 -0.039230 1.345842 -1.824288 7 8 0 2.094008 0.000341 0.370602 8 8 0 1.968887 -2.220623 0.078974 9 8 0 1.968310 2.221211 0.078549 10 6 0 -1.301212 1.354389 0.266002 11 6 0 -0.895012 0.698320 1.425839 12 6 0 -0.894810 -0.698828 1.425596 13 6 0 -1.300422 -1.354623 0.265353 14 1 0 -1.153308 2.440901 0.184018 15 1 0 -0.406728 1.251647 2.239428 16 1 0 -0.406548 -1.252312 2.239090 17 1 0 -1.152405 -2.441123 0.183254 18 6 0 -2.386600 -0.764108 -0.573869 19 1 0 -2.322204 -1.149688 -1.620149 20 1 0 -3.363298 -1.134187 -0.166138 21 6 0 -2.387361 0.763677 -0.573093 22 1 0 -3.364117 1.132329 -0.164189 23 1 0 -2.324186 1.150390 -1.619015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486905 0.000000 3 C 2.326294 1.406528 0.000000 4 C 2.275659 2.326275 1.486860 0.000000 5 H 2.243391 1.090972 2.230760 3.340397 0.000000 6 H 3.340468 2.230809 1.090947 2.243337 2.691881 7 O 1.407836 2.355478 2.355477 1.407875 3.343421 8 O 1.217438 2.490313 3.528346 3.404461 2.901292 9 O 3.404431 3.528336 2.490299 1.217439 4.513749 10 C 3.761822 2.926037 2.179803 2.826010 3.640743 11 C 3.407651 3.077115 2.739441 2.904118 3.933859 12 C 2.903830 2.739066 3.077116 3.407772 3.422396 13 C 2.825481 2.178917 2.925429 3.761376 2.440915 14 H 4.458545 3.680742 2.584824 2.961191 4.428999 15 H 3.892853 3.874949 3.390428 3.075460 4.836975 16 H 3.075154 3.390051 3.875048 3.893204 4.080963 17 H 2.960858 2.584097 3.680275 4.458291 2.543472 18 C 3.904105 2.755192 3.120862 4.326418 2.722931 19 H 4.063756 2.755681 3.290414 4.663092 2.300949 20 H 4.843583 3.816884 4.214043 5.349768 3.721108 21 C 4.326976 3.121567 2.755926 3.904502 3.395898 22 H 5.349855 4.214473 3.817788 4.844071 4.467212 23 H 4.664843 3.292380 2.757274 4.064811 3.390796 6 7 8 9 10 6 H 0.000000 7 O 3.343445 0.000000 8 O 4.513824 2.243520 0.000000 9 O 2.901254 2.243514 4.441833 0.000000 10 C 2.441717 3.656762 4.848632 3.387668 0.000000 11 C 3.422714 3.245758 4.305368 3.511837 1.393071 12 C 3.933756 3.245749 3.511412 4.305650 2.392806 13 C 3.640015 3.656386 3.387193 4.848307 2.709012 14 H 2.544330 4.066473 5.611500 3.131115 1.099593 15 H 4.081387 3.363326 4.729458 3.354141 2.169117 16 H 4.836979 3.363505 3.353568 4.730037 3.389452 17 H 4.428373 4.066331 3.130808 5.611344 3.799329 18 C 3.394936 4.642442 4.638740 5.320059 2.524179 19 H 3.388408 4.978814 4.737867 5.714634 3.297028 20 H 4.466479 5.599771 5.447258 6.304332 3.260668 21 C 2.723623 4.642835 5.320539 4.639064 1.494236 22 H 3.722417 5.599869 6.304153 5.447877 2.118951 23 H 2.302469 4.980124 5.716413 4.738555 2.154386 11 12 13 14 15 11 C 0.000000 12 C 1.397148 0.000000 13 C 2.392835 1.393108 0.000000 14 H 2.155324 3.386183 3.799244 0.000000 15 H 1.098417 2.169078 3.389440 2.489260 0.000000 16 H 2.169087 1.098416 2.169128 4.291945 2.503959 17 H 3.386204 2.155310 1.099606 4.882024 4.291904 18 C 2.891775 2.495507 1.494251 3.516744 3.987205 19 H 3.837976 3.393713 2.154334 4.184933 4.932727 20 H 3.461923 2.969273 2.119017 4.217572 4.496694 21 C 2.495417 2.891606 2.524207 2.215668 3.474377 22 H 2.968675 3.460928 3.260103 2.592544 3.812841 23 H 3.393824 3.838278 3.297579 2.507449 4.309812 16 17 18 19 20 16 H 0.000000 17 H 2.489184 0.000000 18 C 3.474433 2.215593 0.000000 19 H 4.309756 2.507687 1.116925 0.000000 20 H 3.813324 2.591949 1.121222 1.788369 0.000000 21 C 3.987005 3.516806 1.527786 2.182095 2.172545 22 H 4.495494 4.216864 2.172521 2.900518 2.266517 23 H 4.933081 4.185715 2.182093 2.300079 2.899982 21 22 23 21 C 0.000000 22 H 1.121231 0.000000 23 H 1.116911 1.788379 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.470487 -1.137686 -0.230852 2 6 0 0.300779 -0.703316 -1.039550 3 6 0 0.300674 0.703212 -1.039723 4 6 0 1.470237 1.137973 -0.231108 5 1 0 -0.088613 -1.346070 -1.830410 6 1 0 -0.088984 1.345811 -1.830545 7 8 0 2.097915 0.000249 0.310847 8 8 0 1.965512 -2.220713 0.022443 9 8 0 1.965117 2.221120 0.021961 10 6 0 -1.298796 1.354444 0.290366 11 6 0 -0.864016 0.698375 1.439795 12 6 0 -0.863881 -0.698774 1.439569 13 6 0 -1.298139 -1.354568 0.289741 14 1 0 -1.152921 2.440948 0.204726 15 1 0 -0.355704 1.251692 2.241030 16 1 0 -0.355640 -1.252267 2.240727 17 1 0 -1.152249 -2.441076 0.204017 18 6 0 -2.404749 -0.764018 -0.522325 19 1 0 -2.366308 -1.149616 -1.569873 20 1 0 -3.371062 -1.134048 -0.090518 21 6 0 -2.405424 0.763767 -0.521555 22 1 0 -3.371734 1.132467 -0.088585 23 1 0 -2.368162 1.150462 -1.568726 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2526608 0.8563015 0.6513832 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4365755793 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) = -0.502682369806E-01 A.U. after 15 cycles Convg = 0.2775D-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 -0.005113942 0.002848721 -0.000168287 2 6 -0.001290243 0.001824785 -0.001436965 3 6 -0.001304722 -0.001817491 -0.001405624 4 6 -0.005109538 -0.002850082 -0.000166707 5 1 -0.002666589 -0.000990128 0.000304286 6 1 -0.002688427 0.000989157 0.000312758 7 8 0.006417005 0.000005224 -0.000500013 8 8 0.004028241 -0.004570643 0.003599943 9 8 0.004024568 0.004572115 0.003601072 10 6 -0.004772978 -0.001422923 0.001489281 11 6 0.002275344 0.000628378 -0.004018308 12 6 0.002282477 -0.000626733 -0.004024497 13 6 -0.004811277 0.001405006 0.001523863 14 1 0.000831482 0.001538055 -0.002133674 15 1 -0.000251103 0.000826363 0.001816240 16 1 -0.000250176 -0.000826787 0.001815944 17 1 0.000835960 -0.001539053 -0.002131417 18 6 0.005056223 0.003501830 0.002272151 19 1 0.001330032 -0.000510000 -0.003116380 20 1 -0.002617242 -0.000449906 0.001607604 21 6 0.005073319 -0.003502770 0.002271929 22 1 -0.002615940 0.000450526 0.001606256 23 1 0.001337527 0.000516355 -0.003119454 ------------------------------------------------------------------- Cartesian Forces: Max 0.006417005 RMS 0.002667307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006467754 RMS 0.000778643 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.01764 0.00022 0.00093 0.00196 0.00214 Eigenvalues --- 0.00391 0.00495 0.00503 0.00561 0.00569 Eigenvalues --- 0.00655 0.00825 0.00839 0.00892 0.01019 Eigenvalues --- 0.01121 0.01358 0.01393 0.01583 0.01622 Eigenvalues --- 0.01676 0.01974 0.02052 0.02137 0.02297 Eigenvalues --- 0.02853 0.03013 0.03308 0.03562 0.03820 Eigenvalues --- 0.04349 0.04370 0.05225 0.05504 0.06180 Eigenvalues --- 0.06329 0.07329 0.07807 0.07864 0.11754 Eigenvalues --- 0.14146 0.16457 0.17854 0.22146 0.25329 Eigenvalues --- 0.25445 0.26918 0.27040 0.28433 0.28852 Eigenvalues --- 0.29864 0.34132 0.34226 0.36356 0.36394 Eigenvalues --- 0.37446 0.37453 0.39640 0.39685 0.46429 Eigenvalues --- 0.63331 1.25778 1.26923 Eigenvectors required to have negative eigenvalues: R8 R14 R16 R9 R21 1 0.31395 0.31381 0.22061 0.22058 0.17781 R4 R7 R15 R24 R22 1 0.17778 0.15510 0.15504 0.15343 0.15330 RFO step: Lambda0=4.014421496D-05 Lambda=-1.94235302D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01037868 RMS(Int)= 0.00025449 Iteration 2 RMS(Cart)= 0.00023855 RMS(Int)= 0.00014528 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00014528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80984 0.00247 0.00000 0.00414 0.00389 2.81373 R2 2.66042 0.00216 0.00000 0.00243 0.00276 2.66318 R3 2.30062 0.00647 0.00000 0.00593 0.00593 2.30656 R4 5.33939 0.00111 0.00000 -0.00223 -0.00230 5.33708 R5 2.65795 -0.00003 0.00000 0.00263 0.00221 2.66016 R6 2.06164 0.00096 0.00000 0.00342 0.00354 2.06517 R7 5.17609 -0.00112 0.00000 -0.04874 -0.04871 5.12738 R8 4.11756 -0.00013 0.00000 -0.01907 -0.01900 4.09855 R9 4.88324 0.00010 0.00000 -0.02969 -0.02960 4.85363 R10 5.20656 -0.00089 0.00000 -0.03519 -0.03517 5.17139 R11 5.20748 -0.00062 0.00000 -0.04682 -0.04683 5.16065 R12 2.80976 0.00247 0.00000 0.00417 0.00391 2.81367 R13 2.06159 0.00097 0.00000 0.00344 0.00355 2.06515 R14 4.11923 -0.00014 0.00000 -0.02012 -0.02005 4.09918 R15 5.17679 -0.00113 0.00000 -0.04917 -0.04914 5.12765 R16 4.88461 0.00010 0.00000 -0.03063 -0.03054 4.85407 R17 5.20795 -0.00090 0.00000 -0.03592 -0.03589 5.17205 R18 5.21049 -0.00063 0.00000 -0.04784 -0.04784 5.16265 R19 2.66050 0.00215 0.00000 0.00239 0.00272 2.66321 R20 2.30063 0.00647 0.00000 0.00593 0.00593 2.30656 R21 5.34039 0.00110 0.00000 -0.00321 -0.00327 5.33711 R22 4.61266 -0.00001 0.00000 -0.05865 -0.05869 4.55397 R23 5.14559 -0.00050 0.00000 -0.07785 -0.07783 5.06777 R24 4.61418 -0.00001 0.00000 -0.05986 -0.05989 4.55429 R25 5.14690 -0.00051 0.00000 -0.07902 -0.07899 5.06791 R26 2.63252 -0.00093 0.00000 -0.00039 -0.00051 2.63202 R27 2.07793 0.00133 0.00000 0.00493 0.00492 2.08285 R28 2.82370 -0.00138 0.00000 -0.00705 -0.00702 2.81667 R29 2.64023 0.00057 0.00000 0.00045 0.00023 2.64046 R30 2.07571 0.00165 0.00000 0.00416 0.00416 2.07987 R31 2.63259 -0.00093 0.00000 -0.00042 -0.00054 2.63206 R32 2.07570 0.00165 0.00000 0.00416 0.00416 2.07987 R33 2.07795 0.00133 0.00000 0.00493 0.00491 2.08287 R34 2.82372 -0.00137 0.00000 -0.00705 -0.00702 2.81670 R35 2.11068 0.00258 0.00000 0.00928 0.00920 2.11988 R36 2.11880 0.00301 0.00000 0.00916 0.00916 2.12796 R37 2.88710 -0.00167 0.00000 -0.00812 -0.00789 2.87921 R38 2.11882 0.00301 0.00000 0.00916 0.00916 2.12798 R39 2.11066 0.00258 0.00000 0.00927 0.00919 2.11985 A1 1.90048 0.00065 0.00000 0.00371 0.00362 1.90410 A2 2.33631 0.00099 0.00000 0.01407 0.01393 2.35024 A3 2.04629 -0.00164 0.00000 -0.01779 -0.01756 2.02873 A4 2.01291 0.00060 0.00000 0.03429 0.03399 2.04690 A5 1.86692 0.00089 0.00000 -0.00901 -0.00857 1.85835 A6 1.86738 0.00002 0.00000 -0.00009 -0.00033 1.86705 A7 2.09779 0.00016 0.00000 0.00640 0.00649 2.10428 A8 1.41286 -0.00029 0.00000 0.00043 0.00038 1.41324 A9 1.55495 -0.00014 0.00000 0.00569 0.00577 1.56072 A10 2.29689 -0.00041 0.00000 0.00841 0.00844 2.30533 A11 2.53001 0.00011 0.00000 0.00968 0.00972 2.53972 A12 2.20067 0.00007 0.00000 0.00330 0.00324 2.20390 A13 1.56922 0.00006 0.00000 -0.00031 -0.00029 1.56893 A14 1.87434 -0.00012 0.00000 0.00226 0.00227 1.87661 A15 2.30838 0.00019 0.00000 0.00692 0.00691 2.31529 A16 1.59278 -0.00015 0.00000 -0.00098 -0.00092 1.59186 A17 1.73337 -0.00011 0.00000 -0.00061 -0.00053 1.73284 A18 2.10056 -0.00026 0.00000 -0.01675 -0.01674 2.08382 A19 1.32014 -0.00044 0.00000 -0.02601 -0.02596 1.29418 A20 0.95161 -0.00039 0.00000 -0.02587 -0.02576 0.92585 A21 0.83181 0.00019 0.00000 0.01085 0.01082 0.84263 A22 0.94294 -0.00023 0.00000 0.00838 0.00840 0.95133 A23 1.33144 0.00034 0.00000 0.01350 0.01353 1.34497 A24 0.87471 0.00032 0.00000 0.00709 0.00712 0.88183 A25 0.85354 0.00007 0.00000 0.00446 0.00444 0.85798 A26 0.97579 0.00025 0.00000 0.00422 0.00419 0.97998 A27 1.86740 0.00002 0.00000 -0.00009 -0.00033 1.86707 A28 2.20080 0.00007 0.00000 0.00322 0.00316 2.20396 A29 1.87416 -0.00012 0.00000 0.00248 0.00250 1.87666 A30 1.56895 0.00006 0.00000 -0.00014 -0.00013 1.56882 A31 2.30806 0.00019 0.00000 0.00723 0.00723 2.31529 A32 1.59282 -0.00015 0.00000 -0.00078 -0.00073 1.59209 A33 1.73382 -0.00011 0.00000 -0.00051 -0.00044 1.73338 A34 2.09780 0.00016 0.00000 0.00646 0.00656 2.10436 A35 1.41284 -0.00029 0.00000 0.00040 0.00036 1.41320 A36 1.55474 -0.00014 0.00000 0.00558 0.00566 1.56040 A37 2.29655 -0.00041 0.00000 0.00845 0.00848 2.30503 A38 2.52921 0.00011 0.00000 0.00978 0.00981 2.53902 A39 2.10053 -0.00026 0.00000 -0.01685 -0.01685 2.08368 A40 1.32033 -0.00044 0.00000 -0.02616 -0.02611 1.29422 A41 0.95165 -0.00040 0.00000 -0.02616 -0.02605 0.92560 A42 0.87418 0.00032 0.00000 0.00727 0.00731 0.88149 A43 0.83164 0.00019 0.00000 0.01096 0.01094 0.84257 A44 0.94269 -0.00022 0.00000 0.00849 0.00851 0.95120 A45 1.33092 0.00034 0.00000 0.01370 0.01373 1.34465 A46 0.85332 0.00007 0.00000 0.00458 0.00456 0.85789 A47 0.97520 0.00025 0.00000 0.00443 0.00440 0.97960 A48 1.90048 0.00065 0.00000 0.00370 0.00362 1.90410 A49 2.33636 0.00099 0.00000 0.01404 0.01389 2.35025 A50 2.04623 -0.00164 0.00000 -0.01775 -0.01752 2.02871 A51 2.01276 0.00060 0.00000 0.03439 0.03408 2.04684 A52 1.86689 0.00089 0.00000 -0.00907 -0.00863 1.85827 A53 1.88218 -0.00124 0.00000 0.00042 -0.00108 1.88110 A54 0.86841 0.00059 0.00000 0.00731 0.00731 0.87572 A55 1.38001 -0.00061 0.00000 -0.01467 -0.01466 1.36536 A56 1.50207 -0.00025 0.00000 -0.00470 -0.00458 1.49749 A57 2.20821 0.00043 0.00000 -0.00583 -0.00592 2.20229 A58 2.16566 0.00001 0.00000 -0.00779 -0.00774 2.15792 A59 1.44054 -0.00052 0.00000 -0.01405 -0.01402 1.42652 A60 2.08083 0.00011 0.00000 0.01132 0.01106 2.09189 A61 2.08669 0.00003 0.00000 0.00525 0.00514 2.09183 A62 2.03368 0.00007 0.00000 -0.00356 -0.00370 2.02998 A63 1.57237 -0.00006 0.00000 0.00031 0.00029 1.57267 A64 2.05172 0.00023 0.00000 0.01500 0.01499 2.06671 A65 2.06105 -0.00017 0.00000 0.00204 0.00203 2.06308 A66 2.10489 0.00025 0.00000 0.00265 0.00248 2.10737 A67 2.09881 0.00003 0.00000 0.00047 0.00027 2.09907 A68 1.57264 -0.00006 0.00000 0.00014 0.00013 1.57277 A69 2.05169 0.00023 0.00000 0.01498 0.01498 2.06668 A70 2.06104 -0.00017 0.00000 0.00205 0.00204 2.06308 A71 2.09882 0.00003 0.00000 0.00046 0.00026 2.09908 A72 2.10485 0.00025 0.00000 0.00266 0.00249 2.10734 A73 0.86865 0.00059 0.00000 0.00710 0.00709 0.87574 A74 1.38014 -0.00061 0.00000 -0.01484 -0.01483 1.36531 A75 1.50222 -0.00025 0.00000 -0.00463 -0.00450 1.49772 A76 2.20832 0.00043 0.00000 -0.00602 -0.00612 2.20220 A77 2.16615 0.00000 0.00000 -0.00815 -0.00809 2.15806 A78 1.44041 -0.00052 0.00000 -0.01401 -0.01398 1.42643 A79 2.08073 0.00011 0.00000 0.01135 0.01109 2.09182 A80 2.08675 0.00003 0.00000 0.00527 0.00516 2.09191 A81 2.03353 0.00007 0.00000 -0.00348 -0.00362 2.02991 A82 2.75413 0.00007 0.00000 0.00454 0.00460 2.75874 A83 1.54929 0.00015 0.00000 0.00072 0.00066 1.54996 A84 0.98408 -0.00033 0.00000 -0.01115 -0.01107 0.97301 A85 2.58214 -0.00016 0.00000 -0.00401 -0.00402 2.57813 A86 1.78685 0.00032 0.00000 0.00569 0.00571 1.79256 A87 1.92599 0.00010 0.00000 -0.00394 -0.00391 1.92209 A88 1.87395 -0.00013 0.00000 0.00114 0.00118 1.87513 A89 1.97716 0.00033 0.00000 0.00448 0.00437 1.98152 A90 1.85139 0.00027 0.00000 0.00570 0.00570 1.85709 A91 1.92380 -0.00037 0.00000 -0.00423 -0.00416 1.91964 A92 1.90652 -0.00020 0.00000 -0.00287 -0.00291 1.90361 A93 1.54829 0.00016 0.00000 0.00104 0.00099 1.54928 A94 2.75468 0.00007 0.00000 0.00429 0.00435 2.75903 A95 1.78553 0.00032 0.00000 0.00608 0.00610 1.79163 A96 2.58357 -0.00017 0.00000 -0.00440 -0.00441 2.57916 A97 0.98489 -0.00033 0.00000 -0.01137 -0.01129 0.97359 A98 1.97714 0.00033 0.00000 0.00449 0.00438 1.98151 A99 1.87387 -0.00013 0.00000 0.00114 0.00118 1.87505 A100 1.92610 0.00010 0.00000 -0.00399 -0.00395 1.92215 A101 1.90648 -0.00020 0.00000 -0.00288 -0.00291 1.90357 A102 1.92381 -0.00036 0.00000 -0.00423 -0.00415 1.91966 A103 1.85141 0.00027 0.00000 0.00573 0.00574 1.85715 D1 0.06675 -0.00046 0.00000 -0.03720 -0.03708 0.02967 D2 2.73586 0.00001 0.00000 -0.01870 -0.01857 2.71730 D3 -1.45368 -0.00043 0.00000 -0.03702 -0.03695 -1.49063 D4 -2.27727 -0.00062 0.00000 -0.04699 -0.04687 -2.32414 D5 -1.81092 -0.00001 0.00000 -0.04072 -0.04049 -1.85142 D6 -2.32316 -0.00046 0.00000 -0.05447 -0.05448 -2.37764 D7 -3.05808 -0.00004 0.00000 -0.03591 -0.03595 -3.09404 D8 -0.38897 0.00044 0.00000 -0.01741 -0.01744 -0.40641 D9 1.70467 -0.00001 0.00000 -0.03574 -0.03582 1.66885 D10 0.88108 -0.00019 0.00000 -0.04571 -0.04574 0.83534 D11 1.34743 0.00041 0.00000 -0.03944 -0.03936 1.30806 D12 0.83519 -0.00004 0.00000 -0.05319 -0.05335 0.78184 D13 -0.10848 0.00085 0.00000 0.06052 0.06029 -0.04819 D14 3.01952 0.00053 0.00000 0.05978 0.05970 3.07922 D15 -1.04075 0.00086 0.00000 0.06331 0.06352 -0.97722 D16 2.16598 0.00024 0.00000 -0.02150 -0.02190 2.14408 D17 -0.55145 0.00008 0.00000 -0.01987 -0.02036 -0.57181 D18 -2.65924 -0.00022 0.00000 -0.03577 -0.03618 -2.69542 D19 1.52267 -0.00026 0.00000 -0.02534 -0.02576 1.49691 D20 -1.80687 -0.00071 0.00000 -0.02558 -0.02557 -1.83245 D21 1.75888 -0.00087 0.00000 -0.02395 -0.02403 1.73485 D22 -0.34891 -0.00117 0.00000 -0.03984 -0.03985 -0.38877 D23 -2.45019 -0.00121 0.00000 -0.02942 -0.02943 -2.47962 D24 -0.00005 0.00000 0.00000 0.00007 0.00007 0.00002 D25 2.63349 0.00054 0.00000 0.02099 0.02101 2.65450 D26 -1.84295 0.00024 0.00000 -0.00682 -0.00676 -1.84971 D27 -1.40504 0.00029 0.00000 -0.00031 -0.00028 -1.40532 D28 -1.82854 0.00008 0.00000 -0.01200 -0.01197 -1.84051 D29 -2.34751 0.00051 0.00000 -0.00882 -0.00880 -2.35631 D30 -2.73236 -0.00008 0.00000 -0.01421 -0.01421 -2.74657 D31 -2.63326 -0.00054 0.00000 -0.02084 -0.02086 -2.65413 D32 0.00027 0.00000 0.00000 0.00008 0.00008 0.00035 D33 1.80701 -0.00030 0.00000 -0.02773 -0.02769 1.77932 D34 2.24493 -0.00026 0.00000 -0.02122 -0.02122 2.22371 D35 1.82143 -0.00047 0.00000 -0.03291 -0.03290 1.78853 D36 1.30246 -0.00003 0.00000 -0.02972 -0.02973 1.27273 D37 0.91760 -0.00062 0.00000 -0.03511 -0.03514 0.88247 D38 1.40505 -0.00029 0.00000 0.00042 0.00040 1.40544 D39 -2.24460 0.00026 0.00000 0.02134 0.02134 -2.22327 D40 -0.43786 -0.00005 0.00000 -0.00646 -0.00644 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0.00000 0.00506 0.00501 -2.50271 D115 1.73903 -0.00014 0.00000 -0.00117 -0.00108 1.73795 D116 -2.36795 -0.00006 0.00000 0.00503 0.00501 -2.36294 D117 -0.00055 0.00000 0.00000 0.00013 0.00013 -0.00042 D118 2.52814 0.00004 0.00000 0.00685 0.00678 2.53492 D119 -1.99422 0.00029 0.00000 -0.00255 -0.00232 -1.99654 D120 0.53447 0.00033 0.00000 0.00418 0.00433 0.53880 D121 -1.55306 -0.00017 0.00000 -0.00056 -0.00053 -1.55360 D122 0.97562 -0.00014 0.00000 0.00616 0.00612 0.98174 D123 -2.63312 -0.00055 0.00000 -0.00888 -0.00879 -2.64191 D124 -0.10443 -0.00051 0.00000 -0.00216 -0.00214 -0.10657 D125 0.10845 -0.00085 0.00000 -0.06048 -0.06025 0.04820 D126 -3.01948 -0.00053 0.00000 -0.05978 -0.05969 -3.07917 D127 1.04103 -0.00086 0.00000 -0.06333 -0.06355 0.97748 D128 -2.16615 -0.00024 0.00000 0.02156 0.02196 -2.14419 D129 0.55083 -0.00008 0.00000 0.01996 0.02044 0.57127 D130 2.65878 0.00022 0.00000 0.03581 0.03622 2.69501 D131 -1.52309 0.00026 0.00000 0.02529 0.02571 -1.49739 D132 1.80694 0.00071 0.00000 0.02557 0.02557 1.83250 D133 -1.75927 0.00087 0.00000 0.02397 0.02404 -1.73522 D134 0.34869 0.00117 0.00000 0.03982 0.03983 0.38851 D135 2.44999 0.00120 0.00000 0.02930 0.02931 2.47931 D136 2.01006 -0.00029 0.00000 -0.00120 -0.00124 2.00882 D137 -2.01020 0.00029 0.00000 0.00103 0.00107 -2.00913 D138 -1.58530 -0.00060 0.00000 -0.00782 -0.00770 -1.59300 D139 1.35166 0.00001 0.00000 0.02047 0.02053 1.37219 D140 -1.19586 -0.00053 0.00000 -0.00598 -0.00592 -1.20178 D141 1.74110 0.00007 0.00000 0.02231 0.02231 1.76341 D142 -2.96679 0.00010 0.00000 0.01010 0.01035 -2.95644 D143 -0.02983 0.00071 0.00000 0.03839 0.03858 0.00875 D144 0.61318 -0.00043 0.00000 -0.02191 -0.02193 0.59125 D145 -2.73304 0.00017 0.00000 0.00638 0.00630 -2.72674 D146 1.13391 -0.00029 0.00000 -0.00025 -0.00024 1.13367 D147 -3.04296 -0.00042 0.00000 -0.00029 -0.00036 -3.04332 D148 -1.03261 -0.00013 0.00000 0.00507 0.00504 -1.02757 D149 -0.58614 0.00026 0.00000 0.02020 0.02029 -0.56585 D150 1.52018 0.00013 0.00000 0.02016 0.02017 1.54035 D151 -2.75266 0.00042 0.00000 0.02552 0.02557 -2.72709 D152 2.98232 -0.00027 0.00000 -0.01454 -0.01441 2.96790 D153 -1.19455 -0.00041 0.00000 -0.01458 -0.01453 -1.20909 D154 0.81579 -0.00011 0.00000 -0.00922 -0.00913 0.80666 D155 0.00005 0.00000 0.00000 0.00004 0.00004 0.00010 D156 -0.80032 -0.00039 0.00000 -0.00997 -0.00993 -0.81025 D157 2.13724 0.00025 0.00000 0.01854 0.01849 2.15573 D158 0.80073 0.00038 0.00000 0.00987 0.00982 0.81055 D159 0.00035 0.00000 0.00000 -0.00015 -0.00015 0.00021 D160 2.93792 0.00063 0.00000 0.02836 0.02827 2.96619 D161 -2.13697 -0.00025 0.00000 -0.01858 -0.01854 -2.15550 D162 -2.93735 -0.00063 0.00000 -0.02860 -0.02851 -2.96585 D163 0.00022 0.00000 0.00000 -0.00009 -0.00009 0.00013 D164 1.58533 0.00060 0.00000 0.00767 0.00755 1.59289 D165 1.19608 0.00053 0.00000 0.00599 0.00594 1.20202 D166 2.96710 -0.00010 0.00000 -0.01026 -0.01051 2.95659 D167 -0.61336 0.00044 0.00000 0.02209 0.02211 -0.59125 D168 -1.35149 -0.00001 0.00000 -0.02067 -0.02073 -1.37223 D169 -1.74075 -0.00007 0.00000 -0.02235 -0.02235 -1.76310 D170 0.03028 -0.00071 0.00000 -0.03860 -0.03880 -0.00852 D171 2.73300 -0.00017 0.00000 -0.00626 -0.00618 2.72682 D172 1.03130 0.00013 0.00000 -0.00464 -0.00461 1.02670 D173 3.04162 0.00043 0.00000 0.00071 0.00077 3.04239 D174 -1.13513 0.00029 0.00000 0.00067 0.00066 -1.13448 D175 2.75166 -0.00042 0.00000 -0.02545 -0.02550 2.72616 D176 -1.52121 -0.00013 0.00000 -0.02010 -0.02012 -1.54133 D177 0.58522 -0.00026 0.00000 -0.02015 -0.02023 0.56499 D178 -0.81726 0.00011 0.00000 0.00961 0.00952 -0.80774 D179 1.19305 0.00041 0.00000 0.01495 0.01491 1.20796 D180 -2.98370 0.00028 0.00000 0.01491 0.01479 -2.96891 D181 0.00028 0.00000 0.00000 -0.00006 -0.00006 0.00022 D182 0.32550 0.00020 0.00000 0.00254 0.00246 0.32796 D183 -0.82160 -0.00016 0.00000 -0.00270 -0.00274 -0.82434 D184 -2.90935 -0.00007 0.00000 -0.00505 -0.00504 -2.91438 D185 1.34617 -0.00007 0.00000 -0.00790 -0.00792 1.33825 D186 -0.32488 -0.00019 0.00000 -0.00261 -0.00254 -0.32742 D187 0.00034 0.00000 0.00000 -0.00001 -0.00001 0.00032 D188 -1.14676 -0.00035 0.00000 -0.00525 -0.00521 -1.15197 D189 3.04868 -0.00026 0.00000 -0.00760 -0.00751 3.04117 D190 1.02101 -0.00026 0.00000 -0.01044 -0.01039 1.01062 D191 0.82254 0.00016 0.00000 0.00257 0.00261 0.82515 D192 1.14776 0.00035 0.00000 0.00517 0.00513 1.15289 D193 0.00067 0.00000 0.00000 -0.00007 -0.00007 0.00060 D194 -2.08709 0.00009 0.00000 -0.00242 -0.00237 -2.08945 D195 2.16843 0.00009 0.00000 -0.00526 -0.00525 2.16319 D196 -1.34509 0.00007 0.00000 0.00771 0.00773 -1.33736 D197 -1.01987 0.00027 0.00000 0.01031 0.01026 -1.00961 D198 -2.16697 -0.00009 0.00000 0.00507 0.00506 -2.16191 D199 2.02847 0.00000 0.00000 0.00273 0.00276 2.03123 D200 0.00080 0.00000 0.00000 -0.00012 -0.00012 0.00068 D201 2.91044 0.00007 0.00000 0.00492 0.00490 2.91534 D202 -3.04753 0.00027 0.00000 0.00751 0.00743 -3.04010 D203 2.08856 -0.00009 0.00000 0.00228 0.00223 2.09079 D204 0.00081 0.00000 0.00000 -0.00007 -0.00007 0.00074 D205 -2.02686 0.00000 0.00000 -0.00292 -0.00295 -2.02981 Item Value Threshold Converged? Maximum Force 0.006468 0.000450 NO RMS Force 0.000779 0.000300 NO Maximum Displacement 0.076878 0.001800 NO RMS Displacement 0.010380 0.001200 NO Predicted change in Energy=-1.090317D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.476052 -1.138269 -0.186078 2 6 0 0.319271 -0.703846 -1.016825 3 6 0 0.318975 0.703851 -1.016868 4 6 0 1.475560 1.138833 -0.186197 5 1 0 -0.072137 -1.350537 -1.806063 6 1 0 -0.072963 1.350366 -1.805967 7 8 0 2.126592 0.000440 0.329920 8 8 0 1.961185 -2.218066 0.111399 9 8 0 1.960286 2.218852 0.111145 10 6 0 -1.303741 1.356732 0.266076 11 6 0 -0.879234 0.698316 1.417677 12 6 0 -0.879106 -0.698954 1.417476 13 6 0 -1.303258 -1.357132 0.265583 14 1 0 -1.152366 2.444099 0.168338 15 1 0 -0.399860 1.253002 2.238581 16 1 0 -0.399739 -1.253800 2.238276 17 1 0 -1.151762 -2.444480 0.167696 18 6 0 -2.380776 -0.762032 -0.574957 19 1 0 -2.305848 -1.145006 -1.626688 20 1 0 -3.365534 -1.130447 -0.171775 21 6 0 -2.381324 0.761581 -0.574317 22 1 0 -3.366070 1.128903 -0.170088 23 1 0 -2.307390 1.145507 -1.625751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488961 0.000000 3 C 2.328615 1.407698 0.000000 4 C 2.277103 2.328608 1.488931 0.000000 5 H 2.250844 1.092843 2.235242 3.349074 0.000000 6 H 3.349148 2.235258 1.092828 2.250850 2.700904 7 O 1.409296 2.361388 2.361379 1.409312 3.349922 8 O 1.220577 2.502325 3.536587 3.404875 2.926374 9 O 3.404862 3.536581 2.502308 1.220578 4.532876 10 C 3.762542 2.919929 2.169195 2.824278 3.624902 11 C 3.390051 3.054386 2.713438 2.882971 3.904062 12 C 2.882907 2.713292 3.054388 3.390233 3.386290 13 C 2.824263 2.168861 2.919585 3.762417 2.409858 14 H 4.457303 3.671496 2.568661 2.955573 4.411849 15 H 3.887955 3.865756 3.378792 3.067537 4.821303 16 H 3.067479 3.378625 3.865865 3.888381 4.058738 17 H 2.955799 2.568431 3.671274 4.457376 2.501605 18 C 3.894599 2.736583 3.103667 4.316915 2.681748 19 H 4.046995 2.730898 3.268004 4.646503 2.250307 20 H 4.841614 3.804457 4.201718 5.346591 3.683178 21 C 4.317350 3.104272 2.736932 3.894678 3.363121 22 H 5.346632 4.202103 3.804899 4.841667 4.435541 23 H 4.647874 3.269595 2.731957 4.047601 3.355459 6 7 8 9 10 6 H 0.000000 7 O 3.349979 0.000000 8 O 4.532964 2.235371 0.000000 9 O 2.926377 2.235368 4.436918 0.000000 10 C 2.410024 3.689281 4.843847 3.379516 0.000000 11 C 3.386314 3.271886 4.275469 3.475907 1.392803 12 C 3.903865 3.272025 3.475744 4.275773 2.394134 13 C 3.624292 3.689311 3.379581 4.843783 2.713864 14 H 2.501848 4.092572 5.606534 3.121316 1.102195 15 H 4.058905 3.405122 4.706140 3.321015 2.172219 16 H 4.821241 3.405479 3.320750 4.706773 3.394358 17 H 4.411350 4.092867 3.121678 5.606666 3.805521 18 C 3.362084 4.660100 4.630739 5.310482 2.521210 19 H 3.353327 4.978643 4.730748 5.703990 3.293246 20 H 4.434642 5.629747 5.443991 6.297794 3.260178 21 C 2.681821 4.660289 5.310922 4.630667 1.490520 22 H 3.683708 5.629634 6.297705 5.444002 2.120223 23 H 2.251024 4.979561 5.705441 4.730955 2.151961 11 12 13 14 15 11 C 0.000000 12 C 1.397270 0.000000 13 C 2.394156 1.392825 0.000000 14 H 2.164071 3.393198 3.805467 0.000000 15 H 1.100618 2.171180 3.394356 2.504172 0.000000 16 H 2.171188 1.100618 2.172220 4.304131 2.506802 17 H 3.393212 2.164059 1.102206 4.888579 4.304102 18 C 2.890992 2.495752 1.490536 3.512940 3.987529 19 H 3.834217 3.391384 2.151946 4.175442 4.931890 20 H 3.471659 2.982319 2.120295 4.217957 4.503984 21 C 2.495659 2.890857 2.521230 2.211954 3.475642 22 H 2.981737 3.470794 3.259658 2.597067 3.823021 23 H 3.391469 3.834483 3.293726 2.497834 4.310834 16 17 18 19 20 16 H 0.000000 17 H 2.504108 0.000000 18 C 3.475719 2.211931 0.000000 19 H 4.310804 2.498071 1.121794 0.000000 20 H 3.823545 2.596673 1.126071 1.799978 0.000000 21 C 3.987369 3.513009 1.523612 2.179049 2.170363 22 H 4.502956 4.217383 2.170335 2.901106 2.259350 23 H 4.932191 4.176115 2.179050 2.290515 2.900635 21 22 23 21 C 0.000000 22 H 1.126077 0.000000 23 H 1.121776 1.800009 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.463253 -1.138439 -0.240463 2 6 0 0.281645 -0.703912 -1.035444 3 6 0 0.281487 0.703786 -1.035502 4 6 0 1.462984 1.138664 -0.240606 5 1 0 -0.133788 -1.350575 -1.812328 6 1 0 -0.134341 1.350328 -1.812253 7 8 0 2.129386 0.000213 0.255374 8 8 0 1.957151 -2.218280 0.042053 9 8 0 1.956686 2.218638 0.041750 10 6 0 -1.301160 1.356846 0.296469 11 6 0 -0.841690 0.698404 1.434556 12 6 0 -0.841707 -0.698865 1.434376 13 6 0 -1.300962 -1.357018 0.296008 14 1 0 -1.152738 2.444196 0.194128 15 1 0 -0.337374 1.253054 2.240403 16 1 0 -0.337512 -1.253748 2.240138 17 1 0 -1.152640 -2.444382 0.193552 18 6 0 -2.403628 -0.761822 -0.511188 19 1 0 -2.360945 -1.144819 -1.564712 20 1 0 -3.375629 -1.130133 -0.078065 21 6 0 -2.404005 0.761791 -0.510557 22 1 0 -3.375889 1.129217 -0.076402 23 1 0 -2.362231 1.145695 -1.563768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2572612 0.8590628 0.6520408 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7016326413 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) = -0.514072893612E-01 A.U. after 15 cycles Convg = 0.4063D-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 0.000139131 -0.000562706 0.000489932 2 6 0.000489641 0.001102773 -0.000384075 3 6 0.000478145 -0.001100507 -0.000373724 4 6 0.000144751 0.000564975 0.000490983 5 1 -0.000414382 0.000030629 0.000353170 6 1 -0.000416075 -0.000030080 0.000349699 7 8 0.000192727 0.000000824 -0.001751114 8 8 -0.000191951 -0.000065735 0.000503964 9 8 -0.000192816 0.000066754 0.000505746 10 6 -0.001167218 0.000137403 0.001471065 11 6 0.000365875 0.001257606 -0.001000127 12 6 0.000365045 -0.001262585 -0.001012167 13 6 -0.001181587 -0.000142412 0.001484307 14 1 0.000194547 0.000017875 -0.000408022 15 1 -0.000128023 0.000069933 0.000103899 16 1 -0.000128034 -0.000069218 0.000104017 17 1 0.000195867 -0.000013919 -0.000409196 18 6 0.000467630 0.000453927 0.000017658 19 1 0.000185879 -0.000037808 -0.000337512 20 1 -0.000027167 0.000005879 0.000063754 21 6 0.000467084 -0.000462011 0.000024017 22 1 -0.000028355 -0.000001409 0.000057394 23 1 0.000189287 0.000039811 -0.000343667 ------------------------------------------------------------------- Cartesian Forces: Max 0.001751114 RMS 0.000576202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000826916 RMS 0.000110090 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 --- -0.01744 0.00022 0.00093 0.00209 0.00235 Eigenvalues --- 0.00391 0.00429 0.00503 0.00559 0.00569 Eigenvalues --- 0.00654 0.00825 0.00843 0.00896 0.01024 Eigenvalues --- 0.01121 0.01358 0.01393 0.01502 0.01620 Eigenvalues --- 0.01674 0.01971 0.02052 0.02137 0.02296 Eigenvalues --- 0.02852 0.03010 0.03306 0.03560 0.03819 Eigenvalues --- 0.04350 0.04370 0.05223 0.05502 0.06177 Eigenvalues --- 0.06326 0.07327 0.07796 0.07862 0.11756 Eigenvalues --- 0.14142 0.16417 0.17838 0.22137 0.25322 Eigenvalues --- 0.25434 0.26912 0.27038 0.28430 0.28850 Eigenvalues --- 0.29854 0.34087 0.34180 0.36319 0.36374 Eigenvalues --- 0.37443 0.37452 0.39615 0.39677 0.46413 Eigenvalues --- 0.63328 1.25774 1.26921 Eigenvectors required to have negative eigenvalues: R8 R14 R9 R16 R4 1 0.31159 0.31120 0.21505 0.21484 0.18104 R21 R7 R15 R22 R24 1 0.18082 0.14885 0.14867 0.13906 0.13888 RFO step: Lambda0=4.963302883D-05 Lambda=-2.04022872D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00536827 RMS(Int)= 0.00009765 Iteration 2 RMS(Cart)= 0.00008810 RMS(Int)= 0.00005948 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81373 0.00009 0.00000 0.00046 0.00039 2.81412 R2 2.66318 -0.00009 0.00000 -0.00028 -0.00017 2.66302 R3 2.30656 0.00010 0.00000 0.00044 0.00044 2.30699 R4 5.33708 0.00009 0.00000 0.00512 0.00506 5.34215 R5 2.66016 -0.00022 0.00000 0.00182 0.00172 2.66188 R6 2.06517 -0.00010 0.00000 0.00034 0.00035 2.06552 R7 5.12738 -0.00021 0.00000 -0.01537 -0.01536 5.11201 R8 4.09855 0.00027 0.00000 -0.01756 -0.01753 4.08103 R9 4.85363 0.00012 0.00000 -0.02031 -0.02028 4.83335 R10 5.17139 -0.00004 0.00000 -0.01870 -0.01868 5.15271 R11 5.16065 -0.00010 0.00000 -0.01778 -0.01776 5.14289 R12 2.81367 0.00009 0.00000 0.00049 0.00042 2.81410 R13 2.06515 -0.00010 0.00000 0.00036 0.00037 2.06552 R14 4.09918 0.00027 0.00000 -0.01798 -0.01795 4.08124 R15 5.12765 -0.00021 0.00000 -0.01547 -0.01546 5.11219 R16 4.85407 0.00012 0.00000 -0.02061 -0.02058 4.83349 R17 5.17205 -0.00004 0.00000 -0.01917 -0.01914 5.15291 R18 5.16265 -0.00010 0.00000 -0.01923 -0.01921 5.14344 R19 2.66321 -0.00009 0.00000 -0.00030 -0.00019 2.66302 R20 2.30656 0.00011 0.00000 0.00044 0.00044 2.30699 R21 5.33711 0.00009 0.00000 0.00508 0.00502 5.34214 R22 4.55397 0.00008 0.00000 -0.02049 -0.02046 4.53352 R23 5.06777 -0.00013 0.00000 -0.02775 -0.02775 5.04002 R24 4.55429 0.00007 0.00000 -0.02065 -0.02062 4.53367 R25 5.06791 -0.00013 0.00000 -0.02788 -0.02788 5.04003 R26 2.63202 -0.00058 0.00000 0.00109 0.00103 2.63305 R27 2.08285 -0.00001 0.00000 0.00033 0.00032 2.08317 R28 2.81667 -0.00003 0.00000 0.00034 0.00033 2.81701 R29 2.64046 0.00083 0.00000 -0.00089 -0.00100 2.63946 R30 2.07987 0.00006 0.00000 0.00018 0.00018 2.08004 R31 2.63206 -0.00058 0.00000 0.00106 0.00100 2.63306 R32 2.07987 0.00006 0.00000 0.00018 0.00018 2.08004 R33 2.08287 -0.00002 0.00000 0.00031 0.00031 2.08317 R34 2.81670 -0.00003 0.00000 0.00033 0.00032 2.81703 R35 2.11988 0.00023 0.00000 0.00118 0.00110 2.12099 R36 2.12796 0.00004 0.00000 0.00057 0.00057 2.12853 R37 2.87921 -0.00028 0.00000 -0.00066 -0.00058 2.87863 R38 2.12798 0.00004 0.00000 0.00056 0.00056 2.12853 R39 2.11985 0.00024 0.00000 0.00119 0.00111 2.12096 A1 1.90410 -0.00017 0.00000 -0.00067 -0.00059 1.90350 A2 2.35024 0.00005 0.00000 0.00154 0.00135 2.35159 A3 2.02873 0.00011 0.00000 -0.00080 -0.00070 2.02803 A4 2.04690 -0.00001 0.00000 0.01926 0.01910 2.06600 A5 1.85835 -0.00006 0.00000 -0.00978 -0.00966 1.84868 A6 1.86705 0.00007 0.00000 0.00030 0.00019 1.86724 A7 2.10428 -0.00003 0.00000 -0.00103 -0.00098 2.10330 A8 1.41324 -0.00003 0.00000 0.00928 0.00927 1.42251 A9 1.56072 -0.00007 0.00000 0.00635 0.00636 1.56708 A10 2.30533 -0.00009 0.00000 0.01209 0.01210 2.31743 A11 2.53972 -0.00005 0.00000 0.00919 0.00914 2.54887 A12 2.20390 0.00003 0.00000 -0.00269 -0.00266 2.20124 A13 1.56893 0.00010 0.00000 -0.00027 -0.00028 1.56865 A14 1.87661 0.00001 0.00000 0.00127 0.00128 1.87789 A15 2.31529 0.00000 0.00000 0.00349 0.00350 2.31879 A16 1.59186 -0.00001 0.00000 -0.00008 -0.00006 1.59180 A17 1.73284 -0.00002 0.00000 0.00031 0.00031 1.73315 A18 2.08382 -0.00017 0.00000 -0.00042 -0.00043 2.08338 A19 1.29418 -0.00008 0.00000 -0.00285 -0.00285 1.29133 A20 0.92585 -0.00007 0.00000 -0.00696 -0.00695 0.91889 A21 0.84263 -0.00010 0.00000 0.00398 0.00398 0.84661 A22 0.95133 -0.00007 0.00000 0.00373 0.00374 0.95507 A23 1.34497 -0.00003 0.00000 0.00541 0.00540 1.35037 A24 0.88183 0.00005 0.00000 0.00372 0.00373 0.88556 A25 0.85798 -0.00001 0.00000 0.00352 0.00352 0.86151 A26 0.97998 0.00002 0.00000 0.00333 0.00335 0.98333 A27 1.86707 0.00007 0.00000 0.00028 0.00017 1.86725 A28 2.20396 0.00003 0.00000 -0.00272 -0.00269 2.20127 A29 1.87666 0.00001 0.00000 0.00119 0.00120 1.87786 A30 1.56882 0.00010 0.00000 -0.00026 -0.00027 1.56856 A31 2.31529 0.00001 0.00000 0.00345 0.00345 2.31874 A32 1.59209 -0.00001 0.00000 -0.00025 -0.00023 1.59186 A33 1.73338 -0.00002 0.00000 -0.00005 -0.00005 1.73334 A34 2.10436 -0.00003 0.00000 -0.00107 -0.00102 2.10334 A35 1.41320 -0.00003 0.00000 0.00932 0.00931 1.42251 A36 1.56040 -0.00007 0.00000 0.00654 0.00655 1.56695 A37 2.30503 -0.00009 0.00000 0.01229 0.01230 2.31733 A38 2.53902 -0.00005 0.00000 0.00964 0.00960 2.54862 A39 2.08368 -0.00017 0.00000 -0.00031 -0.00032 2.08335 A40 1.29422 -0.00008 0.00000 -0.00284 -0.00283 1.29139 A41 0.92560 -0.00007 0.00000 -0.00681 -0.00681 0.91880 A42 0.88149 0.00006 0.00000 0.00396 0.00396 0.88546 A43 0.84257 -0.00010 0.00000 0.00402 0.00401 0.84658 A44 0.95120 -0.00007 0.00000 0.00381 0.00382 0.95502 A45 1.34465 -0.00003 0.00000 0.00562 0.00561 1.35027 A46 0.85789 -0.00001 0.00000 0.00358 0.00359 0.86148 A47 0.97960 0.00003 0.00000 0.00360 0.00361 0.98321 A48 1.90410 -0.00017 0.00000 -0.00067 -0.00059 1.90351 A49 2.35025 0.00005 0.00000 0.00152 0.00134 2.35159 A50 2.02871 0.00011 0.00000 -0.00078 -0.00068 2.02803 A51 2.04684 -0.00001 0.00000 0.01926 0.01910 2.06594 A52 1.85827 -0.00006 0.00000 -0.00971 -0.00959 1.84867 A53 1.88110 0.00021 0.00000 0.00262 0.00204 1.88314 A54 0.87572 -0.00002 0.00000 0.00048 0.00047 0.87620 A55 1.36536 -0.00006 0.00000 0.00256 0.00256 1.36791 A56 1.49749 -0.00006 0.00000 -0.00322 -0.00319 1.49430 A57 2.20229 -0.00009 0.00000 -0.00306 -0.00311 2.19918 A58 2.15792 -0.00008 0.00000 0.00224 0.00225 2.16016 A59 1.42652 -0.00007 0.00000 -0.00299 -0.00299 1.42353 A60 2.09189 0.00002 0.00000 0.00220 0.00217 2.09406 A61 2.09183 0.00006 0.00000 0.00025 0.00026 2.09209 A62 2.02998 0.00001 0.00000 -0.00058 -0.00058 2.02940 A63 1.57267 -0.00010 0.00000 0.00030 0.00030 1.57297 A64 2.06671 0.00001 0.00000 0.00654 0.00653 2.07324 A65 2.06308 -0.00005 0.00000 0.00014 0.00015 2.06323 A66 2.10737 -0.00001 0.00000 -0.00029 -0.00028 2.10709 A67 2.09907 0.00007 0.00000 0.00121 0.00116 2.10023 A68 1.57277 -0.00010 0.00000 0.00024 0.00024 1.57301 A69 2.06668 0.00001 0.00000 0.00654 0.00653 2.07321 A70 2.06308 -0.00005 0.00000 0.00013 0.00015 2.06323 A71 2.09908 0.00007 0.00000 0.00119 0.00114 2.10023 A72 2.10734 -0.00001 0.00000 -0.00027 -0.00026 2.10709 A73 0.87574 -0.00003 0.00000 0.00046 0.00046 0.87620 A74 1.36531 -0.00006 0.00000 0.00254 0.00253 1.36785 A75 1.49772 -0.00006 0.00000 -0.00335 -0.00332 1.49440 A76 2.20220 -0.00010 0.00000 -0.00300 -0.00304 2.19915 A77 2.15806 -0.00008 0.00000 0.00211 0.00212 2.16018 A78 1.42643 -0.00007 0.00000 -0.00295 -0.00294 1.42349 A79 2.09182 0.00002 0.00000 0.00224 0.00222 2.09404 A80 2.09191 0.00006 0.00000 0.00019 0.00021 2.09212 A81 2.02991 0.00001 0.00000 -0.00052 -0.00052 2.02939 A82 2.75874 0.00003 0.00000 -0.00029 -0.00028 2.75845 A83 1.54996 0.00001 0.00000 -0.00008 -0.00009 1.54986 A84 0.97301 -0.00002 0.00000 -0.00236 -0.00235 0.97066 A85 2.57813 0.00000 0.00000 -0.00051 -0.00052 2.57761 A86 1.79256 0.00001 0.00000 0.00030 0.00029 1.79286 A87 1.92209 0.00005 0.00000 -0.00068 -0.00065 1.92143 A88 1.87513 -0.00008 0.00000 0.00010 0.00010 1.87523 A89 1.98152 0.00007 0.00000 0.00022 0.00019 1.98171 A90 1.85709 0.00005 0.00000 0.00124 0.00125 1.85834 A91 1.91964 -0.00007 0.00000 -0.00075 -0.00076 1.91888 A92 1.90361 -0.00002 0.00000 -0.00002 -0.00002 1.90359 A93 1.54928 0.00001 0.00000 0.00040 0.00039 1.54966 A94 2.75903 0.00003 0.00000 -0.00049 -0.00049 2.75854 A95 1.79163 0.00001 0.00000 0.00093 0.00093 1.79256 A96 2.57916 0.00000 0.00000 -0.00122 -0.00123 2.57793 A97 0.97359 -0.00002 0.00000 -0.00280 -0.00279 0.97080 A98 1.98151 0.00007 0.00000 0.00023 0.00020 1.98171 A99 1.87505 -0.00008 0.00000 0.00015 0.00016 1.87520 A100 1.92215 0.00004 0.00000 -0.00072 -0.00070 1.92145 A101 1.90357 -0.00002 0.00000 0.00001 0.00002 1.90358 A102 1.91966 -0.00007 0.00000 -0.00077 -0.00078 1.91888 A103 1.85715 0.00005 0.00000 0.00121 0.00122 1.85837 D1 0.02967 -0.00012 0.00000 -0.02040 -0.02031 0.00936 D2 2.71730 0.00002 0.00000 -0.02779 -0.02770 2.68959 D3 -1.49063 -0.00021 0.00000 -0.02297 -0.02290 -1.51352 D4 -2.32414 -0.00012 0.00000 -0.02695 -0.02688 -2.35102 D5 -1.85142 -0.00013 0.00000 -0.02798 -0.02790 -1.87932 D6 -2.37764 -0.00015 0.00000 -0.04099 -0.04108 -2.41872 D7 -3.09404 -0.00008 0.00000 -0.02574 -0.02570 -3.11973 D8 -0.40641 0.00005 0.00000 -0.03312 -0.03309 -0.43950 D9 1.66885 -0.00017 0.00000 -0.02831 -0.02828 1.64057 D10 0.83534 -0.00008 0.00000 -0.03229 -0.03226 0.80307 D11 1.30806 -0.00009 0.00000 -0.03332 -0.03329 1.27478 D12 0.78184 -0.00011 0.00000 -0.04632 -0.04647 0.73537 D13 -0.04819 0.00019 0.00000 0.03307 0.03297 -0.01522 D14 3.07922 0.00016 0.00000 0.03733 0.03726 3.11648 D15 -0.97722 0.00017 0.00000 0.04129 0.04142 -0.93580 D16 2.14408 -0.00020 0.00000 -0.01815 -0.01829 2.12580 D17 -0.57181 -0.00019 0.00000 -0.01642 -0.01662 -0.58843 D18 -2.69542 -0.00024 0.00000 -0.01919 -0.01935 -2.71477 D19 1.49691 -0.00018 0.00000 -0.01484 -0.01503 1.48187 D20 -1.83245 -0.00011 0.00000 -0.01202 -0.01205 -1.84450 D21 1.73485 -0.00010 0.00000 -0.01029 -0.01038 1.72446 D22 -0.38877 -0.00015 0.00000 -0.01306 -0.01311 -0.40188 D23 -2.47962 -0.00009 0.00000 -0.00871 -0.00880 -2.48842 D24 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D25 2.65450 0.00013 0.00000 -0.00749 -0.00749 2.64701 D26 -1.84971 0.00007 0.00000 -0.01124 -0.01122 -1.86093 D27 -1.40532 0.00001 0.00000 -0.00967 -0.00967 -1.41499 D28 -1.84051 0.00003 0.00000 -0.01192 -0.01188 -1.85239 D29 -2.35631 0.00007 0.00000 -0.01349 -0.01348 -2.36979 D30 -2.74657 0.00002 0.00000 -0.01533 -0.01532 -2.76189 D31 -2.65413 -0.00013 0.00000 0.00728 0.00728 -2.64685 D32 0.00035 0.00000 0.00000 -0.00020 -0.00020 0.00015 D33 1.77932 -0.00006 0.00000 -0.00394 -0.00393 1.77539 D34 2.22371 -0.00012 0.00000 -0.00238 -0.00238 2.22134 D35 1.78853 -0.00009 0.00000 -0.00462 -0.00459 1.78393 D36 1.27273 -0.00005 0.00000 -0.00619 -0.00619 1.26654 D37 0.88247 -0.00011 0.00000 -0.00803 -0.00802 0.87444 D38 1.40544 -0.00001 0.00000 0.00961 0.00960 1.41504 D39 -2.22327 0.00012 0.00000 0.00213 0.00212 -2.22114 D40 -0.44430 0.00006 0.00000 -0.00162 -0.00161 -0.44590 D41 0.00009 0.00000 0.00000 -0.00006 -0.00006 0.00004 D42 -0.43509 0.00003 0.00000 -0.00230 -0.00227 -0.43736 D43 -0.95089 0.00007 0.00000 -0.00387 -0.00387 -0.95476 D44 -1.34115 0.00001 0.00000 -0.00571 -0.00571 -1.34686 D45 1.84998 -0.00007 0.00000 0.01109 0.01108 1.86106 D46 -1.77873 0.00006 0.00000 0.00361 0.00360 -1.77512 D47 0.00025 0.00000 0.00000 -0.00013 -0.00013 0.00012 D48 0.44464 -0.00006 0.00000 0.00143 0.00142 0.44606 D49 0.00945 -0.00004 0.00000 -0.00081 -0.00079 0.00866 D50 -0.50635 0.00001 0.00000 -0.00238 -0.00239 -0.50874 D51 -0.89661 -0.00005 0.00000 -0.00422 -0.00423 -0.90084 D52 1.84100 -0.00003 0.00000 0.01166 0.01163 1.85263 D53 -1.78771 0.00009 0.00000 0.00418 0.00415 -1.78356 D54 -0.00874 0.00004 0.00000 0.00044 0.00042 -0.00832 D55 0.43565 -0.00003 0.00000 0.00200 0.00197 0.43762 D56 0.00047 0.00000 0.00000 -0.00025 -0.00025 0.00022 D57 -0.51533 0.00004 0.00000 -0.00181 -0.00185 -0.51718 D58 -0.90559 -0.00002 0.00000 -0.00365 -0.00368 -0.90927 D59 2.35657 -0.00007 0.00000 0.01333 0.01333 2.36990 D60 -1.27214 0.00005 0.00000 0.00585 0.00585 -1.26629 D61 0.50683 -0.00001 0.00000 0.00211 0.00212 0.50895 D62 0.95122 -0.00007 0.00000 0.00367 0.00367 0.95489 D63 0.51603 -0.00004 0.00000 0.00142 0.00146 0.51749 D64 0.00023 0.00000 0.00000 -0.00014 -0.00014 0.00009 D65 -0.39003 -0.00006 0.00000 -0.00198 -0.00198 -0.39200 D66 2.74705 -0.00002 0.00000 0.01503 0.01502 2.76207 D67 -0.88166 0.00011 0.00000 0.00755 0.00754 -0.87412 D68 0.89731 0.00005 0.00000 0.00381 0.00381 0.90112 D69 1.34170 -0.00001 0.00000 0.00537 0.00536 1.34706 D70 0.90651 0.00002 0.00000 0.00312 0.00315 0.90966 D71 0.39071 0.00006 0.00000 0.00156 0.00155 0.39226 D72 0.00045 0.00000 0.00000 -0.00028 -0.00028 0.00017 D73 1.87101 0.00005 0.00000 -0.00002 -0.00012 1.87090 D74 -0.31135 0.00003 0.00000 -0.00410 -0.00417 -0.31553 D75 -0.00018 0.00000 0.00000 0.00011 0.00011 -0.00007 D76 -2.18255 -0.00002 0.00000 -0.00397 -0.00395 -2.18649 D77 -2.31605 -0.00003 0.00000 0.00392 0.00389 -2.31216 D78 1.78477 -0.00005 0.00000 -0.00016 -0.00017 1.78461 D79 -2.71304 0.00001 0.00000 -0.00096 -0.00100 -2.71404 D80 1.38778 -0.00001 0.00000 -0.00505 -0.00505 1.38273 D81 -1.59818 0.00008 0.00000 0.00009 0.00007 -1.59811 D82 2.50264 0.00006 0.00000 -0.00399 -0.00399 2.49865 D83 -1.73772 0.00004 0.00000 -0.00005 -0.00005 -1.73777 D84 2.36310 0.00002 0.00000 -0.00413 -0.00411 2.35899 D85 -0.54187 -0.00001 0.00000 0.00730 0.00728 -0.53459 D86 1.99556 0.00005 0.00000 0.00582 0.00579 2.00134 D87 -2.53785 -0.00006 0.00000 0.00173 0.00175 -2.53610 D88 -0.00042 0.00000 0.00000 0.00026 0.00026 -0.00017 D89 -0.98437 0.00007 0.00000 0.00158 0.00158 -0.98279 D90 1.55306 0.00013 0.00000 0.00010 0.00009 1.55314 D91 0.10391 -0.00002 0.00000 0.00354 0.00353 0.10744 D92 2.64133 0.00004 0.00000 0.00206 0.00204 2.64337 D93 -0.02971 0.00012 0.00000 0.02042 0.02033 -0.00938 D94 3.09395 0.00008 0.00000 0.02580 0.02576 3.11971 D95 -2.71764 -0.00002 0.00000 0.02797 0.02789 -2.68974 D96 0.40603 -0.00005 0.00000 0.03335 0.03332 0.43934 D97 1.49046 0.00021 0.00000 0.02302 0.02294 1.51340 D98 -1.66906 0.00017 0.00000 0.02840 0.02836 -1.64069 D99 2.32398 0.00012 0.00000 0.02699 0.02692 2.35090 D100 -0.83555 0.00008 0.00000 0.03237 0.03234 -0.80320 D101 1.85157 0.00013 0.00000 0.02785 0.02777 1.87934 D102 -1.30795 0.00009 0.00000 0.03323 0.03319 -1.27476 D103 2.37767 0.00015 0.00000 0.04092 0.04103 2.41870 D104 -0.78185 0.00011 0.00000 0.04630 0.04645 -0.73540 D105 -0.00018 0.00000 0.00000 0.00011 0.00011 -0.00007 D106 2.18211 0.00002 0.00000 0.00425 0.00423 2.18634 D107 -1.87142 -0.00005 0.00000 0.00026 0.00036 -1.87106 D108 0.31087 -0.00003 0.00000 0.00440 0.00448 0.31535 D109 2.31559 0.00002 0.00000 -0.00367 -0.00364 2.31195 D110 -1.78530 0.00005 0.00000 0.00047 0.00048 -1.78482 D111 2.71302 -0.00001 0.00000 0.00099 0.00103 2.71405 D112 -1.38787 0.00001 0.00000 0.00513 0.00514 -1.38273 D113 1.59818 -0.00008 0.00000 -0.00008 -0.00006 1.59812 D114 -2.50271 -0.00006 0.00000 0.00406 0.00405 -2.49865 D115 1.73795 -0.00004 0.00000 -0.00011 -0.00010 1.73785 D116 -2.36294 -0.00002 0.00000 0.00404 0.00402 -2.35893 D117 -0.00042 0.00000 0.00000 0.00026 0.00026 -0.00017 D118 2.53492 0.00006 0.00000 0.00027 0.00026 2.53518 D119 -1.99654 -0.00005 0.00000 -0.00521 -0.00517 -2.00171 D120 0.53880 0.00001 0.00000 -0.00519 -0.00517 0.53364 D121 -1.55360 -0.00013 0.00000 0.00028 0.00029 -1.55331 D122 0.98174 -0.00007 0.00000 0.00029 0.00029 0.98204 D123 -2.64191 -0.00004 0.00000 -0.00166 -0.00164 -2.64354 D124 -0.10657 0.00002 0.00000 -0.00164 -0.00163 -0.10820 D125 0.04820 -0.00019 0.00000 -0.03307 -0.03298 0.01523 D126 -3.07917 -0.00016 0.00000 -0.03737 -0.03729 -3.11647 D127 0.97748 -0.00017 0.00000 -0.04145 -0.04158 0.93590 D128 -2.14419 0.00020 0.00000 0.01818 0.01832 -2.12587 D129 0.57127 0.00019 0.00000 0.01671 0.01690 0.58817 D130 2.69501 0.00024 0.00000 0.01939 0.01955 2.71455 D131 -1.49739 0.00018 0.00000 0.01505 0.01525 -1.48214 D132 1.83250 0.00011 0.00000 0.01196 0.01200 1.84450 D133 -1.73522 0.00010 0.00000 0.01049 0.01058 -1.72464 D134 0.38851 0.00015 0.00000 0.01317 0.01322 0.40174 D135 2.47931 0.00009 0.00000 0.00883 0.00892 2.48823 D136 2.00882 -0.00008 0.00000 0.00254 0.00254 2.01136 D137 -2.00913 0.00008 0.00000 -0.00239 -0.00239 -2.01151 D138 -1.59300 -0.00004 0.00000 0.00099 0.00106 -1.59194 D139 1.37219 0.00007 0.00000 0.00784 0.00788 1.38007 D140 -1.20178 -0.00006 0.00000 0.00311 0.00313 -1.19865 D141 1.76341 0.00005 0.00000 0.00996 0.00995 1.77336 D142 -2.95644 0.00007 0.00000 0.00398 0.00400 -2.95244 D143 0.00875 0.00018 0.00000 0.01082 0.01082 0.01958 D144 0.59125 -0.00017 0.00000 -0.00110 -0.00110 0.59015 D145 -2.72674 -0.00007 0.00000 0.00574 0.00573 -2.72102 D146 1.13367 0.00003 0.00000 0.00309 0.00306 1.13673 D147 -3.04332 0.00000 0.00000 0.00334 0.00331 -3.04001 D148 -1.02757 0.00003 0.00000 0.00449 0.00448 -1.02309 D149 -0.56585 0.00013 0.00000 0.00133 0.00134 -0.56451 D150 1.54035 0.00010 0.00000 0.00159 0.00159 1.54194 D151 -2.72709 0.00013 0.00000 0.00273 0.00276 -2.72433 D152 2.96790 -0.00011 0.00000 -0.00419 -0.00419 2.96371 D153 -1.20909 -0.00014 0.00000 -0.00394 -0.00394 -1.21302 D154 0.80666 -0.00010 0.00000 -0.00279 -0.00277 0.80390 D155 0.00010 0.00000 0.00000 -0.00006 -0.00006 0.00004 D156 -0.81025 -0.00013 0.00000 0.00184 0.00184 -0.80841 D157 2.15573 -0.00003 0.00000 0.00856 0.00854 2.16427 D158 0.81055 0.00013 0.00000 -0.00207 -0.00206 0.80849 D159 0.00021 0.00000 0.00000 -0.00017 -0.00017 0.00004 D160 2.96619 0.00010 0.00000 0.00655 0.00654 2.97273 D161 -2.15550 0.00003 0.00000 -0.00872 -0.00871 -2.16421 D162 -2.96585 -0.00010 0.00000 -0.00682 -0.00681 -2.97266 D163 0.00013 0.00000 0.00000 -0.00011 -0.00011 0.00002 D164 1.59289 0.00004 0.00000 -0.00091 -0.00097 1.59192 D165 1.20202 0.00006 0.00000 -0.00321 -0.00323 1.19879 D166 2.95659 -0.00007 0.00000 -0.00407 -0.00410 2.95250 D167 -0.59125 0.00017 0.00000 0.00113 0.00113 -0.59012 D168 -1.37223 -0.00007 0.00000 -0.00781 -0.00785 -1.38008 D169 -1.76310 -0.00005 0.00000 -0.01012 -0.01011 -1.77320 D170 -0.00852 -0.00018 0.00000 -0.01097 -0.01097 -0.01950 D171 2.72682 0.00007 0.00000 -0.00577 -0.00575 2.72107 D172 1.02670 -0.00003 0.00000 -0.00382 -0.00381 1.02289 D173 3.04239 0.00000 0.00000 -0.00264 -0.00261 3.03978 D174 -1.13448 -0.00003 0.00000 -0.00247 -0.00244 -1.13692 D175 2.72616 -0.00014 0.00000 -0.00210 -0.00212 2.72404 D176 -1.54133 -0.00010 0.00000 -0.00092 -0.00093 -1.54225 D177 0.56499 -0.00013 0.00000 -0.00075 -0.00076 0.56423 D178 -0.80774 0.00011 0.00000 0.00355 0.00353 -0.80421 D179 1.20796 0.00014 0.00000 0.00472 0.00472 1.21268 D180 -2.96891 0.00011 0.00000 0.00489 0.00489 -2.96402 D181 0.00022 0.00000 0.00000 -0.00013 -0.00013 0.00009 D182 0.32796 -0.00002 0.00000 0.00186 0.00185 0.32981 D183 -0.82434 -0.00010 0.00000 0.00049 0.00049 -0.82385 D184 -2.91438 -0.00004 0.00000 0.00015 0.00015 -2.91423 D185 1.33825 -0.00004 0.00000 -0.00088 -0.00088 1.33737 D186 -0.32742 0.00002 0.00000 -0.00217 -0.00217 -0.32959 D187 0.00032 0.00000 0.00000 -0.00019 -0.00019 0.00014 D188 -1.15197 -0.00008 0.00000 -0.00155 -0.00155 -1.15352 D189 3.04117 -0.00002 0.00000 -0.00190 -0.00189 3.03928 D190 1.01062 -0.00002 0.00000 -0.00293 -0.00292 1.00770 D191 0.82515 0.00010 0.00000 -0.00103 -0.00103 0.82412 D192 1.15289 0.00008 0.00000 0.00095 0.00095 1.15384 D193 0.00060 0.00000 0.00000 -0.00041 -0.00041 0.00019 D194 -2.08945 0.00006 0.00000 -0.00075 -0.00075 -2.09020 D195 2.16319 0.00006 0.00000 -0.00178 -0.00178 2.16140 D196 -1.33736 0.00004 0.00000 0.00028 0.00028 -1.33708 D197 -1.00961 0.00002 0.00000 0.00226 0.00226 -1.00735 D198 -2.16191 -0.00006 0.00000 0.00090 0.00090 -2.16101 D199 2.03123 0.00001 0.00000 0.00055 0.00056 2.03179 D200 0.00068 0.00000 0.00000 -0.00048 -0.00048 0.00021 D201 2.91534 0.00004 0.00000 -0.00079 -0.00079 2.91455 D202 -3.04010 0.00002 0.00000 0.00120 0.00119 -3.03891 D203 2.09079 -0.00006 0.00000 -0.00016 -0.00017 2.09062 D204 0.00074 0.00000 0.00000 -0.00051 -0.00051 0.00023 D205 -2.02981 -0.00001 0.00000 -0.00154 -0.00154 -2.03135 Item Value Threshold Converged? Maximum Force 0.000827 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.063532 0.001800 NO RMS Displacement 0.005367 0.001200 NO Predicted change in Energy=-8.163423D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.478749 -1.139011 -0.190569 2 6 0 0.313192 -0.704166 -1.009110 3 6 0 0.312927 0.704440 -1.009031 4 6 0 1.478318 1.139634 -0.190464 5 1 0 -0.081626 -1.348544 -1.798797 6 1 0 -0.082247 1.348775 -1.798569 7 8 0 2.149966 0.000415 0.296301 8 8 0 1.955073 -2.219129 0.120609 9 8 0 1.954249 2.219898 0.120811 10 6 0 -1.302927 1.356854 0.266770 11 6 0 -0.879556 0.698018 1.419207 12 6 0 -0.879343 -0.698726 1.419002 13 6 0 -1.302464 -1.357361 0.266352 14 1 0 -1.149049 2.443726 0.165573 15 1 0 -0.406897 1.253876 2.243331 16 1 0 -0.406532 -1.254681 2.242975 17 1 0 -1.148289 -2.444169 0.164895 18 6 0 -2.378332 -0.761952 -0.576384 19 1 0 -2.300013 -1.144534 -1.628634 20 1 0 -3.364272 -1.130237 -0.175140 21 6 0 -2.378675 0.761351 -0.576034 22 1 0 -3.364695 1.128996 -0.174390 23 1 0 -2.300746 1.144443 -1.628110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489168 0.000000 3 C 2.329663 1.408606 0.000000 4 C 2.278645 2.329657 1.489156 0.000000 5 H 2.250571 1.093027 2.234758 3.348312 0.000000 6 H 3.348351 2.234768 1.093024 2.250580 2.697320 7 O 1.409208 2.360989 2.360986 1.409209 3.345015 8 O 1.220808 2.503428 3.538359 3.406663 2.930901 9 O 3.406660 3.538354 2.503417 1.220809 4.534696 10 C 3.765133 2.913334 2.159699 2.826937 3.616258 11 C 3.395241 3.047211 2.705254 2.888882 3.896236 12 C 2.888800 2.705161 3.047249 3.395366 3.378290 13 C 2.826942 2.159586 2.913265 3.765158 2.399033 14 H 4.457372 3.664322 2.557770 2.954739 4.402210 15 H 3.899416 3.864044 3.376076 3.080657 4.818422 16 H 3.080552 3.375962 3.864106 3.899618 4.055895 17 H 2.954847 2.557699 3.664286 4.457464 2.488824 18 C 3.894624 2.726699 3.095216 4.317257 2.667065 19 H 4.043155 2.721502 3.260378 4.643441 2.234237 20 H 4.843053 3.794836 4.193233 5.348199 3.668743 21 C 4.317370 3.095391 2.726802 3.894632 3.350110 22 H 5.348183 4.193339 3.794967 4.843051 4.422153 23 H 4.643842 3.260858 2.721792 4.043289 3.341947 6 7 8 9 10 6 H 0.000000 7 O 3.345046 0.000000 8 O 4.534739 2.235000 0.000000 9 O 2.930903 2.234996 4.439028 0.000000 10 C 2.399115 3.709888 4.839792 3.372736 0.000000 11 C 3.378354 3.305385 4.269804 3.468776 1.393348 12 C 3.896202 3.305445 3.468626 4.270001 2.394258 13 C 3.616076 3.709949 3.372749 4.839850 2.714215 14 H 2.488944 4.107355 5.601769 3.111682 1.102366 15 H 4.056028 3.449586 4.706019 3.318630 2.172618 16 H 4.818425 3.449708 3.318399 4.706332 3.395441 17 H 4.402052 4.107523 3.111826 5.601894 3.805531 18 C 3.349763 4.674212 4.624668 5.305541 2.521259 19 H 3.341251 4.981826 4.724443 5.699009 3.292974 20 H 4.421845 5.648668 5.437700 6.292667 3.260376 21 C 2.667066 4.674247 5.305652 4.624628 1.490697 22 H 3.668886 5.648604 6.292606 5.437681 2.120714 23 H 2.234401 4.982068 5.699442 4.724438 2.152054 11 12 13 14 15 11 C 0.000000 12 C 1.396743 0.000000 13 C 2.394266 1.393354 0.000000 14 H 2.166039 3.393940 3.805517 0.000000 15 H 1.100712 2.171492 3.395445 2.506714 0.000000 16 H 2.171491 1.100712 2.172620 4.306407 2.508557 17 H 3.393944 2.166031 1.102368 4.887896 4.306402 18 C 2.891405 2.496504 1.490707 3.512550 3.987595 19 H 3.834323 3.391922 2.152062 4.173668 4.932380 20 H 3.472502 2.983683 2.120743 4.218591 4.503228 21 C 2.496469 2.891365 2.521267 2.211865 3.475530 22 H 2.983489 3.472239 3.260217 2.598687 3.822243 23 H 3.391935 3.834391 3.293111 2.496366 4.311230 16 17 18 19 20 16 H 0.000000 17 H 2.506691 0.000000 18 C 3.475566 2.211867 0.000000 19 H 4.311236 2.496451 1.122378 0.000000 20 H 3.822432 2.598580 1.126370 1.801526 0.000000 21 C 3.987549 3.512576 1.523303 2.178659 2.170305 22 H 4.502921 4.218421 2.170298 2.901260 2.259233 23 H 4.932458 4.173867 2.178644 2.288977 2.901100 21 22 23 21 C 0.000000 22 H 1.126372 0.000000 23 H 1.122362 1.801534 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.465199 -1.139300 -0.242723 2 6 0 0.276061 -0.704302 -1.026528 3 6 0 0.276044 0.704304 -1.026538 4 6 0 1.465169 1.139345 -0.242761 5 1 0 -0.142010 -1.348660 -1.804170 6 1 0 -0.142153 1.348659 -1.804110 7 8 0 2.150695 0.000038 0.224041 8 8 0 1.950314 -2.219483 0.054332 9 8 0 1.950270 2.219545 0.054253 10 6 0 -1.301328 1.357084 0.296365 11 6 0 -0.844235 0.698246 1.435847 12 6 0 -0.844271 -0.698497 1.435732 13 6 0 -1.301351 -1.357131 0.296120 14 1 0 -1.150315 2.443923 0.190595 15 1 0 -0.347355 1.254074 2.245620 16 1 0 -0.347438 -1.254483 2.245425 17 1 0 -1.150427 -2.443973 0.190230 18 6 0 -2.401524 -0.761586 -0.514528 19 1 0 -2.354371 -1.144248 -1.568605 20 1 0 -3.375253 -1.129672 -0.084327 21 6 0 -2.401592 0.761718 -0.514273 22 1 0 -3.375260 1.129561 -0.083721 23 1 0 -2.354689 1.144729 -1.568217 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580001 0.8589665 0.6514646 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6990417725 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) = -0.515037708890E-01 A.U. after 14 cycles Convg = 0.3393D-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 0.000513010 -0.000455611 0.000117525 2 6 -0.000360999 -0.000730794 0.000370874 3 6 -0.000368244 0.000728321 0.000377997 4 6 0.000513993 0.000460011 0.000118439 5 1 0.000093249 0.000032776 -0.000034375 6 1 0.000093698 -0.000033286 -0.000034134 7 8 -0.000443554 -0.000002080 -0.000515895 8 8 -0.000258186 0.000381486 0.000002412 9 8 -0.000257929 -0.000380702 0.000002929 10 6 0.000230255 -0.000064367 -0.000713461 11 6 0.000121959 -0.000205214 0.000428627 12 6 0.000119671 0.000205149 0.000426855 13 6 0.000225191 0.000066531 -0.000712531 14 1 -0.000069982 0.000018064 0.000050393 15 1 -0.000035498 -0.000005958 -0.000030684 16 1 -0.000036114 0.000005763 -0.000030520 17 1 -0.000070187 -0.000017447 0.000049430 18 6 -0.000127941 0.000117786 0.000158842 19 1 -0.000012706 -0.000006274 0.000020101 20 1 0.000136586 0.000054353 -0.000112416 21 6 -0.000129902 -0.000125116 0.000162180 22 1 0.000135845 -0.000053072 -0.000114748 23 1 -0.000012216 0.000009682 0.000012161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730794 RMS 0.000277308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000437644 RMS 0.000060916 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 --- -0.01832 0.00022 0.00093 0.00213 0.00230 Eigenvalues --- 0.00391 0.00418 0.00503 0.00568 0.00572 Eigenvalues --- 0.00654 0.00825 0.00839 0.00896 0.01022 Eigenvalues --- 0.01121 0.01358 0.01393 0.01536 0.01618 Eigenvalues --- 0.01674 0.01972 0.02052 0.02137 0.02295 Eigenvalues --- 0.02851 0.03009 0.03304 0.03559 0.03818 Eigenvalues --- 0.04350 0.04370 0.05223 0.05502 0.06177 Eigenvalues --- 0.06321 0.07325 0.07787 0.07862 0.11748 Eigenvalues --- 0.14140 0.16384 0.17826 0.22127 0.25312 Eigenvalues --- 0.25422 0.26909 0.27036 0.28427 0.28845 Eigenvalues --- 0.29844 0.34051 0.34166 0.36286 0.36371 Eigenvalues --- 0.37440 0.37449 0.39593 0.39672 0.46401 Eigenvalues --- 0.63325 1.25771 1.26913 Eigenvectors required to have negative eigenvalues: R8 R14 R9 R16 R4 1 0.31132 0.31114 0.21602 0.21598 0.17467 R21 R7 R15 R22 R24 1 0.17453 0.14939 0.14929 0.14464 0.14459 RFO step: Lambda0=8.976324790D-06 Lambda=-8.70724374D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00131878 RMS(Int)= 0.00000374 Iteration 2 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81412 -0.00009 0.00000 0.00010 0.00010 2.81422 R2 2.66302 -0.00009 0.00000 -0.00048 -0.00047 2.66254 R3 2.30699 -0.00044 0.00000 -0.00049 -0.00049 2.30650 R4 5.34215 -0.00004 0.00000 0.00930 0.00930 5.35144 R5 2.66188 0.00039 0.00000 -0.00045 -0.00046 2.66142 R6 2.06552 0.00001 0.00000 -0.00013 -0.00013 2.06539 R7 5.11201 0.00007 0.00000 0.00440 0.00440 5.11641 R8 4.08103 -0.00012 0.00000 0.00725 0.00725 4.08828 R9 4.83335 -0.00006 0.00000 0.00826 0.00826 4.84161 R10 5.15271 -0.00003 0.00000 0.00315 0.00315 5.15587 R11 5.14289 -0.00002 0.00000 -0.00071 -0.00071 5.14218 R12 2.81410 -0.00008 0.00000 0.00012 0.00012 2.81421 R13 2.06552 0.00001 0.00000 -0.00013 -0.00013 2.06539 R14 4.08124 -0.00012 0.00000 0.00708 0.00708 4.08832 R15 5.11219 0.00007 0.00000 0.00425 0.00425 5.11644 R16 4.83349 -0.00006 0.00000 0.00816 0.00816 4.84165 R17 5.15291 -0.00003 0.00000 0.00298 0.00298 5.15589 R18 5.14344 -0.00002 0.00000 -0.00109 -0.00109 5.14235 R19 2.66302 -0.00009 0.00000 -0.00048 -0.00047 2.66255 R20 2.30699 -0.00044 0.00000 -0.00049 -0.00049 2.30650 R21 5.34214 -0.00004 0.00000 0.00925 0.00925 5.35138 R22 4.53352 -0.00007 0.00000 0.00135 0.00135 4.53487 R23 5.04002 0.00001 0.00000 -0.00240 -0.00240 5.03762 R24 4.53367 -0.00007 0.00000 0.00119 0.00119 4.53486 R25 5.04003 0.00001 0.00000 -0.00251 -0.00251 5.03751 R26 2.63305 0.00025 0.00000 -0.00056 -0.00056 2.63248 R27 2.08317 0.00004 0.00000 0.00009 0.00009 2.08326 R28 2.81701 0.00000 0.00000 -0.00039 -0.00038 2.81662 R29 2.63946 -0.00015 0.00000 0.00110 0.00110 2.64056 R30 2.08004 -0.00004 0.00000 -0.00018 -0.00018 2.07986 R31 2.63306 0.00025 0.00000 -0.00057 -0.00057 2.63249 R32 2.08004 -0.00004 0.00000 -0.00018 -0.00018 2.07986 R33 2.08317 0.00004 0.00000 0.00009 0.00009 2.08326 R34 2.81703 -0.00001 0.00000 -0.00040 -0.00040 2.81663 R35 2.12099 -0.00003 0.00000 0.00009 0.00009 2.12107 R36 2.12853 -0.00018 0.00000 -0.00050 -0.00050 2.12803 R37 2.87863 -0.00002 0.00000 -0.00095 -0.00095 2.87768 R38 2.12853 -0.00018 0.00000 -0.00050 -0.00050 2.12803 R39 2.12096 -0.00002 0.00000 0.00011 0.00011 2.12106 A1 1.90350 -0.00011 0.00000 -0.00068 -0.00068 1.90282 A2 2.35159 0.00001 0.00000 0.00032 0.00032 2.35191 A3 2.02803 0.00010 0.00000 0.00038 0.00038 2.02842 A4 2.06600 -0.00008 0.00000 0.00181 0.00181 2.06781 A5 1.84868 0.00002 0.00000 -0.00238 -0.00237 1.84631 A6 1.86724 -0.00002 0.00000 0.00022 0.00022 1.86746 A7 2.10330 0.00000 0.00000 0.00025 0.00025 2.10355 A8 1.42251 0.00001 0.00000 0.00175 0.00175 1.42426 A9 1.56708 0.00004 0.00000 0.00152 0.00152 1.56860 A10 2.31743 0.00006 0.00000 0.00107 0.00107 2.31850 A11 2.54887 0.00005 0.00000 0.00051 0.00051 2.54937 A12 2.20124 0.00000 0.00000 0.00057 0.00057 2.20181 A13 1.56865 -0.00005 0.00000 0.00011 0.00011 1.56877 A14 1.87789 -0.00004 0.00000 -0.00046 -0.00046 1.87743 A15 2.31879 -0.00002 0.00000 -0.00131 -0.00130 2.31748 A16 1.59180 -0.00004 0.00000 -0.00006 -0.00006 1.59174 A17 1.73315 -0.00003 0.00000 0.00002 0.00002 1.73317 A18 2.08338 0.00006 0.00000 -0.00329 -0.00329 2.08009 A19 1.29133 0.00002 0.00000 -0.00199 -0.00199 1.28935 A20 0.91889 0.00002 0.00000 -0.00236 -0.00236 0.91653 A21 0.84661 0.00004 0.00000 -0.00123 -0.00123 0.84538 A22 0.95507 0.00004 0.00000 -0.00064 -0.00064 0.95443 A23 1.35037 0.00004 0.00000 -0.00076 -0.00076 1.34961 A24 0.88556 -0.00001 0.00000 -0.00042 -0.00042 0.88514 A25 0.86151 0.00002 0.00000 -0.00118 -0.00118 0.86033 A26 0.98333 0.00001 0.00000 -0.00090 -0.00090 0.98243 A27 1.86725 -0.00002 0.00000 0.00022 0.00022 1.86746 A28 2.20127 0.00000 0.00000 0.00055 0.00055 2.20182 A29 1.87786 -0.00003 0.00000 -0.00040 -0.00040 1.87746 A30 1.56856 -0.00005 0.00000 0.00019 0.00020 1.56875 A31 2.31874 -0.00002 0.00000 -0.00124 -0.00124 2.31750 A32 1.59186 -0.00004 0.00000 -0.00006 -0.00006 1.59180 A33 1.73334 -0.00003 0.00000 -0.00006 -0.00006 1.73328 A34 2.10334 0.00000 0.00000 0.00022 0.00022 2.10356 A35 1.42251 0.00001 0.00000 0.00175 0.00175 1.42426 A36 1.56695 0.00004 0.00000 0.00158 0.00158 1.56853 A37 2.31733 0.00006 0.00000 0.00113 0.00113 2.31846 A38 2.54862 0.00005 0.00000 0.00065 0.00065 2.54927 A39 2.08335 0.00006 0.00000 -0.00328 -0.00328 2.08007 A40 1.29139 0.00002 0.00000 -0.00203 -0.00203 1.28936 A41 0.91880 0.00002 0.00000 -0.00234 -0.00234 0.91646 A42 0.88546 0.00000 0.00000 -0.00034 -0.00034 0.88511 A43 0.84658 0.00004 0.00000 -0.00122 -0.00122 0.84537 A44 0.95502 0.00004 0.00000 -0.00060 -0.00060 0.95442 A45 1.35027 0.00004 0.00000 -0.00068 -0.00068 1.34958 A46 0.86148 0.00002 0.00000 -0.00115 -0.00115 0.86033 A47 0.98321 0.00001 0.00000 -0.00082 -0.00082 0.98239 A48 1.90351 -0.00011 0.00000 -0.00068 -0.00068 1.90283 A49 2.35159 0.00001 0.00000 0.00032 0.00032 2.35191 A50 2.02803 0.00010 0.00000 0.00038 0.00039 2.02841 A51 2.06594 -0.00008 0.00000 0.00186 0.00186 2.06780 A52 1.84867 0.00002 0.00000 -0.00238 -0.00237 1.84630 A53 1.88314 0.00025 0.00000 0.00100 0.00099 1.88413 A54 0.87620 0.00000 0.00000 -0.00122 -0.00122 0.87497 A55 1.36791 0.00001 0.00000 0.00011 0.00011 1.36802 A56 1.49430 0.00002 0.00000 0.00118 0.00118 1.49548 A57 2.19918 0.00001 0.00000 -0.00234 -0.00234 2.19684 A58 2.16016 0.00002 0.00000 -0.00091 -0.00091 2.15926 A59 1.42353 0.00002 0.00000 0.00108 0.00108 1.42461 A60 2.09406 -0.00004 0.00000 -0.00018 -0.00018 2.09389 A61 2.09209 -0.00001 0.00000 0.00104 0.00104 2.09313 A62 2.02940 0.00003 0.00000 -0.00048 -0.00048 2.02891 A63 1.57297 0.00005 0.00000 -0.00014 -0.00014 1.57283 A64 2.07324 0.00001 0.00000 -0.00101 -0.00101 2.07222 A65 2.06323 -0.00001 0.00000 -0.00001 -0.00001 2.06322 A66 2.10709 0.00002 0.00000 0.00014 0.00015 2.10724 A67 2.10023 -0.00001 0.00000 -0.00012 -0.00012 2.10010 A68 1.57301 0.00005 0.00000 -0.00017 -0.00017 1.57284 A69 2.07321 0.00001 0.00000 -0.00100 -0.00100 2.07221 A70 2.06323 -0.00001 0.00000 -0.00001 -0.00001 2.06322 A71 2.10023 -0.00001 0.00000 -0.00012 -0.00012 2.10011 A72 2.10709 0.00002 0.00000 0.00015 0.00015 2.10724 A73 0.87620 -0.00001 0.00000 -0.00124 -0.00124 0.87496 A74 1.36785 0.00001 0.00000 0.00014 0.00014 1.36799 A75 1.49440 0.00002 0.00000 0.00112 0.00112 1.49552 A76 2.19915 0.00001 0.00000 -0.00233 -0.00233 2.19682 A77 2.16018 0.00002 0.00000 -0.00092 -0.00092 2.15925 A78 1.42349 0.00002 0.00000 0.00109 0.00109 1.42458 A79 2.09404 -0.00005 0.00000 -0.00016 -0.00016 2.09388 A80 2.09212 -0.00001 0.00000 0.00102 0.00102 2.09314 A81 2.02939 0.00003 0.00000 -0.00048 -0.00048 2.02891 A82 2.75845 -0.00001 0.00000 0.00128 0.00128 2.75973 A83 1.54986 0.00004 0.00000 0.00000 0.00000 1.54986 A84 0.97066 0.00000 0.00000 -0.00151 -0.00151 0.96915 A85 2.57761 0.00000 0.00000 -0.00098 -0.00098 2.57663 A86 1.79286 0.00004 0.00000 0.00025 0.00025 1.79310 A87 1.92143 -0.00003 0.00000 -0.00025 -0.00025 1.92118 A88 1.87523 0.00003 0.00000 0.00039 0.00039 1.87562 A89 1.98171 0.00001 0.00000 0.00035 0.00035 1.98206 A90 1.85834 -0.00001 0.00000 -0.00085 -0.00085 1.85749 A91 1.91888 0.00003 0.00000 -0.00002 -0.00002 1.91886 A92 1.90359 -0.00004 0.00000 0.00032 0.00032 1.90391 A93 1.54966 0.00004 0.00000 0.00012 0.00012 1.54978 A94 2.75854 -0.00001 0.00000 0.00123 0.00123 2.75977 A95 1.79256 0.00004 0.00000 0.00043 0.00042 1.79298 A96 2.57793 0.00000 0.00000 -0.00118 -0.00118 2.57675 A97 0.97080 0.00000 0.00000 -0.00160 -0.00160 0.96920 A98 1.98171 0.00001 0.00000 0.00034 0.00034 1.98205 A99 1.87520 0.00003 0.00000 0.00041 0.00041 1.87562 A100 1.92145 -0.00003 0.00000 -0.00026 -0.00026 1.92119 A101 1.90358 -0.00004 0.00000 0.00033 0.00033 1.90391 A102 1.91888 0.00003 0.00000 -0.00002 -0.00002 1.91886 A103 1.85837 -0.00001 0.00000 -0.00088 -0.00087 1.85750 D1 0.00936 0.00001 0.00000 -0.00281 -0.00280 0.00655 D2 2.68959 -0.00003 0.00000 -0.00066 -0.00066 2.68893 D3 -1.51352 0.00006 0.00000 -0.00344 -0.00344 -1.51696 D4 -2.35102 0.00002 0.00000 -0.00211 -0.00211 -2.35312 D5 -1.87932 0.00005 0.00000 -0.00362 -0.00362 -1.88294 D6 -2.41872 0.00002 0.00000 -0.00455 -0.00455 -2.42327 D7 -3.11973 -0.00004 0.00000 -0.00519 -0.00519 -3.12492 D8 -0.43950 -0.00008 0.00000 -0.00305 -0.00305 -0.44254 D9 1.64057 0.00000 0.00000 -0.00582 -0.00582 1.63475 D10 0.80307 -0.00003 0.00000 -0.00449 -0.00449 0.79858 D11 1.27478 0.00000 0.00000 -0.00601 -0.00601 1.26877 D12 0.73537 -0.00003 0.00000 -0.00694 -0.00694 0.72844 D13 -0.01522 -0.00001 0.00000 0.00454 0.00454 -0.01068 D14 3.11648 0.00003 0.00000 0.00643 0.00643 3.12291 D15 -0.93580 0.00007 0.00000 0.00506 0.00506 -0.93074 D16 2.12580 -0.00009 0.00000 -0.00225 -0.00225 2.12355 D17 -0.58843 -0.00013 0.00000 -0.00232 -0.00232 -0.59075 D18 -2.71477 -0.00007 0.00000 -0.00180 -0.00180 -2.71657 D19 1.48187 -0.00013 0.00000 -0.00132 -0.00133 1.48055 D20 -1.84450 0.00000 0.00000 -0.00246 -0.00246 -1.84696 D21 1.72446 -0.00004 0.00000 -0.00253 -0.00253 1.72193 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0.00051 0.00051 -0.90876 D59 2.36990 0.00004 0.00000 0.00123 0.00124 2.37113 D60 -1.26629 0.00000 0.00000 0.00332 0.00332 -1.26297 D61 0.50895 0.00000 0.00000 -0.00035 -0.00035 0.50860 D62 0.95489 0.00004 0.00000 -0.00065 -0.00065 0.95425 D63 0.51749 0.00001 0.00000 -0.00061 -0.00061 0.51689 D64 0.00009 0.00000 0.00000 -0.00006 -0.00006 0.00004 D65 -0.39200 0.00001 0.00000 0.00001 0.00001 -0.39199 D66 2.76207 0.00003 0.00000 0.00111 0.00111 2.76318 D67 -0.87412 -0.00001 0.00000 0.00320 0.00320 -0.87092 D68 0.90112 -0.00001 0.00000 -0.00047 -0.00047 0.90065 D69 1.34706 0.00003 0.00000 -0.00077 -0.00077 1.34629 D70 0.90966 0.00000 0.00000 -0.00073 -0.00073 0.90893 D71 0.39226 -0.00001 0.00000 -0.00018 -0.00018 0.39208 D72 0.00017 0.00000 0.00000 -0.00011 -0.00011 0.00006 D73 1.87090 -0.00001 0.00000 0.00015 0.00015 1.87105 D74 -0.31553 -0.00003 0.00000 0.00080 0.00080 -0.31473 D75 -0.00007 0.00000 0.00000 0.00003 0.00003 -0.00005 D76 -2.18649 -0.00002 0.00000 0.00068 0.00068 -2.18582 D77 -2.31216 0.00001 0.00000 0.00091 0.00091 -2.31125 D78 1.78461 -0.00001 0.00000 0.00156 0.00156 1.78616 D79 -2.71404 0.00002 0.00000 0.00095 0.00095 -2.71309 D80 1.38273 0.00000 0.00000 0.00160 0.00160 1.38432 D81 -1.59811 0.00001 0.00000 0.00017 0.00017 -1.59794 D82 2.49865 -0.00001 0.00000 0.00082 0.00082 2.49947 D83 -1.73777 0.00002 0.00000 0.00000 0.00000 -1.73777 D84 2.35899 0.00000 0.00000 0.00065 0.00065 2.35964 D85 -0.53459 -0.00003 0.00000 -0.00515 -0.00515 -0.53974 D86 2.00134 -0.00004 0.00000 0.00084 0.00084 2.00219 D87 -2.53610 0.00001 0.00000 -0.00589 -0.00589 -2.54199 D88 -0.00017 0.00000 0.00000 0.00010 0.00010 -0.00006 D89 -0.98279 -0.00002 0.00000 -0.00573 -0.00573 -0.98852 D90 1.55314 -0.00004 0.00000 0.00026 0.00026 1.55341 D91 0.10744 0.00000 0.00000 -0.00662 -0.00662 0.10082 D92 2.64337 -0.00001 0.00000 -0.00063 -0.00063 2.64275 D93 -0.00938 -0.00001 0.00000 0.00279 0.00279 -0.00659 D94 3.11971 0.00004 0.00000 0.00517 0.00517 3.12488 D95 -2.68974 0.00003 0.00000 0.00073 0.00073 -2.68901 D96 0.43934 0.00008 0.00000 0.00312 0.00312 0.44246 D97 1.51340 -0.00006 0.00000 0.00351 0.00351 1.51691 D98 -1.64069 0.00000 0.00000 0.00589 0.00589 -1.63480 D99 2.35090 -0.00002 0.00000 0.00219 0.00219 2.35308 D100 -0.80320 0.00003 0.00000 0.00457 0.00457 -0.79863 D101 1.87934 -0.00005 0.00000 0.00364 0.00364 1.88298 D102 -1.27476 0.00000 0.00000 0.00602 0.00602 -1.26874 D103 2.41870 -0.00002 0.00000 0.00461 0.00461 2.42331 D104 -0.73540 0.00003 0.00000 0.00699 0.00699 -0.72841 D105 -0.00007 0.00000 0.00000 0.00003 0.00003 -0.00005 D106 2.18634 0.00002 0.00000 -0.00061 -0.00061 2.18573 D107 -1.87106 0.00001 0.00000 -0.00008 -0.00008 -1.87114 D108 0.31535 0.00003 0.00000 -0.00072 -0.00072 0.31463 D109 2.31195 -0.00001 0.00000 -0.00081 -0.00081 2.31115 D110 -1.78482 0.00001 0.00000 -0.00145 -0.00145 -1.78627 D111 2.71405 -0.00002 0.00000 -0.00095 -0.00095 2.71310 D112 -1.38273 0.00000 0.00000 -0.00159 -0.00159 -1.38432 D113 1.59812 -0.00001 0.00000 -0.00017 -0.00017 1.59795 D114 -2.49865 0.00001 0.00000 -0.00081 -0.00081 -2.49947 D115 1.73785 -0.00002 0.00000 -0.00005 -0.00005 1.73780 D116 -2.35893 0.00000 0.00000 -0.00069 -0.00069 -2.35962 D117 -0.00017 0.00000 0.00000 0.00010 0.00010 -0.00006 D118 2.53518 -0.00001 0.00000 0.00647 0.00647 2.54165 D119 -2.00171 0.00004 0.00000 -0.00065 -0.00065 -2.00236 D120 0.53364 0.00003 0.00000 0.00571 0.00571 0.53935 D121 -1.55331 0.00004 0.00000 -0.00016 -0.00016 -1.55347 D122 0.98204 0.00002 0.00000 0.00620 0.00621 0.98824 D123 -2.64354 0.00001 0.00000 0.00074 0.00074 -2.64280 D124 -0.10820 0.00000 0.00000 0.00710 0.00711 -0.10109 D125 0.01523 0.00001 0.00000 -0.00454 -0.00453 0.01069 D126 -3.11647 -0.00003 0.00000 -0.00642 -0.00642 -3.12289 D127 0.93590 -0.00007 0.00000 -0.00511 -0.00511 0.93079 D128 -2.12587 0.00009 0.00000 0.00229 0.00229 -2.12358 D129 0.58817 0.00013 0.00000 0.00245 0.00245 0.59063 D130 2.71455 0.00007 0.00000 0.00190 0.00190 2.71646 D131 -1.48214 0.00013 0.00000 0.00145 0.00146 -1.48068 D132 1.84450 0.00000 0.00000 0.00246 0.00246 1.84696 D133 -1.72464 0.00004 0.00000 0.00262 0.00262 -1.72202 D134 0.40174 -0.00001 0.00000 0.00207 0.00207 0.40381 D135 2.48823 0.00004 0.00000 0.00162 0.00162 2.48986 D136 2.01136 0.00000 0.00000 0.00024 0.00024 2.01160 D137 -2.01151 0.00000 0.00000 -0.00017 -0.00017 -2.01168 D138 -1.59194 -0.00001 0.00000 -0.00011 -0.00011 -1.59205 D139 1.38007 0.00000 0.00000 -0.00004 -0.00004 1.38004 D140 -1.19865 -0.00004 0.00000 -0.00093 -0.00093 -1.19959 D141 1.77336 -0.00004 0.00000 -0.00085 -0.00085 1.77251 D142 -2.95244 -0.00006 0.00000 -0.00166 -0.00166 -2.95409 D143 0.01958 -0.00005 0.00000 -0.00158 -0.00158 0.01800 D144 0.59015 0.00001 0.00000 -0.00262 -0.00262 0.58753 D145 -2.72102 0.00002 0.00000 -0.00254 -0.00254 -2.72356 D146 1.13673 0.00001 0.00000 0.00187 0.00186 1.13859 D147 -3.04001 -0.00002 0.00000 0.00279 0.00278 -3.03723 D148 -1.02309 -0.00003 0.00000 0.00184 0.00184 -1.02126 D149 -0.56451 -0.00001 0.00000 0.00245 0.00245 -0.56205 D150 1.54194 -0.00003 0.00000 0.00337 0.00337 1.54531 D151 -2.72433 -0.00004 0.00000 0.00242 0.00243 -2.72190 D152 2.96371 0.00006 0.00000 0.00147 0.00147 2.96519 D153 -1.21302 0.00004 0.00000 0.00239 0.00238 -1.21064 D154 0.80390 0.00003 0.00000 0.00144 0.00144 0.80534 D155 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00002 D156 -0.80841 0.00003 0.00000 -0.00152 -0.00152 -0.80993 D157 2.16427 0.00004 0.00000 -0.00140 -0.00140 2.16287 D158 0.80849 -0.00003 0.00000 0.00148 0.00148 0.80997 D159 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D160 2.97273 0.00001 0.00000 0.00010 0.00010 2.97282 D161 -2.16421 -0.00004 0.00000 0.00138 0.00138 -2.16284 D162 -2.97266 -0.00001 0.00000 -0.00013 -0.00013 -2.97279 D163 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D164 1.59192 0.00001 0.00000 0.00011 0.00011 1.59203 D165 1.19879 0.00004 0.00000 0.00086 0.00086 1.19965 D166 2.95250 0.00006 0.00000 0.00160 0.00161 2.95410 D167 -0.59012 -0.00001 0.00000 0.00259 0.00259 -0.58753 D168 -1.38008 0.00000 0.00000 0.00002 0.00002 -1.38005 D169 -1.77320 0.00004 0.00000 0.00077 0.00077 -1.77243 D170 -0.01950 0.00005 0.00000 0.00151 0.00152 -0.01798 D171 2.72107 -0.00002 0.00000 0.00250 0.00250 2.72358 D172 1.02289 0.00003 0.00000 -0.00169 -0.00169 1.02120 D173 3.03978 0.00002 0.00000 -0.00262 -0.00261 3.03717 D174 -1.13692 -0.00001 0.00000 -0.00173 -0.00173 -1.13865 D175 2.72404 0.00004 0.00000 -0.00224 -0.00224 2.72180 D176 -1.54225 0.00003 0.00000 -0.00317 -0.00317 -1.54542 D177 0.56423 0.00001 0.00000 -0.00228 -0.00228 0.56195 D178 -0.80421 -0.00003 0.00000 -0.00124 -0.00124 -0.80545 D179 1.21268 -0.00004 0.00000 -0.00216 -0.00216 1.21052 D180 -2.96402 -0.00006 0.00000 -0.00127 -0.00127 -2.96529 D181 0.00009 0.00000 0.00000 -0.00005 -0.00005 0.00003 D182 0.32981 0.00000 0.00000 -0.00040 -0.00040 0.32941 D183 -0.82385 0.00002 0.00000 -0.00188 -0.00188 -0.82572 D184 -2.91423 0.00001 0.00000 -0.00286 -0.00285 -2.91709 D185 1.33737 0.00002 0.00000 -0.00198 -0.00198 1.33539 D186 -0.32959 0.00000 0.00000 0.00027 0.00027 -0.32932 D187 0.00014 0.00000 0.00000 -0.00008 -0.00008 0.00006 D188 -1.15352 0.00002 0.00000 -0.00156 -0.00156 -1.15508 D189 3.03928 0.00000 0.00000 -0.00253 -0.00253 3.03675 D190 1.00770 0.00002 0.00000 -0.00166 -0.00166 1.00604 D191 0.82412 -0.00002 0.00000 0.00171 0.00171 0.82583 D192 1.15384 -0.00002 0.00000 0.00136 0.00136 1.15521 D193 0.00019 0.00000 0.00000 -0.00011 -0.00011 0.00007 D194 -2.09020 -0.00001 0.00000 -0.00109 -0.00109 -2.09129 D195 2.16140 0.00000 0.00000 -0.00022 -0.00022 2.16118 D196 -1.33708 -0.00002 0.00000 0.00180 0.00180 -1.33528 D197 -1.00735 -0.00002 0.00000 0.00146 0.00145 -1.00590 D198 -2.16101 0.00000 0.00000 -0.00002 -0.00002 -2.16103 D199 2.03179 -0.00001 0.00000 -0.00100 -0.00100 2.03079 D200 0.00021 0.00000 0.00000 -0.00013 -0.00013 0.00008 D201 2.91455 -0.00001 0.00000 0.00265 0.00265 2.91720 D202 -3.03891 0.00000 0.00000 0.00231 0.00230 -3.03661 D203 2.09062 0.00001 0.00000 0.00083 0.00083 2.09144 D204 0.00023 0.00000 0.00000 -0.00015 -0.00015 0.00008 D205 -2.03135 0.00001 0.00000 0.00073 0.00072 -2.03063 Item Value Threshold Converged? Maximum Force 0.000438 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.011830 0.001800 NO RMS Displacement 0.001319 0.001200 NO Predicted change in Energy= 1.297736D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.481249 -1.139223 -0.192567 2 6 0 0.314649 -0.704017 -1.009527 3 6 0 0.314370 0.704347 -1.009377 4 6 0 1.480810 1.139838 -0.192351 5 1 0 -0.082732 -1.348819 -1.797484 6 1 0 -0.083315 1.349165 -1.797166 7 8 0 2.154696 0.000391 0.290041 8 8 0 1.955370 -2.219151 0.121596 9 8 0 1.954532 2.219887 0.122003 10 6 0 -1.304832 1.356984 0.268410 11 6 0 -0.880462 0.698313 1.420215 12 6 0 -0.880235 -0.699011 1.420024 13 6 0 -1.304366 -1.357505 0.268026 14 1 0 -1.152383 2.444169 0.167889 15 1 0 -0.407129 1.254019 2.243928 16 1 0 -0.406732 -1.254789 2.243591 17 1 0 -1.151567 -2.444615 0.167218 18 6 0 -2.378485 -0.761723 -0.576300 19 1 0 -2.298313 -1.144368 -1.628437 20 1 0 -3.365143 -1.130204 -0.177755 21 6 0 -2.378781 0.761078 -0.576043 22 1 0 -3.365549 1.129041 -0.177289 23 1 0 -2.298841 1.144106 -1.628051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489222 0.000000 3 C 2.329706 1.408364 0.000000 4 C 2.279061 2.329702 1.489217 0.000000 5 H 2.250717 1.092959 2.234791 3.348810 0.000000 6 H 3.348831 2.234795 1.092957 2.250719 2.697984 7 O 1.408957 2.360262 2.360263 1.408958 3.344280 8 O 1.220547 2.503405 3.538195 3.406843 2.931588 9 O 3.406841 3.538190 2.503401 1.220547 4.535475 10 C 3.769057 2.916087 2.163444 2.831829 3.617017 11 C 3.399306 3.049338 2.707504 2.893254 3.896243 12 C 2.893240 2.707487 3.049341 3.399361 3.377961 13 C 2.831862 2.163422 2.916041 3.769068 2.399750 14 H 4.461686 3.667365 2.562090 2.960533 4.403817 15 H 3.902575 3.865208 3.377380 3.084285 4.817988 16 H 3.084266 3.377353 3.865230 3.902675 4.055133 17 H 2.960610 2.562069 3.667330 4.461727 2.490629 18 C 3.897089 2.728367 3.096512 4.319434 2.665793 19 H 4.043122 2.721127 3.259922 4.643459 2.231407 20 H 4.846423 3.796624 4.194758 5.351315 3.666816 21 C 4.319493 3.096607 2.728380 3.897066 3.348943 22 H 5.351327 4.194828 3.796649 4.846395 4.420601 23 H 4.643628 3.260132 2.721216 4.043144 3.339838 6 7 8 9 10 6 H 0.000000 7 O 3.344296 0.000000 8 O 4.535501 2.234832 0.000000 9 O 2.931585 2.234830 4.439038 0.000000 10 C 2.399744 3.716066 4.841406 3.374832 0.000000 11 C 3.377957 3.313091 4.270826 3.469543 1.393051 12 C 3.896205 3.313129 3.469495 4.270916 2.394496 13 C 3.616911 3.716110 3.374871 4.841432 2.714489 14 H 2.490659 4.113847 5.604179 3.115338 1.102414 15 H 4.055163 3.457196 4.706231 3.318570 2.172359 16 H 4.817976 3.457274 3.318491 4.706386 3.395479 17 H 4.403718 4.113941 3.115441 5.604237 3.806033 18 C 3.348756 4.677723 4.625306 5.305908 2.520949 19 H 3.339519 4.981999 4.723515 5.698153 3.292688 20 H 4.420426 5.653822 5.439051 6.293800 3.260376 21 C 2.665736 4.677730 5.305971 4.625256 1.490493 22 H 3.666813 5.653791 6.293799 5.439006 2.120652 23 H 2.231413 4.982083 5.698340 4.723471 2.151729 11 12 13 14 15 11 C 0.000000 12 C 1.397325 0.000000 13 C 2.394498 1.393054 0.000000 14 H 2.165704 3.394332 3.806028 0.000000 15 H 1.100616 2.171860 3.395479 2.506351 0.000000 16 H 2.171860 1.100616 2.172361 4.306602 2.508808 17 H 3.394333 2.165705 1.102415 4.888784 4.306601 18 C 2.891686 2.496797 1.490495 3.512106 3.987875 19 H 3.834064 3.391519 2.151727 4.173433 4.931941 20 H 3.474280 2.985564 2.120658 4.218048 4.505432 21 C 2.496786 2.891674 2.520954 2.211398 3.476008 22 H 2.985499 3.474187 3.260321 2.597464 3.824940 23 H 3.391527 3.834095 3.292742 2.495983 4.310786 16 17 18 19 20 16 H 0.000000 17 H 2.506351 0.000000 18 C 3.476019 2.211396 0.000000 19 H 4.310785 2.496006 1.122424 0.000000 20 H 3.825001 2.597422 1.126105 1.800779 0.000000 21 C 3.987860 3.512116 1.522801 2.178240 2.169906 22 H 4.505320 4.217988 2.169907 2.900553 2.259246 23 H 4.931976 4.173506 2.178235 2.288474 2.900492 21 22 23 21 C 0.000000 22 H 1.126106 0.000000 23 H 1.122419 1.800779 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.467371 -1.139515 -0.243113 2 6 0 0.277964 -0.704186 -1.026426 3 6 0 0.277933 0.704178 -1.026417 4 6 0 1.467334 1.139546 -0.243124 5 1 0 -0.141897 -1.348997 -1.802631 6 1 0 -0.142004 1.348987 -1.802580 7 8 0 2.154540 0.000028 0.219922 8 8 0 1.950095 -2.219496 0.057479 9 8 0 1.950037 2.219543 0.057443 10 6 0 -1.303957 1.357228 0.297079 11 6 0 -0.846940 0.698598 1.436347 12 6 0 -0.846960 -0.698726 1.436297 13 6 0 -1.303972 -1.357261 0.296967 14 1 0 -1.154256 2.444376 0.192125 15 1 0 -0.350151 1.254304 2.246131 16 1 0 -0.350198 -1.254505 2.246046 17 1 0 -1.154306 -2.444408 0.191945 18 6 0 -2.401691 -0.761375 -0.516363 19 1 0 -2.351703 -1.144139 -1.570322 20 1 0 -3.376614 -1.129643 -0.089729 21 6 0 -2.401716 0.761426 -0.516258 22 1 0 -3.376616 1.129603 -0.089491 23 1 0 -2.351824 1.144335 -1.570163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576641 0.8577973 0.6508429 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5957683816 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) = -0.515048155075E-01 A.U. after 13 cycles Convg = 0.3816D-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 -0.000057124 -0.000038961 0.000050918 2 6 0.000093891 0.000169626 -0.000107452 3 6 0.000094651 -0.000169799 -0.000107006 4 6 -0.000055655 0.000040344 0.000051876 5 1 -0.000006782 0.000001486 0.000055224 6 1 -0.000005443 -0.000001787 0.000053899 7 8 0.000003719 -0.000000446 -0.000087465 8 8 0.000020601 -0.000039338 0.000017845 9 8 0.000020515 0.000040031 0.000018336 10 6 -0.000092945 0.000030433 0.000305078 11 6 -0.000041597 0.000173276 -0.000217979 12 6 -0.000041858 -0.000174238 -0.000220451 13 6 -0.000092650 -0.000030392 0.000306688 14 1 0.000033133 -0.000046229 -0.000017867 15 1 0.000011385 0.000002798 -0.000003813 16 1 0.000011263 -0.000002867 -0.000004015 17 1 0.000032994 0.000046754 -0.000017630 18 6 0.000037025 -0.000081362 -0.000042081 19 1 -0.000001079 -0.000007476 -0.000023069 20 1 0.000000013 -0.000002121 0.000027490 21 6 0.000036787 0.000079315 -0.000040035 22 1 -0.000000119 0.000002231 0.000027036 23 1 -0.000000725 0.000008722 -0.000025528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306688 RMS 0.000087391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000143178 RMS 0.000018679 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 --- -0.02116 0.00023 0.00093 0.00212 0.00310 Eigenvalues --- 0.00374 0.00391 0.00503 0.00568 0.00580 Eigenvalues --- 0.00654 0.00825 0.00835 0.00896 0.01038 Eigenvalues --- 0.01121 0.01358 0.01393 0.01578 0.01618 Eigenvalues --- 0.01673 0.01974 0.02052 0.02137 0.02295 Eigenvalues --- 0.02851 0.03009 0.03309 0.03559 0.03818 Eigenvalues --- 0.04352 0.04371 0.05223 0.05502 0.06179 Eigenvalues --- 0.06321 0.07325 0.07785 0.07861 0.11754 Eigenvalues --- 0.14140 0.16385 0.17824 0.22129 0.25312 Eigenvalues --- 0.25416 0.26909 0.27036 0.28427 0.28845 Eigenvalues --- 0.29842 0.34046 0.34166 0.36280 0.36365 Eigenvalues --- 0.37440 0.37446 0.39581 0.39671 0.46399 Eigenvalues --- 0.63325 1.25771 1.26912 Eigenvectors required to have negative eigenvalues: R8 R14 R9 R16 R4 1 0.31085 0.31025 0.21727 0.21690 0.18368 R21 R7 R15 R22 R24 1 0.18346 0.14126 0.14093 0.13859 0.13835 RFO step: Lambda0=1.066328712D-06 Lambda=-1.10101513D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043903 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81422 0.00001 0.00000 -0.00003 -0.00003 2.81419 R2 2.66254 -0.00001 0.00000 0.00004 0.00004 2.66258 R3 2.30650 0.00005 0.00000 0.00005 0.00005 2.30655 R4 5.35144 0.00000 0.00000 -0.00247 -0.00247 5.34897 R5 2.66142 -0.00003 0.00000 0.00020 0.00020 2.66162 R6 2.06539 -0.00003 0.00000 -0.00005 -0.00005 2.06534 R7 5.11641 -0.00006 0.00000 -0.00234 -0.00234 5.11407 R8 4.08828 0.00005 0.00000 -0.00215 -0.00215 4.08612 R9 4.84161 0.00001 0.00000 -0.00264 -0.00264 4.83897 R10 5.15587 0.00000 0.00000 -0.00110 -0.00110 5.15477 R11 5.14218 0.00000 0.00000 0.00039 0.00039 5.14257 R12 2.81421 0.00001 0.00000 -0.00002 -0.00002 2.81419 R13 2.06539 -0.00003 0.00000 -0.00005 -0.00005 2.06534 R14 4.08832 0.00005 0.00000 -0.00217 -0.00217 4.08615 R15 5.11644 -0.00005 0.00000 -0.00237 -0.00237 5.11407 R16 4.84165 0.00001 0.00000 -0.00265 -0.00265 4.83900 R17 5.15589 0.00000 0.00000 -0.00111 -0.00111 5.15478 R18 5.14235 0.00000 0.00000 0.00009 0.00009 5.14245 R19 2.66255 -0.00001 0.00000 0.00003 0.00003 2.66258 R20 2.30650 0.00005 0.00000 0.00005 0.00005 2.30655 R21 5.35138 0.00000 0.00000 -0.00226 -0.00226 5.34912 R22 4.53487 0.00002 0.00000 -0.00069 -0.00069 4.53418 R23 5.03762 -0.00001 0.00000 0.00023 0.00023 5.03785 R24 4.53486 0.00002 0.00000 -0.00069 -0.00069 4.53417 R25 5.03751 0.00000 0.00000 0.00039 0.00039 5.03790 R26 2.63248 -0.00014 0.00000 -0.00002 -0.00002 2.63247 R27 2.08326 -0.00004 0.00000 -0.00009 -0.00009 2.08317 R28 2.81662 0.00000 0.00000 0.00009 0.00009 2.81672 R29 2.64056 0.00012 0.00000 -0.00019 -0.00019 2.64037 R30 2.07986 0.00000 0.00000 0.00004 0.00004 2.07990 R31 2.63249 -0.00014 0.00000 -0.00002 -0.00002 2.63247 R32 2.07986 0.00000 0.00000 0.00004 0.00004 2.07990 R33 2.08326 -0.00004 0.00000 -0.00009 -0.00009 2.08317 R34 2.81663 0.00000 0.00000 0.00009 0.00009 2.81672 R35 2.12107 0.00002 0.00000 0.00006 0.00006 2.12113 R36 2.12803 0.00001 0.00000 0.00003 0.00003 2.12806 R37 2.87768 0.00006 0.00000 0.00042 0.00042 2.87810 R38 2.12803 0.00001 0.00000 0.00003 0.00003 2.12806 R39 2.12106 0.00002 0.00000 0.00006 0.00006 2.12112 A1 1.90282 -0.00002 0.00000 -0.00011 -0.00012 1.90271 A2 2.35191 0.00001 0.00000 0.00012 0.00012 2.35203 A3 2.02842 0.00001 0.00000 -0.00001 -0.00001 2.02841 A4 2.06781 0.00000 0.00000 0.00075 0.00075 2.06856 A5 1.84631 0.00000 0.00000 -0.00054 -0.00054 1.84577 A6 1.86746 0.00001 0.00000 0.00003 0.00003 1.86749 A7 2.10355 -0.00001 0.00000 -0.00026 -0.00026 2.10329 A8 1.42426 0.00000 0.00000 -0.00040 -0.00040 1.42387 A9 1.56860 -0.00002 0.00000 -0.00043 -0.00043 1.56817 A10 2.31850 -0.00002 0.00000 -0.00015 -0.00015 2.31835 A11 2.54937 -0.00002 0.00000 -0.00018 -0.00018 2.54919 A12 2.20181 0.00001 0.00000 -0.00010 -0.00010 2.20171 A13 1.56877 0.00001 0.00000 -0.00005 -0.00005 1.56871 A14 1.87743 0.00000 0.00000 0.00018 0.00018 1.87761 A15 2.31748 0.00000 0.00000 0.00044 0.00044 2.31792 A16 1.59174 0.00001 0.00000 0.00009 0.00009 1.59183 A17 1.73317 0.00001 0.00000 0.00014 0.00014 1.73331 A18 2.08009 -0.00003 0.00000 0.00095 0.00095 2.08104 A19 1.28935 0.00000 0.00000 0.00048 0.00048 1.28983 A20 0.91653 0.00000 0.00000 0.00051 0.00051 0.91704 A21 0.84538 -0.00003 0.00000 0.00044 0.00044 0.84582 A22 0.95443 -0.00002 0.00000 0.00033 0.00033 0.95476 A23 1.34961 -0.00002 0.00000 0.00037 0.00037 1.34998 A24 0.88514 0.00000 0.00000 0.00012 0.00012 0.88527 A25 0.86033 -0.00001 0.00000 0.00037 0.00037 0.86070 A26 0.98243 0.00000 0.00000 0.00024 0.00024 0.98267 A27 1.86746 0.00001 0.00000 0.00003 0.00003 1.86749 A28 2.20182 0.00001 0.00000 -0.00010 -0.00010 2.20172 A29 1.87746 0.00000 0.00000 0.00012 0.00012 1.87758 A30 1.56875 0.00001 0.00000 -0.00003 -0.00003 1.56872 A31 2.31750 0.00000 0.00000 0.00038 0.00038 2.31788 A32 1.59180 0.00001 0.00000 -0.00004 -0.00004 1.59176 A33 1.73328 0.00001 0.00000 -0.00008 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-0.00015 -0.00015 -2.72205 D152 2.96519 -0.00001 0.00000 -0.00043 -0.00043 2.96475 D153 -1.21064 -0.00002 0.00000 -0.00075 -0.00075 -1.21139 D154 0.80534 -0.00001 0.00000 -0.00051 -0.00051 0.80483 D155 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00003 D156 -0.80993 -0.00002 0.00000 0.00002 0.00002 -0.80991 D157 2.16287 -0.00002 0.00000 -0.00002 -0.00002 2.16286 D158 0.80997 0.00002 0.00000 -0.00011 -0.00011 0.80987 D159 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D160 2.97282 0.00000 0.00000 -0.00008 -0.00008 2.97275 D161 -2.16284 0.00002 0.00000 -0.00006 -0.00006 -2.16290 D162 -2.97279 0.00000 0.00000 0.00001 0.00001 -2.97278 D163 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D164 1.59203 0.00000 0.00000 0.00024 0.00024 1.59227 D165 1.19965 -0.00001 0.00000 -0.00001 -0.00001 1.19964 D166 2.95410 -0.00002 0.00000 -0.00062 -0.00062 2.95349 D167 -0.58753 0.00001 0.00000 -0.00024 -0.00024 -0.58777 D168 -1.38005 0.00000 0.00000 0.00027 0.00027 -1.37978 D169 -1.77243 -0.00001 0.00000 0.00001 0.00001 -1.77242 D170 -0.01798 -0.00002 0.00000 -0.00059 -0.00059 -0.01857 D171 2.72358 0.00001 0.00000 -0.00022 -0.00022 2.72336 D172 1.02120 -0.00001 0.00000 0.00054 0.00054 1.02173 D173 3.03717 -0.00001 0.00000 0.00079 0.00079 3.03795 D174 -1.13865 -0.00001 0.00000 0.00045 0.00045 -1.13820 D175 2.72180 -0.00002 0.00000 0.00037 0.00037 2.72217 D176 -1.54542 -0.00001 0.00000 0.00062 0.00062 -1.54480 D177 0.56195 -0.00002 0.00000 0.00028 0.00028 0.56223 D178 -0.80545 0.00001 0.00000 0.00071 0.00071 -0.80473 D179 1.21052 0.00002 0.00000 0.00096 0.00096 1.21148 D180 -2.96529 0.00001 0.00000 0.00062 0.00062 -2.96467 D181 0.00003 0.00000 0.00000 -0.00006 -0.00006 -0.00003 D182 0.32941 -0.00001 0.00000 0.00000 0.00000 0.32941 D183 -0.82572 -0.00001 0.00000 0.00039 0.00039 -0.82533 D184 -2.91709 0.00000 0.00000 0.00073 0.00073 -2.91636 D185 1.33539 -0.00001 0.00000 0.00052 0.00052 1.33591 D186 -0.32932 0.00001 0.00000 -0.00017 -0.00017 -0.32949 D187 0.00006 0.00000 0.00000 -0.00011 -0.00011 -0.00006 D188 -1.15508 -0.00001 0.00000 0.00028 0.00028 -1.15480 D189 3.03675 0.00001 0.00000 0.00061 0.00062 3.03736 D190 1.00604 0.00000 0.00000 0.00041 0.00041 1.00644 D191 0.82583 0.00001 0.00000 -0.00059 -0.00059 0.82524 D192 1.15521 0.00001 0.00000 -0.00054 -0.00054 1.15467 D193 0.00007 0.00000 0.00000 -0.00014 -0.00014 -0.00007 D194 -2.09129 0.00001 0.00000 0.00019 0.00019 -2.09110 D195 2.16118 0.00001 0.00000 -0.00001 -0.00001 2.16117 D196 -1.33528 0.00001 0.00000 -0.00073 -0.00073 -1.33601 D197 -1.00590 0.00000 0.00000 -0.00067 -0.00067 -1.00657 D198 -2.16103 -0.00001 0.00000 -0.00028 -0.00028 -2.16131 D199 2.03079 0.00001 0.00000 0.00005 0.00005 2.03084 D200 0.00008 0.00000 0.00000 -0.00015 -0.00015 -0.00007 D201 2.91720 0.00000 0.00000 -0.00095 -0.00095 2.91625 D202 -3.03661 -0.00001 0.00000 -0.00089 -0.00089 -3.03750 D203 2.09144 -0.00001 0.00000 -0.00050 -0.00050 2.09095 D204 0.00008 0.00000 0.00000 -0.00016 -0.00016 -0.00008 D205 -2.03063 -0.00001 0.00000 -0.00037 -0.00037 -2.03100 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003059 0.001800 NO RMS Displacement 0.000439 0.001200 YES Predicted change in Energy=-1.731760D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.480506 -1.139337 -0.192123 2 6 0 0.314097 -0.704008 -1.009261 3 6 0 0.313871 0.704463 -1.009046 4 6 0 1.480139 1.139910 -0.191773 5 1 0 -0.082593 -1.348650 -1.797659 6 1 0 -0.083020 1.349228 -1.797243 7 8 0 2.154601 0.000322 0.289533 8 8 0 1.954053 -2.219287 0.122944 9 8 0 1.953346 2.219913 0.123622 10 6 0 -1.304462 1.357003 0.267952 11 6 0 -0.879920 0.698289 1.419657 12 6 0 -0.879634 -0.698937 1.419478 13 6 0 -1.303928 -1.357523 0.267605 14 1 0 -1.151563 2.444050 0.167162 15 1 0 -0.406457 1.254057 2.243279 16 1 0 -0.405930 -1.254722 2.242950 17 1 0 -1.150593 -2.444483 0.166528 18 6 0 -2.378494 -0.761875 -0.576334 19 1 0 -2.298953 -1.144645 -1.628504 20 1 0 -3.364899 -1.130169 -0.176938 21 6 0 -2.378759 0.761147 -0.576180 22 1 0 -3.365323 1.129019 -0.176788 23 1 0 -2.299274 1.144149 -1.628267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489207 0.000000 3 C 2.329806 1.408471 0.000000 4 C 2.279247 2.329801 1.489205 0.000000 5 H 2.250519 1.092931 2.234807 3.348721 0.000000 6 H 3.348728 2.234814 1.092932 2.250514 2.697878 7 O 1.408977 2.360169 2.360171 1.408976 3.343820 8 O 1.220576 2.503480 3.538348 3.407028 2.931663 9 O 3.407026 3.538343 2.503479 1.220576 4.535527 10 C 3.768213 2.915265 2.162298 2.830632 3.616665 11 C 3.397987 3.048238 2.706247 2.891645 3.895743 12 C 2.891621 2.706251 3.048231 3.397943 3.377480 13 C 2.830552 2.162284 2.915287 3.768186 2.399385 14 H 4.460665 3.666387 2.560689 2.958965 4.403156 15 H 3.901300 3.864224 3.376173 3.082491 4.817484 16 H 3.082456 3.376181 3.864194 3.901204 4.054613 17 H 2.958838 2.560674 3.666400 4.460606 2.489881 18 C 3.896406 2.727787 3.096161 4.318995 2.665915 19 H 4.043208 2.721333 3.260334 4.643805 2.232148 20 H 4.845438 3.795970 4.194237 5.350502 3.667152 21 C 4.318943 3.096081 2.727792 3.896451 3.348975 22 H 5.350489 4.194178 3.795968 4.845498 4.420677 23 H 4.643658 3.260147 2.721266 4.043204 3.340122 6 7 8 9 10 6 H 0.000000 7 O 3.343819 0.000000 8 O 4.535535 2.234868 0.000000 9 O 2.931655 2.234863 4.439199 0.000000 10 C 2.399377 3.715664 4.840329 3.373241 0.000000 11 C 3.377458 3.312499 4.269088 3.467339 1.393042 12 C 3.895750 3.312449 3.467311 4.269040 2.394447 13 C 3.616727 3.715594 3.373129 4.840311 2.714526 14 H 2.489841 4.113089 5.602991 3.113294 1.102364 15 H 4.054564 3.456586 4.704460 3.315794 2.172309 16 H 4.817466 3.456485 3.315770 4.704340 3.395450 17 H 4.403221 4.112968 3.113108 5.602934 3.805950 18 C 3.349116 4.677565 4.624283 5.305265 2.521112 19 H 3.340394 4.982364 4.723397 5.698442 3.292992 20 H 4.420806 5.653360 5.437587 6.292624 3.260269 21 C 2.665943 4.677571 5.305188 4.624377 1.490543 22 H 3.667135 5.653404 6.292595 5.437696 2.120594 23 H 2.232127 4.982298 5.698265 4.723469 2.151883 11 12 13 14 15 11 C 0.000000 12 C 1.397226 0.000000 13 C 2.394446 1.393045 0.000000 14 H 2.165691 3.394202 3.805951 0.000000 15 H 1.100635 2.171803 3.395452 2.506298 0.000000 16 H 2.171803 1.100635 2.172316 4.306480 2.508779 17 H 3.394203 2.165695 1.102365 4.888533 4.306487 18 C 2.891675 2.496759 1.490544 3.512278 3.987872 19 H 3.834233 3.391654 2.151887 4.173685 4.932141 20 H 3.473830 2.985138 2.120592 4.218092 4.504927 21 C 2.496765 2.891690 2.521111 2.211499 3.475958 22 H 2.985196 3.473922 3.260326 2.597757 3.824559 23 H 3.391637 3.834200 3.292933 2.496106 4.310882 16 17 18 19 20 16 H 0.000000 17 H 2.506308 0.000000 18 C 3.475955 2.211505 0.000000 19 H 4.310893 2.496087 1.122453 0.000000 20 H 3.824508 2.597795 1.126123 1.800970 0.000000 21 C 3.987891 3.512275 1.523022 2.178485 2.170010 22 H 4.505037 4.218152 2.170011 2.900719 2.259188 23 H 4.932104 4.173612 2.178478 2.288794 2.900764 21 22 23 21 C 0.000000 22 H 1.126122 0.000000 23 H 1.122451 1.800967 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466743 -1.139641 -0.243393 2 6 0 0.277182 -0.704218 -1.026392 3 6 0 0.277217 0.704252 -1.026388 4 6 0 1.466797 1.139606 -0.243383 5 1 0 -0.142344 -1.348904 -1.802843 6 1 0 -0.142272 1.348974 -1.802830 7 8 0 2.154741 -0.000035 0.218316 8 8 0 1.949042 -2.219631 0.057960 9 8 0 1.949155 2.219568 0.057976 10 6 0 -1.303245 1.357281 0.296951 11 6 0 -0.845567 0.698660 1.435949 12 6 0 -0.845538 -0.698566 1.435976 13 6 0 -1.303210 -1.357245 0.297007 14 1 0 -1.153141 2.444285 0.191598 15 1 0 -0.348293 1.254463 2.245393 16 1 0 -0.348229 -1.254316 2.245434 17 1 0 -1.153071 -2.444248 0.191689 18 6 0 -2.401716 -0.761524 -0.515473 19 1 0 -2.352823 -1.144465 -1.569449 20 1 0 -3.376177 -1.129577 -0.087554 21 6 0 -2.401703 0.761499 -0.515546 22 1 0 -3.376190 1.129611 -0.087739 23 1 0 -2.352724 1.144329 -1.569556 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577960 0.8582731 0.6510463 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6347294336 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) = -0.515047796242E-01 A.U. after 12 cycles Convg = 0.5880D-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 0.000025044 -0.000004203 0.000015342 2 6 -0.000014681 -0.000039281 -0.000006503 3 6 -0.000016822 0.000038182 -0.000006233 4 6 0.000025692 0.000006121 0.000016243 5 1 -0.000002397 0.000001360 -0.000000435 6 1 -0.000002099 -0.000002276 -0.000000349 7 8 -0.000007687 -0.000001336 -0.000003289 8 8 0.000002245 0.000014622 -0.000007340 9 8 0.000001943 -0.000013840 -0.000007197 10 6 -0.000005920 0.000000874 -0.000044454 11 6 -0.000002171 -0.000003034 0.000029490 12 6 -0.000003147 0.000002621 0.000027508 13 6 -0.000006389 0.000000409 -0.000043244 14 1 -0.000003489 0.000003094 0.000004904 15 1 0.000000958 -0.000001078 -0.000000534 16 1 0.000000567 0.000000751 -0.000000729 17 1 -0.000003644 -0.000002477 0.000004948 18 6 0.000000953 0.000028379 -0.000002052 19 1 -0.000000044 0.000008110 0.000016815 20 1 0.000005243 0.000003996 -0.000003184 21 6 0.000000670 -0.000029969 -0.000001979 22 1 0.000005247 -0.000004240 -0.000002836 23 1 -0.000000073 -0.000006787 0.000015108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044454 RMS 0.000014319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020953 RMS 0.000003319 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 --- -0.02257 0.00022 0.00093 0.00180 0.00286 Eigenvalues --- 0.00391 0.00443 0.00503 0.00568 0.00589 Eigenvalues --- 0.00654 0.00825 0.00847 0.00896 0.01034 Eigenvalues --- 0.01121 0.01358 0.01393 0.01611 0.01630 Eigenvalues --- 0.01673 0.01978 0.02052 0.02136 0.02295 Eigenvalues --- 0.02851 0.03009 0.03310 0.03559 0.03818 Eigenvalues --- 0.04352 0.04370 0.05224 0.05502 0.06179 Eigenvalues --- 0.06321 0.07325 0.07782 0.07861 0.11779 Eigenvalues --- 0.14140 0.16384 0.17823 0.22129 0.25312 Eigenvalues --- 0.25410 0.26908 0.27036 0.28427 0.28845 Eigenvalues --- 0.29840 0.34044 0.34162 0.36279 0.36364 Eigenvalues --- 0.37440 0.37444 0.39580 0.39671 0.46399 Eigenvalues --- 0.63324 1.25771 1.26912 Eigenvectors required to have negative eigenvalues: R8 R14 R9 R16 R4 1 0.31046 0.31002 0.21835 0.21802 0.17428 R21 R22 R24 R7 R15 1 0.17416 0.14165 0.14147 0.13752 0.13729 RFO step: Lambda0=7.221094212D-09 Lambda=-6.81007223D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021391 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81419 0.00001 0.00000 0.00006 0.00006 2.81425 R2 2.66258 0.00000 0.00000 -0.00004 -0.00004 2.66254 R3 2.30655 -0.00001 0.00000 -0.00002 -0.00002 2.30654 R4 5.34897 0.00001 0.00000 0.00131 0.00131 5.35028 R5 2.66162 0.00001 0.00000 0.00004 0.00004 2.66166 R6 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R7 5.11407 0.00001 0.00000 0.00023 0.00023 5.11431 R8 4.08612 0.00000 0.00000 0.00022 0.00022 4.08634 R9 4.83897 0.00000 0.00000 0.00024 0.00024 4.83921 R10 5.15477 0.00000 0.00000 0.00021 0.00021 5.15498 R11 5.14257 0.00000 0.00000 0.00030 0.00030 5.14287 R12 2.81419 0.00001 0.00000 0.00006 0.00006 2.81425 R13 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R14 4.08615 0.00000 0.00000 0.00020 0.00020 4.08635 R15 5.11407 0.00001 0.00000 0.00021 0.00021 5.11427 R16 4.83900 0.00000 0.00000 0.00023 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3.03736 0.00000 0.00000 0.00002 0.00002 3.03738 D190 1.00644 0.00000 0.00000 0.00002 0.00002 1.00646 D191 0.82524 0.00000 0.00000 -0.00001 -0.00001 0.82522 D192 1.15467 0.00000 0.00000 -0.00002 -0.00002 1.15465 D193 -0.00007 0.00000 0.00000 -0.00004 -0.00004 -0.00011 D194 -2.09110 0.00000 0.00000 0.00002 0.00002 -2.09108 D195 2.16117 0.00000 0.00000 0.00002 0.00002 2.16119 D196 -1.33601 0.00000 0.00000 -0.00007 -0.00007 -1.33608 D197 -1.00657 0.00000 0.00000 -0.00008 -0.00008 -1.00666 D198 -2.16131 0.00000 0.00000 -0.00010 -0.00010 -2.16141 D199 2.03084 0.00000 0.00000 -0.00004 -0.00004 2.03080 D200 -0.00007 0.00000 0.00000 -0.00004 -0.00004 -0.00012 D201 2.91625 0.00000 0.00000 -0.00008 -0.00008 2.91618 D202 -3.03750 0.00000 0.00000 -0.00009 -0.00009 -3.03759 D203 2.09095 0.00000 0.00000 -0.00010 -0.00010 2.09084 D204 -0.00008 0.00000 0.00000 -0.00005 -0.00005 -0.00013 D205 -2.03100 0.00000 0.00000 -0.00005 -0.00005 -2.03105 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001438 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-3.043968D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4892 -DE/DX = 0.0 ! ! R2 R(1,7) 1.409 -DE/DX = 0.0 ! ! R3 R(1,8) 1.2206 -DE/DX = 0.0 ! ! R4 R(1,13) 2.8306 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4085 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R7 R(2,12) 2.7063 -DE/DX = 0.0 ! ! R8 R(2,13) 2.1623 -DE/DX = 0.0 ! ! R9 R(2,17) 2.5607 -DE/DX = 0.0 ! ! R10 R(2,18) 2.7278 -DE/DX = 0.0 ! ! R11 R(2,19) 2.7213 -DE/DX = 0.0 ! ! R12 R(3,4) 1.4892 -DE/DX = 0.0 ! ! R13 R(3,6) 1.0929 -DE/DX = 0.0 ! ! R14 R(3,10) 2.1623 -DE/DX = 0.0 ! ! R15 R(3,11) 2.7062 -DE/DX = 0.0 ! ! R16 R(3,14) 2.5607 -DE/DX = 0.0 ! ! R17 R(3,21) 2.7278 -DE/DX = 0.0 ! ! R18 R(3,23) 2.7213 -DE/DX = 0.0 ! ! R19 R(4,7) 1.409 -DE/DX = 0.0 ! ! R20 R(4,9) 1.2206 -DE/DX = 0.0 ! ! R21 R(4,10) 2.8306 -DE/DX = 0.0 ! ! R22 R(5,13) 2.3994 -DE/DX = 0.0 ! ! R23 R(5,18) 2.6659 -DE/DX = 0.0 ! ! R24 R(6,10) 2.3994 -DE/DX = 0.0 ! ! R25 R(6,21) 2.6659 -DE/DX = 0.0 ! ! R26 R(10,11) 1.393 -DE/DX = 0.0 ! ! R27 R(10,14) 1.1024 -DE/DX = 0.0 ! ! R28 R(10,21) 1.4905 -DE/DX = 0.0 ! ! R29 R(11,12) 1.3972 -DE/DX = 0.0 ! ! R30 R(11,15) 1.1006 -DE/DX = 0.0 ! ! R31 R(12,13) 1.393 -DE/DX = 0.0 ! ! R32 R(12,16) 1.1006 -DE/DX = 0.0 ! ! R33 R(13,17) 1.1024 -DE/DX = 0.0 ! ! R34 R(13,18) 1.4905 -DE/DX = 0.0 ! ! R35 R(18,19) 1.1225 -DE/DX = 0.0 ! ! R36 R(18,20) 1.1261 -DE/DX = 0.0 ! ! R37 R(18,21) 1.523 -DE/DX = 0.0 ! ! R38 R(21,22) 1.1261 -DE/DX = 0.0 ! ! R39 R(21,23) 1.1225 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.0172 -DE/DX = 0.0 ! ! A2 A(2,1,8) 134.7613 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.2193 -DE/DX = 0.0 ! ! A4 A(7,1,13) 118.5196 -DE/DX = 0.0 ! ! A5 A(8,1,13) 105.7549 -DE/DX = 0.0 ! ! A6 A(1,2,3) 106.9996 -DE/DX = 0.0 ! ! A7 A(1,2,5) 120.5095 -DE/DX = 0.0 ! ! A8 A(1,2,12) 81.5815 -DE/DX = 0.0 ! ! A9 A(1,2,17) 89.8493 -DE/DX = 0.0 ! ! A10 A(1,2,18) 132.8319 -DE/DX = 0.0 ! ! A11 A(1,2,19) 146.058 -DE/DX = 0.0 ! ! A12 A(3,2,5) 126.1485 -DE/DX = 0.0 ! ! A13 A(3,2,12) 89.8807 -DE/DX = 0.0 ! ! A14 A(3,2,13) 107.5792 -DE/DX = 0.0 ! ! A15 A(3,2,17) 132.8071 -DE/DX = 0.0 ! ! A16 A(3,2,18) 91.2051 -DE/DX = 0.0 ! ! A17 A(3,2,19) 99.3114 -DE/DX = 0.0 ! ! A18 A(5,2,12) 119.235 -DE/DX = 0.0 ! ! A19 A(5,2,17) 73.9018 -DE/DX = 0.0 ! ! A20 A(5,2,19) 52.5428 -DE/DX = 0.0 ! ! A21 A(12,2,17) 48.4618 -DE/DX = 0.0 ! ! A22 A(12,2,18) 54.7037 -DE/DX = 0.0 ! ! A23 A(12,2,19) 77.348 -DE/DX = 0.0 ! ! A24 A(13,2,19) 50.722 -DE/DX = 0.0 ! ! A25 A(17,2,18) 49.3144 -DE/DX = 0.0 ! ! A26 A(17,2,19) 56.3027 -DE/DX = 0.0 ! ! A27 A(2,3,4) 106.9993 -DE/DX = 0.0 ! ! A28 A(2,3,6) 126.1492 -DE/DX = 0.0 ! ! A29 A(2,3,10) 107.5772 -DE/DX = 0.0 ! ! A30 A(2,3,11) 89.8812 -DE/DX = 0.0 ! ! A31 A(2,3,14) 132.805 -DE/DX = 0.0 ! ! A32 A(2,3,21) 91.2012 -DE/DX = 0.0 ! ! A33 A(2,3,23) 99.3052 -DE/DX = 0.0 ! ! A34 A(4,3,6) 120.5091 -DE/DX = 0.0 ! ! A35 A(4,3,11) 81.5826 -DE/DX = 0.0 ! ! A36 A(4,3,14) 89.8544 -DE/DX = 0.0 ! ! A37 A(4,3,21) 132.835 -DE/DX = 0.0 ! ! A38 A(4,3,23) 146.0644 -DE/DX = 0.0 ! ! A39 A(6,3,11) 119.2335 -DE/DX = 0.0 ! ! A40 A(6,3,14) 73.8989 -DE/DX = 0.0 ! ! A41 A(6,3,23) 52.545 -DE/DX = 0.0 ! ! A42 A(10,3,23) 50.7229 -DE/DX = 0.0 ! ! A43 A(11,3,14) 48.4616 -DE/DX = 0.0 ! ! A44 A(11,3,21) 54.7038 -DE/DX = 0.0 ! ! A45 A(11,3,23) 77.3487 -DE/DX = 0.0 ! ! A46 A(14,3,21) 49.3141 -DE/DX = 0.0 ! ! A47 A(14,3,23) 56.3039 -DE/DX = 0.0 ! ! A48 A(3,4,7) 109.0175 -DE/DX = 0.0 ! ! A49 A(3,4,9) 134.7614 -DE/DX = 0.0 ! ! A50 A(7,4,9) 116.219 -DE/DX = 0.0 ! ! A51 A(7,4,10) 118.5194 -DE/DX = 0.0 ! ! A52 A(9,4,10) 105.7571 -DE/DX = 0.0 ! ! A53 A(1,7,4) 107.9636 -DE/DX = 0.0 ! ! A54 A(4,10,6) 50.1465 -DE/DX = 0.0 ! ! A55 A(4,10,11) 78.3581 -DE/DX = 0.0 ! ! A56 A(4,10,14) 85.6605 -DE/DX = 0.0 ! ! A57 A(4,10,21) 125.901 -DE/DX = 0.0 ! ! A58 A(6,10,11) 123.706 -DE/DX = 0.0 ! ! A59 A(6,10,14) 81.5985 -DE/DX = 0.0 ! ! A60 A(11,10,14) 119.9742 -DE/DX = 0.0 ! ! A61 A(11,10,21) 119.923 -DE/DX = 0.0 ! ! A62 A(14,10,21) 116.2565 -DE/DX = 0.0 ! ! A63 A(3,11,12) 90.1189 -DE/DX = 0.0 ! ! A64 A(3,11,15) 118.7284 -DE/DX = 0.0 ! ! A65 A(10,11,12) 118.2173 -DE/DX = 0.0 ! ! A66 A(10,11,15) 120.7305 -DE/DX = 0.0 ! ! A67 A(12,11,15) 120.3287 -DE/DX = 0.0 ! ! A68 A(2,12,11) 90.1191 -DE/DX = 0.0 ! ! A69 A(2,12,16) 118.7288 -DE/DX = 0.0 ! ! A70 A(11,12,13) 118.217 -DE/DX = 0.0 ! ! A71 A(11,12,16) 120.3287 -DE/DX = 0.0 ! ! A72 A(13,12,16) 120.7309 -DE/DX = 0.0 ! ! A73 A(1,13,5) 50.1477 -DE/DX = 0.0 ! ! A74 A(1,13,12) 78.36 -DE/DX = 0.0 ! ! A75 A(1,13,17) 85.6576 -DE/DX = 0.0 ! ! A76 A(1,13,18) 125.9029 -DE/DX = 0.0 ! ! A77 A(5,13,12) 123.7069 -DE/DX = 0.0 ! ! A78 A(5,13,17) 81.6003 -DE/DX = 0.0 ! ! A79 A(12,13,17) 119.9743 -DE/DX = 0.0 ! ! A80 A(12,13,18) 119.9222 -DE/DX = 0.0 ! ! A81 A(17,13,18) 116.2569 -DE/DX = 0.0 ! ! A82 A(2,18,20) 158.1029 -DE/DX = 0.0 ! ! A83 A(2,18,21) 88.7952 -DE/DX = 0.0 ! ! A84 A(5,18,19) 55.5612 -DE/DX = 0.0 ! ! A85 A(5,18,20) 147.6563 -DE/DX = 0.0 ! ! A86 A(5,18,21) 102.7266 -DE/DX = 0.0 ! ! A87 A(13,18,19) 110.083 -DE/DX = 0.0 ! ! A88 A(13,18,20) 107.4561 -DE/DX = 0.0 ! ! A89 A(13,18,21) 113.5586 -DE/DX = 0.0 ! ! A90 A(19,18,20) 106.4394 -DE/DX = 0.0 ! ! A91 A(19,18,21) 109.9451 -DE/DX = 0.0 ! ! A92 A(20,18,21) 109.0781 -DE/DX = 0.0 ! ! A93 A(3,21,18) 88.7985 -DE/DX = 0.0 ! ! A94 A(3,21,22) 158.1018 -DE/DX = 0.0 ! ! A95 A(6,21,18) 102.7321 -DE/DX = 0.0 ! ! A96 A(6,21,22) 147.6504 -DE/DX = 0.0 ! ! A97 A(6,21,23) 55.5587 -DE/DX = 0.0 ! ! A98 A(10,21,18) 113.5587 -DE/DX = 0.0 ! ! A99 A(10,21,22) 107.4564 -DE/DX = 0.0 ! ! A100 A(10,21,23) 110.0829 -DE/DX = 0.0 ! ! A101 A(18,21,22) 109.0783 -DE/DX = 0.0 ! ! A102 A(18,21,23) 109.9447 -DE/DX = 0.0 ! ! A103 A(22,21,23) 106.4394 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 0.3186 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) 153.9703 -DE/DX = 0.0 ! ! D3 D(7,1,2,12) -86.9619 -DE/DX = 0.0 ! ! D4 D(7,1,2,17) -134.8982 -DE/DX = 0.0 ! ! D5 D(7,1,2,18) -107.9461 -DE/DX = 0.0 ! ! D6 D(7,1,2,19) -138.9049 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) -179.1098 -DE/DX = 0.0 ! ! D8 D(8,1,2,5) -25.4581 -DE/DX = 0.0 ! ! D9 D(8,1,2,12) 93.6097 -DE/DX = 0.0 ! ! D10 D(8,1,2,17) 45.6733 -DE/DX = 0.0 ! ! D11 D(8,1,2,18) 72.6255 -DE/DX = 0.0 ! ! D12 D(8,1,2,19) 41.6667 -DE/DX = 0.0 ! ! D13 D(2,1,7,4) -0.518 -DE/DX = 0.0 ! ! D14 D(8,1,7,4) 179.0296 -DE/DX = 0.0 ! ! D15 D(13,1,7,4) -53.2306 -DE/DX = 0.0 ! ! D16 D(7,1,13,5) 121.6234 -DE/DX = 0.0 ! ! D17 D(7,1,13,12) -33.8812 -DE/DX = 0.0 ! ! D18 D(7,1,13,17) -155.6985 -DE/DX = 0.0 ! ! D19 D(7,1,13,18) 84.7794 -DE/DX = 0.0 ! ! D20 D(8,1,13,5) -105.8637 -DE/DX = 0.0 ! ! D21 D(8,1,13,12) 98.6317 -DE/DX = 0.0 ! ! D22 D(8,1,13,17) -23.1856 -DE/DX = 0.0 ! ! D23 D(8,1,13,18) -142.7078 -DE/DX = 0.0 ! ! D24 D(1,2,3,4) -0.0001 -DE/DX = 0.0 ! ! D25 D(1,2,3,6) 151.7356 -DE/DX = 0.0 ! ! D26 D(1,2,3,10) -106.7067 -DE/DX = 0.0 ! ! D27 D(1,2,3,11) -81.1584 -DE/DX = 0.0 ! ! D28 D(1,2,3,14) -106.232 -DE/DX = 0.0 ! ! D29 D(1,2,3,21) -135.8502 -DE/DX = 0.0 ! ! D30 D(1,2,3,23) -158.3156 -DE/DX = 0.0 ! ! D31 D(5,2,3,4) -151.736 -DE/DX = 0.0 ! ! D32 D(5,2,3,6) -0.0002 -DE/DX = 0.0 ! ! D33 D(5,2,3,10) 101.5574 -DE/DX = 0.0 ! ! D34 D(5,2,3,11) 127.1057 -DE/DX = 0.0 ! ! D35 D(5,2,3,14) 102.0322 -DE/DX = 0.0 ! ! D36 D(5,2,3,21) 72.414 -DE/DX = 0.0 ! ! D37 D(5,2,3,23) 49.9486 -DE/DX = 0.0 ! ! D38 D(12,2,3,4) 81.1568 -DE/DX = 0.0 ! ! D39 D(12,2,3,6) -127.1074 -DE/DX = 0.0 ! ! D40 D(12,2,3,10) -25.5498 -DE/DX = 0.0 ! ! D41 D(12,2,3,11) -0.0015 -DE/DX = 0.0 ! ! D42 D(12,2,3,14) -25.075 -DE/DX = 0.0 ! ! D43 D(12,2,3,21) -54.6932 -DE/DX = 0.0 ! ! D44 D(12,2,3,23) -77.1586 -DE/DX = 0.0 ! ! D45 D(13,2,3,4) 106.7034 -DE/DX = 0.0 ! ! D46 D(13,2,3,6) -101.5608 -DE/DX = 0.0 ! ! D47 D(13,2,3,10) -0.0032 -DE/DX = 0.0 ! ! D48 D(13,2,3,11) 25.5452 -DE/DX = 0.0 ! ! D49 D(13,2,3,14) 0.4716 -DE/DX = 0.0 ! ! D50 D(13,2,3,21) -29.1466 -DE/DX = 0.0 ! ! D51 D(13,2,3,23) -51.612 -DE/DX = 0.0 ! ! D52 D(17,2,3,4) 106.2256 -DE/DX = 0.0 ! ! D53 D(17,2,3,6) -102.0386 -DE/DX = 0.0 ! ! D54 D(17,2,3,10) -0.481 -DE/DX = 0.0 ! ! D55 D(17,2,3,11) 25.0673 -DE/DX = 0.0 ! ! D56 D(17,2,3,14) -0.0062 -DE/DX = 0.0 ! ! D57 D(17,2,3,21) -29.6244 -DE/DX = 0.0 ! ! D58 D(17,2,3,23) -52.0898 -DE/DX = 0.0 ! ! D59 D(18,2,3,4) 135.8483 -DE/DX = 0.0 ! ! D60 D(18,2,3,6) -72.4159 -DE/DX = 0.0 ! ! D61 D(18,2,3,10) 29.1417 -DE/DX = 0.0 ! ! D62 D(18,2,3,11) 54.69 -DE/DX = 0.0 ! ! D63 D(18,2,3,14) 29.6165 -DE/DX = 0.0 ! ! D64 D(18,2,3,21) -0.0017 -DE/DX = 0.0 ! ! D65 D(18,2,3,23) -22.4671 -DE/DX = 0.0 ! ! D66 D(19,2,3,4) 158.3129 -DE/DX = 0.0 ! ! D67 D(19,2,3,6) -49.9513 -DE/DX = 0.0 ! ! D68 D(19,2,3,10) 51.6063 -DE/DX = 0.0 ! ! D69 D(19,2,3,11) 77.1546 -DE/DX = 0.0 ! ! D70 D(19,2,3,14) 52.0811 -DE/DX = 0.0 ! ! D71 D(19,2,3,21) 22.4629 -DE/DX = 0.0 ! ! D72 D(19,2,3,23) -0.0026 -DE/DX = 0.0 ! ! D73 D(1,2,12,11) 107.2118 -DE/DX = 0.0 ! ! D74 D(1,2,12,16) -18.0268 -DE/DX = 0.0 ! ! D75 D(3,2,12,11) 0.0029 -DE/DX = 0.0 ! ! D76 D(3,2,12,16) -125.2358 -DE/DX = 0.0 ! ! D77 D(5,2,12,11) -132.4374 -DE/DX = 0.0 ! ! D78 D(5,2,12,16) 102.3239 -DE/DX = 0.0 ! ! D79 D(17,2,12,11) -155.4595 -DE/DX = 0.0 ! ! D80 D(17,2,12,16) 79.3018 -DE/DX = 0.0 ! ! D81 D(18,2,12,11) -91.5582 -DE/DX = 0.0 ! ! D82 D(18,2,12,16) 143.2032 -DE/DX = 0.0 ! ! D83 D(19,2,12,11) -99.5696 -DE/DX = 0.0 ! ! D84 D(19,2,12,16) 135.1918 -DE/DX = 0.0 ! ! D85 D(1,2,18,20) -30.7903 -DE/DX = 0.0 ! ! D86 D(1,2,18,21) 114.7277 -DE/DX = 0.0 ! ! D87 D(3,2,18,20) -145.515 -DE/DX = 0.0 ! ! D88 D(3,2,18,21) 0.003 -DE/DX = 0.0 ! ! D89 D(12,2,18,20) -56.5145 -DE/DX = 0.0 ! ! D90 D(12,2,18,21) 89.0036 -DE/DX = 0.0 ! ! D91 D(17,2,18,20) 5.916 -DE/DX = 0.0 ! ! D92 D(17,2,18,21) 151.434 -DE/DX = 0.0 ! ! D93 D(2,3,4,7) -0.3184 -DE/DX = 0.0 ! ! D94 D(2,3,4,9) 179.1094 -DE/DX = 0.0 ! ! D95 D(6,3,4,7) -153.9704 -DE/DX = 0.0 ! ! D96 D(6,3,4,9) 25.4574 -DE/DX = 0.0 ! ! D97 D(11,3,4,7) 86.963 -DE/DX = 0.0 ! ! D98 D(11,3,4,9) -93.6093 -DE/DX = 0.0 ! ! D99 D(14,3,4,7) 134.8983 -DE/DX = 0.0 ! ! D100 D(14,3,4,9) -45.674 -DE/DX = 0.0 ! ! D101 D(21,3,4,7) 107.9421 -DE/DX = 0.0 ! ! D102 D(21,3,4,9) -72.6301 -DE/DX = 0.0 ! ! D103 D(23,3,4,7) 138.9012 -DE/DX = 0.0 ! ! D104 D(23,3,4,9) -41.671 -DE/DX = 0.0 ! ! D105 D(2,3,11,12) 0.0029 -DE/DX = 0.0 ! ! D106 D(2,3,11,15) 125.2414 -DE/DX = 0.0 ! ! D107 D(4,3,11,12) -107.2058 -DE/DX = 0.0 ! ! D108 D(4,3,11,15) 18.0327 -DE/DX = 0.0 ! ! D109 D(6,3,11,12) 132.4435 -DE/DX = 0.0 ! ! D110 D(6,3,11,15) -102.318 -DE/DX = 0.0 ! ! D111 D(14,3,11,12) 155.4597 -DE/DX = 0.0 ! ! D112 D(14,3,11,15) -79.3018 -DE/DX = 0.0 ! ! D113 D(21,3,11,12) 91.5588 -DE/DX = 0.0 ! ! D114 D(21,3,11,15) -143.2027 -DE/DX = 0.0 ! ! D115 D(23,3,11,12) 99.5688 -DE/DX = 0.0 ! ! D116 D(23,3,11,15) -135.1927 -DE/DX = 0.0 ! ! D117 D(2,3,21,18) 0.003 -DE/DX = 0.0 ! ! D118 D(2,3,21,22) 145.5319 -DE/DX = 0.0 ! ! D119 D(4,3,21,18) -114.7187 -DE/DX = 0.0 ! ! D120 D(4,3,21,22) 30.8102 -DE/DX = 0.0 ! ! D121 D(11,3,21,18) -89.0008 -DE/DX = 0.0 ! ! D122 D(11,3,21,22) 56.528 -DE/DX = 0.0 ! ! D123 D(14,3,21,18) -151.4311 -DE/DX = 0.0 ! ! D124 D(14,3,21,22) -5.9022 -DE/DX = 0.0 ! ! D125 D(3,4,7,1) 0.5179 -DE/DX = 0.0 ! ! D126 D(9,4,7,1) -179.0292 -DE/DX = 0.0 ! ! D127 D(10,4,7,1) 53.2283 -DE/DX = 0.0 ! ! D128 D(7,4,10,6) -121.6238 -DE/DX = 0.0 ! ! D129 D(7,4,10,11) 33.8861 -DE/DX = 0.0 ! ! D130 D(7,4,10,14) 155.703 -DE/DX = 0.0 ! ! D131 D(7,4,10,21) -84.7737 -DE/DX = 0.0 ! ! D132 D(9,4,10,6) 105.8618 -DE/DX = 0.0 ! ! D133 D(9,4,10,11) -98.6283 -DE/DX = 0.0 ! ! D134 D(9,4,10,14) 23.1885 -DE/DX = 0.0 ! ! D135 D(9,4,10,21) 142.7118 -DE/DX = 0.0 ! ! D136 D(2,5,13,18) 115.2544 -DE/DX = 0.0 ! ! D137 D(3,6,10,21) -115.2501 -DE/DX = 0.0 ! ! D138 D(4,10,11,12) -91.228 -DE/DX = 0.0 ! ! D139 D(4,10,11,15) 79.0584 -DE/DX = 0.0 ! ! D140 D(6,10,11,12) -68.7369 -DE/DX = 0.0 ! ! D141 D(6,10,11,15) 101.5495 -DE/DX = 0.0 ! ! D142 D(14,10,11,12) -169.2221 -DE/DX = 0.0 ! ! D143 D(14,10,11,15) 1.0644 -DE/DX = 0.0 ! ! D144 D(21,10,11,12) 33.6759 -DE/DX = 0.0 ! ! D145 D(21,10,11,15) -156.0376 -DE/DX = 0.0 ! ! D146 D(4,10,21,18) 65.2167 -DE/DX = 0.0 ! ! D147 D(4,10,21,22) -174.0588 -DE/DX = 0.0 ! ! D148 D(4,10,21,23) -58.538 -DE/DX = 0.0 ! ! D149 D(11,10,21,18) -32.2076 -DE/DX = 0.0 ! ! D150 D(11,10,21,22) 88.5169 -DE/DX = 0.0 ! ! D151 D(11,10,21,23) -155.9622 -DE/DX = 0.0 ! ! D152 D(14,10,21,18) 169.8679 -DE/DX = 0.0 ! ! D153 D(14,10,21,22) -69.4076 -DE/DX = 0.0 ! ! D154 D(14,10,21,23) 46.1132 -DE/DX = 0.0 ! ! D155 D(3,11,12,2) -0.0015 -DE/DX = 0.0 ! ! D156 D(3,11,12,13) -46.4043 -DE/DX = 0.0 ! ! D157 D(3,11,12,16) 123.9226 -DE/DX = 0.0 ! ! D158 D(10,11,12,2) 46.4019 -DE/DX = 0.0 ! ! D159 D(10,11,12,13) -0.0009 -DE/DX = 0.0 ! ! D160 D(10,11,12,16) 170.326 -DE/DX = 0.0 ! ! D161 D(15,11,12,2) -123.925 -DE/DX = 0.0 ! ! D162 D(15,11,12,13) -170.3278 -DE/DX = 0.0 ! ! D163 D(15,11,12,16) -0.0009 -DE/DX = 0.0 ! ! D164 D(11,12,13,1) 91.2306 -DE/DX = 0.0 ! ! D165 D(11,12,13,5) 68.734 -DE/DX = 0.0 ! ! D166 D(11,12,13,17) 169.2223 -DE/DX = 0.0 ! ! D167 D(11,12,13,18) -33.6766 -DE/DX = 0.0 ! ! D168 D(16,12,13,1) -79.0558 -DE/DX = 0.0 ! ! D169 D(16,12,13,5) -101.5523 -DE/DX = 0.0 ! ! D170 D(16,12,13,17) -1.064 -DE/DX = 0.0 ! ! D171 D(16,12,13,18) 156.037 -DE/DX = 0.0 ! ! D172 D(1,13,18,19) 58.541 -DE/DX = 0.0 ! ! D173 D(1,13,18,20) 174.0618 -DE/DX = 0.0 ! ! D174 D(1,13,18,21) -65.2142 -DE/DX = 0.0 ! ! D175 D(12,13,18,19) 155.9686 -DE/DX = 0.0 ! ! D176 D(12,13,18,20) -88.5106 -DE/DX = 0.0 ! ! D177 D(12,13,18,21) 32.2135 -DE/DX = 0.0 ! ! D178 D(17,13,18,19) -46.1078 -DE/DX = 0.0 ! ! D179 D(17,13,18,20) 69.413 -DE/DX = 0.0 ! ! D180 D(17,13,18,21) -169.863 -DE/DX = 0.0 ! ! D181 D(2,18,21,3) -0.0016 -DE/DX = 0.0 ! ! D182 D(2,18,21,6) 18.8736 -DE/DX = 0.0 ! ! D183 D(2,18,21,10) -47.2881 -DE/DX = 0.0 ! ! D184 D(2,18,21,22) -167.0951 -DE/DX = 0.0 ! ! D185 D(2,18,21,23) 76.5418 -DE/DX = 0.0 ! ! D186 D(5,18,21,3) -18.8784 -DE/DX = 0.0 ! ! D187 D(5,18,21,6) -0.0032 -DE/DX = 0.0 ! ! D188 D(5,18,21,10) -66.1649 -DE/DX = 0.0 ! ! D189 D(5,18,21,22) 174.028 -DE/DX = 0.0 ! ! D190 D(5,18,21,23) 57.665 -DE/DX = 0.0 ! ! D191 D(13,18,21,3) 47.2825 -DE/DX = 0.0 ! ! D192 D(13,18,21,6) 66.1577 -DE/DX = 0.0 ! ! D193 D(13,18,21,10) -0.004 -DE/DX = 0.0 ! ! D194 D(13,18,21,22) -119.811 -DE/DX = 0.0 ! ! D195 D(13,18,21,23) 123.8259 -DE/DX = 0.0 ! ! D196 D(19,18,21,3) -76.5477 -DE/DX = 0.0 ! ! D197 D(19,18,21,6) -57.6725 -DE/DX = 0.0 ! ! D198 D(19,18,21,10) -123.8342 -DE/DX = 0.0 ! ! D199 D(19,18,21,22) 116.3588 -DE/DX = 0.0 ! ! D200 D(19,18,21,23) -0.0043 -DE/DX = 0.0 ! ! D201 D(20,18,21,3) 167.089 -DE/DX = 0.0 ! ! D202 D(20,18,21,6) -174.0358 -DE/DX = 0.0 ! ! D203 D(20,18,21,10) 119.8025 -DE/DX = 0.0 ! ! D204 D(20,18,21,22) -0.0045 -DE/DX = 0.0 ! ! D205 D(20,18,21,23) -116.3675 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.480506 -1.139337 -0.192123 2 6 0 0.314097 -0.704008 -1.009261 3 6 0 0.313871 0.704463 -1.009046 4 6 0 1.480139 1.139910 -0.191773 5 1 0 -0.082593 -1.348650 -1.797659 6 1 0 -0.083020 1.349228 -1.797243 7 8 0 2.154601 0.000322 0.289533 8 8 0 1.954053 -2.219287 0.122944 9 8 0 1.953346 2.219913 0.123622 10 6 0 -1.304462 1.357003 0.267952 11 6 0 -0.879920 0.698289 1.419657 12 6 0 -0.879634 -0.698937 1.419478 13 6 0 -1.303928 -1.357523 0.267605 14 1 0 -1.151563 2.444050 0.167162 15 1 0 -0.406457 1.254057 2.243279 16 1 0 -0.405930 -1.254722 2.242950 17 1 0 -1.150593 -2.444483 0.166528 18 6 0 -2.378494 -0.761875 -0.576334 19 1 0 -2.298953 -1.144645 -1.628504 20 1 0 -3.364899 -1.130169 -0.176938 21 6 0 -2.378759 0.761147 -0.576180 22 1 0 -3.365323 1.129019 -0.176788 23 1 0 -2.299274 1.144149 -1.628267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489207 0.000000 3 C 2.329806 1.408471 0.000000 4 C 2.279247 2.329801 1.489205 0.000000 5 H 2.250519 1.092931 2.234807 3.348721 0.000000 6 H 3.348728 2.234814 1.092932 2.250514 2.697878 7 O 1.408977 2.360169 2.360171 1.408976 3.343820 8 O 1.220576 2.503480 3.538348 3.407028 2.931663 9 O 3.407026 3.538343 2.503479 1.220576 4.535527 10 C 3.768213 2.915265 2.162298 2.830632 3.616665 11 C 3.397987 3.048238 2.706247 2.891645 3.895743 12 C 2.891621 2.706251 3.048231 3.397943 3.377480 13 C 2.830552 2.162284 2.915287 3.768186 2.399385 14 H 4.460665 3.666387 2.560689 2.958965 4.403156 15 H 3.901300 3.864224 3.376173 3.082491 4.817484 16 H 3.082456 3.376181 3.864194 3.901204 4.054613 17 H 2.958838 2.560674 3.666400 4.460606 2.489881 18 C 3.896406 2.727787 3.096161 4.318995 2.665915 19 H 4.043208 2.721333 3.260334 4.643805 2.232148 20 H 4.845438 3.795970 4.194237 5.350502 3.667152 21 C 4.318943 3.096081 2.727792 3.896451 3.348975 22 H 5.350489 4.194178 3.795968 4.845498 4.420677 23 H 4.643658 3.260147 2.721266 4.043204 3.340122 6 7 8 9 10 6 H 0.000000 7 O 3.343819 0.000000 8 O 4.535535 2.234868 0.000000 9 O 2.931655 2.234863 4.439199 0.000000 10 C 2.399377 3.715664 4.840329 3.373241 0.000000 11 C 3.377458 3.312499 4.269088 3.467339 1.393042 12 C 3.895750 3.312449 3.467311 4.269040 2.394447 13 C 3.616727 3.715594 3.373129 4.840311 2.714526 14 H 2.489841 4.113089 5.602991 3.113294 1.102364 15 H 4.054564 3.456586 4.704460 3.315794 2.172309 16 H 4.817466 3.456485 3.315770 4.704340 3.395450 17 H 4.403221 4.112968 3.113108 5.602934 3.805950 18 C 3.349116 4.677565 4.624283 5.305265 2.521112 19 H 3.340394 4.982364 4.723397 5.698442 3.292992 20 H 4.420806 5.653360 5.437587 6.292624 3.260269 21 C 2.665943 4.677571 5.305188 4.624377 1.490543 22 H 3.667135 5.653404 6.292595 5.437696 2.120594 23 H 2.232127 4.982298 5.698265 4.723469 2.151883 11 12 13 14 15 11 C 0.000000 12 C 1.397226 0.000000 13 C 2.394446 1.393045 0.000000 14 H 2.165691 3.394202 3.805951 0.000000 15 H 1.100635 2.171803 3.395452 2.506298 0.000000 16 H 2.171803 1.100635 2.172316 4.306480 2.508779 17 H 3.394203 2.165695 1.102365 4.888533 4.306487 18 C 2.891675 2.496759 1.490544 3.512278 3.987872 19 H 3.834233 3.391654 2.151887 4.173685 4.932141 20 H 3.473830 2.985138 2.120592 4.218092 4.504927 21 C 2.496765 2.891690 2.521111 2.211499 3.475958 22 H 2.985196 3.473922 3.260326 2.597757 3.824559 23 H 3.391637 3.834200 3.292933 2.496106 4.310882 16 17 18 19 20 16 H 0.000000 17 H 2.506308 0.000000 18 C 3.475955 2.211505 0.000000 19 H 4.310893 2.496087 1.122453 0.000000 20 H 3.824508 2.597795 1.126123 1.800970 0.000000 21 C 3.987891 3.512275 1.523022 2.178485 2.170010 22 H 4.505037 4.218152 2.170011 2.900719 2.259188 23 H 4.932104 4.173612 2.178478 2.288794 2.900764 21 22 23 21 C 0.000000 22 H 1.126122 0.000000 23 H 1.122451 1.800967 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466743 -1.139641 -0.243393 2 6 0 0.277182 -0.704218 -1.026392 3 6 0 0.277217 0.704252 -1.026388 4 6 0 1.466797 1.139606 -0.243383 5 1 0 -0.142344 -1.348904 -1.802843 6 1 0 -0.142272 1.348974 -1.802830 7 8 0 2.154741 -0.000035 0.218316 8 8 0 1.949042 -2.219631 0.057960 9 8 0 1.949155 2.219568 0.057976 10 6 0 -1.303245 1.357281 0.296951 11 6 0 -0.845567 0.698660 1.435949 12 6 0 -0.845538 -0.698566 1.435976 13 6 0 -1.303210 -1.357245 0.297007 14 1 0 -1.153141 2.444285 0.191598 15 1 0 -0.348293 1.254463 2.245393 16 1 0 -0.348229 -1.254316 2.245434 17 1 0 -1.153071 -2.444248 0.191689 18 6 0 -2.401716 -0.761524 -0.515473 19 1 0 -2.352823 -1.144465 -1.569449 20 1 0 -3.376177 -1.129577 -0.087554 21 6 0 -2.401703 0.761499 -0.515546 22 1 0 -3.376190 1.129611 -0.087739 23 1 0 -2.352724 1.144329 -1.569556 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577960 0.8582731 0.6510463 ********************************************************************** 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 -- -1.55278 -1.45884 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19319 -1.18304 -0.97000 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64851 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60026 -0.58563 -0.57161 Alpha occ. eigenvalues -- -0.55236 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34506 Alpha virt. eigenvalues -- -0.03569 -0.02014 0.02871 0.05602 0.06851 Alpha virt. eigenvalues -- 0.06915 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14164 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.678881 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206905 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.206909 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.678882 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.826733 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826732 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 O 6.258669 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.265284 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.265283 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.083394 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.150368 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150367 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.083399 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861270 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.847274 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847272 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861267 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140043 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.909892 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.900621 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.140043 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.900620 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.909893 Mulliken atomic charges: 1 1 C 0.321119 2 C -0.206905 3 C -0.206909 4 C 0.321118 5 H 0.173267 6 H 0.173268 7 O -0.258669 8 O -0.265284 9 O -0.265283 10 C -0.083394 11 C -0.150368 12 C -0.150367 13 C -0.083399 14 H 0.138730 15 H 0.152726 16 H 0.152728 17 H 0.138733 18 C -0.140043 19 H 0.090108 20 H 0.099379 21 C -0.140043 22 H 0.099380 23 H 0.090107 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.321119 2 C -0.033638 3 C -0.033641 4 C 0.321118 7 O -0.258669 8 O -0.265284 9 O -0.265283 10 C 0.055336 11 C 0.002358 12 C 0.002360 13 C 0.055334 18 C 0.049445 21 C 0.049445 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8568 Y= 0.0001 Z= -1.9281 Tot= 6.1660 N-N= 4.686347294336D+02 E-N=-8.394727081844D+02 KE=-4.711728730688D+01 1|1|UNPC-CHWS-272|FTS|RAM1|ZDO|C10H10O3|KM1710|07-Dec-2012|0||# opt=(c alcfc,ts,noeigen) freq am1||Title Card Required||0,1|C,1.4805063731,-1 .1393368116,-0.1921228688|C,0.3140970943,-0.7040079702,-1.009260774|C, 0.3138712773,0.70446254,-1.0090461295|C,1.4801391088,1.1399099707,-0.1 917727606|H,-0.0825928475,-1.3486497824,-1.797658949|H,-0.0830198861,1 .3492277522,-1.7972432232|O,2.1546006572,0.0003218958,0.2895328778|O,1 .9540526536,-2.2192866354,0.1229439024|O,1.9533463941,2.2199125783,0.1 236220863|C,-1.3044616626,1.3570027608,0.2679516922|C,-0.8799195821,0. 6982889528,1.4196572979|C,-0.8796342678,-0.6989367918,1.419478059|C,-1 .3039275547,-1.3575233096,0.2676045087|H,-1.1515632119,2.4440496098,0. 1671616542|H,-0.4064565228,1.2540572484,2.2432786462|H,-0.4059304118,- 1.2547217197,2.2429495255|H,-1.1505932465,-2.4444829232,0.1665282373|C ,-2.3784937172,-0.7618749952,-0.5763335931|H,-2.2989532646,-1.14464492 96,-1.6285035588|H,-3.3648988174,-1.1301689465,-0.1769382017|C,-2.3787 594304,0.761147423,-0.5761797108|H,-3.3653232548,1.1290188327,-0.17678 79551|H,-2.2992738802,1.1441492509,-1.6282667629||Version=EM64W-G09Rev C.01|State=1-A|HF=-0.0515048|RMSD=5.880e-009|RMSF=1.432e-005|Dipole=-2 .281242,-0.0002476,-0.8251463|PG=C01 [X(C10H10O3)]||@ ERROR IS THE FORCE THAT WELDS MEN TOGETHER.... TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH. TOLSTOI,MY RELIGION Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 07 11:26:29 2012. 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\km1710\Desktop\SCAN\KM_ENDO.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4805063731,-1.1393368116,-0.1921228688 C,0,0.3140970943,-0.7040079702,-1.009260774 C,0,0.3138712773,0.70446254,-1.0090461295 C,0,1.4801391088,1.1399099707,-0.1917727606 H,0,-0.0825928475,-1.3486497824,-1.797658949 H,0,-0.0830198861,1.3492277522,-1.7972432232 O,0,2.1546006572,0.0003218958,0.2895328778 O,0,1.9540526536,-2.2192866354,0.1229439024 O,0,1.9533463941,2.2199125783,0.1236220863 C,0,-1.3044616626,1.3570027608,0.2679516922 C,0,-0.8799195821,0.6982889528,1.4196572979 C,0,-0.8796342678,-0.6989367918,1.419478059 C,0,-1.3039275547,-1.3575233096,0.2676045087 H,0,-1.1515632119,2.4440496098,0.1671616542 H,0,-0.4064565228,1.2540572484,2.2432786462 H,0,-0.4059304118,-1.2547217197,2.2429495255 H,0,-1.1505932465,-2.4444829232,0.1665282373 C,0,-2.3784937172,-0.7618749952,-0.5763335931 H,0,-2.2989532646,-1.1446449296,-1.6285035588 H,0,-3.3648988174,-1.1301689465,-0.1769382017 C,0,-2.3787594304,0.761147423,-0.5761797108 H,0,-3.3653232548,1.1290188327,-0.1767879551 H,0,-2.2992738802,1.1441492509,-1.6282667629 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4892 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.409 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.2206 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.8306 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4085 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0929 calculate D2E/DX2 analytically ! ! R7 R(2,12) 2.7063 calculate D2E/DX2 analytically ! ! R8 R(2,13) 2.1623 calculate D2E/DX2 analytically ! ! R9 R(2,17) 2.5607 calculate D2E/DX2 analytically ! ! R10 R(2,18) 2.7278 calculate D2E/DX2 analytically ! ! R11 R(2,19) 2.7213 calculate D2E/DX2 analytically ! ! R12 R(3,4) 1.4892 calculate D2E/DX2 analytically ! ! R13 R(3,6) 1.0929 calculate D2E/DX2 analytically ! ! R14 R(3,10) 2.1623 calculate D2E/DX2 analytically ! ! R15 R(3,11) 2.7062 calculate D2E/DX2 analytically ! ! R16 R(3,14) 2.5607 calculate D2E/DX2 analytically ! ! R17 R(3,21) 2.7278 calculate D2E/DX2 analytically ! ! R18 R(3,23) 2.7213 calculate D2E/DX2 analytically ! ! R19 R(4,7) 1.409 calculate D2E/DX2 analytically ! ! R20 R(4,9) 1.2206 calculate D2E/DX2 analytically ! ! R21 R(4,10) 2.8306 calculate D2E/DX2 analytically ! ! R22 R(5,13) 2.3994 calculate D2E/DX2 analytically ! ! R23 R(5,18) 2.6659 calculate D2E/DX2 analytically ! ! R24 R(6,10) 2.3994 calculate D2E/DX2 analytically ! ! R25 R(6,21) 2.6659 calculate D2E/DX2 analytically ! ! R26 R(10,11) 1.393 calculate D2E/DX2 analytically ! ! R27 R(10,14) 1.1024 calculate D2E/DX2 analytically ! ! R28 R(10,21) 1.4905 calculate D2E/DX2 analytically ! ! R29 R(11,12) 1.3972 calculate D2E/DX2 analytically ! ! R30 R(11,15) 1.1006 calculate D2E/DX2 analytically ! ! R31 R(12,13) 1.393 calculate D2E/DX2 analytically ! ! R32 R(12,16) 1.1006 calculate D2E/DX2 analytically ! ! R33 R(13,17) 1.1024 calculate D2E/DX2 analytically ! ! R34 R(13,18) 1.4905 calculate D2E/DX2 analytically ! ! R35 R(18,19) 1.1225 calculate D2E/DX2 analytically ! ! R36 R(18,20) 1.1261 calculate D2E/DX2 analytically ! ! R37 R(18,21) 1.523 calculate D2E/DX2 analytically ! ! R38 R(21,22) 1.1261 calculate D2E/DX2 analytically ! ! R39 R(21,23) 1.1225 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 109.0172 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 134.7613 calculate D2E/DX2 analytically ! ! A3 A(7,1,8) 116.2193 calculate D2E/DX2 analytically ! ! A4 A(7,1,13) 118.5196 calculate D2E/DX2 analytically ! ! A5 A(8,1,13) 105.7549 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 106.9996 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 120.5095 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 81.5815 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 89.8493 calculate D2E/DX2 analytically ! ! A10 A(1,2,18) 132.8319 calculate D2E/DX2 analytically ! ! A11 A(1,2,19) 146.058 calculate D2E/DX2 analytically ! ! A12 A(3,2,5) 126.1485 calculate D2E/DX2 analytically ! ! A13 A(3,2,12) 89.8807 calculate D2E/DX2 analytically ! ! A14 A(3,2,13) 107.5792 calculate D2E/DX2 analytically ! ! A15 A(3,2,17) 132.8071 calculate D2E/DX2 analytically ! ! A16 A(3,2,18) 91.2051 calculate D2E/DX2 analytically ! ! A17 A(3,2,19) 99.3114 calculate D2E/DX2 analytically ! ! A18 A(5,2,12) 119.235 calculate D2E/DX2 analytically ! ! A19 A(5,2,17) 73.9018 calculate D2E/DX2 analytically ! ! A20 A(5,2,19) 52.5428 calculate D2E/DX2 analytically ! ! A21 A(12,2,17) 48.4618 calculate D2E/DX2 analytically ! ! A22 A(12,2,18) 54.7037 calculate D2E/DX2 analytically ! ! A23 A(12,2,19) 77.348 calculate D2E/DX2 analytically ! ! A24 A(13,2,19) 50.722 calculate D2E/DX2 analytically ! ! A25 A(17,2,18) 49.3144 calculate D2E/DX2 analytically ! ! A26 A(17,2,19) 56.3027 calculate D2E/DX2 analytically ! ! A27 A(2,3,4) 106.9993 calculate D2E/DX2 analytically ! ! A28 A(2,3,6) 126.1492 calculate D2E/DX2 analytically ! ! A29 A(2,3,10) 107.5772 calculate D2E/DX2 analytically ! ! A30 A(2,3,11) 89.8812 calculate D2E/DX2 analytically ! ! A31 A(2,3,14) 132.805 calculate D2E/DX2 analytically ! ! A32 A(2,3,21) 91.2012 calculate D2E/DX2 analytically ! ! A33 A(2,3,23) 99.3052 calculate D2E/DX2 analytically ! ! A34 A(4,3,6) 120.5091 calculate D2E/DX2 analytically ! ! A35 A(4,3,11) 81.5826 calculate D2E/DX2 analytically ! ! A36 A(4,3,14) 89.8544 calculate D2E/DX2 analytically ! ! A37 A(4,3,21) 132.835 calculate D2E/DX2 analytically ! ! A38 A(4,3,23) 146.0644 calculate D2E/DX2 analytically ! ! A39 A(6,3,11) 119.2335 calculate D2E/DX2 analytically ! ! A40 A(6,3,14) 73.8989 calculate D2E/DX2 analytically ! ! A41 A(6,3,23) 52.545 calculate D2E/DX2 analytically ! ! A42 A(10,3,23) 50.7229 calculate D2E/DX2 analytically ! ! A43 A(11,3,14) 48.4616 calculate D2E/DX2 analytically ! ! A44 A(11,3,21) 54.7038 calculate D2E/DX2 analytically ! ! A45 A(11,3,23) 77.3487 calculate D2E/DX2 analytically ! ! A46 A(14,3,21) 49.3141 calculate D2E/DX2 analytically ! ! A47 A(14,3,23) 56.3039 calculate D2E/DX2 analytically ! ! A48 A(3,4,7) 109.0175 calculate D2E/DX2 analytically ! ! A49 A(3,4,9) 134.7614 calculate D2E/DX2 analytically ! ! A50 A(7,4,9) 116.219 calculate D2E/DX2 analytically ! ! A51 A(7,4,10) 118.5194 calculate D2E/DX2 analytically ! ! A52 A(9,4,10) 105.7571 calculate D2E/DX2 analytically ! ! A53 A(1,7,4) 107.9636 calculate D2E/DX2 analytically ! ! A54 A(4,10,6) 50.1465 calculate D2E/DX2 analytically ! ! A55 A(4,10,11) 78.3581 calculate D2E/DX2 analytically ! ! A56 A(4,10,14) 85.6605 calculate D2E/DX2 analytically ! ! A57 A(4,10,21) 125.901 calculate D2E/DX2 analytically ! ! A58 A(6,10,11) 123.706 calculate D2E/DX2 analytically ! ! A59 A(6,10,14) 81.5985 calculate D2E/DX2 analytically ! ! A60 A(11,10,14) 119.9742 calculate D2E/DX2 analytically ! ! A61 A(11,10,21) 119.923 calculate D2E/DX2 analytically ! ! A62 A(14,10,21) 116.2565 calculate D2E/DX2 analytically ! ! A63 A(3,11,12) 90.1189 calculate D2E/DX2 analytically ! ! A64 A(3,11,15) 118.7284 calculate D2E/DX2 analytically ! ! A65 A(10,11,12) 118.2173 calculate D2E/DX2 analytically ! ! A66 A(10,11,15) 120.7305 calculate D2E/DX2 analytically ! ! A67 A(12,11,15) 120.3287 calculate D2E/DX2 analytically ! ! A68 A(2,12,11) 90.1191 calculate D2E/DX2 analytically ! ! A69 A(2,12,16) 118.7288 calculate D2E/DX2 analytically ! ! A70 A(11,12,13) 118.217 calculate D2E/DX2 analytically ! ! A71 A(11,12,16) 120.3287 calculate D2E/DX2 analytically ! ! A72 A(13,12,16) 120.7309 calculate D2E/DX2 analytically ! ! A73 A(1,13,5) 50.1477 calculate D2E/DX2 analytically ! ! A74 A(1,13,12) 78.36 calculate D2E/DX2 analytically ! ! A75 A(1,13,17) 85.6576 calculate D2E/DX2 analytically ! ! A76 A(1,13,18) 125.9029 calculate D2E/DX2 analytically ! ! A77 A(5,13,12) 123.7069 calculate D2E/DX2 analytically ! ! A78 A(5,13,17) 81.6003 calculate D2E/DX2 analytically ! ! A79 A(12,13,17) 119.9743 calculate D2E/DX2 analytically ! ! A80 A(12,13,18) 119.9222 calculate D2E/DX2 analytically ! ! A81 A(17,13,18) 116.2569 calculate D2E/DX2 analytically ! ! A82 A(2,18,20) 158.1029 calculate D2E/DX2 analytically ! ! A83 A(2,18,21) 88.7952 calculate D2E/DX2 analytically ! ! A84 A(5,18,19) 55.5612 calculate D2E/DX2 analytically ! ! A85 A(5,18,20) 147.6563 calculate D2E/DX2 analytically ! ! A86 A(5,18,21) 102.7266 calculate D2E/DX2 analytically ! ! A87 A(13,18,19) 110.083 calculate D2E/DX2 analytically ! ! A88 A(13,18,20) 107.4561 calculate D2E/DX2 analytically ! ! A89 A(13,18,21) 113.5586 calculate D2E/DX2 analytically ! ! A90 A(19,18,20) 106.4394 calculate D2E/DX2 analytically ! ! A91 A(19,18,21) 109.9451 calculate D2E/DX2 analytically ! ! A92 A(20,18,21) 109.0781 calculate D2E/DX2 analytically ! ! A93 A(3,21,18) 88.7985 calculate D2E/DX2 analytically ! ! A94 A(3,21,22) 158.1018 calculate D2E/DX2 analytically ! ! A95 A(6,21,18) 102.7321 calculate D2E/DX2 analytically ! ! A96 A(6,21,22) 147.6504 calculate D2E/DX2 analytically ! ! A97 A(6,21,23) 55.5587 calculate D2E/DX2 analytically ! ! A98 A(10,21,18) 113.5587 calculate D2E/DX2 analytically ! ! A99 A(10,21,22) 107.4564 calculate D2E/DX2 analytically ! ! A100 A(10,21,23) 110.0829 calculate D2E/DX2 analytically ! ! A101 A(18,21,22) 109.0783 calculate D2E/DX2 analytically ! ! A102 A(18,21,23) 109.9447 calculate D2E/DX2 analytically ! ! A103 A(22,21,23) 106.4394 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 0.3186 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) 153.9703 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,12) -86.9619 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,17) -134.8982 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,18) -107.9461 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,19) -138.9049 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,3) -179.1098 calculate D2E/DX2 analytically ! ! D8 D(8,1,2,5) -25.4581 calculate D2E/DX2 analytically ! ! D9 D(8,1,2,12) 93.6097 calculate D2E/DX2 analytically ! ! D10 D(8,1,2,17) 45.6733 calculate D2E/DX2 analytically ! ! D11 D(8,1,2,18) 72.6255 calculate D2E/DX2 analytically ! ! D12 D(8,1,2,19) 41.6667 calculate D2E/DX2 analytically ! ! D13 D(2,1,7,4) -0.518 calculate D2E/DX2 analytically ! ! D14 D(8,1,7,4) 179.0296 calculate D2E/DX2 analytically ! ! D15 D(13,1,7,4) -53.2306 calculate D2E/DX2 analytically ! ! D16 D(7,1,13,5) 121.6234 calculate D2E/DX2 analytically ! ! D17 D(7,1,13,12) -33.8812 calculate D2E/DX2 analytically ! ! D18 D(7,1,13,17) -155.6985 calculate D2E/DX2 analytically ! ! D19 D(7,1,13,18) 84.7794 calculate D2E/DX2 analytically ! ! D20 D(8,1,13,5) -105.8637 calculate D2E/DX2 analytically ! ! D21 D(8,1,13,12) 98.6317 calculate D2E/DX2 analytically ! ! D22 D(8,1,13,17) -23.1856 calculate D2E/DX2 analytically ! ! D23 D(8,1,13,18) -142.7078 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,4) -0.0001 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,6) 151.7356 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,10) -106.7067 calculate D2E/DX2 analytically ! ! D27 D(1,2,3,11) -81.1584 calculate D2E/DX2 analytically ! ! D28 D(1,2,3,14) -106.232 calculate D2E/DX2 analytically ! ! D29 D(1,2,3,21) -135.8502 calculate D2E/DX2 analytically ! ! D30 D(1,2,3,23) -158.3156 calculate D2E/DX2 analytically ! ! D31 D(5,2,3,4) -151.736 calculate D2E/DX2 analytically ! ! D32 D(5,2,3,6) -0.0002 calculate D2E/DX2 analytically ! ! D33 D(5,2,3,10) 101.5574 calculate D2E/DX2 analytically ! ! D34 D(5,2,3,11) 127.1057 calculate D2E/DX2 analytically ! ! D35 D(5,2,3,14) 102.0322 calculate D2E/DX2 analytically ! ! D36 D(5,2,3,21) 72.414 calculate D2E/DX2 analytically ! ! D37 D(5,2,3,23) 49.9486 calculate D2E/DX2 analytically ! ! D38 D(12,2,3,4) 81.1568 calculate D2E/DX2 analytically ! ! D39 D(12,2,3,6) -127.1074 calculate D2E/DX2 analytically ! ! D40 D(12,2,3,10) -25.5498 calculate D2E/DX2 analytically ! ! D41 D(12,2,3,11) -0.0015 calculate D2E/DX2 analytically ! ! D42 D(12,2,3,14) -25.075 calculate D2E/DX2 analytically ! ! D43 D(12,2,3,21) -54.6932 calculate D2E/DX2 analytically ! ! D44 D(12,2,3,23) -77.1586 calculate D2E/DX2 analytically ! ! D45 D(13,2,3,4) 106.7034 calculate D2E/DX2 analytically ! ! D46 D(13,2,3,6) -101.5608 calculate D2E/DX2 analytically ! ! D47 D(13,2,3,10) -0.0032 calculate D2E/DX2 analytically ! ! D48 D(13,2,3,11) 25.5452 calculate D2E/DX2 analytically ! ! D49 D(13,2,3,14) 0.4716 calculate D2E/DX2 analytically ! ! D50 D(13,2,3,21) -29.1466 calculate D2E/DX2 analytically ! ! D51 D(13,2,3,23) -51.612 calculate D2E/DX2 analytically ! ! D52 D(17,2,3,4) 106.2256 calculate D2E/DX2 analytically ! ! D53 D(17,2,3,6) -102.0386 calculate D2E/DX2 analytically ! ! D54 D(17,2,3,10) -0.481 calculate D2E/DX2 analytically ! ! D55 D(17,2,3,11) 25.0673 calculate D2E/DX2 analytically ! ! D56 D(17,2,3,14) -0.0062 calculate D2E/DX2 analytically ! ! D57 D(17,2,3,21) -29.6244 calculate D2E/DX2 analytically ! ! D58 D(17,2,3,23) -52.0898 calculate D2E/DX2 analytically ! ! D59 D(18,2,3,4) 135.8483 calculate D2E/DX2 analytically ! ! D60 D(18,2,3,6) -72.4159 calculate D2E/DX2 analytically ! ! D61 D(18,2,3,10) 29.1417 calculate D2E/DX2 analytically ! ! D62 D(18,2,3,11) 54.69 calculate D2E/DX2 analytically ! ! D63 D(18,2,3,14) 29.6165 calculate D2E/DX2 analytically ! ! D64 D(18,2,3,21) -0.0017 calculate D2E/DX2 analytically ! ! D65 D(18,2,3,23) -22.4671 calculate D2E/DX2 analytically ! ! D66 D(19,2,3,4) 158.3129 calculate D2E/DX2 analytically ! ! D67 D(19,2,3,6) -49.9513 calculate D2E/DX2 analytically ! ! D68 D(19,2,3,10) 51.6063 calculate D2E/DX2 analytically ! ! D69 D(19,2,3,11) 77.1546 calculate D2E/DX2 analytically ! ! D70 D(19,2,3,14) 52.0811 calculate D2E/DX2 analytically ! ! D71 D(19,2,3,21) 22.4629 calculate D2E/DX2 analytically ! ! D72 D(19,2,3,23) -0.0026 calculate D2E/DX2 analytically ! ! D73 D(1,2,12,11) 107.2118 calculate D2E/DX2 analytically ! ! D74 D(1,2,12,16) -18.0268 calculate D2E/DX2 analytically ! ! D75 D(3,2,12,11) 0.0029 calculate D2E/DX2 analytically ! ! D76 D(3,2,12,16) -125.2358 calculate D2E/DX2 analytically ! ! D77 D(5,2,12,11) -132.4374 calculate D2E/DX2 analytically ! ! D78 D(5,2,12,16) 102.3239 calculate D2E/DX2 analytically ! ! D79 D(17,2,12,11) -155.4595 calculate D2E/DX2 analytically ! ! D80 D(17,2,12,16) 79.3018 calculate D2E/DX2 analytically ! ! D81 D(18,2,12,11) -91.5582 calculate D2E/DX2 analytically ! ! D82 D(18,2,12,16) 143.2032 calculate D2E/DX2 analytically ! ! D83 D(19,2,12,11) -99.5696 calculate D2E/DX2 analytically ! ! D84 D(19,2,12,16) 135.1918 calculate D2E/DX2 analytically ! ! D85 D(1,2,18,20) -30.7903 calculate D2E/DX2 analytically ! ! D86 D(1,2,18,21) 114.7277 calculate D2E/DX2 analytically ! ! D87 D(3,2,18,20) -145.515 calculate D2E/DX2 analytically ! ! D88 D(3,2,18,21) 0.003 calculate D2E/DX2 analytically ! ! D89 D(12,2,18,20) -56.5145 calculate D2E/DX2 analytically ! ! D90 D(12,2,18,21) 89.0036 calculate D2E/DX2 analytically ! ! D91 D(17,2,18,20) 5.916 calculate D2E/DX2 analytically ! ! D92 D(17,2,18,21) 151.434 calculate D2E/DX2 analytically ! ! D93 D(2,3,4,7) -0.3184 calculate D2E/DX2 analytically ! ! D94 D(2,3,4,9) 179.1094 calculate D2E/DX2 analytically ! ! D95 D(6,3,4,7) -153.9704 calculate D2E/DX2 analytically ! ! D96 D(6,3,4,9) 25.4574 calculate D2E/DX2 analytically ! ! D97 D(11,3,4,7) 86.963 calculate D2E/DX2 analytically ! ! D98 D(11,3,4,9) -93.6093 calculate D2E/DX2 analytically ! ! D99 D(14,3,4,7) 134.8983 calculate D2E/DX2 analytically ! ! D100 D(14,3,4,9) -45.674 calculate D2E/DX2 analytically ! ! D101 D(21,3,4,7) 107.9421 calculate D2E/DX2 analytically ! ! D102 D(21,3,4,9) -72.6301 calculate D2E/DX2 analytically ! ! D103 D(23,3,4,7) 138.9012 calculate D2E/DX2 analytically ! ! D104 D(23,3,4,9) -41.671 calculate D2E/DX2 analytically ! ! D105 D(2,3,11,12) 0.0029 calculate D2E/DX2 analytically ! ! D106 D(2,3,11,15) 125.2414 calculate D2E/DX2 analytically ! ! D107 D(4,3,11,12) -107.2058 calculate D2E/DX2 analytically ! ! D108 D(4,3,11,15) 18.0327 calculate D2E/DX2 analytically ! ! D109 D(6,3,11,12) 132.4435 calculate D2E/DX2 analytically ! ! D110 D(6,3,11,15) -102.318 calculate D2E/DX2 analytically ! ! D111 D(14,3,11,12) 155.4597 calculate D2E/DX2 analytically ! ! D112 D(14,3,11,15) -79.3018 calculate D2E/DX2 analytically ! ! D113 D(21,3,11,12) 91.5588 calculate D2E/DX2 analytically ! ! D114 D(21,3,11,15) -143.2027 calculate D2E/DX2 analytically ! ! D115 D(23,3,11,12) 99.5688 calculate D2E/DX2 analytically ! ! D116 D(23,3,11,15) -135.1927 calculate D2E/DX2 analytically ! ! D117 D(2,3,21,18) 0.003 calculate D2E/DX2 analytically ! ! D118 D(2,3,21,22) 145.5319 calculate D2E/DX2 analytically ! ! D119 D(4,3,21,18) -114.7187 calculate D2E/DX2 analytically ! ! D120 D(4,3,21,22) 30.8102 calculate D2E/DX2 analytically ! ! D121 D(11,3,21,18) -89.0008 calculate D2E/DX2 analytically ! ! D122 D(11,3,21,22) 56.528 calculate D2E/DX2 analytically ! ! D123 D(14,3,21,18) -151.4311 calculate D2E/DX2 analytically ! ! D124 D(14,3,21,22) -5.9022 calculate D2E/DX2 analytically ! ! D125 D(3,4,7,1) 0.5179 calculate D2E/DX2 analytically ! ! D126 D(9,4,7,1) -179.0292 calculate D2E/DX2 analytically ! ! D127 D(10,4,7,1) 53.2283 calculate D2E/DX2 analytically ! ! D128 D(7,4,10,6) -121.6238 calculate D2E/DX2 analytically ! ! D129 D(7,4,10,11) 33.8861 calculate D2E/DX2 analytically ! ! D130 D(7,4,10,14) 155.703 calculate D2E/DX2 analytically ! ! D131 D(7,4,10,21) -84.7737 calculate D2E/DX2 analytically ! ! D132 D(9,4,10,6) 105.8618 calculate D2E/DX2 analytically ! ! D133 D(9,4,10,11) -98.6283 calculate D2E/DX2 analytically ! ! D134 D(9,4,10,14) 23.1885 calculate D2E/DX2 analytically ! ! D135 D(9,4,10,21) 142.7118 calculate D2E/DX2 analytically ! ! D136 D(2,5,13,18) 115.2544 calculate D2E/DX2 analytically ! ! D137 D(3,6,10,21) -115.2501 calculate D2E/DX2 analytically ! ! D138 D(4,10,11,12) -91.228 calculate D2E/DX2 analytically ! ! D139 D(4,10,11,15) 79.0584 calculate D2E/DX2 analytically ! ! D140 D(6,10,11,12) -68.7369 calculate D2E/DX2 analytically ! ! D141 D(6,10,11,15) 101.5495 calculate D2E/DX2 analytically ! ! D142 D(14,10,11,12) -169.2221 calculate D2E/DX2 analytically ! ! D143 D(14,10,11,15) 1.0644 calculate D2E/DX2 analytically ! ! D144 D(21,10,11,12) 33.6759 calculate D2E/DX2 analytically ! ! D145 D(21,10,11,15) -156.0376 calculate D2E/DX2 analytically ! ! D146 D(4,10,21,18) 65.2167 calculate D2E/DX2 analytically ! ! D147 D(4,10,21,22) -174.0588 calculate D2E/DX2 analytically ! ! D148 D(4,10,21,23) -58.538 calculate D2E/DX2 analytically ! ! D149 D(11,10,21,18) -32.2076 calculate D2E/DX2 analytically ! ! D150 D(11,10,21,22) 88.5169 calculate D2E/DX2 analytically ! ! D151 D(11,10,21,23) -155.9622 calculate D2E/DX2 analytically ! ! D152 D(14,10,21,18) 169.8679 calculate D2E/DX2 analytically ! ! D153 D(14,10,21,22) -69.4076 calculate D2E/DX2 analytically ! ! D154 D(14,10,21,23) 46.1132 calculate D2E/DX2 analytically ! ! D155 D(3,11,12,2) -0.0015 calculate D2E/DX2 analytically ! ! D156 D(3,11,12,13) -46.4043 calculate D2E/DX2 analytically ! ! D157 D(3,11,12,16) 123.9226 calculate D2E/DX2 analytically ! ! D158 D(10,11,12,2) 46.4019 calculate D2E/DX2 analytically ! ! D159 D(10,11,12,13) -0.0009 calculate D2E/DX2 analytically ! ! D160 D(10,11,12,16) 170.326 calculate D2E/DX2 analytically ! ! D161 D(15,11,12,2) -123.925 calculate D2E/DX2 analytically ! ! D162 D(15,11,12,13) -170.3278 calculate D2E/DX2 analytically ! ! D163 D(15,11,12,16) -0.0009 calculate D2E/DX2 analytically ! ! D164 D(11,12,13,1) 91.2306 calculate D2E/DX2 analytically ! ! D165 D(11,12,13,5) 68.734 calculate D2E/DX2 analytically ! ! D166 D(11,12,13,17) 169.2223 calculate D2E/DX2 analytically ! ! D167 D(11,12,13,18) -33.6766 calculate D2E/DX2 analytically ! ! D168 D(16,12,13,1) -79.0558 calculate D2E/DX2 analytically ! ! D169 D(16,12,13,5) -101.5523 calculate D2E/DX2 analytically ! ! D170 D(16,12,13,17) -1.064 calculate D2E/DX2 analytically ! ! D171 D(16,12,13,18) 156.037 calculate D2E/DX2 analytically ! ! D172 D(1,13,18,19) 58.541 calculate D2E/DX2 analytically ! ! D173 D(1,13,18,20) 174.0618 calculate D2E/DX2 analytically ! ! D174 D(1,13,18,21) -65.2142 calculate D2E/DX2 analytically ! ! D175 D(12,13,18,19) 155.9686 calculate D2E/DX2 analytically ! ! D176 D(12,13,18,20) -88.5106 calculate D2E/DX2 analytically ! ! D177 D(12,13,18,21) 32.2135 calculate D2E/DX2 analytically ! ! D178 D(17,13,18,19) -46.1078 calculate D2E/DX2 analytically ! ! D179 D(17,13,18,20) 69.413 calculate D2E/DX2 analytically ! ! D180 D(17,13,18,21) -169.863 calculate D2E/DX2 analytically ! ! D181 D(2,18,21,3) -0.0016 calculate D2E/DX2 analytically ! ! D182 D(2,18,21,6) 18.8736 calculate D2E/DX2 analytically ! ! D183 D(2,18,21,10) -47.2881 calculate D2E/DX2 analytically ! ! D184 D(2,18,21,22) -167.0951 calculate D2E/DX2 analytically ! ! D185 D(2,18,21,23) 76.5418 calculate D2E/DX2 analytically ! ! D186 D(5,18,21,3) -18.8784 calculate D2E/DX2 analytically ! ! D187 D(5,18,21,6) -0.0032 calculate D2E/DX2 analytically ! ! D188 D(5,18,21,10) -66.1649 calculate D2E/DX2 analytically ! ! D189 D(5,18,21,22) 174.028 calculate D2E/DX2 analytically ! ! D190 D(5,18,21,23) 57.665 calculate D2E/DX2 analytically ! ! D191 D(13,18,21,3) 47.2825 calculate D2E/DX2 analytically ! ! D192 D(13,18,21,6) 66.1577 calculate D2E/DX2 analytically ! ! D193 D(13,18,21,10) -0.004 calculate D2E/DX2 analytically ! ! D194 D(13,18,21,22) -119.811 calculate D2E/DX2 analytically ! ! D195 D(13,18,21,23) 123.8259 calculate D2E/DX2 analytically ! ! D196 D(19,18,21,3) -76.5477 calculate D2E/DX2 analytically ! ! D197 D(19,18,21,6) -57.6725 calculate D2E/DX2 analytically ! ! D198 D(19,18,21,10) -123.8342 calculate D2E/DX2 analytically ! ! D199 D(19,18,21,22) 116.3588 calculate D2E/DX2 analytically ! ! D200 D(19,18,21,23) -0.0043 calculate D2E/DX2 analytically ! ! D201 D(20,18,21,3) 167.089 calculate D2E/DX2 analytically ! ! D202 D(20,18,21,6) -174.0358 calculate D2E/DX2 analytically ! ! D203 D(20,18,21,10) 119.8025 calculate D2E/DX2 analytically ! ! D204 D(20,18,21,22) -0.0045 calculate D2E/DX2 analytically ! ! D205 D(20,18,21,23) -116.3675 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 1.480506 -1.139337 -0.192123 2 6 0 0.314097 -0.704008 -1.009261 3 6 0 0.313871 0.704463 -1.009046 4 6 0 1.480139 1.139910 -0.191773 5 1 0 -0.082593 -1.348650 -1.797659 6 1 0 -0.083020 1.349228 -1.797243 7 8 0 2.154601 0.000322 0.289533 8 8 0 1.954053 -2.219287 0.122944 9 8 0 1.953346 2.219913 0.123622 10 6 0 -1.304462 1.357003 0.267952 11 6 0 -0.879920 0.698289 1.419657 12 6 0 -0.879634 -0.698937 1.419478 13 6 0 -1.303928 -1.357523 0.267605 14 1 0 -1.151563 2.444050 0.167162 15 1 0 -0.406457 1.254057 2.243279 16 1 0 -0.405930 -1.254722 2.242950 17 1 0 -1.150593 -2.444483 0.166528 18 6 0 -2.378494 -0.761875 -0.576334 19 1 0 -2.298953 -1.144645 -1.628504 20 1 0 -3.364899 -1.130169 -0.176938 21 6 0 -2.378759 0.761147 -0.576180 22 1 0 -3.365323 1.129019 -0.176788 23 1 0 -2.299274 1.144149 -1.628267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489207 0.000000 3 C 2.329806 1.408471 0.000000 4 C 2.279247 2.329801 1.489205 0.000000 5 H 2.250519 1.092931 2.234807 3.348721 0.000000 6 H 3.348728 2.234814 1.092932 2.250514 2.697878 7 O 1.408977 2.360169 2.360171 1.408976 3.343820 8 O 1.220576 2.503480 3.538348 3.407028 2.931663 9 O 3.407026 3.538343 2.503479 1.220576 4.535527 10 C 3.768213 2.915265 2.162298 2.830632 3.616665 11 C 3.397987 3.048238 2.706247 2.891645 3.895743 12 C 2.891621 2.706251 3.048231 3.397943 3.377480 13 C 2.830552 2.162284 2.915287 3.768186 2.399385 14 H 4.460665 3.666387 2.560689 2.958965 4.403156 15 H 3.901300 3.864224 3.376173 3.082491 4.817484 16 H 3.082456 3.376181 3.864194 3.901204 4.054613 17 H 2.958838 2.560674 3.666400 4.460606 2.489881 18 C 3.896406 2.727787 3.096161 4.318995 2.665915 19 H 4.043208 2.721333 3.260334 4.643805 2.232148 20 H 4.845438 3.795970 4.194237 5.350502 3.667152 21 C 4.318943 3.096081 2.727792 3.896451 3.348975 22 H 5.350489 4.194178 3.795968 4.845498 4.420677 23 H 4.643658 3.260147 2.721266 4.043204 3.340122 6 7 8 9 10 6 H 0.000000 7 O 3.343819 0.000000 8 O 4.535535 2.234868 0.000000 9 O 2.931655 2.234863 4.439199 0.000000 10 C 2.399377 3.715664 4.840329 3.373241 0.000000 11 C 3.377458 3.312499 4.269088 3.467339 1.393042 12 C 3.895750 3.312449 3.467311 4.269040 2.394447 13 C 3.616727 3.715594 3.373129 4.840311 2.714526 14 H 2.489841 4.113089 5.602991 3.113294 1.102364 15 H 4.054564 3.456586 4.704460 3.315794 2.172309 16 H 4.817466 3.456485 3.315770 4.704340 3.395450 17 H 4.403221 4.112968 3.113108 5.602934 3.805950 18 C 3.349116 4.677565 4.624283 5.305265 2.521112 19 H 3.340394 4.982364 4.723397 5.698442 3.292992 20 H 4.420806 5.653360 5.437587 6.292624 3.260269 21 C 2.665943 4.677571 5.305188 4.624377 1.490543 22 H 3.667135 5.653404 6.292595 5.437696 2.120594 23 H 2.232127 4.982298 5.698265 4.723469 2.151883 11 12 13 14 15 11 C 0.000000 12 C 1.397226 0.000000 13 C 2.394446 1.393045 0.000000 14 H 2.165691 3.394202 3.805951 0.000000 15 H 1.100635 2.171803 3.395452 2.506298 0.000000 16 H 2.171803 1.100635 2.172316 4.306480 2.508779 17 H 3.394203 2.165695 1.102365 4.888533 4.306487 18 C 2.891675 2.496759 1.490544 3.512278 3.987872 19 H 3.834233 3.391654 2.151887 4.173685 4.932141 20 H 3.473830 2.985138 2.120592 4.218092 4.504927 21 C 2.496765 2.891690 2.521111 2.211499 3.475958 22 H 2.985196 3.473922 3.260326 2.597757 3.824559 23 H 3.391637 3.834200 3.292933 2.496106 4.310882 16 17 18 19 20 16 H 0.000000 17 H 2.506308 0.000000 18 C 3.475955 2.211505 0.000000 19 H 4.310893 2.496087 1.122453 0.000000 20 H 3.824508 2.597795 1.126123 1.800970 0.000000 21 C 3.987891 3.512275 1.523022 2.178485 2.170010 22 H 4.505037 4.218152 2.170011 2.900719 2.259188 23 H 4.932104 4.173612 2.178478 2.288794 2.900764 21 22 23 21 C 0.000000 22 H 1.126122 0.000000 23 H 1.122451 1.800967 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466743 -1.139641 -0.243393 2 6 0 0.277182 -0.704218 -1.026392 3 6 0 0.277217 0.704252 -1.026388 4 6 0 1.466797 1.139606 -0.243383 5 1 0 -0.142344 -1.348904 -1.802843 6 1 0 -0.142272 1.348974 -1.802830 7 8 0 2.154741 -0.000035 0.218316 8 8 0 1.949042 -2.219631 0.057960 9 8 0 1.949155 2.219568 0.057976 10 6 0 -1.303245 1.357281 0.296951 11 6 0 -0.845567 0.698660 1.435949 12 6 0 -0.845538 -0.698566 1.435976 13 6 0 -1.303210 -1.357245 0.297007 14 1 0 -1.153141 2.444285 0.191598 15 1 0 -0.348293 1.254463 2.245393 16 1 0 -0.348229 -1.254316 2.245434 17 1 0 -1.153071 -2.444248 0.191689 18 6 0 -2.401716 -0.761524 -0.515473 19 1 0 -2.352823 -1.144465 -1.569449 20 1 0 -3.376177 -1.129577 -0.087554 21 6 0 -2.401703 0.761499 -0.515546 22 1 0 -3.376190 1.129611 -0.087739 23 1 0 -2.352724 1.144329 -1.569556 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577960 0.8582731 0.6510463 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6347294336 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\km1710\Desktop\SCAN\KM_ENDO.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) = -0.515047796222E-01 A.U. after 2 cycles Convg = 0.6457D-09 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.36D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.51D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.93 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 -- -1.55278 -1.45884 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19319 -1.18304 -0.97000 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64851 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60026 -0.58563 -0.57161 Alpha occ. eigenvalues -- -0.55236 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34506 Alpha virt. eigenvalues -- -0.03569 -0.02014 0.02871 0.05602 0.06851 Alpha virt. eigenvalues -- 0.06915 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14164 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.678881 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206905 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.206909 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.678882 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.826733 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826732 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 O 6.258669 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.265284 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.265283 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.083394 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.150368 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150367 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.083399 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861270 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.847274 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847272 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861267 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140043 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.909892 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.900621 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.140043 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.900620 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.909893 Mulliken atomic charges: 1 1 C 0.321119 2 C -0.206905 3 C -0.206909 4 C 0.321118 5 H 0.173267 6 H 0.173268 7 O -0.258669 8 O -0.265284 9 O -0.265283 10 C -0.083394 11 C -0.150368 12 C -0.150367 13 C -0.083399 14 H 0.138730 15 H 0.152726 16 H 0.152728 17 H 0.138733 18 C -0.140043 19 H 0.090108 20 H 0.099379 21 C -0.140043 22 H 0.099380 23 H 0.090107 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.321119 2 C -0.033638 3 C -0.033641 4 C 0.321118 7 O -0.258669 8 O -0.265284 9 O -0.265283 10 C 0.055336 11 C 0.002358 12 C 0.002360 13 C 0.055334 18 C 0.049445 21 C 0.049445 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.114926 2 C -0.150763 3 C -0.150775 4 C 1.114930 5 H 0.116817 6 H 0.116818 7 O -0.809708 8 O -0.710991 9 O -0.710993 10 C -0.066411 11 C -0.189039 12 C -0.189026 13 C -0.066433 14 H 0.098171 15 H 0.147455 16 H 0.147457 17 H 0.098175 18 C -0.041886 19 H 0.036086 20 H 0.050497 21 C -0.041895 22 H 0.050500 23 H 0.036085 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.114926 2 C -0.033946 3 C -0.033957 4 C 1.114930 5 H 0.000000 6 H 0.000000 7 O -0.809708 8 O -0.710991 9 O -0.710993 10 C 0.031760 11 C -0.041584 12 C -0.041569 13 C 0.031743 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C 0.044697 19 H 0.000000 20 H 0.000000 21 C 0.044689 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8568 Y= 0.0001 Z= -1.9281 Tot= 6.1660 N-N= 4.686347294336D+02 E-N=-8.394727081682D+02 KE=-4.711728730657D+01 Exact polarizability: 98.580 0.000 121.589 -0.846 0.000 82.628 Approx polarizability: 66.321 0.001 116.025 -0.811 0.000 72.228 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.4727 -1.9225 -0.8049 -0.0104 0.2100 0.4191 Low frequencies --- 1.7567 62.5147 111.7692 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -806.4727 62.5147 111.7692 Red. masses -- 6.7031 4.3354 6.8015 Frc consts -- 2.5687 0.0100 0.0501 IR Inten -- 71.4787 1.5353 3.4354 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.02 0.02 0.08 -0.11 0.00 0.01 2 6 0.23 0.12 -0.23 0.02 -0.06 0.03 0.01 0.00 -0.17 3 6 0.23 -0.12 -0.23 -0.02 -0.06 -0.03 0.01 0.00 -0.17 4 6 0.02 0.00 0.01 -0.02 0.02 -0.08 -0.11 0.00 0.01 5 1 -0.28 -0.12 0.26 0.09 -0.10 0.03 0.04 -0.01 -0.17 6 1 -0.28 0.12 0.26 -0.09 -0.10 -0.03 0.04 0.01 -0.17 7 8 0.02 0.00 0.03 0.00 0.07 0.00 -0.17 0.00 0.10 8 8 -0.01 0.00 0.00 0.03 0.06 0.19 -0.20 -0.01 0.15 9 8 -0.01 0.00 0.00 -0.03 0.06 -0.19 -0.20 0.01 0.15 10 6 -0.24 0.07 0.25 0.09 -0.03 0.12 0.13 0.00 -0.05 11 6 -0.02 0.09 -0.06 0.06 -0.16 0.06 0.27 0.00 -0.11 12 6 -0.02 -0.09 -0.06 -0.06 -0.16 -0.06 0.27 0.00 -0.11 13 6 -0.24 -0.07 0.25 -0.09 -0.03 -0.12 0.13 0.00 -0.05 14 1 -0.06 0.02 0.03 0.18 -0.04 0.19 0.12 0.00 -0.07 15 1 0.22 -0.05 -0.10 0.11 -0.27 0.09 0.38 0.00 -0.17 16 1 0.22 0.05 -0.10 -0.11 -0.27 -0.09 0.38 0.00 -0.17 17 1 -0.06 -0.02 0.03 -0.18 -0.04 -0.19 0.12 0.00 -0.07 18 6 0.01 0.00 0.00 -0.01 0.11 -0.11 0.04 0.00 0.07 19 1 0.08 -0.01 0.01 0.07 0.27 -0.17 -0.06 0.00 0.06 20 1 -0.04 0.02 -0.08 -0.06 0.07 -0.25 0.09 0.00 0.17 21 6 0.01 0.00 0.00 0.01 0.11 0.11 0.04 0.00 0.07 22 1 -0.04 -0.02 -0.08 0.06 0.07 0.25 0.09 0.00 0.17 23 1 0.08 0.01 0.01 -0.07 0.27 0.17 -0.06 0.00 0.06 4 5 6 A A A Frequencies -- 113.6496 166.4309 188.1899 Red. masses -- 7.1837 15.5218 2.2268 Frc consts -- 0.0547 0.2533 0.0465 IR Inten -- 0.2329 0.9942 0.4158 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.08 0.02 -0.07 0.00 0.08 -0.01 0.03 0.00 2 6 -0.02 0.18 -0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 3 6 0.02 0.18 0.05 0.00 0.00 -0.02 0.01 0.02 0.00 4 6 0.11 0.08 -0.02 -0.07 0.00 0.08 0.01 0.03 0.00 5 1 -0.02 0.26 -0.12 0.04 0.00 -0.04 -0.06 0.02 0.04 6 1 0.02 0.26 0.12 0.04 0.00 -0.04 0.06 0.02 -0.04 7 8 0.00 0.01 0.00 -0.44 0.00 0.64 0.00 0.03 0.00 8 8 -0.32 0.02 0.15 0.21 0.01 -0.36 0.01 0.04 -0.01 9 8 0.32 0.02 -0.15 0.21 -0.01 -0.36 -0.01 0.04 0.01 10 6 -0.11 -0.07 0.06 0.02 0.00 0.00 0.09 -0.05 -0.03 11 6 -0.07 -0.08 0.04 0.05 0.00 -0.01 0.02 -0.08 0.00 12 6 0.07 -0.08 -0.04 0.05 0.00 -0.01 -0.02 -0.08 0.00 13 6 0.11 -0.07 -0.06 0.02 0.00 0.00 -0.09 -0.05 0.03 14 1 -0.24 -0.05 0.13 0.01 0.00 -0.01 0.11 -0.05 0.03 15 1 -0.15 -0.07 0.08 0.07 0.00 -0.03 0.00 -0.09 0.02 16 1 0.15 -0.07 -0.08 0.07 0.00 -0.03 0.00 -0.09 -0.02 17 1 0.24 -0.05 -0.13 0.01 0.00 -0.01 -0.11 -0.05 -0.03 18 6 0.02 -0.14 0.02 0.01 0.00 0.02 -0.13 0.01 0.12 19 1 -0.06 -0.16 0.02 -0.01 0.00 0.02 -0.38 -0.17 0.18 20 1 0.07 -0.16 0.12 0.01 0.00 0.04 -0.11 0.24 0.37 21 6 -0.02 -0.14 -0.02 0.01 0.00 0.02 0.13 0.01 -0.12 22 1 -0.07 -0.16 -0.12 0.01 0.00 0.04 0.11 0.24 -0.37 23 1 0.06 -0.16 -0.02 -0.01 0.00 0.02 0.38 -0.17 -0.18 7 8 9 A A A Frequencies -- 221.7928 241.4840 340.3718 Red. masses -- 4.0735 3.2175 3.0423 Frc consts -- 0.1181 0.1105 0.2077 IR Inten -- 4.6958 0.6162 0.4188 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.05 -0.03 0.05 -0.02 -0.04 0.00 0.06 2 6 0.02 0.00 0.07 0.00 0.07 -0.01 -0.09 0.00 0.14 3 6 0.02 0.00 0.07 0.00 0.07 0.01 -0.09 0.00 0.14 4 6 0.05 0.00 0.05 0.03 0.05 0.02 -0.04 0.00 0.06 5 1 0.04 0.01 0.05 -0.08 0.06 0.05 -0.07 0.00 0.13 6 1 0.04 -0.01 0.05 0.08 0.06 -0.05 -0.07 0.00 0.13 7 8 0.07 0.00 0.02 0.00 0.03 0.00 0.03 0.00 -0.03 8 8 0.10 0.02 0.05 -0.05 0.03 -0.04 -0.03 -0.02 -0.04 9 8 0.10 -0.02 0.05 0.05 0.03 0.04 -0.03 0.02 -0.04 10 6 -0.10 0.00 -0.09 0.16 -0.08 -0.15 -0.08 0.03 0.07 11 6 0.09 0.00 -0.17 0.12 -0.02 -0.08 0.15 0.00 -0.05 12 6 0.09 0.00 -0.17 -0.12 -0.02 0.08 0.15 0.00 -0.05 13 6 -0.10 0.00 -0.09 -0.16 -0.08 0.15 -0.08 -0.03 0.07 14 1 -0.14 0.00 -0.11 0.16 -0.08 -0.20 -0.21 0.06 0.15 15 1 0.24 0.00 -0.26 0.23 0.00 -0.17 0.31 0.00 -0.14 16 1 0.24 0.00 -0.26 -0.23 0.00 0.17 0.31 0.00 -0.14 17 1 -0.14 0.00 -0.11 -0.16 -0.08 0.20 -0.21 -0.06 0.15 18 6 -0.22 0.00 0.07 0.02 -0.07 -0.06 0.07 0.00 -0.11 19 1 -0.36 0.00 0.06 0.28 0.01 -0.08 0.28 0.01 -0.11 20 1 -0.15 -0.01 0.22 -0.09 -0.13 -0.35 -0.03 0.00 -0.33 21 6 -0.22 0.00 0.07 -0.02 -0.07 0.06 0.07 0.00 -0.11 22 1 -0.15 0.01 0.22 0.09 -0.13 0.35 -0.03 0.00 -0.33 23 1 -0.36 0.00 0.06 -0.28 0.01 0.08 0.28 -0.01 -0.11 10 11 12 A A A Frequencies -- 392.3003 447.5386 492.3709 Red. masses -- 10.8520 7.7042 2.1134 Frc consts -- 0.9840 0.9092 0.3019 IR Inten -- 18.4925 0.2195 0.3118 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.01 -0.11 -0.13 0.08 0.29 0.00 -0.01 -0.02 2 6 -0.17 -0.02 -0.10 -0.20 -0.02 0.32 0.00 0.01 -0.02 3 6 -0.17 0.02 -0.10 0.20 -0.02 -0.32 0.00 0.01 0.02 4 6 -0.14 0.01 -0.11 0.13 0.08 -0.29 0.00 -0.01 0.02 5 1 -0.20 0.01 -0.11 -0.09 -0.18 0.37 0.03 0.05 -0.07 6 1 -0.20 -0.01 -0.11 0.09 -0.18 -0.37 -0.03 0.05 0.07 7 8 -0.25 0.00 -0.15 0.00 0.07 0.00 0.00 -0.01 0.00 8 8 0.32 0.28 0.22 -0.03 -0.01 -0.16 0.01 0.00 0.02 9 8 0.32 -0.28 0.22 0.03 -0.01 0.16 -0.01 0.00 -0.02 10 6 -0.03 0.01 0.06 -0.06 0.00 0.07 -0.09 0.03 0.06 11 6 0.04 0.00 0.03 0.03 -0.02 0.00 0.17 -0.01 -0.08 12 6 0.04 0.00 0.03 -0.03 -0.02 0.00 -0.17 -0.01 0.08 13 6 -0.03 -0.01 0.06 0.06 0.00 -0.07 0.09 0.03 -0.06 14 1 -0.10 0.02 0.12 -0.02 -0.02 0.02 -0.13 0.03 0.06 15 1 0.07 0.00 0.01 0.11 -0.06 -0.02 0.53 -0.06 -0.26 16 1 0.07 0.00 0.01 -0.11 -0.06 0.02 -0.53 -0.06 0.26 17 1 -0.10 -0.02 0.12 0.02 -0.02 -0.02 0.13 0.03 -0.06 18 6 0.05 0.00 -0.05 0.00 -0.04 -0.03 0.01 -0.01 0.01 19 1 0.17 0.01 -0.05 -0.03 -0.01 -0.04 -0.14 -0.04 0.02 20 1 -0.01 0.00 -0.18 0.02 -0.08 -0.01 0.09 -0.01 0.19 21 6 0.05 0.00 -0.05 0.00 -0.04 0.03 -0.01 -0.01 -0.01 22 1 -0.01 0.00 -0.18 -0.02 -0.08 0.01 -0.09 -0.01 -0.19 23 1 0.17 -0.01 -0.05 0.03 -0.01 0.04 0.14 -0.04 -0.02 13 14 15 A A A Frequencies -- 549.6439 583.2002 600.5799 Red. masses -- 6.4137 5.5389 5.4339 Frc consts -- 1.1416 1.1100 1.1548 IR Inten -- 11.8636 0.8257 0.7992 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.13 0.04 0.09 0.04 0.00 -0.07 0.00 0.08 2 6 0.19 -0.13 0.01 0.06 -0.05 -0.02 -0.04 0.01 0.05 3 6 -0.19 -0.13 -0.01 -0.06 -0.05 0.02 -0.04 -0.01 0.05 4 6 -0.23 0.13 -0.04 -0.09 0.04 0.00 -0.07 0.00 0.08 5 1 0.32 -0.33 0.11 0.12 -0.09 -0.01 -0.06 0.00 0.06 6 1 -0.32 -0.33 -0.11 -0.12 -0.09 0.01 -0.06 0.00 0.06 7 8 0.00 0.20 0.00 0.00 0.06 0.00 0.01 0.00 -0.06 8 8 -0.19 -0.09 -0.09 -0.05 -0.03 -0.02 0.02 0.01 -0.02 9 8 0.19 -0.09 0.09 0.05 -0.03 0.02 0.02 -0.01 -0.02 10 6 -0.04 -0.02 -0.04 0.09 0.06 0.12 0.05 0.31 -0.02 11 6 -0.01 -0.06 -0.06 0.10 0.18 0.17 -0.11 0.02 -0.19 12 6 0.01 -0.06 0.06 -0.10 0.18 -0.17 -0.11 -0.02 -0.19 13 6 0.04 -0.02 0.04 -0.09 0.06 -0.12 0.05 -0.31 -0.02 14 1 0.03 -0.02 0.02 -0.06 0.06 -0.06 0.07 0.30 0.00 15 1 0.05 -0.02 -0.12 0.09 0.04 0.26 -0.15 -0.19 -0.01 16 1 -0.05 -0.02 0.12 -0.09 0.04 -0.26 -0.15 0.19 -0.01 17 1 -0.03 -0.02 -0.02 0.06 0.06 0.06 0.07 -0.30 0.00 18 6 0.06 0.09 0.06 -0.18 -0.20 -0.12 0.15 -0.03 0.11 19 1 0.05 0.05 0.07 -0.28 -0.17 -0.12 -0.11 0.03 0.08 20 1 0.08 0.10 0.12 -0.19 -0.14 -0.08 0.16 0.13 0.28 21 6 -0.06 0.09 -0.06 0.18 -0.20 0.12 0.15 0.03 0.11 22 1 -0.08 0.10 -0.12 0.19 -0.14 0.08 0.16 -0.13 0.28 23 1 -0.05 0.05 -0.07 0.28 -0.17 0.12 -0.11 -0.03 0.08 16 17 18 A A A Frequencies -- 677.8665 698.3256 732.2617 Red. masses -- 7.2709 12.1330 5.8989 Frc consts -- 1.9685 3.4861 1.8636 IR Inten -- 6.6349 1.3962 5.9358 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 0.04 0.36 0.06 0.39 -0.06 -0.09 -0.05 0.31 2 6 0.05 0.03 -0.11 -0.11 0.03 -0.04 0.22 0.17 -0.11 3 6 0.05 -0.03 -0.11 -0.11 -0.03 -0.04 -0.22 0.17 0.11 4 6 -0.26 -0.04 0.36 0.06 -0.39 -0.06 0.09 -0.05 -0.31 5 1 0.31 -0.09 -0.15 0.01 -0.25 0.13 0.41 0.19 -0.20 6 1 0.31 0.09 -0.15 0.01 0.25 0.13 -0.41 0.19 0.20 7 8 0.13 0.00 -0.18 0.33 0.00 0.26 0.00 -0.02 0.00 8 8 0.05 0.06 -0.09 -0.13 0.37 -0.06 0.09 -0.10 -0.03 9 8 0.05 -0.06 -0.09 -0.13 -0.37 -0.06 -0.09 -0.10 0.03 10 6 0.03 -0.11 -0.02 0.00 0.02 0.00 0.03 0.01 -0.02 11 6 0.01 0.01 0.05 0.00 0.00 -0.01 0.01 0.00 -0.01 12 6 0.01 -0.01 0.05 0.00 0.00 -0.01 -0.01 0.00 0.01 13 6 0.03 0.11 -0.02 0.00 -0.02 0.00 -0.03 0.01 0.02 14 1 0.21 -0.15 -0.18 0.00 0.02 0.02 -0.15 0.05 0.12 15 1 0.02 0.06 0.00 -0.01 -0.01 0.00 0.02 0.01 -0.01 16 1 0.02 -0.06 0.00 -0.01 0.01 0.00 -0.02 0.01 0.01 17 1 0.21 0.15 -0.18 0.00 -0.02 0.02 0.15 0.05 -0.12 18 6 -0.02 0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 0.02 19 1 -0.03 -0.04 0.00 0.01 0.00 0.00 0.02 -0.03 0.03 20 1 0.02 -0.01 0.04 0.00 0.00 0.00 -0.02 0.02 0.01 21 6 -0.02 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 -0.02 22 1 0.02 0.01 0.04 0.00 0.00 0.00 0.02 0.02 -0.01 23 1 -0.03 0.04 0.00 0.01 0.00 0.00 -0.02 -0.03 -0.03 19 20 21 A A A Frequencies -- 773.3716 800.3736 801.8490 Red. masses -- 6.3596 1.2576 1.1394 Frc consts -- 2.2411 0.4747 0.4316 IR Inten -- 2.2996 1.1089 62.3721 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.01 0.27 0.24 -0.01 0.02 0.02 0.01 -0.01 -0.03 3 6 -0.01 0.27 -0.24 -0.01 -0.02 0.02 0.01 0.01 -0.03 4 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 5 1 -0.19 0.26 0.34 -0.23 -0.03 0.19 0.07 -0.01 -0.05 6 1 0.19 0.26 -0.34 -0.23 0.03 0.19 0.07 0.01 -0.05 7 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 8 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 0.02 -0.01 0.00 -0.04 0.00 -0.01 0.00 0.00 11 6 0.00 -0.03 -0.02 -0.01 0.01 0.02 0.06 -0.01 -0.01 12 6 0.00 -0.03 0.02 -0.01 -0.01 0.02 0.06 0.01 -0.01 13 6 -0.02 0.02 0.01 0.00 0.04 0.00 -0.01 0.00 0.00 14 1 -0.13 0.05 0.12 0.07 -0.05 -0.03 -0.39 0.08 0.27 15 1 -0.04 -0.03 0.01 0.12 0.02 -0.07 -0.40 0.06 0.22 16 1 0.04 -0.03 -0.01 0.12 -0.02 -0.07 -0.40 -0.06 0.22 17 1 0.13 0.05 -0.12 0.07 0.05 -0.03 -0.39 -0.08 0.27 18 6 -0.02 -0.01 0.00 0.05 0.00 -0.08 0.00 0.01 -0.02 19 1 0.03 0.00 -0.01 -0.35 -0.26 0.02 -0.13 -0.08 0.01 20 1 -0.04 -0.01 -0.06 0.11 0.24 0.34 0.03 0.08 0.12 21 6 0.02 -0.01 0.00 0.05 0.00 -0.08 0.00 -0.01 -0.02 22 1 0.04 -0.01 0.06 0.11 -0.24 0.34 0.03 -0.08 0.12 23 1 -0.03 0.00 0.01 -0.35 0.26 0.02 -0.13 0.08 0.01 22 23 24 A A A Frequencies -- 879.7164 895.8198 973.9976 Red. masses -- 1.5254 1.1395 1.5954 Frc consts -- 0.6955 0.5388 0.8917 IR Inten -- 1.6615 15.7547 0.1914 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 2 6 0.01 0.04 0.00 0.00 -0.02 -0.02 0.05 0.00 -0.01 3 6 -0.01 0.04 0.00 0.00 0.02 -0.02 -0.05 0.00 0.01 4 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 0.00 5 1 -0.02 0.06 0.00 0.35 0.09 -0.31 -0.30 -0.15 0.31 6 1 0.02 0.06 -0.01 0.35 -0.09 -0.31 0.30 -0.15 -0.31 7 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 8 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 6 -0.02 -0.08 0.02 -0.02 0.02 0.01 0.01 -0.08 -0.01 11 6 -0.01 0.04 0.08 -0.05 -0.01 0.04 0.10 0.04 0.03 12 6 0.01 0.04 -0.08 -0.05 0.01 0.04 -0.10 0.04 -0.03 13 6 0.02 -0.08 -0.02 -0.02 -0.02 0.01 -0.01 -0.08 0.01 14 1 0.45 -0.18 -0.37 -0.21 0.06 0.19 -0.32 -0.01 0.14 15 1 0.17 0.01 -0.01 0.35 -0.05 -0.18 -0.22 0.05 0.21 16 1 -0.17 0.01 0.01 0.35 0.05 -0.18 0.22 0.05 -0.21 17 1 -0.45 -0.18 0.37 -0.21 -0.06 0.19 0.32 -0.01 -0.14 18 6 0.07 0.02 -0.01 0.02 0.00 -0.01 0.07 0.03 -0.01 19 1 -0.12 0.02 -0.01 -0.06 -0.09 0.03 -0.09 0.07 -0.02 20 1 0.15 0.02 0.19 0.01 0.11 0.09 0.12 0.03 0.14 21 6 -0.07 0.02 0.01 0.02 0.00 -0.01 -0.07 0.03 0.01 22 1 -0.15 0.02 -0.19 0.01 -0.11 0.09 -0.12 0.03 -0.14 23 1 0.12 0.02 0.01 -0.06 0.09 0.03 0.09 0.07 0.02 25 26 27 A A A Frequencies -- 980.7518 982.8970 995.1553 Red. masses -- 1.3122 1.4263 1.8995 Frc consts -- 0.7437 0.8118 1.1083 IR Inten -- 1.7816 6.1715 0.0634 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 0.01 2 6 -0.01 0.00 0.03 0.03 0.00 -0.02 0.06 0.01 -0.04 3 6 -0.01 0.00 0.03 -0.03 0.00 0.02 -0.06 0.01 0.04 4 6 0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 -0.01 5 1 0.24 0.18 -0.27 -0.22 -0.11 0.22 -0.33 -0.15 0.31 6 1 0.24 -0.18 -0.27 0.22 -0.11 -0.22 0.33 -0.15 -0.31 7 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 -0.06 0.04 0.05 0.02 -0.02 -0.01 0.00 0.12 0.00 11 6 0.05 0.00 0.00 -0.11 0.02 0.07 -0.04 -0.06 -0.08 12 6 0.05 0.00 0.00 0.11 0.02 -0.07 0.04 -0.06 0.08 13 6 -0.06 -0.04 0.05 -0.02 -0.02 0.01 0.00 0.12 0.00 14 1 0.38 -0.05 -0.23 -0.20 0.03 0.14 0.26 0.06 -0.14 15 1 -0.19 0.01 0.14 0.49 -0.03 -0.26 -0.10 -0.08 -0.02 16 1 -0.19 -0.01 0.15 -0.49 -0.03 0.26 0.10 -0.08 0.02 17 1 0.38 0.05 -0.23 0.20 0.03 -0.14 -0.26 0.06 0.14 18 6 -0.01 -0.03 -0.03 -0.02 0.00 0.01 0.00 -0.04 -0.08 19 1 -0.05 -0.18 0.03 0.02 0.03 0.00 -0.24 -0.06 -0.08 20 1 -0.07 0.16 0.01 -0.04 0.01 -0.06 0.11 -0.13 0.14 21 6 -0.01 0.03 -0.03 0.02 0.00 -0.01 0.00 -0.04 0.08 22 1 -0.07 -0.16 0.01 0.04 0.01 0.06 -0.11 -0.13 -0.14 23 1 -0.05 0.18 0.03 -0.02 0.03 0.00 0.24 -0.06 0.08 28 29 30 A A A Frequencies -- 1058.6734 1060.4203 1071.3534 Red. masses -- 2.1781 1.6520 1.9851 Frc consts -- 1.4383 1.0945 1.3424 IR Inten -- 1.7717 2.3224 7.1638 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.03 -0.03 0.05 2 6 0.03 0.01 0.05 0.04 0.02 0.00 -0.06 -0.03 -0.09 3 6 0.03 -0.01 0.05 -0.04 0.02 0.00 0.06 -0.03 0.09 4 6 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.03 -0.03 -0.05 5 1 0.05 0.20 -0.11 -0.06 -0.19 0.22 -0.56 0.30 -0.08 6 1 0.05 -0.20 -0.11 0.06 -0.19 -0.22 0.56 0.30 0.08 7 8 -0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.17 0.00 8 8 -0.01 0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 9 8 -0.01 -0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 10 6 -0.07 -0.07 -0.02 -0.04 0.04 0.04 -0.04 -0.01 0.02 11 6 -0.01 0.02 -0.02 0.05 0.00 0.04 0.02 0.00 0.00 12 6 -0.01 -0.02 -0.02 -0.05 0.00 -0.04 -0.02 0.00 0.00 13 6 -0.07 0.07 -0.02 0.04 0.04 -0.04 0.04 -0.01 -0.02 14 1 -0.25 -0.09 -0.45 0.22 -0.01 -0.08 0.04 -0.03 -0.04 15 1 -0.09 0.16 -0.08 0.03 -0.20 0.18 -0.03 0.02 0.02 16 1 -0.09 -0.16 -0.08 -0.03 -0.20 -0.18 0.03 0.02 -0.02 17 1 -0.25 0.09 -0.45 -0.21 -0.01 0.08 -0.04 -0.03 0.04 18 6 0.10 0.14 0.07 -0.01 -0.01 0.12 -0.03 0.00 0.04 19 1 0.08 0.18 0.04 0.40 -0.13 0.16 0.11 0.04 0.02 20 1 0.08 0.17 0.08 -0.11 -0.08 -0.20 -0.09 0.00 -0.15 21 6 0.10 -0.14 0.07 0.01 -0.01 -0.12 0.03 0.00 -0.04 22 1 0.08 -0.17 0.08 0.11 -0.07 0.20 0.09 0.00 0.15 23 1 0.08 -0.18 0.04 -0.40 -0.13 -0.16 -0.11 0.04 -0.02 31 32 33 A A A Frequencies -- 1094.0917 1099.5566 1099.7011 Red. masses -- 1.5949 2.3411 1.7801 Frc consts -- 1.1248 1.6676 1.2684 IR Inten -- 5.1850 7.7902 13.9812 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.01 0.00 -0.04 0.03 0.00 0.01 0.00 2 6 0.11 0.03 0.06 -0.12 0.01 -0.10 0.04 0.02 -0.01 3 6 0.11 -0.03 0.06 -0.12 -0.01 -0.10 -0.04 0.02 0.01 4 6 -0.03 -0.02 -0.01 0.00 0.04 0.03 0.00 0.01 0.00 5 1 -0.27 0.55 -0.16 -0.43 0.42 -0.28 -0.02 -0.12 0.14 6 1 -0.27 -0.55 -0.16 -0.43 -0.42 -0.28 0.01 -0.12 -0.14 7 8 -0.03 0.00 -0.02 0.16 0.00 0.10 0.00 -0.06 0.00 8 8 -0.02 0.05 -0.02 0.04 -0.06 0.02 0.00 0.02 0.00 9 8 -0.02 -0.05 -0.02 0.04 0.06 0.02 0.00 0.02 0.00 10 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 0.03 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 13 6 0.03 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 -0.03 14 1 -0.03 0.03 0.16 -0.03 0.00 -0.05 0.05 -0.11 -0.16 15 1 0.02 -0.03 0.01 0.01 0.01 0.00 -0.14 0.34 -0.19 16 1 0.02 0.03 0.01 0.00 -0.02 -0.01 0.14 0.34 0.19 17 1 -0.03 -0.03 0.16 -0.03 0.00 -0.05 -0.05 -0.11 0.16 18 6 -0.03 -0.03 -0.02 0.01 0.02 0.01 -0.10 0.01 -0.02 19 1 -0.06 0.05 -0.05 -0.01 0.03 0.00 -0.08 0.25 -0.10 20 1 0.05 -0.19 0.01 -0.01 0.03 -0.03 -0.23 0.18 -0.22 21 6 -0.03 0.03 -0.02 0.01 -0.02 0.00 0.10 0.01 0.02 22 1 0.05 0.19 0.01 -0.01 -0.03 -0.03 0.23 0.18 0.22 23 1 -0.06 -0.05 -0.05 -0.01 -0.03 -0.01 0.08 0.25 0.10 34 35 36 A A A Frequencies -- 1165.4709 1170.7525 1182.0053 Red. masses -- 1.2129 1.1503 1.2224 Frc consts -- 0.9707 0.9289 1.0062 IR Inten -- 1.6771 1.5675 0.7498 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 3 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.12 0.06 0.03 0.03 0.00 -0.01 -0.06 0.00 0.04 6 1 -0.12 -0.06 0.03 -0.03 0.00 0.01 -0.06 0.00 0.04 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.04 -0.02 0.02 0.00 0.00 0.05 0.04 -0.01 11 6 -0.02 -0.03 -0.04 0.00 0.01 0.00 0.01 0.02 0.04 12 6 -0.02 0.03 -0.04 0.00 0.01 0.00 0.01 -0.02 0.04 13 6 0.01 0.04 -0.02 -0.02 0.00 0.00 0.05 -0.04 -0.01 14 1 0.05 -0.03 0.19 0.09 0.00 0.12 -0.28 0.05 -0.34 15 1 -0.03 -0.01 -0.05 -0.01 0.05 -0.02 0.13 -0.38 0.25 16 1 -0.03 0.01 -0.05 0.01 0.05 0.02 0.13 0.38 0.25 17 1 0.05 0.03 0.19 -0.09 0.00 -0.12 -0.28 -0.05 -0.34 18 6 0.00 0.00 0.05 -0.04 0.00 0.07 -0.04 0.02 -0.02 19 1 0.26 -0.35 0.19 -0.05 0.41 -0.09 0.00 -0.11 0.03 20 1 -0.22 0.36 -0.16 0.16 -0.51 0.07 -0.12 0.14 -0.11 21 6 0.00 0.00 0.05 0.04 0.00 -0.07 -0.04 -0.02 -0.02 22 1 -0.22 -0.36 -0.16 -0.16 -0.51 -0.07 -0.12 -0.14 -0.11 23 1 0.26 0.35 0.19 0.05 0.41 0.09 0.00 0.11 0.03 37 38 39 A A A Frequencies -- 1201.5389 1204.0921 1208.8667 Red. masses -- 1.4135 1.1522 3.0469 Frc consts -- 1.2024 0.9842 2.6234 IR Inten -- 1.1207 33.8670 233.2236 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.03 -0.02 -0.12 -0.14 -0.10 2 6 0.02 -0.01 0.00 0.01 0.01 0.01 0.01 0.05 0.02 3 6 0.02 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.05 -0.02 4 6 0.00 0.00 0.00 0.03 -0.03 0.02 0.12 -0.14 0.10 5 1 -0.07 -0.01 0.04 0.04 -0.08 0.06 0.32 -0.33 0.16 6 1 -0.07 0.01 0.04 -0.04 -0.08 -0.06 -0.32 -0.33 -0.16 7 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.25 0.00 8 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.01 9 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.01 10 6 0.03 0.08 -0.02 0.00 -0.01 0.02 -0.02 0.00 0.00 11 6 0.02 0.05 0.07 0.01 0.02 0.00 0.00 -0.01 0.00 12 6 0.02 -0.05 0.07 -0.01 0.02 0.00 0.00 -0.01 0.00 13 6 0.03 -0.08 -0.02 0.00 -0.01 -0.02 0.02 0.00 0.00 14 1 -0.14 0.09 -0.15 0.33 -0.01 0.46 -0.19 0.00 -0.31 15 1 -0.04 0.56 -0.24 -0.06 0.30 -0.15 0.02 -0.15 0.08 16 1 -0.04 -0.56 -0.24 0.06 0.30 0.15 -0.02 -0.15 -0.08 17 1 -0.14 -0.09 -0.15 -0.33 -0.01 -0.46 0.19 0.00 0.31 18 6 -0.02 -0.04 0.00 0.02 -0.01 -0.01 -0.02 0.01 0.00 19 1 -0.02 -0.08 0.01 0.06 -0.21 0.06 -0.02 0.13 -0.04 20 1 -0.13 0.11 -0.13 0.01 0.01 0.00 -0.03 0.04 -0.01 21 6 -0.02 0.04 0.00 -0.02 -0.01 0.01 0.02 0.01 0.00 22 1 -0.13 -0.11 -0.13 -0.01 0.01 0.00 0.03 0.04 0.01 23 1 -0.02 0.08 0.01 -0.06 -0.21 -0.06 0.02 0.13 0.04 40 41 42 A A A Frequencies -- 1240.4102 1306.5956 1335.6792 Red. masses -- 1.1165 2.8473 1.3216 Frc consts -- 1.0122 2.8640 1.3891 IR Inten -- 2.6921 10.9709 0.0583 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.08 -0.04 -0.05 0.01 0.00 0.00 2 6 0.02 -0.01 0.00 0.19 -0.08 0.16 -0.01 0.01 -0.01 3 6 0.02 0.01 0.00 -0.19 -0.08 -0.16 0.01 0.01 0.01 4 6 0.00 0.00 0.00 0.08 -0.04 0.05 -0.01 0.00 0.00 5 1 -0.03 0.00 0.02 -0.23 0.56 -0.17 0.03 -0.04 0.01 6 1 -0.03 0.00 0.02 0.23 0.56 0.17 -0.03 -0.04 -0.01 7 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 -0.02 0.05 -0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.02 0.05 0.01 0.00 0.00 0.00 10 6 0.00 0.02 -0.01 -0.02 0.00 0.00 -0.05 -0.02 -0.06 11 6 0.01 -0.01 0.02 0.00 0.01 -0.01 -0.01 0.06 -0.04 12 6 0.01 0.01 0.02 0.00 0.01 0.01 0.01 0.06 0.04 13 6 0.00 -0.02 -0.01 0.02 0.00 0.00 0.05 -0.02 0.06 14 1 0.17 0.01 0.20 0.05 -0.01 0.02 0.21 -0.02 0.30 15 1 0.02 -0.04 0.03 0.01 -0.08 0.05 0.07 -0.39 0.22 16 1 0.02 0.04 0.03 -0.01 -0.08 -0.05 -0.07 -0.39 -0.22 17 1 0.17 -0.01 0.20 -0.05 -0.01 -0.02 -0.21 -0.02 -0.30 18 6 0.00 0.05 0.00 -0.01 0.00 0.00 0.01 -0.04 0.00 19 1 -0.25 0.39 -0.14 -0.02 0.01 -0.01 -0.15 0.22 -0.10 20 1 -0.19 0.35 -0.16 -0.04 0.03 -0.05 -0.11 0.21 -0.07 21 6 0.00 -0.05 0.00 0.01 0.00 0.00 -0.01 -0.04 0.00 22 1 -0.19 -0.35 -0.16 0.04 0.03 0.05 0.11 0.21 0.07 23 1 -0.25 -0.39 -0.14 0.02 0.01 0.01 0.15 0.22 0.10 43 44 45 A A A Frequencies -- 1391.4540 1391.4781 1403.8432 Red. masses -- 1.1134 8.0337 1.4469 Frc consts -- 1.2701 9.1648 1.6801 IR Inten -- 2.7044 207.5041 10.4408 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.34 0.22 0.24 -0.02 -0.01 -0.01 2 6 0.00 0.00 0.00 -0.12 0.02 -0.08 0.00 0.00 0.01 3 6 0.00 0.00 0.00 -0.12 -0.02 -0.08 0.00 0.00 0.01 4 6 0.00 0.00 0.00 0.34 -0.22 0.24 -0.02 0.01 -0.01 5 1 -0.03 0.02 0.00 -0.23 0.24 -0.18 0.04 -0.02 0.00 6 1 0.03 0.02 0.00 -0.23 -0.24 -0.18 0.04 0.02 0.00 7 8 0.00 0.00 0.00 -0.28 0.00 -0.19 0.01 0.00 0.01 8 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 10 6 0.01 0.02 0.01 0.00 -0.01 0.01 -0.02 -0.04 0.00 11 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.02 -0.02 12 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.02 -0.02 13 6 -0.01 0.02 -0.01 0.00 0.01 0.01 -0.02 0.04 0.00 14 1 0.02 0.01 0.01 -0.03 -0.01 -0.02 -0.10 -0.04 -0.10 15 1 -0.01 0.04 -0.03 0.00 -0.01 -0.01 -0.01 -0.04 0.00 16 1 0.01 0.04 0.03 0.00 0.01 -0.01 -0.01 0.04 0.00 17 1 -0.02 0.01 -0.01 -0.03 0.01 -0.02 -0.10 0.04 -0.10 18 6 -0.03 -0.05 -0.02 0.02 0.00 0.01 0.08 -0.08 0.06 19 1 0.43 0.24 -0.08 -0.18 -0.07 0.02 -0.48 -0.11 0.02 20 1 0.07 0.25 0.41 -0.03 -0.09 -0.16 -0.11 -0.17 -0.42 21 6 0.03 -0.05 0.02 0.02 0.01 0.01 0.08 0.08 0.06 22 1 -0.07 0.25 -0.41 -0.02 0.07 -0.12 -0.11 0.16 -0.42 23 1 -0.44 0.24 0.08 -0.13 0.05 0.01 -0.48 0.11 0.02 46 47 48 A A A Frequencies -- 1408.1592 1441.3966 1480.0905 Red. masses -- 2.0722 2.3163 5.6596 Frc consts -- 2.4210 2.8353 7.3048 IR Inten -- 1.6090 3.1168 98.2445 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 0.37 0.04 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 -0.37 0.04 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.03 5 1 0.02 -0.01 0.00 0.00 0.01 -0.01 0.43 0.07 0.01 6 1 0.02 0.01 0.00 0.00 0.01 0.01 0.43 -0.07 0.01 7 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 10 6 0.02 0.05 0.01 0.07 0.08 0.04 0.15 -0.06 0.07 11 6 0.00 0.01 0.00 0.01 -0.05 0.04 -0.04 0.14 -0.08 12 6 0.00 -0.01 0.00 -0.01 -0.05 -0.04 -0.04 -0.14 -0.08 13 6 0.02 -0.05 0.01 -0.07 0.08 -0.04 0.15 0.06 0.07 14 1 0.18 0.03 0.15 -0.01 0.07 -0.06 -0.12 -0.01 0.11 15 1 0.00 0.07 -0.03 -0.03 0.24 -0.13 -0.05 0.06 -0.01 16 1 0.00 -0.07 -0.03 0.03 0.24 0.13 -0.05 -0.06 -0.01 17 1 0.18 -0.03 0.15 0.01 0.07 0.06 -0.12 0.01 0.11 18 6 -0.02 0.21 -0.02 0.14 -0.11 0.11 -0.05 0.00 -0.02 19 1 -0.21 -0.37 0.16 -0.26 0.35 -0.10 -0.08 0.10 -0.05 20 1 0.04 -0.34 -0.25 -0.17 0.30 -0.19 -0.13 0.16 -0.09 21 6 -0.02 -0.21 -0.02 -0.14 -0.11 -0.11 -0.05 0.00 -0.02 22 1 0.05 0.34 -0.25 0.17 0.30 0.19 -0.13 -0.16 -0.09 23 1 -0.21 0.37 0.16 0.26 0.35 0.10 -0.08 -0.10 -0.05 49 50 51 A A A Frequencies -- 1544.9655 1672.5743 1695.4117 Red. masses -- 4.5389 9.5417 8.4344 Frc consts -- 6.3832 15.7270 14.2841 IR Inten -- 2.7950 13.5471 18.2365 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.06 0.00 -0.01 -0.33 0.03 0.02 0.00 0.00 3 6 -0.01 -0.06 0.00 -0.01 0.33 0.03 -0.02 0.01 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.01 0.01 0.04 -0.04 -0.05 -0.21 -0.05 -0.01 0.04 6 1 0.01 -0.01 0.04 -0.04 0.05 -0.21 0.05 -0.01 -0.04 7 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 10 6 -0.15 0.01 -0.23 0.12 -0.13 0.17 0.21 -0.13 0.34 11 6 0.05 0.24 0.11 -0.07 0.43 -0.17 -0.14 0.19 -0.31 12 6 0.05 -0.24 0.11 -0.07 -0.43 -0.17 0.14 0.19 0.31 13 6 -0.15 -0.01 -0.23 0.12 0.13 0.17 -0.21 -0.13 -0.34 14 1 0.19 0.05 0.34 0.04 -0.10 0.12 -0.11 -0.15 -0.08 15 1 0.13 -0.15 0.32 -0.02 0.02 0.06 -0.04 -0.30 0.00 16 1 0.13 0.15 0.32 -0.02 -0.02 0.06 0.04 -0.30 0.00 17 1 0.19 -0.05 0.34 0.04 0.10 0.12 0.11 -0.15 0.08 18 6 0.06 -0.03 0.06 -0.03 -0.01 -0.01 0.07 -0.01 0.06 19 1 0.10 -0.13 0.07 -0.10 0.08 -0.03 0.14 -0.05 0.04 20 1 0.05 -0.09 0.01 -0.07 0.09 -0.06 0.03 -0.01 0.04 21 6 0.06 0.03 0.06 -0.03 0.01 -0.01 -0.07 -0.01 -0.06 22 1 0.05 0.09 0.01 -0.07 -0.09 -0.06 -0.03 -0.01 -0.04 23 1 0.10 0.13 0.07 -0.10 -0.08 -0.03 -0.14 -0.05 -0.04 52 53 54 A A A Frequencies -- 2099.3291 2175.7555 2985.4753 Red. masses -- 13.1577 12.8775 1.0862 Frc consts -- 34.1658 35.9170 5.7040 IR Inten -- 616.7304 199.7724 0.5068 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 0.49 -0.17 -0.24 0.53 -0.15 0.00 0.00 0.00 2 6 0.03 -0.04 0.03 0.06 0.01 0.04 0.00 0.00 0.00 3 6 -0.03 -0.04 -0.03 0.06 -0.01 0.04 0.00 0.00 0.00 4 6 0.27 0.49 0.17 -0.24 -0.53 -0.15 0.00 0.00 0.00 5 1 0.00 0.02 -0.03 0.02 0.07 0.03 0.00 0.00 0.00 6 1 0.00 0.02 0.03 0.02 -0.07 0.03 0.00 0.00 0.00 7 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 8 8 0.15 -0.34 0.10 0.14 -0.31 0.09 0.00 0.00 0.00 9 8 -0.15 -0.34 -0.10 0.14 0.31 0.09 0.00 0.00 0.00 10 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 15 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 20 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 0.19 -0.20 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 22 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 0.19 0.20 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 55 56 57 A A A Frequencies -- 3007.9947 3078.2619 3079.1579 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8246 5.8563 5.8766 IR Inten -- 11.2859 6.3436 2.0306 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 0.04 0.00 -0.05 -0.02 -0.02 -0.03 0.02 0.03 0.03 19 1 0.00 0.14 0.36 -0.04 0.19 0.55 0.04 -0.18 -0.53 20 1 -0.51 -0.20 0.21 0.34 0.12 -0.17 -0.36 -0.13 0.17 21 6 0.04 0.00 -0.05 -0.02 0.02 -0.03 -0.02 0.03 -0.03 22 1 -0.51 0.20 0.21 0.34 -0.12 -0.17 0.36 -0.13 -0.18 23 1 0.00 -0.14 0.36 -0.04 -0.19 0.55 -0.04 -0.19 0.54 58 59 60 A A A Frequencies -- 3164.4710 3165.4373 3179.4934 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4200 IR Inten -- 49.6443 10.5176 46.0851 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 6 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.05 0.01 -0.01 -0.05 0.01 0.00 -0.01 0.00 11 6 0.01 0.01 0.01 0.01 0.00 0.01 -0.02 -0.03 -0.04 12 6 -0.01 0.01 -0.01 0.01 0.00 0.01 0.02 -0.03 0.04 13 6 0.01 -0.05 -0.01 -0.01 0.05 0.01 0.00 -0.01 0.00 14 1 0.09 0.67 -0.07 0.09 0.67 -0.07 0.02 0.16 -0.02 15 1 -0.07 -0.08 -0.12 -0.08 -0.10 -0.14 0.31 0.35 0.51 16 1 0.07 -0.08 0.12 -0.08 0.10 -0.14 -0.31 0.35 -0.51 17 1 -0.10 0.68 0.07 0.09 -0.67 -0.07 -0.02 0.16 0.02 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8652 3220.1751 3226.9872 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5155 6.6018 6.6719 IR Inten -- 73.8674 52.8129 86.2657 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 3 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.02 0.02 0.27 0.42 0.50 0.27 0.42 0.50 6 1 0.01 -0.02 0.02 -0.28 0.42 -0.50 0.27 -0.42 0.50 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 15 1 0.30 0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 -0.02 16 1 0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 0.01 -0.02 17 1 0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 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 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.844142102.758752772.06275 X 0.99984 0.00000 0.01764 Y 0.00000 1.00000 0.00000 Z -0.01764 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04119 0.03125 Rotational constants (GHZ): 1.25780 0.85827 0.65105 1 imaginary frequencies ignored. Zero-point vibrational energy 485715.0 (Joules/Mol) 116.08867 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.94 160.81 163.52 239.46 270.76 (Kelvin) 319.11 347.44 489.72 564.43 643.91 708.41 790.81 839.09 864.10 975.30 1004.73 1053.56 1112.71 1151.56 1153.68 1265.71 1288.88 1401.36 1411.08 1414.17 1431.80 1523.19 1525.71 1541.44 1574.15 1582.01 1582.22 1676.85 1684.45 1700.64 1728.74 1732.42 1739.29 1784.67 1879.90 1921.74 2001.99 2002.02 2019.81 2026.02 2073.85 2129.52 2222.86 2406.46 2439.32 3020.46 3130.42 4295.43 4327.83 4428.93 4430.22 4552.96 4554.35 4574.58 4589.50 4633.11 4642.91 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195187 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148858 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144627 Sum of electronic and thermal Free Energies= 0.097353 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.445 99.496 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.483 27.555 Vibration 1 0.597 1.972 4.376 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.475 Vibration 5 0.633 1.856 2.246 Vibration 6 0.648 1.808 1.944 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.210 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.339118D-68 -68.469649 -157.657193 Total V=0 0.420568D+17 16.623836 38.277798 Vib (Bot) 0.350744D-82 -82.455010 -189.859676 Vib (Bot) 1 0.330228D+01 0.518814 1.194614 Vib (Bot) 2 0.183176D+01 0.262868 0.605277 Vib (Bot) 3 0.180071D+01 0.255445 0.588183 Vib (Bot) 4 0.121227D+01 0.083598 0.192491 Vib (Bot) 5 0.106420D+01 0.027023 0.062223 Vib (Bot) 6 0.891168D+00 -0.050041 -0.115223 Vib (Bot) 7 0.811432D+00 -0.090748 -0.208954 Vib (Bot) 8 0.545408D+00 -0.263279 -0.606222 Vib (Bot) 9 0.456882D+00 -0.340196 -0.783329 Vib (Bot) 10 0.383943D+00 -0.415733 -0.957261 Vib (Bot) 11 0.336053D+00 -0.473592 -1.090487 Vib (Bot) 12 0.285614D+00 -0.544220 -1.253113 Vib (Bot) 13 0.260448D+00 -0.584279 -1.345351 Vib (Bot) 14 0.248478D+00 -0.604713 -1.392402 Vib (V=0) 0.434986D+03 2.638476 6.075315 Vib (V=0) 1 0.383992D+01 0.584322 1.345452 Vib (V=0) 2 0.239877D+01 0.379989 0.874957 Vib (V=0) 3 0.236884D+01 0.374536 0.862401 Vib (V=0) 4 0.181133D+01 0.257998 0.594062 Vib (V=0) 5 0.167581D+01 0.224224 0.516294 Vib (V=0) 6 0.152185D+01 0.182372 0.419928 Vib (V=0) 7 0.145311D+01 0.162299 0.373707 Vib (V=0) 8 0.123991D+01 0.093391 0.215040 Vib (V=0) 9 0.117730D+01 0.070889 0.163228 Vib (V=0) 10 0.113041D+01 0.053235 0.122577 Vib (V=0) 11 0.110244D+01 0.042354 0.097524 Vib (V=0) 12 0.107583D+01 0.031742 0.073089 Vib (V=0) 13 0.106377D+01 0.026847 0.061816 Vib (V=0) 14 0.105834D+01 0.024624 0.056700 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103525D+07 6.015045 13.850153 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025041 -0.000004203 0.000015344 2 6 -0.000014680 -0.000039281 -0.000006504 3 6 -0.000016822 0.000038182 -0.000006233 4 6 0.000025691 0.000006120 0.000016246 5 1 -0.000002397 0.000001360 -0.000000435 6 1 -0.000002099 -0.000002276 -0.000000349 7 8 -0.000007685 -0.000001335 -0.000003293 8 8 0.000002246 0.000014622 -0.000007339 9 8 0.000001942 -0.000013840 -0.000007197 10 6 -0.000005918 0.000000874 -0.000044456 11 6 -0.000002172 -0.000003035 0.000029491 12 6 -0.000003148 0.000002622 0.000027509 13 6 -0.000006387 0.000000409 -0.000043245 14 1 -0.000003489 0.000003094 0.000004904 15 1 0.000000957 -0.000001078 -0.000000534 16 1 0.000000566 0.000000751 -0.000000729 17 1 -0.000003643 -0.000002477 0.000004948 18 6 0.000000953 0.000028379 -0.000002052 19 1 -0.000000043 0.000008111 0.000016815 20 1 0.000005243 0.000003996 -0.000003185 21 6 0.000000670 -0.000029969 -0.000001978 22 1 0.000005247 -0.000004240 -0.000002836 23 1 -0.000000073 -0.000006787 0.000015108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044456 RMS 0.000014319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020953 RMS 0.000003320 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 --- -0.02690 0.00033 0.00115 0.00256 0.00305 Eigenvalues --- 0.00357 0.00483 0.00493 0.00666 0.00694 Eigenvalues --- 0.00758 0.00928 0.00937 0.00997 0.01091 Eigenvalues --- 0.01142 0.01377 0.01434 0.01498 0.01554 Eigenvalues --- 0.01568 0.01999 0.02030 0.02128 0.02250 Eigenvalues --- 0.02871 0.02974 0.03311 0.03598 0.03709 Eigenvalues --- 0.04399 0.04516 0.05442 0.05636 0.06248 Eigenvalues --- 0.06343 0.07301 0.07847 0.08054 0.11602 Eigenvalues --- 0.14629 0.16640 0.17229 0.21910 0.21929 Eigenvalues --- 0.24512 0.25417 0.25440 0.26937 0.27679 Eigenvalues --- 0.28831 0.32058 0.32671 0.33425 0.33627 Eigenvalues --- 0.34884 0.35253 0.37851 0.38296 0.45958 Eigenvalues --- 0.62040 1.16464 1.17518 Eigenvectors required to have negative eigenvalues: R8 R14 R9 R16 R21 1 0.31093 0.31092 0.20575 0.20575 0.17507 R4 R22 R24 D167 D144 1 0.17506 0.13979 0.13978 0.12056 -0.12056 Angle between quadratic step and forces= 73.43 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014460 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81419 0.00001 0.00000 0.00004 0.00004 2.81424 R2 2.66258 0.00000 0.00000 -0.00003 -0.00003 2.66255 R3 2.30655 -0.00001 0.00000 -0.00001 -0.00001 2.30654 R4 5.34897 0.00001 0.00000 0.00085 0.00085 5.34982 R5 2.66162 0.00001 0.00000 0.00004 0.00004 2.66166 R6 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R7 5.11407 0.00001 0.00000 0.00030 0.00030 5.11437 R8 4.08612 0.00000 0.00000 0.00020 0.00020 4.08632 R9 4.83897 0.00000 0.00000 0.00028 0.00028 4.83925 R10 5.15477 0.00000 0.00000 0.00008 0.00008 5.15485 R11 5.14257 0.00000 0.00000 -0.00010 -0.00010 5.14247 R12 2.81419 0.00001 0.00000 0.00005 0.00005 2.81424 R13 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R14 4.08615 0.00000 0.00000 0.00017 0.00017 4.08632 R15 5.11407 0.00001 0.00000 0.00031 0.00031 5.11437 R16 4.83900 0.00000 0.00000 0.00025 0.00025 4.83925 R17 5.15478 0.00000 0.00000 0.00007 0.00007 5.15485 R18 5.14245 0.00000 0.00000 0.00003 0.00003 5.14247 R19 2.66258 0.00000 0.00000 -0.00003 -0.00003 2.66255 R20 2.30655 -0.00001 0.00000 -0.00001 -0.00001 2.30654 R21 5.34912 0.00001 0.00000 0.00070 0.00070 5.34982 R22 4.53418 0.00000 0.00000 -0.00018 -0.00018 4.53400 R23 5.03785 0.00000 0.00000 -0.00029 -0.00029 5.03756 R24 4.53417 0.00000 0.00000 -0.00017 -0.00017 4.53400 R25 5.03790 0.00000 0.00000 -0.00034 -0.00034 5.03756 R26 2.63247 0.00001 0.00000 0.00002 0.00002 2.63249 R27 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R28 2.81672 0.00000 0.00000 -0.00002 -0.00002 2.81670 R29 2.64037 -0.00001 0.00000 0.00003 0.00003 2.64040 R30 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R31 2.63247 0.00001 0.00000 0.00001 0.00001 2.63249 R32 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R33 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R34 2.81672 0.00000 0.00000 -0.00002 -0.00002 2.81670 R35 2.12113 -0.00001 0.00000 -0.00004 -0.00004 2.12108 R36 2.12806 -0.00001 0.00000 -0.00001 -0.00001 2.12805 R37 2.87810 -0.00002 0.00000 -0.00011 -0.00011 2.87799 R38 2.12806 -0.00001 0.00000 -0.00001 -0.00001 2.12805 R39 2.12112 -0.00001 0.00000 -0.00004 -0.00004 2.12108 A1 1.90271 0.00000 0.00000 0.00001 0.00001 1.90272 A2 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A3 2.02841 0.00000 0.00000 -0.00002 -0.00002 2.02839 A4 2.06856 0.00000 0.00000 -0.00001 -0.00001 2.06855 A5 1.84577 0.00000 0.00000 0.00025 0.00025 1.84602 A6 1.86749 0.00000 0.00000 -0.00002 -0.00002 1.86748 A7 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A8 1.42387 0.00000 0.00000 0.00033 0.00033 1.42419 A9 1.56817 0.00000 0.00000 0.00028 0.00028 1.56844 A10 2.31835 0.00000 0.00000 0.00030 0.00030 2.31865 A11 2.54919 0.00000 0.00000 0.00025 0.00025 2.54945 A12 2.20171 0.00000 0.00000 0.00000 0.00000 2.20170 A13 1.56871 0.00000 0.00000 0.00000 0.00000 1.56872 A14 1.87761 0.00000 0.00000 -0.00004 -0.00004 1.87757 A15 2.31792 0.00000 0.00000 -0.00007 -0.00007 2.31785 A16 1.59183 0.00000 0.00000 -0.00005 -0.00005 1.59178 A17 1.73331 0.00000 0.00000 -0.00007 -0.00007 1.73324 A18 2.08104 0.00000 0.00000 -0.00022 -0.00022 2.08082 A19 1.28983 0.00000 0.00000 -0.00015 -0.00015 1.28968 A20 0.91704 0.00000 0.00000 -0.00015 -0.00015 0.91689 A21 0.84582 0.00000 0.00000 -0.00006 -0.00006 0.84576 A22 0.95476 0.00000 0.00000 -0.00004 -0.00004 0.95472 A23 1.34998 0.00000 0.00000 -0.00005 -0.00005 1.34993 A24 0.88527 0.00000 0.00000 -0.00001 -0.00001 0.88525 A25 0.86070 0.00000 0.00000 -0.00003 -0.00003 0.86067 A26 0.98267 0.00000 0.00000 -0.00001 -0.00001 0.98266 A27 1.86749 0.00000 0.00000 -0.00001 -0.00001 1.86748 A28 2.20172 0.00000 0.00000 -0.00001 -0.00001 2.20170 A29 1.87758 0.00000 0.00000 0.00000 0.00000 1.87757 A30 1.56872 0.00000 0.00000 0.00000 0.00000 1.56872 A31 2.31788 0.00000 0.00000 -0.00003 -0.00003 2.31785 A32 1.59176 0.00000 0.00000 0.00002 0.00002 1.59178 A33 1.73320 0.00000 0.00000 0.00004 0.00004 1.73324 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1.84602 A53 1.88432 0.00000 0.00000 0.00001 0.00001 1.88433 A54 0.87522 0.00000 0.00000 -0.00007 -0.00007 0.87515 A55 1.36761 0.00000 0.00000 0.00018 0.00018 1.36779 A56 1.49506 0.00000 0.00000 0.00002 0.00002 1.49508 A57 2.19739 0.00000 0.00000 -0.00012 -0.00012 2.19727 A58 2.15908 0.00000 0.00000 0.00009 0.00009 2.15917 A59 1.42416 0.00000 0.00000 0.00009 0.00009 1.42425 A60 2.09395 0.00000 0.00000 -0.00003 -0.00003 2.09392 A61 2.09305 0.00000 0.00000 -0.00003 -0.00003 2.09302 A62 2.02906 0.00000 0.00000 0.00001 0.00001 2.02907 A63 1.57287 0.00000 0.00000 0.00000 0.00000 1.57287 A64 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A65 2.06328 0.00000 0.00000 -0.00002 -0.00002 2.06326 A66 2.10714 0.00000 0.00000 0.00002 0.00002 2.10716 A67 2.10013 0.00000 0.00000 -0.00001 -0.00001 2.10013 A68 1.57288 0.00000 0.00000 0.00000 0.00000 1.57287 A69 2.07221 0.00000 0.00000 0.00000 0.00000 2.07220 A70 2.06328 0.00000 0.00000 -0.00001 -0.00001 2.06326 A71 2.10013 0.00000 0.00000 -0.00001 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Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001021 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-2.286561D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4892 -DE/DX = 0.0 ! ! R2 R(1,7) 1.409 -DE/DX = 0.0 ! ! R3 R(1,8) 1.2206 -DE/DX = 0.0 ! ! R4 R(1,13) 2.8306 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4085 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0929 -DE/DX = 0.0 ! ! R7 R(2,12) 2.7063 -DE/DX = 0.0 ! ! R8 R(2,13) 2.1623 -DE/DX = 0.0 ! ! R9 R(2,17) 2.5607 -DE/DX = 0.0 ! ! R10 R(2,18) 2.7278 -DE/DX = 0.0 ! ! R11 R(2,19) 2.7213 -DE/DX = 0.0 ! ! R12 R(3,4) 1.4892 -DE/DX = 0.0 ! ! R13 R(3,6) 1.0929 -DE/DX = 0.0 ! ! R14 R(3,10) 2.1623 -DE/DX = 0.0 ! ! R15 R(3,11) 2.7062 -DE/DX = 0.0 ! ! R16 R(3,14) 2.5607 -DE/DX = 0.0 ! ! R17 R(3,21) 2.7278 -DE/DX = 0.0 ! ! R18 R(3,23) 2.7213 -DE/DX = 0.0 ! ! R19 R(4,7) 1.409 -DE/DX = 0.0 ! ! R20 R(4,9) 1.2206 -DE/DX = 0.0 ! ! R21 R(4,10) 2.8306 -DE/DX = 0.0 ! ! R22 R(5,13) 2.3994 -DE/DX = 0.0 ! ! R23 R(5,18) 2.6659 -DE/DX = 0.0 ! ! R24 R(6,10) 2.3994 -DE/DX = 0.0 ! ! R25 R(6,21) 2.6659 -DE/DX = 0.0 ! ! R26 R(10,11) 1.393 -DE/DX = 0.0 ! ! R27 R(10,14) 1.1024 -DE/DX = 0.0 ! ! R28 R(10,21) 1.4905 -DE/DX = 0.0 ! ! R29 R(11,12) 1.3972 -DE/DX = 0.0 ! ! R30 R(11,15) 1.1006 -DE/DX = 0.0 ! ! R31 R(12,13) 1.393 -DE/DX = 0.0 ! ! R32 R(12,16) 1.1006 -DE/DX = 0.0 ! ! R33 R(13,17) 1.1024 -DE/DX = 0.0 ! ! R34 R(13,18) 1.4905 -DE/DX = 0.0 ! ! R35 R(18,19) 1.1225 -DE/DX = 0.0 ! ! R36 R(18,20) 1.1261 -DE/DX = 0.0 ! ! R37 R(18,21) 1.523 -DE/DX = 0.0 ! ! R38 R(21,22) 1.1261 -DE/DX = 0.0 ! ! R39 R(21,23) 1.1225 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.0172 -DE/DX = 0.0 ! ! A2 A(2,1,8) 134.7613 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.2193 -DE/DX = 0.0 ! ! A4 A(7,1,13) 118.5196 -DE/DX = 0.0 ! ! A5 A(8,1,13) 105.7549 -DE/DX = 0.0 ! ! A6 A(1,2,3) 106.9996 -DE/DX = 0.0 ! ! A7 A(1,2,5) 120.5095 -DE/DX = 0.0 ! ! A8 A(1,2,12) 81.5815 -DE/DX = 0.0 ! ! A9 A(1,2,17) 89.8493 -DE/DX = 0.0 ! ! A10 A(1,2,18) 132.8319 -DE/DX = 0.0 ! ! A11 A(1,2,19) 146.058 -DE/DX = 0.0 ! ! A12 A(3,2,5) 126.1485 -DE/DX = 0.0 ! ! A13 A(3,2,12) 89.8807 -DE/DX = 0.0 ! ! A14 A(3,2,13) 107.5792 -DE/DX = 0.0 ! ! A15 A(3,2,17) 132.8071 -DE/DX = 0.0 ! ! A16 A(3,2,18) 91.2051 -DE/DX = 0.0 ! ! A17 A(3,2,19) 99.3114 -DE/DX = 0.0 ! ! A18 A(5,2,12) 119.235 -DE/DX = 0.0 ! ! A19 A(5,2,17) 73.9018 -DE/DX = 0.0 ! ! A20 A(5,2,19) 52.5428 -DE/DX = 0.0 ! ! A21 A(12,2,17) 48.4618 -DE/DX = 0.0 ! ! A22 A(12,2,18) 54.7037 -DE/DX = 0.0 ! ! A23 A(12,2,19) 77.348 -DE/DX = 0.0 ! ! A24 A(13,2,19) 50.722 -DE/DX = 0.0 ! ! A25 A(17,2,18) 49.3144 -DE/DX = 0.0 ! ! A26 A(17,2,19) 56.3027 -DE/DX = 0.0 ! ! A27 A(2,3,4) 106.9993 -DE/DX = 0.0 ! ! A28 A(2,3,6) 126.1492 -DE/DX = 0.0 ! ! A29 A(2,3,10) 107.5772 -DE/DX = 0.0 ! ! A30 A(2,3,11) 89.8812 -DE/DX = 0.0 ! ! A31 A(2,3,14) 132.805 -DE/DX = 0.0 ! ! A32 A(2,3,21) 91.2012 -DE/DX = 0.0 ! ! A33 A(2,3,23) 99.3052 -DE/DX = 0.0 ! ! A34 A(4,3,6) 120.5091 -DE/DX = 0.0 ! ! A35 A(4,3,11) 81.5826 -DE/DX = 0.0 ! ! A36 A(4,3,14) 89.8544 -DE/DX = 0.0 ! ! A37 A(4,3,21) 132.835 -DE/DX = 0.0 ! ! A38 A(4,3,23) 146.0644 -DE/DX = 0.0 ! ! A39 A(6,3,11) 119.2335 -DE/DX = 0.0 ! ! A40 A(6,3,14) 73.8989 -DE/DX = 0.0 ! ! A41 A(6,3,23) 52.545 -DE/DX = 0.0 ! ! A42 A(10,3,23) 50.7229 -DE/DX = 0.0 ! ! A43 A(11,3,14) 48.4616 -DE/DX = 0.0 ! ! A44 A(11,3,21) 54.7038 -DE/DX = 0.0 ! ! A45 A(11,3,23) 77.3487 -DE/DX = 0.0 ! ! A46 A(14,3,21) 49.3141 -DE/DX = 0.0 ! ! A47 A(14,3,23) 56.3039 -DE/DX = 0.0 ! ! A48 A(3,4,7) 109.0175 -DE/DX = 0.0 ! ! A49 A(3,4,9) 134.7614 -DE/DX = 0.0 ! ! A50 A(7,4,9) 116.219 -DE/DX = 0.0 ! ! A51 A(7,4,10) 118.5194 -DE/DX = 0.0 ! ! A52 A(9,4,10) 105.7571 -DE/DX = 0.0 ! ! A53 A(1,7,4) 107.9636 -DE/DX = 0.0 ! ! A54 A(4,10,6) 50.1465 -DE/DX = 0.0 ! ! A55 A(4,10,11) 78.3581 -DE/DX = 0.0 ! ! A56 A(4,10,14) 85.6605 -DE/DX = 0.0 ! ! A57 A(4,10,21) 125.901 -DE/DX = 0.0 ! ! A58 A(6,10,11) 123.706 -DE/DX = 0.0 ! ! A59 A(6,10,14) 81.5985 -DE/DX = 0.0 ! ! A60 A(11,10,14) 119.9742 -DE/DX = 0.0 ! ! A61 A(11,10,21) 119.923 -DE/DX = 0.0 ! ! A62 A(14,10,21) 116.2565 -DE/DX = 0.0 ! ! A63 A(3,11,12) 90.1189 -DE/DX = 0.0 ! ! A64 A(3,11,15) 118.7284 -DE/DX = 0.0 ! ! A65 A(10,11,12) 118.2173 -DE/DX = 0.0 ! ! A66 A(10,11,15) 120.7305 -DE/DX = 0.0 ! ! A67 A(12,11,15) 120.3287 -DE/DX = 0.0 ! ! A68 A(2,12,11) 90.1191 -DE/DX = 0.0 ! ! A69 A(2,12,16) 118.7288 -DE/DX = 0.0 ! ! A70 A(11,12,13) 118.217 -DE/DX = 0.0 ! ! A71 A(11,12,16) 120.3287 -DE/DX = 0.0 ! ! A72 A(13,12,16) 120.7309 -DE/DX = 0.0 ! ! A73 A(1,13,5) 50.1477 -DE/DX = 0.0 ! ! A74 A(1,13,12) 78.36 -DE/DX = 0.0 ! ! A75 A(1,13,17) 85.6576 -DE/DX = 0.0 ! ! A76 A(1,13,18) 125.9029 -DE/DX = 0.0 ! ! A77 A(5,13,12) 123.7069 -DE/DX = 0.0 ! ! A78 A(5,13,17) 81.6003 -DE/DX = 0.0 ! ! A79 A(12,13,17) 119.9743 -DE/DX = 0.0 ! ! A80 A(12,13,18) 119.9222 -DE/DX = 0.0 ! ! A81 A(17,13,18) 116.2569 -DE/DX = 0.0 ! ! A82 A(2,18,20) 158.1029 -DE/DX = 0.0 ! ! A83 A(2,18,21) 88.7952 -DE/DX = 0.0 ! ! A84 A(5,18,19) 55.5612 -DE/DX = 0.0 ! ! A85 A(5,18,20) 147.6563 -DE/DX = 0.0 ! ! A86 A(5,18,21) 102.7266 -DE/DX = 0.0 ! ! A87 A(13,18,19) 110.083 -DE/DX = 0.0 ! ! A88 A(13,18,20) 107.4561 -DE/DX = 0.0 ! ! A89 A(13,18,21) 113.5586 -DE/DX = 0.0 ! ! A90 A(19,18,20) 106.4394 -DE/DX = 0.0 ! ! A91 A(19,18,21) 109.9451 -DE/DX = 0.0 ! ! A92 A(20,18,21) 109.0781 -DE/DX = 0.0 ! ! A93 A(3,21,18) 88.7985 -DE/DX = 0.0 ! ! A94 A(3,21,22) 158.1018 -DE/DX = 0.0 ! ! A95 A(6,21,18) 102.7321 -DE/DX = 0.0 ! ! A96 A(6,21,22) 147.6504 -DE/DX = 0.0 ! ! A97 A(6,21,23) 55.5587 -DE/DX = 0.0 ! ! A98 A(10,21,18) 113.5587 -DE/DX = 0.0 ! ! A99 A(10,21,22) 107.4564 -DE/DX = 0.0 ! ! A100 A(10,21,23) 110.0829 -DE/DX = 0.0 ! ! A101 A(18,21,22) 109.0783 -DE/DX = 0.0 ! ! A102 A(18,21,23) 109.9447 -DE/DX = 0.0 ! ! A103 A(22,21,23) 106.4394 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 0.3186 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) 153.9703 -DE/DX = 0.0 ! ! D3 D(7,1,2,12) -86.9619 -DE/DX = 0.0 ! ! D4 D(7,1,2,17) -134.8982 -DE/DX = 0.0 ! ! D5 D(7,1,2,18) -107.9461 -DE/DX = 0.0 ! ! D6 D(7,1,2,19) -138.9049 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) -179.1098 -DE/DX = 0.0 ! ! D8 D(8,1,2,5) -25.4581 -DE/DX = 0.0 ! ! D9 D(8,1,2,12) 93.6097 -DE/DX = 0.0 ! ! D10 D(8,1,2,17) 45.6733 -DE/DX = 0.0 ! ! D11 D(8,1,2,18) 72.6255 -DE/DX = 0.0 ! ! D12 D(8,1,2,19) 41.6667 -DE/DX = 0.0 ! ! D13 D(2,1,7,4) -0.518 -DE/DX = 0.0 ! ! D14 D(8,1,7,4) 179.0296 -DE/DX = 0.0 ! ! D15 D(13,1,7,4) -53.2306 -DE/DX = 0.0 ! ! D16 D(7,1,13,5) 121.6234 -DE/DX = 0.0 ! ! D17 D(7,1,13,12) -33.8812 -DE/DX = 0.0 ! ! D18 D(7,1,13,17) -155.6985 -DE/DX = 0.0 ! ! D19 D(7,1,13,18) 84.7794 -DE/DX = 0.0 ! ! D20 D(8,1,13,5) -105.8637 -DE/DX = 0.0 ! ! D21 D(8,1,13,12) 98.6317 -DE/DX = 0.0 ! ! D22 D(8,1,13,17) -23.1856 -DE/DX = 0.0 ! ! D23 D(8,1,13,18) -142.7078 -DE/DX = 0.0 ! ! D24 D(1,2,3,4) -0.0001 -DE/DX = 0.0 ! ! D25 D(1,2,3,6) 151.7356 -DE/DX = 0.0 ! ! D26 D(1,2,3,10) -106.7067 -DE/DX = 0.0 ! ! D27 D(1,2,3,11) -81.1584 -DE/DX = 0.0 ! ! D28 D(1,2,3,14) -106.232 -DE/DX = 0.0 ! ! D29 D(1,2,3,21) -135.8502 -DE/DX = 0.0 ! ! D30 D(1,2,3,23) -158.3156 -DE/DX = 0.0 ! ! D31 D(5,2,3,4) -151.736 -DE/DX = 0.0 ! ! D32 D(5,2,3,6) -0.0002 -DE/DX = 0.0 ! ! D33 D(5,2,3,10) 101.5574 -DE/DX = 0.0 ! ! D34 D(5,2,3,11) 127.1057 -DE/DX = 0.0 ! ! D35 D(5,2,3,14) 102.0322 -DE/DX = 0.0 ! ! D36 D(5,2,3,21) 72.414 -DE/DX = 0.0 ! ! D37 D(5,2,3,23) 49.9486 -DE/DX = 0.0 ! ! D38 D(12,2,3,4) 81.1568 -DE/DX = 0.0 ! ! D39 D(12,2,3,6) -127.1074 -DE/DX = 0.0 ! ! D40 D(12,2,3,10) -25.5498 -DE/DX = 0.0 ! ! D41 D(12,2,3,11) -0.0015 -DE/DX = 0.0 ! ! D42 D(12,2,3,14) -25.075 -DE/DX = 0.0 ! ! D43 D(12,2,3,21) -54.6932 -DE/DX = 0.0 ! ! D44 D(12,2,3,23) -77.1586 -DE/DX = 0.0 ! ! D45 D(13,2,3,4) 106.7034 -DE/DX = 0.0 ! ! D46 D(13,2,3,6) -101.5608 -DE/DX = 0.0 ! ! D47 D(13,2,3,10) -0.0032 -DE/DX = 0.0 ! ! D48 D(13,2,3,11) 25.5452 -DE/DX = 0.0 ! ! D49 D(13,2,3,14) 0.4716 -DE/DX = 0.0 ! ! D50 D(13,2,3,21) -29.1466 -DE/DX = 0.0 ! ! D51 D(13,2,3,23) -51.612 -DE/DX = 0.0 ! ! D52 D(17,2,3,4) 106.2256 -DE/DX = 0.0 ! ! D53 D(17,2,3,6) -102.0386 -DE/DX = 0.0 ! ! D54 D(17,2,3,10) -0.481 -DE/DX = 0.0 ! ! D55 D(17,2,3,11) 25.0673 -DE/DX = 0.0 ! ! D56 D(17,2,3,14) -0.0062 -DE/DX = 0.0 ! ! D57 D(17,2,3,21) -29.6244 -DE/DX = 0.0 ! ! D58 D(17,2,3,23) -52.0898 -DE/DX = 0.0 ! ! D59 D(18,2,3,4) 135.8483 -DE/DX = 0.0 ! ! D60 D(18,2,3,6) -72.4159 -DE/DX = 0.0 ! ! D61 D(18,2,3,10) 29.1417 -DE/DX = 0.0 ! ! D62 D(18,2,3,11) 54.69 -DE/DX = 0.0 ! ! D63 D(18,2,3,14) 29.6165 -DE/DX = 0.0 ! ! D64 D(18,2,3,21) -0.0017 -DE/DX = 0.0 ! ! D65 D(18,2,3,23) -22.4671 -DE/DX = 0.0 ! ! D66 D(19,2,3,4) 158.3129 -DE/DX = 0.0 ! ! D67 D(19,2,3,6) -49.9513 -DE/DX = 0.0 ! ! D68 D(19,2,3,10) 51.6063 -DE/DX = 0.0 ! ! D69 D(19,2,3,11) 77.1546 -DE/DX = 0.0 ! ! D70 D(19,2,3,14) 52.0811 -DE/DX = 0.0 ! ! D71 D(19,2,3,21) 22.4629 -DE/DX = 0.0 ! ! D72 D(19,2,3,23) -0.0026 -DE/DX = 0.0 ! ! D73 D(1,2,12,11) 107.2118 -DE/DX = 0.0 ! ! D74 D(1,2,12,16) -18.0268 -DE/DX = 0.0 ! ! D75 D(3,2,12,11) 0.0029 -DE/DX = 0.0 ! ! D76 D(3,2,12,16) -125.2358 -DE/DX = 0.0 ! ! D77 D(5,2,12,11) -132.4374 -DE/DX = 0.0 ! ! D78 D(5,2,12,16) 102.3239 -DE/DX = 0.0 ! ! D79 D(17,2,12,11) -155.4595 -DE/DX = 0.0 ! ! D80 D(17,2,12,16) 79.3018 -DE/DX = 0.0 ! ! D81 D(18,2,12,11) -91.5582 -DE/DX = 0.0 ! ! D82 D(18,2,12,16) 143.2032 -DE/DX = 0.0 ! ! D83 D(19,2,12,11) -99.5696 -DE/DX = 0.0 ! ! D84 D(19,2,12,16) 135.1918 -DE/DX = 0.0 ! ! D85 D(1,2,18,20) -30.7903 -DE/DX = 0.0 ! ! D86 D(1,2,18,21) 114.7277 -DE/DX = 0.0 ! ! D87 D(3,2,18,20) -145.515 -DE/DX = 0.0 ! ! D88 D(3,2,18,21) 0.003 -DE/DX = 0.0 ! ! D89 D(12,2,18,20) -56.5145 -DE/DX = 0.0 ! ! D90 D(12,2,18,21) 89.0036 -DE/DX = 0.0 ! ! D91 D(17,2,18,20) 5.916 -DE/DX = 0.0 ! ! D92 D(17,2,18,21) 151.434 -DE/DX = 0.0 ! ! D93 D(2,3,4,7) -0.3184 -DE/DX = 0.0 ! ! D94 D(2,3,4,9) 179.1094 -DE/DX = 0.0 ! ! D95 D(6,3,4,7) -153.9704 -DE/DX = 0.0 ! ! D96 D(6,3,4,9) 25.4574 -DE/DX = 0.0 ! ! D97 D(11,3,4,7) 86.963 -DE/DX = 0.0 ! ! D98 D(11,3,4,9) -93.6093 -DE/DX = 0.0 ! ! D99 D(14,3,4,7) 134.8983 -DE/DX = 0.0 ! ! D100 D(14,3,4,9) -45.674 -DE/DX = 0.0 ! ! D101 D(21,3,4,7) 107.9421 -DE/DX = 0.0 ! ! D102 D(21,3,4,9) -72.6301 -DE/DX = 0.0 ! ! D103 D(23,3,4,7) 138.9012 -DE/DX = 0.0 ! ! D104 D(23,3,4,9) -41.671 -DE/DX = 0.0 ! ! D105 D(2,3,11,12) 0.0029 -DE/DX = 0.0 ! ! D106 D(2,3,11,15) 125.2414 -DE/DX = 0.0 ! ! D107 D(4,3,11,12) -107.2058 -DE/DX = 0.0 ! ! D108 D(4,3,11,15) 18.0327 -DE/DX = 0.0 ! ! D109 D(6,3,11,12) 132.4435 -DE/DX = 0.0 ! ! D110 D(6,3,11,15) -102.318 -DE/DX = 0.0 ! ! D111 D(14,3,11,12) 155.4597 -DE/DX = 0.0 ! ! D112 D(14,3,11,15) -79.3018 -DE/DX = 0.0 ! ! D113 D(21,3,11,12) 91.5588 -DE/DX = 0.0 ! ! D114 D(21,3,11,15) -143.2027 -DE/DX = 0.0 ! ! D115 D(23,3,11,12) 99.5688 -DE/DX = 0.0 ! ! D116 D(23,3,11,15) -135.1927 -DE/DX = 0.0 ! ! D117 D(2,3,21,18) 0.003 -DE/DX = 0.0 ! ! D118 D(2,3,21,22) 145.5319 -DE/DX = 0.0 ! ! D119 D(4,3,21,18) -114.7187 -DE/DX = 0.0 ! ! D120 D(4,3,21,22) 30.8102 -DE/DX = 0.0 ! ! D121 D(11,3,21,18) -89.0008 -DE/DX = 0.0 ! ! D122 D(11,3,21,22) 56.528 -DE/DX = 0.0 ! ! D123 D(14,3,21,18) -151.4311 -DE/DX = 0.0 ! ! D124 D(14,3,21,22) -5.9022 -DE/DX = 0.0 ! ! D125 D(3,4,7,1) 0.5179 -DE/DX = 0.0 ! ! D126 D(9,4,7,1) -179.0292 -DE/DX = 0.0 ! ! D127 D(10,4,7,1) 53.2283 -DE/DX = 0.0 ! ! D128 D(7,4,10,6) -121.6238 -DE/DX = 0.0 ! ! D129 D(7,4,10,11) 33.8861 -DE/DX = 0.0 ! ! D130 D(7,4,10,14) 155.703 -DE/DX = 0.0 ! ! D131 D(7,4,10,21) -84.7737 -DE/DX = 0.0 ! ! D132 D(9,4,10,6) 105.8618 -DE/DX = 0.0 ! ! D133 D(9,4,10,11) -98.6283 -DE/DX = 0.0 ! ! D134 D(9,4,10,14) 23.1885 -DE/DX = 0.0 ! ! D135 D(9,4,10,21) 142.7118 -DE/DX = 0.0 ! ! D136 D(2,5,13,18) 115.2544 -DE/DX = 0.0 ! ! D137 D(3,6,10,21) -115.2501 -DE/DX = 0.0 ! ! D138 D(4,10,11,12) -91.228 -DE/DX = 0.0 ! ! D139 D(4,10,11,15) 79.0584 -DE/DX = 0.0 ! ! D140 D(6,10,11,12) -68.7369 -DE/DX = 0.0 ! ! D141 D(6,10,11,15) 101.5495 -DE/DX = 0.0 ! ! D142 D(14,10,11,12) -169.2221 -DE/DX = 0.0 ! ! D143 D(14,10,11,15) 1.0644 -DE/DX = 0.0 ! ! D144 D(21,10,11,12) 33.6759 -DE/DX = 0.0 ! ! D145 D(21,10,11,15) -156.0376 -DE/DX = 0.0 ! ! D146 D(4,10,21,18) 65.2167 -DE/DX = 0.0 ! ! D147 D(4,10,21,22) -174.0588 -DE/DX = 0.0 ! ! D148 D(4,10,21,23) -58.538 -DE/DX = 0.0 ! ! D149 D(11,10,21,18) -32.2076 -DE/DX = 0.0 ! ! D150 D(11,10,21,22) 88.5169 -DE/DX = 0.0 ! ! D151 D(11,10,21,23) -155.9622 -DE/DX = 0.0 ! ! D152 D(14,10,21,18) 169.8679 -DE/DX = 0.0 ! ! D153 D(14,10,21,22) -69.4076 -DE/DX = 0.0 ! ! D154 D(14,10,21,23) 46.1132 -DE/DX = 0.0 ! ! D155 D(3,11,12,2) -0.0015 -DE/DX = 0.0 ! ! D156 D(3,11,12,13) -46.4043 -DE/DX = 0.0 ! ! D157 D(3,11,12,16) 123.9226 -DE/DX = 0.0 ! ! D158 D(10,11,12,2) 46.4019 -DE/DX = 0.0 ! ! D159 D(10,11,12,13) -0.0009 -DE/DX = 0.0 ! ! D160 D(10,11,12,16) 170.326 -DE/DX = 0.0 ! ! D161 D(15,11,12,2) -123.925 -DE/DX = 0.0 ! ! D162 D(15,11,12,13) -170.3278 -DE/DX = 0.0 ! ! D163 D(15,11,12,16) -0.0009 -DE/DX = 0.0 ! ! D164 D(11,12,13,1) 91.2306 -DE/DX = 0.0 ! ! D165 D(11,12,13,5) 68.734 -DE/DX = 0.0 ! ! D166 D(11,12,13,17) 169.2223 -DE/DX = 0.0 ! ! D167 D(11,12,13,18) -33.6766 -DE/DX = 0.0 ! ! D168 D(16,12,13,1) -79.0558 -DE/DX = 0.0 ! ! D169 D(16,12,13,5) -101.5523 -DE/DX = 0.0 ! ! D170 D(16,12,13,17) -1.064 -DE/DX = 0.0 ! ! D171 D(16,12,13,18) 156.037 -DE/DX = 0.0 ! ! D172 D(1,13,18,19) 58.541 -DE/DX = 0.0 ! ! D173 D(1,13,18,20) 174.0618 -DE/DX = 0.0 ! ! D174 D(1,13,18,21) -65.2142 -DE/DX = 0.0 ! ! D175 D(12,13,18,19) 155.9686 -DE/DX = 0.0 ! ! D176 D(12,13,18,20) -88.5106 -DE/DX = 0.0 ! ! D177 D(12,13,18,21) 32.2135 -DE/DX = 0.0 ! ! D178 D(17,13,18,19) -46.1078 -DE/DX = 0.0 ! ! D179 D(17,13,18,20) 69.413 -DE/DX = 0.0 ! ! D180 D(17,13,18,21) -169.863 -DE/DX = 0.0 ! ! D181 D(2,18,21,3) -0.0016 -DE/DX = 0.0 ! ! D182 D(2,18,21,6) 18.8736 -DE/DX = 0.0 ! ! D183 D(2,18,21,10) -47.2881 -DE/DX = 0.0 ! ! D184 D(2,18,21,22) -167.0951 -DE/DX = 0.0 ! ! D185 D(2,18,21,23) 76.5418 -DE/DX = 0.0 ! ! D186 D(5,18,21,3) -18.8784 -DE/DX = 0.0 ! ! D187 D(5,18,21,6) -0.0032 -DE/DX = 0.0 ! ! D188 D(5,18,21,10) -66.1649 -DE/DX = 0.0 ! ! D189 D(5,18,21,22) 174.028 -DE/DX = 0.0 ! ! D190 D(5,18,21,23) 57.665 -DE/DX = 0.0 ! ! D191 D(13,18,21,3) 47.2825 -DE/DX = 0.0 ! ! D192 D(13,18,21,6) 66.1577 -DE/DX = 0.0 ! ! D193 D(13,18,21,10) -0.004 -DE/DX = 0.0 ! ! D194 D(13,18,21,22) -119.811 -DE/DX = 0.0 ! ! D195 D(13,18,21,23) 123.8259 -DE/DX = 0.0 ! ! D196 D(19,18,21,3) -76.5477 -DE/DX = 0.0 ! ! D197 D(19,18,21,6) -57.6725 -DE/DX = 0.0 ! ! D198 D(19,18,21,10) -123.8342 -DE/DX = 0.0 ! ! D199 D(19,18,21,22) 116.3588 -DE/DX = 0.0 ! ! D200 D(19,18,21,23) -0.0043 -DE/DX = 0.0 ! ! D201 D(20,18,21,3) 167.089 -DE/DX = 0.0 ! ! D202 D(20,18,21,6) -174.0358 -DE/DX = 0.0 ! ! D203 D(20,18,21,10) 119.8025 -DE/DX = 0.0 ! ! D204 D(20,18,21,22) -0.0045 -DE/DX = 0.0 ! ! 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TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH. TOLSTOI,MY RELIGION Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 07 11:26:32 2012.