Entering Link 1 = C:\G09W\l1.exe PID= 3344. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 09-Nov-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\yy2809\yr 3 computational\mod3\endo-exo\exo_opt3.chk --------------------------------------------- # opt=(ts,modredundant) am1 geom=connectivity --------------------------------------------- 1/5=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,14=-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=1,14=-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; -------- exo_opt3 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.30658 -0.69893 -0.66323 H -2.91493 -1.25562 -1.39048 C -2.30692 0.69784 -0.66367 H -2.91561 1.25375 -1.39122 C -1.37034 -1.35556 0.13469 H -1.21103 -2.44135 0.03155 C -1.37092 1.35546 0.13378 H -1.21235 2.44127 0.02984 C -0.96575 -0.76053 1.43917 H 0.04503 -1.14522 1.74535 H -1.69282 -1.12983 2.21586 C -0.9659 0.76157 1.4386 H -1.69281 1.13136 2.21519 H 0.04488 1.14666 1.74428 C 0.29208 -0.70516 -1.09975 H -0.0662 -1.34717 -1.90795 C 0.29206 0.70499 -1.09984 H -0.06609 1.34689 -1.90825 O 2.07727 0.00006 0.27395 C 1.42516 -1.13982 -0.23838 C 1.42506 1.13984 -0.23848 O 1.88609 -2.21874 0.09803 O 1.8859 2.21882 0.09786 The following ModRedundant input section has been read: B 5 15 D B 7 17 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0995 estimate D2E/DX2 ! ! R2 R(1,3) 1.3968 estimate D2E/DX2 ! ! R3 R(1,5) 1.3944 estimate D2E/DX2 ! ! R4 R(1,15) 2.6351 estimate D2E/DX2 ! ! R5 R(1,16) 2.6436 estimate D2E/DX2 ! ! R6 R(3,4) 1.0995 estimate D2E/DX2 ! ! R7 R(3,7) 1.3944 estimate D2E/DX2 ! ! R8 R(3,17) 2.6353 estimate D2E/DX2 ! ! R9 R(3,18) 2.6442 estimate D2E/DX2 ! ! R10 R(5,6) 1.1023 estimate D2E/DX2 ! ! R11 R(5,9) 1.4898 estimate D2E/DX2 ! ! R12 R(5,15) 2.1704 calc D2E/DXDY, step= 0.0026 ! ! R13 R(5,16) 2.4235 estimate D2E/DX2 ! ! R14 R(6,15) 2.56 estimate D2E/DX2 ! ! R15 R(7,8) 1.1022 estimate D2E/DX2 ! ! R16 R(7,12) 1.4897 estimate D2E/DX2 ! ! R17 R(7,17) 2.1704 calc D2E/DXDY, step= 0.0026 ! ! R18 R(7,18) 2.4233 estimate D2E/DX2 ! ! R19 R(8,17) 2.5601 estimate D2E/DX2 ! ! R20 R(9,10) 1.124 estimate D2E/DX2 ! ! R21 R(9,11) 1.1262 estimate D2E/DX2 ! ! R22 R(9,12) 1.5221 estimate D2E/DX2 ! ! R23 R(10,19) 2.758 estimate D2E/DX2 ! ! R24 R(10,20) 2.4166 estimate D2E/DX2 ! ! R25 R(10,22) 2.6936 estimate D2E/DX2 ! ! R26 R(12,13) 1.1262 estimate D2E/DX2 ! ! R27 R(12,14) 1.124 estimate D2E/DX2 ! ! R28 R(14,19) 2.7581 estimate D2E/DX2 ! ! R29 R(14,21) 2.4158 estimate D2E/DX2 ! ! R30 R(14,23) 2.6925 estimate D2E/DX2 ! ! R31 R(15,16) 1.0926 estimate D2E/DX2 ! ! R32 R(15,17) 1.4102 estimate D2E/DX2 ! ! R33 R(15,20) 1.4882 estimate D2E/DX2 ! ! R34 R(17,18) 1.0926 estimate D2E/DX2 ! ! R35 R(17,21) 1.4882 estimate D2E/DX2 ! ! R36 R(19,20) 1.4096 estimate D2E/DX2 ! ! R37 R(19,21) 1.4096 estimate D2E/DX2 ! ! R38 R(20,22) 1.2205 estimate D2E/DX2 ! ! R39 R(21,23) 1.2205 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.396 estimate D2E/DX2 ! ! A2 A(2,1,5) 120.7686 estimate D2E/DX2 ! ! A3 A(2,1,15) 115.7781 estimate D2E/DX2 ! ! A4 A(2,1,16) 91.9095 estimate D2E/DX2 ! ! A5 A(3,1,5) 118.1148 estimate D2E/DX2 ! ! A6 A(3,1,15) 90.1464 estimate D2E/DX2 ! ! A7 A(3,1,16) 104.1977 estimate D2E/DX2 ! ! A8 A(1,3,4) 120.3947 estimate D2E/DX2 ! ! A9 A(1,3,7) 118.1158 estimate D2E/DX2 ! ! A10 A(1,3,17) 90.1445 estimate D2E/DX2 ! ! A11 A(1,3,18) 104.2057 estimate D2E/DX2 ! ! A12 A(4,3,7) 120.7689 estimate D2E/DX2 ! ! A13 A(4,3,17) 115.7905 estimate D2E/DX2 ! ! A14 A(4,3,18) 91.925 estimate D2E/DX2 ! ! A15 A(1,5,6) 120.488 estimate D2E/DX2 ! ! A16 A(1,5,9) 119.6908 estimate D2E/DX2 ! ! A17 A(6,5,9) 115.8571 estimate D2E/DX2 ! ! A18 A(6,5,16) 81.1857 estimate D2E/DX2 ! ! A19 A(9,5,15) 99.8067 estimate D2E/DX2 ! ! A20 A(9,5,16) 126.1928 estimate D2E/DX2 ! ! A21 A(3,7,8) 120.4782 estimate D2E/DX2 ! ! A22 A(3,7,12) 119.6946 estimate D2E/DX2 ! ! A23 A(8,7,12) 115.8614 estimate D2E/DX2 ! ! A24 A(8,7,18) 81.1736 estimate D2E/DX2 ! ! A25 A(12,7,17) 99.7902 estimate D2E/DX2 ! ! A26 A(12,7,18) 126.1751 estimate D2E/DX2 ! ! A27 A(5,9,10) 110.2451 estimate D2E/DX2 ! ! A28 A(5,9,11) 107.3126 estimate D2E/DX2 ! ! A29 A(5,9,12) 113.5189 estimate D2E/DX2 ! ! A30 A(10,9,11) 106.2882 estimate D2E/DX2 ! ! A31 A(10,9,12) 110.0256 estimate D2E/DX2 ! ! A32 A(11,9,12) 109.1553 estimate D2E/DX2 ! ! A33 A(9,10,19) 112.0347 estimate D2E/DX2 ! ! A34 A(9,10,20) 106.8098 estimate D2E/DX2 ! ! A35 A(9,10,22) 125.7635 estimate D2E/DX2 ! ! A36 A(19,10,22) 48.3637 estimate D2E/DX2 ! ! A37 A(7,12,9) 113.5166 estimate D2E/DX2 ! ! A38 A(7,12,13) 107.3134 estimate D2E/DX2 ! ! A39 A(7,12,14) 110.2492 estimate D2E/DX2 ! ! A40 A(9,12,13) 109.1574 estimate D2E/DX2 ! ! A41 A(9,12,14) 110.0242 estimate D2E/DX2 ! ! A42 A(13,12,14) 106.2849 estimate D2E/DX2 ! ! A43 A(12,14,19) 112.0389 estimate D2E/DX2 ! ! A44 A(12,14,21) 106.8327 estimate D2E/DX2 ! ! A45 A(12,14,23) 125.8032 estimate D2E/DX2 ! ! A46 A(19,14,23) 48.3727 estimate D2E/DX2 ! ! A47 A(1,15,6) 49.4097 estimate D2E/DX2 ! ! A48 A(1,15,17) 89.8643 estimate D2E/DX2 ! ! A49 A(1,15,20) 130.9699 estimate D2E/DX2 ! ! A50 A(5,15,17) 107.4393 estimate D2E/DX2 ! ! A51 A(5,15,20) 99.582 estimate D2E/DX2 ! ! A52 A(6,15,16) 74.6826 estimate D2E/DX2 ! ! A53 A(6,15,17) 132.7048 estimate D2E/DX2 ! ! A54 A(6,15,20) 89.6097 estimate D2E/DX2 ! ! A55 A(16,15,17) 125.9837 estimate D2E/DX2 ! ! A56 A(16,15,20) 120.411 estimate D2E/DX2 ! ! A57 A(17,15,20) 106.9846 estimate D2E/DX2 ! ! A58 A(3,17,8) 49.4037 estimate D2E/DX2 ! ! A59 A(3,17,15) 89.8448 estimate D2E/DX2 ! ! A60 A(3,17,21) 130.9816 estimate D2E/DX2 ! ! A61 A(7,17,15) 107.4384 estimate D2E/DX2 ! ! A62 A(7,17,21) 99.601 estimate D2E/DX2 ! ! A63 A(8,17,15) 132.7022 estimate D2E/DX2 ! ! A64 A(8,17,18) 74.6584 estimate D2E/DX2 ! ! A65 A(8,17,21) 89.6452 estimate D2E/DX2 ! ! A66 A(15,17,18) 125.9823 estimate D2E/DX2 ! ! A67 A(15,17,21) 106.9867 estimate D2E/DX2 ! ! A68 A(18,17,21) 120.4065 estimate D2E/DX2 ! ! A69 A(10,19,14) 49.0999 estimate D2E/DX2 ! ! A70 A(10,19,21) 100.881 estimate D2E/DX2 ! ! A71 A(14,19,20) 100.8962 estimate D2E/DX2 ! ! A72 A(20,19,21) 107.9189 estimate D2E/DX2 ! ! A73 A(10,20,15) 92.3469 estimate D2E/DX2 ! ! A74 A(15,20,19) 109.0512 estimate D2E/DX2 ! ! A75 A(15,20,22) 134.8488 estimate D2E/DX2 ! ! A76 A(19,20,22) 116.0998 estimate D2E/DX2 ! ! A77 A(14,21,17) 92.345 estimate D2E/DX2 ! ! A78 A(17,21,19) 109.05 estimate D2E/DX2 ! ! A79 A(17,21,23) 134.8509 estimate D2E/DX2 ! ! A80 A(19,21,23) 116.0989 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0047 estimate D2E/DX2 ! ! D2 D(2,1,3,7) -170.3451 estimate D2E/DX2 ! ! D3 D(2,1,3,17) -120.3856 estimate D2E/DX2 ! ! D4 D(2,1,3,18) -100.8699 estimate D2E/DX2 ! ! D5 D(5,1,3,4) 170.3542 estimate D2E/DX2 ! ! D6 D(5,1,3,7) 0.0044 estimate D2E/DX2 ! ! D7 D(5,1,3,17) 49.9639 estimate D2E/DX2 ! ! D8 D(5,1,3,18) 69.4797 estimate D2E/DX2 ! ! D9 D(15,1,3,4) 120.3817 estimate D2E/DX2 ! ! D10 D(15,1,3,7) -49.9681 estimate D2E/DX2 ! ! D11 D(15,1,3,17) -0.0086 estimate D2E/DX2 ! ! D12 D(15,1,3,18) 19.5071 estimate D2E/DX2 ! ! D13 D(16,1,3,4) 100.8556 estimate D2E/DX2 ! ! D14 D(16,1,3,7) -69.4942 estimate D2E/DX2 ! ! D15 D(16,1,3,17) -19.5347 estimate D2E/DX2 ! ! D16 D(16,1,3,18) -0.0189 estimate D2E/DX2 ! ! D17 D(2,1,5,6) 1.3534 estimate D2E/DX2 ! ! D18 D(2,1,5,9) -155.3241 estimate D2E/DX2 ! ! D19 D(3,1,5,6) -168.9586 estimate D2E/DX2 ! ! D20 D(3,1,5,9) 34.3639 estimate D2E/DX2 ! ! D21 D(2,1,15,6) -82.1833 estimate D2E/DX2 ! ! D22 D(2,1,15,17) 124.2883 estimate D2E/DX2 ! ! D23 D(2,1,15,20) -123.0789 estimate D2E/DX2 ! ! D24 D(3,1,15,6) 153.5445 estimate D2E/DX2 ! ! D25 D(3,1,15,17) 0.0161 estimate D2E/DX2 ! ! D26 D(3,1,15,20) 112.6489 estimate D2E/DX2 ! ! D27 D(1,3,7,8) 168.9619 estimate D2E/DX2 ! ! D28 D(1,3,7,12) -34.3642 estimate D2E/DX2 ! ! D29 D(4,3,7,8) -1.3502 estimate D2E/DX2 ! ! D30 D(4,3,7,12) 155.3236 estimate D2E/DX2 ! ! D31 D(1,3,17,8) -153.5545 estimate D2E/DX2 ! ! D32 D(1,3,17,15) 0.0161 estimate D2E/DX2 ! ! D33 D(1,3,17,21) -112.6054 estimate D2E/DX2 ! ! D34 D(4,3,17,8) 82.1718 estimate D2E/DX2 ! ! D35 D(4,3,17,15) -124.2576 estimate D2E/DX2 ! ! D36 D(4,3,17,21) 123.1208 estimate D2E/DX2 ! ! D37 D(1,5,9,10) -156.8519 estimate D2E/DX2 ! ! D38 D(1,5,9,11) 87.8019 estimate D2E/DX2 ! ! D39 D(1,5,9,12) -32.895 estimate D2E/DX2 ! ! D40 D(6,5,9,10) 45.4275 estimate D2E/DX2 ! ! D41 D(6,5,9,11) -69.9188 estimate D2E/DX2 ! ! D42 D(6,5,9,12) 169.3844 estimate D2E/DX2 ! ! D43 D(15,5,9,10) -57.9763 estimate D2E/DX2 ! ! D44 D(15,5,9,11) -173.3226 estimate D2E/DX2 ! ! D45 D(15,5,9,12) 65.9806 estimate D2E/DX2 ! ! D46 D(16,5,9,10) -52.8299 estimate D2E/DX2 ! ! D47 D(16,5,9,11) -168.1762 estimate D2E/DX2 ! ! D48 D(16,5,9,12) 71.127 estimate D2E/DX2 ! ! D49 D(9,5,15,17) -61.3739 estimate D2E/DX2 ! ! D50 D(9,5,15,20) 49.9446 estimate D2E/DX2 ! ! D51 D(15,5,16,1) -110.5646 estimate D2E/DX2 ! ! D52 D(3,7,12,9) 32.8735 estimate D2E/DX2 ! ! D53 D(3,7,12,13) -87.8251 estimate D2E/DX2 ! ! D54 D(3,7,12,14) 156.83 estimate D2E/DX2 ! ! D55 D(8,7,12,9) -169.4125 estimate D2E/DX2 ! ! D56 D(8,7,12,13) 69.8889 estimate D2E/DX2 ! ! D57 D(8,7,12,14) -45.4559 estimate D2E/DX2 ! ! D58 D(17,7,12,9) -66.0076 estimate D2E/DX2 ! ! D59 D(17,7,12,13) 173.2938 estimate D2E/DX2 ! ! D60 D(17,7,12,14) 57.949 estimate D2E/DX2 ! ! D61 D(18,7,12,9) -71.1788 estimate D2E/DX2 ! ! D62 D(18,7,12,13) 168.1226 estimate D2E/DX2 ! ! D63 D(18,7,12,14) 52.7778 estimate D2E/DX2 ! ! D64 D(12,7,17,15) 61.4251 estimate D2E/DX2 ! ! D65 D(12,7,17,21) -49.903 estimate D2E/DX2 ! ! D66 D(17,7,18,3) 110.5313 estimate D2E/DX2 ! ! D67 D(5,9,10,19) 74.5964 estimate D2E/DX2 ! ! D68 D(5,9,10,20) 42.4347 estimate D2E/DX2 ! ! D69 D(5,9,10,22) 20.8816 estimate D2E/DX2 ! ! D70 D(11,9,10,19) -169.4138 estimate D2E/DX2 ! ! D71 D(11,9,10,20) 158.4246 estimate D2E/DX2 ! ! D72 D(11,9,10,22) 136.8715 estimate D2E/DX2 ! ! D73 D(12,9,10,19) -51.3569 estimate D2E/DX2 ! ! D74 D(12,9,10,20) -83.5186 estimate D2E/DX2 ! ! D75 D(12,9,10,22) -105.0717 estimate D2E/DX2 ! ! D76 D(5,9,12,7) 0.0147 estimate D2E/DX2 ! ! D77 D(5,9,12,13) 119.6684 estimate D2E/DX2 ! ! D78 D(5,9,12,14) -124.0641 estimate D2E/DX2 ! ! D79 D(10,9,12,7) 124.0908 estimate D2E/DX2 ! ! D80 D(10,9,12,13) -116.2555 estimate D2E/DX2 ! ! D81 D(10,9,12,14) 0.0121 estimate D2E/DX2 ! ! D82 D(11,9,12,7) -119.6381 estimate D2E/DX2 ! ! D83 D(11,9,12,13) 0.0156 estimate D2E/DX2 ! ! D84 D(11,9,12,14) 116.2832 estimate D2E/DX2 ! ! D85 D(9,10,19,14) 53.7731 estimate D2E/DX2 ! ! D86 D(9,10,19,21) 18.6195 estimate D2E/DX2 ! ! D87 D(22,10,19,14) 172.7079 estimate D2E/DX2 ! ! D88 D(22,10,19,21) 137.5543 estimate D2E/DX2 ! ! D89 D(9,10,20,15) -3.9991 estimate D2E/DX2 ! ! D90 D(7,12,14,19) -74.6148 estimate D2E/DX2 ! ! D91 D(7,12,14,21) -42.4473 estimate D2E/DX2 ! ! D92 D(7,12,14,23) -20.8875 estimate D2E/DX2 ! ! D93 D(9,12,14,19) 51.3374 estimate D2E/DX2 ! ! D94 D(9,12,14,21) 83.505 estimate D2E/DX2 ! ! D95 D(9,12,14,23) 105.0648 estimate D2E/DX2 ! ! D96 D(13,12,14,19) 169.3941 estimate D2E/DX2 ! ! D97 D(13,12,14,21) -158.4383 estimate D2E/DX2 ! ! D98 D(13,12,14,23) -136.8785 estimate D2E/DX2 ! ! D99 D(12,14,19,10) -53.7675 estimate D2E/DX2 ! ! D100 D(12,14,19,20) -18.5706 estimate D2E/DX2 ! ! D101 D(23,14,19,10) -172.7517 estimate D2E/DX2 ! ! D102 D(23,14,19,20) -137.5548 estimate D2E/DX2 ! ! D103 D(12,14,21,17) 4.0289 estimate D2E/DX2 ! ! D104 D(1,15,17,3) -0.0086 estimate D2E/DX2 ! ! D105 D(1,15,17,7) 27.0342 estimate D2E/DX2 ! ! D106 D(1,15,17,8) 27.3712 estimate D2E/DX2 ! ! D107 D(1,15,17,18) -75.64 estimate D2E/DX2 ! ! D108 D(1,15,17,21) 133.2199 estimate D2E/DX2 ! ! D109 D(5,15,17,3) -27.068 estimate D2E/DX2 ! ! D110 D(5,15,17,7) -0.0253 estimate D2E/DX2 ! ! D111 D(5,15,17,8) 0.3118 estimate D2E/DX2 ! ! D112 D(5,15,17,18) -102.6994 estimate D2E/DX2 ! ! D113 D(5,15,17,21) 106.1604 estimate D2E/DX2 ! ! D114 D(6,15,17,3) -27.4364 estimate D2E/DX2 ! ! D115 D(6,15,17,7) -0.3936 estimate D2E/DX2 ! ! D116 D(6,15,17,8) -0.0566 estimate D2E/DX2 ! ! D117 D(6,15,17,18) -103.0678 estimate D2E/DX2 ! ! D118 D(6,15,17,21) 105.7921 estimate D2E/DX2 ! ! D119 D(16,15,17,3) 75.6193 estimate D2E/DX2 ! ! D120 D(16,15,17,7) 102.662 estimate D2E/DX2 ! ! D121 D(16,15,17,8) 102.9991 estimate D2E/DX2 ! ! D122 D(16,15,17,18) -0.0121 estimate D2E/DX2 ! ! D123 D(16,15,17,21) -151.1522 estimate D2E/DX2 ! ! D124 D(20,15,17,3) -133.2318 estimate D2E/DX2 ! ! D125 D(20,15,17,7) -106.1891 estimate D2E/DX2 ! ! D126 D(20,15,17,8) -105.852 estimate D2E/DX2 ! ! D127 D(20,15,17,18) 151.1368 estimate D2E/DX2 ! ! D128 D(20,15,17,21) -0.0034 estimate D2E/DX2 ! ! D129 D(1,15,20,10) -15.7662 estimate D2E/DX2 ! ! D130 D(1,15,20,19) -104.6151 estimate D2E/DX2 ! ! D131 D(1,15,20,22) 75.554 estimate D2E/DX2 ! ! D132 D(5,15,20,10) -22.2565 estimate D2E/DX2 ! ! D133 D(5,15,20,19) -111.1054 estimate D2E/DX2 ! ! D134 D(5,15,20,22) 69.0637 estimate D2E/DX2 ! ! D135 D(6,15,20,10) -45.5788 estimate D2E/DX2 ! ! D136 D(6,15,20,19) -134.4278 estimate D2E/DX2 ! ! D137 D(6,15,20,22) 45.7413 estimate D2E/DX2 ! ! D138 D(16,15,20,10) -117.5007 estimate D2E/DX2 ! ! D139 D(16,15,20,19) 153.6504 estimate D2E/DX2 ! ! D140 D(16,15,20,22) -26.1805 estimate D2E/DX2 ! ! D141 D(17,15,20,10) 89.4197 estimate D2E/DX2 ! ! D142 D(17,15,20,19) 0.5707 estimate D2E/DX2 ! ! D143 D(17,15,20,22) -179.2602 estimate D2E/DX2 ! ! D144 D(3,17,21,14) 15.7166 estimate D2E/DX2 ! ! D145 D(3,17,21,19) 104.6014 estimate D2E/DX2 ! ! D146 D(3,17,21,23) -75.5697 estimate D2E/DX2 ! ! D147 D(7,17,21,14) 22.2335 estimate D2E/DX2 ! ! D148 D(7,17,21,19) 111.1183 estimate D2E/DX2 ! ! D149 D(7,17,21,23) -69.0528 estimate D2E/DX2 ! ! D150 D(8,17,21,14) 45.5616 estimate D2E/DX2 ! ! D151 D(8,17,21,19) 134.4463 estimate D2E/DX2 ! ! D152 D(8,17,21,23) -45.7248 estimate D2E/DX2 ! ! D153 D(15,17,21,14) -89.4498 estimate D2E/DX2 ! ! D154 D(15,17,21,19) -0.565 estimate D2E/DX2 ! ! D155 D(15,17,21,23) 179.2639 estimate D2E/DX2 ! ! D156 D(18,17,21,14) 117.4778 estimate D2E/DX2 ! ! D157 D(18,17,21,19) -153.6374 estimate D2E/DX2 ! ! D158 D(18,17,21,23) 26.1914 estimate D2E/DX2 ! ! D159 D(14,19,20,15) 62.0106 estimate D2E/DX2 ! ! D160 D(14,19,20,22) -118.1229 estimate D2E/DX2 ! ! D161 D(21,19,20,15) -0.9241 estimate D2E/DX2 ! ! D162 D(21,19,20,22) 178.9424 estimate D2E/DX2 ! ! D163 D(10,19,21,17) -62.0449 estimate D2E/DX2 ! ! D164 D(10,19,21,23) 118.0902 estimate D2E/DX2 ! ! D165 D(20,19,21,17) 0.922 estimate D2E/DX2 ! ! D166 D(20,19,21,23) -178.9429 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306580 -0.698932 -0.663233 2 1 0 -2.914928 -1.255619 -1.390475 3 6 0 -2.306922 0.697843 -0.663670 4 1 0 -2.915609 1.253755 -1.391220 5 6 0 -1.370335 -1.355555 0.134688 6 1 0 -1.211032 -2.441350 0.031549 7 6 0 -1.370924 1.355463 0.133779 8 1 0 -1.212348 2.441269 0.029839 9 6 0 -0.965751 -0.760528 1.439173 10 1 0 0.045027 -1.145224 1.745354 11 1 0 -1.692816 -1.129833 2.215857 12 6 0 -0.965896 0.761566 1.438600 13 1 0 -1.692810 1.131356 2.215194 14 1 0 0.044883 1.146660 1.744281 15 6 0 0.292082 -0.705165 -1.099751 16 1 0 -0.066199 -1.347173 -1.907951 17 6 0 0.292062 0.704991 -1.099844 18 1 0 -0.066090 1.346888 -1.908254 19 8 0 2.077274 0.000057 0.273946 20 6 0 1.425161 -1.139817 -0.238384 21 6 0 1.425059 1.139839 -0.238482 22 8 0 1.886088 -2.218742 0.098027 23 8 0 1.885899 2.218821 0.097858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099486 0.000000 3 C 1.396775 2.171159 0.000000 4 H 2.171144 2.509374 1.099484 0.000000 5 C 1.394412 2.172988 2.393954 3.394814 0.000000 6 H 2.172319 2.516222 3.396887 4.310876 1.102255 7 C 2.393996 3.394856 1.394446 2.173020 2.711018 8 H 3.396845 4.310806 2.172230 2.516088 3.801556 9 C 2.494339 3.471500 2.889210 3.983768 1.489774 10 H 3.395662 4.313577 3.838223 4.935439 2.154469 11 H 2.975154 3.809858 3.465429 4.493074 2.118068 12 C 2.889323 3.983896 2.494384 3.471528 2.519119 13 H 3.465835 4.493559 2.975387 3.810045 3.258408 14 H 3.838191 4.935395 3.395681 4.313623 3.294649 15 C 2.635078 3.266869 2.985535 3.769828 2.170364 16 H 2.643643 2.896794 3.278897 3.892425 2.423472 17 C 2.985728 3.770045 2.635340 3.267292 2.921213 18 H 3.279520 3.893201 2.644159 2.897543 3.630133 19 O 4.537077 5.410092 4.537312 5.410491 3.707167 20 C 3.781636 4.491893 4.181664 5.089254 2.828520 21 C 4.181701 5.089282 3.782040 4.492569 3.765698 22 O 4.524135 5.117909 5.164105 6.110023 3.369084 23 O 5.164245 6.110221 4.524715 5.118904 4.835347 6 7 8 9 10 6 H 0.000000 7 C 3.801553 0.000000 8 H 4.882619 1.102236 0.000000 9 C 2.206067 2.519054 3.506927 0.000000 10 H 2.488927 3.294773 4.169762 1.124015 0.000000 11 H 2.592951 3.258122 4.214533 1.126165 1.800474 12 C 3.506929 1.489738 2.206071 1.522094 2.179888 13 H 4.214813 2.118047 2.592777 2.170265 2.902351 14 H 4.169483 2.154489 2.489167 2.179871 2.291884 15 C 2.559987 2.921194 3.665969 2.833963 2.889518 16 H 2.503902 3.629767 4.406924 3.515193 3.660573 17 C 3.665897 2.170360 2.560096 3.190054 3.402863 18 H 4.407321 2.423337 2.503553 4.056582 4.424005 19 O 4.102704 3.707673 4.103744 3.346079 2.758031 20 C 2.952350 3.766035 4.455623 2.945254 2.416613 21 C 4.454976 2.828885 2.953240 3.484522 3.325900 22 O 3.105821 4.835736 5.596485 3.472469 2.693628 23 O 5.595764 3.369506 3.106966 4.336768 4.173710 11 12 13 14 15 11 H 0.000000 12 C 2.170237 0.000000 13 H 2.261189 1.126165 0.000000 14 H 2.902482 1.124016 1.800436 0.000000 15 C 3.887598 3.190146 4.278021 3.402775 0.000000 16 H 4.438346 4.056555 5.078316 4.423838 1.092579 17 C 4.277872 2.833612 3.887284 2.888809 1.410155 18 H 5.078255 3.514781 4.437961 3.659702 2.234476 19 O 4.388763 3.346221 4.388828 2.758114 2.360358 20 C 3.968020 3.484923 4.571654 3.326275 1.488202 21 C 4.571251 2.944887 3.967581 2.415840 2.330120 22 O 4.298776 4.337416 5.339855 4.174459 2.503286 23 O 5.339158 3.471875 4.298005 2.692504 3.538956 16 17 18 19 20 16 H 0.000000 17 C 2.234450 0.000000 18 H 2.694061 1.092626 0.000000 19 O 3.342182 2.360342 3.342149 0.000000 20 C 2.248246 2.330095 3.346043 1.409626 0.000000 21 C 3.346074 1.488193 2.248229 1.409635 2.279657 22 O 2.931724 3.538930 4.533197 2.233957 1.220534 23 O 4.533241 2.503295 2.931725 2.233954 3.406727 21 22 23 21 C 0.000000 22 O 3.406737 0.000000 23 O 1.220533 4.437563 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 -2.306577 -0.698939 -0.663233 2 1 0 -2.914923 -1.255627 -1.390476 3 6 0 -2.306923 0.697836 -0.663671 4 1 0 -2.915611 1.253746 -1.391221 5 6 0 -1.370330 -1.355560 0.134687 6 1 0 -1.211024 -2.441354 0.031548 7 6 0 -1.370927 1.355459 0.133778 8 1 0 -1.212353 2.441265 0.029838 9 6 0 -0.965748 -0.760531 1.439172 10 1 0 0.045031 -1.145224 1.745353 11 1 0 -1.692812 -1.129838 2.215856 12 6 0 -0.965897 0.761562 1.438599 13 1 0 -1.692812 1.131351 2.215193 14 1 0 0.044881 1.146659 1.744280 15 6 0 0.292085 -0.705164 -1.099752 16 1 0 -0.066195 -1.347174 -1.907952 17 6 0 0.292061 0.704991 -1.099845 18 1 0 -0.066093 1.346887 -1.908255 19 8 0 2.077275 0.000062 0.273945 20 6 0 1.425166 -1.139814 -0.238385 21 6 0 1.425057 1.139843 -0.238483 22 8 0 1.886095 -2.218737 0.098026 23 8 0 1.885894 2.218826 0.097857 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200931 0.8808324 0.6753905 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5578866879 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=895364. SCF Done: E(RAM1) = -0.504198252034E-01 A.U. after 16 cycles Convg = 0.9024D-08 -V/T = 0.9989 ********************************************************************** 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 -- -1.55555 -1.45665 -1.44457 -1.36911 -1.23236 Alpha occ. eigenvalues -- -1.19012 -1.18107 -0.97165 -0.89234 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81027 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64682 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54275 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34274 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03384 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13831 0.14307 Alpha virt. eigenvalues -- 0.14672 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17566 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148942 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859918 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148993 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859918 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080725 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861872 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 C 4.080693 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861896 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151516 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892503 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897100 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151508 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897104 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892503 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205174 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829376 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205222 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829376 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264543 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677302 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.677291 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263265 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263256 Mulliken atomic charges: 1 1 C -0.148942 2 H 0.140082 3 C -0.148993 4 H 0.140082 5 C -0.080725 6 H 0.138128 7 C -0.080693 8 H 0.138104 9 C -0.151516 10 H 0.107497 11 H 0.102900 12 C -0.151508 13 H 0.102896 14 H 0.107497 15 C -0.205174 16 H 0.170624 17 C -0.205222 18 H 0.170624 19 O -0.264543 20 C 0.322698 21 C 0.322709 22 O -0.263265 23 O -0.263256 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008861 3 C -0.008911 5 C 0.057403 7 C 0.057411 9 C 0.058880 12 C 0.058885 15 C -0.034550 17 C -0.034598 19 O -0.264543 20 C 0.322698 21 C 0.322709 22 O -0.263265 23 O -0.263256 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2724 Y= -0.0003 Z= -1.7786 Tot= 5.5643 N-N= 4.705578866879D+02 E-N=-8.432676368890D+02 KE=-4.715033809372D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017516 0.000029410 0.000015959 2 1 0.000001709 0.000000818 0.000000758 3 6 0.000041231 -0.000017301 0.000032396 4 1 0.000004402 0.000001605 0.000001259 5 6 0.000011588 0.000023235 -0.000020148 6 1 -0.000013474 0.000004814 0.000001170 7 6 -0.000021450 -0.000037533 -0.000060728 8 1 -0.000000519 0.000007209 0.000005137 9 6 -0.000003280 0.000000728 -0.000006126 10 1 0.000001656 0.000001446 -0.000001757 11 1 0.000002592 -0.000001219 0.000002868 12 6 -0.000007173 -0.000014268 0.000011503 13 1 -0.000000500 -0.000003505 0.000004740 14 1 -0.000001688 0.000003521 0.000001727 15 6 -0.000003861 0.000029002 0.000027865 16 1 0.000005809 0.000006678 -0.000002854 17 6 -0.000037593 -0.000002097 -0.000018594 18 1 0.000012044 -0.000025369 0.000019100 19 8 0.000004235 0.000001449 0.000007119 20 6 -0.000010663 0.000007483 -0.000010940 21 6 -0.000001824 -0.000018126 -0.000015379 22 8 -0.000000593 -0.000001974 0.000003148 23 8 -0.000000163 0.000003994 0.000001777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060728 RMS 0.000015942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041686 RMS 0.000005424 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00009305 RMS(Int)= 0.00025157 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00025157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306516 -0.698840 -0.663311 2 1 0 -2.914879 -1.255515 -1.390549 3 6 0 -2.306959 0.697869 -0.663659 4 1 0 -2.915698 1.253768 -1.391174 5 6 0 -1.369967 -1.355424 0.134474 6 1 0 -1.210782 -2.441417 0.031425 7 6 0 -1.370968 1.355484 0.133797 8 1 0 -1.212458 2.441293 0.029876 9 6 0 -0.965567 -0.760434 1.439118 10 1 0 0.045037 -1.145204 1.745358 11 1 0 -1.692661 -1.129751 2.215769 12 6 0 -0.965858 0.761623 1.438584 13 1 0 -1.692823 1.131410 2.215132 14 1 0 0.044875 1.146683 1.744326 15 6 0 0.291873 -0.705303 -1.099588 16 1 0 -0.066345 -1.347362 -1.907989 17 6 0 0.291940 0.704951 -1.099753 18 1 0 -0.066157 1.346903 -1.908222 19 8 0 2.077223 0.000007 0.274004 20 6 0 1.425048 -1.139919 -0.238284 21 6 0 1.424996 1.139787 -0.238418 22 8 0 1.886052 -2.218822 0.098094 23 8 0 1.885885 2.218784 0.097872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099486 0.000000 3 C 1.396709 2.171093 0.000000 4 H 2.171075 2.509283 1.099484 0.000000 5 C 1.394520 2.173116 2.393947 3.394815 0.000000 6 H 2.172525 2.516411 3.397037 4.311023 1.102425 7 C 2.393925 3.394792 1.394444 2.173034 2.710908 8 H 3.396750 4.310712 2.172200 2.516074 3.801422 9 C 2.494422 3.471590 2.889230 3.983789 1.489848 10 H 3.395692 4.313604 3.838250 4.935468 2.154385 11 H 2.975164 3.809878 3.465352 4.492998 2.118218 12 C 2.889339 3.983908 2.494402 3.471544 2.519106 13 H 3.465814 4.493526 2.975325 3.809966 3.258484 14 H 3.838191 4.935397 3.395725 4.313679 3.294532 15 C 2.634768 3.266597 2.985440 3.769813 2.169627 16 H 2.643514 2.896606 3.278975 3.892529 2.423046 17 C 2.985479 3.769838 2.635242 3.267272 2.920684 18 H 3.279342 3.893044 2.644121 2.897568 3.629753 19 O 4.536971 5.410005 4.537319 5.410544 3.706721 20 C 3.781503 4.491775 4.181660 5.089299 2.827985 21 C 4.181539 5.089145 3.782011 4.492601 3.765229 22 O 4.524125 5.117906 5.164174 6.110123 3.368745 23 O 5.164122 6.110114 4.524715 5.118956 4.834964 6 7 8 9 10 6 H 0.000000 7 C 3.801657 0.000000 8 H 4.882711 1.102228 0.000000 9 C 2.206226 2.518992 3.506847 0.000000 10 H 2.488938 3.294789 4.169788 1.123900 0.000000 11 H 2.593074 3.257988 4.214390 1.126165 1.800310 12 C 3.507071 1.489716 2.206029 1.522057 2.179909 13 H 4.214978 2.117960 2.592660 2.170293 2.902381 14 H 4.169553 2.154533 2.489225 2.179734 2.291887 15 C 2.559542 2.921150 3.666029 2.833588 2.889317 16 H 2.503601 3.629918 4.407131 3.515140 3.660630 17 C 3.665701 2.170276 2.560109 3.189756 3.402747 18 H 4.407240 2.423313 2.503582 4.056414 4.423981 19 O 4.102483 3.707694 4.103837 3.345793 2.757929 20 C 2.951989 3.766056 4.455718 2.944949 2.416463 21 C 4.454791 2.828866 2.953314 3.484215 3.325783 22 O 3.105539 4.835816 5.596615 3.472315 2.693598 23 O 5.595644 3.369520 3.107066 4.336526 4.173649 11 12 13 14 15 11 H 0.000000 12 C 2.170151 0.000000 13 H 2.261162 1.126165 0.000000 14 H 2.902317 1.123980 1.800413 0.000000 15 C 3.887174 3.189996 4.277838 3.402750 0.000000 16 H 4.438202 4.056660 5.078372 4.424029 1.092737 17 C 4.277553 2.833446 3.887108 2.888763 1.410254 18 H 5.078054 3.514701 4.437851 3.659716 2.234642 19 O 4.388488 3.346139 4.388769 2.758106 2.360442 20 C 3.967693 3.484849 4.571575 3.326284 1.488227 21 C 4.570954 2.944745 3.967464 2.415793 2.330222 22 O 4.298582 4.337436 5.339874 4.174522 2.503316 23 O 5.338929 3.471781 4.297943 2.692494 3.539077 16 17 18 19 20 16 H 0.000000 17 C 2.234637 0.000000 18 H 2.694265 1.092684 0.000000 19 O 3.342361 2.360379 3.342202 0.000000 20 C 2.248377 2.330152 3.346142 1.409681 0.000000 21 C 3.346263 1.488219 2.248261 1.409636 2.279705 22 O 2.931837 3.538994 4.533301 2.233986 1.220536 23 O 4.533440 2.503329 2.931732 2.233967 3.406796 21 22 23 21 C 0.000000 22 O 3.406768 0.000000 23 O 1.220551 4.437607 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 -2.306397 -0.699209 -0.663326 2 1 0 -2.914670 -1.255983 -1.390565 3 6 0 -2.307067 0.697500 -0.663675 4 1 0 -2.915897 1.253300 -1.391190 5 6 0 -1.369741 -1.355640 0.134459 6 1 0 -1.210379 -2.441607 0.031409 7 6 0 -1.371183 1.355268 0.133782 8 1 0 -1.212851 2.441103 0.029861 9 6 0 -0.965438 -0.760584 1.439102 10 1 0 0.045228 -1.145189 1.745342 11 1 0 -1.692471 -1.130020 2.215753 12 6 0 -0.965977 0.761473 1.438568 13 1 0 -1.693002 1.131142 2.215116 14 1 0 0.044694 1.146698 1.744310 15 6 0 0.291993 -0.705248 -1.099603 16 1 0 -0.066121 -1.347366 -1.908005 17 6 0 0.291830 0.705006 -1.099768 18 1 0 -0.066371 1.346900 -1.908238 19 8 0 2.077228 0.000352 0.273988 20 6 0 1.425239 -1.139679 -0.238300 21 6 0 1.424816 1.140026 -0.238433 22 8 0 1.886419 -2.218508 0.098078 23 8 0 1.885528 2.219099 0.097856 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201157 0.8808966 0.6754187 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5627385470 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=895364. SCF Done: E(RAM1) = -0.504198206079E-01 A.U. after 11 cycles Convg = 0.4892D-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 0.000013421 0.000046097 0.000013280 2 1 0.000001071 -0.000007772 0.000011801 3 6 -0.000021918 -0.000088197 -0.000016026 4 1 -0.000001430 0.000008430 0.000007568 5 6 0.000075606 -0.000047200 -0.000027445 6 1 -0.000032088 0.000115112 0.000011170 7 6 0.000121258 -0.000010731 -0.000083168 8 1 -0.000000946 0.000017694 0.000004855 9 6 -0.000097221 -0.000032394 -0.000046149 10 1 0.000070568 -0.000007220 0.000016221 11 1 -0.000007939 -0.000008503 -0.000005111 12 6 -0.000026505 -0.000010998 0.000028466 13 1 -0.000000251 -0.000009933 0.000014625 14 1 0.000017147 0.000024820 0.000001367 15 6 -0.000080134 -0.000049017 0.000025120 16 1 0.000064388 0.000074697 0.000054729 17 6 -0.000091695 0.000069198 0.000034477 18 1 0.000038888 -0.000061228 0.000037065 19 8 -0.000032607 -0.000030529 -0.000015954 20 6 0.000015853 0.000048412 -0.000020932 21 6 -0.000001814 -0.000022863 -0.000043794 22 8 -0.000008038 0.000008900 0.000002372 23 8 -0.000015613 -0.000026777 -0.000004538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121258 RMS 0.000043323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000087067 RMS 0.000013336 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00009305 RMS(Int)= 0.00025157 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00025157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306616 -0.698958 -0.663222 2 1 0 -2.915017 -1.255632 -1.390430 3 6 0 -2.306858 0.697752 -0.663748 4 1 0 -2.915561 1.253651 -1.391293 5 6 0 -1.370379 -1.355576 0.134706 6 1 0 -1.211143 -2.441375 0.031586 7 6 0 -1.370556 1.355331 0.133566 8 1 0 -1.212097 2.441336 0.029715 9 6 0 -0.965713 -0.760585 1.439157 10 1 0 0.045019 -1.145248 1.745399 11 1 0 -1.692829 -1.129887 2.215795 12 6 0 -0.965712 0.761471 1.438545 13 1 0 -1.692654 1.131275 2.215106 14 1 0 0.044893 1.146639 1.744284 15 6 0 0.291960 -0.705125 -1.099660 16 1 0 -0.066266 -1.347188 -1.907919 17 6 0 0.291853 0.705129 -1.099681 18 1 0 -0.066236 1.347077 -1.908292 19 8 0 2.077223 0.000106 0.274004 20 6 0 1.425099 -1.139764 -0.238320 21 6 0 1.424945 1.139941 -0.238383 22 8 0 1.886073 -2.218705 0.098041 23 8 0 1.885863 2.218902 0.097925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099486 0.000000 3 C 1.396709 2.171090 0.000000 4 H 2.171079 2.509283 1.099484 0.000000 5 C 1.394410 2.173002 2.393883 3.394750 0.000000 6 H 2.172289 2.516208 3.396792 4.310782 1.102247 7 C 2.393989 3.394857 1.394554 2.173148 2.710908 8 H 3.396996 4.310954 2.172436 2.516277 3.801660 9 C 2.494357 3.471516 2.889226 3.983780 1.489752 10 H 3.395706 4.313632 3.838224 4.935442 2.154512 11 H 2.975092 3.809779 3.465409 4.493040 2.117981 12 C 2.889343 3.983917 2.494467 3.471619 2.519056 13 H 3.465757 4.493483 2.975397 3.810065 3.258275 14 H 3.838217 4.935424 3.395710 4.313651 3.294665 15 C 2.634979 3.266849 2.985287 3.769621 2.170280 16 H 2.643605 2.896819 3.278718 3.892268 2.423448 17 C 2.985632 3.770030 2.635031 3.267019 2.921169 18 H 3.279598 3.893305 2.644031 2.897355 3.630284 19 O 4.537084 5.410145 4.537207 5.410404 3.707187 20 C 3.781607 4.491925 4.181502 5.089117 2.828501 21 C 4.181697 5.089327 3.781907 4.492452 3.765719 22 O 4.524135 5.117961 5.163982 6.109915 3.369097 23 O 5.164313 6.110322 4.524705 5.118901 4.835428 6 7 8 9 10 6 H 0.000000 7 C 3.801419 0.000000 8 H 4.882711 1.102406 0.000000 9 C 2.206025 2.519042 3.507069 0.000000 10 H 2.488985 3.294656 4.169831 1.123979 0.000000 11 H 2.592835 3.258197 4.214698 1.126165 1.800451 12 C 3.506849 1.489812 2.206230 1.522057 2.179751 13 H 4.214669 2.118197 2.592900 2.170179 2.902187 14 H 4.169509 2.154405 2.489178 2.179893 2.291887 15 C 2.560000 2.920665 3.665773 2.833798 2.889472 16 H 2.503930 3.629387 4.406844 3.515114 3.660587 17 C 3.665957 2.169623 2.559651 3.189904 3.402837 18 H 4.407528 2.422912 2.503252 4.056688 4.424197 19 O 4.102797 3.707228 4.103523 3.345996 2.758023 20 C 2.952424 3.765566 4.455437 2.945112 2.416566 21 C 4.455072 2.828350 2.952879 3.484449 3.325910 22 O 3.105921 4.835353 5.596365 3.472375 2.693618 23 O 5.595893 3.369168 3.106684 4.336788 4.173773 11 12 13 14 15 11 H 0.000000 12 C 2.170266 0.000000 13 H 2.261162 1.126165 0.000000 14 H 2.902511 1.123900 1.800272 0.000000 15 C 3.887422 3.189847 4.277701 3.402659 0.000000 16 H 4.438237 4.056386 5.078115 4.423813 1.092636 17 C 4.277689 2.833237 3.886860 2.888608 1.410254 18 H 5.078311 3.514727 4.437817 3.659759 2.234664 19 O 4.388705 3.345935 4.388552 2.758012 2.360395 20 C 3.967903 3.484616 4.571357 3.326158 1.488228 21 C 4.571173 2.944582 3.967254 2.415689 2.330176 22 O 4.298715 4.337174 5.339627 4.174399 2.503320 23 O 5.339176 3.471721 4.297811 2.692474 3.539021 16 17 18 19 20 16 H 0.000000 17 C 2.234615 0.000000 18 H 2.694265 1.092784 0.000000 19 O 3.342234 2.360426 3.342328 0.000000 20 C 2.248278 2.330198 3.346232 1.409626 0.000000 21 C 3.346173 1.488219 2.248360 1.409691 2.279705 22 O 2.931731 3.539051 4.533397 2.233970 1.220553 23 O 4.533345 2.503325 2.931838 2.233982 3.406758 21 22 23 21 C 0.000000 22 O 3.406806 0.000000 23 O 1.220534 4.437607 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 2.306721 0.698602 -0.663238 2 1 0 2.915209 1.255181 -1.390446 3 6 0 2.306743 -0.698107 -0.663764 4 1 0 2.915358 -1.254102 -1.391309 5 6 0 1.370587 1.355369 0.134690 6 1 0 1.211522 2.441192 0.031570 7 6 0 1.370338 -1.355539 0.133550 8 1 0 1.211707 -2.441519 0.029700 9 6 0 0.965828 0.760441 1.439142 10 1 0 -0.044844 1.145263 1.745384 11 1 0 1.693002 1.129628 2.215779 12 6 0 0.965587 -0.761615 1.438529 13 1 0 1.692471 -1.131533 2.215090 14 1 0 -0.045079 -1.146624 1.744268 15 6 0 -0.291854 0.705179 -1.099675 16 1 0 0.066473 1.347186 -1.907935 17 6 0 -0.291969 -0.705075 -1.099697 18 1 0 0.066019 -1.347079 -1.908308 19 8 0 -2.077228 0.000229 0.273988 20 6 0 -1.424925 1.139997 -0.238335 21 6 0 -1.425130 -1.139708 -0.238398 22 8 0 -1.885729 2.219010 0.098026 23 8 0 -1.886218 -2.218597 0.097909 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201157 0.8808966 0.6754188 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5627377079 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=895364. SCF Done: E(RAM1) = -0.504198199502E-01 A.U. after 19 cycles Convg = 0.3985D-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 -0.000045660 0.000100289 -0.000032495 2 1 -0.000004123 -0.000006004 0.000007075 3 6 0.000037231 -0.000033993 0.000029780 4 1 0.000003770 0.000010204 0.000012307 5 6 0.000154307 -0.000003501 -0.000042593 6 1 -0.000013897 -0.000005674 0.000000896 7 6 0.000042475 0.000032940 -0.000068214 8 1 -0.000019067 -0.000103137 0.000015214 9 6 -0.000022613 -0.000002532 0.000010815 10 1 0.000020492 -0.000019847 -0.000002103 11 1 0.000002838 0.000005219 0.000012747 12 6 -0.000101192 0.000018743 -0.000028478 13 1 -0.000011036 0.000003768 -0.000003229 14 1 0.000067278 0.000012225 0.000019719 15 6 -0.000057924 -0.000042308 0.000081020 16 1 0.000032645 0.000042528 0.000015090 17 6 -0.000113841 0.000075927 -0.000021313 18 1 0.000070604 -0.000093354 0.000076656 19 8 -0.000032635 0.000033450 -0.000015978 20 6 -0.000010660 0.000012241 -0.000039373 21 6 0.000024680 -0.000059033 -0.000025359 22 8 -0.000016044 0.000028788 -0.000003169 23 8 -0.000007626 -0.000006939 0.000000986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154307 RMS 0.000045630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000104258 RMS 0.000013705 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.03567 0.00614 0.01187 0.01201 0.01495 Eigenvalues --- 0.01973 0.02044 0.02134 0.02317 0.02505 Eigenvalues --- 0.02676 0.02767 0.02882 0.02908 0.02948 Eigenvalues --- 0.03208 0.03414 0.03697 0.03733 0.04157 Eigenvalues --- 0.04350 0.04408 0.04640 0.05051 0.05349 Eigenvalues --- 0.06330 0.07215 0.07633 0.07770 0.07977 Eigenvalues --- 0.08519 0.08613 0.09032 0.10242 0.10796 Eigenvalues --- 0.11113 0.13084 0.15474 0.16540 0.17882 Eigenvalues --- 0.19579 0.21304 0.22283 0.23767 0.26577 Eigenvalues --- 0.26738 0.27818 0.28149 0.28155 0.28636 Eigenvalues --- 0.29146 0.30947 0.30951 0.32603 0.33141 Eigenvalues --- 0.33739 0.33741 0.33900 0.36023 0.37128 Eigenvalues --- 0.43385 0.79658 0.80014 Eigenvectors required to have negative eigenvalues: R12 R17 R14 R19 R13 1 0.37422 0.37054 0.22670 0.22547 0.19617 R18 R8 R4 D123 D127 1 0.19198 0.16144 0.15868 -0.12884 0.12862 RFO step: Lambda0=2.660520106D-09 Lambda=-3.26379567D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07773 0.00000 0.00000 -0.00001 -0.00001 2.07772 R2 2.63952 -0.00004 0.00000 -0.00007 -0.00007 2.63945 R3 2.63506 -0.00002 0.00000 -0.00008 -0.00008 2.63498 R4 4.97957 -0.00001 0.00000 -0.00002 -0.00002 4.97956 R5 4.99576 0.00000 0.00000 0.00001 0.00001 4.99577 R6 2.07772 0.00000 0.00000 -0.00001 -0.00001 2.07772 R7 2.63512 -0.00004 0.00000 -0.00016 -0.00016 2.63496 R8 4.98007 -0.00001 0.00000 -0.00008 -0.00008 4.98000 R9 4.99674 -0.00001 0.00000 -0.00008 -0.00008 4.99665 R10 2.08296 -0.00001 0.00000 -0.00002 -0.00002 2.08294 R11 2.81527 -0.00001 0.00000 -0.00003 -0.00003 2.81523 R12 4.10139 0.00000 0.00000 0.00012 0.00012 4.10151 R13 4.57970 0.00000 0.00000 0.00011 0.00011 4.57980 R14 4.83767 0.00000 0.00000 0.00020 0.00020 4.83787 R15 2.08292 0.00001 0.00000 0.00002 0.00002 2.08295 R16 2.81520 0.00001 0.00000 0.00004 0.00004 2.81524 R17 4.10139 0.00000 0.00000 0.00010 0.00010 4.10149 R18 4.57944 -0.00001 0.00000 0.00008 0.00008 4.57952 R19 4.83788 0.00000 0.00000 0.00010 0.00010 4.83798 R20 2.12408 0.00000 0.00000 -0.00001 -0.00001 2.12408 R21 2.12814 0.00000 0.00000 0.00000 0.00000 2.12814 R22 2.87634 -0.00002 0.00000 -0.00004 -0.00004 2.87630 R23 5.21192 0.00000 0.00000 -0.00003 -0.00003 5.21189 R24 4.56674 0.00000 0.00000 -0.00001 -0.00001 4.56673 R25 5.09022 0.00000 0.00000 -0.00008 -0.00008 5.09014 R26 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R27 2.12408 0.00000 0.00000 0.00000 0.00000 2.12409 R28 5.21208 0.00000 0.00000 0.00004 0.00004 5.21213 R29 4.56528 0.00000 0.00000 0.00014 0.00014 4.56541 R30 5.08810 0.00000 0.00000 0.00005 0.00005 5.08815 R31 2.06467 0.00000 0.00000 -0.00001 -0.00001 2.06466 R32 2.66481 -0.00003 0.00000 -0.00012 -0.00012 2.66469 R33 2.81229 -0.00001 0.00000 -0.00002 -0.00002 2.81227 R34 2.06476 -0.00003 0.00000 -0.00010 -0.00010 2.06467 R35 2.81228 -0.00001 0.00000 -0.00001 -0.00001 2.81226 R36 2.66381 -0.00001 0.00000 0.00000 0.00000 2.66381 R37 2.66383 -0.00001 0.00000 0.00000 0.00000 2.66383 R38 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R39 2.30647 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.10131 0.00000 0.00000 -0.00002 -0.00002 2.10129 A2 2.10781 0.00000 0.00000 -0.00001 -0.00001 2.10780 A3 2.02071 0.00000 0.00000 -0.00001 -0.00001 2.02070 A4 1.60412 0.00000 0.00000 -0.00001 -0.00001 1.60411 A5 2.06149 0.00000 0.00000 0.00003 0.00003 2.06152 A6 1.57335 0.00000 0.00000 -0.00001 -0.00001 1.57334 A7 1.81859 0.00000 0.00000 -0.00002 -0.00002 1.81858 A8 2.10128 0.00000 0.00000 0.00001 0.00001 2.10129 A9 2.06151 0.00000 0.00000 0.00001 0.00001 2.06152 A10 1.57332 0.00000 0.00000 0.00000 0.00000 1.57332 A11 1.81873 0.00000 0.00000 -0.00001 -0.00001 1.81872 A12 2.10782 0.00000 0.00000 -0.00001 -0.00001 2.10780 A13 2.02093 0.00000 0.00000 -0.00003 -0.00003 2.02089 A14 1.60439 0.00000 0.00000 -0.00002 -0.00002 1.60437 A15 2.10291 0.00000 0.00000 -0.00005 -0.00005 2.10287 A16 2.08900 0.00000 0.00000 0.00002 0.00002 2.08902 A17 2.02209 0.00000 0.00000 0.00002 0.00002 2.02210 A18 1.41696 0.00000 0.00000 0.00004 0.00004 1.41700 A19 1.74196 0.00000 0.00000 -0.00001 -0.00001 1.74195 A20 2.20248 0.00000 0.00000 -0.00002 -0.00002 2.20246 A21 2.10274 0.00000 0.00000 0.00001 0.00001 2.10275 A22 2.08906 0.00000 0.00000 0.00001 0.00001 2.08907 A23 2.02216 -0.00001 0.00000 -0.00001 -0.00001 2.02216 A24 1.41675 0.00000 0.00000 0.00003 0.00003 1.41677 A25 1.74167 0.00000 0.00000 0.00002 0.00002 1.74169 A26 2.20217 -0.00001 0.00000 -0.00001 -0.00001 2.20216 A27 1.92414 0.00000 0.00000 0.00003 0.00003 1.92417 A28 1.87296 0.00000 0.00000 0.00002 0.00002 1.87298 A29 1.98128 -0.00001 0.00000 -0.00003 -0.00003 1.98125 A30 1.85508 0.00000 0.00000 -0.00002 -0.00002 1.85506 A31 1.92031 0.00000 0.00000 0.00001 0.00001 1.92031 A32 1.90512 0.00000 0.00000 0.00000 0.00000 1.90512 A33 1.95537 0.00000 0.00000 0.00003 0.00003 1.95540 A34 1.86418 0.00000 0.00000 0.00002 0.00002 1.86420 A35 2.19499 0.00000 0.00000 0.00001 0.00001 2.19500 A36 0.84411 0.00000 0.00000 0.00001 0.00001 0.84412 A37 1.98124 0.00000 0.00000 0.00000 0.00000 1.98124 A38 1.87297 0.00000 0.00000 0.00005 0.00005 1.87302 A39 1.92421 0.00000 0.00000 -0.00004 -0.00004 1.92417 A40 1.90516 0.00000 0.00000 -0.00002 -0.00002 1.90513 A41 1.92029 0.00000 0.00000 0.00000 0.00000 1.92029 A42 1.85502 0.00000 0.00000 0.00001 0.00001 1.85503 A43 1.95545 0.00000 0.00000 0.00001 0.00001 1.95546 A44 1.86458 0.00000 0.00000 0.00001 0.00001 1.86459 A45 2.19568 0.00000 0.00000 0.00001 0.00001 2.19569 A46 0.84426 0.00000 0.00000 -0.00001 -0.00001 0.84425 A47 0.86236 0.00000 0.00000 -0.00005 -0.00005 0.86231 A48 1.56843 0.00000 0.00000 -0.00001 -0.00001 1.56842 A49 2.28586 0.00000 0.00000 -0.00003 -0.00003 2.28582 A50 1.87517 0.00000 0.00000 0.00000 0.00000 1.87517 A51 1.73803 0.00000 0.00000 -0.00001 -0.00001 1.73802 A52 1.30346 0.00000 0.00000 0.00000 0.00000 1.30346 A53 2.31614 0.00000 0.00000 -0.00003 -0.00003 2.31611 A54 1.56398 0.00000 0.00000 0.00002 0.00002 1.56400 A55 2.19883 -0.00001 0.00000 -0.00003 -0.00003 2.19880 A56 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A57 1.86723 0.00001 0.00000 0.00003 0.00003 1.86727 A58 0.86226 0.00000 0.00000 -0.00003 -0.00003 0.86223 A59 1.56809 0.00000 0.00000 0.00002 0.00002 1.56811 A60 2.28606 -0.00001 0.00000 -0.00003 -0.00003 2.28603 A61 1.87515 0.00000 0.00000 -0.00001 -0.00001 1.87514 A62 1.73837 0.00000 0.00000 0.00000 0.00000 1.73836 A63 2.31609 0.00000 0.00000 -0.00002 -0.00002 2.31607 A64 1.30303 0.00000 0.00000 0.00003 0.00003 1.30306 A65 1.56460 0.00000 0.00000 -0.00001 -0.00001 1.56460 A66 2.19881 0.00000 0.00000 -0.00001 -0.00001 2.19880 A67 1.86727 0.00000 0.00000 -0.00001 -0.00001 1.86726 A68 2.10149 0.00000 0.00000 0.00002 0.00002 2.10151 A69 0.85696 0.00000 0.00000 -0.00001 -0.00001 0.85695 A70 1.76071 0.00000 0.00000 0.00002 0.00002 1.76072 A71 1.76097 0.00000 0.00000 -0.00001 -0.00001 1.76096 A72 1.88354 -0.00001 0.00000 -0.00004 -0.00004 1.88350 A73 1.61176 0.00000 0.00000 0.00002 0.00002 1.61178 A74 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A75 2.35356 0.00000 0.00000 0.00000 0.00000 2.35356 A76 2.02632 0.00000 0.00000 0.00000 0.00000 2.02632 A77 1.61173 0.00000 0.00000 0.00000 0.00000 1.61172 A78 1.90328 0.00000 0.00000 0.00002 0.00002 1.90331 A79 2.35359 0.00000 0.00000 -0.00002 -0.00002 2.35357 A80 2.02631 0.00000 0.00000 -0.00001 -0.00001 2.02630 D1 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D2 -2.97308 0.00000 0.00000 -0.00004 -0.00004 -2.97312 D3 -2.10113 0.00000 0.00000 0.00004 0.00004 -2.10109 D4 -1.76051 0.00000 0.00000 0.00003 0.00003 -1.76048 D5 2.97324 0.00000 0.00000 0.00001 0.00001 2.97326 D6 0.00008 0.00000 0.00000 -0.00002 -0.00002 0.00006 D7 0.87203 0.00000 0.00000 0.00005 0.00005 0.87208 D8 1.21265 0.00000 0.00000 0.00005 0.00005 1.21269 D9 2.10106 0.00000 0.00000 -0.00003 -0.00003 2.10103 D10 -0.87211 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0.00004 -0.59973 D29 -0.02357 0.00000 0.00000 -0.00002 -0.00002 -0.02358 D30 2.71091 0.00000 0.00000 0.00000 0.00000 2.71091 D31 -2.68003 -0.00001 0.00000 0.00001 0.00001 -2.68002 D32 0.00028 0.00000 0.00000 -0.00001 -0.00001 0.00027 D33 -1.96534 0.00000 0.00000 0.00000 0.00000 -1.96534 D34 1.43417 0.00000 0.00000 0.00001 0.00001 1.43418 D35 -2.16870 0.00000 0.00000 -0.00001 -0.00001 -2.16872 D36 2.14886 0.00000 0.00000 0.00000 0.00000 2.14886 D37 -2.73758 0.00000 0.00000 0.00008 0.00008 -2.73750 D38 1.53243 0.00000 0.00000 0.00008 0.00008 1.53252 D39 -0.57413 0.00000 0.00000 0.00009 0.00009 -0.57404 D40 0.79286 0.00000 0.00000 0.00011 0.00011 0.79297 D41 -1.22031 0.00000 0.00000 0.00011 0.00011 -1.22020 D42 2.95631 0.00001 0.00000 0.00012 0.00012 2.95643 D43 -1.01188 0.00000 0.00000 0.00004 0.00004 -1.01183 D44 -3.02505 0.00000 0.00000 0.00005 0.00005 -3.02500 D45 1.15158 0.00000 0.00000 0.00005 0.00005 1.15163 D46 -0.92206 0.00000 0.00000 0.00005 0.00005 -0.92200 D47 -2.93523 0.00000 0.00000 0.00006 0.00006 -2.93517 D48 1.24140 0.00000 0.00000 0.00006 0.00006 1.24146 D49 -1.07118 -0.00001 0.00000 -0.00006 -0.00006 -1.07123 D50 0.87170 0.00000 0.00000 -0.00003 -0.00003 0.87167 D51 -1.92972 0.00000 0.00000 0.00002 0.00002 -1.92969 D52 0.57375 0.00000 0.00000 0.00001 0.00001 0.57376 D53 -1.53284 0.00000 0.00000 0.00000 0.00000 -1.53284 D54 2.73720 0.00000 0.00000 -0.00002 -0.00002 2.73718 D55 -2.95681 0.00000 0.00000 0.00003 0.00003 -2.95678 D56 1.21979 0.00000 0.00000 0.00002 0.00002 1.21981 D57 -0.79336 0.00000 0.00000 0.00001 0.00001 -0.79335 D58 -1.15205 0.00000 0.00000 0.00003 0.00003 -1.15202 D59 3.02455 0.00000 0.00000 0.00002 0.00002 3.02457 D60 1.01140 0.00000 0.00000 0.00001 0.00001 1.01141 D61 -1.24230 0.00000 0.00000 0.00006 0.00006 -1.24225 D62 2.93429 0.00000 0.00000 0.00005 0.00005 2.93434 D63 0.92115 0.00000 0.00000 0.00003 0.00003 0.92118 D64 1.07207 0.00000 0.00000 -0.00003 -0.00003 1.07204 D65 -0.87097 0.00000 0.00000 -0.00001 -0.00001 -0.87098 D66 1.92913 0.00000 0.00000 0.00002 0.00002 1.92916 D67 1.30195 0.00000 0.00000 -0.00002 -0.00002 1.30194 D68 0.74063 0.00000 0.00000 -0.00002 -0.00002 0.74060 D69 0.36445 0.00000 0.00000 -0.00004 -0.00004 0.36441 D70 -2.95683 0.00000 0.00000 0.00001 0.00001 -2.95682 D71 2.76503 0.00000 0.00000 0.00000 0.00000 2.76503 D72 2.38886 0.00000 0.00000 -0.00002 -0.00002 2.38884 D73 -0.89635 0.00000 0.00000 0.00000 0.00000 -0.89635 D74 -1.45767 0.00000 0.00000 -0.00001 -0.00001 -1.45768 D75 -1.83385 0.00000 0.00000 -0.00003 -0.00003 -1.83388 D76 0.00026 0.00000 0.00000 -0.00006 -0.00006 0.00020 D77 2.08861 0.00000 0.00000 -0.00001 -0.00001 2.08860 D78 -2.16533 0.00000 0.00000 -0.00001 -0.00001 -2.16534 D79 2.16579 0.00000 0.00000 -0.00004 -0.00004 2.16575 D80 -2.02904 0.00000 0.00000 0.00001 0.00001 -2.02903 D81 0.00021 0.00000 0.00000 0.00000 0.00000 0.00022 D82 -2.08808 0.00000 0.00000 -0.00007 -0.00007 -2.08815 D83 0.00027 0.00000 0.00000 -0.00002 -0.00002 0.00026 D84 2.02952 0.00000 0.00000 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0.00004 -2.40074 D103 0.07032 0.00000 0.00000 0.00003 0.00003 0.07034 D104 -0.00015 0.00000 0.00000 0.00001 0.00001 -0.00014 D105 0.47184 -0.00001 0.00000 0.00000 0.00000 0.47183 D106 0.47772 0.00000 0.00000 0.00001 0.00001 0.47773 D107 -1.32017 -0.00001 0.00000 -0.00001 -0.00001 -1.32018 D108 2.32513 0.00000 0.00000 -0.00002 -0.00002 2.32510 D109 -0.47243 0.00001 0.00000 0.00003 0.00003 -0.47239 D110 -0.00044 0.00000 0.00000 0.00002 0.00002 -0.00042 D111 0.00544 0.00000 0.00000 0.00004 0.00004 0.00548 D112 -1.79244 0.00000 0.00000 0.00001 0.00001 -1.79243 D113 1.85285 0.00000 0.00000 0.00000 0.00000 1.85285 D114 -0.47885 0.00001 0.00000 0.00008 0.00008 -0.47877 D115 -0.00687 0.00000 0.00000 0.00007 0.00007 -0.00680 D116 -0.00099 0.00000 0.00000 0.00009 0.00009 -0.00090 D117 -1.79887 0.00000 0.00000 0.00007 0.00007 -1.79881 D118 1.84642 0.00000 0.00000 0.00006 0.00006 1.84648 D119 1.31981 0.00001 0.00000 0.00002 0.00002 1.31983 D120 1.79179 0.00000 0.00000 0.00001 0.00001 1.79180 D121 1.79767 0.00000 0.00000 0.00003 0.00003 1.79770 D122 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D123 -2.63810 0.00000 0.00000 -0.00001 -0.00001 -2.63811 D124 -2.32533 0.00000 0.00000 0.00004 0.00004 -2.32530 D125 -1.85335 0.00000 0.00000 0.00002 0.00002 -1.85333 D126 -1.84747 0.00000 0.00000 0.00004 0.00004 -1.84742 D127 2.63783 0.00000 0.00000 0.00002 0.00002 2.63785 D128 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D129 -0.27517 0.00000 0.00000 0.00001 0.00001 -0.27516 D130 -1.82588 0.00000 0.00000 0.00001 0.00001 -1.82587 D131 1.31867 0.00000 0.00000 -0.00003 -0.00003 1.31864 D132 -0.38845 0.00000 0.00000 0.00001 0.00001 -0.38844 D133 -1.93916 0.00000 0.00000 0.00001 0.00001 -1.93914 D134 1.20539 0.00000 0.00000 -0.00003 -0.00003 1.20536 D135 -0.79550 0.00000 0.00000 0.00002 0.00002 -0.79548 D136 -2.34621 0.00000 0.00000 0.00003 0.00003 -2.34618 D137 0.79834 0.00000 0.00000 -0.00001 -0.00001 0.79833 D138 -2.05077 0.00000 0.00000 0.00001 0.00001 -2.05076 D139 2.68170 0.00000 0.00000 0.00002 0.00002 2.68172 D140 -0.45694 0.00000 0.00000 -0.00002 -0.00002 -0.45696 D141 1.56067 0.00000 0.00000 0.00001 0.00001 1.56068 D142 0.00996 0.00000 0.00000 0.00002 0.00002 0.00998 D143 -3.12868 0.00000 0.00000 -0.00002 -0.00002 -3.12870 D144 0.27431 0.00000 0.00000 0.00000 0.00000 0.27431 D145 1.82564 0.00000 0.00000 -0.00003 -0.00003 1.82561 D146 -1.31894 0.00000 0.00000 0.00005 0.00005 -1.31889 D147 0.38805 0.00000 0.00000 -0.00001 -0.00001 0.38803 D148 1.93938 0.00000 0.00000 -0.00005 -0.00005 1.93933 D149 -1.20520 0.00000 0.00000 0.00004 0.00004 -1.20516 D150 0.79520 0.00000 0.00000 -0.00002 -0.00002 0.79518 D151 2.34653 0.00000 0.00000 -0.00005 -0.00005 2.34648 D152 -0.79805 0.00000 0.00000 0.00003 0.00003 -0.79802 D153 -1.56119 0.00000 0.00000 0.00001 0.00001 -1.56119 D154 -0.00986 0.00000 0.00000 -0.00003 -0.00003 -0.00989 D155 3.12875 0.00000 0.00000 0.00006 0.00006 3.12880 D156 2.05037 0.00000 0.00000 0.00001 0.00001 2.05038 D157 -2.68148 0.00000 0.00000 -0.00003 -0.00003 -2.68151 D158 0.45713 0.00001 0.00000 0.00006 0.00006 0.45718 D159 1.08229 0.00000 0.00000 0.00000 0.00000 1.08229 D160 -2.06163 0.00000 0.00000 0.00003 0.00003 -2.06160 D161 -0.01613 0.00000 0.00000 -0.00003 -0.00003 -0.01616 D162 3.12313 0.00000 0.00000 0.00000 0.00000 3.12313 D163 -1.08289 0.00000 0.00000 0.00003 0.00003 -1.08286 D164 2.06106 0.00000 0.00000 -0.00004 -0.00004 2.06102 D165 0.01609 0.00000 0.00000 0.00004 0.00004 0.01613 D166 -3.12314 0.00000 0.00000 -0.00003 -0.00003 -3.12317 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000227 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy=-1.498871D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0995 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3944 -DE/DX = 0.0 ! ! R4 R(1,15) 2.6351 -DE/DX = 0.0 ! ! R5 R(1,16) 2.6436 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0995 -DE/DX = 0.0 ! ! R7 R(3,7) 1.3944 -DE/DX = 0.0 ! ! R8 R(3,17) 2.6353 -DE/DX = 0.0 ! ! R9 R(3,18) 2.6442 -DE/DX = 0.0 ! ! R10 R(5,6) 1.1023 -DE/DX = 0.0 ! ! R11 R(5,9) 1.4898 -DE/DX = 0.0 ! ! R12 R(5,15) 2.1704 -DE/DX = 0.0 ! ! R13 R(5,16) 2.4235 -DE/DX = 0.0 ! ! R14 R(6,15) 2.56 -DE/DX = 0.0 ! ! R15 R(7,8) 1.1022 -DE/DX = 0.0 ! ! R16 R(7,12) 1.4897 -DE/DX = 0.0 ! ! R17 R(7,17) 2.1704 -DE/DX = 0.0 ! ! R18 R(7,18) 2.4233 -DE/DX = 0.0 ! ! R19 R(8,17) 2.5601 -DE/DX = 0.0 ! ! R20 R(9,10) 1.124 -DE/DX = 0.0 ! ! R21 R(9,11) 1.1262 -DE/DX = 0.0 ! ! R22 R(9,12) 1.5221 -DE/DX = 0.0 ! ! R23 R(10,19) 2.758 -DE/DX = 0.0 ! ! R24 R(10,20) 2.4166 -DE/DX = 0.0 ! ! R25 R(10,22) 2.6936 -DE/DX = 0.0 ! ! R26 R(12,13) 1.1262 -DE/DX = 0.0 ! ! R27 R(12,14) 1.124 -DE/DX = 0.0 ! ! R28 R(14,19) 2.7581 -DE/DX = 0.0 ! ! R29 R(14,21) 2.4158 -DE/DX = 0.0 ! ! R30 R(14,23) 2.6925 -DE/DX = 0.0 ! ! R31 R(15,16) 1.0926 -DE/DX = 0.0 ! ! R32 R(15,17) 1.4102 -DE/DX = 0.0 ! ! R33 R(15,20) 1.4882 -DE/DX = 0.0 ! ! R34 R(17,18) 1.0926 -DE/DX = 0.0 ! ! R35 R(17,21) 1.4882 -DE/DX = 0.0 ! ! R36 R(19,20) 1.4096 -DE/DX = 0.0 ! ! R37 R(19,21) 1.4096 -DE/DX = 0.0 ! ! R38 R(20,22) 1.2205 -DE/DX = 0.0 ! ! R39 R(21,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.396 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7686 -DE/DX = 0.0 ! ! A3 A(2,1,15) 115.7781 -DE/DX = 0.0 ! ! A4 A(2,1,16) 91.9095 -DE/DX = 0.0 ! ! A5 A(3,1,5) 118.1148 -DE/DX = 0.0 ! ! A6 A(3,1,15) 90.1464 -DE/DX = 0.0 ! ! A7 A(3,1,16) 104.1977 -DE/DX = 0.0 ! ! A8 A(1,3,4) 120.3947 -DE/DX = 0.0 ! ! A9 A(1,3,7) 118.1158 -DE/DX = 0.0 ! ! A10 A(1,3,17) 90.1445 -DE/DX = 0.0 ! ! A11 A(1,3,18) 104.2057 -DE/DX = 0.0 ! ! A12 A(4,3,7) 120.7689 -DE/DX = 0.0 ! ! A13 A(4,3,17) 115.7905 -DE/DX = 0.0 ! ! A14 A(4,3,18) 91.925 -DE/DX = 0.0 ! ! A15 A(1,5,6) 120.488 -DE/DX = 0.0 ! ! A16 A(1,5,9) 119.6908 -DE/DX = 0.0 ! ! A17 A(6,5,9) 115.8571 -DE/DX = 0.0 ! ! A18 A(6,5,16) 81.1857 -DE/DX = 0.0 ! ! A19 A(9,5,15) 99.8067 -DE/DX = 0.0 ! ! A20 A(9,5,16) 126.1928 -DE/DX = 0.0 ! ! A21 A(3,7,8) 120.4782 -DE/DX = 0.0 ! ! A22 A(3,7,12) 119.6946 -DE/DX = 0.0 ! ! A23 A(8,7,12) 115.8614 -DE/DX = 0.0 ! ! A24 A(8,7,18) 81.1736 -DE/DX = 0.0 ! ! A25 A(12,7,17) 99.7902 -DE/DX = 0.0 ! ! A26 A(12,7,18) 126.1751 -DE/DX = 0.0 ! ! A27 A(5,9,10) 110.2451 -DE/DX = 0.0 ! ! A28 A(5,9,11) 107.3126 -DE/DX = 0.0 ! ! A29 A(5,9,12) 113.5189 -DE/DX = 0.0 ! ! A30 A(10,9,11) 106.2882 -DE/DX = 0.0 ! ! A31 A(10,9,12) 110.0256 -DE/DX = 0.0 ! ! A32 A(11,9,12) 109.1553 -DE/DX = 0.0 ! ! A33 A(9,10,19) 112.0347 -DE/DX = 0.0 ! ! A34 A(9,10,20) 106.8098 -DE/DX = 0.0 ! ! A35 A(9,10,22) 125.7635 -DE/DX = 0.0 ! ! A36 A(19,10,22) 48.3637 -DE/DX = 0.0 ! ! A37 A(7,12,9) 113.5166 -DE/DX = 0.0 ! ! A38 A(7,12,13) 107.3134 -DE/DX = 0.0 ! ! A39 A(7,12,14) 110.2492 -DE/DX = 0.0 ! ! A40 A(9,12,13) 109.1574 -DE/DX = 0.0 ! ! A41 A(9,12,14) 110.0242 -DE/DX = 0.0 ! ! A42 A(13,12,14) 106.2849 -DE/DX = 0.0 ! ! A43 A(12,14,19) 112.0389 -DE/DX = 0.0 ! ! A44 A(12,14,21) 106.8327 -DE/DX = 0.0 ! ! A45 A(12,14,23) 125.8032 -DE/DX = 0.0 ! ! A46 A(19,14,23) 48.3727 -DE/DX = 0.0 ! ! A47 A(1,15,6) 49.4097 -DE/DX = 0.0 ! ! A48 A(1,15,17) 89.8643 -DE/DX = 0.0 ! ! A49 A(1,15,20) 130.9699 -DE/DX = 0.0 ! ! A50 A(5,15,17) 107.4393 -DE/DX = 0.0 ! ! A51 A(5,15,20) 99.582 -DE/DX = 0.0 ! ! A52 A(6,15,16) 74.6826 -DE/DX = 0.0 ! ! A53 A(6,15,17) 132.7048 -DE/DX = 0.0 ! ! A54 A(6,15,20) 89.6097 -DE/DX = 0.0 ! ! A55 A(16,15,17) 125.9837 -DE/DX = 0.0 ! ! A56 A(16,15,20) 120.411 -DE/DX = 0.0 ! ! A57 A(17,15,20) 106.9846 -DE/DX = 0.0 ! ! A58 A(3,17,8) 49.4037 -DE/DX = 0.0 ! ! A59 A(3,17,15) 89.8448 -DE/DX = 0.0 ! ! A60 A(3,17,21) 130.9816 -DE/DX = 0.0 ! ! A61 A(7,17,15) 107.4384 -DE/DX = 0.0 ! ! A62 A(7,17,21) 99.601 -DE/DX = 0.0 ! ! A63 A(8,17,15) 132.7022 -DE/DX = 0.0 ! ! A64 A(8,17,18) 74.6584 -DE/DX = 0.0 ! ! A65 A(8,17,21) 89.6452 -DE/DX = 0.0 ! ! A66 A(15,17,18) 125.9823 -DE/DX = 0.0 ! ! A67 A(15,17,21) 106.9867 -DE/DX = 0.0 ! ! A68 A(18,17,21) 120.4065 -DE/DX = 0.0 ! ! A69 A(10,19,14) 49.0999 -DE/DX = 0.0 ! ! A70 A(10,19,21) 100.881 -DE/DX = 0.0 ! ! A71 A(14,19,20) 100.8962 -DE/DX = 0.0 ! ! A72 A(20,19,21) 107.9189 -DE/DX = 0.0 ! ! A73 A(10,20,15) 92.3469 -DE/DX = 0.0 ! ! A74 A(15,20,19) 109.0512 -DE/DX = 0.0 ! ! A75 A(15,20,22) 134.8488 -DE/DX = 0.0 ! ! A76 A(19,20,22) 116.0998 -DE/DX = 0.0 ! ! A77 A(14,21,17) 92.345 -DE/DX = 0.0 ! ! A78 A(17,21,19) 109.05 -DE/DX = 0.0 ! ! A79 A(17,21,23) 134.8509 -DE/DX = 0.0 ! ! A80 A(19,21,23) 116.0989 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0047 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -170.3451 -DE/DX = 0.0 ! ! D3 D(2,1,3,17) -120.3856 -DE/DX = 0.0 ! ! D4 D(2,1,3,18) -100.8699 -DE/DX = 0.0 ! ! D5 D(5,1,3,4) 170.3542 -DE/DX = 0.0 ! ! D6 D(5,1,3,7) 0.0044 -DE/DX = 0.0 ! ! D7 D(5,1,3,17) 49.9639 -DE/DX = 0.0 ! ! D8 D(5,1,3,18) 69.4797 -DE/DX = 0.0 ! ! D9 D(15,1,3,4) 120.3817 -DE/DX = 0.0 ! ! D10 D(15,1,3,7) -49.9681 -DE/DX = 0.0 ! ! D11 D(15,1,3,17) -0.0086 -DE/DX = 0.0 ! ! D12 D(15,1,3,18) 19.5071 -DE/DX = 0.0 ! ! D13 D(16,1,3,4) 100.8556 -DE/DX = 0.0 ! ! D14 D(16,1,3,7) -69.4942 -DE/DX = 0.0 ! ! D15 D(16,1,3,17) -19.5347 -DE/DX = 0.0 ! ! D16 D(16,1,3,18) -0.0189 -DE/DX = 0.0 ! ! D17 D(2,1,5,6) 1.3534 -DE/DX = 0.0 ! ! D18 D(2,1,5,9) -155.3241 -DE/DX = 0.0 ! ! D19 D(3,1,5,6) -168.9586 -DE/DX = 0.0 ! ! D20 D(3,1,5,9) 34.3639 -DE/DX = 0.0 ! ! D21 D(2,1,15,6) -82.1833 -DE/DX = 0.0 ! ! D22 D(2,1,15,17) 124.2883 -DE/DX = 0.0 ! ! D23 D(2,1,15,20) -123.0789 -DE/DX = 0.0 ! ! D24 D(3,1,15,6) 153.5445 -DE/DX = 0.0 ! ! D25 D(3,1,15,17) 0.0161 -DE/DX = 0.0 ! ! D26 D(3,1,15,20) 112.6489 -DE/DX = 0.0 ! ! D27 D(1,3,7,8) 168.9619 -DE/DX = 0.0 ! ! D28 D(1,3,7,12) -34.3642 -DE/DX = 0.0 ! ! D29 D(4,3,7,8) -1.3502 -DE/DX = 0.0 ! ! D30 D(4,3,7,12) 155.3236 -DE/DX = 0.0 ! ! D31 D(1,3,17,8) -153.5545 -DE/DX = 0.0 ! ! D32 D(1,3,17,15) 0.0161 -DE/DX = 0.0 ! ! D33 D(1,3,17,21) -112.6054 -DE/DX = 0.0 ! ! D34 D(4,3,17,8) 82.1718 -DE/DX = 0.0 ! ! D35 D(4,3,17,15) -124.2576 -DE/DX = 0.0 ! ! D36 D(4,3,17,21) 123.1208 -DE/DX = 0.0 ! ! D37 D(1,5,9,10) -156.8519 -DE/DX = 0.0 ! ! D38 D(1,5,9,11) 87.8019 -DE/DX = 0.0 ! ! D39 D(1,5,9,12) -32.895 -DE/DX = 0.0 ! ! D40 D(6,5,9,10) 45.4275 -DE/DX = 0.0 ! ! D41 D(6,5,9,11) -69.9188 -DE/DX = 0.0 ! ! D42 D(6,5,9,12) 169.3844 -DE/DX = 0.0 ! ! D43 D(15,5,9,10) -57.9763 -DE/DX = 0.0 ! ! D44 D(15,5,9,11) -173.3226 -DE/DX = 0.0 ! ! D45 D(15,5,9,12) 65.9806 -DE/DX = 0.0 ! ! D46 D(16,5,9,10) -52.8299 -DE/DX = 0.0 ! ! D47 D(16,5,9,11) -168.1762 -DE/DX = 0.0 ! ! D48 D(16,5,9,12) 71.127 -DE/DX = 0.0 ! ! D49 D(9,5,15,17) -61.3739 -DE/DX = 0.0 ! ! D50 D(9,5,15,20) 49.9446 -DE/DX = 0.0 ! ! D51 D(15,5,16,1) -110.5646 -DE/DX = 0.0 ! ! D52 D(3,7,12,9) 32.8735 -DE/DX = 0.0 ! ! D53 D(3,7,12,13) -87.8251 -DE/DX = 0.0 ! ! D54 D(3,7,12,14) 156.83 -DE/DX = 0.0 ! ! D55 D(8,7,12,9) -169.4125 -DE/DX = 0.0 ! ! D56 D(8,7,12,13) 69.8889 -DE/DX = 0.0 ! ! D57 D(8,7,12,14) -45.4559 -DE/DX = 0.0 ! ! D58 D(17,7,12,9) -66.0076 -DE/DX = 0.0 ! ! D59 D(17,7,12,13) 173.2938 -DE/DX = 0.0 ! ! D60 D(17,7,12,14) 57.949 -DE/DX = 0.0 ! ! D61 D(18,7,12,9) -71.1788 -DE/DX = 0.0 ! ! D62 D(18,7,12,13) 168.1226 -DE/DX = 0.0 ! ! D63 D(18,7,12,14) 52.7778 -DE/DX = 0.0 ! ! D64 D(12,7,17,15) 61.4251 -DE/DX = 0.0 ! ! D65 D(12,7,17,21) -49.903 -DE/DX = 0.0 ! ! D66 D(17,7,18,3) 110.5313 -DE/DX = 0.0 ! ! D67 D(5,9,10,19) 74.5964 -DE/DX = 0.0 ! ! D68 D(5,9,10,20) 42.4347 -DE/DX = 0.0 ! ! D69 D(5,9,10,22) 20.8816 -DE/DX = 0.0 ! ! D70 D(11,9,10,19) -169.4138 -DE/DX = 0.0 ! ! D71 D(11,9,10,20) 158.4246 -DE/DX = 0.0 ! ! D72 D(11,9,10,22) 136.8715 -DE/DX = 0.0 ! ! D73 D(12,9,10,19) -51.3569 -DE/DX = 0.0 ! ! D74 D(12,9,10,20) -83.5186 -DE/DX = 0.0 ! ! D75 D(12,9,10,22) -105.0717 -DE/DX = 0.0 ! ! D76 D(5,9,12,7) 0.0147 -DE/DX = 0.0 ! ! D77 D(5,9,12,13) 119.6684 -DE/DX = 0.0 ! ! D78 D(5,9,12,14) -124.0641 -DE/DX = 0.0 ! ! D79 D(10,9,12,7) 124.0908 -DE/DX = 0.0 ! ! D80 D(10,9,12,13) -116.2555 -DE/DX = 0.0 ! ! D81 D(10,9,12,14) 0.0121 -DE/DX = 0.0 ! ! D82 D(11,9,12,7) -119.6381 -DE/DX = 0.0 ! ! D83 D(11,9,12,13) 0.0156 -DE/DX = 0.0 ! ! D84 D(11,9,12,14) 116.2832 -DE/DX = 0.0 ! ! D85 D(9,10,19,14) 53.7731 -DE/DX = 0.0 ! ! D86 D(9,10,19,21) 18.6195 -DE/DX = 0.0 ! ! D87 D(22,10,19,14) 172.7079 -DE/DX = 0.0 ! ! D88 D(22,10,19,21) 137.5543 -DE/DX = 0.0 ! ! D89 D(9,10,20,15) -3.9991 -DE/DX = 0.0 ! ! D90 D(7,12,14,19) -74.6148 -DE/DX = 0.0 ! ! D91 D(7,12,14,21) -42.4473 -DE/DX = 0.0 ! ! D92 D(7,12,14,23) -20.8875 -DE/DX = 0.0 ! ! D93 D(9,12,14,19) 51.3374 -DE/DX = 0.0 ! ! D94 D(9,12,14,21) 83.505 -DE/DX = 0.0 ! ! D95 D(9,12,14,23) 105.0648 -DE/DX = 0.0 ! ! D96 D(13,12,14,19) 169.3941 -DE/DX = 0.0 ! ! D97 D(13,12,14,21) -158.4383 -DE/DX = 0.0 ! ! D98 D(13,12,14,23) -136.8785 -DE/DX = 0.0 ! ! D99 D(12,14,19,10) -53.7675 -DE/DX = 0.0 ! ! D100 D(12,14,19,20) -18.5706 -DE/DX = 0.0 ! ! D101 D(23,14,19,10) -172.7517 -DE/DX = 0.0 ! ! D102 D(23,14,19,20) -137.5548 -DE/DX = 0.0 ! ! D103 D(12,14,21,17) 4.0289 -DE/DX = 0.0 ! ! D104 D(1,15,17,3) -0.0086 -DE/DX = 0.0 ! ! D105 D(1,15,17,7) 27.0342 -DE/DX = 0.0 ! ! D106 D(1,15,17,8) 27.3712 -DE/DX = 0.0 ! ! D107 D(1,15,17,18) -75.64 -DE/DX = 0.0 ! ! D108 D(1,15,17,21) 133.2199 -DE/DX = 0.0 ! ! D109 D(5,15,17,3) -27.068 -DE/DX = 0.0 ! ! D110 D(5,15,17,7) -0.0253 -DE/DX = 0.0 ! ! D111 D(5,15,17,8) 0.3118 -DE/DX = 0.0 ! ! D112 D(5,15,17,18) -102.6994 -DE/DX = 0.0 ! ! D113 D(5,15,17,21) 106.1604 -DE/DX = 0.0 ! ! D114 D(6,15,17,3) -27.4364 -DE/DX = 0.0 ! ! D115 D(6,15,17,7) -0.3936 -DE/DX = 0.0 ! ! D116 D(6,15,17,8) -0.0566 -DE/DX = 0.0 ! ! D117 D(6,15,17,18) -103.0678 -DE/DX = 0.0 ! ! D118 D(6,15,17,21) 105.7921 -DE/DX = 0.0 ! ! D119 D(16,15,17,3) 75.6193 -DE/DX = 0.0 ! ! D120 D(16,15,17,7) 102.662 -DE/DX = 0.0 ! ! D121 D(16,15,17,8) 102.9991 -DE/DX = 0.0 ! ! D122 D(16,15,17,18) -0.0121 -DE/DX = 0.0 ! ! D123 D(16,15,17,21) -151.1522 -DE/DX = 0.0 ! ! D124 D(20,15,17,3) -133.2318 -DE/DX = 0.0 ! ! D125 D(20,15,17,7) -106.1891 -DE/DX = 0.0 ! ! D126 D(20,15,17,8) -105.852 -DE/DX = 0.0 ! ! D127 D(20,15,17,18) 151.1368 -DE/DX = 0.0 ! ! D128 D(20,15,17,21) -0.0034 -DE/DX = 0.0 ! ! D129 D(1,15,20,10) -15.7662 -DE/DX = 0.0 ! ! D130 D(1,15,20,19) -104.6151 -DE/DX = 0.0 ! ! D131 D(1,15,20,22) 75.554 -DE/DX = 0.0 ! ! D132 D(5,15,20,10) -22.2565 -DE/DX = 0.0 ! ! D133 D(5,15,20,19) -111.1054 -DE/DX = 0.0 ! ! D134 D(5,15,20,22) 69.0637 -DE/DX = 0.0 ! ! D135 D(6,15,20,10) -45.5788 -DE/DX = 0.0 ! ! D136 D(6,15,20,19) -134.4278 -DE/DX = 0.0 ! ! D137 D(6,15,20,22) 45.7413 -DE/DX = 0.0 ! ! D138 D(16,15,20,10) -117.5007 -DE/DX = 0.0 ! ! D139 D(16,15,20,19) 153.6504 -DE/DX = 0.0 ! ! D140 D(16,15,20,22) -26.1805 -DE/DX = 0.0 ! ! D141 D(17,15,20,10) 89.4197 -DE/DX = 0.0 ! ! D142 D(17,15,20,19) 0.5707 -DE/DX = 0.0 ! ! D143 D(17,15,20,22) -179.2602 -DE/DX = 0.0 ! ! D144 D(3,17,21,14) 15.7166 -DE/DX = 0.0 ! ! D145 D(3,17,21,19) 104.6014 -DE/DX = 0.0 ! ! D146 D(3,17,21,23) -75.5697 -DE/DX = 0.0 ! ! D147 D(7,17,21,14) 22.2335 -DE/DX = 0.0 ! ! D148 D(7,17,21,19) 111.1183 -DE/DX = 0.0 ! ! D149 D(7,17,21,23) -69.0528 -DE/DX = 0.0 ! ! D150 D(8,17,21,14) 45.5616 -DE/DX = 0.0 ! ! D151 D(8,17,21,19) 134.4463 -DE/DX = 0.0 ! ! D152 D(8,17,21,23) -45.7248 -DE/DX = 0.0 ! ! D153 D(15,17,21,14) -89.4498 -DE/DX = 0.0 ! ! D154 D(15,17,21,19) -0.565 -DE/DX = 0.0 ! ! D155 D(15,17,21,23) 179.2639 -DE/DX = 0.0 ! ! D156 D(18,17,21,14) 117.4778 -DE/DX = 0.0 ! ! D157 D(18,17,21,19) -153.6374 -DE/DX = 0.0 ! ! D158 D(18,17,21,23) 26.1914 -DE/DX = 0.0 ! ! D159 D(14,19,20,15) 62.0106 -DE/DX = 0.0 ! ! D160 D(14,19,20,22) -118.1229 -DE/DX = 0.0 ! ! D161 D(21,19,20,15) -0.9241 -DE/DX = 0.0 ! ! D162 D(21,19,20,22) 178.9424 -DE/DX = 0.0 ! ! D163 D(10,19,21,17) -62.0449 -DE/DX = 0.0 ! ! D164 D(10,19,21,23) 118.0902 -DE/DX = 0.0 ! ! D165 D(20,19,21,17) 0.922 -DE/DX = 0.0 ! ! D166 D(20,19,21,23) -178.9429 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306616 -0.698958 -0.663222 2 1 0 -2.915017 -1.255632 -1.390430 3 6 0 -2.306858 0.697752 -0.663748 4 1 0 -2.915561 1.253651 -1.391293 5 6 0 -1.370379 -1.355576 0.134706 6 1 0 -1.211143 -2.441375 0.031586 7 6 0 -1.370556 1.355331 0.133566 8 1 0 -1.212097 2.441336 0.029715 9 6 0 -0.965713 -0.760585 1.439157 10 1 0 0.045019 -1.145248 1.745399 11 1 0 -1.692829 -1.129887 2.215795 12 6 0 -0.965712 0.761471 1.438545 13 1 0 -1.692654 1.131275 2.215106 14 1 0 0.044893 1.146639 1.744284 15 6 0 0.291960 -0.705125 -1.099660 16 1 0 -0.066266 -1.347188 -1.907919 17 6 0 0.291853 0.705129 -1.099681 18 1 0 -0.066236 1.347077 -1.908292 19 8 0 2.077223 0.000106 0.274004 20 6 0 1.425099 -1.139764 -0.238320 21 6 0 1.424945 1.139941 -0.238383 22 8 0 1.886073 -2.218705 0.098041 23 8 0 1.885863 2.218902 0.097925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099486 0.000000 3 C 1.396709 2.171090 0.000000 4 H 2.171079 2.509283 1.099484 0.000000 5 C 1.394410 2.173002 2.393883 3.394750 0.000000 6 H 2.172289 2.516208 3.396792 4.310782 1.102247 7 C 2.393989 3.394857 1.394554 2.173148 2.710908 8 H 3.396996 4.310954 2.172436 2.516277 3.801660 9 C 2.494357 3.471516 2.889226 3.983780 1.489752 10 H 3.395706 4.313632 3.838224 4.935442 2.154512 11 H 2.975092 3.809779 3.465409 4.493040 2.117981 12 C 2.889343 3.983917 2.494467 3.471619 2.519056 13 H 3.465757 4.493483 2.975397 3.810065 3.258275 14 H 3.838217 4.935424 3.395710 4.313651 3.294665 15 C 2.634979 3.266849 2.985287 3.769621 2.170280 16 H 2.643605 2.896819 3.278718 3.892268 2.423448 17 C 2.985632 3.770030 2.635031 3.267019 2.921169 18 H 3.279598 3.893305 2.644031 2.897355 3.630284 19 O 4.537084 5.410145 4.537207 5.410404 3.707187 20 C 3.781607 4.491925 4.181502 5.089117 2.828501 21 C 4.181697 5.089327 3.781907 4.492452 3.765719 22 O 4.524135 5.117961 5.163982 6.109915 3.369097 23 O 5.164313 6.110322 4.524705 5.118901 4.835428 6 7 8 9 10 6 H 0.000000 7 C 3.801419 0.000000 8 H 4.882711 1.102406 0.000000 9 C 2.206025 2.519042 3.507069 0.000000 10 H 2.488985 3.294656 4.169831 1.123979 0.000000 11 H 2.592835 3.258197 4.214698 1.126165 1.800451 12 C 3.506849 1.489812 2.206230 1.522057 2.179751 13 H 4.214669 2.118197 2.592900 2.170179 2.902187 14 H 4.169509 2.154405 2.489178 2.179893 2.291887 15 C 2.560000 2.920665 3.665773 2.833798 2.889472 16 H 2.503930 3.629387 4.406844 3.515114 3.660587 17 C 3.665957 2.169623 2.559651 3.189904 3.402837 18 H 4.407528 2.422912 2.503252 4.056688 4.424197 19 O 4.102797 3.707228 4.103523 3.345996 2.758023 20 C 2.952424 3.765566 4.455437 2.945112 2.416566 21 C 4.455072 2.828350 2.952879 3.484449 3.325910 22 O 3.105921 4.835353 5.596365 3.472375 2.693618 23 O 5.595893 3.369168 3.106684 4.336788 4.173773 11 12 13 14 15 11 H 0.000000 12 C 2.170266 0.000000 13 H 2.261162 1.126165 0.000000 14 H 2.902511 1.123900 1.800272 0.000000 15 C 3.887422 3.189847 4.277701 3.402659 0.000000 16 H 4.438237 4.056386 5.078115 4.423813 1.092636 17 C 4.277689 2.833237 3.886860 2.888608 1.410254 18 H 5.078311 3.514727 4.437817 3.659759 2.234664 19 O 4.388705 3.345935 4.388552 2.758012 2.360395 20 C 3.967903 3.484616 4.571357 3.326158 1.488228 21 C 4.571173 2.944582 3.967254 2.415689 2.330176 22 O 4.298715 4.337174 5.339627 4.174399 2.503320 23 O 5.339176 3.471721 4.297811 2.692474 3.539021 16 17 18 19 20 16 H 0.000000 17 C 2.234615 0.000000 18 H 2.694265 1.092784 0.000000 19 O 3.342234 2.360426 3.342328 0.000000 20 C 2.248278 2.330198 3.346232 1.409626 0.000000 21 C 3.346173 1.488219 2.248360 1.409691 2.279705 22 O 2.931731 3.539051 4.533397 2.233970 1.220553 23 O 4.533345 2.503325 2.931838 2.233982 3.406758 21 22 23 21 C 0.000000 22 O 3.406806 0.000000 23 O 1.220534 4.437607 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 2.306721 0.698602 -0.663238 2 1 0 2.915209 1.255181 -1.390446 3 6 0 2.306743 -0.698107 -0.663764 4 1 0 2.915358 -1.254102 -1.391309 5 6 0 1.370587 1.355369 0.134690 6 1 0 1.211522 2.441192 0.031570 7 6 0 1.370338 -1.355539 0.133550 8 1 0 1.211707 -2.441519 0.029700 9 6 0 0.965828 0.760441 1.439142 10 1 0 -0.044844 1.145263 1.745384 11 1 0 1.693002 1.129628 2.215779 12 6 0 0.965587 -0.761615 1.438529 13 1 0 1.692471 -1.131533 2.215090 14 1 0 -0.045079 -1.146624 1.744268 15 6 0 -0.291854 0.705179 -1.099675 16 1 0 0.066473 1.347186 -1.907935 17 6 0 -0.291969 -0.705075 -1.099697 18 1 0 0.066019 -1.347079 -1.908308 19 8 0 -2.077228 0.000229 0.273988 20 6 0 -1.424925 1.139997 -0.238335 21 6 0 -1.425130 -1.139708 -0.238398 22 8 0 -1.885729 2.219010 0.098026 23 8 0 -1.886218 -2.218597 0.097909 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201157 0.8808966 0.6754188 ********************************************************************** 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 -- -1.55552 -1.45666 -1.44455 -1.36909 -1.23230 Alpha occ. eigenvalues -- -1.19015 -1.18106 -0.97162 -0.89234 -0.86950 Alpha occ. eigenvalues -- -0.83225 -0.81024 -0.67966 -0.66424 -0.65437 Alpha occ. eigenvalues -- -0.64683 -0.63202 -0.59049 -0.58328 -0.57026 Alpha occ. eigenvalues -- -0.55531 -0.54825 -0.54273 -0.52982 -0.52328 Alpha occ. eigenvalues -- -0.48020 -0.46965 -0.45538 -0.45529 -0.44546 Alpha occ. eigenvalues -- -0.43243 -0.42542 -0.36667 -0.34277 Alpha virt. eigenvalues -- -0.04043 -0.02011 0.03383 0.05261 0.06311 Alpha virt. eigenvalues -- 0.06703 0.09316 0.10607 0.11562 0.11888 Alpha virt. eigenvalues -- 0.12346 0.12752 0.13246 0.13831 0.14307 Alpha virt. eigenvalues -- 0.14671 0.14738 0.15449 0.15533 0.15767 Alpha virt. eigenvalues -- 0.15896 0.16386 0.17565 0.18170 0.19089 Alpha virt. eigenvalues -- 0.19533 0.22628 0.22980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148996 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859911 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148972 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859912 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080550 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861877 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 C 4.080646 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861889 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151535 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892481 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897100 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151512 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897122 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892503 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205342 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829382 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205157 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829384 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264553 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677308 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.677296 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263311 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263262 Mulliken atomic charges: 1 1 C -0.148996 2 H 0.140089 3 C -0.148972 4 H 0.140088 5 C -0.080550 6 H 0.138123 7 C -0.080646 8 H 0.138111 9 C -0.151535 10 H 0.107519 11 H 0.102900 12 C -0.151512 13 H 0.102878 14 H 0.107497 15 C -0.205342 16 H 0.170618 17 C -0.205157 18 H 0.170616 19 O -0.264553 20 C 0.322692 21 C 0.322704 22 O -0.263311 23 O -0.263262 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008906 3 C -0.008884 5 C 0.057572 7 C 0.057465 9 C 0.058883 12 C 0.058864 15 C -0.034724 17 C -0.034541 19 O -0.264553 20 C 0.322692 21 C 0.322704 22 O -0.263311 23 O -0.263262 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2741 Y= -0.0013 Z= -1.7782 Tot= 5.5657 N-N= 4.705627377079D+02 E-N=-8.432778458955D+02 KE=-4.715028829906D+01 1|1|UNPC-CHWS-122|FTS|RAM1|ZDO|C10H10O3|YY2809|09-Nov-2011|0||# opt=(t s,modredundant) am1 geom=connectivity||exo_opt3||0,1|C,-2.3066164547,- 0.698957622,-0.6632218714|H,-2.9150165587,-1.2556320576,-1.3904303609| C,-2.3068578055,0.6977516322,-0.6637478227|H,-2.9155606358,1.253651226 1,-1.3912933236|C,-1.3703787717,-1.3555763991,0.1347060297|H,-1.211142 6897,-2.4413745872,0.0315858955|C,-1.3705563306,1.3553314316,0.1335659 538|H,-1.2120968491,2.4413358746,0.0297153806|C,-0.9657128684,-0.76058 52179,1.4391573523|H,0.0450191871,-1.1452476188,1.7453994993|H,-1.6928 289233,-1.1298867175,2.2157950449|C,-0.9657116823,0.7614714961,1.43854 48152|H,-1.6926543531,1.1312748015,2.2151061105|H,0.0448927335,1.14663 94561,1.7442841534|C,0.2919600287,-0.7051247881,-1.0996596659|H,-0.066 2657016,-1.3471883045,-1.9079189374|C,0.2918525629,0.7051289726,-1.099 6807764|H,-0.0662361536,1.3470770069,-1.9082919994|O,2.0772225787,0.00 01064958,0.2740035525|C,1.4250990537,-1.1397641487,-0.2383195966|C,1.4 249447857,1.1399412976,-0.2383825286|O,1.8860734274,-2.2187047335,0.09 80414495|O,1.8858630603,2.2189019639,0.0979246357||Version=IA32W-G09Re vB.01|State=1-A|HF=-0.0504198|RMSD=3.985e-009|RMSF=4.563e-005|Dipole=- 2.0749762,0.0001736,-0.6995786|PG=C01 [X(C10H10O3)]||@ MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 09 14:33:29 2011.