Entering Link 1 = C:\G09W\l1.exe PID= 5692. 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 11-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=700MW %chk=\\ic.ac.uk\homes\ajg110\3rdyearlab\Physical\mal_hexadine_TS\Endo Product\EN DO_PART_2.chk -------------------------------- # opt=(ts,modredundant) hf/3-21g -------------------------------- 1/5=1,18=120,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------------------------- ENDO_PART_2_mal_anhyd_diene_endo_TS_freeze_opt_part_2_321G ---------------------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.38248 -0.7772 -0.51758 H 3.31458 -1.11776 -0.07883 H 2.34797 -1.17384 -1.52326 C 2.37324 0.78295 -0.52879 H 2.33436 1.16431 -1.54031 H 3.30094 1.14079 -0.09479 C 1.26195 -1.3576 0.32505 H 1.10313 -2.41721 0.25152 C 0.82054 -0.69063 1.43813 H 0.27837 -1.21651 2.19909 C 0.81481 0.70511 1.42995 H 0.26999 1.2356 2.18581 C 1.24502 1.36229 0.30543 H 1.0827 2.42096 0.2246 C -1.45191 -1.15147 -0.22464 C -0.34445 -0.68423 -1.08798 C -0.34559 0.68641 -1.08239 C -1.45977 1.14244 -0.2188 O -2.00267 -0.00695 0.35187 H 0.06385 -1.32153 -1.83722 H 0.05201 1.32848 -1.83366 O -1.86216 -2.24595 0.00807 O -1.87592 2.23392 0.01718 The following ModRedundant input section has been read: B 7 16 D B 13 17 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.085 estimate D2E/DX2 ! ! R2 R(1,3) 1.0816 estimate D2E/DX2 ! ! R3 R(1,4) 1.5602 estimate D2E/DX2 ! ! R4 R(1,7) 1.5174 estimate D2E/DX2 ! ! R5 R(1,16) 2.7875 estimate D2E/DX2 ! ! R6 R(1,20) 2.7228 estimate D2E/DX2 ! ! R7 R(3,16) 2.771 estimate D2E/DX2 ! ! R8 R(4,5) 1.0817 estimate D2E/DX2 ! ! R9 R(4,6) 1.0849 estimate D2E/DX2 ! ! R10 R(4,13) 1.518 estimate D2E/DX2 ! ! R11 R(4,17) 2.7763 estimate D2E/DX2 ! ! R12 R(4,21) 2.7182 estimate D2E/DX2 ! ! R13 R(5,17) 2.7605 estimate D2E/DX2 ! ! R14 R(7,8) 1.074 estimate D2E/DX2 ! ! R15 R(7,9) 1.3706 estimate D2E/DX2 ! ! R16 R(7,15) 2.7766 estimate D2E/DX2 ! ! R17 R(7,16) 2.2429 calc D2E/DXDY, step= 0.0026 ! ! R18 R(7,20) 2.4723 estimate D2E/DX2 ! ! R19 R(8,16) 2.6254 estimate D2E/DX2 ! ! R20 R(9,10) 1.0722 estimate D2E/DX2 ! ! R21 R(9,11) 1.3958 estimate D2E/DX2 ! ! R22 R(9,15) 2.8533 estimate D2E/DX2 ! ! R23 R(9,16) 2.7818 estimate D2E/DX2 ! ! R24 R(11,12) 1.0722 estimate D2E/DX2 ! ! R25 R(11,13) 1.3717 estimate D2E/DX2 ! ! R26 R(11,17) 2.7674 estimate D2E/DX2 ! ! R27 R(11,18) 2.8431 estimate D2E/DX2 ! ! R28 R(13,14) 1.0741 estimate D2E/DX2 ! ! R29 R(13,17) 2.2165 calc D2E/DXDY, step= 0.0026 ! ! R30 R(13,18) 2.7639 estimate D2E/DX2 ! ! R31 R(13,21) 2.4495 estimate D2E/DX2 ! ! R32 R(14,17) 2.5994 estimate D2E/DX2 ! ! R33 R(14,18) 2.8802 estimate D2E/DX2 ! ! R34 R(15,16) 1.4799 estimate D2E/DX2 ! ! R35 R(15,19) 1.3949 estimate D2E/DX2 ! ! R36 R(15,22) 1.1918 estimate D2E/DX2 ! ! R37 R(16,17) 1.3707 estimate D2E/DX2 ! ! R38 R(16,20) 1.065 estimate D2E/DX2 ! ! R39 R(17,18) 1.4816 estimate D2E/DX2 ! ! R40 R(17,21) 1.0652 estimate D2E/DX2 ! ! R41 R(18,19) 1.3934 estimate D2E/DX2 ! ! R42 R(18,23) 1.1917 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.7553 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.775 estimate D2E/DX2 ! ! A3 A(2,1,7) 106.844 estimate D2E/DX2 ! ! A4 A(2,1,16) 159.0031 estimate D2E/DX2 ! ! A5 A(2,1,20) 149.8554 estimate D2E/DX2 ! ! A6 A(3,1,4) 111.0893 estimate D2E/DX2 ! ! A7 A(3,1,7) 110.6403 estimate D2E/DX2 ! ! A8 A(3,1,20) 56.557 estimate D2E/DX2 ! ! A9 A(4,1,7) 112.4637 estimate D2E/DX2 ! ! A10 A(4,1,16) 87.6723 estimate D2E/DX2 ! ! A11 A(4,1,20) 101.0333 estimate D2E/DX2 ! ! A12 A(1,4,5) 111.0671 estimate D2E/DX2 ! ! A13 A(1,4,6) 108.7763 estimate D2E/DX2 ! ! A14 A(1,4,13) 112.4621 estimate D2E/DX2 ! ! A15 A(1,4,17) 88.4219 estimate D2E/DX2 ! ! A16 A(1,4,21) 102.0751 estimate D2E/DX2 ! ! A17 A(5,4,6) 106.7707 estimate D2E/DX2 ! ! A18 A(5,4,13) 110.6474 estimate D2E/DX2 ! ! A19 A(5,4,21) 56.6087 estimate D2E/DX2 ! ! A20 A(6,4,13) 106.8459 estimate D2E/DX2 ! ! A21 A(6,4,17) 158.2222 estimate D2E/DX2 ! ! A22 A(6,4,21) 148.8783 estimate D2E/DX2 ! ! A23 A(1,7,8) 116.6517 estimate D2E/DX2 ! ! A24 A(1,7,9) 120.1759 estimate D2E/DX2 ! ! A25 A(1,7,15) 125.6922 estimate D2E/DX2 ! ! A26 A(8,7,9) 119.2151 estimate D2E/DX2 ! ! A27 A(8,7,15) 85.1327 estimate D2E/DX2 ! ! A28 A(8,7,20) 83.2721 estimate D2E/DX2 ! ! A29 A(9,7,20) 123.1675 estimate D2E/DX2 ! ! A30 A(15,7,20) 49.6174 estimate D2E/DX2 ! ! A31 A(7,9,10) 120.0364 estimate D2E/DX2 ! ! A32 A(7,9,11) 118.8925 estimate D2E/DX2 ! ! A33 A(10,9,11) 119.508 estimate D2E/DX2 ! ! A34 A(10,9,15) 86.081 estimate D2E/DX2 ! ! A35 A(10,9,16) 115.7129 estimate D2E/DX2 ! ! A36 A(11,9,15) 98.9067 estimate D2E/DX2 ! ! A37 A(11,9,16) 89.4648 estimate D2E/DX2 ! ! A38 A(9,11,12) 119.5191 estimate D2E/DX2 ! ! A39 A(9,11,13) 118.8561 estimate D2E/DX2 ! ! A40 A(9,11,17) 90.0163 estimate D2E/DX2 ! ! A41 A(9,11,18) 99.2359 estimate D2E/DX2 ! ! A42 A(12,11,13) 120.0179 estimate D2E/DX2 ! ! A43 A(12,11,17) 115.4845 estimate D2E/DX2 ! ! A44 A(12,11,18) 85.7667 estimate D2E/DX2 ! ! A45 A(4,13,11) 120.0511 estimate D2E/DX2 ! ! A46 A(4,13,14) 116.559 estimate D2E/DX2 ! ! A47 A(4,13,18) 126.3511 estimate D2E/DX2 ! ! A48 A(11,13,14) 119.1126 estimate D2E/DX2 ! ! A49 A(11,13,21) 123.8174 estimate D2E/DX2 ! ! A50 A(14,13,21) 82.7778 estimate D2E/DX2 ! ! A51 A(18,13,21) 49.9573 estimate D2E/DX2 ! ! A52 A(7,15,19) 111.4083 estimate D2E/DX2 ! ! A53 A(7,15,22) 103.2749 estimate D2E/DX2 ! ! A54 A(9,15,19) 86.6223 estimate D2E/DX2 ! ! A55 A(9,15,22) 107.9808 estimate D2E/DX2 ! ! A56 A(16,15,19) 106.1129 estimate D2E/DX2 ! ! A57 A(16,15,22) 131.4113 estimate D2E/DX2 ! ! A58 A(19,15,22) 122.4734 estimate D2E/DX2 ! ! A59 A(1,16,8) 48.2561 estimate D2E/DX2 ! ! A60 A(1,16,9) 53.4458 estimate D2E/DX2 ! ! A61 A(1,16,15) 127.0251 estimate D2E/DX2 ! ! A62 A(1,16,17) 91.9102 estimate D2E/DX2 ! ! A63 A(3,16,7) 49.4588 estimate D2E/DX2 ! ! A64 A(3,16,8) 55.0948 estimate D2E/DX2 ! ! A65 A(3,16,9) 74.6522 estimate D2E/DX2 ! ! A66 A(3,16,15) 139.7264 estimate D2E/DX2 ! ! A67 A(3,16,17) 100.2614 estimate D2E/DX2 ! ! A68 A(3,16,20) 53.9311 estimate D2E/DX2 ! ! A69 A(7,16,17) 107.3524 estimate D2E/DX2 ! ! A70 A(8,16,9) 45.9149 estimate D2E/DX2 ! ! A71 A(8,16,15) 84.6389 estimate D2E/DX2 ! ! A72 A(8,16,17) 131.1812 estimate D2E/DX2 ! ! A73 A(8,16,20) 75.6736 estimate D2E/DX2 ! ! A74 A(9,16,17) 89.9396 estimate D2E/DX2 ! ! A75 A(9,16,20) 118.4839 estimate D2E/DX2 ! ! A76 A(15,16,17) 108.2233 estimate D2E/DX2 ! ! A77 A(15,16,20) 120.5555 estimate D2E/DX2 ! ! A78 A(17,16,20) 126.9839 estimate D2E/DX2 ! ! A79 A(4,17,11) 53.7094 estimate D2E/DX2 ! ! A80 A(4,17,14) 48.5811 estimate D2E/DX2 ! ! A81 A(4,17,16) 91.9927 estimate D2E/DX2 ! ! A82 A(4,17,18) 127.5544 estimate D2E/DX2 ! ! A83 A(5,17,11) 75.0694 estimate D2E/DX2 ! ! A84 A(5,17,13) 49.7884 estimate D2E/DX2 ! ! A85 A(5,17,14) 55.5592 estimate D2E/DX2 ! ! A86 A(5,17,16) 99.8829 estimate D2E/DX2 ! ! A87 A(5,17,18) 140.6673 estimate D2E/DX2 ! ! A88 A(5,17,21) 54.2887 estimate D2E/DX2 ! ! A89 A(11,17,14) 46.2622 estimate D2E/DX2 ! ! A90 A(11,17,16) 90.5792 estimate D2E/DX2 ! ! A91 A(11,17,21) 118.6637 estimate D2E/DX2 ! ! A92 A(13,17,16) 107.8715 estimate D2E/DX2 ! ! A93 A(14,17,16) 131.9803 estimate D2E/DX2 ! ! A94 A(14,17,21) 75.3635 estimate D2E/DX2 ! ! A95 A(16,17,18) 108.1071 estimate D2E/DX2 ! ! A96 A(16,17,21) 126.8377 estimate D2E/DX2 ! ! A97 A(18,17,21) 120.414 estimate D2E/DX2 ! ! A98 A(11,18,14) 43.3461 estimate D2E/DX2 ! ! A99 A(11,18,19) 86.9802 estimate D2E/DX2 ! ! A100 A(11,18,23) 107.7839 estimate D2E/DX2 ! ! A101 A(13,18,19) 111.668 estimate D2E/DX2 ! ! A102 A(13,18,23) 103.3751 estimate D2E/DX2 ! ! A103 A(14,18,19) 130.3207 estimate D2E/DX2 ! ! A104 A(14,18,23) 82.6003 estimate D2E/DX2 ! ! A105 A(17,18,19) 106.1304 estimate D2E/DX2 ! ! A106 A(17,18,23) 131.294 estimate D2E/DX2 ! ! A107 A(19,18,23) 122.5721 estimate D2E/DX2 ! ! A108 A(15,19,18) 110.7158 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 117.2086 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.0204 estimate D2E/DX2 ! ! D3 D(2,1,4,13) -118.1697 estimate D2E/DX2 ! ! D4 D(2,1,4,17) -166.3891 estimate D2E/DX2 ! ! D5 D(2,1,4,21) 175.8285 estimate D2E/DX2 ! ! D6 D(3,1,4,5) -0.0137 estimate D2E/DX2 ! ! D7 D(3,1,4,6) -117.2426 estimate D2E/DX2 ! ! D8 D(3,1,4,13) 124.608 estimate D2E/DX2 ! ! D9 D(3,1,4,17) 76.3886 estimate D2E/DX2 ! ! D10 D(3,1,4,21) 58.6062 estimate D2E/DX2 ! ! D11 D(7,1,4,5) -124.6443 estimate D2E/DX2 ! ! D12 D(7,1,4,6) 118.1267 estimate D2E/DX2 ! ! D13 D(7,1,4,13) -0.0227 estimate D2E/DX2 ! ! D14 D(7,1,4,17) -48.242 estimate D2E/DX2 ! ! D15 D(7,1,4,21) -66.0244 estimate D2E/DX2 ! ! D16 D(16,1,4,5) -76.1198 estimate D2E/DX2 ! ! D17 D(16,1,4,6) 166.6513 estimate D2E/DX2 ! ! D18 D(16,1,4,13) 48.5019 estimate D2E/DX2 ! ! D19 D(16,1,4,17) 0.2825 estimate D2E/DX2 ! ! D20 D(16,1,4,21) -17.4999 estimate D2E/DX2 ! ! D21 D(20,1,4,5) -58.2378 estimate D2E/DX2 ! ! D22 D(20,1,4,6) -175.4668 estimate D2E/DX2 ! ! D23 D(20,1,4,13) 66.3838 estimate D2E/DX2 ! ! D24 D(20,1,4,17) 18.1644 estimate D2E/DX2 ! ! D25 D(20,1,4,21) 0.3821 estimate D2E/DX2 ! ! D26 D(2,1,7,8) -70.5432 estimate D2E/DX2 ! ! D27 D(2,1,7,9) 86.9072 estimate D2E/DX2 ! ! D28 D(2,1,7,15) -174.6452 estimate D2E/DX2 ! ! D29 D(3,1,7,8) 45.3 estimate D2E/DX2 ! ! D30 D(3,1,7,9) -157.2497 estimate D2E/DX2 ! ! D31 D(3,1,7,15) -58.8021 estimate D2E/DX2 ! ! D32 D(4,1,7,8) 170.1772 estimate D2E/DX2 ! ! D33 D(4,1,7,9) -32.3724 estimate D2E/DX2 ! ! D34 D(4,1,7,15) 66.0752 estimate D2E/DX2 ! ! D35 D(2,1,16,8) -6.6621 estimate D2E/DX2 ! ! D36 D(2,1,16,9) 53.3925 estimate D2E/DX2 ! ! D37 D(2,1,16,15) 27.2506 estimate D2E/DX2 ! ! D38 D(2,1,16,17) 141.9003 estimate D2E/DX2 ! ! D39 D(4,1,16,8) -149.1348 estimate D2E/DX2 ! ! D40 D(4,1,16,9) -89.0802 estimate D2E/DX2 ! ! D41 D(4,1,16,15) -115.2221 estimate D2E/DX2 ! ! D42 D(4,1,16,17) -0.5724 estimate D2E/DX2 ! ! D43 D(1,4,13,11) 32.5249 estimate D2E/DX2 ! ! D44 D(1,4,13,14) -170.899 estimate D2E/DX2 ! ! D45 D(1,4,13,18) -66.3269 estimate D2E/DX2 ! ! D46 D(5,4,13,11) 157.3772 estimate D2E/DX2 ! ! D47 D(5,4,13,14) -46.0467 estimate D2E/DX2 ! ! D48 D(5,4,13,18) 58.5254 estimate D2E/DX2 ! ! D49 D(6,4,13,11) -86.7566 estimate D2E/DX2 ! ! D50 D(6,4,13,14) 69.8195 estimate D2E/DX2 ! ! D51 D(6,4,13,18) 174.3916 estimate D2E/DX2 ! ! D52 D(1,4,17,11) 88.6808 estimate D2E/DX2 ! ! D53 D(1,4,17,14) 148.9455 estimate D2E/DX2 ! ! D54 D(1,4,17,16) -0.5744 estimate D2E/DX2 ! ! D55 D(1,4,17,18) 114.1983 estimate D2E/DX2 ! ! D56 D(6,4,17,11) -54.3479 estimate D2E/DX2 ! ! D57 D(6,4,17,14) 5.9168 estimate D2E/DX2 ! ! D58 D(6,4,17,16) -143.6031 estimate D2E/DX2 ! ! D59 D(6,4,17,18) -28.8303 estimate D2E/DX2 ! ! D60 D(1,7,9,10) -160.0648 estimate D2E/DX2 ! ! D61 D(1,7,9,11) 34.2572 estimate D2E/DX2 ! ! D62 D(8,7,9,10) -3.1869 estimate D2E/DX2 ! ! D63 D(8,7,9,11) -168.8649 estimate D2E/DX2 ! ! D64 D(20,7,9,10) 98.6509 estimate D2E/DX2 ! ! D65 D(20,7,9,11) -67.0272 estimate D2E/DX2 ! ! D66 D(1,7,15,19) -89.5674 estimate D2E/DX2 ! ! D67 D(1,7,15,22) 137.1947 estimate D2E/DX2 ! ! D68 D(8,7,15,19) 150.8857 estimate D2E/DX2 ! ! D69 D(8,7,15,22) 17.6478 estimate D2E/DX2 ! ! D70 D(20,7,15,19) -123.8136 estimate D2E/DX2 ! ! D71 D(20,7,15,22) 102.9485 estimate D2E/DX2 ! ! D72 D(16,7,20,1) 115.6207 estimate D2E/DX2 ! ! D73 D(7,9,11,12) 165.8778 estimate D2E/DX2 ! ! D74 D(7,9,11,13) 0.3201 estimate D2E/DX2 ! ! D75 D(7,9,11,17) 46.2336 estimate D2E/DX2 ! ! D76 D(7,9,11,18) 75.5267 estimate D2E/DX2 ! ! D77 D(10,9,11,12) 0.1228 estimate D2E/DX2 ! ! D78 D(10,9,11,13) -165.435 estimate D2E/DX2 ! ! D79 D(10,9,11,17) -119.5214 estimate D2E/DX2 ! ! D80 D(10,9,11,18) -90.2283 estimate D2E/DX2 ! ! D81 D(15,9,11,12) 90.6501 estimate D2E/DX2 ! ! D82 D(15,9,11,13) -74.9076 estimate D2E/DX2 ! ! D83 D(15,9,11,17) -28.9941 estimate D2E/DX2 ! ! D84 D(15,9,11,18) 0.299 estimate D2E/DX2 ! ! D85 D(16,9,11,12) 119.678 estimate D2E/DX2 ! ! D86 D(16,9,11,13) -45.8798 estimate D2E/DX2 ! ! D87 D(16,9,11,17) 0.0338 estimate D2E/DX2 ! ! D88 D(16,9,11,18) 29.3269 estimate D2E/DX2 ! ! D89 D(10,9,15,19) 84.5501 estimate D2E/DX2 ! ! D90 D(10,9,15,22) -38.5637 estimate D2E/DX2 ! ! D91 D(11,9,15,19) -34.7241 estimate D2E/DX2 ! ! D92 D(11,9,15,22) -157.8379 estimate D2E/DX2 ! ! D93 D(10,9,16,1) -144.8114 estimate D2E/DX2 ! ! D94 D(10,9,16,3) -136.5723 estimate D2E/DX2 ! ! D95 D(10,9,16,8) -80.6452 estimate D2E/DX2 ! ! D96 D(10,9,16,17) 122.7656 estimate D2E/DX2 ! ! D97 D(10,9,16,20) -104.0877 estimate D2E/DX2 ! ! D98 D(11,9,16,1) 92.3548 estimate D2E/DX2 ! ! D99 D(11,9,16,3) 100.5939 estimate D2E/DX2 ! ! D100 D(11,9,16,8) 156.5211 estimate D2E/DX2 ! ! D101 D(11,9,16,17) -0.0682 estimate D2E/DX2 ! ! D102 D(11,9,16,20) 133.0786 estimate D2E/DX2 ! ! D103 D(9,11,13,4) -34.718 estimate D2E/DX2 ! ! D104 D(9,11,13,14) 169.2984 estimate D2E/DX2 ! ! D105 D(9,11,13,21) 67.7706 estimate D2E/DX2 ! ! D106 D(12,11,13,4) 159.7979 estimate D2E/DX2 ! ! D107 D(12,11,13,14) 3.8143 estimate D2E/DX2 ! ! D108 D(12,11,13,21) -97.7135 estimate D2E/DX2 ! ! D109 D(9,11,17,4) -92.1154 estimate D2E/DX2 ! ! D110 D(9,11,17,5) -100.144 estimate D2E/DX2 ! ! D111 D(9,11,17,14) -156.4362 estimate D2E/DX2 ! ! D112 D(9,11,17,16) -0.0685 estimate D2E/DX2 ! ! D113 D(9,11,17,21) -133.6075 estimate D2E/DX2 ! ! D114 D(12,11,17,4) 144.7944 estimate D2E/DX2 ! ! D115 D(12,11,17,5) 136.7658 estimate D2E/DX2 ! ! D116 D(12,11,17,14) 80.4737 estimate D2E/DX2 ! ! D117 D(12,11,17,16) -123.1586 estimate D2E/DX2 ! ! D118 D(12,11,17,21) 103.3023 estimate D2E/DX2 ! ! D119 D(9,11,18,14) -145.1633 estimate D2E/DX2 ! ! D120 D(9,11,18,19) 33.9929 estimate D2E/DX2 ! ! D121 D(9,11,18,23) 157.3079 estimate D2E/DX2 ! ! D122 D(12,11,18,14) 95.5937 estimate D2E/DX2 ! ! D123 D(12,11,18,19) -85.2501 estimate D2E/DX2 ! ! D124 D(12,11,18,23) 38.0649 estimate D2E/DX2 ! ! D125 D(4,13,18,19) 88.5436 estimate D2E/DX2 ! ! D126 D(4,13,18,23) -137.8332 estimate D2E/DX2 ! ! D127 D(21,13,18,19) 123.6319 estimate D2E/DX2 ! ! D128 D(21,13,18,23) -102.7449 estimate D2E/DX2 ! ! D129 D(17,13,21,4) -115.2117 estimate D2E/DX2 ! ! D130 D(13,14,17,18) 112.9213 estimate D2E/DX2 ! ! D131 D(19,15,16,1) 102.1889 estimate D2E/DX2 ! ! D132 D(19,15,16,3) 127.9368 estimate D2E/DX2 ! ! D133 D(19,15,16,8) 126.9045 estimate D2E/DX2 ! ! D134 D(19,15,16,17) -4.8054 estimate D2E/DX2 ! ! D135 D(19,15,16,20) -163.2168 estimate D2E/DX2 ! ! D136 D(22,15,16,1) -77.2509 estimate D2E/DX2 ! ! D137 D(22,15,16,3) -51.5029 estimate D2E/DX2 ! ! D138 D(22,15,16,8) -52.5352 estimate D2E/DX2 ! ! D139 D(22,15,16,17) 175.7548 estimate D2E/DX2 ! ! D140 D(22,15,16,20) 17.3434 estimate D2E/DX2 ! ! D141 D(7,15,19,18) 65.0295 estimate D2E/DX2 ! ! D142 D(9,15,19,18) 78.6331 estimate D2E/DX2 ! ! D143 D(16,15,19,18) 8.3385 estimate D2E/DX2 ! ! D144 D(22,15,19,18) -172.1596 estimate D2E/DX2 ! ! D145 D(1,16,17,4) 0.3216 estimate D2E/DX2 ! ! D146 D(1,16,17,5) 21.5576 estimate D2E/DX2 ! ! D147 D(1,16,17,11) -53.3852 estimate D2E/DX2 ! ! D148 D(1,16,17,13) -29.216 estimate D2E/DX2 ! ! D149 D(1,16,17,14) -30.4547 estimate D2E/DX2 ! ! D150 D(1,16,17,18) -130.4494 estimate D2E/DX2 ! ! D151 D(1,16,17,21) 73.9831 estimate D2E/DX2 ! ! D152 D(3,16,17,4) -20.6438 estimate D2E/DX2 ! ! D153 D(3,16,17,5) 0.5922 estimate D2E/DX2 ! ! D154 D(3,16,17,11) -74.3507 estimate D2E/DX2 ! ! D155 D(3,16,17,13) -50.1814 estimate D2E/DX2 ! ! D156 D(3,16,17,14) -51.4201 estimate D2E/DX2 ! ! D157 D(3,16,17,18) -151.4148 estimate D2E/DX2 ! ! D158 D(3,16,17,21) 53.0177 estimate D2E/DX2 ! ! D159 D(7,16,17,4) 29.8999 estimate D2E/DX2 ! ! D160 D(7,16,17,5) 51.1359 estimate D2E/DX2 ! ! D161 D(7,16,17,11) -23.8069 estimate D2E/DX2 ! ! D162 D(7,16,17,13) 0.3623 estimate D2E/DX2 ! ! D163 D(7,16,17,14) -0.8764 estimate D2E/DX2 ! ! D164 D(7,16,17,18) -100.8711 estimate D2E/DX2 ! ! D165 D(7,16,17,21) 103.5614 estimate D2E/DX2 ! ! D166 D(8,16,17,4) 31.4571 estimate D2E/DX2 ! ! D167 D(8,16,17,5) 52.6931 estimate D2E/DX2 ! ! D168 D(8,16,17,11) -22.2498 estimate D2E/DX2 ! ! D169 D(8,16,17,13) 1.9195 estimate D2E/DX2 ! ! D170 D(8,16,17,14) 0.6808 estimate D2E/DX2 ! ! D171 D(8,16,17,18) -99.3139 estimate D2E/DX2 ! ! D172 D(8,16,17,21) 105.1186 estimate D2E/DX2 ! ! D173 D(9,16,17,4) 53.7412 estimate D2E/DX2 ! ! D174 D(9,16,17,5) 74.9772 estimate D2E/DX2 ! ! D175 D(9,16,17,11) 0.0344 estimate D2E/DX2 ! ! D176 D(9,16,17,13) 24.2036 estimate D2E/DX2 ! ! D177 D(9,16,17,14) 22.965 estimate D2E/DX2 ! ! D178 D(9,16,17,18) -77.0298 estimate D2E/DX2 ! ! D179 D(9,16,17,21) 127.4027 estimate D2E/DX2 ! ! D180 D(15,16,17,4) 130.5092 estimate D2E/DX2 ! ! D181 D(15,16,17,5) 151.7453 estimate D2E/DX2 ! ! D182 D(15,16,17,11) 76.8024 estimate D2E/DX2 ! ! D183 D(15,16,17,13) 100.9717 estimate D2E/DX2 ! ! D184 D(15,16,17,14) 99.733 estimate D2E/DX2 ! ! D185 D(15,16,17,18) -0.2617 estimate D2E/DX2 ! ! D186 D(15,16,17,21) -155.8292 estimate D2E/DX2 ! ! D187 D(20,16,17,4) -72.8597 estimate D2E/DX2 ! ! D188 D(20,16,17,5) -51.6237 estimate D2E/DX2 ! ! D189 D(20,16,17,11) -126.5665 estimate D2E/DX2 ! ! D190 D(20,16,17,13) -102.3973 estimate D2E/DX2 ! ! D191 D(20,16,17,14) -103.6359 estimate D2E/DX2 ! ! D192 D(20,16,17,18) 156.3694 estimate D2E/DX2 ! ! D193 D(20,16,17,21) 0.8018 estimate D2E/DX2 ! ! D194 D(4,17,18,19) -102.0693 estimate D2E/DX2 ! ! D195 D(4,17,18,23) 77.2366 estimate D2E/DX2 ! ! D196 D(5,17,18,19) -127.9113 estimate D2E/DX2 ! ! D197 D(5,17,18,23) 51.3946 estimate D2E/DX2 ! ! D198 D(16,17,18,19) 5.2409 estimate D2E/DX2 ! ! D199 D(16,17,18,23) -175.4531 estimate D2E/DX2 ! ! D200 D(21,17,18,19) 162.668 estimate D2E/DX2 ! ! D201 D(21,17,18,23) -18.0261 estimate D2E/DX2 ! ! D202 D(11,18,19,15) -78.6522 estimate D2E/DX2 ! ! D203 D(13,18,19,15) -64.5634 estimate D2E/DX2 ! ! D204 D(14,18,19,15) -77.8925 estimate D2E/DX2 ! ! D205 D(17,18,19,15) -8.4933 estimate D2E/DX2 ! ! D206 D(23,18,19,15) 172.1255 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 2.382484 -0.777200 -0.517585 2 1 0 3.314585 -1.117763 -0.078835 3 1 0 2.347973 -1.173836 -1.523256 4 6 0 2.373244 0.782954 -0.528794 5 1 0 2.334358 1.164309 -1.540311 6 1 0 3.300940 1.140786 -0.094785 7 6 0 1.261953 -1.357600 0.325050 8 1 0 1.103134 -2.417206 0.251516 9 6 0 0.820542 -0.690629 1.438126 10 1 0 0.278372 -1.216506 2.199095 11 6 0 0.814812 0.705110 1.429947 12 1 0 0.269988 1.235597 2.185812 13 6 0 1.245023 1.362293 0.305429 14 1 0 1.082700 2.420958 0.224596 15 6 0 -1.451907 -1.151473 -0.224644 16 6 0 -0.344447 -0.684228 -1.087982 17 6 0 -0.345587 0.686413 -1.082392 18 6 0 -1.459772 1.142444 -0.218797 19 8 0 -2.002666 -0.006951 0.351872 20 1 0 0.063853 -1.321528 -1.837217 21 1 0 0.052013 1.328477 -1.833658 22 8 0 -1.862161 -2.245947 0.008065 23 8 0 -1.875921 2.233924 0.017175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085033 0.000000 3 H 1.081613 1.738918 0.000000 4 C 1.560222 2.168251 2.195136 0.000000 5 H 2.194935 2.881772 2.338247 1.081716 0.000000 6 H 2.168177 2.258646 2.882039 1.084908 1.739074 7 C 1.517395 2.105693 2.151615 2.558514 3.315064 8 H 2.217627 2.586155 2.499082 3.530310 4.189726 9 C 2.504388 2.950231 3.366945 2.907079 3.821455 10 H 3.464192 3.797012 4.259221 3.978405 4.886564 11 C 2.906496 3.442114 3.821313 2.504284 3.367835 12 H 3.977731 4.465030 4.886775 3.463764 4.260363 13 C 2.559023 3.252909 3.315499 1.518039 2.152348 14 H 3.531074 4.194750 4.192666 2.217241 2.502141 15 C 3.863735 4.768840 4.015717 4.297243 4.629214 16 C 2.787499 3.820320 2.770976 3.138656 3.285983 17 C 3.146990 4.202266 3.303053 2.776299 2.760468 18 C 4.305490 5.284185 4.643888 3.862298 4.017748 19 O 4.536384 5.449089 4.879118 4.533003 4.874627 20 H 2.722824 3.701443 2.310322 3.387344 3.379753 21 H 3.405440 4.439355 3.410184 2.718157 2.306968 22 O 4.522227 5.298967 4.606474 5.234608 5.624774 23 O 5.242791 6.179351 5.641546 4.523141 4.614790 6 7 8 9 10 6 H 0.000000 7 C 3.252025 0.000000 8 H 4.196377 1.073962 0.000000 9 C 3.443294 1.370632 2.113994 0.000000 10 H 4.467060 2.121175 2.432073 1.072179 0.000000 11 C 2.948805 2.382332 3.349729 1.395774 2.138215 12 H 3.794309 3.342319 4.216468 2.138338 2.452153 13 C 2.106188 2.720017 3.782545 2.382787 3.342243 14 H 2.580975 3.784142 4.838282 3.350128 4.216246 15 C 5.278339 2.776632 2.890855 2.853279 2.978691 16 C 4.195946 2.242902 2.625445 2.781809 3.387639 17 C 3.805126 2.956868 3.675671 3.099857 3.844292 18 C 4.762328 3.735476 4.411439 3.362348 3.798946 19 O 5.444726 3.533088 3.932607 3.101269 3.174648 20 H 4.424679 2.472274 2.577483 3.420304 4.043372 21 H 3.689774 3.652258 4.413949 3.920714 4.774021 22 O 6.175609 3.263392 2.980197 3.414818 3.231446 23 O 5.292200 4.779131 5.528354 4.224101 4.615975 11 12 13 14 15 11 C 0.000000 12 H 1.072185 0.000000 13 C 1.371682 2.121930 0.000000 14 H 2.113947 2.431450 1.074084 0.000000 15 C 3.364905 3.804381 3.724705 4.403216 0.000000 16 C 3.100662 3.844604 2.942151 3.660845 1.479911 17 C 2.767440 3.370711 2.216507 2.599398 2.310303 18 C 2.843124 2.963595 2.763886 2.880167 2.293938 19 O 3.099591 3.173676 3.524837 3.928159 1.394861 20 H 3.917340 4.771387 3.631664 4.392644 2.219648 21 H 3.409042 4.026447 2.449512 2.547987 3.316754 22 O 4.230445 4.627071 4.770997 5.522598 1.191778 23 O 3.401947 3.210073 3.253172 2.971775 3.420406 16 17 18 19 20 16 C 0.000000 17 C 1.370653 0.000000 18 C 2.310013 1.481610 0.000000 19 O 2.298168 2.298647 1.393380 0.000000 20 H 1.064994 2.183856 3.318414 3.284924 0.000000 21 H 2.182704 1.065239 2.219883 3.283538 2.650034 22 O 2.437979 3.476755 3.419733 2.269591 2.822968 23 O 3.475974 2.438393 1.191718 2.269275 4.454518 21 22 23 21 H 0.000000 22 O 4.453371 0.000000 23 O 2.821764 4.479901 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 -2.382484 0.777200 -0.517585 2 1 0 -3.314585 1.117763 -0.078835 3 1 0 -2.347973 1.173836 -1.523256 4 6 0 -2.373244 -0.782954 -0.528794 5 1 0 -2.334358 -1.164309 -1.540311 6 1 0 -3.300940 -1.140786 -0.094785 7 6 0 -1.261953 1.357600 0.325050 8 1 0 -1.103134 2.417206 0.251516 9 6 0 -0.820542 0.690629 1.438126 10 1 0 -0.278372 1.216506 2.199095 11 6 0 -0.814812 -0.705110 1.429947 12 1 0 -0.269988 -1.235597 2.185812 13 6 0 -1.245023 -1.362293 0.305429 14 1 0 -1.082700 -2.420958 0.224596 15 6 0 1.451907 1.151473 -0.224644 16 6 0 0.344447 0.684228 -1.087982 17 6 0 0.345587 -0.686413 -1.082392 18 6 0 1.459772 -1.142444 -0.218797 19 8 0 2.002666 0.006951 0.351872 20 1 0 -0.063853 1.321528 -1.837217 21 1 0 -0.052013 -1.328477 -1.833658 22 8 0 1.862161 2.245947 0.008065 23 8 0 1.875921 -2.233924 0.017175 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366682 0.8949333 0.6725009 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6783903641 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610353564 A.U. after 16 cycles Convg = 0.4515D-08 -V/T = 2.0019 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52164 -20.46640 -20.46561 -11.35038 -11.34937 Alpha occ. eigenvalues -- -11.22488 -11.22414 -11.22342 -11.22244 -11.20315 Alpha occ. eigenvalues -- -11.20280 -11.19509 -11.19446 -1.50180 -1.43494 Alpha occ. eigenvalues -- -1.38478 -1.18291 -1.11686 -1.05028 -1.04830 Alpha occ. eigenvalues -- -0.94030 -0.88080 -0.85120 -0.83638 -0.79753 Alpha occ. eigenvalues -- -0.73424 -0.69772 -0.69374 -0.68641 -0.65459 Alpha occ. eigenvalues -- -0.65382 -0.63339 -0.61823 -0.61771 -0.60765 Alpha occ. eigenvalues -- -0.57960 -0.57125 -0.55912 -0.53482 -0.51234 Alpha occ. eigenvalues -- -0.50144 -0.48349 -0.46600 -0.45945 -0.43654 Alpha occ. eigenvalues -- -0.36225 -0.32441 Alpha virt. eigenvalues -- 0.07332 0.09482 0.18735 0.22035 0.23637 Alpha virt. eigenvalues -- 0.26846 0.27712 0.28227 0.31405 0.32333 Alpha virt. eigenvalues -- 0.32827 0.32981 0.36294 0.36594 0.36869 Alpha virt. eigenvalues -- 0.38869 0.41138 0.41335 0.42253 0.45869 Alpha virt. eigenvalues -- 0.47904 0.48334 0.56223 0.57583 0.64954 Alpha virt. eigenvalues -- 0.66577 0.68646 0.70544 0.84616 0.86102 Alpha virt. eigenvalues -- 0.87242 0.92472 0.93684 0.94048 0.96623 Alpha virt. eigenvalues -- 0.96731 0.99861 1.00617 1.02599 1.03183 Alpha virt. eigenvalues -- 1.05222 1.09009 1.09036 1.10974 1.13431 Alpha virt. eigenvalues -- 1.15747 1.16349 1.17345 1.20258 1.23254 Alpha virt. eigenvalues -- 1.27345 1.27462 1.27716 1.29189 1.30507 Alpha virt. eigenvalues -- 1.31551 1.34020 1.35598 1.36663 1.38065 Alpha virt. eigenvalues -- 1.39602 1.41426 1.45460 1.49119 1.52618 Alpha virt. eigenvalues -- 1.59546 1.62081 1.69703 1.73426 1.77594 Alpha virt. eigenvalues -- 1.83155 1.87401 1.91089 1.91426 1.94412 Alpha virt. eigenvalues -- 1.94528 1.99519 2.03825 2.04686 2.09430 Alpha virt. eigenvalues -- 2.14121 2.16347 2.42505 2.46463 2.52192 Alpha virt. eigenvalues -- 2.61852 3.24436 3.57056 3.76519 3.94593 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.441633 0.396656 0.387067 0.231190 -0.037131 -0.042519 2 H 0.396656 0.473654 -0.026075 -0.042610 0.002070 -0.005567 3 H 0.387067 -0.026075 0.495475 -0.036985 -0.004331 0.002054 4 C 0.231190 -0.042610 -0.036985 5.441074 0.387101 0.396870 5 H -0.037131 0.002070 -0.004331 0.387101 0.496162 -0.026072 6 H -0.042519 -0.005567 0.002054 0.396870 -0.026072 0.473175 7 C 0.267048 -0.051992 -0.045931 -0.062003 0.003002 0.003445 8 H -0.031404 -0.001003 -0.001014 0.002129 -0.000045 -0.000017 9 C -0.103364 -0.000999 0.003966 0.010220 -0.000349 0.000041 10 H 0.001765 -0.000040 -0.000021 0.000026 0.000001 -0.000005 11 C 0.010112 0.000049 -0.000345 -0.103369 0.004004 -0.001008 12 H 0.000024 -0.000005 0.000001 0.001772 -0.000021 -0.000041 13 C -0.061999 0.003452 0.002993 0.266839 -0.046104 -0.051712 14 H 0.002139 -0.000016 -0.000045 -0.031471 -0.000974 -0.001043 15 C 0.000354 -0.000020 0.000051 -0.000006 0.000000 0.000002 16 C -0.031230 0.001565 -0.003327 -0.005672 0.001122 0.000034 17 C -0.005241 0.000030 0.001078 -0.032816 -0.003387 0.001615 18 C -0.000003 0.000002 0.000000 0.000430 0.000058 -0.000021 19 O -0.000011 0.000000 0.000000 -0.000012 0.000000 0.000000 20 H -0.001126 0.000018 0.002367 -0.000226 -0.000144 0.000008 21 H -0.000221 0.000008 -0.000146 -0.001289 0.002450 0.000019 22 O 0.000014 0.000000 0.000001 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000014 0.000001 0.000000 7 8 9 10 11 12 1 C 0.267048 -0.031404 -0.103364 0.001765 0.010112 0.000024 2 H -0.051992 -0.001003 -0.000999 -0.000040 0.000049 -0.000005 3 H -0.045931 -0.001014 0.003966 -0.000021 -0.000345 0.000001 4 C -0.062003 0.002129 0.010220 0.000026 -0.103369 0.001772 5 H 0.003002 -0.000045 -0.000349 0.000001 0.004004 -0.000021 6 H 0.003445 -0.000017 0.000041 -0.000005 -0.001008 -0.000041 7 C 5.476841 0.395487 0.439941 -0.035572 -0.108282 0.002511 8 H 0.395487 0.412150 -0.037493 -0.001855 0.003331 -0.000031 9 C 0.439941 -0.037493 5.308341 0.401377 0.407881 -0.032202 10 H -0.035572 -0.001855 0.401377 0.395679 -0.032229 -0.001396 11 C -0.108282 0.003331 0.407881 -0.032229 5.309640 0.401349 12 H 0.002511 -0.000031 -0.032202 -0.001396 0.401349 0.395592 13 C -0.041293 0.000052 -0.108521 0.002496 0.438384 -0.035710 14 H 0.000058 0.000001 0.003367 -0.000031 -0.037549 -0.001862 15 C -0.015677 0.001438 -0.021449 0.000626 0.002623 0.000056 16 C 0.048958 -0.011631 -0.015868 0.000995 -0.030754 -0.000163 17 C -0.020089 0.000562 -0.030109 -0.000165 -0.017638 0.000982 18 C 0.001805 -0.000043 0.002663 0.000059 -0.022249 0.000687 19 O -0.001003 0.000035 0.002709 -0.000199 0.002832 -0.000216 20 H -0.008575 -0.000088 0.000210 -0.000005 0.000045 0.000000 21 H 0.000762 -0.000007 0.000055 0.000000 0.000223 -0.000006 22 O -0.001907 0.002080 -0.001900 0.000270 0.000120 0.000000 23 O 0.000004 0.000000 0.000119 0.000000 -0.001978 0.000316 13 14 15 16 17 18 1 C -0.061999 0.002139 0.000354 -0.031230 -0.005241 -0.000003 2 H 0.003452 -0.000016 -0.000020 0.001565 0.000030 0.000002 3 H 0.002993 -0.000045 0.000051 -0.003327 0.001078 0.000000 4 C 0.266839 -0.031471 -0.000006 -0.005672 -0.032816 0.000430 5 H -0.046104 -0.000974 0.000000 0.001122 -0.003387 0.000058 6 H -0.051712 -0.001043 0.000002 0.000034 0.001615 -0.000021 7 C -0.041293 0.000058 -0.015677 0.048958 -0.020089 0.001805 8 H 0.000052 0.000001 0.001438 -0.011631 0.000562 -0.000043 9 C -0.108521 0.003367 -0.021449 -0.015868 -0.030109 0.002663 10 H 0.002496 -0.000031 0.000626 0.000995 -0.000165 0.000059 11 C 0.438384 -0.037549 0.002623 -0.030754 -0.017638 -0.022249 12 H -0.035710 -0.001862 0.000056 -0.000163 0.000982 0.000687 13 C 5.490076 0.395522 0.001901 -0.021725 0.047685 -0.017165 14 H 0.395522 0.412797 -0.000047 0.000630 -0.012434 0.001475 15 C 0.001901 -0.000047 4.383899 0.141459 -0.071560 -0.082721 16 C -0.021725 0.000630 0.141459 6.007777 0.177385 -0.071434 17 C 0.047685 -0.012434 -0.071560 0.177385 6.015061 0.139908 18 C -0.017165 0.001475 -0.082721 -0.071434 0.139908 4.384877 19 O -0.000996 0.000037 0.189573 -0.106462 -0.106845 0.190259 20 H 0.000749 -0.000008 -0.022310 0.388154 -0.024422 0.002102 21 H -0.009573 -0.000116 0.002080 -0.024412 0.387945 -0.022186 22 O 0.000004 0.000000 0.576805 -0.083351 0.003741 -0.001269 23 O -0.001840 0.002137 -0.001257 0.003737 -0.083312 0.576471 19 20 21 22 23 1 C -0.000011 -0.001126 -0.000221 0.000014 0.000000 2 H 0.000000 0.000018 0.000008 0.000000 0.000000 3 H 0.000000 0.002367 -0.000146 0.000001 0.000000 4 C -0.000012 -0.000226 -0.001289 0.000000 0.000014 5 H 0.000000 -0.000144 0.002450 0.000000 0.000001 6 H 0.000000 0.000008 0.000019 0.000000 0.000000 7 C -0.001003 -0.008575 0.000762 -0.001907 0.000004 8 H 0.000035 -0.000088 -0.000007 0.002080 0.000000 9 C 0.002709 0.000210 0.000055 -0.001900 0.000119 10 H -0.000199 -0.000005 0.000000 0.000270 0.000000 11 C 0.002832 0.000045 0.000223 0.000120 -0.001978 12 H -0.000216 0.000000 -0.000006 0.000000 0.000316 13 C -0.000996 0.000749 -0.009573 0.000004 -0.001840 14 H 0.000037 -0.000008 -0.000116 0.000000 0.002137 15 C 0.189573 -0.022310 0.002080 0.576805 -0.001257 16 C -0.106462 0.388154 -0.024412 -0.083351 0.003737 17 C -0.106845 -0.024422 0.387945 0.003741 -0.083312 18 C 0.190259 0.002102 -0.022186 -0.001269 0.576471 19 O 8.630517 0.001390 0.001387 -0.045230 -0.045248 20 H 0.001390 0.374635 -0.000083 -0.000979 -0.000002 21 H 0.001387 -0.000083 0.374526 -0.000002 -0.000941 22 O -0.045230 -0.000979 -0.000002 8.142374 -0.000001 23 O -0.045248 -0.000002 -0.000941 -0.000001 8.141890 Mulliken atomic charges: 1 1 C -0.423755 2 H 0.250823 3 H 0.223166 4 C -0.421208 5 H 0.222588 6 H 0.250743 7 C -0.247538 8 H 0.267368 9 C -0.228638 10 H 0.268223 11 C -0.225191 12 H 0.268363 13 C -0.253515 14 H 0.267434 15 C 0.914180 16 C -0.365787 17 C -0.367976 18 C 0.916297 19 O -0.712518 20 H 0.288291 21 H 0.289528 22 O -0.590769 23 O -0.590109 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050233 4 C 0.052123 7 C 0.019830 9 C 0.039586 11 C 0.043171 13 C 0.013919 15 C 0.914180 16 C -0.077496 17 C -0.078448 18 C 0.916297 19 O -0.712518 22 O -0.590769 23 O -0.590109 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1863.6367 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3262 Y= -0.0368 Z= -2.2622 Tot= 6.7185 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1200 YY= -85.0888 ZZ= -71.4732 XY= -0.0684 XZ= -0.5092 YZ= 0.0610 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5593 YY= -4.5282 ZZ= 9.0875 XY= -0.0684 XZ= -0.5092 YZ= 0.0610 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.1458 YYY= -0.2852 ZZZ= 0.4107 XYY= -31.8343 XXY= 0.1697 XXZ= -12.6482 XZZ= 9.4406 YZZ= 0.0088 YYZ= -2.8681 XYZ= 0.0177 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.8551 YYYY= -860.8688 ZZZZ= -368.2943 XXXY= 0.2939 XXXZ= -4.7336 YYYX= -0.6555 YYYZ= 0.3601 ZZZX= 24.6531 ZZZY= -0.0151 XXYY= -394.5810 XXZZ= -276.8338 YYZZ= -179.7488 XXYZ= 0.1127 YYXZ= 2.2822 ZZXY= -0.1349 N-N= 8.246783903641D+02 E-N=-3.066507963345D+03 KE= 6.044466096308D+02 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 -0.000000840 0.000024732 -0.000004374 2 1 0.000003318 -0.000000527 -0.000000323 3 1 0.000016494 0.000006257 -0.000006053 4 6 0.000001549 -0.000018178 0.000000398 5 1 -0.000000168 -0.000002455 -0.000004717 6 1 0.000004220 0.000000785 -0.000002977 7 6 -0.000669880 0.000252350 -0.000597645 8 1 0.000016956 -0.000005025 0.000015165 9 6 -0.000009054 0.000021474 0.000007483 10 1 -0.000000515 -0.000001135 0.000002616 11 6 -0.000005337 -0.000009281 -0.000004012 12 1 -0.000001158 0.000001553 0.000002527 13 6 0.000245271 0.000091271 0.000213981 14 1 -0.000004868 -0.000002111 -0.000000623 15 6 -0.000003914 -0.000008861 0.000002053 16 6 0.000622424 -0.000248177 0.000564109 17 6 -0.000217633 -0.000102581 -0.000185357 18 6 -0.000003829 -0.000013291 0.000002327 19 8 0.000003785 0.000006413 -0.000003374 20 1 0.000010168 -0.000006368 0.000018482 21 1 -0.000009541 0.000003837 -0.000012839 22 8 -0.000000538 0.000003365 -0.000004784 23 8 0.000003092 0.000005951 -0.000002064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000669880 RMS 0.000163620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000189431 RMS 0.000023262 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006397 RMS(Int)= 0.00023512 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.382471 -0.777150 -0.517643 2 1 0 3.314561 -1.117722 -0.078877 3 1 0 2.348020 -1.173815 -1.523260 4 6 0 2.373280 0.782963 -0.528777 5 1 0 2.334428 1.164311 -1.540285 6 1 0 3.300960 1.140830 -0.094762 7 6 0 1.261712 -1.357458 0.324821 8 1 0 1.102962 -2.417227 0.251353 9 6 0 0.820456 -0.690517 1.438067 10 1 0 0.278286 -1.216379 2.199045 11 6 0 0.814816 0.705152 1.429956 12 1 0 0.270017 1.235637 2.185840 13 6 0 1.245060 1.362297 0.305454 14 1 0 1.082753 2.420956 0.224628 15 6 0 -1.451931 -1.151553 -0.224571 16 6 0 -0.344313 -0.684355 -1.087873 17 6 0 -0.345510 0.686375 -1.082331 18 6 0 -1.459745 1.142405 -0.218745 19 8 0 -2.002660 -0.007007 0.351939 20 1 0 0.063978 -1.321663 -1.837243 21 1 0 0.052071 1.328448 -1.833640 22 8 0 -1.862235 -2.246010 0.008129 23 8 0 -1.875921 2.233881 0.017200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085033 0.000000 3 H 1.081571 1.738848 0.000000 4 C 1.560180 2.168185 2.195134 0.000000 5 H 2.194852 2.881675 2.338227 1.081705 0.000000 6 H 2.168201 2.258648 2.882062 1.084908 1.739043 7 C 1.517434 2.105858 2.151556 2.558440 3.314915 8 H 2.217736 2.586298 2.499099 3.530372 4.189736 9 C 2.504436 2.950285 3.366970 2.907040 3.821397 10 H 3.464234 3.797056 4.259245 3.978365 4.886512 11 C 2.906528 3.442117 3.821350 2.504296 3.367845 12 H 3.977763 4.465029 4.886817 3.463780 4.260386 13 C 2.558990 3.252851 3.315506 1.518042 2.152365 14 H 3.531023 4.194679 4.192660 2.217228 2.502153 15 C 3.863769 4.768839 4.015808 4.297340 4.629346 16 C 2.787315 3.820110 2.770883 3.138618 3.286015 17 C 3.146850 4.202120 3.303004 2.776252 2.760474 18 C 4.305422 5.284103 4.643890 3.862305 4.017798 19 O 4.536372 5.449049 4.879163 4.533053 4.874714 20 H 2.722728 3.701316 2.310258 3.387390 3.379821 21 H 3.405313 4.439233 3.410138 2.718130 2.306979 22 O 4.522335 5.299040 4.606626 5.234743 5.624932 23 O 5.242736 6.179287 5.641551 4.523159 4.614844 6 7 8 9 10 6 H 0.000000 7 C 3.252080 0.000000 8 H 4.196517 1.074108 0.000000 9 C 3.443297 1.370706 2.114149 0.000000 10 H 4.467051 2.121261 2.432207 1.072179 0.000000 11 C 2.948812 2.382310 3.349833 1.395704 2.138140 12 H 3.794305 3.342303 4.216569 2.138274 2.452065 13 C 2.106169 2.719875 3.782581 2.382676 3.342142 14 H 2.580926 3.783977 4.838299 3.350000 4.216124 15 C 5.278431 2.776344 2.890659 2.853184 2.978552 16 C 4.195900 2.242339 2.625067 2.781563 3.387405 17 C 3.805071 2.956433 3.675477 3.099631 3.844090 18 C 4.762319 3.735118 4.411286 3.362134 3.798727 19 O 5.444764 3.532786 3.932450 3.101103 3.174444 20 H 4.424722 2.471916 2.577204 3.420272 4.043345 21 H 3.689739 3.651887 4.413802 3.920548 4.773874 22 O 6.175747 3.263259 2.980078 3.414837 3.231421 23 O 5.292201 4.778817 5.528235 4.223910 4.615772 11 12 13 14 15 11 C 0.000000 12 H 1.072185 0.000000 13 C 1.371661 2.121934 0.000000 14 H 2.113904 2.431435 1.074075 0.000000 15 C 3.364960 3.804453 3.724799 4.403320 0.000000 16 C 3.100608 3.844602 2.942150 3.660892 1.479994 17 C 2.767363 3.370683 2.216468 2.599394 2.310389 18 C 2.843068 2.963579 2.763893 2.880203 2.293979 19 O 3.099591 3.173708 3.524888 3.928230 1.394866 20 H 3.917439 4.771523 3.631769 4.392769 2.219826 21 H 3.409009 4.026455 2.449508 2.548008 3.316856 22 O 4.230550 4.627180 4.771117 5.522717 1.191778 23 O 3.401906 3.210069 3.253194 2.971831 3.420436 16 17 18 19 20 16 C 0.000000 17 C 1.370742 0.000000 18 C 2.310114 1.481642 0.000000 19 O 2.298254 2.298707 1.393408 0.000000 20 H 1.065091 2.183985 3.318569 3.285093 0.000000 21 H 2.182811 1.065267 2.219930 3.283614 2.650141 22 O 2.438047 3.476843 3.419770 2.269594 2.823139 23 O 3.476077 2.438422 1.191718 2.269294 4.454668 21 22 23 21 H 0.000000 22 O 4.453474 0.000000 23 O 2.821803 4.479921 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 -2.382370 0.777478 -0.517655 2 1 0 -3.314412 1.118181 -0.078888 3 1 0 -2.347863 1.174138 -1.523271 4 6 0 -2.373398 -0.782637 -0.528789 5 1 0 -2.334600 -1.163990 -1.540297 6 1 0 -3.301128 -1.140373 -0.094774 7 6 0 -1.261528 1.357628 0.324809 8 1 0 -1.102629 2.417374 0.251341 9 6 0 -0.820366 0.690625 1.438055 10 1 0 -0.278122 1.216410 2.199034 11 6 0 -0.814924 -0.705045 1.429945 12 1 0 -0.270199 -1.235607 2.185829 13 6 0 -1.245259 -1.362129 0.305442 14 1 0 -1.083102 -2.420812 0.224616 15 6 0 1.452086 1.151340 -0.224583 16 6 0 0.344402 0.684298 -1.087884 17 6 0 0.345406 -0.686432 -1.082343 18 6 0 1.459577 -1.142619 -0.218756 19 8 0 2.002653 0.006717 0.351928 20 1 0 -0.063800 1.321664 -1.837255 21 1 0 -0.052266 -1.328449 -1.833652 22 8 0 1.862544 2.245739 0.008117 23 8 0 1.875599 -2.234154 0.017189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366952 0.8949519 0.6725073 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6826515299 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610354482 A.U. after 9 cycles Convg = 0.4773D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005286 0.000019645 0.000032494 2 1 -0.000010191 -0.000011586 0.000015261 3 1 0.000014668 0.000008115 -0.000040272 4 6 0.000007440 -0.000001910 -0.000002671 5 1 -0.000006794 0.000009371 -0.000008706 6 1 0.000008750 -0.000008109 -0.000000909 7 6 -0.000678677 0.000144811 -0.000611283 8 1 0.000028005 0.000102584 0.000022155 9 6 -0.000010578 0.000015889 0.000016784 10 1 0.000004257 -0.000008160 0.000000878 11 6 -0.000022205 -0.000053579 0.000046908 12 1 0.000004661 0.000005518 0.000003580 13 6 0.000217259 0.000114310 0.000115652 14 1 -0.000002046 0.000005452 -0.000002542 15 6 0.000012380 0.000002909 -0.000019036 16 6 0.000660506 -0.000276188 0.000575909 17 6 -0.000195593 -0.000080871 -0.000152117 18 6 0.000007933 -0.000032028 -0.000026776 19 8 0.000021761 0.000006760 -0.000020869 20 1 -0.000035301 0.000036209 0.000063391 21 1 -0.000027656 -0.000012454 -0.000004614 22 8 0.000003739 0.000007975 -0.000006296 23 8 0.000002970 0.000005336 0.000003079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000678677 RMS 0.000164822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000177825 RMS 0.000022892 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006162 RMS(Int)= 0.00023536 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.382448 -0.777192 -0.517601 2 1 0 3.314565 -1.117719 -0.078856 3 1 0 2.347905 -1.173833 -1.523281 4 6 0 2.373253 0.783000 -0.528738 5 1 0 2.334307 1.164322 -1.540311 6 1 0 3.300958 1.140827 -0.094743 7 6 0 1.261918 -1.357595 0.325025 8 1 0 1.103073 -2.417200 0.251487 9 6 0 0.820541 -0.690587 1.438118 10 1 0 0.278346 -1.216467 2.199066 11 6 0 0.814896 0.705215 1.430008 12 1 0 0.270066 1.235711 2.185862 13 6 0 1.245256 1.362428 0.305654 14 1 0 1.082819 2.420909 0.224751 15 6 0 -1.451917 -1.151509 -0.224697 16 6 0 -0.344523 -0.684266 -1.088042 17 6 0 -0.345726 0.686282 -1.082503 18 6 0 -1.459722 1.142391 -0.218867 19 8 0 -2.002654 -0.006993 0.351804 20 1 0 0.063797 -1.321557 -1.837234 21 1 0 0.051882 1.328336 -1.833634 22 8 0 -1.862138 -2.245990 0.008040 23 8 0 -1.875834 2.233884 0.017117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085033 0.000000 3 H 1.081624 1.738949 0.000000 4 C 1.560259 2.168224 2.195212 0.000000 5 H 2.194933 2.881748 2.338257 1.081760 0.000000 6 H 2.168240 2.258643 2.882131 1.084908 1.739147 7 C 1.517391 2.105711 2.151598 2.558539 3.315051 8 H 2.217639 2.586208 2.499074 3.530352 4.189723 9 C 2.504374 2.950221 3.366935 2.907042 3.821415 10 H 3.464173 3.797013 4.259198 3.978369 4.886520 11 C 2.906533 3.442108 3.821368 2.504239 3.367816 12 H 3.977769 4.465037 4.886825 3.463726 4.260346 13 C 2.559087 3.252847 3.315638 1.518000 2.152408 14 H 3.531002 4.194611 4.192640 2.217140 2.502134 15 C 3.863711 4.768832 4.015653 4.297289 4.629191 16 C 2.787546 3.820375 2.770971 3.138790 3.286024 17 C 3.147031 4.202316 3.303023 2.776484 2.760559 18 C 4.305382 5.284082 4.643751 3.862238 4.017630 19 O 4.536319 5.449036 4.879018 4.532991 4.874557 20 H 2.722849 3.701477 2.310311 3.387463 3.379788 21 H 3.405397 4.439316 3.410116 2.718255 2.307033 22 O 4.522187 5.298943 4.606400 5.234639 5.624746 23 O 5.242658 6.179214 5.641394 4.523026 4.614632 6 7 8 9 10 6 H 0.000000 7 C 3.252076 0.000000 8 H 4.196442 1.073966 0.000000 9 C 3.443284 1.370653 2.114027 0.000000 10 H 4.467055 2.121170 2.432077 1.072179 0.000000 11 C 2.948750 2.382435 3.349840 1.395837 2.138270 12 H 3.794268 3.342412 4.216570 2.138403 2.452228 13 C 2.106023 2.720142 3.782689 2.382798 3.342249 14 H 2.580858 3.784075 4.838226 3.349994 4.216113 15 C 5.278400 2.776611 2.890796 2.853326 2.978701 16 C 4.196086 2.242941 2.625440 2.781888 3.387667 17 C 3.805336 2.956871 3.675615 3.099915 3.844297 18 C 4.762298 3.735382 4.411331 3.362292 3.798881 19 O 5.444739 3.533026 3.932519 3.101259 3.174613 20 H 4.424795 2.472278 2.577457 3.420338 4.043365 21 H 3.689904 3.652153 4.413816 3.920618 4.773885 22 O 6.175649 3.263350 2.980110 3.414845 3.231437 23 O 5.292113 4.779018 5.528236 4.224004 4.615876 11 12 13 14 15 11 C 0.000000 12 H 1.072185 0.000000 13 C 1.371609 2.121847 0.000000 14 H 2.113772 2.431300 1.073925 0.000000 15 C 3.365102 3.804581 3.725036 4.403302 0.000000 16 C 3.100884 3.844799 2.942574 3.660990 1.479866 17 C 2.767691 3.370947 2.217065 2.599729 2.310187 18 C 2.843202 2.963713 2.764136 2.880264 2.293921 19 O 3.099733 3.173852 3.525104 3.928230 1.394841 20 H 3.917502 4.771527 3.632022 4.392749 2.219591 21 H 3.409080 4.026479 2.449869 2.548234 3.316583 22 O 4.230616 4.627250 4.771284 5.522652 1.191778 23 O 3.401928 3.210092 3.253290 2.971821 3.420389 16 17 18 19 20 16 C 0.000000 17 C 1.370559 0.000000 18 C 2.309938 1.481516 0.000000 19 O 2.298098 2.298537 1.393385 0.000000 20 H 1.064967 2.183745 3.318323 3.284842 0.000000 21 H 2.182570 1.065141 2.219684 3.283346 2.649922 22 O 2.437936 3.476637 3.419730 2.269587 2.822913 23 O 3.475901 2.438332 1.191718 2.269278 4.454430 21 22 23 21 H 0.000000 22 O 4.453205 0.000000 23 O 2.821593 4.479903 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 -2.382339 0.777482 -0.517590 2 1 0 -3.314413 1.118125 -0.078845 3 1 0 -2.347746 1.174119 -1.523270 4 6 0 -2.373337 -0.782711 -0.528726 5 1 0 -2.334437 -1.164038 -1.540300 6 1 0 -3.301086 -1.140422 -0.094732 7 6 0 -1.261737 1.357746 0.325036 8 1 0 -1.102760 2.417332 0.251499 9 6 0 -0.820442 0.690684 1.438129 10 1 0 -0.278182 1.216497 2.199078 11 6 0 -0.814970 -0.705119 1.430019 12 1 0 -0.270206 -1.235682 2.185873 13 6 0 -1.245412 -1.362278 0.305665 14 1 0 -1.083106 -2.420780 0.224762 15 6 0 1.452073 1.151324 -0.224686 16 6 0 0.344621 0.684218 -1.088031 17 6 0 0.345655 -0.686329 -1.082492 18 6 0 1.459594 -1.142577 -0.218856 19 8 0 2.002668 0.006740 0.351815 20 1 0 -0.063620 1.321560 -1.837223 21 1 0 -0.052033 -1.328334 -1.833623 22 8 0 1.862429 2.245754 0.008051 23 8 0 1.875570 -2.234121 0.017128 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366365 0.8949234 0.6724978 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6754708815 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610353805 A.U. after 9 cycles Convg = 0.6297D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006256 0.000038893 -0.000002255 2 1 -0.000001010 -0.000009342 -0.000002431 3 1 0.000022998 0.000017653 -0.000001976 4 6 0.000005609 -0.000020508 -0.000037326 5 1 0.000001829 -0.000000117 0.000030855 6 1 0.000017822 -0.000010111 -0.000018465 7 6 -0.000644156 0.000277761 -0.000499496 8 1 0.000014573 -0.000001277 0.000016098 9 6 0.000008181 -0.000029754 -0.000041990 10 1 -0.000006272 0.000002304 0.000001342 11 6 -0.000003251 -0.000009700 -0.000015098 12 1 -0.000005638 -0.000004582 0.000003792 13 6 0.000253013 -0.000021650 0.000231841 14 1 -0.000014496 0.000114730 -0.000010556 15 6 -0.000021186 -0.000022235 0.000036015 16 6 0.000604580 -0.000225928 0.000528282 17 6 -0.000247449 -0.000122532 -0.000201933 18 6 -0.000030390 -0.000017059 0.000024925 19 8 -0.000014944 0.000003806 0.000016419 20 1 0.000028001 -0.000021519 0.000010010 21 1 0.000037751 0.000046847 -0.000058350 22 8 -0.000002209 0.000004248 -0.000008448 23 8 0.000002899 0.000010070 -0.000001259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000644156 RMS 0.000157371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000178331 RMS 0.000022941 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 --- -0.01704 0.00625 0.00783 0.00878 0.01997 Eigenvalues --- 0.02231 0.02400 0.02525 0.02645 0.02900 Eigenvalues --- 0.02934 0.02979 0.03056 0.03416 0.03439 Eigenvalues --- 0.03529 0.03679 0.03745 0.03886 0.04091 Eigenvalues --- 0.04566 0.04651 0.05188 0.05809 0.05928 Eigenvalues --- 0.06130 0.06804 0.07028 0.07154 0.07668 Eigenvalues --- 0.07830 0.08275 0.08554 0.08874 0.10019 Eigenvalues --- 0.11212 0.11970 0.12597 0.13407 0.13956 Eigenvalues --- 0.15573 0.16314 0.17747 0.21876 0.23203 Eigenvalues --- 0.26096 0.27342 0.28131 0.28221 0.28874 Eigenvalues --- 0.29014 0.31529 0.32385 0.33038 0.35393 Eigenvalues --- 0.35408 0.36955 0.36956 0.38844 0.41970 Eigenvalues --- 0.45498 1.09066 1.09097 Eigenvectors required to have negative eigenvalues: R17 R29 R19 R32 R18 1 0.32257 0.31966 0.23779 0.21518 0.20371 R31 R16 R30 R26 R23 1 0.20209 0.16422 0.15084 0.14669 0.14362 RFO step: Lambda0=2.119937494D-06 Lambda=-2.06693089D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00157679 RMS(Int)= 0.00000437 Iteration 2 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05042 0.00000 0.00000 -0.00016 -0.00016 2.05026 R2 2.04395 -0.00001 0.00000 -0.00002 -0.00002 2.04394 R3 2.94839 -0.00003 0.00000 0.00006 0.00006 2.94845 R4 2.86746 0.00002 0.00000 0.00058 0.00058 2.86804 R5 5.26761 -0.00005 0.00000 -0.00415 -0.00416 5.26345 R6 5.14539 -0.00003 0.00000 -0.00265 -0.00265 5.14274 R7 5.23639 -0.00002 0.00000 -0.00274 -0.00273 5.23365 R8 2.04415 0.00000 0.00000 0.00000 0.00000 2.04415 R9 2.05018 0.00000 0.00000 0.00017 0.00017 2.05035 R10 2.86868 0.00000 0.00000 -0.00065 -0.00064 2.86804 R11 5.24645 0.00001 0.00000 0.00696 0.00696 5.25340 R12 5.13657 0.00001 0.00000 0.00367 0.00367 5.14025 R13 5.21653 0.00001 0.00000 0.00408 0.00408 5.22061 R14 2.02949 0.00005 0.00000 -0.00015 -0.00015 2.02935 R15 2.59012 0.00004 0.00000 -0.00005 -0.00005 2.59007 R16 5.24707 -0.00010 0.00000 -0.00904 -0.00903 5.23804 R17 4.23847 -0.00019 0.00000 -0.01325 -0.01326 4.22522 R18 4.67192 -0.00013 0.00000 -0.00999 -0.00998 4.66194 R19 4.96137 -0.00012 0.00000 -0.01264 -0.01264 4.94873 R20 2.02613 0.00000 0.00000 0.00002 0.00002 2.02614 R21 2.63763 -0.00003 0.00000 0.00059 0.00060 2.63823 R22 5.39192 -0.00003 0.00000 -0.00278 -0.00278 5.38914 R23 5.25686 -0.00007 0.00000 -0.00488 -0.00489 5.25197 R24 2.02614 0.00000 0.00000 0.00001 0.00001 2.02614 R25 2.59210 -0.00002 0.00000 -0.00117 -0.00117 2.59094 R26 5.22970 0.00000 0.00000 0.00798 0.00797 5.23768 R27 5.37273 -0.00001 0.00000 0.00242 0.00242 5.37514 R28 2.02972 -0.00002 0.00000 -0.00002 -0.00002 2.02971 R29 4.18859 0.00006 0.00000 0.02000 0.01999 4.20858 R30 5.22299 0.00003 0.00000 0.01151 0.01151 5.23450 R31 4.62891 0.00005 0.00000 0.01424 0.01424 4.64315 R32 4.91215 0.00004 0.00000 0.01676 0.01676 4.92891 R33 5.44273 0.00002 0.00000 0.01040 0.01041 5.45313 R34 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-1.34129 D179 2.22360 0.00000 0.00000 -0.00294 -0.00294 2.22066 D180 2.27782 0.00002 0.00000 0.00072 0.00072 2.27853 D181 2.64845 0.00002 0.00000 -0.00013 -0.00013 2.64832 D182 1.34046 0.00002 0.00000 0.00205 0.00205 1.34250 D183 1.76229 0.00002 0.00000 0.00138 0.00138 1.76367 D184 1.74067 0.00002 0.00000 0.00126 0.00126 1.74193 D185 -0.00457 0.00003 0.00000 0.00404 0.00404 -0.00053 D186 -2.71973 0.00001 0.00000 -0.00203 -0.00203 -2.72177 D187 -1.27164 -0.00002 0.00000 -0.00271 -0.00271 -1.27435 D188 -0.90100 -0.00002 0.00000 -0.00356 -0.00356 -0.90456 D189 -2.20900 -0.00002 0.00000 -0.00138 -0.00138 -2.21038 D190 -1.78717 -0.00002 0.00000 -0.00205 -0.00204 -1.78921 D191 -1.80879 -0.00002 0.00000 -0.00217 -0.00217 -1.81096 D192 2.72916 -0.00001 0.00000 0.00061 0.00061 2.72977 D193 0.01399 -0.00003 0.00000 -0.00546 -0.00546 0.00853 D194 -1.78145 -0.00001 0.00000 -0.00123 -0.00123 -1.78268 D195 1.34803 0.00000 0.00000 -0.00022 -0.00021 1.34782 D196 -2.23247 -0.00001 0.00000 0.00037 0.00037 -2.23211 D197 0.89701 0.00000 0.00000 0.00139 0.00138 0.89839 D198 0.09147 -0.00002 0.00000 -0.00353 -0.00353 0.08794 D199 -3.06224 -0.00001 0.00000 -0.00251 -0.00251 -3.06475 D200 2.83909 0.00000 0.00000 0.00247 0.00246 2.84156 D201 -0.31461 0.00001 0.00000 0.00348 0.00348 -0.31113 D202 -1.37274 -0.00001 0.00000 -0.00111 -0.00111 -1.37385 D203 -1.12684 -0.00001 0.00000 -0.00252 -0.00251 -1.12936 D204 -1.35948 -0.00001 0.00000 -0.00238 -0.00238 -1.36186 D205 -0.14824 0.00000 0.00000 0.00153 0.00153 -0.14671 D206 3.00416 -0.00001 0.00000 0.00061 0.00061 3.00477 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.010226 0.001800 NO RMS Displacement 0.001577 0.001200 NO Predicted change in Energy=-9.307519D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.381190 -0.776305 -0.517785 2 1 0 3.312235 -1.117750 -0.077690 3 1 0 2.347677 -1.171934 -1.523878 4 6 0 2.374590 0.783899 -0.528470 5 1 0 2.334456 1.166133 -1.539606 6 1 0 3.303750 1.140485 -0.096341 7 6 0 1.257684 -1.355374 0.322348 8 1 0 1.099360 -2.415029 0.249607 9 6 0 0.818908 -0.689432 1.437051 10 1 0 0.275984 -1.215446 2.197400 11 6 0 0.816410 0.706642 1.430924 12 1 0 0.271801 1.236794 2.187183 13 6 0 1.250435 1.365060 0.309351 14 1 0 1.086513 2.423376 0.227301 15 6 0 -1.452280 -1.153519 -0.224017 16 6 0 -0.343787 -0.686459 -1.087274 17 6 0 -0.347383 0.683753 -1.084460 18 6 0 -1.459284 1.140248 -0.219481 19 8 0 -2.002604 -0.009115 0.352162 20 1 0 0.064462 -1.323580 -1.836647 21 1 0 0.051196 1.326365 -1.834809 22 8 0 -1.862411 -2.248054 0.008363 23 8 0 -1.875388 2.231639 0.017194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084949 0.000000 3 H 1.081604 1.739186 0.000000 4 C 1.560254 2.167637 2.194731 0.000000 5 H 2.195305 2.882598 2.338157 1.081716 0.000000 6 H 2.168597 2.258328 2.880836 1.085001 1.738735 7 C 1.517700 2.106580 2.151810 2.558879 3.314259 8 H 2.217521 2.585899 2.499766 3.530546 4.189447 9 C 2.503929 2.948657 3.367053 2.907597 3.821059 10 H 3.463664 3.795313 4.259309 3.978930 4.886147 11 C 2.906051 3.439981 3.821607 2.504619 3.367439 12 H 3.977303 4.462933 4.887044 3.464333 4.260105 13 C 2.558946 3.250411 3.316776 1.517701 2.152514 14 H 3.531190 4.193618 4.193258 2.217705 2.501996 15 C 3.863170 4.766895 4.016174 4.300140 4.631515 16 C 2.785299 3.817299 2.769529 3.140667 3.287809 17 C 3.146109 4.201406 3.301517 2.779980 2.762628 18 C 4.302487 5.280725 4.641184 3.862776 4.016947 19 O 4.534649 5.446225 4.878178 4.534778 4.875458 20 H 2.721421 3.699233 2.309522 3.389614 3.382273 21 H 3.403622 4.437966 3.407638 2.720101 2.307834 22 O 4.522282 5.297354 4.607672 5.237662 5.627306 23 O 5.239502 6.175666 5.638571 4.522832 4.613211 6 7 8 9 10 6 H 0.000000 7 C 3.254381 0.000000 8 H 4.197701 1.073884 0.000000 9 C 3.445914 1.370608 2.113377 0.000000 10 H 4.469790 2.121115 2.431223 1.072188 0.000000 11 C 2.950867 2.382346 3.349687 1.396089 2.138683 12 H 3.796903 3.341991 4.216025 2.138310 2.452264 13 C 2.105023 2.720475 3.783579 2.383036 3.342648 14 H 2.581994 3.783819 4.838474 3.350325 4.216547 15 C 5.281910 2.771852 2.885583 2.851809 2.975565 16 C 4.198118 2.235888 2.618755 2.779224 3.384232 17 C 3.809955 2.951845 3.670866 3.099014 3.842674 18 C 4.764625 3.728756 4.405303 3.358866 3.794965 19 O 5.447947 3.527433 3.926974 3.098507 3.170505 20 H 4.426427 2.466992 2.571911 3.418834 4.041035 21 H 3.692685 3.647008 4.409248 3.918913 4.771796 22 O 6.179189 3.260438 2.976267 3.414663 3.229690 23 O 5.294051 4.772412 5.522197 4.219938 4.611300 11 12 13 14 15 11 C 0.000000 12 H 1.072188 0.000000 13 C 1.371065 2.121422 0.000000 14 H 2.113963 2.431639 1.074074 0.000000 15 C 3.368380 3.807878 3.732611 4.409460 0.000000 16 C 3.102920 3.847066 2.949718 3.666734 1.480579 17 C 2.771659 3.375335 2.227085 2.608268 2.310136 18 C 2.844404 2.966143 2.769978 2.885674 2.293782 19 O 3.102077 3.176871 3.531636 3.933859 1.394454 20 H 3.919725 4.773856 3.638766 4.398198 2.220361 21 H 3.410956 4.029033 2.457049 2.554919 3.317366 22 O 4.234382 4.631012 4.778598 5.528684 1.191727 23 O 3.401474 3.210761 3.256852 2.975528 3.420014 16 17 18 19 20 16 C 0.000000 17 C 1.370220 0.000000 18 C 2.309600 1.480843 0.000000 19 O 2.298357 2.298631 1.393918 0.000000 20 H 1.064965 2.182840 3.317751 3.285037 0.000000 21 H 2.183181 1.065288 2.219341 3.283968 2.649978 22 O 2.438282 3.476358 3.419797 2.269515 2.823395 23 O 3.475765 2.438112 1.191760 2.269221 4.454136 21 22 23 21 H 0.000000 22 O 4.453723 0.000000 23 O 2.821553 4.479720 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 -2.377601 0.787205 -0.517008 2 1 0 -3.307127 1.132300 -0.076548 3 1 0 -2.342238 1.183923 -1.522608 4 6 0 -2.378033 -0.772998 -0.529622 5 1 0 -2.339555 -1.154158 -1.541228 6 1 0 -3.308820 -1.125926 -0.097992 7 6 0 -1.251552 1.360165 0.323910 8 1 0 -1.088448 2.419185 0.252489 9 6 0 -0.815857 0.690873 1.437815 10 1 0 -0.270619 1.213494 2.198847 11 6 0 -0.819653 -0.705189 1.429962 12 1 0 -0.277489 -1.238725 2.185598 13 6 0 -1.256565 -1.360257 0.307548 14 1 0 -1.097410 -2.419198 0.224200 15 6 0 1.457510 1.146772 -0.222537 16 6 0 0.346982 0.685781 -1.086440 17 6 0 0.344401 -0.684436 -1.085320 18 6 0 1.454175 -1.147007 -0.220838 19 8 0 2.002632 -0.000813 0.352260 20 1 0 -0.058341 1.325661 -1.835049 21 1 0 -0.057020 -1.324316 -1.836488 22 8 0 1.872556 2.239158 0.011222 23 8 0 1.865339 -2.240555 0.014513 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365426 0.8948265 0.6724767 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6444378541 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610363612 A.U. after 11 cycles Convg = 0.9061D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121238 0.000203523 -0.000124428 2 1 -0.000070292 -0.000142047 0.000043147 3 1 0.000062605 -0.000026170 -0.000026881 4 6 0.000099739 0.000160568 0.000143897 5 1 -0.000081798 -0.000007709 0.000022884 6 1 0.000080230 -0.000121916 -0.000058995 7 6 0.000134903 0.000000294 0.000069592 8 1 -0.000051894 -0.000084340 -0.000093234 9 6 0.000045879 -0.000122142 -0.000133831 10 1 -0.000041964 0.000052558 -0.000007487 11 6 0.000035749 0.000150467 -0.000006320 12 1 -0.000010027 0.000036998 -0.000022815 13 6 -0.000274770 -0.000152219 -0.000017908 14 1 0.000116710 -0.000013173 0.000081862 15 6 0.000031275 0.000044039 0.000049858 16 6 0.000283228 0.000150420 0.000325213 17 6 -0.000286469 0.000030630 -0.000370384 18 6 -0.000218642 0.000104763 0.000160812 19 8 0.000116759 -0.000030974 -0.000097391 20 1 0.000014642 -0.000118322 0.000022393 21 1 0.000066846 -0.000103260 0.000107031 22 8 0.000032558 -0.000020274 -0.000017219 23 8 0.000035970 0.000008288 -0.000049796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370384 RMS 0.000120909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000108277 RMS 0.000022147 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 --- -0.01702 0.00508 0.00783 0.00876 0.01999 Eigenvalues --- 0.02234 0.02400 0.02524 0.02645 0.02905 Eigenvalues --- 0.02936 0.02977 0.03057 0.03416 0.03439 Eigenvalues --- 0.03532 0.03679 0.03744 0.03897 0.04091 Eigenvalues --- 0.04571 0.04653 0.05188 0.05808 0.05941 Eigenvalues --- 0.06131 0.06809 0.07027 0.07161 0.07672 Eigenvalues --- 0.07829 0.08277 0.08555 0.08910 0.10021 Eigenvalues --- 0.11213 0.11975 0.12592 0.13408 0.13958 Eigenvalues --- 0.15576 0.16311 0.17758 0.21881 0.23211 Eigenvalues --- 0.26103 0.27348 0.28147 0.28230 0.28865 Eigenvalues --- 0.29024 0.31551 0.32375 0.33041 0.35393 Eigenvalues --- 0.35408 0.36955 0.36956 0.38847 0.41969 Eigenvalues --- 0.45499 1.09066 1.09097 Eigenvectors required to have negative eigenvalues: R17 R29 R19 R32 R31 1 0.32158 0.32006 0.23613 0.21795 0.20194 R18 R16 R30 R26 R23 1 0.20171 0.16297 0.15109 0.14713 0.14135 RFO step: Lambda0=1.211565112D-09 Lambda=-2.62419909D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040945 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05026 0.00000 0.00000 -0.00003 -0.00003 2.05023 R2 2.04394 0.00000 0.00000 0.00006 0.00006 2.04399 R3 2.94845 -0.00001 0.00000 -0.00005 -0.00005 2.94840 R4 2.86804 -0.00003 0.00000 -0.00011 -0.00011 2.86793 R5 5.26345 -0.00004 0.00000 -0.00192 -0.00192 5.26153 R6 5.14274 -0.00004 0.00000 -0.00147 -0.00147 5.14127 R7 5.23365 0.00000 0.00000 -0.00046 -0.00046 5.23319 R8 2.04415 0.00001 0.00000 -0.00003 -0.00003 2.04412 R9 2.05035 0.00001 0.00000 0.00005 0.00005 2.05040 R10 2.86804 0.00004 0.00000 0.00009 0.00009 2.86813 R11 5.25340 0.00002 0.00000 0.00150 0.00150 5.25490 R12 5.14025 0.00002 0.00000 0.00064 0.00064 5.14088 R13 5.22061 -0.00002 0.00000 -0.00012 -0.00012 5.22049 R14 2.02935 0.00006 0.00000 0.00019 0.00019 2.02954 R15 2.59007 -0.00001 0.00000 0.00019 0.00019 2.59027 R16 5.23804 -0.00001 0.00000 -0.00245 -0.00245 5.23559 R17 4.22522 -0.00001 0.00000 -0.00352 -0.00352 4.22170 R18 4.66194 -0.00003 0.00000 -0.00296 -0.00296 4.65897 R19 4.94873 0.00001 0.00000 -0.00363 -0.00363 4.94510 R20 2.02614 -0.00001 0.00000 -0.00003 -0.00003 2.02611 R21 2.63823 0.00007 0.00000 0.00017 0.00017 2.63840 R22 5.38914 -0.00005 0.00000 -0.00156 -0.00156 5.38757 R23 5.25197 -0.00005 0.00000 -0.00221 -0.00221 5.24976 R24 2.02614 0.00001 0.00000 0.00002 0.00002 2.02616 R25 2.59094 -0.00011 0.00000 -0.00038 -0.00038 2.59056 R26 5.23768 -0.00001 0.00000 0.00124 0.00124 5.23892 R27 5.37514 0.00001 0.00000 0.00038 0.00038 5.37553 R28 2.02971 -0.00002 0.00000 -0.00003 -0.00003 2.02967 R29 4.20858 0.00000 0.00000 0.00294 0.00294 4.21152 R30 5.23450 0.00000 0.00000 0.00173 0.00173 5.23623 R31 4.64315 -0.00001 0.00000 0.00178 0.00178 4.64493 R32 4.92891 0.00002 0.00000 0.00405 0.00405 4.93296 R33 5.45313 0.00002 0.00000 0.00331 0.00331 5.45644 R34 2.79789 -0.00003 0.00000 0.00005 0.00005 2.79794 R35 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D179 2.22066 -0.00002 0.00000 -0.00094 -0.00094 2.21971 D180 2.27853 0.00000 0.00000 0.00032 0.00032 2.27886 D181 2.64832 0.00000 0.00000 0.00013 0.00013 2.64845 D182 1.34250 0.00001 0.00000 0.00058 0.00058 1.34309 D183 1.76367 0.00000 0.00000 0.00047 0.00047 1.76414 D184 1.74193 0.00001 0.00000 0.00062 0.00062 1.74255 D185 -0.00053 0.00002 0.00000 0.00106 0.00106 0.00053 D186 -2.72177 -0.00001 0.00000 -0.00061 -0.00061 -2.72238 D187 -1.27435 -0.00002 0.00000 -0.00098 -0.00098 -1.27533 D188 -0.90456 -0.00002 0.00000 -0.00117 -0.00117 -0.90573 D189 -2.21038 -0.00001 0.00000 -0.00072 -0.00072 -2.21110 D190 -1.78921 -0.00002 0.00000 -0.00083 -0.00083 -1.79004 D191 -1.81096 -0.00001 0.00000 -0.00068 -0.00068 -1.81164 D192 2.72977 0.00000 0.00000 -0.00024 -0.00024 2.72953 D193 0.00853 -0.00003 0.00000 -0.00191 -0.00191 0.00662 D194 -1.78268 0.00001 0.00000 -0.00006 -0.00006 -1.78274 D195 1.34782 0.00001 0.00000 0.00016 0.00016 1.34798 D196 -2.23211 0.00001 0.00000 0.00018 0.00018 -2.23192 D197 0.89839 0.00001 0.00000 0.00041 0.00041 0.89879 D198 0.08794 -0.00001 0.00000 -0.00094 -0.00094 0.08700 D199 -3.06475 -0.00002 0.00000 -0.00072 -0.00072 -3.06546 D200 2.84156 0.00001 0.00000 0.00059 0.00059 2.84215 D201 -0.31113 0.00001 0.00000 0.00082 0.00082 -0.31032 D202 -1.37385 0.00001 0.00000 0.00001 0.00001 -1.37385 D203 -1.12936 0.00001 0.00000 -0.00007 -0.00007 -1.12942 D204 -1.36186 0.00004 0.00000 0.00009 0.00009 -1.36177 D205 -0.14671 0.00000 0.00000 0.00040 0.00040 -0.14631 D206 3.00477 0.00000 0.00000 0.00020 0.00020 3.00497 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002319 0.001800 NO RMS Displacement 0.000409 0.001200 YES Predicted change in Energy=-1.311464D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.380828 -0.776048 -0.517999 2 1 0 3.311214 -1.118341 -0.077203 3 1 0 2.347946 -1.171512 -1.524209 4 6 0 2.374829 0.784132 -0.528247 5 1 0 2.333919 1.166534 -1.539273 6 1 0 3.304697 1.140027 -0.097006 7 6 0 1.256967 -1.354992 0.321646 8 1 0 1.098562 -2.414722 0.248647 9 6 0 0.818559 -0.689105 1.436653 10 1 0 0.275232 -1.214809 2.196904 11 6 0 0.816502 0.707061 1.431090 12 1 0 0.272035 1.237406 2.187333 13 6 0 1.251012 1.365502 0.309964 14 1 0 1.087740 2.423923 0.228209 15 6 0 -1.451933 -1.153977 -0.223722 16 6 0 -0.343280 -0.686843 -1.086778 17 6 0 -0.347825 0.683380 -1.084765 18 6 0 -1.459468 1.139969 -0.219466 19 8 0 -2.002402 -0.009633 0.352175 20 1 0 0.064828 -1.324191 -1.836169 21 1 0 0.051014 1.325884 -1.834835 22 8 0 -1.861902 -2.248628 0.008350 23 8 0 -1.875559 2.231381 0.017126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084935 0.000000 3 H 1.081634 1.739120 0.000000 4 C 1.560226 2.167870 2.194814 0.000000 5 H 2.195183 2.883298 2.338137 1.081702 0.000000 6 H 2.168436 2.258464 2.880190 1.085027 1.738749 7 C 1.517644 2.105948 2.151994 2.558865 3.313751 8 H 2.217477 2.585075 2.499910 3.530594 4.189053 9 C 2.503779 2.947767 3.367260 2.907445 3.820452 10 H 3.463632 3.794477 4.259659 3.978759 4.885490 11 C 2.906145 3.439568 3.822061 2.504661 3.367006 12 H 3.977414 4.462541 4.887518 3.464329 4.259576 13 C 2.558954 3.250202 3.317212 1.517747 2.152198 14 H 3.531107 4.193417 4.193595 2.217597 2.501596 15 C 3.862575 4.765534 4.016298 4.300362 4.631212 16 C 2.784283 3.815856 2.769286 3.140675 3.287423 17 C 3.145902 4.201184 3.301653 2.780775 2.762566 18 C 4.302106 5.280115 4.641304 3.863134 4.016514 19 O 4.534016 5.445008 4.878145 4.534904 4.874897 20 H 2.720642 3.698021 2.309385 3.389955 3.382401 21 H 3.402971 4.437613 3.407253 2.720439 2.307467 22 O 4.521758 5.295848 4.607791 5.237888 5.627023 23 O 5.239067 6.175124 5.638562 4.523026 4.612590 6 7 8 9 10 6 H 0.000000 7 C 3.254780 0.000000 8 H 4.197946 1.073987 0.000000 9 C 3.446552 1.370711 2.113649 0.000000 10 H 4.470452 2.121331 2.431741 1.072171 0.000000 11 C 2.951890 2.382633 3.350113 1.396179 2.138464 12 H 3.797990 3.342365 4.216596 2.138610 2.452236 13 C 2.105728 2.720526 3.783794 2.382825 3.342259 14 H 2.582451 3.783857 4.838700 3.350185 4.216195 15 C 5.282429 2.770555 2.884031 2.850981 2.974261 16 C 4.198195 2.234026 2.616836 2.778054 3.382879 17 C 3.811183 2.950985 3.669912 3.098664 3.841962 18 C 4.765739 3.727822 4.404370 3.358222 3.793812 19 O 5.448742 3.526246 3.925703 3.097676 3.169083 20 H 4.426490 2.465423 2.569887 3.418013 4.040038 21 H 3.693379 3.645797 4.407991 3.918156 4.770777 22 O 6.179631 3.259461 2.974841 3.414240 3.228914 23 O 5.295200 4.771533 5.521346 4.219309 4.610158 11 12 13 14 15 11 C 0.000000 12 H 1.072200 0.000000 13 C 1.370864 2.121160 0.000000 14 H 2.113790 2.431330 1.074056 0.000000 15 C 3.368630 3.808408 3.733432 4.410845 0.000000 16 C 3.102857 3.847226 2.950385 3.667952 1.480605 17 C 2.772318 3.376062 2.228641 2.610410 2.310050 18 C 2.844606 2.966526 2.770896 2.887425 2.293963 19 O 3.102245 3.177416 3.532347 3.935294 1.394345 20 H 3.919947 4.774231 3.639694 4.399588 2.220253 21 H 3.411039 4.029208 2.457993 2.556686 3.317265 22 O 4.234871 4.631855 4.779450 5.530051 1.191718 23 O 3.401476 3.210910 3.257445 2.977041 3.420251 16 17 18 19 20 16 C 0.000000 17 C 1.370232 0.000000 18 C 2.309837 1.480867 0.000000 19 O 2.298235 2.298409 1.393963 0.000000 20 H 1.065060 2.182942 3.318026 3.284867 0.000000 21 H 2.183146 1.065124 2.219356 3.283768 2.650112 22 O 2.438174 3.476205 3.420006 2.269594 2.822964 23 O 3.475991 2.438123 1.191758 2.269468 4.454425 21 22 23 21 H 0.000000 22 O 4.453506 0.000000 23 O 2.821590 4.480038 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 -2.376794 0.788366 -0.516895 2 1 0 -3.305444 1.134697 -0.075593 3 1 0 -2.341882 1.185195 -1.522499 4 6 0 -2.378707 -0.771808 -0.529528 5 1 0 -2.339711 -1.152866 -1.541138 6 1 0 -3.310378 -1.123642 -0.098848 7 6 0 -1.250033 1.360319 0.323654 8 1 0 -1.086254 2.419342 0.252277 9 6 0 -0.815036 0.690514 1.437649 10 1 0 -0.269068 1.212294 2.198712 11 6 0 -0.820058 -0.705634 1.429951 12 1 0 -0.278306 -1.239889 2.185392 13 6 0 -1.257872 -1.360150 0.307813 14 1 0 -1.099968 -2.419259 0.224442 15 6 0 1.457827 1.146405 -0.221975 16 6 0 0.346840 0.686218 -1.085763 17 6 0 0.344438 -0.684012 -1.085844 18 6 0 1.453730 -1.147554 -0.221225 19 8 0 2.002471 -0.001596 0.352182 20 1 0 -0.058011 1.326772 -1.834186 21 1 0 -0.057635 -1.323338 -1.836903 22 8 0 1.873335 2.238606 0.011778 23 8 0 1.864275 -2.241422 0.013705 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2364999 0.8949437 0.6724972 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6597021271 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610365459 A.U. after 10 cycles Convg = 0.3910D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068119 0.000133084 -0.000082905 2 1 -0.000007218 -0.000077989 0.000012785 3 1 0.000031900 -0.000015042 -0.000009105 4 6 0.000062245 0.000106871 0.000062562 5 1 -0.000041267 -0.000010009 0.000005463 6 1 0.000005791 -0.000070504 -0.000016080 7 6 0.000069438 -0.000000724 0.000121904 8 1 -0.000047755 -0.000009798 -0.000054681 9 6 0.000014641 -0.000080744 -0.000062338 10 1 -0.000027048 -0.000004935 -0.000010734 11 6 0.000034168 0.000007964 0.000007203 12 1 -0.000013062 -0.000013423 -0.000009470 13 6 -0.000125121 -0.000082055 -0.000100909 14 1 0.000073594 -0.000007186 0.000051049 15 6 0.000041079 0.000081147 -0.000027166 16 6 0.000214711 0.000158680 0.000217408 17 6 -0.000218947 0.000021596 -0.000235942 18 6 -0.000091871 0.000003061 0.000013995 19 8 -0.000003235 0.000002549 0.000027068 20 1 -0.000007523 -0.000057460 0.000049974 21 1 0.000097458 -0.000032551 0.000016669 22 8 0.000012596 -0.000011655 0.000031782 23 8 -0.000006456 -0.000040878 -0.000008531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235942 RMS 0.000076411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056914 RMS 0.000013324 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.01704 0.00410 0.00781 0.00876 0.02003 Eigenvalues --- 0.02232 0.02395 0.02525 0.02643 0.02852 Eigenvalues --- 0.02930 0.02975 0.03054 0.03411 0.03447 Eigenvalues --- 0.03541 0.03678 0.03731 0.03842 0.04090 Eigenvalues --- 0.04573 0.04642 0.05186 0.05811 0.05950 Eigenvalues --- 0.06108 0.06811 0.07007 0.07163 0.07672 Eigenvalues --- 0.07827 0.08277 0.08556 0.08729 0.10020 Eigenvalues --- 0.11216 0.11991 0.12573 0.13408 0.13962 Eigenvalues --- 0.15580 0.16317 0.17740 0.21881 0.23210 Eigenvalues --- 0.26103 0.27345 0.28147 0.28223 0.28861 Eigenvalues --- 0.29030 0.31567 0.32372 0.33040 0.35393 Eigenvalues --- 0.35409 0.36955 0.36956 0.38829 0.41970 Eigenvalues --- 0.45500 1.09066 1.09096 Eigenvectors required to have negative eigenvalues: R29 R17 R19 R32 R31 1 0.32368 0.31723 0.23115 0.22307 0.20429 R18 R16 R30 R26 R23 1 0.19764 0.15990 0.15361 0.14893 0.13837 RFO step: Lambda0=3.128276763D-09 Lambda=-1.88576690D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048671 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05023 0.00002 0.00000 0.00011 0.00011 2.05034 R2 2.04399 -0.00001 0.00000 0.00002 0.00002 2.04401 R3 2.94840 -0.00002 0.00000 -0.00016 -0.00016 2.94824 R4 2.86793 0.00001 0.00000 0.00015 0.00015 2.86808 R5 5.26153 -0.00002 0.00000 -0.00241 -0.00241 5.25912 R6 5.14127 -0.00003 0.00000 -0.00190 -0.00190 5.13937 R7 5.23319 0.00000 0.00000 -0.00067 -0.00067 5.23252 R8 2.04412 0.00001 0.00000 -0.00002 -0.00002 2.04410 R9 2.05040 -0.00002 0.00000 -0.00011 -0.00011 2.05029 R10 2.86813 -0.00001 0.00000 -0.00014 -0.00014 2.86799 R11 5.25490 0.00001 0.00000 0.00177 0.00177 5.25667 R12 5.14088 0.00001 0.00000 0.00038 0.00038 5.14127 R13 5.22049 -0.00001 0.00000 -0.00004 -0.00004 5.22045 R14 2.02954 0.00001 0.00000 0.00001 0.00001 2.02955 R15 2.59027 -0.00005 0.00000 -0.00007 -0.00008 2.59019 R16 5.23559 0.00000 0.00000 -0.00295 -0.00295 5.23264 R17 4.22170 0.00001 0.00000 -0.00439 -0.00439 4.21731 R18 4.65897 -0.00002 0.00000 -0.00402 -0.00402 4.65496 R19 4.94510 0.00000 0.00000 -0.00501 -0.00501 4.94010 R20 2.02611 0.00001 0.00000 0.00004 0.00004 2.02615 R21 2.63840 0.00000 0.00000 -0.00004 -0.00004 2.63835 R22 5.38757 -0.00004 0.00000 -0.00243 -0.00243 5.38514 R23 5.24976 -0.00003 0.00000 -0.00301 -0.00301 5.24675 R24 2.02616 -0.00001 0.00000 -0.00004 -0.00004 2.02613 R25 2.59056 0.00000 0.00000 -0.00003 -0.00003 2.59053 R26 5.23892 0.00000 0.00000 0.00168 0.00168 5.24060 R27 5.37553 0.00002 0.00000 0.00097 0.00097 5.37650 R28 2.02967 -0.00001 0.00000 0.00000 0.00000 2.02967 R29 4.21152 -0.00001 0.00000 0.00328 0.00328 4.21480 R30 5.23623 0.00001 0.00000 0.00233 0.00233 5.23857 R31 4.64493 0.00000 0.00000 0.00203 0.00203 4.64696 R32 4.93296 0.00000 0.00000 0.00493 0.00493 4.93789 R33 5.45644 0.00002 0.00000 0.00467 0.00467 5.46111 R34 2.79794 0.00000 0.00000 0.00023 0.00023 2.79817 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-0.00141 2.21830 D180 2.27886 0.00000 0.00000 0.00043 0.00043 2.27929 D181 2.64845 0.00000 0.00000 0.00018 0.00018 2.64863 D182 1.34309 0.00001 0.00000 0.00075 0.00075 1.34384 D183 1.76414 0.00001 0.00000 0.00058 0.00058 1.76472 D184 1.74255 0.00000 0.00000 0.00066 0.00066 1.74320 D185 0.00053 0.00001 0.00000 0.00130 0.00130 0.00183 D186 -2.72238 -0.00001 0.00000 -0.00100 -0.00100 -2.72338 D187 -1.27533 -0.00001 0.00000 -0.00131 -0.00131 -1.27664 D188 -0.90573 -0.00001 0.00000 -0.00157 -0.00157 -0.90730 D189 -2.21110 -0.00001 0.00000 -0.00099 -0.00099 -2.21209 D190 -1.79004 -0.00001 0.00000 -0.00117 -0.00117 -1.79121 D191 -1.81164 -0.00001 0.00000 -0.00109 -0.00109 -1.81272 D192 2.72953 0.00000 0.00000 -0.00044 -0.00044 2.72909 D193 0.00662 -0.00002 0.00000 -0.00274 -0.00274 0.00388 D194 -1.78274 0.00002 0.00000 0.00045 0.00045 -1.78229 D195 1.34798 0.00001 0.00000 0.00015 0.00015 1.34812 D196 -2.23192 0.00002 0.00000 0.00076 0.00076 -2.23117 D197 0.89879 0.00001 0.00000 0.00045 0.00045 0.89924 D198 0.08700 -0.00001 0.00000 -0.00092 -0.00092 0.08609 D199 -3.06546 -0.00002 0.00000 -0.00122 -0.00122 -3.06669 D200 2.84215 0.00001 0.00000 0.00108 0.00108 2.84323 D201 -0.31032 0.00000 0.00000 0.00078 0.00078 -0.30954 D202 -1.37385 0.00001 0.00000 -0.00005 -0.00005 -1.37390 D203 -1.12942 0.00001 0.00000 -0.00040 -0.00040 -1.12982 D204 -1.36177 0.00001 0.00000 -0.00046 -0.00045 -1.36223 D205 -0.14631 0.00000 0.00000 0.00014 0.00014 -0.14616 D206 3.00497 0.00001 0.00000 0.00041 0.00041 3.00539 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003178 0.001800 NO RMS Displacement 0.000487 0.001200 YES Predicted change in Energy=-9.411426D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.380485 -0.775561 -0.518226 2 1 0 3.310257 -1.118826 -0.076748 3 1 0 2.348303 -1.170925 -1.524509 4 6 0 2.375171 0.784542 -0.528119 5 1 0 2.333442 1.167047 -1.539061 6 1 0 3.305620 1.139680 -0.097656 7 6 0 1.256099 -1.354422 0.320913 8 1 0 1.097329 -2.414075 0.247493 9 6 0 0.818000 -0.688930 1.436228 10 1 0 0.274177 -1.214639 2.196154 11 6 0 0.816656 0.707217 1.431191 12 1 0 0.272195 1.237416 2.187513 13 6 0 1.251720 1.365915 0.310450 14 1 0 1.089422 2.424527 0.229214 15 6 0 -1.451522 -1.154176 -0.223164 16 6 0 -0.342545 -0.687113 -1.086049 17 6 0 -0.348262 0.683028 -1.085366 18 6 0 -1.459788 1.139447 -0.219773 19 8 0 -2.002298 -0.010042 0.352492 20 1 0 0.065279 -1.324902 -1.835221 21 1 0 0.051211 1.325322 -1.835275 22 8 0 -1.861369 -2.248854 0.008995 23 8 0 -1.876066 2.230722 0.016950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084993 0.000000 3 H 1.081644 1.738988 0.000000 4 C 1.560143 2.168163 2.194850 0.000000 5 H 2.195003 2.884049 2.338064 1.081691 0.000000 6 H 2.168156 2.258607 2.879455 1.084968 1.738828 7 C 1.517721 2.105518 2.152246 2.558973 3.313303 8 H 2.217553 2.584541 2.500070 3.530666 4.188578 9 C 2.503748 2.947075 3.367508 2.907672 3.820151 10 H 3.463695 3.793817 4.259958 3.979015 4.885164 11 C 2.905928 3.438947 3.822241 2.504764 3.366671 12 H 3.977183 4.461902 4.887682 3.464427 4.259230 13 C 2.558658 3.249836 3.317398 1.517673 2.151827 14 H 3.530732 4.192978 4.193757 2.217262 2.501127 15 C 3.861953 4.764160 4.016522 4.300605 4.630940 16 C 2.783009 3.814187 2.768932 3.140547 3.286949 17 C 3.145662 4.201041 3.301735 2.781711 2.762544 18 C 4.301631 5.279544 4.641306 3.863670 4.016202 19 O 4.533537 5.443977 4.878372 4.535314 4.874644 20 H 2.719637 3.696562 2.309210 3.390261 3.382614 21 H 3.402035 4.437077 3.406532 2.720641 2.306810 22 O 4.521269 5.294339 4.608135 5.238153 5.626837 23 O 5.238547 6.174641 5.638492 4.523445 4.612215 6 7 8 9 10 6 H 0.000000 7 C 3.255193 0.000000 8 H 4.198197 1.073994 0.000000 9 C 3.447444 1.370671 2.113585 0.000000 10 H 4.471468 2.121377 2.431770 1.072195 0.000000 11 C 2.952853 2.382475 3.349983 1.396157 2.138453 12 H 3.799107 3.342138 4.216386 2.138490 2.452071 13 C 2.106237 2.720361 3.783666 2.382829 3.342264 14 H 2.582481 3.783734 4.838643 3.350248 4.216278 15 C 5.282795 2.768994 2.881926 2.849695 2.972338 16 C 4.197999 2.231705 2.614186 2.776463 3.381048 17 C 3.812473 2.950051 3.668555 3.098527 3.841477 18 C 4.766972 3.726630 4.402807 3.357621 3.792764 19 O 5.449632 3.524983 3.924040 3.096684 3.167410 20 H 4.426410 2.463298 2.566928 3.416640 4.038290 21 H 3.693908 3.644438 4.406288 3.917640 4.770067 22 O 6.179912 3.258206 2.972889 3.413118 3.227046 23 O 5.296544 4.770337 5.519816 4.218615 4.609012 11 12 13 14 15 11 C 0.000000 12 H 1.072181 0.000000 13 C 1.370848 2.121166 0.000000 14 H 2.113835 2.431466 1.074057 0.000000 15 C 3.368428 3.808185 3.734049 4.412273 0.000000 16 C 3.102322 3.846807 2.950732 3.669162 1.480725 17 C 2.773207 3.376988 2.230377 2.613020 2.309955 18 C 2.845119 2.967219 2.772130 2.889894 2.293641 19 O 3.102347 3.177542 3.533223 3.937138 1.394194 20 H 3.919633 4.773958 3.640336 4.401020 2.220037 21 H 3.411416 4.029812 2.459067 2.558955 3.317381 22 O 4.234716 4.631643 4.780038 5.531379 1.191718 23 O 3.401749 3.211390 3.258387 2.979385 3.419858 16 17 18 19 20 16 C 0.000000 17 C 1.370153 0.000000 18 C 2.309760 1.480899 0.000000 19 O 2.298392 2.298612 1.393962 0.000000 20 H 1.065061 2.182907 3.317910 3.284787 0.000000 21 H 2.183181 1.065121 2.219801 3.284269 2.650261 22 O 2.438233 3.476068 3.419677 2.269390 2.822551 23 O 3.475925 2.438164 1.191724 2.269262 4.454416 21 22 23 21 H 0.000000 22 O 4.453541 0.000000 23 O 2.822213 4.479608 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 -2.376069 0.789232 -0.516789 2 1 0 -3.303821 1.137089 -0.074657 3 1 0 -2.341786 1.185932 -1.522477 4 6 0 -2.379595 -0.770859 -0.529045 5 1 0 -2.340172 -1.152062 -1.540571 6 1 0 -3.311982 -1.121372 -0.098986 7 6 0 -1.248307 1.360443 0.323061 8 1 0 -1.083546 2.419289 0.251223 9 6 0 -0.813832 0.690790 1.437303 10 1 0 -0.266936 1.212258 2.197946 11 6 0 -0.820399 -0.705333 1.430152 12 1 0 -0.278846 -1.239753 2.185591 13 6 0 -1.259342 -1.359857 0.308479 14 1 0 -1.103054 -2.419247 0.225616 15 6 0 1.458061 1.145685 -0.221712 16 6 0 0.346338 0.686220 -1.085142 17 6 0 0.344293 -0.683931 -1.086535 18 6 0 1.453334 -1.147951 -0.221795 19 8 0 2.002426 -0.002421 0.352130 20 1 0 -0.057969 1.327443 -1.833289 21 1 0 -0.058915 -1.322814 -1.837358 22 8 0 1.874135 2.237671 0.012044 23 8 0 1.863455 -2.241924 0.013214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366933 0.8950123 0.6725653 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6957529150 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610366403 A.U. after 10 cycles Convg = 0.6471D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012217 -0.000023247 0.000008994 2 1 0.000007782 0.000005900 -0.000019255 3 1 -0.000014008 -0.000008179 -0.000006308 4 6 -0.000017893 -0.000016503 -0.000032654 5 1 0.000012595 -0.000002564 -0.000004916 6 1 -0.000012320 0.000005572 0.000028834 7 6 0.000076583 -0.000054059 0.000000130 8 1 -0.000017851 -0.000015341 -0.000041372 9 6 0.000006211 -0.000014628 0.000036745 10 1 -0.000000802 -0.000004279 -0.000018745 11 6 0.000017996 0.000011207 -0.000014926 12 1 -0.000009372 0.000010679 -0.000002459 13 6 -0.000066712 -0.000038442 -0.000009193 14 1 -0.000003768 -0.000019731 0.000035818 15 6 -0.000009598 -0.000007201 -0.000007106 16 6 0.000039225 0.000036623 0.000133415 17 6 -0.000105057 0.000100493 -0.000075760 18 6 -0.000013107 0.000104382 0.000014426 19 8 0.000055954 -0.000003948 -0.000051998 20 1 -0.000001413 -0.000039705 0.000019343 21 1 0.000034551 -0.000023481 0.000023808 22 8 0.000045213 -0.000048847 0.000017668 23 8 -0.000036424 0.000045297 -0.000034489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133415 RMS 0.000038909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064287 RMS 0.000011005 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01695 0.00414 0.00788 0.00876 0.02010 Eigenvalues --- 0.02230 0.02359 0.02525 0.02645 0.02774 Eigenvalues --- 0.02929 0.02976 0.03051 0.03403 0.03449 Eigenvalues --- 0.03521 0.03680 0.03712 0.03803 0.04089 Eigenvalues --- 0.04568 0.04636 0.05178 0.05811 0.05950 Eigenvalues --- 0.06078 0.06814 0.06972 0.07152 0.07664 Eigenvalues --- 0.07826 0.08282 0.08556 0.08594 0.10020 Eigenvalues --- 0.11218 0.12002 0.12548 0.13413 0.13946 Eigenvalues --- 0.15580 0.16322 0.17719 0.21881 0.23210 Eigenvalues --- 0.26103 0.27343 0.28145 0.28217 0.28857 Eigenvalues --- 0.29028 0.31570 0.32369 0.33039 0.35392 Eigenvalues --- 0.35407 0.36955 0.36956 0.38817 0.41968 Eigenvalues --- 0.45503 1.09065 1.09095 Eigenvectors required to have negative eigenvalues: R29 R17 R19 R32 R31 1 0.32519 0.31632 0.23148 0.22311 0.20542 R18 R16 R30 R26 R23 1 0.19865 0.15943 0.15374 0.14862 0.13988 RFO step: Lambda0=1.324086998D-09 Lambda=-4.09614655D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012465 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05034 0.00000 0.00000 0.00000 0.00000 2.05034 R2 2.04401 -0.00001 0.00000 0.00000 0.00000 2.04402 R3 2.94824 0.00002 0.00000 0.00004 0.00004 2.94828 R4 2.86808 -0.00001 0.00000 -0.00003 -0.00003 2.86804 R5 5.25912 0.00000 0.00000 -0.00025 -0.00025 5.25887 R6 5.13937 -0.00001 0.00000 -0.00034 -0.00034 5.13903 R7 5.23252 0.00000 0.00000 -0.00018 -0.00018 5.23234 R8 2.04410 0.00001 0.00000 0.00000 0.00000 2.04410 R9 2.05029 0.00000 0.00000 0.00000 0.00000 2.05029 R10 2.86799 0.00001 0.00000 0.00004 0.00004 2.86803 R11 5.25667 0.00000 0.00000 0.00020 0.00020 5.25687 R12 5.14127 0.00001 0.00000 -0.00021 -0.00021 5.14106 R13 5.22045 0.00000 0.00000 0.00009 0.00009 5.22054 R14 2.02955 0.00001 0.00000 0.00002 0.00002 2.02957 R15 2.59019 0.00002 0.00000 0.00006 0.00006 2.59026 R16 5.23264 -0.00001 0.00000 -0.00017 -0.00017 5.23247 R17 4.21731 0.00001 0.00000 -0.00023 -0.00023 4.21708 R18 4.65496 -0.00001 0.00000 -0.00057 -0.00057 4.65439 R19 4.94010 0.00001 0.00000 -0.00057 -0.00057 4.93952 R20 2.02615 -0.00001 0.00000 -0.00003 -0.00003 2.02612 R21 2.63835 0.00003 0.00000 0.00010 0.00010 2.63845 R22 5.38514 -0.00001 0.00000 -0.00046 -0.00046 5.38468 R23 5.24675 0.00000 0.00000 -0.00046 -0.00046 5.24629 R24 2.02613 0.00001 0.00000 0.00002 0.00002 2.02615 R25 2.59053 -0.00002 0.00000 -0.00009 -0.00009 2.59044 R26 5.24060 0.00000 0.00000 0.00035 0.00035 5.24096 R27 5.37650 0.00003 0.00000 0.00052 0.00052 5.37702 R28 2.02967 0.00000 0.00000 0.00000 0.00000 2.02968 R29 4.21480 -0.00001 0.00000 0.00036 0.00036 4.21516 R30 5.23857 -0.00001 0.00000 0.00020 0.00020 5.23876 R31 4.64696 0.00000 0.00000 0.00017 0.00017 4.64713 R32 4.93789 -0.00001 0.00000 0.00071 0.00071 4.93861 R33 5.46111 -0.00002 0.00000 0.00038 0.00038 5.46149 R34 2.79817 -0.00003 0.00000 -0.00009 -0.00009 2.79808 R35 2.63465 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D180 2.27929 0.00000 0.00000 0.00001 0.00001 2.27930 D181 2.64863 0.00000 0.00000 -0.00004 -0.00004 2.64859 D182 1.34384 0.00000 0.00000 0.00008 0.00008 1.34392 D183 1.76472 0.00000 0.00000 0.00000 0.00000 1.76471 D184 1.74320 0.00000 0.00000 -0.00007 -0.00007 1.74314 D185 0.00183 0.00000 0.00000 0.00010 0.00010 0.00193 D186 -2.72338 -0.00001 0.00000 -0.00038 -0.00038 -2.72375 D187 -1.27664 0.00000 0.00000 -0.00020 -0.00020 -1.27684 D188 -0.90730 0.00000 0.00000 -0.00026 -0.00026 -0.90756 D189 -2.21209 0.00000 0.00000 -0.00013 -0.00013 -2.21223 D190 -1.79121 0.00000 0.00000 -0.00022 -0.00022 -1.79143 D191 -1.81272 0.00000 0.00000 -0.00028 -0.00028 -1.81301 D192 2.72909 0.00000 0.00000 -0.00012 -0.00012 2.72896 D193 0.00388 -0.00001 0.00000 -0.00059 -0.00059 0.00328 D194 -1.78229 0.00001 0.00000 -0.00002 -0.00002 -1.78230 D195 1.34812 0.00001 0.00000 0.00015 0.00015 1.34827 D196 -2.23117 0.00000 0.00000 -0.00004 -0.00004 -2.23121 D197 0.89924 0.00000 0.00000 0.00012 0.00012 0.89937 D198 0.08609 0.00000 0.00000 -0.00018 -0.00018 0.08591 D199 -3.06669 0.00000 0.00000 -0.00002 -0.00002 -3.06670 D200 2.84323 0.00001 0.00000 0.00022 0.00022 2.84345 D201 -0.30954 0.00001 0.00000 0.00039 0.00039 -0.30916 D202 -1.37390 0.00001 0.00000 0.00023 0.00023 -1.37367 D203 -1.12982 0.00001 0.00000 0.00020 0.00020 -1.12963 D204 -1.36223 0.00002 0.00000 0.00020 0.00020 -1.36203 D205 -0.14616 0.00000 0.00000 0.00018 0.00018 -0.14598 D206 3.00539 -0.00001 0.00000 0.00003 0.00003 3.00542 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000927 0.001800 YES RMS Displacement 0.000125 0.001200 YES Predicted change in Energy=-2.041412D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.085 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0816 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5601 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5177 -DE/DX = 0.0 ! ! R5 R(1,16) 2.783 -DE/DX = 0.0 ! ! R6 R(1,20) 2.7196 -DE/DX = 0.0 ! ! R7 R(3,16) 2.7689 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0817 -DE/DX = 0.0 ! ! R9 R(4,6) 1.085 -DE/DX = 0.0 ! ! R10 R(4,13) 1.5177 -DE/DX = 0.0 ! ! R11 R(4,17) 2.7817 -DE/DX = 0.0 ! ! R12 R(4,21) 2.7206 -DE/DX = 0.0 ! ! R13 R(5,17) 2.7625 -DE/DX = 0.0 ! ! R14 R(7,8) 1.074 -DE/DX = 0.0 ! ! R15 R(7,9) 1.3707 -DE/DX = 0.0 ! ! R16 R(7,15) 2.769 -DE/DX = 0.0 ! ! R17 R(7,16) 2.2317 -DE/DX = 0.0 ! ! R18 R(7,20) 2.4633 -DE/DX = 0.0 ! ! R19 R(8,16) 2.6142 -DE/DX = 0.0 ! ! R20 R(9,10) 1.0722 -DE/DX = 0.0 ! ! R21 R(9,11) 1.3962 -DE/DX = 0.0 ! ! R22 R(9,15) 2.8497 -DE/DX = 0.0 ! ! R23 R(9,16) 2.7765 -DE/DX = 0.0 ! ! R24 R(11,12) 1.0722 -DE/DX = 0.0 ! ! R25 R(11,13) 1.3708 -DE/DX = 0.0 ! ! R26 R(11,17) 2.7732 -DE/DX = 0.0 ! ! R27 R(11,18) 2.8451 -DE/DX = 0.0 ! ! R28 R(13,14) 1.0741 -DE/DX = 0.0 ! ! R29 R(13,17) 2.2304 -DE/DX = 0.0 ! ! R30 R(13,18) 2.7721 -DE/DX = 0.0 ! ! R31 R(13,21) 2.4591 -DE/DX = 0.0 ! ! R32 R(14,17) 2.613 -DE/DX = 0.0 ! ! R33 R(14,18) 2.8899 -DE/DX = 0.0 ! ! R34 R(15,16) 1.4807 -DE/DX = 0.0 ! ! R35 R(15,19) 1.3942 -DE/DX = 0.0 ! ! R36 R(15,22) 1.1917 -DE/DX = 0.0 ! ! R37 R(16,17) 1.3702 -DE/DX = 0.0001 ! ! R38 R(16,20) 1.0651 -DE/DX = 0.0 ! ! R39 R(17,18) 1.4809 -DE/DX = 0.0 ! ! R40 R(17,21) 1.0651 -DE/DX = 0.0 ! ! R41 R(18,19) 1.394 -DE/DX = 0.0 ! ! R42 R(18,23) 1.1917 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.7621 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7758 -DE/DX = 0.0 ! ! A3 A(2,1,7) 106.8111 -DE/DX = 0.0 ! ! A4 A(2,1,16) 158.6768 -DE/DX = 0.0 ! ! A5 A(2,1,20) 149.6143 -DE/DX = 0.0 ! ! A6 A(3,1,4) 111.0702 -DE/DX = 0.0 ! ! A7 A(3,1,7) 110.666 -DE/DX = 0.0 ! ! A8 A(3,1,20) 56.6553 -DE/DX = 0.0 ! ! A9 A(4,1,7) 112.4808 -DE/DX = 0.0 ! ! A10 A(4,1,16) 87.9136 -DE/DX = 0.0 ! ! A11 A(4,1,20) 101.304 -DE/DX = 0.0 ! ! A12 A(1,4,5) 111.0797 -DE/DX = 0.0 ! ! A13 A(1,4,6) 108.7767 -DE/DX = 0.0 ! ! A14 A(1,4,13) 112.4624 -DE/DX = 0.0 ! ! A15 A(1,4,17) 88.1727 -DE/DX = 0.0 ! ! A16 A(1,4,21) 101.8131 -DE/DX = 0.0 ! ! A17 A(5,4,6) 106.7464 -DE/DX = 0.0 ! ! A18 A(5,4,13) 110.633 -DE/DX = 0.0 ! ! A19 A(5,4,21) 56.4768 -DE/DX = 0.0 ! ! A20 A(6,4,13) 106.8707 -DE/DX = 0.0 ! ! A21 A(6,4,17) 158.5974 -DE/DX = 0.0 ! ! A22 A(6,4,21) 149.1042 -DE/DX = 0.0 ! ! A23 A(1,7,8) 116.6175 -DE/DX = 0.0 ! ! A24 A(1,7,9) 120.0993 -DE/DX = 0.0 ! ! A25 A(1,7,15) 126.0293 -DE/DX = 0.0 ! ! A26 A(8,7,9) 119.1709 -DE/DX = 0.0 ! ! A27 A(8,7,15) 85.0299 -DE/DX = 0.0 ! ! A28 A(8,7,20) 83.138 -DE/DX = 0.0 ! ! A29 A(9,7,20) 123.4976 -DE/DX = 0.0 ! ! A30 A(15,7,20) 49.792 -DE/DX = 0.0 ! ! A31 A(7,9,10) 120.0512 -DE/DX = 0.0 ! ! A32 A(7,9,11) 118.8745 -DE/DX = 0.0 ! ! A33 A(10,9,11) 119.4969 -DE/DX = 0.0 ! ! A34 A(10,9,15) 85.9126 -DE/DX = 0.0 ! ! A35 A(10,9,16) 115.6062 -DE/DX = 0.0 ! ! A36 A(11,9,15) 99.2297 -DE/DX = 0.0 ! ! A37 A(11,9,16) 89.7517 -DE/DX = 0.0 ! ! A38 A(9,11,12) 119.5014 -DE/DX = 0.0 ! ! A39 A(9,11,13) 118.891 -DE/DX = 0.0 ! ! A40 A(9,11,17) 89.711 -DE/DX = 0.0 ! ! A41 A(9,11,18) 98.9042 -DE/DX = 0.0 ! ! A42 A(12,11,13) 120.017 -DE/DX = 0.0 ! ! A43 A(12,11,17) 115.539 -DE/DX = 0.0 ! ! A44 A(12,11,18) 85.8653 -DE/DX = 0.0 ! ! A45 A(4,13,11) 120.1716 -DE/DX = 0.0 ! ! A46 A(4,13,14) 116.5915 -DE/DX = 0.0 ! ! A47 A(4,13,18) 125.95 -DE/DX = 0.0 ! ! A48 A(11,13,14) 119.1746 -DE/DX = 0.0 ! ! A49 A(11,13,21) 123.4018 -DE/DX = 0.0 ! ! A50 A(14,13,21) 82.906 -DE/DX = 0.0 ! ! A51 A(18,13,21) 49.7768 -DE/DX = 0.0 ! ! A52 A(7,15,19) 111.3775 -DE/DX = 0.0 ! ! A53 A(7,15,22) 103.3903 -DE/DX = 0.0 ! ! A54 A(9,15,19) 86.5723 -DE/DX = 0.0 ! ! A55 A(9,15,22) 108.0848 -DE/DX = 0.0 ! ! A56 A(16,15,19) 106.1187 -DE/DX = 0.0 ! ! A57 A(16,15,22) 131.3639 -DE/DX = 0.0 ! ! A58 A(19,15,22) 122.5149 -DE/DX = 0.0 ! ! A59 A(1,16,8) 48.3946 -DE/DX = 0.0 ! ! A60 A(1,16,9) 53.533 -DE/DX = 0.0 ! ! A61 A(1,16,15) 127.1481 -DE/DX = 0.0 ! ! A62 A(1,16,17) 92.0494 -DE/DX = 0.0 ! ! A63 A(3,16,7) 49.5678 -DE/DX = 0.0 ! ! A64 A(3,16,8) 55.256 -DE/DX = 0.0 ! ! A65 A(3,16,9) 74.7834 -DE/DX = 0.0 ! ! A66 A(3,16,15) 139.9056 -DE/DX = 0.0 ! ! A67 A(3,16,17) 100.3034 -DE/DX = 0.0 ! ! A68 A(3,16,20) 53.9755 -DE/DX = 0.0 ! ! A69 A(7,16,17) 107.5589 -DE/DX = 0.0 ! ! A70 A(8,16,9) 46.0464 -DE/DX = 0.0 ! ! A71 A(8,16,15) 84.6561 -DE/DX = 0.0 ! ! A72 A(8,16,17) 131.5023 -DE/DX = 0.0 ! ! A73 A(8,16,20) 75.6599 -DE/DX = 0.0 ! ! A74 A(9,16,17) 90.1115 -DE/DX = 0.0 ! ! A75 A(9,16,20) 118.5917 -DE/DX = 0.0 ! ! A76 A(15,16,17) 108.1804 -DE/DX = 0.0 ! ! A77 A(15,16,20) 120.5173 -DE/DX = 0.0 ! ! A78 A(17,16,20) 126.9252 -DE/DX = 0.0 ! ! A79 A(4,17,11) 53.6038 -DE/DX = 0.0 ! ! A80 A(4,17,14) 48.4115 -DE/DX = 0.0 ! ! A81 A(4,17,16) 91.8629 -DE/DX = 0.0 ! ! A82 A(4,17,18) 127.3377 -DE/DX = 0.0 ! ! A83 A(5,17,11) 74.9142 -DE/DX = 0.0 ! ! A84 A(5,17,13) 49.6667 -DE/DX = 0.0 ! ! A85 A(5,17,14) 55.3719 -DE/DX = 0.0 ! ! A86 A(5,17,16) 99.8503 -DE/DX = 0.0 ! ! A87 A(5,17,18) 140.4083 -DE/DX = 0.0 ! ! A88 A(5,17,21) 54.1718 -DE/DX = 0.0 ! ! A89 A(11,17,14) 46.0953 -DE/DX = 0.0 ! ! A90 A(11,17,16) 90.4252 -DE/DX = 0.0 ! ! A91 A(11,17,21) 118.4308 -DE/DX = 0.0 ! ! A92 A(13,17,16) 107.6674 -DE/DX = 0.0 ! ! A93 A(14,17,16) 131.6377 -DE/DX = 0.0 ! ! A94 A(14,17,21) 75.283 -DE/DX = 0.0 ! ! A95 A(16,17,18) 108.1572 -DE/DX = 0.0 ! ! A96 A(16,17,21) 126.9489 -DE/DX = 0.0 ! ! A97 A(18,17,21) 120.4758 -DE/DX = 0.0 ! ! A98 A(11,18,14) 43.2479 -DE/DX = 0.0 ! ! A99 A(11,18,19) 87.0134 -DE/DX = 0.0 ! ! A100 A(11,18,23) 107.6582 -DE/DX = 0.0 ! ! A101 A(13,18,19) 111.686 -DE/DX = 0.0 ! ! A102 A(13,18,23) 103.2304 -DE/DX = 0.0 ! ! A103 A(14,18,19) 130.2569 -DE/DX = 0.0 ! ! A104 A(14,18,23) 82.5343 -DE/DX = 0.0 ! ! A105 A(17,18,19) 106.1361 -DE/DX = 0.0 ! ! A106 A(17,18,23) 131.339 -DE/DX = 0.0 ! ! A107 A(19,18,23) 122.5219 -DE/DX = 0.0 ! ! A108 A(15,19,18) 110.6993 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 117.6119 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.405 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) -117.7756 -DE/DX = 0.0 ! ! D4 D(2,1,4,17) -166.2576 -DE/DX = 0.0 ! ! D5 D(2,1,4,21) 176.0062 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) 0.3919 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) -116.8151 -DE/DX = 0.0 ! ! D8 D(3,1,4,13) 125.0044 -DE/DX = 0.0 ! ! D9 D(3,1,4,17) 76.5224 -DE/DX = 0.0 ! ! D10 D(3,1,4,21) 58.7861 -DE/DX = 0.0 ! ! D11 D(7,1,4,5) -124.2709 -DE/DX = 0.0 ! ! D12 D(7,1,4,6) 118.5222 -DE/DX = 0.0 ! ! D13 D(7,1,4,13) 0.3416 -DE/DX = 0.0 ! ! D14 D(7,1,4,17) -48.1404 -DE/DX = 0.0 ! ! D15 D(7,1,4,21) -65.8766 -DE/DX = 0.0 ! ! D16 D(16,1,4,5) -75.937 -DE/DX = 0.0 ! ! D17 D(16,1,4,6) 166.856 -DE/DX = 0.0 ! ! D18 D(16,1,4,13) 48.6755 -DE/DX = 0.0 ! ! D19 D(16,1,4,17) 0.1935 -DE/DX = 0.0 ! ! D20 D(16,1,4,21) -17.5428 -DE/DX = 0.0 ! ! D21 D(20,1,4,5) -58.0274 -DE/DX = 0.0 ! ! D22 D(20,1,4,6) -175.2344 -DE/DX = 0.0 ! ! D23 D(20,1,4,13) 66.5851 -DE/DX = 0.0 ! ! D24 D(20,1,4,17) 18.1031 -DE/DX = 0.0 ! ! D25 D(20,1,4,21) 0.3668 -DE/DX = 0.0 ! ! D26 D(2,1,7,8) -70.3895 -DE/DX = 0.0 ! ! D27 D(2,1,7,9) 86.6339 -DE/DX = 0.0 ! ! D28 D(2,1,7,15) -174.5517 -DE/DX = 0.0 ! ! D29 D(3,1,7,8) 45.4565 -DE/DX = 0.0 ! ! D30 D(3,1,7,9) -157.5201 -DE/DX = 0.0 ! ! D31 D(3,1,7,15) -58.7057 -DE/DX = 0.0 ! ! D32 D(4,1,7,8) 170.3411 -DE/DX = 0.0 ! ! D33 D(4,1,7,9) -32.6354 -DE/DX = 0.0 ! ! D34 D(4,1,7,15) 66.179 -DE/DX = 0.0 ! ! D35 D(2,1,16,8) -6.7413 -DE/DX = 0.0 ! ! D36 D(2,1,16,9) 53.3952 -DE/DX = 0.0 ! ! D37 D(2,1,16,15) 27.2593 -DE/DX = 0.0 ! ! D38 D(2,1,16,17) 142.0184 -DE/DX = 0.0 ! ! D39 D(4,1,16,8) -149.1525 -DE/DX = 0.0 ! ! D40 D(4,1,16,9) -89.0161 -DE/DX = 0.0 ! ! D41 D(4,1,16,15) -115.152 -DE/DX = 0.0 ! ! D42 D(4,1,16,17) -0.3928 -DE/DX = 0.0 ! ! D43 D(1,4,13,11) 32.123 -DE/DX = 0.0 ! ! D44 D(1,4,13,14) -170.7198 -DE/DX = 0.0 ! ! D45 D(1,4,13,18) -66.2368 -DE/DX = 0.0 ! ! D46 D(5,4,13,11) 156.9809 -DE/DX = 0.0 ! ! D47 D(5,4,13,14) -45.8618 -DE/DX = 0.0 ! ! D48 D(5,4,13,18) 58.6212 -DE/DX = 0.0 ! ! D49 D(6,4,13,11) -87.1752 -DE/DX = 0.0 ! ! D50 D(6,4,13,14) 69.9821 -DE/DX = 0.0 ! ! D51 D(6,4,13,18) 174.4651 -DE/DX = 0.0 ! ! D52 D(1,4,17,11) 88.7619 -DE/DX = 0.0 ! ! D53 D(1,4,17,14) 148.9177 -DE/DX = 0.0 ! ! D54 D(1,4,17,16) -0.3929 -DE/DX = 0.0 ! ! D55 D(1,4,17,18) 114.2501 -DE/DX = 0.0 ! ! D56 D(6,4,17,11) -54.4746 -DE/DX = 0.0 ! ! D57 D(6,4,17,14) 5.6811 -DE/DX = 0.0 ! ! D58 D(6,4,17,16) -143.6294 -DE/DX = 0.0 ! ! D59 D(6,4,17,18) -28.9865 -DE/DX = 0.0 ! ! D60 D(1,7,9,10) -159.9537 -DE/DX = 0.0 ! ! D61 D(1,7,9,11) 34.4343 -DE/DX = 0.0 ! ! D62 D(8,7,9,10) -3.5115 -DE/DX = 0.0 ! ! D63 D(8,7,9,11) -169.1235 -DE/DX = 0.0 ! ! D64 D(20,7,9,10) 98.3387 -DE/DX = 0.0 ! ! D65 D(20,7,9,11) -67.2733 -DE/DX = 0.0 ! ! D66 D(1,7,15,19) -89.5097 -DE/DX = 0.0 ! ! D67 D(1,7,15,22) 137.1327 -DE/DX = 0.0 ! ! D68 D(8,7,15,19) 150.9626 -DE/DX = 0.0 ! ! D69 D(8,7,15,22) 17.6051 -DE/DX = 0.0 ! ! D70 D(20,7,15,19) -123.8287 -DE/DX = 0.0 ! ! D71 D(20,7,15,22) 102.8138 -DE/DX = 0.0 ! ! D72 D(16,7,20,1) 115.6626 -DE/DX = 0.0 ! ! D73 D(7,9,11,12) 165.7194 -DE/DX = 0.0 ! ! D74 D(7,9,11,13) 0.0895 -DE/DX = 0.0 ! ! D75 D(7,9,11,17) 46.2141 -DE/DX = 0.0 ! ! D76 D(7,9,11,18) 75.4448 -DE/DX = 0.0 ! ! D77 D(10,9,11,12) 0.0262 -DE/DX = 0.0 ! ! D78 D(10,9,11,13) -165.6037 -DE/DX = 0.0 ! ! D79 D(10,9,11,17) -119.4791 -DE/DX = 0.0 ! ! D80 D(10,9,11,18) -90.2484 -DE/DX = 0.0 ! ! D81 D(15,9,11,12) 90.5394 -DE/DX = 0.0 ! ! D82 D(15,9,11,13) -75.0904 -DE/DX = 0.0 ! ! D83 D(15,9,11,17) -28.9658 -DE/DX = 0.0 ! ! D84 D(15,9,11,18) 0.2648 -DE/DX = 0.0 ! ! D85 D(16,9,11,12) 119.6364 -DE/DX = 0.0 ! ! D86 D(16,9,11,13) -45.9935 -DE/DX = 0.0 ! ! D87 D(16,9,11,17) 0.1311 -DE/DX = 0.0 ! ! D88 D(16,9,11,18) 29.3618 -DE/DX = 0.0 ! ! D89 D(10,9,15,19) 84.5304 -DE/DX = 0.0 ! ! D90 D(10,9,15,22) -38.6247 -DE/DX = 0.0 ! ! D91 D(11,9,15,19) -34.7113 -DE/DX = 0.0 ! ! D92 D(11,9,15,22) -157.8664 -DE/DX = 0.0 ! ! D93 D(10,9,16,1) -144.8476 -DE/DX = 0.0 ! ! D94 D(10,9,16,3) -136.6626 -DE/DX = 0.0 ! ! D95 D(10,9,16,8) -80.5918 -DE/DX = 0.0 ! ! D96 D(10,9,16,17) 122.6861 -DE/DX = 0.0 ! ! D97 D(10,9,16,20) -104.057 -DE/DX = 0.0 ! ! D98 D(11,9,16,1) 92.2008 -DE/DX = 0.0 ! ! D99 D(11,9,16,3) 100.3858 -DE/DX = 0.0 ! ! D100 D(11,9,16,8) 156.4567 -DE/DX = 0.0 ! ! D101 D(11,9,16,17) -0.2654 -DE/DX = 0.0 ! ! D102 D(11,9,16,20) 132.9915 -DE/DX = 0.0 ! ! D103 D(9,11,13,4) -34.3919 -DE/DX = 0.0 ! ! D104 D(9,11,13,14) 169.0349 -DE/DX = 0.0 ! ! D105 D(9,11,13,21) 67.5721 -DE/DX = 0.0 ! ! D106 D(12,11,13,4) 160.054 -DE/DX = 0.0 ! ! D107 D(12,11,13,14) 3.4807 -DE/DX = 0.0 ! ! D108 D(12,11,13,21) -97.9821 -DE/DX = 0.0 ! ! D109 D(9,11,17,4) -92.2667 -DE/DX = 0.0 ! ! D110 D(9,11,17,5) -100.3551 -DE/DX = 0.0 ! ! D111 D(9,11,17,14) -156.4789 -DE/DX = 0.0 ! ! D112 D(9,11,17,16) -0.2657 -DE/DX = 0.0 ! ! D113 D(9,11,17,21) -133.7046 -DE/DX = 0.0 ! ! D114 D(12,11,17,4) 144.8201 -DE/DX = 0.0 ! ! D115 D(12,11,17,5) 136.7317 -DE/DX = 0.0 ! ! D116 D(12,11,17,14) 80.6079 -DE/DX = 0.0 ! ! D117 D(12,11,17,16) -123.179 -DE/DX = 0.0 ! ! D118 D(12,11,17,21) 103.3821 -DE/DX = 0.0 ! ! D119 D(9,11,18,14) -145.2261 -DE/DX = 0.0 ! ! D120 D(9,11,18,19) 34.0288 -DE/DX = 0.0 ! ! D121 D(9,11,18,23) 157.2836 -DE/DX = 0.0 ! ! D122 D(12,11,18,14) 95.5366 -DE/DX = 0.0 ! ! D123 D(12,11,18,19) -85.2085 -DE/DX = 0.0 ! ! D124 D(12,11,18,23) 38.0463 -DE/DX = 0.0 ! ! D125 D(4,13,18,19) 88.6366 -DE/DX = 0.0 ! ! D126 D(4,13,18,23) -137.904 -DE/DX = 0.0 ! ! D127 D(21,13,18,19) 123.6586 -DE/DX = 0.0 ! ! D128 D(21,13,18,23) -102.882 -DE/DX = 0.0 ! ! D129 D(17,13,21,4) -115.1363 -DE/DX = 0.0 ! ! D130 D(13,14,17,18) 112.8478 -DE/DX = 0.0 ! ! D131 D(19,15,16,1) 102.1158 -DE/DX = 0.0 ! ! D132 D(19,15,16,3) 127.9262 -DE/DX = 0.0 ! ! D133 D(19,15,16,8) 126.9478 -DE/DX = 0.0 ! ! D134 D(19,15,16,17) -5.1034 -DE/DX = 0.0 ! ! D135 D(19,15,16,20) -163.1666 -DE/DX = 0.0 ! ! D136 D(22,15,16,1) -77.3013 -DE/DX = 0.0 ! ! D137 D(22,15,16,3) -51.4909 -DE/DX = 0.0 ! ! D138 D(22,15,16,8) -52.4693 -DE/DX = 0.0 ! ! D139 D(22,15,16,17) 175.4795 -DE/DX = 0.0 ! ! D140 D(22,15,16,20) 17.4163 -DE/DX = 0.0 ! ! D141 D(7,15,19,18) 64.93 -DE/DX = 0.0 ! ! D142 D(9,15,19,18) 78.6109 -DE/DX = 0.0 ! ! D143 D(16,15,19,18) 8.4354 -DE/DX = 0.0 ! ! D144 D(22,15,19,18) -172.0834 -DE/DX = 0.0 ! ! D145 D(1,16,17,4) 0.2203 -DE/DX = 0.0 ! ! D146 D(1,16,17,5) 21.3819 -DE/DX = 0.0 ! ! D147 D(1,16,17,11) -53.3772 -DE/DX = 0.0 ! ! D148 D(1,16,17,13) -29.2626 -DE/DX = 0.0 ! ! D149 D(1,16,17,14) -30.4951 -DE/DX = 0.0 ! ! D150 D(1,16,17,18) -130.2685 -DE/DX = 0.0 ! ! D151 D(1,16,17,21) 73.5886 -DE/DX = 0.0 ! ! D152 D(3,16,17,4) -20.8177 -DE/DX = 0.0 ! ! D153 D(3,16,17,5) 0.3438 -DE/DX = 0.0 ! ! D154 D(3,16,17,11) -74.4152 -DE/DX = 0.0 ! ! D155 D(3,16,17,13) -50.3007 -DE/DX = 0.0 ! ! D156 D(3,16,17,14) -51.5331 -DE/DX = 0.0 ! ! D157 D(3,16,17,18) -151.3066 -DE/DX = 0.0 ! ! D158 D(3,16,17,21) 52.5505 -DE/DX = 0.0 ! ! D159 D(7,16,17,4) 29.8462 -DE/DX = 0.0 ! ! D160 D(7,16,17,5) 51.0078 -DE/DX = 0.0 ! ! D161 D(7,16,17,11) -23.7512 -DE/DX = 0.0 ! ! D162 D(7,16,17,13) 0.3633 -DE/DX = 0.0 ! ! D163 D(7,16,17,14) -0.8692 -DE/DX = 0.0 ! ! D164 D(7,16,17,18) -100.6426 -DE/DX = 0.0 ! ! D165 D(7,16,17,21) 103.2145 -DE/DX = 0.0 ! ! D166 D(8,16,17,4) 31.4052 -DE/DX = 0.0 ! ! D167 D(8,16,17,5) 52.5668 -DE/DX = 0.0 ! ! D168 D(8,16,17,11) -22.1923 -DE/DX = 0.0 ! ! D169 D(8,16,17,13) 1.9223 -DE/DX = 0.0 ! ! D170 D(8,16,17,14) 0.6898 -DE/DX = 0.0 ! ! D171 D(8,16,17,18) -99.0836 -DE/DX = 0.0 ! ! D172 D(8,16,17,21) 104.7735 -DE/DX = 0.0 ! ! D173 D(9,16,17,4) 53.7311 -DE/DX = 0.0 ! ! D174 D(9,16,17,5) 74.8927 -DE/DX = 0.0 ! ! D175 D(9,16,17,11) 0.1336 -DE/DX = 0.0 ! ! D176 D(9,16,17,13) 24.2482 -DE/DX = 0.0 ! ! D177 D(9,16,17,14) 23.0157 -DE/DX = 0.0 ! ! D178 D(9,16,17,18) -76.7577 -DE/DX = 0.0 ! ! D179 D(9,16,17,21) 127.0994 -DE/DX = 0.0 ! ! D180 D(15,16,17,4) 130.5937 -DE/DX = 0.0 ! ! D181 D(15,16,17,5) 151.7553 -DE/DX = 0.0 ! ! D182 D(15,16,17,11) 76.9962 -DE/DX = 0.0 ! ! D183 D(15,16,17,13) 101.1107 -DE/DX = 0.0 ! ! D184 D(15,16,17,14) 99.8783 -DE/DX = 0.0 ! ! D185 D(15,16,17,18) 0.1049 -DE/DX = 0.0 ! ! D186 D(15,16,17,21) -156.038 -DE/DX = 0.0 ! ! D187 D(20,16,17,4) -73.1461 -DE/DX = 0.0 ! ! D188 D(20,16,17,5) -51.9845 -DE/DX = 0.0 ! ! D189 D(20,16,17,11) -126.7436 -DE/DX = 0.0 ! ! D190 D(20,16,17,13) -102.629 -DE/DX = 0.0 ! ! D191 D(20,16,17,14) -103.8615 -DE/DX = 0.0 ! ! D192 D(20,16,17,18) 156.3651 -DE/DX = 0.0 ! ! D193 D(20,16,17,21) 0.2222 -DE/DX = 0.0 ! ! D194 D(4,17,18,19) -102.1175 -DE/DX = 0.0 ! ! D195 D(4,17,18,23) 77.2418 -DE/DX = 0.0 ! ! D196 D(5,17,18,19) -127.8364 -DE/DX = 0.0 ! ! D197 D(5,17,18,23) 51.5228 -DE/DX = 0.0 ! ! D198 D(16,17,18,19) 4.9325 -DE/DX = 0.0 ! ! D199 D(16,17,18,23) -175.7083 -DE/DX = 0.0 ! ! D200 D(21,17,18,19) 162.9053 -DE/DX = 0.0 ! ! D201 D(21,17,18,23) -17.7354 -DE/DX = 0.0 ! ! D202 D(11,18,19,15) -78.7187 -DE/DX = 0.0 ! ! D203 D(13,18,19,15) -64.7342 -DE/DX = 0.0 ! ! D204 D(14,18,19,15) -78.0498 -DE/DX = 0.0 ! ! D205 D(17,18,19,15) -8.3745 -DE/DX = 0.0 ! ! D206 D(23,18,19,15) 172.1961 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.380485 -0.775561 -0.518226 2 1 0 3.310257 -1.118826 -0.076748 3 1 0 2.348303 -1.170925 -1.524509 4 6 0 2.375171 0.784542 -0.528119 5 1 0 2.333442 1.167047 -1.539061 6 1 0 3.305620 1.139680 -0.097656 7 6 0 1.256099 -1.354422 0.320913 8 1 0 1.097329 -2.414075 0.247493 9 6 0 0.818000 -0.688930 1.436228 10 1 0 0.274177 -1.214639 2.196154 11 6 0 0.816656 0.707217 1.431191 12 1 0 0.272195 1.237416 2.187513 13 6 0 1.251720 1.365915 0.310450 14 1 0 1.089422 2.424527 0.229214 15 6 0 -1.451522 -1.154176 -0.223164 16 6 0 -0.342545 -0.687113 -1.086049 17 6 0 -0.348262 0.683028 -1.085366 18 6 0 -1.459788 1.139447 -0.219773 19 8 0 -2.002298 -0.010042 0.352492 20 1 0 0.065279 -1.324902 -1.835221 21 1 0 0.051211 1.325322 -1.835275 22 8 0 -1.861369 -2.248854 0.008995 23 8 0 -1.876066 2.230722 0.016950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084993 0.000000 3 H 1.081644 1.738988 0.000000 4 C 1.560143 2.168163 2.194850 0.000000 5 H 2.195003 2.884049 2.338064 1.081691 0.000000 6 H 2.168156 2.258607 2.879455 1.084968 1.738828 7 C 1.517721 2.105518 2.152246 2.558973 3.313303 8 H 2.217553 2.584541 2.500070 3.530666 4.188578 9 C 2.503748 2.947075 3.367508 2.907672 3.820151 10 H 3.463695 3.793817 4.259958 3.979015 4.885164 11 C 2.905928 3.438947 3.822241 2.504764 3.366671 12 H 3.977183 4.461902 4.887682 3.464427 4.259230 13 C 2.558658 3.249836 3.317398 1.517673 2.151827 14 H 3.530732 4.192978 4.193757 2.217262 2.501127 15 C 3.861953 4.764160 4.016522 4.300605 4.630940 16 C 2.783009 3.814187 2.768932 3.140547 3.286949 17 C 3.145662 4.201041 3.301735 2.781711 2.762544 18 C 4.301631 5.279544 4.641306 3.863670 4.016202 19 O 4.533537 5.443977 4.878372 4.535314 4.874644 20 H 2.719637 3.696562 2.309210 3.390261 3.382614 21 H 3.402035 4.437077 3.406532 2.720641 2.306810 22 O 4.521269 5.294339 4.608135 5.238153 5.626837 23 O 5.238547 6.174641 5.638492 4.523445 4.612215 6 7 8 9 10 6 H 0.000000 7 C 3.255193 0.000000 8 H 4.198197 1.073994 0.000000 9 C 3.447444 1.370671 2.113585 0.000000 10 H 4.471468 2.121377 2.431770 1.072195 0.000000 11 C 2.952853 2.382475 3.349983 1.396157 2.138453 12 H 3.799107 3.342138 4.216386 2.138490 2.452071 13 C 2.106237 2.720361 3.783666 2.382829 3.342264 14 H 2.582481 3.783734 4.838643 3.350248 4.216278 15 C 5.282795 2.768994 2.881926 2.849695 2.972338 16 C 4.197999 2.231705 2.614186 2.776463 3.381048 17 C 3.812473 2.950051 3.668555 3.098527 3.841477 18 C 4.766972 3.726630 4.402807 3.357621 3.792764 19 O 5.449632 3.524983 3.924040 3.096684 3.167410 20 H 4.426410 2.463298 2.566928 3.416640 4.038290 21 H 3.693908 3.644438 4.406288 3.917640 4.770067 22 O 6.179912 3.258206 2.972889 3.413118 3.227046 23 O 5.296544 4.770337 5.519816 4.218615 4.609012 11 12 13 14 15 11 C 0.000000 12 H 1.072181 0.000000 13 C 1.370848 2.121166 0.000000 14 H 2.113835 2.431466 1.074057 0.000000 15 C 3.368428 3.808185 3.734049 4.412273 0.000000 16 C 3.102322 3.846807 2.950732 3.669162 1.480725 17 C 2.773207 3.376988 2.230377 2.613020 2.309955 18 C 2.845119 2.967219 2.772130 2.889894 2.293641 19 O 3.102347 3.177542 3.533223 3.937138 1.394194 20 H 3.919633 4.773958 3.640336 4.401020 2.220037 21 H 3.411416 4.029812 2.459067 2.558955 3.317381 22 O 4.234716 4.631643 4.780038 5.531379 1.191718 23 O 3.401749 3.211390 3.258387 2.979385 3.419858 16 17 18 19 20 16 C 0.000000 17 C 1.370153 0.000000 18 C 2.309760 1.480899 0.000000 19 O 2.298392 2.298612 1.393962 0.000000 20 H 1.065061 2.182907 3.317910 3.284787 0.000000 21 H 2.183181 1.065121 2.219801 3.284269 2.650261 22 O 2.438233 3.476068 3.419677 2.269390 2.822551 23 O 3.475925 2.438164 1.191724 2.269262 4.454416 21 22 23 21 H 0.000000 22 O 4.453541 0.000000 23 O 2.822213 4.479608 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 -2.376069 0.789232 -0.516789 2 1 0 -3.303821 1.137089 -0.074657 3 1 0 -2.341786 1.185932 -1.522477 4 6 0 -2.379595 -0.770859 -0.529045 5 1 0 -2.340172 -1.152062 -1.540571 6 1 0 -3.311982 -1.121372 -0.098986 7 6 0 -1.248307 1.360443 0.323061 8 1 0 -1.083546 2.419289 0.251223 9 6 0 -0.813832 0.690790 1.437303 10 1 0 -0.266936 1.212258 2.197946 11 6 0 -0.820399 -0.705333 1.430152 12 1 0 -0.278846 -1.239753 2.185591 13 6 0 -1.259342 -1.359857 0.308479 14 1 0 -1.103054 -2.419247 0.225616 15 6 0 1.458061 1.145685 -0.221712 16 6 0 0.346338 0.686220 -1.085142 17 6 0 0.344293 -0.683931 -1.086535 18 6 0 1.453334 -1.147951 -0.221795 19 8 0 2.002426 -0.002421 0.352130 20 1 0 -0.057969 1.327443 -1.833289 21 1 0 -0.058915 -1.322814 -1.837358 22 8 0 1.874135 2.237671 0.012044 23 8 0 1.863455 -2.241924 0.013214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366933 0.8950123 0.6725653 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52171 -20.46629 -20.46584 -11.35039 -11.34945 Alpha occ. eigenvalues -- -11.22472 -11.22390 -11.22313 -11.22287 -11.20312 Alpha occ. eigenvalues -- -11.20276 -11.19493 -11.19450 -1.50190 -1.43502 Alpha occ. eigenvalues -- -1.38485 -1.18286 -1.11701 -1.05028 -1.04825 Alpha occ. eigenvalues -- -0.94028 -0.88084 -0.85108 -0.83644 -0.79766 Alpha occ. eigenvalues -- -0.73421 -0.69779 -0.69368 -0.68646 -0.65461 Alpha occ. eigenvalues -- -0.65386 -0.63350 -0.61812 -0.61789 -0.60769 Alpha occ. eigenvalues -- -0.57951 -0.57136 -0.55915 -0.53480 -0.51226 Alpha occ. eigenvalues -- -0.50144 -0.48347 -0.46607 -0.45948 -0.43658 Alpha occ. eigenvalues -- -0.36232 -0.32441 Alpha virt. eigenvalues -- 0.07338 0.09471 0.18751 0.22033 0.23631 Alpha virt. eigenvalues -- 0.26850 0.27712 0.28223 0.31406 0.32334 Alpha virt. eigenvalues -- 0.32820 0.32986 0.36297 0.36594 0.36869 Alpha virt. eigenvalues -- 0.38870 0.41151 0.41332 0.42256 0.45865 Alpha virt. eigenvalues -- 0.47899 0.48369 0.56227 0.57573 0.64967 Alpha virt. eigenvalues -- 0.66602 0.68661 0.70559 0.84610 0.86100 Alpha virt. eigenvalues -- 0.87238 0.92484 0.93681 0.94054 0.96626 Alpha virt. eigenvalues -- 0.96730 0.99866 1.00625 1.02603 1.03195 Alpha virt. eigenvalues -- 1.05227 1.09013 1.09032 1.10980 1.13455 Alpha virt. eigenvalues -- 1.15766 1.16328 1.17334 1.20261 1.23272 Alpha virt. eigenvalues -- 1.27394 1.27415 1.27710 1.29189 1.30511 Alpha virt. eigenvalues -- 1.31568 1.34019 1.35600 1.36657 1.38070 Alpha virt. eigenvalues -- 1.39621 1.41432 1.45454 1.49117 1.52614 Alpha virt. eigenvalues -- 1.59567 1.62061 1.69681 1.73426 1.77582 Alpha virt. eigenvalues -- 1.83156 1.87387 1.91083 1.91426 1.94421 Alpha virt. eigenvalues -- 1.94525 1.99512 2.03817 2.04688 2.09439 Alpha virt. eigenvalues -- 2.14122 2.16331 2.42462 2.46525 2.52190 Alpha virt. eigenvalues -- 2.61843 3.24373 3.57069 3.76541 3.94617 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.441232 0.396795 0.387109 0.231160 -0.037090 -0.042523 2 H 0.396795 0.473480 -0.026057 -0.042603 0.002079 -0.005572 3 H 0.387109 -0.026057 0.495671 -0.037054 -0.004338 0.002047 4 C 0.231160 -0.042603 -0.037054 5.441537 0.387028 0.396782 5 H -0.037090 0.002079 -0.004338 0.387028 0.496182 -0.026125 6 H -0.042523 -0.005572 0.002047 0.396782 -0.026125 0.473289 7 C 0.267094 -0.051965 -0.045937 -0.061968 0.002991 0.003454 8 H -0.031411 -0.001014 -0.001005 0.002133 -0.000045 -0.000017 9 C -0.103582 -0.001038 0.003987 0.010159 -0.000343 0.000028 10 H 0.001770 -0.000040 -0.000021 0.000024 0.000001 -0.000004 11 C 0.010125 0.000057 -0.000349 -0.103120 0.003976 -0.000968 12 H 0.000025 -0.000005 0.000001 0.001770 -0.000021 -0.000041 13 C -0.062053 0.003446 0.003005 0.266899 -0.046102 -0.051737 14 H 0.002134 -0.000017 -0.000045 -0.031511 -0.000981 -0.001027 15 C 0.000380 -0.000021 0.000053 -0.000006 0.000000 0.000002 16 C -0.031799 0.001583 -0.003300 -0.005520 0.001114 0.000033 17 C -0.005356 0.000031 0.001081 -0.032037 -0.003403 0.001583 18 C -0.000003 0.000002 0.000000 0.000400 0.000057 -0.000021 19 O -0.000012 0.000000 0.000000 -0.000012 0.000000 0.000000 20 H -0.001184 0.000019 0.002401 -0.000228 -0.000147 0.000008 21 H -0.000222 0.000008 -0.000143 -0.001217 0.002418 0.000018 22 O 0.000014 0.000000 0.000001 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000014 0.000001 0.000000 7 8 9 10 11 12 1 C 0.267094 -0.031411 -0.103582 0.001770 0.010125 0.000025 2 H -0.051965 -0.001014 -0.001038 -0.000040 0.000057 -0.000005 3 H -0.045937 -0.001005 0.003987 -0.000021 -0.000349 0.000001 4 C -0.061968 0.002133 0.010159 0.000024 -0.103120 0.001770 5 H 0.002991 -0.000045 -0.000343 0.000001 0.003976 -0.000021 6 H 0.003454 -0.000017 0.000028 -0.000004 -0.000968 -0.000041 7 C 5.483546 0.395485 0.439948 -0.035621 -0.108453 0.002506 8 H 0.395485 0.412422 -0.037564 -0.001865 0.003353 -0.000031 9 C 0.439948 -0.037564 5.308830 0.401402 0.407254 -0.032194 10 H -0.035621 -0.001865 0.401402 0.395708 -0.032234 -0.001394 11 C -0.108453 0.003353 0.407254 -0.032234 5.309342 0.401332 12 H 0.002506 -0.000031 -0.032194 -0.001394 0.401332 0.395621 13 C -0.041153 0.000054 -0.108395 0.002501 0.439746 -0.035695 14 H 0.000054 0.000001 0.003343 -0.000031 -0.037521 -0.001854 15 C -0.016396 0.001466 -0.021747 0.000643 0.002674 0.000057 16 C 0.047371 -0.011978 -0.016625 0.000988 -0.030246 -0.000163 17 C -0.020866 0.000594 -0.030550 -0.000165 -0.016653 0.000982 18 C 0.001864 -0.000046 0.002614 0.000058 -0.022069 0.000674 19 O -0.001042 0.000037 0.002875 -0.000202 0.002677 -0.000214 20 H -0.008982 -0.000102 0.000222 -0.000006 0.000046 0.000000 21 H 0.000754 -0.000007 0.000052 0.000000 0.000205 -0.000006 22 O -0.001890 0.002135 -0.001924 0.000279 0.000118 0.000000 23 O 0.000004 0.000000 0.000121 0.000000 -0.001976 0.000311 13 14 15 16 17 18 1 C -0.062053 0.002134 0.000380 -0.031799 -0.005356 -0.000003 2 H 0.003446 -0.000017 -0.000021 0.001583 0.000031 0.000002 3 H 0.003005 -0.000045 0.000053 -0.003300 0.001081 0.000000 4 C 0.266899 -0.031511 -0.000006 -0.005520 -0.032037 0.000400 5 H -0.046102 -0.000981 0.000000 0.001114 -0.003403 0.000057 6 H -0.051737 -0.001027 0.000002 0.000033 0.001583 -0.000021 7 C -0.041153 0.000054 -0.016396 0.047371 -0.020866 0.001864 8 H 0.000054 0.000001 0.001466 -0.011978 0.000594 -0.000046 9 C -0.108395 0.003343 -0.021747 -0.016625 -0.030550 0.002614 10 H 0.002501 -0.000031 0.000643 0.000988 -0.000165 0.000058 11 C 0.439746 -0.037521 0.002674 -0.030246 -0.016653 -0.022069 12 H -0.035695 -0.001854 0.000057 -0.000163 0.000982 0.000674 13 C 5.483051 0.395564 0.001826 -0.020822 0.047554 -0.016293 14 H 0.395564 0.412547 -0.000045 0.000592 -0.011925 0.001444 15 C 0.001826 -0.000045 4.384197 0.140848 -0.071415 -0.082803 16 C -0.020822 0.000592 0.140848 6.011179 0.177528 -0.071647 17 C 0.047554 -0.011925 -0.071415 0.177528 6.011333 0.140793 18 C -0.016293 0.001444 -0.082803 -0.071647 0.140793 4.384547 19 O -0.000960 0.000035 0.189785 -0.106520 -0.106734 0.190037 20 H 0.000751 -0.000008 -0.022245 0.388083 -0.024418 0.002099 21 H -0.009102 -0.000101 0.002087 -0.024390 0.388035 -0.022220 22 O 0.000004 0.000000 0.576690 -0.083331 0.003749 -0.001270 23 O -0.001854 0.002076 -0.001262 0.003745 -0.083315 0.576597 19 20 21 22 23 1 C -0.000012 -0.001184 -0.000222 0.000014 0.000000 2 H 0.000000 0.000019 0.000008 0.000000 0.000000 3 H 0.000000 0.002401 -0.000143 0.000001 0.000000 4 C -0.000012 -0.000228 -0.001217 0.000000 0.000014 5 H 0.000000 -0.000147 0.002418 0.000000 0.000001 6 H 0.000000 0.000008 0.000018 0.000000 0.000000 7 C -0.001042 -0.008982 0.000754 -0.001890 0.000004 8 H 0.000037 -0.000102 -0.000007 0.002135 0.000000 9 C 0.002875 0.000222 0.000052 -0.001924 0.000121 10 H -0.000202 -0.000006 0.000000 0.000279 0.000000 11 C 0.002677 0.000046 0.000205 0.000118 -0.001976 12 H -0.000214 0.000000 -0.000006 0.000000 0.000311 13 C -0.000960 0.000751 -0.009102 0.000004 -0.001854 14 H 0.000035 -0.000008 -0.000101 0.000000 0.002076 15 C 0.189785 -0.022245 0.002087 0.576690 -0.001262 16 C -0.106520 0.388083 -0.024390 -0.083331 0.003745 17 C -0.106734 -0.024418 0.388035 0.003749 -0.083315 18 C 0.190037 0.002099 -0.022220 -0.001270 0.576597 19 O 8.630476 0.001388 0.001385 -0.045248 -0.045260 20 H 0.001388 0.374514 -0.000082 -0.000969 -0.000002 21 H 0.001385 -0.000082 0.374361 -0.000002 -0.000962 22 O -0.045248 -0.000969 -0.000002 8.142050 -0.000001 23 O -0.045260 -0.000002 -0.000962 -0.000001 8.142132 Mulliken atomic charges: 1 1 C -0.422606 2 H 0.250834 3 H 0.222893 4 C -0.422633 5 H 0.222750 6 H 0.250791 7 C -0.250799 8 H 0.267407 9 C -0.226875 10 H 0.268209 11 C -0.227317 12 H 0.268336 13 C -0.250234 14 H 0.267274 15 C 0.915230 16 C -0.366723 17 C -0.366427 18 C 0.915184 19 O -0.712491 20 H 0.288842 21 H 0.289129 22 O -0.590405 23 O -0.590369 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051121 4 C 0.050908 7 C 0.016608 9 C 0.041333 11 C 0.041019 13 C 0.017040 15 C 0.915230 16 C -0.077881 17 C -0.077298 18 C 0.915184 19 O -0.712491 22 O -0.590405 23 O -0.590369 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1863.5091 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3205 Y= 0.0055 Z= -2.2659 Tot= 6.7144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1139 YY= -85.0860 ZZ= -71.4800 XY= -0.0189 XZ= -0.5018 YZ= 0.0171 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5540 YY= -4.5260 ZZ= 9.0800 XY= -0.0189 XZ= -0.5018 YZ= 0.0171 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.1257 YYY= 0.0906 ZZZ= 0.4019 XYY= -31.8130 XXY= -0.1297 XXZ= -12.6506 XZZ= 9.4471 YZZ= -0.0361 YYZ= -2.8838 XYZ= 0.0053 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.6397 YYYY= -860.7928 ZZZZ= -368.3643 XXXY= -0.4304 XXXZ= -4.7205 YYYX= 0.0914 YYYZ= 0.0455 ZZZX= 24.6892 ZZZY= -0.0775 XXYY= -394.5256 XXZZ= -276.8296 YYZZ= -179.7633 XXYZ= 0.1214 YYXZ= 2.3048 ZZXY= 0.0054 N-N= 8.246957529150D+02 E-N=-3.066543890101D+03 KE= 6.044491867284D+02 1|1|UNPC-CHWS-277|FTS|RHF|3-21G|C10H10O3|AJG110|11-Mar-2013|0||# opt=( ts,modredundant) hf/3-21g||ENDO_PART_2_mal_anhyd_diene_endo_TS_freeze_ opt_part_2_321G||0,1|C,2.380484562,-0.7755607455,-0.5182259696|H,3.310 2568993,-1.1188255257,-0.0767481237|H,2.3483032677,-1.1709251867,-1.52 45088966|C,2.3751705794,0.7845420595,-0.5281186946|H,2.3334418017,1.16 70467165,-1.5390605992|H,3.3056195407,1.1396804113,-0.0976564169|C,1.2 560989052,-1.3544224399,0.3209128995|H,1.0973286964,-2.414075076,0.247 4926896|C,0.8179998986,-0.6889297136,1.4362277915|H,0.2741773211,-1.21 46389324,2.1961542407|C,0.8166559166,0.7072171831,1.4311908793|H,0.272 1948289,1.2374157642,2.1875128185|C,1.2517204828,1.3659151552,0.310450 2882|H,1.0894218297,2.4245265839,0.2292143973|C,-1.4515215536,-1.15417 63147,-0.2231637118|C,-0.3425451293,-0.6871131482,-1.0860487732|C,-0.3 482621992,0.6830279952,-1.0853661889|C,-1.459788137,1.1394474797,-0.21 97726515|O,-2.002298341,-0.0100421904,0.3524920033|H,0.0652794933,-1.3 249020349,-1.8352214054|H,0.0512110677,1.3253217531,-1.835275244|O,-1. 86136892,-2.2488542368,0.0089948534|O,-1.8760662011,2.2307221132,0.016 9497241||Version=EM64W-G09RevC.01|State=1-A|HF=-605.6103664|RMSD=6.471 e-009|RMSF=3.891e-005|Dipole=2.4865123,0.0132749,-0.8918168|Quadrupole =-3.3854972,-3.3650717,6.7505689,-0.0147557,0.3746085,-0.0259436|PG=C0 1 [X(C10H10O3)]||@ THE SOLUTION TO A PROBLEM CHANGES THE PROBLEM. -- JOHN PEERS PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 14:41:12 2013.