Entering Link 1 = C:\G09W\l1.exe PID= 4760. 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 12-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=H:\3rdyearlabsmod3\Diels_Alder\Exo\Exo_TS_HF_3_21G_opt_freq.chk --------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g --------------------------------------- 1/5=1,10=4,11=1,18=20,38=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=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=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=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------- Exo TS HF 3-21G optimisation frequency -------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.61225 -0.31781 2.71615 C 1.78787 1.72265 3.31179 O 0.9339 0.90092 2.55704 O 1.74011 2.97796 3.23769 O 1.37967 -1.31417 1.98352 C 4.77834 1.49387 2.04523 C 4.95544 -0.09375 1.68638 H 3.79593 1.86152 1.83401 H 5.49283 2.03776 1.46335 H 4.32771 -0.35037 0.85874 H 5.97521 -0.29981 1.43636 C 5.76395 -0.50833 3.78511 H 6.4542 -1.22459 4.17934 C 5.91573 0.79356 4.03749 H 6.76284 1.16381 4.57621 C 4.70909 -0.91033 2.99545 H 4.77468 -1.9749 2.91017 C 4.93286 1.6254 3.59899 H 5.16413 2.59172 3.99604 C 2.66125 -0.35833 3.8517 H 2.34163 -1.06795 4.586 C 2.79349 0.99461 4.23842 H 2.58425 1.25555 5.2548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4039 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.2584 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.5464 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.405 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.2584 calculate D2E/DX2 analytically ! ! R6 R(2,8) 2.4971 calculate D2E/DX2 analytically ! ! R7 R(2,22) 1.5492 calculate D2E/DX2 analytically ! ! R8 R(4,8) 2.7282 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.6373 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.07 calculate D2E/DX2 analytically ! ! R11 R(6,9) 1.07 calculate D2E/DX2 analytically ! ! R12 R(6,18) 1.567 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.07 calculate D2E/DX2 analytically ! ! R14 R(7,11) 1.07 calculate D2E/DX2 analytically ! ! R15 R(7,16) 1.5624 calculate D2E/DX2 analytically ! ! R16 R(8,22) 2.7455 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.07 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.3348 calculate D2E/DX2 analytically ! ! R19 R(12,16) 1.3776 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R21 R(14,18) 1.3603 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.07 calculate D2E/DX2 analytically ! ! R23 R(16,20) 2.2873 calculate D2E/DX2 analytically ! ! R24 R(16,21) 2.8565 calculate D2E/DX2 analytically ! ! R25 R(17,20) 2.8225 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.07 calculate D2E/DX2 analytically ! ! R27 R(18,22) 2.3203 calculate D2E/DX2 analytically ! ! R28 R(18,23) 2.8973 calculate D2E/DX2 analytically ! ! R29 R(19,22) 2.8687 calculate D2E/DX2 analytically ! ! R30 R(20,21) 1.07 calculate D2E/DX2 analytically ! ! R31 R(20,22) 1.4133 calculate D2E/DX2 analytically ! ! R32 R(22,23) 1.07 calculate D2E/DX2 analytically ! ! A1 A(3,1,5) 122.1449 calculate D2E/DX2 analytically ! ! A2 A(3,1,20) 115.7052 calculate D2E/DX2 analytically ! ! A3 A(5,1,20) 122.1497 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 121.9181 calculate D2E/DX2 analytically ! ! A5 A(3,2,8) 101.7353 calculate D2E/DX2 analytically ! ! A6 A(3,2,22) 116.1671 calculate D2E/DX2 analytically ! ! A7 A(4,2,22) 121.9147 calculate D2E/DX2 analytically ! ! A8 A(1,3,2) 98.8093 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 112.9066 calculate D2E/DX2 analytically ! ! A10 A(7,6,9) 107.5464 calculate D2E/DX2 analytically ! ! A11 A(7,6,18) 106.7418 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 109.3346 calculate D2E/DX2 analytically ! ! A13 A(8,6,18) 104.918 calculate D2E/DX2 analytically ! ! A14 A(9,6,18) 115.5123 calculate D2E/DX2 analytically ! ! A15 A(6,7,10) 109.7932 calculate D2E/DX2 analytically ! ! A16 A(6,7,11) 109.9407 calculate D2E/DX2 analytically ! ! A17 A(6,7,16) 107.8242 calculate D2E/DX2 analytically ! ! A18 A(10,7,11) 109.4023 calculate D2E/DX2 analytically ! ! A19 A(10,7,16) 115.482 calculate D2E/DX2 analytically ! ! A20 A(11,7,16) 104.2054 calculate D2E/DX2 analytically ! ! A21 A(2,8,6) 127.042 calculate D2E/DX2 analytically ! ! A22 A(4,8,6) 136.9616 calculate D2E/DX2 analytically ! ! A23 A(4,8,22) 53.3794 calculate D2E/DX2 analytically ! ! A24 A(6,8,22) 93.0877 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 120.6563 calculate D2E/DX2 analytically ! ! A26 A(13,12,16) 120.6508 calculate D2E/DX2 analytically ! ! A27 A(14,12,16) 118.6895 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 121.5153 calculate D2E/DX2 analytically ! ! A29 A(12,14,18) 116.9584 calculate D2E/DX2 analytically ! ! A30 A(15,14,18) 121.5166 calculate D2E/DX2 analytically ! ! A31 A(7,16,12) 101.9475 calculate D2E/DX2 analytically ! ! A32 A(7,16,17) 116.3303 calculate D2E/DX2 analytically ! ! A33 A(7,16,20) 109.1895 calculate D2E/DX2 analytically ! ! A34 A(7,16,21) 128.7591 calculate D2E/DX2 analytically ! ! A35 A(12,16,17) 106.8023 calculate D2E/DX2 analytically ! ! A36 A(12,16,20) 113.6125 calculate D2E/DX2 analytically ! ! A37 A(12,16,21) 109.3627 calculate D2E/DX2 analytically ! ! A38 A(17,16,21) 92.3088 calculate D2E/DX2 analytically ! ! A39 A(6,18,14) 109.8511 calculate D2E/DX2 analytically ! ! A40 A(6,18,19) 117.715 calculate D2E/DX2 analytically ! ! A41 A(6,18,22) 99.1787 calculate D2E/DX2 analytically ! ! A42 A(6,18,23) 118.4264 calculate D2E/DX2 analytically ! ! A43 A(14,18,19) 106.05 calculate D2E/DX2 analytically ! ! A44 A(14,18,22) 114.2762 calculate D2E/DX2 analytically ! ! A45 A(14,18,23) 108.8701 calculate D2E/DX2 analytically ! ! A46 A(19,18,23) 94.4981 calculate D2E/DX2 analytically ! ! A47 A(1,20,16) 109.801 calculate D2E/DX2 analytically ! ! A48 A(1,20,17) 106.1393 calculate D2E/DX2 analytically ! ! A49 A(1,20,21) 108.5825 calculate D2E/DX2 analytically ! ! A50 A(1,20,22) 103.8458 calculate D2E/DX2 analytically ! ! A51 A(16,20,22) 104.4589 calculate D2E/DX2 analytically ! ! A52 A(17,20,21) 94.1715 calculate D2E/DX2 analytically ! ! A53 A(17,20,22) 124.7149 calculate D2E/DX2 analytically ! ! A54 A(21,20,22) 118.3619 calculate D2E/DX2 analytically ! ! A55 A(2,22,18) 107.8133 calculate D2E/DX2 analytically ! ! A56 A(2,22,19) 102.9587 calculate D2E/DX2 analytically ! ! A57 A(2,22,20) 103.0308 calculate D2E/DX2 analytically ! ! A58 A(2,22,23) 109.0642 calculate D2E/DX2 analytically ! ! A59 A(8,22,18) 48.4058 calculate D2E/DX2 analytically ! ! A60 A(8,22,19) 56.5284 calculate D2E/DX2 analytically ! ! A61 A(8,22,20) 95.5551 calculate D2E/DX2 analytically ! ! A62 A(8,22,23) 145.7189 calculate D2E/DX2 analytically ! ! A63 A(18,22,20) 105.7305 calculate D2E/DX2 analytically ! ! A64 A(19,22,20) 125.9552 calculate D2E/DX2 analytically ! ! A65 A(19,22,23) 96.0899 calculate D2E/DX2 analytically ! ! A66 A(20,22,23) 118.3633 calculate D2E/DX2 analytically ! ! D1 D(5,1,3,2) -164.592 calculate D2E/DX2 analytically ! ! D2 D(20,1,3,2) 15.548 calculate D2E/DX2 analytically ! ! D3 D(3,1,20,16) -122.2825 calculate D2E/DX2 analytically ! ! D4 D(3,1,20,17) -144.0501 calculate D2E/DX2 analytically ! ! D5 D(3,1,20,21) 115.7444 calculate D2E/DX2 analytically ! ! D6 D(3,1,20,22) -11.0559 calculate D2E/DX2 analytically ! ! D7 D(5,1,20,16) 57.8574 calculate D2E/DX2 analytically ! ! D8 D(5,1,20,17) 36.0899 calculate D2E/DX2 analytically ! ! D9 D(5,1,20,21) -64.1156 calculate D2E/DX2 analytically ! ! D10 D(5,1,20,22) 169.0841 calculate D2E/DX2 analytically ! ! D11 D(4,2,3,1) 164.9569 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,1) 71.6642 calculate D2E/DX2 analytically ! ! D13 D(22,2,3,1) -14.9308 calculate D2E/DX2 analytically ! ! D14 D(3,2,8,6) -115.8376 calculate D2E/DX2 analytically ! ! D15 D(3,2,22,18) 120.7164 calculate D2E/DX2 analytically ! ! D16 D(3,2,22,19) 141.4034 calculate D2E/DX2 analytically ! ! D17 D(3,2,22,20) 9.2068 calculate D2E/DX2 analytically ! ! D18 D(3,2,22,23) -117.3694 calculate D2E/DX2 analytically ! ! D19 D(4,2,22,18) -59.1713 calculate D2E/DX2 analytically ! ! D20 D(4,2,22,19) -38.4843 calculate D2E/DX2 analytically ! ! D21 D(4,2,22,20) -170.6809 calculate D2E/DX2 analytically ! ! D22 D(4,2,22,23) 62.7429 calculate D2E/DX2 analytically ! ! D23 D(8,6,7,10) 31.2807 calculate D2E/DX2 analytically ! ! D24 D(8,6,7,11) 151.6879 calculate D2E/DX2 analytically ! ! D25 D(8,6,7,16) -95.3039 calculate D2E/DX2 analytically ! ! D26 D(9,6,7,10) -89.4213 calculate D2E/DX2 analytically ! ! D27 D(9,6,7,11) 30.9859 calculate D2E/DX2 analytically ! ! D28 D(9,6,7,16) 143.9941 calculate D2E/DX2 analytically ! ! D29 D(18,6,7,10) 146.0492 calculate D2E/DX2 analytically ! ! D30 D(18,6,7,11) -93.5436 calculate D2E/DX2 analytically ! ! D31 D(18,6,7,16) 19.4646 calculate D2E/DX2 analytically ! ! D32 D(7,6,8,2) 84.4035 calculate D2E/DX2 analytically ! ! D33 D(7,6,8,4) 119.1894 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,22) 84.0275 calculate D2E/DX2 analytically ! ! D35 D(9,6,8,2) -155.9194 calculate D2E/DX2 analytically ! ! D36 D(9,6,8,4) -121.1335 calculate D2E/DX2 analytically ! ! D37 D(9,6,8,22) -156.2954 calculate D2E/DX2 analytically ! ! D38 D(18,6,8,2) -31.4582 calculate D2E/DX2 analytically ! ! D39 D(18,6,8,4) 3.3276 calculate D2E/DX2 analytically ! ! D40 D(18,6,8,22) -31.8342 calculate D2E/DX2 analytically ! ! D41 D(7,6,18,14) 39.1685 calculate D2E/DX2 analytically ! ! D42 D(7,6,18,19) 160.615 calculate D2E/DX2 analytically ! ! D43 D(7,6,18,22) -80.9054 calculate D2E/DX2 analytically ! ! D44 D(7,6,18,23) -86.7349 calculate D2E/DX2 analytically ! ! D45 D(8,6,18,14) 159.2199 calculate D2E/DX2 analytically ! ! D46 D(8,6,18,19) -79.3336 calculate D2E/DX2 analytically ! ! D47 D(8,6,18,22) 39.146 calculate D2E/DX2 analytically ! ! D48 D(8,6,18,23) 33.3164 calculate D2E/DX2 analytically ! ! D49 D(9,6,18,14) -80.3296 calculate D2E/DX2 analytically ! ! D50 D(9,6,18,19) 41.1169 calculate D2E/DX2 analytically ! ! D51 D(9,6,18,22) 159.5966 calculate D2E/DX2 analytically ! ! D52 D(9,6,18,23) 153.767 calculate D2E/DX2 analytically ! ! D53 D(6,7,16,12) -65.3049 calculate D2E/DX2 analytically ! ! D54 D(6,7,16,17) 178.9486 calculate D2E/DX2 analytically ! ! D55 D(6,7,16,20) 55.1692 calculate D2E/DX2 analytically ! ! D56 D(6,7,16,21) 61.8861 calculate D2E/DX2 analytically ! ! D57 D(10,7,16,12) 171.5153 calculate D2E/DX2 analytically ! ! D58 D(10,7,16,17) 55.7688 calculate D2E/DX2 analytically ! ! D59 D(10,7,16,20) -68.0107 calculate D2E/DX2 analytically ! ! D60 D(10,7,16,21) -61.2937 calculate D2E/DX2 analytically ! ! D61 D(11,7,16,12) 51.4988 calculate D2E/DX2 analytically ! ! D62 D(11,7,16,17) -64.2477 calculate D2E/DX2 analytically ! ! D63 D(11,7,16,20) 171.9729 calculate D2E/DX2 analytically ! ! D64 D(11,7,16,21) 178.6898 calculate D2E/DX2 analytically ! ! D65 D(4,8,22,18) -123.2756 calculate D2E/DX2 analytically ! ! D66 D(4,8,22,19) -99.4016 calculate D2E/DX2 analytically ! ! D67 D(4,8,22,20) 130.59 calculate D2E/DX2 analytically ! ! D68 D(4,8,22,23) -57.4867 calculate D2E/DX2 analytically ! ! D69 D(6,8,22,18) 27.4034 calculate D2E/DX2 analytically ! ! D70 D(6,8,22,19) 51.2774 calculate D2E/DX2 analytically ! ! D71 D(6,8,22,20) -78.7311 calculate D2E/DX2 analytically ! ! D72 D(6,8,22,23) 93.1923 calculate D2E/DX2 analytically ! ! D73 D(13,12,14,15) 4.4817 calculate D2E/DX2 analytically ! ! D74 D(13,12,14,18) -174.404 calculate D2E/DX2 analytically ! ! D75 D(16,12,14,15) -174.847 calculate D2E/DX2 analytically ! ! D76 D(16,12,14,18) 6.2673 calculate D2E/DX2 analytically ! ! D77 D(13,12,16,7) -122.4257 calculate D2E/DX2 analytically ! ! D78 D(13,12,16,17) 0.0865 calculate D2E/DX2 analytically ! ! D79 D(13,12,16,20) 120.2408 calculate D2E/DX2 analytically ! ! D80 D(13,12,16,21) 98.7552 calculate D2E/DX2 analytically ! ! D81 D(14,12,16,7) 56.9031 calculate D2E/DX2 analytically ! ! D82 D(14,12,16,17) 179.4152 calculate D2E/DX2 analytically ! ! D83 D(14,12,16,20) -60.4305 calculate D2E/DX2 analytically ! ! D84 D(14,12,16,21) -81.916 calculate D2E/DX2 analytically ! ! D85 D(12,14,18,6) -58.7819 calculate D2E/DX2 analytically ! ! D86 D(12,14,18,19) 173.0206 calculate D2E/DX2 analytically ! ! D87 D(12,14,18,22) 51.6366 calculate D2E/DX2 analytically ! ! D88 D(12,14,18,23) 72.3843 calculate D2E/DX2 analytically ! ! D89 D(15,14,18,6) 122.3324 calculate D2E/DX2 analytically ! ! D90 D(15,14,18,19) -5.8651 calculate D2E/DX2 analytically ! ! D91 D(15,14,18,22) -127.2491 calculate D2E/DX2 analytically ! ! D92 D(15,14,18,23) -106.5014 calculate D2E/DX2 analytically ! ! D93 D(7,16,20,1) 44.5441 calculate D2E/DX2 analytically ! ! D94 D(7,16,20,22) -66.2803 calculate D2E/DX2 analytically ! ! D95 D(12,16,20,1) 157.5835 calculate D2E/DX2 analytically ! ! D96 D(12,16,20,22) 46.7591 calculate D2E/DX2 analytically ! ! D97 D(6,18,22,2) -44.8375 calculate D2E/DX2 analytically ! ! D98 D(6,18,22,8) -18.5359 calculate D2E/DX2 analytically ! ! D99 D(6,18,22,20) 64.8291 calculate D2E/DX2 analytically ! ! D100 D(14,18,22,2) -161.5957 calculate D2E/DX2 analytically ! ! D101 D(14,18,22,8) -135.2941 calculate D2E/DX2 analytically ! ! D102 D(14,18,22,20) -51.9291 calculate D2E/DX2 analytically ! ! D103 D(1,20,22,2) 0.9774 calculate D2E/DX2 analytically ! ! D104 D(1,20,22,8) -63.7883 calculate D2E/DX2 analytically ! ! D105 D(1,20,22,18) -112.0645 calculate D2E/DX2 analytically ! ! D106 D(1,20,22,19) -115.9089 calculate D2E/DX2 analytically ! ! D107 D(1,20,22,23) 121.3714 calculate D2E/DX2 analytically ! ! D108 D(16,20,22,2) 116.0558 calculate D2E/DX2 analytically ! ! D109 D(16,20,22,8) 51.29 calculate D2E/DX2 analytically ! ! D110 D(16,20,22,18) 3.0138 calculate D2E/DX2 analytically ! ! D111 D(16,20,22,19) -0.8306 calculate D2E/DX2 analytically ! ! D112 D(16,20,22,23) -123.5503 calculate D2E/DX2 analytically ! ! D113 D(17,20,22,2) 122.2459 calculate D2E/DX2 analytically ! ! D114 D(17,20,22,8) 57.4801 calculate D2E/DX2 analytically ! ! D115 D(17,20,22,18) 9.2039 calculate D2E/DX2 analytically ! ! D116 D(17,20,22,19) 5.3596 calculate D2E/DX2 analytically ! ! D117 D(17,20,22,23) -117.3602 calculate D2E/DX2 analytically ! ! D118 D(21,20,22,2) -119.4224 calculate D2E/DX2 analytically ! ! D119 D(21,20,22,8) 175.8118 calculate D2E/DX2 analytically ! ! D120 D(21,20,22,18) 127.5356 calculate D2E/DX2 analytically ! ! D121 D(21,20,22,19) 123.6913 calculate D2E/DX2 analytically ! ! D122 D(21,20,22,23) 0.9715 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.612255 -0.317815 2.716153 2 6 0 1.787874 1.722648 3.311787 3 8 0 0.933897 0.900918 2.557041 4 8 0 1.740113 2.977957 3.237690 5 8 0 1.379670 -1.314169 1.983519 6 6 0 4.778337 1.493866 2.045226 7 6 0 4.955444 -0.093747 1.686380 8 1 0 3.795932 1.861517 1.834008 9 1 0 5.492831 2.037763 1.463354 10 1 0 4.327707 -0.350366 0.858737 11 1 0 5.975212 -0.299808 1.436355 12 6 0 5.763951 -0.508329 3.785108 13 1 0 6.454204 -1.224593 4.179335 14 6 0 5.915733 0.793561 4.037494 15 1 0 6.762843 1.163812 4.576214 16 6 0 4.709093 -0.910326 2.995450 17 1 0 4.774685 -1.974903 2.910168 18 6 0 4.932862 1.625404 3.598988 19 1 0 5.164134 2.591720 3.996036 20 6 0 2.661247 -0.358326 3.851705 21 1 0 2.341635 -1.067948 4.585996 22 6 0 2.793486 0.994608 4.238417 23 1 0 2.584246 1.255546 5.254798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.132865 0.000000 3 O 1.403850 1.405048 0.000000 4 O 3.339230 1.258400 2.329669 0.000000 5 O 1.258400 3.339639 2.331148 4.486113 0.000000 6 C 3.708963 3.255670 3.923425 3.585429 4.409060 7 C 3.505360 3.996841 4.233232 4.709594 3.789971 8 H 3.208755 2.497080 3.104315 2.728214 3.993201 9 H 4.709259 4.152434 4.824153 4.256187 5.331427 10 H 3.290097 4.094581 3.995985 4.840743 3.299239 11 H 4.546823 5.014117 5.302126 5.650187 4.737860 12 C 4.291333 4.583718 5.179145 5.352114 4.808016 13 H 5.138835 5.586905 6.133794 6.385200 5.529967 14 C 4.636919 4.292909 5.198265 4.779861 5.407144 15 H 5.673059 5.163466 6.174365 5.505505 6.468462 16 C 3.165356 3.945395 4.210096 4.898190 3.503163 17 H 3.575548 4.770138 4.811102 5.817793 3.580694 18 C 3.947395 3.159570 4.195504 3.486199 4.886307 19 H 4.766480 3.552831 4.777491 3.528199 5.798996 20 C 1.546449 2.320506 2.499118 3.515151 2.458901 21 H 2.142664 3.117321 3.158294 4.306867 2.785478 22 C 2.331319 1.549174 2.508760 2.458602 3.523336 23 H 3.140852 2.151206 3.182343 2.783521 4.330786 6 7 8 9 10 6 C 0.000000 7 C 1.637270 0.000000 8 H 1.070000 2.278008 0.000000 9 H 1.070000 2.209493 1.745828 0.000000 10 H 2.238753 1.070000 2.475150 2.725111 0.000000 11 H 2.240648 1.070000 3.094950 2.386977 1.746559 12 C 2.829737 2.286967 3.646376 3.456389 3.263648 13 H 3.840960 3.120885 4.700112 4.352443 4.038891 14 C 2.398589 2.690206 3.238740 2.890169 3.732947 15 H 3.233125 3.633082 4.099884 3.473703 4.694918 16 C 2.586090 1.562420 3.141007 3.413618 2.241552 17 H 3.574983 2.251462 4.102950 4.325563 2.654672 18 C 1.566958 2.571781 2.112703 2.246004 3.432033 19 H 2.271515 3.548210 2.660740 2.613310 4.381566 20 C 3.343060 3.165750 3.207228 4.411726 3.425640 21 H 4.353840 4.023536 4.274364 5.415383 4.283908 22 C 2.999830 3.517310 2.745471 4.009440 3.947788 23 H 3.895149 4.491857 3.679292 4.842187 4.994393 11 12 13 14 15 11 H 0.000000 12 C 2.367436 0.000000 13 H 2.934042 1.070000 0.000000 14 C 2.822219 1.334786 2.093566 0.000000 15 H 3.552642 2.102306 2.440748 1.070000 0.000000 16 C 2.099182 1.377638 2.132079 2.333467 3.319451 17 H 2.533640 1.973577 2.234846 3.199570 4.071857 18 C 3.077323 2.297426 3.282342 1.360252 2.125293 19 H 3.945979 3.164581 4.032632 1.949357 2.220674 20 C 4.101182 3.107041 3.904393 3.457317 4.434513 21 H 4.869616 3.559051 4.135594 4.066971 4.952568 22 C 4.432882 3.359757 4.281262 3.135158 3.987296 23 H 5.338378 3.921959 4.720623 3.576879 4.234331 16 17 18 19 20 16 C 0.000000 17 H 1.070000 0.000000 18 C 2.616153 3.669019 0.000000 19 H 3.670498 4.710077 1.070000 0.000000 20 C 2.287257 2.822486 3.026431 3.871439 0.000000 21 H 2.856490 3.090420 3.865590 4.659155 1.070000 22 C 2.973767 3.808857 2.320281 2.868708 1.413317 23 H 3.782939 4.553143 2.897326 3.166333 2.139902 21 22 23 21 H 0.000000 22 C 2.139888 0.000000 23 H 2.429976 1.070000 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.691267 1.085151 -0.113741 2 6 0 -1.714633 -1.047539 -0.127883 3 8 0 -2.524625 0.025945 0.279186 4 8 0 -1.921576 -2.224287 0.267097 5 8 0 -1.863662 2.261338 0.299096 6 6 0 1.159069 -0.762623 1.375460 7 6 0 1.496590 0.838622 1.323041 8 1 0 0.124450 -0.964370 1.559204 9 1 0 1.748173 -1.190977 2.159277 10 1 0 0.834912 1.369913 1.974816 11 1 0 2.508081 1.008524 1.627869 12 6 0 2.530098 0.584649 -0.701208 13 1 0 3.334442 1.097398 -1.185995 14 6 0 2.543305 -0.744856 -0.583316 15 1 0 3.382727 -1.326388 -0.902832 16 6 0 1.467211 1.284817 -0.174024 17 1 0 1.654558 2.320982 -0.364186 18 6 0 1.431680 -1.328611 -0.060052 19 1 0 1.577093 -2.384008 -0.159515 20 6 0 -0.549907 0.714347 -1.089090 21 1 0 -0.715045 1.222479 -2.016145 22 6 0 -0.550505 -0.698970 -1.088740 23 1 0 -0.700331 -1.207451 -2.018202 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2608656 0.7319218 0.5813970 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 791.8409499839 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) = -605.451937502 A.U. after 17 cycles Convg = 0.5319D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=45485920. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 66 vectors produced by pass 0 Test12= 5.87D-11 1.39D-07 XBig12= 1.16D-01 9.27D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.87D-11 1.39D-07 XBig12= 2.90D-02 6.14D-02. 66 vectors produced by pass 2 Test12= 5.87D-11 1.39D-07 XBig12= 7.77D-04 3.72D-03. 66 vectors produced by pass 3 Test12= 5.87D-11 1.39D-07 XBig12= 1.07D-05 3.85D-04. 66 vectors produced by pass 4 Test12= 5.87D-11 1.39D-07 XBig12= 1.05D-07 3.89D-05. 29 vectors produced by pass 5 Test12= 5.87D-11 1.39D-07 XBig12= 8.61D-10 3.95D-06. 3 vectors produced by pass 6 Test12= 5.87D-11 1.39D-07 XBig12= 5.89D-12 2.98D-07. Inverted reduced A of dimension 362 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -20.56091 -20.46937 -20.46870 -11.35922 -11.35788 Alpha occ. eigenvalues -- -11.24140 -11.23462 -11.23099 -11.22926 -11.20340 Alpha occ. eigenvalues -- -11.20268 -11.19712 -11.19318 -1.50390 -1.38878 Alpha occ. eigenvalues -- -1.35529 -1.19554 -1.12188 -1.05272 -1.02920 Alpha occ. eigenvalues -- -0.91274 -0.86463 -0.86089 -0.82575 -0.79208 Alpha occ. eigenvalues -- -0.74037 -0.69825 -0.68903 -0.67147 -0.64747 Alpha occ. eigenvalues -- -0.64173 -0.61699 -0.60781 -0.59300 -0.58913 Alpha occ. eigenvalues -- -0.57238 -0.57175 -0.54949 -0.51339 -0.50554 Alpha occ. eigenvalues -- -0.49439 -0.47072 -0.44982 -0.44584 -0.43304 Alpha occ. eigenvalues -- -0.36297 -0.33498 Alpha virt. eigenvalues -- 0.05735 0.06924 0.17296 0.17474 0.24369 Alpha virt. eigenvalues -- 0.25701 0.27468 0.28850 0.29173 0.30398 Alpha virt. eigenvalues -- 0.32921 0.33203 0.33425 0.35732 0.36655 Alpha virt. eigenvalues -- 0.37692 0.38521 0.39488 0.40623 0.43749 Alpha virt. eigenvalues -- 0.45411 0.47666 0.52372 0.55916 0.57957 Alpha virt. eigenvalues -- 0.63997 0.64337 0.65490 0.80663 0.84123 Alpha virt. eigenvalues -- 0.90745 0.91820 0.95259 0.96404 0.97359 Alpha virt. eigenvalues -- 0.99215 1.00458 1.01608 1.02202 1.02971 Alpha virt. eigenvalues -- 1.03974 1.05041 1.05860 1.07056 1.09459 Alpha virt. eigenvalues -- 1.10942 1.12452 1.14000 1.19555 1.21876 Alpha virt. eigenvalues -- 1.24313 1.26909 1.27742 1.28530 1.29924 Alpha virt. eigenvalues -- 1.30834 1.32624 1.35371 1.36475 1.36852 Alpha virt. eigenvalues -- 1.37724 1.40078 1.42112 1.44675 1.49331 Alpha virt. eigenvalues -- 1.54614 1.58030 1.61349 1.71519 1.75996 Alpha virt. eigenvalues -- 1.80922 1.89977 1.91391 1.92435 1.93620 Alpha virt. eigenvalues -- 1.97334 1.98439 1.99358 2.01359 2.07342 Alpha virt. eigenvalues -- 2.13591 2.16387 2.21314 2.36615 2.40746 Alpha virt. eigenvalues -- 2.64658 3.05707 3.45833 3.53888 3.83625 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.630335 -0.151359 0.182021 -0.001965 0.510794 0.000606 2 C -0.151359 4.649845 0.181577 0.500765 -0.002001 -0.005352 3 O 0.182021 0.181577 8.479460 -0.037491 -0.037367 -0.000022 4 O -0.001965 0.500765 -0.037491 8.175035 -0.000002 -0.001462 5 O 0.510794 -0.002001 -0.037367 -0.000002 8.164392 0.000000 6 C 0.000606 -0.005352 -0.000022 -0.001462 0.000000 5.436218 7 C -0.001713 0.000519 -0.000024 0.000011 -0.000276 0.252792 8 H -0.000140 0.002996 -0.000549 0.004215 -0.000011 0.369801 9 H 0.000002 0.000000 0.000000 -0.000015 0.000000 0.386803 10 H 0.001088 -0.000050 -0.000020 0.000000 0.000681 -0.027805 11 H 0.000008 0.000002 0.000000 0.000000 -0.000002 -0.037510 12 C 0.000190 -0.000027 -0.000001 0.000000 0.000017 -0.002301 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000035 14 C -0.000030 0.000147 -0.000001 0.000019 0.000000 -0.127674 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.003294 16 C -0.005162 0.001705 0.000101 -0.000002 -0.000046 -0.061810 17 H -0.000019 -0.000003 0.000000 0.000000 0.000137 0.002284 18 C 0.001420 -0.004196 0.000113 0.000255 0.000000 0.290425 19 H -0.000004 0.000066 0.000000 0.000210 0.000000 -0.027442 20 C 0.183017 -0.100193 -0.070049 0.003762 -0.072410 -0.005298 21 H -0.042507 0.005532 0.001057 -0.000024 -0.000270 0.000001 22 C -0.095026 0.188013 -0.069609 -0.072416 0.003620 -0.017014 23 H 0.005439 -0.041202 0.000970 -0.000262 -0.000022 -0.000113 7 8 9 10 11 12 1 C -0.001713 -0.000140 0.000002 0.001088 0.000008 0.000190 2 C 0.000519 0.002996 0.000000 -0.000050 0.000002 -0.000027 3 O -0.000024 -0.000549 0.000000 -0.000020 0.000000 -0.000001 4 O 0.000011 0.004215 -0.000015 0.000000 0.000000 0.000000 5 O -0.000276 -0.000011 0.000000 0.000681 -0.000002 0.000017 6 C 0.252792 0.369801 0.386803 -0.027805 -0.037510 -0.002301 7 C 5.502845 -0.028438 -0.039548 0.379852 0.390420 -0.170122 8 H -0.028438 0.480076 -0.024778 -0.001371 0.001909 0.000239 9 H -0.039548 -0.024778 0.462198 0.000840 -0.003124 0.000355 10 H 0.379852 -0.001371 0.000840 0.445001 -0.024816 0.006243 11 H 0.390420 0.001909 -0.003124 -0.024816 0.496209 -0.011596 12 C -0.170122 0.000239 0.000355 0.006243 -0.011596 5.515841 13 H 0.003924 0.000002 0.000000 -0.000051 0.000097 0.407746 14 C -0.022294 0.006518 -0.001048 0.000377 0.001212 0.404849 15 H -0.000101 -0.000073 -0.000031 0.000002 -0.000129 -0.037468 16 C 0.277831 0.001226 0.003057 -0.029079 -0.061497 0.309200 17 H -0.033082 -0.000040 -0.000024 -0.001326 0.000341 -0.072333 18 C -0.057732 -0.056688 -0.031268 0.002184 0.002238 -0.132186 19 H 0.002427 -0.000135 -0.001132 -0.000021 -0.000037 0.007634 20 C -0.007892 0.002022 -0.000009 -0.000583 0.000934 -0.008307 21 H -0.000111 -0.000014 0.000000 0.000013 -0.000001 -0.000680 22 C -0.002809 -0.009841 0.000987 0.000282 -0.000070 -0.010548 23 H -0.000013 0.000210 0.000000 -0.000001 0.000001 -0.000058 13 14 15 16 17 18 1 C 0.000000 -0.000030 0.000000 -0.005162 -0.000019 0.001420 2 C 0.000000 0.000147 0.000000 0.001705 -0.000003 -0.004196 3 O 0.000000 -0.000001 0.000000 0.000101 0.000000 0.000113 4 O 0.000000 0.000019 0.000000 -0.000002 0.000000 0.000255 5 O 0.000000 0.000000 0.000000 -0.000046 0.000137 0.000000 6 C -0.000035 -0.127674 0.003294 -0.061810 0.002284 0.290425 7 C 0.003924 -0.022294 -0.000101 0.277831 -0.033082 -0.057732 8 H 0.000002 0.006518 -0.000073 0.001226 -0.000040 -0.056688 9 H 0.000000 -0.001048 -0.000031 0.003057 -0.000024 -0.031268 10 H -0.000051 0.000377 0.000002 -0.029079 -0.001326 0.002184 11 H 0.000097 0.001212 -0.000129 -0.061497 0.000341 0.002238 12 C 0.407746 0.404849 -0.037468 0.309200 -0.072333 -0.132186 13 H 0.411193 -0.039007 -0.001568 -0.034247 -0.006569 0.002679 14 C -0.039007 5.474875 0.406275 -0.121695 0.007543 0.319974 15 H -0.001568 0.406275 0.411238 0.002528 -0.000046 -0.034802 16 C -0.034247 -0.121695 0.002528 5.409005 0.405452 -0.039519 17 H -0.006569 0.007543 -0.000046 0.405452 0.462127 -0.000205 18 C 0.002679 0.319974 -0.034802 -0.039519 -0.000205 5.368743 19 H -0.000065 -0.073780 -0.006598 -0.000108 0.000004 0.403102 20 C 0.000624 -0.005914 -0.000063 0.176432 -0.007026 -0.018554 21 H -0.000010 -0.000029 0.000001 -0.003021 0.000251 0.000691 22 C -0.000053 -0.008913 0.000517 -0.023262 0.000215 0.176494 23 H 0.000002 -0.000547 -0.000012 0.000889 -0.000006 -0.002698 19 20 21 22 23 1 C -0.000004 0.183017 -0.042507 -0.095026 0.005439 2 C 0.000066 -0.100193 0.005532 0.188013 -0.041202 3 O 0.000000 -0.070049 0.001057 -0.069609 0.000970 4 O 0.000210 0.003762 -0.000024 -0.072416 -0.000262 5 O 0.000000 -0.072410 -0.000270 0.003620 -0.000022 6 C -0.027442 -0.005298 0.000001 -0.017014 -0.000113 7 C 0.002427 -0.007892 -0.000111 -0.002809 -0.000013 8 H -0.000135 0.002022 -0.000014 -0.009841 0.000210 9 H -0.001132 -0.000009 0.000000 0.000987 0.000000 10 H -0.000021 -0.000583 0.000013 0.000282 -0.000001 11 H -0.000037 0.000934 -0.000001 -0.000070 0.000001 12 C 0.007634 -0.008307 -0.000680 -0.010548 -0.000058 13 H -0.000065 0.000624 -0.000010 -0.000053 0.000002 14 C -0.073780 -0.005914 -0.000029 -0.008913 -0.000547 15 H -0.006598 -0.000063 0.000001 0.000517 -0.000012 16 C -0.000108 0.176432 -0.003021 -0.023262 0.000889 17 H 0.000004 -0.007026 0.000251 0.000215 -0.000006 18 C 0.403102 -0.018554 0.000691 0.176494 -0.002698 19 H 0.458564 0.000175 -0.000004 -0.006693 0.000180 20 C 0.000175 5.779130 0.386437 0.120724 -0.042775 21 H -0.000004 0.386437 0.418072 -0.041619 -0.001646 22 C -0.006693 0.120724 -0.041619 5.794720 0.388782 23 H 0.000180 -0.042775 -0.001646 0.388782 0.419373 Mulliken atomic charges: 1 1 C 0.783006 2 C 0.773216 3 O -0.630167 4 O -0.570633 5 O -0.567233 6 C -0.428384 7 C -0.446466 8 H 0.252864 9 H 0.246733 10 H 0.248560 11 H 0.245411 12 C -0.206686 13 H 0.255337 14 C -0.220855 15 H 0.257035 16 C -0.207977 17 H 0.242327 18 C -0.190470 19 H 0.243657 20 C -0.314183 21 H 0.277880 22 C -0.316481 23 H 0.273509 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.783006 2 C 0.773216 3 O -0.630167 4 O -0.570633 5 O -0.567233 6 C 0.071213 7 C 0.047505 12 C 0.048651 14 C 0.036181 16 C 0.034350 18 C 0.053187 20 C -0.036303 22 C -0.042971 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.007660 2 C -0.007344 3 O -0.363764 4 O 0.034484 5 O 0.044177 6 C -0.749804 7 C -0.991186 8 H 0.274665 9 H 0.646679 10 H 0.438300 11 H 0.595882 12 C -0.775023 13 H 0.811369 14 C -0.748745 15 H 0.824626 16 C -0.626333 17 H 0.645430 18 C -0.701167 19 H 0.650732 20 C -0.627257 21 H 0.636435 22 C -0.636652 23 H 0.632158 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007660 2 C -0.007344 3 O -0.363764 4 O 0.034484 5 O 0.044177 6 C 0.171539 7 C 0.042995 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.036346 13 H 0.000000 14 C 0.075881 15 H 0.000000 16 C 0.019097 17 H 0.000000 18 C -0.050435 19 H 0.000000 20 C 0.009178 21 H 0.000000 22 C -0.004494 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2080.7946 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.5428 Y= -0.0083 Z= -2.4432 Tot= 6.9841 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.9357 YY= -88.2478 ZZ= -71.4262 XY= -0.2119 XZ= 6.2608 YZ= -0.6254 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6009 YY= -8.7112 ZZ= 8.1104 XY= -0.2119 XZ= 6.2608 YZ= -0.6254 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.4800 YYY= -1.3719 ZZZ= 2.6589 XYY= 35.5230 XXY= 0.5996 XXZ= -16.7313 XZZ= -8.7868 YZZ= 0.7150 YYZ= -9.2572 XYZ= -0.6119 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1515.0606 YYYY= -855.7787 ZZZZ= -372.9042 XXXY= -3.0174 XXXZ= -5.5403 YYYX= -3.0199 YYYZ= -1.6561 ZZZX= 11.0935 ZZZY= -1.7547 XXYY= -412.3110 XXZZ= -307.5517 YYZZ= -183.6918 XXYZ= -2.3289 YYXZ= 10.9903 ZZXY= 0.3546 N-N= 7.918409499839D+02 E-N=-3.000088614457D+03 KE= 6.036062875251D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 118.036 0.644 119.399 0.422 -1.593 69.705 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010245875 -0.136979511 -0.077737632 2 6 0.013142247 0.155768422 0.012334117 3 8 0.061422447 -0.015081134 0.033694932 4 8 -0.007214034 -0.100363667 -0.000287942 5 8 0.007803070 0.085472929 0.055691255 6 6 -0.024601101 -0.039817001 0.015064925 7 6 -0.037951642 0.030817451 0.009579344 8 1 -0.004270065 -0.001790800 -0.015321363 9 1 0.008827028 0.008848765 0.007029810 10 1 -0.007799183 -0.003617106 -0.002827926 11 1 0.005163425 0.003036507 -0.007680989 12 6 0.024797247 -0.001380547 0.050194400 13 1 -0.001932122 -0.003585173 0.005461729 14 6 0.029947166 -0.035855015 0.034321001 15 1 -0.003874204 -0.000023601 0.010626250 16 6 -0.031077599 -0.022215260 -0.028941992 17 1 -0.023774496 -0.006969532 -0.012381490 18 6 -0.025570676 0.054010767 -0.026679191 19 1 -0.026175070 0.017145077 -0.007379940 20 6 0.013843646 0.004483952 -0.030373426 21 1 0.017065388 -0.012992129 -0.000399365 22 6 0.005153810 0.013192631 -0.028746084 23 1 0.017320592 0.007893975 0.004759578 ------------------------------------------------------------------- Cartesian Forces: Max 0.155768422 RMS 0.037844926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.101539670 RMS 0.014672244 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03560 -0.00358 -0.00156 0.00180 0.00382 Eigenvalues --- 0.00495 0.00619 0.00879 0.01157 0.01298 Eigenvalues --- 0.01454 0.01489 0.01695 0.02092 0.02281 Eigenvalues --- 0.02380 0.02851 0.03051 0.03235 0.03335 Eigenvalues --- 0.03518 0.03924 0.04263 0.04381 0.04799 Eigenvalues --- 0.05783 0.06505 0.06688 0.07131 0.07296 Eigenvalues --- 0.07553 0.09015 0.09242 0.10485 0.13178 Eigenvalues --- 0.14437 0.14798 0.15251 0.16683 0.17960 Eigenvalues --- 0.18863 0.20324 0.21459 0.23342 0.24459 Eigenvalues --- 0.25741 0.30024 0.30394 0.31104 0.31889 Eigenvalues --- 0.32356 0.33381 0.39935 0.40234 0.40237 Eigenvalues --- 0.40491 0.40837 0.43264 0.47511 0.51558 Eigenvalues --- 0.52771 0.57756 0.65563 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R29 R24 1 0.43907 0.40079 0.31496 0.29901 0.27087 R28 D89 R31 D77 D72 1 0.25301 0.11042 -0.10960 -0.10724 -0.10466 RFO step: Lambda0=2.119197766D-02 Lambda=-1.14927005D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.315 Iteration 1 RMS(Cart)= 0.02488332 RMS(Int)= 0.00057619 Iteration 2 RMS(Cart)= 0.00054568 RMS(Int)= 0.00031568 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00031568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65289 -0.00387 0.00000 -0.00933 -0.00934 2.64355 R2 2.37803 -0.10154 0.00000 -0.04351 -0.04351 2.33452 R3 2.92237 -0.01734 0.00000 -0.01724 -0.01736 2.90500 R4 2.65516 -0.01209 0.00000 -0.00469 -0.00437 2.65078 R5 2.37803 -0.08335 0.00000 -0.04198 -0.04161 2.33642 R6 4.71880 -0.01611 0.00000 0.02007 0.02151 4.74030 R7 2.92752 -0.01836 0.00000 -0.02607 -0.02584 2.90168 R8 5.15558 -0.00898 0.00000 0.08363 0.08288 5.23846 R9 3.09399 -0.00426 0.00000 -0.02108 -0.02146 3.07253 R10 2.02201 -0.00964 0.00000 -0.00126 -0.00137 2.02064 R11 2.02201 0.00657 0.00000 0.00473 0.00473 2.02674 R12 2.96112 0.01020 0.00000 -0.01142 -0.01131 2.94981 R13 2.02201 0.00763 0.00000 0.00439 0.00439 2.02639 R14 2.02201 0.00613 0.00000 0.00434 0.00434 2.02635 R15 2.95255 0.01009 0.00000 -0.00172 -0.00220 2.95034 R16 5.18819 -0.01205 0.00000 0.02562 0.02527 5.21345 R17 2.02201 0.00317 0.00000 0.00182 0.00182 2.02382 R18 2.52238 0.01399 0.00000 0.02114 0.02175 2.54413 R19 2.60336 0.05390 0.00000 0.01051 0.01059 2.61395 R20 2.02201 0.00227 0.00000 0.00135 0.00135 2.02335 R21 2.57050 0.06208 0.00000 0.00976 0.01025 2.58075 R22 2.02201 0.01300 0.00000 0.00583 0.00597 2.02798 R23 4.32229 -0.02469 0.00000 -0.00558 -0.00557 4.31672 R24 5.39798 -0.01867 0.00000 -0.04871 -0.04896 5.34902 R25 5.33373 -0.01291 0.00000 -0.01686 -0.01706 5.31666 R26 2.02201 0.01151 0.00000 0.00336 0.00351 2.02552 R27 4.38470 -0.01712 0.00000 0.13675 0.13647 4.52117 R28 5.47515 -0.01199 0.00000 0.10848 0.10863 5.58378 R29 5.42107 -0.00917 0.00000 0.11656 0.11650 5.53758 R30 2.02201 0.01464 0.00000 0.00540 0.00561 2.02762 R31 2.67078 0.04312 0.00000 -0.00959 -0.01003 2.66076 R32 2.02201 0.00985 0.00000 0.00158 0.00141 2.02342 A1 2.13183 0.00339 0.00000 0.00389 0.00399 2.13582 A2 2.01944 -0.03510 0.00000 -0.03519 -0.03539 1.98404 A3 2.13192 0.03171 0.00000 0.03131 0.03141 2.16333 A4 2.12787 0.00576 0.00000 0.00088 0.00102 2.12889 A5 1.77562 -0.01974 0.00000 -0.05129 -0.05135 1.72426 A6 2.02750 -0.03579 0.00000 -0.03544 -0.03575 1.99175 A7 2.12781 0.03003 0.00000 0.03454 0.03468 2.16250 A8 1.72455 0.05469 0.00000 0.04212 0.04230 1.76685 A9 1.97059 -0.00996 0.00000 -0.00868 -0.00887 1.96172 A10 1.87704 0.00374 0.00000 0.00301 0.00282 1.87985 A11 1.86300 0.00731 0.00000 0.01072 0.01093 1.87393 A12 1.90825 -0.00012 0.00000 -0.00431 -0.00405 1.90420 A13 1.83116 0.00354 0.00000 0.01643 0.01634 1.84751 A14 2.01607 -0.00514 0.00000 -0.01759 -0.01761 1.99846 A15 1.91625 -0.00417 0.00000 -0.00100 -0.00081 1.91544 A16 1.91883 -0.00508 0.00000 -0.00727 -0.00736 1.91146 A17 1.88189 0.01274 0.00000 0.01319 0.01299 1.89488 A18 1.90943 0.00213 0.00000 0.00130 0.00125 1.91068 A19 2.01554 -0.00197 0.00000 -0.00743 -0.00733 2.00821 A20 1.81873 -0.00382 0.00000 0.00103 0.00105 1.81977 A21 2.21730 -0.00541 0.00000 0.00104 0.00105 2.21836 A22 2.39043 -0.00563 0.00000 0.00019 0.00031 2.39074 A23 0.93165 -0.00851 0.00000 -0.01380 -0.01371 0.91794 A24 1.62469 -0.00297 0.00000 0.00973 0.00978 1.63446 A25 2.10585 0.00383 0.00000 -0.00391 -0.00362 2.10223 A26 2.10575 0.00161 0.00000 0.00073 0.00101 2.10676 A27 2.07152 -0.00551 0.00000 0.00322 0.00265 2.07417 A28 2.12084 0.00094 0.00000 -0.00326 -0.00319 2.11765 A29 2.04131 -0.00048 0.00000 0.00378 0.00358 2.04489 A30 2.12087 -0.00037 0.00000 -0.00070 -0.00063 2.12024 A31 1.77932 0.01274 0.00000 0.02726 0.02683 1.80615 A32 2.03035 -0.00006 0.00000 0.00151 0.00080 2.03115 A33 1.90572 -0.01269 0.00000 -0.02368 -0.02344 1.88227 A34 2.24727 -0.00729 0.00000 -0.01735 -0.01719 2.23008 A35 1.86405 0.00687 0.00000 0.01804 0.01816 1.88222 A36 1.98291 -0.00748 0.00000 -0.01064 -0.01058 1.97234 A37 1.90874 -0.01256 0.00000 -0.00971 -0.00970 1.89904 A38 1.61109 0.00094 0.00000 -0.01678 -0.01676 1.59433 A39 1.91726 0.00759 0.00000 0.03152 0.03028 1.94754 A40 2.05451 -0.00459 0.00000 0.00390 0.00256 2.05707 A41 1.73100 -0.00556 0.00000 -0.03025 -0.03007 1.70093 A42 2.06693 -0.00239 0.00000 -0.03313 -0.03307 2.03386 A43 1.85092 0.01245 0.00000 0.03387 0.03367 1.88459 A44 1.99450 -0.01189 0.00000 -0.03730 -0.03680 1.95770 A45 1.90014 -0.01373 0.00000 -0.03972 -0.03936 1.86078 A46 1.64930 0.00012 0.00000 0.00191 0.00216 1.65146 A47 1.91639 -0.00413 0.00000 -0.02662 -0.02698 1.88941 A48 1.85248 -0.01263 0.00000 -0.03305 -0.03322 1.81926 A49 1.89512 -0.00026 0.00000 0.01413 0.01383 1.90895 A50 1.81245 0.00542 0.00000 0.01087 0.01106 1.82351 A51 1.82315 0.00489 0.00000 0.02463 0.02463 1.84778 A52 1.64360 -0.00255 0.00000 -0.03323 -0.03304 1.61056 A53 2.17669 0.00966 0.00000 0.02882 0.02885 2.20553 A54 2.06581 -0.00217 0.00000 0.00757 0.00727 2.07307 A55 1.88170 -0.00422 0.00000 -0.01410 -0.01384 1.86786 A56 1.79697 -0.01327 0.00000 -0.02452 -0.02433 1.77264 A57 1.79823 0.01126 0.00000 0.01768 0.01764 1.81587 A58 1.90353 -0.00698 0.00000 0.00885 0.00820 1.91173 A59 0.84484 0.00427 0.00000 -0.00795 -0.00811 0.83673 A60 0.98661 0.00326 0.00000 -0.01615 -0.01634 0.97027 A61 1.66775 -0.00625 0.00000 -0.02222 -0.02229 1.64547 A62 2.54327 0.00480 0.00000 -0.00383 -0.00405 2.53922 A63 1.84535 0.00036 0.00000 -0.02065 -0.02086 1.82448 A64 2.19833 0.00405 0.00000 -0.02452 -0.02486 2.17348 A65 1.67708 -0.00109 0.00000 -0.00188 -0.00145 1.67563 A66 2.06583 0.00169 0.00000 0.02142 0.02085 2.08668 D1 -2.87267 0.00042 0.00000 0.00785 0.00820 -2.86447 D2 0.27136 0.00041 0.00000 0.00436 0.00457 0.27593 D3 -2.13423 -0.00110 0.00000 -0.03181 -0.03133 -2.16556 D4 -2.51415 -0.00196 0.00000 -0.03079 -0.03051 -2.54466 D5 2.02012 0.00594 0.00000 0.01419 0.01452 2.03464 D6 -0.19296 0.00540 0.00000 -0.00932 -0.00923 -0.20219 D7 1.00980 -0.00106 0.00000 -0.03526 -0.03499 0.97481 D8 0.62989 -0.00192 0.00000 -0.03424 -0.03417 0.59572 D9 -1.11903 0.00598 0.00000 0.01074 0.01086 -1.10817 D10 2.95107 0.00544 0.00000 -0.01277 -0.01289 2.93819 D11 2.87904 -0.00118 0.00000 -0.00313 -0.00289 2.87615 D12 1.25078 -0.01174 0.00000 -0.01663 -0.01577 1.23501 D13 -0.26059 0.00015 0.00000 0.00562 0.00516 -0.25543 D14 -2.02175 0.01128 0.00000 0.00965 0.00931 -2.01244 D15 2.10690 -0.00142 0.00000 -0.03829 -0.03819 2.06871 D16 2.46796 -0.00155 0.00000 -0.04947 -0.04931 2.41865 D17 0.16069 -0.00516 0.00000 -0.01768 -0.01727 0.14342 D18 -2.04848 -0.01015 0.00000 -0.05863 -0.05823 -2.10672 D19 -1.03273 -0.00006 0.00000 -0.02950 -0.02992 -1.06266 D20 -0.67168 -0.00019 0.00000 -0.04068 -0.04104 -0.71272 D21 -2.97894 -0.00380 0.00000 -0.00888 -0.00900 -2.98794 D22 1.09507 -0.00879 0.00000 -0.04983 -0.04997 1.04510 D23 0.54595 -0.00548 0.00000 -0.01214 -0.01209 0.53386 D24 2.64745 -0.00869 0.00000 -0.01575 -0.01566 2.63179 D25 -1.66337 -0.00897 0.00000 -0.01120 -0.01130 -1.67466 D26 -1.56070 -0.00171 0.00000 -0.00343 -0.00349 -1.56418 D27 0.54081 -0.00492 0.00000 -0.00704 -0.00706 0.53375 D28 2.51317 -0.00520 0.00000 -0.00249 -0.00269 2.51048 D29 2.54904 -0.00204 0.00000 0.00958 0.00955 2.55859 D30 -1.63264 -0.00524 0.00000 0.00597 0.00598 -1.62666 D31 0.33972 -0.00553 0.00000 0.01052 0.01035 0.35007 D32 1.47312 0.01822 0.00000 0.00372 0.00369 1.47681 D33 2.08025 -0.00959 0.00000 -0.01977 -0.01973 2.06052 D34 1.46656 0.00506 0.00000 -0.00864 -0.00866 1.45790 D35 -2.72131 0.01644 0.00000 -0.00103 -0.00117 -2.72248 D36 -2.11418 -0.01137 0.00000 -0.02452 -0.02458 -2.13876 D37 -2.72787 0.00328 0.00000 -0.01339 -0.01351 -2.74138 D38 -0.54905 0.01235 0.00000 -0.01458 -0.01471 -0.56376 D39 0.05808 -0.01546 0.00000 -0.03807 -0.03813 0.01995 D40 -0.55561 -0.00081 0.00000 -0.02694 -0.02705 -0.58267 D41 0.68362 -0.00543 0.00000 -0.03916 -0.03983 0.64379 D42 2.80326 0.01435 0.00000 0.03593 0.03573 2.83899 D43 -1.41206 0.00790 0.00000 0.00613 0.00591 -1.40615 D44 -1.51381 0.00891 0.00000 0.01538 0.01490 -1.49891 D45 2.77891 -0.01158 0.00000 -0.03574 -0.03627 2.74264 D46 -1.38463 0.00819 0.00000 0.03935 0.03930 -1.34533 D47 0.68323 0.00174 0.00000 0.00955 0.00948 0.69271 D48 0.58148 0.00276 0.00000 0.01880 0.01847 0.59995 D49 -1.40202 -0.01225 0.00000 -0.03985 -0.04029 -1.44231 D50 0.71763 0.00753 0.00000 0.03524 0.03527 0.75290 D51 2.78549 0.00108 0.00000 0.00543 0.00545 2.79094 D52 2.68374 0.00209 0.00000 0.01469 0.01444 2.69818 D53 -1.13978 0.01037 0.00000 0.02404 0.02455 -1.11524 D54 3.12324 -0.00623 0.00000 -0.01630 -0.01609 3.10715 D55 0.96288 0.00278 0.00000 0.01553 0.01562 0.97851 D56 1.08012 -0.00062 0.00000 0.02565 0.02553 1.10564 D57 2.99351 0.00727 0.00000 0.02024 0.02062 3.01412 D58 0.97335 -0.00933 0.00000 -0.02010 -0.02002 0.95333 D59 -1.18701 -0.00032 0.00000 0.01174 0.01170 -1.17531 D60 -1.06978 -0.00372 0.00000 0.02185 0.02160 -1.04818 D61 0.89882 0.00840 0.00000 0.02213 0.02248 0.92130 D62 -1.12133 -0.00820 0.00000 -0.01821 -0.01816 -1.13949 D63 3.00149 0.00081 0.00000 0.01362 0.01356 3.01505 D64 3.11873 -0.00259 0.00000 0.02373 0.02346 -3.14100 D65 -2.15156 -0.00271 0.00000 0.00249 0.00222 -2.14935 D66 -1.73488 0.00050 0.00000 0.00221 0.00218 -1.73271 D67 2.27922 -0.00814 0.00000 0.00915 0.00889 2.28811 D68 -1.00333 -0.00598 0.00000 -0.04107 -0.04088 -1.04422 D69 0.47828 0.00203 0.00000 0.00572 0.00552 0.48380 D70 0.89496 0.00525 0.00000 0.00544 0.00548 0.90044 D71 -1.37412 -0.00340 0.00000 0.01238 0.01219 -1.36193 D72 1.62651 -0.00124 0.00000 -0.03784 -0.03758 1.58893 D73 0.07822 -0.00292 0.00000 -0.00902 -0.00894 0.06928 D74 -3.04392 -0.00856 0.00000 0.00176 0.00188 -3.04204 D75 -3.05166 0.00333 0.00000 -0.01327 -0.01319 -3.06485 D76 0.10939 -0.00231 0.00000 -0.00249 -0.00237 0.10701 D77 -2.13673 -0.01260 0.00000 -0.04472 -0.04485 -2.18158 D78 0.00151 -0.00334 0.00000 -0.02157 -0.02136 -0.01985 D79 2.09860 -0.00174 0.00000 -0.02810 -0.02807 2.07052 D80 1.72360 -0.00404 0.00000 -0.03659 -0.03650 1.68711 D81 0.99315 -0.01883 0.00000 -0.04050 -0.04061 0.95253 D82 3.13139 -0.00958 0.00000 -0.01735 -0.01713 3.11426 D83 -1.05471 -0.00797 0.00000 -0.02387 -0.02384 -1.07855 D84 -1.42970 -0.01028 0.00000 -0.03237 -0.03227 -1.46197 D85 -1.02594 0.01664 0.00000 0.04618 0.04678 -0.97916 D86 3.01978 0.00889 0.00000 -0.00240 -0.00309 3.01669 D87 0.90123 0.00791 0.00000 0.00780 0.00759 0.90882 D88 1.26334 0.00866 0.00000 -0.00396 -0.00376 1.25958 D89 2.13510 0.01099 0.00000 0.05699 0.05765 2.19275 D90 -0.10237 0.00324 0.00000 0.00841 0.00778 -0.09458 D91 -2.22092 0.00226 0.00000 0.01861 0.01846 -2.20245 D92 -1.85880 0.00300 0.00000 0.00685 0.00711 -1.85169 D93 0.77744 0.01483 0.00000 -0.00044 -0.00100 0.77644 D94 -1.15681 0.00799 0.00000 -0.01375 -0.01385 -1.17066 D95 2.75035 0.01836 0.00000 0.01229 0.01151 2.76186 D96 0.81610 0.01152 0.00000 -0.00102 -0.00134 0.81476 D97 -0.78256 -0.01683 0.00000 -0.02282 -0.02291 -0.80547 D98 -0.32351 0.00169 0.00000 -0.00297 -0.00295 -0.32646 D99 1.13148 -0.00570 0.00000 -0.01783 -0.01765 1.11383 D100 -2.82038 -0.01760 0.00000 -0.02675 -0.02711 -2.84749 D101 -2.36133 0.00092 0.00000 -0.00689 -0.00715 -2.36848 D102 -0.90633 -0.00647 0.00000 -0.02175 -0.02185 -0.92818 D103 0.01706 0.00066 0.00000 0.01438 0.01455 0.03161 D104 -1.11332 0.00323 0.00000 0.01818 0.01847 -1.09485 D105 -1.95590 0.00063 0.00000 0.03045 0.03064 -1.92525 D106 -2.02299 0.00602 0.00000 0.04729 0.04713 -1.97586 D107 2.11833 0.00131 0.00000 0.05168 0.05222 2.17054 D108 2.02556 0.00019 0.00000 -0.00101 -0.00096 2.02460 D109 0.89518 0.00276 0.00000 0.00279 0.00295 0.89813 D110 0.05260 0.00016 0.00000 0.01506 0.01513 0.06773 D111 -0.01450 0.00555 0.00000 0.03190 0.03161 0.01712 D112 -2.15636 0.00083 0.00000 0.03630 0.03670 -2.11966 D113 2.13359 -0.00507 0.00000 -0.00128 -0.00114 2.13246 D114 1.00322 -0.00250 0.00000 0.00252 0.00278 1.00599 D115 0.16064 -0.00511 0.00000 0.01479 0.01496 0.17559 D116 0.09354 0.00029 0.00000 0.03163 0.03144 0.12498 D117 -2.04832 -0.00443 0.00000 0.03602 0.03653 -2.01180 D118 -2.08431 -0.00188 0.00000 -0.01673 -0.01672 -2.10103 D119 3.06850 0.00069 0.00000 -0.01293 -0.01280 3.05569 D120 2.22592 -0.00191 0.00000 -0.00066 -0.00062 2.22529 D121 2.15882 0.00348 0.00000 0.01618 0.01586 2.17468 D122 0.01696 -0.00123 0.00000 0.02057 0.02095 0.03790 Item Value Threshold Converged? Maximum Force 0.101540 0.000450 NO RMS Force 0.014672 0.000300 NO Maximum Displacement 0.126782 0.001800 NO RMS Displacement 0.024874 0.001200 NO Predicted change in Energy=-2.771609D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.654319 -0.325952 2.688793 2 6 0 1.784147 1.735748 3.338131 3 8 0 0.978393 0.891963 2.559382 4 8 0 1.697427 2.967352 3.272783 5 8 0 1.446760 -1.281170 1.933389 6 6 0 4.769842 1.486557 2.036089 7 6 0 4.927978 -0.094029 1.689187 8 1 0 3.786146 1.852227 1.831212 9 1 0 5.476585 2.024733 1.435132 10 1 0 4.277529 -0.353566 0.877135 11 1 0 5.943525 -0.300530 1.413797 12 6 0 5.759094 -0.515915 3.807989 13 1 0 6.428137 -1.237088 4.231364 14 6 0 5.931089 0.797629 4.047844 15 1 0 6.769028 1.155936 4.609894 16 6 0 4.710146 -0.914791 2.999307 17 1 0 4.754842 -1.982929 2.905726 18 6 0 4.972972 1.648390 3.575307 19 1 0 5.186239 2.628924 3.952071 20 6 0 2.665127 -0.351015 3.846728 21 1 0 2.360799 -1.083705 4.569093 22 6 0 2.772656 0.993915 4.249340 23 1 0 2.584610 1.256308 5.270267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.165434 0.000000 3 O 1.398907 1.402734 0.000000 4 O 3.344960 1.236382 2.309371 0.000000 5 O 1.235377 3.344984 2.309489 4.461698 0.000000 6 C 3.663018 3.266770 3.873301 3.627934 4.325937 7 C 3.430721 3.993842 4.162768 4.724012 3.686165 8 H 3.166165 2.508461 3.055456 2.772071 3.911693 9 H 4.659089 4.164015 4.772927 4.306684 5.236099 10 H 3.188118 4.079055 3.907120 4.839892 3.160597 11 H 4.474768 5.014970 5.233253 5.671352 4.631687 12 C 4.258857 4.592489 5.137727 5.377428 4.764028 13 H 5.098925 5.585899 6.085071 6.401236 5.486050 14 C 4.626037 4.310556 5.172390 4.819991 5.376014 15 H 5.660996 5.177123 6.148637 5.548895 6.436590 16 C 3.127495 3.962528 4.169397 4.921615 3.452550 17 H 3.522198 4.779180 4.758836 5.829906 3.518709 18 C 3.961994 3.198827 4.190578 3.544063 4.869536 19 H 4.775105 3.570562 4.760523 3.570402 5.774739 20 C 1.537262 2.321502 2.459130 3.503914 2.451626 21 H 2.146819 3.130034 3.138989 4.304829 2.796676 22 C 2.329815 1.535503 2.466928 2.450355 3.506799 23 H 3.167491 2.145636 3.172000 2.775736 4.343760 6 7 8 9 10 6 C 0.000000 7 C 1.625915 0.000000 8 H 1.069274 2.260943 0.000000 9 H 1.072506 2.203330 1.744769 0.000000 10 H 2.229709 1.072321 2.453007 2.721286 0.000000 11 H 2.226760 1.072296 3.076180 2.371779 1.751103 12 C 2.850989 2.314749 3.661729 3.487858 3.288054 13 H 3.871358 3.165395 4.720669 4.400437 4.081248 14 C 2.422864 2.713770 3.259818 2.922093 3.756715 15 H 3.275748 3.671839 4.135635 3.536147 4.734940 16 C 2.588015 1.561254 3.142389 3.416851 2.237352 17 H 3.576846 2.253417 4.098948 4.329540 2.645342 18 C 1.560974 2.568170 2.119427 2.230607 3.430976 19 H 2.269223 3.549904 2.657359 2.604675 4.379068 20 C 3.329401 3.137120 3.189555 4.400485 3.379102 21 H 4.338876 3.982929 4.259965 5.402983 4.223448 22 C 3.021577 3.519008 2.758841 4.036531 3.930918 23 H 3.910008 4.487640 3.691329 4.864387 4.975669 11 12 13 14 15 11 H 0.000000 12 C 2.410925 0.000000 13 H 3.008434 1.070961 0.000000 14 C 2.853825 1.346295 2.102573 0.000000 15 H 3.608017 2.111422 2.446642 1.070712 0.000000 16 C 2.100567 1.383243 2.138536 2.350003 3.334801 17 H 2.543479 1.993673 2.261308 3.227925 4.100440 18 C 3.067961 2.314377 3.297560 1.365677 2.130422 19 H 3.949433 3.199833 4.070180 1.979297 2.260011 20 C 4.082842 3.098601 3.885012 3.467902 4.437942 21 H 4.837890 3.528466 4.084217 4.069163 4.944708 22 C 4.446381 3.375380 4.282551 3.170935 4.015873 23 H 5.345878 3.918721 4.697770 3.592161 4.237396 16 17 18 19 20 16 C 0.000000 17 H 1.073161 0.000000 18 C 2.640217 3.698972 0.000000 19 H 3.700316 4.748698 1.071859 0.000000 20 C 2.284309 2.813457 3.065524 3.904758 0.000000 21 H 2.830581 3.050711 3.908376 4.706107 1.072969 22 C 2.993260 3.820466 2.392499 2.930359 1.408011 23 H 3.793261 4.560002 2.954808 3.223381 2.148589 21 22 23 21 H 0.000000 22 C 2.142049 0.000000 23 H 2.453038 1.070749 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.645075 1.115072 -0.118278 2 6 0 -1.735471 -1.048402 -0.135941 3 8 0 -2.486743 0.065882 0.266085 4 8 0 -1.991733 -2.189812 0.264251 5 8 0 -1.788921 2.267097 0.303980 6 6 0 1.129643 -0.731572 1.401113 7 6 0 1.466628 0.856009 1.303003 8 1 0 0.091609 -0.917589 1.577839 9 1 0 1.701985 -1.137011 2.212477 10 1 0 0.787482 1.409425 1.921360 11 1 0 2.472282 1.029804 1.632052 12 6 0 2.530983 0.544359 -0.728766 13 1 0 3.325374 1.035475 -1.252888 14 6 0 2.546125 -0.791685 -0.563636 15 1 0 3.374980 -1.384054 -0.893065 16 6 0 1.477456 1.269855 -0.202364 17 1 0 1.656289 2.307377 -0.410312 18 6 0 1.444708 -1.361750 0.008184 19 1 0 1.557286 -2.426298 -0.046092 20 6 0 -0.541527 0.692678 -1.101609 21 1 0 -0.679884 1.205746 -2.033746 22 6 0 -0.579811 -0.714768 -1.090356 23 1 0 -0.710187 -1.246993 -2.010269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2584328 0.7362164 0.5851087 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 793.1145438697 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) = -605.479599750 A.U. after 15 cycles Convg = 0.9131D-08 -V/T = 2.0029 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 -0.002306044 -0.100311782 -0.060252234 2 6 0.011135401 0.116042459 0.010123908 3 8 0.049744809 -0.011102334 0.025065356 4 8 -0.005227030 -0.072686746 -0.000339515 5 8 0.002569099 0.059701103 0.041797737 6 6 -0.022193130 -0.036725604 0.015878037 7 6 -0.032768576 0.027284463 0.009963795 8 1 -0.004968583 -0.000622654 -0.013566829 9 1 0.007496850 0.007573330 0.006592981 10 1 -0.006315585 -0.003501441 -0.001436319 11 1 0.003549678 0.002353498 -0.007282881 12 6 0.016232340 -0.000422243 0.039044380 13 1 -0.003136687 -0.002830345 0.005970714 14 6 0.018861419 -0.028604640 0.026579955 15 1 -0.004972490 -0.000095401 0.010657059 16 6 -0.020391290 -0.018104215 -0.023460320 17 1 -0.021499859 -0.003734172 -0.010706389 18 6 -0.011326659 0.043848531 -0.024441489 19 1 -0.023039085 0.012930610 -0.006729320 20 6 0.011373782 0.004954424 -0.021502538 21 1 0.018326408 -0.010646200 -0.001952923 22 6 0.000343050 0.008620609 -0.023751146 23 1 0.018512183 0.006078748 0.003747981 ------------------------------------------------------------------- Cartesian Forces: Max 0.116042459 RMS 0.028738206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.072152027 RMS 0.011288127 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 --- -0.03683 -0.00377 -0.00152 0.00180 0.00383 Eigenvalues --- 0.00495 0.00617 0.00877 0.01158 0.01297 Eigenvalues --- 0.01454 0.01489 0.01693 0.02091 0.02282 Eigenvalues --- 0.02379 0.02848 0.03052 0.03233 0.03334 Eigenvalues --- 0.03515 0.03920 0.04252 0.04364 0.04794 Eigenvalues --- 0.05769 0.06497 0.06686 0.07125 0.07293 Eigenvalues --- 0.07549 0.09011 0.09239 0.10481 0.13176 Eigenvalues --- 0.14436 0.14791 0.15249 0.16685 0.17949 Eigenvalues --- 0.18882 0.20322 0.21457 0.23328 0.24455 Eigenvalues --- 0.25760 0.30017 0.30388 0.31102 0.31886 Eigenvalues --- 0.32349 0.33379 0.39935 0.40234 0.40237 Eigenvalues --- 0.40491 0.40837 0.43273 0.47500 0.51551 Eigenvalues --- 0.52877 0.57740 0.65714 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R29 R24 1 0.43166 0.40633 0.30497 0.30362 0.25947 R28 D89 R31 D77 D119 1 0.25897 0.11480 -0.10965 -0.10956 -0.10217 RFO step: Lambda0=1.436347100D-02 Lambda=-8.70114952D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.337 Iteration 1 RMS(Cart)= 0.02794012 RMS(Int)= 0.00065127 Iteration 2 RMS(Cart)= 0.00064985 RMS(Int)= 0.00035714 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00035714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64355 -0.00302 0.00000 -0.00889 -0.00887 2.63469 R2 2.33452 -0.07215 0.00000 -0.03060 -0.03060 2.30393 R3 2.90500 -0.01360 0.00000 -0.01584 -0.01594 2.88906 R4 2.65078 -0.00890 0.00000 -0.00199 -0.00167 2.64912 R5 2.33642 -0.05989 0.00000 -0.03043 -0.02998 2.30644 R6 4.74030 -0.01303 0.00000 0.01586 0.01740 4.75771 R7 2.90168 -0.01408 0.00000 -0.02418 -0.02397 2.87771 R8 5.23846 -0.00745 0.00000 0.08861 0.08777 5.32623 R9 3.07253 -0.00535 0.00000 -0.02425 -0.02474 3.04779 R10 2.02064 -0.00694 0.00000 0.00007 -0.00005 2.02059 R11 2.02674 0.00505 0.00000 0.00442 0.00442 2.03116 R12 2.94981 0.00697 0.00000 -0.01390 -0.01381 2.93601 R13 2.02639 0.00577 0.00000 0.00378 0.00378 2.03017 R14 2.02635 0.00478 0.00000 0.00424 0.00424 2.03058 R15 2.95034 0.00638 0.00000 -0.00554 -0.00610 2.94424 R16 5.21345 -0.01012 0.00000 0.02457 0.02430 5.23776 R17 2.02382 0.00231 0.00000 0.00148 0.00148 2.02530 R18 2.54413 0.01082 0.00000 0.02137 0.02209 2.56622 R19 2.61395 0.03977 0.00000 0.00588 0.00602 2.61997 R20 2.02335 0.00167 0.00000 0.00111 0.00111 2.02446 R21 2.58075 0.04600 0.00000 0.00528 0.00582 2.58657 R22 2.02798 0.00999 0.00000 0.00478 0.00492 2.03290 R23 4.31672 -0.02147 0.00000 -0.02540 -0.02538 4.29134 R24 5.34902 -0.01791 0.00000 -0.07293 -0.07313 5.27589 R25 5.31666 -0.01213 0.00000 -0.03683 -0.03703 5.27963 R26 2.02552 0.00901 0.00000 0.00263 0.00288 2.02840 R27 4.52117 -0.01410 0.00000 0.12675 0.12635 4.64752 R28 5.58378 -0.01087 0.00000 0.09897 0.09909 5.68287 R29 5.53758 -0.00826 0.00000 0.10648 0.10637 5.64394 R30 2.02762 0.01129 0.00000 0.00411 0.00427 2.03189 R31 2.66076 0.03130 0.00000 -0.01286 -0.01334 2.64742 R32 2.02342 0.00766 0.00000 0.00063 0.00050 2.02392 A1 2.13582 0.00245 0.00000 0.00370 0.00381 2.13963 A2 1.98404 -0.02768 0.00000 -0.03196 -0.03220 1.95184 A3 2.16333 0.02523 0.00000 0.02826 0.02837 2.19170 A4 2.12889 0.00389 0.00000 -0.00016 0.00006 2.12895 A5 1.72426 -0.01654 0.00000 -0.05780 -0.05778 1.66648 A6 1.99175 -0.02839 0.00000 -0.03293 -0.03324 1.95851 A7 2.16250 0.02450 0.00000 0.03302 0.03310 2.19559 A8 1.76685 0.04294 0.00000 0.03812 0.03825 1.80510 A9 1.96172 -0.00776 0.00000 -0.00882 -0.00903 1.95269 A10 1.87985 0.00302 0.00000 0.00349 0.00326 1.88312 A11 1.87393 0.00603 0.00000 0.01203 0.01224 1.88617 A12 1.90420 -0.00049 0.00000 -0.00545 -0.00514 1.89906 A13 1.84751 0.00339 0.00000 0.01807 0.01794 1.86545 A14 1.99846 -0.00462 0.00000 -0.01976 -0.01976 1.97870 A15 1.91544 -0.00275 0.00000 0.00078 0.00102 1.91647 A16 1.91146 -0.00435 0.00000 -0.00690 -0.00701 1.90445 A17 1.89488 0.01019 0.00000 0.01297 0.01274 1.90762 A18 1.91068 0.00148 0.00000 0.00032 0.00027 1.91095 A19 2.00821 -0.00179 0.00000 -0.00890 -0.00880 1.99942 A20 1.81977 -0.00297 0.00000 0.00152 0.00154 1.82131 A21 2.21836 -0.00524 0.00000 -0.00360 -0.00361 2.21474 A22 2.39074 -0.00474 0.00000 -0.00353 -0.00342 2.38732 A23 0.91794 -0.00563 0.00000 -0.01243 -0.01233 0.90560 A24 1.63446 -0.00327 0.00000 0.00459 0.00462 1.63908 A25 2.10223 0.00324 0.00000 -0.00364 -0.00330 2.09892 A26 2.10676 0.00124 0.00000 0.00083 0.00117 2.10793 A27 2.07417 -0.00450 0.00000 0.00284 0.00216 2.07633 A28 2.11765 0.00075 0.00000 -0.00330 -0.00317 2.11448 A29 2.04489 0.00008 0.00000 0.00448 0.00417 2.04906 A30 2.12024 -0.00071 0.00000 -0.00148 -0.00135 2.11889 A31 1.80615 0.01127 0.00000 0.03039 0.02986 1.83601 A32 2.03115 -0.00104 0.00000 -0.00133 -0.00220 2.02895 A33 1.88227 -0.01026 0.00000 -0.02352 -0.02320 1.85907 A34 2.23008 -0.00558 0.00000 -0.01596 -0.01572 2.21436 A35 1.88222 0.00654 0.00000 0.02109 0.02125 1.90347 A36 1.97234 -0.00768 0.00000 -0.01568 -0.01560 1.95673 A37 1.89904 -0.01203 0.00000 -0.01488 -0.01487 1.88417 A38 1.59433 0.00089 0.00000 -0.01830 -0.01827 1.57607 A39 1.94754 0.00650 0.00000 0.03267 0.03121 1.97875 A40 2.05707 -0.00444 0.00000 0.00109 -0.00045 2.05663 A41 1.70093 -0.00456 0.00000 -0.02970 -0.02950 1.67142 A42 2.03386 -0.00197 0.00000 -0.03192 -0.03189 2.00198 A43 1.88459 0.01092 0.00000 0.03604 0.03579 1.92038 A44 1.95770 -0.01088 0.00000 -0.04344 -0.04286 1.91484 A45 1.86078 -0.01261 0.00000 -0.04768 -0.04720 1.81357 A46 1.65146 0.00023 0.00000 0.00258 0.00291 1.65437 A47 1.88941 -0.00423 0.00000 -0.03064 -0.03097 1.85844 A48 1.81926 -0.01134 0.00000 -0.03674 -0.03687 1.78239 A49 1.90895 0.00042 0.00000 0.01645 0.01611 1.92506 A50 1.82351 0.00468 0.00000 0.01032 0.01053 1.83403 A51 1.84778 0.00430 0.00000 0.02809 0.02806 1.87584 A52 1.61056 -0.00235 0.00000 -0.03641 -0.03615 1.57441 A53 2.20553 0.00826 0.00000 0.03356 0.03360 2.23914 A54 2.07307 -0.00185 0.00000 0.00710 0.00676 2.07983 A55 1.86786 -0.00338 0.00000 -0.01498 -0.01469 1.85317 A56 1.77264 -0.01071 0.00000 -0.02586 -0.02569 1.74696 A57 1.81587 0.00896 0.00000 0.01716 0.01714 1.83300 A58 1.91173 -0.00517 0.00000 0.01109 0.01038 1.92211 A59 0.83673 0.00348 0.00000 -0.00737 -0.00753 0.82921 A60 0.97027 0.00234 0.00000 -0.01597 -0.01621 0.95406 A61 1.64547 -0.00486 0.00000 -0.02425 -0.02429 1.62117 A62 2.53922 0.00367 0.00000 -0.00256 -0.00281 2.53641 A63 1.82448 0.00016 0.00000 -0.02267 -0.02292 1.80157 A64 2.17348 0.00297 0.00000 -0.02617 -0.02658 2.14690 A65 1.67563 -0.00090 0.00000 -0.00085 -0.00031 1.67532 A66 2.08668 0.00133 0.00000 0.02018 0.01953 2.10621 D1 -2.86447 0.00004 0.00000 0.00648 0.00679 -2.85768 D2 0.27593 0.00021 0.00000 0.00184 0.00201 0.27794 D3 -2.16556 -0.00092 0.00000 -0.03303 -0.03252 -2.19808 D4 -2.54466 -0.00148 0.00000 -0.03330 -0.03307 -2.57773 D5 2.03464 0.00539 0.00000 0.01614 0.01653 2.05116 D6 -0.20219 0.00436 0.00000 -0.00918 -0.00909 -0.21129 D7 0.97481 -0.00077 0.00000 -0.03777 -0.03749 0.93732 D8 0.59572 -0.00133 0.00000 -0.03805 -0.03805 0.55767 D9 -1.10817 0.00554 0.00000 0.01139 0.01155 -1.09662 D10 2.93819 0.00451 0.00000 -0.01393 -0.01407 2.92412 D11 2.87615 -0.00029 0.00000 0.00174 0.00199 2.87814 D12 1.23501 -0.00735 0.00000 -0.01085 -0.00998 1.22502 D13 -0.25543 0.00037 0.00000 0.00911 0.00865 -0.24678 D14 -2.01244 0.00886 0.00000 0.00702 0.00670 -2.00574 D15 2.06871 -0.00169 0.00000 -0.04449 -0.04435 2.02436 D16 2.41865 -0.00201 0.00000 -0.05525 -0.05511 2.36354 D17 0.14342 -0.00433 0.00000 -0.02075 -0.02029 0.12314 D18 -2.10672 -0.00871 0.00000 -0.06346 -0.06307 -2.16979 D19 -1.06266 -0.00087 0.00000 -0.03672 -0.03714 -1.09980 D20 -0.71272 -0.00120 0.00000 -0.04748 -0.04790 -0.76062 D21 -2.98794 -0.00352 0.00000 -0.01299 -0.01308 -3.00103 D22 1.04510 -0.00789 0.00000 -0.05570 -0.05586 0.98924 D23 0.53386 -0.00523 0.00000 -0.01659 -0.01650 0.51736 D24 2.63179 -0.00782 0.00000 -0.02000 -0.01988 2.61192 D25 -1.67466 -0.00818 0.00000 -0.01490 -0.01498 -1.68965 D26 -1.56418 -0.00190 0.00000 -0.00676 -0.00682 -1.57100 D27 0.53375 -0.00449 0.00000 -0.01017 -0.01019 0.52355 D28 2.51048 -0.00485 0.00000 -0.00507 -0.00530 2.50518 D29 2.55859 -0.00169 0.00000 0.00784 0.00781 2.56640 D30 -1.62666 -0.00428 0.00000 0.00443 0.00443 -1.62223 D31 0.35007 -0.00464 0.00000 0.00953 0.00932 0.35939 D32 1.47681 0.01417 0.00000 0.00308 0.00305 1.47985 D33 2.06052 -0.00654 0.00000 -0.02041 -0.02037 2.04015 D34 1.45790 0.00410 0.00000 -0.00819 -0.00823 1.44967 D35 -2.72248 0.01273 0.00000 -0.00175 -0.00189 -2.72436 D36 -2.13876 -0.00797 0.00000 -0.02524 -0.02531 -2.16407 D37 -2.74138 0.00266 0.00000 -0.01302 -0.01316 -2.75454 D38 -0.56376 0.00895 0.00000 -0.01770 -0.01782 -0.58159 D39 0.01995 -0.01176 0.00000 -0.04119 -0.04124 -0.02129 D40 -0.58267 -0.00112 0.00000 -0.02896 -0.02910 -0.61177 D41 0.64379 -0.00613 0.00000 -0.04466 -0.04544 0.59835 D42 2.83899 0.01168 0.00000 0.03830 0.03797 2.87696 D43 -1.40615 0.00624 0.00000 0.00824 0.00800 -1.39815 D44 -1.49891 0.00719 0.00000 0.01821 0.01768 -1.48123 D45 2.74264 -0.01030 0.00000 -0.03925 -0.03984 2.70280 D46 -1.34533 0.00751 0.00000 0.04370 0.04357 -1.30177 D47 0.69271 0.00207 0.00000 0.01365 0.01360 0.70631 D48 0.59995 0.00301 0.00000 0.02362 0.02328 0.62323 D49 -1.44231 -0.01130 0.00000 -0.04528 -0.04577 -1.48808 D50 0.75290 0.00650 0.00000 0.03767 0.03763 0.79053 D51 2.79094 0.00106 0.00000 0.00762 0.00767 2.79861 D52 2.69818 0.00201 0.00000 0.01759 0.01734 2.71552 D53 -1.11524 0.01016 0.00000 0.02933 0.02989 -1.08535 D54 3.10715 -0.00516 0.00000 -0.01704 -0.01676 3.09040 D55 0.97851 0.00235 0.00000 0.01595 0.01605 0.99455 D56 1.10564 -0.00038 0.00000 0.02722 0.02713 1.13277 D57 3.01412 0.00708 0.00000 0.02449 0.02490 3.03902 D58 0.95333 -0.00825 0.00000 -0.02188 -0.02175 0.93158 D59 -1.17531 -0.00074 0.00000 0.01111 0.01105 -1.16426 D60 -1.04818 -0.00347 0.00000 0.02238 0.02213 -1.02605 D61 0.92130 0.00829 0.00000 0.02806 0.02843 0.94974 D62 -1.13949 -0.00703 0.00000 -0.01831 -0.01822 -1.15771 D63 3.01505 0.00048 0.00000 0.01468 0.01459 3.02964 D64 -3.14100 -0.00226 0.00000 0.02595 0.02567 -3.11533 D65 -2.14935 -0.00176 0.00000 0.00419 0.00382 -2.14553 D66 -1.73271 0.00097 0.00000 0.00501 0.00489 -1.72782 D67 2.28811 -0.00582 0.00000 0.01146 0.01118 2.29929 D68 -1.04422 -0.00517 0.00000 -0.04039 -0.04026 -1.08448 D69 0.48380 0.00162 0.00000 0.00668 0.00642 0.49022 D70 0.90044 0.00436 0.00000 0.00751 0.00748 0.90792 D71 -1.36193 -0.00243 0.00000 0.01396 0.01378 -1.34815 D72 1.58893 -0.00179 0.00000 -0.03790 -0.03767 1.55127 D73 0.06928 -0.00238 0.00000 -0.00976 -0.00972 0.05956 D74 -3.04204 -0.00660 0.00000 0.00122 0.00135 -3.04069 D75 -3.06485 0.00242 0.00000 -0.01483 -0.01483 -3.07968 D76 0.10701 -0.00181 0.00000 -0.00385 -0.00376 0.10325 D77 -2.18158 -0.01141 0.00000 -0.04878 -0.04899 -2.23057 D78 -0.01985 -0.00314 0.00000 -0.02302 -0.02273 -0.04258 D79 2.07052 -0.00224 0.00000 -0.03138 -0.03136 2.03916 D80 1.68711 -0.00408 0.00000 -0.04086 -0.04079 1.64631 D81 0.95253 -0.01621 0.00000 -0.04373 -0.04388 0.90866 D82 3.11426 -0.00794 0.00000 -0.01796 -0.01761 3.09664 D83 -1.07855 -0.00704 0.00000 -0.02632 -0.02625 -1.10480 D84 -1.46197 -0.00887 0.00000 -0.03580 -0.03568 -1.49765 D85 -0.97916 0.01509 0.00000 0.05338 0.05407 -0.92509 D86 3.01669 0.00712 0.00000 -0.00249 -0.00339 3.01330 D87 0.90882 0.00720 0.00000 0.01174 0.01143 0.92025 D88 1.25958 0.00775 0.00000 -0.00008 0.00009 1.25967 D89 2.19275 0.01083 0.00000 0.06441 0.06520 2.25796 D90 -0.09458 0.00285 0.00000 0.00855 0.00775 -0.08684 D91 -2.20245 0.00294 0.00000 0.02277 0.02256 -2.17989 D92 -1.85169 0.00349 0.00000 0.01096 0.01122 -1.84048 D93 0.77644 0.01189 0.00000 -0.00363 -0.00435 0.77208 D94 -1.17066 0.00639 0.00000 -0.01515 -0.01530 -1.18596 D95 2.76186 0.01520 0.00000 0.01053 0.00960 2.77147 D96 0.81476 0.00971 0.00000 -0.00099 -0.00134 0.81342 D97 -0.80547 -0.01334 0.00000 -0.02365 -0.02371 -0.82918 D98 -0.32646 0.00105 0.00000 -0.00450 -0.00446 -0.33092 D99 1.11383 -0.00458 0.00000 -0.01983 -0.01954 1.09429 D100 -2.84749 -0.01448 0.00000 -0.02982 -0.03021 -2.87769 D101 -2.36848 -0.00009 0.00000 -0.01067 -0.01095 -2.37943 D102 -0.92818 -0.00572 0.00000 -0.02600 -0.02603 -0.95422 D103 0.03161 0.00095 0.00000 0.01668 0.01684 0.04846 D104 -1.09485 0.00342 0.00000 0.02365 0.02396 -1.07089 D105 -1.92525 0.00119 0.00000 0.03511 0.03528 -1.88997 D106 -1.97586 0.00581 0.00000 0.05225 0.05211 -1.92376 D107 2.17054 0.00243 0.00000 0.05895 0.05947 2.23001 D108 2.02460 -0.00001 0.00000 -0.00161 -0.00157 2.02302 D109 0.89813 0.00246 0.00000 0.00535 0.00555 0.90368 D110 0.06773 0.00023 0.00000 0.01681 0.01686 0.08459 D111 0.01712 0.00485 0.00000 0.03396 0.03369 0.05081 D112 -2.11966 0.00147 0.00000 0.04066 0.04105 -2.07861 D113 2.13246 -0.00465 0.00000 -0.00136 -0.00122 2.13124 D114 1.00599 -0.00219 0.00000 0.00561 0.00590 1.01189 D115 0.17559 -0.00441 0.00000 0.01707 0.01722 0.19281 D116 0.12498 0.00021 0.00000 0.03421 0.03404 0.15902 D117 -2.01180 -0.00317 0.00000 0.04092 0.04140 -1.97039 D118 -2.10103 -0.00219 0.00000 -0.01792 -0.01792 -2.11895 D119 3.05569 0.00028 0.00000 -0.01095 -0.01080 3.04489 D120 2.22529 -0.00195 0.00000 0.00051 0.00052 2.22581 D121 2.17468 0.00267 0.00000 0.01765 0.01734 2.19202 D122 0.03790 -0.00071 0.00000 0.02436 0.02471 0.06261 Item Value Threshold Converged? Maximum Force 0.072152 0.000450 NO RMS Force 0.011288 0.000300 NO Maximum Displacement 0.156437 0.001800 NO RMS Displacement 0.027973 0.001200 NO Predicted change in Energy=-2.365947D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.707968 -0.329620 2.659517 2 6 0 1.784443 1.746567 3.366730 3 8 0 1.030723 0.884801 2.557746 4 8 0 1.656296 2.959214 3.314491 5 8 0 1.529543 -1.248522 1.878368 6 6 0 4.758876 1.477075 2.027168 7 6 0 4.895551 -0.094860 1.693202 8 1 0 3.774220 1.842800 1.827188 9 1 0 5.458330 2.008362 1.407662 10 1 0 4.220863 -0.358437 0.899799 11 1 0 5.904948 -0.303670 1.389646 12 6 0 5.746256 -0.522341 3.832258 13 1 0 6.390654 -1.247426 4.287924 14 6 0 5.938867 0.802684 4.058813 15 1 0 6.763619 1.150063 4.647704 16 6 0 4.708017 -0.917719 3.002848 17 1 0 4.729295 -1.988275 2.899294 18 6 0 5.011803 1.670428 3.547867 19 1 0 5.205462 2.665305 3.901236 20 6 0 2.677544 -0.342598 3.841489 21 1 0 2.391354 -1.098677 4.550404 22 6 0 2.758284 0.991495 4.261420 23 1 0 2.594473 1.252342 5.287186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.194664 0.000000 3 O 1.394215 1.401852 0.000000 4 O 3.353817 1.220518 2.295037 0.000000 5 O 1.219185 3.354215 2.293784 4.447872 0.000000 6 C 3.601673 3.273271 3.812011 3.671503 4.228429 7 C 3.339096 3.983786 4.079715 4.738008 3.563037 8 H 3.111523 2.517670 2.996373 2.818519 3.820663 9 H 4.593312 4.171802 4.710498 4.358392 5.124864 10 H 3.067911 4.056222 3.804132 4.838858 2.998842 11 H 4.384961 5.009082 5.151213 5.692318 4.502862 12 C 4.209540 4.589185 5.083373 5.396024 4.703796 13 H 5.041987 5.570438 6.022356 6.407616 5.425529 14 C 4.597896 4.316148 5.133208 4.852324 5.329534 15 H 5.630449 5.175800 6.107732 5.579895 6.388896 16 C 3.076366 3.972167 4.119428 4.943756 3.387711 17 H 3.455003 4.779089 4.695812 5.838952 3.439177 18 C 3.962913 3.233336 4.176906 3.602063 4.840830 19 H 4.769057 3.582339 4.733245 3.609326 5.737807 20 C 1.528824 2.321129 2.422091 3.496089 2.447948 21 H 2.152654 3.140834 3.123490 4.305145 2.811574 22 C 2.326929 1.522817 2.428653 2.446011 3.493768 23 H 3.192669 2.142091 3.167055 2.772204 4.359866 6 7 8 9 10 6 C 0.000000 7 C 1.612822 0.000000 8 H 1.069249 2.242736 0.000000 9 H 1.074844 2.195859 1.743457 0.000000 10 H 2.220253 1.074321 2.430017 2.718637 0.000000 11 H 2.211553 1.074537 3.055941 2.354843 1.754735 12 C 2.868960 2.341367 3.674659 3.516536 3.309533 13 H 3.898285 3.208789 4.738190 4.445817 4.120400 14 C 2.444333 2.736824 3.278366 2.951809 3.778771 15 H 3.315590 3.710605 4.167937 3.596988 4.773675 16 C 2.586421 1.558024 3.142390 3.416070 2.230007 17 H 3.573531 2.251070 4.091297 4.327766 2.629231 18 C 1.553667 2.563112 2.126513 2.212253 3.428432 19 H 2.263507 3.548235 2.650782 2.591029 4.372766 20 C 3.306798 3.097752 3.167976 4.379874 3.321991 21 H 4.313511 3.929664 4.240343 5.379299 4.149937 22 C 3.038097 3.513377 2.771701 4.058103 3.906654 23 H 3.919548 4.475113 3.702975 4.880978 4.948628 11 12 13 14 15 11 H 0.000000 12 C 2.457510 0.000000 13 H 3.086519 1.071741 0.000000 14 C 2.889571 1.357983 2.111766 0.000000 15 H 3.669550 2.120593 2.452855 1.071299 0.000000 16 C 2.100505 1.386429 2.142755 2.364284 3.347652 17 H 2.549331 2.013354 2.288508 3.255303 4.128508 18 C 3.058217 2.329922 3.311010 1.368756 2.132905 19 H 3.951225 3.233930 4.106540 2.008002 2.298048 20 C 4.053293 3.073985 3.847753 3.463399 4.424255 21 H 4.792470 3.478974 4.010664 4.054835 4.917621 22 C 4.452643 3.376959 4.267034 3.192618 4.027042 23 H 5.345207 3.898724 4.653854 3.591109 4.219145 16 17 18 19 20 16 C 0.000000 17 H 1.075763 0.000000 18 C 2.662299 3.726468 0.000000 19 H 3.727279 4.783976 1.073384 0.000000 20 C 2.270881 2.793861 3.096329 3.929558 0.000000 21 H 2.791881 2.997252 3.942052 4.744279 1.075231 22 C 3.005088 3.823519 2.459360 2.986646 1.400952 23 H 3.793999 4.556433 3.007243 3.276368 2.154246 21 22 23 21 H 0.000000 22 C 2.141721 0.000000 23 H 2.472123 1.071014 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.586336 1.144528 -0.124881 2 6 0 -1.756780 -1.043421 -0.144395 3 8 0 -2.443050 0.112063 0.254453 4 8 0 -2.068036 -2.152121 0.260040 5 8 0 -1.695050 2.279846 0.305982 6 6 0 1.093148 -0.694702 1.427423 7 6 0 1.431797 0.875061 1.277910 8 1 0 0.051172 -0.863043 1.598429 9 1 0 1.647698 -1.073738 2.266527 10 1 0 0.735763 1.454275 1.856025 11 1 0 2.429873 1.055125 1.632945 12 6 0 2.524027 0.492629 -0.757470 13 1 0 3.307172 0.954917 -1.324572 14 6 0 2.536821 -0.847619 -0.539092 15 1 0 3.349932 -1.456740 -0.878951 16 6 0 1.486349 1.248356 -0.233748 17 1 0 1.657321 2.285671 -0.461812 18 6 0 1.449143 -1.394331 0.086651 19 1 0 1.523394 -2.465141 0.084332 20 6 0 -0.524081 0.666986 -1.115270 21 1 0 -0.630215 1.181936 -2.053184 22 6 0 -0.605560 -0.731386 -1.091124 23 1 0 -0.714180 -1.288179 -1.999560 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2554414 0.7442166 0.5911381 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 795.1534717914 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) = -605.503113558 A.U. after 15 cycles Convg = 0.9267D-08 -V/T = 2.0028 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 0.003006592 -0.069945438 -0.044305500 2 6 0.010222621 0.082487595 0.007415296 3 8 0.038781610 -0.007059635 0.016611464 4 8 -0.004267553 -0.050170759 -0.000070927 5 8 -0.001014496 0.039137123 0.029651125 6 6 -0.020215280 -0.032637385 0.015643340 7 6 -0.027338166 0.023503740 0.009520324 8 1 -0.005194622 0.000539844 -0.011549188 9 1 0.006187841 0.006383699 0.005949576 10 1 -0.004916933 -0.003294094 -0.000345047 11 1 0.002121106 0.001564380 -0.006777473 12 6 0.009566472 0.000208952 0.028751999 13 1 -0.004160544 -0.002068886 0.006310108 14 6 0.009988239 -0.021729589 0.019766613 15 1 -0.005915468 -0.000122362 0.010429059 16 6 -0.011087221 -0.014937006 -0.018430636 17 1 -0.019211307 -0.001058792 -0.008663523 18 6 -0.000005630 0.034663401 -0.021744539 19 1 -0.019739446 0.009069033 -0.005711971 20 6 0.008556207 0.003697082 -0.013661781 21 1 0.019172212 -0.008621866 -0.003290898 22 6 -0.003878216 0.005721507 -0.018374257 23 1 0.019341984 0.004669456 0.002876835 ------------------------------------------------------------------- Cartesian Forces: Max 0.082487595 RMS 0.021192374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.048347178 RMS 0.008450514 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03796 -0.00329 -0.00123 0.00181 0.00385 Eigenvalues --- 0.00493 0.00615 0.00871 0.01165 0.01306 Eigenvalues --- 0.01454 0.01487 0.01689 0.02087 0.02287 Eigenvalues --- 0.02375 0.02842 0.03055 0.03229 0.03333 Eigenvalues --- 0.03508 0.03912 0.04231 0.04338 0.04777 Eigenvalues --- 0.05748 0.06479 0.06678 0.07111 0.07285 Eigenvalues --- 0.07539 0.08995 0.09229 0.10467 0.13166 Eigenvalues --- 0.14432 0.14772 0.15242 0.16691 0.17920 Eigenvalues --- 0.18919 0.20310 0.21451 0.23295 0.24439 Eigenvalues --- 0.25788 0.29998 0.30371 0.31088 0.31879 Eigenvalues --- 0.32331 0.33369 0.39935 0.40234 0.40235 Eigenvalues --- 0.40491 0.40837 0.43245 0.47471 0.51529 Eigenvalues --- 0.52942 0.57701 0.65879 Eigenvectors required to have negative eigenvalues: R23 R27 R29 R25 R28 1 0.42654 0.40868 0.30511 0.29550 0.26227 R24 D89 D77 R31 D119 1 0.24965 0.11919 -0.11224 -0.10873 -0.10263 RFO step: Lambda0=8.314945378D-03 Lambda=-6.63218269D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.349 Iteration 1 RMS(Cart)= 0.03080297 RMS(Int)= 0.00067775 Iteration 2 RMS(Cart)= 0.00070276 RMS(Int)= 0.00037125 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00037125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63469 -0.00188 0.00000 -0.00686 -0.00678 2.62790 R2 2.30393 -0.04835 0.00000 -0.01729 -0.01729 2.28663 R3 2.88906 -0.00985 0.00000 -0.01091 -0.01098 2.87808 R4 2.64912 -0.00605 0.00000 0.00131 0.00160 2.65072 R5 2.30644 -0.04074 0.00000 -0.01746 -0.01684 2.28960 R6 4.75771 -0.01045 0.00000 -0.01130 -0.00996 4.74774 R7 2.87771 -0.01006 0.00000 -0.01912 -0.01891 2.85879 R8 5.32623 -0.00613 0.00000 0.06657 0.06573 5.39196 R9 3.04779 -0.00535 0.00000 -0.02397 -0.02455 3.02324 R10 2.02059 -0.00470 0.00000 0.00010 -0.00004 2.02055 R11 2.03116 0.00375 0.00000 0.00382 0.00382 2.03498 R12 2.93601 0.00469 0.00000 -0.01331 -0.01315 2.92286 R13 2.03017 0.00415 0.00000 0.00295 0.00295 2.03313 R14 2.03058 0.00360 0.00000 0.00395 0.00395 2.03453 R15 2.94424 0.00375 0.00000 -0.00740 -0.00804 2.93620 R16 5.23776 -0.00803 0.00000 0.00157 0.00143 5.23919 R17 2.02530 0.00158 0.00000 0.00108 0.00108 2.02637 R18 2.56622 0.00837 0.00000 0.01999 0.02075 2.58696 R19 2.61997 0.02784 0.00000 0.00209 0.00226 2.62223 R20 2.02446 0.00114 0.00000 0.00076 0.00076 2.02522 R21 2.58657 0.03235 0.00000 0.00059 0.00113 2.58771 R22 2.03290 0.00727 0.00000 0.00332 0.00338 2.03628 R23 4.29134 -0.01795 0.00000 -0.05639 -0.05636 4.23498 R24 5.27589 -0.01672 0.00000 -0.10560 -0.10569 5.17020 R25 5.27963 -0.01110 0.00000 -0.06897 -0.06913 5.21051 R26 2.02840 0.00674 0.00000 0.00170 0.00197 2.03037 R27 4.64752 -0.01130 0.00000 0.11510 0.11463 4.76214 R28 5.68287 -0.00967 0.00000 0.09211 0.09222 5.77509 R29 5.64394 -0.00732 0.00000 0.09666 0.09650 5.74044 R30 2.03189 0.00817 0.00000 0.00225 0.00232 2.03421 R31 2.64742 0.02208 0.00000 -0.01187 -0.01230 2.63511 R32 2.02392 0.00583 0.00000 0.00006 -0.00005 2.02387 A1 2.13963 0.00160 0.00000 0.00308 0.00318 2.14281 A2 1.95184 -0.02071 0.00000 -0.02526 -0.02550 1.92634 A3 2.19170 0.01910 0.00000 0.02215 0.02225 2.21395 A4 2.12895 0.00232 0.00000 -0.00183 -0.00152 2.12742 A5 1.66648 -0.01338 0.00000 -0.05831 -0.05823 1.60825 A6 1.95851 -0.02135 0.00000 -0.02687 -0.02713 1.93138 A7 2.19559 0.01903 0.00000 0.02861 0.02856 2.22415 A8 1.80510 0.03206 0.00000 0.03051 0.03060 1.83570 A9 1.95269 -0.00574 0.00000 -0.00749 -0.00774 1.94495 A10 1.88312 0.00233 0.00000 0.00485 0.00463 1.88775 A11 1.88617 0.00481 0.00000 0.01233 0.01258 1.89875 A12 1.89906 -0.00072 0.00000 -0.00410 -0.00375 1.89531 A13 1.86545 0.00307 0.00000 0.01245 0.01233 1.87777 A14 1.97870 -0.00403 0.00000 -0.01850 -0.01855 1.96015 A15 1.91647 -0.00152 0.00000 0.00234 0.00259 1.91905 A16 1.90445 -0.00354 0.00000 -0.00519 -0.00529 1.89917 A17 1.90762 0.00782 0.00000 0.01133 0.01106 1.91869 A18 1.91095 0.00088 0.00000 -0.00081 -0.00086 1.91009 A19 1.99942 -0.00163 0.00000 -0.01007 -0.00993 1.98949 A20 1.82131 -0.00221 0.00000 0.00228 0.00227 1.82358 A21 2.21474 -0.00476 0.00000 0.00412 0.00409 2.21884 A22 2.38732 -0.00386 0.00000 0.00617 0.00628 2.39360 A23 0.90560 -0.00338 0.00000 -0.00633 -0.00627 0.89933 A24 1.63908 -0.00332 0.00000 0.00829 0.00829 1.64736 A25 2.09892 0.00264 0.00000 -0.00332 -0.00298 2.09595 A26 2.10793 0.00091 0.00000 0.00020 0.00054 2.10847 A27 2.07633 -0.00355 0.00000 0.00313 0.00244 2.07877 A28 2.11448 0.00055 0.00000 -0.00298 -0.00282 2.11166 A29 2.04906 0.00050 0.00000 0.00489 0.00453 2.05358 A30 2.11889 -0.00093 0.00000 -0.00224 -0.00208 2.11681 A31 1.83601 0.00974 0.00000 0.03055 0.02992 1.86593 A32 2.02895 -0.00159 0.00000 -0.00327 -0.00422 2.02473 A33 1.85907 -0.00803 0.00000 -0.02183 -0.02146 1.83761 A34 2.21436 -0.00409 0.00000 -0.01271 -0.01238 2.20198 A35 1.90347 0.00608 0.00000 0.02221 0.02241 1.92588 A36 1.95673 -0.00762 0.00000 -0.01737 -0.01727 1.93947 A37 1.88417 -0.01119 0.00000 -0.01672 -0.01669 1.86748 A38 1.57607 0.00063 0.00000 -0.02150 -0.02148 1.55459 A39 1.97875 0.00545 0.00000 0.03230 0.03055 2.00930 A40 2.05663 -0.00406 0.00000 -0.00002 -0.00167 2.05496 A41 1.67142 -0.00365 0.00000 -0.03148 -0.03124 1.64019 A42 2.00198 -0.00156 0.00000 -0.03377 -0.03370 1.96828 A43 1.92038 0.00926 0.00000 0.03609 0.03574 1.95612 A44 1.91484 -0.00979 0.00000 -0.04731 -0.04664 1.86820 A45 1.81357 -0.01138 0.00000 -0.05215 -0.05158 1.76200 A46 1.65437 0.00024 0.00000 0.00415 0.00448 1.65885 A47 1.85844 -0.00404 0.00000 -0.03282 -0.03306 1.82538 A48 1.78239 -0.00970 0.00000 -0.03805 -0.03810 1.74428 A49 1.92506 0.00102 0.00000 0.01748 0.01713 1.94220 A50 1.83403 0.00368 0.00000 0.00800 0.00822 1.84226 A51 1.87584 0.00368 0.00000 0.03212 0.03206 1.90791 A52 1.57441 -0.00230 0.00000 -0.03934 -0.03906 1.53535 A53 2.23914 0.00689 0.00000 0.03973 0.03980 2.27893 A54 2.07983 -0.00134 0.00000 0.00607 0.00575 2.08558 A55 1.85317 -0.00268 0.00000 -0.01496 -0.01475 1.83841 A56 1.74696 -0.00839 0.00000 -0.02430 -0.02426 1.72270 A57 1.83300 0.00685 0.00000 0.01495 0.01492 1.84793 A58 1.92211 -0.00342 0.00000 0.01391 0.01329 1.93539 A59 0.82921 0.00278 0.00000 -0.00596 -0.00618 0.82302 A60 0.95406 0.00161 0.00000 -0.01483 -0.01518 0.93888 A61 1.62117 -0.00367 0.00000 -0.02469 -0.02460 1.59658 A62 2.53641 0.00262 0.00000 -0.00063 -0.00088 2.53553 A63 1.80157 -0.00005 0.00000 -0.02548 -0.02568 1.77588 A64 2.14690 0.00201 0.00000 -0.02915 -0.02949 2.11740 A65 1.67532 -0.00082 0.00000 0.00219 0.00274 1.67806 A66 2.10621 0.00102 0.00000 0.01713 0.01641 2.12262 D1 -2.85768 -0.00034 0.00000 0.00537 0.00555 -2.85212 D2 0.27794 -0.00016 0.00000 -0.00156 -0.00147 0.27647 D3 -2.19808 -0.00060 0.00000 -0.03245 -0.03201 -2.23010 D4 -2.57773 -0.00101 0.00000 -0.03556 -0.03547 -2.61321 D5 2.05116 0.00504 0.00000 0.01799 0.01837 2.06953 D6 -0.21129 0.00346 0.00000 -0.00670 -0.00662 -0.21791 D7 0.93732 -0.00049 0.00000 -0.03972 -0.03948 0.89784 D8 0.55767 -0.00090 0.00000 -0.04282 -0.04294 0.51473 D9 -1.09662 0.00515 0.00000 0.01072 0.01090 -1.08572 D10 2.92412 0.00357 0.00000 -0.01396 -0.01409 2.91003 D11 2.87814 0.00058 0.00000 0.00610 0.00633 2.88447 D12 1.22502 -0.00375 0.00000 -0.00543 -0.00473 1.22029 D13 -0.24678 0.00068 0.00000 0.01137 0.01102 -0.23576 D14 -2.00574 0.00657 0.00000 0.00927 0.00897 -1.99677 D15 2.02436 -0.00187 0.00000 -0.04846 -0.04833 1.97604 D16 2.36354 -0.00230 0.00000 -0.05837 -0.05825 2.30529 D17 0.12314 -0.00352 0.00000 -0.02042 -0.02001 0.10312 D18 -2.16979 -0.00744 0.00000 -0.06237 -0.06207 -2.23185 D19 -1.09980 -0.00155 0.00000 -0.04257 -0.04291 -1.14271 D20 -0.76062 -0.00198 0.00000 -0.05248 -0.05283 -0.81346 D21 -3.00103 -0.00320 0.00000 -0.01453 -0.01460 -3.01563 D22 0.98924 -0.00712 0.00000 -0.05648 -0.05665 0.93258 D23 0.51736 -0.00480 0.00000 -0.01101 -0.01093 0.50643 D24 2.61192 -0.00682 0.00000 -0.01378 -0.01367 2.59824 D25 -1.68965 -0.00718 0.00000 -0.00783 -0.00795 -1.69759 D26 -1.57100 -0.00198 0.00000 -0.00458 -0.00465 -1.57565 D27 0.52355 -0.00400 0.00000 -0.00736 -0.00739 0.51616 D28 2.50518 -0.00436 0.00000 -0.00141 -0.00166 2.50351 D29 2.56640 -0.00136 0.00000 0.00754 0.00751 2.57391 D30 -1.62223 -0.00339 0.00000 0.00477 0.00476 -1.61747 D31 0.35939 -0.00375 0.00000 0.01072 0.01049 0.36988 D32 1.47985 0.01055 0.00000 -0.00662 -0.00651 1.47334 D33 2.04015 -0.00414 0.00000 -0.01994 -0.02006 2.02008 D34 1.44967 0.00322 0.00000 -0.01281 -0.01283 1.43684 D35 -2.72436 0.00946 0.00000 -0.00787 -0.00790 -2.73227 D36 -2.16407 -0.00523 0.00000 -0.02119 -0.02145 -2.18552 D37 -2.75454 0.00212 0.00000 -0.01406 -0.01422 -2.76877 D38 -0.58159 0.00602 0.00000 -0.02508 -0.02508 -0.60666 D39 -0.02129 -0.00867 0.00000 -0.03840 -0.03863 -0.05992 D40 -0.61177 -0.00131 0.00000 -0.03127 -0.03140 -0.64316 D41 0.59835 -0.00661 0.00000 -0.05084 -0.05165 0.54670 D42 2.87696 0.00915 0.00000 0.03852 0.03812 2.91508 D43 -1.39815 0.00470 0.00000 0.00917 0.00895 -1.38919 D44 -1.48123 0.00555 0.00000 0.01924 0.01869 -1.46254 D45 2.70280 -0.00907 0.00000 -0.04605 -0.04681 2.65599 D46 -1.30177 0.00669 0.00000 0.04331 0.04296 -1.25881 D47 0.70631 0.00224 0.00000 0.01396 0.01380 0.72010 D48 0.62323 0.00309 0.00000 0.02403 0.02353 0.64676 D49 -1.48808 -0.01031 0.00000 -0.05385 -0.05438 -1.54246 D50 0.79053 0.00545 0.00000 0.03551 0.03540 0.82592 D51 2.79861 0.00100 0.00000 0.00616 0.00623 2.80484 D52 2.71552 0.00185 0.00000 0.01623 0.01597 2.73149 D53 -1.08535 0.00968 0.00000 0.03192 0.03244 -1.05291 D54 3.09040 -0.00425 0.00000 -0.01677 -0.01647 3.07393 D55 0.99455 0.00189 0.00000 0.01661 0.01668 1.01123 D56 1.13277 -0.00017 0.00000 0.02955 0.02950 1.16227 D57 3.03902 0.00674 0.00000 0.02728 0.02764 3.06666 D58 0.93158 -0.00718 0.00000 -0.02141 -0.02126 0.91031 D59 -1.16426 -0.00104 0.00000 0.01197 0.01188 -1.15238 D60 -1.02605 -0.00310 0.00000 0.02491 0.02470 -1.00134 D61 0.94974 0.00805 0.00000 0.03234 0.03267 0.98241 D62 -1.15771 -0.00588 0.00000 -0.01635 -0.01624 -1.17395 D63 3.02964 0.00026 0.00000 0.01703 0.01691 3.04655 D64 -3.11533 -0.00180 0.00000 0.02997 0.02973 -3.08560 D65 -2.14553 -0.00104 0.00000 0.00227 0.00186 -2.14367 D66 -1.72782 0.00119 0.00000 0.00337 0.00321 -1.72461 D67 2.29929 -0.00387 0.00000 0.01291 0.01268 2.31198 D68 -1.08448 -0.00446 0.00000 -0.03661 -0.03660 -1.12108 D69 0.49022 0.00129 0.00000 0.00905 0.00881 0.49902 D70 0.90792 0.00353 0.00000 0.01015 0.01016 0.91808 D71 -1.34815 -0.00153 0.00000 0.01968 0.01963 -1.32852 D72 1.55127 -0.00212 0.00000 -0.02984 -0.02966 1.52161 D73 0.05956 -0.00185 0.00000 -0.01037 -0.01037 0.04919 D74 -3.04069 -0.00478 0.00000 -0.00121 -0.00107 -3.04177 D75 -3.07968 0.00154 0.00000 -0.01529 -0.01536 -3.09504 D76 0.10325 -0.00139 0.00000 -0.00613 -0.00606 0.09719 D77 -2.23057 -0.01033 0.00000 -0.04865 -0.04886 -2.27943 D78 -0.04258 -0.00273 0.00000 -0.02092 -0.02062 -0.06321 D79 2.03916 -0.00268 0.00000 -0.03185 -0.03181 2.00735 D80 1.64631 -0.00411 0.00000 -0.04331 -0.04329 1.60302 D81 0.90866 -0.01374 0.00000 -0.04371 -0.04385 0.86481 D82 3.09664 -0.00613 0.00000 -0.01598 -0.01560 3.08104 D83 -1.10480 -0.00608 0.00000 -0.02691 -0.02679 -1.13159 D84 -1.49765 -0.00751 0.00000 -0.03837 -0.03828 -1.53592 D85 -0.92509 0.01351 0.00000 0.05978 0.06049 -0.86460 D86 3.01330 0.00536 0.00000 -0.00498 -0.00604 3.00727 D87 0.92025 0.00645 0.00000 0.01207 0.01169 0.93194 D88 1.25967 0.00688 0.00000 0.00061 0.00073 1.26040 D89 2.25796 0.01054 0.00000 0.06899 0.06984 2.32779 D90 -0.08684 0.00239 0.00000 0.00423 0.00331 -0.08353 D91 -2.17989 0.00348 0.00000 0.02128 0.02103 -2.15885 D92 -1.84048 0.00390 0.00000 0.00982 0.01008 -1.83040 D93 0.77208 0.00887 0.00000 -0.00789 -0.00865 0.76343 D94 -1.18596 0.00489 0.00000 -0.01627 -0.01639 -1.20235 D95 2.77147 0.01193 0.00000 0.00701 0.00599 2.77746 D96 0.81342 0.00795 0.00000 -0.00137 -0.00175 0.81167 D97 -0.82918 -0.01008 0.00000 -0.01960 -0.01964 -0.84882 D98 -0.33092 0.00056 0.00000 -0.00611 -0.00608 -0.33700 D99 1.09429 -0.00352 0.00000 -0.01857 -0.01816 1.07613 D100 -2.87769 -0.01151 0.00000 -0.02675 -0.02721 -2.90490 D101 -2.37943 -0.00086 0.00000 -0.01326 -0.01365 -2.39308 D102 -0.95422 -0.00495 0.00000 -0.02572 -0.02573 -0.97994 D103 0.04846 0.00106 0.00000 0.01575 0.01583 0.06429 D104 -1.07089 0.00346 0.00000 0.02732 0.02757 -1.04331 D105 -1.88997 0.00158 0.00000 0.03644 0.03657 -1.85341 D106 -1.92376 0.00539 0.00000 0.05211 0.05195 -1.87181 D107 2.23001 0.00333 0.00000 0.06130 0.06169 2.29170 D108 2.02302 -0.00026 0.00000 -0.00402 -0.00402 2.01900 D109 0.90368 0.00214 0.00000 0.00755 0.00772 0.91140 D110 0.08459 0.00026 0.00000 0.01668 0.01672 0.10131 D111 0.05081 0.00407 0.00000 0.03234 0.03210 0.08290 D112 -2.07861 0.00202 0.00000 0.04154 0.04184 -2.03677 D113 2.13124 -0.00423 0.00000 -0.00220 -0.00207 2.12917 D114 1.01189 -0.00183 0.00000 0.00937 0.00968 1.02157 D115 0.19281 -0.00371 0.00000 0.01850 0.01867 0.21148 D116 0.15902 0.00010 0.00000 0.03417 0.03405 0.19307 D117 -1.97039 -0.00195 0.00000 0.04336 0.04379 -1.92660 D118 -2.11895 -0.00252 0.00000 -0.01889 -0.01892 -2.13787 D119 3.04489 -0.00012 0.00000 -0.00732 -0.00718 3.03771 D120 2.22581 -0.00200 0.00000 0.00181 0.00181 2.22762 D121 2.19202 0.00181 0.00000 0.01747 0.01719 2.20921 D122 0.06261 -0.00025 0.00000 0.02667 0.02694 0.08954 Item Value Threshold Converged? Maximum Force 0.048347 0.000450 NO RMS Force 0.008451 0.000300 NO Maximum Displacement 0.186801 0.001800 NO RMS Displacement 0.030853 0.001200 NO Predicted change in Energy=-1.974194D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.772559 -0.329157 2.628019 2 6 0 1.789441 1.753707 3.392351 3 8 0 1.089350 0.879416 2.547925 4 8 0 1.619321 2.952738 3.355282 5 8 0 1.628394 -1.217922 1.819628 6 6 0 4.744654 1.467126 2.020101 7 6 0 4.857485 -0.096137 1.699269 8 1 0 3.757932 1.834178 1.833276 9 1 0 5.433168 1.991768 1.379528 10 1 0 4.157351 -0.364030 0.927537 11 1 0 5.858278 -0.310711 1.365357 12 6 0 5.725821 -0.526827 3.856688 13 1 0 6.343717 -1.255348 4.343834 14 6 0 5.940945 0.808244 4.069676 15 1 0 6.750960 1.145335 4.685130 16 6 0 4.699916 -0.918254 3.008274 17 1 0 4.695291 -1.989884 2.895545 18 6 0 5.050609 1.691324 3.519582 19 1 0 5.225276 2.698930 3.849149 20 6 0 2.700634 -0.334508 3.835584 21 1 0 2.434270 -1.113093 4.529567 22 6 0 2.751292 0.988221 4.274089 23 1 0 2.610729 1.243877 5.304570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.218741 0.000000 3 O 1.390626 1.402700 0.000000 4 O 3.365000 1.211606 2.287216 0.000000 5 O 1.210034 3.366002 2.284691 4.444403 0.000000 6 C 3.525556 3.270853 3.739686 3.709105 4.118343 7 C 3.230115 3.962492 3.983813 4.745917 3.420514 8 H 3.041930 2.512398 2.922948 2.853303 3.721617 9 H 4.510597 4.169518 4.633707 4.401420 4.997210 10 H 2.929179 4.020835 3.685709 4.830786 2.814353 11 H 4.276418 4.992590 5.055447 5.707772 4.349864 12 C 4.144512 4.572913 5.018690 5.405749 4.627757 13 H 4.969641 5.540863 5.949024 6.403525 5.348578 14 C 4.554942 4.311340 5.085152 4.877053 5.269361 15 H 5.584828 5.163145 6.057408 5.600796 6.327461 16 C 3.010157 3.969604 4.059523 4.959340 3.307103 17 H 3.372231 4.765003 4.621313 5.839731 3.340566 18 C 3.952573 3.264245 4.158712 3.659494 4.802615 19 H 4.752023 3.592641 4.702095 3.648457 5.691946 20 C 1.523012 2.321071 2.393307 3.493696 2.448306 21 H 2.160626 3.150811 3.115415 4.309764 2.829169 22 C 2.324424 1.512808 2.398652 2.446403 3.486022 23 H 3.215726 2.142667 3.169625 2.775395 4.378385 6 7 8 9 10 6 C 0.000000 7 C 1.599830 0.000000 8 H 1.069230 2.225554 0.000000 9 H 1.076864 2.189291 1.742739 0.000000 10 H 2.211731 1.075883 2.410813 2.716945 0.000000 11 H 2.197624 1.076627 3.038248 2.341437 1.757181 12 C 2.882982 2.365155 3.679827 3.544755 3.326640 13 H 3.920280 3.247519 4.747037 4.489987 4.152798 14 C 2.462924 2.758736 3.289312 2.982527 3.798483 15 H 3.351296 3.747248 4.191157 3.657872 4.808794 16 C 2.582348 1.553769 3.137489 3.414485 2.220588 17 H 3.566477 2.245810 4.078052 4.323925 2.608800 18 C 1.546711 2.558487 2.129566 2.194642 3.426527 19 H 2.256934 3.545371 2.639060 2.577271 4.365548 20 C 3.274123 3.045106 3.135334 4.348623 3.252636 21 H 4.277011 3.862223 4.208144 5.343810 4.062601 22 C 3.046851 3.498797 2.772460 4.071616 3.873628 23 H 3.923164 4.454408 3.703298 4.891980 4.912823 11 12 13 14 15 11 H 0.000000 12 C 2.504193 0.000000 13 H 3.162170 1.072311 0.000000 14 C 2.927838 1.368962 2.120331 0.000000 15 H 3.733341 2.129166 2.458782 1.071698 0.000000 16 C 2.100021 1.387625 2.144629 2.376452 3.358128 17 H 2.552183 2.031336 2.313956 3.280207 4.154273 18 C 3.049780 2.343020 3.321806 1.369355 2.132557 19 H 3.953207 3.264369 4.139075 2.033594 2.332430 20 C 4.009153 3.031368 3.791875 3.443878 4.395089 21 H 4.730738 3.410394 3.916441 4.024898 4.874270 22 C 4.449866 3.364137 4.236034 3.201259 4.023802 23 H 5.336733 3.864654 4.593946 3.578418 4.187473 16 17 18 19 20 16 C 0.000000 17 H 1.077553 0.000000 18 C 2.682223 3.750595 0.000000 19 H 3.750612 4.814065 1.074427 0.000000 20 C 2.241056 2.757281 3.118691 3.946612 0.000000 21 H 2.735954 2.924210 3.966113 4.773280 1.076456 22 C 3.005673 3.814266 2.520018 3.037712 1.394441 23 H 3.783185 4.539384 3.056044 3.327355 2.158078 21 22 23 21 H 0.000000 22 C 2.140396 0.000000 23 H 2.487383 1.070986 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.516897 1.171586 -0.133526 2 6 0 -1.776861 -1.031779 -0.153847 3 8 0 -2.395782 0.162337 0.244388 4 8 0 -2.146443 -2.111228 0.253816 5 8 0 -1.584268 2.297175 0.305443 6 6 0 1.047830 -0.655569 1.451789 7 6 0 1.389144 0.894229 1.249096 8 1 0 0.001009 -0.808103 1.607201 9 1 0 1.578544 -1.005219 2.321114 10 1 0 0.676057 1.499777 1.780457 11 1 0 2.377141 1.085131 1.631906 12 6 0 2.509327 0.432887 -0.782237 13 1 0 3.281321 0.862366 -1.390039 14 6 0 2.518142 -0.908272 -0.507883 15 1 0 3.313429 -1.537262 -0.854910 16 6 0 1.489915 1.220597 -0.266664 17 1 0 1.653140 2.255814 -0.517272 18 6 0 1.447243 -1.425323 0.171062 19 1 0 1.481321 -2.497980 0.222416 20 6 0 -0.495007 0.639255 -1.129483 21 1 0 -0.564171 1.153422 -2.072672 22 6 0 -0.625143 -0.748620 -1.092971 23 1 0 -0.712007 -1.328167 -1.989402 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2527004 0.7560171 0.5995374 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 797.9144661539 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) = -605.522690098 A.U. after 15 cycles Convg = 0.8687D-08 -V/T = 2.0027 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 0.005374956 -0.048698401 -0.032454810 2 6 0.009623227 0.059425898 0.005024173 3 8 0.030150376 -0.003776175 0.009649993 4 8 -0.003546058 -0.036732610 0.000510861 5 8 -0.002923772 0.026223157 0.021915426 6 6 -0.018224701 -0.028049865 0.015241384 7 6 -0.021862694 0.019798330 0.008445899 8 1 -0.005242368 0.001693746 -0.010129992 9 1 0.004988346 0.005293190 0.005121784 10 1 -0.003566931 -0.002962768 0.000442710 11 1 0.000985539 0.000863518 -0.006134615 12 6 0.005596879 0.001193202 0.020327045 13 1 -0.004857799 -0.001352489 0.006413540 14 6 0.003929897 -0.016684791 0.014203242 15 1 -0.006534551 -0.000121791 0.009945828 16 6 -0.004822109 -0.012271114 -0.014263737 17 1 -0.016960901 0.000881479 -0.006563415 18 6 0.006838503 0.026688080 -0.019085556 19 1 -0.016465198 0.005886000 -0.004532668 20 6 0.005929531 0.001323844 -0.008177731 21 1 0.019178495 -0.006985605 -0.004197938 22 6 -0.007057098 0.004594211 -0.013729365 23 1 0.019468430 0.003770953 0.002027940 ------------------------------------------------------------------- Cartesian Forces: Max 0.059425898 RMS 0.016028320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033553553 RMS 0.006416811 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03788 -0.00209 -0.00053 0.00180 0.00383 Eigenvalues --- 0.00487 0.00619 0.00865 0.01174 0.01353 Eigenvalues --- 0.01456 0.01486 0.01687 0.02082 0.02292 Eigenvalues --- 0.02371 0.02834 0.03063 0.03224 0.03331 Eigenvalues --- 0.03497 0.03902 0.04208 0.04318 0.04751 Eigenvalues --- 0.05728 0.06459 0.06663 0.07093 0.07264 Eigenvalues --- 0.07520 0.08966 0.09211 0.10443 0.13145 Eigenvalues --- 0.14428 0.14740 0.15233 0.16695 0.17878 Eigenvalues --- 0.18920 0.20278 0.21449 0.23257 0.24411 Eigenvalues --- 0.25777 0.29970 0.30346 0.31061 0.31867 Eigenvalues --- 0.32302 0.33350 0.39935 0.40231 0.40234 Eigenvalues --- 0.40490 0.40837 0.43178 0.47421 0.51503 Eigenvalues --- 0.52862 0.57644 0.65870 Eigenvectors required to have negative eigenvalues: R23 R27 R29 R25 R28 1 0.43239 0.40404 0.30097 0.29650 0.25904 R24 D89 D77 R31 D5 1 0.25360 0.12014 -0.11319 -0.10705 0.10572 RFO step: Lambda0=4.741704149D-03 Lambda=-5.21724238D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.382 Iteration 1 RMS(Cart)= 0.02789641 RMS(Int)= 0.00089991 Iteration 2 RMS(Cart)= 0.00077201 RMS(Int)= 0.00060849 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00060849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62790 -0.00121 0.00000 -0.00404 -0.00386 2.62404 R2 2.28663 -0.03355 0.00000 -0.01450 -0.01450 2.27213 R3 2.87808 -0.00705 0.00000 -0.01367 -0.01350 2.86457 R4 2.65072 -0.00403 0.00000 -0.00236 -0.00230 2.64842 R5 2.28960 -0.02894 0.00000 -0.01992 -0.02159 2.26801 R6 4.74774 -0.00819 0.00000 0.08577 0.08797 4.83572 R7 2.85879 -0.00724 0.00000 -0.02009 -0.02100 2.83779 R8 5.39196 -0.00557 0.00000 0.13917 0.13904 5.53100 R9 3.02324 -0.00483 0.00000 -0.01992 -0.02013 3.00311 R10 2.02055 -0.00302 0.00000 0.00786 0.00894 2.02950 R11 2.03498 0.00272 0.00000 0.00385 0.00385 2.03883 R12 2.92286 0.00308 0.00000 -0.01354 -0.01369 2.90917 R13 2.03313 0.00274 0.00000 0.00175 0.00175 2.03487 R14 2.03453 0.00265 0.00000 0.00379 0.00379 2.03832 R15 2.93620 0.00209 0.00000 -0.01477 -0.01523 2.92097 R16 5.23919 -0.00609 0.00000 0.11324 0.11354 5.35273 R17 2.02637 0.00103 0.00000 0.00063 0.00063 2.02701 R18 2.58696 0.00589 0.00000 0.01796 0.01849 2.60546 R19 2.62223 0.01904 0.00000 -0.00729 -0.00698 2.61525 R20 2.02522 0.00073 0.00000 0.00078 0.00078 2.02600 R21 2.58771 0.02223 0.00000 0.00181 0.00201 2.58972 R22 2.03628 0.00513 0.00000 0.00119 0.00139 2.03767 R23 4.23498 -0.01461 0.00000 0.03990 0.03948 4.27446 R24 5.17020 -0.01511 0.00000 -0.02027 -0.02058 5.14963 R25 5.21051 -0.00996 0.00000 0.01516 0.01518 5.22568 R26 2.03037 0.00495 0.00000 0.00302 0.00348 2.03385 R27 4.76214 -0.00905 0.00000 0.00941 0.00862 4.77076 R28 5.77509 -0.00857 0.00000 -0.03126 -0.03160 5.74349 R29 5.74044 -0.00653 0.00000 -0.00906 -0.00927 5.73118 R30 2.03421 0.00561 0.00000 -0.00059 -0.00028 2.03393 R31 2.63511 0.01557 0.00000 -0.01346 -0.01396 2.62115 R32 2.02387 0.00436 0.00000 0.00170 0.00207 2.02594 A1 2.14281 0.00084 0.00000 -0.00039 -0.00033 2.14249 A2 1.92634 -0.01486 0.00000 -0.02057 -0.02071 1.90563 A3 2.21395 0.01403 0.00000 0.02093 0.02100 2.23495 A4 2.12742 0.00134 0.00000 -0.00005 -0.00054 2.12689 A5 1.60825 -0.01066 0.00000 -0.05596 -0.05563 1.55261 A6 1.93138 -0.01556 0.00000 -0.02204 -0.02186 1.90952 A7 2.22415 0.01423 0.00000 0.02222 0.02252 2.24667 A8 1.83570 0.02323 0.00000 0.02681 0.02634 1.86204 A9 1.94495 -0.00405 0.00000 -0.00390 -0.00412 1.94083 A10 1.88775 0.00170 0.00000 -0.00235 -0.00254 1.88521 A11 1.89875 0.00377 0.00000 0.01186 0.01117 1.90992 A12 1.89531 -0.00073 0.00000 -0.01752 -0.01754 1.87777 A13 1.87777 0.00254 0.00000 0.03672 0.03695 1.91472 A14 1.96015 -0.00342 0.00000 -0.02523 -0.02492 1.93523 A15 1.91905 -0.00060 0.00000 0.00402 0.00425 1.92330 A16 1.89917 -0.00273 0.00000 -0.00527 -0.00544 1.89373 A17 1.91869 0.00573 0.00000 0.01279 0.01272 1.93141 A18 1.91009 0.00038 0.00000 -0.00289 -0.00293 1.90716 A19 1.98949 -0.00145 0.00000 -0.00745 -0.00760 1.98189 A20 1.82358 -0.00152 0.00000 -0.00174 -0.00161 1.82197 A21 2.21884 -0.00415 0.00000 -0.07089 -0.07129 2.14755 A22 2.39360 -0.00328 0.00000 -0.07460 -0.07481 2.31879 A23 0.89933 -0.00226 0.00000 -0.02533 -0.02520 0.87413 A24 1.64736 -0.00310 0.00000 -0.05266 -0.05274 1.59462 A25 2.09595 0.00205 0.00000 -0.00018 0.00006 2.09601 A26 2.10847 0.00067 0.00000 0.00333 0.00358 2.11205 A27 2.07877 -0.00272 0.00000 -0.00318 -0.00377 2.07500 A28 2.11166 0.00030 0.00000 -0.00494 -0.00460 2.10706 A29 2.05358 0.00076 0.00000 0.00848 0.00771 2.06129 A30 2.11681 -0.00098 0.00000 -0.00404 -0.00368 2.11313 A31 1.86593 0.00811 0.00000 0.04122 0.04058 1.90651 A32 2.02473 -0.00180 0.00000 0.00032 -0.00114 2.02358 A33 1.83761 -0.00598 0.00000 -0.01974 -0.01958 1.81803 A34 2.20198 -0.00273 0.00000 -0.01538 -0.01544 2.18654 A35 1.92588 0.00549 0.00000 0.03274 0.03200 1.95789 A36 1.93947 -0.00723 0.00000 -0.04688 -0.04662 1.89285 A37 1.86748 -0.01005 0.00000 -0.04736 -0.04711 1.82038 A38 1.55459 0.00024 0.00000 -0.01594 -0.01536 1.53923 A39 2.00930 0.00434 0.00000 0.02396 0.02367 2.03297 A40 2.05496 -0.00361 0.00000 -0.00989 -0.01034 2.04462 A41 1.64019 -0.00273 0.00000 0.00514 0.00506 1.64525 A42 1.96828 -0.00106 0.00000 0.01239 0.01219 1.98047 A43 1.95612 0.00763 0.00000 0.02592 0.02535 1.98147 A44 1.86820 -0.00860 0.00000 -0.04843 -0.04831 1.81989 A45 1.76200 -0.01003 0.00000 -0.06072 -0.06063 1.70137 A46 1.65885 0.00017 0.00000 -0.00724 -0.00656 1.65229 A47 1.82538 -0.00344 0.00000 -0.01334 -0.01324 1.81214 A48 1.74428 -0.00778 0.00000 -0.01694 -0.01685 1.72743 A49 1.94220 0.00137 0.00000 0.01859 0.01812 1.96032 A50 1.84226 0.00256 0.00000 0.00709 0.00699 1.84925 A51 1.90791 0.00301 0.00000 0.00502 0.00467 1.91258 A52 1.53535 -0.00229 0.00000 -0.03270 -0.03217 1.50318 A53 2.27893 0.00560 0.00000 0.00665 0.00629 2.28523 A54 2.08558 -0.00076 0.00000 0.01449 0.01418 2.09976 A55 1.83841 -0.00210 0.00000 -0.01866 -0.01871 1.81971 A56 1.72270 -0.00649 0.00000 -0.03368 -0.03379 1.68891 A57 1.84793 0.00517 0.00000 0.01434 0.01448 1.86241 A58 1.93539 -0.00211 0.00000 0.01182 0.01111 1.94650 A59 0.82302 0.00216 0.00000 -0.00307 -0.00315 0.81987 A60 0.93888 0.00108 0.00000 -0.00674 -0.00686 0.93202 A61 1.59658 -0.00275 0.00000 -0.01430 -0.01440 1.58218 A62 2.53553 0.00177 0.00000 -0.00814 -0.00844 2.52709 A63 1.77588 -0.00020 0.00000 0.00032 0.00010 1.77598 A64 2.11740 0.00129 0.00000 0.00359 0.00312 2.12053 A65 1.67806 -0.00078 0.00000 -0.01848 -0.01778 1.66027 A66 2.12262 0.00076 0.00000 0.01296 0.01254 2.13515 D1 -2.85212 -0.00073 0.00000 -0.01525 -0.01510 -2.86723 D2 0.27647 -0.00060 0.00000 -0.01721 -0.01720 0.25927 D3 -2.23010 -0.00013 0.00000 0.00263 0.00298 -2.22712 D4 -2.61321 -0.00055 0.00000 0.00382 0.00417 -2.60903 D5 2.06953 0.00476 0.00000 0.04266 0.04294 2.11247 D6 -0.21791 0.00283 0.00000 0.00547 0.00538 -0.21253 D7 0.89784 -0.00013 0.00000 0.00034 0.00051 0.89835 D8 0.51473 -0.00055 0.00000 0.00154 0.00170 0.51643 D9 -1.08572 0.00476 0.00000 0.04038 0.04047 -1.04525 D10 2.91003 0.00283 0.00000 0.00319 0.00291 2.91294 D11 2.88447 0.00138 0.00000 0.03089 0.03105 2.91551 D12 1.22029 -0.00123 0.00000 0.02438 0.02476 1.24505 D13 -0.23576 0.00104 0.00000 0.02451 0.02429 -0.21147 D14 -1.99677 0.00447 0.00000 -0.02764 -0.02579 -2.02256 D15 1.97604 -0.00192 0.00000 -0.02666 -0.02669 1.94934 D16 2.30529 -0.00235 0.00000 -0.03120 -0.03143 2.27386 D17 0.10312 -0.00283 0.00000 -0.02525 -0.02486 0.07827 D18 -2.23185 -0.00636 0.00000 -0.06274 -0.06264 -2.29449 D19 -1.14271 -0.00206 0.00000 -0.03309 -0.03363 -1.17634 D20 -0.81346 -0.00249 0.00000 -0.03763 -0.03837 -0.85182 D21 -3.01563 -0.00297 0.00000 -0.03169 -0.03179 -3.04742 D22 0.93258 -0.00650 0.00000 -0.06917 -0.06958 0.86301 D23 0.50643 -0.00415 0.00000 -0.06447 -0.06447 0.44196 D24 2.59824 -0.00572 0.00000 -0.06882 -0.06885 2.52939 D25 -1.69759 -0.00597 0.00000 -0.06696 -0.06700 -1.76460 D26 -1.57565 -0.00192 0.00000 -0.03911 -0.03905 -1.61470 D27 0.51616 -0.00349 0.00000 -0.04347 -0.04343 0.47274 D28 2.50351 -0.00374 0.00000 -0.04160 -0.04158 2.46193 D29 2.57391 -0.00107 0.00000 -0.01414 -0.01390 2.56001 D30 -1.61747 -0.00264 0.00000 -0.01850 -0.01828 -1.63574 D31 0.36988 -0.00289 0.00000 -0.01663 -0.01643 0.35346 D32 1.47334 0.00797 0.00000 0.04509 0.04316 1.51650 D33 2.02008 -0.00294 0.00000 -0.01598 -0.01291 2.00717 D34 1.43684 0.00260 0.00000 0.02260 0.02214 1.45898 D35 -2.73227 0.00715 0.00000 0.02869 0.02673 -2.70553 D36 -2.18552 -0.00375 0.00000 -0.03237 -0.02934 -2.21486 D37 -2.76877 0.00179 0.00000 0.00621 0.00571 -2.76305 D38 -0.60666 0.00412 0.00000 0.00986 0.00792 -0.59874 D39 -0.05992 -0.00678 0.00000 -0.05121 -0.04815 -0.10807 D40 -0.64316 -0.00124 0.00000 -0.01263 -0.01310 -0.65627 D41 0.54670 -0.00673 0.00000 -0.03383 -0.03455 0.51214 D42 2.91508 0.00688 0.00000 0.02666 0.02609 2.94117 D43 -1.38919 0.00336 0.00000 0.01226 0.01183 -1.37736 D44 -1.46254 0.00409 0.00000 0.01980 0.01958 -1.44295 D45 2.65599 -0.00795 0.00000 -0.01023 -0.01010 2.64590 D46 -1.25881 0.00566 0.00000 0.05026 0.05055 -1.20826 D47 0.72010 0.00214 0.00000 0.03586 0.03629 0.75639 D48 0.64676 0.00288 0.00000 0.04341 0.04404 0.69080 D49 -1.54246 -0.00923 0.00000 -0.02301 -0.02319 -1.56565 D50 0.82592 0.00439 0.00000 0.03748 0.03745 0.86337 D51 2.80484 0.00086 0.00000 0.02308 0.02319 2.82803 D52 2.73149 0.00160 0.00000 0.03063 0.03095 2.76244 D53 -1.05291 0.00880 0.00000 0.04892 0.04958 -1.00333 D54 3.07393 -0.00353 0.00000 -0.02658 -0.02645 3.04748 D55 1.01123 0.00141 0.00000 0.00493 0.00495 1.01618 D56 1.16227 -0.00005 0.00000 0.00838 0.00845 1.17072 D57 3.06666 0.00619 0.00000 0.03912 0.03965 3.10632 D58 0.91031 -0.00614 0.00000 -0.03638 -0.03638 0.87394 D59 -1.15238 -0.00121 0.00000 -0.00487 -0.00498 -1.15736 D60 -1.00134 -0.00266 0.00000 -0.00142 -0.00148 -1.00282 D61 0.98241 0.00752 0.00000 0.04788 0.04838 1.03078 D62 -1.17395 -0.00481 0.00000 -0.02762 -0.02765 -1.20160 D63 3.04655 0.00012 0.00000 0.00389 0.00375 3.05029 D64 -3.08560 -0.00133 0.00000 0.00734 0.00724 -3.07836 D65 -2.14367 -0.00069 0.00000 0.02370 0.02315 -2.12052 D66 -1.72461 0.00112 0.00000 0.03070 0.03026 -1.69435 D67 2.31198 -0.00256 0.00000 0.00898 0.00848 2.32046 D68 -1.12108 -0.00396 0.00000 -0.03649 -0.03656 -1.15765 D69 0.49902 0.00098 0.00000 0.00079 0.00066 0.49968 D70 0.91808 0.00279 0.00000 0.00779 0.00776 0.92585 D71 -1.32852 -0.00089 0.00000 -0.01394 -0.01401 -1.34253 D72 1.52161 -0.00229 0.00000 -0.05941 -0.05905 1.46255 D73 0.04919 -0.00139 0.00000 -0.00008 -0.00010 0.04909 D74 -3.04177 -0.00321 0.00000 0.01120 0.01137 -3.03039 D75 -3.09504 0.00076 0.00000 -0.01406 -0.01434 -3.10937 D76 0.09719 -0.00107 0.00000 -0.00279 -0.00287 0.09433 D77 -2.27943 -0.00923 0.00000 -0.06183 -0.06280 -2.34223 D78 -0.06321 -0.00224 0.00000 -0.01126 -0.01034 -0.07355 D79 2.00735 -0.00301 0.00000 -0.03771 -0.03746 1.96989 D80 1.60302 -0.00413 0.00000 -0.03693 -0.03698 1.56604 D81 0.86481 -0.01139 0.00000 -0.04773 -0.04842 0.81639 D82 3.08104 -0.00441 0.00000 0.00283 0.00404 3.08508 D83 -1.13159 -0.00518 0.00000 -0.02361 -0.02308 -1.15467 D84 -1.53592 -0.00629 0.00000 -0.02283 -0.02260 -1.55852 D85 -0.86460 0.01184 0.00000 0.05219 0.05277 -0.81182 D86 3.00727 0.00382 0.00000 0.01076 0.00987 3.01714 D87 0.93194 0.00569 0.00000 0.04167 0.04113 0.97307 D88 1.26040 0.00606 0.00000 0.03895 0.03869 1.29909 D89 2.32779 0.00997 0.00000 0.06352 0.06431 2.39210 D90 -0.08353 0.00195 0.00000 0.02209 0.02141 -0.06211 D91 -2.15885 0.00382 0.00000 0.05300 0.05267 -2.10619 D92 -1.83040 0.00418 0.00000 0.05028 0.05023 -1.78017 D93 0.76343 0.00617 0.00000 -0.00622 -0.00689 0.75654 D94 -1.20235 0.00363 0.00000 -0.00997 -0.01038 -1.21273 D95 2.77746 0.00887 0.00000 0.00850 0.00816 2.78562 D96 0.81167 0.00633 0.00000 0.00476 0.00468 0.81634 D97 -0.84882 -0.00752 0.00000 -0.03628 -0.03604 -0.88486 D98 -0.33700 0.00024 0.00000 -0.00503 -0.00471 -0.34171 D99 1.07613 -0.00266 0.00000 -0.02661 -0.02633 1.04980 D100 -2.90490 -0.00906 0.00000 -0.05232 -0.05181 -2.95670 D101 -2.39308 -0.00130 0.00000 -0.02108 -0.02047 -2.41355 D102 -0.97994 -0.00420 0.00000 -0.04266 -0.04210 -1.02204 D103 0.06429 0.00094 0.00000 0.01241 0.01249 0.07677 D104 -1.04331 0.00317 0.00000 0.02098 0.02100 -1.02232 D105 -1.85341 0.00162 0.00000 0.02797 0.02817 -1.82523 D106 -1.87181 0.00467 0.00000 0.04297 0.04338 -1.82843 D107 2.29170 0.00368 0.00000 0.05453 0.05484 2.34654 D108 2.01900 -0.00042 0.00000 0.00279 0.00279 2.02179 D109 0.91140 0.00181 0.00000 0.01136 0.01130 0.92270 D110 0.10131 0.00026 0.00000 0.01834 0.01847 0.11978 D111 0.08290 0.00331 0.00000 0.03335 0.03368 0.11658 D112 -2.03677 0.00232 0.00000 0.04491 0.04514 -1.99163 D113 2.12917 -0.00373 0.00000 -0.00035 -0.00057 2.12860 D114 1.02157 -0.00150 0.00000 0.00821 0.00794 1.02951 D115 0.21148 -0.00304 0.00000 0.01520 0.01511 0.22659 D116 0.19307 0.00000 0.00000 0.03020 0.03032 0.22339 D117 -1.92660 -0.00099 0.00000 0.04176 0.04178 -1.88482 D118 -2.13787 -0.00269 0.00000 -0.03058 -0.03075 -2.16862 D119 3.03771 -0.00045 0.00000 -0.02202 -0.02224 3.01547 D120 2.22762 -0.00200 0.00000 -0.01503 -0.01506 2.21256 D121 2.20921 0.00105 0.00000 -0.00003 0.00014 2.20936 D122 0.08954 0.00005 0.00000 0.01153 0.01160 0.10114 Item Value Threshold Converged? Maximum Force 0.033554 0.000450 NO RMS Force 0.006417 0.000300 NO Maximum Displacement 0.131182 0.001800 NO RMS Displacement 0.028046 0.001200 NO Predicted change in Energy=-1.799683D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.798109 -0.324237 2.622631 2 6 0 1.810492 1.764537 3.426865 3 8 0 1.135618 0.894503 2.559839 4 8 0 1.613600 2.948410 3.416211 5 8 0 1.643283 -1.191746 1.804627 6 6 0 4.738290 1.454449 2.001840 7 6 0 4.847312 -0.099847 1.689157 8 1 0 3.759163 1.829616 1.769556 9 1 0 5.443914 1.972040 1.370793 10 1 0 4.133771 -0.377700 0.932074 11 1 0 5.843819 -0.308247 1.332807 12 6 0 5.705959 -0.530191 3.878103 13 1 0 6.293846 -1.252091 4.410849 14 6 0 5.908714 0.817262 4.088351 15 1 0 6.681541 1.158464 4.748461 16 6 0 4.723049 -0.927620 2.988609 17 1 0 4.694834 -1.998421 2.864913 18 6 0 5.049082 1.700616 3.489380 19 1 0 5.197824 2.720998 3.797679 20 6 0 2.710541 -0.333445 3.833101 21 1 0 2.475515 -1.131448 4.516032 22 6 0 2.763184 0.978296 4.280845 23 1 0 2.665928 1.234792 5.317237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.238286 0.000000 3 O 1.388584 1.401481 0.000000 4 O 3.372541 1.200181 2.276044 0.000000 5 O 1.202361 3.376274 2.276072 4.442857 0.000000 6 C 3.491958 3.270911 3.688380 3.741130 4.076801 7 C 3.196773 3.964572 3.939985 4.767754 3.386942 8 H 3.035219 2.558951 2.895164 2.926878 3.688740 9 H 4.486856 4.179982 4.597426 4.450656 4.964125 10 H 2.883775 4.026263 3.641022 4.856461 2.761621 11 H 4.246372 4.994922 5.011923 5.730720 4.318297 12 C 4.109735 4.543574 4.965439 5.390864 4.608936 13 H 4.926488 5.492607 5.885696 6.366963 5.331394 14 C 4.510923 4.257971 5.012460 4.841649 5.238836 15 H 5.528604 5.083411 5.967998 5.537403 6.290762 16 C 3.008868 3.990335 4.046435 4.987498 3.310066 17 H 3.354490 4.774418 4.596748 5.853979 3.329698 18 C 3.926844 3.239824 4.102324 3.655801 4.775313 19 H 4.712988 3.539257 4.622753 3.611634 5.649476 20 C 1.515867 2.318759 2.368424 3.485348 2.447535 21 H 2.166895 3.164692 3.118732 4.312511 2.836893 22 C 2.318974 1.501693 2.370201 2.439362 3.477775 23 H 3.231808 2.141473 3.171890 2.767270 4.390024 6 7 8 9 10 6 C 0.000000 7 C 1.589180 0.000000 8 H 1.073963 2.216610 0.000000 9 H 1.078900 2.179450 1.737147 0.000000 10 H 2.206041 1.076809 2.390388 2.725844 0.000000 11 H 2.185612 1.078631 3.017781 2.315400 1.757748 12 C 2.897506 2.390388 3.715464 3.551962 3.342771 13 H 3.943151 3.290552 4.785182 4.512133 4.187166 14 C 2.475768 2.779172 3.319976 2.989093 3.813194 15 H 3.377538 3.782471 4.226655 3.688126 4.838982 16 C 2.578411 1.545712 3.165047 3.397794 2.208846 17 H 3.559367 2.238355 4.090129 4.307908 2.584066 18 C 1.539469 2.554051 2.153677 2.172090 3.420089 19 H 2.245073 3.539193 2.641513 2.551720 4.352681 20 C 3.265249 3.035927 3.168069 4.341607 3.231641 21 H 4.257720 3.831558 4.237781 5.323115 4.020286 22 C 3.053134 3.496116 2.832542 4.079490 3.864130 23 H 3.915966 4.438767 3.759657 4.882127 4.897382 11 12 13 14 15 11 H 0.000000 12 C 2.558670 0.000000 13 H 3.250801 1.072646 0.000000 14 C 2.977248 1.378748 2.129449 0.000000 15 H 3.810474 2.135613 2.464765 1.072113 0.000000 16 C 2.093186 1.383929 2.143700 2.379044 3.359244 17 H 2.554252 2.050518 2.346010 3.301269 4.178598 18 C 3.052531 2.357773 3.334219 1.370419 2.131698 19 H 3.958438 3.291640 4.166854 2.052818 2.355189 20 C 4.008683 3.002210 3.744033 3.408459 4.339646 21 H 4.707022 3.347272 3.821684 3.970798 4.794620 22 C 4.453811 3.331315 4.178169 3.155526 3.950272 23 H 5.325002 3.798429 4.490870 3.492872 4.056412 16 17 18 19 20 16 C 0.000000 17 H 1.078290 0.000000 18 C 2.695309 3.768066 0.000000 19 H 3.767282 4.836937 1.076267 0.000000 20 C 2.261947 2.765312 3.118385 3.939220 0.000000 21 H 2.725064 2.898829 3.962051 4.771618 1.076309 22 C 3.023816 3.820599 2.524577 3.032808 1.387051 23 H 3.785536 4.536961 3.039322 3.305807 2.159633 21 22 23 21 H 0.000000 22 C 2.142216 0.000000 23 H 2.505450 1.072080 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.481204 1.188992 -0.144621 2 6 0 -1.775439 -1.029860 -0.151634 3 8 0 -2.354125 0.182672 0.247161 4 8 0 -2.181335 -2.086803 0.246555 5 8 0 -1.546451 2.310294 0.284444 6 6 0 1.030102 -0.614966 1.477986 7 6 0 1.388991 0.914111 1.235880 8 1 0 -0.016396 -0.740361 1.684174 9 1 0 1.575991 -0.952555 2.345202 10 1 0 0.675609 1.547086 1.735827 11 1 0 2.373133 1.102127 1.635326 12 6 0 2.491912 0.381273 -0.816827 13 1 0 3.242277 0.767064 -1.479161 14 6 0 2.467056 -0.962206 -0.507969 15 1 0 3.219049 -1.625499 -0.887410 16 6 0 1.524758 1.209830 -0.275194 17 1 0 1.678443 2.243310 -0.541670 18 6 0 1.415834 -1.434820 0.233391 19 1 0 1.404854 -2.506803 0.328695 20 6 0 -0.483309 0.624633 -1.136366 21 1 0 -0.513323 1.136605 -2.082635 22 6 0 -0.628929 -0.753654 -1.081314 23 1 0 -0.682989 -1.360259 -1.963620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2458752 0.7649058 0.6061123 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 799.8420668525 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) = -605.540443448 A.U. after 15 cycles Convg = 0.6234D-08 -V/T = 2.0025 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 0.005499024 -0.031820819 -0.022355344 2 6 0.009555024 0.035090454 0.001427847 3 8 0.022765157 -0.001656911 0.003101969 4 8 -0.004351666 -0.017822552 0.000786236 5 8 -0.003194583 0.015338624 0.014385131 6 6 -0.016980982 -0.022855653 0.010756240 7 6 -0.017709226 0.016132463 0.006960310 8 1 -0.003164196 0.001159793 -0.005093718 9 1 0.003939962 0.004251493 0.004523523 10 1 -0.002666074 -0.002597331 0.000726671 11 1 0.000069269 0.000260688 -0.005477979 12 6 0.001840619 0.001237656 0.012660136 13 1 -0.005453402 -0.000821900 0.006033212 14 6 -0.000092042 -0.010903380 0.009413903 15 1 -0.007088746 -0.000138192 0.008987682 16 6 0.002530817 -0.011721811 -0.010444049 17 1 -0.014641401 0.002032572 -0.004342865 18 6 0.010644414 0.021466625 -0.014105312 19 1 -0.013795865 0.002805104 -0.003502583 20 6 0.001518984 0.001604359 -0.002826288 21 1 0.019238070 -0.005683211 -0.004851888 22 6 -0.008300760 0.001850236 -0.006789493 23 1 0.019837604 0.002791693 0.000026659 ------------------------------------------------------------------- Cartesian Forces: Max 0.035090454 RMS 0.011341199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020442173 RMS 0.004605991 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03914 -0.00126 0.00030 0.00236 0.00395 Eigenvalues --- 0.00483 0.00617 0.00831 0.01200 0.01336 Eigenvalues --- 0.01483 0.01493 0.01683 0.02076 0.02296 Eigenvalues --- 0.02364 0.02818 0.03054 0.03221 0.03328 Eigenvalues --- 0.03491 0.03882 0.04150 0.04294 0.04721 Eigenvalues --- 0.05694 0.06420 0.06649 0.07040 0.07272 Eigenvalues --- 0.07494 0.08920 0.09186 0.10413 0.13113 Eigenvalues --- 0.14418 0.14691 0.15213 0.16693 0.17831 Eigenvalues --- 0.18927 0.20222 0.21420 0.23180 0.24377 Eigenvalues --- 0.25802 0.29930 0.30313 0.31043 0.31849 Eigenvalues --- 0.32258 0.33318 0.39935 0.40225 0.40234 Eigenvalues --- 0.40490 0.40836 0.43132 0.47343 0.51450 Eigenvalues --- 0.53021 0.57609 0.65903 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R29 R28 1 0.43301 0.39740 0.29338 0.29039 0.24764 R24 D89 D77 D5 D118 1 0.24689 0.12547 -0.11966 0.11109 -0.10866 RFO step: Lambda0=1.275210553D-03 Lambda=-4.14859112D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.416 Iteration 1 RMS(Cart)= 0.03059063 RMS(Int)= 0.00080300 Iteration 2 RMS(Cart)= 0.00080946 RMS(Int)= 0.00037609 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00037609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62404 -0.00024 0.00000 0.00070 0.00092 2.62496 R2 2.27213 -0.02044 0.00000 -0.01175 -0.01175 2.26038 R3 2.86457 -0.00395 0.00000 -0.01510 -0.01489 2.84969 R4 2.64842 -0.00189 0.00000 -0.00677 -0.00682 2.64160 R5 2.26801 -0.01368 0.00000 -0.00681 -0.00707 2.26094 R6 4.83572 -0.00712 0.00000 -0.02536 -0.02465 4.81107 R7 2.83779 -0.00350 0.00000 -0.00425 -0.00445 2.83334 R8 5.53100 -0.00343 0.00000 -0.01126 -0.01129 5.51971 R9 3.00311 -0.00352 0.00000 -0.02325 -0.02360 2.97952 R10 2.02950 -0.00260 0.00000 0.00318 0.00366 2.03315 R11 2.03883 0.00197 0.00000 0.00271 0.00271 2.04154 R12 2.90917 0.00234 0.00000 -0.00659 -0.00699 2.90218 R13 2.03487 0.00193 0.00000 0.00180 0.00180 2.03668 R14 2.03832 0.00182 0.00000 0.00349 0.00349 2.04181 R15 2.92097 0.00151 0.00000 -0.01634 -0.01654 2.90443 R16 5.35273 -0.00425 0.00000 0.02300 0.02306 5.37579 R17 2.02701 0.00056 0.00000 0.00024 0.00024 2.02725 R18 2.60546 0.00515 0.00000 0.01484 0.01543 2.62088 R19 2.61525 0.01165 0.00000 -0.01036 -0.00976 2.60549 R20 2.02600 0.00038 0.00000 0.00072 0.00072 2.02672 R21 2.58972 0.01353 0.00000 0.00268 0.00267 2.59239 R22 2.03767 0.00320 0.00000 -0.00007 0.00000 2.03767 R23 4.27446 -0.01097 0.00000 0.07771 0.07732 4.35178 R24 5.14963 -0.01310 0.00000 0.02260 0.02244 5.17207 R25 5.22568 -0.00835 0.00000 0.05842 0.05868 5.28437 R26 2.03385 0.00281 0.00000 0.00272 0.00282 2.03667 R27 4.77076 -0.00710 0.00000 -0.09357 -0.09389 4.67687 R28 5.74349 -0.00807 0.00000 -0.14525 -0.14547 5.59801 R29 5.73118 -0.00579 0.00000 -0.10904 -0.10915 5.62202 R30 2.03393 0.00348 0.00000 -0.00224 -0.00212 2.03181 R31 2.62115 0.01002 0.00000 -0.01370 -0.01412 2.60703 R32 2.02594 0.00258 0.00000 0.00112 0.00122 2.02716 A1 2.14249 0.00048 0.00000 -0.00269 -0.00271 2.13978 A2 1.90563 -0.00996 0.00000 -0.01552 -0.01549 1.89015 A3 2.23495 0.00948 0.00000 0.01822 0.01820 2.25315 A4 2.12689 0.00064 0.00000 0.00184 0.00172 2.12861 A5 1.55261 -0.00791 0.00000 -0.02880 -0.02877 1.52384 A6 1.90952 -0.01054 0.00000 -0.01712 -0.01723 1.89229 A7 2.24667 0.00990 0.00000 0.01530 0.01552 2.26219 A8 1.86204 0.01559 0.00000 0.02197 0.02162 1.88366 A9 1.94083 -0.00269 0.00000 -0.00106 -0.00122 1.93962 A10 1.88521 0.00121 0.00000 0.00179 0.00182 1.88702 A11 1.90992 0.00284 0.00000 0.01093 0.01047 1.92040 A12 1.87777 -0.00071 0.00000 -0.00914 -0.00899 1.86878 A13 1.91472 0.00191 0.00000 0.01539 0.01568 1.93040 A14 1.93523 -0.00271 0.00000 -0.01881 -0.01884 1.91639 A15 1.92330 0.00009 0.00000 0.00576 0.00614 1.92944 A16 1.89373 -0.00203 0.00000 -0.00368 -0.00390 1.88983 A17 1.93141 0.00396 0.00000 0.01222 0.01201 1.94342 A18 1.90716 -0.00001 0.00000 -0.00466 -0.00473 1.90243 A19 1.98189 -0.00124 0.00000 -0.00785 -0.00814 1.97375 A20 1.82197 -0.00096 0.00000 -0.00252 -0.00220 1.81977 A21 2.14755 -0.00308 0.00000 -0.04342 -0.04377 2.10378 A22 2.31879 -0.00189 0.00000 -0.04470 -0.04473 2.27406 A23 0.87413 -0.00025 0.00000 0.00059 0.00049 0.87462 A24 1.59462 -0.00260 0.00000 -0.03940 -0.03938 1.55524 A25 2.09601 0.00153 0.00000 0.00166 0.00165 2.09766 A26 2.11205 0.00025 0.00000 0.00335 0.00336 2.11541 A27 2.07500 -0.00177 0.00000 -0.00535 -0.00559 2.06941 A28 2.10706 0.00033 0.00000 -0.00422 -0.00384 2.10322 A29 2.06129 0.00079 0.00000 0.00796 0.00705 2.06834 A30 2.11313 -0.00108 0.00000 -0.00467 -0.00428 2.10885 A31 1.90651 0.00651 0.00000 0.04278 0.04172 1.94823 A32 2.02358 -0.00168 0.00000 -0.00050 -0.00235 2.02124 A33 1.81803 -0.00446 0.00000 -0.02025 -0.01998 1.79804 A34 2.18654 -0.00199 0.00000 -0.01657 -0.01665 2.16990 A35 1.95789 0.00480 0.00000 0.03557 0.03465 1.99253 A36 1.89285 -0.00671 0.00000 -0.06208 -0.06154 1.83131 A37 1.82038 -0.00877 0.00000 -0.06848 -0.06810 1.75228 A38 1.53923 -0.00004 0.00000 -0.00109 -0.00023 1.53900 A39 2.03297 0.00353 0.00000 0.01796 0.01767 2.05064 A40 2.04462 -0.00261 0.00000 -0.01300 -0.01302 2.03160 A41 1.64525 -0.00210 0.00000 0.01382 0.01396 1.65921 A42 1.98047 -0.00079 0.00000 0.02762 0.02795 2.00842 A43 1.98147 0.00585 0.00000 0.01956 0.01930 2.00077 A44 1.81989 -0.00757 0.00000 -0.03601 -0.03603 1.78385 A45 1.70137 -0.00875 0.00000 -0.04688 -0.04707 1.65430 A46 1.65229 0.00019 0.00000 -0.01761 -0.01727 1.63501 A47 1.81214 -0.00328 0.00000 -0.01380 -0.01349 1.79865 A48 1.72743 -0.00644 0.00000 -0.02236 -0.02221 1.70521 A49 1.96032 0.00160 0.00000 0.02034 0.01963 1.97995 A50 1.84925 0.00205 0.00000 0.01019 0.00988 1.85913 A51 1.91258 0.00243 0.00000 -0.01148 -0.01179 1.90079 A52 1.50318 -0.00229 0.00000 -0.01793 -0.01726 1.48592 A53 2.28523 0.00434 0.00000 -0.01191 -0.01241 2.27282 A54 2.09976 -0.00033 0.00000 0.01726 0.01673 2.11648 A55 1.81971 -0.00209 0.00000 -0.01915 -0.01931 1.80040 A56 1.68891 -0.00506 0.00000 -0.03163 -0.03191 1.65700 A57 1.86241 0.00339 0.00000 0.00749 0.00778 1.87018 A58 1.94650 -0.00053 0.00000 0.01464 0.01418 1.96068 A59 0.81987 0.00150 0.00000 0.00685 0.00668 0.82655 A60 0.93202 0.00063 0.00000 0.00599 0.00584 0.93786 A61 1.58218 -0.00190 0.00000 0.00639 0.00627 1.58846 A62 2.52709 0.00085 0.00000 -0.01951 -0.01937 2.50772 A63 1.77598 -0.00011 0.00000 0.02067 0.02047 1.79645 A64 2.12053 0.00083 0.00000 0.02967 0.02955 2.15008 A65 1.66027 -0.00093 0.00000 -0.03586 -0.03538 1.62490 A66 2.13515 0.00062 0.00000 0.00708 0.00677 2.14192 D1 -2.86723 -0.00120 0.00000 -0.02557 -0.02546 -2.89268 D2 0.25927 -0.00118 0.00000 -0.02475 -0.02469 0.23458 D3 -2.22712 0.00012 0.00000 0.02978 0.02993 -2.19719 D4 -2.60903 -0.00013 0.00000 0.03684 0.03707 -2.57196 D5 2.11247 0.00476 0.00000 0.06242 0.06257 2.17504 D6 -0.21253 0.00225 0.00000 0.01513 0.01489 -0.19764 D7 0.89835 0.00003 0.00000 0.03040 0.03050 0.92885 D8 0.51643 -0.00023 0.00000 0.03745 0.03764 0.55407 D9 -1.04525 0.00466 0.00000 0.06303 0.06314 -0.98211 D10 2.91294 0.00216 0.00000 0.01575 0.01545 2.92839 D11 2.91551 0.00159 0.00000 0.02805 0.02801 2.94352 D12 1.24505 0.00064 0.00000 0.03681 0.03705 1.28210 D13 -0.21147 0.00146 0.00000 0.02675 0.02666 -0.18481 D14 -2.02256 0.00382 0.00000 -0.01647 -0.01543 -2.03799 D15 1.94934 -0.00197 0.00000 -0.00184 -0.00195 1.94739 D16 2.27386 -0.00241 0.00000 0.00128 0.00124 2.27510 D17 0.07827 -0.00225 0.00000 -0.01982 -0.01961 0.05866 D18 -2.29449 -0.00562 0.00000 -0.04835 -0.04847 -2.34296 D19 -1.17634 -0.00200 0.00000 -0.00307 -0.00325 -1.17959 D20 -0.85182 -0.00243 0.00000 0.00005 -0.00006 -0.85189 D21 -3.04742 -0.00227 0.00000 -0.02106 -0.02091 -3.06833 D22 0.86301 -0.00564 0.00000 -0.04958 -0.04977 0.81324 D23 0.44196 -0.00344 0.00000 -0.04875 -0.04860 0.39336 D24 2.52939 -0.00464 0.00000 -0.05326 -0.05313 2.47626 D25 -1.76460 -0.00481 0.00000 -0.05182 -0.05155 -1.81615 D26 -1.61470 -0.00178 0.00000 -0.03813 -0.03809 -1.65279 D27 0.47274 -0.00298 0.00000 -0.04264 -0.04262 0.43012 D28 2.46193 -0.00315 0.00000 -0.04120 -0.04105 2.42089 D29 2.56001 -0.00089 0.00000 -0.02283 -0.02247 2.53754 D30 -1.63574 -0.00210 0.00000 -0.02734 -0.02700 -1.66274 D31 0.35346 -0.00227 0.00000 -0.02590 -0.02542 0.32803 D32 1.51650 0.00481 0.00000 0.04435 0.04392 1.56042 D33 2.00717 -0.00053 0.00000 0.02658 0.02693 2.03410 D34 1.45898 0.00171 0.00000 0.02814 0.02807 1.48705 D35 -2.70553 0.00433 0.00000 0.04036 0.04000 -2.66553 D36 -2.21486 -0.00102 0.00000 0.02258 0.02301 -2.19185 D37 -2.76305 0.00122 0.00000 0.02414 0.02415 -2.73890 D38 -0.59874 0.00173 0.00000 0.02100 0.02075 -0.57799 D39 -0.10807 -0.00362 0.00000 0.00323 0.00376 -0.10431 D40 -0.65627 -0.00138 0.00000 0.00478 0.00490 -0.65136 D41 0.51214 -0.00642 0.00000 -0.02631 -0.02675 0.48540 D42 2.94117 0.00513 0.00000 0.01494 0.01449 2.95565 D43 -1.37736 0.00254 0.00000 0.00291 0.00250 -1.37486 D44 -1.44295 0.00318 0.00000 0.00304 0.00286 -1.44009 D45 2.64590 -0.00670 0.00000 -0.01067 -0.01091 2.63499 D46 -1.20826 0.00485 0.00000 0.03059 0.03032 -1.17794 D47 0.75639 0.00226 0.00000 0.01856 0.01834 0.77473 D48 0.69080 0.00290 0.00000 0.01868 0.01870 0.70950 D49 -1.56565 -0.00804 0.00000 -0.02385 -0.02391 -1.58956 D50 0.86337 0.00351 0.00000 0.01740 0.01733 0.88070 D51 2.82803 0.00091 0.00000 0.00537 0.00534 2.83337 D52 2.76244 0.00156 0.00000 0.00549 0.00570 2.76814 D53 -1.00333 0.00813 0.00000 0.05346 0.05412 -0.94920 D54 3.04748 -0.00292 0.00000 -0.03330 -0.03321 3.01427 D55 1.01618 0.00106 0.00000 -0.00906 -0.00904 1.00714 D56 1.17072 0.00009 0.00000 -0.01914 -0.01882 1.15190 D57 3.10632 0.00582 0.00000 0.04211 0.04267 -3.13420 D58 0.87394 -0.00522 0.00000 -0.04465 -0.04466 0.82927 D59 -1.15736 -0.00124 0.00000 -0.02040 -0.02049 -1.17785 D60 -1.00282 -0.00221 0.00000 -0.03048 -0.03027 -1.03310 D61 1.03078 0.00711 0.00000 0.05358 0.05406 1.08484 D62 -1.20160 -0.00393 0.00000 -0.03319 -0.03327 -1.23487 D63 3.05029 0.00005 0.00000 -0.00894 -0.00910 3.04119 D64 -3.07836 -0.00092 0.00000 -0.01902 -0.01888 -3.09724 D65 -2.12052 0.00011 0.00000 0.02166 0.02156 -2.09896 D66 -1.69435 0.00138 0.00000 0.03214 0.03226 -1.66209 D67 2.32046 -0.00121 0.00000 0.00079 0.00089 2.32135 D68 -1.15765 -0.00323 0.00000 -0.01987 -0.01974 -1.17739 D69 0.49968 0.00109 0.00000 -0.00042 -0.00048 0.49920 D70 0.92585 0.00237 0.00000 0.01006 0.01022 0.93607 D71 -1.34253 -0.00022 0.00000 -0.02129 -0.02115 -1.36368 D72 1.46255 -0.00225 0.00000 -0.04195 -0.04178 1.42077 D73 0.04909 -0.00096 0.00000 0.00517 0.00526 0.05435 D74 -3.03039 -0.00181 0.00000 0.02219 0.02249 -3.00791 D75 -3.10937 0.00000 0.00000 -0.01777 -0.01794 -3.12732 D76 0.09433 -0.00084 0.00000 -0.00076 -0.00072 0.09361 D77 -2.34223 -0.00845 0.00000 -0.07069 -0.07171 -2.41394 D78 -0.07355 -0.00150 0.00000 -0.00772 -0.00649 -0.08004 D79 1.96989 -0.00304 0.00000 -0.03643 -0.03596 1.93393 D80 1.56604 -0.00391 0.00000 -0.02804 -0.02835 1.53769 D81 0.81639 -0.00943 0.00000 -0.04751 -0.04824 0.76815 D82 3.08508 -0.00248 0.00000 0.01546 0.01698 3.10205 D83 -1.15467 -0.00402 0.00000 -0.01325 -0.01250 -1.16716 D84 -1.55852 -0.00490 0.00000 -0.00486 -0.00489 -1.56341 D85 -0.81182 0.01021 0.00000 0.04733 0.04752 -0.76431 D86 3.01714 0.00242 0.00000 0.02059 0.01993 3.03707 D87 0.97307 0.00476 0.00000 0.04986 0.04953 1.02260 D88 1.29909 0.00507 0.00000 0.05780 0.05773 1.35682 D89 2.39210 0.00931 0.00000 0.06439 0.06478 2.45689 D90 -0.06211 0.00153 0.00000 0.03765 0.03719 -0.02492 D91 -2.10619 0.00386 0.00000 0.06692 0.06680 -2.03939 D92 -1.78017 0.00418 0.00000 0.07486 0.07500 -1.70517 D93 0.75654 0.00420 0.00000 0.01377 0.01318 0.76972 D94 -1.21273 0.00246 0.00000 0.01369 0.01323 -1.19950 D95 2.78562 0.00645 0.00000 0.02500 0.02516 2.81078 D96 0.81634 0.00470 0.00000 0.02493 0.02521 0.84155 D97 -0.88486 -0.00491 0.00000 -0.01973 -0.01938 -0.90424 D98 -0.34171 0.00006 0.00000 -0.00179 -0.00165 -0.34336 D99 1.04980 -0.00196 0.00000 -0.01050 -0.01024 1.03956 D100 -2.95670 -0.00624 0.00000 -0.03519 -0.03427 -2.99097 D101 -2.41355 -0.00127 0.00000 -0.01725 -0.01654 -2.43009 D102 -1.02204 -0.00329 0.00000 -0.02596 -0.02513 -1.04717 D103 0.07677 0.00071 0.00000 0.00410 0.00414 0.08091 D104 -1.02232 0.00299 0.00000 0.01963 0.01952 -1.00280 D105 -1.82523 0.00195 0.00000 0.01457 0.01464 -1.81060 D106 -1.82843 0.00424 0.00000 0.02343 0.02380 -1.80463 D107 2.34654 0.00415 0.00000 0.04072 0.04093 2.38747 D108 2.02179 -0.00097 0.00000 -0.01188 -0.01182 2.00997 D109 0.92270 0.00131 0.00000 0.00365 0.00356 0.92626 D110 0.11978 0.00026 0.00000 -0.00141 -0.00132 0.11846 D111 0.11658 0.00256 0.00000 0.00745 0.00784 0.12442 D112 -1.99163 0.00247 0.00000 0.02473 0.02497 -1.96666 D113 2.12860 -0.00349 0.00000 -0.02794 -0.02805 2.10055 D114 1.02951 -0.00121 0.00000 -0.01241 -0.01267 1.01684 D115 0.22659 -0.00226 0.00000 -0.01747 -0.01756 0.20904 D116 0.22339 0.00004 0.00000 -0.00861 -0.00839 0.21500 D117 -1.88482 -0.00006 0.00000 0.00868 0.00874 -1.87608 D118 -2.16862 -0.00329 0.00000 -0.04927 -0.04949 -2.21811 D119 3.01547 -0.00101 0.00000 -0.03375 -0.03411 2.98136 D120 2.21256 -0.00206 0.00000 -0.03880 -0.03899 2.17356 D121 2.20936 0.00023 0.00000 -0.02994 -0.02983 2.17953 D122 0.10114 0.00014 0.00000 -0.01266 -0.01270 0.08844 Item Value Threshold Converged? Maximum Force 0.020442 0.000450 NO RMS Force 0.004606 0.000300 NO Maximum Displacement 0.183260 0.001800 NO RMS Displacement 0.030617 0.001200 NO Predicted change in Energy=-1.556683D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.811575 -0.332002 2.638344 2 6 0 1.852973 1.777235 3.430967 3 8 0 1.185874 0.905993 2.564960 4 8 0 1.653225 2.956833 3.420377 5 8 0 1.622352 -1.198318 1.835568 6 6 0 4.723895 1.445223 1.992109 7 6 0 4.843023 -0.094064 1.672171 8 1 0 3.749568 1.820951 1.733129 9 1 0 5.440371 1.972258 1.378903 10 1 0 4.120695 -0.382381 0.926056 11 1 0 5.836374 -0.285424 1.292602 12 6 0 5.687075 -0.540054 3.888892 13 1 0 6.241612 -1.256918 4.462857 14 6 0 5.860730 0.817527 4.113267 15 1 0 6.584564 1.163485 4.825039 16 6 0 4.757381 -0.939961 2.952550 17 1 0 4.707887 -2.007315 2.807601 18 6 0 5.023760 1.698650 3.476846 19 1 0 5.146428 2.727893 3.772105 20 6 0 2.721564 -0.332013 3.840823 21 1 0 2.526107 -1.137946 4.525147 22 6 0 2.796179 0.974896 4.276321 23 1 0 2.744177 1.244446 5.313327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.253629 0.000000 3 O 1.389071 1.397874 0.000000 4 O 3.384241 1.196438 2.270704 0.000000 5 O 1.196143 3.384140 2.269505 4.447230 0.000000 6 C 3.472429 3.228427 3.624434 3.708630 4.078283 7 C 3.190578 3.941513 3.895116 4.747527 3.408637 8 H 3.034871 2.545906 2.846334 2.920906 3.694798 9 H 4.479283 4.137442 4.543611 4.413557 4.983811 10 H 2.875153 4.010123 3.599873 4.843594 2.781131 11 H 4.244078 4.969371 4.966439 5.704244 4.345822 12 C 4.077580 4.503317 4.909650 5.359074 4.601242 13 H 4.879503 5.434246 5.817275 6.316309 5.314475 14 C 4.460098 4.177163 4.925379 4.770727 5.216838 15 H 5.458896 4.970722 5.858337 5.432061 6.256085 16 C 3.024254 4.005948 4.038989 5.003964 3.338084 17 H 3.350216 4.781416 4.577206 5.860821 3.334644 18 C 3.891628 3.172092 4.023581 3.598155 4.759811 19 H 4.665792 3.444847 4.523550 3.518323 5.620002 20 C 1.507990 2.317619 2.349219 3.483480 2.445363 21 H 2.172585 3.185690 3.133089 4.330088 2.838001 22 C 2.315253 1.499336 2.350870 2.442757 3.472464 23 H 3.241985 2.149741 3.177480 2.775916 4.395497 6 7 8 9 10 6 C 0.000000 7 C 1.576692 0.000000 8 H 1.075897 2.206047 0.000000 9 H 1.080336 2.170833 1.734124 0.000000 10 H 2.200103 1.077762 2.375663 2.736958 0.000000 11 H 2.173030 1.080480 2.997605 2.293773 1.757074 12 C 2.909781 2.413541 3.738394 3.559862 3.355116 13 H 3.963537 3.331097 4.809882 4.536555 4.215692 14 C 2.487108 2.797441 3.336004 2.997808 3.824371 15 H 3.401023 3.815098 4.246100 3.720100 4.864403 16 C 2.571511 1.536960 3.182029 3.379920 2.196120 17 H 3.547577 2.228899 4.090047 4.291236 2.554489 18 C 1.535770 2.550165 2.163116 2.156338 3.413612 19 H 2.234315 3.530612 2.632715 2.526817 4.338886 20 C 3.253559 3.043068 3.183461 4.331586 3.233570 21 H 4.233122 3.820637 4.248211 5.297656 4.008372 22 C 3.025710 3.480495 2.844747 4.047409 3.849782 23 H 3.871703 4.410758 3.763108 4.824818 4.877449 11 12 13 14 15 11 H 0.000000 12 C 2.613015 0.000000 13 H 3.340439 1.072772 0.000000 14 C 3.028737 1.386913 2.137897 0.000000 15 H 3.890661 2.141005 2.471263 1.072493 0.000000 16 C 2.085203 1.378765 2.141128 2.377689 3.356977 17 H 2.556093 2.069022 2.378084 3.318666 4.200708 18 C 3.060689 2.370984 3.345259 1.371834 2.130759 19 H 3.962833 3.314426 4.189902 2.067878 2.371556 20 C 4.024630 2.973189 3.692305 3.354107 4.257695 21 H 4.704680 3.279332 3.717932 3.887575 4.675211 22 C 4.442271 3.286709 4.109355 3.072918 3.832560 23 H 5.297963 3.724796 4.383169 3.366795 3.872151 16 17 18 19 20 16 C 0.000000 17 H 1.078288 0.000000 18 C 2.703352 3.779132 0.000000 19 H 3.778383 4.852296 1.077760 0.000000 20 C 2.302864 2.796367 3.091307 3.904832 0.000000 21 H 2.736941 2.909628 3.922178 4.730525 1.075189 22 C 3.043905 3.834755 2.474893 2.975047 1.379579 23 H 3.794455 4.550689 2.962340 3.216643 2.157313 21 22 23 21 H 0.000000 22 C 2.144518 0.000000 23 H 2.518844 1.072727 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.461308 1.202452 -0.160505 2 6 0 -1.750564 -1.032513 -0.150186 3 8 0 -2.312175 0.183728 0.249064 4 8 0 -2.168361 -2.082409 0.243041 5 8 0 -1.550882 2.321737 0.251730 6 6 0 1.001351 -0.610686 1.484368 7 6 0 1.380176 0.903200 1.259426 8 1 0 -0.044340 -0.718990 1.713182 9 1 0 1.552432 -0.971240 2.340776 10 1 0 0.665099 1.548067 1.743557 11 1 0 2.356579 1.075621 1.688780 12 6 0 2.474966 0.371001 -0.824652 13 1 0 3.200147 0.736619 -1.525563 14 6 0 2.408811 -0.983087 -0.532084 15 1 0 3.111676 -1.668380 -0.964054 16 6 0 1.562015 1.218586 -0.233796 17 1 0 1.701834 2.258986 -0.480221 18 6 0 1.371175 -1.435563 0.242838 19 1 0 1.322670 -2.507130 0.347522 20 6 0 -0.470359 0.626376 -1.140398 21 1 0 -0.453245 1.141327 -2.084095 22 6 0 -0.606307 -0.744948 -1.075384 23 1 0 -0.621242 -1.368238 -1.948327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2373921 0.7785704 0.6146355 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 802.3118879988 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) = -605.555982059 A.U. after 15 cycles Convg = 0.3746D-08 -V/T = 2.0024 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 0.005202030 -0.019059129 -0.013472225 2 6 0.009503757 0.023239172 -0.001046340 3 8 0.016833101 0.000298866 -0.001666170 4 8 -0.003804036 -0.011704470 0.001776419 5 8 -0.003327725 0.007009570 0.007641476 6 6 -0.014768267 -0.017235380 0.008409506 7 6 -0.014148901 0.011858684 0.005307519 8 1 -0.002386886 0.001180645 -0.002809915 9 1 0.002855855 0.003349804 0.003832347 10 1 -0.001988566 -0.002059113 0.000739856 11 1 -0.000586230 -0.000347606 -0.004879805 12 6 -0.000569253 0.002022458 0.007398289 13 1 -0.005461504 -0.000475111 0.005085184 14 6 -0.002218493 -0.007064363 0.005836434 15 1 -0.007050801 -0.000383524 0.007516462 16 6 0.007197546 -0.011273867 -0.007064205 17 1 -0.012532983 0.002534406 -0.001969657 18 6 0.012181748 0.017356043 -0.009665542 19 1 -0.011814914 0.000480463 -0.002303996 20 6 -0.001690502 0.000447031 0.000043119 21 1 0.018658612 -0.004765432 -0.005393789 22 6 -0.009261816 0.002314015 -0.001470280 23 1 0.019178229 0.002276839 -0.001844686 ------------------------------------------------------------------- Cartesian Forces: Max 0.023239172 RMS 0.008569443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011237942 RMS 0.003422826 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03965 -0.00133 0.00031 0.00238 0.00421 Eigenvalues --- 0.00489 0.00601 0.00818 0.01210 0.01365 Eigenvalues --- 0.01475 0.01487 0.01711 0.02074 0.02304 Eigenvalues --- 0.02359 0.02806 0.03058 0.03218 0.03322 Eigenvalues --- 0.03477 0.03864 0.04088 0.04283 0.04707 Eigenvalues --- 0.05653 0.06385 0.06630 0.06987 0.07259 Eigenvalues --- 0.07465 0.08877 0.09157 0.10392 0.13083 Eigenvalues --- 0.14401 0.14642 0.15185 0.16693 0.17799 Eigenvalues --- 0.18930 0.20144 0.21407 0.23115 0.24340 Eigenvalues --- 0.25795 0.29898 0.30267 0.31011 0.31826 Eigenvalues --- 0.32210 0.33283 0.39935 0.40217 0.40234 Eigenvalues --- 0.40490 0.40835 0.43090 0.47239 0.51392 Eigenvalues --- 0.52958 0.57591 0.65957 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R29 R24 1 0.43802 0.38827 0.29733 0.27651 0.24880 R28 D89 D77 D5 D118 1 0.23253 0.12889 -0.12555 0.11588 -0.11387 RFO step: Lambda0=1.943689981D-04 Lambda=-3.34806509D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.390 Iteration 1 RMS(Cart)= 0.02819480 RMS(Int)= 0.00057278 Iteration 2 RMS(Cart)= 0.00055543 RMS(Int)= 0.00027374 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00027374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62496 0.00095 0.00000 0.00417 0.00430 2.62926 R2 2.26038 -0.00968 0.00000 -0.00208 -0.00208 2.25830 R3 2.84969 -0.00160 0.00000 -0.00818 -0.00800 2.84169 R4 2.64160 -0.00036 0.00000 -0.00338 -0.00348 2.63812 R5 2.26094 -0.00862 0.00000 -0.00513 -0.00534 2.25560 R6 4.81107 -0.00607 0.00000 -0.05367 -0.05335 4.75772 R7 2.83334 -0.00189 0.00000 -0.00248 -0.00260 2.83074 R8 5.51971 -0.00308 0.00000 -0.05072 -0.05061 5.46910 R9 2.97952 -0.00137 0.00000 -0.00685 -0.00700 2.97252 R10 2.03315 -0.00226 0.00000 0.00109 0.00145 2.03460 R11 2.04154 0.00135 0.00000 0.00196 0.00196 2.04350 R12 2.90218 0.00180 0.00000 -0.00253 -0.00283 2.89936 R13 2.03668 0.00137 0.00000 0.00161 0.00161 2.03829 R14 2.04181 0.00124 0.00000 0.00285 0.00285 2.04466 R15 2.90443 0.00153 0.00000 -0.01059 -0.01061 2.89382 R16 5.37579 -0.00291 0.00000 0.00810 0.00802 5.38381 R17 2.02725 0.00022 0.00000 -0.00001 -0.00001 2.02724 R18 2.62088 0.00425 0.00000 0.00904 0.00936 2.63025 R19 2.60549 0.00678 0.00000 -0.00900 -0.00857 2.59691 R20 2.02672 0.00011 0.00000 0.00033 0.00033 2.02705 R21 2.59239 0.00755 0.00000 0.00044 0.00034 2.59273 R22 2.03767 0.00184 0.00000 -0.00129 -0.00128 2.03639 R23 4.35178 -0.00804 0.00000 0.05138 0.05112 4.40290 R24 5.17207 -0.01124 0.00000 0.00038 0.00031 5.17238 R25 5.28437 -0.00695 0.00000 0.03497 0.03518 5.31954 R26 2.03667 0.00134 0.00000 0.00006 -0.00002 2.03665 R27 4.67687 -0.00545 0.00000 -0.11029 -0.11054 4.56633 R28 5.59801 -0.00742 0.00000 -0.15650 -0.15654 5.44148 R29 5.62202 -0.00530 0.00000 -0.12886 -0.12889 5.49313 R30 2.03181 0.00202 0.00000 -0.00306 -0.00301 2.02880 R31 2.60703 0.00717 0.00000 -0.00626 -0.00650 2.60053 R32 2.02716 0.00109 0.00000 -0.00142 -0.00146 2.02570 A1 2.13978 0.00030 0.00000 -0.00296 -0.00300 2.13677 A2 1.89015 -0.00645 0.00000 -0.00841 -0.00834 1.88181 A3 2.25315 0.00615 0.00000 0.01135 0.01132 2.26447 A4 2.12861 0.00040 0.00000 0.00167 0.00154 2.13015 A5 1.52384 -0.00603 0.00000 -0.02556 -0.02567 1.49818 A6 1.89229 -0.00661 0.00000 -0.00896 -0.00900 1.88329 A7 2.26219 0.00622 0.00000 0.00729 0.00745 2.26965 A8 1.88366 0.00996 0.00000 0.01247 0.01215 1.89581 A9 1.93962 -0.00182 0.00000 -0.00397 -0.00412 1.93549 A10 1.88702 0.00087 0.00000 0.00134 0.00142 1.88844 A11 1.92040 0.00216 0.00000 0.01013 0.00980 1.93020 A12 1.86878 -0.00057 0.00000 -0.00761 -0.00754 1.86124 A13 1.93040 0.00138 0.00000 0.01251 0.01279 1.94319 A14 1.91639 -0.00215 0.00000 -0.01344 -0.01347 1.90291 A15 1.92944 0.00052 0.00000 0.00327 0.00350 1.93294 A16 1.88983 -0.00136 0.00000 -0.00052 -0.00062 1.88921 A17 1.94342 0.00243 0.00000 0.00855 0.00835 1.95177 A18 1.90243 -0.00034 0.00000 -0.00528 -0.00534 1.89709 A19 1.97375 -0.00093 0.00000 -0.00495 -0.00511 1.96864 A20 1.81977 -0.00050 0.00000 -0.00160 -0.00138 1.81839 A21 2.10378 -0.00226 0.00000 -0.03959 -0.03987 2.06392 A22 2.27406 -0.00144 0.00000 -0.03999 -0.04003 2.23403 A23 0.87462 -0.00003 0.00000 0.00416 0.00408 0.87870 A24 1.55524 -0.00200 0.00000 -0.03769 -0.03768 1.51756 A25 2.09766 0.00098 0.00000 0.00010 0.00002 2.09768 A26 2.11541 -0.00022 0.00000 -0.00096 -0.00103 2.11438 A27 2.06941 -0.00075 0.00000 0.00019 0.00016 2.06957 A28 2.10322 0.00027 0.00000 -0.00343 -0.00320 2.10002 A29 2.06834 0.00084 0.00000 0.00822 0.00767 2.07601 A30 2.10885 -0.00110 0.00000 -0.00557 -0.00532 2.10353 A31 1.94823 0.00481 0.00000 0.03193 0.03088 1.97911 A32 2.02124 -0.00131 0.00000 0.00254 0.00120 2.02244 A33 1.79804 -0.00320 0.00000 -0.02047 -0.02028 1.77776 A34 2.16990 -0.00139 0.00000 -0.01653 -0.01661 2.15328 A35 1.99253 0.00406 0.00000 0.02998 0.02905 2.02158 A36 1.83131 -0.00596 0.00000 -0.05346 -0.05296 1.77835 A37 1.75228 -0.00732 0.00000 -0.05745 -0.05710 1.69518 A38 1.53900 -0.00033 0.00000 -0.00257 -0.00192 1.53708 A39 2.05064 0.00269 0.00000 0.00961 0.00939 2.06003 A40 2.03160 -0.00167 0.00000 -0.00499 -0.00500 2.02660 A41 1.65921 -0.00155 0.00000 0.01376 0.01379 1.67300 A42 2.00842 -0.00055 0.00000 0.02752 0.02778 2.03621 A43 2.00077 0.00448 0.00000 0.01563 0.01535 2.01612 A44 1.78385 -0.00643 0.00000 -0.02935 -0.02930 1.75456 A45 1.65430 -0.00729 0.00000 -0.03753 -0.03759 1.61671 A46 1.63501 -0.00005 0.00000 -0.02148 -0.02127 1.61374 A47 1.79865 -0.00283 0.00000 -0.01475 -0.01454 1.78411 A48 1.70521 -0.00489 0.00000 -0.01927 -0.01920 1.68602 A49 1.97995 0.00176 0.00000 0.02163 0.02105 2.00099 A50 1.85913 0.00128 0.00000 0.00574 0.00546 1.86458 A51 1.90079 0.00201 0.00000 -0.00901 -0.00918 1.89161 A52 1.48592 -0.00235 0.00000 -0.01883 -0.01831 1.46761 A53 2.27282 0.00331 0.00000 -0.00917 -0.00946 2.26336 A54 2.11648 0.00002 0.00000 0.01483 0.01432 2.13080 A55 1.80040 -0.00192 0.00000 -0.02116 -0.02125 1.77915 A56 1.65700 -0.00390 0.00000 -0.02957 -0.02975 1.62725 A57 1.87018 0.00230 0.00000 0.00492 0.00511 1.87530 A58 1.96068 0.00030 0.00000 0.01575 0.01533 1.97601 A59 0.82655 0.00104 0.00000 0.00863 0.00852 0.83507 A60 0.93786 0.00043 0.00000 0.01056 0.01050 0.94835 A61 1.58846 -0.00139 0.00000 0.00759 0.00746 1.59591 A62 2.50772 0.00028 0.00000 -0.01718 -0.01697 2.49076 A63 1.79645 -0.00016 0.00000 0.02045 0.02033 1.81678 A64 2.15008 0.00048 0.00000 0.03064 0.03068 2.18076 A65 1.62490 -0.00105 0.00000 -0.03505 -0.03472 1.59017 A66 2.14192 0.00054 0.00000 0.00539 0.00518 2.14711 D1 -2.89268 -0.00147 0.00000 -0.02178 -0.02171 -2.91439 D2 0.23458 -0.00153 0.00000 -0.02330 -0.02324 0.21134 D3 -2.19719 0.00026 0.00000 0.02812 0.02817 -2.16901 D4 -2.57196 0.00008 0.00000 0.03262 0.03271 -2.53925 D5 2.17504 0.00454 0.00000 0.05893 0.05912 2.23416 D6 -0.19764 0.00178 0.00000 0.01395 0.01381 -0.18383 D7 0.92885 0.00013 0.00000 0.02629 0.02631 0.95516 D8 0.55407 -0.00005 0.00000 0.03079 0.03085 0.58492 D9 -0.98211 0.00440 0.00000 0.05711 0.05726 -0.92485 D10 2.92839 0.00164 0.00000 0.01212 0.01195 2.94034 D11 2.94352 0.00183 0.00000 0.02417 0.02411 2.96763 D12 1.28210 0.00151 0.00000 0.03954 0.03964 1.32175 D13 -0.18481 0.00172 0.00000 0.02453 0.02445 -0.16035 D14 -2.03799 0.00240 0.00000 -0.01485 -0.01402 -2.05202 D15 1.94739 -0.00200 0.00000 -0.00106 -0.00115 1.94625 D16 2.27510 -0.00231 0.00000 0.00522 0.00535 2.28045 D17 0.05866 -0.00186 0.00000 -0.01682 -0.01670 0.04196 D18 -2.34296 -0.00506 0.00000 -0.04339 -0.04360 -2.38656 D19 -1.17959 -0.00206 0.00000 -0.00059 -0.00069 -1.18028 D20 -0.85189 -0.00236 0.00000 0.00569 0.00581 -0.84607 D21 -3.06833 -0.00191 0.00000 -0.01636 -0.01624 -3.08457 D22 0.81324 -0.00511 0.00000 -0.04293 -0.04314 0.77010 D23 0.39336 -0.00269 0.00000 -0.04777 -0.04768 0.34567 D24 2.47626 -0.00364 0.00000 -0.05261 -0.05252 2.42374 D25 -1.81615 -0.00372 0.00000 -0.05024 -0.05004 -1.86618 D26 -1.65279 -0.00150 0.00000 -0.03710 -0.03709 -1.68987 D27 0.43012 -0.00244 0.00000 -0.04194 -0.04192 0.38820 D28 2.42089 -0.00252 0.00000 -0.03957 -0.03944 2.38145 D29 2.53754 -0.00068 0.00000 -0.02753 -0.02731 2.51023 D30 -1.66274 -0.00163 0.00000 -0.03237 -0.03214 -1.69488 D31 0.32803 -0.00170 0.00000 -0.03001 -0.02966 0.29837 D32 1.56042 0.00323 0.00000 0.03702 0.03671 1.59713 D33 2.03410 -0.00003 0.00000 0.02760 0.02773 2.06183 D34 1.48705 0.00129 0.00000 0.02508 0.02495 1.51200 D35 -2.66553 0.00294 0.00000 0.03189 0.03170 -2.63383 D36 -2.19185 -0.00033 0.00000 0.02247 0.02272 -2.16914 D37 -2.73890 0.00100 0.00000 0.01995 0.01994 -2.71896 D38 -0.57799 0.00077 0.00000 0.01811 0.01800 -0.55999 D39 -0.10431 -0.00249 0.00000 0.00869 0.00902 -0.09530 D40 -0.65136 -0.00117 0.00000 0.00617 0.00624 -0.64512 D41 0.48540 -0.00581 0.00000 -0.01686 -0.01707 0.46833 D42 2.95565 0.00391 0.00000 0.01856 0.01828 2.97393 D43 -1.37486 0.00183 0.00000 0.00681 0.00658 -1.36829 D44 -1.44009 0.00238 0.00000 0.00608 0.00602 -1.43408 D45 2.63499 -0.00569 0.00000 -0.00640 -0.00652 2.62846 D46 -1.17794 0.00403 0.00000 0.02901 0.02882 -1.14912 D47 0.77473 0.00195 0.00000 0.01726 0.01712 0.79185 D48 0.70950 0.00250 0.00000 0.01654 0.01656 0.72606 D49 -1.58956 -0.00688 0.00000 -0.01645 -0.01643 -1.60599 D50 0.88070 0.00284 0.00000 0.01897 0.01891 0.89961 D51 2.83337 0.00076 0.00000 0.00722 0.00721 2.84058 D52 2.76814 0.00131 0.00000 0.00649 0.00665 2.77479 D53 -0.94920 0.00735 0.00000 0.05405 0.05444 -0.89477 D54 3.01427 -0.00234 0.00000 -0.02595 -0.02594 2.98832 D55 1.00714 0.00079 0.00000 -0.00508 -0.00510 1.00204 D56 1.15190 0.00022 0.00000 -0.01278 -0.01262 1.13928 D57 -3.13420 0.00544 0.00000 0.04672 0.04708 -3.08712 D58 0.82927 -0.00426 0.00000 -0.03328 -0.03330 0.79597 D59 -1.17785 -0.00112 0.00000 -0.01241 -0.01247 -1.19032 D60 -1.03310 -0.00169 0.00000 -0.02012 -0.01998 -1.05308 D61 1.08484 0.00664 0.00000 0.05664 0.05695 1.14179 D62 -1.23487 -0.00306 0.00000 -0.02336 -0.02343 -1.25831 D63 3.04119 0.00008 0.00000 -0.00249 -0.00260 3.03859 D64 -3.09724 -0.00049 0.00000 -0.01020 -0.01011 -3.10735 D65 -2.09896 0.00045 0.00000 0.02196 0.02198 -2.07698 D66 -1.66209 0.00134 0.00000 0.03177 0.03201 -1.63009 D67 2.32135 -0.00040 0.00000 0.00315 0.00324 2.32459 D68 -1.17739 -0.00267 0.00000 -0.00852 -0.00852 -1.18591 D69 0.49920 0.00100 0.00000 0.00107 0.00111 0.50031 D70 0.93607 0.00190 0.00000 0.01088 0.01114 0.94721 D71 -1.36368 0.00016 0.00000 -0.01774 -0.01763 -1.38130 D72 1.42077 -0.00211 0.00000 -0.02941 -0.02939 1.39138 D73 0.05435 -0.00063 0.00000 0.00467 0.00468 0.05903 D74 -3.00791 -0.00077 0.00000 0.01620 0.01626 -2.99165 D75 -3.12732 -0.00049 0.00000 -0.01439 -0.01451 3.14136 D76 0.09361 -0.00063 0.00000 -0.00286 -0.00293 0.09068 D77 -2.41394 -0.00748 0.00000 -0.05831 -0.05904 -2.47298 D78 -0.08004 -0.00062 0.00000 0.00667 0.00753 -0.07251 D79 1.93393 -0.00273 0.00000 -0.02036 -0.02016 1.91377 D80 1.53769 -0.00351 0.00000 -0.01636 -0.01662 1.52107 D81 0.76815 -0.00766 0.00000 -0.03907 -0.03969 0.72846 D82 3.10205 -0.00080 0.00000 0.02590 0.02688 3.12894 D83 -1.16716 -0.00291 0.00000 -0.00113 -0.00081 -1.16797 D84 -1.56341 -0.00368 0.00000 0.00288 0.00273 -1.56068 D85 -0.76431 0.00847 0.00000 0.03879 0.03888 -0.72543 D86 3.03707 0.00122 0.00000 0.01169 0.01135 3.04842 D87 1.02260 0.00383 0.00000 0.04116 0.04101 1.06361 D88 1.35682 0.00410 0.00000 0.05105 0.05119 1.40802 D89 2.45689 0.00827 0.00000 0.05025 0.05038 2.50726 D90 -0.02492 0.00102 0.00000 0.02315 0.02286 -0.00207 D91 -2.03939 0.00362 0.00000 0.05263 0.05251 -1.98688 D92 -1.70517 0.00390 0.00000 0.06251 0.06270 -1.64247 D93 0.76972 0.00243 0.00000 0.00689 0.00643 0.77615 D94 -1.19950 0.00152 0.00000 0.01090 0.01051 -1.18899 D95 2.81078 0.00407 0.00000 0.01263 0.01286 2.82364 D96 0.84155 0.00317 0.00000 0.01664 0.01695 0.85850 D97 -0.90424 -0.00315 0.00000 -0.01234 -0.01200 -0.91624 D98 -0.34336 0.00002 0.00000 -0.00144 -0.00134 -0.34470 D99 1.03956 -0.00138 0.00000 -0.00719 -0.00703 1.03253 D100 -2.99097 -0.00406 0.00000 -0.01992 -0.01917 -3.01014 D101 -2.43009 -0.00089 0.00000 -0.00902 -0.00850 -2.43859 D102 -1.04717 -0.00228 0.00000 -0.01478 -0.01420 -1.06137 D103 0.08091 0.00054 0.00000 0.00262 0.00262 0.08354 D104 -1.00280 0.00262 0.00000 0.02333 0.02326 -0.97953 D105 -1.81060 0.00192 0.00000 0.01603 0.01606 -1.79454 D106 -1.80463 0.00358 0.00000 0.02102 0.02127 -1.78336 D107 2.38747 0.00416 0.00000 0.03809 0.03818 2.42565 D108 2.00997 -0.00121 0.00000 -0.01556 -0.01552 1.99445 D109 0.92626 0.00088 0.00000 0.00514 0.00512 0.93138 D110 0.11846 0.00018 0.00000 -0.00216 -0.00208 0.11638 D111 0.12442 0.00184 0.00000 0.00284 0.00313 0.12756 D112 -1.96666 0.00242 0.00000 0.01990 0.02004 -1.94662 D113 2.10055 -0.00299 0.00000 -0.02688 -0.02697 2.07357 D114 1.01684 -0.00091 0.00000 -0.00617 -0.00633 1.01050 D115 0.20904 -0.00161 0.00000 -0.01347 -0.01354 0.19550 D116 0.21500 0.00005 0.00000 -0.00848 -0.00832 0.20668 D117 -1.87608 0.00063 0.00000 0.00859 0.00859 -1.86750 D118 -2.21811 -0.00351 0.00000 -0.04993 -0.05009 -2.26820 D119 2.98136 -0.00142 0.00000 -0.02922 -0.02945 2.95191 D120 2.17356 -0.00212 0.00000 -0.03653 -0.03665 2.13691 D121 2.17953 -0.00047 0.00000 -0.03153 -0.03144 2.14809 D122 0.08844 0.00012 0.00000 -0.01446 -0.01453 0.07391 Item Value Threshold Converged? Maximum Force 0.011238 0.000450 NO RMS Force 0.003423 0.000300 NO Maximum Displacement 0.169942 0.001800 NO RMS Displacement 0.028169 0.001200 NO Predicted change in Energy=-1.222622D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.831560 -0.337529 2.649450 2 6 0 1.899890 1.787503 3.427143 3 8 0 1.238454 0.917760 2.558259 4 8 0 1.703980 2.964868 3.415396 5 8 0 1.616636 -1.206854 1.858115 6 6 0 4.706144 1.440429 1.988833 7 6 0 4.831631 -0.092472 1.659044 8 1 0 3.737452 1.815965 1.706314 9 1 0 5.431833 1.974962 1.391320 10 1 0 4.097388 -0.386966 0.925851 11 1 0 5.818410 -0.271958 1.253155 12 6 0 5.668444 -0.545726 3.894890 13 1 0 6.198490 -1.258107 4.496885 14 6 0 5.812570 0.817798 4.134321 15 1 0 6.494635 1.166679 4.885114 16 6 0 4.784290 -0.952964 2.924876 17 1 0 4.716725 -2.016955 2.768029 18 6 0 4.993468 1.698222 3.473752 19 1 0 5.090489 2.731087 3.765841 20 6 0 2.737749 -0.332250 3.849483 21 1 0 2.578584 -1.143599 4.534309 22 6 0 2.831041 0.973885 4.272646 23 1 0 2.817525 1.255212 5.306935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263899 0.000000 3 O 1.391345 1.396034 0.000000 4 O 3.392458 1.193611 2.267609 0.000000 5 O 1.195043 3.392382 2.268746 4.453764 0.000000 6 C 3.443949 3.172421 3.552788 3.656772 4.070658 7 C 3.168814 3.905840 3.839281 4.713204 3.408470 8 H 3.026461 2.517677 2.788831 2.894123 3.695719 9 H 4.460098 4.080972 4.479269 4.355879 4.989747 10 H 2.847317 3.976653 3.541266 4.812589 2.774069 11 H 4.224798 4.931775 4.908638 5.663997 4.346828 12 C 4.039325 4.456988 4.853163 5.317063 4.582869 13 H 4.830171 5.375690 5.752793 6.261290 5.287638 14 C 4.403188 4.092614 4.839060 4.691191 5.185189 15 H 5.385638 4.860327 5.753577 5.323901 6.212185 16 C 3.028734 4.010261 4.025787 5.007826 3.352083 17 H 3.340466 4.779424 4.555758 5.857839 3.330880 18 C 3.849859 3.095216 3.943016 3.525411 4.738432 19 H 4.613388 3.344396 4.425447 3.412610 5.586989 20 C 1.503757 2.318131 2.340442 3.482541 2.446911 21 H 2.181854 3.205901 3.154349 4.346998 2.844531 22 C 2.313770 1.497962 2.340642 2.443185 3.472803 23 H 3.251335 2.158472 3.187877 2.782233 4.404345 6 7 8 9 10 6 C 0.000000 7 C 1.572989 0.000000 8 H 1.076665 2.200361 0.000000 9 H 1.081375 2.169378 1.730730 0.000000 10 H 2.199974 1.078615 2.364652 2.752473 0.000000 11 H 2.170398 1.081987 2.982475 2.284115 1.755640 12 C 2.916143 2.429959 3.754487 3.560578 3.362828 13 H 3.974861 3.358623 4.826376 4.548080 4.233887 14 C 2.492984 2.813863 3.346291 3.001340 3.832438 15 H 3.414979 3.841688 4.257745 3.740249 4.882250 16 C 2.571111 1.531345 3.201207 3.368064 2.188215 17 H 3.544117 2.224115 4.096033 4.282769 2.536546 18 C 1.534274 2.554592 2.171468 2.145989 3.412149 19 H 2.229636 3.532433 2.628651 2.515271 4.332902 20 C 3.237127 3.039713 3.194903 4.315539 3.224784 21 H 4.205135 3.801083 4.254356 5.267336 3.987508 22 C 2.991568 3.459826 2.848989 4.008530 3.828392 23 H 3.822433 4.379496 3.758348 4.762844 4.850638 11 12 13 14 15 11 H 0.000000 12 C 2.660114 0.000000 13 H 3.411559 1.072769 0.000000 14 C 3.080377 1.391868 2.142374 0.000000 15 H 3.964604 2.143704 2.473461 1.072670 0.000000 16 C 2.080343 1.374227 2.136420 2.378175 3.355697 17 H 2.559994 2.083291 2.400087 3.332184 4.216460 18 C 3.081102 2.380809 3.352426 1.372016 2.127906 19 H 3.982680 3.329893 4.204255 2.077945 2.381547 20 C 4.029271 2.938810 3.640476 3.295188 4.175345 21 H 4.692782 3.211471 3.621910 3.803384 4.560253 22 C 4.426492 3.240799 4.046207 2.988815 3.719436 23 H 5.269791 3.655816 4.289975 3.246021 3.702284 16 17 18 19 20 16 C 0.000000 17 H 1.077610 0.000000 18 C 2.715475 3.791724 0.000000 19 H 3.791202 4.866131 1.077747 0.000000 20 C 2.329916 2.814981 3.058146 3.863471 0.000000 21 H 2.737107 2.907601 3.877163 4.681175 1.073596 22 C 3.056863 3.842500 2.416400 2.906839 1.376139 23 H 3.797158 4.556324 2.879505 3.117618 2.156517 21 22 23 21 H 0.000000 22 C 2.148474 0.000000 23 H 2.531470 1.071952 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.436581 1.214214 -0.178000 2 6 0 -1.722871 -1.031336 -0.150049 3 8 0 -2.271822 0.187760 0.251658 4 8 0 -2.148000 -2.076433 0.239495 5 8 0 -1.542922 2.335995 0.220030 6 6 0 0.961588 -0.612019 1.487667 7 6 0 1.358744 0.895791 1.280131 8 1 0 -0.082954 -0.703867 1.732007 9 1 0 1.512836 -0.992725 2.336524 10 1 0 0.636674 1.548587 1.744763 11 1 0 2.322686 1.059061 1.743654 12 6 0 2.458694 0.358560 -0.818963 13 1 0 3.169147 0.708507 -1.542583 14 6 0 2.350482 -1.001892 -0.545543 15 1 0 3.012369 -1.703059 -1.015533 16 6 0 1.592074 1.225015 -0.197091 17 1 0 1.722948 2.268677 -0.431367 18 6 0 1.319492 -1.440064 0.246602 19 1 0 1.235224 -2.509583 0.349399 20 6 0 -0.449080 0.628057 -1.148849 21 1 0 -0.384869 1.143651 -2.088342 22 6 0 -0.579702 -0.739774 -1.073111 23 1 0 -0.559146 -1.377138 -1.934752 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2296045 0.7960806 0.6249827 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 805.2176731592 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) = -605.568116903 A.U. after 15 cycles Convg = 0.3361D-08 -V/T = 2.0024 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 0.004153006 -0.013953873 -0.010026227 2 6 0.008887561 0.014638745 -0.001848495 3 8 0.014111102 0.000408897 -0.003763891 4 8 -0.003676522 -0.006719533 0.002122966 5 8 -0.002831010 0.005441269 0.006650684 6 6 -0.012046954 -0.014378244 0.006181369 7 6 -0.011002011 0.009688287 0.004494261 8 1 -0.002150615 0.001366562 -0.001096211 9 1 0.002275299 0.002409892 0.003265710 10 1 -0.001526345 -0.001592985 0.001010014 11 1 -0.001001055 -0.000365723 -0.004297563 12 6 -0.000446021 0.002836996 0.004989203 13 1 -0.005090341 -0.000236084 0.004424997 14 6 -0.001553105 -0.005527196 0.003616019 15 1 -0.006657991 -0.000732867 0.006465665 16 6 0.006940587 -0.008590846 -0.005148112 17 1 -0.010494370 0.002475966 -0.000540625 18 6 0.010178154 0.012966444 -0.007517600 19 1 -0.010253256 -0.000383240 -0.001612557 20 6 -0.003572473 0.000058677 0.000130539 21 1 0.017065562 -0.004143188 -0.005693688 22 6 -0.008960240 0.002216080 0.000716451 23 1 0.017651038 0.002115963 -0.002522907 ------------------------------------------------------------------- Cartesian Forces: Max 0.017651038 RMS 0.006938589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009666574 RMS 0.002724115 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03963 -0.00088 0.00046 0.00242 0.00419 Eigenvalues --- 0.00489 0.00599 0.00824 0.01208 0.01395 Eigenvalues --- 0.01482 0.01526 0.01720 0.02075 0.02305 Eigenvalues --- 0.02354 0.02791 0.03052 0.03212 0.03319 Eigenvalues --- 0.03468 0.03852 0.04067 0.04275 0.04694 Eigenvalues --- 0.05601 0.06363 0.06606 0.06941 0.07235 Eigenvalues --- 0.07422 0.08834 0.09126 0.10361 0.13042 Eigenvalues --- 0.14385 0.14593 0.15155 0.16656 0.17770 Eigenvalues --- 0.18892 0.20053 0.21384 0.23049 0.24303 Eigenvalues --- 0.25752 0.29866 0.30215 0.30971 0.31796 Eigenvalues --- 0.32153 0.33242 0.39935 0.40209 0.40233 Eigenvalues --- 0.40490 0.40835 0.43060 0.47142 0.51340 Eigenvalues --- 0.52930 0.57571 0.65993 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R29 R24 1 0.43769 0.38796 0.29766 0.27381 0.24946 R28 D89 D77 D5 D118 1 0.23025 0.12985 -0.12808 0.11698 -0.11530 RFO step: Lambda0=5.906081787D-05 Lambda=-2.71951964D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.320 Iteration 1 RMS(Cart)= 0.02876699 RMS(Int)= 0.00044431 Iteration 2 RMS(Cart)= 0.00048925 RMS(Int)= 0.00021240 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00021240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62926 0.00045 0.00000 -0.00282 -0.00267 2.62660 R2 2.25830 -0.00785 0.00000 0.00197 0.00197 2.26027 R3 2.84169 -0.00139 0.00000 0.00250 0.00249 2.84418 R4 2.63812 0.00001 0.00000 0.00577 0.00589 2.64401 R5 2.25560 -0.00455 0.00000 0.00654 0.00697 2.26257 R6 4.75772 -0.00535 0.00000 -0.01652 -0.01614 4.74158 R7 2.83074 -0.00155 0.00000 -0.00640 -0.00637 2.82436 R8 5.46910 -0.00242 0.00000 0.06194 0.06155 5.53065 R9 2.97252 -0.00168 0.00000 -0.01049 -0.01104 2.96148 R10 2.03460 -0.00163 0.00000 -0.00230 -0.00258 2.03202 R11 2.04350 0.00091 0.00000 0.00155 0.00155 2.04505 R12 2.89936 0.00111 0.00000 -0.00652 -0.00655 2.89281 R13 2.03829 0.00079 0.00000 0.00048 0.00048 2.03876 R14 2.04466 0.00076 0.00000 0.00158 0.00158 2.04623 R15 2.89382 0.00119 0.00000 -0.00364 -0.00407 2.88975 R16 5.38381 -0.00235 0.00000 -0.00828 -0.00812 5.37569 R17 2.02724 0.00012 0.00000 0.00012 0.00012 2.02736 R18 2.63025 0.00232 0.00000 0.00736 0.00776 2.63801 R19 2.59691 0.00502 0.00000 -0.00027 -0.00016 2.59675 R20 2.02705 0.00005 0.00000 -0.00017 -0.00017 2.02688 R21 2.59273 0.00512 0.00000 -0.00504 -0.00478 2.58796 R22 2.03639 0.00131 0.00000 0.00003 -0.00022 2.03617 R23 4.40290 -0.00635 0.00000 -0.11929 -0.11932 4.28358 R24 5.17238 -0.00967 0.00000 -0.16199 -0.16185 5.01053 R25 5.31954 -0.00600 0.00000 -0.13361 -0.13342 5.18613 R26 2.03665 0.00084 0.00000 -0.00094 -0.00085 2.03579 R27 4.56633 -0.00442 0.00000 0.05837 0.05804 4.62437 R28 5.44148 -0.00658 0.00000 0.04164 0.04167 5.48315 R29 5.49313 -0.00478 0.00000 0.05100 0.05097 5.54410 R30 2.02880 0.00119 0.00000 -0.00087 -0.00107 2.02773 R31 2.60053 0.00499 0.00000 -0.00006 -0.00009 2.60044 R32 2.02570 0.00059 0.00000 -0.00215 -0.00216 2.02353 A1 2.13677 0.00010 0.00000 0.00180 0.00187 2.13865 A2 1.88181 -0.00429 0.00000 -0.00325 -0.00343 1.87838 A3 2.26447 0.00418 0.00000 0.00132 0.00140 2.26587 A4 2.13015 0.00030 0.00000 -0.00141 -0.00106 2.12909 A5 1.49818 -0.00479 0.00000 -0.05197 -0.05186 1.44632 A6 1.88329 -0.00450 0.00000 -0.00502 -0.00522 1.87807 A7 2.26965 0.00420 0.00000 0.00642 0.00626 2.27591 A8 1.89581 0.00676 0.00000 0.00773 0.00766 1.90347 A9 1.93549 -0.00121 0.00000 0.00063 0.00033 1.93582 A10 1.88844 0.00059 0.00000 0.00407 0.00400 1.89244 A11 1.93020 0.00165 0.00000 0.00638 0.00667 1.93687 A12 1.86124 -0.00043 0.00000 -0.00116 -0.00094 1.86030 A13 1.94319 0.00093 0.00000 -0.00315 -0.00323 1.93996 A14 1.90291 -0.00165 0.00000 -0.00704 -0.00712 1.89579 A15 1.93294 0.00064 0.00000 0.00380 0.00382 1.93676 A16 1.88921 -0.00105 0.00000 0.00091 0.00095 1.89016 A17 1.95177 0.00162 0.00000 0.00161 0.00149 1.95326 A18 1.89709 -0.00042 0.00000 -0.00308 -0.00310 1.89399 A19 1.96864 -0.00085 0.00000 -0.00662 -0.00652 1.96212 A20 1.81839 -0.00008 0.00000 0.00343 0.00339 1.82178 A21 2.06392 -0.00175 0.00000 0.00792 0.00781 2.07173 A22 2.23403 -0.00101 0.00000 0.01078 0.01080 2.24483 A23 0.87870 0.00021 0.00000 -0.00351 -0.00351 0.87519 A24 1.51756 -0.00155 0.00000 0.00774 0.00766 1.52522 A25 2.09768 0.00057 0.00000 -0.00138 -0.00128 2.09640 A26 2.11438 -0.00016 0.00000 -0.00197 -0.00187 2.11250 A27 2.06957 -0.00043 0.00000 0.00266 0.00238 2.07195 A28 2.10002 0.00016 0.00000 -0.00025 -0.00023 2.09980 A29 2.07601 0.00051 0.00000 0.00105 0.00090 2.07691 A30 2.10353 -0.00068 0.00000 -0.00176 -0.00171 2.10182 A31 1.97911 0.00355 0.00000 0.01398 0.01371 1.99282 A32 2.02244 -0.00107 0.00000 -0.00465 -0.00514 2.01730 A33 1.77776 -0.00228 0.00000 -0.00096 -0.00075 1.77701 A34 2.15328 -0.00090 0.00000 0.01080 0.01116 2.16444 A35 2.02158 0.00310 0.00000 0.01098 0.01125 2.03283 A36 1.77835 -0.00480 0.00000 -0.01228 -0.01241 1.76594 A37 1.69518 -0.00582 0.00000 -0.01179 -0.01193 1.68325 A38 1.53708 -0.00050 0.00000 -0.02718 -0.02713 1.50995 A39 2.06003 0.00219 0.00000 0.01848 0.01744 2.07747 A40 2.02660 -0.00128 0.00000 0.00051 -0.00022 2.02638 A41 1.67300 -0.00109 0.00000 -0.01708 -0.01693 1.65607 A42 2.03621 -0.00026 0.00000 -0.01824 -0.01823 2.01797 A43 2.01612 0.00340 0.00000 0.01901 0.01871 2.03483 A44 1.75456 -0.00517 0.00000 -0.04218 -0.04190 1.71266 A45 1.61671 -0.00592 0.00000 -0.04756 -0.04729 1.56943 A46 1.61374 -0.00023 0.00000 0.00766 0.00791 1.62165 A47 1.78411 -0.00230 0.00000 -0.02203 -0.02207 1.76204 A48 1.68602 -0.00377 0.00000 -0.02294 -0.02289 1.66313 A49 2.00099 0.00153 0.00000 0.01166 0.01156 2.01255 A50 1.86458 0.00093 0.00000 0.00006 0.00012 1.86470 A51 1.89161 0.00149 0.00000 0.03173 0.03174 1.92335 A52 1.46761 -0.00216 0.00000 -0.03993 -0.03979 1.42782 A53 2.26336 0.00249 0.00000 0.04257 0.04277 2.30613 A54 2.13080 0.00018 0.00000 0.00389 0.00374 2.13454 A55 1.77915 -0.00161 0.00000 -0.00889 -0.00895 1.77021 A56 1.62725 -0.00308 0.00000 -0.01210 -0.01230 1.61495 A57 1.87530 0.00151 0.00000 0.00527 0.00525 1.88054 A58 1.97601 0.00066 0.00000 0.01666 0.01638 1.99240 A59 0.83507 0.00076 0.00000 -0.00464 -0.00479 0.83028 A60 0.94835 0.00027 0.00000 -0.01022 -0.01047 0.93788 A61 1.59591 -0.00109 0.00000 -0.02208 -0.02191 1.57400 A62 2.49076 -0.00007 0.00000 -0.00032 -0.00057 2.49019 A63 1.81678 -0.00021 0.00000 -0.02588 -0.02590 1.79088 A64 2.18076 0.00032 0.00000 -0.02963 -0.02971 2.15105 A65 1.59017 -0.00107 0.00000 0.00318 0.00346 1.59364 A66 2.14711 0.00054 0.00000 0.01028 0.00962 2.15672 D1 -2.91439 -0.00154 0.00000 -0.01544 -0.01547 -2.92985 D2 0.21134 -0.00168 0.00000 -0.02302 -0.02308 0.18826 D3 -2.16901 0.00051 0.00000 -0.01639 -0.01627 -2.18528 D4 -2.53925 0.00029 0.00000 -0.02684 -0.02701 -2.56626 D5 2.23416 0.00425 0.00000 0.02660 0.02672 2.26088 D6 -0.18383 0.00152 0.00000 0.00942 0.00949 -0.17434 D7 0.95516 0.00030 0.00000 -0.02470 -0.02462 0.93054 D8 0.58492 0.00008 0.00000 -0.03515 -0.03537 0.54955 D9 -0.92485 0.00404 0.00000 0.01828 0.01837 -0.90649 D10 2.94034 0.00131 0.00000 0.00111 0.00113 2.94147 D11 2.96763 0.00181 0.00000 0.02686 0.02698 2.99461 D12 1.32175 0.00193 0.00000 0.01460 0.01473 1.33648 D13 -0.16035 0.00182 0.00000 0.02756 0.02756 -0.13280 D14 -2.05202 0.00188 0.00000 0.00700 0.00689 -2.04513 D15 1.94625 -0.00198 0.00000 -0.05270 -0.05260 1.89365 D16 2.28045 -0.00213 0.00000 -0.05855 -0.05849 2.22196 D17 0.04196 -0.00160 0.00000 -0.02238 -0.02226 0.01970 D18 -2.38656 -0.00458 0.00000 -0.05904 -0.05898 -2.44554 D19 -1.18028 -0.00193 0.00000 -0.05183 -0.05186 -1.23214 D20 -0.84607 -0.00208 0.00000 -0.05768 -0.05776 -0.90383 D21 -3.08457 -0.00155 0.00000 -0.02151 -0.02153 -3.10610 D22 0.77010 -0.00452 0.00000 -0.05818 -0.05825 0.71185 D23 0.34567 -0.00216 0.00000 0.00719 0.00720 0.35287 D24 2.42374 -0.00295 0.00000 0.00621 0.00624 2.42999 D25 -1.86618 -0.00279 0.00000 0.01175 0.01171 -1.85448 D26 -1.68987 -0.00132 0.00000 0.00582 0.00578 -1.68409 D27 0.38820 -0.00211 0.00000 0.00485 0.00483 0.39302 D28 2.38145 -0.00195 0.00000 0.01039 0.01029 2.39174 D29 2.51023 -0.00064 0.00000 0.00814 0.00806 2.51829 D30 -1.69488 -0.00143 0.00000 0.00717 0.00710 -1.68778 D31 0.29837 -0.00127 0.00000 0.01271 0.01257 0.31094 D32 1.59713 0.00221 0.00000 -0.01988 -0.01975 1.57739 D33 2.06183 0.00031 0.00000 -0.02573 -0.02591 2.03592 D34 1.51200 0.00099 0.00000 -0.01656 -0.01646 1.49554 D35 -2.63383 0.00202 0.00000 -0.01535 -0.01534 -2.64917 D36 -2.16914 0.00012 0.00000 -0.02120 -0.02150 -2.19064 D37 -2.71896 0.00080 0.00000 -0.01202 -0.01205 -2.73102 D38 -0.55999 0.00028 0.00000 -0.02632 -0.02628 -0.58627 D39 -0.09530 -0.00162 0.00000 -0.03216 -0.03244 -0.12774 D40 -0.64512 -0.00094 0.00000 -0.02299 -0.02299 -0.66812 D41 0.46833 -0.00478 0.00000 -0.04229 -0.04255 0.42578 D42 2.97393 0.00313 0.00000 0.02353 0.02349 2.99742 D43 -1.36829 0.00131 0.00000 0.01192 0.01197 -1.35632 D44 -1.43408 0.00178 0.00000 0.02163 0.02145 -1.41263 D45 2.62846 -0.00447 0.00000 -0.03912 -0.03963 2.58884 D46 -1.14912 0.00343 0.00000 0.02670 0.02641 -1.12271 D47 0.79185 0.00161 0.00000 0.01509 0.01489 0.80674 D48 0.72606 0.00208 0.00000 0.02480 0.02437 0.75043 D49 -1.60599 -0.00547 0.00000 -0.04675 -0.04702 -1.65301 D50 0.89961 0.00244 0.00000 0.01907 0.01902 0.91863 D51 2.84058 0.00062 0.00000 0.00746 0.00750 2.84808 D52 2.77479 0.00109 0.00000 0.01717 0.01698 2.79176 D53 -0.89477 0.00608 0.00000 0.01877 0.01881 -0.87596 D54 2.98832 -0.00189 0.00000 -0.01015 -0.01017 2.97816 D55 1.00204 0.00066 0.00000 0.00928 0.00914 1.01117 D56 1.13928 0.00030 0.00000 0.02380 0.02391 1.16319 D57 -3.08712 0.00459 0.00000 0.01763 0.01766 -3.06946 D58 0.79597 -0.00338 0.00000 -0.01129 -0.01131 0.78466 D59 -1.19032 -0.00083 0.00000 0.00814 0.00799 -1.18233 D60 -1.05308 -0.00119 0.00000 0.02266 0.02277 -1.03031 D61 1.14179 0.00558 0.00000 0.02259 0.02261 1.16440 D62 -1.25831 -0.00240 0.00000 -0.00633 -0.00636 -1.26467 D63 3.03859 0.00015 0.00000 0.01310 0.01294 3.05154 D64 -3.10735 -0.00020 0.00000 0.02762 0.02772 -3.07964 D65 -2.07698 0.00054 0.00000 -0.00150 -0.00183 -2.07881 D66 -1.63009 0.00133 0.00000 -0.00126 -0.00145 -1.63154 D67 2.32459 0.00000 0.00000 0.01203 0.01179 2.33637 D68 -1.18591 -0.00219 0.00000 -0.03146 -0.03150 -1.21741 D69 0.50031 0.00085 0.00000 0.01146 0.01139 0.51170 D70 0.94721 0.00164 0.00000 0.01170 0.01177 0.95898 D71 -1.38130 0.00031 0.00000 0.02499 0.02501 -1.35630 D72 1.39138 -0.00188 0.00000 -0.01850 -0.01829 1.37310 D73 0.05903 -0.00056 0.00000 -0.00922 -0.00928 0.04975 D74 -2.99165 -0.00027 0.00000 0.00292 0.00297 -2.98868 D75 3.14136 -0.00083 0.00000 -0.02246 -0.02258 3.11878 D76 0.09068 -0.00054 0.00000 -0.01032 -0.01033 0.08035 D77 -2.47298 -0.00641 0.00000 -0.03586 -0.03584 -2.50882 D78 -0.07251 -0.00030 0.00000 -0.01389 -0.01384 -0.08635 D79 1.91377 -0.00256 0.00000 -0.03342 -0.03333 1.88043 D80 1.52107 -0.00326 0.00000 -0.04856 -0.04874 1.47233 D81 0.72846 -0.00617 0.00000 -0.02251 -0.02243 0.70603 D82 3.12894 -0.00005 0.00000 -0.00054 -0.00043 3.12851 D83 -1.16797 -0.00231 0.00000 -0.02007 -0.01993 -1.18790 D84 -1.56068 -0.00302 0.00000 -0.03521 -0.03533 -1.59600 D85 -0.72543 0.00677 0.00000 0.04638 0.04663 -0.67880 D86 3.04842 0.00058 0.00000 -0.01247 -0.01299 3.03543 D87 1.06361 0.00313 0.00000 0.00728 0.00700 1.07061 D88 1.40802 0.00342 0.00000 0.00042 0.00043 1.40845 D89 2.50726 0.00702 0.00000 0.05847 0.05881 2.56608 D90 -0.00207 0.00082 0.00000 -0.00038 -0.00081 -0.00287 D91 -1.98688 0.00337 0.00000 0.01937 0.01918 -1.96770 D92 -1.64247 0.00366 0.00000 0.01251 0.01261 -1.62986 D93 0.77615 0.00154 0.00000 -0.01394 -0.01434 0.76182 D94 -1.18899 0.00098 0.00000 -0.01593 -0.01590 -1.20489 D95 2.82364 0.00292 0.00000 -0.00343 -0.00409 2.81955 D96 0.85850 0.00236 0.00000 -0.00542 -0.00565 0.85285 D97 -0.91624 -0.00207 0.00000 -0.00967 -0.00966 -0.92590 D98 -0.34470 -0.00006 0.00000 -0.00744 -0.00738 -0.35208 D99 1.03253 -0.00107 0.00000 -0.01559 -0.01520 1.01732 D100 -3.01014 -0.00288 0.00000 -0.01473 -0.01501 -3.02515 D101 -2.43859 -0.00088 0.00000 -0.01250 -0.01273 -2.45133 D102 -1.06137 -0.00189 0.00000 -0.02065 -0.02055 -1.08192 D103 0.08354 0.00037 0.00000 0.00781 0.00778 0.09132 D104 -0.97953 0.00219 0.00000 0.01961 0.01977 -0.95976 D105 -1.79454 0.00170 0.00000 0.02635 0.02634 -1.76820 D106 -1.78336 0.00306 0.00000 0.03566 0.03546 -1.74790 D107 2.42565 0.00384 0.00000 0.05189 0.05200 2.47765 D108 1.99445 -0.00117 0.00000 -0.00339 -0.00347 1.99098 D109 0.93138 0.00065 0.00000 0.00841 0.00852 0.93990 D110 0.11638 0.00016 0.00000 0.01515 0.01508 0.13146 D111 0.12756 0.00151 0.00000 0.02447 0.02420 0.15176 D112 -1.94662 0.00230 0.00000 0.04069 0.04075 -1.90587 D113 2.07357 -0.00248 0.00000 0.00385 0.00408 2.07765 D114 1.01050 -0.00067 0.00000 0.01565 0.01607 1.02657 D115 0.19550 -0.00115 0.00000 0.02239 0.02263 0.21814 D116 0.20668 0.00020 0.00000 0.03170 0.03175 0.23843 D117 -1.86750 0.00099 0.00000 0.04793 0.04830 -1.81920 D118 -2.26820 -0.00334 0.00000 -0.01474 -0.01479 -2.28299 D119 2.95191 -0.00152 0.00000 -0.00294 -0.00280 2.94912 D120 2.13691 -0.00201 0.00000 0.00380 0.00377 2.14068 D121 2.14809 -0.00065 0.00000 0.01311 0.01289 2.16097 D122 0.07391 0.00013 0.00000 0.02934 0.02943 0.10334 Item Value Threshold Converged? Maximum Force 0.009667 0.000450 NO RMS Force 0.002724 0.000300 NO Maximum Displacement 0.165606 0.001800 NO RMS Displacement 0.028807 0.001200 NO Predicted change in Energy=-8.522899D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.892229 -0.331179 2.622220 2 6 0 1.908553 1.784814 3.448085 3 8 0 1.293507 0.920229 2.536035 4 8 0 1.675348 2.959059 3.465219 5 8 0 1.704271 -1.191349 1.812656 6 6 0 4.695438 1.434342 1.980461 7 6 0 4.801259 -0.096737 1.663362 8 1 0 3.724747 1.814690 1.717101 9 1 0 5.411590 1.961702 1.363891 10 1 0 4.054004 -0.394658 0.944469 11 1 0 5.779946 -0.289843 1.242197 12 6 0 5.636970 -0.541475 3.911014 13 1 0 6.137303 -1.255561 4.536089 14 6 0 5.801794 0.825861 4.138997 15 1 0 6.463818 1.170241 4.909424 16 6 0 4.760040 -0.946852 2.933808 17 1 0 4.670168 -2.009499 2.779860 18 6 0 5.017570 1.712943 3.450830 19 1 0 5.105051 2.750124 3.728618 20 6 0 2.776011 -0.330555 3.840492 21 1 0 2.637262 -1.158896 4.508320 22 6 0 2.840499 0.969984 4.285537 23 1 0 2.850014 1.241607 5.321277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.271507 0.000000 3 O 1.389935 1.399151 0.000000 4 O 3.403432 1.197301 2.272886 0.000000 5 O 1.196083 3.402045 2.269530 4.467403 0.000000 6 C 3.374449 3.169145 3.485128 3.694620 3.983653 7 C 3.071942 3.884999 3.755010 4.728202 3.288129 8 H 2.963464 2.509135 2.716918 2.926693 3.623220 9 H 4.384815 4.080003 4.406495 4.401114 4.887467 10 H 2.737180 3.952361 3.447079 4.822821 2.628632 11 H 4.125593 4.915061 4.823529 5.687259 4.212987 12 C 3.965892 4.418938 4.784644 5.305367 4.504615 13 H 4.747424 5.320711 5.674208 6.230476 5.203170 14 C 4.350179 4.068695 4.785713 4.693833 5.125495 15 H 5.327756 4.823240 5.694523 5.311783 6.149826 16 C 2.949658 3.982142 3.957406 5.005383 3.264120 17 H 3.249393 4.740238 4.477120 5.841681 3.225120 18 C 3.825283 3.109849 3.915851 3.566996 4.700689 19 H 4.587022 3.350839 4.393022 3.446142 5.547200 20 C 1.505077 2.319753 2.337496 3.489104 2.449839 21 H 2.190333 3.212560 3.165177 4.355559 2.852740 22 C 2.314922 1.494589 2.335897 2.446817 3.475272 23 H 3.267402 2.165704 3.206801 2.788267 4.420682 6 7 8 9 10 6 C 0.000000 7 C 1.567147 0.000000 8 H 1.075298 2.194383 0.000000 9 H 1.082192 2.167800 1.729685 0.000000 10 H 2.197717 1.078868 2.363597 2.751616 0.000000 11 H 2.166565 1.082820 2.979671 2.284721 1.754567 12 C 2.918453 2.438881 3.744511 3.578341 3.365669 13 H 3.980677 3.373492 4.815969 4.576055 4.240404 14 C 2.500710 2.825071 3.340283 3.023840 3.840502 15 H 3.431579 3.860861 4.255437 3.782115 4.896630 16 C 2.565760 1.529191 3.190348 3.368804 2.181943 17 H 3.535494 2.218651 4.080160 4.280784 2.521117 18 C 1.530808 2.552797 2.165077 2.138329 3.413545 19 H 2.226009 3.530182 2.612752 2.511476 4.329647 20 C 3.202933 2.982649 3.164011 4.281854 3.166122 21 H 4.165459 3.728920 4.220870 5.227089 3.910531 22 C 2.994963 3.443584 2.844694 4.016221 3.807569 23 H 3.821491 4.356474 3.752822 4.768765 4.825289 11 12 13 14 15 11 H 0.000000 12 C 2.684464 0.000000 13 H 3.451093 1.072834 0.000000 14 C 3.104307 1.395977 2.145359 0.000000 15 H 4.006005 2.147201 2.475986 1.072581 0.000000 16 C 2.081686 1.374143 2.135289 2.383326 3.359762 17 H 2.559928 2.090289 2.409408 3.341721 4.226460 18 C 3.077406 2.382818 3.353149 1.369487 2.124536 19 H 3.984868 3.339286 4.214626 2.087259 2.395116 20 C 3.971954 2.869590 3.554965 3.252963 4.122490 21 H 4.615114 3.120294 3.501486 3.753655 4.497588 22 C 4.414684 3.200785 3.985567 2.968420 3.682089 23 H 5.250594 3.596575 4.202219 3.206812 3.637897 16 17 18 19 20 16 C 0.000000 17 H 1.077496 0.000000 18 C 2.721790 3.798350 0.000000 19 H 3.797155 4.872708 1.077295 0.000000 20 C 2.266775 2.744380 3.058154 3.863616 0.000000 21 H 2.651460 2.800679 3.877062 4.688109 1.073031 22 C 3.030853 3.806846 2.447113 2.933812 1.376091 23 H 3.759995 4.510150 2.901556 3.146010 2.160994 21 22 23 21 H 0.000000 22 C 2.150133 0.000000 23 H 2.543341 1.070807 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.366823 1.233058 -0.187746 2 6 0 -1.739178 -1.007509 -0.156813 3 8 0 -2.227918 0.236596 0.256661 4 8 0 -2.219238 -2.036042 0.224227 5 8 0 -1.432425 2.361477 0.203382 6 6 0 0.920933 -0.574925 1.510570 7 6 0 1.328807 0.915769 1.250911 8 1 0 -0.128084 -0.652566 1.733730 9 1 0 1.450013 -0.926748 2.386603 10 1 0 0.605136 1.593686 1.675980 11 1 0 2.286251 1.093669 1.724357 12 6 0 2.430768 0.289316 -0.832687 13 1 0 3.125845 0.603727 -1.586999 14 6 0 2.313950 -1.063335 -0.507972 15 1 0 2.949083 -1.789393 -0.976882 16 6 0 1.582154 1.188055 -0.232363 17 1 0 1.712104 2.223732 -0.499726 18 6 0 1.299872 -1.461744 0.321733 19 1 0 1.183746 -2.522997 0.466029 20 6 0 -0.403051 0.603427 -1.157264 21 1 0 -0.300965 1.110621 -2.097331 22 6 0 -0.584323 -0.758015 -1.072159 23 1 0 -0.545146 -1.414553 -1.917175 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2271182 0.8122973 0.6353142 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 808.3551116247 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) = -605.576285805 A.U. after 15 cycles Convg = 0.3935D-08 -V/T = 2.0024 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 0.003049693 -0.012096353 -0.008477136 2 6 0.007454464 0.017550688 -0.001083489 3 8 0.012710725 0.001453682 -0.003877796 4 8 -0.002050528 -0.013667684 0.001481909 5 8 -0.002757575 0.006257013 0.007929384 6 6 -0.009633959 -0.011491637 0.006088532 7 6 -0.007754274 0.007921161 0.003216872 8 1 -0.002840069 0.001837840 -0.001535587 9 1 0.001912421 0.001862919 0.002601720 10 1 -0.000849111 -0.001129154 0.001136597 11 1 -0.001111220 -0.000343970 -0.003732804 12 6 0.001548054 0.004737390 0.003851630 13 1 -0.004588759 0.000101365 0.003933121 14 6 -0.001426764 -0.006767709 0.002453212 15 1 -0.006021751 -0.000708045 0.005522301 16 6 0.005115832 -0.007165406 -0.003966737 17 1 -0.009120891 0.002474379 0.000251039 18 6 0.007719792 0.009967372 -0.006203254 19 1 -0.008628702 -0.000900274 -0.000835734 20 6 -0.004488594 -0.001565729 -0.000190385 21 1 0.014979879 -0.003235070 -0.005537621 22 6 -0.009216916 0.002681026 -0.000315902 23 1 0.015998254 0.002226198 -0.002709871 ------------------------------------------------------------------- Cartesian Forces: Max 0.017550688 RMS 0.006389783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009823459 RMS 0.002387398 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03946 0.00032 0.00062 0.00209 0.00395 Eigenvalues --- 0.00434 0.00683 0.00799 0.01206 0.01446 Eigenvalues --- 0.01482 0.01567 0.01707 0.02062 0.02315 Eigenvalues --- 0.02353 0.02784 0.03077 0.03207 0.03316 Eigenvalues --- 0.03447 0.03872 0.04081 0.04270 0.04655 Eigenvalues --- 0.05613 0.06345 0.06582 0.06918 0.07203 Eigenvalues --- 0.07381 0.08777 0.09097 0.10335 0.13001 Eigenvalues --- 0.14369 0.14521 0.15123 0.16640 0.17718 Eigenvalues --- 0.18818 0.19961 0.21363 0.22962 0.24264 Eigenvalues --- 0.25692 0.29832 0.30175 0.30933 0.31769 Eigenvalues --- 0.32111 0.33219 0.39935 0.40200 0.40232 Eigenvalues --- 0.40490 0.40836 0.42970 0.47055 0.51288 Eigenvalues --- 0.52982 0.57530 0.66061 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R29 R24 1 0.44507 0.38550 0.30344 0.27303 0.25873 R28 D89 D77 D5 D118 1 0.23116 0.12721 -0.12616 0.11565 -0.11429 RFO step: Lambda0=1.107666128D-04 Lambda=-2.25942440D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.650 Iteration 1 RMS(Cart)= 0.03545745 RMS(Int)= 0.00087028 Iteration 2 RMS(Cart)= 0.00081841 RMS(Int)= 0.00040712 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00040712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62660 0.00005 0.00000 -0.00262 -0.00254 2.62405 R2 2.26027 -0.00943 0.00000 -0.01101 -0.01101 2.24926 R3 2.84418 -0.00198 0.00000 -0.01080 -0.01066 2.83352 R4 2.64401 -0.00070 0.00000 -0.00130 -0.00139 2.64262 R5 2.26257 -0.00982 0.00000 -0.01844 -0.01841 2.24416 R6 4.74158 -0.00353 0.00000 -0.06699 -0.06598 4.67560 R7 2.82436 -0.00227 0.00000 -0.02042 -0.02046 2.80391 R8 5.53065 -0.00395 0.00000 -0.04260 -0.04296 5.48768 R9 2.96148 -0.00164 0.00000 -0.01304 -0.01336 2.94812 R10 2.03202 -0.00072 0.00000 0.00285 0.00295 2.03497 R11 2.04505 0.00069 0.00000 0.00254 0.00254 2.04758 R12 2.89281 0.00077 0.00000 -0.00899 -0.00925 2.88355 R13 2.03876 0.00014 0.00000 -0.00051 -0.00051 2.03825 R14 2.04623 0.00051 0.00000 0.00236 0.00236 2.04859 R15 2.88975 0.00118 0.00000 -0.00556 -0.00594 2.88381 R16 5.37569 -0.00171 0.00000 0.00125 0.00116 5.37686 R17 2.02736 0.00008 0.00000 0.00008 0.00008 2.02745 R18 2.63801 -0.00038 0.00000 0.00411 0.00444 2.64245 R19 2.59675 0.00473 0.00000 -0.00320 -0.00292 2.59383 R20 2.02688 0.00002 0.00000 0.00015 0.00015 2.02703 R21 2.58796 0.00460 0.00000 -0.00222 -0.00218 2.58577 R22 2.03617 0.00097 0.00000 -0.00218 -0.00210 2.03407 R23 4.28358 -0.00480 0.00000 -0.03698 -0.03713 4.24645 R24 5.01053 -0.00810 0.00000 -0.12284 -0.12303 4.88750 R25 5.18613 -0.00512 0.00000 -0.07956 -0.07936 5.10677 R26 2.03579 0.00068 0.00000 -0.00189 -0.00176 2.03403 R27 4.62437 -0.00381 0.00000 -0.05086 -0.05111 4.57327 R28 5.48315 -0.00592 0.00000 -0.12539 -0.12566 5.35749 R29 5.54410 -0.00445 0.00000 -0.07927 -0.07925 5.46486 R30 2.02773 0.00041 0.00000 -0.00632 -0.00613 2.02160 R31 2.60044 0.00372 0.00000 -0.00113 -0.00114 2.59929 R32 2.02353 0.00039 0.00000 -0.00214 -0.00187 2.02166 A1 2.13865 -0.00029 0.00000 -0.00349 -0.00329 2.13536 A2 1.87838 -0.00301 0.00000 -0.00501 -0.00542 1.87296 A3 2.26587 0.00330 0.00000 0.00837 0.00857 2.27444 A4 2.12909 0.00013 0.00000 -0.00299 -0.00291 2.12619 A5 1.44632 -0.00399 0.00000 -0.04659 -0.04657 1.39975 A6 1.87807 -0.00353 0.00000 -0.00762 -0.00771 1.87037 A7 2.27591 0.00341 0.00000 0.01067 0.01067 2.28658 A8 1.90347 0.00511 0.00000 0.01336 0.01245 1.91593 A9 1.93582 -0.00091 0.00000 0.00118 0.00120 1.93702 A10 1.89244 0.00036 0.00000 0.00312 0.00307 1.89551 A11 1.93687 0.00140 0.00000 0.01067 0.01039 1.94726 A12 1.86030 -0.00016 0.00000 -0.00784 -0.00781 1.85249 A13 1.93996 0.00054 0.00000 0.00543 0.00544 1.94540 A14 1.89579 -0.00133 0.00000 -0.01380 -0.01365 1.88214 A15 1.93676 0.00055 0.00000 0.00393 0.00414 1.94090 A16 1.89016 -0.00065 0.00000 0.00212 0.00202 1.89218 A17 1.95326 0.00093 0.00000 0.00562 0.00539 1.95865 A18 1.89399 -0.00051 0.00000 -0.00925 -0.00928 1.88471 A19 1.96212 -0.00063 0.00000 -0.00743 -0.00749 1.95463 A20 1.82178 0.00022 0.00000 0.00478 0.00492 1.82671 A21 2.07173 -0.00167 0.00000 -0.02926 -0.02946 2.04227 A22 2.24483 -0.00152 0.00000 -0.02490 -0.02479 2.22003 A23 0.87519 -0.00096 0.00000 -0.00108 -0.00111 0.87408 A24 1.52522 -0.00123 0.00000 -0.02481 -0.02474 1.50047 A25 2.09640 0.00031 0.00000 -0.00143 -0.00154 2.09486 A26 2.11250 -0.00006 0.00000 -0.00321 -0.00328 2.10922 A27 2.07195 -0.00029 0.00000 0.00237 0.00197 2.07393 A28 2.09980 -0.00016 0.00000 -0.00402 -0.00390 2.09590 A29 2.07691 0.00064 0.00000 0.00644 0.00577 2.08268 A30 2.10182 -0.00052 0.00000 -0.00491 -0.00473 2.09709 A31 1.99282 0.00256 0.00000 0.02868 0.02772 2.02055 A32 2.01730 -0.00084 0.00000 0.00343 0.00201 2.01931 A33 1.77701 -0.00144 0.00000 -0.00755 -0.00731 1.76970 A34 2.16444 -0.00038 0.00000 0.00550 0.00556 2.17000 A35 2.03283 0.00263 0.00000 0.02917 0.02754 2.06037 A36 1.76594 -0.00393 0.00000 -0.05179 -0.05139 1.71455 A37 1.68325 -0.00460 0.00000 -0.05766 -0.05714 1.62611 A38 1.50995 -0.00074 0.00000 -0.03130 -0.03046 1.47949 A39 2.07747 0.00139 0.00000 0.01972 0.01883 2.09630 A40 2.02638 -0.00109 0.00000 -0.00291 -0.00370 2.02268 A41 1.65607 -0.00057 0.00000 0.00137 0.00145 1.65752 A42 2.01797 0.00013 0.00000 0.01505 0.01510 2.03307 A43 2.03483 0.00280 0.00000 0.02391 0.02274 2.05757 A44 1.71266 -0.00417 0.00000 -0.05471 -0.05438 1.65828 A45 1.56943 -0.00479 0.00000 -0.06602 -0.06598 1.50345 A46 1.62165 -0.00038 0.00000 -0.01926 -0.01832 1.60333 A47 1.76204 -0.00128 0.00000 -0.01163 -0.01122 1.75082 A48 1.66313 -0.00233 0.00000 -0.01818 -0.01796 1.64517 A49 2.01255 0.00128 0.00000 0.02159 0.02055 2.03310 A50 1.86470 0.00024 0.00000 0.00208 0.00179 1.86649 A51 1.92335 0.00097 0.00000 0.00504 0.00482 1.92818 A52 1.42782 -0.00201 0.00000 -0.05045 -0.04970 1.37812 A53 2.30613 0.00185 0.00000 0.01479 0.01457 2.32070 A54 2.13454 0.00050 0.00000 0.02073 0.02025 2.15479 A55 1.77021 -0.00123 0.00000 -0.02715 -0.02699 1.74322 A56 1.61495 -0.00256 0.00000 -0.03551 -0.03554 1.57941 A57 1.88054 0.00155 0.00000 0.00883 0.00860 1.88914 A58 1.99240 0.00022 0.00000 0.02924 0.02844 2.02083 A59 0.83028 0.00061 0.00000 0.00294 0.00288 0.83316 A60 0.93788 0.00023 0.00000 0.00093 0.00064 0.93852 A61 1.57400 -0.00079 0.00000 0.00045 0.00035 1.57434 A62 2.49019 -0.00021 0.00000 -0.03012 -0.03000 2.46019 A63 1.79088 -0.00009 0.00000 0.00573 0.00562 1.79650 A64 2.15105 0.00037 0.00000 0.01242 0.01226 2.16331 A65 1.59364 -0.00104 0.00000 -0.04207 -0.04108 1.55256 A66 2.15672 0.00037 0.00000 0.01197 0.01068 2.16740 D1 -2.92985 -0.00161 0.00000 -0.05424 -0.05430 -2.98416 D2 0.18826 -0.00175 0.00000 -0.05934 -0.05932 0.12894 D3 -2.18528 0.00090 0.00000 0.04315 0.04308 -2.14220 D4 -2.56626 0.00056 0.00000 0.03653 0.03653 -2.52974 D5 2.26088 0.00382 0.00000 0.10000 0.10012 2.36100 D6 -0.17434 0.00151 0.00000 0.04450 0.04426 -0.13008 D7 0.93054 0.00068 0.00000 0.03732 0.03728 0.96781 D8 0.54955 0.00034 0.00000 0.03070 0.03073 0.58028 D9 -0.90649 0.00360 0.00000 0.09416 0.09432 -0.81217 D10 2.94147 0.00129 0.00000 0.03867 0.03846 2.97994 D11 2.99461 0.00235 0.00000 0.05614 0.05614 3.05075 D12 1.33648 0.00207 0.00000 0.06717 0.06749 1.40397 D13 -0.13280 0.00182 0.00000 0.05243 0.05234 -0.08045 D14 -2.04513 0.00086 0.00000 -0.00375 -0.00276 -2.04789 D15 1.89365 -0.00145 0.00000 -0.02645 -0.02644 1.86721 D16 2.22196 -0.00159 0.00000 -0.02381 -0.02373 2.19823 D17 0.01970 -0.00134 0.00000 -0.02466 -0.02438 -0.00468 D18 -2.44554 -0.00387 0.00000 -0.08413 -0.08470 -2.53025 D19 -1.23214 -0.00199 0.00000 -0.03042 -0.03053 -1.26268 D20 -0.90383 -0.00213 0.00000 -0.02778 -0.02782 -0.93166 D21 -3.10610 -0.00188 0.00000 -0.02863 -0.02847 -3.13457 D22 0.71185 -0.00441 0.00000 -0.08810 -0.08880 0.62305 D23 0.35287 -0.00163 0.00000 -0.02684 -0.02677 0.32610 D24 2.42999 -0.00234 0.00000 -0.03451 -0.03443 2.39556 D25 -1.85448 -0.00194 0.00000 -0.02440 -0.02427 -1.87874 D26 -1.68409 -0.00114 0.00000 -0.01988 -0.01982 -1.70392 D27 0.39302 -0.00185 0.00000 -0.02755 -0.02748 0.36554 D28 2.39174 -0.00145 0.00000 -0.01745 -0.01732 2.37443 D29 2.51829 -0.00058 0.00000 -0.01128 -0.01121 2.50708 D30 -1.68778 -0.00128 0.00000 -0.01895 -0.01887 -1.70665 D31 0.31094 -0.00089 0.00000 -0.00885 -0.00870 0.30224 D32 1.57739 0.00227 0.00000 0.01309 0.01319 1.59058 D33 2.03592 -0.00065 0.00000 0.00073 0.00104 2.03695 D34 1.49554 0.00103 0.00000 0.00785 0.00798 1.50352 D35 -2.64917 0.00213 0.00000 0.01285 0.01292 -2.63625 D36 -2.19064 -0.00079 0.00000 0.00050 0.00076 -2.18987 D37 -2.73102 0.00088 0.00000 0.00762 0.00771 -2.72330 D38 -0.58627 0.00073 0.00000 -0.00548 -0.00518 -0.59145 D39 -0.12774 -0.00219 0.00000 -0.01783 -0.01734 -0.14507 D40 -0.66812 -0.00052 0.00000 -0.01071 -0.01039 -0.67850 D41 0.42578 -0.00403 0.00000 -0.04706 -0.04751 0.37827 D42 2.99742 0.00239 0.00000 0.03316 0.03287 3.03029 D43 -1.35632 0.00087 0.00000 0.01165 0.01141 -1.34491 D44 -1.41263 0.00128 0.00000 0.01633 0.01667 -1.39596 D45 2.58884 -0.00380 0.00000 -0.03388 -0.03426 2.55457 D46 -1.12271 0.00262 0.00000 0.04634 0.04611 -1.07659 D47 0.80674 0.00110 0.00000 0.02483 0.02465 0.83139 D48 0.75043 0.00151 0.00000 0.02952 0.02992 0.78034 D49 -1.65301 -0.00448 0.00000 -0.04865 -0.04886 -1.70187 D50 0.91863 0.00194 0.00000 0.03158 0.03152 0.95015 D51 2.84808 0.00042 0.00000 0.01006 0.01005 2.85813 D52 2.79176 0.00082 0.00000 0.01475 0.01532 2.80708 D53 -0.87596 0.00471 0.00000 0.05210 0.05244 -0.82352 D54 2.97816 -0.00183 0.00000 -0.03660 -0.03652 2.94163 D55 1.01117 0.00033 0.00000 -0.00133 -0.00131 1.00987 D56 1.16319 0.00013 0.00000 0.00004 0.00003 1.16322 D57 -3.06946 0.00373 0.00000 0.04823 0.04855 -3.02091 D58 0.78466 -0.00281 0.00000 -0.04046 -0.04042 0.74424 D59 -1.18233 -0.00065 0.00000 -0.00519 -0.00520 -1.18753 D60 -1.03031 -0.00085 0.00000 -0.00382 -0.00386 -1.03417 D61 1.16440 0.00453 0.00000 0.06015 0.06043 1.22483 D62 -1.26467 -0.00201 0.00000 -0.02855 -0.02854 -1.29320 D63 3.05154 0.00014 0.00000 0.00672 0.00668 3.05822 D64 -3.07964 -0.00005 0.00000 0.00809 0.00802 -3.07162 D65 -2.07881 0.00007 0.00000 0.01485 0.01448 -2.06433 D66 -1.63154 0.00077 0.00000 0.02462 0.02443 -1.60711 D67 2.33637 -0.00039 0.00000 0.00817 0.00786 2.34423 D68 -1.21741 -0.00235 0.00000 -0.03987 -0.03929 -1.25671 D69 0.51170 0.00055 0.00000 0.00937 0.00919 0.52089 D70 0.95898 0.00125 0.00000 0.01914 0.01913 0.97811 D71 -1.35630 0.00009 0.00000 0.00269 0.00256 -1.35374 D72 1.37310 -0.00187 0.00000 -0.04535 -0.04459 1.32851 D73 0.04975 -0.00037 0.00000 -0.00276 -0.00280 0.04695 D74 -2.98868 0.00014 0.00000 0.02501 0.02527 -2.96342 D75 3.11878 -0.00100 0.00000 -0.03813 -0.03847 3.08031 D76 0.08035 -0.00049 0.00000 -0.01036 -0.01040 0.06995 D77 -2.50882 -0.00526 0.00000 -0.08103 -0.08175 -2.59057 D78 -0.08635 -0.00013 0.00000 -0.00243 -0.00141 -0.08775 D79 1.88043 -0.00239 0.00000 -0.05466 -0.05449 1.82594 D80 1.47233 -0.00296 0.00000 -0.06307 -0.06332 1.40901 D81 0.70603 -0.00464 0.00000 -0.04541 -0.04586 0.66017 D82 3.12851 0.00049 0.00000 0.03320 0.03448 -3.12020 D83 -1.18790 -0.00178 0.00000 -0.01904 -0.01860 -1.20650 D84 -1.59600 -0.00235 0.00000 -0.02745 -0.02743 -1.62343 D85 -0.67880 0.00536 0.00000 0.06284 0.06314 -0.61565 D86 3.03543 0.00016 0.00000 -0.00922 -0.01038 3.02505 D87 1.07061 0.00257 0.00000 0.03701 0.03649 1.10710 D88 1.40845 0.00290 0.00000 0.04478 0.04462 1.45307 D89 2.56608 0.00585 0.00000 0.09059 0.09118 2.65726 D90 -0.00287 0.00064 0.00000 0.01852 0.01765 0.01478 D91 -1.96770 0.00306 0.00000 0.06476 0.06453 -1.90317 D92 -1.62986 0.00339 0.00000 0.07252 0.07266 -1.55720 D93 0.76182 0.00076 0.00000 0.00338 0.00285 0.76467 D94 -1.20489 0.00075 0.00000 0.00478 0.00450 -1.20039 D95 2.81955 0.00169 0.00000 0.01401 0.01348 2.83303 D96 0.85285 0.00168 0.00000 0.01541 0.01512 0.86797 D97 -0.92590 -0.00210 0.00000 -0.01368 -0.01329 -0.93919 D98 -0.35208 -0.00009 0.00000 -0.00741 -0.00726 -0.35934 D99 1.01732 -0.00087 0.00000 -0.01116 -0.01105 1.00627 D100 -3.02515 -0.00264 0.00000 -0.02424 -0.02363 -3.04878 D101 -2.45133 -0.00063 0.00000 -0.01797 -0.01760 -2.46893 D102 -1.08192 -0.00141 0.00000 -0.02172 -0.02139 -1.10332 D103 0.09132 0.00018 0.00000 -0.01082 -0.01094 0.08038 D104 -0.95976 0.00148 0.00000 0.01586 0.01564 -0.94412 D105 -1.76820 0.00106 0.00000 0.01385 0.01370 -1.75449 D106 -1.74790 0.00213 0.00000 0.02223 0.02253 -1.72537 D107 2.47765 0.00301 0.00000 0.06380 0.06417 2.54182 D108 1.99098 -0.00075 0.00000 -0.02098 -0.02088 1.97010 D109 0.93990 0.00055 0.00000 0.00570 0.00570 0.94560 D110 0.13146 0.00013 0.00000 0.00369 0.00377 0.13523 D111 0.15176 0.00120 0.00000 0.01207 0.01260 0.16436 D112 -1.90587 0.00208 0.00000 0.05364 0.05423 -1.85164 D113 2.07765 -0.00178 0.00000 -0.02556 -0.02598 2.05167 D114 1.02657 -0.00048 0.00000 0.00112 0.00060 1.02718 D115 0.21814 -0.00090 0.00000 -0.00089 -0.00133 0.21680 D116 0.23843 0.00017 0.00000 0.00749 0.00750 0.24593 D117 -1.81920 0.00104 0.00000 0.04906 0.04913 -1.77007 D118 -2.28299 -0.00271 0.00000 -0.07075 -0.07104 -2.35403 D119 2.94912 -0.00141 0.00000 -0.04407 -0.04446 2.90466 D120 2.14068 -0.00183 0.00000 -0.04608 -0.04639 2.09428 D121 2.16097 -0.00076 0.00000 -0.03770 -0.03756 2.12341 D122 0.10334 0.00012 0.00000 0.00388 0.00407 0.10741 Item Value Threshold Converged? Maximum Force 0.009823 0.000450 NO RMS Force 0.002387 0.000300 NO Maximum Displacement 0.206986 0.001800 NO RMS Displacement 0.035455 0.001200 NO Predicted change in Energy=-1.275898D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.928282 -0.339234 2.627396 2 6 0 1.963297 1.785540 3.453087 3 8 0 1.376635 0.930126 2.515188 4 8 0 1.714634 2.946372 3.483505 5 8 0 1.707695 -1.201606 1.837229 6 6 0 4.680095 1.432118 1.971256 7 6 0 4.783345 -0.091323 1.651395 8 1 0 3.711310 1.817811 1.702324 9 1 0 5.397074 1.963700 1.356921 10 1 0 4.024986 -0.394305 0.946794 11 1 0 5.751904 -0.282307 1.203484 12 6 0 5.598866 -0.539114 3.924828 13 1 0 6.046529 -1.250954 4.591124 14 6 0 5.752973 0.830945 4.158287 15 1 0 6.354285 1.172398 4.978307 16 6 0 4.765739 -0.948597 2.913768 17 1 0 4.640712 -2.006284 2.757988 18 6 0 5.010588 1.722197 3.432431 19 1 0 5.065138 2.762188 3.704457 20 6 0 2.811599 -0.336376 3.839026 21 1 0 2.729412 -1.180229 4.491408 22 6 0 2.876474 0.963291 4.284693 23 1 0 2.945818 1.242634 5.315067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.279836 0.000000 3 O 1.388589 1.398413 0.000000 4 O 3.402025 1.187556 2.262108 0.000000 5 O 1.190255 3.405784 2.261307 4.462734 0.000000 6 C 3.337766 3.114759 3.385367 3.657024 3.973616 7 C 3.027445 3.836845 3.659941 4.690544 3.275193 8 H 2.947505 2.474220 2.626679 2.903957 3.626231 9 H 4.353174 4.026969 4.309732 4.364443 4.884810 10 H 2.687679 3.909449 3.350782 4.788815 2.610449 11 H 4.080545 4.867263 4.725838 5.649992 4.195518 12 C 3.898265 4.340959 4.687535 5.237426 4.465218 13 H 4.652678 5.214232 5.556485 6.132673 5.139246 14 C 4.282663 3.971172 4.675676 4.608529 5.087518 15 H 5.234627 4.688606 5.559016 5.187271 6.090408 16 C 2.916246 3.952221 3.895445 4.980424 3.251858 17 H 3.186438 4.693575 4.397233 5.798026 3.177718 18 C 3.794494 3.048019 3.830708 3.516322 4.690671 19 H 4.540786 3.261664 4.286708 3.362829 5.520020 20 C 1.499435 2.317562 2.327165 3.479391 2.444262 21 H 2.196275 3.234320 3.192029 4.367434 2.844122 22 C 2.311336 1.483763 2.319863 2.434005 3.470288 23 H 3.280436 2.174181 3.224797 2.788038 4.427484 6 7 8 9 10 6 C 0.000000 7 C 1.560078 0.000000 8 H 1.076861 2.190125 0.000000 9 H 1.083534 2.164832 1.726959 0.000000 10 H 2.194199 1.078596 2.358533 2.758807 0.000000 11 H 2.162753 1.084069 2.970415 2.279034 1.749480 12 C 2.923412 2.456438 3.749333 3.591511 3.371462 13 H 3.991206 3.403290 4.818271 4.606068 4.254600 14 C 2.509099 2.841700 3.342761 3.042606 3.847189 15 H 3.451481 3.890140 4.258397 3.828427 4.912565 16 C 2.561926 1.526046 3.198817 3.362117 2.173693 17 H 3.527478 2.216296 4.074545 4.277364 2.501603 18 C 1.525911 2.551976 2.165765 2.124956 3.410188 19 H 2.218407 3.526612 2.594848 2.501737 4.318572 20 C 3.179216 2.955261 3.164728 4.258624 3.136984 21 H 4.120763 3.670154 4.210862 5.179355 3.854929 22 C 2.970663 3.417986 2.845309 3.990751 3.782025 23 H 3.771563 4.310271 3.737475 4.711211 4.788108 11 12 13 14 15 11 H 0.000000 12 C 2.737716 0.000000 13 H 3.535702 1.072878 0.000000 14 C 3.157561 1.398325 2.146585 0.000000 15 H 4.090027 2.147033 2.473310 1.072661 0.000000 16 C 2.083636 1.372596 2.131986 2.385419 3.359229 17 H 2.573583 2.105270 2.430479 3.353778 4.239124 18 C 3.088008 2.387897 3.354902 1.368332 2.120739 19 H 3.999433 3.351421 4.225472 2.099709 2.410814 20 C 3.948975 2.795948 3.444833 3.180605 4.015594 21 H 4.555455 2.994295 3.319369 3.646602 4.348751 22 C 4.394709 3.130199 3.878922 2.882315 3.552464 23 H 5.206216 3.485119 4.044315 3.063943 3.425783 16 17 18 19 20 16 C 0.000000 17 H 1.076383 0.000000 18 C 2.731684 3.807000 0.000000 19 H 3.805883 4.879986 1.076362 0.000000 20 C 2.247127 2.702386 3.039506 3.833751 0.000000 21 H 2.586354 2.709277 3.840478 4.649468 1.069787 22 C 3.017295 3.776472 2.420068 2.891877 1.375487 23 H 3.725565 4.468421 2.835061 3.065065 2.165637 21 22 23 21 H 0.000000 22 C 2.158480 0.000000 23 H 2.568173 1.069818 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.334696 1.238630 -0.201732 2 6 0 -1.700322 -1.011352 -0.162361 3 8 0 -2.163479 0.232732 0.277296 4 8 0 -2.197944 -2.027713 0.197740 5 8 0 -1.427659 2.367901 0.162702 6 6 0 0.881807 -0.566211 1.521737 7 6 0 1.293089 0.916932 1.266832 8 1 0 -0.168821 -0.642029 1.745483 9 1 0 1.403683 -0.923332 2.401598 10 1 0 0.561064 1.599419 1.668976 11 1 0 2.235387 1.102263 1.769755 12 6 0 2.389633 0.277824 -0.836314 13 1 0 3.043073 0.578455 -1.632370 14 6 0 2.254573 -1.076505 -0.515588 15 1 0 2.835995 -1.812824 -1.035572 16 6 0 1.581156 1.190919 -0.206519 17 1 0 1.681751 2.227773 -0.477475 18 6 0 1.269669 -1.465018 0.351219 19 1 0 1.115105 -2.520134 0.497488 20 6 0 -0.368683 0.603854 -1.156815 21 1 0 -0.201318 1.119280 -2.079186 22 6 0 -0.555504 -0.756189 -1.071116 23 1 0 -0.457579 -1.429547 -1.896653 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2212363 0.8375954 0.6512608 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 813.4725414518 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) = -605.588507310 A.U. after 15 cycles Convg = 0.3730D-08 -V/T = 2.0021 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 0.003471496 -0.001620732 -0.001213940 2 6 0.006612701 -0.001155273 -0.002338153 3 8 0.008511048 0.001527984 -0.005485870 4 8 -0.004285111 0.005501095 0.001991630 5 8 -0.003662936 -0.002822051 0.000494574 6 6 -0.006510027 -0.006482529 0.003433630 7 6 -0.004041868 0.004334288 0.002528280 8 1 -0.001804336 0.001300371 -0.000423819 9 1 0.001378644 0.000793695 0.001723298 10 1 -0.001061361 -0.000798092 0.000816886 11 1 -0.001039799 -0.000314141 -0.002599067 12 6 0.001945846 0.002879009 0.000462768 13 1 -0.003564001 0.000319663 0.002805152 14 6 -0.000086099 -0.003936928 0.000609245 15 1 -0.004730591 -0.000657450 0.003745010 16 6 0.004716698 -0.003490006 -0.001595348 17 1 -0.006262108 0.001989762 0.001033459 18 6 0.004165300 0.005068612 -0.002796224 19 1 -0.006275976 -0.001200197 0.000187563 20 6 -0.005842144 0.000221669 0.001242956 21 1 0.011485633 -0.002410203 -0.004249961 22 6 -0.006033590 -0.001007692 0.003263134 23 1 0.012912579 0.001959147 -0.003635202 ------------------------------------------------------------------- Cartesian Forces: Max 0.012912579 RMS 0.003968079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005502176 RMS 0.001481479 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03955 0.00012 0.00056 0.00267 0.00425 Eigenvalues --- 0.00494 0.00659 0.00855 0.01219 0.01419 Eigenvalues --- 0.01482 0.01567 0.01723 0.02051 0.02339 Eigenvalues --- 0.02344 0.02778 0.03060 0.03199 0.03308 Eigenvalues --- 0.03441 0.03853 0.04059 0.04253 0.04608 Eigenvalues --- 0.05525 0.06287 0.06535 0.06804 0.07159 Eigenvalues --- 0.07297 0.08677 0.09040 0.10276 0.12919 Eigenvalues --- 0.14319 0.14402 0.15035 0.16587 0.17637 Eigenvalues --- 0.18749 0.19768 0.21302 0.22816 0.24194 Eigenvalues --- 0.25580 0.29764 0.30059 0.30852 0.31703 Eigenvalues --- 0.31990 0.33148 0.39934 0.40182 0.40231 Eigenvalues --- 0.40489 0.40835 0.42879 0.46877 0.51217 Eigenvalues --- 0.53259 0.57460 0.66235 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R29 R24 1 0.44335 0.38141 0.29824 0.26572 0.25308 R28 D89 D77 D5 D118 1 0.22252 0.13246 -0.13172 0.12144 -0.11909 RFO step: Lambda0=3.469107162D-06 Lambda=-1.42825793D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.633 Iteration 1 RMS(Cart)= 0.02948301 RMS(Int)= 0.00055341 Iteration 2 RMS(Cart)= 0.00053467 RMS(Int)= 0.00024980 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00024980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62405 0.00082 0.00000 0.00127 0.00139 2.62545 R2 2.24926 0.00240 0.00000 0.00692 0.00692 2.25617 R3 2.83352 -0.00007 0.00000 -0.00740 -0.00720 2.82633 R4 2.64262 0.00105 0.00000 -0.00004 -0.00016 2.64246 R5 2.24416 0.00550 0.00000 0.01753 0.01762 2.26178 R6 4.67560 -0.00393 0.00000 -0.09471 -0.09447 4.58112 R7 2.80391 0.00046 0.00000 0.00033 0.00013 2.80404 R8 5.48768 0.00007 0.00000 -0.03331 -0.03337 5.45431 R9 2.94812 -0.00061 0.00000 -0.00542 -0.00564 2.94248 R10 2.03497 -0.00011 0.00000 -0.00266 -0.00271 2.03226 R11 2.04758 0.00032 0.00000 0.00123 0.00123 2.04881 R12 2.88355 0.00025 0.00000 -0.00142 -0.00158 2.88197 R13 2.03825 0.00044 0.00000 0.00093 0.00093 2.03918 R14 2.04859 0.00020 0.00000 0.00139 0.00139 2.04999 R15 2.88381 0.00036 0.00000 -0.00658 -0.00679 2.87702 R16 5.37686 -0.00071 0.00000 -0.03669 -0.03674 5.34011 R17 2.02745 0.00004 0.00000 -0.00001 -0.00001 2.02743 R18 2.64245 -0.00087 0.00000 -0.00249 -0.00238 2.64007 R19 2.59383 0.00194 0.00000 -0.00050 -0.00033 2.59350 R20 2.02703 0.00000 0.00000 0.00005 0.00005 2.02708 R21 2.58577 0.00235 0.00000 0.00137 0.00131 2.58708 R22 2.03407 0.00050 0.00000 -0.00207 -0.00206 2.03201 R23 4.24645 -0.00268 0.00000 -0.03163 -0.03168 4.21478 R24 4.88750 -0.00507 0.00000 -0.09928 -0.09936 4.78814 R25 5.10677 -0.00352 0.00000 -0.06908 -0.06899 5.03778 R26 2.03403 0.00011 0.00000 -0.00105 -0.00109 2.03293 R27 4.57327 -0.00245 0.00000 -0.08269 -0.08270 4.49057 R28 5.35749 -0.00491 0.00000 -0.15066 -0.15068 5.20681 R29 5.46486 -0.00322 0.00000 -0.11477 -0.11470 5.35015 R30 2.02160 0.00024 0.00000 -0.00378 -0.00366 2.01794 R31 2.59929 0.00111 0.00000 0.00084 0.00093 2.60023 R32 2.02166 -0.00024 0.00000 -0.00443 -0.00437 2.01729 A1 2.13536 0.00042 0.00000 -0.00060 -0.00041 2.13495 A2 1.87296 -0.00142 0.00000 -0.00073 -0.00111 1.87185 A3 2.27444 0.00099 0.00000 0.00128 0.00147 2.27590 A4 2.12619 -0.00015 0.00000 0.00153 0.00191 2.12809 A5 1.39975 -0.00217 0.00000 -0.05091 -0.05099 1.34876 A6 1.87037 -0.00144 0.00000 -0.00527 -0.00558 1.86478 A7 2.28658 0.00158 0.00000 0.00374 0.00368 2.29025 A8 1.91593 0.00189 0.00000 0.00823 0.00719 1.92312 A9 1.93702 -0.00005 0.00000 0.00069 0.00062 1.93764 A10 1.89551 0.00019 0.00000 0.00188 0.00190 1.89741 A11 1.94726 0.00038 0.00000 0.00755 0.00743 1.95469 A12 1.85249 -0.00042 0.00000 -0.00012 -0.00014 1.85235 A13 1.94540 0.00041 0.00000 -0.00468 -0.00456 1.94085 A14 1.88214 -0.00056 0.00000 -0.00577 -0.00571 1.87643 A15 1.94090 0.00034 0.00000 0.00198 0.00201 1.94291 A16 1.89218 -0.00031 0.00000 0.00259 0.00257 1.89475 A17 1.95865 0.00053 0.00000 0.00221 0.00213 1.96078 A18 1.88471 -0.00033 0.00000 -0.00658 -0.00658 1.87813 A19 1.95463 -0.00044 0.00000 -0.00699 -0.00702 1.94760 A20 1.82671 0.00016 0.00000 0.00699 0.00705 1.83376 A21 2.04227 -0.00091 0.00000 -0.01078 -0.01090 2.03137 A22 2.22003 0.00009 0.00000 -0.00692 -0.00672 2.21331 A23 0.87408 0.00147 0.00000 0.01002 0.01007 0.88415 A24 1.50047 -0.00109 0.00000 -0.01483 -0.01483 1.48564 A25 2.09486 0.00000 0.00000 -0.00133 -0.00161 2.09325 A26 2.10922 -0.00002 0.00000 -0.00392 -0.00419 2.10503 A27 2.07393 -0.00008 0.00000 0.00164 0.00154 2.07547 A28 2.09590 -0.00015 0.00000 -0.00251 -0.00256 2.09334 A29 2.08268 0.00034 0.00000 0.00366 0.00340 2.08608 A30 2.09709 -0.00028 0.00000 -0.00425 -0.00427 2.09282 A31 2.02055 0.00146 0.00000 0.01938 0.01890 2.03945 A32 2.01931 -0.00044 0.00000 0.00291 0.00192 2.02122 A33 1.76970 -0.00093 0.00000 -0.01354 -0.01343 1.75626 A34 2.17000 -0.00025 0.00000 -0.00357 -0.00357 2.16643 A35 2.06037 0.00140 0.00000 0.01980 0.01878 2.07916 A36 1.71455 -0.00208 0.00000 -0.02992 -0.02968 1.68487 A37 1.62611 -0.00261 0.00000 -0.03360 -0.03337 1.59275 A38 1.47949 -0.00071 0.00000 -0.02676 -0.02630 1.45320 A39 2.09630 0.00091 0.00000 0.00799 0.00770 2.10400 A40 2.02268 -0.00059 0.00000 0.00035 0.00006 2.02274 A41 1.65752 -0.00036 0.00000 0.00344 0.00341 1.66093 A42 2.03307 0.00011 0.00000 0.01765 0.01771 2.05078 A43 2.05757 0.00136 0.00000 0.01477 0.01412 2.07168 A44 1.65828 -0.00244 0.00000 -0.02832 -0.02820 1.63008 A45 1.50345 -0.00286 0.00000 -0.03765 -0.03772 1.46572 A46 1.60333 -0.00039 0.00000 -0.02540 -0.02490 1.57843 A47 1.75082 -0.00126 0.00000 -0.01362 -0.01332 1.73750 A48 1.64517 -0.00196 0.00000 -0.01681 -0.01649 1.62869 A49 2.03310 0.00081 0.00000 0.01996 0.01927 2.05238 A50 1.86649 0.00086 0.00000 0.00303 0.00255 1.86904 A51 1.92818 0.00038 0.00000 0.00098 0.00094 1.92912 A52 1.37812 -0.00136 0.00000 -0.03997 -0.03954 1.33859 A53 2.32070 0.00094 0.00000 0.00902 0.00898 2.32968 A54 2.15479 0.00007 0.00000 0.01478 0.01435 2.16914 A55 1.74322 -0.00106 0.00000 -0.02031 -0.02020 1.72302 A56 1.57941 -0.00153 0.00000 -0.02727 -0.02725 1.55216 A57 1.88914 0.00032 0.00000 0.00249 0.00235 1.89149 A58 2.02083 0.00111 0.00000 0.02335 0.02264 2.04348 A59 0.83316 0.00037 0.00000 0.00685 0.00689 0.84006 A60 0.93852 0.00010 0.00000 0.00742 0.00738 0.94590 A61 1.57434 -0.00006 0.00000 0.00186 0.00173 1.57607 A62 2.46019 -0.00073 0.00000 -0.02716 -0.02697 2.43322 A63 1.79650 0.00013 0.00000 0.00863 0.00861 1.80511 A64 2.16331 0.00040 0.00000 0.01847 0.01851 2.18183 A65 1.55256 -0.00115 0.00000 -0.04206 -0.04149 1.51107 A66 2.16740 0.00019 0.00000 0.01079 0.01011 2.17751 D1 -2.98416 -0.00158 0.00000 -0.06198 -0.06204 -3.04620 D2 0.12894 -0.00174 0.00000 -0.06372 -0.06378 0.06516 D3 -2.14220 0.00098 0.00000 0.04280 0.04274 -2.09946 D4 -2.52974 0.00076 0.00000 0.03653 0.03644 -2.49330 D5 2.36100 0.00325 0.00000 0.08976 0.08997 2.45097 D6 -0.13008 0.00116 0.00000 0.03917 0.03904 -0.09104 D7 0.96781 0.00079 0.00000 0.04083 0.04077 1.00858 D8 0.58028 0.00057 0.00000 0.03455 0.03446 0.61474 D9 -0.81217 0.00306 0.00000 0.08778 0.08800 -0.72417 D10 2.97994 0.00097 0.00000 0.03719 0.03706 3.01700 D11 3.05075 0.00145 0.00000 0.06357 0.06352 3.11427 D12 1.40397 0.00232 0.00000 0.06729 0.06753 1.47151 D13 -0.08045 0.00169 0.00000 0.06356 0.06347 -0.01698 D14 -2.04789 0.00118 0.00000 -0.00123 -0.00050 -2.04839 D15 1.86721 -0.00122 0.00000 -0.03592 -0.03579 1.83142 D16 2.19823 -0.00114 0.00000 -0.02863 -0.02834 2.16989 D17 -0.00468 -0.00102 0.00000 -0.03794 -0.03778 -0.04246 D18 -2.53025 -0.00316 0.00000 -0.08849 -0.08890 -2.61915 D19 -1.26268 -0.00094 0.00000 -0.03590 -0.03582 -1.29850 D20 -0.93166 -0.00087 0.00000 -0.02861 -0.02837 -0.96003 D21 -3.13457 -0.00075 0.00000 -0.03792 -0.03781 3.11080 D22 0.62305 -0.00288 0.00000 -0.08848 -0.08894 0.53411 D23 0.32610 -0.00131 0.00000 -0.02533 -0.02534 0.30076 D24 2.39556 -0.00171 0.00000 -0.03061 -0.03061 2.36495 D25 -1.87874 -0.00141 0.00000 -0.01931 -0.01923 -1.89797 D26 -1.70392 -0.00088 0.00000 -0.02669 -0.02665 -1.73056 D27 0.36554 -0.00128 0.00000 -0.03197 -0.03191 0.33363 D28 2.37443 -0.00098 0.00000 -0.02067 -0.02054 2.35389 D29 2.50708 -0.00053 0.00000 -0.02532 -0.02529 2.48179 D30 -1.70665 -0.00093 0.00000 -0.03059 -0.03056 -1.73721 D31 0.30224 -0.00063 0.00000 -0.01929 -0.01918 0.28305 D32 1.59058 0.00040 0.00000 0.00866 0.00890 1.59948 D33 2.03695 0.00112 0.00000 0.00999 0.00998 2.04693 D34 1.50352 0.00022 0.00000 0.00503 0.00518 1.50870 D35 -2.63625 0.00035 0.00000 0.01120 0.01141 -2.62484 D36 -2.18987 0.00107 0.00000 0.01253 0.01249 -2.17738 D37 -2.72330 0.00017 0.00000 0.00757 0.00769 -2.71562 D38 -0.59145 -0.00036 0.00000 0.00176 0.00213 -0.58932 D39 -0.14507 0.00036 0.00000 0.00309 0.00321 -0.14187 D40 -0.67850 -0.00054 0.00000 -0.00187 -0.00159 -0.68010 D41 0.37827 -0.00237 0.00000 -0.01862 -0.01869 0.35958 D42 3.03029 0.00158 0.00000 0.03475 0.03470 3.06499 D43 -1.34491 0.00054 0.00000 0.01101 0.01096 -1.33395 D44 -1.39596 0.00075 0.00000 0.01363 0.01395 -1.38201 D45 2.55457 -0.00184 0.00000 -0.01557 -0.01574 2.53883 D46 -1.07659 0.00211 0.00000 0.03780 0.03765 -1.03894 D47 0.83139 0.00106 0.00000 0.01407 0.01391 0.84530 D48 0.78034 0.00128 0.00000 0.01668 0.01690 0.79724 D49 -1.70187 -0.00246 0.00000 -0.02173 -0.02176 -1.72363 D50 0.95015 0.00149 0.00000 0.03164 0.03163 0.98178 D51 2.85813 0.00044 0.00000 0.00791 0.00789 2.86602 D52 2.80708 0.00066 0.00000 0.01053 0.01088 2.81796 D53 -0.82352 0.00281 0.00000 0.03982 0.03992 -0.78360 D54 2.94163 -0.00132 0.00000 -0.03039 -0.03042 2.91121 D55 1.00987 0.00036 0.00000 0.00415 0.00406 1.01393 D56 1.16322 0.00016 0.00000 0.00615 0.00605 1.16927 D57 -3.02091 0.00228 0.00000 0.04098 0.04112 -2.97979 D58 0.74424 -0.00185 0.00000 -0.02923 -0.02921 0.71503 D59 -1.18753 -0.00016 0.00000 0.00531 0.00526 -1.18226 D60 -1.03417 -0.00036 0.00000 0.00731 0.00726 -1.02692 D61 1.22483 0.00279 0.00000 0.04818 0.04833 1.27316 D62 -1.29320 -0.00134 0.00000 -0.02203 -0.02201 -1.31522 D63 3.05822 0.00035 0.00000 0.01251 0.01247 3.07068 D64 -3.07162 0.00015 0.00000 0.01451 0.01446 -3.05716 D65 -2.06433 0.00061 0.00000 0.01218 0.01183 -2.05250 D66 -1.60711 0.00104 0.00000 0.02318 0.02296 -1.58415 D67 2.34423 0.00048 0.00000 0.00396 0.00356 2.34779 D68 -1.25671 -0.00095 0.00000 -0.02682 -0.02664 -1.28334 D69 0.52089 0.00046 0.00000 0.00890 0.00883 0.52972 D70 0.97811 0.00089 0.00000 0.01990 0.01995 0.99806 D71 -1.35374 0.00033 0.00000 0.00068 0.00055 -1.35318 D72 1.32851 -0.00110 0.00000 -0.03010 -0.02964 1.29887 D73 0.04695 -0.00025 0.00000 -0.00107 -0.00108 0.04586 D74 -2.96342 0.00052 0.00000 0.02613 0.02624 -2.93717 D75 3.08031 -0.00126 0.00000 -0.03894 -0.03912 3.04119 D76 0.06995 -0.00049 0.00000 -0.01175 -0.01180 0.05815 D77 -2.59057 -0.00359 0.00000 -0.06216 -0.06251 -2.65308 D78 -0.08775 -0.00004 0.00000 0.00354 0.00404 -0.08371 D79 1.82594 -0.00181 0.00000 -0.03596 -0.03592 1.79002 D80 1.40901 -0.00221 0.00000 -0.04428 -0.04434 1.36467 D81 0.66017 -0.00258 0.00000 -0.02413 -0.02437 0.63579 D82 -3.12020 0.00097 0.00000 0.04156 0.04218 -3.07802 D83 -1.20650 -0.00080 0.00000 0.00207 0.00221 -1.20429 D84 -1.62343 -0.00120 0.00000 -0.00626 -0.00621 -1.62964 D85 -0.61565 0.00319 0.00000 0.03804 0.03807 -0.57758 D86 3.02505 -0.00030 0.00000 -0.01239 -0.01289 3.01216 D87 1.10710 0.00146 0.00000 0.02649 0.02632 1.13342 D88 1.45307 0.00174 0.00000 0.03731 0.03730 1.49037 D89 2.65726 0.00394 0.00000 0.06512 0.06526 2.72253 D90 0.01478 0.00045 0.00000 0.01469 0.01430 0.02907 D91 -1.90317 0.00222 0.00000 0.05357 0.05351 -1.84966 D92 -1.55720 0.00250 0.00000 0.06439 0.06449 -1.49271 D93 0.76467 0.00063 0.00000 -0.00520 -0.00563 0.75904 D94 -1.20039 0.00014 0.00000 -0.00241 -0.00246 -1.20284 D95 2.83303 0.00128 0.00000 0.00235 0.00210 2.83513 D96 0.86797 0.00078 0.00000 0.00514 0.00528 0.87325 D97 -0.93919 -0.00030 0.00000 -0.00678 -0.00654 -0.94572 D98 -0.35934 -0.00021 0.00000 -0.00524 -0.00515 -0.36448 D99 1.00627 -0.00026 0.00000 -0.00814 -0.00812 0.99815 D100 -3.04878 -0.00079 0.00000 -0.01107 -0.01066 -3.05944 D101 -2.46893 -0.00070 0.00000 -0.00953 -0.00927 -2.47819 D102 -1.10332 -0.00075 0.00000 -0.01243 -0.01224 -1.11556 D103 0.08038 0.00002 0.00000 -0.00022 -0.00024 0.08014 D104 -0.94412 0.00138 0.00000 0.02379 0.02373 -0.92039 D105 -1.75449 0.00104 0.00000 0.01787 0.01781 -1.73669 D106 -1.72537 0.00157 0.00000 0.02422 0.02448 -1.70088 D107 2.54182 0.00279 0.00000 0.06075 0.06096 2.60278 D108 1.97010 -0.00084 0.00000 -0.01404 -0.01396 1.95614 D109 0.94560 0.00052 0.00000 0.00997 0.01001 0.95561 D110 0.13523 0.00017 0.00000 0.00405 0.00408 0.13931 D111 0.16436 0.00071 0.00000 0.01040 0.01076 0.17512 D112 -1.85164 0.00192 0.00000 0.04693 0.04724 -1.80440 D113 2.05167 -0.00135 0.00000 -0.01623 -0.01640 2.03528 D114 1.02718 0.00001 0.00000 0.00778 0.00757 1.03474 D115 0.21680 -0.00034 0.00000 0.00187 0.00164 0.21845 D116 0.24593 0.00020 0.00000 0.00821 0.00832 0.25425 D117 -1.77007 0.00141 0.00000 0.04474 0.04480 -1.72527 D118 -2.35403 -0.00263 0.00000 -0.05719 -0.05732 -2.41135 D119 2.90466 -0.00127 0.00000 -0.03318 -0.03335 2.87130 D120 2.09428 -0.00162 0.00000 -0.03910 -0.03928 2.05501 D121 2.12341 -0.00108 0.00000 -0.03275 -0.03260 2.09081 D122 0.10741 0.00013 0.00000 0.00378 0.00388 0.11129 Item Value Threshold Converged? Maximum Force 0.005502 0.000450 NO RMS Force 0.001481 0.000300 NO Maximum Displacement 0.161690 0.001800 NO RMS Displacement 0.029395 0.001200 NO Predicted change in Energy=-7.782998D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.966831 -0.341844 2.623314 2 6 0 2.008165 1.790463 3.446666 3 8 0 1.462198 0.944246 2.476535 4 8 0 1.737489 2.955318 3.495355 5 8 0 1.719095 -1.216956 1.849855 6 6 0 4.661630 1.428393 1.970541 7 6 0 4.761295 -0.091369 1.646615 8 1 0 3.694480 1.816708 1.705252 9 1 0 5.379096 1.962441 1.357771 10 1 0 3.985808 -0.398259 0.961876 11 1 0 5.715948 -0.280402 1.167336 12 6 0 5.581096 -0.537013 3.930966 13 1 0 5.992775 -1.246727 4.622253 14 6 0 5.718069 0.832087 4.173027 15 1 0 6.270823 1.172067 5.027151 16 6 0 4.771954 -0.951428 2.902820 17 1 0 4.617184 -2.004562 2.750456 18 6 0 4.993682 1.724463 3.429284 19 1 0 5.015839 2.764243 3.704377 20 6 0 2.841218 -0.339364 3.836715 21 1 0 2.801218 -1.193077 4.476932 22 6 0 2.911259 0.960708 4.281946 23 1 0 3.030237 1.248852 5.302916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.286122 0.000000 3 O 1.389326 1.398328 0.000000 4 O 3.418235 1.196880 2.271165 0.000000 5 O 1.193915 3.417300 2.264843 4.485072 0.000000 6 C 3.289650 3.057927 3.275179 3.634165 3.958655 7 C 2.970809 3.789617 3.556024 4.673707 3.250113 8 H 2.913239 2.424226 2.517768 2.886298 3.623006 9 H 4.307538 3.969412 4.198863 4.337784 4.873019 10 H 2.615306 3.856911 3.234984 4.766543 2.568416 11 H 4.022379 4.819905 4.616076 5.631846 4.161467 12 C 3.848500 4.291565 4.612464 5.211472 4.439414 13 H 4.585062 5.146226 5.470887 6.085601 5.094254 14 C 4.225105 3.899933 4.582915 4.562057 5.058409 15 H 5.157006 4.588093 5.447974 5.106613 6.043250 16 C 2.884169 3.930937 3.837940 4.982142 3.240245 17 H 3.131320 4.657671 4.327174 5.783417 3.135335 18 C 3.752471 2.986296 3.740033 3.481689 4.676480 19 H 4.484743 3.171870 4.177122 3.290558 5.491604 20 C 1.495627 2.319974 2.323670 3.491371 2.444779 21 H 2.203791 3.254519 3.219117 4.393653 2.841319 22 C 2.310767 1.483834 2.315072 2.444366 3.475419 23 H 3.292630 2.187153 3.246531 2.801874 4.441051 6 7 8 9 10 6 C 0.000000 7 C 1.557092 0.000000 8 H 1.075428 2.186845 0.000000 9 H 1.084183 2.164080 1.726242 0.000000 10 H 2.193353 1.079088 2.354476 2.769637 0.000000 11 H 2.162569 1.084806 2.962019 2.275978 1.746279 12 C 2.924295 2.467576 3.748749 3.592966 3.373380 13 H 3.994970 3.421376 4.814113 4.618680 4.259833 14 C 2.514475 2.854985 3.339806 3.052584 3.850451 15 H 3.463823 3.911901 4.253012 3.858007 4.920740 16 C 2.558293 1.522454 3.202764 3.353570 2.165938 17 H 3.520713 2.213490 4.067669 4.272843 2.485531 18 C 1.525072 2.555222 2.160722 2.120459 3.407325 19 H 2.217238 3.528979 2.576879 2.506272 4.310881 20 C 3.149836 2.923137 3.149577 4.228982 3.094875 21 H 4.076178 3.614741 4.187951 5.131463 3.793495 22 C 2.936855 3.387398 2.825866 3.955311 3.744905 23 H 3.714620 4.261607 3.702278 4.646560 4.740329 11 12 13 14 15 11 H 0.000000 12 C 2.778791 0.000000 13 H 3.598175 1.072871 0.000000 14 C 3.204966 1.397064 2.144466 0.000000 15 H 4.161217 2.144365 2.468161 1.072685 0.000000 16 C 2.086457 1.372419 2.129333 2.385264 3.356877 17 H 2.585784 2.115757 2.443397 3.358903 4.243682 18 C 3.107662 2.389773 3.354003 1.369024 2.118823 19 H 4.024498 3.356955 4.229040 2.108552 2.420690 20 C 3.923408 2.748614 3.372342 3.124367 3.932397 21 H 4.503560 2.907958 3.195314 3.563940 4.234950 22 C 4.371204 3.081296 3.805828 2.811867 3.447706 23 H 5.162817 3.402711 3.932919 2.945299 3.253204 16 17 18 19 20 16 C 0.000000 17 H 1.075295 0.000000 18 C 2.736188 3.808961 0.000000 19 H 3.808961 4.879589 1.075783 0.000000 20 C 2.230364 2.665876 3.009731 3.791947 0.000000 21 H 2.533776 2.633810 3.796907 4.600192 1.067850 22 C 3.003405 3.748128 2.376308 2.831180 1.375981 23 H 3.692597 4.429238 2.755325 2.965527 2.169770 21 22 23 21 H 0.000000 22 C 2.165391 0.000000 23 H 2.587995 1.067504 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.288940 1.253507 -0.218084 2 6 0 -1.680082 -0.998365 -0.168713 3 8 0 -2.098826 0.250669 0.300211 4 8 0 -2.215953 -2.013709 0.169578 5 8 0 -1.393589 2.394998 0.115798 6 6 0 0.826770 -0.562753 1.527414 7 6 0 1.255786 0.912907 1.276595 8 1 0 -0.226285 -0.628224 1.735582 9 1 0 1.332447 -0.925941 2.415017 10 1 0 0.513776 1.605033 1.643762 11 1 0 2.176798 1.101509 1.817864 12 6 0 2.376081 0.244104 -0.817819 13 1 0 3.010879 0.527646 -1.634941 14 6 0 2.203820 -1.106542 -0.504976 15 1 0 2.739168 -1.855957 -1.054915 16 6 0 1.594015 1.177025 -0.184127 17 1 0 1.682073 2.211346 -0.464633 18 6 0 1.218086 -1.475898 0.370313 19 1 0 1.017026 -2.523477 0.509816 20 6 0 -0.327171 0.603716 -1.161309 21 1 0 -0.099150 1.119262 -2.068239 22 6 0 -0.527843 -0.754574 -1.071305 23 1 0 -0.382921 -1.445627 -1.871935 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2150726 0.8600765 0.6632456 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 817.2071199836 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) = -605.595841132 A.U. after 14 cycles Convg = 0.6253D-08 -V/T = 2.0022 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 0.001194638 -0.005256923 -0.003202292 2 6 0.002195012 0.011108705 -0.000280312 3 8 0.005834553 0.002239253 -0.004182617 4 8 0.000606236 -0.011789674 0.000626021 5 8 -0.001989882 0.002620345 0.004383969 6 6 -0.002759605 -0.003389663 0.002848106 7 6 -0.001645998 0.002599065 0.001167759 8 1 -0.001775793 0.001347013 -0.001191151 9 1 0.001010761 0.000233536 0.001259137 10 1 -0.000451483 -0.000376546 0.000718477 11 1 -0.000897014 -0.000187035 -0.001730887 12 6 0.002206702 0.001481093 -0.000358403 13 1 -0.002313698 0.000370186 0.001900870 14 6 0.001816517 -0.001950529 -0.000122872 15 1 -0.003296190 -0.000651077 0.002483192 16 6 0.002089323 -0.000637534 -0.000105897 17 1 -0.003823607 0.001291503 0.001274784 18 6 0.000266559 0.001312127 -0.001511598 19 1 -0.004564122 -0.001306227 0.000419351 20 6 -0.005689566 -0.000051479 0.000195750 21 1 0.007801515 -0.001567611 -0.003394956 22 6 -0.004992490 0.000807896 0.001748626 23 1 0.009177630 0.001753575 -0.002945060 ------------------------------------------------------------------- Cartesian Forces: Max 0.011789674 RMS 0.003336203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008760559 RMS 0.001141101 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03947 0.00024 0.00064 0.00220 0.00425 Eigenvalues --- 0.00517 0.00744 0.00850 0.01214 0.01452 Eigenvalues --- 0.01482 0.01530 0.01710 0.02041 0.02323 Eigenvalues --- 0.02341 0.02764 0.03058 0.03190 0.03304 Eigenvalues --- 0.03434 0.03878 0.04072 0.04242 0.04570 Eigenvalues --- 0.05459 0.06249 0.06478 0.06733 0.07133 Eigenvalues --- 0.07225 0.08600 0.08994 0.10232 0.12843 Eigenvalues --- 0.14243 0.14280 0.14925 0.16539 0.17550 Eigenvalues --- 0.18676 0.19623 0.21236 0.22665 0.24091 Eigenvalues --- 0.25410 0.29707 0.29949 0.30776 0.31622 Eigenvalues --- 0.31883 0.33088 0.39934 0.40169 0.40230 Eigenvalues --- 0.40489 0.40835 0.42770 0.46765 0.51150 Eigenvalues --- 0.53570 0.57395 0.66340 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R29 R24 1 0.44350 0.38387 0.29888 0.26794 0.25581 R28 D77 D89 D5 D118 1 0.22676 -0.13173 0.13167 0.11933 -0.11828 RFO step: Lambda0=3.701584486D-06 Lambda=-8.94102954D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.666 Iteration 1 RMS(Cart)= 0.02772063 RMS(Int)= 0.00066820 Iteration 2 RMS(Cart)= 0.00062275 RMS(Int)= 0.00027197 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00027197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62545 0.00092 0.00000 0.00417 0.00422 2.62966 R2 2.25617 -0.00435 0.00000 -0.00693 -0.00693 2.24924 R3 2.82633 -0.00045 0.00000 -0.00663 -0.00654 2.81979 R4 2.64246 0.00005 0.00000 -0.00117 -0.00124 2.64122 R5 2.26178 -0.00876 0.00000 -0.02386 -0.02408 2.23769 R6 4.58112 -0.00071 0.00000 -0.03583 -0.03536 4.54576 R7 2.80404 -0.00083 0.00000 -0.01361 -0.01369 2.79035 R8 5.45431 -0.00334 0.00000 -0.05962 -0.05959 5.39472 R9 2.94248 -0.00111 0.00000 0.00202 0.00187 2.94435 R10 2.03226 0.00017 0.00000 0.00444 0.00462 2.03689 R11 2.04881 0.00007 0.00000 0.00075 0.00075 2.04956 R12 2.88197 -0.00021 0.00000 -0.00649 -0.00656 2.87541 R13 2.03918 -0.00002 0.00000 0.00009 0.00009 2.03927 R14 2.04999 0.00001 0.00000 0.00032 0.00032 2.05031 R15 2.87702 0.00033 0.00000 -0.00163 -0.00184 2.87518 R16 5.34011 -0.00041 0.00000 0.03052 0.03031 5.37043 R17 2.02743 0.00009 0.00000 0.00008 0.00008 2.02751 R18 2.64007 -0.00095 0.00000 -0.00322 -0.00312 2.63695 R19 2.59350 0.00128 0.00000 -0.00164 -0.00149 2.59201 R20 2.02708 0.00007 0.00000 0.00013 0.00013 2.02721 R21 2.58708 0.00168 0.00000 0.00114 0.00109 2.58817 R22 2.03201 0.00029 0.00000 -0.00134 -0.00126 2.03075 R23 4.21478 -0.00112 0.00000 0.00318 0.00320 4.21798 R24 4.78814 -0.00313 0.00000 -0.07279 -0.07286 4.71528 R25 5.03778 -0.00213 0.00000 -0.04613 -0.04611 4.99167 R26 2.03293 0.00018 0.00000 -0.00178 -0.00173 2.03121 R27 4.49057 -0.00161 0.00000 -0.07979 -0.07975 4.41082 R28 5.20681 -0.00339 0.00000 -0.17235 -0.17254 5.03427 R29 5.35015 -0.00266 0.00000 -0.12398 -0.12409 5.22607 R30 2.01794 -0.00017 0.00000 -0.00459 -0.00443 2.01351 R31 2.60023 0.00025 0.00000 0.00009 0.00015 2.60037 R32 2.01729 -0.00018 0.00000 -0.00179 -0.00158 2.01571 A1 2.13495 -0.00026 0.00000 -0.00262 -0.00238 2.13257 A2 1.87185 -0.00067 0.00000 -0.00074 -0.00124 1.87061 A3 2.27590 0.00093 0.00000 0.00348 0.00373 2.27963 A4 2.12809 0.00034 0.00000 -0.00104 -0.00103 2.12707 A5 1.34876 -0.00151 0.00000 -0.02450 -0.02448 1.32427 A6 1.86478 -0.00059 0.00000 0.00196 0.00185 1.86663 A7 2.29025 0.00025 0.00000 -0.00094 -0.00084 2.28941 A8 1.92312 0.00062 0.00000 -0.00056 -0.00151 1.92161 A9 1.93764 -0.00035 0.00000 -0.00081 -0.00105 1.93658 A10 1.89741 0.00016 0.00000 -0.00023 -0.00017 1.89723 A11 1.95469 0.00047 0.00000 0.00158 0.00142 1.95610 A12 1.85235 0.00006 0.00000 -0.00525 -0.00528 1.84707 A13 1.94085 0.00011 0.00000 0.00954 0.00986 1.95071 A14 1.87643 -0.00048 0.00000 -0.00563 -0.00559 1.87084 A15 1.94291 0.00019 0.00000 0.00043 0.00042 1.94334 A16 1.89475 0.00003 0.00000 0.00301 0.00302 1.89777 A17 1.96078 -0.00005 0.00000 0.00050 0.00046 1.96124 A18 1.87813 -0.00032 0.00000 -0.00698 -0.00699 1.87114 A19 1.94760 -0.00017 0.00000 -0.00175 -0.00181 1.94579 A20 1.83376 0.00031 0.00000 0.00482 0.00490 1.83866 A21 2.03137 -0.00068 0.00000 -0.04152 -0.04155 1.98982 A22 2.21331 -0.00135 0.00000 -0.03792 -0.03786 2.17544 A23 0.88415 -0.00136 0.00000 -0.00422 -0.00439 0.87976 A24 1.48564 -0.00046 0.00000 -0.03462 -0.03447 1.45117 A25 2.09325 -0.00018 0.00000 -0.00236 -0.00267 2.09058 A26 2.10503 0.00019 0.00000 -0.00237 -0.00266 2.10237 A27 2.07547 -0.00013 0.00000 0.00002 0.00003 2.07550 A28 2.09334 -0.00011 0.00000 -0.00185 -0.00202 2.09131 A29 2.08608 -0.00012 0.00000 -0.00089 -0.00108 2.08500 A30 2.09282 0.00011 0.00000 -0.00178 -0.00191 2.09091 A31 2.03945 0.00077 0.00000 0.01395 0.01370 2.05314 A32 2.02122 -0.00030 0.00000 0.00657 0.00597 2.02719 A33 1.75626 -0.00020 0.00000 -0.00593 -0.00588 1.75038 A34 2.16643 0.00013 0.00000 0.00145 0.00116 2.16759 A35 2.07916 0.00063 0.00000 0.01060 0.00971 2.08887 A36 1.68487 -0.00097 0.00000 -0.02041 -0.02040 1.66447 A37 1.59275 -0.00127 0.00000 -0.02482 -0.02441 1.56834 A38 1.45320 -0.00069 0.00000 -0.03077 -0.03050 1.42270 A39 2.10400 0.00039 0.00000 0.00748 0.00754 2.11155 A40 2.02274 -0.00045 0.00000 -0.00145 -0.00143 2.02131 A41 1.66093 0.00012 0.00000 0.01480 0.01477 1.67570 A42 2.05078 0.00044 0.00000 0.03213 0.03215 2.08293 A43 2.07168 0.00082 0.00000 0.00785 0.00723 2.07891 A44 1.63008 -0.00108 0.00000 -0.01690 -0.01689 1.61320 A45 1.46572 -0.00138 0.00000 -0.02794 -0.02836 1.43736 A46 1.57843 -0.00058 0.00000 -0.03483 -0.03418 1.54425 A47 1.73750 -0.00014 0.00000 0.00850 0.00875 1.74624 A48 1.62869 -0.00050 0.00000 0.00425 0.00453 1.63321 A49 2.05238 0.00047 0.00000 0.01132 0.01066 2.06303 A50 1.86904 0.00012 0.00000 0.00202 0.00159 1.87063 A51 1.92912 0.00004 0.00000 -0.01509 -0.01503 1.91409 A52 1.33859 -0.00107 0.00000 -0.04200 -0.04178 1.29680 A53 2.32968 0.00039 0.00000 -0.00864 -0.00868 2.32100 A54 2.16914 0.00029 0.00000 0.02028 0.01978 2.18892 A55 1.72302 -0.00043 0.00000 -0.02295 -0.02284 1.70018 A56 1.55216 -0.00102 0.00000 -0.02962 -0.02947 1.52269 A57 1.89149 0.00058 0.00000 0.00180 0.00156 1.89305 A58 2.04348 0.00001 0.00000 0.02346 0.02263 2.06611 A59 0.84006 0.00016 0.00000 0.00250 0.00237 0.84243 A60 0.94590 0.00004 0.00000 0.00449 0.00439 0.95029 A61 1.57607 -0.00021 0.00000 0.01118 0.01105 1.58712 A62 2.43322 -0.00057 0.00000 -0.04483 -0.04459 2.38863 A63 1.80511 0.00007 0.00000 0.01837 0.01834 1.82345 A64 2.18183 0.00034 0.00000 0.02972 0.02980 2.21162 A65 1.51107 -0.00086 0.00000 -0.05763 -0.05674 1.45434 A66 2.17751 0.00029 0.00000 0.01360 0.01258 2.19009 D1 -3.04620 -0.00135 0.00000 -0.06886 -0.06877 -3.11496 D2 0.06516 -0.00137 0.00000 -0.06526 -0.06513 0.00003 D3 -2.09946 0.00089 0.00000 0.06393 0.06389 -2.03557 D4 -2.49330 0.00068 0.00000 0.05829 0.05835 -2.43495 D5 2.45097 0.00218 0.00000 0.10426 0.10413 2.55511 D6 -0.09104 0.00091 0.00000 0.05160 0.05158 -0.03946 D7 1.00858 0.00084 0.00000 0.06778 0.06779 1.07637 D8 0.61474 0.00062 0.00000 0.06214 0.06225 0.67699 D9 -0.72417 0.00213 0.00000 0.10810 0.10803 -0.61614 D10 3.01700 0.00086 0.00000 0.05545 0.05548 3.07248 D11 3.11427 0.00170 0.00000 0.05239 0.05230 -3.11662 D12 1.47151 0.00125 0.00000 0.07572 0.07587 1.54738 D13 -0.01698 0.00131 0.00000 0.05373 0.05366 0.03668 D14 -2.04839 -0.00059 0.00000 -0.00361 -0.00264 -2.05104 D15 1.83142 -0.00068 0.00000 -0.00838 -0.00845 1.82297 D16 2.16989 -0.00065 0.00000 0.00083 0.00106 2.17095 D17 -0.04246 -0.00074 0.00000 -0.01973 -0.01972 -0.06218 D18 -2.61915 -0.00214 0.00000 -0.08058 -0.08119 -2.70034 D19 -1.29850 -0.00111 0.00000 -0.00687 -0.00691 -1.30541 D20 -0.96003 -0.00109 0.00000 0.00233 0.00259 -0.95744 D21 3.11080 -0.00117 0.00000 -0.01823 -0.01818 3.09262 D22 0.53411 -0.00258 0.00000 -0.07908 -0.07965 0.45446 D23 0.30076 -0.00070 0.00000 -0.04089 -0.04096 0.25980 D24 2.36495 -0.00095 0.00000 -0.04733 -0.04739 2.31756 D25 -1.89797 -0.00058 0.00000 -0.03929 -0.03924 -1.93721 D26 -1.73056 -0.00067 0.00000 -0.03393 -0.03387 -1.76443 D27 0.33363 -0.00092 0.00000 -0.04036 -0.04030 0.29333 D28 2.35389 -0.00055 0.00000 -0.03232 -0.03215 2.32175 D29 2.48179 -0.00047 0.00000 -0.02778 -0.02770 2.45408 D30 -1.73721 -0.00072 0.00000 -0.03421 -0.03413 -1.77134 D31 0.28305 -0.00035 0.00000 -0.02617 -0.02598 0.25707 D32 1.59948 0.00105 0.00000 0.01259 0.01253 1.61201 D33 2.04693 -0.00091 0.00000 0.00033 0.00080 2.04773 D34 1.50870 0.00048 0.00000 0.00995 0.01005 1.51875 D35 -2.62484 0.00110 0.00000 0.00880 0.00868 -2.61616 D36 -2.17738 -0.00086 0.00000 -0.00346 -0.00305 -2.18044 D37 -2.71562 0.00053 0.00000 0.00616 0.00620 -2.70942 D38 -0.58932 0.00062 0.00000 0.00400 0.00403 -0.58529 D39 -0.14187 -0.00134 0.00000 -0.00826 -0.00770 -0.14957 D40 -0.68010 0.00005 0.00000 0.00136 0.00155 -0.67855 D41 0.35958 -0.00088 0.00000 0.00574 0.00571 0.36530 D42 3.06499 0.00117 0.00000 0.04130 0.04129 3.10629 D43 -1.33395 0.00024 0.00000 0.01536 0.01527 -1.31868 D44 -1.38201 0.00040 0.00000 0.01580 0.01630 -1.36571 D45 2.53883 -0.00091 0.00000 0.01314 0.01300 2.55184 D46 -1.03894 0.00115 0.00000 0.04870 0.04859 -0.99035 D47 0.84530 0.00022 0.00000 0.02276 0.02256 0.86786 D48 0.79724 0.00037 0.00000 0.02321 0.02359 0.82083 D49 -1.72363 -0.00106 0.00000 0.00869 0.00867 -1.71496 D50 0.98178 0.00099 0.00000 0.04425 0.04425 1.02603 D51 2.86602 0.00007 0.00000 0.01831 0.01823 2.88425 D52 2.81796 0.00022 0.00000 0.01876 0.01925 2.83722 D53 -0.78360 0.00112 0.00000 0.03112 0.03112 -0.75248 D54 2.91121 -0.00100 0.00000 -0.02656 -0.02672 2.88450 D55 1.01393 0.00012 0.00000 0.00836 0.00816 1.02208 D56 1.16927 0.00009 0.00000 0.00911 0.00917 1.17844 D57 -2.97979 0.00104 0.00000 0.03154 0.03163 -2.94816 D58 0.71503 -0.00108 0.00000 -0.02614 -0.02621 0.68882 D59 -1.18226 0.00004 0.00000 0.00878 0.00867 -1.17360 D60 -1.02692 0.00001 0.00000 0.00953 0.00968 -1.01724 D61 1.27316 0.00132 0.00000 0.03791 0.03799 1.31115 D62 -1.31522 -0.00080 0.00000 -0.01977 -0.01984 -1.33506 D63 3.07068 0.00032 0.00000 0.01515 0.01503 3.08571 D64 -3.05716 0.00029 0.00000 0.01590 0.01605 -3.04111 D65 -2.05250 -0.00010 0.00000 0.01447 0.01416 -2.03834 D66 -1.58415 0.00032 0.00000 0.02824 0.02814 -1.55601 D67 2.34779 -0.00034 0.00000 0.00047 0.00005 2.34784 D68 -1.28334 -0.00133 0.00000 -0.03383 -0.03324 -1.31659 D69 0.52972 0.00003 0.00000 0.00462 0.00454 0.53426 D70 0.99806 0.00045 0.00000 0.01840 0.01852 1.01658 D71 -1.35318 -0.00021 0.00000 -0.00937 -0.00956 -1.36275 D72 1.29887 -0.00121 0.00000 -0.04367 -0.04286 1.25601 D73 0.04586 -0.00020 0.00000 -0.00264 -0.00267 0.04319 D74 -2.93717 0.00064 0.00000 0.03005 0.03013 -2.90704 D75 3.04119 -0.00106 0.00000 -0.03905 -0.03916 3.00203 D76 0.05815 -0.00023 0.00000 -0.00636 -0.00635 0.05180 D77 -2.65308 -0.00191 0.00000 -0.05123 -0.05145 -2.70453 D78 -0.08371 -0.00001 0.00000 0.00717 0.00734 -0.07637 D79 1.79002 -0.00134 0.00000 -0.03664 -0.03660 1.75342 D80 1.36467 -0.00155 0.00000 -0.04245 -0.04234 1.32233 D81 0.63579 -0.00100 0.00000 -0.01457 -0.01471 0.62108 D82 -3.07802 0.00089 0.00000 0.04383 0.04408 -3.03394 D83 -1.20429 -0.00043 0.00000 0.00002 0.00013 -1.20416 D84 -1.62964 -0.00064 0.00000 -0.00578 -0.00560 -1.63524 D85 -0.57758 0.00129 0.00000 0.01191 0.01192 -0.56566 D86 3.01216 -0.00050 0.00000 -0.02236 -0.02271 2.98944 D87 1.13342 0.00084 0.00000 0.02008 0.01998 1.15340 D88 1.49037 0.00104 0.00000 0.03410 0.03389 1.52426 D89 2.72253 0.00215 0.00000 0.04459 0.04473 2.76725 D90 0.02907 0.00035 0.00000 0.01032 0.01009 0.03917 D91 -1.84966 0.00169 0.00000 0.05277 0.05279 -1.79687 D92 -1.49271 0.00189 0.00000 0.06679 0.06669 -1.42602 D93 0.75904 0.00010 0.00000 0.00015 -0.00012 0.75892 D94 -1.20284 0.00002 0.00000 -0.00107 -0.00091 -1.20375 D95 2.83513 0.00059 0.00000 0.00765 0.00733 2.84246 D96 0.87325 0.00051 0.00000 0.00643 0.00654 0.87979 D97 -0.94572 -0.00086 0.00000 -0.00437 -0.00383 -0.94956 D98 -0.36448 -0.00007 0.00000 -0.00409 -0.00390 -0.36839 D99 0.99815 -0.00035 0.00000 -0.00498 -0.00497 0.99319 D100 -3.05944 -0.00111 0.00000 -0.01138 -0.01077 -3.07020 D101 -2.47819 -0.00032 0.00000 -0.01110 -0.01084 -2.48903 D102 -1.11556 -0.00061 0.00000 -0.01199 -0.01190 -1.12746 D103 0.08014 -0.00004 0.00000 -0.01872 -0.01884 0.06130 D104 -0.92039 0.00030 0.00000 0.00088 0.00066 -0.91973 D105 -1.73669 0.00021 0.00000 -0.00137 -0.00148 -1.73817 D106 -1.70088 0.00068 0.00000 0.00428 0.00452 -1.69636 D107 2.60278 0.00139 0.00000 0.05149 0.05178 2.65456 D108 1.95614 -0.00013 0.00000 -0.01456 -0.01460 1.94154 D109 0.95561 0.00021 0.00000 0.00504 0.00490 0.96051 D110 0.13931 0.00012 0.00000 0.00279 0.00276 0.14207 D111 0.17512 0.00059 0.00000 0.00844 0.00876 0.18388 D112 -1.80440 0.00131 0.00000 0.05565 0.05602 -1.74838 D113 2.03528 -0.00040 0.00000 -0.01599 -0.01622 2.01906 D114 1.03474 -0.00006 0.00000 0.00361 0.00329 1.03803 D115 0.21845 -0.00015 0.00000 0.00136 0.00114 0.21958 D116 0.25425 0.00032 0.00000 0.00702 0.00715 0.26140 D117 -1.72527 0.00104 0.00000 0.05422 0.05440 -1.67087 D118 -2.41135 -0.00149 0.00000 -0.07128 -0.07157 -2.48292 D119 2.87130 -0.00116 0.00000 -0.05169 -0.05206 2.81924 D120 2.05501 -0.00124 0.00000 -0.05394 -0.05421 2.00080 D121 2.09081 -0.00077 0.00000 -0.04828 -0.04820 2.04261 D122 0.11129 -0.00006 0.00000 -0.00108 -0.00094 0.11035 Item Value Threshold Converged? Maximum Force 0.008761 0.000450 NO RMS Force 0.001141 0.000300 NO Maximum Displacement 0.160595 0.001800 NO RMS Displacement 0.027679 0.001200 NO Predicted change in Energy=-5.059634D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.964903 -0.351700 2.635442 2 6 0 2.053113 1.787561 3.437014 3 8 0 1.519360 0.953577 2.450571 4 8 0 1.788833 2.940558 3.491122 5 8 0 1.661604 -1.235580 1.898248 6 6 0 4.656467 1.434276 1.968707 7 6 0 4.755060 -0.085291 1.638832 8 1 0 3.696107 1.829837 1.680519 9 1 0 5.387614 1.968008 1.371319 10 1 0 3.970244 -0.392664 0.964948 11 1 0 5.699397 -0.272723 1.138563 12 6 0 5.571732 -0.531445 3.933683 13 1 0 5.951663 -1.238680 4.645453 14 6 0 5.688856 0.836097 4.185243 15 1 0 6.193260 1.174635 5.069418 16 6 0 4.784344 -0.948983 2.891065 17 1 0 4.605123 -1.998678 2.746695 18 6 0 4.970929 1.724054 3.428988 19 1 0 4.953577 2.760076 3.714822 20 6 0 2.852732 -0.348621 3.834739 21 1 0 2.860362 -1.212910 4.457834 22 6 0 2.936888 0.952461 4.274789 23 1 0 3.115220 1.255126 5.281946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.286206 0.000000 3 O 1.391559 1.397674 0.000000 4 O 3.406194 1.184135 2.259083 0.000000 5 O 1.190248 3.414742 2.262234 4.471417 0.000000 6 C 3.298298 3.009682 3.210094 3.579100 4.012767 7 C 2.974758 3.747205 3.493984 4.624418 3.310579 8 H 2.944155 2.405512 2.469623 2.854764 3.685565 9 H 4.323657 3.926646 4.142130 4.288431 4.942042 10 H 2.610292 3.813120 3.166429 4.717042 2.628949 11 H 4.024094 4.777346 4.549493 5.581417 4.219951 12 C 3.837572 4.243247 4.563621 5.153736 4.464068 13 H 4.552047 5.081058 5.410066 6.010629 5.094287 14 C 4.204827 3.831938 4.517475 4.485614 5.073554 15 H 5.112039 4.492353 5.362142 5.000848 6.033354 16 C 2.893327 3.904658 3.804456 4.945875 3.289275 17 H 3.113788 4.617889 4.280822 5.734258 3.156974 18 C 3.738270 2.918518 3.669368 3.407268 4.696193 19 H 4.447515 3.071751 4.081129 3.177770 5.486556 20 C 1.492167 2.315350 2.321535 3.473997 2.440386 21 H 2.205593 3.270558 3.243618 4.397045 2.826485 22 C 2.309339 1.476589 2.310229 2.425839 3.473013 23 H 3.302893 2.194387 3.264106 2.794108 4.445901 6 7 8 9 10 6 C 0.000000 7 C 1.558082 0.000000 8 H 1.077874 2.188798 0.000000 9 H 1.084582 2.165115 1.725078 0.000000 10 H 2.194572 1.079136 2.350895 2.783316 0.000000 11 H 2.165799 1.084976 2.954259 2.274260 1.741981 12 C 2.926244 2.476358 3.764356 3.584254 3.376005 13 H 3.998399 3.435395 4.826403 4.617462 4.264725 14 C 2.517275 2.864461 3.351449 3.047973 3.851464 15 H 3.470382 3.927435 4.260246 3.867098 4.923911 16 C 2.558714 1.521482 3.220485 3.344009 2.163833 17 H 3.520380 2.216054 4.076834 4.270662 2.481325 18 C 1.521604 2.554405 2.166450 2.113562 3.399023 19 H 2.212450 3.527783 2.566118 2.511527 4.297502 20 C 3.148691 2.917225 3.177675 4.226208 3.080012 21 H 4.053312 3.578851 4.203600 5.102138 3.755648 22 C 2.916696 3.366147 2.841908 3.932879 3.719171 23 H 3.658564 4.214033 3.692966 4.578753 4.699229 11 12 13 14 15 11 H 0.000000 12 C 2.809970 0.000000 13 H 3.646229 1.072914 0.000000 14 C 3.242198 1.395411 2.141392 0.000000 15 H 4.217862 2.141704 2.462154 1.072752 0.000000 16 C 2.089477 1.371631 2.127072 2.383180 3.352613 17 H 2.600471 2.120389 2.448683 3.358549 4.241124 18 C 3.124712 2.388086 3.349540 1.369601 2.118246 19 H 4.048608 3.356207 4.225198 2.112729 2.425978 20 C 3.921559 2.726935 3.324580 3.093543 3.873482 21 H 4.467844 2.844407 3.097096 3.503300 4.145191 22 C 4.355278 3.043145 3.745311 2.755882 3.359279 23 H 5.116631 3.323266 3.830091 2.828771 3.086418 16 17 18 19 20 16 C 0.000000 17 H 1.074627 0.000000 18 C 2.733002 3.802377 0.000000 19 H 3.803200 4.868720 1.074869 0.000000 20 C 2.232057 2.641477 2.991215 3.753921 0.000000 21 H 2.495221 2.567024 3.760156 4.551729 1.065505 22 C 2.990531 3.718508 2.334108 2.765515 1.376059 23 H 3.655186 4.385721 2.664020 2.846105 2.176077 21 22 23 21 H 0.000000 22 C 2.174441 0.000000 23 H 2.614444 1.066665 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.316067 1.234478 -0.221199 2 6 0 -1.621378 -1.030757 -0.173975 3 8 0 -2.059484 0.196288 0.331907 4 8 0 -2.129147 -2.053515 0.139572 5 8 0 -1.492640 2.371985 0.081440 6 6 0 0.819152 -0.572410 1.526589 7 6 0 1.218310 0.917095 1.303724 8 1 0 -0.230859 -0.660343 1.753650 9 1 0 1.342947 -0.945935 2.399765 10 1 0 0.453397 1.587027 1.665156 11 1 0 2.120358 1.124576 1.869791 12 6 0 2.359143 0.296863 -0.804869 13 1 0 2.962773 0.599366 -1.638696 14 6 0 2.194368 -1.060154 -0.524645 15 1 0 2.703629 -1.793418 -1.119434 16 6 0 1.576173 1.210052 -0.145765 17 1 0 1.621446 2.247576 -0.422022 18 6 0 1.218119 -1.453314 0.351808 19 1 0 1.000920 -2.500718 0.457232 20 6 0 -0.326107 0.619758 -1.153219 21 1 0 -0.057648 1.160715 -2.031056 22 6 0 -0.487418 -0.744596 -1.075398 23 1 0 -0.272568 -1.438996 -1.856053 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2125650 0.8748738 0.6722707 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 820.3339588796 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) = -605.600231914 A.U. after 14 cycles Convg = 0.8714D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002336377 0.000471259 -0.000026742 2 6 0.003711666 -0.008854843 -0.001827467 3 8 0.004104886 -0.000471062 -0.002439136 4 8 -0.004163433 0.013363129 0.001528447 5 8 -0.002188165 -0.002506076 -0.000339872 6 6 -0.001336752 -0.002638713 -0.000008381 7 6 -0.000832640 0.001608074 0.001197925 8 1 -0.000121607 0.000569277 0.000361001 9 1 0.001070565 -0.000294961 0.000926340 10 1 -0.000944615 -0.000399183 0.000684856 11 1 -0.000554054 0.000121777 -0.001098274 12 6 0.001905163 -0.000831347 -0.001054951 13 1 -0.001295639 0.000227820 0.001102298 14 6 0.002367627 0.000154470 -0.001043606 15 1 -0.002037327 -0.000447017 0.001433444 16 6 0.000828607 0.000406759 0.000156179 17 1 -0.001745097 0.000816123 0.000635314 18 6 -0.001763671 0.000697551 0.000361363 19 1 -0.002997663 -0.000715524 0.000477358 20 6 -0.004903031 0.001275136 0.000528974 21 1 0.004655070 -0.000901194 -0.001693838 22 6 -0.001051171 -0.002603615 0.003033346 23 1 0.004954904 0.000952161 -0.002894579 ------------------------------------------------------------------- Cartesian Forces: Max 0.013363129 RMS 0.002678129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011186046 RMS 0.001027809 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03939 0.00023 0.00057 0.00262 0.00421 Eigenvalues --- 0.00538 0.00739 0.00935 0.01246 0.01383 Eigenvalues --- 0.01480 0.01524 0.01710 0.02034 0.02328 Eigenvalues --- 0.02339 0.02760 0.03056 0.03182 0.03299 Eigenvalues --- 0.03430 0.03873 0.04058 0.04229 0.04531 Eigenvalues --- 0.05390 0.06197 0.06421 0.06666 0.07118 Eigenvalues --- 0.07164 0.08536 0.08954 0.10211 0.12775 Eigenvalues --- 0.14132 0.14189 0.14786 0.16500 0.17476 Eigenvalues --- 0.18631 0.19511 0.21158 0.22532 0.23973 Eigenvalues --- 0.25240 0.29627 0.29783 0.30685 0.31534 Eigenvalues --- 0.31734 0.33007 0.39933 0.40160 0.40229 Eigenvalues --- 0.40489 0.40834 0.42690 0.46685 0.51115 Eigenvalues --- 0.54289 0.57344 0.66425 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R29 R24 1 0.44428 0.38002 0.29663 0.25939 0.25359 R28 D77 D89 D5 D118 1 0.21657 -0.13495 0.13397 0.12447 -0.12308 RFO step: Lambda0=8.750301871D-06 Lambda=-5.20979753D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.644 Iteration 1 RMS(Cart)= 0.02355467 RMS(Int)= 0.00044738 Iteration 2 RMS(Cart)= 0.00048518 RMS(Int)= 0.00016164 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00016164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62966 0.00011 0.00000 0.00349 0.00369 2.63336 R2 2.24924 0.00263 0.00000 0.00302 0.00302 2.25226 R3 2.81979 -0.00041 0.00000 -0.01303 -0.01277 2.80701 R4 2.64122 0.00111 0.00000 -0.00402 -0.00414 2.63708 R5 2.23769 0.01119 0.00000 0.02750 0.02751 2.26520 R6 4.54576 -0.00262 0.00000 -0.09336 -0.09344 4.45232 R7 2.79035 0.00115 0.00000 0.01069 0.01042 2.80077 R8 5.39472 0.00250 0.00000 -0.03953 -0.03943 5.35530 R9 2.94435 -0.00079 0.00000 -0.00309 -0.00330 2.94105 R10 2.03689 0.00015 0.00000 -0.00606 -0.00607 2.03082 R11 2.04956 0.00007 0.00000 -0.00036 -0.00036 2.04921 R12 2.87541 -0.00030 0.00000 0.00509 0.00497 2.88038 R13 2.03927 0.00037 0.00000 0.00151 0.00151 2.04078 R14 2.05031 0.00000 0.00000 0.00026 0.00026 2.05056 R15 2.87518 -0.00017 0.00000 -0.00570 -0.00579 2.86939 R16 5.37043 -0.00023 0.00000 -0.03936 -0.03943 5.33100 R17 2.02751 0.00012 0.00000 0.00007 0.00007 2.02759 R18 2.63695 0.00018 0.00000 -0.00285 -0.00266 2.63428 R19 2.59201 0.00015 0.00000 -0.00104 -0.00095 2.59106 R20 2.02721 0.00008 0.00000 0.00030 0.00030 2.02751 R21 2.58817 0.00082 0.00000 0.00410 0.00419 2.59236 R22 2.03075 0.00012 0.00000 -0.00122 -0.00119 2.02957 R23 4.21798 -0.00066 0.00000 0.03007 0.03003 4.24800 R24 4.71528 -0.00134 0.00000 -0.01683 -0.01678 4.69850 R25 4.99167 -0.00122 0.00000 0.00224 0.00215 4.99382 R26 2.03121 -0.00006 0.00000 -0.00089 -0.00105 2.03016 R27 4.41082 -0.00085 0.00000 -0.10676 -0.10669 4.30413 R28 5.03427 -0.00226 0.00000 -0.16170 -0.16154 4.87273 R29 5.22607 -0.00143 0.00000 -0.15436 -0.15434 5.07172 R30 2.01351 0.00021 0.00000 -0.00168 -0.00166 2.01185 R31 2.60037 -0.00020 0.00000 -0.00085 -0.00087 2.59950 R32 2.01571 -0.00072 0.00000 -0.00640 -0.00652 2.00919 A1 2.13257 0.00050 0.00000 -0.00100 -0.00088 2.13169 A2 1.87061 -0.00060 0.00000 -0.00205 -0.00229 1.86833 A3 2.27963 0.00009 0.00000 0.00318 0.00329 2.28292 A4 2.12707 -0.00016 0.00000 0.00696 0.00732 2.13439 A5 1.32427 -0.00058 0.00000 -0.03808 -0.03812 1.28616 A6 1.86663 -0.00088 0.00000 -0.00878 -0.00911 1.85752 A7 2.28941 0.00103 0.00000 0.00183 0.00179 2.29121 A8 1.92161 0.00070 0.00000 0.00580 0.00491 1.92652 A9 1.93658 0.00022 0.00000 -0.00092 -0.00096 1.93562 A10 1.89723 0.00002 0.00000 0.00042 0.00048 1.89771 A11 1.95610 -0.00006 0.00000 0.00436 0.00411 1.96021 A12 1.84707 -0.00026 0.00000 0.00937 0.00931 1.85638 A13 1.95071 0.00005 0.00000 -0.00942 -0.00923 1.94147 A14 1.87084 0.00001 0.00000 -0.00334 -0.00324 1.86760 A15 1.94334 0.00004 0.00000 0.00090 0.00092 1.94425 A16 1.89777 -0.00023 0.00000 0.00076 0.00083 1.89860 A17 1.96124 0.00041 0.00000 0.00108 0.00086 1.96210 A18 1.87114 0.00003 0.00000 -0.00288 -0.00289 1.86825 A19 1.94579 -0.00031 0.00000 -0.00740 -0.00731 1.93848 A20 1.83866 0.00005 0.00000 0.00794 0.00797 1.84663 A21 1.98982 -0.00015 0.00000 -0.00650 -0.00658 1.98324 A22 2.17544 0.00117 0.00000 -0.00044 -0.00028 2.17517 A23 0.87976 0.00228 0.00000 0.01434 0.01442 0.89418 A24 1.45117 -0.00046 0.00000 -0.01297 -0.01299 1.43818 A25 2.09058 -0.00001 0.00000 -0.00216 -0.00238 2.08820 A26 2.10237 0.00028 0.00000 -0.00219 -0.00240 2.09997 A27 2.07550 -0.00038 0.00000 -0.00119 -0.00128 2.07422 A28 2.09131 -0.00015 0.00000 -0.00279 -0.00295 2.08836 A29 2.08500 0.00000 0.00000 -0.00038 -0.00044 2.08456 A30 2.09091 0.00004 0.00000 -0.00193 -0.00212 2.08879 A31 2.05314 0.00036 0.00000 0.01032 0.01015 2.06330 A32 2.02719 0.00004 0.00000 0.00221 0.00170 2.02889 A33 1.75038 -0.00052 0.00000 -0.02610 -0.02600 1.72438 A34 2.16759 -0.00024 0.00000 -0.02470 -0.02475 2.14284 A35 2.08887 0.00001 0.00000 0.00712 0.00690 2.09577 A36 1.66447 0.00011 0.00000 0.00125 0.00124 1.66571 A37 1.56834 -0.00033 0.00000 -0.00055 -0.00041 1.56792 A38 1.42270 -0.00027 0.00000 -0.01280 -0.01280 1.40990 A39 2.11155 0.00016 0.00000 -0.00720 -0.00742 2.10413 A40 2.02131 -0.00010 0.00000 0.00190 0.00208 2.02339 A41 1.67570 -0.00008 0.00000 0.01070 0.01064 1.68634 A42 2.08293 0.00000 0.00000 0.02463 0.02478 2.10770 A43 2.07891 0.00022 0.00000 0.00746 0.00749 2.08640 A44 1.61320 -0.00023 0.00000 0.01550 0.01564 1.62884 A45 1.43736 -0.00034 0.00000 0.01049 0.01043 1.44779 A46 1.54425 -0.00026 0.00000 -0.03898 -0.03888 1.50537 A47 1.74624 -0.00085 0.00000 -0.00980 -0.00973 1.73651 A48 1.63321 -0.00117 0.00000 -0.00837 -0.00811 1.62510 A49 2.06303 0.00017 0.00000 0.01601 0.01558 2.07861 A50 1.87063 0.00095 0.00000 0.00420 0.00369 1.87432 A51 1.91409 -0.00005 0.00000 -0.01370 -0.01369 1.90041 A52 1.29680 -0.00031 0.00000 -0.02130 -0.02122 1.27559 A53 2.32100 0.00013 0.00000 -0.01283 -0.01286 2.30813 A54 2.18892 -0.00035 0.00000 0.00923 0.00879 2.19771 A55 1.70018 -0.00063 0.00000 -0.01636 -0.01627 1.68391 A56 1.52269 -0.00062 0.00000 -0.02328 -0.02317 1.49952 A57 1.89305 -0.00019 0.00000 -0.00072 -0.00069 1.89236 A58 2.06611 0.00074 0.00000 0.00772 0.00708 2.07319 A59 0.84243 0.00005 0.00000 0.00755 0.00760 0.85002 A60 0.95029 -0.00005 0.00000 0.01077 0.01090 0.96119 A61 1.58712 0.00020 0.00000 0.01040 0.01022 1.59734 A62 2.38863 -0.00055 0.00000 -0.02679 -0.02662 2.36202 A63 1.82345 0.00013 0.00000 0.01794 0.01787 1.84132 A64 2.21162 0.00025 0.00000 0.03247 0.03262 2.24424 A65 1.45434 -0.00057 0.00000 -0.04070 -0.04060 1.41373 A66 2.19009 0.00009 0.00000 0.01145 0.01146 2.20155 D1 -3.11496 -0.00070 0.00000 -0.06128 -0.06140 3.10682 D2 0.00003 -0.00078 0.00000 -0.05660 -0.05672 -0.05669 D3 -2.03557 0.00058 0.00000 0.04862 0.04857 -1.98700 D4 -2.43495 0.00055 0.00000 0.04795 0.04786 -2.38709 D5 2.55511 0.00156 0.00000 0.07811 0.07824 2.63335 D6 -0.03946 0.00049 0.00000 0.03086 0.03071 -0.00875 D7 1.07637 0.00051 0.00000 0.05374 0.05371 1.13007 D8 0.67699 0.00047 0.00000 0.05307 0.05300 0.72998 D9 -0.61614 0.00148 0.00000 0.08323 0.08338 -0.53276 D10 3.07248 0.00041 0.00000 0.03598 0.03584 3.10832 D11 -3.11662 0.00023 0.00000 0.06010 0.06003 -3.05659 D12 1.54738 0.00141 0.00000 0.06532 0.06570 1.61308 D13 0.03668 0.00072 0.00000 0.05928 0.05914 0.09582 D14 -2.05104 0.00154 0.00000 0.00980 0.01051 -2.04053 D15 1.82297 -0.00051 0.00000 -0.02579 -0.02572 1.79726 D16 2.17095 -0.00036 0.00000 -0.01289 -0.01248 2.15847 D17 -0.06218 -0.00036 0.00000 -0.03860 -0.03850 -0.10068 D18 -2.70034 -0.00145 0.00000 -0.07344 -0.07350 -2.77384 D19 -1.30541 0.00006 0.00000 -0.02676 -0.02676 -1.33217 D20 -0.95744 0.00021 0.00000 -0.01386 -0.01352 -0.97096 D21 3.09262 0.00021 0.00000 -0.03958 -0.03954 3.05308 D22 0.45446 -0.00088 0.00000 -0.07441 -0.07454 0.37992 D23 0.25980 -0.00076 0.00000 -0.04495 -0.04501 0.21479 D24 2.31756 -0.00084 0.00000 -0.04747 -0.04749 2.27007 D25 -1.93721 -0.00069 0.00000 -0.03663 -0.03666 -1.97387 D26 -1.76443 -0.00058 0.00000 -0.05602 -0.05603 -1.82046 D27 0.29333 -0.00066 0.00000 -0.05854 -0.05852 0.23481 D28 2.32175 -0.00051 0.00000 -0.04770 -0.04769 2.27406 D29 2.45408 -0.00057 0.00000 -0.05478 -0.05482 2.39927 D30 -1.77134 -0.00065 0.00000 -0.05731 -0.05730 -1.82864 D31 0.25707 -0.00050 0.00000 -0.04646 -0.04647 0.21060 D32 1.61201 -0.00044 0.00000 0.00656 0.00662 1.61863 D33 2.04773 0.00164 0.00000 0.01204 0.01194 2.05967 D34 1.51875 -0.00022 0.00000 0.00502 0.00504 1.52379 D35 -2.61616 -0.00045 0.00000 0.01203 0.01214 -2.60402 D36 -2.18044 0.00163 0.00000 0.01751 0.01746 -2.16298 D37 -2.70942 -0.00023 0.00000 0.01049 0.01056 -2.69886 D38 -0.58529 -0.00057 0.00000 0.00869 0.00893 -0.57636 D39 -0.14957 0.00152 0.00000 0.01417 0.01425 -0.13531 D40 -0.67855 -0.00035 0.00000 0.00716 0.00735 -0.67119 D41 0.36530 0.00003 0.00000 0.03773 0.03775 0.40304 D42 3.10629 0.00081 0.00000 0.04534 0.04536 -3.13153 D43 -1.31868 0.00032 0.00000 0.01411 0.01416 -1.30453 D44 -1.36571 0.00039 0.00000 0.01121 0.01126 -1.35445 D45 2.55184 0.00032 0.00000 0.03255 0.03247 2.58431 D46 -0.99035 0.00110 0.00000 0.04016 0.04009 -0.95027 D47 0.86786 0.00061 0.00000 0.00893 0.00888 0.87674 D48 0.82083 0.00067 0.00000 0.00603 0.00599 0.82682 D49 -1.71496 0.00004 0.00000 0.03682 0.03684 -1.67812 D50 1.02603 0.00081 0.00000 0.04443 0.04446 1.07049 D51 2.88425 0.00032 0.00000 0.01320 0.01325 2.89750 D52 2.83722 0.00039 0.00000 0.01030 0.01036 2.84758 D53 -0.75248 0.00046 0.00000 0.02972 0.02974 -0.72274 D54 2.88450 -0.00036 0.00000 -0.01176 -0.01178 2.87272 D55 1.02208 0.00039 0.00000 0.01927 0.01908 1.04116 D56 1.17844 0.00012 0.00000 0.01831 0.01825 1.19669 D57 -2.94816 0.00033 0.00000 0.03354 0.03361 -2.91455 D58 0.68882 -0.00048 0.00000 -0.00794 -0.00791 0.68090 D59 -1.17360 0.00027 0.00000 0.02309 0.02295 -1.15065 D60 -1.01724 0.00000 0.00000 0.02213 0.02212 -0.99512 D61 1.31115 0.00043 0.00000 0.03608 0.03615 1.34730 D62 -1.33506 -0.00039 0.00000 -0.00540 -0.00537 -1.34043 D63 3.08571 0.00036 0.00000 0.02563 0.02549 3.11120 D64 -3.04111 0.00009 0.00000 0.02467 0.02466 -3.01645 D65 -2.03834 0.00058 0.00000 0.00864 0.00842 -2.02992 D66 -1.55601 0.00080 0.00000 0.02388 0.02382 -1.53219 D67 2.34784 0.00061 0.00000 -0.00406 -0.00434 2.34350 D68 -1.31659 0.00023 0.00000 -0.00470 -0.00498 -1.32156 D69 0.53426 0.00027 0.00000 0.00836 0.00832 0.54258 D70 1.01658 0.00048 0.00000 0.02360 0.02373 1.04031 D71 -1.36275 0.00029 0.00000 -0.00434 -0.00443 -1.36718 D72 1.25601 -0.00009 0.00000 -0.00498 -0.00507 1.25094 D73 0.04319 -0.00022 0.00000 -0.00331 -0.00328 0.03991 D74 -2.90704 0.00046 0.00000 0.02717 0.02716 -2.87988 D75 3.00203 -0.00094 0.00000 -0.03757 -0.03749 2.96454 D76 0.05180 -0.00026 0.00000 -0.00709 -0.00706 0.04474 D77 -2.70453 -0.00110 0.00000 -0.03467 -0.03471 -2.73924 D78 -0.07637 -0.00024 0.00000 0.00694 0.00699 -0.06938 D79 1.75342 -0.00065 0.00000 -0.00769 -0.00771 1.74570 D80 1.32233 -0.00075 0.00000 -0.00889 -0.00881 1.31351 D81 0.62108 -0.00035 0.00000 -0.00017 -0.00026 0.62082 D82 -3.03394 0.00051 0.00000 0.04144 0.04144 -2.99250 D83 -1.20416 0.00010 0.00000 0.02680 0.02673 -1.17742 D84 -1.63524 0.00001 0.00000 0.02560 0.02564 -1.60961 D85 -0.56566 0.00039 0.00000 -0.00947 -0.00936 -0.57502 D86 2.98944 -0.00033 0.00000 -0.01594 -0.01588 2.97357 D87 1.15340 0.00018 0.00000 0.01165 0.01159 1.16500 D88 1.52426 0.00021 0.00000 0.02473 0.02483 1.54908 D89 2.76725 0.00110 0.00000 0.02110 0.02117 2.78843 D90 0.03917 0.00037 0.00000 0.01463 0.01466 0.05383 D91 -1.79687 0.00089 0.00000 0.04221 0.04213 -1.75474 D92 -1.42602 0.00092 0.00000 0.05530 0.05536 -1.37066 D93 0.75892 0.00065 0.00000 -0.01233 -0.01256 0.74636 D94 -1.20375 0.00000 0.00000 -0.00786 -0.00777 -1.21152 D95 2.84246 0.00095 0.00000 -0.00678 -0.00705 2.83541 D96 0.87979 0.00030 0.00000 -0.00230 -0.00226 0.87753 D97 -0.94956 0.00034 0.00000 -0.00085 -0.00067 -0.95023 D98 -0.36839 -0.00022 0.00000 -0.00345 -0.00340 -0.37178 D99 0.99319 -0.00004 0.00000 -0.00266 -0.00264 0.99054 D100 -3.07020 0.00022 0.00000 0.00289 0.00301 -3.06720 D101 -2.48903 -0.00033 0.00000 0.00029 0.00028 -2.48876 D102 -1.12746 -0.00016 0.00000 0.00108 0.00103 -1.12643 D103 0.06130 -0.00004 0.00000 0.00501 0.00502 0.06632 D104 -0.91973 0.00077 0.00000 0.02372 0.02378 -0.89594 D105 -1.73817 0.00067 0.00000 0.01616 0.01614 -1.72203 D106 -1.69636 0.00082 0.00000 0.02111 0.02129 -1.67507 D107 2.65456 0.00137 0.00000 0.04121 0.04128 2.69585 D108 1.94154 -0.00059 0.00000 -0.01027 -0.01037 1.93117 D109 0.96051 0.00022 0.00000 0.00844 0.00840 0.96891 D110 0.14207 0.00013 0.00000 0.00088 0.00075 0.14282 D111 0.18388 0.00027 0.00000 0.00583 0.00591 0.18979 D112 -1.74838 0.00083 0.00000 0.02593 0.02590 -1.72248 D113 2.01906 -0.00068 0.00000 -0.01229 -0.01228 2.00677 D114 1.03803 0.00013 0.00000 0.00642 0.00648 1.04451 D115 0.21958 0.00003 0.00000 -0.00114 -0.00116 0.21842 D116 0.26140 0.00018 0.00000 0.00381 0.00399 0.26539 D117 -1.67087 0.00073 0.00000 0.02391 0.02398 -1.64689 D118 -2.48292 -0.00146 0.00000 -0.04915 -0.04923 -2.53215 D119 2.81924 -0.00065 0.00000 -0.03044 -0.03046 2.78878 D120 2.00080 -0.00075 0.00000 -0.03800 -0.03811 1.96269 D121 2.04261 -0.00060 0.00000 -0.03305 -0.03295 2.00965 D122 0.11035 -0.00005 0.00000 -0.01295 -0.01297 0.09738 Item Value Threshold Converged? Maximum Force 0.011186 0.000450 NO RMS Force 0.001028 0.000300 NO Maximum Displacement 0.141785 0.001800 NO RMS Displacement 0.023516 0.001200 NO Predicted change in Energy=-2.830412D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.985808 -0.352094 2.630621 2 6 0 2.085939 1.797427 3.413737 3 8 0 1.594389 0.966357 2.406228 4 8 0 1.805351 2.961059 3.477754 5 8 0 1.650468 -1.243654 1.914265 6 6 0 4.643075 1.429809 1.977874 7 6 0 4.733331 -0.087091 1.641650 8 1 0 3.689203 1.830783 1.687623 9 1 0 5.387722 1.960579 1.395042 10 1 0 3.923420 -0.396845 0.997950 11 1 0 5.656615 -0.270998 1.102027 12 6 0 5.589931 -0.531157 3.927136 13 1 0 5.964484 -1.236444 4.643730 14 6 0 5.678419 0.834475 4.192580 15 1 0 6.153341 1.170330 5.094127 16 6 0 4.802608 -0.953159 2.886927 17 1 0 4.609679 -2.000562 2.748354 18 6 0 4.938775 1.715807 3.445544 19 1 0 4.883009 2.746365 3.743864 20 6 0 2.855738 -0.349166 3.834635 21 1 0 2.888457 -1.216043 4.451794 22 6 0 2.955814 0.953077 4.266393 23 1 0 3.161814 1.270136 5.260106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289921 0.000000 3 O 1.393512 1.395483 0.000000 4 O 3.424497 1.198694 2.274095 0.000000 5 O 1.191846 3.418511 2.264800 4.488663 0.000000 6 C 3.265323 2.955637 3.113320 3.556268 4.013371 7 C 2.932095 3.701403 3.398130 4.608206 3.303938 8 H 2.925023 2.356064 2.377366 2.833900 3.695940 9 H 4.295130 3.873437 4.049734 4.262866 4.950128 10 H 2.534158 3.745288 3.044002 4.680935 2.592880 11 H 3.977186 4.729916 4.442259 5.560800 4.201786 12 C 3.834412 4.238377 4.529907 5.169193 4.480922 13 H 4.545827 5.075466 5.381122 6.023032 5.104974 14 C 4.181273 3.799972 4.459568 4.475934 5.072842 15 H 5.074936 4.445303 5.296268 4.972362 6.017865 16 C 2.891598 3.901735 3.769388 4.965252 3.311562 17 H 3.100969 4.608331 4.244011 5.745777 3.166314 18 C 3.695989 2.854180 3.581448 3.371948 4.681473 19 H 4.385605 2.972047 3.971488 3.096592 5.451330 20 C 1.485408 2.318966 2.315588 3.491169 2.437335 21 H 2.208586 3.286730 3.259114 4.423805 2.823549 22 C 2.306541 1.482104 2.305183 2.444894 3.473047 23 H 3.305875 2.201051 3.270126 2.806420 4.449489 6 7 8 9 10 6 C 0.000000 7 C 1.556335 0.000000 8 H 1.074662 2.184161 0.000000 9 H 1.084394 2.163792 1.728414 0.000000 10 H 2.194269 1.079932 2.343679 2.803446 0.000000 11 H 2.164974 1.085112 2.937876 2.266737 1.740872 12 C 2.922592 2.480807 3.769210 3.558249 3.372748 13 H 3.995223 3.442271 4.829425 4.594299 4.261758 14 C 2.516204 2.872232 3.350286 3.029660 3.847315 15 H 3.472645 3.939179 4.255872 3.859262 4.920087 16 C 2.555458 1.518416 3.229293 3.325350 2.156546 17 H 3.515991 2.213923 4.080641 4.257634 2.471189 18 C 1.524234 2.558649 2.159846 2.113298 3.388947 19 H 2.215764 3.531314 2.547860 2.527679 4.282595 20 C 3.131595 2.898832 3.171199 4.206838 3.031336 21 H 4.024860 3.546125 4.191060 5.067642 3.697468 22 C 2.882958 3.336284 2.821043 3.895369 3.666233 23 H 3.604536 4.171925 3.654463 4.513325 4.639487 11 12 13 14 15 11 H 0.000000 12 C 2.837846 0.000000 13 H 3.683820 1.072952 0.000000 14 C 3.282387 1.394002 2.138708 0.000000 15 H 4.273292 2.138775 2.455827 1.072911 0.000000 16 C 2.092974 1.371130 2.125220 2.380632 3.347450 17 H 2.607271 2.123575 2.451901 3.356400 4.235575 18 C 3.155117 2.388469 3.347165 1.371817 2.119090 19 H 4.084391 3.357897 4.223992 2.118808 2.433278 20 C 3.913844 2.741804 3.332596 3.081665 3.843095 21 H 4.447106 2.835895 3.082077 3.472133 4.094733 22 C 4.336577 3.042469 3.740117 2.726187 3.310064 23 H 5.088099 3.304121 3.810226 2.768161 2.997790 16 17 18 19 20 16 C 0.000000 17 H 1.074000 0.000000 18 C 2.730197 3.795494 0.000000 19 H 3.798327 4.857886 1.074316 0.000000 20 C 2.247946 2.642617 2.958809 3.701402 0.000000 21 H 2.486341 2.545542 3.716462 4.492224 1.064628 22 C 2.991205 3.709945 2.277649 2.683840 1.375596 23 H 3.642420 4.370660 2.578536 2.727775 2.178942 21 22 23 21 H 0.000000 22 C 2.178071 0.000000 23 H 2.628532 1.063216 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.287546 1.247651 -0.234324 2 6 0 -1.608766 -1.018877 -0.175984 3 8 0 -2.005072 0.208964 0.355728 4 8 0 -2.148279 -2.048132 0.118001 5 8 0 -1.484194 2.390466 0.040994 6 6 0 0.772603 -0.580964 1.519040 7 6 0 1.180195 0.906715 1.312026 8 1 0 -0.276837 -0.664527 1.734890 9 1 0 1.294796 -0.967515 2.387258 10 1 0 0.396395 1.577943 1.630404 11 1 0 2.049658 1.119352 1.925449 12 6 0 2.383847 0.276336 -0.763605 13 1 0 2.997981 0.572714 -1.591993 14 6 0 2.176094 -1.078429 -0.509266 15 1 0 2.661485 -1.813967 -1.121243 16 6 0 1.601265 1.198285 -0.117406 17 1 0 1.647796 2.234229 -0.396924 18 6 0 1.164533 -1.458361 0.335886 19 1 0 0.901302 -2.497018 0.413697 20 6 0 -0.306177 0.627503 -1.161021 21 1 0 0.005003 1.168647 -2.023438 22 6 0 -0.467873 -0.736078 -1.078768 23 1 0 -0.226269 -1.442926 -1.835354 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2120249 0.8873839 0.6775106 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 822.5267487493 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) = -605.602200587 A.U. after 14 cycles Convg = 0.4250D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000403588 -0.002335523 -0.000396912 2 6 -0.001648744 0.011713958 0.001305574 3 8 -0.000154881 0.001919037 -0.001578810 4 8 0.003260676 -0.014416489 -0.000728561 5 8 -0.000908696 0.000561786 0.000745662 6 6 0.001524923 -0.000450512 0.001725268 7 6 -0.000505470 0.000363579 -0.000235835 8 1 -0.000285002 0.001298761 -0.001799970 9 1 0.000575259 -0.000180255 0.000636164 10 1 0.000210666 0.000035039 0.000286052 11 1 -0.000462276 -0.000044444 -0.000616034 12 6 -0.000091974 -0.001006549 0.000224029 13 1 -0.000244947 0.000180420 0.000486284 14 6 0.002142182 0.001542818 -0.000117200 15 1 -0.000844287 -0.000354581 0.000752169 16 6 -0.001288040 0.000899962 0.000114371 17 1 -0.000378264 0.000250985 0.000380271 18 6 -0.002443648 -0.001493362 -0.001137982 19 1 -0.001472953 -0.000301250 0.000082046 20 6 -0.001634426 -0.000124265 0.000466779 21 1 0.002441653 -0.000408347 -0.001125833 22 6 -0.000084648 0.002072249 0.000373264 23 1 0.001889309 0.000276983 0.000159204 ------------------------------------------------------------------- Cartesian Forces: Max 0.014416489 RMS 0.002495078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011527095 RMS 0.000935596 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03953 -0.00015 0.00065 0.00194 0.00423 Eigenvalues --- 0.00570 0.00814 0.01079 0.01252 0.01458 Eigenvalues --- 0.01481 0.01520 0.01701 0.02034 0.02326 Eigenvalues --- 0.02332 0.02758 0.03052 0.03176 0.03298 Eigenvalues --- 0.03423 0.03872 0.04055 0.04223 0.04509 Eigenvalues --- 0.05336 0.06162 0.06374 0.06647 0.07126 Eigenvalues --- 0.07132 0.08507 0.08928 0.10204 0.12712 Eigenvalues --- 0.13994 0.14093 0.14638 0.16466 0.17405 Eigenvalues --- 0.18574 0.19496 0.21080 0.22392 0.23806 Eigenvalues --- 0.25065 0.29569 0.29702 0.30622 0.31442 Eigenvalues --- 0.31645 0.32961 0.39933 0.40160 0.40229 Eigenvalues --- 0.40489 0.40834 0.42598 0.46697 0.51141 Eigenvalues --- 0.55285 0.57309 0.66455 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R29 R24 1 0.43666 0.39381 0.29286 0.27740 0.25413 R28 D89 D77 D118 D5 1 0.23611 0.13198 -0.13184 -0.11724 0.11475 RFO step: Lambda0=3.477918169D-05 Lambda=-2.91207450D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.412 Iteration 1 RMS(Cart)= 0.02278427 RMS(Int)= 0.00046397 Iteration 2 RMS(Cart)= 0.00040874 RMS(Int)= 0.00020232 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00020232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63336 0.00146 0.00000 0.01003 0.01001 2.64337 R2 2.25226 -0.00061 0.00000 0.00089 0.00089 2.25316 R3 2.80701 0.00071 0.00000 -0.00262 -0.00262 2.80439 R4 2.63708 0.00027 0.00000 -0.00103 -0.00105 2.63603 R5 2.26520 -0.01153 0.00000 -0.02176 -0.02211 2.24310 R6 4.45232 0.00162 0.00000 0.05214 0.05259 4.50490 R7 2.80077 -0.00054 0.00000 -0.00166 -0.00192 2.79885 R8 5.35530 -0.00330 0.00000 -0.01608 -0.01602 5.33928 R9 2.94105 -0.00045 0.00000 0.01228 0.01223 2.95328 R10 2.03082 0.00047 0.00000 0.00921 0.00989 2.04070 R11 2.04921 -0.00004 0.00000 -0.00024 -0.00024 2.04897 R12 2.88038 -0.00067 0.00000 -0.00431 -0.00397 2.87642 R13 2.04078 -0.00034 0.00000 -0.00007 -0.00007 2.04071 R14 2.05056 -0.00008 0.00000 0.00018 0.00018 2.05074 R15 2.86939 0.00035 0.00000 -0.00327 -0.00338 2.86601 R16 5.33100 0.00027 0.00000 0.09704 0.09672 5.42771 R17 2.02759 0.00012 0.00000 0.00019 0.00019 2.02778 R18 2.63428 0.00060 0.00000 0.00139 0.00152 2.63580 R19 2.59106 0.00060 0.00000 -0.00511 -0.00502 2.58604 R20 2.02751 0.00015 0.00000 0.00029 0.00029 2.02779 R21 2.59236 0.00035 0.00000 0.00011 0.00015 2.59251 R22 2.02957 0.00007 0.00000 0.00051 0.00050 2.03006 R23 4.24800 -0.00029 0.00000 0.08286 0.08256 4.33056 R24 4.69850 -0.00096 0.00000 0.03891 0.03896 4.73746 R25 4.99382 -0.00052 0.00000 0.06376 0.06374 5.05756 R26 2.03016 0.00039 0.00000 -0.00094 -0.00109 2.02907 R27 4.30413 -0.00064 0.00000 -0.08743 -0.08746 4.21667 R28 4.87273 -0.00062 0.00000 -0.12754 -0.12743 4.74529 R29 5.07172 -0.00100 0.00000 -0.12905 -0.12908 4.94264 R30 2.01185 -0.00012 0.00000 -0.00247 -0.00245 2.00941 R31 2.59950 0.00028 0.00000 -0.00323 -0.00326 2.59624 R32 2.00919 0.00054 0.00000 0.00109 0.00101 2.01020 A1 2.13169 -0.00040 0.00000 -0.00390 -0.00390 2.12779 A2 1.86833 -0.00015 0.00000 -0.00013 -0.00014 1.86818 A3 2.28292 0.00056 0.00000 0.00411 0.00412 2.28703 A4 2.13439 0.00043 0.00000 -0.00006 -0.00005 2.13435 A5 1.28616 -0.00012 0.00000 0.01235 0.01270 1.29885 A6 1.85752 0.00055 0.00000 0.00593 0.00591 1.86343 A7 2.29121 -0.00098 0.00000 -0.00585 -0.00585 2.28536 A8 1.92652 -0.00053 0.00000 -0.00703 -0.00707 1.91944 A9 1.93562 -0.00058 0.00000 -0.00365 -0.00363 1.93200 A10 1.89771 0.00015 0.00000 -0.00265 -0.00261 1.89510 A11 1.96021 0.00061 0.00000 -0.00170 -0.00224 1.95797 A12 1.85638 0.00035 0.00000 -0.00147 -0.00167 1.85471 A13 1.94147 -0.00016 0.00000 0.01675 0.01730 1.95877 A14 1.86760 -0.00037 0.00000 -0.00791 -0.00787 1.85974 A15 1.94425 0.00014 0.00000 -0.00136 -0.00128 1.94298 A16 1.89860 0.00014 0.00000 0.00230 0.00237 1.90098 A17 1.96210 -0.00047 0.00000 0.00122 0.00094 1.96304 A18 1.86825 -0.00025 0.00000 -0.00408 -0.00412 1.86413 A19 1.93848 0.00018 0.00000 0.00026 0.00038 1.93886 A20 1.84663 0.00026 0.00000 0.00160 0.00164 1.84828 A21 1.98324 -0.00027 0.00000 -0.06170 -0.06143 1.92180 A22 2.17517 -0.00156 0.00000 -0.05604 -0.05610 2.11907 A23 0.89418 -0.00217 0.00000 -0.01276 -0.01296 0.88122 A24 1.43818 -0.00008 0.00000 -0.05004 -0.04990 1.38828 A25 2.08820 -0.00021 0.00000 -0.00309 -0.00313 2.08506 A26 2.09997 0.00030 0.00000 -0.00004 -0.00009 2.09988 A27 2.07422 -0.00010 0.00000 0.00048 0.00049 2.07471 A28 2.08836 0.00002 0.00000 -0.00132 -0.00136 2.08700 A29 2.08456 -0.00049 0.00000 -0.00364 -0.00369 2.08087 A30 2.08879 0.00039 0.00000 0.00163 0.00159 2.09038 A31 2.06330 0.00017 0.00000 0.01168 0.01142 2.07472 A32 2.02889 -0.00008 0.00000 0.00340 0.00323 2.03212 A33 1.72438 0.00044 0.00000 -0.01296 -0.01302 1.71137 A34 2.14284 0.00051 0.00000 -0.01689 -0.01707 2.12577 A35 2.09577 -0.00006 0.00000 0.00060 0.00036 2.09613 A36 1.66571 -0.00032 0.00000 -0.01383 -0.01377 1.65194 A37 1.56792 -0.00043 0.00000 -0.01449 -0.01422 1.55370 A38 1.40990 -0.00018 0.00000 -0.00289 -0.00288 1.40702 A39 2.10413 0.00010 0.00000 -0.00113 -0.00152 2.10261 A40 2.02339 -0.00030 0.00000 -0.00214 -0.00165 2.02174 A41 1.68634 0.00052 0.00000 0.03138 0.03132 1.71766 A42 2.10770 0.00071 0.00000 0.04421 0.04434 2.15204 A43 2.08640 0.00019 0.00000 -0.00009 -0.00026 2.08614 A44 1.62884 -0.00012 0.00000 0.00535 0.00535 1.63420 A45 1.44779 -0.00035 0.00000 -0.00242 -0.00269 1.44510 A46 1.50537 -0.00027 0.00000 -0.03354 -0.03338 1.47198 A47 1.73651 0.00031 0.00000 0.00722 0.00714 1.74366 A48 1.62510 0.00020 0.00000 0.00842 0.00838 1.63349 A49 2.07861 -0.00002 0.00000 0.00648 0.00611 2.08472 A50 1.87432 -0.00007 0.00000 0.00341 0.00327 1.87759 A51 1.90041 -0.00007 0.00000 -0.02658 -0.02651 1.87389 A52 1.27559 -0.00035 0.00000 -0.01417 -0.01415 1.26143 A53 2.30813 0.00001 0.00000 -0.03133 -0.03122 2.27691 A54 2.19771 0.00018 0.00000 0.01237 0.01189 2.20960 A55 1.68391 0.00016 0.00000 -0.01456 -0.01462 1.66928 A56 1.49952 -0.00025 0.00000 -0.01992 -0.01990 1.47962 A57 1.89236 0.00018 0.00000 -0.00267 -0.00255 1.88981 A58 2.07319 -0.00032 0.00000 0.00693 0.00676 2.07995 A59 0.85002 -0.00012 0.00000 -0.00400 -0.00442 0.84560 A60 0.96119 -0.00015 0.00000 0.00044 0.00019 0.96138 A61 1.59734 -0.00016 0.00000 0.01874 0.01902 1.61636 A62 2.36202 -0.00013 0.00000 -0.02794 -0.02817 2.33385 A63 1.84132 0.00000 0.00000 0.02514 0.02514 1.86647 A64 2.24424 0.00017 0.00000 0.03776 0.03792 2.28216 A65 1.41373 -0.00008 0.00000 -0.03226 -0.03204 1.38169 A66 2.20155 0.00014 0.00000 0.00470 0.00461 2.20616 D1 3.10682 -0.00039 0.00000 -0.01589 -0.01587 3.09095 D2 -0.05669 -0.00025 0.00000 -0.01212 -0.01215 -0.06884 D3 -1.98700 0.00018 0.00000 0.03624 0.03632 -1.95068 D4 -2.38709 0.00012 0.00000 0.04074 0.04076 -2.34633 D5 2.63335 0.00042 0.00000 0.05305 0.05303 2.68637 D6 -0.00875 0.00021 0.00000 0.01121 0.01126 0.00251 D7 1.13007 0.00032 0.00000 0.04031 0.04036 1.17043 D8 0.72998 0.00026 0.00000 0.04481 0.04479 0.77478 D9 -0.53276 0.00055 0.00000 0.05711 0.05706 -0.47570 D10 3.10832 0.00035 0.00000 0.01527 0.01530 3.12362 D11 -3.05659 0.00070 0.00000 0.00990 0.00999 -3.04660 D12 1.61308 -0.00034 0.00000 0.03561 0.03555 1.64862 D13 0.09582 0.00024 0.00000 0.00868 0.00874 0.10455 D14 -2.04053 -0.00129 0.00000 0.00674 0.00672 -2.03380 D15 1.79726 -0.00004 0.00000 0.01926 0.01919 1.81645 D16 2.15847 -0.00002 0.00000 0.03091 0.03112 2.18959 D17 -0.10068 -0.00015 0.00000 -0.00157 -0.00165 -0.10233 D18 -2.77384 -0.00019 0.00000 -0.01933 -0.01948 -2.79331 D19 -1.33217 -0.00056 0.00000 0.01783 0.01773 -1.31444 D20 -0.97096 -0.00055 0.00000 0.02948 0.02966 -0.94130 D21 3.05308 -0.00067 0.00000 -0.00300 -0.00311 3.04997 D22 0.37992 -0.00072 0.00000 -0.02076 -0.02093 0.35898 D23 0.21479 -0.00004 0.00000 -0.07448 -0.07469 0.14010 D24 2.27007 -0.00017 0.00000 -0.07885 -0.07902 2.19105 D25 -1.97387 -0.00003 0.00000 -0.07471 -0.07492 -2.04879 D26 -1.82046 -0.00022 0.00000 -0.06903 -0.06907 -1.88953 D27 0.23481 -0.00035 0.00000 -0.07341 -0.07340 0.16142 D28 2.27406 -0.00021 0.00000 -0.06926 -0.06930 2.20476 D29 2.39927 -0.00024 0.00000 -0.05649 -0.05634 2.34293 D30 -1.82864 -0.00037 0.00000 -0.06086 -0.06067 -1.88931 D31 0.21060 -0.00023 0.00000 -0.05671 -0.05657 0.15403 D32 1.61863 0.00082 0.00000 0.01136 0.01101 1.62964 D33 2.05967 -0.00144 0.00000 -0.00757 -0.00675 2.05292 D34 1.52379 0.00053 0.00000 0.01543 0.01515 1.53894 D35 -2.60402 0.00090 0.00000 0.00537 0.00498 -2.59904 D36 -2.16298 -0.00136 0.00000 -0.01356 -0.01278 -2.17576 D37 -2.69886 0.00060 0.00000 0.00944 0.00912 -2.68974 D38 -0.57636 0.00058 0.00000 0.00377 0.00362 -0.57274 D39 -0.13531 -0.00168 0.00000 -0.01516 -0.01415 -0.14946 D40 -0.67119 0.00029 0.00000 0.00784 0.00775 -0.66344 D41 0.40304 0.00049 0.00000 0.04924 0.04916 0.45220 D42 -3.13153 0.00052 0.00000 0.04012 0.03996 -3.09157 D43 -1.30453 0.00030 0.00000 0.02396 0.02388 -1.28064 D44 -1.35445 0.00039 0.00000 0.02182 0.02174 -1.33271 D45 2.58431 0.00006 0.00000 0.05605 0.05612 2.64043 D46 -0.95027 0.00009 0.00000 0.04694 0.04692 -0.90335 D47 0.87674 -0.00014 0.00000 0.03078 0.03084 0.90758 D48 0.82682 -0.00004 0.00000 0.02864 0.02870 0.85552 D49 -1.67812 0.00019 0.00000 0.05855 0.05862 -1.61949 D50 1.07049 0.00021 0.00000 0.04943 0.04942 1.11991 D51 2.89750 -0.00001 0.00000 0.03327 0.03334 2.93084 D52 2.84758 0.00009 0.00000 0.03113 0.03120 2.87878 D53 -0.72274 0.00003 0.00000 0.04007 0.04015 -0.68258 D54 2.87272 -0.00002 0.00000 0.00500 0.00493 2.87765 D55 1.04116 -0.00004 0.00000 0.01955 0.01941 1.06057 D56 1.19669 -0.00002 0.00000 0.01595 0.01607 1.21277 D57 -2.91455 0.00006 0.00000 0.04073 0.04083 -2.87372 D58 0.68090 0.00001 0.00000 0.00566 0.00561 0.68651 D59 -1.15065 -0.00001 0.00000 0.02021 0.02008 -1.13056 D60 -0.99512 0.00001 0.00000 0.01661 0.01674 -0.97837 D61 1.34730 0.00011 0.00000 0.04452 0.04458 1.39188 D62 -1.34043 0.00006 0.00000 0.00945 0.00936 -1.33107 D63 3.11120 0.00004 0.00000 0.02400 0.02384 3.13504 D64 -3.01645 0.00006 0.00000 0.02040 0.02050 -2.99596 D65 -2.02992 -0.00049 0.00000 0.01012 0.00974 -2.02018 D66 -1.53219 -0.00016 0.00000 0.02653 0.02648 -1.50571 D67 2.34350 -0.00067 0.00000 -0.00793 -0.00817 2.33534 D68 -1.32156 -0.00093 0.00000 -0.00879 -0.00913 -1.33069 D69 0.54258 -0.00017 0.00000 0.00359 0.00382 0.54640 D70 1.04031 0.00016 0.00000 0.02000 0.02056 1.06087 D71 -1.36718 -0.00035 0.00000 -0.01446 -0.01409 -1.38127 D72 1.25094 -0.00061 0.00000 -0.01533 -0.01505 1.23589 D73 0.03991 -0.00021 0.00000 -0.00493 -0.00494 0.03497 D74 -2.87988 0.00015 0.00000 0.01182 0.01177 -2.86812 D75 2.96454 -0.00024 0.00000 -0.01858 -0.01855 2.94599 D76 0.04474 0.00012 0.00000 -0.00183 -0.00184 0.04291 D77 -2.73924 -0.00004 0.00000 -0.02201 -0.02218 -2.76142 D78 -0.06938 0.00001 0.00000 0.01535 0.01527 -0.05411 D79 1.74570 -0.00041 0.00000 -0.00170 -0.00157 1.74413 D80 1.31351 -0.00044 0.00000 0.00337 0.00345 1.31696 D81 0.62082 0.00005 0.00000 -0.00788 -0.00807 0.61275 D82 -2.99250 0.00010 0.00000 0.02948 0.02938 -2.96312 D83 -1.17742 -0.00031 0.00000 0.01244 0.01254 -1.16488 D84 -1.60961 -0.00035 0.00000 0.01751 0.01756 -1.59205 D85 -0.57502 -0.00032 0.00000 -0.01912 -0.01907 -0.59409 D86 2.97357 -0.00024 0.00000 -0.00922 -0.00921 2.96436 D87 1.16500 0.00023 0.00000 0.02073 0.02070 1.18570 D88 1.54908 0.00033 0.00000 0.03138 0.03142 1.58050 D89 2.78843 0.00009 0.00000 -0.00199 -0.00195 2.78648 D90 0.05383 0.00017 0.00000 0.00792 0.00792 0.06174 D91 -1.75474 0.00064 0.00000 0.03787 0.03783 -1.71692 D92 -1.37066 0.00074 0.00000 0.04852 0.04854 -1.32212 D93 0.74636 0.00017 0.00000 -0.00277 -0.00286 0.74349 D94 -1.21152 0.00013 0.00000 -0.00119 -0.00106 -1.21258 D95 2.83541 0.00036 0.00000 0.00349 0.00340 2.83880 D96 0.87753 0.00032 0.00000 0.00508 0.00520 0.88273 D97 -0.95023 -0.00062 0.00000 -0.00093 -0.00061 -0.95084 D98 -0.37178 -0.00009 0.00000 -0.00349 -0.00343 -0.37521 D99 0.99054 -0.00037 0.00000 -0.00297 -0.00280 0.98775 D100 -3.06720 -0.00078 0.00000 -0.00504 -0.00484 -3.07204 D101 -2.48876 -0.00024 0.00000 -0.00761 -0.00766 -2.49642 D102 -1.12643 -0.00053 0.00000 -0.00708 -0.00703 -1.13346 D103 0.06632 -0.00006 0.00000 -0.00605 -0.00605 0.06027 D104 -0.89594 -0.00049 0.00000 -0.00216 -0.00223 -0.89817 D105 -1.72203 -0.00030 0.00000 0.00099 0.00109 -1.72094 D106 -1.67507 0.00004 0.00000 0.00550 0.00578 -1.66928 D107 2.69585 -0.00016 0.00000 0.01389 0.01393 2.70977 D108 1.93117 0.00024 0.00000 -0.00772 -0.00785 1.92332 D109 0.96891 -0.00019 0.00000 -0.00383 -0.00404 0.96488 D110 0.14282 -0.00001 0.00000 -0.00068 -0.00071 0.14212 D111 0.18979 0.00034 0.00000 0.00383 0.00398 0.19377 D112 -1.72248 0.00014 0.00000 0.01221 0.01212 -1.71036 D113 2.00677 0.00018 0.00000 -0.01110 -0.01115 1.99562 D114 1.04451 -0.00025 0.00000 -0.00721 -0.00733 1.03718 D115 0.21842 -0.00007 0.00000 -0.00406 -0.00401 0.21441 D116 0.26539 0.00027 0.00000 0.00045 0.00068 0.26607 D117 -1.64689 0.00007 0.00000 0.00884 0.00883 -1.63806 D118 -2.53215 -0.00020 0.00000 -0.04910 -0.04926 -2.58140 D119 2.78878 -0.00063 0.00000 -0.04522 -0.04544 2.74334 D120 1.96269 -0.00045 0.00000 -0.04207 -0.04211 1.92057 D121 2.00965 -0.00011 0.00000 -0.03756 -0.03742 1.97223 D122 0.09738 -0.00030 0.00000 -0.02917 -0.02928 0.06810 Item Value Threshold Converged? Maximum Force 0.011527 0.000450 NO RMS Force 0.000936 0.000300 NO Maximum Displacement 0.125618 0.001800 NO RMS Displacement 0.022761 0.001200 NO Predicted change in Energy=-1.348403D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.963207 -0.358831 2.649822 2 6 0 2.110200 1.797011 3.402423 3 8 0 1.599187 0.969015 2.402871 4 8 0 1.853380 2.954470 3.459812 5 8 0 1.594829 -1.253413 1.952940 6 6 0 4.651577 1.437408 1.977103 7 6 0 4.732233 -0.085127 1.633962 8 1 0 3.714598 1.855427 1.640200 9 1 0 5.430166 1.956693 1.429582 10 1 0 3.906430 -0.391106 1.008981 11 1 0 5.639508 -0.270699 1.068197 12 6 0 5.599763 -0.526947 3.920752 13 1 0 5.973410 -1.229810 4.640345 14 6 0 5.658076 0.838215 4.200784 15 1 0 6.104787 1.172242 5.117483 16 6 0 4.830163 -0.954270 2.872980 17 1 0 4.637763 -2.002533 2.738185 18 6 0 4.905203 1.708059 3.453352 19 1 0 4.816534 2.732257 3.763310 20 6 0 2.843545 -0.353399 3.844516 21 1 0 2.903127 -1.222760 4.453890 22 6 0 2.968674 0.949578 4.261783 23 1 0 3.201030 1.277508 5.246688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288159 0.000000 3 O 1.398811 1.394925 0.000000 4 O 3.412639 1.186996 2.263574 0.000000 5 O 1.192318 3.416387 2.267519 4.477029 0.000000 6 C 3.302478 2.935890 3.117332 3.511382 4.072445 7 C 2.962160 3.680347 3.393879 4.567348 3.363026 8 H 2.998274 2.383891 2.417097 2.825423 3.775727 9 H 4.344012 3.865201 4.074212 4.232114 5.028766 10 H 2.543525 3.707137 3.019310 4.627576 2.641616 11 H 4.003060 4.709570 4.431979 5.518722 4.255340 12 C 3.855913 4.224511 4.532822 5.134988 4.521010 13 H 4.560978 5.061471 5.382839 5.989699 5.137576 14 C 4.182160 3.760863 4.441191 4.416252 5.092905 15 H 5.058283 4.391867 5.264110 4.898844 6.019789 16 C 2.936628 3.904876 3.789358 4.948116 3.376884 17 H 3.140512 4.611543 4.263272 5.731092 3.230672 18 C 3.684160 2.796881 3.546750 3.296543 4.688297 19 H 4.351570 2.886030 3.912945 2.986933 5.435291 20 C 1.484022 2.314628 2.318523 3.474250 2.438725 21 H 2.210087 3.294439 3.272738 4.420339 2.822647 22 C 2.306799 1.481087 2.308988 2.430355 3.474389 23 H 3.309611 2.204791 3.278470 2.796656 4.453562 6 7 8 9 10 6 C 0.000000 7 C 1.562807 0.000000 8 H 1.079894 2.191202 0.000000 9 H 1.084268 2.167466 1.731412 0.000000 10 H 2.199083 1.079895 2.341398 2.830341 0.000000 11 H 2.172498 1.085207 2.924529 2.266207 1.738264 12 C 2.921561 2.485401 3.798745 3.521811 3.371088 13 H 3.994265 3.448067 4.860225 4.556086 4.261765 14 C 2.513331 2.880681 3.371708 2.997082 3.842798 15 H 3.470465 3.949659 4.274487 3.830287 4.914939 16 C 2.560198 1.516630 3.264755 3.304104 2.155209 17 H 3.523157 2.214651 4.116025 4.244504 2.474206 18 C 1.522133 2.560394 2.174115 2.105482 3.373276 19 H 2.212324 3.532546 2.547683 2.534626 4.262630 20 C 3.156454 2.919874 3.239854 4.225996 3.028433 21 H 4.033366 3.548497 4.248596 5.063722 3.683159 22 C 2.879220 3.329595 2.872223 3.885176 3.641091 23 H 3.580480 4.153690 3.688427 4.472207 4.608690 11 12 13 14 15 11 H 0.000000 12 C 2.864317 0.000000 13 H 3.713708 1.073054 0.000000 14 C 3.323121 1.394806 2.137610 0.000000 15 H 4.323804 2.138799 2.452503 1.073063 0.000000 16 C 2.092737 1.368472 2.122856 2.379392 3.344326 17 H 2.606070 2.121618 2.449341 3.354114 4.229943 18 C 3.184910 2.386656 3.343814 1.371897 2.120244 19 H 4.118089 3.355688 4.219660 2.118247 2.434549 20 C 3.941091 2.762728 3.346266 3.077085 3.818865 21 H 4.456132 2.835531 3.075948 3.449844 4.053026 22 C 4.338366 3.036290 3.731150 2.692398 3.258375 23 H 5.079655 3.281475 3.786870 2.706282 2.908536 16 17 18 19 20 16 C 0.000000 17 H 1.074264 0.000000 18 C 2.725887 3.788335 0.000000 19 H 3.792539 4.847791 1.073740 0.000000 20 C 2.291633 2.676347 2.941607 3.663407 0.000000 21 H 2.506957 2.561377 3.687693 4.447492 1.063332 22 C 3.003091 3.717818 2.231367 2.615532 1.373869 23 H 3.642718 4.372122 2.511101 2.631836 2.180306 21 22 23 21 H 0.000000 22 C 2.181800 0.000000 23 H 2.639813 1.063750 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.329212 1.228052 -0.237381 2 6 0 -1.567245 -1.046734 -0.171371 3 8 0 -2.004342 0.163079 0.368179 4 8 0 -2.063165 -2.085791 0.117394 5 8 0 -1.575859 2.363761 0.028993 6 6 0 0.792546 -0.596551 1.516280 7 6 0 1.162651 0.910625 1.332412 8 1 0 -0.247994 -0.704040 1.784408 9 1 0 1.363188 -0.993413 2.348449 10 1 0 0.352955 1.554458 1.642324 11 1 0 2.010571 1.144763 1.967931 12 6 0 2.384790 0.328344 -0.751945 13 1 0 2.990784 0.644826 -1.579021 14 6 0 2.175871 -1.033726 -0.536065 15 1 0 2.649073 -1.750616 -1.179191 16 6 0 1.603354 1.230884 -0.082996 17 1 0 1.630976 2.270682 -0.351511 18 6 0 1.162776 -1.431915 0.298911 19 1 0 0.890400 -2.469595 0.343034 20 6 0 -0.329479 0.639296 -1.162702 21 1 0 -0.004475 1.199257 -2.006201 22 6 0 -0.442934 -0.727446 -1.081096 23 1 0 -0.167254 -1.429703 -1.831029 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2103624 0.8893945 0.6793527 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 822.9284181022 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) = -605.602861588 A.U. after 14 cycles Convg = 0.7111D-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 0.000170425 -0.001514029 -0.001781653 2 6 0.000035453 -0.005684643 -0.000394160 3 8 0.001800859 -0.001627973 0.000681217 4 8 -0.001339719 0.007729912 0.000415389 5 8 0.000147708 0.001250828 0.001338979 6 6 0.000377160 -0.002815148 -0.000991664 7 6 -0.001326493 0.001680488 -0.000002009 8 1 0.002050811 0.000215156 0.001171512 9 1 0.000427609 -0.000269435 0.000256670 10 1 -0.000172039 -0.000191108 0.000367366 11 1 -0.000301896 0.000484162 -0.000357463 12 6 -0.000313531 -0.001487682 0.000661826 13 1 -0.000100620 0.000019246 0.000166077 14 6 0.002058647 0.001602426 -0.001068027 15 1 -0.000541681 -0.000154056 0.000382733 16 6 -0.001589164 -0.000217408 0.000133462 17 1 0.000148406 0.000462160 -0.000061366 18 6 -0.001207755 0.000805731 -0.000572807 19 1 -0.000553133 0.000489753 -0.000120410 20 6 -0.001402360 0.000500088 -0.000831081 21 1 0.001869012 -0.000467513 -0.000500045 22 6 0.000431474 -0.000554028 0.001094476 23 1 -0.000669172 -0.000256929 0.000010978 ------------------------------------------------------------------- Cartesian Forces: Max 0.007729912 RMS 0.001502441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006165529 RMS 0.000572922 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03959 0.00044 0.00082 0.00215 0.00435 Eigenvalues --- 0.00574 0.00873 0.01078 0.01277 0.01460 Eigenvalues --- 0.01484 0.01551 0.01708 0.02031 0.02324 Eigenvalues --- 0.02329 0.02751 0.03071 0.03174 0.03291 Eigenvalues --- 0.03416 0.03875 0.04049 0.04216 0.04496 Eigenvalues --- 0.05282 0.06119 0.06348 0.06629 0.07098 Eigenvalues --- 0.07144 0.08483 0.08907 0.10214 0.12672 Eigenvalues --- 0.13953 0.14047 0.14559 0.16435 0.17400 Eigenvalues --- 0.18569 0.19468 0.21050 0.22358 0.23776 Eigenvalues --- 0.25015 0.29497 0.29615 0.30546 0.31405 Eigenvalues --- 0.31541 0.32894 0.39933 0.40159 0.40229 Eigenvalues --- 0.40488 0.40834 0.42585 0.46683 0.51138 Eigenvalues --- 0.56223 0.57294 0.66451 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R29 R24 1 0.44230 0.38749 0.29870 0.26550 0.25848 R28 D77 D89 D118 D119 1 0.22518 -0.13382 0.13113 -0.12189 -0.11837 RFO step: Lambda0=1.961036854D-10 Lambda=-1.12136688D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03571260 RMS(Int)= 0.00118221 Iteration 2 RMS(Cart)= 0.00116346 RMS(Int)= 0.00046183 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00046183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64337 -0.00099 0.00000 -0.00603 -0.00640 2.63697 R2 2.25316 -0.00177 0.00000 -0.00346 -0.00346 2.24969 R3 2.80439 -0.00075 0.00000 -0.01139 -0.01163 2.79277 R4 2.63603 0.00008 0.00000 -0.00742 -0.00744 2.62859 R5 2.24310 0.00617 0.00000 0.01869 0.01956 2.26265 R6 4.50490 -0.00066 0.00000 0.04827 0.04857 4.55347 R7 2.79885 0.00003 0.00000 0.00543 0.00610 2.80494 R8 5.33928 0.00171 0.00000 -0.02304 -0.02289 5.31638 R9 2.95328 -0.00135 0.00000 -0.00185 -0.00144 2.95184 R10 2.04070 -0.00097 0.00000 -0.00677 -0.00611 2.03459 R11 2.04897 0.00005 0.00000 -0.00029 -0.00029 2.04867 R12 2.87642 -0.00035 0.00000 -0.00284 -0.00302 2.87339 R13 2.04071 -0.00003 0.00000 0.00059 0.00059 2.04130 R14 2.05074 -0.00015 0.00000 0.00010 0.00010 2.05085 R15 2.86601 0.00047 0.00000 -0.00314 -0.00230 2.86371 R16 5.42771 -0.00039 0.00000 0.09943 0.09787 5.52559 R17 2.02778 0.00006 0.00000 0.00012 0.00012 2.02790 R18 2.63580 0.00108 0.00000 0.00016 0.00030 2.63610 R19 2.58604 0.00038 0.00000 -0.00289 -0.00275 2.58329 R20 2.02779 0.00005 0.00000 0.00012 0.00012 2.02791 R21 2.59251 0.00012 0.00000 0.00440 0.00439 2.59690 R22 2.03006 -0.00018 0.00000 0.00070 0.00106 2.03112 R23 4.33056 -0.00068 0.00000 -0.03459 -0.03495 4.29561 R24 4.73746 -0.00066 0.00000 -0.07938 -0.07907 4.65839 R25 5.05756 -0.00056 0.00000 -0.03894 -0.03916 5.01840 R26 2.02907 0.00021 0.00000 -0.00348 -0.00340 2.02567 R27 4.21667 0.00015 0.00000 0.01298 0.01277 4.22944 R28 4.74529 0.00028 0.00000 0.01029 0.01043 4.75572 R29 4.94264 0.00020 0.00000 -0.02761 -0.02764 4.91500 R30 2.00941 0.00042 0.00000 -0.00023 -0.00010 2.00931 R31 2.59624 0.00056 0.00000 0.00443 0.00417 2.60041 R32 2.01020 -0.00027 0.00000 -0.00293 -0.00277 2.00743 A1 2.12779 0.00026 0.00000 0.00208 0.00230 2.13009 A2 1.86818 -0.00049 0.00000 -0.00525 -0.00577 1.86242 A3 2.28703 0.00023 0.00000 0.00341 0.00363 2.29066 A4 2.13435 0.00019 0.00000 0.00613 0.00671 2.14105 A5 1.29885 0.00000 0.00000 0.02557 0.02596 1.32482 A6 1.86343 -0.00065 0.00000 -0.00558 -0.00612 1.85731 A7 2.28536 0.00045 0.00000 -0.00056 -0.00060 2.28476 A8 1.91944 0.00098 0.00000 0.00763 0.00746 1.92690 A9 1.93200 -0.00016 0.00000 -0.00091 0.00038 1.93238 A10 1.89510 -0.00006 0.00000 -0.00471 -0.00468 1.89042 A11 1.95797 0.00048 0.00000 0.00282 0.00172 1.95969 A12 1.85471 -0.00002 0.00000 0.01023 0.01021 1.86493 A13 1.95877 -0.00026 0.00000 0.00030 -0.00042 1.95835 A14 1.85974 0.00000 0.00000 -0.00780 -0.00725 1.85249 A15 1.94298 0.00022 0.00000 0.00247 0.00300 1.94598 A16 1.90098 -0.00047 0.00000 -0.00074 -0.00055 1.90043 A17 1.96304 0.00016 0.00000 0.00379 0.00252 1.96557 A18 1.86413 0.00003 0.00000 -0.00404 -0.00423 1.85990 A19 1.93886 -0.00016 0.00000 -0.00969 -0.00946 1.92940 A20 1.84828 0.00020 0.00000 0.00824 0.00878 1.85705 A21 1.92180 0.00032 0.00000 -0.03465 -0.03618 1.88563 A22 2.11907 0.00107 0.00000 0.00413 0.00201 2.12108 A23 0.88122 0.00112 0.00000 -0.00276 -0.00260 0.87862 A24 1.38828 0.00022 0.00000 -0.03151 -0.03152 1.35676 A25 2.08506 0.00015 0.00000 -0.00051 -0.00048 2.08459 A26 2.09988 0.00017 0.00000 -0.00049 -0.00044 2.09944 A27 2.07471 -0.00031 0.00000 -0.00103 -0.00117 2.07354 A28 2.08700 -0.00001 0.00000 -0.00335 -0.00330 2.08371 A29 2.08087 -0.00014 0.00000 -0.00099 -0.00136 2.07952 A30 2.09038 0.00009 0.00000 -0.00090 -0.00087 2.08951 A31 2.07472 -0.00004 0.00000 0.00787 0.00771 2.08243 A32 2.03212 0.00022 0.00000 -0.00391 -0.00334 2.02878 A33 1.71137 -0.00025 0.00000 -0.01155 -0.01208 1.69929 A34 2.12577 -0.00002 0.00000 -0.00186 -0.00240 2.12337 A35 2.09613 -0.00020 0.00000 -0.00382 -0.00415 2.09197 A36 1.65194 0.00018 0.00000 0.01539 0.01572 1.66766 A37 1.55370 -0.00005 0.00000 0.00160 0.00178 1.55548 A38 1.40702 0.00006 0.00000 -0.00238 -0.00232 1.40470 A39 2.10261 -0.00011 0.00000 -0.01409 -0.01425 2.08836 A40 2.02174 0.00008 0.00000 0.00195 0.00222 2.02396 A41 1.71766 0.00000 0.00000 0.00851 0.00810 1.72575 A42 2.15204 -0.00009 0.00000 0.00554 0.00497 2.15701 A43 2.08614 0.00000 0.00000 0.01240 0.01238 2.09852 A44 1.63420 0.00011 0.00000 0.01219 0.01240 1.64659 A45 1.44510 0.00014 0.00000 0.02553 0.02592 1.47102 A46 1.47198 0.00003 0.00000 -0.02785 -0.02787 1.44412 A47 1.74366 -0.00052 0.00000 -0.01309 -0.01323 1.73043 A48 1.63349 -0.00062 0.00000 -0.02185 -0.02185 1.61163 A49 2.08472 -0.00001 0.00000 0.00765 0.00711 2.09183 A50 1.87759 0.00046 0.00000 0.00585 0.00572 1.88331 A51 1.87389 0.00014 0.00000 0.00090 0.00058 1.87447 A52 1.26143 -0.00003 0.00000 -0.02048 -0.02008 1.24135 A53 2.27691 0.00014 0.00000 0.00610 0.00579 2.28270 A54 2.20960 -0.00024 0.00000 0.00618 0.00602 2.21563 A55 1.66928 -0.00023 0.00000 -0.00515 -0.00567 1.66362 A56 1.47962 -0.00014 0.00000 0.00371 0.00355 1.48317 A57 1.88981 -0.00031 0.00000 -0.00576 -0.00598 1.88383 A58 2.07995 0.00026 0.00000 0.00427 0.00407 2.08402 A59 0.84560 -0.00028 0.00000 -0.01749 -0.01739 0.82821 A60 0.96138 -0.00023 0.00000 -0.02026 -0.02005 0.94133 A61 1.61636 -0.00015 0.00000 0.03362 0.03285 1.64921 A62 2.33385 -0.00008 0.00000 -0.03305 -0.03304 2.30082 A63 1.86647 -0.00017 0.00000 0.00214 0.00195 1.86842 A64 2.28216 -0.00015 0.00000 0.00627 0.00591 2.28807 A65 1.38169 0.00013 0.00000 -0.00987 -0.00990 1.37180 A66 2.20616 0.00017 0.00000 0.00292 0.00354 2.20969 D1 3.09095 -0.00016 0.00000 -0.06622 -0.06607 3.02489 D2 -0.06884 -0.00016 0.00000 -0.05437 -0.05457 -0.12341 D3 -1.95068 0.00004 0.00000 0.05041 0.05102 -1.89966 D4 -2.34633 0.00009 0.00000 0.04973 0.05020 -2.29613 D5 2.68637 0.00048 0.00000 0.08685 0.08732 2.77369 D6 0.00251 0.00013 0.00000 0.04785 0.04798 0.05049 D7 1.17043 0.00004 0.00000 0.06372 0.06395 1.23438 D8 0.77478 0.00009 0.00000 0.06304 0.06313 0.83790 D9 -0.47570 0.00048 0.00000 0.10016 0.10025 -0.37546 D10 3.12362 0.00012 0.00000 0.06116 0.06090 -3.09866 D11 -3.04660 -0.00039 0.00000 0.03921 0.03887 -3.00774 D12 1.64862 0.00037 0.00000 0.07498 0.07378 1.72240 D13 0.10455 0.00011 0.00000 0.03980 0.03980 0.14435 D14 -2.03380 0.00127 0.00000 0.10056 0.09895 -1.93485 D15 1.81645 -0.00028 0.00000 -0.00870 -0.00885 1.80759 D16 2.18959 -0.00020 0.00000 -0.00067 -0.00091 2.18868 D17 -0.10233 0.00006 0.00000 -0.00772 -0.00747 -0.10979 D18 -2.79331 -0.00019 0.00000 -0.01106 -0.01139 -2.80471 D19 -1.31444 0.00028 0.00000 -0.00809 -0.00786 -1.32230 D20 -0.94130 0.00036 0.00000 -0.00005 0.00008 -0.94122 D21 3.04997 0.00062 0.00000 -0.00711 -0.00648 3.04349 D22 0.35898 0.00037 0.00000 -0.01045 -0.01040 0.34858 D23 0.14010 -0.00023 0.00000 -0.09287 -0.09237 0.04773 D24 2.19105 -0.00035 0.00000 -0.09682 -0.09613 2.09492 D25 -2.04879 -0.00031 0.00000 -0.08485 -0.08410 -2.13290 D26 -1.88953 -0.00008 0.00000 -0.10195 -0.10217 -1.99170 D27 0.16142 -0.00020 0.00000 -0.10591 -0.10592 0.05549 D28 2.20476 -0.00016 0.00000 -0.09393 -0.09389 2.11086 D29 2.34293 -0.00032 0.00000 -0.09103 -0.09131 2.25161 D30 -1.88931 -0.00045 0.00000 -0.09498 -0.09507 -1.98438 D31 0.15403 -0.00040 0.00000 -0.08301 -0.08304 0.07099 D32 1.62964 -0.00023 0.00000 -0.07154 -0.07105 1.55858 D33 2.05292 0.00094 0.00000 -0.08576 -0.08758 1.96534 D34 1.53894 0.00006 0.00000 -0.02513 -0.02556 1.51338 D35 -2.59904 -0.00039 0.00000 -0.07169 -0.07048 -2.66952 D36 -2.17576 0.00077 0.00000 -0.08591 -0.08701 -2.26277 D37 -2.68974 -0.00010 0.00000 -0.02529 -0.02499 -2.71473 D38 -0.57274 -0.00055 0.00000 -0.07478 -0.07331 -0.64605 D39 -0.14946 0.00062 0.00000 -0.08900 -0.08983 -0.23929 D40 -0.66344 -0.00025 0.00000 -0.02838 -0.02781 -0.69125 D41 0.45220 0.00046 0.00000 0.07518 0.07486 0.52707 D42 -3.09157 0.00038 0.00000 0.07894 0.07885 -3.01272 D43 -1.28064 0.00036 0.00000 0.05890 0.05885 -1.22180 D44 -1.33271 0.00041 0.00000 0.04634 0.04611 -1.28660 D45 2.64043 0.00043 0.00000 0.07642 0.07640 2.71683 D46 -0.90335 0.00034 0.00000 0.08019 0.08039 -0.82296 D47 0.90758 0.00033 0.00000 0.06015 0.06039 0.96797 D48 0.85552 0.00038 0.00000 0.04758 0.04765 0.90316 D49 -1.61949 0.00026 0.00000 0.08422 0.08411 -1.53538 D50 1.11991 0.00018 0.00000 0.08798 0.08811 1.20802 D51 2.93084 0.00016 0.00000 0.06794 0.06810 2.99894 D52 2.87878 0.00022 0.00000 0.05538 0.05536 2.93414 D53 -0.68258 0.00029 0.00000 0.05117 0.05132 -0.63126 D54 2.87765 0.00039 0.00000 0.05181 0.05187 2.92952 D55 1.06057 0.00035 0.00000 0.06426 0.06441 1.12498 D56 1.21277 0.00017 0.00000 0.05857 0.05844 1.27120 D57 -2.87372 0.00001 0.00000 0.05257 0.05281 -2.82091 D58 0.68651 0.00010 0.00000 0.05321 0.05335 0.73986 D59 -1.13056 0.00007 0.00000 0.06566 0.06590 -1.06467 D60 -0.97837 -0.00011 0.00000 0.05998 0.05992 -0.91845 D61 1.39188 -0.00006 0.00000 0.05755 0.05765 1.44953 D62 -1.33107 0.00003 0.00000 0.05820 0.05819 -1.27288 D63 3.13504 0.00000 0.00000 0.07064 0.07074 -3.07741 D64 -2.99596 -0.00018 0.00000 0.06496 0.06476 -2.93119 D65 -2.02018 0.00029 0.00000 -0.04079 -0.04119 -2.06137 D66 -1.50571 0.00042 0.00000 -0.02765 -0.02799 -1.53370 D67 2.33534 0.00030 0.00000 -0.01741 -0.01760 2.31773 D68 -1.33069 0.00023 0.00000 -0.00170 -0.00257 -1.33327 D69 0.54640 0.00031 0.00000 0.02896 0.02913 0.57553 D70 1.06087 0.00044 0.00000 0.04210 0.04233 1.10320 D71 -1.38127 0.00032 0.00000 0.05234 0.05271 -1.32855 D72 1.23589 0.00025 0.00000 0.06804 0.06775 1.30363 D73 0.03497 -0.00030 0.00000 -0.02573 -0.02568 0.00929 D74 -2.86812 0.00001 0.00000 -0.00098 -0.00095 -2.86907 D75 2.94599 -0.00022 0.00000 -0.03560 -0.03556 2.91043 D76 0.04291 0.00008 0.00000 -0.01085 -0.01083 0.03207 D77 -2.76142 -0.00022 0.00000 -0.01031 -0.01060 -2.77202 D78 -0.05411 -0.00022 0.00000 -0.01086 -0.01082 -0.06493 D79 1.74413 -0.00003 0.00000 -0.00743 -0.00737 1.73676 D80 1.31696 -0.00015 0.00000 -0.01217 -0.01191 1.30505 D81 0.61275 -0.00029 0.00000 -0.00036 -0.00062 0.61213 D82 -2.96312 -0.00029 0.00000 -0.00091 -0.00085 -2.96397 D83 -1.16488 -0.00010 0.00000 0.00253 0.00260 -1.16228 D84 -1.59205 -0.00022 0.00000 -0.00221 -0.00194 -1.59399 D85 -0.59409 -0.00017 0.00000 -0.02657 -0.02616 -0.62025 D86 2.96436 -0.00010 0.00000 -0.02780 -0.02767 2.93669 D87 1.18570 -0.00013 0.00000 -0.01174 -0.01196 1.17374 D88 1.58050 -0.00022 0.00000 -0.00753 -0.00782 1.57269 D89 2.78648 0.00015 0.00000 -0.00144 -0.00101 2.78547 D90 0.06174 0.00023 0.00000 -0.00266 -0.00251 0.05923 D91 -1.71692 0.00020 0.00000 0.01340 0.01319 -1.70373 D92 -1.32212 0.00011 0.00000 0.01761 0.01734 -1.30478 D93 0.74349 0.00055 0.00000 0.01477 0.01481 0.75831 D94 -1.21258 0.00021 0.00000 0.01342 0.01376 -1.19883 D95 2.83880 0.00050 0.00000 0.02405 0.02381 2.86261 D96 0.88273 0.00017 0.00000 0.02270 0.02275 0.90548 D97 -0.95084 0.00018 0.00000 0.02867 0.02886 -0.92197 D98 -0.37521 -0.00008 0.00000 -0.01604 -0.01584 -0.39106 D99 0.98775 -0.00028 0.00000 0.02111 0.02084 1.00859 D100 -3.07204 0.00027 0.00000 0.03910 0.03935 -3.03269 D101 -2.49642 0.00001 0.00000 -0.00561 -0.00536 -2.50177 D102 -1.13346 -0.00018 0.00000 0.03154 0.03133 -1.10213 D103 0.06027 -0.00007 0.00000 -0.02413 -0.02442 0.03585 D104 -0.89817 0.00005 0.00000 -0.02362 -0.02365 -0.92183 D105 -1.72094 0.00037 0.00000 -0.01702 -0.01658 -1.73752 D106 -1.66928 0.00048 0.00000 -0.02696 -0.02663 -1.69591 D107 2.70977 0.00022 0.00000 -0.02030 -0.02025 2.68953 D108 1.92332 -0.00041 0.00000 -0.03608 -0.03673 1.88659 D109 0.96488 -0.00028 0.00000 -0.03557 -0.03596 0.92892 D110 0.14212 0.00003 0.00000 -0.02897 -0.02889 0.11323 D111 0.19377 0.00014 0.00000 -0.03891 -0.03894 0.15484 D112 -1.71036 -0.00012 0.00000 -0.03225 -0.03255 -1.74292 D113 1.99562 -0.00041 0.00000 -0.04620 -0.04688 1.94874 D114 1.03718 -0.00028 0.00000 -0.04570 -0.04612 0.99106 D115 0.21441 0.00003 0.00000 -0.03909 -0.03904 0.17537 D116 0.26607 0.00014 0.00000 -0.04903 -0.04909 0.21698 D117 -1.63806 -0.00012 0.00000 -0.04237 -0.04271 -1.68077 D118 -2.58140 -0.00056 0.00000 -0.06722 -0.06773 -2.64913 D119 2.74334 -0.00044 0.00000 -0.06672 -0.06696 2.67638 D120 1.92057 -0.00012 0.00000 -0.06011 -0.05989 1.86069 D121 1.97223 -0.00001 0.00000 -0.07005 -0.06993 1.90230 D122 0.06810 -0.00027 0.00000 -0.06339 -0.06355 0.00454 Item Value Threshold Converged? Maximum Force 0.006166 0.000450 NO RMS Force 0.000573 0.000300 NO Maximum Displacement 0.172146 0.001800 NO RMS Displacement 0.035774 0.001200 NO Predicted change in Energy=-7.784063D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.974779 -0.396604 2.660198 2 6 0 2.114968 1.777708 3.358882 3 8 0 1.648913 0.927037 2.361884 4 8 0 1.841847 2.942953 3.394151 5 8 0 1.575327 -1.308103 2.006846 6 6 0 4.683324 1.461645 1.989328 7 6 0 4.687520 -0.061543 1.643112 8 1 0 3.784549 1.931817 1.628305 9 1 0 5.512837 1.930742 1.472458 10 1 0 3.815335 -0.339529 1.069646 11 1 0 5.549347 -0.277786 1.019985 12 6 0 5.606906 -0.524785 3.908919 13 1 0 5.986839 -1.235998 4.617024 14 6 0 5.670064 0.837160 4.203945 15 1 0 6.105724 1.155374 5.131596 16 6 0 4.817460 -0.938268 2.872317 17 1 0 4.625215 -1.986277 2.731023 18 6 0 4.909947 1.716718 3.471083 19 1 0 4.796532 2.732163 3.795222 20 6 0 2.848871 -0.360898 3.851325 21 1 0 2.952414 -1.227937 4.458026 22 6 0 2.959324 0.949710 4.255915 23 1 0 3.169348 1.293692 5.238775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288110 0.000000 3 O 1.395423 1.390991 0.000000 4 O 3.421842 1.197345 2.273042 0.000000 5 O 1.190487 3.411956 2.264358 4.479635 0.000000 6 C 3.352517 2.927802 3.103587 3.498828 4.163106 7 C 2.916453 3.597880 3.275219 4.493439 3.372234 8 H 3.124358 2.409595 2.471571 2.813308 3.939674 9 H 4.398309 3.889412 4.090038 4.265401 5.126370 10 H 2.433261 3.551696 2.822667 4.480253 2.614214 11 H 3.934711 4.635780 4.297170 5.454849 4.222355 12 C 3.842927 4.218726 4.490748 5.144499 4.526047 13 H 4.542068 5.065248 5.346211 6.011657 5.126370 14 C 4.190521 3.773257 4.423903 4.443578 5.118229 15 H 5.057782 4.410890 5.252296 4.939110 6.029700 16 C 2.901591 3.862219 3.712088 4.918381 3.375981 17 H 3.091421 4.567618 4.181152 5.699490 3.207205 18 C 3.706599 2.797895 3.533873 3.304968 4.734260 19 H 4.363457 2.879611 3.901339 2.989223 5.467924 20 C 1.477869 2.314034 2.305886 3.484041 2.433355 21 H 2.208862 3.308071 3.276711 4.445392 2.812664 22 C 2.308290 1.484313 2.303268 2.442214 3.474403 23 H 3.306533 2.209069 3.274547 2.808018 4.444728 6 7 8 9 10 6 C 0.000000 7 C 1.562045 0.000000 8 H 1.076660 2.188393 0.000000 9 H 1.084112 2.163209 1.735301 0.000000 10 H 2.200783 1.080207 2.339243 2.863197 0.000000 11 H 2.171460 1.085261 2.892561 2.254697 1.735821 12 C 2.912686 2.488724 3.815375 3.460463 3.362369 13 H 3.985124 3.451337 4.880325 4.487897 4.254760 14 C 2.503631 2.886334 3.374517 2.946466 3.827329 15 H 3.462785 3.957488 4.273613 3.787084 4.896944 16 C 2.560711 1.515412 3.294216 3.267166 2.147642 17 H 3.527273 2.211794 4.156220 4.208907 2.475452 18 C 1.520533 2.559915 2.169936 2.098520 3.345628 19 H 2.210947 3.528209 2.521943 2.559415 4.222180 20 C 3.186521 2.889023 3.327741 4.243506 2.944868 21 H 4.040343 3.506396 4.322478 5.044466 3.607634 22 C 2.893384 3.291813 2.924015 3.902625 3.542203 23 H 3.588766 4.131623 3.717684 4.481397 4.523975 11 12 13 14 15 11 H 0.000000 12 C 2.900045 0.000000 13 H 3.748101 1.073119 0.000000 14 C 3.375689 1.394964 2.137514 0.000000 15 H 4.389630 2.136983 2.448996 1.073125 0.000000 16 C 2.098339 1.367018 2.121342 2.377459 3.338758 17 H 2.588554 2.118282 2.444164 3.351568 4.221923 18 C 3.224090 2.387842 3.345356 1.374222 2.121861 19 H 4.162747 3.358175 4.223563 2.126299 2.446659 20 C 3.913561 2.763500 3.346482 3.085258 3.813826 21 H 4.412140 2.800406 3.038599 3.422690 4.009643 22 C 4.322754 3.050285 3.751476 2.713574 3.272453 23 H 5.092360 3.319197 3.837208 2.744609 2.941586 16 17 18 19 20 16 C 0.000000 17 H 1.074824 0.000000 18 C 2.723238 3.786942 0.000000 19 H 3.784739 4.839994 1.071941 0.000000 20 C 2.273138 2.655622 2.951120 3.655620 0.000000 21 H 2.465113 2.521088 3.671101 4.418424 1.063279 22 C 2.988558 3.704121 2.238122 2.600905 1.376077 23 H 3.646649 4.377964 2.516619 2.607829 2.182978 21 22 23 21 H 0.000000 22 C 2.187017 0.000000 23 H 2.648630 1.062285 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.359173 1.204002 -0.222528 2 6 0 -1.524280 -1.077792 -0.182486 3 8 0 -1.963220 0.108635 0.395941 4 8 0 -1.999978 -2.143018 0.087032 5 8 0 -1.672866 2.324294 0.030065 6 6 0 0.834976 -0.656255 1.499251 7 6 0 1.070738 0.881395 1.357710 8 1 0 -0.177472 -0.859914 1.803662 9 1 0 1.480786 -1.028873 2.286261 10 1 0 0.191862 1.443960 1.636899 11 1 0 1.859305 1.180232 2.040829 12 6 0 2.374964 0.441783 -0.715808 13 1 0 2.977212 0.821665 -1.518661 14 6 0 2.227132 -0.936841 -0.562626 15 1 0 2.724915 -1.598871 -1.244921 16 6 0 1.535177 1.274496 -0.030181 17 1 0 1.521555 2.325238 -0.256017 18 6 0 1.220597 -1.416942 0.240414 19 1 0 0.969250 -2.458902 0.226176 20 6 0 -0.345169 0.661888 -1.150970 21 1 0 0.002591 1.256576 -1.960891 22 6 0 -0.421831 -0.711326 -1.106333 23 1 0 -0.140278 -1.386844 -1.876302 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2086262 0.8943389 0.6814954 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 823.8140646013 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) = -605.603085599 A.U. after 14 cycles Convg = 0.3954D-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 -0.000254910 -0.000304345 0.001153293 2 6 -0.001452141 0.009773979 0.002900644 3 8 -0.002689212 0.002091444 -0.002067879 4 8 0.003110752 -0.011489356 -0.001276780 5 8 0.000125808 -0.001072765 -0.001358552 6 6 0.001842550 -0.003697207 0.000042912 7 6 -0.002098547 0.000326331 -0.001323757 8 1 0.000125591 0.001661062 0.000093339 9 1 -0.000316015 0.000565611 -0.000195308 10 1 0.001185891 0.000462822 -0.000840050 11 1 -0.000204990 0.000335867 0.000299650 12 6 0.000788226 0.000088174 0.001435139 13 1 0.000177029 0.000126238 -0.000004646 14 6 -0.001886151 0.003217899 0.001248337 15 1 0.000227140 0.000000865 0.000072025 16 6 -0.000977865 -0.001972934 -0.002192671 17 1 -0.000168078 0.000728288 -0.000255423 18 6 -0.001118547 -0.002432941 -0.000102897 19 1 0.001108764 0.001662681 0.000361577 20 6 0.003687416 0.000048717 0.002578486 21 1 -0.001352106 0.000687183 0.000806138 22 6 -0.000113614 -0.000797019 -0.002346185 23 1 0.000253010 -0.000010591 0.000972608 ------------------------------------------------------------------- Cartesian Forces: Max 0.011489356 RMS 0.002312848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009655634 RMS 0.000860859 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03956 0.00034 0.00064 0.00211 0.00443 Eigenvalues --- 0.00617 0.00889 0.01080 0.01277 0.01470 Eigenvalues --- 0.01512 0.01552 0.01712 0.02036 0.02324 Eigenvalues --- 0.02347 0.02754 0.03077 0.03183 0.03286 Eigenvalues --- 0.03407 0.03875 0.04050 0.04216 0.04507 Eigenvalues --- 0.05266 0.06036 0.06340 0.06615 0.07089 Eigenvalues --- 0.07139 0.08491 0.08899 0.10199 0.12640 Eigenvalues --- 0.13927 0.13992 0.14465 0.16375 0.17328 Eigenvalues --- 0.18574 0.19510 0.20942 0.22292 0.23619 Eigenvalues --- 0.24862 0.29432 0.29612 0.30479 0.31295 Eigenvalues --- 0.31437 0.32835 0.39932 0.40165 0.40228 Eigenvalues --- 0.40488 0.40834 0.42542 0.46763 0.51118 Eigenvalues --- 0.56524 0.57259 0.66438 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R29 R24 1 -0.44428 -0.38708 -0.29993 -0.26589 -0.26114 R28 D77 D89 D118 D119 1 -0.22483 0.13333 -0.13087 0.11902 0.11464 RFO step: Lambda0=1.535475416D-05 Lambda=-8.81594620D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02812091 RMS(Int)= 0.00077539 Iteration 2 RMS(Cart)= 0.00062967 RMS(Int)= 0.00042963 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00042963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63697 0.00188 0.00000 0.00690 0.00685 2.64381 R2 2.24969 0.00152 0.00000 0.00283 0.00283 2.25252 R3 2.79277 0.00157 0.00000 0.00780 0.00770 2.80047 R4 2.62859 0.00109 0.00000 0.00745 0.00749 2.63608 R5 2.26265 -0.00966 0.00000 -0.01755 -0.01638 2.24627 R6 4.55347 0.00132 0.00000 0.03267 0.03311 4.58659 R7 2.80494 -0.00012 0.00000 -0.00323 -0.00269 2.80226 R8 5.31638 -0.00239 0.00000 -0.10529 -0.10525 5.21113 R9 2.95184 -0.00076 0.00000 -0.00831 -0.00824 2.94360 R10 2.03459 0.00014 0.00000 0.00271 0.00299 2.03758 R11 2.04867 0.00010 0.00000 0.00056 0.00056 2.04924 R12 2.87339 0.00074 0.00000 -0.00533 -0.00534 2.86805 R13 2.04130 -0.00063 0.00000 -0.00172 -0.00172 2.03958 R14 2.05085 -0.00040 0.00000 -0.00048 -0.00048 2.05037 R15 2.86371 0.00121 0.00000 0.00113 0.00143 2.86515 R16 5.52559 0.00010 0.00000 0.05789 0.05649 5.58208 R17 2.02790 -0.00002 0.00000 0.00020 0.00020 2.02810 R18 2.63610 0.00080 0.00000 0.00694 0.00718 2.64328 R19 2.58329 0.00226 0.00000 0.00235 0.00248 2.58577 R20 2.02791 0.00015 0.00000 0.00027 0.00027 2.02818 R21 2.59690 -0.00202 0.00000 -0.00570 -0.00560 2.59130 R22 2.03112 -0.00056 0.00000 -0.00141 -0.00111 2.03001 R23 4.29561 -0.00013 0.00000 0.01152 0.01109 4.30670 R24 4.65839 0.00027 0.00000 0.04870 0.04900 4.70739 R25 5.01840 -0.00014 0.00000 0.01385 0.01386 5.03226 R26 2.02567 0.00112 0.00000 0.00315 0.00327 2.02895 R27 4.22944 -0.00049 0.00000 0.00429 0.00383 4.23326 R28 4.75572 -0.00013 0.00000 -0.02893 -0.02892 4.72680 R29 4.91500 0.00053 0.00000 0.01889 0.01897 4.93397 R30 2.00931 -0.00036 0.00000 -0.00344 -0.00327 2.00603 R31 2.60041 -0.00099 0.00000 -0.00994 -0.01023 2.59017 R32 2.00743 0.00084 0.00000 0.00533 0.00553 2.01295 A1 2.13009 -0.00021 0.00000 -0.00122 -0.00123 2.12885 A2 1.86242 0.00029 0.00000 0.00169 0.00160 1.86402 A3 2.29066 -0.00008 0.00000 -0.00056 -0.00057 2.29009 A4 2.14105 -0.00038 0.00000 -0.00254 -0.00161 2.13944 A5 1.32482 -0.00019 0.00000 0.06659 0.06652 1.39133 A6 1.85731 0.00094 0.00000 0.00702 0.00645 1.86376 A7 2.28476 -0.00055 0.00000 -0.00451 -0.00489 2.27987 A8 1.92690 -0.00150 0.00000 -0.00881 -0.00849 1.91841 A9 1.93238 -0.00044 0.00000 0.01776 0.01791 1.95029 A10 1.89042 0.00008 0.00000 0.00141 0.00150 1.89192 A11 1.95969 0.00103 0.00000 0.00150 0.00144 1.96113 A12 1.86493 0.00014 0.00000 -0.00775 -0.00751 1.85742 A13 1.95835 -0.00059 0.00000 -0.01310 -0.01365 1.94470 A14 1.85249 -0.00023 0.00000 -0.00076 -0.00070 1.85178 A15 1.94598 0.00016 0.00000 0.00452 0.00460 1.95058 A16 1.90043 0.00007 0.00000 -0.00425 -0.00407 1.89636 A17 1.96557 -0.00106 0.00000 0.00137 0.00083 1.96640 A18 1.85990 -0.00043 0.00000 -0.00756 -0.00762 1.85228 A19 1.92940 0.00090 0.00000 0.00920 0.00915 1.93856 A20 1.85705 0.00038 0.00000 -0.00457 -0.00424 1.85282 A21 1.88563 0.00015 0.00000 -0.02038 -0.02184 1.86379 A22 2.12108 -0.00099 0.00000 0.01275 0.01096 2.13205 A23 0.87862 -0.00171 0.00000 -0.00187 -0.00200 0.87661 A24 1.35676 0.00018 0.00000 -0.01672 -0.01662 1.34013 A25 2.08459 -0.00012 0.00000 -0.00280 -0.00280 2.08179 A26 2.09944 0.00023 0.00000 -0.00058 -0.00052 2.09892 A27 2.07354 -0.00011 0.00000 0.00017 -0.00002 2.07352 A28 2.08371 0.00015 0.00000 0.00024 0.00030 2.08400 A29 2.07952 -0.00032 0.00000 -0.00491 -0.00513 2.07439 A30 2.08951 0.00024 0.00000 0.00606 0.00615 2.09566 A31 2.08243 0.00007 0.00000 0.00596 0.00601 2.08845 A32 2.02878 -0.00011 0.00000 -0.00317 -0.00310 2.02567 A33 1.69929 0.00057 0.00000 0.01303 0.01283 1.71212 A34 2.12337 0.00045 0.00000 0.01372 0.01301 2.13638 A35 2.09197 0.00012 0.00000 -0.00083 -0.00088 2.09109 A36 1.66766 -0.00089 0.00000 -0.01936 -0.01950 1.64816 A37 1.55548 -0.00074 0.00000 -0.03500 -0.03467 1.52081 A38 1.40470 0.00018 0.00000 0.01831 0.01838 1.42308 A39 2.08836 0.00045 0.00000 0.00657 0.00666 2.09502 A40 2.02396 0.00007 0.00000 -0.00719 -0.00712 2.01684 A41 1.72575 0.00019 0.00000 0.00935 0.00904 1.73479 A42 2.15701 0.00042 0.00000 0.01200 0.01143 2.16845 A43 2.09852 -0.00065 0.00000 -0.00154 -0.00159 2.09694 A44 1.64659 -0.00009 0.00000 -0.01115 -0.01134 1.63525 A45 1.47102 -0.00051 0.00000 -0.00387 -0.00374 1.46728 A46 1.44412 0.00018 0.00000 -0.00344 -0.00336 1.44075 A47 1.73043 -0.00014 0.00000 -0.02758 -0.02779 1.70264 A48 1.61163 -0.00004 0.00000 -0.03817 -0.03828 1.57336 A49 2.09183 -0.00007 0.00000 0.00310 0.00302 2.09485 A50 1.88331 -0.00011 0.00000 0.00154 0.00151 1.88482 A51 1.87447 0.00019 0.00000 -0.00733 -0.00791 1.86656 A52 1.24135 0.00030 0.00000 0.03358 0.03391 1.27526 A53 2.28270 0.00007 0.00000 -0.00622 -0.00731 2.27539 A54 2.21563 0.00001 0.00000 -0.00017 -0.00003 2.21560 A55 1.66362 0.00016 0.00000 0.00472 0.00405 1.66767 A56 1.48317 -0.00017 0.00000 0.01525 0.01474 1.49791 A57 1.88383 0.00038 0.00000 0.00125 0.00148 1.88531 A58 2.08402 -0.00040 0.00000 0.00622 0.00596 2.08998 A59 0.82821 -0.00001 0.00000 -0.01384 -0.01376 0.81445 A60 0.94133 0.00008 0.00000 -0.01986 -0.01972 0.92162 A61 1.64921 -0.00003 0.00000 0.04923 0.04886 1.69807 A62 2.30082 0.00008 0.00000 -0.04872 -0.04859 2.25223 A63 1.86842 0.00011 0.00000 0.01155 0.01125 1.87968 A64 2.28807 0.00029 0.00000 0.01140 0.01083 2.29890 A65 1.37180 -0.00006 0.00000 -0.02579 -0.02561 1.34619 A66 2.20969 -0.00010 0.00000 -0.00431 -0.00407 2.20562 D1 3.02489 0.00023 0.00000 0.02827 0.02851 3.05340 D2 -0.12341 0.00015 0.00000 0.01506 0.01496 -0.10844 D3 -1.89966 -0.00021 0.00000 0.01402 0.01470 -1.88496 D4 -2.29613 -0.00011 0.00000 0.02027 0.02079 -2.27534 D5 2.77369 -0.00044 0.00000 0.00447 0.00487 2.77857 D6 0.05049 -0.00009 0.00000 -0.00489 -0.00473 0.04576 D7 1.23438 -0.00029 0.00000 -0.00087 -0.00058 1.23380 D8 0.83790 -0.00020 0.00000 0.00538 0.00551 0.84342 D9 -0.37546 -0.00053 0.00000 -0.01043 -0.01041 -0.38586 D10 -3.09866 -0.00017 0.00000 -0.01978 -0.02000 -3.11866 D11 -3.00774 0.00014 0.00000 -0.02121 -0.02162 -3.02936 D12 1.72240 -0.00078 0.00000 0.01456 0.01376 1.73616 D13 0.14435 -0.00004 0.00000 -0.01786 -0.01803 0.12633 D14 -1.93485 -0.00135 0.00000 0.08318 0.08137 -1.85348 D15 1.80759 0.00009 0.00000 0.02805 0.02796 1.83556 D16 2.18868 0.00015 0.00000 0.03138 0.03121 2.21989 D17 -0.10979 -0.00016 0.00000 0.01361 0.01400 -0.09579 D18 -2.80471 0.00008 0.00000 0.00881 0.00863 -2.79608 D19 -1.32230 -0.00011 0.00000 0.03175 0.03192 -1.29039 D20 -0.94122 -0.00006 0.00000 0.03508 0.03517 -0.90605 D21 3.04349 -0.00037 0.00000 0.01731 0.01795 3.06145 D22 0.34858 -0.00012 0.00000 0.01251 0.01258 0.36116 D23 0.04773 0.00062 0.00000 -0.02144 -0.02104 0.02669 D24 2.09492 0.00024 0.00000 -0.03067 -0.03020 2.06472 D25 -2.13290 0.00011 0.00000 -0.03828 -0.03758 -2.17047 D26 -1.99170 0.00064 0.00000 -0.02290 -0.02301 -2.01471 D27 0.05549 0.00026 0.00000 -0.03213 -0.03217 0.02332 D28 2.11086 0.00014 0.00000 -0.03973 -0.03956 2.07131 D29 2.25161 0.00028 0.00000 -0.02371 -0.02392 2.22769 D30 -1.98438 -0.00010 0.00000 -0.03295 -0.03308 -2.01747 D31 0.07099 -0.00023 0.00000 -0.04055 -0.04046 0.03053 D32 1.55858 0.00080 0.00000 -0.05889 -0.05815 1.50043 D33 1.96534 -0.00089 0.00000 -0.07062 -0.07243 1.89291 D34 1.51338 0.00065 0.00000 -0.01322 -0.01314 1.50024 D35 -2.66952 0.00074 0.00000 -0.05214 -0.05110 -2.72062 D36 -2.26277 -0.00095 0.00000 -0.06386 -0.06538 -2.32814 D37 -2.71473 0.00060 0.00000 -0.00646 -0.00609 -2.72081 D38 -0.64605 0.00023 0.00000 -0.06474 -0.06349 -0.70953 D39 -0.23929 -0.00146 0.00000 -0.07646 -0.07777 -0.31706 D40 -0.69125 0.00008 0.00000 -0.01906 -0.01847 -0.70973 D41 0.52707 0.00051 0.00000 0.02369 0.02360 0.55067 D42 -3.01272 0.00001 0.00000 0.01758 0.01777 -2.99495 D43 -1.22180 0.00039 0.00000 0.02946 0.02973 -1.19207 D44 -1.28660 0.00055 0.00000 0.01475 0.01465 -1.27195 D45 2.71683 0.00027 0.00000 0.03829 0.03785 2.75468 D46 -0.82296 -0.00023 0.00000 0.03217 0.03202 -0.79094 D47 0.96797 0.00015 0.00000 0.04405 0.04398 1.01195 D48 0.90316 0.00031 0.00000 0.02934 0.02890 0.93206 D49 -1.53538 -0.00001 0.00000 0.02164 0.02144 -1.51394 D50 1.20802 -0.00051 0.00000 0.01552 0.01560 1.22362 D51 2.99894 -0.00013 0.00000 0.02740 0.02757 3.02651 D52 2.93414 0.00003 0.00000 0.01269 0.01248 2.94662 D53 -0.63126 0.00047 0.00000 0.03436 0.03435 -0.59691 D54 2.92952 0.00025 0.00000 0.02976 0.02956 2.95908 D55 1.12498 -0.00022 0.00000 0.02086 0.02060 1.14559 D56 1.27120 -0.00016 0.00000 0.00059 0.00043 1.27163 D57 -2.82091 0.00036 0.00000 0.02018 0.02037 -2.80054 D58 0.73986 0.00013 0.00000 0.01558 0.01558 0.75544 D59 -1.06467 -0.00033 0.00000 0.00669 0.00662 -1.05805 D60 -0.91845 -0.00027 0.00000 -0.01359 -0.01356 -0.93201 D61 1.44953 0.00020 0.00000 0.02701 0.02715 1.47668 D62 -1.27288 -0.00002 0.00000 0.02241 0.02236 -1.25052 D63 -3.07741 -0.00049 0.00000 0.01351 0.01340 -3.06401 D64 -2.93119 -0.00043 0.00000 -0.00676 -0.00678 -2.93797 D65 -2.06137 -0.00030 0.00000 -0.04398 -0.04466 -2.10602 D66 -1.53370 -0.00009 0.00000 -0.03638 -0.03700 -1.57070 D67 2.31773 -0.00048 0.00000 -0.01666 -0.01670 2.30103 D68 -1.33327 -0.00062 0.00000 -0.01483 -0.01559 -1.34886 D69 0.57553 0.00034 0.00000 0.02480 0.02494 0.60047 D70 1.10320 0.00055 0.00000 0.03240 0.03261 1.13580 D71 -1.32855 0.00016 0.00000 0.05212 0.05290 -1.27566 D72 1.30363 0.00002 0.00000 0.05395 0.05401 1.35764 D73 0.00929 0.00017 0.00000 -0.00300 -0.00300 0.00629 D74 -2.86907 -0.00017 0.00000 -0.00977 -0.00956 -2.87862 D75 2.91043 0.00019 0.00000 -0.01784 -0.01797 2.89246 D76 0.03207 -0.00015 0.00000 -0.02461 -0.02453 0.00755 D77 -2.77202 0.00007 0.00000 -0.01599 -0.01622 -2.78823 D78 -0.06493 0.00025 0.00000 -0.01170 -0.01169 -0.07662 D79 1.73676 -0.00008 0.00000 -0.02099 -0.02082 1.71593 D80 1.30505 0.00001 0.00000 -0.01096 -0.01071 1.29434 D81 0.61213 0.00010 0.00000 -0.00071 -0.00077 0.61135 D82 -2.96397 0.00028 0.00000 0.00358 0.00375 -2.96022 D83 -1.16228 -0.00005 0.00000 -0.00571 -0.00538 -1.16766 D84 -1.59399 0.00004 0.00000 0.00432 0.00473 -1.58925 D85 -0.62025 0.00013 0.00000 0.01290 0.01299 -0.60726 D86 2.93669 0.00048 0.00000 0.02046 0.02024 2.95693 D87 1.17374 0.00039 0.00000 0.01849 0.01807 1.19181 D88 1.57269 0.00044 0.00000 0.02656 0.02615 1.59883 D89 2.78547 -0.00020 0.00000 0.00699 0.00730 2.79277 D90 0.05923 0.00015 0.00000 0.01456 0.01454 0.07377 D91 -1.70373 0.00006 0.00000 0.01259 0.01238 -1.69135 D92 -1.30478 0.00011 0.00000 0.02065 0.02045 -1.28433 D93 0.75831 -0.00008 0.00000 0.03509 0.03509 0.79340 D94 -1.19883 0.00004 0.00000 0.04677 0.04657 -1.15226 D95 2.86261 -0.00008 0.00000 0.03965 0.03951 2.90212 D96 0.90548 0.00003 0.00000 0.05132 0.05099 0.95646 D97 -0.92197 -0.00081 0.00000 0.03114 0.03120 -0.89077 D98 -0.39106 -0.00017 0.00000 -0.01617 -0.01621 -0.40727 D99 1.00859 -0.00032 0.00000 0.03667 0.03677 1.04536 D100 -3.03269 -0.00128 0.00000 0.02522 0.02534 -3.00734 D101 -2.50177 -0.00064 0.00000 -0.02210 -0.02207 -2.52384 D102 -1.10213 -0.00079 0.00000 0.03075 0.03091 -1.07121 D103 0.03585 0.00012 0.00000 -0.00541 -0.00572 0.03013 D104 -0.92183 -0.00029 0.00000 -0.01538 -0.01536 -0.93719 D105 -1.73752 -0.00025 0.00000 -0.01570 -0.01531 -1.75283 D106 -1.69591 -0.00014 0.00000 -0.03341 -0.03330 -1.72920 D107 2.68953 -0.00024 0.00000 0.00346 0.00356 2.69309 D108 1.88659 -0.00001 0.00000 -0.03910 -0.03974 1.84685 D109 0.92892 -0.00041 0.00000 -0.04907 -0.04938 0.87953 D110 0.11323 -0.00037 0.00000 -0.04939 -0.04933 0.06389 D111 0.15484 -0.00027 0.00000 -0.06709 -0.06732 0.08752 D112 -1.74292 -0.00036 0.00000 -0.03022 -0.03046 -1.77338 D113 1.94874 -0.00001 0.00000 -0.06406 -0.06438 1.88435 D114 0.99106 -0.00041 0.00000 -0.07404 -0.07402 0.91704 D115 0.17537 -0.00037 0.00000 -0.07435 -0.07397 0.10140 D116 0.21698 -0.00027 0.00000 -0.09206 -0.09196 0.12502 D117 -1.68077 -0.00036 0.00000 -0.05519 -0.05510 -1.73588 D118 -2.64913 0.00053 0.00000 -0.01669 -0.01716 -2.66629 D119 2.67638 0.00013 0.00000 -0.02666 -0.02680 2.64958 D120 1.86069 0.00016 0.00000 -0.02698 -0.02675 1.83394 D121 1.90230 0.00027 0.00000 -0.04468 -0.04474 1.85756 D122 0.00454 0.00018 0.00000 -0.00781 -0.00788 -0.00334 Item Value Threshold Converged? Maximum Force 0.009656 0.000450 NO RMS Force 0.000861 0.000300 NO Maximum Displacement 0.129317 0.001800 NO RMS Displacement 0.028148 0.001200 NO Predicted change in Energy=-5.099564D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.973373 -0.437649 2.693027 2 6 0 2.118057 1.754996 3.328841 3 8 0 1.634749 0.877772 2.357866 4 8 0 1.862591 2.915895 3.326782 5 8 0 1.590385 -1.369777 2.056409 6 6 0 4.707295 1.480812 1.992484 7 6 0 4.667027 -0.034522 1.633977 8 1 0 3.834524 2.000249 1.630463 9 1 0 5.559510 1.928186 1.492953 10 1 0 3.785738 -0.287708 1.064670 11 1 0 5.514122 -0.262719 0.995540 12 6 0 5.594256 -0.530409 3.896424 13 1 0 5.962873 -1.252067 4.600089 14 6 0 5.656752 0.830021 4.215585 15 1 0 6.077215 1.131928 5.155777 16 6 0 4.804158 -0.926939 2.851992 17 1 0 4.610364 -1.971924 2.695671 18 6 0 4.917443 1.717684 3.476789 19 1 0 4.813666 2.735429 3.802671 20 6 0 2.851949 -0.363556 3.884151 21 1 0 2.968584 -1.211714 4.511771 22 6 0 2.958977 0.953016 4.250063 23 1 0 3.173780 1.321987 5.225969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287550 0.000000 3 O 1.399046 1.394956 0.000000 4 O 3.414700 1.188677 2.268183 0.000000 5 O 1.191984 3.414927 2.268110 4.478273 0.000000 6 C 3.412562 2.926633 3.152412 3.454295 4.224343 7 C 2.922306 3.545728 3.248231 4.408561 3.380397 8 H 3.245962 2.427117 2.574505 2.757612 4.071199 9 H 4.460687 3.904366 4.153937 4.243312 5.191146 10 H 2.441044 3.475668 2.767211 4.367918 2.640833 11 H 3.930517 4.587889 4.266871 5.373262 4.212687 12 C 3.816748 4.198713 4.475246 5.111440 4.485664 13 H 4.496252 5.043918 5.319439 5.983772 5.059923 14 C 4.182398 3.763543 4.430565 4.420011 5.102597 15 H 5.036888 4.404639 5.256273 4.928572 5.999689 16 C 2.877155 3.825611 3.680529 4.862676 3.340269 17 H 3.050857 4.527961 4.133904 5.642634 3.145077 18 C 3.731929 2.803542 3.568406 3.284864 4.755966 19 H 4.400796 2.907245 3.955233 2.994642 5.503789 20 C 1.481945 2.309812 2.313442 3.470488 2.438168 21 H 2.213018 3.305160 3.283956 4.434475 2.820145 22 C 2.308620 1.482892 2.310768 2.430515 3.475706 23 H 3.309546 2.213852 3.285111 2.804759 4.449589 6 7 8 9 10 6 C 0.000000 7 C 1.557686 0.000000 8 H 1.078241 2.198492 0.000000 9 H 1.084410 2.160703 1.731958 0.000000 10 H 2.199492 1.079297 2.357381 2.870518 0.000000 11 H 2.164432 1.085009 2.888806 2.247120 1.729946 12 C 2.908040 2.494860 3.825633 3.438396 3.368749 13 H 3.980541 3.458244 4.891432 4.464415 4.262521 14 C 2.503433 2.896842 3.372359 2.937371 3.831223 15 H 3.464799 3.968919 4.267492 3.783957 4.899325 16 C 2.558398 1.516171 3.316738 3.251043 2.154139 17 H 3.524946 2.209961 4.185063 4.190258 2.485308 18 C 1.517707 2.555170 2.159046 2.095749 3.334766 19 H 2.205030 3.520990 2.493531 2.557874 4.206262 20 C 3.228375 2.909648 3.410592 4.277943 2.971058 21 H 4.076716 3.542906 4.400965 5.068050 3.661151 22 C 2.903764 3.276671 2.953909 3.913487 3.517052 23 H 3.582222 4.119746 3.718102 4.471531 4.503556 11 12 13 14 15 11 H 0.000000 12 C 2.914311 0.000000 13 H 3.764699 1.073226 0.000000 14 C 3.403397 1.398763 2.139309 0.000000 15 H 4.423765 2.140697 2.450571 1.073266 0.000000 16 C 2.095626 1.368331 2.122304 2.381850 3.341712 17 H 2.574608 2.118447 2.444234 3.354990 4.223467 18 C 3.230266 2.384972 3.342775 1.371256 2.123013 19 H 4.166475 3.359138 4.225716 2.124117 2.449218 20 C 3.929555 2.747406 3.313588 3.066170 3.775692 21 H 4.443448 2.781543 2.995863 3.388607 3.946010 22 C 4.312621 3.044718 3.742767 2.700798 3.252036 23 H 5.087732 3.325321 3.846624 2.725446 2.910495 16 17 18 19 20 16 C 0.000000 17 H 1.074237 0.000000 18 C 2.719786 3.783866 0.000000 19 H 3.783758 4.840036 1.073673 0.000000 20 C 2.279007 2.662959 2.960367 3.668608 0.000000 21 H 2.491043 2.563509 3.667507 4.414418 1.061547 22 C 2.982202 3.701146 2.240147 2.610944 1.370661 23 H 3.653980 4.395000 2.501313 2.590912 2.178327 21 22 23 21 H 0.000000 22 C 2.180514 0.000000 23 H 2.640421 1.065210 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.395685 1.177767 -0.220402 2 6 0 -1.484173 -1.107843 -0.188099 3 8 0 -1.973203 0.061567 0.394336 4 8 0 -1.906894 -2.184543 0.085719 5 8 0 -1.727784 2.290009 0.050620 6 6 0 0.883952 -0.705020 1.483696 7 6 0 1.015740 0.844621 1.396358 8 1 0 -0.101116 -1.004714 1.803738 9 1 0 1.574319 -1.065247 2.238398 10 1 0 0.105890 1.341144 1.697221 11 1 0 1.780576 1.167775 2.094817 12 6 0 2.338866 0.551441 -0.698327 13 1 0 2.913234 0.991224 -1.491111 14 6 0 2.245883 -0.841581 -0.612413 15 1 0 2.754460 -1.449289 -1.336250 16 6 0 1.467367 1.316407 0.028066 17 1 0 1.409810 2.374364 -0.149126 18 6 0 1.279256 -1.392064 0.189424 19 1 0 1.075822 -2.445276 0.143227 20 6 0 -0.367482 0.666675 -1.157283 21 1 0 -0.032050 1.274017 -1.960715 22 6 0 -0.403329 -0.702986 -1.119139 23 1 0 -0.100276 -1.364751 -1.896891 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2035757 0.8993346 0.6860373 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 824.2516422953 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) = -605.603414914 A.U. after 13 cycles Convg = 0.7789D-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 -0.000232597 -0.000846367 -0.001368475 2 6 0.000925620 -0.003313725 0.001228292 3 8 0.001076302 -0.000850094 0.001868590 4 8 -0.001205890 0.004526588 -0.001134607 5 8 0.000425125 0.001183734 0.001183189 6 6 0.000786822 -0.001184829 0.000451554 7 6 -0.001317870 -0.000397728 -0.001662713 8 1 -0.000231461 -0.000152796 -0.000506443 9 1 -0.000053535 0.000443923 0.000049689 10 1 -0.000130942 0.000072908 -0.000065570 11 1 0.000192057 0.000071386 0.000298073 12 6 -0.000695589 0.001152921 0.001103988 13 1 0.000262642 -0.000115019 -0.000395046 14 6 -0.000316784 0.000006756 -0.001224994 15 1 0.000218712 0.000174054 -0.000283657 16 6 0.001692112 -0.001750942 -0.000437766 17 1 -0.000603989 0.000289719 -0.000071293 18 6 0.001235930 0.001239471 0.001503585 19 1 0.000364202 0.000270468 0.000713811 20 6 0.000343071 -0.000827472 -0.002279875 21 1 -0.000594870 -0.000808256 0.000879440 22 6 -0.001145423 0.000935945 0.001622167 23 1 -0.000993643 -0.000120645 -0.001471940 ------------------------------------------------------------------- Cartesian Forces: Max 0.004526588 RMS 0.001132959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003943247 RMS 0.000463845 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03961 -0.00082 0.00066 0.00211 0.00446 Eigenvalues --- 0.00618 0.00880 0.01081 0.01313 0.01472 Eigenvalues --- 0.01491 0.01550 0.01715 0.02032 0.02324 Eigenvalues --- 0.02388 0.02758 0.03078 0.03190 0.03302 Eigenvalues --- 0.03409 0.03888 0.04055 0.04214 0.04511 Eigenvalues --- 0.05250 0.06021 0.06329 0.06594 0.07081 Eigenvalues --- 0.07126 0.08502 0.08894 0.10206 0.12623 Eigenvalues --- 0.13904 0.14052 0.14469 0.16340 0.17339 Eigenvalues --- 0.18626 0.19460 0.20966 0.22336 0.23701 Eigenvalues --- 0.24917 0.29448 0.29602 0.30504 0.31315 Eigenvalues --- 0.31444 0.32779 0.39932 0.40160 0.40229 Eigenvalues --- 0.40487 0.40835 0.42600 0.46745 0.51017 Eigenvalues --- 0.56721 0.57244 0.66447 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R29 R24 1 -0.44516 -0.38750 -0.30084 -0.26607 -0.26407 R28 D77 D89 D118 D119 1 -0.22289 0.13348 -0.13078 0.11966 0.11511 RFO step: Lambda0=2.645480296D-06 Lambda=-1.16195539D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.851 Iteration 1 RMS(Cart)= 0.04925941 RMS(Int)= 0.00226906 Iteration 2 RMS(Cart)= 0.00192023 RMS(Int)= 0.00095791 Iteration 3 RMS(Cart)= 0.00000240 RMS(Int)= 0.00095791 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64381 -0.00080 0.00000 -0.01034 -0.01009 2.63372 R2 2.25252 -0.00169 0.00000 -0.00530 -0.00530 2.24723 R3 2.80047 -0.00114 0.00000 -0.01234 -0.01260 2.78787 R4 2.63608 -0.00048 0.00000 -0.00447 -0.00404 2.63204 R5 2.24627 0.00394 0.00000 0.01605 0.01876 2.26504 R6 4.58659 -0.00015 0.00000 -0.01840 -0.01754 4.56905 R7 2.80226 -0.00064 0.00000 0.00136 0.00185 2.80411 R8 5.21113 0.00068 0.00000 -0.21210 -0.21264 4.99849 R9 2.94360 0.00077 0.00000 0.00845 0.00867 2.95227 R10 2.03758 0.00041 0.00000 0.00079 0.00164 2.03922 R11 2.04924 0.00012 0.00000 0.00065 0.00065 2.04989 R12 2.86805 0.00057 0.00000 -0.00027 0.00031 2.86836 R13 2.03958 0.00012 0.00000 -0.00015 -0.00015 2.03942 R14 2.05037 -0.00004 0.00000 -0.00046 -0.00046 2.04991 R15 2.86515 0.00059 0.00000 0.01125 0.01241 2.87755 R16 5.58208 0.00026 0.00000 0.04919 0.04699 5.62907 R17 2.02810 -0.00009 0.00000 -0.00010 -0.00010 2.02801 R18 2.64328 0.00022 0.00000 -0.00185 -0.00181 2.64147 R19 2.58577 0.00063 0.00000 -0.00062 -0.00045 2.58532 R20 2.02818 -0.00011 0.00000 0.00005 0.00005 2.02823 R21 2.59130 -0.00081 0.00000 -0.00112 -0.00124 2.59006 R22 2.03001 -0.00013 0.00000 -0.00107 -0.00045 2.02956 R23 4.30670 0.00005 0.00000 -0.00048 -0.00122 4.30548 R24 4.70739 0.00052 0.00000 0.06682 0.06745 4.77484 R25 5.03226 -0.00010 0.00000 -0.00334 -0.00297 5.02929 R26 2.02895 0.00021 0.00000 0.00029 0.00166 2.03061 R27 4.23326 0.00050 0.00000 0.02012 0.01821 4.25148 R28 4.72680 -0.00004 0.00000 0.00321 0.00323 4.73003 R29 4.93397 0.00046 0.00000 0.02907 0.02839 4.96236 R30 2.00603 0.00084 0.00000 0.00675 0.00717 2.01320 R31 2.59017 0.00175 0.00000 0.00522 0.00451 2.59468 R32 2.01295 -0.00132 0.00000 -0.00850 -0.00765 2.00530 A1 2.12885 0.00052 0.00000 0.00466 0.00487 2.13372 A2 1.86402 -0.00061 0.00000 -0.00654 -0.00700 1.85702 A3 2.29009 0.00008 0.00000 0.00192 0.00216 2.29225 A4 2.13944 -0.00074 0.00000 -0.00738 -0.00468 2.13476 A5 1.39133 -0.00014 0.00000 0.08620 0.08623 1.47756 A6 1.86376 -0.00081 0.00000 -0.00725 -0.00879 1.85497 A7 2.27987 0.00154 0.00000 0.01448 0.01325 2.29312 A8 1.91841 0.00145 0.00000 0.01319 0.01402 1.93243 A9 1.95029 -0.00033 0.00000 -0.01328 -0.01360 1.93669 A10 1.89192 -0.00004 0.00000 0.00396 0.00466 1.89657 A11 1.96113 0.00052 0.00000 0.01148 0.01102 1.97215 A12 1.85742 -0.00002 0.00000 -0.00288 -0.00234 1.85508 A13 1.94470 -0.00004 0.00000 0.00875 0.00859 1.95329 A14 1.85178 -0.00012 0.00000 -0.00869 -0.00888 1.84290 A15 1.95058 0.00019 0.00000 0.00137 0.00137 1.95194 A16 1.89636 -0.00008 0.00000 0.00114 0.00188 1.89824 A17 1.96640 -0.00030 0.00000 -0.00688 -0.00806 1.95834 A18 1.85228 0.00005 0.00000 0.00056 0.00035 1.85263 A19 1.93856 0.00021 0.00000 0.00872 0.00891 1.94747 A20 1.85282 -0.00007 0.00000 -0.00499 -0.00443 1.84838 A21 1.86379 -0.00016 0.00000 -0.02841 -0.03057 1.83322 A22 2.13205 0.00082 0.00000 0.02432 0.02188 2.15393 A23 0.87661 0.00085 0.00000 0.01689 0.01658 0.89319 A24 1.34013 0.00002 0.00000 -0.02218 -0.02223 1.31791 A25 2.08179 0.00003 0.00000 -0.00002 -0.00011 2.08168 A26 2.09892 -0.00032 0.00000 -0.00219 -0.00211 2.09681 A27 2.07352 0.00032 0.00000 0.00350 0.00341 2.07693 A28 2.08400 -0.00010 0.00000 -0.00487 -0.00481 2.07920 A29 2.07439 0.00041 0.00000 0.00757 0.00718 2.08157 A30 2.09566 -0.00031 0.00000 -0.00233 -0.00215 2.09351 A31 2.08845 -0.00040 0.00000 -0.00220 -0.00196 2.08649 A32 2.02567 0.00000 0.00000 -0.00291 -0.00240 2.02327 A33 1.71212 -0.00011 0.00000 0.00429 0.00390 1.71603 A34 2.13638 0.00002 0.00000 0.00701 0.00543 2.14182 A35 2.09109 0.00048 0.00000 0.00462 0.00403 2.09512 A36 1.64816 -0.00006 0.00000 -0.00162 -0.00203 1.64613 A37 1.52081 0.00011 0.00000 -0.02315 -0.02253 1.49827 A38 1.42308 -0.00016 0.00000 0.02091 0.02108 1.44415 A39 2.09502 -0.00050 0.00000 -0.02391 -0.02373 2.07129 A40 2.01684 0.00057 0.00000 0.01306 0.01351 2.03035 A41 1.73479 -0.00021 0.00000 -0.00726 -0.00763 1.72716 A42 2.16845 -0.00052 0.00000 -0.01482 -0.01621 2.15223 A43 2.09694 -0.00006 0.00000 0.00190 0.00127 2.09820 A44 1.63525 0.00020 0.00000 0.02218 0.02178 1.65703 A45 1.46728 0.00055 0.00000 0.05638 0.05666 1.52394 A46 1.44075 -0.00010 0.00000 -0.02087 -0.02026 1.42049 A47 1.70264 -0.00015 0.00000 -0.03950 -0.03934 1.66330 A48 1.57336 -0.00013 0.00000 -0.05925 -0.05861 1.51474 A49 2.09485 -0.00004 0.00000 -0.00243 -0.00259 2.09227 A50 1.88482 0.00007 0.00000 0.00594 0.00564 1.89046 A51 1.86656 0.00020 0.00000 0.00242 0.00109 1.86765 A52 1.27526 0.00007 0.00000 0.05198 0.05233 1.32759 A53 2.27539 0.00018 0.00000 0.00501 0.00260 2.27799 A54 2.21560 -0.00009 0.00000 -0.00568 -0.00511 2.21049 A55 1.66767 -0.00005 0.00000 0.00368 0.00275 1.67043 A56 1.49791 0.00013 0.00000 0.03392 0.03313 1.53104 A57 1.88531 -0.00008 0.00000 -0.00301 -0.00223 1.88308 A58 2.08998 -0.00017 0.00000 -0.00265 -0.00420 2.08578 A59 0.81445 0.00013 0.00000 -0.00528 -0.00466 0.80979 A60 0.92162 0.00030 0.00000 -0.00322 -0.00231 0.91931 A61 1.69807 -0.00031 0.00000 0.05392 0.05262 1.75069 A62 2.25223 0.00006 0.00000 -0.04666 -0.04716 2.20507 A63 1.87968 -0.00022 0.00000 0.00453 0.00334 1.88302 A64 2.29890 -0.00021 0.00000 0.00335 0.00094 2.29984 A65 1.34619 -0.00018 0.00000 -0.03164 -0.03070 1.31549 A66 2.20562 0.00034 0.00000 0.00491 0.00614 2.21177 D1 3.05340 -0.00011 0.00000 -0.00438 -0.00349 3.04991 D2 -0.10844 0.00001 0.00000 -0.00246 -0.00233 -0.11077 D3 -1.88496 -0.00011 0.00000 0.03534 0.03703 -1.84793 D4 -2.27534 -0.00009 0.00000 0.04300 0.04448 -2.23086 D5 2.77857 -0.00010 0.00000 0.01783 0.01858 2.79714 D6 0.04576 0.00006 0.00000 0.02385 0.02418 0.06994 D7 1.23380 0.00004 0.00000 0.03754 0.03836 1.27216 D8 0.84342 0.00005 0.00000 0.04519 0.04581 0.88923 D9 -0.38586 0.00005 0.00000 0.02003 0.01991 -0.36595 D10 -3.11866 0.00021 0.00000 0.02605 0.02551 -3.09315 D11 -3.02936 -0.00028 0.00000 -0.02885 -0.03004 -3.05940 D12 1.73616 0.00031 0.00000 0.03767 0.03490 1.77106 D13 0.12633 -0.00014 0.00000 -0.01866 -0.01923 0.10710 D14 -1.85348 0.00085 0.00000 0.10820 0.10398 -1.74950 D15 1.83556 0.00003 0.00000 0.04065 0.03972 1.87528 D16 2.21989 0.00012 0.00000 0.05075 0.04904 2.26893 D17 -0.09579 0.00031 0.00000 0.03505 0.03558 -0.06021 D18 -2.79608 0.00004 0.00000 0.03518 0.03436 -2.76172 D19 -1.29039 0.00021 0.00000 0.05223 0.05213 -1.23826 D20 -0.90605 0.00030 0.00000 0.06233 0.06145 -0.84460 D21 3.06145 0.00049 0.00000 0.04663 0.04799 3.10944 D22 0.36116 0.00022 0.00000 0.04676 0.04677 0.40793 D23 0.02669 -0.00009 0.00000 -0.06399 -0.06348 -0.03679 D24 2.06472 0.00003 0.00000 -0.06180 -0.06109 2.00363 D25 -2.17047 -0.00029 0.00000 -0.07134 -0.07013 -2.24060 D26 -2.01471 0.00015 0.00000 -0.05526 -0.05567 -2.07039 D27 0.02332 0.00027 0.00000 -0.05308 -0.05328 -0.02997 D28 2.07131 -0.00005 0.00000 -0.06261 -0.06232 2.00898 D29 2.22769 0.00001 0.00000 -0.05376 -0.05417 2.17352 D30 -2.01747 0.00013 0.00000 -0.05158 -0.05178 -2.06925 D31 0.03053 -0.00018 0.00000 -0.06111 -0.06082 -0.03030 D32 1.50043 0.00033 0.00000 -0.06054 -0.06005 1.44038 D33 1.89291 0.00069 0.00000 -0.06904 -0.07325 1.81966 D34 1.50024 0.00032 0.00000 -0.00934 -0.01012 1.49012 D35 -2.72062 0.00009 0.00000 -0.06479 -0.06321 -2.78383 D36 -2.32814 0.00044 0.00000 -0.07329 -0.07641 -2.40455 D37 -2.72081 0.00007 0.00000 -0.01359 -0.01328 -2.73409 D38 -0.70953 -0.00008 0.00000 -0.07231 -0.07076 -0.78029 D39 -0.31706 0.00027 0.00000 -0.08081 -0.08396 -0.40101 D40 -0.70973 -0.00010 0.00000 -0.02111 -0.02083 -0.73055 D41 0.55067 0.00005 0.00000 0.05269 0.05243 0.60310 D42 -2.99495 0.00009 0.00000 0.03043 0.03073 -2.96422 D43 -1.19207 0.00008 0.00000 0.03727 0.03768 -1.15439 D44 -1.27195 0.00009 0.00000 0.00359 0.00419 -1.26776 D45 2.75468 0.00000 0.00000 0.05096 0.04987 2.80455 D46 -0.79094 0.00003 0.00000 0.02870 0.02817 -0.76276 D47 1.01195 0.00002 0.00000 0.03554 0.03512 1.04707 D48 0.93206 0.00003 0.00000 0.00186 0.00163 0.93370 D49 -1.51394 -0.00011 0.00000 0.04700 0.04631 -1.46764 D50 1.22362 -0.00007 0.00000 0.02474 0.02461 1.24823 D51 3.02651 -0.00009 0.00000 0.03158 0.03155 3.05806 D52 2.94662 -0.00008 0.00000 -0.00210 -0.00193 2.94469 D53 -0.59691 0.00044 0.00000 0.03707 0.03650 -0.56041 D54 2.95908 0.00010 0.00000 0.03719 0.03636 2.99543 D55 1.14559 0.00020 0.00000 0.03722 0.03598 1.18156 D56 1.27163 0.00029 0.00000 0.00779 0.00713 1.27875 D57 -2.80054 0.00026 0.00000 0.03364 0.03389 -2.76665 D58 0.75544 -0.00009 0.00000 0.03377 0.03375 0.78920 D59 -1.05805 0.00002 0.00000 0.03379 0.03337 -1.02467 D60 -0.93201 0.00010 0.00000 0.00437 0.00453 -0.92748 D61 1.47668 0.00012 0.00000 0.03143 0.03153 1.50822 D62 -1.25052 -0.00022 0.00000 0.03156 0.03139 -1.21913 D63 -3.06401 -0.00011 0.00000 0.03158 0.03101 -3.03300 D64 -2.93797 -0.00003 0.00000 0.00216 0.00217 -2.93581 D65 -2.10602 -0.00009 0.00000 -0.06607 -0.06672 -2.17274 D66 -1.57070 -0.00024 0.00000 -0.06882 -0.06946 -1.64015 D67 2.30103 -0.00006 0.00000 -0.02203 -0.02228 2.27875 D68 -1.34886 0.00019 0.00000 0.01054 0.00891 -1.33994 D69 0.60047 0.00006 0.00000 0.01457 0.01430 0.61477 D70 1.13580 -0.00009 0.00000 0.01182 0.01156 1.14736 D71 -1.27566 0.00010 0.00000 0.05860 0.05874 -1.21692 D72 1.35764 0.00035 0.00000 0.09118 0.08993 1.44757 D73 0.00629 -0.00006 0.00000 -0.01440 -0.01443 -0.00814 D74 -2.87862 -0.00003 0.00000 -0.01567 -0.01508 -2.89371 D75 2.89246 0.00007 0.00000 -0.00910 -0.00952 2.88294 D76 0.00755 0.00010 0.00000 -0.01038 -0.01017 -0.00263 D77 -2.78823 0.00005 0.00000 0.01022 0.00977 -2.77846 D78 -0.07662 0.00028 0.00000 0.00822 0.00832 -0.06830 D79 1.71593 0.00029 0.00000 0.00661 0.00682 1.72275 D80 1.29434 0.00008 0.00000 0.01802 0.01871 1.31306 D81 0.61135 -0.00014 0.00000 0.00453 0.00451 0.61586 D82 -2.96022 0.00009 0.00000 0.00253 0.00305 -2.95717 D83 -1.16766 0.00010 0.00000 0.00093 0.00155 -1.16611 D84 -1.58925 -0.00010 0.00000 0.01234 0.01345 -1.57581 D85 -0.60726 0.00004 0.00000 -0.01615 -0.01589 -0.62315 D86 2.95693 -0.00013 0.00000 0.00495 0.00416 2.96109 D87 1.19181 -0.00018 0.00000 -0.01596 -0.01677 1.17504 D88 1.59883 -0.00037 0.00000 -0.00475 -0.00638 1.59246 D89 2.79277 0.00004 0.00000 -0.01706 -0.01617 2.77660 D90 0.07377 -0.00014 0.00000 0.00404 0.00389 0.07766 D91 -1.69135 -0.00018 0.00000 -0.01687 -0.01704 -1.70839 D92 -1.28433 -0.00037 0.00000 -0.00567 -0.00665 -1.29098 D93 0.79340 -0.00004 0.00000 0.05781 0.05724 0.85064 D94 -1.15226 -0.00011 0.00000 0.06577 0.06554 -1.08672 D95 2.90212 -0.00048 0.00000 0.05596 0.05548 2.95760 D96 0.95646 -0.00055 0.00000 0.06392 0.06378 1.02024 D97 -0.89077 -0.00003 0.00000 0.06516 0.06464 -0.82613 D98 -0.40727 -0.00003 0.00000 -0.00662 -0.00633 -0.41360 D99 1.04536 -0.00019 0.00000 0.06434 0.06406 1.10942 D100 -3.00734 0.00047 0.00000 0.08587 0.08541 -2.92194 D101 -2.52384 0.00048 0.00000 0.01410 0.01443 -2.50941 D102 -1.07121 0.00031 0.00000 0.08506 0.08482 -0.98639 D103 0.03013 -0.00020 0.00000 -0.03534 -0.03605 -0.00592 D104 -0.93719 0.00005 0.00000 -0.02911 -0.02931 -0.96649 D105 -1.75283 -0.00001 0.00000 -0.04010 -0.03959 -1.79242 D106 -1.72920 -0.00021 0.00000 -0.08262 -0.08202 -1.81122 D107 2.69309 -0.00008 0.00000 -0.03816 -0.03831 2.65478 D108 1.84685 -0.00026 0.00000 -0.07637 -0.07754 1.76931 D109 0.87953 -0.00001 0.00000 -0.07014 -0.07080 0.80873 D110 0.06389 -0.00008 0.00000 -0.08113 -0.08109 -0.01720 D111 0.08752 -0.00027 0.00000 -0.12365 -0.12351 -0.03600 D112 -1.77338 -0.00014 0.00000 -0.07919 -0.07980 -1.85318 D113 1.88435 -0.00021 0.00000 -0.11175 -0.11273 1.77162 D114 0.91704 0.00004 0.00000 -0.10552 -0.10599 0.81105 D115 0.10140 -0.00003 0.00000 -0.11651 -0.11628 -0.01488 D116 0.12502 -0.00022 0.00000 -0.15902 -0.15870 -0.03368 D117 -1.73588 -0.00010 0.00000 -0.11456 -0.11499 -1.85087 D118 -2.66629 -0.00004 0.00000 -0.03008 -0.03101 -2.69730 D119 2.64958 0.00021 0.00000 -0.02385 -0.02426 2.62531 D120 1.83394 0.00014 0.00000 -0.03484 -0.03455 1.79938 D121 1.85756 -0.00005 0.00000 -0.07735 -0.07698 1.78058 D122 -0.00334 0.00008 0.00000 -0.03289 -0.03327 -0.03661 Item Value Threshold Converged? Maximum Force 0.003943 0.000450 NO RMS Force 0.000464 0.000300 NO Maximum Displacement 0.317610 0.001800 NO RMS Displacement 0.049221 0.001200 NO Predicted change in Energy=-6.525735D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.984939 -0.504223 2.735684 2 6 0 2.125869 1.724325 3.254954 3 8 0 1.653914 0.789464 2.336677 4 8 0 1.885695 2.894671 3.158710 5 8 0 1.603723 -1.466199 2.149656 6 6 0 4.734942 1.516184 2.024696 7 6 0 4.624416 0.008583 1.630194 8 1 0 3.894940 2.077202 1.645046 9 1 0 5.618038 1.934462 1.553655 10 1 0 3.715789 -0.198383 1.085884 11 1 0 5.440632 -0.237241 0.959313 12 6 0 5.592606 -0.541166 3.867478 13 1 0 5.977469 -1.280707 4.543247 14 6 0 5.667626 0.809912 4.217944 15 1 0 6.102460 1.081716 5.160811 16 6 0 4.779843 -0.913602 2.831918 17 1 0 4.575981 -1.953209 2.655480 18 6 0 4.929390 1.726354 3.515316 19 1 0 4.843281 2.737249 3.869347 20 6 0 2.854326 -0.365371 3.919461 21 1 0 2.980603 -1.187931 4.584594 22 6 0 2.938889 0.967354 4.238755 23 1 0 3.112020 1.379545 5.201141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.292582 0.000000 3 O 1.393705 1.392817 0.000000 4 O 3.426555 1.198605 2.271861 0.000000 5 O 1.189181 3.416689 2.263959 4.484961 0.000000 6 C 3.485694 2.892079 3.180910 3.362205 4.326056 7 C 2.907218 3.438946 3.151631 4.262212 3.401383 8 H 3.391364 2.417837 2.675597 2.645089 4.249705 9 H 4.532525 3.890221 4.199813 4.174756 5.294756 10 H 2.410647 3.305982 2.606080 4.148834 2.683243 11 H 3.894687 4.483901 4.158184 5.223389 4.201087 12 C 3.781214 4.186395 4.430263 5.103774 4.440472 13 H 4.450899 5.052201 5.277091 6.007772 4.989322 14 C 4.181654 3.782532 4.432773 4.446482 5.096450 15 H 5.034920 4.456289 5.277377 5.007626 5.983106 16 C 2.826365 3.765793 3.594041 4.794353 3.295236 17 H 2.969763 4.459448 4.020245 5.567119 3.054072 18 C 3.775326 2.815586 3.604955 3.279666 4.808064 19 H 4.467936 2.964426 4.039184 3.045833 5.578624 20 C 1.475276 2.310638 2.297790 3.484948 2.430646 21 H 2.208454 3.313570 3.274650 4.460897 2.811077 22 C 2.309715 1.483870 2.302327 2.447502 3.474073 23 H 3.301117 2.208848 3.267939 2.823296 4.436753 6 7 8 9 10 6 C 0.000000 7 C 1.562276 0.000000 8 H 1.079111 2.193522 0.000000 9 H 1.084756 2.168445 1.731414 0.000000 10 H 2.204491 1.079217 2.350115 2.895926 0.000000 11 H 2.169686 1.084768 2.866364 2.258541 1.729917 12 C 2.892079 2.499011 3.831073 3.388681 3.373011 13 H 3.963529 3.461055 4.900209 4.405015 4.270828 14 C 2.485771 2.902907 3.371683 2.892319 3.825719 15 H 3.448779 3.975108 4.269044 3.738103 4.892839 16 C 2.560758 1.522735 3.337158 3.232336 2.166190 17 H 3.529851 2.214088 4.210583 4.172995 2.506586 18 C 1.517870 2.568546 2.165893 2.089416 3.328600 19 H 2.214831 3.536570 2.506497 2.570437 4.199623 20 C 3.266053 2.917842 3.495998 4.303995 2.966338 21 H 4.116190 3.586397 4.487543 5.088418 3.709538 22 C 2.903287 3.250358 2.978778 3.914447 3.450088 23 H 3.569643 4.113215 3.707492 4.460069 4.448565 11 12 13 14 15 11 H 0.000000 12 C 2.927950 0.000000 13 H 3.771153 1.073175 0.000000 14 C 3.430267 1.397807 2.138343 0.000000 15 H 4.453116 2.136915 2.445005 1.073292 0.000000 16 C 2.097798 1.368093 2.120783 2.383218 3.339813 17 H 2.563036 2.120456 2.445423 3.356758 4.221089 18 C 3.263468 2.388622 3.346270 1.370600 2.121156 19 H 4.203893 3.362960 4.229006 2.125017 2.448306 20 C 3.932922 2.744410 3.313755 3.063502 3.766349 21 H 4.483104 2.784802 2.998587 3.368368 3.902475 22 C 4.297035 3.075011 3.792026 2.733354 3.297187 23 H 5.101915 3.408973 3.964917 2.796835 3.005505 16 17 18 19 20 16 C 0.000000 17 H 1.073999 0.000000 18 C 2.731073 3.795181 0.000000 19 H 3.795919 4.852353 1.074553 0.000000 20 C 2.278359 2.661386 2.973977 3.685744 0.000000 21 H 2.526736 2.617702 3.665267 4.403202 1.065342 22 C 2.984342 3.703582 2.249786 2.625966 1.373047 23 H 3.695048 4.441940 2.503021 2.571828 2.180331 21 22 23 21 H 0.000000 22 C 2.183254 0.000000 23 H 2.643735 1.061161 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442502 1.141548 -0.206568 2 6 0 -1.419781 -1.150919 -0.209475 3 8 0 -1.954685 -0.011167 0.386162 4 8 0 -1.779452 -2.256004 0.083915 5 8 0 -1.828778 2.228685 0.081661 6 6 0 0.946763 -0.808913 1.417371 7 6 0 0.909062 0.752381 1.457947 8 1 0 0.006035 -1.226390 1.741753 9 1 0 1.693459 -1.156616 2.123234 10 1 0 -0.056712 1.122764 1.765855 11 1 0 1.616826 1.099206 2.203267 12 6 0 2.293952 0.736876 -0.622172 13 1 0 2.855609 1.285562 -1.353738 14 6 0 2.303640 -0.660383 -0.660099 15 1 0 2.867299 -1.158353 -1.425781 16 6 0 1.352924 1.373165 0.140246 17 1 0 1.218173 2.435059 0.052518 18 6 0 1.374516 -1.356869 0.068037 19 1 0 1.258043 -2.415450 -0.075151 20 6 0 -0.398982 0.696522 -1.149677 21 1 0 -0.085147 1.341833 -1.937100 22 6 0 -0.383608 -0.676401 -1.159765 23 1 0 -0.086173 -1.301767 -1.963826 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1998851 0.9068516 0.6892521 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 824.9104057216 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) = -605.603226273 A.U. after 15 cycles Convg = 0.5230D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000680360 0.002728563 0.001813053 2 6 -0.002199547 0.009811082 -0.000798653 3 8 -0.002627463 0.003061427 -0.003493423 4 8 0.002574241 -0.013811587 0.001823174 5 8 -0.001580102 -0.003221912 -0.002032445 6 6 -0.001145649 -0.000282509 -0.003482369 7 6 0.000891564 -0.000177333 0.003098183 8 1 0.000470213 0.000995961 0.000891642 9 1 -0.000104556 -0.000465815 -0.000686442 10 1 0.000275467 0.000449981 0.000488296 11 1 0.000220697 0.000557104 0.000192201 12 6 -0.000456029 0.000902882 0.001186641 13 1 -0.000030739 -0.000015053 -0.000056881 14 6 -0.000664558 0.001006542 0.002723639 15 1 0.000386774 0.000051532 -0.000077986 16 6 0.000020332 0.000054166 -0.003397920 17 1 -0.000663027 0.000055042 0.000257022 18 6 0.001053652 -0.002192895 -0.000528351 19 1 -0.000085805 -0.000551410 -0.000452162 20 6 0.002855162 -0.001614912 0.003127916 21 1 -0.000058315 0.001417820 -0.000855914 22 6 -0.001104780 0.000912891 -0.001557479 23 1 0.001292107 0.000328433 0.001818259 ------------------------------------------------------------------- Cartesian Forces: Max 0.013811587 RMS 0.002553155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011991083 RMS 0.001073563 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03961 -0.00085 0.00066 0.00268 0.00447 Eigenvalues --- 0.00618 0.00888 0.01089 0.01331 0.01473 Eigenvalues --- 0.01493 0.01557 0.01715 0.02038 0.02324 Eigenvalues --- 0.02386 0.02761 0.03078 0.03188 0.03307 Eigenvalues --- 0.03409 0.03911 0.04066 0.04214 0.04534 Eigenvalues --- 0.05252 0.06028 0.06346 0.06616 0.07093 Eigenvalues --- 0.07127 0.08539 0.08914 0.10208 0.12612 Eigenvalues --- 0.13935 0.14114 0.14502 0.16310 0.17303 Eigenvalues --- 0.18703 0.19537 0.20958 0.22333 0.23714 Eigenvalues --- 0.24910 0.29484 0.29658 0.30531 0.31271 Eigenvalues --- 0.31511 0.32701 0.39932 0.40167 0.40229 Eigenvalues --- 0.40487 0.40836 0.42651 0.46817 0.50979 Eigenvalues --- 0.56998 0.57238 0.66458 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R29 R24 1 -0.44599 -0.38739 -0.30169 -0.26594 -0.26228 R28 D77 D89 D118 D119 1 -0.22350 0.13320 -0.12999 0.11853 0.11412 RFO step: Lambda0=1.148586555D-06 Lambda=-1.39511037D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.849 Iteration 1 RMS(Cart)= 0.04264126 RMS(Int)= 0.00209006 Iteration 2 RMS(Cart)= 0.00155606 RMS(Int)= 0.00106585 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00106584 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00106584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63372 0.00222 0.00000 0.00266 0.00277 2.63649 R2 2.24723 0.00411 0.00000 0.00972 0.00972 2.25695 R3 2.78787 0.00291 0.00000 0.02172 0.02160 2.80947 R4 2.63204 0.00045 0.00000 0.01014 0.01018 2.64222 R5 2.26504 -0.01199 0.00000 -0.02247 -0.02107 2.24397 R6 4.56905 0.00100 0.00000 0.06951 0.06983 4.63888 R7 2.80411 0.00050 0.00000 -0.00866 -0.00732 2.79679 R8 4.99849 -0.00156 0.00000 -0.05772 -0.05559 4.94290 R9 2.95227 -0.00203 0.00000 -0.01011 -0.00929 2.94299 R10 2.03922 -0.00040 0.00000 0.00228 0.00358 2.04280 R11 2.04989 0.00003 0.00000 0.00080 0.00080 2.05069 R12 2.86836 0.00133 0.00000 0.00026 0.00041 2.86877 R13 2.03942 -0.00056 0.00000 -0.00197 -0.00197 2.03746 R14 2.04991 -0.00008 0.00000 -0.00047 -0.00047 2.04944 R15 2.87755 -0.00174 0.00000 -0.01083 -0.00955 2.86801 R16 5.62907 -0.00024 0.00000 0.04063 0.03689 5.66597 R17 2.02801 -0.00004 0.00000 0.00001 0.00001 2.02801 R18 2.64147 -0.00009 0.00000 0.00556 0.00568 2.64716 R19 2.58532 0.00127 0.00000 0.00759 0.00759 2.59291 R20 2.02823 0.00010 0.00000 -0.00026 -0.00026 2.02797 R21 2.59006 -0.00006 0.00000 -0.00160 -0.00147 2.58859 R22 2.02956 0.00018 0.00000 0.00351 0.00435 2.03392 R23 4.30548 0.00015 0.00000 -0.08642 -0.08703 4.21845 R24 4.77484 -0.00049 0.00000 -0.04452 -0.04396 4.73088 R25 5.02929 -0.00013 0.00000 -0.10733 -0.10724 4.92205 R26 2.03061 -0.00033 0.00000 0.00138 0.00180 2.03241 R27 4.25148 -0.00011 0.00000 0.09362 0.09240 4.34388 R28 4.73003 0.00021 0.00000 0.03107 0.03027 4.76029 R29 4.96236 -0.00034 0.00000 0.09897 0.09859 5.06095 R30 2.01320 -0.00142 0.00000 -0.00405 -0.00354 2.00967 R31 2.59468 -0.00095 0.00000 -0.00430 -0.00536 2.58933 R32 2.00530 0.00164 0.00000 0.01203 0.01301 2.01832 A1 2.13372 -0.00072 0.00000 0.00348 0.00373 2.13745 A2 1.85702 0.00100 0.00000 0.00314 0.00258 1.85960 A3 2.29225 -0.00028 0.00000 -0.00652 -0.00624 2.28601 A4 2.13476 0.00007 0.00000 0.00413 0.00501 2.13977 A5 1.47756 -0.00036 0.00000 0.08563 0.08487 1.56243 A6 1.85497 0.00202 0.00000 0.01194 0.01122 1.86619 A7 2.29312 -0.00208 0.00000 -0.01586 -0.01606 2.27706 A8 1.93243 -0.00244 0.00000 -0.01447 -0.01423 1.91819 A9 1.93669 0.00061 0.00000 0.03239 0.03181 1.96850 A10 1.89657 0.00001 0.00000 -0.00819 -0.00814 1.88843 A11 1.97215 -0.00066 0.00000 -0.01368 -0.01342 1.95873 A12 1.85508 0.00012 0.00000 0.00292 0.00421 1.85929 A13 1.95329 -0.00030 0.00000 -0.02460 -0.02527 1.92802 A14 1.84290 0.00026 0.00000 0.01124 0.01103 1.85394 A15 1.95194 -0.00049 0.00000 -0.00241 -0.00209 1.94985 A16 1.89824 -0.00048 0.00000 -0.01392 -0.01385 1.88439 A17 1.95834 0.00089 0.00000 0.01275 0.01206 1.97040 A18 1.85263 0.00031 0.00000 0.00051 0.00034 1.85297 A19 1.94747 -0.00050 0.00000 -0.00123 -0.00162 1.94584 A20 1.84838 0.00026 0.00000 0.00336 0.00425 1.85264 A21 1.83322 0.00057 0.00000 -0.00810 -0.01186 1.82136 A22 2.15393 -0.00179 0.00000 0.03299 0.02672 2.18065 A23 0.89319 -0.00247 0.00000 -0.01012 -0.00957 0.88362 A24 1.31791 0.00039 0.00000 0.00388 0.00359 1.32149 A25 2.08168 0.00002 0.00000 0.00313 0.00300 2.08468 A26 2.09681 -0.00007 0.00000 -0.00017 -0.00010 2.09671 A27 2.07693 0.00011 0.00000 -0.00164 -0.00171 2.07521 A28 2.07920 0.00055 0.00000 0.00562 0.00539 2.08458 A29 2.08157 -0.00102 0.00000 -0.00905 -0.00897 2.07260 A30 2.09351 0.00054 0.00000 0.00661 0.00652 2.10003 A31 2.08649 0.00015 0.00000 0.00524 0.00539 2.09188 A32 2.02327 -0.00007 0.00000 -0.00521 -0.00384 2.01944 A33 1.71603 0.00023 0.00000 0.02993 0.02903 1.74505 A34 2.14182 -0.00004 0.00000 0.03846 0.03681 2.17863 A35 2.09512 0.00013 0.00000 0.00024 -0.00108 2.09404 A36 1.64613 -0.00051 0.00000 -0.01241 -0.01225 1.63388 A37 1.49827 -0.00043 0.00000 -0.03827 -0.03761 1.46066 A38 1.44415 0.00003 0.00000 0.00074 0.00079 1.44494 A39 2.07129 0.00092 0.00000 0.01894 0.01911 2.09040 A40 2.03035 -0.00055 0.00000 -0.00748 -0.00662 2.02373 A41 1.72716 -0.00011 0.00000 -0.01563 -0.01686 1.71030 A42 2.15223 0.00028 0.00000 -0.02052 -0.02219 2.13004 A43 2.09820 -0.00030 0.00000 0.00027 -0.00093 2.09728 A44 1.65703 0.00000 0.00000 -0.01864 -0.01804 1.63899 A45 1.52394 -0.00062 0.00000 -0.00400 -0.00333 1.52061 A46 1.42049 0.00002 0.00000 -0.00410 -0.00415 1.41634 A47 1.66330 0.00059 0.00000 -0.00999 -0.00998 1.65332 A48 1.51474 0.00063 0.00000 -0.03696 -0.03680 1.47794 A49 2.09227 0.00038 0.00000 -0.00587 -0.00618 2.08609 A50 1.89046 -0.00071 0.00000 -0.00536 -0.00530 1.88516 A51 1.86765 -0.00015 0.00000 0.00431 0.00285 1.87049 A52 1.32759 0.00000 0.00000 0.03072 0.03119 1.35878 A53 2.27799 -0.00009 0.00000 0.01567 0.01329 2.29128 A54 2.21049 0.00018 0.00000 0.00347 0.00383 2.21432 A55 1.67043 0.00045 0.00000 0.02710 0.02587 1.69629 A56 1.53104 0.00007 0.00000 0.04543 0.04444 1.57548 A57 1.88308 0.00012 0.00000 0.00114 0.00105 1.88413 A58 2.08578 0.00000 0.00000 0.01278 0.01322 2.09900 A59 0.80979 0.00016 0.00000 -0.01556 -0.01479 0.79500 A60 0.91931 -0.00005 0.00000 -0.02801 -0.02684 0.89246 A61 1.75069 -0.00017 0.00000 0.05755 0.05617 1.80686 A62 2.20507 0.00017 0.00000 -0.07247 -0.07196 2.13311 A63 1.88302 0.00000 0.00000 -0.00843 -0.00921 1.87381 A64 2.29984 -0.00003 0.00000 -0.01841 -0.01964 2.28020 A65 1.31549 0.00010 0.00000 -0.03631 -0.03626 1.27923 A66 2.21177 -0.00019 0.00000 -0.00371 -0.00380 2.20797 D1 3.04991 -0.00007 0.00000 -0.04167 -0.04033 3.00958 D2 -0.11077 0.00001 0.00000 -0.03683 -0.03652 -0.14729 D3 -1.84793 0.00013 0.00000 0.04575 0.04774 -1.80020 D4 -2.23086 0.00005 0.00000 0.04425 0.04642 -2.18445 D5 2.79714 -0.00025 0.00000 0.02958 0.03090 2.82804 D6 0.06994 0.00005 0.00000 0.04537 0.04587 0.11581 D7 1.27216 0.00021 0.00000 0.05137 0.05216 1.32432 D8 0.88923 0.00013 0.00000 0.04987 0.05085 0.94008 D9 -0.36595 -0.00017 0.00000 0.03521 0.03533 -0.33062 D10 -3.09315 0.00013 0.00000 0.05099 0.05030 -3.04285 D11 -3.05940 0.00036 0.00000 0.02441 0.02318 -3.03622 D12 1.77106 -0.00081 0.00000 0.03351 0.03180 1.80287 D13 0.10710 0.00008 0.00000 0.01670 0.01604 0.12314 D14 -1.74950 -0.00225 0.00000 0.11581 0.11437 -1.63513 D15 1.87528 -0.00001 0.00000 0.01366 0.01348 1.88875 D16 2.26893 -0.00018 0.00000 0.01096 0.01105 2.27998 D17 -0.06021 -0.00021 0.00000 0.01207 0.01308 -0.04713 D18 -2.76172 -0.00002 0.00000 -0.00684 -0.00707 -2.76879 D19 -1.23826 -0.00038 0.00000 0.00451 0.00510 -1.23316 D20 -0.84460 -0.00055 0.00000 0.00181 0.00267 -0.84193 D21 3.10944 -0.00057 0.00000 0.00292 0.00470 3.11414 D22 0.40793 -0.00039 0.00000 -0.01599 -0.01545 0.39248 D23 -0.03679 0.00049 0.00000 0.00562 0.00680 -0.02999 D24 2.00363 0.00029 0.00000 -0.00382 -0.00248 2.00115 D25 -2.24060 0.00084 0.00000 -0.00096 0.00100 -2.23960 D26 -2.07039 0.00000 0.00000 -0.01146 -0.01172 -2.08211 D27 -0.02997 -0.00020 0.00000 -0.02089 -0.02100 -0.05097 D28 2.00898 0.00035 0.00000 -0.01804 -0.01752 1.99146 D29 2.17352 0.00006 0.00000 -0.01196 -0.01228 2.16123 D30 -2.06925 -0.00014 0.00000 -0.02139 -0.02157 -2.09081 D31 -0.03030 0.00041 0.00000 -0.01854 -0.01808 -0.04838 D32 1.44038 -0.00033 0.00000 -0.11880 -0.11784 1.32254 D33 1.81966 -0.00182 0.00000 -0.15922 -0.16294 1.65672 D34 1.49012 -0.00043 0.00000 -0.04990 -0.05093 1.43919 D35 -2.78383 0.00007 0.00000 -0.10957 -0.10761 -2.89144 D36 -2.40455 -0.00142 0.00000 -0.14999 -0.15270 -2.55726 D37 -2.73409 -0.00002 0.00000 -0.04068 -0.04070 -2.77479 D38 -0.78029 0.00030 0.00000 -0.10698 -0.10490 -0.88519 D39 -0.40101 -0.00119 0.00000 -0.14739 -0.15000 -0.55101 D40 -0.73055 0.00020 0.00000 -0.03808 -0.03799 -0.76854 D41 0.60310 -0.00015 0.00000 0.00682 0.00612 0.60921 D42 -2.96422 -0.00006 0.00000 0.03502 0.03481 -2.92941 D43 -1.15439 -0.00032 0.00000 0.03279 0.03253 -1.12186 D44 -1.26776 -0.00027 0.00000 0.01220 0.01210 -1.25566 D45 2.80455 -0.00010 0.00000 0.01946 0.01783 2.82238 D46 -0.76276 -0.00001 0.00000 0.04766 0.04653 -0.71624 D47 1.04707 -0.00028 0.00000 0.04543 0.04424 1.09131 D48 0.93370 -0.00022 0.00000 0.02484 0.02382 0.95751 D49 -1.46764 0.00004 0.00000 0.01716 0.01644 -1.45119 D50 1.24823 0.00013 0.00000 0.04536 0.04514 1.29337 D51 3.05806 -0.00014 0.00000 0.04313 0.04286 3.10092 D52 2.94469 -0.00008 0.00000 0.02255 0.02243 2.96712 D53 -0.56041 0.00017 0.00000 0.02415 0.02416 -0.53625 D54 2.99543 -0.00039 0.00000 0.02352 0.02332 3.01875 D55 1.18156 -0.00026 0.00000 0.02883 0.02874 1.21030 D56 1.27875 -0.00035 0.00000 0.00378 0.00325 1.28201 D57 -2.76665 0.00051 0.00000 0.01825 0.01865 -2.74800 D58 0.78920 -0.00005 0.00000 0.01763 0.01781 0.80701 D59 -1.02467 0.00008 0.00000 0.02293 0.02323 -1.00144 D60 -0.92748 -0.00001 0.00000 -0.00212 -0.00226 -0.92974 D61 1.50822 0.00024 0.00000 0.01635 0.01664 1.52486 D62 -1.21913 -0.00032 0.00000 0.01572 0.01580 -1.20333 D63 -3.03300 -0.00018 0.00000 0.02102 0.02122 -3.01178 D64 -2.93581 -0.00028 0.00000 -0.00403 -0.00427 -2.94007 D65 -2.17274 -0.00017 0.00000 -0.09121 -0.09138 -2.26412 D66 -1.64015 -0.00018 0.00000 -0.08916 -0.08953 -1.72969 D67 2.27875 -0.00031 0.00000 -0.02665 -0.02567 2.25308 D68 -1.33994 -0.00074 0.00000 -0.05422 -0.05423 -1.39418 D69 0.61477 0.00017 0.00000 0.03197 0.03180 0.64657 D70 1.14736 0.00016 0.00000 0.03403 0.03365 1.18101 D71 -1.21692 0.00003 0.00000 0.09654 0.09751 -1.11941 D72 1.44757 -0.00041 0.00000 0.06896 0.06895 1.51652 D73 -0.00814 0.00021 0.00000 -0.00680 -0.00681 -0.01495 D74 -2.89371 -0.00014 0.00000 -0.02156 -0.02085 -2.91456 D75 2.88294 0.00044 0.00000 -0.00099 -0.00150 2.88144 D76 -0.00263 0.00008 0.00000 -0.01575 -0.01555 -0.01817 D77 -2.77846 -0.00019 0.00000 -0.00291 -0.00354 -2.78200 D78 -0.06830 0.00035 0.00000 -0.00349 -0.00323 -0.07153 D79 1.72275 -0.00018 0.00000 -0.03147 -0.03119 1.69156 D80 1.31306 0.00009 0.00000 -0.02574 -0.02495 1.28811 D81 0.61586 -0.00043 0.00000 -0.00926 -0.00934 0.60652 D82 -2.95717 0.00011 0.00000 -0.00983 -0.00902 -2.96619 D83 -1.16611 -0.00042 0.00000 -0.03781 -0.03699 -1.20310 D84 -1.57581 -0.00015 0.00000 -0.03208 -0.03074 -1.60655 D85 -0.62315 0.00031 0.00000 0.01340 0.01362 -0.60953 D86 2.96109 0.00027 0.00000 -0.01424 -0.01517 2.94592 D87 1.17504 0.00038 0.00000 -0.01148 -0.01279 1.16225 D88 1.59246 0.00057 0.00000 -0.00699 -0.00846 1.58399 D89 2.77660 -0.00005 0.00000 -0.00131 -0.00035 2.77625 D90 0.07766 -0.00009 0.00000 -0.02895 -0.02914 0.04851 D91 -1.70839 0.00002 0.00000 -0.02619 -0.02677 -1.73516 D92 -1.29098 0.00021 0.00000 -0.02170 -0.02244 -1.31341 D93 0.85064 -0.00036 0.00000 0.06133 0.06060 0.91123 D94 -1.08672 0.00022 0.00000 0.06976 0.06927 -1.01745 D95 2.95760 -0.00027 0.00000 0.06926 0.06848 3.02607 D96 1.02024 0.00030 0.00000 0.07769 0.07715 1.09739 D97 -0.82613 -0.00033 0.00000 0.05532 0.05589 -0.77024 D98 -0.41360 0.00015 0.00000 -0.01969 -0.01964 -0.43324 D99 1.10942 -0.00003 0.00000 0.06500 0.06472 1.17414 D100 -2.92194 -0.00125 0.00000 0.04312 0.04320 -2.87874 D101 -2.50941 -0.00077 0.00000 -0.03188 -0.03233 -2.54174 D102 -0.98639 -0.00095 0.00000 0.05280 0.05203 -0.93436 D103 -0.00592 0.00007 0.00000 -0.03489 -0.03559 -0.04150 D104 -0.96649 -0.00036 0.00000 -0.06277 -0.06350 -1.02999 D105 -1.79242 -0.00048 0.00000 -0.06244 -0.06137 -1.85379 D106 -1.81122 -0.00013 0.00000 -0.09174 -0.08973 -1.90095 D107 2.65478 -0.00007 0.00000 -0.00872 -0.00817 2.64661 D108 1.76931 0.00040 0.00000 -0.04639 -0.04764 1.72167 D109 0.80873 -0.00003 0.00000 -0.07427 -0.07555 0.73318 D110 -0.01720 -0.00015 0.00000 -0.07394 -0.07342 -0.09062 D111 -0.03600 0.00020 0.00000 -0.10324 -0.10178 -0.13778 D112 -1.85318 0.00026 0.00000 -0.02022 -0.02022 -1.87341 D113 1.77162 0.00025 0.00000 -0.08408 -0.08598 1.68564 D114 0.81105 -0.00018 0.00000 -0.11196 -0.11389 0.69716 D115 -0.01488 -0.00030 0.00000 -0.11163 -0.11177 -0.12665 D116 -0.03368 0.00005 0.00000 -0.14093 -0.14012 -0.17380 D117 -1.85087 0.00011 0.00000 -0.05791 -0.05857 -1.90943 D118 -2.69730 0.00035 0.00000 -0.01467 -0.01589 -2.71319 D119 2.62531 -0.00008 0.00000 -0.04254 -0.04380 2.58151 D120 1.79938 -0.00020 0.00000 -0.04222 -0.04167 1.75771 D121 1.78058 0.00015 0.00000 -0.07151 -0.07003 1.71055 D122 -0.03661 0.00022 0.00000 0.01150 0.01153 -0.02508 Item Value Threshold Converged? Maximum Force 0.011991 0.000450 NO RMS Force 0.001074 0.000300 NO Maximum Displacement 0.185314 0.001800 NO RMS Displacement 0.042618 0.001200 NO Predicted change in Energy=-9.635731D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.977782 -0.565489 2.767355 2 6 0 2.111036 1.675623 3.202553 3 8 0 1.647807 0.708802 2.304971 4 8 0 1.862162 2.830590 3.083525 5 8 0 1.576877 -1.561241 2.243750 6 6 0 4.778033 1.553910 2.026628 7 6 0 4.604679 0.056529 1.635257 8 1 0 3.966411 2.175266 1.674832 9 1 0 5.680020 1.926103 1.551756 10 1 0 3.683221 -0.112235 1.101497 11 1 0 5.403143 -0.204592 0.949365 12 6 0 5.563098 -0.547821 3.865856 13 1 0 5.926816 -1.308218 4.530099 14 6 0 5.676279 0.799182 4.233353 15 1 0 6.112670 1.052626 5.180448 16 6 0 4.741324 -0.882896 2.819391 17 1 0 4.513626 -1.916528 2.623978 18 6 0 4.978307 1.737611 3.520190 19 1 0 4.901685 2.746542 3.884748 20 6 0 2.876762 -0.372377 3.935621 21 1 0 3.026173 -1.172673 4.619852 22 6 0 2.926634 0.968161 4.214824 23 1 0 3.102846 1.412115 5.170114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.286861 0.000000 3 O 1.395170 1.398205 0.000000 4 O 3.412724 1.187458 2.270259 0.000000 5 O 1.194324 3.417882 2.271976 4.480490 0.000000 6 C 3.589141 2.917274 3.254228 3.353990 4.471992 7 C 2.927309 3.360972 3.101140 4.161045 3.486406 8 H 3.558088 2.454790 2.814875 2.615670 4.471580 9 H 4.625178 3.940243 4.278772 4.211941 5.429199 10 H 2.426736 3.175317 2.503071 3.988097 2.800187 11 H 3.894667 4.410219 4.095669 5.128890 4.261014 12 C 3.749867 4.159375 4.398291 5.071748 4.421335 13 H 4.387913 5.022535 5.227761 5.978606 4.920709 14 C 4.205990 3.813352 4.467148 4.471712 5.131784 15 H 5.053574 4.507024 5.321803 5.062121 6.002492 16 C 2.782197 3.689342 3.516814 4.706307 3.287132 17 H 2.876868 4.360131 3.899621 5.456792 2.982498 18 C 3.856706 2.885477 3.691535 3.331011 4.907285 19 H 4.557118 3.065939 4.151602 3.144475 5.683680 20 C 1.486709 2.306085 2.310475 3.466191 2.442443 21 H 2.213491 3.310438 3.286109 4.443122 2.810215 22 C 2.312481 1.479999 2.313051 2.425198 3.479203 23 H 3.309069 2.219103 3.289503 2.811623 4.442188 6 7 8 9 10 6 C 0.000000 7 C 1.557361 0.000000 8 H 1.081006 2.213142 0.000000 9 H 1.085177 2.158388 1.735996 0.000000 10 H 2.197845 1.078177 2.375199 2.888730 0.000000 11 H 2.154899 1.084517 2.873016 2.231456 1.729105 12 C 2.901097 2.501875 3.842551 3.389547 3.371254 13 H 3.972260 3.462758 4.912270 4.403665 4.268419 14 C 2.499219 2.906882 3.370947 2.908767 3.822497 15 H 3.461087 3.979274 4.260997 3.757333 4.888452 16 C 2.562781 1.517684 3.356018 3.221571 2.159782 17 H 3.531385 2.208804 4.235930 4.156434 2.502597 18 C 1.518085 2.553156 2.149609 2.098252 3.308966 19 H 2.211395 3.519175 2.466743 2.592639 4.171780 20 C 3.312049 2.908837 3.576170 4.338672 2.958093 21 H 4.150673 3.593108 4.556960 5.104755 3.732970 22 C 2.925574 3.209528 2.998300 3.948508 3.381196 23 H 3.564809 4.072877 3.680373 4.471971 4.383392 11 12 13 14 15 11 H 0.000000 12 C 2.940972 0.000000 13 H 3.783369 1.073179 0.000000 14 C 3.444814 1.400814 2.142887 0.000000 15 H 4.470581 2.142804 2.455826 1.073154 0.000000 16 C 2.096449 1.372107 2.124338 2.388057 3.346853 17 H 2.554661 2.125327 2.449581 3.364065 4.231827 18 C 3.249890 2.384254 3.346142 1.369823 2.124251 19 H 4.192508 3.360156 4.231838 2.124555 2.452484 20 C 3.915161 2.692963 3.245310 3.049343 3.748510 21 H 4.478800 2.719363 2.905195 3.325756 3.846126 22 C 4.262824 3.061195 3.779205 2.754894 3.330223 23 H 5.071473 3.405184 3.972989 2.806380 3.031235 16 17 18 19 20 16 C 0.000000 17 H 1.076303 0.000000 18 C 2.722929 3.791024 0.000000 19 H 3.785964 4.846066 1.075507 0.000000 20 C 2.232307 2.604638 3.006846 3.718946 0.000000 21 H 2.503473 2.597952 3.672851 4.406605 1.063471 22 C 2.943933 3.656606 2.298680 2.678137 1.370212 23 H 3.671184 4.421875 2.519038 2.582380 2.181627 21 22 23 21 H 0.000000 22 C 2.181083 0.000000 23 H 2.643822 1.068047 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531918 1.062054 -0.177887 2 6 0 -1.338613 -1.216118 -0.225852 3 8 0 -1.950512 -0.131781 0.410362 4 8 0 -1.613872 -2.343641 0.025105 5 8 0 -2.014044 2.118279 0.102029 6 6 0 1.069723 -0.857225 1.380884 7 6 0 0.839299 0.678740 1.495293 8 1 0 0.202781 -1.433492 1.672264 9 1 0 1.866975 -1.132138 2.063834 10 1 0 -0.162800 0.908758 1.819876 11 1 0 1.501096 1.059877 2.265318 12 6 0 2.193450 0.949913 -0.590880 13 1 0 2.678137 1.605593 -1.288645 14 6 0 2.361505 -0.435095 -0.716543 15 1 0 2.961520 -0.823095 -1.517230 16 6 0 1.197024 1.425815 0.223572 17 1 0 0.945398 2.472207 0.210368 18 6 0 1.537897 -1.266081 -0.004119 19 1 0 1.521398 -2.320735 -0.214233 20 6 0 -0.436263 0.709104 -1.118774 21 1 0 -0.158320 1.396567 -1.881081 22 6 0 -0.346520 -0.657160 -1.171216 23 1 0 -0.002268 -1.240085 -1.997299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2019152 0.9009202 0.6877217 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 824.2872208140 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) = -605.603099449 A.U. after 16 cycles Convg = 0.5259D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000823153 -0.004737786 -0.001624088 2 6 0.003019220 -0.005316237 0.003510418 3 8 -0.000887639 -0.000210787 0.001699204 4 8 -0.002987985 0.006934577 -0.003053860 5 8 0.002695652 0.005793865 0.002572269 6 6 -0.000826516 0.000927828 0.002572814 7 6 -0.000902950 0.000322544 -0.002248532 8 1 0.000475114 -0.002128958 -0.001050070 9 1 -0.000401682 0.000864182 0.000579510 10 1 -0.000241317 0.000644562 -0.000151423 11 1 -0.000051574 -0.001059142 0.000297414 12 6 0.000847858 0.001571226 -0.001576376 13 1 -0.000354836 -0.000020741 0.000024762 14 6 -0.001727509 -0.000997464 -0.001955181 15 1 -0.000324482 -0.000026349 0.000014305 16 6 0.003320334 -0.003053262 0.001639133 17 1 0.000451008 0.001428167 0.000447362 18 6 0.001733392 0.000694171 0.001654248 19 1 0.000383035 -0.001225421 -0.000096123 20 6 -0.002224938 -0.001398136 -0.003137099 21 1 -0.000865541 0.000416105 0.000309895 22 6 0.000011440 0.001366254 0.003611629 23 1 -0.000316930 -0.000789197 -0.004040208 ------------------------------------------------------------------- Cartesian Forces: Max 0.006934577 RMS 0.002128881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006863137 RMS 0.000866065 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03958 -0.00100 0.00067 0.00292 0.00460 Eigenvalues --- 0.00672 0.00882 0.01107 0.01352 0.01474 Eigenvalues --- 0.01493 0.01553 0.01716 0.02034 0.02318 Eigenvalues --- 0.02383 0.02773 0.03077 0.03189 0.03318 Eigenvalues --- 0.03404 0.03921 0.04062 0.04208 0.04524 Eigenvalues --- 0.05232 0.06056 0.06325 0.06575 0.07057 Eigenvalues --- 0.07113 0.08540 0.08925 0.10181 0.12573 Eigenvalues --- 0.13955 0.14180 0.14553 0.16261 0.17209 Eigenvalues --- 0.18749 0.19486 0.20875 0.22324 0.23693 Eigenvalues --- 0.24845 0.29392 0.29617 0.30464 0.31193 Eigenvalues --- 0.31494 0.32571 0.39932 0.40162 0.40228 Eigenvalues --- 0.40487 0.40836 0.42615 0.46790 0.50840 Eigenvalues --- 0.56866 0.57160 0.66555 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R29 R24 1 -0.44154 -0.39220 -0.29418 -0.27131 -0.25884 R28 D77 D89 D118 D119 1 -0.22428 0.13273 -0.13067 0.11962 0.11698 RFO step: Lambda0=3.032275024D-05 Lambda=-1.07529577D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.899 Iteration 1 RMS(Cart)= 0.05512594 RMS(Int)= 0.00270820 Iteration 2 RMS(Cart)= 0.00216877 RMS(Int)= 0.00126580 Iteration 3 RMS(Cart)= 0.00000305 RMS(Int)= 0.00126579 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00126579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63649 -0.00062 0.00000 -0.00453 -0.00422 2.63227 R2 2.25695 -0.00686 0.00000 -0.01567 -0.01567 2.24127 R3 2.80947 -0.00241 0.00000 -0.01663 -0.01637 2.79310 R4 2.64222 -0.00052 0.00000 0.00199 0.00186 2.64408 R5 2.24397 0.00667 0.00000 0.02371 0.02508 2.26905 R6 4.63888 -0.00012 0.00000 0.05911 0.05797 4.69685 R7 2.79679 -0.00068 0.00000 0.01009 0.00994 2.80674 R8 4.94290 0.00124 0.00000 -0.08512 -0.08163 4.86127 R9 2.94299 0.00091 0.00000 0.00913 0.00992 2.95290 R10 2.04280 -0.00043 0.00000 -0.00798 -0.00618 2.03662 R11 2.05069 -0.00029 0.00000 -0.00044 -0.00044 2.05025 R12 2.86877 -0.00083 0.00000 -0.00994 -0.00953 2.85923 R13 2.03746 0.00018 0.00000 -0.00055 -0.00055 2.03691 R14 2.04944 0.00003 0.00000 -0.00020 -0.00020 2.04924 R15 2.86801 0.00092 0.00000 0.02058 0.02204 2.89004 R16 5.66597 0.00003 0.00000 -0.02738 -0.03076 5.63521 R17 2.02801 -0.00009 0.00000 -0.00018 -0.00018 2.02783 R18 2.64716 -0.00082 0.00000 -0.00766 -0.00756 2.63960 R19 2.59291 -0.00129 0.00000 -0.00044 -0.00025 2.59265 R20 2.02797 -0.00013 0.00000 -0.00018 -0.00018 2.02779 R21 2.58859 -0.00137 0.00000 -0.00580 -0.00586 2.58273 R22 2.03392 -0.00146 0.00000 -0.00350 -0.00220 2.03171 R23 4.21845 0.00086 0.00000 -0.02310 -0.02434 4.19411 R24 4.73088 0.00064 0.00000 0.04194 0.04279 4.77366 R25 4.92205 0.00000 0.00000 -0.02944 -0.02907 4.89298 R26 2.03241 -0.00078 0.00000 -0.00106 -0.00004 2.03237 R27 4.34388 0.00041 0.00000 0.00197 -0.00022 4.34366 R28 4.76029 -0.00081 0.00000 -0.09798 -0.09858 4.66171 R29 5.06095 -0.00031 0.00000 0.00552 0.00505 5.06600 R30 2.00967 -0.00031 0.00000 0.00232 0.00295 2.01261 R31 2.58933 0.00091 0.00000 0.00856 0.00747 2.59679 R32 2.01832 -0.00340 0.00000 -0.01013 -0.00888 2.00943 A1 2.13745 -0.00011 0.00000 -0.00161 -0.00146 2.13599 A2 1.85960 -0.00007 0.00000 0.00023 -0.00024 1.85936 A3 2.28601 0.00018 0.00000 0.00123 0.00146 2.28747 A4 2.13977 -0.00210 0.00000 -0.01668 -0.01438 2.12540 A5 1.56243 0.00011 0.00000 0.12980 0.12805 1.69048 A6 1.86619 -0.00093 0.00000 -0.00551 -0.00631 1.85988 A7 2.27706 0.00302 0.00000 0.02224 0.02071 2.29776 A8 1.91819 0.00089 0.00000 0.01021 0.00980 1.92800 A9 1.96850 -0.00041 0.00000 -0.02177 -0.02299 1.94551 A10 1.88843 0.00002 0.00000 0.01118 0.01216 1.90060 A11 1.95873 0.00033 0.00000 0.01027 0.00965 1.96838 A12 1.85929 -0.00016 0.00000 0.00143 0.00243 1.86172 A13 1.92802 0.00051 0.00000 0.00183 0.00232 1.93034 A14 1.85394 -0.00032 0.00000 -0.00191 -0.00246 1.85147 A15 1.94985 -0.00019 0.00000 -0.01091 -0.01103 1.93882 A16 1.88439 0.00068 0.00000 0.01907 0.01985 1.90424 A17 1.97040 -0.00050 0.00000 -0.01402 -0.01497 1.95543 A18 1.85297 -0.00003 0.00000 0.00251 0.00238 1.85534 A19 1.94584 0.00078 0.00000 0.01507 0.01487 1.96072 A20 1.85264 -0.00073 0.00000 -0.01026 -0.00945 1.84319 A21 1.82136 -0.00020 0.00000 -0.00881 -0.01135 1.81001 A22 2.18065 0.00158 0.00000 0.04034 0.03480 2.21545 A23 0.88362 0.00170 0.00000 0.01983 0.02013 0.90375 A24 1.32149 -0.00010 0.00000 -0.00321 -0.00343 1.31807 A25 2.08468 0.00000 0.00000 -0.00023 -0.00038 2.08431 A26 2.09671 -0.00028 0.00000 -0.00776 -0.00768 2.08903 A27 2.07521 0.00019 0.00000 0.00299 0.00266 2.07788 A28 2.08458 -0.00042 0.00000 -0.00157 -0.00162 2.08296 A29 2.07260 0.00095 0.00000 0.00460 0.00426 2.07686 A30 2.10003 -0.00052 0.00000 -0.00115 -0.00097 2.09906 A31 2.09188 -0.00035 0.00000 -0.00280 -0.00259 2.08929 A32 2.01944 0.00012 0.00000 0.00317 0.00381 2.02325 A33 1.74505 -0.00038 0.00000 0.00514 0.00459 1.74964 A34 2.17863 -0.00052 0.00000 0.00684 0.00430 2.18293 A35 2.09404 0.00030 0.00000 0.00083 0.00024 2.09428 A36 1.63388 0.00023 0.00000 -0.00423 -0.00482 1.62906 A37 1.46066 0.00045 0.00000 -0.03335 -0.03247 1.42819 A38 1.44494 0.00003 0.00000 0.02594 0.02618 1.47112 A39 2.09040 -0.00049 0.00000 -0.01199 -0.01155 2.07885 A40 2.02373 0.00040 0.00000 0.01124 0.01215 2.03588 A41 1.71030 -0.00003 0.00000 -0.01275 -0.01351 1.69679 A42 2.13004 -0.00078 0.00000 -0.01496 -0.01718 2.11286 A43 2.09728 0.00013 0.00000 -0.00338 -0.00444 2.09284 A44 1.63899 0.00005 0.00000 0.01956 0.01896 1.65795 A45 1.52061 0.00068 0.00000 0.04764 0.04829 1.56890 A46 1.41634 0.00003 0.00000 -0.02591 -0.02543 1.39092 A47 1.65332 -0.00001 0.00000 -0.02678 -0.02661 1.62671 A48 1.47794 0.00022 0.00000 -0.05459 -0.05382 1.42413 A49 2.08609 0.00011 0.00000 -0.00027 -0.00071 2.08538 A50 1.88516 0.00003 0.00000 0.00752 0.00724 1.89240 A51 1.87049 0.00007 0.00000 0.00182 -0.00035 1.87015 A52 1.35878 0.00013 0.00000 0.05796 0.05877 1.41755 A53 2.29128 -0.00024 0.00000 0.00125 -0.00225 2.28903 A54 2.21432 -0.00016 0.00000 -0.01419 -0.01320 2.20112 A55 1.69629 -0.00019 0.00000 0.05471 0.05316 1.74945 A56 1.57548 0.00005 0.00000 0.08115 0.08009 1.65558 A57 1.88413 0.00015 0.00000 -0.00534 -0.00495 1.87918 A58 2.09900 -0.00046 0.00000 0.00785 0.00801 2.10701 A59 0.79500 -0.00010 0.00000 0.00121 0.00229 0.79729 A60 0.89246 0.00006 0.00000 0.00324 0.00463 0.89709 A61 1.80686 -0.00017 0.00000 0.05501 0.05402 1.86088 A62 2.13311 -0.00019 0.00000 -0.08053 -0.08019 2.05292 A63 1.87381 -0.00025 0.00000 -0.00777 -0.00908 1.86473 A64 2.28020 -0.00040 0.00000 -0.01282 -0.01605 2.26415 A65 1.27923 -0.00010 0.00000 -0.07194 -0.07148 1.20775 A66 2.20797 0.00042 0.00000 0.00429 0.00430 2.21227 D1 3.00958 0.00033 0.00000 0.05418 0.05619 3.06577 D2 -0.14729 0.00037 0.00000 0.04472 0.04540 -0.10189 D3 -1.80020 -0.00029 0.00000 -0.01066 -0.00783 -1.80803 D4 -2.18445 -0.00003 0.00000 -0.00053 0.00256 -2.18188 D5 2.82804 -0.00030 0.00000 -0.03513 -0.03370 2.79434 D6 0.11581 -0.00021 0.00000 -0.01722 -0.01678 0.09904 D7 1.32432 -0.00025 0.00000 -0.02128 -0.01995 1.30437 D8 0.94008 0.00000 0.00000 -0.01115 -0.00956 0.93052 D9 -0.33062 -0.00026 0.00000 -0.04575 -0.04582 -0.37644 D10 -3.04285 -0.00018 0.00000 -0.02784 -0.02890 -3.07175 D11 -3.03622 -0.00060 0.00000 -0.05192 -0.05428 -3.09050 D12 1.80287 -0.00027 0.00000 -0.05407 -0.05632 1.74655 D13 0.12314 -0.00052 0.00000 -0.05464 -0.05580 0.06734 D14 -1.63513 0.00047 0.00000 0.10177 0.10018 -1.53495 D15 1.88875 0.00011 0.00000 0.05503 0.05447 1.94322 D16 2.27998 0.00005 0.00000 0.06400 0.06374 2.34373 D17 -0.04713 0.00042 0.00000 0.04321 0.04431 -0.00282 D18 -2.76879 0.00005 0.00000 0.02795 0.02748 -2.74131 D19 -1.23316 0.00027 0.00000 0.05260 0.05327 -1.17989 D20 -0.84193 0.00021 0.00000 0.06157 0.06255 -0.77938 D21 3.11414 0.00058 0.00000 0.04078 0.04312 -3.12593 D22 0.39248 0.00022 0.00000 0.02552 0.02628 0.41876 D23 -0.02999 -0.00030 0.00000 -0.04937 -0.04873 -0.07872 D24 2.00115 -0.00004 0.00000 -0.04089 -0.04010 1.96105 D25 -2.23960 -0.00079 0.00000 -0.04945 -0.04792 -2.28752 D26 -2.08211 0.00013 0.00000 -0.04550 -0.04586 -2.12797 D27 -0.05097 0.00039 0.00000 -0.03702 -0.03723 -0.08820 D28 1.99146 -0.00036 0.00000 -0.04558 -0.04504 1.94642 D29 2.16123 0.00032 0.00000 -0.05607 -0.05627 2.10496 D30 -2.09081 0.00059 0.00000 -0.04759 -0.04764 -2.13846 D31 -0.04838 -0.00017 0.00000 -0.05615 -0.05546 -0.10384 D32 1.32254 0.00073 0.00000 -0.07066 -0.06946 1.25308 D33 1.65672 0.00085 0.00000 -0.11453 -0.11975 1.53697 D34 1.43919 0.00049 0.00000 -0.01475 -0.01586 1.42334 D35 -2.89144 0.00042 0.00000 -0.06839 -0.06605 -2.95749 D36 -2.55726 0.00053 0.00000 -0.11227 -0.11634 -2.67360 D37 -2.77479 0.00017 0.00000 -0.01248 -0.01245 -2.78723 D38 -0.88519 0.00021 0.00000 -0.06894 -0.06645 -0.95165 D39 -0.55101 0.00032 0.00000 -0.11281 -0.11674 -0.66775 D40 -0.76854 -0.00004 0.00000 -0.01303 -0.01285 -0.78139 D41 0.60921 -0.00033 0.00000 0.04276 0.04260 0.65181 D42 -2.92941 -0.00017 0.00000 0.03131 0.03177 -2.89764 D43 -1.12186 -0.00026 0.00000 0.03026 0.03108 -1.09078 D44 -1.25566 -0.00028 0.00000 -0.00311 -0.00260 -1.25825 D45 2.82238 -0.00022 0.00000 0.02323 0.02133 2.84372 D46 -0.71624 -0.00006 0.00000 0.01178 0.01050 -0.70573 D47 1.09131 -0.00015 0.00000 0.01073 0.00982 1.10113 D48 0.95751 -0.00017 0.00000 -0.02264 -0.02386 0.93365 D49 -1.45119 -0.00033 0.00000 0.02478 0.02399 -1.42720 D50 1.29337 -0.00017 0.00000 0.01332 0.01316 1.30653 D51 3.10092 -0.00026 0.00000 0.01228 0.01247 3.11340 D52 2.96712 -0.00028 0.00000 -0.02109 -0.02121 2.94592 D53 -0.53625 0.00027 0.00000 0.03168 0.03098 -0.50527 D54 3.01875 0.00003 0.00000 0.02840 0.02716 3.04591 D55 1.21030 0.00021 0.00000 0.02903 0.02735 1.23765 D56 1.28201 0.00022 0.00000 -0.01351 -0.01446 1.26755 D57 -2.74800 0.00030 0.00000 0.04538 0.04583 -2.70216 D58 0.80701 0.00005 0.00000 0.04210 0.04202 0.84903 D59 -1.00144 0.00024 0.00000 0.04272 0.04220 -0.95924 D60 -0.92974 0.00025 0.00000 0.00019 0.00040 -0.92934 D61 1.52486 0.00036 0.00000 0.04065 0.04097 1.56583 D62 -1.20333 0.00011 0.00000 0.03737 0.03715 -1.16617 D63 -3.01178 0.00030 0.00000 0.03800 0.03734 -2.97444 D64 -2.94007 0.00031 0.00000 -0.00454 -0.00447 -2.94454 D65 -2.26412 -0.00054 0.00000 -0.11078 -0.11017 -2.37430 D66 -1.72969 -0.00076 0.00000 -0.11373 -0.11351 -1.84320 D67 2.25308 -0.00034 0.00000 -0.04756 -0.04647 2.20661 D68 -1.39418 -0.00010 0.00000 -0.07509 -0.07433 -1.46851 D69 0.64657 -0.00033 0.00000 0.00580 0.00511 0.65168 D70 1.18101 -0.00055 0.00000 0.00286 0.00177 1.18278 D71 -1.11941 -0.00014 0.00000 0.06903 0.06881 -1.05060 D72 1.51652 0.00010 0.00000 0.04150 0.04095 1.55747 D73 -0.01495 0.00011 0.00000 -0.00157 -0.00165 -0.01660 D74 -2.91456 0.00015 0.00000 -0.01005 -0.00928 -2.92384 D75 2.88144 -0.00033 0.00000 -0.02533 -0.02607 2.85536 D76 -0.01817 -0.00030 0.00000 -0.03381 -0.03370 -0.05187 D77 -2.78200 -0.00032 0.00000 -0.00410 -0.00482 -2.78682 D78 -0.07153 -0.00012 0.00000 -0.00018 -0.00005 -0.07158 D79 1.69156 0.00006 0.00000 -0.00697 -0.00676 1.68480 D80 1.28811 0.00011 0.00000 0.00973 0.01082 1.29893 D81 0.60652 0.00008 0.00000 0.01873 0.01861 0.62514 D82 -2.96619 0.00029 0.00000 0.02266 0.02339 -2.94280 D83 -1.20310 0.00047 0.00000 0.01586 0.01668 -1.18642 D84 -1.60655 0.00052 0.00000 0.03256 0.03425 -1.57230 D85 -0.60953 0.00028 0.00000 0.00364 0.00369 -0.60584 D86 2.94592 0.00005 0.00000 0.01237 0.01118 2.95710 D87 1.16225 0.00019 0.00000 -0.00179 -0.00305 1.15920 D88 1.58399 -0.00037 0.00000 0.01328 0.01132 1.59532 D89 2.77625 0.00029 0.00000 -0.00487 -0.00392 2.77232 D90 0.04851 0.00007 0.00000 0.00387 0.00356 0.05208 D91 -1.73516 0.00020 0.00000 -0.01030 -0.01066 -1.74582 D92 -1.31341 -0.00036 0.00000 0.00477 0.00371 -1.30971 D93 0.91123 -0.00023 0.00000 0.08087 0.08019 0.99143 D94 -1.01745 -0.00027 0.00000 0.08214 0.08202 -0.93544 D95 3.02607 -0.00060 0.00000 0.07787 0.07716 3.10324 D96 1.09739 -0.00064 0.00000 0.07914 0.07899 1.17638 D97 -0.77024 0.00013 0.00000 0.07097 0.07095 -0.69929 D98 -0.43324 0.00018 0.00000 -0.00214 -0.00201 -0.43525 D99 1.17414 0.00015 0.00000 0.08428 0.08383 1.25797 D100 -2.87874 0.00063 0.00000 0.08133 0.08124 -2.79750 D101 -2.54174 0.00067 0.00000 0.00821 0.00828 -2.53346 D102 -0.93436 0.00065 0.00000 0.09464 0.09412 -0.84024 D103 -0.04150 -0.00013 0.00000 -0.01568 -0.01677 -0.05827 D104 -1.02999 -0.00002 0.00000 -0.05975 -0.05998 -1.08997 D105 -1.85379 0.00012 0.00000 -0.07191 -0.07085 -1.92464 D106 -1.90095 -0.00012 0.00000 -0.12006 -0.11820 -2.01915 D107 2.64661 -0.00002 0.00000 0.00167 0.00230 2.64891 D108 1.72167 -0.00011 0.00000 -0.04205 -0.04392 1.67774 D109 0.73318 0.00001 0.00000 -0.08612 -0.08714 0.64604 D110 -0.09062 0.00015 0.00000 -0.09828 -0.09800 -0.18862 D111 -0.13778 -0.00009 0.00000 -0.14643 -0.14535 -0.28313 D112 -1.87341 0.00001 0.00000 -0.02470 -0.02486 -1.89827 D113 1.68564 0.00009 0.00000 -0.08501 -0.08641 1.59923 D114 0.69716 0.00020 0.00000 -0.12909 -0.12963 0.56753 D115 -0.12665 0.00034 0.00000 -0.14124 -0.14049 -0.26714 D116 -0.17380 0.00010 0.00000 -0.18940 -0.18784 -0.36165 D117 -1.90943 0.00020 0.00000 -0.06767 -0.06735 -1.97678 D118 -2.71319 -0.00013 0.00000 -0.00113 -0.00293 -2.71612 D119 2.58151 -0.00002 0.00000 -0.04521 -0.04614 2.53537 D120 1.75771 0.00012 0.00000 -0.05737 -0.05701 1.70070 D121 1.71055 -0.00012 0.00000 -0.10552 -0.10436 1.60619 D122 -0.02508 -0.00002 0.00000 0.01621 0.01614 -0.00894 Item Value Threshold Converged? Maximum Force 0.006863 0.000450 NO RMS Force 0.000866 0.000300 NO Maximum Displacement 0.334489 0.001800 NO RMS Displacement 0.054834 0.001200 NO Predicted change in Energy=-7.709250D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.989709 -0.632538 2.821987 2 6 0 2.086961 1.638642 3.127283 3 8 0 1.603332 0.606377 2.315952 4 8 0 1.828580 2.790271 2.906520 5 8 0 1.630587 -1.655309 2.340693 6 6 0 4.820698 1.587337 2.063112 7 6 0 4.570668 0.107721 1.627258 8 1 0 4.038711 2.239875 1.710690 9 1 0 5.743674 1.935492 1.611437 10 1 0 3.623146 0.006706 1.123433 11 1 0 5.329608 -0.183999 0.909721 12 6 0 5.558481 -0.564196 3.834881 13 1 0 5.915686 -1.347528 4.475431 14 6 0 5.681361 0.765881 4.243404 15 1 0 6.117503 0.984281 5.199196 16 6 0 4.713948 -0.867075 2.796932 17 1 0 4.465436 -1.891974 2.587779 18 6 0 5.003843 1.734801 3.557772 19 1 0 4.947988 2.732905 3.954432 20 6 0 2.892920 -0.359118 3.959559 21 1 0 3.059934 -1.116037 4.689947 22 6 0 2.917223 0.997256 4.178610 23 1 0 3.097394 1.489219 5.103929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.293670 0.000000 3 O 1.392936 1.399187 0.000000 4 O 3.427642 1.200727 2.273521 0.000000 5 O 1.186031 3.417179 2.261985 4.485815 0.000000 6 C 3.676716 2.934009 3.373078 3.333340 4.557259 7 C 2.938828 3.280638 3.086752 4.043714 3.501619 8 H 3.699209 2.485467 2.994283 2.572474 4.622599 9 H 4.706641 3.969566 4.405147 4.211395 5.508462 10 H 2.441687 3.006408 2.421024 3.761395 2.866061 11 H 3.874645 4.330629 4.060457 5.009059 4.230271 12 C 3.710358 4.171886 4.395519 5.101613 4.341828 13 H 4.319535 5.039231 5.203604 6.023893 4.797281 14 C 4.195748 3.863567 4.513406 4.552947 5.088343 15 H 5.030300 4.578895 5.369697 5.187756 5.938930 16 C 2.734431 3.645382 3.475390 4.659779 3.215055 17 H 2.787518 4.291089 3.808843 5.383123 2.855421 18 C 3.902650 2.950045 3.791956 3.408876 4.934874 19 H 4.621695 3.172864 4.288760 3.291218 5.732864 20 C 1.478047 2.309393 2.301448 3.487170 2.427823 21 H 2.206451 3.313133 3.274790 4.467223 2.802292 22 C 2.314506 1.485261 2.312702 2.453214 3.474114 23 H 3.306975 2.224957 3.283968 2.851531 4.435657 6 7 8 9 10 6 C 0.000000 7 C 1.562609 0.000000 8 H 1.077734 2.199095 0.000000 9 H 1.084945 2.171852 1.734761 0.000000 10 H 2.194430 1.077887 2.346190 2.907748 0.000000 11 H 2.174150 1.084412 2.860616 2.270704 1.730333 12 C 2.883155 2.510149 3.832062 3.350588 3.379852 13 H 3.953696 3.469714 4.902681 4.360077 4.280839 14 C 2.483788 2.917367 3.359404 2.880819 3.814028 15 H 3.446795 3.989962 4.250596 3.730491 4.877429 16 C 2.563987 1.529344 3.359911 3.212494 2.180353 17 H 3.536536 2.220913 4.245415 4.151702 2.541407 18 C 1.513042 2.561623 2.144362 2.091852 3.289170 19 H 2.214864 3.528413 2.470676 2.599733 4.147520 20 C 3.331895 2.910739 3.622846 4.348069 2.951384 21 H 4.160383 3.627666 4.593051 5.098187 3.781241 22 C 2.906329 3.167735 2.982024 3.931856 3.288407 23 H 3.496566 4.020735 3.600505 4.404482 4.280024 11 12 13 14 15 11 H 0.000000 12 C 2.958630 0.000000 13 H 3.796258 1.073084 0.000000 14 C 3.484170 1.396816 2.138982 0.000000 15 H 4.515002 2.138140 2.449877 1.073060 0.000000 16 C 2.099332 1.371973 2.119521 2.386360 3.341910 17 H 2.545555 2.124383 2.441900 3.359130 4.221571 18 C 3.286349 2.381134 3.342800 1.366722 2.120800 19 H 4.233701 3.355275 4.225851 2.119086 2.444359 20 C 3.907636 2.676343 3.221830 3.020197 3.706664 21 H 4.506686 2.697851 2.873139 3.257745 3.744249 22 C 4.230909 3.087478 3.817970 2.774562 3.359101 23 H 5.037243 3.447309 4.047828 2.817908 3.063511 16 17 18 19 20 16 C 0.000000 17 H 1.075137 0.000000 18 C 2.726294 3.792659 0.000000 19 H 3.788726 4.846659 1.075486 0.000000 20 C 2.219429 2.589253 3.000320 3.712672 0.000000 21 H 2.526114 2.645113 3.631512 4.349723 1.065029 22 C 2.934789 3.643536 2.298564 2.680810 1.374163 23 H 3.672548 4.431141 2.466872 2.508545 2.183516 21 22 23 21 H 0.000000 22 C 2.178954 0.000000 23 H 2.638209 1.063346 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.545673 1.059278 -0.175973 2 6 0 -1.329227 -1.223117 -0.244882 3 8 0 -1.986035 -0.147424 0.362747 4 8 0 -1.592474 -2.361825 0.030420 5 8 0 -2.017635 2.102623 0.132821 6 6 0 1.151649 -0.957543 1.298859 7 6 0 0.782625 0.541455 1.540884 8 1 0 0.335647 -1.611658 1.559217 9 1 0 1.981979 -1.223648 1.944495 10 1 0 -0.245474 0.642958 1.848377 11 1 0 1.383868 0.927775 2.356490 12 6 0 2.150700 1.063974 -0.497790 13 1 0 2.600543 1.804335 -1.131048 14 6 0 2.385582 -0.289540 -0.750623 15 1 0 3.000397 -0.569826 -1.584230 16 6 0 1.117135 1.417105 0.332483 17 1 0 0.805114 2.444043 0.395413 18 6 0 1.617976 -1.225090 -0.115443 19 1 0 1.665922 -2.255202 -0.420798 20 6 0 -0.436505 0.729501 -1.095547 21 1 0 -0.155639 1.427287 -1.849533 22 6 0 -0.333457 -0.638256 -1.178894 23 1 0 0.031965 -1.199663 -2.004723 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2051947 0.8994108 0.6845236 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 824.0468768163 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) = -605.602550269 A.U. after 15 cycles Convg = 0.7946D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000917586 0.007847162 0.002346592 2 6 -0.002802615 0.012200702 -0.001431508 3 8 -0.000398844 0.002998571 -0.000585644 4 8 0.004059571 -0.016582667 0.004019796 5 8 -0.003415699 -0.008803400 -0.003736329 6 6 -0.000836300 -0.000205040 -0.002712870 7 6 0.001768651 -0.001018248 0.004925054 8 1 -0.000705480 0.000691018 -0.001052291 9 1 -0.000022551 -0.000327381 -0.000601665 10 1 -0.000217251 -0.000697111 0.001032512 11 1 0.000402374 0.001361290 0.000124200 12 6 -0.000606579 -0.000521131 0.000808217 13 1 0.000297658 -0.000006189 0.000134666 14 6 0.001446926 0.000069908 0.001029479 15 1 0.000084565 -0.000158105 0.000099162 16 6 -0.000073168 0.000231076 -0.003339752 17 1 0.000687788 0.000704059 -0.000290146 18 6 0.000300503 0.000398106 0.000902257 19 1 0.000040776 -0.001032392 -0.001198823 20 6 0.000020458 0.001493933 0.002254737 21 1 0.000134299 0.000516828 -0.001182209 22 6 0.000615320 0.000742473 -0.001141893 23 1 -0.001697988 0.000096535 -0.000403544 ------------------------------------------------------------------- Cartesian Forces: Max 0.016582667 RMS 0.003240050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015526767 RMS 0.001445260 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03945 -0.00102 0.00081 0.00308 0.00455 Eigenvalues --- 0.00692 0.00895 0.01104 0.01344 0.01475 Eigenvalues --- 0.01487 0.01553 0.01720 0.02037 0.02327 Eigenvalues --- 0.02386 0.02758 0.03066 0.03186 0.03311 Eigenvalues --- 0.03406 0.03919 0.04059 0.04197 0.04512 Eigenvalues --- 0.05242 0.06063 0.06320 0.06577 0.07038 Eigenvalues --- 0.07119 0.08548 0.08974 0.10119 0.12522 Eigenvalues --- 0.13855 0.14228 0.14592 0.16217 0.17200 Eigenvalues --- 0.18805 0.19503 0.20941 0.22331 0.23691 Eigenvalues --- 0.25031 0.29140 0.29551 0.30367 0.31183 Eigenvalues --- 0.31525 0.32421 0.39932 0.40165 0.40228 Eigenvalues --- 0.40487 0.40836 0.42664 0.46814 0.50718 Eigenvalues --- 0.56751 0.57099 0.66719 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R29 R24 1 0.44181 0.39164 0.29416 0.27080 0.25858 R28 D77 D89 D118 D119 1 0.22293 -0.13265 0.13031 -0.11951 -0.11819 RFO step: Lambda0=3.482368915D-06 Lambda=-1.50579282D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.900 Iteration 1 RMS(Cart)= 0.04049134 RMS(Int)= 0.00191536 Iteration 2 RMS(Cart)= 0.00153891 RMS(Int)= 0.00090490 Iteration 3 RMS(Cart)= 0.00000297 RMS(Int)= 0.00090490 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63227 0.00096 0.00000 -0.00130 -0.00213 2.63014 R2 2.24127 0.01014 0.00000 0.02132 0.02132 2.26260 R3 2.79310 0.00297 0.00000 0.02132 0.02110 2.81421 R4 2.64408 -0.00132 0.00000 -0.00057 -0.00091 2.64317 R5 2.26905 -0.01553 0.00000 -0.03889 -0.03886 2.23019 R6 4.69685 0.00096 0.00000 0.10749 0.10767 4.80452 R7 2.80674 -0.00157 0.00000 -0.01553 -0.01418 2.79256 R8 4.86127 -0.00170 0.00000 -0.02339 -0.02232 4.83895 R9 2.95290 -0.00221 0.00000 -0.00838 -0.00792 2.94498 R10 2.03662 0.00015 0.00000 0.01768 0.01894 2.05556 R11 2.05025 0.00013 0.00000 0.00097 0.00097 2.05122 R12 2.85923 0.00127 0.00000 0.01931 0.01899 2.87823 R13 2.03691 -0.00023 0.00000 -0.00057 -0.00057 2.03634 R14 2.04924 -0.00017 0.00000 -0.00042 -0.00042 2.04883 R15 2.89004 -0.00370 0.00000 -0.02901 -0.02850 2.86155 R16 5.63521 -0.00041 0.00000 0.07109 0.06894 5.70415 R17 2.02783 0.00018 0.00000 0.00019 0.00019 2.02803 R18 2.63960 0.00020 0.00000 0.00657 0.00763 2.64723 R19 2.59265 0.00068 0.00000 0.00026 0.00077 2.59342 R20 2.02779 0.00009 0.00000 0.00026 0.00026 2.02805 R21 2.58273 0.00134 0.00000 0.00797 0.00850 2.59123 R22 2.03171 -0.00094 0.00000 0.00019 0.00129 2.03301 R23 4.19411 0.00112 0.00000 0.03895 0.03786 4.23198 R24 4.77366 -0.00041 0.00000 0.08034 0.08085 4.85451 R25 4.89298 0.00074 0.00000 0.05832 0.05757 4.95055 R26 2.03237 -0.00096 0.00000 -0.00437 -0.00389 2.02848 R27 4.34366 0.00056 0.00000 -0.04277 -0.04363 4.30003 R28 4.66171 0.00036 0.00000 -0.03207 -0.03143 4.63029 R29 5.06600 -0.00023 0.00000 -0.02490 -0.02495 5.04105 R30 2.01261 -0.00078 0.00000 -0.00239 -0.00216 2.01045 R31 2.59679 -0.00081 0.00000 -0.00725 -0.00814 2.58865 R32 2.00943 -0.00061 0.00000 -0.00549 -0.00473 2.00471 A1 2.13599 0.00033 0.00000 0.00361 0.00359 2.13958 A2 1.85936 -0.00044 0.00000 -0.00163 -0.00163 1.85773 A3 2.28747 0.00011 0.00000 -0.00204 -0.00204 2.28543 A4 2.12540 0.00007 0.00000 0.00683 0.00625 2.13165 A5 1.69048 -0.00087 0.00000 0.08635 0.08691 1.77739 A6 1.85988 0.00137 0.00000 0.00648 0.00629 1.86617 A7 2.29776 -0.00143 0.00000 -0.01302 -0.01240 2.28536 A8 1.92800 -0.00061 0.00000 -0.00324 -0.00312 1.92488 A9 1.94551 0.00087 0.00000 0.03191 0.03490 1.98041 A10 1.90060 -0.00001 0.00000 -0.01432 -0.01538 1.88521 A11 1.96838 -0.00116 0.00000 -0.02252 -0.02390 1.94448 A12 1.86172 -0.00008 0.00000 -0.01324 -0.01326 1.84845 A13 1.93034 -0.00015 0.00000 0.00724 0.00542 1.93576 A14 1.85147 0.00058 0.00000 0.00954 0.01082 1.86229 A15 1.93882 -0.00019 0.00000 0.00002 0.00114 1.93996 A16 1.90424 -0.00123 0.00000 -0.02354 -0.02454 1.87970 A17 1.95543 0.00197 0.00000 0.02512 0.02470 1.98013 A18 1.85534 0.00063 0.00000 0.00485 0.00478 1.86012 A19 1.96072 -0.00162 0.00000 -0.02115 -0.02166 1.93906 A20 1.84319 0.00037 0.00000 0.01371 0.01469 1.85788 A21 1.81001 0.00035 0.00000 -0.07811 -0.07852 1.73149 A22 2.21545 -0.00302 0.00000 -0.06321 -0.06681 2.14863 A23 0.90375 -0.00346 0.00000 -0.02065 -0.02011 0.88364 A24 1.31807 0.00042 0.00000 -0.05348 -0.05293 1.26514 A25 2.08431 -0.00002 0.00000 0.00482 0.00491 2.08922 A26 2.08903 0.00040 0.00000 0.00570 0.00581 2.09484 A27 2.07788 -0.00030 0.00000 -0.00592 -0.00639 2.07149 A28 2.08296 0.00017 0.00000 -0.00173 -0.00173 2.08123 A29 2.07686 -0.00066 0.00000 0.00444 0.00414 2.08099 A30 2.09906 0.00046 0.00000 -0.00068 -0.00049 2.09857 A31 2.08929 0.00019 0.00000 0.00824 0.00742 2.09671 A32 2.02325 -0.00041 0.00000 -0.01743 -0.01737 2.00587 A33 1.74964 -0.00036 0.00000 -0.03189 -0.03255 1.71710 A34 2.18293 -0.00049 0.00000 -0.03973 -0.04093 2.14200 A35 2.09428 0.00025 0.00000 0.01896 0.01957 2.11385 A36 1.62906 0.00016 0.00000 -0.00386 -0.00373 1.62533 A37 1.42819 0.00023 0.00000 -0.01674 -0.01613 1.41206 A38 1.47112 0.00026 0.00000 0.04090 0.04093 1.51205 A39 2.07885 0.00020 0.00000 -0.01337 -0.01326 2.06559 A40 2.03588 -0.00038 0.00000 0.00654 0.00661 2.04249 A41 1.69679 -0.00035 0.00000 -0.00677 -0.00729 1.68950 A42 2.11286 -0.00051 0.00000 -0.01652 -0.01830 2.09456 A43 2.09284 0.00023 0.00000 -0.00471 -0.00511 2.08773 A44 1.65795 0.00036 0.00000 0.02444 0.02419 1.68214 A45 1.56890 0.00025 0.00000 0.05598 0.05656 1.62546 A46 1.39092 0.00017 0.00000 -0.01513 -0.01430 1.37662 A47 1.62671 0.00101 0.00000 -0.00377 -0.00471 1.62200 A48 1.42413 0.00102 0.00000 -0.02355 -0.02424 1.39988 A49 2.08538 0.00004 0.00000 0.00150 0.00136 2.08674 A50 1.89240 -0.00081 0.00000 -0.00689 -0.00642 1.88598 A51 1.87015 -0.00003 0.00000 -0.01829 -0.01893 1.85122 A52 1.41755 -0.00033 0.00000 0.05116 0.05213 1.46968 A53 2.28903 -0.00036 0.00000 -0.02984 -0.03140 2.25763 A54 2.20112 0.00064 0.00000 0.00213 0.00194 2.20307 A55 1.74945 0.00047 0.00000 0.02729 0.02668 1.77613 A56 1.65558 -0.00010 0.00000 0.04149 0.04135 1.69692 A57 1.87918 0.00049 0.00000 0.00612 0.00552 1.88471 A58 2.10701 -0.00094 0.00000 -0.03665 -0.03706 2.06995 A59 0.79729 0.00029 0.00000 -0.00030 -0.00062 0.79667 A60 0.89709 0.00004 0.00000 -0.00231 -0.00254 0.89455 A61 1.86088 -0.00042 0.00000 0.05911 0.05919 1.92007 A62 2.05292 0.00032 0.00000 -0.04427 -0.04608 2.00683 A63 1.86473 -0.00011 0.00000 0.01294 0.01229 1.87702 A64 2.26415 -0.00021 0.00000 0.00757 0.00586 2.27001 A65 1.20775 0.00032 0.00000 -0.01835 -0.01719 1.19056 A66 2.21227 0.00024 0.00000 0.01003 0.01015 2.22243 D1 3.06577 -0.00021 0.00000 0.01480 0.01537 3.08114 D2 -0.10189 0.00002 0.00000 0.01248 0.01261 -0.08928 D3 -1.80803 -0.00027 0.00000 0.02125 0.02210 -1.78593 D4 -2.18188 0.00007 0.00000 0.03865 0.03983 -2.14205 D5 2.79434 -0.00016 0.00000 -0.00698 -0.00663 2.78771 D6 0.09904 -0.00006 0.00000 -0.00091 -0.00087 0.09816 D7 1.30437 0.00000 0.00000 0.01877 0.01914 1.32351 D8 0.93052 0.00034 0.00000 0.03617 0.03687 0.96739 D9 -0.37644 0.00011 0.00000 -0.00946 -0.00959 -0.38603 D10 -3.07175 0.00021 0.00000 -0.00339 -0.00383 -3.07558 D11 -3.09050 0.00053 0.00000 -0.00155 -0.00214 -3.09264 D12 1.74655 -0.00014 0.00000 0.00382 0.00327 1.74981 D13 0.06734 0.00009 0.00000 -0.01801 -0.01835 0.04899 D14 -1.53495 -0.00242 0.00000 0.06934 0.06745 -1.46750 D15 1.94322 0.00015 0.00000 0.04498 0.04484 1.98806 D16 2.34373 -0.00015 0.00000 0.05076 0.05075 2.39448 D17 -0.00282 -0.00007 0.00000 0.01755 0.01798 0.01516 D18 -2.74131 0.00030 0.00000 0.05953 0.05838 -2.68294 D19 -1.17989 -0.00037 0.00000 0.02596 0.02640 -1.15349 D20 -0.77938 -0.00067 0.00000 0.03174 0.03231 -0.74708 D21 -3.12593 -0.00059 0.00000 -0.00147 -0.00046 -3.12640 D22 0.41876 -0.00022 0.00000 0.04050 0.03993 0.45870 D23 -0.07872 0.00000 0.00000 -0.11069 -0.10952 -0.18824 D24 1.96105 -0.00008 0.00000 -0.11908 -0.11778 1.84326 D25 -2.28752 0.00076 0.00000 -0.10214 -0.10086 -2.38838 D26 -2.12797 -0.00041 0.00000 -0.10439 -0.10392 -2.23189 D27 -0.08820 -0.00049 0.00000 -0.11278 -0.11218 -0.20038 D28 1.94642 0.00035 0.00000 -0.09584 -0.09526 1.85116 D29 2.10496 -0.00041 0.00000 -0.09331 -0.09359 2.01137 D30 -2.13846 -0.00050 0.00000 -0.10169 -0.10185 -2.24031 D31 -0.10384 0.00035 0.00000 -0.08476 -0.08493 -0.18877 D32 1.25308 -0.00024 0.00000 -0.06846 -0.06777 1.18531 D33 1.53697 -0.00136 0.00000 -0.12777 -0.12478 1.41220 D34 1.42334 -0.00090 0.00000 -0.02760 -0.02779 1.39554 D35 -2.95749 0.00019 0.00000 -0.07613 -0.07539 -3.03288 D36 -2.67360 -0.00094 0.00000 -0.13543 -0.13240 -2.80599 D37 -2.78723 -0.00048 0.00000 -0.03526 -0.03542 -2.82265 D38 -0.95165 0.00075 0.00000 -0.06853 -0.06728 -1.01892 D39 -0.66775 -0.00038 0.00000 -0.12783 -0.12428 -0.79204 D40 -0.78139 0.00008 0.00000 -0.02766 -0.02730 -0.80869 D41 0.65181 -0.00033 0.00000 0.06099 0.05983 0.71165 D42 -2.89764 -0.00014 0.00000 0.03043 0.02979 -2.86784 D43 -1.09078 -0.00059 0.00000 0.03947 0.03894 -1.05184 D44 -1.25825 -0.00044 0.00000 0.00611 0.00570 -1.25256 D45 2.84372 -0.00018 0.00000 0.09181 0.09196 2.93567 D46 -0.70573 0.00001 0.00000 0.06125 0.06192 -0.64382 D47 1.10113 -0.00043 0.00000 0.07029 0.07106 1.17219 D48 0.93365 -0.00029 0.00000 0.03693 0.03782 0.97147 D49 -1.42720 -0.00003 0.00000 0.08508 0.08502 -1.34218 D50 1.30653 0.00016 0.00000 0.05452 0.05499 1.36152 D51 3.11340 -0.00028 0.00000 0.06356 0.06413 -3.10566 D52 2.94592 -0.00014 0.00000 0.03020 0.03089 2.97680 D53 -0.50527 -0.00013 0.00000 0.06935 0.07046 -0.43481 D54 3.04591 -0.00028 0.00000 0.04016 0.04087 3.08678 D55 1.23765 -0.00011 0.00000 0.04763 0.04813 1.28578 D56 1.26755 0.00000 0.00000 0.02356 0.02484 1.29239 D57 -2.70216 -0.00017 0.00000 0.06608 0.06673 -2.63543 D58 0.84903 -0.00032 0.00000 0.03690 0.03714 0.88616 D59 -0.95924 -0.00015 0.00000 0.04437 0.04440 -0.91484 D60 -0.92934 -0.00004 0.00000 0.02030 0.02111 -0.90823 D61 1.56583 -0.00032 0.00000 0.06292 0.06356 1.62938 D62 -1.16617 -0.00048 0.00000 0.03374 0.03396 -1.13221 D63 -2.97444 -0.00030 0.00000 0.04121 0.04122 -2.93321 D64 -2.94454 -0.00020 0.00000 0.01713 0.01794 -2.92660 D65 -2.37430 0.00012 0.00000 -0.06245 -0.06438 -2.43868 D66 -1.84320 -0.00012 0.00000 -0.06038 -0.06212 -1.90532 D67 2.20661 -0.00017 0.00000 -0.02472 -0.02564 2.18097 D68 -1.46851 0.00009 0.00000 0.01939 0.01672 -1.45178 D69 0.65168 0.00001 0.00000 0.03208 0.03319 0.68487 D70 1.18278 -0.00023 0.00000 0.03415 0.03545 1.21823 D71 -1.05060 -0.00028 0.00000 0.06980 0.07193 -0.97867 D72 1.55747 -0.00002 0.00000 0.11392 0.11430 1.67176 D73 -0.01660 -0.00006 0.00000 -0.01348 -0.01362 -0.03022 D74 -2.92384 -0.00003 0.00000 -0.02302 -0.02282 -2.94666 D75 2.85536 0.00034 0.00000 0.00640 0.00580 2.86116 D76 -0.05187 0.00037 0.00000 -0.00313 -0.00341 -0.05528 D77 -2.78682 -0.00012 0.00000 -0.00651 -0.00726 -2.79409 D78 -0.07158 -0.00012 0.00000 0.01520 0.01531 -0.05626 D79 1.68480 0.00017 0.00000 0.03142 0.03164 1.71644 D80 1.29893 0.00027 0.00000 0.04829 0.04875 1.34768 D81 0.62514 -0.00046 0.00000 -0.02631 -0.02659 0.59854 D82 -2.94280 -0.00045 0.00000 -0.00460 -0.00402 -2.94682 D83 -1.18642 -0.00017 0.00000 0.01163 0.01231 -1.17411 D84 -1.57230 -0.00006 0.00000 0.02849 0.02942 -1.54288 D85 -0.60584 0.00016 0.00000 -0.01571 -0.01538 -0.62122 D86 2.95710 0.00011 0.00000 0.01331 0.01276 2.96986 D87 1.15920 0.00000 0.00000 -0.01194 -0.01262 1.14658 D88 1.59532 -0.00020 0.00000 -0.00266 -0.00388 1.59143 D89 2.77232 0.00023 0.00000 -0.02520 -0.02452 2.74781 D90 0.05208 0.00018 0.00000 0.00382 0.00363 0.05570 D91 -1.74582 0.00007 0.00000 -0.02143 -0.02176 -1.76758 D92 -1.30971 -0.00013 0.00000 -0.01215 -0.01302 -1.32273 D93 0.99143 -0.00033 0.00000 0.04031 0.04097 1.03240 D94 -0.93544 0.00018 0.00000 0.05214 0.05249 -0.88295 D95 3.10324 -0.00015 0.00000 0.04222 0.04240 -3.13755 D96 1.17638 0.00035 0.00000 0.05405 0.05391 1.23029 D97 -0.69929 -0.00099 0.00000 0.03569 0.03669 -0.66260 D98 -0.43525 0.00014 0.00000 -0.01363 -0.01354 -0.44879 D99 1.25797 -0.00030 0.00000 0.05741 0.05809 1.31606 D100 -2.79750 -0.00120 0.00000 0.04572 0.04681 -2.75069 D101 -2.53346 -0.00008 0.00000 -0.00359 -0.00342 -2.53689 D102 -0.84024 -0.00052 0.00000 0.06745 0.06820 -0.77204 D103 -0.05827 0.00007 0.00000 -0.01004 -0.01026 -0.06853 D104 -1.08997 -0.00038 0.00000 -0.03934 -0.03991 -1.12987 D105 -1.92464 -0.00061 0.00000 -0.04885 -0.04832 -1.97295 D106 -2.01915 -0.00014 0.00000 -0.08254 -0.08227 -2.10142 D107 2.64891 -0.00068 0.00000 -0.06929 -0.06949 2.57942 D108 1.67774 0.00089 0.00000 -0.02391 -0.02498 1.65276 D109 0.64604 0.00044 0.00000 -0.05321 -0.05462 0.59142 D110 -0.18862 0.00021 0.00000 -0.06272 -0.06303 -0.25166 D111 -0.28313 0.00068 0.00000 -0.09641 -0.09699 -0.38012 D112 -1.89827 0.00014 0.00000 -0.08316 -0.08421 -1.98247 D113 1.59923 0.00060 0.00000 -0.06127 -0.06094 1.53829 D114 0.56753 0.00015 0.00000 -0.09057 -0.09058 0.47695 D115 -0.26714 -0.00008 0.00000 -0.10008 -0.09899 -0.36613 D116 -0.36165 0.00039 0.00000 -0.13376 -0.13294 -0.49459 D117 -1.97678 -0.00014 0.00000 -0.12052 -0.12016 -2.09694 D118 -2.71612 0.00041 0.00000 -0.00301 -0.00359 -2.71971 D119 2.53537 -0.00004 0.00000 -0.03231 -0.03323 2.50214 D120 1.70070 -0.00027 0.00000 -0.04182 -0.04164 1.65906 D121 1.60619 0.00020 0.00000 -0.07551 -0.07560 1.53060 D122 -0.00894 -0.00033 0.00000 -0.06226 -0.06281 -0.07176 Item Value Threshold Converged? Maximum Force 0.015527 0.000450 NO RMS Force 0.001445 0.000300 NO Maximum Displacement 0.188269 0.001800 NO RMS Displacement 0.040936 0.001200 NO Predicted change in Energy=-1.083515D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.978916 -0.667185 2.844578 2 6 0 2.094933 1.608715 3.068878 3 8 0 1.589728 0.553884 2.301755 4 8 0 1.850393 2.736840 2.823266 5 8 0 1.617012 -1.716822 2.396413 6 6 0 4.842772 1.608362 2.078131 7 6 0 4.537967 0.138752 1.658602 8 1 0 4.116006 2.325549 1.703074 9 1 0 5.794350 1.892126 1.639728 10 1 0 3.555937 0.054433 1.223061 11 1 0 5.244673 -0.136140 0.883700 12 6 0 5.572856 -0.576151 3.822125 13 1 0 5.954080 -1.369866 4.435649 14 6 0 5.687033 0.751423 4.254453 15 1 0 6.130983 0.955321 5.210009 16 6 0 4.723627 -0.859535 2.781968 17 1 0 4.468626 -1.874667 2.533228 18 6 0 5.001457 1.734109 3.587706 19 1 0 4.954724 2.723107 4.002367 20 6 0 2.896921 -0.352791 3.974260 21 1 0 3.065604 -1.080626 4.731663 22 6 0 2.917042 1.006938 4.139284 23 1 0 3.041750 1.543215 5.046062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289868 0.000000 3 O 1.391809 1.398707 0.000000 4 O 3.406517 1.180165 2.259473 0.000000 5 O 1.197316 3.426342 2.272842 4.480153 0.000000 6 C 3.737275 2.920993 3.426984 3.283750 4.643671 7 C 2.933396 3.180894 3.045996 3.915297 3.538290 8 H 3.850538 2.542442 3.143135 2.560662 4.802755 9 H 4.749660 3.975988 4.461839 4.203462 5.572004 10 H 2.374246 2.820881 2.297609 3.558769 2.876375 11 H 3.846065 4.211934 3.980657 4.851501 4.236364 12 C 3.725625 4.175759 4.410647 5.082357 4.356889 13 H 4.339032 5.062908 5.225121 6.025368 4.805104 14 C 4.213113 3.878624 4.543122 4.550822 5.109757 15 H 5.046528 4.615308 5.407595 5.214767 5.952529 16 C 2.752154 3.617266 3.471264 4.603378 3.245712 17 H 2.784529 4.249152 3.773524 5.310862 2.859254 18 C 3.931184 2.955129 3.832296 3.393971 4.978210 19 H 4.657251 3.208064 4.349805 3.320744 5.782074 20 C 1.489214 2.304433 2.308265 3.459166 2.447111 21 H 2.216509 3.307508 3.279372 4.437540 2.820737 22 C 2.314959 1.477758 2.311609 2.421199 3.485190 23 H 3.295758 2.193173 3.258583 2.790142 4.436030 6 7 8 9 10 6 C 0.000000 7 C 1.558417 0.000000 8 H 1.087756 2.227579 0.000000 9 H 1.085458 2.157121 1.734562 0.000000 10 H 2.191297 1.077585 2.387897 2.925956 0.000000 11 H 2.152087 1.084192 2.829341 2.233290 1.733007 12 C 2.889054 2.502581 3.877196 3.302166 3.349736 13 H 3.957619 3.463134 4.949907 4.299219 4.254462 14 C 2.486664 2.904162 3.384602 2.854734 3.770504 15 H 3.448857 3.977056 4.270392 3.706458 4.830964 16 C 2.569066 1.514265 3.417305 3.165880 2.151518 17 H 3.532505 2.196277 4.295964 4.092018 2.504190 18 C 1.523092 2.545865 2.164639 2.109091 3.240738 19 H 2.226628 3.513660 2.479566 2.641507 4.099142 20 C 3.350786 2.880437 3.717252 4.345663 2.858187 21 H 4.174951 3.619177 4.677363 5.083637 3.720091 22 C 2.884181 3.087868 3.018505 3.912830 3.133658 23 H 3.472252 3.960563 3.597449 4.393364 4.134754 11 12 13 14 15 11 H 0.000000 12 C 2.989256 0.000000 13 H 3.826445 1.073187 0.000000 14 C 3.513605 1.400855 2.145697 0.000000 15 H 4.549042 2.140826 2.457118 1.073198 0.000000 16 C 2.097191 1.372378 2.123468 2.385696 3.342116 17 H 2.519061 2.136989 2.465888 3.368007 4.235259 18 C 3.296761 2.391391 3.355766 1.371218 2.124666 19 H 4.240925 3.361498 4.235431 2.118339 2.442754 20 C 3.887214 2.689546 3.254772 3.013722 3.700998 21 H 4.521860 2.714419 2.917976 3.233577 3.710855 22 C 4.162129 3.108070 3.867897 2.784133 3.387998 23 H 4.999835 3.520828 4.164170 2.872473 3.148945 16 17 18 19 20 16 C 0.000000 17 H 1.075820 0.000000 18 C 2.730091 3.797249 0.000000 19 H 3.791847 4.851204 1.073426 0.000000 20 C 2.239465 2.619720 2.988921 3.700877 0.000000 21 H 2.568897 2.726186 3.602624 4.309179 1.063887 22 C 2.930832 3.645610 2.275478 2.667607 1.369854 23 H 3.705137 4.475737 2.450243 2.478086 2.182791 21 22 23 21 H 0.000000 22 C 2.175064 0.000000 23 H 2.642718 1.060844 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.597755 1.015593 -0.172649 2 6 0 -1.277715 -1.250658 -0.244583 3 8 0 -1.997839 -0.210158 0.351373 4 8 0 -1.484571 -2.384083 0.011046 5 8 0 -2.114688 2.049698 0.138756 6 6 0 1.214627 -0.988577 1.255999 7 6 0 0.729173 0.467253 1.527217 8 1 0 0.481423 -1.746502 1.522784 9 1 0 2.079265 -1.176723 1.884666 10 1 0 -0.322769 0.489372 1.759849 11 1 0 1.248326 0.829205 2.407525 12 6 0 2.115359 1.176037 -0.432125 13 1 0 2.552066 1.972698 -1.003394 14 6 0 2.406774 -0.154248 -0.760478 15 1 0 3.043274 -0.359791 -1.599748 16 6 0 1.060236 1.431397 0.407475 17 1 0 0.689502 2.431771 0.546029 18 6 0 1.675477 -1.161560 -0.185356 19 1 0 1.781892 -2.166938 -0.546096 20 6 0 -0.455567 0.731315 -1.084982 21 1 0 -0.193722 1.439420 -1.834568 22 6 0 -0.306369 -0.627868 -1.167832 23 1 0 0.032093 -1.188268 -2.002570 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2159359 0.8977253 0.6821280 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 824.7427770015 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) = -605.601336761 A.U. after 14 cycles Convg = 0.6352D-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 -0.001195989 -0.009109027 -0.001041299 2 6 0.002528814 -0.018278739 0.005191958 3 8 -0.001468008 -0.001442746 -0.001967293 4 8 -0.005171096 0.020914146 -0.005424067 5 8 0.002767669 0.010234568 0.004701195 6 6 -0.000171357 0.003993107 0.002567395 7 6 -0.002341858 0.003518434 -0.006228662 8 1 0.000925709 -0.007222605 0.001735020 9 1 0.000467329 0.000553612 0.001909670 10 1 0.002006947 0.000490855 -0.001836127 11 1 -0.000492692 -0.001196177 -0.000273367 12 6 -0.000471217 0.002407009 0.000524971 13 1 -0.000352345 0.000364798 0.000395077 14 6 -0.000462480 -0.001465761 -0.000581364 15 1 -0.000374049 -0.000183109 0.000219889 16 6 0.000108526 -0.000447600 0.002268284 17 1 0.001575374 0.000543919 0.002202503 18 6 0.002648095 -0.001778613 -0.003510353 19 1 -0.000245850 0.000375442 -0.000758007 20 6 -0.004911413 -0.003244897 -0.004023762 21 1 0.001063151 -0.000600199 -0.001171801 22 6 0.002169630 0.001885515 0.002315675 23 1 0.001397109 -0.000311932 0.002784464 ------------------------------------------------------------------- Cartesian Forces: Max 0.020914146 RMS 0.004441191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019355501 RMS 0.001803190 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03940 -0.00444 0.00130 0.00303 0.00460 Eigenvalues --- 0.00705 0.01035 0.01156 0.01343 0.01474 Eigenvalues --- 0.01490 0.01568 0.01722 0.02049 0.02346 Eigenvalues --- 0.02381 0.02767 0.03066 0.03182 0.03321 Eigenvalues --- 0.03407 0.03922 0.04062 0.04188 0.04548 Eigenvalues --- 0.05239 0.06083 0.06317 0.06610 0.07034 Eigenvalues --- 0.07113 0.08540 0.08989 0.10064 0.12474 Eigenvalues --- 0.13920 0.14266 0.14672 0.16081 0.17113 Eigenvalues --- 0.18794 0.19528 0.20952 0.22332 0.23492 Eigenvalues --- 0.25081 0.29019 0.29516 0.30221 0.31124 Eigenvalues --- 0.31466 0.32257 0.39933 0.40168 0.40227 Eigenvalues --- 0.40486 0.40836 0.42653 0.46820 0.50663 Eigenvalues --- 0.56803 0.56992 0.66974 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R29 R24 1 -0.44319 -0.38870 -0.29759 -0.26866 -0.26408 R28 D77 D89 D119 D118 1 -0.22021 0.13291 -0.12768 0.12113 0.11988 RFO step: Lambda0=3.846746602D-05 Lambda=-4.98892980D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.806 Iteration 1 RMS(Cart)= 0.05669736 RMS(Int)= 0.00213066 Iteration 2 RMS(Cart)= 0.00241179 RMS(Int)= 0.00077306 Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.00077305 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63014 0.00006 0.00000 0.00960 0.01066 2.64080 R2 2.26260 -0.01157 0.00000 -0.01846 -0.01846 2.24414 R3 2.81421 -0.00278 0.00000 -0.01470 -0.01441 2.79980 R4 2.64317 0.00149 0.00000 0.00041 0.00079 2.64396 R5 2.23019 0.01936 0.00000 0.05250 0.05333 2.28352 R6 4.80452 0.00012 0.00000 0.12191 0.12115 4.92567 R7 2.79256 0.00139 0.00000 0.03210 0.03134 2.82390 R8 4.83895 0.00306 0.00000 0.00510 0.00709 4.84604 R9 2.94498 0.00030 0.00000 -0.02041 -0.02055 2.92443 R10 2.05556 -0.00246 0.00000 -0.02546 -0.02508 2.03048 R11 2.05122 -0.00022 0.00000 -0.00115 -0.00115 2.05007 R12 2.87823 -0.00231 0.00000 -0.01751 -0.01742 2.86081 R13 2.03634 -0.00113 0.00000 -0.00417 -0.00417 2.03217 R14 2.04883 0.00018 0.00000 0.00095 0.00095 2.04977 R15 2.86155 0.00490 0.00000 0.02192 0.02180 2.88334 R16 5.70415 -0.00097 0.00000 -0.01588 -0.01793 5.68622 R17 2.02803 -0.00017 0.00000 -0.00006 -0.00006 2.02797 R18 2.64723 -0.00246 0.00000 -0.00777 -0.00719 2.64004 R19 2.59342 0.00018 0.00000 0.01578 0.01581 2.60923 R20 2.02805 0.00001 0.00000 -0.00046 -0.00046 2.02759 R21 2.59123 -0.00120 0.00000 -0.00012 0.00042 2.59165 R22 2.03301 -0.00042 0.00000 -0.00253 -0.00180 2.03121 R23 4.23198 -0.00001 0.00000 0.00541 0.00549 4.23747 R24 4.85451 0.00029 0.00000 0.00491 0.00578 4.86030 R25 4.95055 -0.00064 0.00000 0.01258 0.01222 4.96277 R26 2.02848 -0.00010 0.00000 -0.00076 -0.00079 2.02769 R27 4.30003 0.00016 0.00000 -0.05482 -0.05584 4.24419 R28 4.63029 0.00058 0.00000 -0.07847 -0.07874 4.55155 R29 5.04105 0.00009 0.00000 -0.06699 -0.06654 4.97450 R30 2.01045 -0.00088 0.00000 -0.00081 -0.00098 2.00947 R31 2.58865 0.00119 0.00000 0.01616 0.01494 2.60359 R32 2.00471 0.00170 0.00000 0.00919 0.00950 2.01420 A1 2.13958 -0.00085 0.00000 -0.00202 -0.00173 2.13785 A2 1.85773 0.00123 0.00000 0.00191 0.00112 1.85885 A3 2.28543 -0.00039 0.00000 0.00071 0.00101 2.28644 A4 2.13165 -0.00117 0.00000 -0.00847 -0.00683 2.12482 A5 1.77739 0.00145 0.00000 0.12616 0.12376 1.90115 A6 1.86617 0.00020 0.00000 0.00082 0.00081 1.86698 A7 2.28536 0.00097 0.00000 0.00765 0.00596 2.29132 A8 1.92488 -0.00105 0.00000 0.00027 -0.00035 1.92453 A9 1.98041 -0.00175 0.00000 -0.02933 -0.03081 1.94961 A10 1.88521 -0.00018 0.00000 0.01515 0.01640 1.90162 A11 1.94448 0.00206 0.00000 0.02146 0.02059 1.96507 A12 1.84845 0.00092 0.00000 0.03698 0.03744 1.88589 A13 1.93576 0.00030 0.00000 -0.02201 -0.02102 1.91474 A14 1.86229 -0.00144 0.00000 -0.01988 -0.02013 1.84216 A15 1.93996 0.00077 0.00000 -0.00073 -0.00105 1.93891 A16 1.87970 0.00130 0.00000 0.02881 0.02928 1.90898 A17 1.98013 -0.00306 0.00000 -0.03573 -0.03562 1.94451 A18 1.86012 -0.00120 0.00000 -0.01300 -0.01311 1.84701 A19 1.93906 0.00195 0.00000 0.01952 0.01901 1.95807 A20 1.85788 0.00030 0.00000 0.00305 0.00370 1.86158 A21 1.73149 0.00050 0.00000 0.00170 -0.00001 1.73147 A22 2.14863 0.00448 0.00000 0.02756 0.02391 2.17254 A23 0.88364 0.00412 0.00000 0.01975 0.01957 0.90320 A24 1.26514 0.00037 0.00000 0.00648 0.00617 1.27131 A25 2.08922 -0.00068 0.00000 -0.00082 -0.00050 2.08872 A26 2.09484 -0.00019 0.00000 -0.00555 -0.00518 2.08966 A27 2.07149 0.00093 0.00000 0.00690 0.00618 2.07767 A28 2.08123 0.00005 0.00000 0.01217 0.01223 2.09346 A29 2.08099 -0.00021 0.00000 -0.02565 -0.02582 2.05517 A30 2.09857 0.00017 0.00000 0.01457 0.01464 2.11321 A31 2.09671 -0.00005 0.00000 0.01165 0.01187 2.10858 A32 2.00587 0.00102 0.00000 0.01462 0.01394 2.01981 A33 1.71710 0.00110 0.00000 0.03608 0.03606 1.75315 A34 2.14200 0.00085 0.00000 0.03580 0.03488 2.17688 A35 2.11385 -0.00105 0.00000 -0.02890 -0.02843 2.08542 A36 1.62533 -0.00065 0.00000 -0.03328 -0.03390 1.59143 A37 1.41206 -0.00030 0.00000 -0.05480 -0.05450 1.35756 A38 1.51205 -0.00075 0.00000 0.01653 0.01590 1.52795 A39 2.06559 0.00061 0.00000 0.00202 0.00228 2.06788 A40 2.04249 -0.00066 0.00000 -0.01967 -0.01964 2.02286 A41 1.68950 0.00045 0.00000 0.02415 0.02367 1.71318 A42 2.09456 0.00076 0.00000 0.02843 0.02776 2.12232 A43 2.08773 0.00010 0.00000 0.01196 0.01179 2.09952 A44 1.68214 -0.00052 0.00000 -0.00121 -0.00187 1.68026 A45 1.62546 -0.00081 0.00000 0.00321 0.00291 1.62837 A46 1.37662 -0.00010 0.00000 -0.01783 -0.01742 1.35920 A47 1.62200 0.00004 0.00000 0.04543 0.04612 1.66813 A48 1.39988 0.00045 0.00000 0.02737 0.02885 1.42873 A49 2.08674 -0.00066 0.00000 -0.02146 -0.02164 2.06510 A50 1.88598 0.00077 0.00000 0.00954 0.00940 1.89538 A51 1.85122 -0.00090 0.00000 -0.03391 -0.03502 1.81620 A52 1.46968 -0.00024 0.00000 0.01243 0.01253 1.48221 A53 2.25763 -0.00071 0.00000 -0.03863 -0.03963 2.21800 A54 2.20307 0.00006 0.00000 0.00750 0.00795 2.21102 A55 1.77613 -0.00006 0.00000 0.04616 0.04531 1.82144 A56 1.69692 0.00030 0.00000 0.04821 0.04753 1.74445 A57 1.88471 -0.00118 0.00000 -0.01672 -0.01691 1.86780 A58 2.06995 0.00154 0.00000 0.01643 0.01626 2.08622 A59 0.79667 -0.00067 0.00000 -0.01160 -0.01103 0.78563 A60 0.89455 -0.00069 0.00000 -0.01555 -0.01501 0.87954 A61 1.92007 0.00021 0.00000 0.04072 0.04027 1.96034 A62 2.00683 -0.00024 0.00000 -0.03572 -0.03530 1.97153 A63 1.87702 0.00027 0.00000 0.01027 0.00982 1.88684 A64 2.27001 0.00028 0.00000 0.01323 0.01247 2.28248 A65 1.19056 0.00008 0.00000 -0.02250 -0.02234 1.16822 A66 2.22243 -0.00030 0.00000 -0.01505 -0.01493 2.20750 D1 3.08114 0.00027 0.00000 -0.03643 -0.03534 3.04580 D2 -0.08928 -0.00014 0.00000 -0.01705 -0.01655 -0.10583 D3 -1.78593 0.00123 0.00000 0.06491 0.06595 -1.71998 D4 -2.14205 0.00100 0.00000 0.07933 0.08004 -2.06201 D5 2.78771 0.00080 0.00000 0.04113 0.04224 2.82994 D6 0.09816 0.00041 0.00000 0.04668 0.04730 0.14546 D7 1.32351 0.00077 0.00000 0.08648 0.08689 1.41040 D8 0.96739 0.00055 0.00000 0.10090 0.10098 1.06837 D9 -0.38603 0.00035 0.00000 0.06269 0.06317 -0.32286 D10 -3.07558 -0.00004 0.00000 0.06824 0.06824 -3.00734 D11 -3.09264 -0.00073 0.00000 -0.02671 -0.02799 -3.12062 D12 1.74981 -0.00047 0.00000 -0.03796 -0.03876 1.71105 D13 0.04899 -0.00016 0.00000 -0.01640 -0.01743 0.03156 D14 -1.46750 0.00099 0.00000 0.06427 0.06586 -1.40164 D15 1.98806 0.00013 0.00000 0.07115 0.07074 2.05881 D16 2.39448 0.00018 0.00000 0.08129 0.08136 2.47584 D17 0.01516 0.00028 0.00000 0.04544 0.04614 0.06130 D18 -2.68294 0.00032 0.00000 0.08022 0.08049 -2.60245 D19 -1.15349 0.00077 0.00000 0.08272 0.08269 -1.07080 D20 -0.74708 0.00082 0.00000 0.09285 0.09331 -0.65377 D21 -3.12640 0.00092 0.00000 0.05701 0.05809 -3.06831 D22 0.45870 0.00096 0.00000 0.09178 0.09244 0.55113 D23 -0.18824 0.00055 0.00000 -0.01824 -0.01798 -0.20623 D24 1.84326 0.00029 0.00000 -0.01729 -0.01697 1.82630 D25 -2.38838 -0.00028 0.00000 -0.01558 -0.01480 -2.40319 D26 -2.23189 0.00056 0.00000 -0.05671 -0.05651 -2.28840 D27 -0.20038 0.00030 0.00000 -0.05577 -0.05550 -0.25588 D28 1.85116 -0.00027 0.00000 -0.05405 -0.05333 1.79783 D29 2.01137 0.00125 0.00000 -0.05385 -0.05399 1.95738 D30 -2.24031 0.00099 0.00000 -0.05290 -0.05298 -2.29328 D31 -0.18877 0.00042 0.00000 -0.05118 -0.05081 -0.23958 D32 1.18531 0.00100 0.00000 -0.03440 -0.03293 1.15238 D33 1.41220 0.00225 0.00000 -0.07583 -0.07815 1.33404 D34 1.39554 0.00170 0.00000 0.00137 0.00116 1.39670 D35 -3.03288 0.00040 0.00000 -0.00828 -0.00647 -3.03935 D36 -2.80599 0.00165 0.00000 -0.04972 -0.05170 -2.85769 D37 -2.82265 0.00110 0.00000 0.02748 0.02761 -2.79504 D38 -1.01892 -0.00063 0.00000 -0.02204 -0.02035 -1.03928 D39 -0.79204 0.00062 0.00000 -0.06348 -0.06558 -0.85762 D40 -0.80869 0.00007 0.00000 0.01372 0.01373 -0.79496 D41 0.71165 0.00003 0.00000 0.05664 0.05731 0.76896 D42 -2.86784 0.00016 0.00000 0.04622 0.04744 -2.82040 D43 -1.05184 0.00024 0.00000 0.04375 0.04524 -1.00660 D44 -1.25256 0.00004 0.00000 0.02695 0.02758 -1.22498 D45 2.93567 -0.00045 0.00000 0.01715 0.01606 2.95173 D46 -0.64382 -0.00032 0.00000 0.00673 0.00619 -0.63763 D47 1.17219 -0.00024 0.00000 0.00426 0.00399 1.17618 D48 0.97147 -0.00044 0.00000 -0.01254 -0.01367 0.95780 D49 -1.34218 -0.00002 0.00000 0.03864 0.03862 -1.30356 D50 1.36152 0.00012 0.00000 0.02822 0.02875 1.39027 D51 -3.10566 0.00019 0.00000 0.02575 0.02655 -3.07912 D52 2.97680 -0.00001 0.00000 0.00895 0.00889 2.98569 D53 -0.43481 0.00009 0.00000 0.02945 0.02883 -0.40598 D54 3.08678 0.00054 0.00000 0.04310 0.04240 3.12918 D55 1.28578 -0.00002 0.00000 0.01491 0.01386 1.29963 D56 1.29239 0.00023 0.00000 -0.01254 -0.01376 1.27863 D57 -2.63543 -0.00011 0.00000 0.04283 0.04312 -2.59231 D58 0.88616 0.00034 0.00000 0.05649 0.05669 0.94285 D59 -0.91484 -0.00022 0.00000 0.02829 0.02814 -0.88670 D60 -0.90823 0.00003 0.00000 0.00084 0.00053 -0.90770 D61 1.62938 0.00015 0.00000 0.04653 0.04677 1.67615 D62 -1.13221 0.00059 0.00000 0.06019 0.06033 -1.07188 D63 -2.93321 0.00004 0.00000 0.03200 0.03179 -2.90143 D64 -2.92660 0.00028 0.00000 0.00454 0.00418 -2.92243 D65 -2.43868 0.00018 0.00000 -0.07339 -0.07359 -2.51227 D66 -1.90532 0.00048 0.00000 -0.05675 -0.05705 -1.96236 D67 2.18097 0.00017 0.00000 -0.04623 -0.04559 2.13538 D68 -1.45178 -0.00047 0.00000 -0.06677 -0.06611 -1.51790 D69 0.68487 -0.00030 0.00000 0.01088 0.01023 0.69510 D70 1.21823 0.00000 0.00000 0.02752 0.02678 1.24500 D71 -0.97867 -0.00031 0.00000 0.03804 0.03823 -0.94044 D72 1.67176 -0.00095 0.00000 0.01750 0.01771 1.68947 D73 -0.03022 -0.00012 0.00000 -0.00805 -0.00805 -0.03827 D74 -2.94666 -0.00023 0.00000 -0.01536 -0.01516 -2.96182 D75 2.86116 0.00010 0.00000 -0.00654 -0.00658 2.85458 D76 -0.05528 0.00000 0.00000 -0.01385 -0.01369 -0.06897 D77 -2.79409 0.00013 0.00000 0.01165 0.01138 -2.78271 D78 -0.05626 0.00013 0.00000 0.00740 0.00704 -0.04923 D79 1.71644 -0.00075 0.00000 -0.01248 -0.01217 1.70427 D80 1.34768 -0.00068 0.00000 -0.00021 0.00023 1.34791 D81 0.59854 -0.00002 0.00000 0.00943 0.00922 0.60776 D82 -2.94682 -0.00002 0.00000 0.00518 0.00488 -2.94194 D83 -1.17411 -0.00091 0.00000 -0.01470 -0.01433 -1.18844 D84 -1.54288 -0.00083 0.00000 -0.00242 -0.00193 -1.54480 D85 -0.62122 0.00003 0.00000 -0.01016 -0.00992 -0.63114 D86 2.96986 0.00008 0.00000 0.00870 0.00854 2.97840 D87 1.14658 0.00038 0.00000 0.01755 0.01698 1.16356 D88 1.59143 0.00067 0.00000 0.02806 0.02771 1.61914 D89 2.74781 -0.00006 0.00000 -0.01716 -0.01671 2.73109 D90 0.05570 -0.00001 0.00000 0.00170 0.00174 0.05745 D91 -1.76758 0.00029 0.00000 0.01056 0.01019 -1.75739 D92 -1.32273 0.00058 0.00000 0.02106 0.02092 -1.30181 D93 1.03240 0.00011 0.00000 0.07164 0.07026 1.10266 D94 -0.88295 -0.00057 0.00000 0.05222 0.05214 -0.83081 D95 -3.13755 0.00010 0.00000 0.08223 0.08029 -3.05726 D96 1.23029 -0.00059 0.00000 0.06281 0.06216 1.29245 D97 -0.66260 0.00148 0.00000 0.03512 0.03553 -0.62707 D98 -0.44879 0.00029 0.00000 -0.00575 -0.00545 -0.45424 D99 1.31606 0.00024 0.00000 0.04035 0.04089 1.35695 D100 -2.75069 0.00087 0.00000 0.02854 0.02877 -2.72192 D101 -2.53689 -0.00032 0.00000 -0.01233 -0.01220 -2.54909 D102 -0.77204 -0.00037 0.00000 0.03377 0.03413 -0.73790 D103 -0.06853 -0.00038 0.00000 -0.05572 -0.05646 -0.12499 D104 -1.12987 -0.00055 0.00000 -0.11189 -0.11124 -1.24111 D105 -1.97295 0.00009 0.00000 -0.10564 -0.10506 -2.07801 D106 -2.10142 0.00024 0.00000 -0.12104 -0.12096 -2.22238 D107 2.57942 0.00015 0.00000 -0.08411 -0.08368 2.49573 D108 1.65276 -0.00041 0.00000 -0.01491 -0.01583 1.63693 D109 0.59142 -0.00058 0.00000 -0.07107 -0.07061 0.52081 D110 -0.25166 0.00006 0.00000 -0.06483 -0.06443 -0.31608 D111 -0.38012 0.00021 0.00000 -0.08023 -0.08033 -0.46045 D112 -1.98247 0.00012 0.00000 -0.04330 -0.04305 -2.02553 D113 1.53829 0.00061 0.00000 -0.02482 -0.02538 1.51292 D114 0.47695 0.00044 0.00000 -0.08098 -0.08015 0.39680 D115 -0.36613 0.00108 0.00000 -0.07473 -0.07397 -0.44010 D116 -0.49459 0.00123 0.00000 -0.09014 -0.08988 -0.58447 D117 -2.09694 0.00114 0.00000 -0.05320 -0.05260 -2.14954 D118 -2.71971 -0.00059 0.00000 -0.04018 -0.04112 -2.76083 D119 2.50214 -0.00076 0.00000 -0.09635 -0.09590 2.40624 D120 1.65906 -0.00012 0.00000 -0.09010 -0.08972 1.56934 D121 1.53060 0.00003 0.00000 -0.10550 -0.10562 1.42498 D122 -0.07176 -0.00006 0.00000 -0.06857 -0.06834 -0.14010 Item Value Threshold Converged? Maximum Force 0.019356 0.000450 NO RMS Force 0.001803 0.000300 NO Maximum Displacement 0.387016 0.001800 NO RMS Displacement 0.056694 0.001200 NO Predicted change in Energy=-3.054765D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.923009 -0.724696 2.939621 2 6 0 2.076964 1.563532 3.012362 3 8 0 1.520900 0.470906 2.338191 4 8 0 1.846523 2.701502 2.677513 5 8 0 1.501746 -1.782187 2.601213 6 6 0 4.905605 1.627114 2.096102 7 6 0 4.552273 0.199273 1.615155 8 1 0 4.204285 2.354466 1.730550 9 1 0 5.889327 1.891350 1.722785 10 1 0 3.568824 0.169403 1.181139 11 1 0 5.233940 -0.092824 0.823593 12 6 0 5.555709 -0.570759 3.804443 13 1 0 5.922703 -1.386650 4.397146 14 6 0 5.671237 0.737315 4.281243 15 1 0 6.093171 0.918629 5.250946 16 6 0 4.719017 -0.823075 2.735451 17 1 0 4.479618 -1.839154 2.479300 18 6 0 5.003803 1.725328 3.603593 19 1 0 4.939400 2.714642 4.014033 20 6 0 2.912389 -0.360297 3.980507 21 1 0 3.128751 -1.070682 4.741620 22 6 0 2.934136 1.011660 4.104952 23 1 0 3.054060 1.564193 5.008505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.294555 0.000000 3 O 1.397453 1.399123 0.000000 4 O 3.437060 1.208388 2.279633 0.000000 5 O 1.187548 3.419614 2.268475 4.497573 0.000000 6 C 3.890811 2.974018 3.584920 3.293983 4.844040 7 C 3.085605 3.152863 3.128224 3.835471 3.768847 8 H 4.018372 2.606552 3.334304 2.564413 5.017337 9 H 4.904698 4.037894 4.634603 4.232271 5.789419 10 H 2.569120 2.742739 2.371427 3.408369 3.177755 11 H 3.979836 4.183386 4.049502 4.766536 4.465775 12 C 3.737396 4.157434 4.417539 5.073039 4.398857 13 H 4.308145 5.040923 5.202469 6.023734 4.788182 14 C 4.241066 3.900191 4.590394 4.588945 5.153159 15 H 5.043113 4.642960 5.439693 5.275909 5.949511 16 C 2.805178 3.571137 3.472774 4.547221 3.359874 17 H 2.826688 4.199426 3.756369 5.252622 2.980911 18 C 3.991837 2.990337 3.912215 3.432048 5.056860 19 H 4.699151 3.243753 4.419155 3.369324 5.833952 20 C 1.481588 2.310055 2.307453 3.494063 2.431900 21 H 2.195614 3.321998 3.276911 4.487094 2.781137 22 C 2.322780 1.494343 2.326176 2.464965 3.481171 23 H 3.286118 2.222454 3.267480 2.860968 4.404883 6 7 8 9 10 6 C 0.000000 7 C 1.547542 0.000000 8 H 1.074486 2.186154 0.000000 9 H 1.084849 2.159265 1.747543 0.000000 10 H 2.179235 1.075376 2.340975 2.939935 0.000000 11 H 2.164549 1.084694 2.805707 2.274868 1.723141 12 C 2.858621 2.528403 3.832014 3.241387 3.373023 13 H 3.925820 3.483203 4.905064 4.230675 4.278405 14 C 2.480479 2.941020 3.357553 2.815150 3.788576 15 H 3.444605 4.013828 4.245316 3.665468 4.847370 16 C 2.539096 1.525799 3.372172 3.124615 2.173441 17 H 3.513307 2.215223 4.268828 4.059096 2.559116 18 C 1.513875 2.546883 2.131510 2.085463 3.216886 19 H 2.205066 3.497365 2.425781 2.613425 4.047469 20 C 3.387284 2.932103 3.755162 4.362268 2.923688 21 H 4.175413 3.662510 4.685611 5.050523 3.795853 22 C 2.881137 3.078543 3.009019 3.896374 3.108201 23 H 3.451705 3.952528 3.562659 4.352210 4.105990 11 12 13 14 15 11 H 0.000000 12 C 3.036021 0.000000 13 H 3.862468 1.073153 0.000000 14 C 3.582694 1.397048 2.141937 0.000000 15 H 4.621987 2.144647 2.464213 1.072952 0.000000 16 C 2.110358 1.380746 2.127840 2.393953 3.354034 17 H 2.521911 2.126689 2.442414 3.362313 4.229769 18 C 3.329720 2.370012 3.340436 1.371440 2.133368 19 H 4.259991 3.349273 4.234886 2.125279 2.467145 20 C 3.927753 2.657525 3.207644 2.984366 3.656097 21 H 4.554004 2.649217 2.832784 3.153575 3.606183 22 C 4.156477 3.076849 3.843019 2.756458 3.361764 23 H 5.001107 3.502290 4.160571 2.839411 3.116365 16 17 18 19 20 16 C 0.000000 17 H 1.074869 0.000000 18 C 2.707237 3.774167 0.000000 19 H 3.768127 4.827408 1.073010 0.000000 20 C 2.242372 2.626186 2.977567 3.683089 0.000000 21 H 2.571958 2.744719 3.553673 4.258698 1.063368 22 C 2.903030 3.627451 2.245930 2.632393 1.377761 23 H 3.692954 4.473463 2.408576 2.422192 2.186438 21 22 23 21 H 0.000000 22 C 2.186176 0.000000 23 H 2.649410 1.065871 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.693791 0.963491 -0.144153 2 6 0 -1.221934 -1.279022 -0.260202 3 8 0 -2.027685 -0.304620 0.338839 4 8 0 -1.350427 -2.453634 -0.007262 5 8 0 -2.305737 1.938590 0.147346 6 6 0 1.390260 -1.031177 1.139725 7 6 0 0.770161 0.311588 1.595076 8 1 0 0.741493 -1.860867 1.352411 9 1 0 2.322058 -1.187746 1.672768 10 1 0 -0.267970 0.192088 1.848922 11 1 0 1.260386 0.644655 2.503540 12 6 0 2.020335 1.321479 -0.356847 13 1 0 2.369766 2.208595 -0.849373 14 6 0 2.391465 0.066769 -0.846446 15 1 0 2.993806 -0.006127 -1.731375 16 6 0 0.986628 1.406383 0.554581 17 1 0 0.571848 2.368148 0.796050 18 6 0 1.757535 -1.033752 -0.328920 19 1 0 1.898636 -1.999347 -0.775089 20 6 0 -0.500743 0.785528 -1.004426 21 1 0 -0.255219 1.558126 -1.692585 22 6 0 -0.272848 -0.563612 -1.166008 23 1 0 0.073580 -1.046263 -2.050947 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198012 0.8744293 0.6707876 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 821.0209490669 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) = -605.599980268 A.U. after 16 cycles Convg = 0.5223D-08 -V/T = 2.0021 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 0.004237421 0.006839002 0.000377472 2 6 -0.005332475 0.022930053 -0.004015347 3 8 0.002268268 0.002636243 0.000029570 4 8 0.006266618 -0.028382393 0.009337220 5 8 -0.002290463 -0.005234682 -0.002498693 6 6 0.002429539 0.002576610 0.000547388 7 6 0.001098462 -0.003370170 0.004127009 8 1 -0.001970305 0.001678469 -0.003471919 9 1 -0.000809562 0.001332304 -0.001780507 10 1 -0.003151015 -0.001841825 0.001263831 11 1 0.001248302 0.000553579 0.001056509 12 6 0.000944188 0.002923209 -0.001123420 13 1 -0.000715695 -0.000175428 0.000044533 14 6 0.000555888 -0.005585983 -0.003154790 15 1 -0.000341521 -0.000176321 -0.000132865 16 6 -0.002560131 -0.002630869 0.003621677 17 1 0.000911053 0.000096811 0.000139325 18 6 -0.003214050 0.001136177 0.001686671 19 1 0.001078659 0.000291229 0.000669705 20 6 0.000542497 -0.001000490 -0.005037749 21 1 0.000382743 0.000650816 0.000691287 22 6 -0.000538838 0.005508272 -0.000929694 23 1 -0.001039584 -0.000754610 -0.001447213 ------------------------------------------------------------------- Cartesian Forces: Max 0.028382393 RMS 0.005195259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027254835 RMS 0.002225947 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04058 -0.00370 0.00165 0.00374 0.00448 Eigenvalues --- 0.00694 0.01050 0.01139 0.01360 0.01473 Eigenvalues --- 0.01521 0.01629 0.01724 0.02048 0.02366 Eigenvalues --- 0.02390 0.02867 0.03070 0.03179 0.03396 Eigenvalues --- 0.03459 0.03970 0.04069 0.04183 0.04562 Eigenvalues --- 0.05315 0.06170 0.06317 0.06689 0.07020 Eigenvalues --- 0.07132 0.08499 0.09026 0.10087 0.12539 Eigenvalues --- 0.13930 0.14263 0.14758 0.16021 0.17052 Eigenvalues --- 0.18793 0.19431 0.20888 0.22313 0.23460 Eigenvalues --- 0.25165 0.28903 0.29438 0.30177 0.31069 Eigenvalues --- 0.31409 0.32173 0.39938 0.40163 0.40226 Eigenvalues --- 0.40486 0.40846 0.42519 0.46813 0.50543 Eigenvalues --- 0.56812 0.58150 0.67182 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R29 R24 1 -0.43530 -0.39440 -0.28865 -0.27568 -0.26097 R28 D77 D89 D107 D22 1 -0.23280 0.12964 -0.12784 -0.12170 0.11292 RFO step: Lambda0=3.159830837D-04 Lambda=-4.05522032D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.989 Iteration 1 RMS(Cart)= 0.05993714 RMS(Int)= 0.00278878 Iteration 2 RMS(Cart)= 0.00263028 RMS(Int)= 0.00108542 Iteration 3 RMS(Cart)= 0.00000226 RMS(Int)= 0.00108542 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00108542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64080 0.00021 0.00000 -0.00462 -0.00415 2.63665 R2 2.24414 0.00619 0.00000 0.00419 0.00419 2.24833 R3 2.79980 -0.00044 0.00000 0.00418 0.00435 2.80415 R4 2.64396 -0.00245 0.00000 -0.00214 -0.00208 2.64188 R5 2.28352 -0.02725 0.00000 -0.02031 -0.01916 2.26436 R6 4.92567 -0.00016 0.00000 -0.14408 -0.14502 4.78065 R7 2.82390 -0.00358 0.00000 -0.01380 -0.01356 2.81034 R8 4.84604 -0.00294 0.00000 0.01669 0.01938 4.86542 R9 2.92443 0.00267 0.00000 0.00910 0.00922 2.93365 R10 2.03048 0.00024 0.00000 0.00460 0.00562 2.03611 R11 2.05007 0.00020 0.00000 0.00026 0.00026 2.05032 R12 2.86081 0.00117 0.00000 0.00421 0.00430 2.86511 R13 2.03217 0.00242 0.00000 0.00232 0.00232 2.03448 R14 2.04977 -0.00014 0.00000 -0.00020 -0.00020 2.04958 R15 2.88334 -0.00374 0.00000 -0.00885 -0.00827 2.87507 R16 5.68622 -0.00002 0.00000 -0.02410 -0.02758 5.65864 R17 2.02797 -0.00009 0.00000 0.00000 0.00000 2.02796 R18 2.64004 -0.00226 0.00000 -0.00187 -0.00085 2.63919 R19 2.60923 -0.00216 0.00000 -0.00850 -0.00796 2.60128 R20 2.02759 -0.00028 0.00000 0.00017 0.00017 2.02776 R21 2.59165 0.00249 0.00000 -0.00146 -0.00101 2.59063 R22 2.03121 -0.00067 0.00000 -0.00249 -0.00108 2.03013 R23 4.23747 -0.00153 0.00000 -0.01854 -0.01997 4.21750 R24 4.86030 -0.00203 0.00000 -0.04814 -0.04726 4.81304 R25 4.96277 -0.00024 0.00000 -0.02916 -0.02902 4.93375 R26 2.02769 0.00131 0.00000 -0.00044 0.00017 2.02787 R27 4.24419 -0.00083 0.00000 0.03789 0.03618 4.28038 R28 4.55155 0.00047 0.00000 0.06889 0.06913 4.62068 R29 4.97450 -0.00032 0.00000 0.03498 0.03516 5.00967 R30 2.00947 0.00157 0.00000 0.00048 0.00083 2.01030 R31 2.60359 0.00094 0.00000 0.00069 -0.00075 2.60284 R32 2.01420 -0.00171 0.00000 -0.00419 -0.00334 2.01087 A1 2.13785 -0.00054 0.00000 -0.00061 -0.00043 2.13742 A2 1.85885 -0.00042 0.00000 0.00114 0.00067 1.85952 A3 2.28644 0.00097 0.00000 -0.00062 -0.00039 2.28605 A4 2.12482 0.00058 0.00000 0.00000 0.00126 2.12608 A5 1.90115 -0.00276 0.00000 -0.13686 -0.13859 1.76256 A6 1.86698 0.00003 0.00000 -0.00092 -0.00141 1.86557 A7 2.29132 -0.00061 0.00000 0.00095 0.00016 2.29149 A8 1.92453 0.00065 0.00000 0.00189 0.00173 1.92625 A9 1.94961 0.00157 0.00000 0.00948 0.00899 1.95859 A10 1.90162 0.00036 0.00000 -0.00746 -0.00664 1.89497 A11 1.96507 -0.00276 0.00000 -0.00226 -0.00351 1.96156 A12 1.88589 -0.00106 0.00000 -0.01779 -0.01725 1.86864 A13 1.91474 0.00031 0.00000 0.00967 0.00966 1.92439 A14 1.84216 0.00161 0.00000 0.00711 0.00759 1.84975 A15 1.93891 0.00037 0.00000 0.00157 0.00149 1.94041 A16 1.90898 -0.00130 0.00000 -0.01239 -0.01160 1.89738 A17 1.94451 0.00275 0.00000 0.01713 0.01615 1.96066 A18 1.84701 0.00137 0.00000 0.00591 0.00570 1.85271 A19 1.95807 -0.00255 0.00000 -0.00499 -0.00533 1.95274 A20 1.86158 -0.00078 0.00000 -0.00879 -0.00784 1.85373 A21 1.73147 -0.00023 0.00000 0.04593 0.04371 1.77518 A22 2.17254 -0.00594 0.00000 0.02492 0.01772 2.19026 A23 0.90320 -0.00589 0.00000 -0.00447 -0.00414 0.89906 A24 1.27131 -0.00003 0.00000 0.02178 0.02157 1.29287 A25 2.08872 0.00029 0.00000 -0.00121 -0.00106 2.08766 A26 2.08966 -0.00047 0.00000 0.00227 0.00254 2.09220 A27 2.07767 0.00009 0.00000 -0.00117 -0.00168 2.07598 A28 2.09346 -0.00098 0.00000 -0.00540 -0.00526 2.08820 A29 2.05517 0.00165 0.00000 0.01293 0.01242 2.06759 A30 2.11321 -0.00075 0.00000 -0.00861 -0.00836 2.10486 A31 2.10858 -0.00041 0.00000 -0.01118 -0.01127 2.09732 A32 2.01981 -0.00021 0.00000 -0.00237 -0.00256 2.01725 A33 1.75315 -0.00154 0.00000 -0.00767 -0.00815 1.74501 A34 2.17688 -0.00097 0.00000 -0.00080 -0.00266 2.17421 A35 2.08542 0.00052 0.00000 0.00848 0.00894 2.09436 A36 1.59143 0.00092 0.00000 0.02656 0.02593 1.61735 A37 1.35756 0.00064 0.00000 0.04980 0.05043 1.40799 A38 1.52795 0.00077 0.00000 -0.03279 -0.03252 1.49543 A39 2.06788 -0.00138 0.00000 0.00643 0.00666 2.07454 A40 2.02286 0.00104 0.00000 0.00279 0.00319 2.02605 A41 1.71318 -0.00005 0.00000 -0.00595 -0.00687 1.70630 A42 2.12232 -0.00039 0.00000 0.00101 -0.00111 2.12121 A43 2.09952 0.00037 0.00000 -0.00236 -0.00275 2.09677 A44 1.68026 0.00011 0.00000 -0.00940 -0.01011 1.67015 A45 1.62837 0.00071 0.00000 -0.03647 -0.03605 1.59232 A46 1.35920 -0.00005 0.00000 0.02307 0.02351 1.38271 A47 1.66813 -0.00006 0.00000 -0.01531 -0.01526 1.65286 A48 1.42873 0.00042 0.00000 0.00856 0.00953 1.43827 A49 2.06510 0.00178 0.00000 0.01161 0.01113 2.07623 A50 1.89538 -0.00142 0.00000 -0.00550 -0.00551 1.88987 A51 1.81620 0.00137 0.00000 0.03214 0.03017 1.84636 A52 1.48221 -0.00047 0.00000 -0.04218 -0.04123 1.44098 A53 2.21800 0.00117 0.00000 0.04254 0.03989 2.25790 A54 2.21102 -0.00051 0.00000 -0.00526 -0.00439 2.20663 A55 1.82144 0.00014 0.00000 -0.04563 -0.04684 1.77459 A56 1.74445 0.00000 0.00000 -0.06354 -0.06407 1.68039 A57 1.86780 0.00128 0.00000 0.00888 0.00875 1.87655 A58 2.08622 -0.00127 0.00000 0.00171 0.00152 2.08773 A59 0.78563 0.00040 0.00000 0.00807 0.00868 0.79431 A60 0.87954 0.00096 0.00000 0.01009 0.01080 0.89034 A61 1.96034 -0.00077 0.00000 -0.06324 -0.06391 1.89643 A62 1.97153 0.00126 0.00000 0.06380 0.06381 2.03534 A63 1.88684 -0.00080 0.00000 -0.00579 -0.00686 1.87998 A64 2.28248 -0.00062 0.00000 0.00100 -0.00142 2.28106 A65 1.16822 0.00047 0.00000 0.03750 0.03812 1.20634 A66 2.20750 -0.00033 0.00000 0.00342 0.00392 2.21142 D1 3.04580 -0.00116 0.00000 0.01060 0.01242 3.05821 D2 -0.10583 -0.00018 0.00000 0.00232 0.00302 -0.10281 D3 -1.71998 -0.00193 0.00000 -0.06027 -0.05793 -1.77791 D4 -2.06201 -0.00204 0.00000 -0.07996 -0.07717 -2.13918 D5 2.82994 -0.00130 0.00000 -0.03305 -0.03181 2.79814 D6 0.14546 -0.00077 0.00000 -0.03269 -0.03244 0.11302 D7 1.41040 -0.00085 0.00000 -0.06952 -0.06844 1.34197 D8 1.06837 -0.00095 0.00000 -0.08922 -0.08767 0.98070 D9 -0.32286 -0.00022 0.00000 -0.04230 -0.04231 -0.36517 D10 -3.00734 0.00031 0.00000 -0.04194 -0.04294 -3.05029 D11 -3.12062 0.00067 0.00000 0.02789 0.02602 -3.09460 D12 1.71105 0.00069 0.00000 0.02710 0.02519 1.73625 D13 0.03156 0.00077 0.00000 0.02556 0.02450 0.05606 D14 -1.40164 -0.00185 0.00000 -0.09631 -0.09666 -1.49830 D15 2.05881 -0.00138 0.00000 -0.06843 -0.06897 1.98983 D16 2.47584 -0.00107 0.00000 -0.08018 -0.08022 2.39562 D17 0.06130 -0.00109 0.00000 -0.04500 -0.04404 0.01726 D18 -2.60245 -0.00050 0.00000 -0.07138 -0.07182 -2.67427 D19 -1.07080 -0.00129 0.00000 -0.07106 -0.07070 -1.14150 D20 -0.65377 -0.00098 0.00000 -0.08280 -0.08194 -0.73571 D21 -3.06831 -0.00099 0.00000 -0.04762 -0.04577 -3.11407 D22 0.55113 -0.00041 0.00000 -0.07401 -0.07355 0.47758 D23 -0.20623 -0.00089 0.00000 0.07309 0.07387 -0.13236 D24 1.82630 0.00022 0.00000 0.07372 0.07467 1.90096 D25 -2.40319 0.00010 0.00000 0.06545 0.06732 -2.33586 D26 -2.28840 -0.00077 0.00000 0.09414 0.09405 -2.19435 D27 -0.25588 0.00033 0.00000 0.09478 0.09485 -0.16103 D28 1.79783 0.00021 0.00000 0.08650 0.08751 1.88533 D29 1.95738 -0.00135 0.00000 0.09146 0.09100 2.04838 D30 -2.29328 -0.00025 0.00000 0.09210 0.09179 -2.20149 D31 -0.23958 -0.00037 0.00000 0.08383 0.08445 -0.15513 D32 1.15238 -0.00061 0.00000 0.06871 0.06963 1.22201 D33 1.33404 -0.00174 0.00000 0.14156 0.13982 1.47386 D34 1.39670 -0.00181 0.00000 0.02078 0.01927 1.41597 D35 -3.03935 0.00010 0.00000 0.05375 0.05570 -2.98365 D36 -2.85769 -0.00103 0.00000 0.12660 0.12589 -2.73181 D37 -2.79504 -0.00109 0.00000 0.00582 0.00534 -2.78969 D38 -1.03928 0.00159 0.00000 0.05756 0.06023 -0.97905 D39 -0.85762 0.00046 0.00000 0.13041 0.13042 -0.72720 D40 -0.79496 0.00040 0.00000 0.00963 0.00988 -0.78509 D41 0.76896 -0.00105 0.00000 -0.07105 -0.07094 0.69802 D42 -2.82040 -0.00087 0.00000 -0.05620 -0.05523 -2.87563 D43 -1.00660 -0.00079 0.00000 -0.05828 -0.05679 -1.06339 D44 -1.22498 -0.00048 0.00000 -0.02450 -0.02366 -1.24864 D45 2.95173 -0.00077 0.00000 -0.05297 -0.05433 2.89740 D46 -0.63763 -0.00059 0.00000 -0.03812 -0.03862 -0.67625 D47 1.17618 -0.00051 0.00000 -0.04020 -0.04018 1.13600 D48 0.95780 -0.00020 0.00000 -0.00642 -0.00705 0.95075 D49 -1.30356 -0.00100 0.00000 -0.06524 -0.06571 -1.36927 D50 1.39027 -0.00082 0.00000 -0.05038 -0.05000 1.34027 D51 -3.07912 -0.00074 0.00000 -0.05246 -0.05155 -3.13067 D52 2.98569 -0.00043 0.00000 -0.01869 -0.01842 2.96727 D53 -0.40598 0.00027 0.00000 -0.06062 -0.06100 -0.46698 D54 3.12918 0.00041 0.00000 -0.04895 -0.05026 3.07891 D55 1.29963 0.00030 0.00000 -0.03669 -0.03821 1.26142 D56 1.27863 0.00018 0.00000 -0.00033 -0.00106 1.27757 D57 -2.59231 -0.00040 0.00000 -0.07217 -0.07149 -2.66380 D58 0.94285 -0.00025 0.00000 -0.06050 -0.06075 0.88209 D59 -0.88670 -0.00037 0.00000 -0.04823 -0.04870 -0.93540 D60 -0.90770 -0.00048 0.00000 -0.01187 -0.01156 -0.91925 D61 1.67615 -0.00023 0.00000 -0.07143 -0.07093 1.60521 D62 -1.07188 -0.00009 0.00000 -0.05976 -0.06019 -1.13208 D63 -2.90143 -0.00021 0.00000 -0.04749 -0.04814 -2.94957 D64 -2.92243 -0.00032 0.00000 -0.01113 -0.01099 -2.93342 D65 -2.51227 -0.00075 0.00000 0.10399 0.10248 -2.40979 D66 -1.96236 -0.00082 0.00000 0.09415 0.09250 -1.86987 D67 2.13538 -0.00049 0.00000 0.04795 0.04844 2.18382 D68 -1.51790 -0.00034 0.00000 0.05521 0.05442 -1.46347 D69 0.69510 -0.00025 0.00000 -0.02372 -0.02351 0.67159 D70 1.24500 -0.00031 0.00000 -0.03355 -0.03349 1.21151 D71 -0.94044 0.00002 0.00000 -0.07975 -0.07755 -1.01799 D72 1.68947 0.00016 0.00000 -0.07249 -0.07157 1.61790 D73 -0.03827 0.00004 0.00000 0.01181 0.01178 -0.02650 D74 -2.96182 0.00052 0.00000 0.01829 0.01876 -2.94306 D75 2.85458 -0.00046 0.00000 0.01163 0.01121 2.86579 D76 -0.06897 0.00002 0.00000 0.01811 0.01819 -0.05077 D77 -2.78271 -0.00059 0.00000 0.00501 0.00421 -2.77850 D78 -0.04923 -0.00091 0.00000 -0.00970 -0.00981 -0.05904 D79 1.70427 0.00072 0.00000 -0.00059 -0.00019 1.70408 D80 1.34791 0.00024 0.00000 -0.02102 -0.02013 1.32778 D81 0.60776 -0.00020 0.00000 0.00570 0.00530 0.61306 D82 -2.94194 -0.00052 0.00000 -0.00902 -0.00872 -2.95066 D83 -1.18844 0.00111 0.00000 0.00009 0.00091 -1.18754 D84 -1.54480 0.00063 0.00000 -0.02034 -0.01904 -1.56384 D85 -0.63114 -0.00020 0.00000 0.00892 0.00938 -0.62176 D86 2.97840 -0.00053 0.00000 -0.00809 -0.00866 2.96973 D87 1.16356 -0.00051 0.00000 -0.00194 -0.00298 1.16057 D88 1.61914 -0.00086 0.00000 -0.01366 -0.01501 1.60413 D89 2.73109 0.00031 0.00000 0.01501 0.01600 2.74709 D90 0.05745 -0.00003 0.00000 -0.00200 -0.00205 0.05539 D91 -1.75739 -0.00001 0.00000 0.00415 0.00363 -1.75377 D92 -1.30181 -0.00036 0.00000 -0.00757 -0.00840 -1.31021 D93 1.10266 -0.00147 0.00000 -0.07945 -0.08031 1.02236 D94 -0.83081 -0.00023 0.00000 -0.07541 -0.07557 -0.90638 D95 -3.05726 -0.00189 0.00000 -0.08589 -0.08709 3.13884 D96 1.29245 -0.00065 0.00000 -0.08185 -0.08235 1.21010 D97 -0.62707 -0.00119 0.00000 -0.05896 -0.05807 -0.68514 D98 -0.45424 0.00029 0.00000 0.01063 0.01068 -0.44356 D99 1.35695 -0.00001 0.00000 -0.07274 -0.07208 1.28487 D100 -2.72192 0.00022 0.00000 -0.06219 -0.06129 -2.78320 D101 -2.54909 0.00170 0.00000 0.00740 0.00746 -2.54163 D102 -0.73790 0.00139 0.00000 -0.07598 -0.07530 -0.81320 D103 -0.12499 0.00105 0.00000 0.04687 0.04618 -0.07882 D104 -1.24111 0.00082 0.00000 0.10055 0.10040 -1.14071 D105 -2.07801 0.00064 0.00000 0.09773 0.09884 -1.97917 D106 -2.22238 0.00009 0.00000 0.13554 0.13631 -2.08607 D107 2.49573 0.00012 0.00000 0.07520 0.07581 2.57155 D108 1.63693 0.00106 0.00000 0.04080 0.03922 1.67615 D109 0.52081 0.00084 0.00000 0.09448 0.09344 0.61425 D110 -0.31608 0.00066 0.00000 0.09166 0.09188 -0.22421 D111 -0.46045 0.00010 0.00000 0.12947 0.12935 -0.33110 D112 -2.02553 0.00014 0.00000 0.06913 0.06885 -1.95667 D113 1.51292 0.00093 0.00000 0.07032 0.07023 1.58314 D114 0.39680 0.00071 0.00000 0.12400 0.12445 0.52125 D115 -0.44010 0.00053 0.00000 0.12118 0.12289 -0.31721 D116 -0.58447 -0.00002 0.00000 0.15899 0.16036 -0.42410 D117 -2.14954 0.00001 0.00000 0.09865 0.09986 -2.04968 D118 -2.76083 0.00090 0.00000 0.04164 0.04033 -2.72050 D119 2.40624 0.00067 0.00000 0.09532 0.09455 2.50079 D120 1.56934 0.00050 0.00000 0.09250 0.09299 1.66233 D121 1.42498 -0.00006 0.00000 0.13031 0.13046 1.55544 D122 -0.14010 -0.00003 0.00000 0.06997 0.06997 -0.07013 Item Value Threshold Converged? Maximum Force 0.027255 0.000450 NO RMS Force 0.002226 0.000300 NO Maximum Displacement 0.342770 0.001800 NO RMS Displacement 0.059976 0.001200 NO Predicted change in Energy=-3.144846D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.954143 -0.659178 2.856375 2 6 0 2.085413 1.617927 3.093970 3 8 0 1.565555 0.571571 2.326281 4 8 0 1.838536 2.764531 2.848705 5 8 0 1.563253 -1.694633 2.419827 6 6 0 4.845645 1.597316 2.070224 7 6 0 4.569141 0.134429 1.630327 8 1 0 4.095341 2.280463 1.707901 9 1 0 5.793823 1.912094 1.647064 10 1 0 3.607862 0.046770 1.153535 11 1 0 5.303151 -0.149085 0.883879 12 6 0 5.564373 -0.564451 3.829314 13 1 0 5.935852 -1.357128 4.450058 14 6 0 5.678576 0.759606 4.258639 15 1 0 6.114469 0.971421 5.216009 16 6 0 4.725738 -0.853513 2.776704 17 1 0 4.487690 -1.875041 2.544481 18 6 0 4.994630 1.730043 3.573186 19 1 0 4.933353 2.726286 3.967255 20 6 0 2.899050 -0.363730 3.961724 21 1 0 3.076334 -1.108209 4.700646 22 6 0 2.929671 1.000222 4.151009 23 1 0 3.075791 1.511279 5.072850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.293227 0.000000 3 O 1.395257 1.398020 0.000000 4 O 3.425669 1.198250 2.270797 0.000000 5 O 1.189763 3.420552 2.268135 4.488191 0.000000 6 C 3.751077 2.944039 3.446260 3.318302 4.661893 7 C 2.995200 3.242210 3.113997 3.982221 3.606126 8 H 3.813818 2.529813 3.114887 2.574670 4.766518 9 H 4.776715 3.991538 4.487381 4.220768 5.612786 10 H 2.476451 2.924325 2.412834 3.659281 2.969243 11 H 3.920049 4.284935 4.070564 4.934901 4.328359 12 C 3.740233 4.172130 4.420430 5.091717 4.390094 13 H 4.345224 5.051318 5.227792 6.028300 4.832740 14 C 4.225009 3.873499 4.548221 4.555606 5.132291 15 H 5.053220 4.599382 5.403982 5.206051 5.969928 16 C 2.779542 3.630426 3.495783 4.629402 3.291832 17 H 2.827448 4.274775 3.817381 5.351280 2.932647 18 C 3.932780 2.950553 3.828236 3.399407 4.983271 19 H 4.644471 3.178341 4.321766 3.290974 5.770324 20 C 1.483892 2.311270 2.308175 3.485616 2.435796 21 H 2.205057 3.315894 3.277457 4.467656 2.799186 22 C 2.319771 1.487166 2.318229 2.449359 3.482288 23 H 3.298748 2.215443 3.272232 2.836945 4.427660 6 7 8 9 10 6 C 0.000000 7 C 1.552418 0.000000 8 H 1.077462 2.199083 0.000000 9 H 1.084984 2.158754 1.739034 0.000000 10 H 2.185548 1.076602 2.352518 2.915721 0.000000 11 H 2.160241 1.084589 2.835581 2.252036 1.727738 12 C 2.878229 2.512859 3.840831 3.308797 3.370656 13 H 3.947264 3.470378 4.913143 4.308684 4.272883 14 C 2.486904 2.920568 3.365398 2.856892 3.799693 15 H 3.449293 3.993208 4.254091 3.704733 4.862279 16 C 2.553439 1.521424 3.370689 3.172612 2.166756 17 H 3.522827 2.209135 4.256996 4.105329 2.530254 18 C 1.516149 2.549849 2.142655 2.093274 3.257491 19 H 2.209297 3.508790 2.450654 2.605111 4.105332 20 C 3.348538 2.910804 3.674587 4.349337 2.925209 21 H 4.167667 3.633109 4.634436 5.082454 3.768089 22 C 2.890873 3.129106 2.994425 3.912112 3.217742 23 H 3.486481 3.997096 3.599167 4.391396 4.217691 11 12 13 14 15 11 H 0.000000 12 C 2.986026 0.000000 13 H 3.818024 1.073152 0.000000 14 C 3.515062 1.396600 2.140887 0.000000 15 H 4.547650 2.141129 2.457788 1.073045 0.000000 16 C 2.100573 1.376537 2.125587 2.388762 3.348009 17 H 2.530118 2.127836 2.448802 3.361237 4.229162 18 C 3.295251 2.378006 3.344462 1.370903 2.128007 19 H 4.232223 3.353530 4.232301 2.123226 2.456414 20 C 3.911381 2.676148 3.232255 3.012609 3.700645 21 H 4.521763 2.691697 2.881249 3.233539 3.717623 22 C 4.198625 3.081128 3.831925 2.761515 3.358272 23 H 5.026471 3.471035 4.098241 2.828859 3.089580 16 17 18 19 20 16 C 0.000000 17 H 1.074297 0.000000 18 C 2.716882 3.783101 0.000000 19 H 3.778290 4.836849 1.073101 0.000000 20 C 2.231804 2.610826 2.987692 3.699543 0.000000 21 H 2.546950 2.688681 3.606481 4.323163 1.063806 22 C 2.924193 3.643555 2.265078 2.651001 1.377364 23 H 3.686035 4.455701 2.445157 2.479742 2.186664 21 22 23 21 H 0.000000 22 C 2.183825 0.000000 23 H 2.645799 1.064105 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.609322 1.020929 -0.165142 2 6 0 -1.286994 -1.248132 -0.244898 3 8 0 -2.006918 -0.210977 0.355502 4 8 0 -1.498756 -2.398117 0.016816 5 8 0 -2.141135 2.042321 0.133974 6 6 0 1.230385 -0.975122 1.256978 7 6 0 0.782004 0.480818 1.555632 8 1 0 0.472859 -1.696074 1.516414 9 1 0 2.103175 -1.198825 1.861449 10 1 0 -0.254224 0.516938 1.845459 11 1 0 1.345905 0.851290 2.404807 12 6 0 2.116541 1.154908 -0.464040 13 1 0 2.542866 1.945125 -1.051797 14 6 0 2.394666 -0.174458 -0.789501 15 1 0 3.012201 -0.394909 -1.638899 16 6 0 1.081420 1.426253 0.401841 17 1 0 0.738005 2.436249 0.528678 18 6 0 1.661692 -1.162383 -0.184416 19 1 0 1.739656 -2.176809 -0.525601 20 6 0 -0.459857 0.748882 -1.063281 21 1 0 -0.199074 1.471288 -1.799355 22 6 0 -0.305230 -0.615928 -1.165833 23 1 0 0.041277 -1.154688 -2.015533 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2115932 0.8879953 0.6780339 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 822.6818385521 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) = -605.602506218 A.U. after 15 cycles Convg = 0.9870D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002116588 0.002913421 0.001033291 2 6 -0.002790671 0.008863996 -0.000103207 3 8 0.000998166 0.000699015 -0.000487394 4 8 0.003127661 -0.011956749 0.002984097 5 8 -0.000996713 -0.001753043 -0.000954570 6 6 0.001793952 0.002070736 0.001208157 7 6 0.000045977 -0.001599850 0.000306343 8 1 -0.001296875 -0.000129663 -0.001721879 9 1 -0.000344798 0.000908245 -0.000382265 10 1 -0.001468342 -0.000645457 0.000279073 11 1 0.000279259 0.000087356 0.000332925 12 6 0.000701683 0.001674166 -0.000195207 13 1 -0.000438588 -0.000020722 0.000142494 14 6 0.000580482 -0.002960247 -0.001326741 15 1 -0.000285673 -0.000144314 0.000025357 16 6 -0.001732217 -0.000884083 0.002545881 17 1 0.000649461 -0.000189464 0.000412438 18 6 -0.002035691 0.000044696 0.000098024 19 1 0.000472247 0.000351370 0.000396101 20 6 -0.000156829 0.000546510 -0.003650868 21 1 0.000320706 0.000251472 -0.000043328 22 6 0.001145874 0.002359553 -0.000647629 23 1 -0.000685660 -0.000486945 -0.000251094 ------------------------------------------------------------------- Cartesian Forces: Max 0.011956749 RMS 0.002222833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011134134 RMS 0.000924122 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.04068 0.00044 0.00138 0.00369 0.00483 Eigenvalues --- 0.00595 0.00888 0.01079 0.01376 0.01474 Eigenvalues --- 0.01521 0.01702 0.01735 0.02043 0.02376 Eigenvalues --- 0.02387 0.02910 0.03079 0.03187 0.03399 Eigenvalues --- 0.03566 0.04045 0.04070 0.04200 0.04550 Eigenvalues --- 0.05351 0.06209 0.06390 0.06727 0.07041 Eigenvalues --- 0.07152 0.08569 0.09048 0.10290 0.12813 Eigenvalues --- 0.13937 0.14272 0.14820 0.16197 0.17178 Eigenvalues --- 0.18850 0.19503 0.20936 0.22516 0.23680 Eigenvalues --- 0.25180 0.29136 0.29589 0.30328 0.31180 Eigenvalues --- 0.31513 0.32352 0.39944 0.40167 0.40228 Eigenvalues --- 0.40487 0.40857 0.42649 0.46884 0.50706 Eigenvalues --- 0.57010 0.60602 0.67403 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R24 R29 1 -0.44315 -0.38936 -0.29620 -0.27673 -0.27353 R28 D77 D89 D107 D22 1 -0.23011 0.12907 -0.12405 -0.11644 0.11132 RFO step: Lambda0=1.120107698D-04 Lambda=-1.20552601D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02566331 RMS(Int)= 0.00072977 Iteration 2 RMS(Cart)= 0.00061058 RMS(Int)= 0.00033955 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00033955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63665 -0.00022 0.00000 -0.00484 -0.00483 2.63182 R2 2.24833 0.00220 0.00000 0.00585 0.00585 2.25418 R3 2.80415 -0.00089 0.00000 -0.00638 -0.00632 2.79783 R4 2.64188 -0.00083 0.00000 0.00369 0.00362 2.64549 R5 2.26436 -0.01113 0.00000 -0.02380 -0.02326 2.24110 R6 4.78065 0.00023 0.00000 -0.06118 -0.06121 4.71945 R7 2.81034 -0.00187 0.00000 -0.01603 -0.01564 2.79469 R8 4.86542 -0.00161 0.00000 0.01825 0.01876 4.88418 R9 2.93365 0.00181 0.00000 0.01910 0.01901 2.95266 R10 2.03611 -0.00020 0.00000 0.00317 0.00346 2.03957 R11 2.05032 0.00011 0.00000 0.00004 0.00004 2.05036 R12 2.86511 0.00018 0.00000 -0.00361 -0.00374 2.86137 R13 2.03448 0.00124 0.00000 0.00340 0.00340 2.03788 R14 2.04958 -0.00006 0.00000 -0.00060 -0.00060 2.04898 R15 2.87507 -0.00068 0.00000 0.00287 0.00296 2.87803 R16 5.65864 -0.00023 0.00000 -0.01890 -0.02021 5.63843 R17 2.02796 -0.00005 0.00000 0.00007 0.00007 2.02803 R18 2.63919 -0.00157 0.00000 -0.00060 -0.00016 2.63903 R19 2.60128 -0.00059 0.00000 -0.00780 -0.00761 2.59367 R20 2.02776 -0.00012 0.00000 0.00009 0.00009 2.02786 R21 2.59063 0.00125 0.00000 -0.00409 -0.00385 2.58678 R22 2.03013 -0.00017 0.00000 0.00135 0.00168 2.03180 R23 4.21750 -0.00096 0.00000 -0.01308 -0.01341 4.20409 R24 4.81304 -0.00117 0.00000 -0.07114 -0.07105 4.74199 R25 4.93375 -0.00020 0.00000 -0.01735 -0.01732 4.91642 R26 2.02787 0.00079 0.00000 0.00291 0.00283 2.03070 R27 4.28038 -0.00062 0.00000 0.05006 0.04978 4.33016 R28 4.62068 0.00018 0.00000 0.06169 0.06195 4.68263 R29 5.00967 -0.00017 0.00000 0.04697 0.04715 5.05681 R30 2.01030 0.00057 0.00000 -0.00003 0.00010 2.01041 R31 2.60284 -0.00050 0.00000 -0.00931 -0.00962 2.59322 R32 2.01087 -0.00057 0.00000 -0.00183 -0.00175 2.00912 A1 2.13742 -0.00037 0.00000 0.00143 0.00145 2.13887 A2 1.85952 0.00003 0.00000 -0.00173 -0.00183 1.85768 A3 2.28605 0.00035 0.00000 0.00049 0.00052 2.28656 A4 2.12608 0.00043 0.00000 0.00131 0.00175 2.12783 A5 1.76256 -0.00116 0.00000 -0.07799 -0.07827 1.68429 A6 1.86557 0.00017 0.00000 -0.00018 -0.00044 1.86514 A7 2.29149 -0.00060 0.00000 -0.00123 -0.00147 2.29002 A8 1.92625 -0.00025 0.00000 -0.00387 -0.00397 1.92229 A9 1.95859 0.00013 0.00000 -0.02290 -0.02284 1.93575 A10 1.89497 0.00038 0.00000 0.00898 0.00889 1.90387 A11 1.96156 -0.00084 0.00000 0.00276 0.00246 1.96402 A12 1.86864 -0.00033 0.00000 -0.00758 -0.00745 1.86119 A13 1.92439 0.00028 0.00000 0.01874 0.01858 1.94297 A14 1.84975 0.00042 0.00000 0.00069 0.00100 1.85075 A15 1.94041 0.00030 0.00000 -0.00465 -0.00455 1.93585 A16 1.89738 -0.00022 0.00000 0.00388 0.00391 1.90129 A17 1.96066 0.00040 0.00000 -0.00050 -0.00071 1.95995 A18 1.85271 0.00036 0.00000 0.00479 0.00475 1.85746 A19 1.95274 -0.00068 0.00000 -0.00137 -0.00152 1.95122 A20 1.85373 -0.00018 0.00000 -0.00142 -0.00115 1.85258 A21 1.77518 -0.00021 0.00000 0.03046 0.02953 1.80471 A22 2.19026 -0.00252 0.00000 0.00748 0.00502 2.19528 A23 0.89906 -0.00251 0.00000 -0.00685 -0.00661 0.89245 A24 1.29287 -0.00003 0.00000 0.01869 0.01876 1.31163 A25 2.08766 0.00001 0.00000 -0.00424 -0.00426 2.08340 A26 2.09220 -0.00019 0.00000 -0.00104 -0.00103 2.09117 A27 2.07598 0.00012 0.00000 0.00102 0.00085 2.07683 A28 2.08820 -0.00043 0.00000 -0.00656 -0.00662 2.08159 A29 2.06759 0.00065 0.00000 0.00860 0.00849 2.07608 A30 2.10486 -0.00028 0.00000 -0.00640 -0.00645 2.09841 A31 2.09732 0.00006 0.00000 -0.00401 -0.00410 2.09322 A32 2.01725 -0.00003 0.00000 0.00573 0.00563 2.02288 A33 1.74501 -0.00057 0.00000 -0.00296 -0.00303 1.74198 A34 2.17421 -0.00032 0.00000 0.00454 0.00411 2.17833 A35 2.09436 -0.00008 0.00000 -0.00426 -0.00401 2.09035 A36 1.61735 0.00026 0.00000 0.01206 0.01191 1.62927 A37 1.40799 0.00013 0.00000 0.01916 0.01936 1.42734 A38 1.49543 0.00029 0.00000 -0.01971 -0.01961 1.47581 A39 2.07454 -0.00045 0.00000 0.00310 0.00307 2.07761 A40 2.02605 0.00039 0.00000 0.00786 0.00790 2.03395 A41 1.70630 0.00006 0.00000 -0.00897 -0.00927 1.69703 A42 2.12121 -0.00006 0.00000 -0.00908 -0.00971 2.11150 A43 2.09677 0.00006 0.00000 -0.00372 -0.00378 2.09299 A44 1.67015 -0.00005 0.00000 -0.00743 -0.00758 1.66257 A45 1.59232 0.00016 0.00000 -0.01886 -0.01868 1.57363 A46 1.38271 -0.00002 0.00000 0.01202 0.01211 1.39482 A47 1.65286 -0.00004 0.00000 0.00123 0.00096 1.65382 A48 1.43827 0.00019 0.00000 0.01202 0.01191 1.45018 A49 2.07623 0.00060 0.00000 0.00394 0.00385 2.08008 A50 1.88987 -0.00034 0.00000 0.00118 0.00120 1.89107 A51 1.84636 0.00069 0.00000 0.02189 0.02156 1.86792 A52 1.44098 -0.00029 0.00000 -0.04476 -0.04436 1.39662 A53 2.25790 0.00067 0.00000 0.02739 0.02680 2.28469 A54 2.20663 -0.00038 0.00000 0.00172 0.00175 2.20838 A55 1.77459 0.00015 0.00000 -0.01626 -0.01671 1.75789 A56 1.68039 0.00012 0.00000 -0.02046 -0.02075 1.65964 A57 1.87655 0.00040 0.00000 0.00275 0.00270 1.87925 A58 2.08773 -0.00040 0.00000 0.00776 0.00772 2.09545 A59 0.79431 0.00014 0.00000 0.00774 0.00769 0.80200 A60 0.89034 0.00042 0.00000 0.01242 0.01238 0.90272 A61 1.89643 -0.00029 0.00000 -0.03996 -0.04010 1.85633 A62 2.03534 0.00064 0.00000 0.03821 0.03816 2.07350 A63 1.87998 -0.00027 0.00000 -0.01153 -0.01169 1.86828 A64 2.28106 -0.00014 0.00000 -0.01229 -0.01268 2.26839 A65 1.20634 0.00025 0.00000 0.01854 0.01869 1.22503 A66 2.21142 -0.00024 0.00000 -0.00210 -0.00203 2.20939 D1 3.05821 -0.00068 0.00000 -0.03396 -0.03355 3.02466 D2 -0.10281 -0.00022 0.00000 -0.02521 -0.02509 -0.12790 D3 -1.77791 -0.00083 0.00000 -0.01414 -0.01357 -1.79148 D4 -2.13918 -0.00090 0.00000 -0.02289 -0.02224 -2.16141 D5 2.79814 -0.00052 0.00000 0.02346 0.02376 2.82190 D6 0.11302 -0.00017 0.00000 0.01001 0.01016 0.12318 D7 1.34197 -0.00032 0.00000 -0.00435 -0.00411 1.33786 D8 0.98070 -0.00040 0.00000 -0.01310 -0.01278 0.96792 D9 -0.36517 -0.00002 0.00000 0.03325 0.03322 -0.33195 D10 -3.05029 0.00033 0.00000 0.01980 0.01962 -3.03066 D11 -3.09460 0.00039 0.00000 0.02034 0.01993 -3.07467 D12 1.73625 0.00039 0.00000 0.02417 0.02364 1.75988 D13 0.05606 0.00048 0.00000 0.03038 0.03017 0.08624 D14 -1.49830 -0.00093 0.00000 -0.06340 -0.06390 -1.56220 D15 1.98983 -0.00066 0.00000 -0.04228 -0.04232 1.94751 D16 2.39562 -0.00046 0.00000 -0.04805 -0.04804 2.34759 D17 0.01726 -0.00057 0.00000 -0.02348 -0.02324 -0.00598 D18 -2.67427 -0.00006 0.00000 -0.03896 -0.03913 -2.71340 D19 -1.14150 -0.00057 0.00000 -0.03094 -0.03079 -1.17229 D20 -0.73571 -0.00038 0.00000 -0.03671 -0.03650 -0.77221 D21 -3.11407 -0.00048 0.00000 -0.01214 -0.01170 -3.12578 D22 0.47758 0.00002 0.00000 -0.02762 -0.02760 0.44998 D23 -0.13236 -0.00037 0.00000 0.03011 0.03040 -0.10195 D24 1.90096 0.00011 0.00000 0.03560 0.03592 1.93688 D25 -2.33586 -0.00002 0.00000 0.03602 0.03657 -2.29930 D26 -2.19435 -0.00029 0.00000 0.04743 0.04751 -2.14684 D27 -0.16103 0.00019 0.00000 0.05292 0.05303 -0.10800 D28 1.88533 0.00006 0.00000 0.05334 0.05367 1.93901 D29 2.04838 -0.00056 0.00000 0.03928 0.03912 2.08750 D30 -2.20149 -0.00008 0.00000 0.04477 0.04464 -2.15685 D31 -0.15513 -0.00020 0.00000 0.04519 0.04529 -0.10984 D32 1.22201 -0.00001 0.00000 0.04405 0.04461 1.26662 D33 1.47386 -0.00081 0.00000 0.08407 0.08319 1.55705 D34 1.41597 -0.00054 0.00000 0.00904 0.00901 1.42498 D35 -2.98365 0.00033 0.00000 0.03698 0.03794 -2.94572 D36 -2.73181 -0.00047 0.00000 0.07700 0.07651 -2.65529 D37 -2.78969 -0.00020 0.00000 0.00197 0.00234 -2.78736 D38 -0.97905 0.00078 0.00000 0.04318 0.04446 -0.93459 D39 -0.72720 -0.00002 0.00000 0.08320 0.08304 -0.64416 D40 -0.78509 0.00025 0.00000 0.00817 0.00886 -0.77623 D41 0.69802 -0.00022 0.00000 -0.04075 -0.04082 0.65719 D42 -2.87563 -0.00019 0.00000 -0.02448 -0.02425 -2.89989 D43 -1.06339 -0.00008 0.00000 -0.02757 -0.02726 -1.09065 D44 -1.24864 0.00000 0.00000 -0.00874 -0.00881 -1.25745 D45 2.89740 -0.00046 0.00000 -0.05432 -0.05469 2.84271 D46 -0.67625 -0.00044 0.00000 -0.03804 -0.03812 -0.71437 D47 1.13600 -0.00032 0.00000 -0.04113 -0.04113 1.09487 D48 0.95075 -0.00024 0.00000 -0.02231 -0.02267 0.92807 D49 -1.36927 -0.00048 0.00000 -0.05359 -0.05364 -1.42290 D50 1.34027 -0.00046 0.00000 -0.03732 -0.03706 1.30321 D51 -3.13067 -0.00034 0.00000 -0.04040 -0.04007 3.11244 D52 2.96727 -0.00026 0.00000 -0.02158 -0.02162 2.94564 D53 -0.46698 0.00008 0.00000 -0.03094 -0.03090 -0.49788 D54 3.07891 0.00025 0.00000 -0.02348 -0.02368 3.05524 D55 1.26142 0.00005 0.00000 -0.01952 -0.01973 1.24169 D56 1.27757 0.00009 0.00000 -0.00396 -0.00391 1.27366 D57 -2.66380 -0.00010 0.00000 -0.02322 -0.02304 -2.68684 D58 0.88209 0.00007 0.00000 -0.01576 -0.01582 0.86627 D59 -0.93540 -0.00013 0.00000 -0.01180 -0.01188 -0.94727 D60 -0.91925 -0.00009 0.00000 0.00376 0.00394 -0.91531 D61 1.60521 -0.00008 0.00000 -0.02740 -0.02726 1.57796 D62 -1.13208 0.00009 0.00000 -0.01994 -0.02004 -1.15212 D63 -2.94957 -0.00011 0.00000 -0.01598 -0.01609 -2.96566 D64 -2.93342 -0.00007 0.00000 -0.00042 -0.00027 -2.93369 D65 -2.40979 -0.00028 0.00000 0.04973 0.04935 -2.36044 D66 -1.86987 -0.00025 0.00000 0.03843 0.03812 -1.83174 D67 2.18382 -0.00020 0.00000 0.02646 0.02660 2.21042 D68 -1.46347 -0.00012 0.00000 0.01787 0.01737 -1.44610 D69 0.67159 -0.00023 0.00000 -0.02834 -0.02807 0.64351 D70 1.21151 -0.00019 0.00000 -0.03963 -0.03930 1.17221 D71 -1.01799 -0.00015 0.00000 -0.05161 -0.05083 -1.06881 D72 1.61790 -0.00006 0.00000 -0.06019 -0.06005 1.55785 D73 -0.02650 0.00003 0.00000 0.00550 0.00551 -0.02098 D74 -2.94306 0.00035 0.00000 0.02776 0.02786 -2.91520 D75 2.86579 -0.00027 0.00000 -0.01371 -0.01375 2.85204 D76 -0.05077 0.00005 0.00000 0.00854 0.00859 -0.04218 D77 -2.77850 -0.00025 0.00000 -0.01732 -0.01749 -2.79599 D78 -0.05904 -0.00042 0.00000 -0.02281 -0.02277 -0.08181 D79 1.70408 0.00025 0.00000 -0.02045 -0.02039 1.68370 D80 1.32778 0.00003 0.00000 -0.03320 -0.03302 1.29476 D81 0.61306 0.00002 0.00000 0.00241 0.00233 0.61539 D82 -2.95066 -0.00015 0.00000 -0.00308 -0.00295 -2.95362 D83 -1.18754 0.00052 0.00000 -0.00072 -0.00057 -1.18811 D84 -1.56384 0.00030 0.00000 -0.01347 -0.01320 -1.57705 D85 -0.62176 -0.00020 0.00000 0.00864 0.00882 -0.61293 D86 2.96973 -0.00031 0.00000 -0.01130 -0.01133 2.95840 D87 1.16057 -0.00027 0.00000 -0.00546 -0.00574 1.15484 D88 1.60413 -0.00037 0.00000 -0.01453 -0.01480 1.58932 D89 2.74709 0.00014 0.00000 0.03111 0.03138 2.77847 D90 0.05539 0.00003 0.00000 0.01117 0.01123 0.06662 D91 -1.75377 0.00007 0.00000 0.01701 0.01682 -1.73694 D92 -1.31021 -0.00003 0.00000 0.00794 0.00776 -1.30246 D93 1.02236 -0.00063 0.00000 -0.02959 -0.02972 0.99264 D94 -0.90638 -0.00039 0.00000 -0.03548 -0.03562 -0.94200 D95 3.13884 -0.00060 0.00000 -0.03136 -0.03163 3.10721 D96 1.21010 -0.00036 0.00000 -0.03725 -0.03754 1.17256 D97 -0.68514 -0.00033 0.00000 -0.02243 -0.02223 -0.70737 D98 -0.44356 0.00021 0.00000 0.01365 0.01373 -0.42983 D99 1.28487 0.00008 0.00000 -0.03058 -0.03033 1.25454 D100 -2.78320 0.00013 0.00000 -0.02227 -0.02206 -2.80527 D101 -2.54163 0.00067 0.00000 0.01381 0.01390 -2.52773 D102 -0.81320 0.00055 0.00000 -0.03042 -0.03016 -0.84336 D103 -0.07882 0.00043 0.00000 0.00806 0.00788 -0.07094 D104 -1.14071 0.00027 0.00000 0.03175 0.03174 -1.10898 D105 -1.97917 0.00020 0.00000 0.03048 0.03078 -1.94839 D106 -2.08607 -0.00009 0.00000 0.04529 0.04525 -2.04082 D107 2.57155 -0.00015 0.00000 0.02840 0.02849 2.60004 D108 1.67615 0.00053 0.00000 0.01835 0.01786 1.69401 D109 0.61425 0.00037 0.00000 0.04203 0.04172 0.65598 D110 -0.22421 0.00030 0.00000 0.04076 0.04077 -0.18344 D111 -0.33110 0.00001 0.00000 0.05558 0.05523 -0.27587 D112 -1.95667 -0.00005 0.00000 0.03869 0.03848 -1.91819 D113 1.58314 0.00066 0.00000 0.03652 0.03662 1.61977 D114 0.52125 0.00050 0.00000 0.06020 0.06049 0.58173 D115 -0.31721 0.00043 0.00000 0.05893 0.05953 -0.25768 D116 -0.42410 0.00014 0.00000 0.07375 0.07400 -0.35011 D117 -2.04968 0.00008 0.00000 0.05685 0.05724 -1.99244 D118 -2.72050 0.00048 0.00000 -0.00739 -0.00769 -2.72818 D119 2.50079 0.00032 0.00000 0.01629 0.01617 2.51697 D120 1.66233 0.00025 0.00000 0.01502 0.01522 1.67755 D121 1.55544 -0.00004 0.00000 0.02984 0.02969 1.58513 D122 -0.07013 -0.00010 0.00000 0.01294 0.01293 -0.05720 Item Value Threshold Converged? Maximum Force 0.011134 0.000450 NO RMS Force 0.000924 0.000300 NO Maximum Displacement 0.143973 0.001800 NO RMS Displacement 0.025690 0.001200 NO Predicted change in Energy=-6.518391D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.966804 -0.628572 2.824512 2 6 0 2.086029 1.637310 3.130358 3 8 0 1.594962 0.612293 2.313040 4 8 0 1.834543 2.777921 2.924892 5 8 0 1.568669 -1.656273 2.368182 6 6 0 4.826089 1.589166 2.062041 7 6 0 4.581660 0.107509 1.630431 8 1 0 4.040914 2.232004 1.694431 9 1 0 5.750225 1.940908 1.615400 10 1 0 3.627610 0.002101 1.138874 11 1 0 5.334241 -0.175827 0.903113 12 6 0 5.566527 -0.561624 3.837606 13 1 0 5.920499 -1.343351 4.482073 14 6 0 5.685761 0.768731 4.245274 15 1 0 6.112061 0.986940 5.205579 16 6 0 4.729199 -0.864905 2.793246 17 1 0 4.492328 -1.891719 2.579787 18 6 0 5.002381 1.735921 3.558738 19 1 0 4.944436 2.733731 3.953431 20 6 0 2.895013 -0.358418 3.945879 21 1 0 3.076780 -1.121847 4.664168 22 6 0 2.921344 0.995448 4.168323 23 1 0 3.079313 1.481544 5.100582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289537 0.000000 3 O 1.392700 1.399935 0.000000 4 O 3.410537 1.185940 2.263119 0.000000 5 O 1.192861 3.419980 2.269388 4.476906 0.000000 6 C 3.698004 2.941351 3.384887 3.332716 4.608403 7 C 2.967342 3.289110 3.105016 4.043931 3.568377 8 H 3.709705 2.497423 2.998137 2.584595 4.656677 9 H 4.730587 3.976631 4.417932 4.212828 5.567028 10 H 2.448959 3.002730 2.425419 3.756345 2.915585 11 H 3.903382 4.335778 4.073234 5.006007 4.303218 12 C 3.740168 4.177245 4.413130 5.090512 4.397764 13 H 4.346277 5.041293 5.219149 6.008721 4.848183 14 C 4.219202 3.867239 4.526880 4.540059 5.133670 15 H 5.046040 4.575856 5.376925 5.167814 5.973258 16 C 2.772663 3.655280 3.498021 4.654733 3.285710 17 H 2.834378 4.306674 3.838744 5.384092 2.940746 18 C 3.917224 2.949295 3.798000 3.394513 4.971396 19 H 4.630965 3.170186 4.290730 3.275863 5.760291 20 C 1.480547 2.302708 2.301864 3.464626 2.435722 21 H 2.204474 3.308642 3.275795 4.447069 2.798493 22 C 2.313962 1.478888 2.312612 2.429910 3.478773 23 H 3.297084 2.211936 3.275559 2.821998 4.426505 6 7 8 9 10 6 C 0.000000 7 C 1.562480 0.000000 8 H 1.079295 2.193167 0.000000 9 H 1.085006 2.174194 1.735720 0.000000 10 H 2.192571 1.078401 2.334938 2.914025 0.000000 11 H 2.171759 1.084273 2.845440 2.271775 1.732002 12 C 2.885616 2.507853 3.837324 3.351807 3.370510 13 H 3.956507 3.468335 4.907846 4.362701 4.271365 14 C 2.485690 2.914389 3.369494 2.879998 3.804396 15 H 3.449381 3.987131 4.262393 3.732340 4.866261 16 C 2.562521 1.522989 3.357376 3.209735 2.168442 17 H 3.534971 2.214987 4.241782 4.147454 2.531900 18 C 1.514172 2.558730 2.155494 2.092331 3.279004 19 H 2.213908 3.524908 2.484182 2.596969 4.137338 20 C 3.327309 2.902269 3.618342 4.343992 2.923345 21 H 4.144965 3.602713 4.582272 5.081610 3.740905 22 C 2.901202 3.160060 2.983731 3.926050 3.265442 23 H 3.506499 4.023303 3.617973 4.414892 4.264330 11 12 13 14 15 11 H 0.000000 12 C 2.968846 0.000000 13 H 3.809956 1.073187 0.000000 14 C 3.490816 1.396515 2.138239 0.000000 15 H 4.524185 2.137056 2.447532 1.073095 0.000000 16 C 2.100835 1.372511 2.121378 2.385825 3.340807 17 H 2.542507 2.122537 2.441121 3.357994 4.219597 18 C 3.288959 2.382172 3.343262 1.368867 2.122369 19 H 4.233428 3.355559 4.225489 2.120368 2.445915 20 C 3.904049 2.681418 3.226633 3.024629 3.707591 21 H 4.487385 2.682517 2.858140 3.249083 3.735377 22 C 4.225583 3.087206 3.816196 2.774765 3.355092 23 H 5.044832 3.457727 4.054001 2.834295 3.074608 16 17 18 19 20 16 C 0.000000 17 H 1.075183 0.000000 18 C 2.724867 3.791868 0.000000 19 H 3.787154 4.846244 1.074600 0.000000 20 C 2.224709 2.601659 2.996186 3.709661 0.000000 21 H 2.509355 2.634601 3.618943 4.342669 1.063862 22 C 2.935999 3.650639 2.291420 2.675950 1.372272 23 H 3.681269 4.441837 2.477939 2.522422 2.180084 21 22 23 21 H 0.000000 22 C 2.180129 0.000000 23 H 2.639717 1.063179 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.579667 1.034020 -0.166485 2 6 0 -1.311688 -1.238563 -0.240873 3 8 0 -1.987183 -0.180761 0.379273 4 8 0 -1.548862 -2.371397 0.017753 5 8 0 -2.097555 2.070660 0.116513 6 6 0 1.180425 -0.946912 1.294008 7 6 0 0.799079 0.548280 1.539605 8 1 0 0.368527 -1.601984 1.570736 9 1 0 2.020404 -1.207737 1.929336 10 1 0 -0.232713 0.638081 1.840091 11 1 0 1.392405 0.932228 2.361918 12 6 0 2.144640 1.092339 -0.505582 13 1 0 2.578259 1.838472 -1.143541 14 6 0 2.392318 -0.257554 -0.763845 15 1 0 2.996852 -0.527797 -1.608261 16 6 0 1.117442 1.430414 0.339614 17 1 0 0.802667 2.455809 0.413777 18 6 0 1.635211 -1.203760 -0.127229 19 1 0 1.692625 -2.231877 -0.434548 20 6 0 -0.450428 0.727908 -1.073752 21 1 0 -0.171564 1.439974 -1.813346 22 6 0 -0.327100 -0.635750 -1.165163 23 1 0 0.019948 -1.185710 -2.006266 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2109609 0.8910346 0.6802273 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 823.4555424286 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) = -605.602879341 A.U. after 14 cycles Convg = 0.7553D-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 -0.001773331 -0.002392032 -0.001993693 2 6 0.002279011 -0.008250274 0.000689737 3 8 -0.000806949 0.000138436 -0.000336798 4 8 -0.002787709 0.010054217 -0.001712481 5 8 0.001655900 0.002846811 0.000855554 6 6 -0.001399555 -0.000990738 -0.002839059 7 6 0.000531256 0.000417556 0.002251926 8 1 0.000242845 0.000972306 0.000806410 9 1 -0.000051733 -0.000650937 -0.000734673 10 1 0.000341951 -0.000221875 0.000356179 11 1 0.000353936 0.000667145 0.000153800 12 6 -0.000764292 -0.000112472 0.000179993 13 1 0.000404505 -0.000074687 -0.000222954 14 6 -0.000832015 0.000559480 0.001122771 15 1 0.000504044 0.000124155 -0.000181077 16 6 0.000894180 -0.001279467 -0.001187169 17 1 0.000080637 0.000679647 -0.000074524 18 6 -0.000243413 0.000142845 0.000546353 19 1 -0.000037555 -0.000514900 -0.000629986 20 6 0.000380340 -0.002698586 0.000618474 21 1 -0.000958040 0.000615298 0.000269025 22 6 0.001807011 -0.000382640 0.002253670 23 1 0.000178974 0.000350714 -0.000191480 ------------------------------------------------------------------- Cartesian Forces: Max 0.010054217 RMS 0.001931456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009150313 RMS 0.000775013 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.04061 -0.01078 -0.00047 0.00312 0.00516 Eigenvalues --- 0.00636 0.01014 0.01294 0.01375 0.01478 Eigenvalues --- 0.01605 0.01711 0.01761 0.02065 0.02336 Eigenvalues --- 0.02438 0.02907 0.03100 0.03190 0.03390 Eigenvalues --- 0.03584 0.04068 0.04074 0.04225 0.04532 Eigenvalues --- 0.05331 0.06187 0.06415 0.06737 0.07070 Eigenvalues --- 0.07157 0.08575 0.09017 0.10278 0.12838 Eigenvalues --- 0.13864 0.14202 0.14783 0.16303 0.17238 Eigenvalues --- 0.18863 0.19521 0.20917 0.22710 0.23737 Eigenvalues --- 0.25101 0.29239 0.29634 0.30402 0.31196 Eigenvalues --- 0.31521 0.32453 0.39945 0.40167 0.40228 Eigenvalues --- 0.40488 0.40859 0.42643 0.46894 0.50769 Eigenvalues --- 0.57064 0.63041 0.68746 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R29 R24 1 -0.44737 -0.38540 -0.30224 -0.27165 -0.26739 R28 D77 D89 D118 R31 1 -0.23716 0.13136 -0.12619 0.11329 0.11004 RFO step: Lambda0=4.081928396D-06 Lambda=-1.09604348D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.708 Iteration 1 RMS(Cart)= 0.04719735 RMS(Int)= 0.00203996 Iteration 2 RMS(Cart)= 0.00152309 RMS(Int)= 0.00102158 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00102158 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63182 0.00037 0.00000 0.01330 0.01316 2.64498 R2 2.25418 -0.00333 0.00000 -0.01903 -0.01903 2.23515 R3 2.79783 0.00118 0.00000 0.00900 0.00920 2.80703 R4 2.64549 0.00031 0.00000 -0.00870 -0.00909 2.63641 R5 2.24110 0.00915 0.00000 0.04844 0.04830 2.28941 R6 4.71945 -0.00072 0.00000 -0.10142 -0.10250 4.61694 R7 2.79469 0.00123 0.00000 0.01677 0.01700 2.81170 R8 4.88418 0.00131 0.00000 0.00626 0.00959 4.89377 R9 2.95266 -0.00121 0.00000 -0.01448 -0.01315 2.93951 R10 2.03957 0.00048 0.00000 0.00662 0.00820 2.04777 R11 2.05036 0.00005 0.00000 0.00044 0.00044 2.05080 R12 2.86137 0.00094 0.00000 0.01544 0.01570 2.87707 R13 2.03788 -0.00044 0.00000 -0.00066 -0.00066 2.03723 R14 2.04898 -0.00003 0.00000 0.00020 0.00020 2.04918 R15 2.87803 -0.00075 0.00000 -0.01200 -0.01099 2.86704 R16 5.63843 0.00057 0.00000 0.01587 0.01341 5.65184 R17 2.02803 0.00005 0.00000 0.00010 0.00010 2.02813 R18 2.63903 0.00056 0.00000 0.00314 0.00279 2.64182 R19 2.59367 -0.00007 0.00000 0.00140 0.00138 2.59505 R20 2.02786 0.00006 0.00000 0.00042 0.00042 2.02828 R21 2.58678 0.00014 0.00000 0.00887 0.00855 2.59533 R22 2.03180 -0.00046 0.00000 -0.00198 -0.00091 2.03089 R23 4.20409 0.00024 0.00000 0.04268 0.04192 4.24601 R24 4.74199 0.00027 0.00000 -0.01370 -0.01316 4.72884 R25 4.91642 0.00000 0.00000 0.06847 0.06844 4.98486 R26 2.03070 -0.00059 0.00000 -0.00158 -0.00118 2.02952 R27 4.33016 -0.00027 0.00000 -0.08057 -0.08116 4.24900 R28 4.68263 -0.00026 0.00000 0.07208 0.06984 4.75246 R29 5.05681 -0.00030 0.00000 -0.05288 -0.05259 5.00422 R30 2.01041 -0.00042 0.00000 -0.00567 -0.00496 2.00545 R31 2.59322 0.00147 0.00000 0.00556 0.00491 2.59813 R32 2.00912 0.00012 0.00000 -0.00274 -0.00084 2.00828 A1 2.13887 -0.00017 0.00000 -0.00283 -0.00271 2.13616 A2 1.85768 0.00038 0.00000 0.00164 0.00127 1.85896 A3 2.28656 -0.00022 0.00000 0.00138 0.00149 2.28806 A4 2.12783 -0.00069 0.00000 0.00313 0.00284 2.13066 A5 1.68429 0.00012 0.00000 -0.09778 -0.09898 1.58531 A6 1.86514 0.00021 0.00000 0.00131 0.00110 1.86624 A7 2.29002 0.00047 0.00000 -0.00449 -0.00401 2.28601 A8 1.92229 0.00004 0.00000 -0.00272 -0.00303 1.91926 A9 1.93575 0.00113 0.00000 0.02902 0.02835 1.96410 A10 1.90387 -0.00037 0.00000 -0.01265 -0.01209 1.89177 A11 1.96402 -0.00082 0.00000 -0.01032 -0.01074 1.95328 A12 1.86119 -0.00030 0.00000 -0.01223 -0.01153 1.84966 A13 1.94297 -0.00018 0.00000 -0.00209 -0.00191 1.94106 A14 1.85075 0.00052 0.00000 0.00648 0.00621 1.85696 A15 1.93585 -0.00021 0.00000 -0.00047 -0.00045 1.93540 A16 1.90129 -0.00079 0.00000 -0.01630 -0.01605 1.88524 A17 1.95995 0.00131 0.00000 0.01638 0.01586 1.97581 A18 1.85746 0.00034 0.00000 0.00206 0.00196 1.85942 A19 1.95122 -0.00073 0.00000 -0.01335 -0.01353 1.93769 A20 1.85258 0.00002 0.00000 0.01107 0.01170 1.86428 A21 1.80471 -0.00011 0.00000 -0.00170 -0.00316 1.80155 A22 2.19528 0.00168 0.00000 -0.01807 -0.02206 2.17322 A23 0.89245 0.00194 0.00000 0.00928 0.00947 0.90192 A24 1.31163 -0.00020 0.00000 -0.01486 -0.01474 1.29690 A25 2.08340 0.00012 0.00000 0.00188 0.00167 2.08507 A26 2.09117 0.00008 0.00000 0.00444 0.00440 2.09557 A27 2.07683 -0.00012 0.00000 -0.00348 -0.00343 2.07340 A28 2.08159 0.00009 0.00000 0.00019 0.00006 2.08165 A29 2.07608 -0.00008 0.00000 0.00006 -0.00015 2.07593 A30 2.09841 0.00007 0.00000 -0.00134 -0.00119 2.09721 A31 2.09322 -0.00024 0.00000 0.00333 0.00347 2.09669 A32 2.02288 -0.00004 0.00000 -0.00968 -0.00871 2.01417 A33 1.74198 -0.00022 0.00000 -0.02172 -0.02250 1.71948 A34 2.17833 -0.00035 0.00000 -0.02323 -0.02529 2.15304 A35 2.09035 0.00033 0.00000 0.00719 0.00627 2.09662 A36 1.62927 0.00009 0.00000 0.00245 0.00250 1.63177 A37 1.42734 0.00020 0.00000 0.02776 0.02853 1.45587 A38 1.47581 0.00015 0.00000 -0.00440 -0.00436 1.47145 A39 2.07761 0.00029 0.00000 0.00475 0.00529 2.08290 A40 2.03395 -0.00013 0.00000 -0.00928 -0.00831 2.02564 A41 1.69703 -0.00008 0.00000 0.01995 0.01924 1.71627 A42 2.11150 -0.00003 0.00000 0.02048 0.01856 2.13006 A43 2.09299 -0.00019 0.00000 -0.00564 -0.00710 2.08589 A44 1.66257 -0.00002 0.00000 -0.00774 -0.00827 1.65430 A45 1.57363 -0.00013 0.00000 -0.02503 -0.02463 1.54900 A46 1.39482 0.00013 0.00000 0.02853 0.02868 1.42351 A47 1.65382 0.00014 0.00000 0.03199 0.03251 1.68633 A48 1.45018 0.00025 0.00000 0.05630 0.05675 1.50693 A49 2.08008 0.00033 0.00000 0.00578 0.00529 2.08537 A50 1.89107 -0.00043 0.00000 -0.00531 -0.00520 1.88587 A51 1.86792 -0.00037 0.00000 -0.00781 -0.00985 1.85808 A52 1.39662 0.00025 0.00000 -0.04252 -0.04203 1.35459 A53 2.28469 -0.00049 0.00000 -0.01068 -0.01370 2.27099 A54 2.20838 0.00016 0.00000 0.00434 0.00502 2.21340 A55 1.75789 -0.00020 0.00000 -0.05364 -0.05455 1.70334 A56 1.65964 -0.00011 0.00000 -0.07454 -0.07456 1.58508 A57 1.87925 -0.00017 0.00000 0.00046 0.00018 1.87944 A58 2.09545 0.00021 0.00000 -0.03394 -0.03197 2.06348 A59 0.80200 0.00014 0.00000 0.00319 0.00378 0.80578 A60 0.90272 0.00000 0.00000 0.00340 0.00435 0.90707 A61 1.85633 0.00010 0.00000 -0.03886 -0.03996 1.81638 A62 2.07350 -0.00002 0.00000 0.08874 0.08822 2.16172 A63 1.86828 0.00008 0.00000 0.02276 0.02160 1.88988 A64 2.26839 -0.00002 0.00000 0.03273 0.03024 2.29862 A65 1.22503 0.00007 0.00000 0.08467 0.08399 1.30903 A66 2.20939 0.00004 0.00000 0.00475 0.00150 2.21089 D1 3.02466 0.00046 0.00000 -0.05643 -0.05505 2.96962 D2 -0.12790 0.00025 0.00000 -0.04031 -0.03997 -0.16786 D3 -1.79148 0.00021 0.00000 0.01566 0.01783 -1.77365 D4 -2.16141 0.00027 0.00000 0.01162 0.01386 -2.14755 D5 2.82190 -0.00008 0.00000 0.02886 0.02997 2.85187 D6 0.12318 -0.00023 0.00000 0.01840 0.01858 0.14176 D7 1.33786 -0.00003 0.00000 0.03363 0.03469 1.37255 D8 0.96792 0.00004 0.00000 0.02960 0.03072 0.99865 D9 -0.33195 -0.00031 0.00000 0.04684 0.04683 -0.28512 D10 -3.03066 -0.00046 0.00000 0.03638 0.03544 -2.99522 D11 -3.07467 -0.00031 0.00000 0.04286 0.04107 -3.03360 D12 1.75988 0.00008 0.00000 0.05745 0.05588 1.81577 D13 0.08624 -0.00022 0.00000 0.04536 0.04448 0.13072 D14 -1.56220 0.00030 0.00000 -0.08080 -0.08011 -1.64231 D15 1.94751 0.00003 0.00000 -0.03020 -0.03068 1.91684 D16 2.34759 -0.00007 0.00000 -0.03552 -0.03538 2.31220 D17 -0.00598 0.00008 0.00000 -0.03290 -0.03204 -0.03801 D18 -2.71340 -0.00008 0.00000 0.02323 0.02308 -2.69032 D19 -1.17229 0.00015 0.00000 -0.02751 -0.02696 -1.19925 D20 -0.77221 0.00005 0.00000 -0.03282 -0.03167 -0.80388 D21 -3.12578 0.00020 0.00000 -0.03021 -0.02832 3.12909 D22 0.44998 0.00004 0.00000 0.02593 0.02679 0.47678 D23 -0.10195 0.00007 0.00000 0.00811 0.00855 -0.09340 D24 1.93688 -0.00011 0.00000 0.00054 0.00112 1.93800 D25 -2.29930 0.00020 0.00000 0.01360 0.01467 -2.28463 D26 -2.14684 0.00000 0.00000 0.01374 0.01362 -2.13322 D27 -0.10800 -0.00018 0.00000 0.00617 0.00619 -0.10181 D28 1.93901 0.00013 0.00000 0.01923 0.01974 1.95874 D29 2.08750 0.00009 0.00000 0.02013 0.01998 2.10748 D30 -2.15685 -0.00009 0.00000 0.01255 0.01256 -2.14430 D31 -0.10984 0.00022 0.00000 0.02561 0.02611 -0.08374 D32 1.26662 -0.00075 0.00000 0.06520 0.06598 1.33261 D33 1.55705 0.00022 0.00000 0.11793 0.11592 1.67297 D34 1.42498 -0.00042 0.00000 0.02453 0.02366 1.44865 D35 -2.94572 -0.00075 0.00000 0.05859 0.05988 -2.88583 D36 -2.65529 0.00022 0.00000 0.11132 0.10982 -2.54547 D37 -2.78736 -0.00042 0.00000 0.01792 0.01756 -2.76980 D38 -0.93459 -0.00040 0.00000 0.05823 0.05973 -0.87485 D39 -0.64416 0.00057 0.00000 0.11096 0.10967 -0.53449 D40 -0.77623 -0.00007 0.00000 0.01756 0.01741 -0.75882 D41 0.65719 -0.00041 0.00000 -0.02108 -0.02128 0.63591 D42 -2.89989 -0.00050 0.00000 -0.04798 -0.04763 -2.94751 D43 -1.09065 -0.00041 0.00000 -0.02484 -0.02427 -1.11492 D44 -1.25745 -0.00044 0.00000 -0.00605 -0.00565 -1.26310 D45 2.84271 0.00032 0.00000 0.00790 0.00660 2.84932 D46 -0.71437 0.00022 0.00000 -0.01901 -0.01974 -0.73411 D47 1.09487 0.00032 0.00000 0.00414 0.00362 1.09849 D48 0.92807 0.00029 0.00000 0.02292 0.02223 0.95031 D49 -1.42290 0.00017 0.00000 -0.00398 -0.00451 -1.42741 D50 1.30321 0.00007 0.00000 -0.03089 -0.03086 1.27235 D51 3.11244 0.00017 0.00000 -0.00774 -0.00750 3.10495 D52 2.94564 0.00014 0.00000 0.01104 0.01112 2.95676 D53 -0.49788 0.00017 0.00000 -0.00849 -0.00875 -0.50662 D54 3.05524 -0.00005 0.00000 -0.01222 -0.01276 3.04248 D55 1.24169 0.00007 0.00000 -0.01800 -0.01867 1.22303 D56 1.27366 0.00000 0.00000 0.01673 0.01580 1.28946 D57 -2.68684 0.00000 0.00000 -0.01016 -0.00977 -2.69661 D58 0.86627 -0.00021 0.00000 -0.01389 -0.01378 0.85249 D59 -0.94727 -0.00010 0.00000 -0.01967 -0.01969 -0.96697 D60 -0.91531 -0.00017 0.00000 0.01506 0.01478 -0.90053 D61 1.57796 -0.00005 0.00000 -0.01222 -0.01187 1.56609 D62 -1.15212 -0.00026 0.00000 -0.01595 -0.01588 -1.16799 D63 -2.96566 -0.00014 0.00000 -0.02172 -0.02179 -2.98745 D64 -2.93369 -0.00021 0.00000 0.01300 0.01268 -2.92101 D65 -2.36044 0.00057 0.00000 0.10105 0.10076 -2.25968 D66 -1.83174 0.00043 0.00000 0.10406 0.10332 -1.72842 D67 2.21042 0.00053 0.00000 0.03233 0.03307 2.24349 D68 -1.44610 0.00074 0.00000 0.11712 0.11958 -1.32652 D69 0.64351 0.00029 0.00000 0.00289 0.00259 0.64610 D70 1.17221 0.00015 0.00000 0.00590 0.00515 1.17737 D71 -1.06881 0.00026 0.00000 -0.06583 -0.06510 -1.13391 D72 1.55785 0.00046 0.00000 0.01896 0.02141 1.57926 D73 -0.02098 0.00001 0.00000 0.01125 0.01112 -0.00987 D74 -2.91520 -0.00039 0.00000 0.01631 0.01696 -2.89824 D75 2.85204 0.00038 0.00000 0.02370 0.02293 2.87497 D76 -0.04218 -0.00003 0.00000 0.02875 0.02877 -0.01341 D77 -2.79599 -0.00008 0.00000 -0.01063 -0.01132 -2.80731 D78 -0.08181 0.00005 0.00000 -0.01074 -0.01066 -0.09247 D79 1.68370 0.00018 0.00000 0.01265 0.01284 1.69654 D80 1.29476 0.00027 0.00000 -0.00084 0.00012 1.29488 D81 0.61539 -0.00045 0.00000 -0.02272 -0.02277 0.59262 D82 -2.95362 -0.00032 0.00000 -0.02283 -0.02211 -2.97573 D83 -1.18811 -0.00019 0.00000 0.00056 0.00139 -1.18672 D84 -1.57705 -0.00010 0.00000 -0.01293 -0.01133 -1.58838 D85 -0.61293 0.00027 0.00000 -0.00805 -0.00809 -0.62103 D86 2.95840 0.00035 0.00000 0.02054 0.01931 2.97772 D87 1.15484 0.00022 0.00000 0.01158 0.01052 1.16536 D88 1.58932 0.00025 0.00000 0.00150 -0.00038 1.58894 D89 2.77847 -0.00015 0.00000 -0.00317 -0.00238 2.77609 D90 0.06662 -0.00007 0.00000 0.02542 0.02502 0.09165 D91 -1.73694 -0.00019 0.00000 0.01646 0.01623 -1.72071 D92 -1.30246 -0.00016 0.00000 0.00638 0.00533 -1.29713 D93 0.99264 -0.00026 0.00000 -0.07396 -0.07390 0.91874 D94 -0.94200 0.00022 0.00000 -0.07819 -0.07787 -1.01987 D95 3.10721 -0.00053 0.00000 -0.07371 -0.07353 3.03367 D96 1.17256 -0.00005 0.00000 -0.07794 -0.07751 1.09506 D97 -0.70737 0.00023 0.00000 -0.06154 -0.06052 -0.76789 D98 -0.42983 -0.00011 0.00000 -0.00014 -0.00027 -0.43010 D99 1.25454 -0.00001 0.00000 -0.07548 -0.07607 1.17847 D100 -2.80527 -0.00005 0.00000 -0.06846 -0.06771 -2.87298 D101 -2.52773 -0.00039 0.00000 -0.00705 -0.00746 -2.53520 D102 -0.84336 -0.00029 0.00000 -0.08239 -0.08326 -0.92663 D103 -0.07094 0.00011 0.00000 0.00880 0.00801 -0.06294 D104 -1.10898 0.00055 0.00000 0.05978 0.05887 -1.05011 D105 -1.94839 0.00037 0.00000 0.05948 0.06051 -1.88788 D106 -2.04082 0.00046 0.00000 0.09577 0.09803 -1.94279 D107 2.60004 0.00034 0.00000 -0.06457 -0.06391 2.53613 D108 1.69401 -0.00004 0.00000 0.03949 0.03846 1.73247 D109 0.65598 0.00040 0.00000 0.09047 0.08932 0.74530 D110 -0.18344 0.00023 0.00000 0.09017 0.09096 -0.09248 D111 -0.27587 0.00031 0.00000 0.12647 0.12848 -0.14738 D112 -1.91819 0.00019 0.00000 -0.03388 -0.03346 -1.95165 D113 1.61977 -0.00016 0.00000 0.07774 0.07605 1.69582 D114 0.58173 0.00028 0.00000 0.12872 0.12692 0.70865 D115 -0.25768 0.00011 0.00000 0.12842 0.12856 -0.12912 D116 -0.35011 0.00019 0.00000 0.16472 0.16608 -0.18403 D117 -1.99244 0.00007 0.00000 0.00437 0.00414 -1.98830 D118 -2.72818 -0.00008 0.00000 -0.00281 -0.00422 -2.73241 D119 2.51697 0.00036 0.00000 0.04817 0.04664 2.56361 D120 1.67755 0.00018 0.00000 0.04786 0.04828 1.72584 D121 1.58513 0.00027 0.00000 0.08416 0.08580 1.67093 D122 -0.05720 0.00015 0.00000 -0.07619 -0.07614 -0.13334 Item Value Threshold Converged? Maximum Force 0.009150 0.000450 NO RMS Force 0.000775 0.000300 NO Maximum Displacement 0.209031 0.001800 NO RMS Displacement 0.047216 0.001200 NO Predicted change in Energy=-2.784166D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.956277 -0.574160 2.783141 2 6 0 2.125255 1.673539 3.180950 3 8 0 1.642749 0.702622 2.302949 4 8 0 1.880632 2.851140 3.035507 5 8 0 1.508249 -1.558740 2.304737 6 6 0 4.776246 1.556723 2.035081 7 6 0 4.604717 0.062080 1.639767 8 1 0 3.971483 2.179719 1.662940 9 1 0 5.683060 1.931597 1.571506 10 1 0 3.661731 -0.098248 1.142504 11 1 0 5.378436 -0.185812 0.921584 12 6 0 5.585258 -0.549985 3.863112 13 1 0 5.949931 -1.310200 4.527136 14 6 0 5.674116 0.793153 4.240554 15 1 0 6.098143 1.043279 5.194311 16 6 0 4.771374 -0.888773 2.810204 17 1 0 4.566503 -1.922107 2.597523 18 6 0 4.957910 1.730090 3.536706 19 1 0 4.897017 2.736650 3.906238 20 6 0 2.887565 -0.379230 3.923829 21 1 0 3.052115 -1.175583 4.605715 22 6 0 2.949208 0.966546 4.198332 23 1 0 3.059414 1.414692 5.155635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288877 0.000000 3 O 1.399663 1.395127 0.000000 4 O 3.435416 1.211502 2.282402 0.000000 5 O 1.182793 3.405301 2.265359 4.485503 0.000000 6 C 3.612821 2.890401 3.258842 3.325800 4.523121 7 C 2.954038 3.334634 3.102155 4.140964 3.557718 8 H 3.591622 2.443181 2.830977 2.589672 4.522776 9 H 4.651428 3.913423 4.285966 4.176998 5.490822 10 H 2.413867 3.107291 2.462583 3.931242 2.849791 11 H 3.915020 4.375513 4.080790 5.091795 4.333174 12 C 3.786346 4.169056 4.421143 5.096746 4.479745 13 H 4.419564 5.034190 5.248836 6.008402 4.972863 14 C 4.220891 3.806870 4.473750 4.480845 5.160740 15 H 5.058152 4.498299 5.322270 5.071113 6.015585 16 C 2.832752 3.702005 3.546567 4.732239 3.369323 17 H 2.943585 4.385060 3.940091 5.494508 3.093651 18 C 3.858396 2.855468 3.683496 3.313245 4.922836 19 H 4.568452 3.055963 4.159094 3.141632 5.700783 20 C 1.485417 2.312325 2.312407 3.498331 2.432121 21 H 2.210056 3.317608 3.288875 4.477993 2.797290 22 C 2.315696 1.487886 2.317104 2.458802 3.469745 23 H 3.286513 2.199781 3.263710 2.819193 4.401707 6 7 8 9 10 6 C 0.000000 7 C 1.555523 0.000000 8 H 1.083631 2.210411 0.000000 9 H 1.085239 2.159300 1.731884 0.000000 10 H 2.185810 1.078053 2.357103 2.896564 0.000000 11 H 2.153819 1.084379 2.850414 2.235758 1.733075 12 C 2.904206 2.505861 3.859573 3.379241 3.362399 13 H 3.975817 3.468378 4.929240 4.395021 4.261505 14 C 2.500664 2.905542 3.386092 2.901715 3.800290 15 H 3.462913 3.978423 4.276068 3.753147 4.863777 16 C 2.565402 1.517174 3.372192 3.212480 2.153477 17 H 3.530239 2.203577 4.248820 4.141309 2.502430 18 C 1.522477 2.550565 2.164764 2.104390 3.279498 19 H 2.215410 3.517905 2.489813 2.591707 4.147385 20 C 3.298848 2.891419 3.582557 4.322977 2.900699 21 H 4.128714 3.569205 4.556666 5.077682 3.677786 22 C 2.892410 3.178840 2.990827 3.912222 3.313542 23 H 3.564483 4.071713 3.689993 4.471765 4.330934 11 12 13 14 15 11 H 0.000000 12 C 2.971192 0.000000 13 H 3.819798 1.073239 0.000000 14 C 3.472947 1.397990 2.140630 0.000000 15 H 4.503869 2.138605 2.450705 1.073319 0.000000 16 C 2.104653 1.373244 2.124724 2.385313 3.343218 17 H 2.546120 2.126569 2.451879 3.361397 4.228799 18 C 3.269004 2.387225 3.347897 1.373391 2.125910 19 H 4.204843 3.358199 4.227426 2.119630 2.443223 20 C 3.905806 2.703773 3.257110 3.039681 3.734363 21 H 4.468135 2.712866 2.902005 3.299114 3.814194 22 C 4.238650 3.059574 3.781008 2.730746 3.303582 23 H 5.085928 3.451153 4.021832 2.839076 3.061587 16 17 18 19 20 16 C 0.000000 17 H 1.074703 0.000000 18 C 2.724159 3.791280 0.000000 19 H 3.789560 4.850360 1.073976 0.000000 20 C 2.246893 2.637876 2.980842 3.707683 0.000000 21 H 2.502392 2.623643 3.635625 4.381609 1.061237 22 C 2.947777 3.677302 2.248473 2.648121 1.374869 23 H 3.706453 4.466484 2.514894 2.585604 2.182896 21 22 23 21 H 0.000000 22 C 2.182949 0.000000 23 H 2.648016 1.062736 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.553807 1.065072 -0.170018 2 6 0 -1.321656 -1.211063 -0.235370 3 8 0 -1.954247 -0.145947 0.406295 4 8 0 -1.592534 -2.365171 0.014421 5 8 0 -2.079030 2.093285 0.086727 6 6 0 1.073961 -0.893436 1.350364 7 6 0 0.837397 0.635634 1.510477 8 1 0 0.212564 -1.480234 1.646875 9 1 0 1.878958 -1.186944 2.016379 10 1 0 -0.180404 0.838691 1.802105 11 1 0 1.466731 0.989466 2.319563 12 6 0 2.211742 0.978202 -0.556687 13 1 0 2.694618 1.654542 -1.235831 14 6 0 2.364236 -0.400071 -0.734128 15 1 0 2.955527 -0.761402 -1.553779 16 6 0 1.219292 1.432042 0.276902 17 1 0 0.982069 2.479623 0.312758 18 6 0 1.527943 -1.253844 -0.057451 19 1 0 1.532838 -2.300482 -0.298180 20 6 0 -0.429370 0.745073 -1.086373 21 1 0 -0.139812 1.450802 -1.824158 22 6 0 -0.322554 -0.623200 -1.168118 23 1 0 -0.039706 -1.187851 -2.022855 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2051286 0.8952377 0.6828229 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 823.3669315669 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) = -605.601900693 A.U. after 15 cycles Convg = 0.8807D-08 -V/T = 2.0021 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 0.007138832 0.011581108 0.008297945 2 6 -0.006855051 0.029261900 -0.004212515 3 8 -0.000229121 0.001887585 0.002681448 4 8 0.007201680 -0.034817063 0.004676925 5 8 -0.004474486 -0.012087132 -0.007548944 6 6 0.000475980 0.001984595 0.002579875 7 6 -0.002043019 0.000946785 -0.003747423 8 1 0.001481771 -0.003029426 0.001555746 9 1 0.000340369 0.000249890 0.001262716 10 1 0.000758033 -0.000185758 -0.001337731 11 1 -0.000132769 -0.001626867 0.000332071 12 6 0.000324447 0.003302599 0.000231203 13 1 0.000655358 0.000024034 -0.000598462 14 6 -0.001528137 -0.004122921 -0.000367811 15 1 0.000464264 0.000345516 -0.000507505 16 6 -0.000816880 0.000487064 0.001407228 17 1 -0.000298276 0.000192274 0.001170192 18 6 -0.001096063 0.000260059 -0.000811385 19 1 -0.001167535 -0.000073934 0.000016850 20 6 0.001239075 -0.001090226 -0.005518171 21 1 -0.002276630 -0.000530515 0.002305262 22 6 -0.003133013 0.006999114 -0.002966730 23 1 0.003971172 0.000041321 0.001099216 ------------------------------------------------------------------- Cartesian Forces: Max 0.034817063 RMS 0.006498180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030975012 RMS 0.002550163 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.04398 -0.00472 -0.00056 0.00083 0.00542 Eigenvalues --- 0.00877 0.01050 0.01271 0.01389 0.01477 Eigenvalues --- 0.01612 0.01731 0.01775 0.02063 0.02349 Eigenvalues --- 0.02447 0.02913 0.03095 0.03216 0.03386 Eigenvalues --- 0.03589 0.04076 0.04096 0.04239 0.04603 Eigenvalues --- 0.05383 0.06205 0.06429 0.06816 0.07113 Eigenvalues --- 0.07175 0.08605 0.09081 0.10368 0.12885 Eigenvalues --- 0.13909 0.14175 0.14810 0.16387 0.17263 Eigenvalues --- 0.18851 0.19532 0.20922 0.22756 0.23740 Eigenvalues --- 0.24978 0.29535 0.29759 0.30508 0.31263 Eigenvalues --- 0.31486 0.32633 0.39945 0.40167 0.40229 Eigenvalues --- 0.40488 0.40860 0.42597 0.46887 0.50886 Eigenvalues --- 0.57131 0.64281 0.71828 Eigenvectors required to have negative eigenvalues: R27 R23 R29 R25 R24 1 -0.42069 -0.39972 -0.29721 -0.24876 -0.24361 R28 D107 D22 D89 D77 1 -0.22580 -0.13829 0.13055 -0.12257 0.11917 RFO step: Lambda0=3.102447345D-04 Lambda=-5.03503639D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.481 Iteration 1 RMS(Cart)= 0.02309141 RMS(Int)= 0.00058918 Iteration 2 RMS(Cart)= 0.00053169 RMS(Int)= 0.00031966 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00031966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64498 0.00085 0.00000 0.00293 0.00306 2.64804 R2 2.23515 0.01481 0.00000 0.01886 0.01886 2.25401 R3 2.80703 -0.00227 0.00000 -0.02052 -0.02053 2.78650 R4 2.63641 -0.00198 0.00000 -0.00378 -0.00372 2.63269 R5 2.28941 -0.03098 0.00000 -0.03290 -0.03248 2.25692 R6 4.61694 0.00206 0.00000 -0.01243 -0.01249 4.60445 R7 2.81170 -0.00237 0.00000 0.00627 0.00642 2.81811 R8 4.89377 -0.00387 0.00000 0.01253 0.01295 4.90672 R9 2.93951 0.00079 0.00000 0.00147 0.00166 2.94118 R10 2.04777 -0.00328 0.00000 -0.01272 -0.01236 2.03540 R11 2.05080 -0.00017 0.00000 -0.00044 -0.00044 2.05037 R12 2.87707 -0.00131 0.00000 -0.00618 -0.00589 2.87117 R13 2.03723 -0.00002 0.00000 -0.00096 -0.00096 2.03627 R14 2.04918 0.00006 0.00000 0.00066 0.00066 2.04984 R15 2.86704 0.00104 0.00000 0.00109 0.00155 2.86859 R16 5.65184 -0.00244 0.00000 -0.00440 -0.00523 5.64661 R17 2.02813 -0.00016 0.00000 0.00016 0.00016 2.02829 R18 2.64182 -0.00263 0.00000 0.00176 0.00136 2.64318 R19 2.59505 0.00020 0.00000 -0.00635 -0.00661 2.58844 R20 2.02828 -0.00019 0.00000 -0.00009 -0.00009 2.02819 R21 2.59533 -0.00005 0.00000 -0.00790 -0.00801 2.58732 R22 2.03089 -0.00022 0.00000 -0.00317 -0.00329 2.02760 R23 4.24601 -0.00058 0.00000 0.15171 0.15151 4.39752 R24 4.72884 0.00065 0.00000 0.11443 0.11458 4.84342 R25 4.98486 -0.00071 0.00000 0.14866 0.14905 5.13391 R26 2.02952 0.00089 0.00000 -0.00021 -0.00007 2.02945 R27 4.24900 -0.00085 0.00000 -0.06567 -0.06603 4.18297 R28 4.75246 -0.00024 0.00000 -0.03414 -0.03423 4.71823 R29 5.00422 -0.00098 0.00000 -0.08302 -0.08320 4.92103 R30 2.00545 0.00097 0.00000 -0.00167 -0.00165 2.00379 R31 2.59813 0.00096 0.00000 -0.00193 -0.00188 2.59624 R32 2.00828 0.00119 0.00000 0.00702 0.00723 2.01551 A1 2.13616 -0.00032 0.00000 -0.00836 -0.00831 2.12786 A2 1.85896 -0.00070 0.00000 0.00412 0.00402 1.86298 A3 2.28806 0.00102 0.00000 0.00424 0.00429 2.29235 A4 2.13066 0.00221 0.00000 0.01078 0.01110 2.14176 A5 1.58531 -0.00098 0.00000 -0.03244 -0.03245 1.55285 A6 1.86624 -0.00034 0.00000 -0.00302 -0.00326 1.86298 A7 2.28601 -0.00185 0.00000 -0.00803 -0.00816 2.27784 A8 1.91926 0.00081 0.00000 -0.00143 -0.00133 1.91793 A9 1.96410 -0.00186 0.00000 -0.02617 -0.02653 1.93757 A10 1.89177 0.00012 0.00000 0.00828 0.00877 1.90054 A11 1.95328 0.00187 0.00000 0.02156 0.02138 1.97466 A12 1.84966 0.00112 0.00000 0.00738 0.00763 1.85729 A13 1.94106 -0.00021 0.00000 0.00654 0.00684 1.94791 A14 1.85696 -0.00103 0.00000 -0.01793 -0.01818 1.83878 A15 1.93540 0.00075 0.00000 -0.00452 -0.00463 1.93076 A16 1.88524 0.00152 0.00000 0.02423 0.02460 1.90984 A17 1.97581 -0.00229 0.00000 -0.02121 -0.02159 1.95422 A18 1.85942 -0.00074 0.00000 -0.00602 -0.00611 1.85331 A19 1.93769 0.00130 0.00000 0.00891 0.00879 1.94648 A20 1.86428 -0.00049 0.00000 0.00030 0.00068 1.86496 A21 1.80155 0.00105 0.00000 0.00127 0.00054 1.80209 A22 2.17322 -0.00474 0.00000 -0.02349 -0.02458 2.14865 A23 0.90192 -0.00624 0.00000 -0.00709 -0.00692 0.89500 A24 1.29690 0.00101 0.00000 -0.00610 -0.00638 1.29052 A25 2.08507 -0.00040 0.00000 -0.00776 -0.00778 2.07728 A26 2.09557 -0.00034 0.00000 -0.00487 -0.00489 2.09068 A27 2.07340 0.00076 0.00000 0.01069 0.01071 2.08411 A28 2.08165 0.00017 0.00000 0.00226 0.00217 2.08382 A29 2.07593 0.00022 0.00000 -0.00596 -0.00578 2.07015 A30 2.09721 -0.00031 0.00000 0.00409 0.00400 2.10121 A31 2.09669 -0.00003 0.00000 0.00834 0.00827 2.10496 A32 2.01417 0.00002 0.00000 0.00831 0.00892 2.02309 A33 1.71948 0.00084 0.00000 -0.02927 -0.02960 1.68988 A34 2.15304 0.00096 0.00000 -0.04231 -0.04253 2.11051 A35 2.09662 -0.00021 0.00000 -0.00456 -0.00555 2.09107 A36 1.63177 -0.00028 0.00000 -0.00712 -0.00685 1.62492 A37 1.45587 -0.00017 0.00000 0.00682 0.00692 1.46279 A38 1.47145 -0.00035 0.00000 0.00351 0.00340 1.47485 A39 2.08290 -0.00112 0.00000 -0.01362 -0.01378 2.06911 A40 2.02564 0.00019 0.00000 -0.00440 -0.00386 2.02178 A41 1.71627 0.00047 0.00000 0.01909 0.01878 1.73505 A42 2.13006 0.00084 0.00000 0.02706 0.02670 2.15676 A43 2.08589 0.00084 0.00000 0.00816 0.00753 2.09342 A44 1.65430 0.00010 0.00000 0.01624 0.01666 1.67096 A45 1.54900 0.00018 0.00000 0.00617 0.00643 1.55543 A46 1.42351 -0.00047 0.00000 -0.00795 -0.00792 1.41558 A47 1.68633 -0.00018 0.00000 -0.00194 -0.00173 1.68460 A48 1.50693 0.00017 0.00000 0.01818 0.01826 1.52519 A49 2.08537 0.00026 0.00000 0.01214 0.01179 2.09716 A50 1.88587 -0.00017 0.00000 0.00469 0.00453 1.89040 A51 1.85808 0.00013 0.00000 -0.02331 -0.02368 1.83440 A52 1.35459 0.00016 0.00000 -0.01320 -0.01346 1.34113 A53 2.27099 0.00017 0.00000 -0.03621 -0.03657 2.23442 A54 2.21340 -0.00026 0.00000 0.00182 0.00147 2.21487 A55 1.70334 0.00047 0.00000 -0.01261 -0.01270 1.69064 A56 1.58508 -0.00003 0.00000 -0.02537 -0.02551 1.55958 A57 1.87944 0.00049 0.00000 -0.00235 -0.00234 1.87710 A58 2.06348 -0.00058 0.00000 -0.00229 -0.00244 2.06104 A59 0.80578 -0.00053 0.00000 0.00047 0.00071 0.80650 A60 0.90707 -0.00008 0.00000 0.00499 0.00546 0.91253 A61 1.81638 -0.00086 0.00000 -0.01073 -0.01102 1.80535 A62 2.16172 0.00033 0.00000 0.02862 0.02859 2.19030 A63 1.88988 -0.00036 0.00000 0.02102 0.02084 1.91073 A64 2.29862 -0.00004 0.00000 0.03074 0.03052 2.32914 A65 1.30903 -0.00009 0.00000 0.01433 0.01431 1.32333 A66 2.21089 0.00003 0.00000 -0.00788 -0.00792 2.20296 D1 2.96962 0.00019 0.00000 0.00927 0.00946 2.97908 D2 -0.16786 0.00036 0.00000 0.00868 0.00866 -0.15920 D3 -1.77365 -0.00078 0.00000 0.00238 0.00278 -1.77088 D4 -2.14755 -0.00096 0.00000 0.00858 0.00892 -2.13863 D5 2.85187 -0.00120 0.00000 0.01582 0.01621 2.86807 D6 0.14176 -0.00075 0.00000 -0.02240 -0.02236 0.11940 D7 1.37255 -0.00059 0.00000 0.00177 0.00192 1.37446 D8 0.99865 -0.00078 0.00000 0.00796 0.00806 1.00671 D9 -0.28512 -0.00101 0.00000 0.01521 0.01535 -0.26977 D10 -2.99522 -0.00056 0.00000 -0.02301 -0.02322 -3.01844 D11 -3.03360 0.00045 0.00000 -0.00435 -0.00469 -3.03829 D12 1.81577 -0.00164 0.00000 -0.00248 -0.00279 1.81298 D13 0.13072 -0.00001 0.00000 0.00640 0.00633 0.13705 D14 -1.64231 -0.00109 0.00000 -0.04446 -0.04481 -1.68713 D15 1.91684 -0.00048 0.00000 -0.00438 -0.00439 1.91245 D16 2.31220 -0.00030 0.00000 -0.00016 -0.00010 2.31210 D17 -0.03801 -0.00040 0.00000 -0.02152 -0.02130 -0.05931 D18 -2.69032 -0.00033 0.00000 0.00246 0.00244 -2.68789 D19 -1.19925 -0.00107 0.00000 0.00734 0.00746 -1.19179 D20 -0.80388 -0.00089 0.00000 0.01155 0.01174 -0.79214 D21 3.12909 -0.00100 0.00000 -0.00980 -0.00946 3.11963 D22 0.47678 -0.00092 0.00000 0.01417 0.01428 0.49106 D23 -0.09340 0.00046 0.00000 -0.05543 -0.05520 -0.14860 D24 1.93800 0.00088 0.00000 -0.05095 -0.05064 1.88736 D25 -2.28463 -0.00009 0.00000 -0.04727 -0.04683 -2.33146 D26 -2.13322 0.00010 0.00000 -0.05449 -0.05456 -2.18778 D27 -0.10181 0.00051 0.00000 -0.05001 -0.05000 -0.15181 D28 1.95874 -0.00046 0.00000 -0.04634 -0.04619 1.91255 D29 2.10748 0.00020 0.00000 -0.05018 -0.05032 2.05717 D30 -2.14430 0.00062 0.00000 -0.04570 -0.04576 -2.19005 D31 -0.08374 -0.00035 0.00000 -0.04202 -0.04195 -0.12569 D32 1.33261 0.00224 0.00000 0.05880 0.05869 1.39130 D33 1.67297 -0.00173 0.00000 0.07612 0.07480 1.74776 D34 1.44865 0.00136 0.00000 0.03355 0.03300 1.48164 D35 -2.88583 0.00206 0.00000 0.05911 0.05947 -2.82637 D36 -2.54547 -0.00191 0.00000 0.07644 0.07557 -2.46990 D37 -2.76980 0.00119 0.00000 0.03386 0.03377 -2.73602 D38 -0.87485 0.00137 0.00000 0.04533 0.04566 -0.82919 D39 -0.53449 -0.00260 0.00000 0.06265 0.06177 -0.47273 D40 -0.75882 0.00050 0.00000 0.02007 0.01997 -0.73885 D41 0.63591 0.00051 0.00000 0.02925 0.02929 0.66520 D42 -2.94751 0.00055 0.00000 0.00837 0.00851 -2.93900 D43 -1.11492 0.00039 0.00000 0.00219 0.00226 -1.11265 D44 -1.26310 0.00054 0.00000 0.01021 0.01042 -1.25268 D45 2.84932 -0.00067 0.00000 0.01647 0.01615 2.86547 D46 -0.73411 -0.00063 0.00000 -0.00441 -0.00463 -0.73874 D47 1.09849 -0.00079 0.00000 -0.01059 -0.01088 1.08761 D48 0.95031 -0.00064 0.00000 -0.00257 -0.00272 0.94759 D49 -1.42741 -0.00003 0.00000 0.01839 0.01830 -1.40911 D50 1.27235 0.00001 0.00000 -0.00249 -0.00248 1.26986 D51 3.10495 -0.00015 0.00000 -0.00868 -0.00873 3.09621 D52 2.95676 0.00000 0.00000 -0.00065 -0.00057 2.95619 D53 -0.50662 -0.00024 0.00000 0.03518 0.03485 -0.47177 D54 3.04248 0.00035 0.00000 0.00540 0.00492 3.04740 D55 1.22303 -0.00006 0.00000 0.01090 0.01048 1.23350 D56 1.28946 0.00022 0.00000 0.01997 0.01945 1.30891 D57 -2.69661 -0.00050 0.00000 0.05059 0.05069 -2.64592 D58 0.85249 0.00009 0.00000 0.02081 0.02077 0.87325 D59 -0.96697 -0.00032 0.00000 0.02631 0.02632 -0.94064 D60 -0.90053 -0.00004 0.00000 0.03538 0.03529 -0.86524 D61 1.56609 -0.00001 0.00000 0.05295 0.05299 1.61908 D62 -1.16799 0.00058 0.00000 0.02317 0.02306 -1.14493 D63 -2.98745 0.00017 0.00000 0.02866 0.02862 -2.95882 D64 -2.92101 0.00044 0.00000 0.03773 0.03759 -2.88342 D65 -2.25968 -0.00144 0.00000 0.04188 0.04203 -2.21765 D66 -1.72842 -0.00101 0.00000 0.05047 0.05056 -1.67785 D67 2.24349 -0.00171 0.00000 0.00273 0.00289 2.24638 D68 -1.32652 -0.00281 0.00000 0.01992 0.02003 -1.30649 D69 0.64610 -0.00015 0.00000 -0.00818 -0.00840 0.63770 D70 1.17737 0.00028 0.00000 0.00040 0.00013 1.17750 D71 -1.13391 -0.00042 0.00000 -0.04733 -0.04755 -1.18146 D72 1.57926 -0.00152 0.00000 -0.03014 -0.03040 1.54886 D73 -0.00987 0.00014 0.00000 0.00829 0.00828 -0.00158 D74 -2.89824 -0.00015 0.00000 0.00599 0.00599 -2.89225 D75 2.87497 0.00020 0.00000 -0.00080 -0.00079 2.87418 D76 -0.01341 -0.00010 0.00000 -0.00310 -0.00308 -0.01649 D77 -2.80731 0.00100 0.00000 -0.01608 -0.01632 -2.82363 D78 -0.09247 0.00044 0.00000 0.01829 0.01830 -0.07418 D79 1.69654 0.00020 0.00000 0.02096 0.02111 1.71765 D80 1.29488 -0.00003 0.00000 0.02762 0.02769 1.32257 D81 0.59262 0.00096 0.00000 -0.00652 -0.00676 0.58586 D82 -2.97573 0.00039 0.00000 0.02785 0.02785 -2.94787 D83 -1.18672 0.00015 0.00000 0.03052 0.03067 -1.15605 D84 -1.58838 -0.00007 0.00000 0.03718 0.03725 -1.55113 D85 -0.62103 -0.00017 0.00000 0.00022 0.00049 -0.62054 D86 2.97772 -0.00002 0.00000 0.02526 0.02533 3.00304 D87 1.16536 0.00021 0.00000 0.02928 0.02910 1.19445 D88 1.58894 0.00053 0.00000 0.03191 0.03169 1.62063 D89 2.77609 -0.00053 0.00000 -0.00182 -0.00154 2.77455 D90 0.09165 -0.00038 0.00000 0.02323 0.02330 0.11495 D91 -1.72071 -0.00016 0.00000 0.02724 0.02707 -1.69364 D92 -1.29713 0.00017 0.00000 0.02988 0.02967 -1.26746 D93 0.91874 -0.00072 0.00000 -0.03524 -0.03575 0.88300 D94 -1.01987 -0.00050 0.00000 -0.03400 -0.03448 -1.05435 D95 3.03367 -0.00068 0.00000 -0.03295 -0.03305 3.00062 D96 1.09506 -0.00045 0.00000 -0.03171 -0.03178 1.06328 D97 -0.76789 -0.00120 0.00000 -0.02671 -0.02668 -0.79457 D98 -0.43010 0.00045 0.00000 0.00635 0.00643 -0.42368 D99 1.17847 -0.00058 0.00000 -0.02866 -0.02889 1.14958 D100 -2.87298 -0.00016 0.00000 -0.01980 -0.02011 -2.89309 D101 -2.53520 0.00149 0.00000 0.01326 0.01300 -2.52219 D102 -0.92663 0.00046 0.00000 -0.02175 -0.02232 -0.94894 D103 -0.06294 0.00058 0.00000 0.02642 0.02630 -0.03664 D104 -1.05011 -0.00076 0.00000 0.03195 0.03163 -1.01847 D105 -1.88788 0.00000 0.00000 0.03297 0.03308 -1.85480 D106 -1.94279 0.00015 0.00000 0.04726 0.04804 -1.89475 D107 2.53613 0.00030 0.00000 0.00207 0.00227 2.53840 D108 1.73247 0.00037 0.00000 0.01666 0.01656 1.74902 D109 0.74530 -0.00097 0.00000 0.02219 0.02189 0.76719 D110 -0.09248 -0.00022 0.00000 0.02320 0.02334 -0.06914 D111 -0.14738 -0.00006 0.00000 0.03749 0.03830 -0.10909 D112 -1.95165 0.00008 0.00000 -0.00769 -0.00747 -1.95912 D113 1.69582 0.00075 0.00000 0.03832 0.03747 1.73329 D114 0.70865 -0.00059 0.00000 0.04385 0.04281 0.75146 D115 -0.12912 0.00016 0.00000 0.04487 0.04426 -0.08487 D116 -0.18403 0.00031 0.00000 0.05916 0.05921 -0.12482 D117 -1.98830 0.00046 0.00000 0.01398 0.01345 -1.97485 D118 -2.73241 0.00091 0.00000 -0.01878 -0.01898 -2.75139 D119 2.56361 -0.00043 0.00000 -0.01325 -0.01364 2.54997 D120 1.72584 0.00032 0.00000 -0.01223 -0.01220 1.71364 D121 1.67093 0.00047 0.00000 0.00206 0.00276 1.67369 D122 -0.13334 0.00062 0.00000 -0.04313 -0.04300 -0.17634 Item Value Threshold Converged? Maximum Force 0.030975 0.000450 NO RMS Force 0.002550 0.000300 NO Maximum Displacement 0.126629 0.001800 NO RMS Displacement 0.023242 0.001200 NO Predicted change in Energy=-1.765359D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.947152 -0.546618 2.781657 2 6 0 2.133941 1.695959 3.192415 3 8 0 1.648799 0.737153 2.305727 4 8 0 1.916467 2.863192 3.063374 5 8 0 1.492176 -1.527426 2.277954 6 6 0 4.770237 1.532781 2.041954 7 6 0 4.609000 0.041917 1.625160 8 1 0 3.967249 2.132961 1.648106 9 1 0 5.685306 1.921949 1.607860 10 1 0 3.653561 -0.119190 1.153685 11 1 0 5.358796 -0.208107 0.882243 12 6 0 5.613105 -0.537386 3.850888 13 1 0 5.991600 -1.288893 4.517220 14 6 0 5.662987 0.804359 4.242842 15 1 0 6.076031 1.058447 5.200313 16 6 0 4.818237 -0.900955 2.796279 17 1 0 4.633512 -1.939663 2.600820 18 6 0 4.925056 1.720061 3.541758 19 1 0 4.845189 2.730014 3.898071 20 6 0 2.855725 -0.373334 3.930036 21 1 0 3.021789 -1.175209 4.603672 22 6 0 2.951547 0.969141 4.205911 23 1 0 3.059927 1.407839 5.172013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287524 0.000000 3 O 1.401282 1.393157 0.000000 4 O 3.421566 1.194312 2.272822 0.000000 5 O 1.192771 3.411497 2.270159 4.480451 0.000000 6 C 3.583416 2.881015 3.232023 3.310181 4.490684 7 C 2.961299 3.364233 3.115977 4.156656 3.550151 8 H 3.542016 2.436571 2.784952 2.596523 4.463309 9 H 4.630920 3.895392 4.264287 4.148326 5.470791 10 H 2.396835 3.124169 2.465683 3.944492 2.814017 11 H 3.919398 4.400233 4.084593 5.102925 4.317333 12 C 3.818710 4.186406 4.441586 5.084215 4.520658 13 H 4.463262 5.054303 5.277829 5.996682 5.031503 14 C 4.215167 3.788471 4.457649 4.434676 5.166592 15 H 5.047155 4.469692 5.299267 5.012543 6.019854 16 C 2.892904 3.755839 3.601301 4.760295 3.424004 17 H 3.031469 4.451470 4.020066 5.537482 3.184678 18 C 3.818835 2.812995 3.636995 3.253799 4.891629 19 H 4.514567 2.986316 4.089494 3.048256 5.656259 20 C 1.474553 2.312364 2.308296 3.479714 2.433222 21 H 2.206742 3.320169 3.289799 4.461271 2.805839 22 C 2.309727 1.491281 2.315528 2.442174 3.475577 23 H 3.282068 2.204375 3.264459 2.805692 4.410125 6 7 8 9 10 6 C 0.000000 7 C 1.556403 0.000000 8 H 1.077090 2.187427 0.000000 9 H 1.085007 2.166392 1.731435 0.000000 10 H 2.182887 1.077547 2.327023 2.915564 0.000000 11 H 2.173021 1.084726 2.829054 2.273822 1.728992 12 C 2.875458 2.509519 3.832994 3.329372 3.360001 13 H 3.947216 3.470829 4.902948 4.343697 4.260047 14 C 2.484252 2.923092 3.372442 2.862278 3.799162 15 H 3.450409 3.995902 4.268456 3.715376 4.861110 16 C 2.548407 1.517995 3.353674 3.183227 2.160033 17 H 3.519785 2.208885 4.235308 4.123625 2.523613 18 C 1.519359 2.566984 2.161896 2.087750 3.271458 19 H 2.210012 3.528141 2.487889 2.569792 4.131537 20 C 3.295980 2.925554 3.567100 4.320574 2.899872 21 H 4.117363 3.587781 4.535775 5.065728 3.662885 22 C 2.882366 3.204243 2.988059 3.889878 3.315626 23 H 3.569039 4.104332 3.710384 4.456468 4.339491 11 12 13 14 15 11 H 0.000000 12 C 2.997657 0.000000 13 H 3.844684 1.073322 0.000000 14 C 3.522960 1.398712 2.136580 0.000000 15 H 4.556787 2.140544 2.446170 1.073273 0.000000 16 C 2.106128 1.369743 2.118706 2.390448 3.346741 17 H 2.545158 2.118644 2.437313 3.359421 4.222190 18 C 3.313454 2.380134 3.338091 1.369150 2.124449 19 H 4.241646 3.356758 4.224834 2.120333 2.450499 20 C 3.947367 2.763389 3.319148 3.060315 3.746194 21 H 4.499547 2.772800 2.973244 3.320364 3.830613 22 C 4.269371 3.078888 3.799678 2.716693 3.280123 23 H 5.128177 3.471021 4.036809 2.829040 3.036406 16 17 18 19 20 16 C 0.000000 17 H 1.072959 0.000000 18 C 2.727063 3.789979 0.000000 19 H 3.794550 4.851139 1.073938 0.000000 20 C 2.327067 2.716750 2.969039 3.686429 0.000000 21 H 2.563028 2.682063 3.623904 4.367314 1.060361 22 C 2.994804 3.723770 2.213530 2.604096 1.373873 23 H 3.750506 4.504772 2.496782 2.560905 2.181005 21 22 23 21 H 0.000000 22 C 2.182060 0.000000 23 H 2.645110 1.066562 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.544089 1.070879 -0.192212 2 6 0 -1.337715 -1.207250 -0.209646 3 8 0 -1.952030 -0.124187 0.415237 4 8 0 -1.601274 -2.341089 0.057422 5 8 0 -2.059577 2.115857 0.062732 6 6 0 1.052651 -0.850800 1.358581 7 6 0 0.853240 0.685998 1.503068 8 1 0 0.178636 -1.386469 1.689154 9 1 0 1.865992 -1.161928 2.005819 10 1 0 -0.167328 0.913494 1.763441 11 1 0 1.463196 1.053588 2.321274 12 6 0 2.252982 0.915265 -0.567160 13 1 0 2.761780 1.555281 -1.262520 14 6 0 2.341809 -0.471004 -0.730758 15 1 0 2.913919 -0.869558 -1.546699 16 6 0 1.290407 1.434978 0.257186 17 1 0 1.097295 2.490406 0.252580 18 6 0 1.469529 -1.269798 -0.041100 19 1 0 1.431895 -2.323536 -0.244971 20 6 0 -0.448546 0.725062 -1.116606 21 1 0 -0.146228 1.412463 -1.865238 22 6 0 -0.335361 -0.643483 -1.159052 23 1 0 -0.065548 -1.227462 -2.009771 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2052799 0.8939197 0.6832162 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 823.4208968688 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) = -605.602386961 A.U. after 14 cycles Convg = 0.9635D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001535453 -0.003823746 -0.002698855 2 6 0.001447593 0.003634584 -0.000502385 3 8 -0.001008211 0.000910494 0.002325178 4 8 -0.000316319 -0.006579523 0.000585605 5 8 0.002317755 0.002740600 0.000460794 6 6 0.002522257 0.000581553 -0.002325757 7 6 -0.001472258 0.000490781 0.002139284 8 1 -0.000662067 0.001656581 0.000290472 9 1 -0.000085645 -0.000369772 -0.000844553 10 1 0.000364866 -0.001081924 -0.000812234 11 1 0.000935594 0.000887023 0.000843588 12 6 -0.002542651 -0.001336404 0.000915683 13 1 0.000722519 -0.000283289 -0.000755044 14 6 -0.001253856 -0.001900984 0.000583469 15 1 0.000517977 0.000104188 -0.000457423 16 6 0.001319919 0.000477233 0.000587417 17 1 -0.000905264 -0.000822070 0.000506232 18 6 0.000943649 0.001465558 -0.001135624 19 1 -0.001160443 -0.000121909 0.000288478 20 6 0.002940439 0.003142725 -0.001990187 21 1 -0.000958703 -0.001295824 0.001725351 22 6 -0.006246771 0.002289646 0.001848762 23 1 0.004115074 -0.000765522 -0.001578251 ------------------------------------------------------------------- Cartesian Forces: Max 0.006579523 RMS 0.001916082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005096981 RMS 0.000642369 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.04522 -0.00346 0.00024 0.00225 0.00543 Eigenvalues --- 0.00865 0.01055 0.01267 0.01420 0.01480 Eigenvalues --- 0.01612 0.01741 0.01787 0.02066 0.02347 Eigenvalues --- 0.02453 0.02910 0.03101 0.03221 0.03385 Eigenvalues --- 0.03596 0.04074 0.04121 0.04265 0.04617 Eigenvalues --- 0.05391 0.06128 0.06407 0.06870 0.07105 Eigenvalues --- 0.07188 0.08600 0.09158 0.10398 0.12925 Eigenvalues --- 0.13886 0.14171 0.14866 0.16393 0.17271 Eigenvalues --- 0.18853 0.19521 0.21044 0.22790 0.23677 Eigenvalues --- 0.24937 0.29543 0.29789 0.30533 0.31310 Eigenvalues --- 0.31458 0.32689 0.39946 0.40170 0.40229 Eigenvalues --- 0.40488 0.40861 0.42609 0.46897 0.50925 Eigenvalues --- 0.57124 0.64382 0.73106 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R29 R24 1 -0.42648 -0.39766 -0.28230 -0.26956 -0.26424 R28 D107 D22 D77 D89 1 -0.21012 -0.13749 0.12766 0.12230 -0.11897 RFO step: Lambda0=5.274469001D-08 Lambda=-3.64845205D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.557 Iteration 1 RMS(Cart)= 0.02684552 RMS(Int)= 0.00084301 Iteration 2 RMS(Cart)= 0.00070880 RMS(Int)= 0.00025367 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00025367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64804 -0.00013 0.00000 -0.00103 -0.00064 2.64740 R2 2.25401 -0.00333 0.00000 -0.01274 -0.01274 2.24127 R3 2.78650 0.00071 0.00000 0.00285 0.00291 2.78941 R4 2.63269 -0.00094 0.00000 -0.00264 -0.00245 2.63023 R5 2.25692 -0.00510 0.00000 0.00659 0.00682 2.26374 R6 4.60445 0.00083 0.00000 0.11330 0.11369 4.71814 R7 2.81811 -0.00179 0.00000 -0.00781 -0.00829 2.80982 R8 4.90672 -0.00066 0.00000 0.21385 0.21379 5.12051 R9 2.94118 -0.00024 0.00000 0.01124 0.01110 2.95227 R10 2.03540 0.00085 0.00000 0.00847 0.00872 2.04412 R11 2.05037 0.00013 0.00000 -0.00011 -0.00011 2.05026 R12 2.87117 0.00038 0.00000 0.00612 0.00655 2.87773 R13 2.03627 0.00019 0.00000 0.00053 0.00053 2.03680 R14 2.04984 -0.00014 0.00000 0.00032 0.00032 2.05015 R15 2.86859 -0.00007 0.00000 0.00441 0.00438 2.87298 R16 5.64661 0.00062 0.00000 0.08867 0.08838 5.73499 R17 2.02829 -0.00002 0.00000 -0.00040 -0.00040 2.02788 R18 2.64318 0.00009 0.00000 -0.00463 -0.00450 2.63868 R19 2.58844 -0.00178 0.00000 -0.00204 -0.00190 2.58654 R20 2.02819 -0.00018 0.00000 -0.00011 -0.00011 2.02809 R21 2.58732 0.00140 0.00000 0.00484 0.00482 2.59214 R22 2.02760 0.00051 0.00000 0.00340 0.00355 2.03115 R23 4.39752 -0.00042 0.00000 -0.02003 -0.02026 4.37726 R24 4.84342 -0.00011 0.00000 -0.03079 -0.03078 4.81264 R25 5.13391 0.00001 0.00000 -0.01843 -0.01830 5.11562 R26 2.02945 0.00041 0.00000 -0.00005 0.00047 2.02992 R27 4.18297 0.00006 0.00000 -0.02593 -0.02642 4.15655 R28 4.71823 -0.00080 0.00000 -0.04908 -0.04882 4.66941 R29 4.92103 -0.00036 0.00000 -0.04943 -0.04998 4.87105 R30 2.00379 0.00183 0.00000 0.00649 0.00664 2.01043 R31 2.59624 0.00012 0.00000 0.00494 0.00460 2.60084 R32 2.01551 -0.00101 0.00000 -0.00260 -0.00240 2.01311 A1 2.12786 0.00032 0.00000 0.00054 0.00065 2.12851 A2 1.86298 -0.00092 0.00000 -0.00344 -0.00370 1.85928 A3 2.29235 0.00060 0.00000 0.00293 0.00304 2.29539 A4 2.14176 -0.00037 0.00000 -0.00674 -0.00610 2.13566 A5 1.55285 -0.00023 0.00000 -0.05265 -0.05240 1.50045 A6 1.86298 0.00019 0.00000 0.00270 0.00240 1.86538 A7 2.27784 0.00020 0.00000 0.00443 0.00402 2.28187 A8 1.91793 0.00070 0.00000 0.00322 0.00318 1.92110 A9 1.93757 0.00048 0.00000 0.00515 0.00459 1.94216 A10 1.90054 0.00005 0.00000 -0.00367 -0.00340 1.89715 A11 1.97466 -0.00082 0.00000 -0.00998 -0.01003 1.96463 A12 1.85729 0.00022 0.00000 -0.00364 -0.00355 1.85374 A13 1.94791 -0.00036 0.00000 0.00847 0.00899 1.95689 A14 1.83878 0.00050 0.00000 0.00351 0.00325 1.84202 A15 1.93076 0.00029 0.00000 0.00880 0.00865 1.93941 A16 1.90984 -0.00074 0.00000 -0.00796 -0.00777 1.90207 A17 1.95422 0.00087 0.00000 0.00517 0.00513 1.95935 A18 1.85331 0.00023 0.00000 -0.00228 -0.00228 1.85103 A19 1.94648 -0.00069 0.00000 -0.00171 -0.00177 1.94471 A20 1.86496 -0.00002 0.00000 -0.00314 -0.00311 1.86185 A21 1.80209 -0.00022 0.00000 -0.02946 -0.02983 1.77226 A22 2.14865 -0.00091 0.00000 -0.05107 -0.05079 2.09786 A23 0.89500 -0.00131 0.00000 -0.02348 -0.02312 0.87188 A24 1.29052 0.00022 0.00000 -0.02265 -0.02271 1.26781 A25 2.07728 0.00059 0.00000 0.00598 0.00583 2.08312 A26 2.09068 -0.00015 0.00000 0.00256 0.00247 2.09315 A27 2.08411 -0.00032 0.00000 -0.00260 -0.00267 2.08144 A28 2.08382 -0.00022 0.00000 0.00014 0.00015 2.08397 A29 2.07015 0.00038 0.00000 0.00545 0.00529 2.07544 A30 2.10121 -0.00010 0.00000 -0.00244 -0.00242 2.09880 A31 2.10496 0.00036 0.00000 -0.00167 -0.00153 2.10342 A32 2.02309 -0.00018 0.00000 0.00223 0.00208 2.02517 A33 1.68988 -0.00014 0.00000 -0.00216 -0.00221 1.68767 A34 2.11051 0.00029 0.00000 -0.00005 -0.00031 2.11021 A35 2.09107 -0.00013 0.00000 0.00071 0.00076 2.09184 A36 1.62492 -0.00008 0.00000 -0.00028 -0.00048 1.62444 A37 1.46279 -0.00038 0.00000 0.01027 0.01030 1.47309 A38 1.47485 -0.00011 0.00000 -0.01389 -0.01378 1.46107 A39 2.06911 -0.00016 0.00000 -0.00200 -0.00186 2.06725 A40 2.02178 0.00004 0.00000 0.00763 0.00783 2.02961 A41 1.73505 0.00037 0.00000 0.02562 0.02560 1.76065 A42 2.15676 0.00027 0.00000 0.03687 0.03633 2.19310 A43 2.09342 0.00043 0.00000 -0.00355 -0.00386 2.08955 A44 1.67096 -0.00064 0.00000 -0.01452 -0.01458 1.65639 A45 1.55543 -0.00059 0.00000 -0.03578 -0.03569 1.51974 A46 1.41558 -0.00015 0.00000 -0.00480 -0.00469 1.41089 A47 1.68460 0.00000 0.00000 -0.00437 -0.00426 1.68035 A48 1.52519 -0.00019 0.00000 0.00612 0.00646 1.53165 A49 2.09716 -0.00012 0.00000 0.00145 0.00156 2.09872 A50 1.89040 -0.00007 0.00000 0.00252 0.00213 1.89253 A51 1.83440 0.00032 0.00000 0.00997 0.00973 1.84413 A52 1.34113 -0.00024 0.00000 -0.01924 -0.01914 1.32199 A53 2.23442 0.00041 0.00000 0.01279 0.01229 2.24671 A54 2.21487 0.00017 0.00000 -0.00260 -0.00231 2.21255 A55 1.69064 0.00004 0.00000 -0.00606 -0.00624 1.68439 A56 1.55958 -0.00005 0.00000 -0.01644 -0.01676 1.54281 A57 1.87710 0.00023 0.00000 -0.00229 -0.00195 1.87515 A58 2.06104 0.00023 0.00000 0.02050 0.01988 2.08092 A59 0.80650 0.00002 0.00000 -0.00836 -0.00828 0.79821 A60 0.91253 0.00005 0.00000 -0.00098 -0.00072 0.91181 A61 1.80535 -0.00011 0.00000 -0.02959 -0.02963 1.77572 A62 2.19030 -0.00003 0.00000 0.01329 0.01217 2.20248 A63 1.91073 -0.00031 0.00000 -0.00493 -0.00541 1.90532 A64 2.32914 -0.00017 0.00000 0.00169 0.00118 2.33032 A65 1.32333 -0.00021 0.00000 -0.00423 -0.00370 1.31963 A66 2.20296 -0.00015 0.00000 -0.00265 -0.00267 2.20030 D1 2.97908 0.00045 0.00000 0.02554 0.02579 3.00487 D2 -0.15920 0.00069 0.00000 0.01825 0.01835 -0.14085 D3 -1.77088 -0.00093 0.00000 -0.04293 -0.04259 -1.81346 D4 -2.13863 -0.00096 0.00000 -0.04997 -0.04953 -2.18816 D5 2.86807 -0.00059 0.00000 -0.03077 -0.03063 2.83744 D6 0.11940 -0.00060 0.00000 -0.03329 -0.03325 0.08615 D7 1.37446 -0.00066 0.00000 -0.05117 -0.05101 1.32346 D8 1.00671 -0.00068 0.00000 -0.05820 -0.05795 0.94876 D9 -0.26977 -0.00032 0.00000 -0.03901 -0.03906 -0.30883 D10 -3.01844 -0.00033 0.00000 -0.04153 -0.04167 -3.06011 D11 -3.03829 0.00004 0.00000 0.01376 0.01339 -3.02490 D12 1.81298 -0.00010 0.00000 -0.01543 -0.01584 1.79713 D13 0.13705 -0.00047 0.00000 0.00270 0.00252 0.13958 D14 -1.68713 -0.00032 0.00000 -0.03782 -0.03772 -1.72484 D15 1.91245 -0.00006 0.00000 -0.03164 -0.03190 1.88055 D16 2.31210 0.00006 0.00000 -0.02944 -0.02963 2.28247 D17 -0.05931 0.00020 0.00000 -0.02330 -0.02312 -0.08243 D18 -2.68789 -0.00025 0.00000 -0.04697 -0.04731 -2.73520 D19 -1.19179 -0.00061 0.00000 -0.04358 -0.04374 -1.23554 D20 -0.79214 -0.00048 0.00000 -0.04139 -0.04147 -0.83361 D21 3.11963 -0.00035 0.00000 -0.03525 -0.03496 3.08467 D22 0.49106 -0.00079 0.00000 -0.05892 -0.05915 0.43191 D23 -0.14860 0.00067 0.00000 -0.00215 -0.00224 -0.15084 D24 1.88736 0.00068 0.00000 -0.00456 -0.00466 1.88270 D25 -2.33146 0.00071 0.00000 -0.01042 -0.01041 -2.34187 D26 -2.18778 0.00009 0.00000 0.00152 0.00150 -2.18628 D27 -0.15181 0.00011 0.00000 -0.00089 -0.00093 -0.15274 D28 1.91255 0.00014 0.00000 -0.00675 -0.00668 1.90588 D29 2.05717 -0.00008 0.00000 0.00553 0.00561 2.06278 D30 -2.19005 -0.00006 0.00000 0.00313 0.00319 -2.18687 D31 -0.12569 -0.00003 0.00000 -0.00274 -0.00256 -0.12825 D32 1.39130 -0.00047 0.00000 0.03056 0.03026 1.42155 D33 1.74776 -0.00149 0.00000 0.02017 0.01973 1.76749 D34 1.48164 -0.00063 0.00000 0.00873 0.00883 1.49047 D35 -2.82637 -0.00002 0.00000 0.02678 0.02654 -2.79983 D36 -2.46990 -0.00104 0.00000 0.01639 0.01601 -2.45389 D37 -2.73602 -0.00018 0.00000 0.00495 0.00511 -2.73091 D38 -0.82919 0.00052 0.00000 0.03314 0.03290 -0.79629 D39 -0.47273 -0.00050 0.00000 0.02275 0.02237 -0.45035 D40 -0.73885 0.00037 0.00000 0.01131 0.01148 -0.72737 D41 0.66520 -0.00062 0.00000 0.00540 0.00535 0.67055 D42 -2.93900 0.00017 0.00000 0.00903 0.00898 -2.93003 D43 -1.11265 -0.00004 0.00000 0.00787 0.00788 -1.10477 D44 -1.25268 0.00015 0.00000 0.02900 0.02967 -1.22300 D45 2.86547 -0.00093 0.00000 0.01128 0.01080 2.87627 D46 -0.73874 -0.00014 0.00000 0.01491 0.01444 -0.72430 D47 1.08761 -0.00035 0.00000 0.01375 0.01334 1.10095 D48 0.94759 -0.00016 0.00000 0.03488 0.03513 0.98272 D49 -1.40911 -0.00056 0.00000 0.01311 0.01289 -1.39623 D50 1.26986 0.00023 0.00000 0.01673 0.01652 1.28638 D51 3.09621 0.00002 0.00000 0.01557 0.01542 3.11164 D52 2.95619 0.00021 0.00000 0.03671 0.03722 2.99340 D53 -0.47177 0.00003 0.00000 -0.00170 -0.00186 -0.47363 D54 3.04740 -0.00010 0.00000 -0.00549 -0.00578 3.04162 D55 1.23350 -0.00007 0.00000 -0.00369 -0.00408 1.22942 D56 1.30891 -0.00001 0.00000 0.01117 0.01098 1.31989 D57 -2.64592 -0.00048 0.00000 -0.01591 -0.01585 -2.66176 D58 0.87325 -0.00061 0.00000 -0.01970 -0.01976 0.85349 D59 -0.94064 -0.00058 0.00000 -0.01790 -0.01807 -0.95871 D60 -0.86524 -0.00052 0.00000 -0.00304 -0.00301 -0.86824 D61 1.61908 -0.00038 0.00000 -0.01045 -0.01040 1.60868 D62 -1.14493 -0.00052 0.00000 -0.01424 -0.01432 -1.15925 D63 -2.95882 -0.00048 0.00000 -0.01244 -0.01262 -2.97145 D64 -2.88342 -0.00043 0.00000 0.00242 0.00244 -2.88098 D65 -2.21765 -0.00057 0.00000 0.02812 0.02785 -2.18980 D66 -1.67785 -0.00039 0.00000 0.03554 0.03538 -1.64247 D67 2.24638 -0.00025 0.00000 0.00751 0.00729 2.25367 D68 -1.30649 -0.00096 0.00000 -0.03856 -0.03890 -1.34539 D69 0.63770 -0.00012 0.00000 0.00042 0.00020 0.63790 D70 1.17750 0.00006 0.00000 0.00785 0.00773 1.18523 D71 -1.18146 0.00021 0.00000 -0.02018 -0.02036 -1.20182 D72 1.54886 -0.00050 0.00000 -0.06625 -0.06656 1.48231 D73 -0.00158 -0.00017 0.00000 -0.00933 -0.00931 -0.01090 D74 -2.89225 -0.00043 0.00000 -0.02284 -0.02268 -2.91493 D75 2.87418 0.00034 0.00000 0.01592 0.01586 2.89004 D76 -0.01649 0.00009 0.00000 0.00241 0.00250 -0.01399 D77 -2.82363 0.00026 0.00000 0.02755 0.02748 -2.79614 D78 -0.07418 0.00040 0.00000 0.03178 0.03180 -0.04238 D79 1.71765 0.00041 0.00000 0.03051 0.03060 1.74825 D80 1.32257 0.00007 0.00000 0.02153 0.02169 1.34426 D81 0.58586 -0.00038 0.00000 0.00159 0.00164 0.58751 D82 -2.94787 -0.00024 0.00000 0.00582 0.00596 -2.94191 D83 -1.15605 -0.00023 0.00000 0.00455 0.00476 -1.15128 D84 -1.55113 -0.00057 0.00000 -0.00443 -0.00414 -1.55527 D85 -0.62054 0.00019 0.00000 -0.00944 -0.00950 -0.63004 D86 3.00304 -0.00052 0.00000 -0.01624 -0.01643 2.98662 D87 1.19445 0.00020 0.00000 0.01138 0.01129 1.20574 D88 1.62063 0.00005 0.00000 0.00997 0.00958 1.63022 D89 2.77455 -0.00006 0.00000 -0.02348 -0.02337 2.75118 D90 0.11495 -0.00077 0.00000 -0.03029 -0.03030 0.08465 D91 -1.69364 -0.00004 0.00000 -0.00267 -0.00259 -1.69623 D92 -1.26746 -0.00019 0.00000 -0.00408 -0.00429 -1.27175 D93 0.88300 0.00021 0.00000 -0.02958 -0.02999 0.85300 D94 -1.05435 0.00021 0.00000 -0.03305 -0.03302 -1.08737 D95 3.00062 0.00054 0.00000 -0.03162 -0.03193 2.96869 D96 1.06328 0.00055 0.00000 -0.03509 -0.03496 1.02832 D97 -0.79457 -0.00015 0.00000 -0.03423 -0.03425 -0.82882 D98 -0.42368 -0.00011 0.00000 -0.00015 -0.00001 -0.42369 D99 1.14958 0.00003 0.00000 -0.04064 -0.04043 1.10915 D100 -2.89309 0.00009 0.00000 -0.03397 -0.03394 -2.92702 D101 -2.52219 0.00013 0.00000 0.00010 0.00030 -2.52189 D102 -0.94894 0.00027 0.00000 -0.04039 -0.04012 -0.98906 D103 -0.03664 0.00020 0.00000 0.03406 0.03396 -0.00268 D104 -1.01847 0.00017 0.00000 0.02744 0.02743 -0.99104 D105 -1.85480 0.00018 0.00000 0.04403 0.04414 -1.81066 D106 -1.89475 0.00013 0.00000 0.06026 0.06051 -1.83424 D107 2.53840 0.00085 0.00000 0.06898 0.06883 2.60724 D108 1.74902 0.00030 0.00000 0.03405 0.03388 1.78290 D109 0.76719 0.00027 0.00000 0.02744 0.02735 0.79454 D110 -0.06914 0.00028 0.00000 0.04403 0.04405 -0.02508 D111 -0.10909 0.00024 0.00000 0.06026 0.06042 -0.04866 D112 -1.95912 0.00095 0.00000 0.06897 0.06875 -1.89037 D113 1.73329 0.00009 0.00000 0.05091 0.05092 1.78422 D114 0.75146 0.00006 0.00000 0.04430 0.04439 0.79585 D115 -0.08487 0.00007 0.00000 0.06089 0.06110 -0.02377 D116 -0.12482 0.00003 0.00000 0.07712 0.07747 -0.04735 D117 -1.97485 0.00074 0.00000 0.08583 0.08580 -1.88905 D118 -2.75139 0.00028 0.00000 0.03002 0.02990 -2.72149 D119 2.54997 0.00024 0.00000 0.02341 0.02337 2.57334 D120 1.71364 0.00026 0.00000 0.04000 0.04008 1.75372 D121 1.67369 0.00021 0.00000 0.05623 0.05645 1.73014 D122 -0.17634 0.00092 0.00000 0.06494 0.06477 -0.11157 Item Value Threshold Converged? Maximum Force 0.005097 0.000450 NO RMS Force 0.000642 0.000300 NO Maximum Displacement 0.168460 0.001800 NO RMS Displacement 0.027227 0.001200 NO Predicted change in Energy=-1.242230D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.964510 -0.518108 2.752863 2 6 0 2.126322 1.712202 3.240529 3 8 0 1.650255 0.778306 2.324849 4 8 0 1.877987 2.880790 3.152520 5 8 0 1.541737 -1.480347 2.203290 6 6 0 4.764352 1.521438 2.020270 7 6 0 4.612398 0.017347 1.626161 8 1 0 3.965782 2.119392 1.602157 9 1 0 5.684861 1.902329 1.590501 10 1 0 3.666513 -0.163664 1.142169 11 1 0 5.375480 -0.235345 0.897568 12 6 0 5.603526 -0.532539 3.865236 13 1 0 6.002164 -1.274352 4.530341 14 6 0 5.643419 0.812706 4.237342 15 1 0 6.062823 1.084457 5.187103 16 6 0 4.816381 -0.912172 2.811799 17 1 0 4.631639 -1.955397 2.630618 18 6 0 4.903029 1.720471 3.523652 19 1 0 4.808961 2.729215 3.880672 20 6 0 2.855872 -0.370463 3.920134 21 1 0 3.008661 -1.187245 4.584474 22 6 0 2.958076 0.968185 4.223116 23 1 0 3.112642 1.381785 5.192597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288730 0.000000 3 O 1.400943 1.391859 0.000000 4 O 3.423408 1.197921 2.270978 0.000000 5 O 1.186031 3.407341 2.264523 4.475893 0.000000 6 C 3.540559 2.912838 3.215993 3.385399 4.407885 7 C 2.927026 3.414570 3.137119 4.243357 3.464841 8 H 3.505085 2.496733 2.771725 2.709657 4.381264 9 H 4.588095 3.927078 4.252146 4.229607 5.383631 10 H 2.369975 3.208454 2.520186 4.063132 2.715567 11 H 3.893173 4.454148 4.116057 5.198804 4.237042 12 C 3.805263 4.185699 4.440660 5.102786 4.489825 13 H 4.475934 5.060165 5.293082 6.014352 5.035177 14 C 4.184389 3.764664 4.427660 4.430834 5.120473 15 H 5.028907 4.436130 5.268489 4.987905 5.993460 16 C 2.879571 3.782534 3.622042 4.810074 3.378816 17 H 3.032214 4.483290 4.056511 5.589605 3.155277 18 C 3.773625 2.791115 3.592400 3.261128 4.825647 19 H 4.461834 2.939498 4.025426 3.023870 5.586481 20 C 1.476092 2.309026 2.306104 3.480824 2.430297 21 H 2.211967 3.315344 3.288550 4.458456 2.812083 22 C 2.314711 1.486894 2.312978 2.443527 3.475776 23 H 3.298500 2.211916 3.275170 2.816612 4.426679 6 7 8 9 10 6 C 0.000000 7 C 1.562274 0.000000 8 H 1.081702 2.199382 0.000000 9 H 1.084950 2.169010 1.732768 0.000000 10 H 2.194511 1.077827 2.348083 2.922851 0.000000 11 H 2.172607 1.084894 2.833457 2.268374 1.727870 12 C 2.885644 2.509616 3.851814 3.333109 3.362021 13 H 3.955892 3.469035 4.923272 4.339890 4.262464 14 C 2.488065 2.917853 3.386161 2.862649 3.800203 15 H 3.450480 3.990334 4.280246 3.707737 4.864318 16 C 2.559626 1.520313 3.373000 3.188611 2.161047 17 H 3.532495 2.213826 4.254997 4.131969 2.521360 18 C 1.522828 2.566236 2.174790 2.093181 3.278779 19 H 2.218516 3.532094 2.504888 2.587629 4.144072 20 C 3.291059 2.915149 3.578309 4.312303 2.901206 21 H 4.122446 3.574162 4.554573 5.066694 3.651021 22 C 2.901939 3.222584 3.034826 3.903670 3.357856 23 H 3.579289 4.102490 3.763398 4.456722 4.370486 11 12 13 14 15 11 H 0.000000 12 C 2.991218 0.000000 13 H 3.830053 1.073109 0.000000 14 C 3.510596 1.396330 2.137840 0.000000 15 H 4.540311 2.138448 2.449284 1.073217 0.000000 16 C 2.105936 1.368740 2.119114 2.385659 3.343981 17 H 2.552517 2.119758 2.439490 3.356733 4.221921 18 C 3.308284 2.383995 3.345218 1.371702 2.125254 19 H 4.243639 3.357173 4.227807 2.120504 2.446254 20 C 3.937333 2.752978 3.329944 3.044820 3.742531 21 H 4.483439 2.771149 2.995259 3.325996 3.853789 22 C 4.283876 3.062460 3.793393 2.689878 3.253036 23 H 5.116915 3.410429 3.980324 2.764271 2.965131 16 17 18 19 20 16 C 0.000000 17 H 1.074837 0.000000 18 C 2.728562 3.792515 0.000000 19 H 3.795029 4.851770 1.074186 0.000000 20 C 2.316345 2.707068 2.952974 3.663894 0.000000 21 H 2.546742 2.653614 3.628881 4.367501 1.063873 22 C 2.996808 3.726150 2.199551 2.577647 1.376308 23 H 3.719296 4.473016 2.470945 2.532629 2.180702 21 22 23 21 H 0.000000 22 C 2.186096 0.000000 23 H 2.642070 1.065293 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.478386 1.122451 -0.203574 2 6 0 -1.394789 -1.164750 -0.201329 3 8 0 -1.952566 -0.044955 0.408764 4 8 0 -1.737023 -2.280180 0.070162 5 8 0 -1.919245 2.191986 0.057977 6 6 0 1.002869 -0.815965 1.415522 7 6 0 0.893261 0.741540 1.469052 8 1 0 0.104130 -1.285881 1.791721 9 1 0 1.806985 -1.130836 2.072310 10 1 0 -0.106070 1.051890 1.727372 11 1 0 1.536719 1.113602 2.259323 12 6 0 2.288808 0.779185 -0.616422 13 1 0 2.846940 1.352231 -1.331733 14 6 0 2.295835 -0.614585 -0.700643 15 1 0 2.850865 -1.092235 -1.485236 16 6 0 1.362356 1.396591 0.179785 17 1 0 1.224095 2.460450 0.113721 18 6 0 1.381744 -1.327911 0.032276 19 1 0 1.278492 -2.384963 -0.128528 20 6 0 -0.413567 0.704541 -1.136505 21 1 0 -0.091834 1.359549 -1.910635 22 6 0 -0.356640 -0.670568 -1.144135 23 1 0 -0.068602 -1.281802 -1.967709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2015529 0.8994417 0.6864243 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 823.9857767421 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) = -605.602803416 A.U. after 14 cycles Convg = 0.4452D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002302793 0.007086775 0.005471628 2 6 -0.002309394 0.011728995 -0.001834540 3 8 -0.000254278 0.000917835 0.001417589 4 8 0.002730691 -0.012065633 0.001051408 5 8 -0.002669167 -0.007930885 -0.005148979 6 6 -0.000354869 -0.001146017 -0.001004353 7 6 -0.000410502 0.001514141 0.001488927 8 1 0.000182568 -0.000792832 0.002353381 9 1 -0.000005808 -0.000461504 -0.000157632 10 1 0.000474245 -0.000548991 -0.000675241 11 1 0.000779573 0.000643620 0.000785015 12 6 0.001061556 0.000223665 0.000583682 13 1 -0.000294385 -0.000062210 0.000132963 14 6 0.001615808 -0.001124151 0.000010701 15 1 -0.000196409 0.000006739 0.000045717 16 6 -0.002659040 0.000779733 -0.000757003 17 1 -0.000322828 0.000700685 0.000057879 18 6 0.000201762 0.000786831 -0.001070561 19 1 -0.000299186 0.000091313 -0.000736861 20 6 0.004062019 -0.000099899 -0.000554890 21 1 -0.001299054 0.000697810 -0.000191105 22 6 -0.002936342 -0.000808265 -0.000134383 23 1 0.000600244 -0.000137757 -0.001133340 ------------------------------------------------------------------- Cartesian Forces: Max 0.012065633 RMS 0.002819021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010869089 RMS 0.001076460 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.04525 0.00001 0.00092 0.00234 0.00557 Eigenvalues --- 0.00860 0.01073 0.01285 0.01420 0.01479 Eigenvalues --- 0.01631 0.01741 0.01781 0.02067 0.02344 Eigenvalues --- 0.02453 0.02905 0.03102 0.03223 0.03389 Eigenvalues --- 0.03594 0.04072 0.04122 0.04284 0.04590 Eigenvalues --- 0.05384 0.06111 0.06407 0.06867 0.07099 Eigenvalues --- 0.07188 0.08580 0.09151 0.10400 0.12955 Eigenvalues --- 0.13976 0.14202 0.14878 0.16416 0.17273 Eigenvalues --- 0.18812 0.19503 0.21094 0.22764 0.23675 Eigenvalues --- 0.24952 0.29482 0.29746 0.30530 0.31307 Eigenvalues --- 0.31464 0.32694 0.39946 0.40168 0.40229 Eigenvalues --- 0.40488 0.40861 0.42615 0.46873 0.50938 Eigenvalues --- 0.57156 0.64396 0.73801 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R29 R24 1 -0.42839 -0.39920 -0.28370 -0.27251 -0.26641 R28 D107 D77 D22 D89 1 -0.21310 -0.13288 0.12427 0.12377 -0.12074 RFO step: Lambda0=1.483823943D-05 Lambda=-1.61827468D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.902 Iteration 1 RMS(Cart)= 0.02873874 RMS(Int)= 0.00067232 Iteration 2 RMS(Cart)= 0.00069732 RMS(Int)= 0.00025318 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00025318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64740 0.00055 0.00000 -0.01092 -0.01108 2.63632 R2 2.24127 0.00977 0.00000 0.01885 0.01885 2.26013 R3 2.78941 -0.00004 0.00000 0.00630 0.00621 2.79562 R4 2.63023 -0.00094 0.00000 0.00833 0.00829 2.63852 R5 2.26374 -0.01087 0.00000 -0.01507 -0.01495 2.24880 R6 4.71814 0.00057 0.00000 -0.03945 -0.03882 4.67932 R7 2.80982 -0.00006 0.00000 -0.00091 -0.00069 2.80913 R8 5.12051 -0.00142 0.00000 0.03204 0.03191 5.15242 R9 2.95227 -0.00228 0.00000 -0.01255 -0.01292 2.93935 R10 2.04412 -0.00104 0.00000 -0.00645 -0.00625 2.03787 R11 2.05026 -0.00010 0.00000 -0.00021 -0.00021 2.05005 R12 2.87773 -0.00060 0.00000 -0.00966 -0.00979 2.86794 R13 2.03680 -0.00002 0.00000 0.00097 0.00097 2.03777 R14 2.05015 -0.00013 0.00000 -0.00024 -0.00024 2.04992 R15 2.87298 -0.00107 0.00000 -0.00152 -0.00163 2.87135 R16 5.73499 -0.00111 0.00000 -0.04017 -0.04056 5.69443 R17 2.02788 0.00002 0.00000 -0.00019 -0.00019 2.02769 R18 2.63868 -0.00092 0.00000 0.00127 0.00192 2.64060 R19 2.58654 0.00065 0.00000 0.00429 0.00466 2.59120 R20 2.02809 -0.00003 0.00000 -0.00032 -0.00032 2.02777 R21 2.59214 0.00104 0.00000 -0.00340 -0.00314 2.58900 R22 2.03115 -0.00037 0.00000 -0.00205 -0.00211 2.02903 R23 4.37726 -0.00022 0.00000 -0.10476 -0.10488 4.27237 R24 4.81264 -0.00028 0.00000 -0.06695 -0.06681 4.74584 R25 5.11562 -0.00051 0.00000 -0.13464 -0.13454 4.98108 R26 2.02992 -0.00008 0.00000 -0.00015 -0.00018 2.02974 R27 4.15655 0.00056 0.00000 0.11600 0.11551 4.27205 R28 4.66941 -0.00005 0.00000 0.06865 0.06895 4.73836 R29 4.87105 0.00018 0.00000 0.10993 0.10974 4.98079 R30 2.01043 -0.00074 0.00000 -0.00322 -0.00336 2.00707 R31 2.60084 -0.00075 0.00000 -0.00593 -0.00608 2.59476 R32 2.01311 -0.00086 0.00000 -0.00337 -0.00353 2.00959 A1 2.12851 0.00016 0.00000 0.00327 0.00323 2.13174 A2 1.85928 -0.00032 0.00000 0.00462 0.00445 1.86373 A3 2.29539 0.00016 0.00000 -0.00798 -0.00801 2.28738 A4 2.13566 0.00091 0.00000 0.00096 0.00103 2.13669 A5 1.50045 -0.00026 0.00000 -0.03023 -0.03024 1.47021 A6 1.86538 -0.00043 0.00000 -0.00862 -0.00869 1.85669 A7 2.28187 -0.00047 0.00000 0.00794 0.00787 2.28973 A8 1.92110 0.00039 0.00000 0.00401 0.00403 1.92513 A9 1.94216 -0.00016 0.00000 0.00827 0.00827 1.95044 A10 1.89715 -0.00007 0.00000 -0.00776 -0.00763 1.88952 A11 1.96463 0.00023 0.00000 0.00699 0.00653 1.97116 A12 1.85374 0.00035 0.00000 0.00121 0.00119 1.85493 A13 1.95689 -0.00021 0.00000 -0.00957 -0.00918 1.94771 A14 1.84202 -0.00011 0.00000 -0.00009 -0.00010 1.84192 A15 1.93941 0.00015 0.00000 0.00876 0.00898 1.94839 A16 1.90207 -0.00036 0.00000 -0.00602 -0.00588 1.89619 A17 1.95935 0.00028 0.00000 0.00071 -0.00010 1.95925 A18 1.85103 0.00013 0.00000 0.00120 0.00112 1.85215 A19 1.94471 -0.00023 0.00000 0.00637 0.00655 1.95126 A20 1.86185 0.00002 0.00000 -0.01229 -0.01209 1.84976 A21 1.77226 0.00074 0.00000 0.04086 0.04085 1.81311 A22 2.09786 -0.00119 0.00000 0.03013 0.02993 2.12779 A23 0.87188 -0.00188 0.00000 0.00110 0.00109 0.87298 A24 1.26781 0.00054 0.00000 0.03523 0.03524 1.30304 A25 2.08312 0.00023 0.00000 0.00186 0.00188 2.08500 A26 2.09315 0.00003 0.00000 -0.00159 -0.00164 2.09151 A27 2.08144 -0.00026 0.00000 -0.00301 -0.00305 2.07840 A28 2.08397 0.00025 0.00000 0.00201 0.00205 2.08602 A29 2.07544 -0.00041 0.00000 -0.00238 -0.00252 2.07292 A30 2.09880 0.00011 0.00000 -0.00158 -0.00151 2.09729 A31 2.10342 0.00008 0.00000 -0.01163 -0.01258 2.09084 A32 2.02517 -0.00008 0.00000 -0.00307 -0.00306 2.02211 A33 1.68767 0.00023 0.00000 0.02889 0.02915 1.71682 A34 2.11021 0.00008 0.00000 0.03233 0.03234 2.14254 A35 2.09184 -0.00013 0.00000 0.00286 0.00320 2.09503 A36 1.62444 0.00019 0.00000 0.02356 0.02360 1.64804 A37 1.47309 0.00018 0.00000 0.02999 0.03018 1.50327 A38 1.46107 0.00002 0.00000 -0.03099 -0.03100 1.43007 A39 2.06725 -0.00007 0.00000 0.01201 0.01122 2.07847 A40 2.02961 -0.00023 0.00000 -0.00452 -0.00495 2.02465 A41 1.76065 -0.00004 0.00000 -0.02755 -0.02739 1.73327 A42 2.19310 -0.00022 0.00000 -0.03265 -0.03266 2.16043 A43 2.08955 0.00033 0.00000 0.00999 0.01038 2.09993 A44 1.65639 0.00016 0.00000 -0.01252 -0.01252 1.64387 A45 1.51974 0.00018 0.00000 -0.01750 -0.01732 1.50242 A46 1.41089 0.00010 0.00000 0.01661 0.01668 1.42758 A47 1.68035 0.00029 0.00000 -0.00411 -0.00419 1.67615 A48 1.53165 0.00021 0.00000 -0.00285 -0.00285 1.52880 A49 2.09872 -0.00024 0.00000 -0.00792 -0.00813 2.09059 A50 1.89253 -0.00023 0.00000 -0.00790 -0.00770 1.88484 A51 1.84413 -0.00002 0.00000 0.02506 0.02488 1.86902 A52 1.32199 0.00013 0.00000 0.00130 0.00118 1.32317 A53 2.24671 -0.00005 0.00000 0.03734 0.03737 2.28408 A54 2.21255 0.00029 0.00000 -0.00087 -0.00176 2.21079 A55 1.68439 0.00004 0.00000 -0.00873 -0.00892 1.67547 A56 1.54281 -0.00041 0.00000 -0.01548 -0.01565 1.52717 A57 1.87515 0.00062 0.00000 0.01090 0.01072 1.88586 A58 2.08092 -0.00076 0.00000 0.00396 0.00346 2.08438 A59 0.79821 -0.00021 0.00000 -0.00068 -0.00107 0.79715 A60 0.91181 -0.00028 0.00000 -0.00904 -0.00927 0.90254 A61 1.77572 -0.00031 0.00000 -0.02875 -0.02880 1.74692 A62 2.20248 -0.00012 0.00000 -0.00717 -0.00732 2.19515 A63 1.90532 -0.00022 0.00000 -0.02623 -0.02627 1.87905 A64 2.33032 -0.00023 0.00000 -0.03603 -0.03602 2.29430 A65 1.31963 0.00006 0.00000 -0.00254 -0.00232 1.31731 A66 2.20030 0.00023 0.00000 0.01417 0.01316 2.21346 D1 3.00487 0.00030 0.00000 0.03934 0.03963 3.04450 D2 -0.14085 0.00011 0.00000 0.01838 0.01841 -0.12244 D3 -1.81346 -0.00011 0.00000 -0.03533 -0.03504 -1.84850 D4 -2.18816 -0.00005 0.00000 -0.04903 -0.04897 -2.23713 D5 2.83744 -0.00038 0.00000 -0.05061 -0.05046 2.78698 D6 0.08615 -0.00006 0.00000 -0.01171 -0.01162 0.07453 D7 1.32346 -0.00032 0.00000 -0.05904 -0.05883 1.26463 D8 0.94876 -0.00026 0.00000 -0.07274 -0.07276 0.87600 D9 -0.30883 -0.00060 0.00000 -0.07432 -0.07425 -0.38308 D10 -3.06011 -0.00028 0.00000 -0.03542 -0.03541 -3.09552 D11 -3.02490 0.00008 0.00000 -0.00735 -0.00739 -3.03229 D12 1.79713 -0.00096 0.00000 -0.02969 -0.02986 1.76727 D13 0.13958 -0.00018 0.00000 -0.01868 -0.01868 0.12090 D14 -1.72484 -0.00051 0.00000 -0.01418 -0.01473 -1.73957 D15 1.88055 0.00008 0.00000 -0.01800 -0.01819 1.86236 D16 2.28247 -0.00010 0.00000 -0.03164 -0.03165 2.25082 D17 -0.08243 0.00015 0.00000 0.01090 0.01097 -0.07146 D18 -2.73520 -0.00012 0.00000 -0.04464 -0.04454 -2.77974 D19 -1.23554 -0.00024 0.00000 -0.03048 -0.03070 -1.26623 D20 -0.83361 -0.00043 0.00000 -0.04412 -0.04416 -0.87777 D21 3.08467 -0.00017 0.00000 -0.00158 -0.00154 3.08313 D22 0.43191 -0.00045 0.00000 -0.05711 -0.05705 0.37486 D23 -0.15084 0.00043 0.00000 0.09662 0.09653 -0.05431 D24 1.88270 0.00046 0.00000 0.09950 0.09950 1.98220 D25 -2.34187 0.00042 0.00000 0.08081 0.08077 -2.26110 D26 -2.18628 0.00015 0.00000 0.09510 0.09499 -2.09129 D27 -0.15274 0.00017 0.00000 0.09798 0.09796 -0.05478 D28 1.90588 0.00013 0.00000 0.07929 0.07923 1.98511 D29 2.06278 0.00019 0.00000 0.09604 0.09616 2.15894 D30 -2.18687 0.00022 0.00000 0.09892 0.09913 -2.08774 D31 -0.12825 0.00018 0.00000 0.08022 0.08040 -0.04785 D32 1.42155 0.00044 0.00000 0.00425 0.00403 1.42559 D33 1.76749 -0.00088 0.00000 0.01241 0.01221 1.77970 D34 1.49047 -0.00003 0.00000 -0.00891 -0.00924 1.48124 D35 -2.79983 0.00047 0.00000 0.00010 0.00004 -2.79979 D36 -2.45389 -0.00085 0.00000 0.00826 0.00822 -2.44568 D37 -2.73091 0.00000 0.00000 -0.01306 -0.01323 -2.74414 D38 -0.79629 0.00044 0.00000 -0.00416 -0.00403 -0.80033 D39 -0.45035 -0.00089 0.00000 0.00400 0.00414 -0.44621 D40 -0.72737 -0.00003 0.00000 -0.01732 -0.01730 -0.74468 D41 0.67055 0.00010 0.00000 -0.05563 -0.05585 0.61470 D42 -2.93003 0.00025 0.00000 -0.01426 -0.01441 -2.94444 D43 -1.10477 -0.00005 0.00000 -0.02823 -0.02809 -1.13286 D44 -1.22300 0.00007 0.00000 -0.01461 -0.01493 -1.23793 D45 2.87627 -0.00011 0.00000 -0.04657 -0.04688 2.82939 D46 -0.72430 0.00004 0.00000 -0.00521 -0.00544 -0.72975 D47 1.10095 -0.00026 0.00000 -0.01918 -0.01912 1.08183 D48 0.98272 -0.00014 0.00000 -0.00555 -0.00596 0.97676 D49 -1.39623 0.00013 0.00000 -0.04996 -0.05007 -1.44630 D50 1.28638 0.00028 0.00000 -0.00859 -0.00864 1.27775 D51 3.11164 -0.00002 0.00000 -0.02256 -0.02231 3.08933 D52 2.99340 0.00010 0.00000 -0.00894 -0.00915 2.98425 D53 -0.47363 -0.00041 0.00000 -0.06992 -0.06983 -0.54346 D54 3.04162 -0.00001 0.00000 -0.03688 -0.03703 3.00459 D55 1.22942 -0.00004 0.00000 -0.02683 -0.02711 1.20232 D56 1.31989 -0.00004 0.00000 -0.01329 -0.01294 1.30695 D57 -2.66176 -0.00064 0.00000 -0.08707 -0.08694 -2.74870 D58 0.85349 -0.00024 0.00000 -0.05403 -0.05414 0.79936 D59 -0.95871 -0.00026 0.00000 -0.04398 -0.04421 -1.00292 D60 -0.86824 -0.00026 0.00000 -0.03044 -0.03004 -0.89829 D61 1.60868 -0.00068 0.00000 -0.08472 -0.08465 1.52403 D62 -1.15925 -0.00028 0.00000 -0.05168 -0.05185 -1.21110 D63 -2.97145 -0.00031 0.00000 -0.04163 -0.04193 -3.01337 D64 -2.88098 -0.00031 0.00000 -0.02809 -0.02776 -2.90874 D65 -2.18980 -0.00025 0.00000 0.01297 0.01276 -2.17704 D66 -1.64247 -0.00014 0.00000 0.00374 0.00391 -1.63856 D67 2.25367 -0.00025 0.00000 0.02216 0.02182 2.27549 D68 -1.34539 -0.00061 0.00000 -0.01882 -0.01874 -1.36414 D69 0.63790 -0.00001 0.00000 -0.00538 -0.00515 0.63275 D70 1.18523 0.00010 0.00000 -0.01461 -0.01400 1.17123 D71 -1.20182 -0.00001 0.00000 0.00381 0.00391 -1.19791 D72 1.48231 -0.00037 0.00000 -0.03717 -0.03666 1.44565 D73 -0.01090 -0.00005 0.00000 0.00534 0.00527 -0.00563 D74 -2.91493 0.00014 0.00000 0.01468 0.01455 -2.90039 D75 2.89004 -0.00004 0.00000 -0.00761 -0.00762 2.88242 D76 -0.01399 0.00016 0.00000 0.00173 0.00166 -0.01234 D77 -2.79614 0.00013 0.00000 0.01336 0.01322 -2.78293 D78 -0.04238 -0.00027 0.00000 -0.02235 -0.02248 -0.06485 D79 1.74825 -0.00026 0.00000 -0.03298 -0.03291 1.71534 D80 1.34426 -0.00010 0.00000 -0.04119 -0.04120 1.30306 D81 0.58751 0.00009 0.00000 0.02591 0.02566 0.61317 D82 -2.94191 -0.00031 0.00000 -0.00980 -0.01003 -2.95194 D83 -1.15128 -0.00030 0.00000 -0.02043 -0.02047 -1.17175 D84 -1.55527 -0.00015 0.00000 -0.02864 -0.02876 -1.58403 D85 -0.63004 -0.00007 0.00000 0.01279 0.01300 -0.61704 D86 2.98662 -0.00007 0.00000 -0.02618 -0.02618 2.96043 D87 1.20574 -0.00004 0.00000 -0.02370 -0.02369 1.18205 D88 1.63022 -0.00024 0.00000 -0.03334 -0.03332 1.59689 D89 2.75118 0.00011 0.00000 0.02172 0.02185 2.77303 D90 0.08465 0.00011 0.00000 -0.01725 -0.01734 0.06731 D91 -1.69623 0.00014 0.00000 -0.01477 -0.01484 -1.71107 D92 -1.27175 -0.00006 0.00000 -0.02442 -0.02448 -1.29623 D93 0.85300 0.00015 0.00000 -0.01601 -0.01620 0.83681 D94 -1.08737 0.00030 0.00000 -0.01188 -0.01218 -1.09955 D95 2.96869 0.00030 0.00000 -0.01995 -0.01990 2.94879 D96 1.02832 0.00044 0.00000 -0.01582 -0.01589 1.01243 D97 -0.82882 -0.00088 0.00000 -0.01690 -0.01708 -0.84590 D98 -0.42369 0.00007 0.00000 0.00060 0.00053 -0.42316 D99 1.10915 -0.00024 0.00000 -0.01538 -0.01550 1.09364 D100 -2.92702 -0.00084 0.00000 -0.02016 -0.02016 -2.94718 D101 -2.52189 0.00011 0.00000 -0.00265 -0.00254 -2.52444 D102 -0.98906 -0.00021 0.00000 -0.01863 -0.01858 -1.00763 D103 -0.00268 -0.00008 0.00000 0.00113 0.00095 -0.00173 D104 -0.99104 -0.00061 0.00000 0.00922 0.00944 -0.98160 D105 -1.81066 -0.00031 0.00000 0.01698 0.01724 -1.79343 D106 -1.83424 0.00001 0.00000 0.03350 0.03305 -1.80119 D107 2.60724 -0.00012 0.00000 0.05777 0.05817 2.66541 D108 1.78290 0.00015 0.00000 0.00379 0.00338 1.78628 D109 0.79454 -0.00037 0.00000 0.01189 0.01188 0.80642 D110 -0.02508 -0.00007 0.00000 0.01964 0.01967 -0.00541 D111 -0.04866 0.00024 0.00000 0.03616 0.03549 -0.01318 D112 -1.89037 0.00011 0.00000 0.06043 0.06060 -1.82977 D113 1.78422 -0.00002 0.00000 0.00944 0.00939 1.79361 D114 0.79585 -0.00054 0.00000 0.01754 0.01788 0.81374 D115 -0.02377 -0.00024 0.00000 0.02530 0.02568 0.00191 D116 -0.04735 0.00007 0.00000 0.04182 0.04149 -0.00586 D117 -1.88905 -0.00006 0.00000 0.06609 0.06661 -1.82244 D118 -2.72149 0.00043 0.00000 0.04545 0.04520 -2.67629 D119 2.57334 -0.00010 0.00000 0.05355 0.05369 2.62703 D120 1.75372 0.00020 0.00000 0.06131 0.06148 1.81520 D121 1.73014 0.00052 0.00000 0.07783 0.07730 1.80744 D122 -0.11157 0.00039 0.00000 0.10210 0.10242 -0.00915 Item Value Threshold Converged? Maximum Force 0.010869 0.000450 NO RMS Force 0.001076 0.000300 NO Maximum Displacement 0.134821 0.001800 NO RMS Displacement 0.028791 0.001200 NO Predicted change in Energy=-1.035786D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.982620 -0.500444 2.728641 2 6 0 2.111820 1.720737 3.273723 3 8 0 1.643850 0.795466 2.338642 4 8 0 1.849002 2.879677 3.211192 5 8 0 1.601848 -1.464500 2.131946 6 6 0 4.746983 1.511035 2.013614 7 6 0 4.620208 0.008412 1.632259 8 1 0 3.924352 2.091990 1.627995 9 1 0 5.643202 1.905765 1.546861 10 1 0 3.705234 -0.190162 1.097274 11 1 0 5.427251 -0.246426 0.953685 12 6 0 5.592406 -0.529661 3.873887 13 1 0 5.972363 -1.271030 4.550162 14 6 0 5.666740 0.821388 4.222759 15 1 0 6.097949 1.101291 5.164644 16 6 0 4.780398 -0.906094 2.835069 17 1 0 4.574105 -1.945771 2.663645 18 6 0 4.934888 1.729314 3.503681 19 1 0 4.839860 2.742659 3.846856 20 6 0 2.863925 -0.374364 3.910153 21 1 0 2.986137 -1.199527 4.567584 22 6 0 2.942512 0.956037 4.240651 23 1 0 3.129738 1.363199 5.205037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290732 0.000000 3 O 1.395080 1.396245 0.000000 4 O 3.417007 1.190011 2.268781 0.000000 5 O 1.196008 3.421909 2.269787 4.483050 0.000000 6 C 3.492709 2.928469 3.201112 3.421355 4.331245 7 C 2.901355 3.452313 3.158661 4.291477 3.395534 8 H 3.420886 2.476191 2.717845 2.726544 4.277454 9 H 4.537214 3.935345 4.225458 4.256108 5.294672 10 H 2.392704 3.305666 2.600339 4.163912 2.668092 11 H 3.883360 4.499376 4.161463 5.260487 4.183983 12 C 3.787215 4.187955 4.438923 5.106450 4.453407 13 H 4.453065 5.048143 5.281785 6.001943 4.998659 14 C 4.189556 3.787738 4.442322 4.453645 5.110786 15 H 5.043372 4.455168 5.283826 5.003217 5.999622 16 C 2.829035 3.770141 3.602732 4.802772 3.302935 17 H 2.967994 4.458511 4.025718 5.568748 3.057554 18 C 3.779999 2.832431 3.613906 3.306294 4.815730 19 H 4.464521 2.969008 4.034942 3.060731 5.579053 20 C 1.479380 2.315200 2.307972 3.479569 2.437879 21 H 2.208500 3.311563 3.278707 4.446660 2.814036 22 C 2.308442 1.486527 2.308667 2.440480 3.478939 23 H 3.304782 2.212231 3.278171 2.813434 4.446821 6 7 8 9 10 6 C 0.000000 7 C 1.555435 0.000000 8 H 1.078393 2.196708 0.000000 9 H 1.084840 2.157257 1.730811 0.000000 10 H 2.195220 1.078340 2.353273 2.889768 0.000000 11 H 2.162147 1.084769 2.860347 2.242859 1.728909 12 C 2.887871 2.501918 3.833991 3.368817 3.374353 13 H 3.959231 3.461135 4.903397 4.384083 4.269728 14 C 2.490359 2.909786 3.373892 2.887362 3.826147 15 H 3.452824 3.981941 4.267774 3.733942 4.892488 16 C 2.553119 1.519453 3.343403 3.210991 2.165287 17 H 3.521638 2.210139 4.218799 4.150242 2.508110 18 C 1.517647 2.561786 2.161229 2.088537 3.314699 19 H 2.210498 3.525449 2.486939 2.575990 4.177202 20 C 3.270703 2.901698 3.523585 4.302153 2.941771 21 H 4.119525 3.570075 4.511708 5.082086 3.684965 22 C 2.919560 3.242894 3.013365 3.930930 3.431666 23 H 3.580855 4.101426 3.736011 4.471480 4.429204 11 12 13 14 15 11 H 0.000000 12 C 2.938551 0.000000 13 H 3.779101 1.073006 0.000000 14 C 3.447380 1.397345 2.139816 0.000000 15 H 4.471952 2.140475 2.453827 1.073049 0.000000 16 C 2.095993 1.371204 2.120259 2.386521 3.345512 17 H 2.557264 2.122968 2.443224 3.358848 4.226309 18 C 3.263196 2.381670 3.342684 1.370040 2.122716 19 H 4.201201 3.357847 4.229291 2.125163 2.452232 20 C 3.915062 2.733138 3.297879 3.063221 3.769645 21 H 4.464046 2.778952 2.987132 3.374706 3.915816 22 C 4.292318 3.060025 3.773012 2.727613 3.291147 23 H 5.093472 3.379292 3.930463 2.773952 2.980017 16 17 18 19 20 16 C 0.000000 17 H 1.073719 0.000000 18 C 2.723285 3.787093 0.000000 19 H 3.786905 4.842726 1.074090 0.000000 20 C 2.260843 2.635871 2.979860 3.691093 0.000000 21 H 2.511390 2.589112 3.675272 4.415493 1.062095 22 C 2.970019 3.683685 2.260673 2.635721 1.373089 23 H 3.673025 4.415219 2.507433 2.583039 2.183234 21 22 23 21 H 0.000000 22 C 2.180653 0.000000 23 H 2.644718 1.063427 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.447730 1.132905 -0.207089 2 6 0 -1.425529 -1.157714 -0.201953 3 8 0 -1.960132 -0.015420 0.397099 4 8 0 -1.796362 -2.254799 0.071935 5 8 0 -1.836556 2.228070 0.075512 6 6 0 0.969137 -0.776253 1.439996 7 6 0 0.913345 0.778180 1.441351 8 1 0 0.045477 -1.209604 1.789270 9 1 0 1.736025 -1.089496 2.140453 10 1 0 -0.057224 1.140913 1.740078 11 1 0 1.614492 1.149701 2.181006 12 6 0 2.291260 0.720357 -0.646136 13 1 0 2.843154 1.260572 -1.391067 14 6 0 2.303492 -0.676862 -0.660363 15 1 0 2.860102 -1.193040 -1.418768 16 6 0 1.353016 1.370988 0.113193 17 1 0 1.213484 2.429980 0.003926 18 6 0 1.384198 -1.352079 0.098578 19 1 0 1.258988 -2.412484 -0.017755 20 6 0 -0.395423 0.687874 -1.146857 21 1 0 -0.092367 1.325845 -1.940075 22 6 0 -0.380274 -0.685131 -1.147401 23 1 0 -0.070686 -1.318783 -1.943339 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2009995 0.9018261 0.6871631 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 824.2850015083 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) = -605.603394783 A.U. after 14 cycles Convg = 0.3751D-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 -0.002563671 -0.006742414 -0.005154217 2 6 0.001439744 -0.004594059 0.001856849 3 8 -0.000620290 0.000454419 -0.000191715 4 8 0.000064189 0.001320691 -0.000594555 5 8 0.002364809 0.007015736 0.004649032 6 6 0.001216473 0.001606248 -0.000983460 7 6 0.000443341 -0.001035334 0.000624325 8 1 -0.001181821 0.000168367 0.000310096 9 1 -0.000207654 0.000596049 -0.000321722 10 1 0.000035039 -0.000607375 0.000201285 11 1 0.000136843 0.000287842 0.000074365 12 6 -0.000652466 -0.000807425 -0.000221073 13 1 0.000204371 0.000112636 0.000210048 14 6 -0.000565786 -0.000191081 0.000196068 15 1 0.000138190 -0.000189215 0.000037835 16 6 -0.000104375 -0.000113455 -0.000401192 17 1 0.000047545 -0.000258022 0.000120782 18 6 -0.000434751 -0.000067225 0.000518867 19 1 0.000238683 -0.000228252 0.000184709 20 6 0.000413176 0.001378730 -0.000597626 21 1 0.000211315 -0.000674365 0.000705383 22 6 -0.000894936 0.002990791 -0.001343248 23 1 0.000272031 -0.000423288 0.000119163 ------------------------------------------------------------------- Cartesian Forces: Max 0.007015736 RMS 0.001750365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008727421 RMS 0.000660423 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04514 0.00014 0.00089 0.00224 0.00557 Eigenvalues --- 0.00866 0.01066 0.01291 0.01423 0.01478 Eigenvalues --- 0.01630 0.01746 0.01787 0.02065 0.02350 Eigenvalues --- 0.02455 0.02912 0.03104 0.03228 0.03395 Eigenvalues --- 0.03602 0.04076 0.04107 0.04274 0.04561 Eigenvalues --- 0.05422 0.06209 0.06439 0.06860 0.07132 Eigenvalues --- 0.07179 0.08586 0.09166 0.10451 0.13051 Eigenvalues --- 0.13931 0.14160 0.14895 0.16544 0.17357 Eigenvalues --- 0.18817 0.19538 0.21159 0.22757 0.23852 Eigenvalues --- 0.25084 0.29509 0.29731 0.30564 0.31358 Eigenvalues --- 0.31564 0.32716 0.39948 0.40170 0.40229 Eigenvalues --- 0.40489 0.40862 0.42644 0.46910 0.50979 Eigenvalues --- 0.57227 0.64500 0.74434 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R29 R24 1 -0.43205 -0.39674 -0.28613 -0.27155 -0.26792 R28 D107 D77 D89 D22 1 -0.21386 -0.13377 0.12384 -0.12227 0.12149 RFO step: Lambda0=2.075151975D-07 Lambda=-4.11428500D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01218083 RMS(Int)= 0.00019846 Iteration 2 RMS(Cart)= 0.00017462 RMS(Int)= 0.00010407 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63632 -0.00040 0.00000 0.00293 0.00285 2.63917 R2 2.26013 -0.00873 0.00000 -0.01159 -0.01159 2.24854 R3 2.79562 0.00046 0.00000 0.00619 0.00617 2.80179 R4 2.63852 -0.00017 0.00000 -0.00120 -0.00123 2.63729 R5 2.24880 0.00150 0.00000 0.00114 0.00086 2.24966 R6 4.67932 0.00012 0.00000 -0.08283 -0.08272 4.59661 R7 2.80913 -0.00209 0.00000 -0.01108 -0.01113 2.79800 R8 5.15242 -0.00036 0.00000 -0.10222 -0.10214 5.05028 R9 2.93935 0.00129 0.00000 0.00533 0.00544 2.94479 R10 2.03787 0.00041 0.00000 0.00035 0.00056 2.03843 R11 2.05005 0.00018 0.00000 -0.00007 -0.00007 2.04998 R12 2.86794 0.00044 0.00000 0.00275 0.00275 2.87069 R13 2.03777 -0.00002 0.00000 0.00131 0.00131 2.03908 R14 2.04992 -0.00001 0.00000 -0.00010 -0.00010 2.04982 R15 2.87135 -0.00033 0.00000 -0.00515 -0.00504 2.86631 R16 5.69443 0.00006 0.00000 -0.07506 -0.07523 5.61921 R17 2.02769 0.00013 0.00000 0.00039 0.00039 2.02808 R18 2.64060 0.00032 0.00000 0.00406 0.00396 2.64456 R19 2.59120 -0.00040 0.00000 -0.00184 -0.00190 2.58930 R20 2.02777 0.00004 0.00000 0.00034 0.00034 2.02810 R21 2.58900 0.00040 0.00000 -0.00012 -0.00015 2.58885 R22 2.02903 0.00003 0.00000 0.00092 0.00096 2.02999 R23 4.27237 -0.00005 0.00000 0.00653 0.00646 4.27883 R24 4.74584 0.00002 0.00000 0.00113 0.00114 4.74698 R25 4.98108 0.00024 0.00000 0.00940 0.00938 4.99045 R26 2.02974 -0.00005 0.00000 0.00027 0.00023 2.02997 R27 4.27205 -0.00027 0.00000 0.00454 0.00457 4.27662 R28 4.73836 -0.00019 0.00000 -0.00745 -0.00747 4.73089 R29 4.98079 -0.00024 0.00000 0.00387 0.00398 4.98477 R30 2.00707 0.00094 0.00000 0.00223 0.00227 2.00934 R31 2.59476 0.00007 0.00000 -0.00265 -0.00259 2.59217 R32 2.00959 0.00001 0.00000 0.00042 0.00047 2.01006 A1 2.13174 0.00008 0.00000 0.00129 0.00128 2.13302 A2 1.86373 -0.00017 0.00000 -0.00270 -0.00273 1.86100 A3 2.28738 0.00011 0.00000 0.00164 0.00164 2.28901 A4 2.13669 -0.00077 0.00000 -0.00258 -0.00277 2.13392 A5 1.47021 0.00009 0.00000 0.00621 0.00628 1.47650 A6 1.85669 0.00101 0.00000 0.00699 0.00704 1.86373 A7 2.28973 -0.00024 0.00000 -0.00453 -0.00443 2.28531 A8 1.92513 -0.00052 0.00000 -0.00317 -0.00318 1.92195 A9 1.95044 0.00038 0.00000 0.00417 0.00435 1.95479 A10 1.88952 0.00020 0.00000 0.00476 0.00483 1.89435 A11 1.97116 -0.00058 0.00000 -0.00685 -0.00715 1.96401 A12 1.85493 -0.00010 0.00000 -0.00053 -0.00067 1.85426 A13 1.94771 -0.00014 0.00000 -0.00886 -0.00886 1.93885 A14 1.84192 0.00028 0.00000 0.00847 0.00863 1.85055 A15 1.94839 0.00021 0.00000 0.00067 0.00073 1.94912 A16 1.89619 -0.00020 0.00000 -0.00436 -0.00428 1.89191 A17 1.95925 0.00036 0.00000 0.00769 0.00749 1.96673 A18 1.85215 0.00011 0.00000 0.00375 0.00371 1.85586 A19 1.95126 -0.00063 0.00000 -0.00846 -0.00841 1.94285 A20 1.84976 0.00015 0.00000 0.00053 0.00061 1.85037 A21 1.81311 -0.00040 0.00000 0.03358 0.03361 1.84672 A22 2.12779 -0.00010 0.00000 0.03425 0.03413 2.16192 A23 0.87298 -0.00016 0.00000 0.01188 0.01206 0.88504 A24 1.30304 0.00007 0.00000 0.02822 0.02817 1.33121 A25 2.08500 -0.00026 0.00000 -0.00260 -0.00256 2.08244 A26 2.09151 0.00030 0.00000 0.00455 0.00458 2.09609 A27 2.07840 -0.00002 0.00000 -0.00243 -0.00249 2.07591 A28 2.08602 -0.00032 0.00000 -0.00338 -0.00335 2.08267 A29 2.07292 0.00021 0.00000 0.00300 0.00297 2.07589 A30 2.09729 0.00013 0.00000 -0.00049 -0.00048 2.09681 A31 2.09084 0.00013 0.00000 -0.00359 -0.00358 2.08727 A32 2.02211 -0.00005 0.00000 -0.00015 -0.00008 2.02202 A33 1.71682 -0.00009 0.00000 0.00760 0.00749 1.72431 A34 2.14254 0.00012 0.00000 0.00934 0.00920 2.15175 A35 2.09503 -0.00004 0.00000 0.00235 0.00228 2.09731 A36 1.64804 -0.00015 0.00000 -0.00568 -0.00562 1.64242 A37 1.50327 -0.00026 0.00000 -0.00920 -0.00915 1.49412 A38 1.43007 0.00003 0.00000 0.00496 0.00497 1.43504 A39 2.07847 0.00004 0.00000 0.00720 0.00726 2.08573 A40 2.02465 0.00000 0.00000 -0.00103 -0.00101 2.02365 A41 1.73327 0.00009 0.00000 -0.00846 -0.00856 1.72470 A42 2.16043 0.00012 0.00000 -0.00776 -0.00787 2.15256 A43 2.09993 0.00001 0.00000 -0.00265 -0.00276 2.09718 A44 1.64387 -0.00022 0.00000 0.00027 0.00029 1.64416 A45 1.50242 -0.00025 0.00000 -0.00172 -0.00167 1.50075 A46 1.42758 0.00003 0.00000 -0.00030 -0.00030 1.42728 A47 1.67615 0.00016 0.00000 -0.00059 -0.00062 1.67553 A48 1.52880 0.00013 0.00000 -0.00441 -0.00442 1.52438 A49 2.09059 0.00003 0.00000 0.00066 0.00060 2.09119 A50 1.88484 -0.00004 0.00000 0.00093 0.00095 1.88579 A51 1.86902 0.00020 0.00000 0.00401 0.00396 1.87297 A52 1.32317 -0.00014 0.00000 0.00099 0.00102 1.32418 A53 2.28408 0.00017 0.00000 0.00333 0.00327 2.28735 A54 2.21079 -0.00005 0.00000 -0.00155 -0.00151 2.20929 A55 1.67547 0.00020 0.00000 0.00434 0.00435 1.67982 A56 1.52717 0.00033 0.00000 0.00741 0.00750 1.53467 A57 1.88586 -0.00026 0.00000 -0.00060 -0.00070 1.88516 A58 2.08438 0.00046 0.00000 0.01069 0.01071 2.09509 A59 0.79715 0.00012 0.00000 0.00948 0.00943 0.80657 A60 0.90254 0.00011 0.00000 0.00870 0.00872 0.91126 A61 1.74692 0.00008 0.00000 0.00038 0.00034 1.74725 A62 2.19515 0.00015 0.00000 0.00271 0.00268 2.19783 A63 1.87905 -0.00001 0.00000 -0.00313 -0.00319 1.87586 A64 2.29430 0.00000 0.00000 -0.00347 -0.00357 2.29073 A65 1.31731 0.00005 0.00000 -0.00550 -0.00557 1.31174 A66 2.21346 -0.00026 0.00000 -0.00643 -0.00637 2.20709 D1 3.04450 -0.00018 0.00000 0.00133 0.00134 3.04583 D2 -0.12244 0.00012 0.00000 0.00977 0.00974 -0.11270 D3 -1.84850 -0.00027 0.00000 -0.00768 -0.00763 -1.85613 D4 -2.23713 -0.00023 0.00000 -0.00543 -0.00537 -2.24250 D5 2.78698 -0.00014 0.00000 -0.00373 -0.00370 2.78328 D6 0.07453 0.00000 0.00000 -0.00338 -0.00339 0.07114 D7 1.26463 0.00007 0.00000 0.00177 0.00179 1.26642 D8 0.87600 0.00010 0.00000 0.00403 0.00406 0.88006 D9 -0.38308 0.00019 0.00000 0.00573 0.00573 -0.37735 D10 -3.09552 0.00033 0.00000 0.00608 0.00604 -3.08948 D11 -3.03229 -0.00003 0.00000 -0.02035 -0.02038 -3.05267 D12 1.76727 0.00043 0.00000 -0.00828 -0.00837 1.75890 D13 0.12090 -0.00005 0.00000 -0.01109 -0.01112 0.10978 D14 -1.73957 -0.00056 0.00000 -0.01155 -0.01150 -1.75108 D15 1.86236 0.00005 0.00000 0.00692 0.00687 1.86923 D16 2.25082 0.00011 0.00000 0.00787 0.00782 2.25864 D17 -0.07146 0.00005 0.00000 0.00876 0.00879 -0.06267 D18 -2.77974 0.00026 0.00000 0.00345 0.00341 -2.77632 D19 -1.26623 0.00004 0.00000 0.01727 0.01722 -1.24902 D20 -0.87777 0.00010 0.00000 0.01821 0.01816 -0.85961 D21 3.08313 0.00004 0.00000 0.01910 0.01913 3.10226 D22 0.37486 0.00025 0.00000 0.01380 0.01376 0.38861 D23 -0.05431 0.00006 0.00000 0.04627 0.04628 -0.00804 D24 1.98220 0.00018 0.00000 0.04855 0.04860 2.03080 D25 -2.26110 0.00045 0.00000 0.05096 0.05103 -2.21007 D26 -2.09129 -0.00016 0.00000 0.04161 0.04160 -2.04969 D27 -0.05478 -0.00003 0.00000 0.04389 0.04392 -0.01086 D28 1.98511 0.00024 0.00000 0.04631 0.04635 2.03146 D29 2.15894 -0.00030 0.00000 0.03211 0.03207 2.19101 D30 -2.08774 -0.00017 0.00000 0.03440 0.03439 -2.05335 D31 -0.04785 0.00010 0.00000 0.03681 0.03682 -0.01103 D32 1.42559 -0.00057 0.00000 -0.00081 -0.00109 1.42449 D33 1.77970 -0.00039 0.00000 0.01864 0.01907 1.79877 D34 1.48124 -0.00040 0.00000 -0.00283 -0.00303 1.47820 D35 -2.79979 -0.00018 0.00000 0.00688 0.00670 -2.79309 D36 -2.44568 0.00000 0.00000 0.02633 0.02687 -2.41881 D37 -2.74414 -0.00001 0.00000 0.00485 0.00476 -2.73938 D38 -0.80033 0.00002 0.00000 0.01219 0.01211 -0.78821 D39 -0.44621 0.00020 0.00000 0.03164 0.03228 -0.41394 D40 -0.74468 0.00019 0.00000 0.01016 0.01017 -0.73450 D41 0.61470 -0.00030 0.00000 -0.03113 -0.03110 0.58360 D42 -2.94444 -0.00018 0.00000 -0.02316 -0.02310 -2.96754 D43 -1.13286 -0.00011 0.00000 -0.02833 -0.02822 -1.16108 D44 -1.23793 -0.00007 0.00000 -0.02886 -0.02880 -1.26674 D45 2.82939 -0.00038 0.00000 -0.03836 -0.03816 2.79123 D46 -0.72975 -0.00026 0.00000 -0.03038 -0.03016 -0.75991 D47 1.08183 -0.00019 0.00000 -0.03555 -0.03528 1.04655 D48 0.97676 -0.00015 0.00000 -0.03608 -0.03587 0.94089 D49 -1.44630 -0.00041 0.00000 -0.03853 -0.03847 -1.48477 D50 1.27775 -0.00029 0.00000 -0.03055 -0.03047 1.24727 D51 3.08933 -0.00022 0.00000 -0.03573 -0.03559 3.05373 D52 2.98425 -0.00018 0.00000 -0.03625 -0.03618 2.94807 D53 -0.54346 -0.00002 0.00000 -0.02499 -0.02503 -0.56850 D54 3.00459 -0.00010 0.00000 -0.02202 -0.02208 2.98251 D55 1.20232 -0.00022 0.00000 -0.02798 -0.02803 1.17429 D56 1.30695 -0.00018 0.00000 -0.03378 -0.03390 1.27305 D57 -2.74870 -0.00008 0.00000 -0.02524 -0.02520 -2.77390 D58 0.79936 -0.00016 0.00000 -0.02227 -0.02225 0.77711 D59 -1.00292 -0.00028 0.00000 -0.02822 -0.02819 -1.03111 D60 -0.89829 -0.00024 0.00000 -0.03403 -0.03407 -0.93235 D61 1.52403 0.00002 0.00000 -0.02573 -0.02572 1.49831 D62 -1.21110 -0.00006 0.00000 -0.02276 -0.02277 -1.23387 D63 -3.01337 -0.00018 0.00000 -0.02872 -0.02872 -3.04209 D64 -2.90874 -0.00014 0.00000 -0.03452 -0.03459 -2.94333 D65 -2.17704 0.00004 0.00000 0.00089 0.00080 -2.17624 D66 -1.63856 0.00000 0.00000 -0.00365 -0.00373 -1.64229 D67 2.27549 0.00014 0.00000 0.00636 0.00622 2.28171 D68 -1.36414 0.00001 0.00000 -0.00183 -0.00196 -1.36610 D69 0.63275 -0.00004 0.00000 -0.01238 -0.01225 0.62050 D70 1.17123 -0.00008 0.00000 -0.01692 -0.01678 1.15445 D71 -1.19791 0.00007 0.00000 -0.00691 -0.00682 -1.20473 D72 1.44565 -0.00006 0.00000 -0.01510 -0.01501 1.43064 D73 -0.00563 -0.00001 0.00000 0.00397 0.00398 -0.00166 D74 -2.90039 -0.00008 0.00000 0.00793 0.00788 -2.89251 D75 2.88242 0.00012 0.00000 0.00252 0.00257 2.88499 D76 -0.01234 0.00004 0.00000 0.00648 0.00648 -0.00586 D77 -2.78293 -0.00005 0.00000 -0.00199 -0.00206 -2.78498 D78 -0.06485 0.00003 0.00000 -0.00575 -0.00577 -0.07062 D79 1.71534 0.00012 0.00000 -0.00673 -0.00672 1.70862 D80 1.30306 -0.00008 0.00000 -0.00595 -0.00594 1.29712 D81 0.61317 -0.00009 0.00000 0.00052 0.00042 0.61359 D82 -2.95194 -0.00001 0.00000 -0.00324 -0.00329 -2.95523 D83 -1.17175 0.00008 0.00000 -0.00422 -0.00424 -1.17599 D84 -1.58403 -0.00012 0.00000 -0.00344 -0.00346 -1.58749 D85 -0.61704 0.00004 0.00000 0.00622 0.00636 -0.61068 D86 2.96043 -0.00008 0.00000 -0.00264 -0.00255 2.95788 D87 1.18205 0.00003 0.00000 -0.00199 -0.00197 1.18009 D88 1.59689 0.00004 0.00000 -0.00174 -0.00171 1.59518 D89 2.77303 0.00003 0.00000 0.01062 0.01070 2.78373 D90 0.06731 -0.00009 0.00000 0.00176 0.00180 0.06911 D91 -1.71107 0.00001 0.00000 0.00241 0.00238 -1.70869 D92 -1.29623 0.00002 0.00000 0.00266 0.00263 -1.29360 D93 0.83681 0.00002 0.00000 0.01301 0.01308 0.84989 D94 -1.09955 -0.00003 0.00000 0.01131 0.01138 -1.08817 D95 2.94879 0.00011 0.00000 0.00945 0.00950 2.95829 D96 1.01243 0.00005 0.00000 0.00775 0.00779 1.02022 D97 -0.84590 0.00037 0.00000 0.01201 0.01215 -0.83376 D98 -0.42316 -0.00002 0.00000 0.00509 0.00522 -0.41794 D99 1.09364 0.00016 0.00000 0.01228 0.01229 1.10593 D100 -2.94718 0.00036 0.00000 0.00607 0.00615 -2.94103 D101 -2.52444 -0.00002 0.00000 -0.00085 -0.00078 -2.52521 D102 -1.00763 0.00015 0.00000 0.00634 0.00629 -1.00134 D103 -0.00173 -0.00004 0.00000 -0.00346 -0.00346 -0.00519 D104 -0.98160 -0.00001 0.00000 0.00341 0.00338 -0.97822 D105 -1.79343 -0.00015 0.00000 -0.00683 -0.00678 -1.80021 D106 -1.80119 -0.00025 0.00000 -0.01167 -0.01162 -1.81282 D107 2.66541 -0.00005 0.00000 0.00799 0.00796 2.67337 D108 1.78628 0.00020 0.00000 -0.00216 -0.00220 1.78409 D109 0.80642 0.00023 0.00000 0.00471 0.00464 0.81106 D110 -0.00541 0.00008 0.00000 -0.00553 -0.00552 -0.01093 D111 -0.01318 -0.00002 0.00000 -0.01037 -0.01036 -0.02354 D112 -1.82977 0.00019 0.00000 0.00929 0.00922 -1.82054 D113 1.79361 0.00020 0.00000 -0.00709 -0.00712 1.78649 D114 0.81374 0.00023 0.00000 -0.00021 -0.00028 0.81346 D115 0.00191 0.00008 0.00000 -0.01045 -0.01044 -0.00853 D116 -0.00586 -0.00002 0.00000 -0.01529 -0.01528 -0.02114 D117 -1.82244 0.00019 0.00000 0.00437 0.00430 -1.81814 D118 -2.67629 0.00009 0.00000 -0.00385 -0.00386 -2.68015 D119 2.62703 0.00012 0.00000 0.00302 0.00298 2.63001 D120 1.81520 -0.00003 0.00000 -0.00721 -0.00718 1.80802 D121 1.80744 -0.00013 0.00000 -0.01205 -0.01202 1.79541 D122 -0.00915 0.00008 0.00000 0.00761 0.00756 -0.00159 Item Value Threshold Converged? Maximum Force 0.008727 0.000450 NO RMS Force 0.000660 0.000300 NO Maximum Displacement 0.064193 0.001800 NO RMS Displacement 0.012170 0.001200 NO Predicted change in Energy=-2.220076D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.977713 -0.500524 2.730179 2 6 0 2.113440 1.719233 3.271746 3 8 0 1.633059 0.795988 2.341943 4 8 0 1.865834 2.881426 3.199541 5 8 0 1.594036 -1.461620 2.142904 6 6 0 4.736658 1.515010 2.012024 7 6 0 4.636307 0.007116 1.631853 8 1 0 3.891372 2.079808 1.651374 9 1 0 5.611462 1.935389 1.527466 10 1 0 3.733179 -0.205809 1.081090 11 1 0 5.461221 -0.234812 0.970343 12 6 0 5.587649 -0.538386 3.874181 13 1 0 5.959278 -1.278343 4.556927 14 6 0 5.667318 0.815130 4.220713 15 1 0 6.097342 1.091755 5.164309 16 6 0 4.779402 -0.909494 2.831846 17 1 0 4.567798 -1.947890 2.656007 18 6 0 4.940065 1.727237 3.502415 19 1 0 4.850727 2.739911 3.849463 20 6 0 2.864046 -0.368215 3.911341 21 1 0 2.990288 -1.191372 4.572456 22 6 0 2.941327 0.961844 4.237800 23 1 0 3.137867 1.365607 5.202038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288894 0.000000 3 O 1.396587 1.395593 0.000000 4 O 3.416197 1.190468 2.266872 0.000000 5 O 1.189877 3.414951 2.266701 4.477991 0.000000 6 C 3.491404 2.917170 3.202837 3.393953 4.330535 7 C 2.920982 3.462001 3.185285 4.288919 3.416690 8 H 3.388809 2.432419 2.687947 2.672492 4.249832 9 H 4.536995 3.914767 4.217736 4.209579 5.296994 10 H 2.426522 3.335912 2.646478 4.183996 2.698229 11 H 3.911834 4.508035 4.195075 5.254243 4.223159 12 C 3.787058 4.186873 4.446019 5.099232 4.449565 13 H 4.449143 5.042581 5.284427 5.991866 4.991637 14 C 4.191160 3.787874 4.450324 4.445633 5.108083 15 H 5.042983 4.454997 5.289900 4.996889 5.994029 16 C 2.833205 3.769757 3.612221 4.795326 3.305456 17 H 2.967980 4.455423 4.029912 5.560425 3.056630 18 C 3.786131 2.836032 3.626321 3.297693 4.817986 19 H 4.472965 2.977966 4.050288 3.058106 5.583121 20 C 1.482645 2.308664 2.309482 3.473219 2.436356 21 H 2.212818 3.306408 3.281289 4.442632 2.815187 22 C 2.310842 1.480640 2.309404 2.432995 3.475192 23 H 3.307338 2.213714 3.281624 2.815275 4.442401 6 7 8 9 10 6 C 0.000000 7 C 1.558315 0.000000 8 H 1.078691 2.202581 0.000000 9 H 1.084803 2.163345 1.730584 0.000000 10 H 2.198824 1.079036 2.360994 2.883042 0.000000 11 H 2.161473 1.084715 2.878488 2.245603 1.731830 12 C 2.899698 2.496129 3.830557 3.409868 3.369129 13 H 3.971669 3.458138 4.898536 4.430202 4.264657 14 C 2.496851 2.901390 3.369703 2.917478 3.826283 15 H 3.459408 3.973576 4.264184 3.764893 4.893426 16 C 2.559718 1.516784 3.334373 3.238378 2.157523 17 H 3.526316 2.208083 4.205852 4.176445 2.492348 18 C 1.519105 2.559314 2.156482 2.096313 3.325065 19 H 2.211238 3.525895 2.487507 2.572478 4.194051 20 C 3.265060 2.911674 3.486498 4.305548 2.965146 21 H 4.114624 3.576716 4.477198 5.091086 3.703088 22 C 2.912609 3.251988 2.973556 3.927255 3.457638 23 H 3.571364 4.103296 3.699333 4.466072 4.450388 11 12 13 14 15 11 H 0.000000 12 C 2.922399 0.000000 13 H 3.768369 1.073213 0.000000 14 C 3.421952 1.399442 2.140306 0.000000 15 H 4.444522 2.140462 2.450580 1.073227 0.000000 16 C 2.094103 1.370200 2.122278 2.385723 3.344002 17 H 2.564040 2.123852 2.449084 3.360287 4.227355 18 C 3.245401 2.385503 3.344294 1.369959 2.122503 19 H 4.184616 3.360193 4.227974 2.123542 2.449344 20 C 3.925886 2.729167 3.290224 3.058488 3.762399 21 H 4.471659 2.767718 2.970304 3.363966 3.900865 22 C 4.296292 3.063647 3.772044 2.729990 3.291767 23 H 5.085917 3.374881 3.920076 2.768419 2.972358 16 17 18 19 20 16 C 0.000000 17 H 1.074226 0.000000 18 C 2.725404 3.789663 0.000000 19 H 3.789299 4.845602 1.074212 0.000000 20 C 2.264261 2.640834 2.977917 3.689333 0.000000 21 H 2.511993 2.594925 3.669455 4.408962 1.063296 22 C 2.976093 3.689719 2.263089 2.637829 1.371716 23 H 3.672673 4.416586 2.503479 2.579159 2.178765 21 22 23 21 H 0.000000 22 C 2.179617 0.000000 23 H 2.637479 1.063676 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.451358 1.135190 -0.202060 2 6 0 -1.425053 -1.153548 -0.206891 3 8 0 -1.969926 -0.017157 0.392617 4 8 0 -1.783603 -2.253656 0.073142 5 8 0 -1.840706 2.223968 0.078615 6 6 0 0.958573 -0.789033 1.434857 7 6 0 0.930649 0.768973 1.448414 8 1 0 0.018096 -1.212818 1.750268 9 1 0 1.699269 -1.126962 2.151774 10 1 0 -0.029208 1.147662 1.763988 11 1 0 1.651706 1.117962 2.179776 12 6 0 2.287790 0.731051 -0.646195 13 1 0 2.832532 1.272957 -1.395448 14 6 0 2.303517 -0.668172 -0.665329 15 1 0 2.858753 -1.177242 -1.429774 16 6 0 1.353075 1.373178 0.122849 17 1 0 1.208277 2.432979 0.023761 18 6 0 1.388327 -1.351810 0.090880 19 1 0 1.268498 -2.411896 -0.034781 20 6 0 -0.395547 0.688938 -1.142463 21 1 0 -0.087973 1.328571 -1.934212 22 6 0 -0.383431 -0.682713 -1.147973 23 1 0 -0.065321 -1.308781 -1.946880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2016225 0.9013098 0.6871253 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 824.3021360142 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) = -605.603559513 A.U. after 13 cycles Convg = 0.5408D-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 0.000691655 0.002019850 0.001451423 2 6 0.000289195 -0.000535621 -0.000030110 3 8 0.000617752 -0.000309681 0.000597296 4 8 -0.000744675 0.001497088 -0.000264573 5 8 -0.000627939 -0.001785512 -0.001052285 6 6 -0.000161681 0.000472093 0.001083363 7 6 -0.000863228 0.000585325 -0.000958872 8 1 -0.000415461 -0.000372999 -0.000610049 9 1 0.000007029 0.000004967 0.000149963 10 1 0.000135069 0.000174940 -0.000288971 11 1 -0.000149518 -0.000232212 -0.000095534 12 6 -0.000962218 0.000496172 0.000304092 13 1 0.000102790 -0.000000781 -0.000123982 14 6 -0.000526154 -0.000413203 -0.000455713 15 1 0.000108535 0.000027293 -0.000119216 16 6 0.001655260 -0.000638762 0.000765478 17 1 0.000025949 0.000105369 0.000368741 18 6 0.001658732 0.000015654 -0.000027145 19 1 0.000007060 -0.000250972 0.000111899 20 6 -0.000666065 -0.000406047 -0.000681657 21 1 0.000007278 -0.000107569 -0.000184194 22 6 0.000123342 -0.000639481 0.000557910 23 1 -0.000312707 0.000294088 -0.000497862 ------------------------------------------------------------------- Cartesian Forces: Max 0.002019850 RMS 0.000667554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002164052 RMS 0.000243818 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04546 -0.00257 0.00092 0.00126 0.00545 Eigenvalues --- 0.00892 0.01094 0.01241 0.01425 0.01477 Eigenvalues --- 0.01634 0.01782 0.01798 0.02062 0.02397 Eigenvalues --- 0.02450 0.02934 0.03105 0.03229 0.03392 Eigenvalues --- 0.03614 0.04075 0.04158 0.04291 0.04533 Eigenvalues --- 0.05423 0.06212 0.06458 0.06848 0.07138 Eigenvalues --- 0.07225 0.08624 0.09203 0.10492 0.13139 Eigenvalues --- 0.13926 0.14171 0.14916 0.16588 0.17457 Eigenvalues --- 0.18866 0.19564 0.21215 0.22801 0.24150 Eigenvalues --- 0.25158 0.29564 0.29723 0.30574 0.31412 Eigenvalues --- 0.31588 0.32753 0.39948 0.40169 0.40230 Eigenvalues --- 0.40490 0.40863 0.42662 0.46904 0.50984 Eigenvalues --- 0.57257 0.65053 0.74386 Eigenvectors required to have negative eigenvalues: R23 R27 R29 R25 R24 1 -0.42368 -0.40197 -0.27668 -0.27609 -0.25768 R28 D107 D22 D89 D77 1 -0.21431 -0.13825 0.12713 -0.12540 0.12457 RFO step: Lambda0=3.277864257D-06 Lambda=-2.59960536D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.621 Iteration 1 RMS(Cart)= 0.02378498 RMS(Int)= 0.00047674 Iteration 2 RMS(Cart)= 0.00046521 RMS(Int)= 0.00019492 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00019492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63917 -0.00023 0.00000 -0.01277 -0.01274 2.62643 R2 2.24854 0.00216 0.00000 0.00470 0.00470 2.25324 R3 2.80179 -0.00069 0.00000 -0.00234 -0.00228 2.79951 R4 2.63729 -0.00025 0.00000 0.00366 0.00361 2.64090 R5 2.24966 0.00137 0.00000 0.00578 0.00618 2.25584 R6 4.59661 -0.00012 0.00000 0.00037 0.00083 4.59743 R7 2.79800 0.00021 0.00000 -0.00576 -0.00564 2.79236 R8 5.05028 0.00026 0.00000 0.10562 0.10514 5.15542 R9 2.94479 0.00014 0.00000 0.01288 0.01256 2.95735 R10 2.03843 0.00021 0.00000 0.00286 0.00284 2.04127 R11 2.04998 -0.00006 0.00000 0.00020 0.00020 2.05018 R12 2.87069 -0.00018 0.00000 -0.01039 -0.01029 2.86040 R13 2.03908 0.00000 0.00000 0.00047 0.00047 2.03955 R14 2.04982 0.00000 0.00000 0.00004 0.00004 2.04985 R15 2.86631 0.00101 0.00000 0.01621 0.01598 2.88229 R16 5.61921 0.00014 0.00000 -0.03423 -0.03459 5.58462 R17 2.02808 -0.00004 0.00000 0.00013 0.00013 2.02821 R18 2.64456 -0.00037 0.00000 -0.00713 -0.00663 2.63793 R19 2.58930 -0.00045 0.00000 0.00069 0.00091 2.59021 R20 2.02810 -0.00005 0.00000 -0.00018 -0.00018 2.02793 R21 2.58885 -0.00040 0.00000 -0.00380 -0.00354 2.58531 R22 2.02999 -0.00012 0.00000 -0.00308 -0.00316 2.02684 R23 4.27883 0.00006 0.00000 -0.11346 -0.11370 4.16514 R24 4.74698 0.00003 0.00000 -0.09681 -0.09659 4.65039 R25 4.99045 -0.00008 0.00000 -0.13194 -0.13195 4.85850 R26 2.02997 -0.00015 0.00000 -0.00130 -0.00144 2.02853 R27 4.27662 0.00024 0.00000 0.08613 0.08604 4.36266 R28 4.73089 0.00004 0.00000 0.06655 0.06688 4.79777 R29 4.98477 0.00010 0.00000 0.09772 0.09781 5.08259 R30 2.00934 -0.00006 0.00000 0.00107 0.00086 2.01020 R31 2.59217 0.00022 0.00000 0.00632 0.00616 2.59832 R32 2.01006 -0.00037 0.00000 -0.00286 -0.00308 2.00698 A1 2.13302 0.00011 0.00000 0.00510 0.00505 2.13807 A2 1.86100 -0.00007 0.00000 0.00088 0.00097 1.86197 A3 2.28901 -0.00004 0.00000 -0.00599 -0.00604 2.28297 A4 2.13392 -0.00010 0.00000 -0.00600 -0.00566 2.12825 A5 1.47650 0.00003 0.00000 -0.03627 -0.03617 1.44033 A6 1.86373 -0.00052 0.00000 -0.00656 -0.00683 1.85690 A7 2.28531 0.00063 0.00000 0.01285 0.01269 2.29800 A8 1.92195 0.00049 0.00000 0.00488 0.00486 1.92681 A9 1.95479 -0.00026 0.00000 -0.00960 -0.00954 1.94525 A10 1.89435 -0.00010 0.00000 -0.00361 -0.00363 1.89072 A11 1.96401 0.00020 0.00000 0.00368 0.00324 1.96725 A12 1.85426 0.00006 0.00000 -0.00541 -0.00561 1.84865 A13 1.93885 0.00023 0.00000 0.01177 0.01210 1.95094 A14 1.85055 -0.00014 0.00000 0.00288 0.00305 1.85360 A15 1.94912 0.00009 0.00000 0.00077 0.00102 1.95014 A16 1.89191 0.00011 0.00000 0.00549 0.00545 1.89736 A17 1.96673 -0.00036 0.00000 -0.00536 -0.00583 1.96090 A18 1.85586 -0.00017 0.00000 -0.00170 -0.00174 1.85412 A19 1.94285 0.00037 0.00000 0.01123 0.01139 1.95424 A20 1.85037 -0.00005 0.00000 -0.01101 -0.01085 1.83952 A21 1.84672 -0.00008 0.00000 0.02480 0.02473 1.87145 A22 2.16192 0.00027 0.00000 0.01398 0.01382 2.17574 A23 0.88504 0.00040 0.00000 -0.00066 -0.00091 0.88413 A24 1.33121 -0.00011 0.00000 0.02017 0.02028 1.35148 A25 2.08244 -0.00002 0.00000 -0.00172 -0.00170 2.08073 A26 2.09609 -0.00009 0.00000 0.00064 0.00070 2.09679 A27 2.07591 0.00015 0.00000 0.00178 0.00172 2.07762 A28 2.08267 -0.00010 0.00000 -0.00154 -0.00150 2.08117 A29 2.07589 0.00021 0.00000 0.00629 0.00625 2.08214 A30 2.09681 -0.00009 0.00000 -0.00266 -0.00269 2.09412 A31 2.08727 -0.00001 0.00000 -0.01370 -0.01428 2.07299 A32 2.02202 0.00015 0.00000 0.01053 0.01019 2.03221 A33 1.72431 -0.00009 0.00000 0.02206 0.02227 1.74658 A34 2.15175 -0.00012 0.00000 0.03030 0.03057 2.18232 A35 2.09731 -0.00007 0.00000 -0.00636 -0.00576 2.09156 A36 1.64242 -0.00005 0.00000 0.01570 0.01576 1.65818 A37 1.49412 0.00003 0.00000 0.01850 0.01860 1.51272 A38 1.43504 -0.00011 0.00000 -0.02863 -0.02865 1.40638 A39 2.08573 0.00003 0.00000 0.00874 0.00798 2.09371 A40 2.02365 0.00002 0.00000 0.00519 0.00528 2.02893 A41 1.72470 -0.00007 0.00000 -0.02628 -0.02615 1.69855 A42 2.15256 -0.00019 0.00000 -0.03272 -0.03262 2.11995 A43 2.09718 0.00003 0.00000 -0.00113 -0.00103 2.09614 A44 1.64416 -0.00009 0.00000 -0.01603 -0.01603 1.62813 A45 1.50075 0.00008 0.00000 -0.01437 -0.01430 1.48646 A46 1.42728 -0.00007 0.00000 0.01620 0.01618 1.44346 A47 1.67553 0.00002 0.00000 0.00810 0.00804 1.68357 A48 1.52438 0.00010 0.00000 0.00965 0.00943 1.53381 A49 2.09119 -0.00005 0.00000 -0.00786 -0.00796 2.08323 A50 1.88579 0.00000 0.00000 -0.00459 -0.00489 1.88090 A51 1.87297 -0.00005 0.00000 0.02567 0.02563 1.89860 A52 1.32418 -0.00007 0.00000 -0.01211 -0.01210 1.31209 A53 2.28735 -0.00006 0.00000 0.03756 0.03768 2.32504 A54 2.20929 0.00006 0.00000 -0.00482 -0.00521 2.20408 A55 1.67982 -0.00002 0.00000 0.01063 0.01058 1.69041 A56 1.53467 0.00002 0.00000 0.01095 0.01095 1.54561 A57 1.88516 0.00010 0.00000 0.00312 0.00344 1.88860 A58 2.09509 -0.00023 0.00000 -0.00350 -0.00371 2.09139 A59 0.80657 0.00005 0.00000 0.00537 0.00508 0.81166 A60 0.91126 0.00004 0.00000 0.00397 0.00377 0.91504 A61 1.74725 0.00007 0.00000 -0.02600 -0.02587 1.72138 A62 2.19783 -0.00012 0.00000 0.00494 0.00480 2.20263 A63 1.87586 -0.00002 0.00000 -0.02277 -0.02282 1.85304 A64 2.29073 -0.00007 0.00000 -0.03234 -0.03227 2.25847 A65 1.31174 -0.00008 0.00000 0.00135 0.00137 1.31312 A66 2.20709 0.00013 0.00000 0.00896 0.00864 2.21573 D1 3.04583 0.00000 0.00000 -0.01684 -0.01689 3.02895 D2 -0.11270 -0.00004 0.00000 -0.01783 -0.01792 -0.13062 D3 -1.85613 0.00004 0.00000 -0.01957 -0.01944 -1.87557 D4 -2.24250 0.00002 0.00000 -0.03311 -0.03319 -2.27569 D5 2.78328 0.00004 0.00000 -0.02667 -0.02660 2.75668 D6 0.07114 0.00000 0.00000 0.01016 0.01014 0.08129 D7 1.26642 0.00000 0.00000 -0.02052 -0.02043 1.24599 D8 0.88006 -0.00002 0.00000 -0.03406 -0.03418 0.84588 D9 -0.37735 -0.00001 0.00000 -0.02762 -0.02759 -0.40493 D10 -3.08948 -0.00005 0.00000 0.00921 0.00916 -3.08033 D11 -3.05267 0.00003 0.00000 0.03089 0.03092 -3.02175 D12 1.75890 0.00011 0.00000 -0.00669 -0.00666 1.75224 D13 0.10978 0.00001 0.00000 0.01789 0.01794 0.12772 D14 -1.75108 0.00039 0.00000 -0.02057 -0.02110 -1.77217 D15 1.86923 0.00001 0.00000 -0.03043 -0.03044 1.83880 D16 2.25864 -0.00002 0.00000 -0.04045 -0.04029 2.21835 D17 -0.06267 0.00002 0.00000 -0.01076 -0.01076 -0.07344 D18 -2.77632 -0.00005 0.00000 -0.03125 -0.03111 -2.80743 D19 -1.24902 -0.00001 0.00000 -0.04463 -0.04484 -1.29385 D20 -0.85961 -0.00003 0.00000 -0.05466 -0.05469 -0.91430 D21 3.10226 0.00000 0.00000 -0.02496 -0.02516 3.07710 D22 0.38861 -0.00007 0.00000 -0.04545 -0.04551 0.34310 D23 -0.00804 -0.00001 0.00000 0.06961 0.06955 0.06151 D24 2.03080 -0.00010 0.00000 0.07135 0.07137 2.10216 D25 -2.21007 -0.00030 0.00000 0.05814 0.05806 -2.15201 D26 -2.04969 0.00013 0.00000 0.08408 0.08406 -1.96563 D27 -0.01086 0.00004 0.00000 0.08582 0.08588 0.07502 D28 2.03146 -0.00016 0.00000 0.07261 0.07257 2.10403 D29 2.19101 0.00025 0.00000 0.08066 0.08071 2.27172 D30 -2.05335 0.00016 0.00000 0.08240 0.08253 -1.97082 D31 -0.01103 -0.00004 0.00000 0.06920 0.06922 0.05819 D32 1.42449 0.00028 0.00000 0.01110 0.01126 1.43575 D33 1.79877 0.00036 0.00000 0.01305 0.01284 1.81161 D34 1.47820 0.00021 0.00000 -0.00365 -0.00352 1.47468 D35 -2.79309 0.00005 0.00000 -0.00187 -0.00163 -2.79472 D36 -2.41881 0.00014 0.00000 0.00007 -0.00006 -2.41887 D37 -2.73938 -0.00001 0.00000 -0.01662 -0.01641 -2.75579 D38 -0.78821 0.00004 0.00000 0.00438 0.00488 -0.78334 D39 -0.41394 0.00012 0.00000 0.00633 0.00645 -0.40749 D40 -0.73450 -0.00003 0.00000 -0.01037 -0.00990 -0.74441 D41 0.58360 -0.00020 0.00000 -0.05596 -0.05612 0.52748 D42 -2.96754 0.00001 0.00000 -0.02384 -0.02383 -2.99137 D43 -1.16108 -0.00005 0.00000 -0.02352 -0.02344 -1.18451 D44 -1.26674 -0.00018 0.00000 -0.01741 -0.01766 -1.28439 D45 2.79123 -0.00021 0.00000 -0.05649 -0.05658 2.73464 D46 -0.75991 -0.00001 0.00000 -0.02436 -0.02429 -0.78420 D47 1.04655 -0.00007 0.00000 -0.02404 -0.02390 1.02265 D48 0.94089 -0.00019 0.00000 -0.01793 -0.01812 0.92277 D49 -1.48477 -0.00010 0.00000 -0.05542 -0.05542 -1.54020 D50 1.24727 0.00011 0.00000 -0.02330 -0.02313 1.22414 D51 3.05373 0.00005 0.00000 -0.02297 -0.02274 3.03099 D52 2.94807 -0.00008 0.00000 -0.01687 -0.01696 2.93112 D53 -0.56850 0.00028 0.00000 -0.05209 -0.05190 -0.62039 D54 2.98251 0.00011 0.00000 -0.02664 -0.02652 2.95600 D55 1.17429 0.00016 0.00000 -0.02379 -0.02390 1.15039 D56 1.27305 0.00022 0.00000 -0.01386 -0.01357 1.25948 D57 -2.77390 0.00014 0.00000 -0.05794 -0.05782 -2.83172 D58 0.77711 -0.00003 0.00000 -0.03249 -0.03244 0.74467 D59 -1.03111 0.00002 0.00000 -0.02964 -0.02982 -1.06093 D60 -0.93235 0.00008 0.00000 -0.01971 -0.01949 -0.95184 D61 1.49831 0.00018 0.00000 -0.05532 -0.05522 1.44308 D62 -1.23387 0.00001 0.00000 -0.02987 -0.02984 -1.26371 D63 -3.04209 0.00007 0.00000 -0.02702 -0.02723 -3.06932 D64 -2.94333 0.00012 0.00000 -0.01709 -0.01690 -2.96023 D65 -2.17624 -0.00018 0.00000 -0.00081 -0.00121 -2.17745 D66 -1.64229 -0.00025 0.00000 -0.01593 -0.01598 -1.65827 D67 2.28171 -0.00007 0.00000 0.00657 0.00637 2.28809 D68 -1.36610 0.00013 0.00000 -0.01373 -0.01395 -1.38005 D69 0.62050 -0.00016 0.00000 -0.01570 -0.01564 0.60486 D70 1.15445 -0.00023 0.00000 -0.03082 -0.03041 1.12404 D71 -1.20473 -0.00006 0.00000 -0.00832 -0.00806 -1.21279 D72 1.43064 0.00015 0.00000 -0.02862 -0.02839 1.40226 D73 -0.00166 -0.00005 0.00000 0.00754 0.00763 0.00598 D74 -2.89251 -0.00009 0.00000 -0.00132 -0.00128 -2.89379 D75 2.88499 0.00008 0.00000 0.01068 0.01084 2.89583 D76 -0.00586 0.00004 0.00000 0.00182 0.00193 -0.00393 D77 -2.78498 -0.00009 0.00000 0.01754 0.01750 -2.76748 D78 -0.07062 0.00014 0.00000 -0.00516 -0.00510 -0.07572 D79 1.70862 0.00005 0.00000 -0.01486 -0.01472 1.69390 D80 1.29712 0.00004 0.00000 -0.02623 -0.02627 1.27085 D81 0.61359 -0.00023 0.00000 0.01472 0.01462 0.62821 D82 -2.95523 0.00000 0.00000 -0.00797 -0.00798 -2.96321 D83 -1.17599 -0.00009 0.00000 -0.01768 -0.01760 -1.19359 D84 -1.58749 -0.00010 0.00000 -0.02904 -0.02915 -1.61664 D85 -0.61068 0.00010 0.00000 0.01530 0.01547 -0.59521 D86 2.95788 -0.00011 0.00000 -0.01982 -0.01967 2.93822 D87 1.18009 -0.00003 0.00000 -0.02316 -0.02312 1.15697 D88 1.59518 -0.00007 0.00000 -0.03029 -0.03016 1.56502 D89 2.78373 0.00006 0.00000 0.00619 0.00630 2.79003 D90 0.06911 -0.00015 0.00000 -0.02892 -0.02884 0.04027 D91 -1.70869 -0.00007 0.00000 -0.03227 -0.03229 -1.74097 D92 -1.29360 -0.00011 0.00000 -0.03940 -0.03933 -1.33292 D93 0.84989 -0.00009 0.00000 -0.00486 -0.00476 0.84513 D94 -1.08817 -0.00009 0.00000 -0.00895 -0.00887 -1.09704 D95 2.95829 -0.00012 0.00000 -0.01155 -0.01146 2.94682 D96 1.02022 -0.00012 0.00000 -0.01564 -0.01557 1.00465 D97 -0.83376 0.00009 0.00000 -0.00790 -0.00790 -0.84166 D98 -0.41794 0.00004 0.00000 0.00715 0.00714 -0.41080 D99 1.10593 0.00018 0.00000 -0.00594 -0.00580 1.10014 D100 -2.94103 0.00009 0.00000 -0.00861 -0.00860 -2.94964 D101 -2.52521 0.00005 0.00000 0.00643 0.00644 -2.51877 D102 -1.00134 0.00019 0.00000 -0.00666 -0.00650 -1.00784 D103 -0.00519 -0.00001 0.00000 0.00069 0.00076 -0.00443 D104 -0.97822 0.00006 0.00000 -0.00337 -0.00330 -0.98152 D105 -1.80021 -0.00001 0.00000 -0.00327 -0.00318 -1.80339 D106 -1.81282 -0.00010 0.00000 -0.00045 -0.00057 -1.81339 D107 2.67337 -0.00004 0.00000 0.01880 0.01894 2.69231 D108 1.78409 0.00000 0.00000 0.01833 0.01826 1.80234 D109 0.81106 0.00006 0.00000 0.01427 0.01420 0.82526 D110 -0.01093 -0.00001 0.00000 0.01438 0.01432 0.00339 D111 -0.02354 -0.00010 0.00000 0.01719 0.01693 -0.00661 D112 -1.82054 -0.00004 0.00000 0.03644 0.03644 -1.78410 D113 1.78649 0.00011 0.00000 0.02993 0.03027 1.81676 D114 0.81346 0.00018 0.00000 0.02587 0.02621 0.83967 D115 -0.00853 0.00011 0.00000 0.02598 0.02633 0.01780 D116 -0.02114 0.00001 0.00000 0.02879 0.02894 0.00780 D117 -1.81814 0.00007 0.00000 0.04804 0.04845 -1.76969 D118 -2.68015 -0.00001 0.00000 0.04167 0.04163 -2.63852 D119 2.63001 0.00006 0.00000 0.03760 0.03757 2.66758 D120 1.80802 -0.00001 0.00000 0.03771 0.03769 1.84571 D121 1.79541 -0.00011 0.00000 0.04053 0.04030 1.83571 D122 -0.00159 -0.00005 0.00000 0.05978 0.05981 0.05822 Item Value Threshold Converged? Maximum Force 0.002164 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.121688 0.001800 NO RMS Displacement 0.023776 0.001200 NO Predicted change in Energy=-4.415202D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.992320 -0.489409 2.711168 2 6 0 2.094096 1.720795 3.297064 3 8 0 1.639900 0.804172 2.344948 4 8 0 1.801439 2.877163 3.250356 5 8 0 1.616764 -1.449645 2.112304 6 6 0 4.729664 1.516780 2.010882 7 6 0 4.645615 0.000691 1.632052 8 1 0 3.863470 2.059793 1.662074 9 1 0 5.580189 1.950566 1.495647 10 1 0 3.769644 -0.215288 1.039695 11 1 0 5.499983 -0.251163 1.012961 12 6 0 5.569809 -0.537837 3.884514 13 1 0 5.931876 -1.274276 4.576249 14 6 0 5.681640 0.815190 4.209223 15 1 0 6.132543 1.094925 5.141988 16 6 0 4.747671 -0.908611 2.852342 17 1 0 4.522666 -1.945486 2.695377 18 6 0 4.973408 1.737409 3.488405 19 1 0 4.898910 2.750356 3.835806 20 6 0 2.879823 -0.370434 3.891355 21 1 0 2.988318 -1.200179 4.548101 22 6 0 2.935383 0.957823 4.242354 23 1 0 3.142260 1.355656 5.205096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288807 0.000000 3 O 1.389845 1.397504 0.000000 4 O 3.414817 1.193741 2.267852 0.000000 5 O 1.192364 3.418068 2.265910 4.477783 0.000000 6 C 3.465292 2.939746 3.188425 3.458531 4.301176 7 C 2.905970 3.498753 3.191884 4.356872 3.392353 8 H 3.331701 2.432858 2.643324 2.728132 4.191246 9 H 4.505971 3.930744 4.190634 4.268083 5.258369 10 H 2.455167 3.413443 2.697924 4.280667 2.703521 11 H 3.904403 4.550364 4.217601 5.335877 4.210024 12 C 3.765303 4.186537 4.428931 5.124938 4.427040 13 H 4.428842 5.033421 5.264951 6.004411 4.972119 14 C 4.190134 3.810856 4.450989 4.497457 5.103896 15 H 5.055734 4.483806 5.300170 5.051050 6.003838 16 C 2.790630 3.762050 3.584594 4.813604 3.262354 17 H 2.919428 4.438648 3.999220 5.565162 3.005012 18 C 3.801276 2.885710 3.645641 3.378918 4.828874 19 H 4.495459 3.035988 4.078165 3.154862 5.602049 20 C 1.481438 2.311663 2.304014 3.481476 2.434140 21 H 2.207154 3.301033 3.269486 4.440444 2.806510 22 C 2.308328 1.477655 2.302614 2.440032 3.474445 23 H 3.308520 2.207388 3.277448 2.816699 4.445471 6 7 8 9 10 6 C 0.000000 7 C 1.564961 0.000000 8 H 1.080196 2.202850 0.000000 9 H 1.084910 2.166575 1.728223 0.000000 10 H 2.205653 1.079286 2.360540 2.859526 0.000000 11 H 2.171373 1.084734 2.905175 2.255445 1.730917 12 C 2.904787 2.493538 3.820800 3.449484 3.381956 13 H 3.976985 3.456632 4.887405 4.473634 4.278308 14 C 2.496234 2.894575 3.367899 2.943275 3.842332 15 H 3.456856 3.965848 4.264911 3.785897 4.912103 16 C 2.567276 1.525240 3.318128 3.272400 2.173229 17 H 3.535346 2.221122 4.188617 4.211523 2.510361 18 C 1.513658 2.563139 2.161337 2.093969 3.355332 19 H 2.209231 3.532895 2.504821 2.565181 4.229482 20 C 3.243404 2.891402 3.441403 4.291671 2.991291 21 H 4.105074 3.562593 4.440997 5.095338 3.726848 22 C 2.917421 3.264149 2.955254 3.940169 3.511297 23 H 3.570549 4.106416 3.683607 4.478552 4.495781 11 12 13 14 15 11 H 0.000000 12 C 2.886672 0.000000 13 H 3.732333 1.073281 0.000000 14 C 3.374344 1.395931 2.136163 0.000000 15 H 4.388729 2.136310 2.444062 1.073134 0.000000 16 C 2.093211 1.370679 2.123183 2.384305 3.342828 17 H 2.580000 2.119441 2.444192 3.355038 4.221576 18 C 3.218621 2.385234 3.342501 1.368086 2.119131 19 H 4.163996 3.356291 4.220537 2.120607 2.443034 20 C 3.894177 2.695198 3.255924 3.058908 3.780416 21 H 4.439178 2.746478 2.944625 3.380907 3.937811 22 C 4.297417 3.050450 3.751362 2.750157 3.324149 23 H 5.070969 3.349962 3.885093 2.780705 3.002292 16 17 18 19 20 16 C 0.000000 17 H 1.072555 0.000000 18 C 2.730743 3.794177 0.000000 19 H 3.791849 4.846965 1.073452 0.000000 20 C 2.204096 2.571009 2.998077 3.717409 0.000000 21 H 2.460880 2.518391 3.700400 4.445723 1.063750 22 C 2.949592 3.652644 2.308622 2.689590 1.374974 23 H 3.638640 4.370555 2.538871 2.627920 2.184989 21 22 23 21 H 0.000000 22 C 2.180197 0.000000 23 H 2.643414 1.062046 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.421287 1.149705 -0.193898 2 6 0 -1.456534 -1.138776 -0.209731 3 8 0 -1.960444 0.014006 0.398697 4 8 0 -1.871346 -2.226069 0.056242 5 8 0 -1.786612 2.250841 0.081362 6 6 0 0.944323 -0.778109 1.447953 7 6 0 0.958241 0.786729 1.434217 8 1 0 -0.018364 -1.162003 1.752391 9 1 0 1.651104 -1.119042 2.197123 10 1 0 0.025548 1.197843 1.789079 11 1 0 1.723258 1.133943 2.120395 12 6 0 2.283879 0.683238 -0.675216 13 1 0 2.827069 1.198242 -1.444402 14 6 0 2.305443 -0.712166 -0.643504 15 1 0 2.869129 -1.244742 -1.385283 16 6 0 1.349281 1.351372 0.072372 17 1 0 1.210823 2.406056 -0.064905 18 6 0 1.398529 -1.378216 0.134663 19 1 0 1.276177 -2.439537 0.030126 20 6 0 -0.372562 0.683506 -1.130645 21 1 0 -0.074194 1.312873 -1.934658 22 6 0 -0.399422 -0.691173 -1.140123 23 1 0 -0.082678 -1.330516 -1.926797 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2023621 0.8989533 0.6851500 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 824.0170232350 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) = -605.603198790 A.U. after 14 cycles Convg = 0.5676D-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 -0.001391639 -0.002427871 -0.001582451 2 6 -0.001154397 0.003410340 -0.000021966 3 8 -0.001666045 0.001087500 -0.002174241 4 8 0.002159080 -0.004548391 0.000232477 5 8 0.000723310 0.001564835 0.000669104 6 6 -0.000937840 -0.001762634 -0.004311963 7 6 0.001539115 0.000041351 0.002752597 8 1 0.000321296 -0.000328366 0.001014746 9 1 0.000371758 -0.000231890 -0.000010966 10 1 -0.000612752 -0.000028282 0.001235871 11 1 -0.000012306 0.001020374 -0.000260084 12 6 0.001383522 0.000138489 0.001300602 13 1 0.000021478 -0.000119956 -0.000130480 14 6 0.001450279 0.000003951 0.001381703 15 1 -0.000158159 0.000055006 0.000117731 16 6 -0.000897654 0.002108221 -0.002652051 17 1 0.000082055 -0.000898682 -0.001395725 18 6 -0.003327057 -0.001259882 0.001035754 19 1 0.000098090 0.000305755 -0.000073943 20 6 0.000335150 0.000545558 0.002483716 21 1 -0.000348501 0.000188964 0.000301957 22 6 0.001984005 0.001335227 -0.000847133 23 1 0.000037213 -0.000199615 0.000934744 ------------------------------------------------------------------- Cartesian Forces: Max 0.004548391 RMS 0.001467296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004245147 RMS 0.000578485 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04554 -0.00067 0.00084 0.00287 0.00545 Eigenvalues --- 0.00898 0.01093 0.01241 0.01438 0.01477 Eigenvalues --- 0.01636 0.01786 0.01796 0.02066 0.02401 Eigenvalues --- 0.02456 0.02937 0.03119 0.03230 0.03393 Eigenvalues --- 0.03621 0.04071 0.04164 0.04294 0.04524 Eigenvalues --- 0.05471 0.06287 0.06473 0.06810 0.07142 Eigenvalues --- 0.07273 0.08636 0.09255 0.10503 0.13165 Eigenvalues --- 0.13946 0.14181 0.14933 0.16760 0.17468 Eigenvalues --- 0.18871 0.19587 0.21215 0.22761 0.24325 Eigenvalues --- 0.25172 0.29590 0.29714 0.30617 0.31443 Eigenvalues --- 0.31609 0.32808 0.39948 0.40170 0.40230 Eigenvalues --- 0.40491 0.40863 0.42636 0.46920 0.50997 Eigenvalues --- 0.57270 0.65233 0.74371 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R29 R24 1 0.43523 0.39146 0.28787 0.26669 0.26341 R28 D107 D89 D77 D22 1 0.20895 0.13723 0.12566 -0.12541 -0.12304 RFO step: Lambda0=8.590236479D-06 Lambda=-7.72751053D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.618 Iteration 1 RMS(Cart)= 0.03231945 RMS(Int)= 0.00112032 Iteration 2 RMS(Cart)= 0.00080703 RMS(Int)= 0.00057727 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00057726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62643 0.00104 0.00000 0.00780 0.00804 2.63446 R2 2.25324 -0.00182 0.00000 -0.00147 -0.00147 2.25177 R3 2.79951 0.00220 0.00000 -0.00669 -0.00668 2.79283 R4 2.64090 0.00098 0.00000 -0.00714 -0.00702 2.63388 R5 2.25584 -0.00425 0.00000 -0.00083 -0.00027 2.25557 R6 4.59743 -0.00006 0.00000 0.03953 0.03969 4.63712 R7 2.79236 0.00061 0.00000 0.00364 0.00367 2.79603 R8 5.15542 -0.00083 0.00000 0.10792 0.10871 5.26413 R9 2.95735 -0.00270 0.00000 -0.00006 0.00061 2.95795 R10 2.04127 -0.00082 0.00000 -0.00232 -0.00105 2.04022 R11 2.05018 0.00020 0.00000 -0.00052 -0.00052 2.04966 R12 2.86040 0.00164 0.00000 0.00581 0.00668 2.86708 R13 2.03955 -0.00018 0.00000 -0.00035 -0.00035 2.03921 R14 2.04985 -0.00010 0.00000 0.00039 0.00039 2.05024 R15 2.88229 -0.00212 0.00000 -0.00672 -0.00579 2.87650 R16 5.58462 -0.00028 0.00000 0.03983 0.03811 5.62273 R17 2.02821 0.00001 0.00000 -0.00009 -0.00009 2.02812 R18 2.63793 -0.00022 0.00000 -0.00083 -0.00131 2.63662 R19 2.59021 0.00172 0.00000 -0.00272 -0.00297 2.58723 R20 2.02793 0.00005 0.00000 0.00011 0.00011 2.02804 R21 2.58531 0.00121 0.00000 0.00356 0.00335 2.58865 R22 2.02684 0.00077 0.00000 -0.00059 -0.00018 2.02666 R23 4.16514 0.00028 0.00000 0.09773 0.09742 4.26256 R24 4.65039 0.00036 0.00000 0.03603 0.03605 4.68644 R25 4.85850 0.00071 0.00000 0.11936 0.11956 4.97806 R26 2.02853 0.00032 0.00000 -0.00029 0.00006 2.02859 R27 4.36266 -0.00069 0.00000 -0.09683 -0.09774 4.26492 R28 4.79777 -0.00021 0.00000 -0.04024 -0.04048 4.75729 R29 5.08259 -0.00042 0.00000 -0.10955 -0.10997 4.97262 R30 2.01020 -0.00006 0.00000 -0.00010 0.00039 2.01058 R31 2.59832 -0.00031 0.00000 0.00114 0.00077 2.59909 R32 2.00698 0.00078 0.00000 0.00016 0.00069 2.00766 A1 2.13807 -0.00031 0.00000 -0.00521 -0.00510 2.13297 A2 1.86197 0.00032 0.00000 -0.00073 -0.00097 1.86099 A3 2.28297 -0.00001 0.00000 0.00603 0.00615 2.28912 A4 2.12825 0.00004 0.00000 0.00467 0.00516 2.13341 A5 1.44033 -0.00039 0.00000 -0.05153 -0.05142 1.38891 A6 1.85690 0.00117 0.00000 0.00034 0.00005 1.85695 A7 2.29800 -0.00121 0.00000 -0.00504 -0.00525 2.29275 A8 1.92681 -0.00122 0.00000 0.00044 0.00054 1.92735 A9 1.94525 0.00062 0.00000 -0.00365 -0.00430 1.94095 A10 1.89072 0.00007 0.00000 0.00022 0.00071 1.89143 A11 1.96725 -0.00063 0.00000 0.00220 0.00191 1.96915 A12 1.84865 -0.00009 0.00000 0.00356 0.00391 1.85256 A13 1.95094 -0.00026 0.00000 0.00347 0.00406 1.95501 A14 1.85360 0.00032 0.00000 -0.00590 -0.00634 1.84727 A15 1.95014 -0.00031 0.00000 0.00032 0.00029 1.95043 A16 1.89736 -0.00076 0.00000 0.00176 0.00210 1.89945 A17 1.96090 0.00114 0.00000 -0.00116 -0.00170 1.95920 A18 1.85412 0.00048 0.00000 -0.00175 -0.00184 1.85229 A19 1.95424 -0.00091 0.00000 -0.00578 -0.00567 1.94857 A20 1.83952 0.00036 0.00000 0.00727 0.00749 1.84700 A21 1.87145 0.00043 0.00000 -0.02327 -0.02444 1.84700 A22 2.17574 -0.00052 0.00000 -0.05360 -0.05452 2.12121 A23 0.88413 -0.00083 0.00000 -0.01249 -0.01221 0.87192 A24 1.35148 0.00026 0.00000 -0.02255 -0.02268 1.32880 A25 2.08073 0.00040 0.00000 -0.00044 -0.00062 2.08011 A26 2.09679 0.00011 0.00000 -0.00054 -0.00056 2.09623 A27 2.07762 -0.00049 0.00000 0.00206 0.00218 2.07980 A28 2.08117 0.00049 0.00000 0.00070 0.00054 2.08172 A29 2.08214 -0.00073 0.00000 -0.00198 -0.00185 2.08029 A30 2.09412 0.00024 0.00000 -0.00019 -0.00029 2.09383 A31 2.07299 0.00035 0.00000 0.00799 0.00803 2.08101 A32 2.03221 -0.00058 0.00000 -0.00035 0.00079 2.03300 A33 1.74658 -0.00012 0.00000 -0.03079 -0.03113 1.71545 A34 2.18232 -0.00017 0.00000 -0.03883 -0.03974 2.14258 A35 2.09156 0.00019 0.00000 -0.00057 -0.00183 2.08973 A36 1.65818 0.00019 0.00000 -0.00336 -0.00322 1.65496 A37 1.51272 0.00001 0.00000 0.01591 0.01637 1.52909 A38 1.40638 0.00028 0.00000 0.00531 0.00518 1.41156 A39 2.09371 0.00031 0.00000 -0.00908 -0.00913 2.08459 A40 2.02893 -0.00008 0.00000 -0.00217 -0.00127 2.02765 A41 1.69855 -0.00013 0.00000 0.03149 0.03115 1.72970 A42 2.11995 0.00011 0.00000 0.04001 0.03916 2.15911 A43 2.09614 -0.00036 0.00000 0.00190 0.00080 2.09694 A44 1.62813 0.00045 0.00000 0.00500 0.00519 1.63332 A45 1.48646 0.00003 0.00000 -0.01460 -0.01430 1.47215 A46 1.44346 0.00006 0.00000 0.00109 0.00107 1.44453 A47 1.68357 0.00013 0.00000 0.02137 0.02173 1.70530 A48 1.53381 -0.00015 0.00000 0.04224 0.04270 1.57651 A49 2.08323 0.00004 0.00000 0.00756 0.00725 2.09048 A50 1.88090 -0.00002 0.00000 0.00256 0.00252 1.88342 A51 1.89860 -0.00025 0.00000 -0.01893 -0.01979 1.87882 A52 1.31209 0.00023 0.00000 -0.03328 -0.03345 1.27864 A53 2.32504 -0.00013 0.00000 -0.03199 -0.03326 2.29177 A54 2.20408 0.00001 0.00000 0.00592 0.00578 2.20985 A55 1.69041 0.00013 0.00000 -0.02028 -0.02073 1.66968 A56 1.54561 0.00000 0.00000 -0.04038 -0.04091 1.50471 A57 1.88860 -0.00026 0.00000 -0.00213 -0.00198 1.88662 A58 2.09139 0.00028 0.00000 -0.00461 -0.00510 2.08629 A59 0.81166 0.00017 0.00000 -0.00113 -0.00074 0.81092 A60 0.91504 0.00023 0.00000 0.00494 0.00578 0.92081 A61 1.72138 -0.00044 0.00000 -0.02824 -0.02877 1.69261 A62 2.20263 0.00049 0.00000 0.04825 0.04808 2.25071 A63 1.85304 -0.00002 0.00000 0.01893 0.01824 1.87128 A64 2.25847 0.00009 0.00000 0.02941 0.02834 2.28681 A65 1.31312 0.00015 0.00000 0.03326 0.03337 1.34648 A66 2.21573 -0.00008 0.00000 -0.00621 -0.00604 2.20969 D1 3.02895 0.00025 0.00000 0.00517 0.00569 3.03464 D2 -0.13062 0.00009 0.00000 0.00991 0.00993 -0.12069 D3 -1.87557 0.00022 0.00000 -0.01106 -0.01007 -1.88565 D4 -2.27569 0.00021 0.00000 -0.00609 -0.00530 -2.28099 D5 2.75668 0.00005 0.00000 0.00898 0.00950 2.76618 D6 0.08129 0.00000 0.00000 -0.02249 -0.02223 0.05906 D7 1.24599 0.00004 0.00000 -0.00595 -0.00549 1.24051 D8 0.84588 0.00003 0.00000 -0.00098 -0.00071 0.84516 D9 -0.40493 -0.00013 0.00000 0.01409 0.01408 -0.39085 D10 -3.08033 -0.00018 0.00000 -0.01738 -0.01764 -3.09797 D11 -3.02175 -0.00010 0.00000 0.00152 0.00078 -3.02097 D12 1.75224 -0.00052 0.00000 -0.00814 -0.00921 1.74303 D13 0.12772 -0.00001 0.00000 0.00512 0.00484 0.13256 D14 -1.77217 -0.00121 0.00000 -0.07023 -0.07028 -1.84246 D15 1.83880 -0.00010 0.00000 -0.00767 -0.00803 1.83077 D16 2.21835 -0.00004 0.00000 -0.00514 -0.00540 2.21295 D17 -0.07344 -0.00007 0.00000 -0.01966 -0.01918 -0.09262 D18 -2.80743 0.00008 0.00000 0.01016 0.00988 -2.79756 D19 -1.29385 -0.00001 0.00000 -0.00365 -0.00352 -1.29737 D20 -0.91430 0.00005 0.00000 -0.00111 -0.00089 -0.91519 D21 3.07710 0.00003 0.00000 -0.01564 -0.01467 3.06243 D22 0.34310 0.00018 0.00000 0.01419 0.01438 0.35749 D23 0.06151 -0.00020 0.00000 -0.04415 -0.04411 0.01740 D24 2.10216 -0.00026 0.00000 -0.04502 -0.04489 2.05728 D25 -2.15201 0.00037 0.00000 -0.03568 -0.03536 -2.18738 D26 -1.96563 -0.00048 0.00000 -0.04654 -0.04685 -2.01248 D27 0.07502 -0.00054 0.00000 -0.04741 -0.04763 0.02739 D28 2.10403 0.00009 0.00000 -0.03807 -0.03811 2.06592 D29 2.27172 -0.00055 0.00000 -0.04069 -0.04061 2.23110 D30 -1.97082 -0.00061 0.00000 -0.04156 -0.04139 -2.01221 D31 0.05819 0.00002 0.00000 -0.03222 -0.03187 0.02633 D32 1.43575 -0.00038 0.00000 0.06325 0.06288 1.49863 D33 1.81161 -0.00071 0.00000 0.07016 0.06802 1.87962 D34 1.47468 -0.00038 0.00000 0.02612 0.02578 1.50047 D35 -2.79472 -0.00002 0.00000 0.06369 0.06377 -2.73095 D36 -2.41887 -0.00035 0.00000 0.07060 0.06890 -2.34996 D37 -2.75579 -0.00002 0.00000 0.02656 0.02667 -2.72912 D38 -0.78334 0.00018 0.00000 0.06047 0.06054 -0.72280 D39 -0.40749 -0.00015 0.00000 0.06738 0.06568 -0.34181 D40 -0.74441 0.00018 0.00000 0.02334 0.02344 -0.72096 D41 0.52748 0.00032 0.00000 0.02813 0.02781 0.55529 D42 -2.99137 -0.00013 0.00000 0.00242 0.00223 -2.98913 D43 -1.18451 -0.00020 0.00000 0.00527 0.00518 -1.17933 D44 -1.28439 -0.00004 0.00000 0.02564 0.02596 -1.25843 D45 2.73464 0.00043 0.00000 0.02779 0.02686 2.76150 D46 -0.78420 -0.00002 0.00000 0.00209 0.00128 -0.78293 D47 1.02265 -0.00008 0.00000 0.00493 0.00423 1.02688 D48 0.92277 0.00007 0.00000 0.02530 0.02501 0.94778 D49 -1.54020 0.00038 0.00000 0.03038 0.02990 -1.51030 D50 1.22414 -0.00007 0.00000 0.00468 0.00432 1.22846 D51 3.03099 -0.00013 0.00000 0.00752 0.00727 3.03826 D52 2.93112 0.00002 0.00000 0.02789 0.02805 2.95916 D53 -0.62039 -0.00024 0.00000 0.02486 0.02463 -0.59576 D54 2.95600 -0.00020 0.00000 0.00832 0.00815 2.96414 D55 1.15039 0.00001 0.00000 0.00488 0.00448 1.15487 D56 1.25948 -0.00004 0.00000 0.02430 0.02372 1.28320 D57 -2.83172 -0.00001 0.00000 0.03008 0.03017 -2.80155 D58 0.74467 0.00003 0.00000 0.01353 0.01369 0.75836 D59 -1.06093 0.00024 0.00000 0.01009 0.01002 -1.05091 D60 -0.95184 0.00019 0.00000 0.02951 0.02926 -0.92258 D61 1.44308 -0.00033 0.00000 0.03083 0.03087 1.47395 D62 -1.26371 -0.00029 0.00000 0.01429 0.01439 -1.24933 D63 -3.06932 -0.00008 0.00000 0.01084 0.01072 -3.05860 D64 -2.96023 -0.00013 0.00000 0.03027 0.02996 -2.93027 D65 -2.17745 0.00036 0.00000 0.06400 0.06406 -2.11338 D66 -1.65827 0.00039 0.00000 0.07487 0.07491 -1.58336 D67 2.28809 -0.00001 0.00000 0.01122 0.01144 2.29953 D68 -1.38005 -0.00017 0.00000 0.02567 0.02551 -1.35454 D69 0.60486 0.00032 0.00000 -0.00098 -0.00138 0.60348 D70 1.12404 0.00036 0.00000 0.00989 0.00947 1.13350 D71 -1.21279 -0.00005 0.00000 -0.05377 -0.05400 -1.26679 D72 1.40226 -0.00020 0.00000 -0.03932 -0.03994 1.36232 D73 0.00598 0.00005 0.00000 -0.00207 -0.00202 0.00396 D74 -2.89379 -0.00002 0.00000 0.00474 0.00526 -2.88853 D75 2.89583 0.00012 0.00000 0.00259 0.00236 2.89819 D76 -0.00393 0.00005 0.00000 0.00940 0.00963 0.00570 D77 -2.76748 0.00009 0.00000 -0.00655 -0.00683 -2.77431 D78 -0.07572 -0.00014 0.00000 0.01072 0.01096 -0.06475 D79 1.69390 0.00004 0.00000 0.02943 0.02955 1.72345 D80 1.27085 0.00015 0.00000 0.02660 0.02710 1.29795 D81 0.62821 -0.00002 0.00000 -0.01127 -0.01125 0.61697 D82 -2.96321 -0.00026 0.00000 0.00600 0.00655 -2.95666 D83 -1.19359 -0.00007 0.00000 0.02471 0.02514 -1.16846 D84 -1.61664 0.00004 0.00000 0.02188 0.02268 -1.59395 D85 -0.59521 0.00005 0.00000 -0.01490 -0.01496 -0.61017 D86 2.93822 0.00045 0.00000 0.01281 0.01221 2.95043 D87 1.15697 0.00022 0.00000 0.02332 0.02278 1.17975 D88 1.56502 0.00029 0.00000 0.02078 0.01986 1.58488 D89 2.79003 -0.00006 0.00000 -0.00816 -0.00775 2.78228 D90 0.04027 0.00034 0.00000 0.01954 0.01942 0.05969 D91 -1.74097 0.00011 0.00000 0.03005 0.02999 -1.71098 D92 -1.33292 0.00018 0.00000 0.02752 0.02707 -1.30585 D93 0.84513 -0.00001 0.00000 -0.05003 -0.05060 0.79452 D94 -1.09704 0.00002 0.00000 -0.05674 -0.05689 -1.15393 D95 2.94682 0.00038 0.00000 -0.04896 -0.04915 2.89767 D96 1.00465 0.00040 0.00000 -0.05567 -0.05543 0.94922 D97 -0.84166 -0.00011 0.00000 -0.05148 -0.05151 -0.89317 D98 -0.41080 0.00020 0.00000 0.00243 0.00247 -0.40833 D99 1.10014 -0.00035 0.00000 -0.05643 -0.05691 1.04323 D100 -2.94964 -0.00049 0.00000 -0.04767 -0.04807 -2.99771 D101 -2.51877 -0.00018 0.00000 0.00624 0.00590 -2.51287 D102 -1.00784 -0.00072 0.00000 -0.05262 -0.05348 -1.06131 D103 -0.00443 0.00003 0.00000 0.02528 0.02485 0.02042 D104 -0.98152 0.00006 0.00000 0.03150 0.03084 -0.95069 D105 -1.80339 -0.00001 0.00000 0.04106 0.04145 -1.76194 D106 -1.81339 0.00022 0.00000 0.06802 0.06960 -1.74379 D107 2.69231 -0.00003 0.00000 -0.00668 -0.00645 2.68586 D108 1.80234 0.00007 0.00000 0.04280 0.04230 1.84464 D109 0.82526 0.00010 0.00000 0.04902 0.04829 0.87354 D110 0.00339 0.00003 0.00000 0.05858 0.05890 0.06229 D111 -0.00661 0.00026 0.00000 0.08554 0.08705 0.08044 D112 -1.78410 0.00001 0.00000 0.01084 0.01100 -1.77310 D113 1.81676 -0.00029 0.00000 0.07248 0.07082 1.88758 D114 0.83967 -0.00026 0.00000 0.07870 0.07680 0.91647 D115 0.01780 -0.00033 0.00000 0.08826 0.08742 0.10522 D116 0.00780 -0.00011 0.00000 0.11522 0.11557 0.12337 D117 -1.76969 -0.00035 0.00000 0.04052 0.03952 -1.73017 D118 -2.63852 -0.00004 0.00000 -0.00944 -0.01007 -2.64859 D119 2.66758 -0.00001 0.00000 -0.00322 -0.00409 2.66349 D120 1.84571 -0.00008 0.00000 0.00634 0.00653 1.85224 D121 1.83571 0.00015 0.00000 0.03330 0.03468 1.87039 D122 0.05822 -0.00009 0.00000 -0.04140 -0.04137 0.01685 Item Value Threshold Converged? Maximum Force 0.004245 0.000450 NO RMS Force 0.000578 0.000300 NO Maximum Displacement 0.141813 0.001800 NO RMS Displacement 0.032544 0.001200 NO Predicted change in Energy=-4.198232D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.980562 -0.445438 2.691790 2 6 0 2.110697 1.748457 3.334044 3 8 0 1.642723 0.866227 2.361771 4 8 0 1.835413 2.909841 3.325400 5 8 0 1.592245 -1.379113 2.061446 6 6 0 4.714135 1.488126 1.997501 7 6 0 4.658582 -0.032483 1.630392 8 1 0 3.848431 2.012513 1.621741 9 1 0 5.572296 1.928430 1.501388 10 1 0 3.777124 -0.273348 1.056389 11 1 0 5.505809 -0.270740 0.995935 12 6 0 5.591151 -0.524506 3.892081 13 1 0 5.969968 -1.245792 4.590703 14 6 0 5.661511 0.832285 4.209662 15 1 0 6.096135 1.130579 5.144470 16 6 0 4.792714 -0.926457 2.855074 17 1 0 4.596238 -1.970574 2.708832 18 6 0 4.924983 1.728168 3.480671 19 1 0 4.826906 2.743644 3.814675 20 6 0 2.860296 -0.370128 3.876946 21 1 0 2.968487 -1.218803 4.509438 22 6 0 2.952119 0.949822 4.252412 23 1 0 3.158862 1.318281 5.227200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289672 0.000000 3 O 1.394099 1.393787 0.000000 4 O 3.417664 1.193595 2.267613 0.000000 5 O 1.191585 3.416137 2.265898 4.477928 0.000000 6 C 3.419522 2.938028 3.154841 3.474426 4.239263 7 C 2.910135 3.544840 3.230789 4.415949 3.376632 8 H 3.267333 2.453859 2.593601 2.785659 4.097175 9 H 4.466862 3.920929 4.160538 4.272527 5.205219 10 H 2.435526 3.471655 2.749240 4.364785 2.646989 11 H 3.915842 4.590282 4.252251 5.386494 4.204734 12 C 3.805693 4.194201 4.457136 5.120687 4.480271 13 H 4.490189 5.043678 5.306016 5.997068 5.057606 14 C 4.181614 3.770193 4.423404 4.442655 5.105295 15 H 5.043551 4.420761 5.257963 4.962715 6.007381 16 C 2.857663 3.818087 3.657800 4.866623 3.328325 17 H 3.027886 4.516635 4.109883 5.640990 3.129362 18 C 3.743863 2.818176 3.573249 3.311481 4.772477 19 H 4.419592 2.932438 3.971731 3.035794 5.525755 20 C 1.477903 2.311935 2.303652 3.480343 2.433525 21 H 2.208604 3.304843 3.273755 4.442016 2.812900 22 C 2.307859 1.479598 2.301310 2.438865 3.474699 23 H 3.305662 2.206296 3.273181 2.810947 4.444348 6 7 8 9 10 6 C 0.000000 7 C 1.565282 0.000000 8 H 1.079639 2.199642 0.000000 9 H 1.084636 2.167185 1.730105 0.000000 10 H 2.206009 1.079103 2.355816 2.875499 0.000000 11 H 2.173360 1.084941 2.889944 2.257488 1.729744 12 C 2.899876 2.495398 3.824655 3.425298 3.375637 13 H 3.971917 3.457643 4.892055 4.447212 4.271485 14 C 2.494254 2.899366 3.373060 2.923053 3.836205 15 H 3.455600 3.970896 4.270784 3.766034 4.905225 16 C 2.563555 1.522178 3.324203 3.254318 2.166389 17 H 3.533058 2.218810 4.195946 4.196766 2.506410 18 C 1.517192 2.567955 2.166896 2.092052 3.346759 19 H 2.211598 3.536425 2.510164 2.563489 4.220477 20 C 3.228334 2.897385 3.426272 4.275697 2.967403 21 H 4.084677 3.542977 4.422047 5.072796 3.670331 22 C 2.911889 3.279013 2.975420 3.923154 3.520134 23 H 3.588687 4.124409 3.735880 4.480917 4.506795 11 12 13 14 15 11 H 0.000000 12 C 2.908495 0.000000 13 H 3.753469 1.073233 0.000000 14 C 3.401316 1.395239 2.135122 0.000000 15 H 4.418430 2.136070 2.443301 1.073193 0.000000 16 C 2.096394 1.369105 2.121393 2.383881 3.342400 17 H 2.578909 2.116847 2.440058 3.353106 4.218907 18 C 3.241436 2.384864 3.341946 1.369856 2.120598 19 H 4.182429 3.357211 4.221897 2.122704 2.445665 20 C 3.912651 2.735256 3.308519 3.066480 3.785419 21 H 4.436388 2.782363 3.002703 3.398413 3.962960 22 C 4.314597 3.044334 3.747342 2.712277 3.273114 23 H 5.092814 3.330831 3.857709 2.744963 2.944427 16 17 18 19 20 16 C 0.000000 17 H 1.072460 0.000000 18 C 2.730549 3.792691 0.000000 19 H 3.793632 4.847675 1.073485 0.000000 20 C 2.255651 2.634276 2.970322 3.683342 0.000000 21 H 2.479958 2.541046 3.683868 4.431412 1.063955 22 C 2.976704 3.689780 2.256901 2.631395 1.375382 23 H 3.651753 4.384609 2.517450 2.609455 2.182443 21 22 23 21 H 0.000000 22 C 2.183865 0.000000 23 H 2.643525 1.062410 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.394006 1.175653 -0.212117 2 6 0 -1.482845 -1.112211 -0.192593 3 8 0 -1.961151 0.056939 0.396436 4 8 0 -1.919022 -2.188520 0.083051 5 8 0 -1.735612 2.285562 0.054872 6 6 0 0.900111 -0.713727 1.479154 7 6 0 1.007319 0.845789 1.398385 8 1 0 -0.078081 -1.020980 1.817319 9 1 0 1.602234 -1.066372 2.226885 10 1 0 0.092988 1.326205 1.710894 11 1 0 1.774671 1.180268 2.088596 12 6 0 2.330025 0.560399 -0.698282 13 1 0 2.908544 1.005214 -1.485228 14 6 0 2.253205 -0.830108 -0.612949 15 1 0 2.776497 -1.429756 -1.332901 16 6 0 1.450223 1.322679 0.022362 17 1 0 1.384865 2.377102 -0.162274 18 6 0 1.295284 -1.398656 0.184325 19 1 0 1.104814 -2.453679 0.129403 20 6 0 -0.365819 0.672794 -1.147082 21 1 0 -0.043838 1.283492 -1.956636 22 6 0 -0.407681 -0.701730 -1.122505 23 1 0 -0.111312 -1.358630 -1.903123 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2026654 0.8991309 0.6850662 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 824.0394061486 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) = -605.603392753 A.U. after 13 cycles Convg = 0.7242D-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 -0.001057713 -0.000725304 -0.000666266 2 6 -0.001410848 0.003695319 -0.000470618 3 8 -0.001791184 0.000877978 -0.002394252 4 8 0.001872368 -0.004352587 0.000074030 5 8 0.000336713 0.000371346 -0.000051680 6 6 -0.000358002 -0.001944038 -0.003169714 7 6 0.000938387 0.000641682 0.002230185 8 1 -0.000026391 -0.000122191 0.001115795 9 1 0.000121600 -0.000152507 -0.000274429 10 1 -0.000383031 -0.000127122 0.000765594 11 1 0.000228573 0.001028925 0.000086618 12 6 0.001016235 -0.000533392 0.001310072 13 1 -0.000010281 -0.000139117 -0.000105731 14 6 0.001198238 0.000548982 0.001552513 15 1 0.000043580 0.000066116 0.000037182 16 6 -0.001269550 0.002280570 -0.002253574 17 1 -0.000520769 -0.000850370 -0.001091062 18 6 -0.002007062 -0.001232121 0.000184639 19 1 0.000170932 0.000383896 -0.000121776 20 6 0.002625493 -0.000035798 0.002654800 21 1 -0.000581995 0.000661236 0.000115935 22 6 0.000712579 -0.000278506 -0.000348132 23 1 0.000152128 -0.000062997 0.000819870 ------------------------------------------------------------------- Cartesian Forces: Max 0.004352587 RMS 0.001302422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003973341 RMS 0.000536684 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04570 -0.00097 0.00172 0.00267 0.00543 Eigenvalues --- 0.00918 0.01074 0.01237 0.01441 0.01478 Eigenvalues --- 0.01620 0.01790 0.01815 0.02066 0.02396 Eigenvalues --- 0.02429 0.02930 0.03128 0.03225 0.03390 Eigenvalues --- 0.03625 0.04077 0.04173 0.04295 0.04535 Eigenvalues --- 0.05506 0.06233 0.06460 0.06839 0.07158 Eigenvalues --- 0.07270 0.08627 0.09271 0.10490 0.13087 Eigenvalues --- 0.13965 0.14132 0.14905 0.16861 0.17485 Eigenvalues --- 0.18901 0.19572 0.21234 0.22729 0.24371 Eigenvalues --- 0.25342 0.29591 0.29752 0.30588 0.31462 Eigenvalues --- 0.31564 0.32885 0.39948 0.40170 0.40230 Eigenvalues --- 0.40491 0.40864 0.42626 0.46897 0.51063 Eigenvalues --- 0.57289 0.65285 0.74594 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R29 R24 1 -0.43371 -0.39234 -0.28894 -0.26712 -0.26641 R28 D107 D77 D89 D22 1 -0.20655 -0.13627 0.12642 -0.12553 0.12222 RFO step: Lambda0=8.182837050D-06 Lambda=-9.81053651D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.673 Iteration 1 RMS(Cart)= 0.03323704 RMS(Int)= 0.00153906 Iteration 2 RMS(Cart)= 0.00129814 RMS(Int)= 0.00046317 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00046317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63446 0.00086 0.00000 0.00261 0.00291 2.63737 R2 2.25177 -0.00037 0.00000 0.00035 0.00035 2.25212 R3 2.79283 0.00226 0.00000 -0.00507 -0.00502 2.78781 R4 2.63388 0.00106 0.00000 -0.00326 -0.00314 2.63074 R5 2.25557 -0.00397 0.00000 -0.00395 -0.00275 2.25282 R6 4.63712 -0.00013 0.00000 -0.07417 -0.07336 4.56376 R7 2.79603 0.00140 0.00000 0.00045 0.00054 2.79657 R8 5.26413 -0.00079 0.00000 -0.21661 -0.21695 5.04719 R9 2.95795 -0.00277 0.00000 0.00125 0.00092 2.95887 R10 2.04022 -0.00045 0.00000 -0.00154 -0.00143 2.03879 R11 2.04966 0.00016 0.00000 -0.00019 -0.00019 2.04947 R12 2.86708 0.00121 0.00000 0.00081 0.00090 2.86798 R13 2.03921 -0.00007 0.00000 -0.00011 -0.00011 2.03910 R14 2.05024 -0.00010 0.00000 -0.00019 -0.00019 2.05006 R15 2.87650 -0.00164 0.00000 -0.00303 -0.00289 2.87361 R16 5.62273 -0.00021 0.00000 -0.03656 -0.03744 5.58529 R17 2.02812 0.00002 0.00000 0.00013 0.00013 2.02824 R18 2.63662 0.00019 0.00000 0.00299 0.00348 2.64010 R19 2.58723 0.00148 0.00000 -0.00139 -0.00108 2.58615 R20 2.02804 0.00007 0.00000 0.00012 0.00012 2.02816 R21 2.58865 0.00111 0.00000 -0.00179 -0.00162 2.58704 R22 2.02666 0.00099 0.00000 -0.00064 -0.00030 2.02636 R23 4.26256 -0.00013 0.00000 0.04893 0.04829 4.31085 R24 4.68644 0.00001 0.00000 0.05763 0.05802 4.74446 R25 4.97806 0.00024 0.00000 0.05587 0.05600 5.03406 R26 2.02859 0.00027 0.00000 -0.00056 0.00000 2.02859 R27 4.26492 -0.00032 0.00000 -0.02828 -0.02930 4.23562 R28 4.75729 -0.00003 0.00000 -0.04889 -0.04861 4.70868 R29 4.97262 -0.00008 0.00000 -0.03250 -0.03284 4.93977 R30 2.01058 -0.00044 0.00000 -0.00038 -0.00022 2.01036 R31 2.59909 -0.00088 0.00000 -0.00177 -0.00219 2.59691 R32 2.00766 0.00074 0.00000 0.00113 0.00124 2.00891 A1 2.13297 -0.00046 0.00000 -0.00081 -0.00078 2.13219 A2 1.86099 0.00071 0.00000 -0.00247 -0.00255 1.85845 A3 2.28912 -0.00025 0.00000 0.00330 0.00334 2.29246 A4 2.13341 0.00013 0.00000 0.00060 0.00191 2.13532 A5 1.38891 -0.00024 0.00000 0.07549 0.07554 1.46445 A6 1.85695 0.00108 0.00000 0.00283 0.00212 1.85906 A7 2.29275 -0.00121 0.00000 -0.00352 -0.00415 2.28860 A8 1.92735 -0.00146 0.00000 0.00036 0.00062 1.92797 A9 1.94095 0.00038 0.00000 0.00649 0.00576 1.94671 A10 1.89143 0.00009 0.00000 0.00182 0.00215 1.89357 A11 1.96915 -0.00044 0.00000 -0.00207 -0.00183 1.96732 A12 1.85256 -0.00010 0.00000 0.00271 0.00316 1.85572 A13 1.95501 -0.00016 0.00000 -0.01215 -0.01211 1.94289 A14 1.84727 0.00027 0.00000 0.00385 0.00355 1.85082 A15 1.95043 -0.00025 0.00000 -0.00427 -0.00437 1.94606 A16 1.89945 -0.00068 0.00000 -0.00094 -0.00055 1.89890 A17 1.95920 0.00092 0.00000 0.00408 0.00362 1.96283 A18 1.85229 0.00044 0.00000 0.00011 0.00002 1.85231 A19 1.94857 -0.00073 0.00000 0.00094 0.00103 1.94960 A20 1.84700 0.00028 0.00000 0.00004 0.00026 1.84726 A21 1.84700 0.00052 0.00000 0.00599 0.00471 1.85171 A22 2.12121 -0.00037 0.00000 0.03871 0.03815 2.15937 A23 0.87192 -0.00063 0.00000 0.01798 0.01809 0.89001 A24 1.32880 0.00019 0.00000 0.00293 0.00291 1.33171 A25 2.08011 0.00045 0.00000 -0.00207 -0.00210 2.07802 A26 2.09623 0.00012 0.00000 -0.00161 -0.00153 2.09470 A27 2.07980 -0.00055 0.00000 0.00198 0.00186 2.08167 A28 2.08172 0.00049 0.00000 -0.00165 -0.00156 2.08016 A29 2.08029 -0.00082 0.00000 -0.00057 -0.00083 2.07946 A30 2.09383 0.00034 0.00000 0.00108 0.00117 2.09500 A31 2.08101 0.00041 0.00000 0.00160 0.00168 2.08269 A32 2.03300 -0.00051 0.00000 0.00079 0.00042 2.03342 A33 1.71545 -0.00003 0.00000 0.00115 0.00120 1.71665 A34 2.14258 -0.00010 0.00000 0.00244 0.00168 2.14426 A35 2.08973 0.00009 0.00000 0.00069 0.00103 2.09076 A36 1.65496 0.00015 0.00000 -0.01486 -0.01536 1.63960 A37 1.52909 -0.00010 0.00000 -0.03376 -0.03364 1.49546 A38 1.41156 0.00021 0.00000 0.02662 0.02687 1.43843 A39 2.08459 0.00043 0.00000 -0.00295 -0.00306 2.08152 A40 2.02765 -0.00018 0.00000 -0.00072 -0.00084 2.02682 A41 1.72970 -0.00016 0.00000 -0.00212 -0.00214 1.72756 A42 2.15911 0.00003 0.00000 -0.00095 -0.00168 2.15742 A43 2.09694 -0.00034 0.00000 -0.00022 0.00004 2.09698 A44 1.63332 0.00032 0.00000 0.01505 0.01471 1.64803 A45 1.47215 -0.00006 0.00000 0.03181 0.03208 1.50424 A46 1.44453 0.00009 0.00000 -0.02279 -0.02267 1.42185 A47 1.70530 0.00009 0.00000 -0.02351 -0.02359 1.68171 A48 1.57651 -0.00021 0.00000 -0.03753 -0.03735 1.53916 A49 2.09048 0.00011 0.00000 0.00605 0.00581 2.09629 A50 1.88342 -0.00012 0.00000 0.00524 0.00491 1.88833 A51 1.87882 -0.00011 0.00000 -0.01303 -0.01361 1.86521 A52 1.27864 0.00026 0.00000 0.02658 0.02696 1.30560 A53 2.29177 0.00012 0.00000 -0.01632 -0.01756 2.27421 A54 2.20985 -0.00005 0.00000 0.00141 0.00163 2.21149 A55 1.66968 0.00013 0.00000 0.01060 0.00993 1.67961 A56 1.50471 0.00000 0.00000 0.02671 0.02609 1.53079 A57 1.88662 -0.00021 0.00000 -0.00385 -0.00315 1.88347 A58 2.08629 0.00019 0.00000 0.00119 0.00034 2.08662 A59 0.81092 0.00016 0.00000 0.00239 0.00260 0.81352 A60 0.92081 0.00014 0.00000 0.00064 0.00087 0.92168 A61 1.69261 -0.00034 0.00000 0.05147 0.05114 1.74375 A62 2.25071 0.00028 0.00000 -0.03742 -0.03765 2.21306 A63 1.87128 -0.00004 0.00000 0.01605 0.01537 1.88665 A64 2.28681 0.00001 0.00000 0.01994 0.01873 2.30554 A65 1.34648 0.00008 0.00000 -0.03010 -0.02958 1.31690 A66 2.20969 0.00001 0.00000 -0.00261 -0.00229 2.20739 D1 3.03464 0.00016 0.00000 0.00655 0.00707 3.04171 D2 -0.12069 0.00000 0.00000 0.00791 0.00803 -0.11266 D3 -1.88565 0.00021 0.00000 0.02708 0.02789 -1.85775 D4 -2.28099 0.00010 0.00000 0.03829 0.03905 -2.24194 D5 2.76618 -0.00006 0.00000 0.03107 0.03157 2.79775 D6 0.05906 0.00010 0.00000 0.00495 0.00509 0.06415 D7 1.24051 0.00002 0.00000 0.02855 0.02893 1.26943 D8 0.84516 -0.00009 0.00000 0.03976 0.04008 0.88525 D9 -0.39085 -0.00025 0.00000 0.03254 0.03260 -0.35825 D10 -3.09797 -0.00009 0.00000 0.00642 0.00612 -3.09185 D11 -3.02097 -0.00010 0.00000 -0.02389 -0.02450 -3.04546 D12 1.74303 -0.00065 0.00000 0.01733 0.01646 1.75949 D13 0.13256 0.00001 0.00000 -0.01656 -0.01694 0.11562 D14 -1.84246 -0.00115 0.00000 0.07147 0.07009 -1.77236 D15 1.83077 -0.00011 0.00000 0.04013 0.03971 1.87048 D16 2.21295 -0.00010 0.00000 0.05040 0.04978 2.26273 D17 -0.09262 -0.00006 0.00000 0.01965 0.02005 -0.07257 D18 -2.79756 -0.00005 0.00000 0.03112 0.03095 -2.76661 D19 -1.29737 0.00000 0.00000 0.04834 0.04812 -1.24925 D20 -0.91519 0.00002 0.00000 0.05861 0.05820 -0.85700 D21 3.06243 0.00005 0.00000 0.02786 0.02846 3.09089 D22 0.35749 0.00007 0.00000 0.03934 0.03936 0.39685 D23 0.01740 -0.00011 0.00000 -0.01911 -0.01893 -0.00153 D24 2.05728 -0.00013 0.00000 -0.02206 -0.02179 2.03549 D25 -2.18738 0.00033 0.00000 -0.02020 -0.01968 -2.20706 D26 -2.01248 -0.00025 0.00000 -0.02713 -0.02734 -2.03982 D27 0.02739 -0.00027 0.00000 -0.03008 -0.03019 -0.00280 D28 2.06592 0.00019 0.00000 -0.02822 -0.02809 2.03783 D29 2.23110 -0.00037 0.00000 -0.03184 -0.03202 2.19908 D30 -2.01221 -0.00040 0.00000 -0.03478 -0.03487 -2.04708 D31 0.02633 0.00007 0.00000 -0.03292 -0.03277 -0.00644 D32 1.49863 -0.00033 0.00000 -0.04820 -0.04823 1.45040 D33 1.87962 -0.00065 0.00000 -0.04352 -0.04541 1.83421 D34 1.50047 -0.00032 0.00000 -0.00972 -0.00973 1.49074 D35 -2.73095 -0.00008 0.00000 -0.04098 -0.04068 -2.77163 D36 -2.34996 -0.00040 0.00000 -0.03630 -0.03786 -2.38783 D37 -2.72912 -0.00008 0.00000 -0.00250 -0.00218 -2.73130 D38 -0.72280 0.00009 0.00000 -0.04099 -0.04078 -0.76358 D39 -0.34181 -0.00023 0.00000 -0.03631 -0.03796 -0.37977 D40 -0.72096 0.00010 0.00000 -0.00251 -0.00228 -0.72324 D41 0.55529 0.00029 0.00000 0.02409 0.02405 0.57935 D42 -2.98913 -0.00001 0.00000 0.01400 0.01426 -2.97487 D43 -1.17933 -0.00010 0.00000 0.00841 0.00882 -1.17051 D44 -1.25843 0.00000 0.00000 -0.01778 -0.01773 -1.27617 D45 2.76150 0.00031 0.00000 0.02124 0.02051 2.78201 D46 -0.78293 0.00001 0.00000 0.01115 0.01072 -0.77221 D47 1.02688 -0.00008 0.00000 0.00557 0.00528 1.03216 D48 0.94778 0.00001 0.00000 -0.02063 -0.02128 0.92650 D49 -1.51030 0.00026 0.00000 0.02058 0.02021 -1.49009 D50 1.22846 -0.00004 0.00000 0.01049 0.01041 1.23888 D51 3.03826 -0.00013 0.00000 0.00490 0.00498 3.04324 D52 2.95916 -0.00004 0.00000 -0.02129 -0.02158 2.93758 D53 -0.59576 -0.00027 0.00000 0.02643 0.02619 -0.56957 D54 2.96414 -0.00028 0.00000 0.01857 0.01807 2.98222 D55 1.15487 -0.00001 0.00000 0.01008 0.00931 1.16419 D56 1.28320 -0.00014 0.00000 -0.01851 -0.01884 1.26436 D57 -2.80155 -0.00009 0.00000 0.02816 0.02835 -2.77319 D58 0.75836 -0.00009 0.00000 0.02031 0.02024 0.77859 D59 -1.05091 0.00017 0.00000 0.01182 0.01148 -1.03943 D60 -0.92258 0.00004 0.00000 -0.01678 -0.01668 -0.93926 D61 1.47395 -0.00041 0.00000 0.02754 0.02767 1.50162 D62 -1.24933 -0.00041 0.00000 0.01968 0.01955 -1.22978 D63 -3.05860 -0.00015 0.00000 0.01119 0.01079 -3.04781 D64 -2.93027 -0.00028 0.00000 -0.01741 -0.01737 -2.94764 D65 -2.11338 0.00018 0.00000 -0.04739 -0.04754 -2.16092 D66 -1.58336 0.00021 0.00000 -0.04334 -0.04338 -1.62675 D67 2.29953 -0.00005 0.00000 -0.02006 -0.02019 2.27934 D68 -1.35454 -0.00019 0.00000 0.00736 0.00653 -1.34802 D69 0.60348 0.00021 0.00000 0.00855 0.00845 0.61193 D70 1.13350 0.00023 0.00000 0.01261 0.01260 1.14610 D71 -1.26679 -0.00003 0.00000 0.03589 0.03580 -1.23099 D72 1.36232 -0.00016 0.00000 0.06331 0.06251 1.42483 D73 0.00396 0.00006 0.00000 -0.00481 -0.00475 -0.00079 D74 -2.88853 -0.00002 0.00000 0.00012 0.00042 -2.88811 D75 2.89819 0.00014 0.00000 -0.01266 -0.01275 2.88545 D76 0.00570 0.00007 0.00000 -0.00772 -0.00757 -0.00187 D77 -2.77431 0.00008 0.00000 -0.01296 -0.01304 -2.78735 D78 -0.06475 -0.00006 0.00000 -0.00482 -0.00479 -0.06955 D79 1.72345 -0.00006 0.00000 -0.00585 -0.00572 1.71773 D80 1.29795 0.00011 0.00000 0.00603 0.00630 1.30425 D81 0.61697 -0.00006 0.00000 -0.00498 -0.00489 0.61207 D82 -2.95666 -0.00019 0.00000 0.00316 0.00335 -2.95331 D83 -1.16846 -0.00020 0.00000 0.00213 0.00243 -1.16603 D84 -1.59395 -0.00002 0.00000 0.01401 0.01444 -1.57951 D85 -0.61017 0.00004 0.00000 -0.00234 -0.00237 -0.61254 D86 2.95043 0.00030 0.00000 0.00830 0.00806 2.95849 D87 1.17975 0.00012 0.00000 0.00354 0.00324 1.18300 D88 1.58488 0.00016 0.00000 0.01555 0.01511 1.59999 D89 2.78228 -0.00006 0.00000 0.00302 0.00324 2.78553 D90 0.05969 0.00021 0.00000 0.01367 0.01368 0.07337 D91 -1.71098 0.00002 0.00000 0.00890 0.00886 -1.70212 D92 -1.30585 0.00006 0.00000 0.02092 0.02072 -1.28513 D93 0.79452 0.00004 0.00000 0.04885 0.04846 0.84298 D94 -1.15393 0.00016 0.00000 0.05602 0.05565 -1.09828 D95 2.89767 0.00049 0.00000 0.04745 0.04709 2.94477 D96 0.94922 0.00062 0.00000 0.05462 0.05428 1.00350 D97 -0.89317 -0.00005 0.00000 0.05088 0.05042 -0.84275 D98 -0.40833 0.00014 0.00000 -0.00508 -0.00501 -0.41334 D99 1.04323 -0.00023 0.00000 0.05428 0.05441 1.09764 D100 -2.99771 -0.00054 0.00000 0.05090 0.05061 -2.94710 D101 -2.51287 -0.00035 0.00000 -0.00506 -0.00482 -2.51769 D102 -1.06131 -0.00072 0.00000 0.05431 0.05461 -1.00671 D103 0.02042 -0.00004 0.00000 -0.01510 -0.01541 0.00500 D104 -0.95069 -0.00002 0.00000 -0.01541 -0.01505 -0.96574 D105 -1.76194 -0.00009 0.00000 -0.03193 -0.03153 -1.79347 D106 -1.74379 0.00016 0.00000 -0.05935 -0.05967 -1.80346 D107 2.68586 -0.00001 0.00000 -0.02643 -0.02646 2.65940 D108 1.84464 -0.00003 0.00000 -0.04490 -0.04559 1.79906 D109 0.87354 -0.00001 0.00000 -0.04521 -0.04523 0.82831 D110 0.06229 -0.00008 0.00000 -0.06173 -0.06171 0.00058 D111 0.08044 0.00016 0.00000 -0.08916 -0.08984 -0.00940 D112 -1.77310 0.00000 0.00000 -0.05624 -0.05663 -1.82973 D113 1.88758 -0.00040 0.00000 -0.07457 -0.07447 1.81310 D114 0.91647 -0.00038 0.00000 -0.07488 -0.07411 0.84236 D115 0.10522 -0.00045 0.00000 -0.09139 -0.09059 0.01463 D116 0.12337 -0.00020 0.00000 -0.11882 -0.11873 0.00464 D117 -1.73017 -0.00037 0.00000 -0.08590 -0.08552 -1.81569 D118 -2.64859 0.00008 0.00000 -0.04511 -0.04556 -2.69415 D119 2.66349 0.00010 0.00000 -0.04542 -0.04520 2.61829 D120 1.85224 0.00003 0.00000 -0.06194 -0.06168 1.79056 D121 1.87039 0.00028 0.00000 -0.08936 -0.08982 1.78058 D122 0.01685 0.00012 0.00000 -0.05644 -0.05660 -0.03975 Item Value Threshold Converged? Maximum Force 0.003973 0.000450 NO RMS Force 0.000537 0.000300 NO Maximum Displacement 0.218495 0.001800 NO RMS Displacement 0.033428 0.001200 NO Predicted change in Energy=-2.917796D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.973953 -0.489431 2.730714 2 6 0 2.120669 1.729704 3.276898 3 8 0 1.638536 0.810477 2.349218 4 8 0 1.872160 2.893722 3.209778 5 8 0 1.579305 -1.445970 2.139439 6 6 0 4.728583 1.511545 2.015048 7 6 0 4.643798 -0.002964 1.626844 8 1 0 3.875177 2.062125 1.650983 9 1 0 5.598359 1.942499 1.531332 10 1 0 3.746424 -0.218267 1.067643 11 1 0 5.473118 -0.242380 0.969735 12 6 0 5.590380 -0.537036 3.872445 13 1 0 5.965855 -1.271187 4.559479 14 6 0 5.660855 0.814741 4.218233 15 1 0 6.087862 1.091652 5.163147 16 6 0 4.789894 -0.920382 2.830741 17 1 0 4.591883 -1.961293 2.666032 18 6 0 4.928260 1.724608 3.504361 19 1 0 4.835347 2.735305 3.853967 20 6 0 2.856219 -0.366031 3.906609 21 1 0 2.991629 -1.193503 4.561366 22 6 0 2.950018 0.965119 4.234833 23 1 0 3.139105 1.365939 5.201118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290066 0.000000 3 O 1.395638 1.392128 0.000000 4 O 3.418420 1.192141 2.266065 0.000000 5 O 1.191772 3.416401 2.266952 4.479322 0.000000 6 C 3.479090 2.905353 3.186150 3.390715 4.322074 7 C 2.929719 3.477211 3.196109 4.310273 3.425805 8 H 3.360195 2.415037 2.656448 2.670856 4.220942 9 H 4.526491 3.897000 4.198882 4.196018 5.291910 10 H 2.445606 3.364295 2.672815 4.217355 2.711532 11 H 3.925078 4.522282 4.208979 5.274450 4.240120 12 C 3.792672 4.187086 4.444444 5.102391 4.462981 13 H 4.459911 5.043393 5.286234 5.993872 5.012880 14 C 4.184116 3.775737 4.435345 4.437719 5.107960 15 H 5.033965 4.438882 5.271979 4.983498 5.992448 16 C 2.850482 3.787714 3.627506 4.817077 3.325963 17 H 3.004017 4.483694 4.062676 5.591397 3.101369 18 C 3.772059 2.816796 3.604480 3.285325 4.809479 19 H 4.455132 2.951901 4.023535 3.036536 5.569962 20 C 1.475245 2.308609 2.300520 3.475621 2.433037 21 H 2.209676 3.309618 3.277255 4.448080 2.814983 22 C 2.308851 1.479882 2.302052 2.435576 3.476045 23 H 3.301950 2.207297 3.270103 2.811531 4.440010 6 7 8 9 10 6 C 0.000000 7 C 1.565767 0.000000 8 H 1.078881 2.203623 0.000000 9 H 1.084533 2.169132 1.731469 0.000000 10 H 2.203284 1.079046 2.357340 2.883328 0.000000 11 H 2.173307 1.084843 2.885872 2.259374 1.729636 12 C 2.896429 2.494790 3.825239 3.410127 3.371751 13 H 3.968446 3.457828 4.892980 4.430858 4.269360 14 C 2.491724 2.901438 3.366806 2.914649 3.828625 15 H 3.454632 3.973531 4.262991 3.762132 4.896058 16 C 2.565810 1.520648 3.335249 3.246254 2.165713 17 H 3.535967 2.217579 4.210924 4.188093 2.511531 18 C 1.517670 2.567196 2.158220 2.095078 3.333031 19 H 2.211473 3.534811 2.495644 2.570090 4.203920 20 C 3.257152 2.919689 3.467285 4.300067 2.978930 21 H 4.100979 3.571899 4.455345 5.080418 3.704983 22 C 2.896432 3.256944 2.955609 3.908695 3.473580 23 H 3.563521 4.112594 3.691874 4.455073 4.468127 11 12 13 14 15 11 H 0.000000 12 C 2.919982 0.000000 13 H 3.766629 1.073301 0.000000 14 C 3.421328 1.397082 2.135549 0.000000 15 H 4.443226 2.136827 2.441784 1.073256 0.000000 16 C 2.095191 1.368531 2.120019 2.386285 3.342622 17 H 2.570731 2.116821 2.439095 3.355353 4.218295 18 C 3.254265 2.385146 3.341356 1.369001 2.120585 19 H 4.194300 3.358368 4.222294 2.121961 2.446291 20 C 3.935566 2.739717 3.303843 3.058973 3.761283 21 H 4.467912 2.767502 2.975240 3.357909 3.894963 22 C 4.299413 3.059298 3.768518 2.715055 3.274728 23 H 5.093025 3.375713 3.918756 2.762084 2.961730 16 17 18 19 20 16 C 0.000000 17 H 1.072302 0.000000 18 C 2.732925 3.794971 0.000000 19 H 3.796459 4.850618 1.073483 0.000000 20 C 2.281205 2.663910 2.970847 3.679403 0.000000 21 H 2.510660 2.596652 3.658302 4.397186 1.063839 22 C 2.985252 3.704152 2.241396 2.614016 1.374224 23 H 3.683891 4.428058 2.491727 2.562658 2.180711 21 22 23 21 H 0.000000 22 C 2.183576 0.000000 23 H 2.642305 1.063069 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440410 1.145876 -0.206756 2 6 0 -1.433033 -1.144171 -0.201039 3 8 0 -1.964213 -0.001499 0.390711 4 8 0 -1.806338 -2.240715 0.080805 5 8 0 -1.826959 2.238548 0.070675 6 6 0 0.942033 -0.787160 1.433795 7 6 0 0.949532 0.778530 1.447478 8 1 0 -0.010949 -1.181465 1.750548 9 1 0 1.672606 -1.140976 2.153024 10 1 0 -0.000538 1.175773 1.769823 11 1 0 1.680296 1.118290 2.173722 12 6 0 2.299806 0.698953 -0.648805 13 1 0 2.855274 1.222360 -1.403440 14 6 0 2.287895 -0.698023 -0.661294 15 1 0 2.833175 -1.219231 -1.424767 16 6 0 1.383049 1.369116 0.114946 17 1 0 1.267768 2.429108 0.001112 18 6 0 1.359718 -1.363625 0.093441 19 1 0 1.222817 -2.421204 -0.029651 20 6 0 -0.395012 0.690349 -1.142698 21 1 0 -0.070893 1.326436 -1.931427 22 6 0 -0.384806 -0.683831 -1.138780 23 1 0 -0.082114 -1.315836 -1.938194 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2012580 0.9020670 0.6866576 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 824.3955464412 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) = -605.603429872 A.U. after 13 cycles Convg = 0.8319D-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 -0.001463624 -0.000758786 -0.001324446 2 6 -0.001054748 0.001567739 -0.000281836 3 8 -0.001632596 0.000516067 -0.002906973 4 8 0.000347437 -0.001506354 0.000212858 5 8 0.000527231 0.000807903 0.000256517 6 6 -0.000394883 -0.002286989 -0.001782855 7 6 -0.000354453 0.001352653 0.001395475 8 1 0.000181676 -0.000110196 -0.000446444 9 1 0.000074627 -0.000161209 -0.000165324 10 1 -0.000436291 -0.000240022 0.000535008 11 1 0.000255577 0.000955927 0.000085287 12 6 -0.000092354 -0.000735126 0.001707039 13 1 0.000184472 -0.000178690 -0.000250361 14 6 0.000735455 0.000068527 0.001460849 15 1 0.000303234 0.000088705 -0.000112245 16 6 0.000885306 0.002849825 -0.000924504 17 1 -0.001078061 -0.000862304 -0.000813966 18 6 0.000302461 -0.000772887 -0.000887823 19 1 0.000045360 0.000386267 -0.000098963 20 6 0.003536597 0.000233783 0.002405686 21 1 -0.000810881 0.000635404 -0.000155561 22 6 -0.000373896 -0.001785290 0.001739327 23 1 0.000312355 -0.000064947 0.000353257 ------------------------------------------------------------------- Cartesian Forces: Max 0.003536597 RMS 0.001100665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003094071 RMS 0.000487683 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04549 -0.00086 0.00134 0.00298 0.00526 Eigenvalues --- 0.00909 0.01038 0.01212 0.01445 0.01480 Eigenvalues --- 0.01621 0.01782 0.01884 0.02069 0.02408 Eigenvalues --- 0.02433 0.02934 0.03151 0.03229 0.03396 Eigenvalues --- 0.03625 0.04078 0.04199 0.04314 0.04566 Eigenvalues --- 0.05704 0.06173 0.06459 0.06860 0.07158 Eigenvalues --- 0.07283 0.08643 0.09289 0.10557 0.13152 Eigenvalues --- 0.13950 0.14158 0.14920 0.16966 0.17531 Eigenvalues --- 0.19018 0.19601 0.21332 0.22814 0.24425 Eigenvalues --- 0.25661 0.29612 0.29761 0.30598 0.31440 Eigenvalues --- 0.31600 0.32879 0.39949 0.40171 0.40231 Eigenvalues --- 0.40491 0.40866 0.42679 0.46919 0.51042 Eigenvalues --- 0.57296 0.65439 0.75192 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R24 R29 1 -0.45007 -0.37260 -0.31047 -0.26497 -0.24279 R28 D77 D107 D89 D22 1 -0.18514 0.13232 -0.13172 -0.12900 0.11971 RFO step: Lambda0=2.225576708D-07 Lambda=-8.75527499D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.858 Iteration 1 RMS(Cart)= 0.03939294 RMS(Int)= 0.00193683 Iteration 2 RMS(Cart)= 0.00159499 RMS(Int)= 0.00086450 Iteration 3 RMS(Cart)= 0.00000380 RMS(Int)= 0.00086449 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63737 0.00059 0.00000 0.00552 0.00451 2.64188 R2 2.25212 -0.00095 0.00000 -0.00405 -0.00405 2.24807 R3 2.78781 0.00271 0.00000 0.01902 0.01843 2.80624 R4 2.63074 0.00126 0.00000 0.00469 0.00462 2.63536 R5 2.25282 -0.00146 0.00000 -0.00494 -0.00402 2.24880 R6 4.56376 -0.00016 0.00000 -0.15061 -0.14988 4.41387 R7 2.79657 0.00211 0.00000 0.01901 0.01983 2.81640 R8 5.04719 0.00009 0.00000 0.01263 0.01296 5.06014 R9 2.95887 -0.00309 0.00000 -0.03179 -0.03056 2.92831 R10 2.03879 0.00004 0.00000 -0.00333 -0.00211 2.03668 R11 2.04947 0.00007 0.00000 -0.00039 -0.00039 2.04908 R12 2.86798 0.00093 0.00000 0.00732 0.00708 2.87506 R13 2.03910 0.00013 0.00000 0.00226 0.00226 2.04136 R14 2.05006 -0.00007 0.00000 0.00087 0.00087 2.05092 R15 2.87361 -0.00087 0.00000 -0.01036 -0.00922 2.86439 R16 5.58529 0.00021 0.00000 -0.16523 -0.16767 5.41762 R17 2.02824 0.00003 0.00000 -0.00034 -0.00034 2.02791 R18 2.64010 -0.00007 0.00000 0.00092 0.00093 2.64103 R19 2.58615 0.00085 0.00000 -0.00235 -0.00233 2.58382 R20 2.02816 0.00004 0.00000 -0.00010 -0.00010 2.02806 R21 2.58704 0.00114 0.00000 0.00855 0.00852 2.59556 R22 2.02636 0.00113 0.00000 0.00562 0.00624 2.03260 R23 4.31085 -0.00022 0.00000 0.02852 0.02756 4.33842 R24 4.74446 -0.00016 0.00000 -0.02969 -0.02909 4.71537 R25 5.03406 0.00000 0.00000 0.03717 0.03672 5.07078 R26 2.02859 0.00024 0.00000 0.00132 0.00121 2.02980 R27 4.23562 0.00025 0.00000 -0.03723 -0.03739 4.19823 R28 4.70868 0.00023 0.00000 -0.00220 -0.00228 4.70640 R29 4.93977 0.00030 0.00000 -0.04086 -0.04023 4.89955 R30 2.01036 -0.00056 0.00000 -0.00199 -0.00173 2.00863 R31 2.59691 -0.00137 0.00000 -0.00024 -0.00076 2.59615 R32 2.00891 0.00030 0.00000 0.00000 0.00056 2.00947 A1 2.13219 -0.00052 0.00000 -0.00232 -0.00211 2.13007 A2 1.85845 0.00092 0.00000 0.00528 0.00485 1.86330 A3 2.29246 -0.00040 0.00000 -0.00290 -0.00269 2.28977 A4 2.13532 -0.00031 0.00000 -0.00200 -0.00123 2.13409 A5 1.46445 -0.00029 0.00000 -0.08016 -0.07978 1.38468 A6 1.85906 0.00108 0.00000 0.00639 0.00584 1.86490 A7 2.28860 -0.00078 0.00000 -0.00456 -0.00485 2.28375 A8 1.92797 -0.00163 0.00000 -0.00725 -0.00672 1.92125 A9 1.94671 0.00014 0.00000 -0.01251 -0.00969 1.93702 A10 1.89357 0.00007 0.00000 0.00985 0.00941 1.90298 A11 1.96732 -0.00031 0.00000 -0.00384 -0.00547 1.96185 A12 1.85572 -0.00016 0.00000 -0.00040 -0.00074 1.85498 A13 1.94289 0.00013 0.00000 0.00202 0.00001 1.94291 A14 1.85082 0.00013 0.00000 0.00649 0.00800 1.85882 A15 1.94606 -0.00002 0.00000 0.00390 0.00443 1.95049 A16 1.89890 -0.00067 0.00000 -0.00394 -0.00391 1.89499 A17 1.96283 0.00062 0.00000 0.00586 0.00497 1.96779 A18 1.85231 0.00035 0.00000 0.00605 0.00589 1.85821 A19 1.94960 -0.00051 0.00000 -0.01379 -0.01386 1.93574 A20 1.84726 0.00023 0.00000 0.00205 0.00268 1.84994 A21 1.85171 0.00043 0.00000 0.07428 0.07292 1.92463 A22 2.15937 -0.00005 0.00000 0.03193 0.02735 2.18672 A23 0.89001 -0.00006 0.00000 0.01909 0.01928 0.90929 A24 1.33171 0.00000 0.00000 0.04824 0.04824 1.37995 A25 2.07802 0.00055 0.00000 0.00940 0.00945 2.08747 A26 2.09470 0.00016 0.00000 0.00770 0.00760 2.10230 A27 2.08167 -0.00065 0.00000 -0.01195 -0.01213 2.06954 A28 2.08016 0.00041 0.00000 0.00523 0.00522 2.08538 A29 2.07946 -0.00075 0.00000 -0.00232 -0.00250 2.07696 A30 2.09500 0.00036 0.00000 -0.00133 -0.00116 2.09384 A31 2.08269 0.00073 0.00000 0.00519 0.00509 2.08779 A32 2.03342 -0.00067 0.00000 -0.01830 -0.01736 2.01606 A33 1.71665 -0.00019 0.00000 -0.00550 -0.00667 1.70998 A34 2.14426 -0.00030 0.00000 -0.00643 -0.00805 2.13620 A35 2.09076 0.00003 0.00000 0.01121 0.01053 2.10129 A36 1.63960 0.00023 0.00000 0.00600 0.00653 1.64613 A37 1.49546 -0.00006 0.00000 0.01567 0.01645 1.51191 A38 1.43843 0.00011 0.00000 -0.00154 -0.00165 1.43678 A39 2.08152 0.00056 0.00000 0.01416 0.01451 2.09604 A40 2.02682 -0.00021 0.00000 -0.00553 -0.00535 2.02147 A41 1.72756 -0.00028 0.00000 -0.01361 -0.01455 1.71301 A42 2.15742 -0.00022 0.00000 -0.01115 -0.01220 2.14522 A43 2.09698 -0.00030 0.00000 -0.00492 -0.00531 2.09167 A44 1.64803 0.00020 0.00000 0.00884 0.00880 1.65683 A45 1.50424 -0.00009 0.00000 -0.00639 -0.00618 1.49806 A46 1.42185 0.00005 0.00000 0.00619 0.00646 1.42832 A47 1.68171 0.00009 0.00000 0.01541 0.01491 1.69662 A48 1.53916 -0.00025 0.00000 0.02025 0.01983 1.55898 A49 2.09629 0.00013 0.00000 0.00299 0.00257 2.09886 A50 1.88833 -0.00014 0.00000 -0.00089 -0.00030 1.88803 A51 1.86521 -0.00007 0.00000 -0.00122 -0.00210 1.86310 A52 1.30560 0.00023 0.00000 -0.03132 -0.03083 1.27477 A53 2.27421 0.00020 0.00000 -0.00378 -0.00457 2.26964 A54 2.21149 -0.00006 0.00000 0.00667 0.00642 2.21790 A55 1.67961 0.00015 0.00000 0.00464 0.00406 1.68367 A56 1.53079 0.00008 0.00000 -0.01074 -0.01079 1.52000 A57 1.88347 -0.00026 0.00000 -0.00450 -0.00524 1.87822 A58 2.08662 0.00021 0.00000 -0.00637 -0.00598 2.08064 A59 0.81352 0.00020 0.00000 0.02816 0.02820 0.84172 A60 0.92168 0.00013 0.00000 0.03083 0.03101 0.95269 A61 1.74375 -0.00031 0.00000 -0.04812 -0.04889 1.69486 A62 2.21306 0.00018 0.00000 0.05781 0.05779 2.27085 A63 1.88665 -0.00015 0.00000 -0.00520 -0.00523 1.88142 A64 2.30554 -0.00012 0.00000 -0.00058 -0.00110 2.30444 A65 1.31690 0.00003 0.00000 0.02412 0.02404 1.34094 A66 2.20739 0.00010 0.00000 0.00187 0.00236 2.20975 D1 3.04171 0.00011 0.00000 -0.00032 0.00000 3.04171 D2 -0.11266 -0.00007 0.00000 0.00373 0.00346 -0.10921 D3 -1.85775 0.00021 0.00000 -0.02735 -0.02612 -1.88387 D4 -2.24194 0.00006 0.00000 -0.02694 -0.02595 -2.26789 D5 2.79775 -0.00003 0.00000 -0.00195 -0.00139 2.79636 D6 0.06415 0.00014 0.00000 -0.02286 -0.02259 0.04156 D7 1.26943 0.00001 0.00000 -0.02275 -0.02221 1.24722 D8 0.88525 -0.00014 0.00000 -0.02234 -0.02205 0.86320 D9 -0.35825 -0.00023 0.00000 0.00264 0.00251 -0.35574 D10 -3.09185 -0.00006 0.00000 -0.01826 -0.01869 -3.11054 D11 -3.04546 -0.00014 0.00000 0.00715 0.00662 -3.03885 D12 1.75949 -0.00051 0.00000 -0.02916 -0.03161 1.72789 D13 0.11562 0.00007 0.00000 0.01563 0.01570 0.13132 D14 -1.77236 -0.00104 0.00000 -0.10494 -0.10892 -1.88129 D15 1.87048 -0.00026 0.00000 -0.03538 -0.03568 1.83480 D16 2.26273 -0.00026 0.00000 -0.03665 -0.03709 2.22564 D17 -0.07257 -0.00010 0.00000 -0.03048 -0.03033 -0.10290 D18 -2.76661 -0.00023 0.00000 -0.01348 -0.01415 -2.78077 D19 -1.24925 -0.00004 0.00000 -0.02592 -0.02560 -1.27485 D20 -0.85700 -0.00003 0.00000 -0.02720 -0.02702 -0.88401 D21 3.09089 0.00013 0.00000 -0.02102 -0.02026 3.07063 D22 0.39685 0.00000 0.00000 -0.00402 -0.00408 0.39277 D23 -0.00153 -0.00028 0.00000 0.08204 0.08296 0.08143 D24 2.03549 -0.00028 0.00000 0.08927 0.09032 2.12581 D25 -2.20706 -0.00006 0.00000 0.09275 0.09407 -2.11299 D26 -2.03982 -0.00021 0.00000 0.08369 0.08373 -1.95609 D27 -0.00280 -0.00021 0.00000 0.09092 0.09110 0.08830 D28 2.03783 0.00001 0.00000 0.09441 0.09484 2.13268 D29 2.19908 -0.00024 0.00000 0.07162 0.07104 2.27012 D30 -2.04708 -0.00024 0.00000 0.07886 0.07840 -1.96868 D31 -0.00644 -0.00003 0.00000 0.08234 0.08215 0.07570 D32 1.45040 -0.00029 0.00000 0.07543 0.07717 1.52757 D33 1.83421 -0.00028 0.00000 0.12424 0.12339 1.95760 D34 1.49074 -0.00022 0.00000 0.02393 0.02338 1.51412 D35 -2.77163 -0.00022 0.00000 0.08025 0.08279 -2.68884 D36 -2.38783 -0.00021 0.00000 0.12906 0.12901 -2.25882 D37 -2.73130 -0.00015 0.00000 0.02876 0.02900 -2.70229 D38 -0.76358 -0.00008 0.00000 0.08875 0.09188 -0.67170 D39 -0.37977 -0.00007 0.00000 0.13756 0.13810 -0.24167 D40 -0.72324 -0.00002 0.00000 0.03726 0.03809 -0.68515 D41 0.57935 0.00010 0.00000 -0.06519 -0.06564 0.51371 D42 -2.97487 0.00013 0.00000 -0.05721 -0.05725 -3.03212 D43 -1.17051 -0.00011 0.00000 -0.07115 -0.07093 -1.24144 D44 -1.27617 -0.00008 0.00000 -0.05948 -0.05955 -1.33572 D45 2.78201 0.00014 0.00000 -0.08338 -0.08283 2.69918 D46 -0.77221 0.00018 0.00000 -0.07540 -0.07443 -0.84664 D47 1.03216 -0.00007 0.00000 -0.08935 -0.08811 0.94404 D48 0.92650 -0.00004 0.00000 -0.07768 -0.07674 0.84976 D49 -1.49009 0.00009 0.00000 -0.07916 -0.07913 -1.56922 D50 1.23888 0.00013 0.00000 -0.07118 -0.07074 1.16813 D51 3.04324 -0.00012 0.00000 -0.08513 -0.08442 2.95882 D52 2.93758 -0.00008 0.00000 -0.07345 -0.07305 2.86454 D53 -0.56957 -0.00006 0.00000 -0.05932 -0.05906 -0.62863 D54 2.98222 -0.00029 0.00000 -0.05704 -0.05704 2.92517 D55 1.16419 0.00027 0.00000 -0.05431 -0.05415 1.11003 D56 1.26436 0.00023 0.00000 -0.03782 -0.03779 1.22657 D57 -2.77319 -0.00011 0.00000 -0.05814 -0.05780 -2.83099 D58 0.77859 -0.00034 0.00000 -0.05586 -0.05578 0.72281 D59 -1.03943 0.00022 0.00000 -0.05312 -0.05289 -1.09233 D60 -0.93926 0.00018 0.00000 -0.03664 -0.03653 -0.97579 D61 1.50162 -0.00040 0.00000 -0.05960 -0.05939 1.44224 D62 -1.22978 -0.00063 0.00000 -0.05732 -0.05737 -1.28715 D63 -3.04781 -0.00007 0.00000 -0.05458 -0.05448 -3.10229 D64 -2.94764 -0.00011 0.00000 -0.03810 -0.03812 -2.98575 D65 -2.16092 0.00000 0.00000 0.05327 0.05120 -2.10971 D66 -1.62675 -0.00001 0.00000 0.04446 0.04265 -1.58410 D67 2.27934 -0.00007 0.00000 0.01788 0.01694 2.29628 D68 -1.34802 -0.00014 0.00000 0.03250 0.03110 -1.31692 D69 0.61193 0.00003 0.00000 -0.04089 -0.03995 0.57198 D70 1.14610 0.00002 0.00000 -0.04970 -0.04851 1.09759 D71 -1.23099 -0.00004 0.00000 -0.07628 -0.07422 -1.30521 D72 1.42483 -0.00011 0.00000 -0.06166 -0.06006 1.36477 D73 -0.00079 0.00001 0.00000 0.01069 0.01043 0.00964 D74 -2.88811 -0.00013 0.00000 0.00397 0.00370 -2.88442 D75 2.88545 0.00028 0.00000 0.03425 0.03390 2.91935 D76 -0.00187 0.00014 0.00000 0.02753 0.02717 0.02529 D77 -2.78735 0.00003 0.00000 0.02044 0.01958 -2.76778 D78 -0.06955 0.00011 0.00000 0.01106 0.01082 -0.05873 D79 1.71773 -0.00002 0.00000 0.02233 0.02250 1.74023 D80 1.30425 0.00020 0.00000 0.01650 0.01690 1.32115 D81 0.61207 -0.00030 0.00000 -0.00356 -0.00434 0.60774 D82 -2.95331 -0.00022 0.00000 -0.01294 -0.01310 -2.96640 D83 -1.16603 -0.00035 0.00000 -0.00168 -0.00142 -1.16744 D84 -1.57951 -0.00013 0.00000 -0.00751 -0.00702 -1.58653 D85 -0.61254 0.00016 0.00000 0.00865 0.00914 -0.60340 D86 2.95849 0.00010 0.00000 0.00025 0.00016 2.95865 D87 1.18300 0.00007 0.00000 0.00098 0.00048 1.18348 D88 1.59999 0.00003 0.00000 -0.00407 -0.00470 1.59528 D89 2.78553 0.00002 0.00000 0.00091 0.00143 2.78696 D90 0.07337 -0.00005 0.00000 -0.00750 -0.00755 0.06582 D91 -1.70212 -0.00007 0.00000 -0.00677 -0.00723 -1.70935 D92 -1.28513 -0.00012 0.00000 -0.01182 -0.01242 -1.29755 D93 0.84298 -0.00016 0.00000 -0.03314 -0.03275 0.81023 D94 -1.09828 -0.00003 0.00000 -0.03758 -0.03745 -1.13573 D95 2.94477 0.00061 0.00000 -0.02747 -0.02729 2.91747 D96 1.00350 0.00074 0.00000 -0.03191 -0.03199 0.97152 D97 -0.84275 0.00016 0.00000 -0.02542 -0.02436 -0.86712 D98 -0.41334 0.00013 0.00000 0.02318 0.02319 -0.39015 D99 1.09764 -0.00010 0.00000 -0.02972 -0.02972 1.06792 D100 -2.94710 -0.00041 0.00000 -0.03952 -0.03856 -2.98566 D101 -2.51769 -0.00043 0.00000 0.00908 0.00899 -2.50869 D102 -1.00671 -0.00066 0.00000 -0.04382 -0.04391 -1.05062 D103 0.00500 -0.00002 0.00000 0.03234 0.03187 0.03688 D104 -0.96574 0.00011 0.00000 0.04745 0.04705 -0.91869 D105 -1.79347 -0.00002 0.00000 0.03107 0.03155 -1.76192 D106 -1.80346 0.00019 0.00000 0.05283 0.05336 -1.75010 D107 2.65940 0.00015 0.00000 0.01093 0.01117 2.67057 D108 1.79906 0.00000 0.00000 0.04877 0.04762 1.84668 D109 0.82831 0.00013 0.00000 0.06388 0.06280 0.89112 D110 0.00058 0.00000 0.00000 0.04751 0.04730 0.04788 D111 -0.00940 0.00021 0.00000 0.06927 0.06911 0.05971 D112 -1.82973 0.00017 0.00000 0.02736 0.02692 -1.80281 D113 1.81310 -0.00039 0.00000 0.05818 0.05724 1.87034 D114 0.84236 -0.00026 0.00000 0.07330 0.07242 0.91478 D115 0.01463 -0.00040 0.00000 0.05692 0.05691 0.07154 D116 0.00464 -0.00018 0.00000 0.07868 0.07872 0.08337 D117 -1.81569 -0.00023 0.00000 0.03678 0.03653 -1.77915 D118 -2.69415 0.00011 0.00000 0.01096 0.01014 -2.68401 D119 2.61829 0.00024 0.00000 0.02607 0.02532 2.64361 D120 1.79056 0.00011 0.00000 0.00969 0.00981 1.80038 D121 1.78058 0.00032 0.00000 0.03145 0.03163 1.81220 D122 -0.03975 0.00028 0.00000 -0.01045 -0.01057 -0.05032 Item Value Threshold Converged? Maximum Force 0.003094 0.000450 NO RMS Force 0.000488 0.000300 NO Maximum Displacement 0.201425 0.001800 NO RMS Displacement 0.039291 0.001200 NO Predicted change in Energy=-4.055367D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.970836 -0.436542 2.694625 2 6 0 2.115751 1.763498 3.308496 3 8 0 1.635824 0.875316 2.346395 4 8 0 1.864610 2.926392 3.281303 5 8 0 1.580273 -1.373558 2.074405 6 6 0 4.682141 1.475379 2.007611 7 6 0 4.680109 -0.029299 1.637224 8 1 0 3.775788 1.955535 1.676628 9 1 0 5.495031 1.967107 1.484941 10 1 0 3.813785 -0.295792 1.049528 11 1 0 5.547167 -0.233923 1.017371 12 6 0 5.600390 -0.546127 3.895936 13 1 0 5.981481 -1.274130 4.586133 14 6 0 5.669060 0.812242 4.217381 15 1 0 6.110734 1.113124 5.148058 16 6 0 4.810412 -0.931204 2.848481 17 1 0 4.607186 -1.972986 2.674357 18 6 0 4.920318 1.706796 3.492340 19 1 0 4.828774 2.722993 3.828057 20 6 0 2.848153 -0.351578 3.889745 21 1 0 2.977385 -1.197327 4.520469 22 6 0 2.963399 0.970875 4.243625 23 1 0 3.158781 1.352199 5.216850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288670 0.000000 3 O 1.398023 1.394574 0.000000 4 O 3.415376 1.190014 2.265680 0.000000 5 O 1.189627 3.413332 2.265944 4.475156 0.000000 6 C 3.388010 2.891656 3.123283 3.415583 4.212184 7 C 2.936683 3.547281 3.254063 4.400697 3.406926 8 H 3.164839 2.335722 2.488957 2.677713 4.007665 9 H 4.434052 3.845301 4.102144 4.162583 5.180043 10 H 2.474392 3.496703 2.792288 4.377507 2.683380 11 H 3.955298 4.584055 4.277303 5.354829 4.260556 12 C 3.824764 4.221630 4.487690 5.137335 4.490430 13 H 4.512719 5.079705 5.340532 6.024582 5.068461 14 C 4.189881 3.789058 4.446522 4.451933 5.107666 15 H 5.055645 4.445994 5.284949 4.980189 6.012987 16 C 2.886443 3.838519 3.686952 4.873000 3.350920 17 H 3.051461 4.535492 4.129089 5.647478 3.143479 18 C 3.732250 2.811158 3.576654 3.296862 4.759730 19 H 4.408531 2.924221 3.975445 3.021023 5.514508 20 C 1.484997 2.312532 2.314506 3.476009 2.438734 21 H 2.219378 3.313272 3.289717 4.447343 2.822447 22 C 2.316334 1.490377 2.317557 2.440788 3.480649 23 H 3.312465 2.213344 3.284255 2.810570 4.449315 6 7 8 9 10 6 C 0.000000 7 C 1.549596 0.000000 8 H 1.077764 2.181494 0.000000 9 H 1.084329 2.161695 1.729934 0.000000 10 H 2.192947 1.080242 2.337343 2.852523 0.000000 11 H 2.156515 1.085300 2.892426 2.250749 1.734784 12 C 2.914693 2.493152 3.809568 3.484299 3.369965 13 H 3.987087 3.455320 4.874530 4.512166 4.261881 14 C 2.509351 2.888499 3.368534 2.971570 3.834720 15 H 3.469079 3.959517 4.267605 3.811404 4.904994 16 C 2.552481 1.515769 3.282827 3.275386 2.152498 17 H 3.513032 2.204287 4.137628 4.210381 2.466279 18 C 1.521414 2.552094 2.160702 2.104212 3.346955 19 H 2.211801 3.520933 2.515237 2.550579 4.226523 20 C 3.200580 2.921263 3.328838 4.262082 3.000398 21 H 4.045245 3.546359 4.320350 5.056344 3.682358 22 C 2.865023 3.277311 2.866881 3.874529 3.539754 23 H 3.554576 4.127554 3.643883 4.445595 4.528960 11 12 13 14 15 11 H 0.000000 12 C 2.895935 0.000000 13 H 3.742555 1.073122 0.000000 14 C 3.368884 1.397572 2.141619 0.000000 15 H 4.381177 2.140414 2.455900 1.073203 0.000000 16 C 2.093317 1.367301 2.123308 2.377134 3.340384 17 H 2.579439 2.124767 2.456008 3.356485 4.231303 18 C 3.206992 2.387687 3.347890 1.373509 2.123896 19 H 4.142390 3.359635 4.228523 2.123352 2.444893 20 C 3.943228 2.759111 3.339731 3.069094 3.791192 21 H 4.450126 2.773853 3.005796 3.372735 3.943340 22 C 4.305358 3.062010 3.777060 2.710434 3.277797 23 H 5.084859 3.363021 3.906795 2.755357 2.962417 16 17 18 19 20 16 C 0.000000 17 H 1.075607 0.000000 18 C 2.717661 3.782584 0.000000 19 H 3.783261 4.840697 1.074124 0.000000 20 C 2.295790 2.683343 2.947660 3.657821 0.000000 21 H 2.495266 2.581866 3.642248 4.390443 1.062923 22 C 2.995961 3.718999 2.221608 2.592729 1.373824 23 H 3.681166 4.429335 2.490519 2.568404 2.181869 21 22 23 21 H 0.000000 22 C 2.185849 0.000000 23 H 2.649138 1.063367 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.385030 1.190889 -0.223300 2 6 0 -1.499223 -1.094733 -0.193265 3 8 0 -1.975911 0.080459 0.386843 4 8 0 -1.934174 -2.165395 0.090697 5 8 0 -1.713173 2.303995 0.038480 6 6 0 0.843888 -0.726061 1.460695 7 6 0 1.024362 0.812232 1.412414 8 1 0 -0.168134 -0.987867 1.723080 9 1 0 1.475488 -1.131811 2.243139 10 1 0 0.130447 1.330322 1.727727 11 1 0 1.804839 1.090914 2.113178 12 6 0 2.358299 0.550607 -0.677555 13 1 0 2.954399 1.001919 -1.447344 14 6 0 2.258483 -0.841694 -0.608699 15 1 0 2.786858 -1.445043 -1.321829 16 6 0 1.485609 1.305912 0.055547 17 1 0 1.426789 2.369296 -0.095063 18 6 0 1.271980 -1.401080 0.166173 19 1 0 1.072968 -2.454518 0.099805 20 6 0 -0.356067 0.668805 -1.158115 21 1 0 0.004067 1.276867 -1.952074 22 6 0 -0.399660 -0.703806 -1.120283 23 1 0 -0.117503 -1.368978 -1.900465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2081474 0.8962862 0.6838061 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 824.1036660290 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) = -605.603017427 A.U. after 13 cycles Convg = 0.7734D-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 0.001632299 0.001879695 0.004093343 2 6 0.002388882 -0.001737856 0.001121030 3 8 0.000741799 -0.000490947 0.002373764 4 8 -0.000686059 0.001311090 0.000713587 5 8 -0.000348682 -0.002210873 -0.001683651 6 6 -0.000525433 0.003071021 0.001178047 7 6 -0.000112980 -0.002436172 -0.001716707 8 1 0.001519877 0.001245779 -0.000824955 9 1 0.000432612 -0.000395308 0.000278549 10 1 0.000351759 0.000324222 -0.000036960 11 1 -0.000318328 -0.000651677 -0.000114538 12 6 -0.000197984 0.001195537 0.000224424 13 1 -0.000362605 0.000105252 0.000081835 14 6 -0.000301744 0.001715011 -0.001085765 15 1 -0.000186487 0.000059292 0.000000444 16 6 -0.000767560 -0.003567545 -0.001712079 17 1 0.000189163 0.000929563 0.001406147 18 6 0.000414847 -0.000009267 0.000710266 19 1 0.000574073 0.000216868 -0.000307900 20 6 0.001822516 -0.000272191 -0.003135017 21 1 -0.001622512 0.000298216 0.000285119 22 6 -0.004660563 -0.000311153 -0.002170332 23 1 0.000023109 -0.000268557 0.000321348 ------------------------------------------------------------------- Cartesian Forces: Max 0.004660563 RMS 0.001447385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003831543 RMS 0.000590124 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04550 -0.00044 0.00056 0.00389 0.00524 Eigenvalues --- 0.00915 0.01035 0.01211 0.01447 0.01479 Eigenvalues --- 0.01622 0.01783 0.01882 0.02070 0.02409 Eigenvalues --- 0.02433 0.02945 0.03153 0.03232 0.03399 Eigenvalues --- 0.03626 0.04081 0.04203 0.04320 0.04574 Eigenvalues --- 0.05735 0.06139 0.06471 0.06843 0.07178 Eigenvalues --- 0.07298 0.08651 0.09294 0.10604 0.13154 Eigenvalues --- 0.14026 0.14162 0.14962 0.17073 0.17583 Eigenvalues --- 0.19130 0.19604 0.21373 0.22800 0.24567 Eigenvalues --- 0.25757 0.29616 0.29847 0.30618 0.31505 Eigenvalues --- 0.31602 0.32975 0.39949 0.40171 0.40231 Eigenvalues --- 0.40492 0.40867 0.42652 0.46902 0.51142 Eigenvalues --- 0.57343 0.65538 0.75093 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R24 R29 1 -0.45089 -0.37053 -0.31205 -0.26822 -0.24157 R28 D77 D107 D89 D118 1 -0.18298 0.13220 -0.12981 -0.12942 0.11789 RFO step: Lambda0=3.712423407D-07 Lambda=-9.38284741D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.567 Iteration 1 RMS(Cart)= 0.01942949 RMS(Int)= 0.00062133 Iteration 2 RMS(Cart)= 0.00046050 RMS(Int)= 0.00037477 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00037477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64188 -0.00026 0.00000 0.00045 0.00005 2.64193 R2 2.24807 0.00273 0.00000 -0.00041 -0.00041 2.24766 R3 2.80624 -0.00355 0.00000 0.00036 0.00027 2.80651 R4 2.63536 -0.00088 0.00000 0.00032 0.00014 2.63550 R5 2.24880 0.00122 0.00000 0.00019 -0.00092 2.24788 R6 4.41387 0.00073 0.00000 0.16628 0.16668 4.58055 R7 2.81640 -0.00322 0.00000 0.00058 0.00024 2.81664 R8 5.06014 0.00030 0.00000 0.14784 0.14814 5.20828 R9 2.92831 0.00383 0.00000 -0.00054 -0.00008 2.92823 R10 2.03668 -0.00039 0.00000 0.00078 0.00131 2.03798 R11 2.04908 0.00001 0.00000 0.00053 0.00053 2.04961 R12 2.87506 -0.00045 0.00000 -0.00052 -0.00051 2.87455 R13 2.04136 -0.00034 0.00000 -0.00119 -0.00119 2.04017 R14 2.05092 -0.00007 0.00000 -0.00024 -0.00024 2.05069 R15 2.86439 0.00089 0.00000 0.00076 0.00090 2.86529 R16 5.41762 0.00032 0.00000 0.15748 0.15717 5.57479 R17 2.02791 -0.00015 0.00000 0.00008 0.00008 2.02799 R18 2.64103 0.00043 0.00000 0.00045 0.00032 2.64134 R19 2.58382 0.00068 0.00000 -0.00016 -0.00027 2.58356 R20 2.02806 -0.00006 0.00000 0.00012 0.00012 2.02818 R21 2.59556 -0.00199 0.00000 -0.00025 -0.00027 2.59528 R22 2.03260 -0.00104 0.00000 -0.00062 -0.00042 2.03218 R23 4.33842 -0.00008 0.00000 -0.00887 -0.00923 4.32919 R24 4.71537 0.00020 0.00000 -0.00111 -0.00108 4.71428 R25 5.07078 -0.00047 0.00000 -0.01359 -0.01381 5.05698 R26 2.02980 -0.00032 0.00000 -0.00011 -0.00021 2.02959 R27 4.19823 0.00034 0.00000 0.01456 0.01468 4.21291 R28 4.70640 0.00035 0.00000 0.01013 0.01032 4.71672 R29 4.89955 0.00057 0.00000 0.00736 0.00772 4.90726 R30 2.00863 -0.00043 0.00000 0.00041 0.00053 2.00916 R31 2.59615 0.00026 0.00000 -0.00068 -0.00063 2.59552 R32 2.00947 0.00012 0.00000 -0.00101 -0.00088 2.00859 A1 2.13007 0.00053 0.00000 -0.00036 -0.00033 2.12974 A2 1.86330 -0.00072 0.00000 0.00086 0.00081 1.86411 A3 2.28977 0.00019 0.00000 -0.00051 -0.00049 2.28928 A4 2.13409 0.00042 0.00000 0.00065 0.00013 2.13423 A5 1.38468 0.00027 0.00000 -0.00240 -0.00184 1.38284 A6 1.86490 -0.00091 0.00000 -0.00160 -0.00124 1.86366 A7 2.28375 0.00050 0.00000 0.00107 0.00122 2.28497 A8 1.92125 0.00085 0.00000 -0.00006 -0.00019 1.92106 A9 1.93702 -0.00013 0.00000 0.00144 0.00255 1.93957 A10 1.90298 -0.00003 0.00000 -0.00465 -0.00479 1.89819 A11 1.96185 0.00026 0.00000 0.00516 0.00413 1.96598 A12 1.85498 0.00026 0.00000 -0.00138 -0.00196 1.85302 A13 1.94291 -0.00013 0.00000 0.00809 0.00785 1.95076 A14 1.85882 -0.00023 0.00000 -0.00986 -0.00909 1.84974 A15 1.95049 0.00019 0.00000 0.00150 0.00162 1.95211 A16 1.89499 0.00053 0.00000 0.00005 0.00006 1.89505 A17 1.96779 -0.00090 0.00000 -0.00180 -0.00202 1.96577 A18 1.85821 -0.00030 0.00000 -0.00353 -0.00356 1.85464 A19 1.93574 0.00047 0.00000 -0.00005 0.00000 1.93574 A20 1.84994 0.00003 0.00000 0.00383 0.00392 1.85386 A21 1.92463 -0.00070 0.00000 -0.06033 -0.06000 1.86463 A22 2.18672 -0.00033 0.00000 -0.05569 -0.05600 2.13072 A23 0.90929 -0.00035 0.00000 -0.02826 -0.02760 0.88169 A24 1.37995 0.00006 0.00000 -0.04270 -0.04290 1.33705 A25 2.08747 -0.00040 0.00000 -0.00194 -0.00185 2.08562 A26 2.10230 -0.00039 0.00000 -0.00181 -0.00178 2.10052 A27 2.06954 0.00075 0.00000 0.00181 0.00166 2.07119 A28 2.08538 -0.00011 0.00000 -0.00120 -0.00117 2.08421 A29 2.07696 0.00037 0.00000 -0.00064 -0.00069 2.07626 A30 2.09384 -0.00031 0.00000 0.00114 0.00119 2.09503 A31 2.08779 -0.00069 0.00000 0.00473 0.00466 2.09245 A32 2.01606 0.00091 0.00000 -0.00151 -0.00132 2.01474 A33 1.70998 0.00043 0.00000 -0.00885 -0.00917 1.70081 A34 2.13620 0.00029 0.00000 -0.01113 -0.01151 2.12469 A35 2.10129 -0.00014 0.00000 -0.00070 -0.00080 2.10048 A36 1.64613 -0.00072 0.00000 0.00559 0.00579 1.65192 A37 1.51191 -0.00022 0.00000 0.01237 0.01252 1.52442 A38 1.43678 -0.00024 0.00000 -0.00879 -0.00876 1.42802 A39 2.09604 0.00009 0.00000 -0.00999 -0.00975 2.08629 A40 2.02147 -0.00010 0.00000 0.00313 0.00309 2.02456 A41 1.71301 0.00016 0.00000 0.02220 0.02190 1.73491 A42 2.14522 0.00015 0.00000 0.02351 0.02303 2.16825 A43 2.09167 -0.00008 0.00000 0.00392 0.00375 2.09542 A44 1.65683 -0.00018 0.00000 -0.01117 -0.01116 1.64567 A45 1.49806 -0.00020 0.00000 -0.01757 -0.01746 1.48059 A46 1.42832 0.00024 0.00000 0.00446 0.00458 1.43290 A47 1.69662 -0.00031 0.00000 0.01022 0.01012 1.70674 A48 1.55898 0.00008 0.00000 0.01516 0.01501 1.57399 A49 2.09886 -0.00047 0.00000 -0.00241 -0.00262 2.09624 A50 1.88803 0.00023 0.00000 -0.00194 -0.00176 1.88628 A51 1.86310 0.00036 0.00000 0.00072 0.00054 1.86364 A52 1.27477 -0.00005 0.00000 -0.00293 -0.00277 1.27199 A53 2.26964 0.00015 0.00000 0.00153 0.00133 2.27097 A54 2.21790 0.00007 0.00000 -0.00162 -0.00166 2.21624 A55 1.68367 -0.00024 0.00000 -0.01339 -0.01324 1.67043 A56 1.52000 -0.00026 0.00000 -0.01885 -0.01850 1.50150 A57 1.87822 0.00059 0.00000 0.00242 0.00201 1.88023 A58 2.08064 -0.00020 0.00000 0.00442 0.00457 2.08521 A59 0.84172 -0.00027 0.00000 -0.02220 -0.02229 0.81943 A60 0.95269 -0.00033 0.00000 -0.02150 -0.02151 0.93118 A61 1.69486 0.00047 0.00000 -0.00448 -0.00437 1.69049 A62 2.27085 -0.00023 0.00000 -0.00885 -0.00941 2.26144 A63 1.88142 0.00014 0.00000 -0.00095 -0.00107 1.88035 A64 2.30444 0.00001 0.00000 -0.00168 -0.00197 2.30247 A65 1.34094 0.00008 0.00000 0.00574 0.00576 1.34670 A66 2.20975 -0.00035 0.00000 0.00071 0.00085 2.21060 D1 3.04171 0.00011 0.00000 -0.00527 -0.00521 3.03650 D2 -0.10921 0.00013 0.00000 -0.00619 -0.00621 -0.11542 D3 -1.88387 -0.00034 0.00000 0.00355 0.00372 -1.88015 D4 -2.26789 -0.00028 0.00000 0.00020 0.00034 -2.26755 D5 2.79636 -0.00037 0.00000 -0.00638 -0.00627 2.79008 D6 0.04156 -0.00001 0.00000 0.00789 0.00788 0.04943 D7 1.24722 -0.00032 0.00000 0.00252 0.00260 1.24982 D8 0.86320 -0.00025 0.00000 -0.00083 -0.00078 0.86242 D9 -0.35574 -0.00035 0.00000 -0.00741 -0.00740 -0.36313 D10 -3.11054 0.00001 0.00000 0.00685 0.00675 -3.10378 D11 -3.03885 0.00024 0.00000 0.00620 0.00626 -3.03259 D12 1.72789 0.00075 0.00000 0.00866 0.00827 1.73615 D13 0.13132 -0.00022 0.00000 0.00217 0.00224 0.13356 D14 -1.88129 0.00099 0.00000 0.01616 0.01626 -1.86503 D15 1.83480 0.00046 0.00000 -0.00280 -0.00301 1.83179 D16 2.22564 0.00030 0.00000 -0.00580 -0.00599 2.21964 D17 -0.10290 0.00026 0.00000 0.00278 0.00272 -0.10018 D18 -2.78077 0.00028 0.00000 -0.01139 -0.01154 -2.79231 D19 -1.27485 -0.00005 0.00000 -0.00729 -0.00747 -1.28232 D20 -0.88401 -0.00021 0.00000 -0.01029 -0.01045 -0.89447 D21 3.07063 -0.00026 0.00000 -0.00171 -0.00174 3.06889 D22 0.39277 -0.00023 0.00000 -0.01588 -0.01600 0.37676 D23 0.08143 0.00018 0.00000 -0.07290 -0.07291 0.00852 D24 2.12581 0.00026 0.00000 -0.07631 -0.07629 2.04952 D25 -2.11299 0.00011 0.00000 -0.07261 -0.07260 -2.18560 D26 -1.95609 -0.00004 0.00000 -0.06924 -0.06911 -2.02520 D27 0.08830 0.00004 0.00000 -0.07266 -0.07249 0.01581 D28 2.13268 -0.00011 0.00000 -0.06895 -0.06880 2.06387 D29 2.27012 0.00010 0.00000 -0.05713 -0.05724 2.21288 D30 -1.96868 0.00018 0.00000 -0.06054 -0.06062 -2.02930 D31 0.07570 0.00003 0.00000 -0.05684 -0.05694 0.01876 D32 1.52757 0.00003 0.00000 -0.01229 -0.01261 1.51496 D33 1.95760 -0.00002 0.00000 -0.04957 -0.04763 1.90996 D34 1.51412 0.00002 0.00000 -0.00497 -0.00515 1.50897 D35 -2.68884 0.00008 0.00000 -0.01791 -0.01814 -2.70699 D36 -2.25882 0.00002 0.00000 -0.05519 -0.05317 -2.31199 D37 -2.70229 0.00007 0.00000 -0.01059 -0.01068 -2.71298 D38 -0.67170 -0.00011 0.00000 -0.02630 -0.02608 -0.69778 D39 -0.24167 -0.00017 0.00000 -0.06357 -0.06111 -0.30278 D40 -0.68515 -0.00013 0.00000 -0.01898 -0.01862 -0.70377 D41 0.51371 0.00021 0.00000 0.04615 0.04607 0.55977 D42 -3.03212 -0.00003 0.00000 0.03959 0.03960 -2.99252 D43 -1.24144 0.00030 0.00000 0.04823 0.04843 -1.19301 D44 -1.33572 0.00030 0.00000 0.06110 0.06138 -1.27433 D45 2.69918 0.00014 0.00000 0.05833 0.05893 2.75811 D46 -0.84664 -0.00011 0.00000 0.05177 0.05247 -0.79418 D47 0.94404 0.00023 0.00000 0.06041 0.06129 1.00534 D48 0.84976 0.00023 0.00000 0.07328 0.07425 0.92401 D49 -1.56922 0.00024 0.00000 0.05519 0.05537 -1.51386 D50 1.16813 0.00000 0.00000 0.04863 0.04890 1.21704 D51 2.95882 0.00033 0.00000 0.05727 0.05773 3.01655 D52 2.86454 0.00033 0.00000 0.07014 0.07068 2.93522 D53 -0.62863 0.00045 0.00000 0.03879 0.03893 -0.58970 D54 2.92517 0.00027 0.00000 0.03272 0.03278 2.95795 D55 1.11003 -0.00030 0.00000 0.04117 0.04130 1.15133 D56 1.22657 -0.00021 0.00000 0.05156 0.05148 1.27805 D57 -2.83099 0.00053 0.00000 0.03823 0.03835 -2.79264 D58 0.72281 0.00035 0.00000 0.03216 0.03219 0.75500 D59 -1.09233 -0.00022 0.00000 0.04061 0.04071 -1.05162 D60 -0.97579 -0.00014 0.00000 0.05101 0.05089 -0.92490 D61 1.44224 0.00062 0.00000 0.04028 0.04037 1.48260 D62 -1.28715 0.00045 0.00000 0.03421 0.03421 -1.25294 D63 -3.10229 -0.00013 0.00000 0.04266 0.04273 -3.05955 D64 -2.98575 -0.00004 0.00000 0.05306 0.05292 -2.93284 D65 -2.10971 0.00034 0.00000 0.00725 0.00669 -2.10303 D66 -1.58410 0.00030 0.00000 0.01578 0.01541 -1.56869 D67 2.29628 0.00053 0.00000 0.00115 0.00048 2.29676 D68 -1.31692 0.00025 0.00000 -0.02365 -0.02388 -1.34079 D69 0.57198 0.00013 0.00000 0.02333 0.02376 0.59573 D70 1.09759 0.00010 0.00000 0.03186 0.03247 1.13007 D71 -1.30521 0.00033 0.00000 0.01723 0.01754 -1.28767 D72 1.36477 0.00005 0.00000 -0.00757 -0.00681 1.35797 D73 0.00964 0.00004 0.00000 -0.00615 -0.00620 0.00344 D74 -2.88442 0.00031 0.00000 -0.00318 -0.00334 -2.88775 D75 2.91935 -0.00021 0.00000 -0.01564 -0.01567 2.90367 D76 0.02529 0.00006 0.00000 -0.01267 -0.01281 0.01248 D77 -2.76778 -0.00018 0.00000 -0.00958 -0.00981 -2.77759 D78 -0.05873 0.00025 0.00000 -0.00331 -0.00338 -0.06211 D79 1.74023 -0.00012 0.00000 -0.00351 -0.00348 1.73675 D80 1.32115 -0.00015 0.00000 -0.00596 -0.00590 1.31525 D81 0.60774 0.00007 0.00000 0.00000 -0.00025 0.60748 D82 -2.96640 0.00050 0.00000 0.00627 0.00618 -2.96023 D83 -1.16744 0.00014 0.00000 0.00608 0.00608 -1.16136 D84 -1.58653 0.00010 0.00000 0.00362 0.00366 -1.58287 D85 -0.60340 -0.00034 0.00000 -0.00878 -0.00854 -0.61194 D86 2.95865 -0.00008 0.00000 -0.00160 -0.00148 2.95716 D87 1.18348 -0.00024 0.00000 0.00832 0.00829 1.19177 D88 1.59528 -0.00026 0.00000 0.00452 0.00451 1.59980 D89 2.78696 -0.00009 0.00000 -0.00546 -0.00531 2.78164 D90 0.06582 0.00016 0.00000 0.00172 0.00174 0.06756 D91 -1.70935 0.00000 0.00000 0.01165 0.01151 -1.69784 D92 -1.29755 -0.00002 0.00000 0.00785 0.00774 -1.28981 D93 0.81023 0.00025 0.00000 -0.02096 -0.02061 0.78962 D94 -1.13573 0.00004 0.00000 -0.02287 -0.02266 -1.15839 D95 2.91747 -0.00053 0.00000 -0.01646 -0.01624 2.90124 D96 0.97152 -0.00074 0.00000 -0.01838 -0.01829 0.95323 D97 -0.86712 -0.00025 0.00000 -0.02508 -0.02463 -0.89175 D98 -0.39015 -0.00009 0.00000 -0.01305 -0.01295 -0.40310 D99 1.06792 0.00033 0.00000 -0.02788 -0.02779 1.04013 D100 -2.98566 -0.00033 0.00000 -0.01653 -0.01615 -3.00180 D101 -2.50869 -0.00017 0.00000 -0.00450 -0.00446 -2.51315 D102 -1.05062 0.00025 0.00000 -0.01933 -0.01931 -1.06993 D103 0.03688 -0.00011 0.00000 -0.00640 -0.00636 0.03051 D104 -0.91869 -0.00029 0.00000 -0.01674 -0.01673 -0.93541 D105 -1.76192 -0.00014 0.00000 0.00805 0.00813 -1.75380 D106 -1.75010 -0.00032 0.00000 0.01930 0.01929 -1.73081 D107 2.67057 -0.00006 0.00000 0.01045 0.01053 2.68110 D108 1.84668 -0.00023 0.00000 0.00461 0.00453 1.85121 D109 0.89112 -0.00041 0.00000 -0.00573 -0.00583 0.88528 D110 0.04788 -0.00026 0.00000 0.01906 0.01902 0.06690 D111 0.05971 -0.00044 0.00000 0.03031 0.03018 0.08988 D112 -1.80281 -0.00017 0.00000 0.02146 0.02142 -1.78139 D113 1.87034 0.00030 0.00000 0.01419 0.01413 1.88447 D114 0.91478 0.00013 0.00000 0.00386 0.00377 0.91855 D115 0.07154 0.00028 0.00000 0.02864 0.02862 0.10017 D116 0.08337 0.00009 0.00000 0.03989 0.03978 0.12315 D117 -1.77915 0.00036 0.00000 0.03104 0.03103 -1.74813 D118 -2.68401 0.00042 0.00000 0.00935 0.00931 -2.67470 D119 2.64361 0.00025 0.00000 -0.00099 -0.00105 2.64256 D120 1.80038 0.00040 0.00000 0.02380 0.02380 1.82418 D121 1.81220 0.00021 0.00000 0.03505 0.03496 1.84717 D122 -0.05032 0.00048 0.00000 0.02620 0.02621 -0.02411 Item Value Threshold Converged? Maximum Force 0.003832 0.000450 NO RMS Force 0.000590 0.000300 NO Maximum Displacement 0.109816 0.001800 NO RMS Displacement 0.019390 0.001200 NO Predicted change in Energy=-4.899661D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.969031 -0.435160 2.689561 2 6 0 2.113260 1.758782 3.324790 3 8 0 1.635815 0.880132 2.352645 4 8 0 1.857987 2.920522 3.311580 5 8 0 1.575582 -1.365946 2.062237 6 6 0 4.703923 1.474163 1.998098 7 6 0 4.665442 -0.032377 1.637584 8 1 0 3.829245 1.984961 1.627840 9 1 0 5.553143 1.930201 1.500878 10 1 0 3.778641 -0.289029 1.077877 11 1 0 5.507980 -0.254736 0.990827 12 6 0 5.605996 -0.531306 3.896014 13 1 0 5.990770 -1.254338 4.589452 14 6 0 5.660992 0.827835 4.217549 15 1 0 6.090550 1.131224 5.153143 16 6 0 4.816421 -0.927025 2.852412 17 1 0 4.621045 -1.971063 2.684305 18 6 0 4.910571 1.715218 3.485737 19 1 0 4.804138 2.731216 3.817292 20 6 0 2.849841 -0.362689 3.883111 21 1 0 2.972427 -1.214145 4.507929 22 6 0 2.959738 0.955702 4.252226 23 1 0 3.164854 1.326846 5.226873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288602 0.000000 3 O 1.398049 1.394649 0.000000 4 O 3.414651 1.189529 2.265416 0.000000 5 O 1.189411 3.412779 2.265575 4.473747 0.000000 6 C 3.406358 2.924492 3.145133 3.452034 4.225736 7 C 2.922247 3.545215 3.243860 4.404961 3.392046 8 H 3.231816 2.423923 2.560688 2.756105 4.061561 9 H 4.455756 3.897286 4.144105 4.232441 5.196220 10 H 2.427668 3.466358 2.753847 4.356553 2.642382 11 H 3.929683 4.585385 4.258654 5.365688 4.224507 12 C 3.833052 4.215448 4.487370 5.128768 4.505952 13 H 4.522723 5.070832 5.340871 6.011847 5.088532 14 C 4.190523 3.774928 4.436514 4.434295 5.113572 15 H 5.050714 4.422164 5.267874 4.950509 6.014523 16 C 2.894146 3.839763 3.692132 4.875119 3.364531 17 H 3.064670 4.539928 4.141366 5.652926 3.166699 18 C 3.729702 2.802276 3.564448 3.286542 4.758369 19 H 4.397221 2.903276 3.950946 2.995228 5.503683 20 C 1.485140 2.314068 2.315338 3.477053 2.438409 21 H 2.218126 3.313047 3.289040 4.446201 2.820573 22 C 2.314718 1.490503 2.316655 2.441145 3.478791 23 H 3.312493 2.215928 3.286137 2.813548 4.448801 6 7 8 9 10 6 C 0.000000 7 C 1.549553 0.000000 8 H 1.078455 2.183798 0.000000 9 H 1.084607 2.158335 1.729434 0.000000 10 H 2.193581 1.079611 2.340096 2.872763 0.000000 11 H 2.156431 1.085176 2.870571 2.244135 1.731868 12 C 2.904777 2.496813 3.825317 3.434892 3.367465 13 H 3.976910 3.458787 4.892483 4.457812 4.261044 14 C 2.501937 2.896084 3.376511 2.933793 3.827293 15 H 3.463330 3.967878 4.274357 3.777063 4.895900 16 C 2.551120 1.516245 3.309646 3.245480 2.152441 17 H 3.513877 2.203656 4.170514 4.182005 2.473762 18 C 1.521145 2.555357 2.166519 2.097327 3.331075 19 H 2.213525 3.522472 2.510181 2.562890 4.204512 20 C 3.219460 2.906529 3.399550 4.270857 2.955916 21 H 4.065014 3.535783 4.389001 5.058593 3.642950 22 C 2.896909 3.274459 2.950054 3.904525 3.506630 23 H 3.579864 4.120952 3.718543 4.466654 4.494658 11 12 13 14 15 11 H 0.000000 12 C 2.919967 0.000000 13 H 3.765952 1.073165 0.000000 14 C 3.406921 1.397739 2.140679 0.000000 15 H 4.425511 2.139900 2.453285 1.073266 0.000000 16 C 2.096599 1.367160 2.122153 2.378325 3.339634 17 H 2.569105 2.123974 2.453452 3.356510 4.228332 18 C 3.234532 2.387219 3.347130 1.373365 2.124534 19 H 4.171355 3.360539 4.229535 2.125385 2.449353 20 C 3.929716 2.761339 3.340567 3.071118 3.787737 21 H 4.440664 2.788619 3.019711 3.388567 3.954712 22 C 4.312241 3.056267 3.766318 2.704501 3.262582 23 H 5.092713 3.344113 3.880028 2.738330 2.933156 16 17 18 19 20 16 C 0.000000 17 H 1.075382 0.000000 18 C 2.718716 3.783489 0.000000 19 H 3.783368 4.840311 1.074015 0.000000 20 C 2.290907 2.676036 2.953339 3.660036 0.000000 21 H 2.494692 2.572250 3.658203 4.404319 1.063204 22 C 2.991892 3.712718 2.229376 2.596812 1.373492 23 H 3.666834 4.411502 2.495979 2.578067 2.181618 21 22 23 21 H 0.000000 22 C 2.184899 0.000000 23 H 2.647743 1.062900 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.396310 1.180816 -0.220402 2 6 0 -1.490709 -1.105646 -0.190759 3 8 0 -1.973222 0.065146 0.393596 4 8 0 -1.918344 -2.179297 0.090990 5 8 0 -1.735780 2.290441 0.040731 6 6 0 0.877462 -0.703524 1.477390 7 6 0 1.013069 0.838004 1.397282 8 1 0 -0.111098 -0.990630 1.798927 9 1 0 1.560750 -1.074947 2.233390 10 1 0 0.099997 1.337134 1.684906 11 1 0 1.769786 1.155864 2.107177 12 6 0 2.355022 0.547533 -0.688112 13 1 0 2.947280 0.989846 -1.466104 14 6 0 2.251911 -0.844120 -0.608468 15 1 0 2.769373 -1.452911 -1.325062 16 6 0 1.483442 1.312355 0.036128 17 1 0 1.425293 2.373438 -0.128698 18 6 0 1.271797 -1.394250 0.180749 19 1 0 1.064718 -2.446694 0.126101 20 6 0 -0.363482 0.669337 -1.157042 21 1 0 -0.018278 1.280413 -1.955681 22 6 0 -0.399474 -0.703258 -1.122901 23 1 0 -0.105411 -1.365324 -1.900687 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2064191 0.8954841 0.6837733 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 823.8072141756 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) = -605.603301336 A.U. after 12 cycles Convg = 0.7780D-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 0.001750972 0.002195610 0.004181991 2 6 0.002857169 -0.002899904 0.000745310 3 8 0.000953930 -0.000633930 0.002386474 4 8 -0.000450630 0.002337225 0.000523229 5 8 -0.000540089 -0.002571453 -0.001873281 6 6 -0.000197073 0.003767068 0.000794525 7 6 -0.000141584 -0.002930749 -0.001400296 8 1 -0.000022722 0.000847622 0.000619219 9 1 0.000155951 -0.000044153 0.000181983 10 1 0.000454703 0.000169984 -0.000271332 11 1 -0.000079483 -0.000564340 0.000173752 12 6 -0.000239532 0.000907260 0.000567928 13 1 -0.000180468 0.000080974 -0.000051131 14 6 -0.000668149 0.001857801 -0.000755869 15 1 -0.000062412 0.000120469 -0.000083479 16 6 -0.000892855 -0.003353650 -0.002590698 17 1 0.000282892 0.000737700 0.001283976 18 6 0.000974875 -0.000765611 0.001027177 19 1 0.000678034 0.000164105 -0.000248062 20 6 0.000796937 -0.000011561 -0.002126118 21 1 -0.001166837 0.000349995 0.000154551 22 6 -0.003982356 0.000229331 -0.003714635 23 1 -0.000281272 0.000010209 0.000474786 ------------------------------------------------------------------- Cartesian Forces: Max 0.004181991 RMS 0.001521380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004201337 RMS 0.000619398 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 27 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04467 -0.00081 0.00143 0.00315 0.00528 Eigenvalues --- 0.00878 0.01046 0.01217 0.01431 0.01473 Eigenvalues --- 0.01607 0.01772 0.01882 0.02069 0.02361 Eigenvalues --- 0.02413 0.02957 0.03150 0.03231 0.03411 Eigenvalues --- 0.03621 0.04077 0.04226 0.04339 0.04577 Eigenvalues --- 0.05784 0.06194 0.06448 0.06874 0.07201 Eigenvalues --- 0.07292 0.08693 0.09290 0.10821 0.13172 Eigenvalues --- 0.13994 0.14132 0.14925 0.17164 0.17561 Eigenvalues --- 0.19351 0.19604 0.21403 0.22825 0.24473 Eigenvalues --- 0.25954 0.29590 0.29795 0.30674 0.31464 Eigenvalues --- 0.31586 0.32940 0.39949 0.40174 0.40232 Eigenvalues --- 0.40492 0.40868 0.42658 0.46942 0.51129 Eigenvalues --- 0.57328 0.65687 0.75259 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R24 R29 1 -0.44538 -0.37950 -0.30357 -0.26441 -0.25116 R28 D107 D77 D89 D22 1 -0.19038 -0.13146 0.12962 -0.12811 0.11883 RFO step: Lambda0=1.368024235D-06 Lambda=-8.49459931D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.720 Iteration 1 RMS(Cart)= 0.03757879 RMS(Int)= 0.00151308 Iteration 2 RMS(Cart)= 0.00105439 RMS(Int)= 0.00081873 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00081873 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64193 -0.00039 0.00000 -0.00713 -0.00698 2.63494 R2 2.24766 0.00318 0.00000 -0.00002 -0.00002 2.24764 R3 2.80651 -0.00353 0.00000 0.00300 0.00292 2.80943 R4 2.63550 -0.00088 0.00000 0.00589 0.00603 2.64154 R5 2.24788 0.00216 0.00000 -0.00069 0.00066 2.24855 R6 4.58055 0.00011 0.00000 0.00687 0.00696 4.58751 R7 2.81664 -0.00342 0.00000 -0.00707 -0.00660 2.81004 R8 5.20828 -0.00003 0.00000 -0.11062 -0.10945 5.09884 R9 2.92823 0.00420 0.00000 0.00004 0.00088 2.92911 R10 2.03798 -0.00016 0.00000 -0.00294 -0.00160 2.03638 R11 2.04961 0.00002 0.00000 0.00056 0.00056 2.05017 R12 2.87455 -0.00035 0.00000 -0.00493 -0.00435 2.87020 R13 2.04017 -0.00027 0.00000 -0.00038 -0.00038 2.03979 R14 2.05069 -0.00005 0.00000 -0.00068 -0.00068 2.05000 R15 2.86529 0.00048 0.00000 0.00525 0.00659 2.87188 R16 5.57479 -0.00013 0.00000 0.01256 0.01014 5.58493 R17 2.02799 -0.00015 0.00000 0.00002 0.00002 2.02801 R18 2.64134 0.00061 0.00000 0.00079 0.00041 2.64175 R19 2.58356 0.00094 0.00000 0.00376 0.00357 2.58713 R20 2.02818 -0.00006 0.00000 -0.00014 -0.00014 2.02804 R21 2.59528 -0.00204 0.00000 -0.00346 -0.00364 2.59164 R22 2.03218 -0.00096 0.00000 -0.00114 -0.00063 2.03155 R23 4.32919 0.00004 0.00000 -0.09711 -0.09758 4.23161 R24 4.71428 0.00023 0.00000 -0.01676 -0.01645 4.69783 R25 5.05698 -0.00022 0.00000 -0.11998 -0.11979 4.93719 R26 2.02959 -0.00034 0.00000 -0.00041 0.00008 2.02967 R27 4.21291 0.00028 0.00000 0.09313 0.09200 4.30491 R28 4.71672 0.00030 0.00000 0.02599 0.02541 4.74213 R29 4.90726 0.00051 0.00000 0.10700 0.10653 5.01379 R30 2.00916 -0.00044 0.00000 0.00101 0.00157 2.01074 R31 2.59552 0.00028 0.00000 0.00128 0.00066 2.59618 R32 2.00859 0.00032 0.00000 -0.00172 -0.00096 2.00763 A1 2.12974 0.00061 0.00000 0.00425 0.00436 2.13410 A2 1.86411 -0.00079 0.00000 -0.00004 -0.00036 1.86374 A3 2.28928 0.00019 0.00000 -0.00433 -0.00419 2.28509 A4 2.13423 0.00048 0.00000 -0.00580 -0.00467 2.12956 A5 1.38284 0.00031 0.00000 0.07673 0.07641 1.45925 A6 1.86366 -0.00087 0.00000 -0.00063 -0.00132 1.86234 A7 2.28497 0.00040 0.00000 0.00662 0.00614 2.29111 A8 1.92106 0.00088 0.00000 0.00194 0.00226 1.92332 A9 1.93957 -0.00003 0.00000 0.01243 0.01186 1.95143 A10 1.89819 0.00002 0.00000 -0.00501 -0.00460 1.89359 A11 1.96598 0.00012 0.00000 -0.00196 -0.00195 1.96403 A12 1.85302 0.00021 0.00000 -0.00011 0.00069 1.85371 A13 1.95076 -0.00013 0.00000 -0.01031 -0.01038 1.94038 A14 1.84974 -0.00019 0.00000 0.00469 0.00421 1.85394 A15 1.95211 0.00022 0.00000 -0.00082 -0.00078 1.95134 A16 1.89505 0.00050 0.00000 -0.00397 -0.00367 1.89138 A17 1.96577 -0.00083 0.00000 0.00337 0.00278 1.96855 A18 1.85464 -0.00025 0.00000 0.00053 0.00044 1.85508 A19 1.93574 0.00038 0.00000 0.00646 0.00640 1.94214 A20 1.85386 0.00000 0.00000 -0.00637 -0.00593 1.84793 A21 1.86463 -0.00063 0.00000 0.00683 0.00458 1.86920 A22 2.13072 -0.00016 0.00000 0.04898 0.04638 2.17710 A23 0.88169 -0.00016 0.00000 0.00688 0.00708 0.88877 A24 1.33705 0.00010 0.00000 0.00925 0.00909 1.34614 A25 2.08562 -0.00035 0.00000 -0.00067 -0.00095 2.08467 A26 2.10052 -0.00037 0.00000 -0.00308 -0.00316 2.09737 A27 2.07119 0.00069 0.00000 -0.00051 -0.00041 2.07078 A28 2.08421 -0.00005 0.00000 -0.00241 -0.00261 2.08160 A29 2.07626 0.00032 0.00000 0.00190 0.00206 2.07832 A30 2.09503 -0.00031 0.00000 -0.00095 -0.00105 2.09398 A31 2.09245 -0.00058 0.00000 -0.00696 -0.00679 2.08566 A32 2.01474 0.00092 0.00000 -0.00066 0.00067 2.01541 A33 1.70081 0.00039 0.00000 0.03049 0.02998 1.73078 A34 2.12469 0.00025 0.00000 0.03941 0.03793 2.16262 A35 2.10048 -0.00026 0.00000 0.00266 0.00120 2.10168 A36 1.65192 -0.00074 0.00000 -0.00055 -0.00041 1.65151 A37 1.52442 -0.00027 0.00000 -0.02253 -0.02174 1.50268 A38 1.42802 -0.00018 0.00000 -0.00204 -0.00214 1.42588 A39 2.08629 0.00024 0.00000 0.00367 0.00381 2.09009 A40 2.02456 -0.00022 0.00000 0.00211 0.00314 2.02770 A41 1.73491 0.00003 0.00000 -0.02130 -0.02197 1.71294 A42 2.16825 0.00006 0.00000 -0.02732 -0.02846 2.13979 A43 2.09542 -0.00009 0.00000 0.00072 -0.00042 2.09500 A44 1.64567 -0.00011 0.00000 -0.00729 -0.00713 1.63854 A45 1.48059 -0.00017 0.00000 0.01259 0.01287 1.49346 A46 1.43290 0.00024 0.00000 -0.00158 -0.00157 1.43133 A47 1.70674 -0.00036 0.00000 -0.02531 -0.02508 1.68165 A48 1.57399 0.00004 0.00000 -0.04735 -0.04692 1.52707 A49 2.09624 -0.00048 0.00000 -0.00663 -0.00715 2.08909 A50 1.88628 0.00027 0.00000 -0.00181 -0.00174 1.88453 A51 1.86364 0.00031 0.00000 0.01848 0.01730 1.88094 A52 1.27199 -0.00009 0.00000 0.04533 0.04535 1.31734 A53 2.27097 0.00008 0.00000 0.03157 0.02984 2.30081 A54 2.21624 0.00009 0.00000 -0.00788 -0.00808 2.20816 A55 1.67043 -0.00015 0.00000 0.01894 0.01811 1.68854 A56 1.50150 -0.00018 0.00000 0.04171 0.04083 1.54232 A57 1.88023 0.00054 0.00000 0.00305 0.00319 1.88343 A58 2.08521 -0.00015 0.00000 0.01054 0.01023 2.09544 A59 0.81943 -0.00013 0.00000 -0.00903 -0.00832 0.81111 A60 0.93118 -0.00026 0.00000 -0.01595 -0.01481 0.91636 A61 1.69049 0.00056 0.00000 0.04248 0.04138 1.73187 A62 2.26144 -0.00022 0.00000 -0.06188 -0.06154 2.19990 A63 1.88035 0.00020 0.00000 -0.01348 -0.01417 1.86618 A64 2.30247 0.00007 0.00000 -0.02279 -0.02410 2.27837 A65 1.34670 0.00005 0.00000 -0.03913 -0.03909 1.30761 A66 2.21060 -0.00039 0.00000 0.00232 0.00231 2.21291 D1 3.03650 0.00011 0.00000 0.01291 0.01366 3.05016 D2 -0.11542 0.00012 0.00000 0.00244 0.00240 -0.11301 D3 -1.88015 -0.00032 0.00000 0.00762 0.00910 -1.87105 D4 -2.26755 -0.00024 0.00000 0.00424 0.00551 -2.26204 D5 2.79008 -0.00026 0.00000 -0.02122 -0.02045 2.76963 D6 0.04943 -0.00005 0.00000 0.01709 0.01746 0.06690 D7 1.24982 -0.00030 0.00000 -0.00410 -0.00343 1.24639 D8 0.86242 -0.00022 0.00000 -0.00748 -0.00702 0.85540 D9 -0.36313 -0.00024 0.00000 -0.03294 -0.03298 -0.39611 D10 -3.10378 -0.00003 0.00000 0.00536 0.00494 -3.09884 D11 -3.03259 0.00025 0.00000 -0.01187 -0.01299 -3.04558 D12 1.73615 0.00087 0.00000 0.00850 0.00670 1.74285 D13 0.13356 -0.00017 0.00000 -0.01922 -0.01961 0.11396 D14 -1.86503 0.00104 0.00000 0.10065 0.09914 -1.76589 D15 1.83179 0.00048 0.00000 0.02351 0.02322 1.85501 D16 2.21964 0.00031 0.00000 0.02187 0.02159 2.24123 D17 -0.10018 0.00020 0.00000 0.03011 0.03077 -0.06942 D18 -2.79231 0.00030 0.00000 -0.00114 -0.00161 -2.79392 D19 -1.28232 0.00000 0.00000 0.01555 0.01598 -1.26633 D20 -0.89447 -0.00016 0.00000 0.01392 0.01435 -0.88012 D21 3.06889 -0.00028 0.00000 0.02215 0.02353 3.09242 D22 0.37676 -0.00017 0.00000 -0.00909 -0.00885 0.36791 D23 0.00852 0.00029 0.00000 0.01799 0.01850 0.02702 D24 2.04952 0.00043 0.00000 0.01571 0.01632 2.06584 D25 -2.18560 0.00026 0.00000 0.00730 0.00828 -2.17731 D26 -2.02520 0.00004 0.00000 0.01402 0.01364 -2.01155 D27 0.01581 0.00017 0.00000 0.01174 0.01146 0.02727 D28 2.06387 0.00001 0.00000 0.00333 0.00343 2.06730 D29 2.21288 0.00019 0.00000 0.01262 0.01255 2.22543 D30 -2.02930 0.00032 0.00000 0.01034 0.01037 -2.01893 D31 0.01876 0.00015 0.00000 0.00192 0.00234 0.02110 D32 1.51496 -0.00010 0.00000 -0.08479 -0.08449 1.43047 D33 1.90996 0.00011 0.00000 -0.09789 -0.10146 1.80850 D34 1.50897 -0.00007 0.00000 -0.03212 -0.03266 1.47631 D35 -2.70699 0.00004 0.00000 -0.08421 -0.08321 -2.79020 D36 -2.31199 0.00025 0.00000 -0.09730 -0.10018 -2.41216 D37 -2.71298 0.00006 0.00000 -0.03154 -0.03138 -2.74435 D38 -0.69778 -0.00013 0.00000 -0.08392 -0.08306 -0.78085 D39 -0.30278 0.00008 0.00000 -0.09702 -0.10003 -0.40281 D40 -0.70377 -0.00011 0.00000 -0.03126 -0.03123 -0.73500 D41 0.55977 0.00011 0.00000 -0.00273 -0.00312 0.55665 D42 -2.99252 -0.00009 0.00000 0.01388 0.01371 -2.97881 D43 -1.19301 0.00015 0.00000 0.01780 0.01759 -1.17542 D44 -1.27433 0.00010 0.00000 -0.00288 -0.00279 -1.27712 D45 2.75811 0.00006 0.00000 0.00413 0.00292 2.76103 D46 -0.79418 -0.00014 0.00000 0.02074 0.01974 -0.77444 D47 1.00534 0.00010 0.00000 0.02466 0.02362 1.02896 D48 0.92401 0.00005 0.00000 0.00397 0.00325 0.92726 D49 -1.51386 0.00014 0.00000 0.00149 0.00091 -1.51295 D50 1.21704 -0.00006 0.00000 0.01810 0.01773 1.23477 D51 3.01655 0.00018 0.00000 0.02202 0.02161 3.03816 D52 2.93522 0.00012 0.00000 0.00134 0.00124 2.93646 D53 -0.58970 0.00040 0.00000 -0.00311 -0.00333 -0.59302 D54 2.95795 0.00024 0.00000 0.00883 0.00862 2.96657 D55 1.15133 -0.00037 0.00000 0.01309 0.01265 1.16398 D56 1.27805 -0.00028 0.00000 -0.00961 -0.01014 1.26791 D57 -2.79264 0.00044 0.00000 -0.00979 -0.00962 -2.80226 D58 0.75500 0.00028 0.00000 0.00215 0.00233 0.75733 D59 -1.05162 -0.00032 0.00000 0.00641 0.00635 -1.04526 D60 -0.92490 -0.00024 0.00000 -0.01629 -0.01643 -0.94133 D61 1.48260 0.00054 0.00000 -0.01010 -0.01000 1.47260 D62 -1.25294 0.00038 0.00000 0.00184 0.00195 -1.25099 D63 -3.05955 -0.00022 0.00000 0.00610 0.00597 -3.05358 D64 -2.93284 -0.00013 0.00000 -0.01660 -0.01681 -2.94965 D65 -2.10303 0.00039 0.00000 -0.07349 -0.07348 -2.17651 D66 -1.56869 0.00034 0.00000 -0.07998 -0.08010 -1.64879 D67 2.29676 0.00062 0.00000 -0.01642 -0.01608 2.28069 D68 -1.34079 0.00046 0.00000 -0.03825 -0.03844 -1.37923 D69 0.59573 0.00008 0.00000 0.01732 0.01689 0.61262 D70 1.13007 0.00002 0.00000 0.01083 0.01026 1.14033 D71 -1.28767 0.00031 0.00000 0.07439 0.07429 -1.21337 D72 1.35797 0.00014 0.00000 0.05256 0.05193 1.40989 D73 0.00344 0.00004 0.00000 -0.00002 0.00002 0.00345 D74 -2.88775 0.00022 0.00000 0.00655 0.00718 -2.88057 D75 2.90367 -0.00014 0.00000 -0.01998 -0.02033 2.88334 D76 0.01248 0.00005 0.00000 -0.01341 -0.01316 -0.00068 D77 -2.77759 -0.00013 0.00000 -0.01153 -0.01195 -2.78953 D78 -0.06211 0.00030 0.00000 -0.02499 -0.02474 -0.08686 D79 1.73675 -0.00003 0.00000 -0.04550 -0.04536 1.69140 D80 1.31525 -0.00004 0.00000 -0.04146 -0.04073 1.27451 D81 0.60748 0.00004 0.00000 0.00826 0.00823 0.61572 D82 -2.96023 0.00047 0.00000 -0.00520 -0.00456 -2.96479 D83 -1.16136 0.00014 0.00000 -0.02571 -0.02518 -1.18654 D84 -1.58287 0.00013 0.00000 -0.02166 -0.02055 -1.60342 D85 -0.61194 -0.00026 0.00000 0.00779 0.00771 -0.60423 D86 2.95716 -0.00003 0.00000 -0.00987 -0.01066 2.94650 D87 1.19177 -0.00024 0.00000 -0.02070 -0.02146 1.17031 D88 1.59980 -0.00022 0.00000 -0.01555 -0.01675 1.58305 D89 2.78164 -0.00011 0.00000 0.01461 0.01515 2.79679 D90 0.06756 0.00012 0.00000 -0.00305 -0.00322 0.06434 D91 -1.69784 -0.00009 0.00000 -0.01388 -0.01402 -1.71185 D92 -1.28981 -0.00007 0.00000 -0.00873 -0.00931 -1.29912 D93 0.78962 0.00026 0.00000 0.05661 0.05589 0.84551 D94 -1.15839 0.00003 0.00000 0.06322 0.06296 -1.09543 D95 2.90124 -0.00042 0.00000 0.05466 0.05429 2.95553 D96 0.95323 -0.00065 0.00000 0.06126 0.06136 1.01458 D97 -0.89175 -0.00009 0.00000 0.05251 0.05247 -0.83927 D98 -0.40310 -0.00008 0.00000 -0.01045 -0.01035 -0.41344 D99 1.04013 0.00047 0.00000 0.05990 0.05936 1.09949 D100 -3.00180 -0.00032 0.00000 0.05443 0.05400 -2.94780 D101 -2.51315 -0.00031 0.00000 -0.00853 -0.00882 -2.52197 D102 -1.06993 0.00024 0.00000 0.06182 0.06089 -1.00903 D103 0.03051 -0.00006 0.00000 -0.02820 -0.02887 0.00164 D104 -0.93541 -0.00017 0.00000 -0.03923 -0.03995 -0.97536 D105 -1.75380 -0.00018 0.00000 -0.04532 -0.04477 -1.79856 D106 -1.73081 -0.00036 0.00000 -0.07960 -0.07772 -1.80853 D107 2.68110 -0.00007 0.00000 0.00869 0.00897 2.69007 D108 1.85121 -0.00023 0.00000 -0.04969 -0.05068 1.80053 D109 0.88528 -0.00033 0.00000 -0.06073 -0.06175 0.82353 D110 0.06690 -0.00035 0.00000 -0.06682 -0.06658 0.00032 D111 0.08988 -0.00053 0.00000 -0.10110 -0.09953 -0.00965 D112 -1.78139 -0.00023 0.00000 -0.01280 -0.01284 -1.79423 D113 1.88447 0.00031 0.00000 -0.07932 -0.08130 1.80318 D114 0.91855 0.00020 0.00000 -0.09035 -0.09237 0.82618 D115 0.10017 0.00019 0.00000 -0.09644 -0.09719 0.00297 D116 0.12315 0.00001 0.00000 -0.13072 -0.13015 -0.00700 D117 -1.74813 0.00030 0.00000 -0.04243 -0.04345 -1.79158 D118 -2.67470 0.00034 0.00000 0.01296 0.01193 -2.66277 D119 2.64256 0.00023 0.00000 0.00193 0.00085 2.64342 D120 1.82418 0.00022 0.00000 -0.00416 -0.00397 1.82021 D121 1.84717 0.00004 0.00000 -0.03844 -0.03692 1.81024 D122 -0.02411 0.00033 0.00000 0.04986 0.04977 0.02566 Item Value Threshold Converged? Maximum Force 0.004201 0.000450 NO RMS Force 0.000619 0.000300 NO Maximum Displacement 0.170004 0.001800 NO RMS Displacement 0.037470 0.001200 NO Predicted change in Energy=-3.898674D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.982309 -0.491720 2.717847 2 6 0 2.099856 1.724281 3.283192 3 8 0 1.626426 0.803575 2.343978 4 8 0 1.832725 2.882152 3.221618 5 8 0 1.610638 -1.450193 2.119632 6 6 0 4.730749 1.509225 2.008493 7 6 0 4.642342 0.007074 1.636623 8 1 0 3.872626 2.059366 1.658913 9 1 0 5.590991 1.938225 1.505543 10 1 0 3.750071 -0.214045 1.070861 11 1 0 5.479804 -0.235128 0.991007 12 6 0 5.583555 -0.541296 3.883023 13 1 0 5.941225 -1.280561 4.573868 14 6 0 5.677182 0.813092 4.216400 15 1 0 6.108931 1.092956 5.158212 16 6 0 4.770307 -0.906804 2.844117 17 1 0 4.548714 -1.943408 2.665017 18 6 0 4.955013 1.728671 3.494575 19 1 0 4.870950 2.741506 3.841985 20 6 0 2.872021 -0.367509 3.902422 21 1 0 2.994025 -1.195731 4.559186 22 6 0 2.943938 0.961982 4.241117 23 1 0 3.152990 1.363280 5.202329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289999 0.000000 3 O 1.394353 1.397841 0.000000 4 O 3.414553 1.189880 2.265678 0.000000 5 O 1.189399 3.416210 2.264961 4.475813 0.000000 6 C 3.472878 2.931332 3.201142 3.428577 4.301813 7 C 2.914381 3.481986 3.198517 4.321138 3.398257 8 H 3.347040 2.427607 2.663032 2.698188 4.200697 9 H 4.516292 3.923498 4.208109 4.237980 5.263239 10 H 2.432005 3.372645 2.676984 4.229469 2.684242 11 H 3.909001 4.529619 4.214019 5.290959 4.209587 12 C 3.785375 4.198667 4.453786 5.121151 4.440688 13 H 4.442983 5.044903 5.285217 6.003044 4.980565 14 C 4.195269 3.807678 4.462587 4.477773 5.104476 15 H 5.049315 4.470677 5.300614 5.023700 5.994599 16 C 2.821555 3.774481 3.613796 4.809167 3.286892 17 H 2.949004 4.453201 4.023524 5.565288 3.028695 18 C 3.790832 2.862974 3.641313 3.339716 4.814611 19 H 4.479027 3.004324 4.065285 3.104102 5.582694 20 C 1.486685 2.314147 2.313373 3.479071 2.437546 21 H 2.215790 3.309709 3.282483 4.445992 2.816013 22 C 2.314806 1.487009 2.315182 2.441563 3.478070 23 H 3.314237 2.218671 3.288441 2.823702 4.449438 6 7 8 9 10 6 C 0.000000 7 C 1.550019 0.000000 8 H 1.077606 2.192000 0.000000 9 H 1.084904 2.155565 1.729444 0.000000 10 H 2.193294 1.079411 2.351430 2.865345 0.000000 11 H 2.153863 1.084816 2.879900 2.236196 1.731704 12 C 2.906163 2.496579 3.825884 3.435185 3.372983 13 H 3.978607 3.460132 4.891950 4.460703 4.267279 14 C 2.501039 2.894099 3.369030 2.936341 3.829254 15 H 3.463149 3.966310 4.263813 3.784803 4.896827 16 C 2.556761 1.519733 3.317936 3.249537 2.159915 17 H 3.519210 2.206976 4.182289 4.183037 2.483920 18 C 1.518846 2.552184 2.156519 2.098721 3.331729 19 H 2.213565 3.520369 2.495550 2.573457 4.203663 20 C 3.250226 2.899689 3.453153 4.295840 2.968545 21 H 4.103539 3.564416 4.447379 5.088286 3.701854 22 C 2.911491 3.252663 2.955417 3.929798 3.476121 23 H 3.565279 4.095329 3.682147 4.465494 4.462453 11 12 13 14 15 11 H 0.000000 12 C 2.910028 0.000000 13 H 3.760683 1.073176 0.000000 14 C 3.397188 1.397954 2.140300 0.000000 15 H 4.418734 2.138436 2.450136 1.073192 0.000000 16 C 2.094887 1.369049 2.121976 2.379837 3.338561 17 H 2.566605 2.126112 2.454011 3.358352 4.227270 18 C 3.224867 2.387197 3.345589 1.371439 2.122110 19 H 4.166429 3.359506 4.225892 2.123436 2.445970 20 C 3.910805 2.717166 3.271776 3.059629 3.766637 21 H 4.453511 2.755204 2.948458 3.369304 3.911466 22 C 4.292657 3.058701 3.758118 2.737408 3.297787 23 H 5.069931 3.357919 3.893470 2.765195 2.968603 16 17 18 19 20 16 C 0.000000 17 H 1.075049 0.000000 18 C 2.720834 3.786477 0.000000 19 H 3.783654 4.841231 1.074056 0.000000 20 C 2.239272 2.612647 2.983146 3.696667 0.000000 21 H 2.485985 2.562021 3.678450 4.420302 1.064037 22 C 2.963038 3.674328 2.278060 2.653185 1.373838 23 H 3.651049 4.395473 2.509426 2.588713 2.182735 21 22 23 21 H 0.000000 22 C 2.181605 0.000000 23 H 2.643377 1.062390 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431953 1.149619 -0.202113 2 6 0 -1.451828 -1.140281 -0.209559 3 8 0 -1.976438 0.009505 0.387714 4 8 0 -1.843467 -2.229371 0.066700 5 8 0 -1.796497 2.246178 0.079554 6 6 0 0.940142 -0.778654 1.445859 7 6 0 0.946934 0.771333 1.438440 8 1 0 -0.016070 -1.173367 1.747679 9 1 0 1.656511 -1.122416 2.184547 10 1 0 0.001063 1.177953 1.762655 11 1 0 1.686622 1.113375 2.154466 12 6 0 2.297977 0.694182 -0.659567 13 1 0 2.839244 1.218456 -1.423684 14 6 0 2.305188 -0.703709 -0.648473 15 1 0 2.855457 -1.231545 -1.403677 16 6 0 1.366306 1.351755 0.097983 17 1 0 1.226298 2.412068 -0.010934 18 6 0 1.383096 -1.368951 0.118368 19 1 0 1.253578 -2.429061 0.004409 20 6 0 -0.376313 0.685179 -1.140278 21 1 0 -0.062652 1.318129 -1.935995 22 6 0 -0.386950 -0.688614 -1.144025 23 1 0 -0.064429 -1.325243 -1.931017 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2037984 0.8981230 0.6854597 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 824.0037840641 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) = -605.603414239 A.U. after 14 cycles Convg = 0.8883D-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 0.001858682 0.002561121 0.002882375 2 6 0.002142563 -0.003305709 0.001350742 3 8 0.001207810 -0.000044349 0.001614964 4 8 -0.000121063 0.001911285 0.000365412 5 8 -0.001072575 -0.002737121 -0.001396392 6 6 0.000590909 0.003476196 0.001663868 7 6 0.000121891 -0.003461167 -0.001068159 8 1 -0.000809661 0.000623959 -0.000531808 9 1 0.000006524 0.000407283 0.000418182 10 1 0.000184697 0.000070855 0.000100594 11 1 -0.000260134 -0.000627910 -0.000116940 12 6 -0.000555088 0.001018758 0.000843673 13 1 0.000615892 0.000081261 -0.000330292 14 6 -0.001131952 0.001250808 0.000113800 15 1 0.000375023 0.000190408 -0.000193492 16 6 -0.000606367 -0.002208791 -0.002884171 17 1 0.000514451 0.000495817 0.000898992 18 6 0.000638885 -0.001470271 0.000932571 19 1 0.000217457 -0.000073365 -0.000235067 20 6 -0.001160091 0.000719708 -0.000761803 21 1 -0.000496118 0.000350326 -0.000337174 22 6 -0.001488972 0.000518292 -0.003887674 23 1 -0.000772761 0.000252607 0.000557800 ------------------------------------------------------------------- Cartesian Forces: Max 0.003887674 RMS 0.001373734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003988394 RMS 0.000546383 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 26 27 28 29 30 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04440 0.00035 0.00195 0.00401 0.00523 Eigenvalues --- 0.00923 0.01052 0.01219 0.01442 0.01492 Eigenvalues --- 0.01619 0.01786 0.01895 0.02067 0.02358 Eigenvalues --- 0.02412 0.02959 0.03147 0.03236 0.03415 Eigenvalues --- 0.03630 0.04080 0.04225 0.04354 0.04563 Eigenvalues --- 0.05827 0.06263 0.06455 0.06877 0.07205 Eigenvalues --- 0.07317 0.08713 0.09293 0.10918 0.13246 Eigenvalues --- 0.13938 0.14146 0.14935 0.17298 0.17727 Eigenvalues --- 0.19558 0.19900 0.21444 0.22926 0.24493 Eigenvalues --- 0.26533 0.29650 0.29751 0.30784 0.31471 Eigenvalues --- 0.31661 0.32943 0.39950 0.40177 0.40232 Eigenvalues --- 0.40492 0.40869 0.42714 0.47039 0.51068 Eigenvalues --- 0.57327 0.66047 0.75475 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R24 R29 1 -0.44714 -0.37934 -0.30282 -0.26261 -0.25172 R28 D107 D77 D89 D22 1 -0.19196 -0.13150 0.12817 -0.12732 0.12053 RFO step: Lambda0=1.231325679D-08 Lambda=-3.51543849D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00715289 RMS(Int)= 0.00004477 Iteration 2 RMS(Cart)= 0.00004286 RMS(Int)= 0.00002211 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63494 -0.00047 0.00000 0.00192 0.00192 2.63686 R2 2.24764 0.00324 0.00000 0.00389 0.00389 2.25153 R3 2.80943 -0.00252 0.00000 -0.00888 -0.00888 2.80055 R4 2.64154 -0.00093 0.00000 -0.00408 -0.00409 2.63745 R5 2.24855 0.00176 0.00000 0.00280 0.00279 2.25133 R6 4.58751 0.00006 0.00000 -0.00375 -0.00372 4.58380 R7 2.81004 -0.00320 0.00000 -0.01281 -0.01279 2.79725 R8 5.09884 -0.00024 0.00000 -0.01621 -0.01617 5.08266 R9 2.92911 0.00399 0.00000 0.01820 0.01819 2.94730 R10 2.03638 0.00044 0.00000 0.00313 0.00315 2.03953 R11 2.05017 -0.00003 0.00000 -0.00028 -0.00028 2.04989 R12 2.87020 -0.00034 0.00000 -0.00112 -0.00114 2.86906 R13 2.03979 -0.00022 0.00000 -0.00076 -0.00076 2.03903 R14 2.05000 0.00001 0.00000 -0.00003 -0.00003 2.04997 R15 2.87188 -0.00042 0.00000 -0.00320 -0.00319 2.86869 R16 5.58493 -0.00016 0.00000 0.01170 0.01166 5.59659 R17 2.02801 -0.00006 0.00000 0.00005 0.00005 2.02805 R18 2.64175 0.00030 0.00000 0.00007 0.00009 2.64183 R19 2.58713 0.00117 0.00000 0.00249 0.00251 2.58963 R20 2.02804 0.00003 0.00000 -0.00003 -0.00003 2.02801 R21 2.59164 -0.00156 0.00000 -0.00319 -0.00320 2.58845 R22 2.03155 -0.00086 0.00000 -0.00224 -0.00224 2.02931 R23 4.23161 0.00034 0.00000 0.03381 0.03382 4.26543 R24 4.69783 0.00018 0.00000 0.03118 0.03120 4.72903 R25 4.93719 0.00017 0.00000 0.03895 0.03896 4.97615 R26 2.02967 -0.00028 0.00000 0.00011 0.00011 2.02978 R27 4.30491 0.00002 0.00000 -0.02328 -0.02331 4.28160 R28 4.74213 0.00015 0.00000 -0.00059 -0.00061 4.74152 R29 5.01379 0.00011 0.00000 -0.02128 -0.02129 4.99250 R30 2.01074 -0.00054 0.00000 -0.00163 -0.00164 2.00910 R31 2.59618 -0.00014 0.00000 -0.00184 -0.00185 2.59433 R32 2.00763 0.00043 0.00000 0.00206 0.00207 2.00970 A1 2.13410 0.00060 0.00000 -0.00027 -0.00027 2.13383 A2 1.86374 -0.00076 0.00000 -0.00252 -0.00252 1.86122 A3 2.28509 0.00017 0.00000 0.00287 0.00287 2.28796 A4 2.12956 0.00024 0.00000 0.00310 0.00308 2.13264 A5 1.45925 0.00014 0.00000 -0.00098 -0.00099 1.45825 A6 1.86234 -0.00036 0.00000 -0.00021 -0.00022 1.86212 A7 2.29111 0.00013 0.00000 -0.00288 -0.00285 2.28826 A8 1.92332 0.00054 0.00000 -0.00006 -0.00006 1.92326 A9 1.95143 -0.00007 0.00000 -0.00243 -0.00248 1.94895 A10 1.89359 0.00019 0.00000 0.00081 0.00083 1.89442 A11 1.96403 0.00003 0.00000 0.00069 0.00069 1.96472 A12 1.85371 0.00002 0.00000 0.00042 0.00044 1.85416 A13 1.94038 0.00003 0.00000 0.00402 0.00405 1.94443 A14 1.85394 -0.00019 0.00000 -0.00367 -0.00369 1.85025 A15 1.95134 0.00026 0.00000 -0.00275 -0.00275 1.94858 A16 1.89138 0.00051 0.00000 0.00284 0.00286 1.89424 A17 1.96855 -0.00077 0.00000 -0.00371 -0.00373 1.96482 A18 1.85508 -0.00022 0.00000 0.00033 0.00032 1.85540 A19 1.94214 0.00024 0.00000 0.00261 0.00261 1.94475 A20 1.84793 0.00001 0.00000 0.00120 0.00121 1.84914 A21 1.86920 -0.00076 0.00000 -0.01305 -0.01306 1.85614 A22 2.17710 -0.00042 0.00000 -0.01384 -0.01386 2.16324 A23 0.88877 -0.00023 0.00000 -0.00269 -0.00269 0.88608 A24 1.34614 -0.00009 0.00000 -0.00895 -0.00895 1.33719 A25 2.08467 -0.00048 0.00000 -0.00192 -0.00197 2.08270 A26 2.09737 -0.00009 0.00000 -0.00059 -0.00064 2.09672 A27 2.07078 0.00058 0.00000 0.00557 0.00559 2.07637 A28 2.08160 0.00000 0.00000 0.00201 0.00198 2.08358 A29 2.07832 0.00014 0.00000 -0.00186 -0.00186 2.07646 A30 2.09398 -0.00012 0.00000 0.00238 0.00236 2.09634 A31 2.08566 -0.00033 0.00000 0.00019 0.00016 2.08582 A32 2.01541 0.00055 0.00000 0.00865 0.00871 2.02412 A33 1.73078 0.00028 0.00000 -0.00539 -0.00540 1.72538 A34 2.16262 0.00010 0.00000 -0.00908 -0.00907 2.15356 A35 2.10168 -0.00017 0.00000 -0.00633 -0.00638 2.09530 A36 1.65151 -0.00057 0.00000 -0.00606 -0.00606 1.64546 A37 1.50268 -0.00015 0.00000 -0.00233 -0.00235 1.50033 A38 1.42588 -0.00008 0.00000 0.00334 0.00335 1.42923 A39 2.09009 0.00025 0.00000 -0.00125 -0.00130 2.08879 A40 2.02770 -0.00033 0.00000 -0.00438 -0.00437 2.02333 A41 1.71294 -0.00003 0.00000 0.00628 0.00629 1.71923 A42 2.13979 0.00004 0.00000 0.00648 0.00646 2.14625 A43 2.09500 0.00001 0.00000 0.00136 0.00132 2.09632 A44 1.63854 0.00008 0.00000 0.00458 0.00458 1.64313 A45 1.49346 -0.00001 0.00000 0.00499 0.00500 1.49846 A46 1.43133 0.00014 0.00000 -0.00039 -0.00038 1.43094 A47 1.68165 -0.00030 0.00000 -0.00178 -0.00177 1.67988 A48 1.52707 0.00003 0.00000 0.00451 0.00450 1.53157 A49 2.08909 -0.00042 0.00000 0.00020 0.00019 2.08928 A50 1.88453 0.00028 0.00000 0.00038 0.00039 1.88492 A51 1.88094 0.00025 0.00000 -0.00453 -0.00454 1.87641 A52 1.31734 -0.00016 0.00000 -0.00058 -0.00057 1.31677 A53 2.30081 0.00003 0.00000 -0.00890 -0.00890 2.29190 A54 2.20816 0.00010 0.00000 0.00195 0.00194 2.21010 A55 1.68854 0.00004 0.00000 -0.00577 -0.00580 1.68274 A56 1.54232 -0.00006 0.00000 -0.00746 -0.00748 1.53485 A57 1.88343 0.00030 0.00000 0.00211 0.00211 1.88553 A58 2.09544 -0.00013 0.00000 -0.00498 -0.00495 2.09049 A59 0.81111 0.00004 0.00000 0.00043 0.00042 0.81152 A60 0.91636 -0.00015 0.00000 0.00012 0.00013 0.91649 A61 1.73187 0.00045 0.00000 0.00457 0.00455 1.73642 A62 2.19990 -0.00011 0.00000 0.00801 0.00800 2.20789 A63 1.86618 0.00019 0.00000 0.00628 0.00627 1.87246 A64 2.27837 0.00011 0.00000 0.00818 0.00818 2.28656 A65 1.30761 0.00008 0.00000 0.00904 0.00905 1.31665 A66 2.21291 -0.00027 0.00000 -0.00313 -0.00325 2.20966 D1 3.05016 -0.00015 0.00000 -0.00601 -0.00599 3.04416 D2 -0.11301 0.00001 0.00000 -0.00254 -0.00254 -0.11555 D3 -1.87105 -0.00026 0.00000 0.00762 0.00763 -1.86342 D4 -2.26204 -0.00015 0.00000 0.00982 0.00984 -2.25221 D5 2.76963 -0.00009 0.00000 0.00777 0.00778 2.77741 D6 0.06690 -0.00004 0.00000 0.00213 0.00214 0.06904 D7 1.24639 -0.00008 0.00000 0.01144 0.01144 1.25784 D8 0.85540 0.00003 0.00000 0.01364 0.01365 0.86905 D9 -0.39611 0.00009 0.00000 0.01159 0.01160 -0.38452 D10 -3.09884 0.00014 0.00000 0.00595 0.00595 -3.09289 D11 -3.04558 0.00027 0.00000 0.00257 0.00256 -3.04302 D12 1.74285 0.00085 0.00000 0.01196 0.01196 1.75481 D13 0.11396 0.00003 0.00000 0.00205 0.00204 0.11600 D14 -1.76589 0.00043 0.00000 -0.00437 -0.00435 -1.77024 D15 1.85501 0.00028 0.00000 0.00437 0.00436 1.85938 D16 2.24123 0.00016 0.00000 0.00564 0.00565 2.24688 D17 -0.06942 -0.00002 0.00000 -0.00068 -0.00067 -0.07008 D18 -2.79392 0.00025 0.00000 0.01277 0.01278 -2.78115 D19 -1.26633 0.00000 0.00000 0.00370 0.00369 -1.26264 D20 -0.88012 -0.00012 0.00000 0.00496 0.00498 -0.87514 D21 3.09242 -0.00029 0.00000 -0.00136 -0.00134 3.09108 D22 0.36791 -0.00003 0.00000 0.01209 0.01210 0.38002 D23 0.02702 -0.00001 0.00000 -0.01902 -0.01902 0.00799 D24 2.06584 0.00018 0.00000 -0.01845 -0.01845 2.04739 D25 -2.17731 0.00007 0.00000 -0.01732 -0.01732 -2.19464 D26 -2.01155 -0.00011 0.00000 -0.01864 -0.01865 -2.03020 D27 0.02727 0.00008 0.00000 -0.01807 -0.01808 0.00920 D28 2.06730 -0.00003 0.00000 -0.01694 -0.01694 2.05036 D29 2.22543 -0.00001 0.00000 -0.01504 -0.01503 2.21040 D30 -2.01893 0.00019 0.00000 -0.01447 -0.01446 -2.03339 D31 0.02110 0.00007 0.00000 -0.01333 -0.01333 0.00777 D32 1.43047 0.00000 0.00000 0.00925 0.00921 1.43968 D33 1.80850 0.00015 0.00000 0.01075 0.01072 1.81922 D34 1.47631 -0.00005 0.00000 0.00617 0.00615 1.48246 D35 -2.79020 0.00019 0.00000 0.00916 0.00913 -2.78106 D36 -2.41216 0.00035 0.00000 0.01067 0.01064 -2.40152 D37 -2.74435 0.00014 0.00000 0.00608 0.00607 -2.73828 D38 -0.78085 -0.00001 0.00000 0.00707 0.00705 -0.77380 D39 -0.40281 0.00015 0.00000 0.00858 0.00855 -0.39426 D40 -0.73500 -0.00006 0.00000 0.00399 0.00399 -0.73102 D41 0.55665 0.00021 0.00000 0.01161 0.01160 0.56826 D42 -2.97881 0.00001 0.00000 0.00050 0.00052 -2.97829 D43 -1.17542 0.00007 0.00000 0.00273 0.00273 -1.17268 D44 -1.27712 -0.00002 0.00000 0.00063 0.00062 -1.27650 D45 2.76103 0.00016 0.00000 0.01210 0.01207 2.77310 D46 -0.77444 -0.00004 0.00000 0.00100 0.00098 -0.77345 D47 1.02896 0.00002 0.00000 0.00323 0.00320 1.03216 D48 0.92726 -0.00007 0.00000 0.00113 0.00109 0.92835 D49 -1.51295 0.00009 0.00000 0.01255 0.01254 -1.50041 D50 1.23477 -0.00011 0.00000 0.00145 0.00145 1.23622 D51 3.03816 -0.00005 0.00000 0.00368 0.00367 3.04183 D52 2.93646 -0.00014 0.00000 0.00158 0.00156 2.93802 D53 -0.59302 0.00029 0.00000 0.01183 0.01180 -0.58122 D54 2.96657 0.00021 0.00000 0.00715 0.00711 2.97369 D55 1.16398 -0.00030 0.00000 0.00146 0.00144 1.16542 D56 1.26791 -0.00014 0.00000 0.00145 0.00145 1.26936 D57 -2.80226 0.00035 0.00000 0.01636 0.01636 -2.78591 D58 0.75733 0.00027 0.00000 0.01168 0.01167 0.76900 D59 -1.04526 -0.00024 0.00000 0.00599 0.00599 -1.03927 D60 -0.94133 -0.00007 0.00000 0.00599 0.00600 -0.93533 D61 1.47260 0.00049 0.00000 0.01400 0.01399 1.48659 D62 -1.25099 0.00041 0.00000 0.00933 0.00931 -1.24169 D63 -3.05358 -0.00010 0.00000 0.00364 0.00363 -3.04995 D64 -2.94965 0.00007 0.00000 0.00363 0.00364 -2.94601 D65 -2.17651 0.00033 0.00000 0.00827 0.00829 -2.16822 D66 -1.64879 0.00031 0.00000 0.01084 0.01087 -1.63792 D67 2.28069 0.00049 0.00000 0.00392 0.00393 2.28461 D68 -1.37923 0.00056 0.00000 0.01846 0.01855 -1.36068 D69 0.61262 -0.00007 0.00000 -0.00096 -0.00096 0.61166 D70 1.14033 -0.00009 0.00000 0.00162 0.00162 1.14195 D71 -1.21337 0.00009 0.00000 -0.00530 -0.00533 -1.21870 D72 1.40989 0.00016 0.00000 0.00923 0.00930 1.41919 D73 0.00345 0.00001 0.00000 -0.00287 -0.00288 0.00057 D74 -2.88057 -0.00007 0.00000 -0.01415 -0.01417 -2.89474 D75 2.88334 0.00006 0.00000 0.00997 0.00996 2.89330 D76 -0.00068 -0.00002 0.00000 -0.00131 -0.00132 -0.00201 D77 -2.78953 0.00020 0.00000 0.01154 0.01154 -2.77800 D78 -0.08686 0.00045 0.00000 0.02016 0.02014 -0.06671 D79 1.69140 0.00028 0.00000 0.02144 0.02144 1.71284 D80 1.27451 0.00029 0.00000 0.02389 0.02388 1.29839 D81 0.61572 0.00021 0.00000 -0.00120 -0.00122 0.61450 D82 -2.96479 0.00046 0.00000 0.00742 0.00739 -2.95740 D83 -1.18654 0.00029 0.00000 0.00870 0.00869 -1.17785 D84 -1.60342 0.00030 0.00000 0.01115 0.01113 -1.59230 D85 -0.60423 -0.00021 0.00000 -0.00345 -0.00344 -0.60767 D86 2.94650 0.00007 0.00000 0.00941 0.00943 2.95593 D87 1.17031 -0.00014 0.00000 0.00639 0.00639 1.17670 D88 1.58305 -0.00009 0.00000 0.00711 0.00710 1.59015 D89 2.79679 -0.00030 0.00000 -0.01474 -0.01474 2.78205 D90 0.06434 -0.00002 0.00000 -0.00188 -0.00188 0.06246 D91 -1.71185 -0.00024 0.00000 -0.00490 -0.00491 -1.71677 D92 -1.29912 -0.00018 0.00000 -0.00418 -0.00420 -1.30332 D93 0.84551 0.00007 0.00000 -0.00295 -0.00297 0.84254 D94 -1.09543 -0.00017 0.00000 -0.00156 -0.00162 -1.09705 D95 2.95553 -0.00035 0.00000 -0.00521 -0.00521 2.95032 D96 1.01458 -0.00059 0.00000 -0.00383 -0.00385 1.01073 D97 -0.83927 0.00000 0.00000 -0.00081 -0.00079 -0.84006 D98 -0.41344 -0.00009 0.00000 0.00025 0.00026 -0.41318 D99 1.09949 0.00038 0.00000 0.00084 0.00082 1.10032 D100 -2.94780 -0.00027 0.00000 -0.00151 -0.00150 -2.94930 D101 -2.52197 -0.00036 0.00000 -0.00045 -0.00045 -2.52242 D102 -1.00903 0.00012 0.00000 0.00014 0.00011 -1.00892 D103 0.00164 0.00003 0.00000 -0.00099 -0.00101 0.00063 D104 -0.97536 -0.00006 0.00000 0.00340 0.00340 -0.97196 D105 -1.79856 -0.00021 0.00000 0.00213 0.00213 -1.79643 D106 -1.80853 -0.00024 0.00000 0.00318 0.00319 -1.80534 D107 2.69007 -0.00020 0.00000 -0.01604 -0.01601 2.67406 D108 1.80053 -0.00010 0.00000 -0.00469 -0.00469 1.79584 D109 0.82353 -0.00019 0.00000 -0.00030 -0.00027 0.82325 D110 0.00032 -0.00034 0.00000 -0.00157 -0.00155 -0.00122 D111 -0.00965 -0.00037 0.00000 -0.00052 -0.00049 -0.01013 D112 -1.79423 -0.00033 0.00000 -0.01974 -0.01969 -1.81392 D113 1.80318 0.00037 0.00000 0.00108 0.00103 1.80421 D114 0.82618 0.00028 0.00000 0.00548 0.00545 0.83162 D115 0.00297 0.00013 0.00000 0.00420 0.00417 0.00715 D116 -0.00700 0.00009 0.00000 0.00525 0.00524 -0.00176 D117 -1.79158 0.00014 0.00000 -0.01397 -0.01396 -1.80554 D118 -2.66277 0.00024 0.00000 -0.00652 -0.00655 -2.66932 D119 2.64342 0.00015 0.00000 -0.00212 -0.00213 2.64128 D120 1.82021 0.00000 0.00000 -0.00340 -0.00341 1.81681 D121 1.81024 -0.00003 0.00000 -0.00235 -0.00234 1.80790 D122 0.02566 0.00001 0.00000 -0.02157 -0.02154 0.00412 Item Value Threshold Converged? Maximum Force 0.003988 0.000450 NO RMS Force 0.000546 0.000300 NO Maximum Displacement 0.035849 0.001800 NO RMS Displacement 0.007160 0.001200 NO Predicted change in Energy=-1.789793D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.980007 -0.490570 2.722115 2 6 0 2.110393 1.725131 3.281776 3 8 0 1.635166 0.807479 2.343694 4 8 0 1.851696 2.886473 3.221070 5 8 0 1.598297 -1.449248 2.126459 6 6 0 4.730136 1.510798 2.011581 7 6 0 4.641565 0.000600 1.632178 8 1 0 3.875127 2.062746 1.652217 9 1 0 5.596611 1.939791 1.519763 10 1 0 3.745290 -0.217206 1.072253 11 1 0 5.474254 -0.240477 0.980030 12 6 0 5.586048 -0.538267 3.879238 13 1 0 5.959280 -1.276214 4.563263 14 6 0 5.669844 0.815167 4.219231 15 1 0 6.106420 1.096026 5.158503 16 6 0 4.777945 -0.912085 2.837529 17 1 0 4.566215 -1.950991 2.667148 18 6 0 4.943527 1.726348 3.499218 19 1 0 4.856985 2.739904 3.844083 20 6 0 2.864982 -0.366986 3.904413 21 1 0 2.985635 -1.194425 4.561008 22 6 0 2.942892 0.962231 4.238873 23 1 0 3.139074 1.362767 5.204319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289006 0.000000 3 O 1.395367 1.395679 0.000000 4 O 3.416114 1.191354 2.266911 0.000000 5 O 1.191459 3.416677 2.267459 4.478936 0.000000 6 C 3.474700 2.919313 3.191206 3.411856 4.310857 7 C 2.917722 3.478795 3.193077 4.316968 3.407030 8 H 3.354934 2.425641 2.659184 2.689628 4.212239 9 H 4.520190 3.912094 4.201670 4.220787 5.276379 10 H 2.431666 3.365643 2.668177 4.223262 2.690513 11 H 3.912438 4.525175 4.206708 5.284222 4.218823 12 C 3.787444 4.190478 4.447290 5.109542 4.450199 13 H 4.454399 5.046208 5.288310 6.000142 4.998612 14 C 4.190609 3.791643 4.449306 4.457005 5.107325 15 H 5.047826 4.459384 5.291362 5.006198 5.999573 16 C 2.831864 3.777314 3.616329 4.810310 3.302170 17 H 2.970576 4.463486 4.037924 5.574631 3.058206 18 C 3.781674 2.841467 3.622817 3.314012 4.812426 19 H 4.468979 2.981564 4.045435 3.072685 5.578376 20 C 1.481986 2.309553 2.308172 3.475443 2.436576 21 H 2.210933 3.305494 3.278394 4.442407 2.813657 22 C 2.310483 1.480239 2.307769 2.435024 3.476415 23 H 3.307511 2.210354 3.279216 2.812881 4.444620 6 7 8 9 10 6 C 0.000000 7 C 1.559644 0.000000 8 H 1.079273 2.200062 0.000000 9 H 1.084757 2.164534 1.730944 0.000000 10 H 2.199604 1.079011 2.356140 2.877549 0.000000 11 H 2.164434 1.084798 2.883380 2.249411 1.731578 12 C 2.901619 2.496338 3.827812 3.421696 3.372037 13 H 3.973577 3.458018 4.895563 4.442646 4.267365 14 C 2.498134 2.900642 3.371502 2.925281 3.830558 15 H 3.459669 3.972496 4.266996 3.769916 4.898668 16 C 2.560241 1.518046 3.327110 3.246523 2.159961 17 H 3.527127 2.210328 4.197353 4.185259 2.494719 18 C 1.518243 2.560317 2.160106 2.095308 3.332167 19 H 2.210171 3.527423 2.495369 2.567039 4.202786 20 C 3.253872 2.907648 3.463579 4.297623 2.969598 21 H 4.106226 3.570467 4.456616 5.088189 3.701817 22 C 2.907920 3.256545 2.961585 3.923188 3.473097 23 H 3.570289 4.107696 3.694479 4.466362 4.465175 11 12 13 14 15 11 H 0.000000 12 C 2.916604 0.000000 13 H 3.761324 1.073200 0.000000 14 C 3.412486 1.397999 2.139160 0.000000 15 H 4.432325 2.139678 2.450201 1.073178 0.000000 16 C 2.094326 1.370375 2.122805 2.384950 3.344290 17 H 2.568416 2.122501 2.447694 3.358361 4.226511 18 C 3.239812 2.384477 3.343550 1.369747 2.121992 19 H 4.179293 3.358448 4.226284 2.122755 2.447677 20 C 3.921265 2.726567 3.291726 3.060040 3.770950 21 H 4.463927 2.767219 2.974771 3.370497 3.916946 22 C 4.298181 3.060572 3.770207 2.730986 3.297200 23 H 5.086066 3.370082 3.915193 2.770390 2.979662 16 17 18 19 20 16 C 0.000000 17 H 1.073865 0.000000 18 C 2.725175 3.789133 0.000000 19 H 3.788987 4.845020 1.074112 0.000000 20 C 2.257167 2.633266 2.977680 3.691135 0.000000 21 H 2.502493 2.580181 3.673099 4.415300 1.063169 22 C 2.973928 3.686782 2.265724 2.641918 1.372862 23 H 3.669134 4.410778 2.509105 2.588042 2.181038 21 22 23 21 H 0.000000 22 C 2.181000 0.000000 23 H 2.641330 1.063486 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.436615 1.145513 -0.204347 2 6 0 -1.440475 -1.143490 -0.204967 3 8 0 -1.968555 0.001934 0.392575 4 8 0 -1.821714 -2.237495 0.072763 5 8 0 -1.812361 2.241430 0.073778 6 6 0 0.942170 -0.779148 1.442044 7 6 0 0.945432 0.780492 1.440558 8 1 0 -0.011736 -1.175329 1.754988 9 1 0 1.667866 -1.124930 2.170396 10 1 0 -0.004187 1.180793 1.760317 11 1 0 1.679306 1.124434 2.161612 12 6 0 2.296904 0.697187 -0.656652 13 1 0 2.850435 1.222269 -1.411404 14 6 0 2.298311 -0.700810 -0.654481 15 1 0 2.853049 -1.227927 -1.406894 16 6 0 1.370166 1.361119 0.103794 17 1 0 1.239391 2.420726 -0.011603 18 6 0 1.374911 -1.364046 0.109494 19 1 0 1.244361 -2.424284 -0.002623 20 6 0 -0.385985 0.684888 -1.142581 21 1 0 -0.075740 1.318112 -1.938260 22 6 0 -0.388816 -0.687971 -1.141782 23 1 0 -0.077722 -1.323217 -1.935940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2020924 0.9004617 0.6862973 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 824.1886444849 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) = -605.603585226 A.U. after 12 cycles Convg = 0.7255D-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 -0.000149640 -0.000243115 -0.000153287 2 6 -0.000243966 0.000636516 -0.000248782 3 8 0.000023129 -0.000200758 -0.000140004 4 8 0.000063347 -0.000255500 -0.000021810 5 8 0.000190084 0.000531545 0.000304758 6 6 -0.000278954 -0.000267460 -0.000328377 7 6 -0.000194713 0.000618569 -0.000117927 8 1 0.000161309 -0.000110733 0.000068663 9 1 0.000038586 -0.000067686 -0.000030798 10 1 -0.000026645 0.000003375 -0.000023165 11 1 -0.000080678 0.000063133 -0.000050775 12 6 -0.000283909 0.000154231 0.000168772 13 1 -0.000077343 -0.000051335 -0.000064431 14 6 0.000066814 -0.000161297 -0.000228001 15 1 -0.000049020 0.000000946 -0.000026373 16 6 0.000728748 -0.000292402 0.000371144 17 1 -0.000023907 -0.000106688 0.000010858 18 6 -0.000098654 0.000331906 0.000171703 19 1 0.000063355 -0.000123874 0.000090102 20 6 -0.000075337 -0.000141338 -0.000238204 21 1 -0.000022876 -0.000046891 0.000125169 22 6 0.000337913 -0.000219408 0.000528194 23 1 -0.000067643 -0.000051736 -0.000167428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728748 RMS 0.000230975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000640952 RMS 0.000083133 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 26 27 28 29 30 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04440 0.00005 0.00124 0.00297 0.00521 Eigenvalues --- 0.00899 0.01052 0.01196 0.01412 0.01493 Eigenvalues --- 0.01628 0.01779 0.01913 0.02046 0.02352 Eigenvalues --- 0.02428 0.02953 0.03146 0.03231 0.03409 Eigenvalues --- 0.03629 0.04086 0.04231 0.04357 0.04569 Eigenvalues --- 0.05820 0.06263 0.06453 0.06902 0.07264 Eigenvalues --- 0.07323 0.08739 0.09307 0.10933 0.13271 Eigenvalues --- 0.14003 0.14177 0.14942 0.17310 0.17806 Eigenvalues --- 0.19569 0.20006 0.21459 0.22930 0.24570 Eigenvalues --- 0.26621 0.29675 0.29799 0.30799 0.31481 Eigenvalues --- 0.31660 0.32975 0.39951 0.40179 0.40233 Eigenvalues --- 0.40492 0.40870 0.42713 0.47057 0.51077 Eigenvalues --- 0.57321 0.66152 0.75674 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R24 R29 1 -0.44840 -0.37735 -0.30466 -0.26442 -0.24902 R28 D107 D77 D89 D22 1 -0.18884 -0.13054 0.12805 -0.12589 0.12123 RFO step: Lambda0=3.760093621D-08 Lambda=-6.40797607D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04073241 RMS(Int)= 0.00124013 Iteration 2 RMS(Cart)= 0.00119836 RMS(Int)= 0.00057473 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00057473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63686 -0.00005 0.00000 0.00365 0.00362 2.64048 R2 2.25153 -0.00064 0.00000 -0.00423 -0.00423 2.24730 R3 2.80055 -0.00007 0.00000 -0.00485 -0.00502 2.79552 R4 2.63745 0.00009 0.00000 -0.00113 -0.00100 2.63645 R5 2.25133 -0.00024 0.00000 -0.00129 0.00018 2.25151 R6 4.58380 -0.00005 0.00000 0.02754 0.02819 4.61199 R7 2.79725 0.00037 0.00000 0.01447 0.01506 2.81231 R8 5.08266 -0.00003 0.00000 -0.13388 -0.13405 4.94861 R9 2.94730 -0.00036 0.00000 -0.00792 -0.00814 2.93916 R10 2.03953 -0.00024 0.00000 0.00054 0.00099 2.04052 R11 2.04989 0.00002 0.00000 0.00030 0.00030 2.05019 R12 2.86906 0.00018 0.00000 -0.00018 -0.00018 2.86888 R13 2.03903 0.00003 0.00000 -0.00079 -0.00079 2.03825 R14 2.04997 -0.00005 0.00000 -0.00022 -0.00022 2.04975 R15 2.86869 0.00045 0.00000 0.00930 0.00966 2.87835 R16 5.59659 0.00009 0.00000 0.07346 0.07171 5.66829 R17 2.02805 -0.00003 0.00000 -0.00020 -0.00020 2.02785 R18 2.64183 -0.00009 0.00000 0.00054 0.00113 2.64297 R19 2.58963 -0.00022 0.00000 -0.00483 -0.00452 2.58511 R20 2.02801 -0.00004 0.00000 -0.00008 -0.00008 2.02793 R21 2.58845 0.00002 0.00000 0.00220 0.00247 2.59091 R22 2.02931 0.00009 0.00000 0.00177 0.00216 2.03148 R23 4.26543 -0.00001 0.00000 0.04367 0.04305 4.30848 R24 4.72903 0.00005 0.00000 0.06524 0.06571 4.79474 R25 4.97615 0.00004 0.00000 0.05006 0.05012 5.02628 R26 2.02978 -0.00006 0.00000 -0.00065 -0.00027 2.02951 R27 4.28160 -0.00004 0.00000 -0.04427 -0.04506 4.23654 R28 4.74152 -0.00003 0.00000 -0.03895 -0.03864 4.70288 R29 4.99250 -0.00004 0.00000 -0.04475 -0.04482 4.94768 R30 2.00910 0.00010 0.00000 0.00083 0.00090 2.01000 R31 2.59433 0.00000 0.00000 -0.00195 -0.00240 2.59193 R32 2.00970 -0.00016 0.00000 -0.00147 -0.00123 2.00847 A1 2.13383 -0.00012 0.00000 -0.00294 -0.00286 2.13097 A2 1.86122 0.00017 0.00000 0.00083 0.00065 1.86187 A3 2.28796 -0.00006 0.00000 0.00217 0.00226 2.29022 A4 2.13264 0.00007 0.00000 0.00384 0.00531 2.13795 A5 1.45825 -0.00004 0.00000 0.07505 0.07505 1.53331 A6 1.86212 -0.00011 0.00000 -0.00028 -0.00119 1.86093 A7 2.28826 0.00004 0.00000 -0.00365 -0.00422 2.28404 A8 1.92326 -0.00003 0.00000 -0.00096 -0.00043 1.92282 A9 1.94895 0.00001 0.00000 0.00166 0.00214 1.95109 A10 1.89442 -0.00005 0.00000 -0.00248 -0.00221 1.89221 A11 1.96472 0.00000 0.00000 0.00217 0.00128 1.96599 A12 1.85416 0.00000 0.00000 0.00206 0.00218 1.85633 A13 1.94443 0.00001 0.00000 0.00123 0.00095 1.94537 A14 1.85025 0.00003 0.00000 -0.00517 -0.00480 1.84545 A15 1.94858 0.00000 0.00000 0.00122 0.00154 1.95012 A16 1.89424 -0.00006 0.00000 -0.00094 -0.00049 1.89376 A17 1.96482 0.00003 0.00000 0.00135 0.00013 1.96495 A18 1.85540 -0.00001 0.00000 -0.00477 -0.00499 1.85042 A19 1.94475 0.00002 0.00000 0.00217 0.00236 1.94710 A20 1.84914 0.00002 0.00000 0.00042 0.00099 1.85014 A21 1.85614 0.00008 0.00000 -0.04788 -0.04921 1.80693 A22 2.16324 0.00005 0.00000 -0.00982 -0.01247 2.15077 A23 0.88608 0.00003 0.00000 0.00322 0.00292 0.88899 A24 1.33719 0.00001 0.00000 -0.03865 -0.03847 1.29872 A25 2.08270 0.00012 0.00000 0.00238 0.00250 2.08520 A26 2.09672 -0.00010 0.00000 -0.00311 -0.00296 2.09376 A27 2.07637 -0.00001 0.00000 0.00126 0.00096 2.07733 A28 2.08358 -0.00002 0.00000 -0.00211 -0.00196 2.08162 A29 2.07646 0.00008 0.00000 0.00082 0.00048 2.07695 A30 2.09634 -0.00006 0.00000 0.00081 0.00097 2.09731 A31 2.08582 0.00001 0.00000 0.01032 0.00987 2.09569 A32 2.02412 0.00002 0.00000 -0.00019 -0.00026 2.02387 A33 1.72538 -0.00010 0.00000 -0.01336 -0.01346 1.71192 A34 2.15356 -0.00008 0.00000 -0.01477 -0.01548 2.13808 A35 2.09530 0.00001 0.00000 0.00015 0.00040 2.09569 A36 1.64546 0.00000 0.00000 -0.01632 -0.01653 1.62893 A37 1.50033 -0.00001 0.00000 -0.03297 -0.03263 1.46770 A38 1.42923 -0.00001 0.00000 0.02463 0.02481 1.45404 A39 2.08879 -0.00002 0.00000 -0.01196 -0.01219 2.07661 A40 2.02333 0.00011 0.00000 0.00522 0.00518 2.02851 A41 1.71923 0.00000 0.00000 0.01289 0.01263 1.73185 A42 2.14625 -0.00004 0.00000 0.01128 0.01034 2.15659 A43 2.09632 -0.00008 0.00000 -0.00155 -0.00139 2.09493 A44 1.64313 -0.00005 0.00000 0.00936 0.00915 1.65227 A45 1.49846 -0.00001 0.00000 0.02995 0.03039 1.52885 A46 1.43094 -0.00001 0.00000 -0.02266 -0.02241 1.40853 A47 1.67988 0.00003 0.00000 -0.01894 -0.01922 1.66066 A48 1.53157 0.00004 0.00000 -0.03149 -0.03158 1.50000 A49 2.08928 0.00008 0.00000 0.00590 0.00583 2.09511 A50 1.88492 -0.00006 0.00000 0.00426 0.00407 1.88899 A51 1.87641 -0.00001 0.00000 -0.01779 -0.01834 1.85807 A52 1.31677 0.00000 0.00000 0.03118 0.03164 1.34841 A53 2.29190 0.00001 0.00000 -0.02179 -0.02282 2.26908 A54 2.21010 -0.00003 0.00000 -0.00054 -0.00043 2.20967 A55 1.68274 -0.00006 0.00000 -0.00086 -0.00160 1.68114 A56 1.53485 -0.00001 0.00000 0.01680 0.01638 1.55123 A57 1.88553 0.00002 0.00000 -0.00440 -0.00393 1.88160 A58 2.09049 -0.00003 0.00000 -0.00557 -0.00632 2.08417 A59 0.81152 -0.00001 0.00000 -0.00966 -0.00974 0.80178 A60 0.91649 0.00005 0.00000 -0.00822 -0.00814 0.90835 A61 1.73642 -0.00003 0.00000 0.05360 0.05299 1.78941 A62 2.20789 0.00004 0.00000 -0.03743 -0.03783 2.17006 A63 1.87246 0.00000 0.00000 0.01923 0.01874 1.89120 A64 2.28656 -0.00001 0.00000 0.02274 0.02170 2.30825 A65 1.31665 0.00000 0.00000 -0.01942 -0.01900 1.29765 A66 2.20966 0.00001 0.00000 0.00056 0.00084 2.21050 D1 3.04416 -0.00001 0.00000 -0.01472 -0.01420 3.02997 D2 -0.11555 -0.00003 0.00000 -0.01121 -0.01119 -0.12675 D3 -1.86342 0.00004 0.00000 0.04727 0.04821 -1.81521 D4 -2.25221 0.00002 0.00000 0.05706 0.05798 -2.19423 D5 2.77741 0.00000 0.00000 0.04112 0.04170 2.81911 D6 0.06904 0.00003 0.00000 0.02174 0.02201 0.09105 D7 1.25784 0.00002 0.00000 0.05113 0.05151 1.30935 D8 0.86905 -0.00001 0.00000 0.06092 0.06128 0.93033 D9 -0.38452 -0.00002 0.00000 0.04498 0.04500 -0.33951 D10 -3.09289 0.00001 0.00000 0.02560 0.02531 -3.06758 D11 -3.04302 0.00000 0.00000 -0.00728 -0.00789 -3.05091 D12 1.75481 -0.00003 0.00000 0.03810 0.03667 1.79148 D13 0.11600 0.00001 0.00000 -0.00284 -0.00309 0.11291 D14 -1.77024 0.00008 0.00000 0.08533 0.08233 -1.68791 D15 1.85938 -0.00002 0.00000 0.03600 0.03564 1.89501 D16 2.24688 -0.00001 0.00000 0.04703 0.04637 2.29325 D17 -0.07008 0.00000 0.00000 0.01665 0.01700 -0.05308 D18 -2.78115 -0.00001 0.00000 0.03579 0.03545 -2.74569 D19 -1.26264 -0.00001 0.00000 0.04089 0.04085 -1.22179 D20 -0.87514 0.00000 0.00000 0.05191 0.05158 -0.82356 D21 3.09108 0.00001 0.00000 0.02154 0.02221 3.11330 D22 0.38002 0.00000 0.00000 0.04067 0.04067 0.42068 D23 0.00799 -0.00002 0.00000 -0.08691 -0.08652 -0.07853 D24 2.04739 -0.00007 0.00000 -0.09261 -0.09202 1.95537 D25 -2.19464 -0.00006 0.00000 -0.09189 -0.09103 -2.28567 D26 -2.03020 0.00001 0.00000 -0.08886 -0.08905 -2.11925 D27 0.00920 -0.00004 0.00000 -0.09456 -0.09456 -0.08536 D28 2.05036 -0.00004 0.00000 -0.09384 -0.09357 1.95679 D29 2.21040 0.00001 0.00000 -0.08219 -0.08249 2.12791 D30 -2.03339 -0.00005 0.00000 -0.08789 -0.08799 -2.12138 D31 0.00777 -0.00004 0.00000 -0.08717 -0.08700 -0.07923 D32 1.43968 0.00004 0.00000 -0.05391 -0.05341 1.38627 D33 1.81922 0.00001 0.00000 -0.07846 -0.08031 1.73891 D34 1.48246 0.00003 0.00000 -0.00875 -0.00914 1.47332 D35 -2.78106 -0.00001 0.00000 -0.05474 -0.05357 -2.83464 D36 -2.40152 -0.00004 0.00000 -0.07930 -0.08048 -2.48200 D37 -2.73828 -0.00002 0.00000 -0.00958 -0.00931 -2.74759 D38 -0.77380 0.00003 0.00000 -0.05908 -0.05756 -0.83135 D39 -0.39426 0.00000 0.00000 -0.08364 -0.08446 -0.47872 D40 -0.73102 0.00002 0.00000 -0.01393 -0.01329 -0.74431 D41 0.56826 -0.00006 0.00000 0.06397 0.06381 0.63206 D42 -2.97829 -0.00005 0.00000 0.04241 0.04268 -2.93562 D43 -1.17268 0.00000 0.00000 0.04815 0.04865 -1.12404 D44 -1.27650 -0.00001 0.00000 0.02265 0.02261 -1.25388 D45 2.77310 -0.00005 0.00000 0.06892 0.06847 2.84156 D46 -0.77345 -0.00004 0.00000 0.04735 0.04734 -0.72611 D47 1.03216 0.00002 0.00000 0.05309 0.05331 1.08547 D48 0.92835 0.00001 0.00000 0.02759 0.02727 0.95562 D49 -1.50041 -0.00002 0.00000 0.06903 0.06880 -1.43162 D50 1.23622 -0.00001 0.00000 0.04747 0.04767 1.28389 D51 3.04183 0.00004 0.00000 0.05321 0.05364 3.09547 D52 2.93802 0.00003 0.00000 0.02771 0.02760 2.96562 D53 -0.58122 0.00010 0.00000 0.07027 0.07021 -0.51100 D54 2.97369 0.00000 0.00000 0.04452 0.04408 3.01776 D55 1.16542 0.00005 0.00000 0.04567 0.04502 1.21044 D56 1.26936 0.00004 0.00000 0.02044 0.02039 1.28975 D57 -2.78591 0.00006 0.00000 0.06582 0.06615 -2.71976 D58 0.76900 -0.00004 0.00000 0.04006 0.04001 0.80900 D59 -1.03927 0.00001 0.00000 0.04121 0.04096 -0.99831 D60 -0.93533 -0.00001 0.00000 0.01599 0.01632 -0.91900 D61 1.48659 0.00006 0.00000 0.07014 0.07031 1.55691 D62 -1.24169 -0.00005 0.00000 0.04439 0.04418 -1.19751 D63 -3.04995 0.00000 0.00000 0.04554 0.04512 -3.00483 D64 -2.94601 -0.00001 0.00000 0.02032 0.02049 -2.92552 D65 -2.16822 0.00000 0.00000 -0.04964 -0.05048 -2.21870 D66 -1.63792 -0.00005 0.00000 -0.04051 -0.04115 -1.67907 D67 2.28461 -0.00003 0.00000 -0.02670 -0.02708 2.25753 D68 -1.36068 0.00000 0.00000 0.00969 0.00825 -1.35243 D69 0.61166 0.00004 0.00000 0.02420 0.02455 0.63621 D70 1.14195 0.00000 0.00000 0.03333 0.03388 1.17584 D71 -1.21870 0.00002 0.00000 0.04713 0.04795 -1.17075 D72 1.41919 0.00004 0.00000 0.08353 0.08328 1.50247 D73 0.00057 -0.00001 0.00000 -0.01209 -0.01208 -0.01151 D74 -2.89474 0.00003 0.00000 -0.01006 -0.00993 -2.90467 D75 2.89330 0.00001 0.00000 -0.01019 -0.01026 2.88304 D76 -0.00201 0.00004 0.00000 -0.00817 -0.00811 -0.01012 D77 -2.77800 -0.00009 0.00000 -0.01755 -0.01789 -2.79589 D78 -0.06671 0.00002 0.00000 0.00933 0.00930 -0.05742 D79 1.71284 0.00002 0.00000 0.00569 0.00586 1.71870 D80 1.29839 0.00001 0.00000 0.01818 0.01849 1.31688 D81 0.61450 -0.00014 0.00000 -0.02026 -0.02052 0.59398 D82 -2.95740 -0.00003 0.00000 0.00661 0.00667 -2.95073 D83 -1.17785 -0.00003 0.00000 0.00297 0.00324 -1.17461 D84 -1.59230 -0.00004 0.00000 0.01546 0.01586 -1.57644 D85 -0.60767 0.00002 0.00000 -0.01339 -0.01300 -0.62067 D86 2.95593 -0.00003 0.00000 0.00765 0.00756 2.96349 D87 1.17670 -0.00001 0.00000 0.00491 0.00464 1.18134 D88 1.59015 -0.00003 0.00000 0.01573 0.01517 1.60532 D89 2.78205 0.00005 0.00000 -0.01093 -0.01041 2.77164 D90 0.06246 -0.00001 0.00000 0.01011 0.01015 0.07261 D91 -1.71677 0.00001 0.00000 0.00737 0.00722 -1.70954 D92 -1.30332 -0.00001 0.00000 0.01819 0.01776 -1.28556 D93 0.84254 -0.00007 0.00000 0.03911 0.03902 0.88156 D94 -1.09705 -0.00001 0.00000 0.04599 0.04579 -1.05126 D95 2.95032 -0.00007 0.00000 0.04363 0.04336 2.99368 D96 1.01073 -0.00001 0.00000 0.05051 0.05013 1.06086 D97 -0.84006 0.00000 0.00000 0.04264 0.04254 -0.79752 D98 -0.41318 0.00005 0.00000 -0.01208 -0.01189 -0.42507 D99 1.10032 0.00001 0.00000 0.04222 0.04226 1.14257 D100 -2.94930 0.00004 0.00000 0.05064 0.05070 -2.89859 D101 -2.52242 0.00009 0.00000 -0.00408 -0.00373 -2.52614 D102 -1.00892 0.00004 0.00000 0.05022 0.05042 -0.95850 D103 0.00063 -0.00001 0.00000 -0.02332 -0.02366 -0.02304 D104 -0.97196 0.00003 0.00000 -0.02528 -0.02506 -0.99701 D105 -1.79643 0.00005 0.00000 -0.02842 -0.02789 -1.82432 D106 -1.80534 -0.00002 0.00000 -0.05545 -0.05569 -1.86104 D107 2.67406 -0.00001 0.00000 -0.04621 -0.04624 2.62782 D108 1.79584 -0.00001 0.00000 -0.05013 -0.05096 1.74488 D109 0.82325 0.00003 0.00000 -0.05208 -0.05235 0.77090 D110 -0.00122 0.00005 0.00000 -0.05522 -0.05518 -0.05641 D111 -0.01013 -0.00001 0.00000 -0.08225 -0.08299 -0.09312 D112 -1.81392 -0.00001 0.00000 -0.07301 -0.07354 -1.88745 D113 1.80421 -0.00001 0.00000 -0.07623 -0.07624 1.72797 D114 0.83162 0.00004 0.00000 -0.07819 -0.07763 0.75399 D115 0.00715 0.00006 0.00000 -0.08133 -0.08046 -0.07332 D116 -0.00176 -0.00001 0.00000 -0.10836 -0.10827 -0.11003 D117 -1.80554 0.00000 0.00000 -0.09912 -0.09882 -1.90436 D118 -2.66932 -0.00002 0.00000 -0.04661 -0.04713 -2.71645 D119 2.64128 0.00002 0.00000 -0.04857 -0.04852 2.59276 D120 1.81681 0.00004 0.00000 -0.05171 -0.05135 1.76545 D121 1.80790 -0.00002 0.00000 -0.07874 -0.07916 1.72874 D122 0.00412 -0.00002 0.00000 -0.06950 -0.06971 -0.06559 Item Value Threshold Converged? Maximum Force 0.000641 0.000450 NO RMS Force 0.000083 0.000300 YES Maximum Displacement 0.222208 0.001800 NO RMS Displacement 0.040740 0.001200 NO Predicted change in Energy=-4.318204D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.978418 -0.538882 2.762362 2 6 0 2.127487 1.699978 3.218912 3 8 0 1.649602 0.745343 2.320727 4 8 0 1.891592 2.862122 3.103482 5 8 0 1.578624 -1.516613 2.216055 6 6 0 4.756436 1.535526 2.028565 7 6 0 4.605847 0.039628 1.630211 8 1 0 3.943489 2.135535 1.647685 9 1 0 5.661567 1.922275 1.572271 10 1 0 3.677903 -0.144239 1.112065 11 1 0 5.394827 -0.211092 0.929367 12 6 0 5.586706 -0.543801 3.861181 13 1 0 5.966797 -1.295209 4.526347 14 6 0 5.661569 0.803230 4.229939 15 1 0 6.089147 1.064411 5.178929 16 6 0 4.781561 -0.901668 2.814736 17 1 0 4.572073 -1.939126 2.626472 18 6 0 4.934942 1.727030 3.523969 19 1 0 4.848057 2.733973 3.887192 20 6 0 2.866997 -0.370685 3.933066 21 1 0 3.011712 -1.176674 4.611878 22 6 0 2.945116 0.967473 4.223743 23 1 0 3.106922 1.400457 5.180805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289793 0.000000 3 O 1.397281 1.395148 0.000000 4 O 3.419171 1.191448 2.269805 0.000000 5 O 1.189220 3.413712 2.265489 4.478704 0.000000 6 C 3.543870 2.890561 3.219031 3.335061 4.410124 7 C 2.918873 3.379793 3.116765 4.183799 3.453864 8 H 3.500930 2.440559 2.765417 2.618693 4.387917 9 H 4.586851 3.905197 4.247495 4.176199 5.376879 10 H 2.401556 3.200583 2.523137 4.024283 2.740287 11 H 3.890908 4.423767 4.108206 5.142380 4.233598 12 C 3.771892 4.172918 4.419917 5.082153 4.440441 13 H 4.426154 5.041907 5.259921 5.992932 4.964124 14 C 4.185767 3.783658 4.443458 4.440796 5.109583 15 H 5.030749 4.465463 5.289676 5.015846 5.982067 16 C 2.827007 3.738453 3.572934 4.754094 3.315928 17 H 2.950627 4.423807 3.980036 5.519466 3.050852 18 C 3.802031 2.824110 3.633862 3.275244 4.847342 19 H 4.495737 2.986176 4.079041 3.061260 5.616883 20 C 1.479328 2.311825 2.308073 3.477163 2.433348 21 H 2.212506 3.316223 3.286162 4.454413 2.812341 22 C 2.310680 1.488209 2.312826 2.440203 3.474017 23 H 3.299003 2.213149 3.276125 2.815805 4.431110 6 7 8 9 10 6 C 0.000000 7 C 1.555337 0.000000 8 H 1.079798 2.198146 0.000000 9 H 1.084915 2.159227 1.732905 0.000000 10 H 2.196547 1.078593 2.356861 2.901240 0.000000 11 H 2.160198 1.084681 2.851143 2.244043 1.727911 12 C 2.893342 2.505933 3.844290 3.365448 3.370581 13 H 3.964460 3.467215 4.914313 4.378576 4.268616 14 C 2.490295 2.907958 3.375629 2.883654 3.814940 15 H 3.452949 3.980422 4.268588 3.731855 4.879991 16 C 2.560979 1.523159 3.359907 3.208237 2.165837 17 H 3.530537 2.215659 4.237452 4.148344 2.512884 18 C 1.518147 2.557723 2.161087 2.091706 3.301375 19 H 2.213405 3.523084 2.488326 2.584476 4.165897 20 C 3.291010 2.914635 3.558502 4.317481 2.943958 21 H 4.132021 3.593187 4.541517 5.085709 3.709234 22 C 2.902132 3.216416 2.999532 3.914213 3.384585 23 H 3.560303 4.087217 3.704473 4.451969 4.389390 11 12 13 14 15 11 H 0.000000 12 C 2.956864 0.000000 13 H 3.800096 1.073093 0.000000 14 C 3.463203 1.398599 2.141137 0.000000 15 H 4.490854 2.138984 2.451252 1.073136 0.000000 16 C 2.099431 1.367982 2.118789 2.384092 3.341355 17 H 2.557966 2.121537 2.443238 3.358367 4.223480 18 C 3.271050 2.386457 3.347150 1.371053 2.123710 19 H 4.209643 3.360071 4.230177 2.122980 2.448740 20 C 3.929072 2.726161 3.288691 3.045627 3.740846 21 H 4.491378 2.755843 2.958698 3.329811 3.848976 22 C 4.271184 3.064865 3.787064 2.721421 3.287356 23 H 5.089826 3.416266 3.984196 2.790528 3.001100 16 17 18 19 20 16 C 0.000000 17 H 1.075011 0.000000 18 C 2.727012 3.791817 0.000000 19 H 3.791104 4.848035 1.073971 0.000000 20 C 2.279948 2.659790 2.973914 3.683152 0.000000 21 H 2.537265 2.637783 3.648816 4.380696 1.063648 22 C 2.975151 3.694129 2.241878 2.618201 1.371591 23 H 3.701686 4.452427 2.488657 2.546223 2.179762 21 22 23 21 H 0.000000 22 C 2.180012 0.000000 23 H 2.640900 1.062838 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.492070 1.101418 -0.196366 2 6 0 -1.370230 -1.185045 -0.216262 3 8 0 -1.955362 -0.076290 0.395883 4 8 0 -1.677967 -2.303335 0.056269 5 8 0 -1.936326 2.167813 0.085917 6 6 0 1.007729 -0.845008 1.391540 7 6 0 0.859500 0.700389 1.485632 8 1 0 0.112107 -1.354012 1.715176 9 1 0 1.797043 -1.155431 2.068047 10 1 0 -0.136451 0.988730 1.782792 11 1 0 1.521170 1.062868 2.264948 12 6 0 2.250783 0.854477 -0.592898 13 1 0 2.779177 1.466936 -1.298039 14 6 0 2.326374 -0.538074 -0.698565 15 1 0 2.904139 -0.973499 -1.491163 16 6 0 1.289131 1.408130 0.207143 17 1 0 1.098867 2.465442 0.167893 18 6 0 1.441943 -1.307618 0.012330 19 1 0 1.373764 -2.362438 -0.177722 20 6 0 -0.417150 0.710473 -1.134513 21 1 0 -0.115015 1.377518 -1.905948 22 6 0 -0.351927 -0.659213 -1.165643 23 1 0 -0.042050 -1.261192 -1.984924 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2017282 0.9056472 0.6899302 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 825.0605328606 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) = -605.603340323 A.U. after 15 cycles Convg = 0.5587D-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 0.000996662 0.002071103 0.001656625 2 6 0.000861196 -0.001641342 0.001853037 3 8 -0.000221547 0.001387182 0.000962409 4 8 -0.000480317 -0.000987721 -0.000217530 5 8 -0.001047505 -0.003047958 -0.001795337 6 6 0.000261146 0.001337110 -0.000526155 7 6 0.000533154 -0.003062662 0.000616533 8 1 0.000228098 -0.000308770 0.000457922 9 1 -0.000206391 0.000337106 -0.000133918 10 1 0.000190748 0.000186646 0.000271779 11 1 0.000286324 -0.000085754 0.000204331 12 6 0.001059796 0.001133786 0.000297647 13 1 0.000054779 0.000160112 0.000149317 14 6 -0.000362285 -0.000073656 0.000282478 15 1 0.000065464 0.000120917 0.000008662 16 6 -0.001589151 0.000207750 -0.002121270 17 1 -0.000024948 0.000804672 0.000070190 18 6 0.001504732 -0.001018503 0.000875080 19 1 0.000095495 0.000002279 -0.000278228 20 6 0.000212850 -0.000307333 -0.000846297 21 1 -0.000526439 0.000158762 -0.000409378 22 6 -0.002869966 0.002462982 -0.001870874 23 1 0.000978105 0.000163289 0.000492978 ------------------------------------------------------------------- Cartesian Forces: Max 0.003062662 RMS 0.001081191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003682812 RMS 0.000418159 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 23 24 25 26 27 30 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04540 0.00029 0.00196 0.00358 0.00516 Eigenvalues --- 0.00855 0.01062 0.01205 0.01420 0.01496 Eigenvalues --- 0.01625 0.01766 0.01893 0.02038 0.02352 Eigenvalues --- 0.02430 0.02951 0.03150 0.03225 0.03406 Eigenvalues --- 0.03621 0.04100 0.04222 0.04361 0.04608 Eigenvalues --- 0.05780 0.06222 0.06431 0.06926 0.07258 Eigenvalues --- 0.07314 0.08731 0.09308 0.10917 0.13290 Eigenvalues --- 0.14009 0.14201 0.14944 0.17254 0.17816 Eigenvalues --- 0.19602 0.19994 0.21463 0.22934 0.24388 Eigenvalues --- 0.26678 0.29626 0.29860 0.30733 0.31429 Eigenvalues --- 0.31625 0.32887 0.39950 0.40181 0.40233 Eigenvalues --- 0.40492 0.40869 0.42711 0.47104 0.51012 Eigenvalues --- 0.57258 0.66264 0.76041 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R24 R29 1 -0.44453 -0.37540 -0.29825 -0.27160 -0.23923 R28 D107 D22 D77 D89 1 -0.17403 -0.14275 0.12746 0.12606 -0.12419 RFO step: Lambda0=1.523945890D-06 Lambda=-4.53019375D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02069979 RMS(Int)= 0.00029323 Iteration 2 RMS(Cart)= 0.00031013 RMS(Int)= 0.00012497 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00012497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64048 0.00023 0.00000 -0.00386 -0.00384 2.63664 R2 2.24730 0.00368 0.00000 0.00405 0.00405 2.25135 R3 2.79552 -0.00025 0.00000 0.00330 0.00327 2.79880 R4 2.63645 -0.00082 0.00000 0.00042 0.00045 2.63690 R5 2.25151 -0.00063 0.00000 -0.00075 -0.00044 2.25107 R6 4.61199 0.00063 0.00000 0.00003 0.00022 4.61221 R7 2.81231 -0.00222 0.00000 -0.01377 -0.01366 2.79864 R8 4.94861 0.00021 0.00000 0.08388 0.08370 5.03232 R9 2.93916 0.00128 0.00000 0.00856 0.00841 2.94757 R10 2.04052 0.00009 0.00000 -0.00177 -0.00169 2.03883 R11 2.05019 0.00000 0.00000 -0.00019 -0.00019 2.05000 R12 2.86888 0.00034 0.00000 0.00036 0.00035 2.86923 R13 2.03825 -0.00033 0.00000 0.00027 0.00027 2.03852 R14 2.04975 0.00010 0.00000 0.00013 0.00013 2.04988 R15 2.87835 -0.00207 0.00000 -0.00935 -0.00934 2.86901 R16 5.66829 -0.00055 0.00000 -0.04732 -0.04762 5.62067 R17 2.02785 0.00000 0.00000 0.00010 0.00010 2.02795 R18 2.64297 -0.00038 0.00000 -0.00204 -0.00187 2.64110 R19 2.58511 0.00151 0.00000 0.00460 0.00469 2.58980 R20 2.02793 0.00006 0.00000 0.00001 0.00001 2.02794 R21 2.59091 -0.00058 0.00000 -0.00231 -0.00224 2.58868 R22 2.03148 -0.00067 0.00000 -0.00188 -0.00187 2.02961 R23 4.30848 0.00034 0.00000 -0.04046 -0.04057 4.26791 R24 4.79474 0.00004 0.00000 -0.04639 -0.04627 4.74847 R25 5.02628 -0.00014 0.00000 -0.04770 -0.04766 4.97862 R26 2.02951 -0.00010 0.00000 -0.00018 -0.00013 2.02938 R27 4.23654 0.00042 0.00000 0.03943 0.03931 4.27585 R28 4.70288 0.00013 0.00000 0.01721 0.01722 4.72010 R29 4.94768 0.00014 0.00000 0.03862 0.03863 4.98631 R30 2.01000 -0.00052 0.00000 -0.00052 -0.00056 2.00944 R31 2.59193 0.00070 0.00000 0.00376 0.00371 2.59564 R32 2.00847 0.00056 0.00000 0.00129 0.00137 2.00984 A1 2.13097 0.00046 0.00000 0.00289 0.00289 2.13385 A2 1.86187 -0.00083 0.00000 -0.00125 -0.00126 1.86061 A3 2.29022 0.00037 0.00000 -0.00167 -0.00167 2.28856 A4 2.13795 -0.00074 0.00000 -0.00656 -0.00626 2.13169 A5 1.53331 -0.00003 0.00000 -0.02860 -0.02850 1.50481 A6 1.86093 0.00053 0.00000 0.00213 0.00188 1.86281 A7 2.28404 0.00022 0.00000 0.00452 0.00446 2.28850 A8 1.92282 0.00031 0.00000 0.00084 0.00096 1.92378 A9 1.95109 0.00016 0.00000 -0.00004 0.00004 1.95113 A10 1.89221 0.00007 0.00000 0.00211 0.00219 1.89441 A11 1.96599 -0.00009 0.00000 -0.00116 -0.00144 1.96455 A12 1.85633 0.00004 0.00000 -0.00107 -0.00108 1.85525 A13 1.94537 -0.00016 0.00000 -0.00378 -0.00374 1.94163 A14 1.84545 -0.00002 0.00000 0.00441 0.00451 1.84996 A15 1.95012 0.00001 0.00000 -0.00268 -0.00259 1.94753 A16 1.89376 0.00000 0.00000 -0.00026 -0.00014 1.89361 A17 1.96495 -0.00002 0.00000 0.00021 -0.00013 1.96482 A18 1.85042 0.00011 0.00000 0.00450 0.00445 1.85486 A19 1.94710 -0.00017 0.00000 -0.00143 -0.00136 1.94575 A20 1.85014 0.00009 0.00000 0.00015 0.00028 1.85041 A21 1.80693 -0.00009 0.00000 0.03221 0.03199 1.83893 A22 2.15077 -0.00012 0.00000 0.01683 0.01634 2.16711 A23 0.88899 -0.00046 0.00000 -0.00162 -0.00182 0.88717 A24 1.29872 0.00030 0.00000 0.02620 0.02627 1.32499 A25 2.08520 -0.00039 0.00000 -0.00165 -0.00161 2.08359 A26 2.09376 0.00008 0.00000 0.00107 0.00111 2.09487 A27 2.07733 0.00030 0.00000 -0.00023 -0.00030 2.07703 A28 2.08162 0.00022 0.00000 0.00183 0.00189 2.08350 A29 2.07695 -0.00021 0.00000 -0.00056 -0.00066 2.07629 A30 2.09731 0.00001 0.00000 -0.00084 -0.00080 2.09651 A31 2.09569 -0.00012 0.00000 -0.00559 -0.00580 2.08989 A32 2.02387 -0.00026 0.00000 -0.00185 -0.00193 2.02194 A33 1.71192 0.00032 0.00000 0.01122 0.01126 1.72318 A34 2.13808 0.00016 0.00000 0.01397 0.01389 2.15197 A35 2.09569 0.00033 0.00000 0.00060 0.00072 2.09641 A36 1.62893 -0.00012 0.00000 0.01167 0.01163 1.64055 A37 1.46770 0.00012 0.00000 0.01747 0.01752 1.48522 A38 1.45404 -0.00004 0.00000 -0.01431 -0.01427 1.43977 A39 2.07661 0.00006 0.00000 0.00763 0.00752 2.08413 A40 2.02851 -0.00024 0.00000 -0.00290 -0.00294 2.02557 A41 1.73185 -0.00021 0.00000 -0.01148 -0.01148 1.72037 A42 2.15659 -0.00007 0.00000 -0.00947 -0.00969 2.14690 A43 2.09493 0.00018 0.00000 0.00117 0.00124 2.09617 A44 1.65227 0.00032 0.00000 -0.00375 -0.00381 1.64847 A45 1.52885 0.00014 0.00000 -0.01538 -0.01525 1.51361 A46 1.40853 -0.00003 0.00000 0.01207 0.01214 1.42067 A47 1.66066 0.00011 0.00000 0.01277 0.01270 1.67336 A48 1.50000 0.00009 0.00000 0.01526 0.01518 1.51518 A49 2.09511 -0.00037 0.00000 -0.00599 -0.00599 2.08911 A50 1.88899 0.00019 0.00000 -0.00238 -0.00252 1.88647 A51 1.85807 -0.00005 0.00000 0.01351 0.01347 1.87154 A52 1.34841 -0.00001 0.00000 -0.01355 -0.01347 1.33494 A53 2.26908 -0.00017 0.00000 0.01790 0.01781 2.28689 A54 2.20967 0.00014 0.00000 -0.00061 -0.00068 2.20899 A55 1.68114 0.00041 0.00000 0.01197 0.01184 1.69298 A56 1.55123 0.00024 0.00000 0.00300 0.00300 1.55422 A57 1.88160 -0.00017 0.00000 0.00176 0.00195 1.88355 A58 2.08417 0.00014 0.00000 0.00746 0.00730 2.09147 A59 0.80178 0.00012 0.00000 0.00535 0.00523 0.80701 A60 0.90835 -0.00002 0.00000 0.00309 0.00304 0.91139 A61 1.78941 -0.00020 0.00000 -0.02524 -0.02540 1.76401 A62 2.17006 -0.00004 0.00000 0.01153 0.01125 2.18131 A63 1.89120 -0.00012 0.00000 -0.01417 -0.01429 1.87691 A64 2.30825 -0.00013 0.00000 -0.01703 -0.01723 2.29102 A65 1.29765 -0.00008 0.00000 0.00185 0.00190 1.29955 A66 2.21050 0.00007 0.00000 -0.00150 -0.00167 2.20884 D1 3.02997 0.00015 0.00000 0.01165 0.01171 3.04168 D2 -0.12675 0.00021 0.00000 0.00937 0.00935 -0.11740 D3 -1.81521 -0.00018 0.00000 -0.03181 -0.03168 -1.84689 D4 -2.19423 -0.00003 0.00000 -0.03736 -0.03727 -2.23150 D5 2.81911 -0.00017 0.00000 -0.03243 -0.03230 2.78681 D6 0.09105 -0.00014 0.00000 -0.01294 -0.01289 0.07816 D7 1.30935 -0.00011 0.00000 -0.03432 -0.03427 1.27508 D8 0.93033 0.00004 0.00000 -0.03987 -0.03987 0.89046 D9 -0.33951 -0.00010 0.00000 -0.03494 -0.03490 -0.37441 D10 -3.06758 -0.00007 0.00000 -0.01545 -0.01548 -3.08306 D11 -3.05091 -0.00004 0.00000 0.00140 0.00132 -3.04959 D12 1.79148 -0.00005 0.00000 -0.02886 -0.02912 1.76236 D13 0.11291 -0.00013 0.00000 -0.00237 -0.00239 0.11052 D14 -1.68791 -0.00050 0.00000 -0.03300 -0.03362 -1.72153 D15 1.89501 0.00008 0.00000 -0.01587 -0.01596 1.87905 D16 2.29325 0.00001 0.00000 -0.02243 -0.02257 2.27067 D17 -0.05308 0.00010 0.00000 -0.00568 -0.00565 -0.05874 D18 -2.74569 0.00002 0.00000 -0.02004 -0.02008 -2.76577 D19 -1.22179 0.00000 0.00000 -0.01987 -0.01993 -1.24173 D20 -0.82356 -0.00008 0.00000 -0.02643 -0.02654 -0.85010 D21 3.11330 0.00001 0.00000 -0.00968 -0.00962 3.10367 D22 0.42068 -0.00006 0.00000 -0.02404 -0.02405 0.39664 D23 -0.07853 0.00020 0.00000 0.05117 0.05121 -0.02731 D24 1.95537 0.00034 0.00000 0.05497 0.05506 2.01043 D25 -2.28567 0.00044 0.00000 0.05511 0.05524 -2.23043 D26 -2.11925 0.00001 0.00000 0.05119 0.05116 -2.06810 D27 -0.08536 0.00015 0.00000 0.05499 0.05500 -0.03036 D28 1.95679 0.00025 0.00000 0.05513 0.05518 2.01197 D29 2.12791 0.00005 0.00000 0.04510 0.04505 2.17296 D30 -2.12138 0.00019 0.00000 0.04890 0.04890 -2.07248 D31 -0.07923 0.00029 0.00000 0.04904 0.04907 -0.03015 D32 1.38627 -0.00008 0.00000 0.01605 0.01604 1.40232 D33 1.73891 -0.00034 0.00000 0.02664 0.02640 1.76531 D34 1.47332 -0.00013 0.00000 -0.00126 -0.00133 1.47199 D35 -2.83464 0.00012 0.00000 0.01793 0.01805 -2.81658 D36 -2.48200 -0.00013 0.00000 0.02851 0.02841 -2.45359 D37 -2.74759 0.00007 0.00000 0.00062 0.00068 -2.74691 D38 -0.83135 0.00004 0.00000 0.02065 0.02090 -0.81045 D39 -0.47872 -0.00022 0.00000 0.03124 0.03126 -0.44746 D40 -0.74431 -0.00001 0.00000 0.00334 0.00353 -0.74078 D41 0.63206 0.00000 0.00000 -0.03516 -0.03518 0.59688 D42 -2.93562 0.00005 0.00000 -0.02067 -0.02059 -2.95621 D43 -1.12404 -0.00026 0.00000 -0.02599 -0.02582 -1.14986 D44 -1.25388 -0.00020 0.00000 -0.01212 -0.01214 -1.26603 D45 2.84156 0.00002 0.00000 -0.03921 -0.03929 2.80227 D46 -0.72611 0.00007 0.00000 -0.02472 -0.02470 -0.75081 D47 1.08547 -0.00025 0.00000 -0.03004 -0.02993 1.05554 D48 0.95562 -0.00018 0.00000 -0.01617 -0.01625 0.93937 D49 -1.43162 -0.00003 0.00000 -0.03984 -0.03988 -1.47150 D50 1.28389 0.00002 0.00000 -0.02536 -0.02529 1.25860 D51 3.09547 -0.00029 0.00000 -0.03067 -0.03052 3.06495 D52 2.96562 -0.00022 0.00000 -0.01681 -0.01684 2.94878 D53 -0.51100 -0.00010 0.00000 -0.04116 -0.04118 -0.55218 D54 3.01776 -0.00005 0.00000 -0.02275 -0.02286 2.99490 D55 1.21044 -0.00008 0.00000 -0.02189 -0.02205 1.18839 D56 1.28975 0.00010 0.00000 -0.01073 -0.01069 1.27907 D57 -2.71976 0.00004 0.00000 -0.03657 -0.03650 -2.75626 D58 0.80900 0.00010 0.00000 -0.01815 -0.01818 0.79082 D59 -0.99831 0.00006 0.00000 -0.01729 -0.01737 -1.01568 D60 -0.91900 0.00024 0.00000 -0.00613 -0.00600 -0.92501 D61 1.55691 -0.00006 0.00000 -0.04127 -0.04125 1.51566 D62 -1.19751 0.00000 0.00000 -0.02286 -0.02293 -1.22044 D63 -3.00483 -0.00004 0.00000 -0.02200 -0.02212 -3.02695 D64 -2.92552 0.00014 0.00000 -0.01084 -0.01076 -2.93628 D65 -2.21870 -0.00011 0.00000 0.01517 0.01494 -2.20376 D66 -1.67907 -0.00012 0.00000 0.00887 0.00874 -1.67033 D67 2.25753 -0.00013 0.00000 0.01114 0.01100 2.26853 D68 -1.35243 -0.00044 0.00000 -0.02019 -0.02055 -1.37298 D69 0.63621 -0.00001 0.00000 -0.01219 -0.01206 0.62415 D70 1.17584 -0.00003 0.00000 -0.01850 -0.01826 1.15757 D71 -1.17075 -0.00004 0.00000 -0.01622 -0.01600 -1.18675 D72 1.50247 -0.00035 0.00000 -0.04756 -0.04755 1.45493 D73 -0.01151 0.00006 0.00000 0.00676 0.00677 -0.00474 D74 -2.90467 0.00000 0.00000 0.00496 0.00496 -2.89970 D75 2.88304 0.00004 0.00000 0.00329 0.00331 2.88636 D76 -0.01012 -0.00002 0.00000 0.00149 0.00151 -0.00861 D77 -2.79589 0.00019 0.00000 0.01160 0.01154 -2.78435 D78 -0.05742 -0.00001 0.00000 -0.00820 -0.00823 -0.06564 D79 1.71870 -0.00009 0.00000 -0.00757 -0.00752 1.71118 D80 1.31688 -0.00005 0.00000 -0.01449 -0.01446 1.30242 D81 0.59398 0.00028 0.00000 0.01548 0.01541 0.60940 D82 -2.95073 0.00008 0.00000 -0.00432 -0.00436 -2.95509 D83 -1.17461 0.00000 0.00000 -0.00369 -0.00365 -1.17827 D84 -1.57644 0.00004 0.00000 -0.01061 -0.01059 -1.58702 D85 -0.62067 0.00009 0.00000 0.00805 0.00819 -0.61248 D86 2.96349 0.00014 0.00000 -0.00608 -0.00606 2.95743 D87 1.18134 0.00004 0.00000 -0.00587 -0.00586 1.17547 D88 1.60532 0.00012 0.00000 -0.01074 -0.01084 1.59448 D89 2.77164 -0.00001 0.00000 0.00585 0.00598 2.77762 D90 0.07261 0.00004 0.00000 -0.00828 -0.00827 0.06434 D91 -1.70954 -0.00006 0.00000 -0.00808 -0.00807 -1.71761 D92 -1.28556 0.00002 0.00000 -0.01294 -0.01305 -1.29861 D93 0.88156 -0.00002 0.00000 -0.01405 -0.01406 0.86750 D94 -1.05126 -0.00026 0.00000 -0.01881 -0.01890 -1.07016 D95 2.99368 -0.00012 0.00000 -0.01569 -0.01571 2.97797 D96 1.06086 -0.00036 0.00000 -0.02045 -0.02054 1.04032 D97 -0.79752 -0.00006 0.00000 -0.01832 -0.01833 -0.81585 D98 -0.42507 0.00002 0.00000 0.00546 0.00554 -0.41953 D99 1.14257 -0.00011 0.00000 -0.01514 -0.01516 1.12741 D100 -2.89859 -0.00016 0.00000 -0.02312 -0.02308 -2.92167 D101 -2.52614 -0.00008 0.00000 0.00066 0.00080 -2.52535 D102 -0.95850 -0.00021 0.00000 -0.01994 -0.01990 -0.97841 D103 -0.02304 -0.00001 0.00000 0.01129 0.01124 -0.01179 D104 -0.99701 -0.00028 0.00000 0.00227 0.00233 -0.99468 D105 -1.82432 -0.00035 0.00000 0.00280 0.00293 -1.82139 D106 -1.86104 -0.00011 0.00000 0.01496 0.01483 -1.84620 D107 2.62782 0.00008 0.00000 0.03005 0.02999 2.65780 D108 1.74488 0.00016 0.00000 0.02999 0.02985 1.77473 D109 0.77090 -0.00010 0.00000 0.02098 0.02094 0.79184 D110 -0.05641 -0.00018 0.00000 0.02151 0.02154 -0.03486 D111 -0.09312 0.00007 0.00000 0.03367 0.03344 -0.05968 D112 -1.88745 0.00026 0.00000 0.04876 0.04860 -1.83886 D113 1.72797 0.00020 0.00000 0.03911 0.03921 1.76718 D114 0.75399 -0.00007 0.00000 0.03010 0.03030 0.78429 D115 -0.07332 -0.00014 0.00000 0.03063 0.03090 -0.04242 D116 -0.11003 0.00011 0.00000 0.04279 0.04280 -0.06723 D117 -1.90436 0.00029 0.00000 0.05788 0.05795 -1.84641 D118 -2.71645 0.00017 0.00000 0.03408 0.03402 -2.68242 D119 2.59276 -0.00010 0.00000 0.02507 0.02511 2.61787 D120 1.76545 -0.00017 0.00000 0.02560 0.02571 1.79117 D121 1.72874 0.00007 0.00000 0.03776 0.03761 1.76635 D122 -0.06559 0.00026 0.00000 0.05285 0.05277 -0.01283 Item Value Threshold Converged? Maximum Force 0.003683 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 0.107624 0.001800 NO RMS Displacement 0.020709 0.001200 NO Predicted change in Energy=-2.515325D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.977151 -0.518507 2.741979 2 6 0 2.109337 1.709347 3.251017 3 8 0 1.630427 0.770664 2.336346 4 8 0 1.854674 2.869490 3.160435 5 8 0 1.590952 -1.490249 2.171089 6 6 0 4.749181 1.525843 2.020684 7 6 0 4.625431 0.020292 1.632174 8 1 0 3.914149 2.103546 1.655977 9 1 0 5.633501 1.933850 1.542848 10 1 0 3.712790 -0.176376 1.091731 11 1 0 5.437776 -0.229005 0.957914 12 6 0 5.585171 -0.541355 3.870700 13 1 0 5.958320 -1.287704 4.545504 14 6 0 5.670554 0.807831 4.225276 15 1 0 6.104054 1.077652 5.169153 16 6 0 4.774147 -0.904174 2.827256 17 1 0 4.559458 -1.940941 2.646848 18 6 0 4.948578 1.728071 3.512219 19 1 0 4.864057 2.738236 3.866752 20 6 0 2.868874 -0.367708 3.914851 21 1 0 3.000236 -1.182789 4.585003 22 6 0 2.940789 0.967993 4.226918 23 1 0 3.127784 1.384984 5.187289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289088 0.000000 3 O 1.395248 1.395386 0.000000 4 O 3.415937 1.191214 2.265938 0.000000 5 O 1.191364 3.416487 2.267289 4.478356 0.000000 6 C 3.519060 2.918248 3.224371 3.388597 4.369650 7 C 2.921534 3.435737 3.166855 4.258005 3.432234 8 H 3.436062 2.440675 2.730360 2.662988 4.310215 9 H 4.562988 3.922751 4.243494 4.215631 5.334917 10 H 2.419260 3.284742 2.604264 4.124249 2.719095 11 H 3.904181 4.482637 4.170770 5.224020 4.226179 12 C 3.780522 4.187014 4.440230 5.104405 4.443295 13 H 4.437800 5.047047 5.277113 6.003381 4.975216 14 C 4.195303 3.800549 4.460052 4.466012 5.113121 15 H 5.046804 4.476165 5.303997 5.030196 5.995882 16 C 2.824748 3.756498 3.595700 4.782768 3.302540 17 H 2.949692 4.437648 4.003554 5.542552 3.039984 18 C 3.803914 2.851292 3.648209 3.316448 4.840441 19 H 4.495077 3.004368 4.082872 3.093945 5.609686 20 C 1.481059 2.309054 2.306799 3.475226 2.435957 21 H 2.210139 3.307215 3.278539 4.445523 2.812045 22 C 2.311562 1.480979 2.308733 2.435718 3.477275 23 H 3.305567 2.211694 3.278314 2.816505 4.441427 6 7 8 9 10 6 C 0.000000 7 C 1.559787 0.000000 8 H 1.078902 2.201462 0.000000 9 H 1.084812 2.164691 1.731405 0.000000 10 H 2.198774 1.078736 2.357321 2.888891 0.000000 11 H 2.164055 1.084749 2.872198 2.249088 1.730969 12 C 2.897369 2.499510 3.833120 3.398216 3.370711 13 H 3.968977 3.460482 4.901895 4.415865 4.266849 14 C 2.494934 2.904596 3.371221 2.909418 3.823690 15 H 3.456793 3.976752 4.265038 3.755608 4.890410 16 C 2.560500 1.518214 3.340340 3.231497 2.160605 17 H 3.527984 2.209152 4.213802 4.169699 2.499786 18 C 1.518332 2.560372 2.157929 2.095206 3.318562 19 H 2.211574 3.526684 2.488510 2.576744 4.185824 20 C 3.272454 2.906312 3.507450 4.308913 2.952763 21 H 4.119615 3.578808 4.496046 5.089423 3.704532 22 C 2.906707 3.235561 2.974331 3.922730 3.425633 23 H 3.560359 4.091964 3.688477 4.456660 4.421953 11 12 13 14 15 11 H 0.000000 12 C 2.933191 0.000000 13 H 3.776587 1.073144 0.000000 14 C 3.435822 1.397611 2.139305 0.000000 15 H 4.459352 2.139253 2.450528 1.073141 0.000000 16 C 2.095398 1.370465 2.121730 2.385156 3.343766 17 H 2.560208 2.123380 2.447126 3.358827 4.226075 18 C 3.254833 2.384126 3.343974 1.369869 2.122170 19 H 4.194641 3.357937 4.226856 2.122602 2.447731 20 C 3.919435 2.722200 3.284630 3.054123 3.758821 21 H 4.472928 2.757455 2.960207 3.350011 3.883878 22 C 4.284173 3.065580 3.780894 2.734460 3.302436 23 H 5.082188 3.388649 3.945515 2.779254 2.992151 16 17 18 19 20 16 C 0.000000 17 H 1.074023 0.000000 18 C 2.725494 3.789715 0.000000 19 H 3.788903 4.845168 1.073904 0.000000 20 C 2.258479 2.634572 2.979861 3.691878 0.000000 21 H 2.512780 2.600464 3.663333 4.400472 1.063352 22 C 2.970735 3.684917 2.262682 2.638644 1.373556 23 H 3.677025 4.423269 2.497771 2.567052 2.181299 21 22 23 21 H 0.000000 22 C 2.181198 0.000000 23 H 2.640545 1.063560 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467128 1.123154 -0.198413 2 6 0 -1.410746 -1.165202 -0.211454 3 8 0 -1.970470 -0.037428 0.390158 4 8 0 -1.760258 -2.269997 0.064698 5 8 0 -1.874383 2.206869 0.082753 6 6 0 0.985076 -0.815610 1.417655 7 6 0 0.905517 0.741487 1.462987 8 1 0 0.060351 -1.273258 1.733049 9 1 0 1.742484 -1.142971 2.121917 10 1 0 -0.069710 1.080082 1.775969 11 1 0 1.605957 1.100259 2.209542 12 6 0 2.273153 0.780510 -0.628806 13 1 0 2.809456 1.352852 -1.361228 14 6 0 2.320481 -0.615351 -0.680269 15 1 0 2.888890 -1.094626 -1.454115 16 6 0 1.323449 1.384842 0.152871 17 1 0 1.156406 2.443049 0.076591 18 6 0 1.422330 -1.337289 0.060455 19 1 0 1.327193 -2.396210 -0.090895 20 6 0 -0.400619 0.695534 -1.132885 21 1 0 -0.097712 1.344347 -1.919018 22 6 0 -0.372845 -0.677650 -1.148659 23 1 0 -0.054426 -1.295617 -1.953574 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2026739 0.9000045 0.6859713 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 824.1665494510 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) = -605.603566941 A.U. after 13 cycles Convg = 0.8609D-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 -0.000250298 -0.000210238 -0.000167802 2 6 -0.000081961 0.000345629 -0.000242706 3 8 -0.000029542 -0.000170800 -0.000307126 4 8 -0.000022046 0.000140349 0.000136177 5 8 0.000204144 0.000357187 0.000202696 6 6 -0.000086394 -0.000272345 0.000009378 7 6 -0.000005903 0.000763099 -0.000132766 8 1 -0.000292275 -0.000054809 -0.000157675 9 1 -0.000008024 -0.000011830 -0.000023407 10 1 0.000060893 0.000030398 -0.000133443 11 1 -0.000039831 0.000043479 0.000001379 12 6 -0.000098456 -0.000012505 0.000025864 13 1 0.000032889 -0.000001703 -0.000006735 14 6 -0.000110705 -0.000055572 0.000147269 15 1 0.000037278 -0.000042239 0.000009648 16 6 -0.000022858 -0.000270534 0.000288719 17 1 0.000069754 -0.000063164 0.000209373 18 6 0.000073299 -0.000099394 -0.000179225 19 1 0.000100426 0.000020441 -0.000021636 20 6 0.000274524 0.000131799 0.000055762 21 1 -0.000060773 0.000028512 -0.000003601 22 6 0.000373018 -0.000592503 0.000510128 23 1 -0.000117159 -0.000003255 -0.000220271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000763099 RMS 0.000199576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000511657 RMS 0.000079692 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 26 27 28 30 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04463 0.00043 0.00146 0.00374 0.00506 Eigenvalues --- 0.00849 0.01058 0.01223 0.01413 0.01496 Eigenvalues --- 0.01621 0.01752 0.01892 0.02029 0.02341 Eigenvalues --- 0.02432 0.02954 0.03151 0.03228 0.03391 Eigenvalues --- 0.03625 0.04089 0.04223 0.04362 0.04571 Eigenvalues --- 0.05805 0.06265 0.06446 0.06918 0.07271 Eigenvalues --- 0.07329 0.08752 0.09321 0.10936 0.13344 Eigenvalues --- 0.13996 0.14202 0.14966 0.17293 0.17903 Eigenvalues --- 0.19607 0.20040 0.21501 0.22974 0.24544 Eigenvalues --- 0.26747 0.29653 0.29842 0.30775 0.31460 Eigenvalues --- 0.31663 0.32930 0.39951 0.40182 0.40233 Eigenvalues --- 0.40493 0.40870 0.42730 0.47118 0.51048 Eigenvalues --- 0.57299 0.66370 0.76165 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R24 R29 1 -0.44649 -0.37291 -0.29778 -0.26989 -0.23653 R28 D107 D22 D77 D89 1 -0.16801 -0.14171 0.12864 0.12691 -0.12368 RFO step: Lambda0=7.235551546D-08 Lambda=-6.96183104D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02289905 RMS(Int)= 0.00049364 Iteration 2 RMS(Cart)= 0.00042049 RMS(Int)= 0.00022809 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00022809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63664 0.00001 0.00000 0.00109 0.00097 2.63761 R2 2.25135 -0.00045 0.00000 -0.00178 -0.00178 2.24957 R3 2.79880 0.00012 0.00000 0.00241 0.00233 2.80113 R4 2.63690 0.00020 0.00000 0.00164 0.00162 2.63852 R5 2.25107 0.00007 0.00000 -0.00180 -0.00137 2.24969 R6 4.61221 -0.00011 0.00000 -0.05215 -0.05208 4.56013 R7 2.79864 0.00040 0.00000 0.00392 0.00422 2.80286 R8 5.03232 0.00001 0.00000 0.03406 0.03433 5.06665 R9 2.94757 -0.00044 0.00000 -0.00540 -0.00526 2.94231 R10 2.03883 0.00010 0.00000 0.00039 0.00066 2.03948 R11 2.05000 0.00000 0.00000 -0.00006 -0.00006 2.04994 R12 2.86923 0.00005 0.00000 -0.00037 -0.00043 2.86880 R13 2.03852 0.00001 0.00000 0.00081 0.00081 2.03932 R14 2.04988 -0.00004 0.00000 -0.00007 -0.00007 2.04981 R15 2.86901 0.00051 0.00000 0.00440 0.00470 2.87371 R16 5.62067 0.00011 0.00000 -0.03447 -0.03528 5.58539 R17 2.02795 0.00001 0.00000 0.00013 0.00013 2.02808 R18 2.64110 -0.00010 0.00000 0.00166 0.00179 2.64289 R19 2.58980 -0.00010 0.00000 -0.00218 -0.00210 2.58770 R20 2.02794 0.00001 0.00000 0.00010 0.00010 2.02805 R21 2.58868 0.00008 0.00000 -0.00057 -0.00052 2.58816 R22 2.02961 0.00002 0.00000 -0.00081 -0.00057 2.02904 R23 4.26791 -0.00008 0.00000 0.00199 0.00173 4.26964 R24 4.74847 -0.00005 0.00000 -0.01823 -0.01807 4.73040 R25 4.97862 -0.00004 0.00000 0.00279 0.00275 4.98137 R26 2.02938 0.00000 0.00000 -0.00008 -0.00002 2.02937 R27 4.27585 -0.00001 0.00000 0.00677 0.00657 4.28242 R28 4.72010 -0.00003 0.00000 0.02991 0.02990 4.75000 R29 4.98631 0.00004 0.00000 0.01097 0.01100 4.99731 R30 2.00944 0.00000 0.00000 -0.00066 -0.00057 2.00887 R31 2.59564 -0.00025 0.00000 -0.00324 -0.00343 2.59222 R32 2.00984 -0.00019 0.00000 -0.00166 -0.00154 2.00830 A1 2.13385 -0.00006 0.00000 -0.00082 -0.00079 2.13306 A2 1.86061 0.00017 0.00000 0.00208 0.00200 1.86261 A3 2.28856 -0.00012 0.00000 -0.00124 -0.00120 2.28736 A4 2.13169 0.00010 0.00000 0.00283 0.00315 2.13484 A5 1.50481 -0.00003 0.00000 -0.05210 -0.05229 1.45252 A6 1.86281 -0.00005 0.00000 -0.00162 -0.00182 1.86100 A7 2.28850 -0.00005 0.00000 -0.00117 -0.00131 2.28720 A8 1.92378 -0.00014 0.00000 -0.00149 -0.00135 1.92244 A9 1.95113 -0.00003 0.00000 -0.00390 -0.00363 1.94751 A10 1.89441 -0.00003 0.00000 -0.00057 -0.00052 1.89389 A11 1.96455 0.00001 0.00000 0.00118 0.00089 1.96544 A12 1.85525 0.00001 0.00000 -0.00157 -0.00149 1.85376 A13 1.94163 0.00004 0.00000 0.00443 0.00418 1.94581 A14 1.84996 0.00000 0.00000 0.00036 0.00051 1.85047 A15 1.94753 -0.00003 0.00000 0.00067 0.00083 1.94836 A16 1.89361 -0.00002 0.00000 0.00160 0.00171 1.89532 A17 1.96482 0.00000 0.00000 0.00194 0.00152 1.96634 A18 1.85486 -0.00004 0.00000 -0.00009 -0.00017 1.85470 A19 1.94575 0.00007 0.00000 -0.00077 -0.00076 1.94499 A20 1.85041 0.00002 0.00000 -0.00363 -0.00339 1.84703 A21 1.83893 0.00003 0.00000 0.02347 0.02289 1.86182 A22 2.16711 0.00001 0.00000 0.00072 -0.00054 2.16657 A23 0.88717 0.00007 0.00000 0.00171 0.00180 0.88897 A24 1.32499 -0.00005 0.00000 0.01540 0.01545 1.34045 A25 2.08359 0.00001 0.00000 -0.00075 -0.00073 2.08286 A26 2.09487 0.00002 0.00000 0.00192 0.00196 2.09683 A27 2.07703 -0.00003 0.00000 -0.00057 -0.00064 2.07639 A28 2.08350 -0.00005 0.00000 -0.00113 -0.00110 2.08241 A29 2.07629 -0.00002 0.00000 0.00156 0.00146 2.07775 A30 2.09651 0.00007 0.00000 -0.00021 -0.00015 2.09635 A31 2.08989 0.00000 0.00000 -0.00652 -0.00657 2.08332 A32 2.02194 0.00015 0.00000 0.00570 0.00586 2.02779 A33 1.72318 -0.00005 0.00000 0.00281 0.00262 1.72580 A34 2.15197 -0.00004 0.00000 0.00244 0.00210 2.15406 A35 2.09641 -0.00014 0.00000 -0.00218 -0.00225 2.09416 A36 1.64055 0.00001 0.00000 0.00342 0.00343 1.64398 A37 1.48522 -0.00001 0.00000 0.01372 0.01388 1.49910 A38 1.43977 -0.00002 0.00000 -0.01013 -0.01008 1.42970 A39 2.08413 0.00009 0.00000 0.00527 0.00524 2.08937 A40 2.02557 -0.00002 0.00000 -0.00155 -0.00148 2.02409 A41 1.72037 0.00000 0.00000 -0.00294 -0.00314 1.71723 A42 2.14690 -0.00005 0.00000 -0.00388 -0.00420 2.14270 A43 2.09617 -0.00006 0.00000 -0.00094 -0.00096 2.09521 A44 1.64847 -0.00005 0.00000 -0.00638 -0.00640 1.64207 A45 1.51361 -0.00004 0.00000 -0.01425 -0.01412 1.49949 A46 1.42067 0.00003 0.00000 0.01173 0.01176 1.43243 A47 1.67336 -0.00002 0.00000 0.00442 0.00432 1.67768 A48 1.51518 0.00003 0.00000 0.01568 0.01565 1.53083 A49 2.08911 0.00002 0.00000 0.00198 0.00189 2.09100 A50 1.88647 -0.00003 0.00000 -0.00175 -0.00166 1.88481 A51 1.87154 0.00001 0.00000 0.00548 0.00520 1.87674 A52 1.33494 -0.00002 0.00000 -0.01971 -0.01951 1.31543 A53 2.28689 0.00002 0.00000 0.00523 0.00475 2.29164 A54 2.20899 0.00001 0.00000 0.00096 0.00103 2.21001 A55 1.69298 -0.00004 0.00000 -0.01362 -0.01391 1.67907 A56 1.55422 -0.00002 0.00000 -0.02167 -0.02185 1.53238 A57 1.88355 0.00005 0.00000 0.00231 0.00226 1.88581 A58 2.09147 -0.00005 0.00000 -0.00448 -0.00444 2.08704 A59 0.80701 0.00002 0.00000 0.00652 0.00657 0.81358 A60 0.91139 0.00002 0.00000 0.00757 0.00764 0.91903 A61 1.76401 0.00004 0.00000 -0.02892 -0.02913 1.73488 A62 2.18131 0.00001 0.00000 0.03075 0.03079 2.21210 A63 1.87691 0.00001 0.00000 -0.00376 -0.00391 1.87300 A64 2.29102 0.00000 0.00000 -0.00424 -0.00460 2.28642 A65 1.29955 0.00001 0.00000 0.02023 0.02029 1.31984 A66 2.20884 -0.00001 0.00000 0.00262 0.00275 2.21159 D1 3.04168 0.00000 0.00000 -0.00213 -0.00189 3.03979 D2 -0.11740 -0.00003 0.00000 -0.00117 -0.00116 -0.11855 D3 -1.84689 0.00002 0.00000 -0.01444 -0.01402 -1.86091 D4 -2.23150 -0.00001 0.00000 -0.01860 -0.01811 -2.24961 D5 2.78681 0.00001 0.00000 -0.00461 -0.00437 2.78245 D6 0.07816 0.00001 0.00000 -0.00723 -0.00714 0.07102 D7 1.27508 -0.00001 0.00000 -0.01335 -0.01319 1.26188 D8 0.89046 -0.00004 0.00000 -0.01751 -0.01728 0.87318 D9 -0.37441 -0.00002 0.00000 -0.00352 -0.00354 -0.37795 D10 -3.08306 -0.00002 0.00000 -0.00614 -0.00631 -3.08937 D11 -3.04959 0.00003 0.00000 0.01019 0.00988 -3.03971 D12 1.76236 0.00001 0.00000 -0.00316 -0.00366 1.75870 D13 0.11052 0.00003 0.00000 0.00829 0.00815 0.11867 D14 -1.72153 0.00003 0.00000 -0.05298 -0.05385 -1.77537 D15 1.87905 -0.00003 0.00000 -0.02186 -0.02195 1.85710 D16 2.27067 -0.00003 0.00000 -0.02630 -0.02638 2.24429 D17 -0.05874 -0.00004 0.00000 -0.01303 -0.01285 -0.07158 D18 -2.76577 -0.00002 0.00000 -0.01488 -0.01497 -2.78074 D19 -1.24173 -0.00003 0.00000 -0.02405 -0.02396 -1.26568 D20 -0.85010 -0.00004 0.00000 -0.02849 -0.02839 -0.87849 D21 3.10367 -0.00004 0.00000 -0.01522 -0.01485 3.08882 D22 0.39664 -0.00003 0.00000 -0.01707 -0.01697 0.37966 D23 -0.02731 0.00004 0.00000 0.04412 0.04435 0.01704 D24 2.01043 -0.00004 0.00000 0.04538 0.04568 2.05610 D25 -2.23043 -0.00003 0.00000 0.04307 0.04349 -2.18694 D26 -2.06810 0.00006 0.00000 0.04865 0.04858 -2.01951 D27 -0.03036 -0.00001 0.00000 0.04991 0.04991 0.01955 D28 2.01197 0.00000 0.00000 0.04761 0.04772 2.05969 D29 2.17296 0.00008 0.00000 0.04788 0.04776 2.22073 D30 -2.07248 0.00001 0.00000 0.04914 0.04909 -2.02339 D31 -0.03015 0.00001 0.00000 0.04683 0.04690 0.01675 D32 1.40232 0.00004 0.00000 0.04325 0.04362 1.44594 D33 1.76531 0.00009 0.00000 0.06598 0.06514 1.83045 D34 1.47199 0.00004 0.00000 0.01354 0.01332 1.48531 D35 -2.81658 -0.00001 0.00000 0.03947 0.04012 -2.77647 D36 -2.45359 0.00004 0.00000 0.06220 0.06163 -2.39196 D37 -2.74691 -0.00001 0.00000 0.00976 0.00982 -2.73709 D38 -0.81045 0.00002 0.00000 0.04124 0.04198 -0.76847 D39 -0.44746 0.00006 0.00000 0.06396 0.06350 -0.38396 D40 -0.74078 0.00001 0.00000 0.01153 0.01168 -0.72909 D41 0.59688 -0.00005 0.00000 -0.03704 -0.03712 0.55976 D42 -2.95621 -0.00003 0.00000 -0.03030 -0.03025 -2.98646 D43 -1.14986 -0.00001 0.00000 -0.02911 -0.02902 -1.17888 D44 -1.26603 -0.00003 0.00000 -0.01812 -0.01817 -1.28419 D45 2.80227 -0.00004 0.00000 -0.03778 -0.03792 2.76436 D46 -0.75081 -0.00003 0.00000 -0.03104 -0.03105 -0.78186 D47 1.05554 0.00000 0.00000 -0.02985 -0.02982 1.02572 D48 0.93937 -0.00003 0.00000 -0.01886 -0.01896 0.92041 D49 -1.47150 -0.00001 0.00000 -0.03723 -0.03730 -1.50880 D50 1.25860 0.00000 0.00000 -0.03049 -0.03043 1.22817 D51 3.06495 0.00003 0.00000 -0.02930 -0.02920 3.03575 D52 2.94878 0.00000 0.00000 -0.01831 -0.01834 2.93044 D53 -0.55218 0.00002 0.00000 -0.03412 -0.03409 -0.58627 D54 2.99490 0.00003 0.00000 -0.02604 -0.02613 2.96877 D55 1.18839 0.00000 0.00000 -0.03004 -0.03015 1.15824 D56 1.27907 -0.00003 0.00000 -0.01817 -0.01823 1.26084 D57 -2.75626 0.00000 0.00000 -0.03594 -0.03580 -2.79206 D58 0.79082 0.00002 0.00000 -0.02787 -0.02784 0.76298 D59 -1.01568 -0.00002 0.00000 -0.03186 -0.03186 -1.04755 D60 -0.92501 -0.00004 0.00000 -0.01999 -0.01994 -0.94495 D61 1.51566 0.00000 0.00000 -0.03338 -0.03330 1.48236 D62 -1.22044 0.00001 0.00000 -0.02530 -0.02534 -1.24579 D63 -3.02695 -0.00002 0.00000 -0.02930 -0.02936 -3.05632 D64 -2.93628 -0.00004 0.00000 -0.01743 -0.01744 -2.95372 D65 -2.20376 0.00001 0.00000 0.03966 0.03937 -2.16439 D66 -1.67033 0.00000 0.00000 0.03436 0.03408 -1.63625 D67 2.26853 0.00004 0.00000 0.01795 0.01788 2.28641 D68 -1.37298 0.00011 0.00000 0.02278 0.02251 -1.35047 D69 0.62415 -0.00002 0.00000 -0.01605 -0.01593 0.60821 D70 1.15757 -0.00004 0.00000 -0.02135 -0.02122 1.13635 D71 -1.18675 0.00001 0.00000 -0.03776 -0.03742 -1.22417 D72 1.45493 0.00007 0.00000 -0.03293 -0.03279 1.42213 D73 -0.00474 -0.00001 0.00000 0.00643 0.00642 0.00168 D74 -2.89970 -0.00005 0.00000 0.00543 0.00549 -2.89421 D75 2.88636 0.00001 0.00000 0.00938 0.00931 2.89566 D76 -0.00861 -0.00003 0.00000 0.00839 0.00837 -0.00023 D77 -2.78435 -0.00004 0.00000 0.00631 0.00612 -2.77823 D78 -0.06564 0.00001 0.00000 -0.00034 -0.00032 -0.06596 D79 1.71118 0.00001 0.00000 0.00227 0.00232 1.71350 D80 1.30242 0.00001 0.00000 -0.00342 -0.00326 1.29916 D81 0.60940 -0.00006 0.00000 0.00374 0.00361 0.61300 D82 -2.95509 0.00000 0.00000 -0.00292 -0.00283 -2.95792 D83 -1.17827 0.00000 0.00000 -0.00031 -0.00019 -1.17846 D84 -1.58702 0.00000 0.00000 -0.00600 -0.00577 -1.59279 D85 -0.61248 0.00003 0.00000 0.00711 0.00721 -0.60527 D86 2.95743 0.00001 0.00000 0.00016 0.00010 2.95753 D87 1.17547 0.00002 0.00000 0.00096 0.00078 1.17625 D88 1.59448 -0.00002 0.00000 -0.00511 -0.00531 1.58917 D89 2.77762 0.00001 0.00000 0.00624 0.00640 2.78402 D90 0.06434 -0.00001 0.00000 -0.00071 -0.00071 0.06363 D91 -1.71761 0.00000 0.00000 0.00009 -0.00003 -1.71764 D92 -1.29861 -0.00004 0.00000 -0.00599 -0.00612 -1.30473 D93 0.86750 0.00002 0.00000 -0.02371 -0.02370 0.84380 D94 -1.07016 0.00006 0.00000 -0.02474 -0.02475 -1.09491 D95 2.97797 0.00001 0.00000 -0.02916 -0.02922 2.94876 D96 1.04032 0.00005 0.00000 -0.03019 -0.03027 1.01005 D97 -0.81585 0.00003 0.00000 -0.02338 -0.02330 -0.83916 D98 -0.41953 0.00001 0.00000 0.00827 0.00827 -0.41127 D99 1.12741 0.00007 0.00000 -0.02712 -0.02714 1.10027 D100 -2.92167 -0.00005 0.00000 -0.02685 -0.02674 -2.94841 D101 -2.52535 -0.00007 0.00000 0.00480 0.00483 -2.52052 D102 -0.97841 -0.00001 0.00000 -0.03059 -0.03058 -1.00898 D103 -0.01179 0.00002 0.00000 0.01233 0.01217 0.00038 D104 -0.99468 0.00007 0.00000 0.02800 0.02797 -0.96671 D105 -1.82139 0.00004 0.00000 0.02828 0.02850 -1.79289 D106 -1.84620 0.00001 0.00000 0.04384 0.04395 -1.80225 D107 2.65780 0.00000 0.00000 0.01207 0.01217 2.66997 D108 1.77473 -0.00001 0.00000 0.01882 0.01846 1.79319 D109 0.79184 0.00005 0.00000 0.03448 0.03427 0.82611 D110 -0.03486 0.00001 0.00000 0.03476 0.03479 -0.00008 D111 -0.05968 -0.00002 0.00000 0.05032 0.05024 -0.00944 D112 -1.83886 -0.00003 0.00000 0.01855 0.01846 -1.82039 D113 1.76718 0.00004 0.00000 0.03568 0.03545 1.80263 D114 0.78429 0.00009 0.00000 0.05134 0.05126 0.83555 D115 -0.04242 0.00006 0.00000 0.05162 0.05178 0.00936 D116 -0.06723 0.00003 0.00000 0.06718 0.06723 0.00000 D117 -1.84641 0.00002 0.00000 0.03541 0.03546 -1.81096 D118 -2.68242 0.00003 0.00000 0.00923 0.00896 -2.67347 D119 2.61787 0.00008 0.00000 0.02490 0.02476 2.64264 D120 1.79117 0.00005 0.00000 0.02518 0.02528 1.81645 D121 1.76635 0.00001 0.00000 0.04074 0.04074 1.80709 D122 -0.01283 0.00000 0.00000 0.00897 0.00896 -0.00387 Item Value Threshold Converged? Maximum Force 0.000512 0.000450 NO RMS Force 0.000080 0.000300 YES Maximum Displacement 0.115065 0.001800 NO RMS Displacement 0.022872 0.001200 NO Predicted change in Energy=-3.930726D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.981292 -0.488852 2.722181 2 6 0 2.112479 1.727375 3.280113 3 8 0 1.640025 0.809475 2.340033 4 8 0 1.855039 2.888206 3.221324 5 8 0 1.597549 -1.446693 2.128559 6 6 0 4.725315 1.509859 2.011955 7 6 0 4.644090 0.002190 1.631694 8 1 0 3.865750 2.056210 1.654985 9 1 0 5.587254 1.944029 1.516667 10 1 0 3.751713 -0.217962 1.066193 11 1 0 5.480838 -0.236748 0.984112 12 6 0 5.584882 -0.540266 3.879052 13 1 0 5.957981 -1.277841 4.563574 14 6 0 5.669314 0.813996 4.217889 15 1 0 6.107390 1.094417 5.156613 16 6 0 4.778116 -0.914333 2.837742 17 1 0 4.566958 -1.953462 2.668927 18 6 0 4.943392 1.725912 3.498698 19 1 0 4.860162 2.739422 3.843835 20 6 0 2.864302 -0.366613 3.906473 21 1 0 2.985778 -1.194094 4.562666 22 6 0 2.943317 0.961415 4.240805 23 1 0 3.134454 1.363346 5.205870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289139 0.000000 3 O 1.395763 1.396246 0.000000 4 O 3.416079 1.190487 2.268044 0.000000 5 O 1.190423 3.415543 2.266455 4.477922 0.000000 6 C 3.468274 2.912464 3.180753 3.406009 4.305545 7 C 2.919037 3.478879 3.190276 4.316806 3.409919 8 H 3.341771 2.413117 2.641494 2.681155 4.199922 9 H 4.513882 3.902658 4.188766 4.210314 5.271541 10 H 2.439276 3.372368 2.671614 4.229685 2.697930 11 H 3.915515 4.524957 4.205348 5.283642 4.225359 12 C 3.785083 4.190287 4.444354 5.108694 4.447995 13 H 4.452784 5.046432 5.286375 5.999309 4.997117 14 C 4.187608 3.790088 4.445395 4.454681 5.104438 15 H 5.045581 4.458834 5.288825 5.004549 5.997084 16 C 2.831363 3.778881 3.614810 4.811530 3.301872 17 H 2.972135 4.466159 4.038432 5.576862 3.060425 18 C 3.779179 2.839340 3.618646 3.311463 4.810133 19 H 4.468529 2.981909 4.044181 3.072526 5.577667 20 C 1.482295 2.311352 2.309929 3.475900 2.435614 21 H 2.212181 3.307956 3.281073 4.443302 2.813515 22 C 2.309759 1.483212 2.309674 2.436434 3.474430 23 H 3.305923 2.210315 3.279194 2.810786 4.441648 6 7 8 9 10 6 C 0.000000 7 C 1.557005 0.000000 8 H 1.079249 2.196669 0.000000 9 H 1.084782 2.161834 1.730690 0.000000 10 H 2.197210 1.079164 2.351923 2.871644 0.000000 11 H 2.162849 1.084712 2.883789 2.247382 1.731174 12 C 2.903088 2.495990 3.826693 3.428205 3.372917 13 H 3.975109 3.458425 4.894202 4.449890 4.268798 14 C 2.498300 2.898020 3.371115 2.929216 3.830838 15 H 3.460000 3.969794 4.267481 3.773803 4.899295 16 C 2.561527 1.520701 3.324975 3.251181 2.162597 17 H 3.528637 2.215033 4.194906 4.190362 2.499068 18 C 1.518105 2.558614 2.160946 2.095371 3.334041 19 H 2.210383 3.526003 2.499339 2.564571 4.205957 20 C 3.251725 2.911748 3.455744 4.297057 2.979394 21 H 4.104080 3.573750 4.448982 5.088575 3.710097 22 C 2.905870 3.258865 2.955660 3.921334 3.481752 23 H 3.571190 4.111749 3.691021 4.468068 4.474200 11 12 13 14 15 11 H 0.000000 12 C 2.912667 0.000000 13 H 3.758203 1.073214 0.000000 14 C 3.405423 1.398559 2.139768 0.000000 15 H 4.424290 2.139478 2.449822 1.073196 0.000000 16 C 2.094967 1.369351 2.121959 2.384568 3.343532 17 H 2.573108 2.120777 2.445628 3.357573 4.225054 18 C 3.234815 2.385738 3.344530 1.369595 2.121876 19 H 4.173829 3.358990 4.226302 2.121770 2.446427 20 C 3.924706 2.726254 3.291347 3.059234 3.770288 21 H 4.466306 2.765892 2.973382 3.369371 3.915931 22 C 4.298914 3.060029 3.769170 2.730077 3.296627 23 H 5.088129 3.374727 3.919275 2.775501 2.985481 16 17 18 19 20 16 C 0.000000 17 H 1.073720 0.000000 18 C 2.726734 3.790517 0.000000 19 H 3.790631 4.846600 1.073894 0.000000 20 C 2.259395 2.636029 2.977844 3.692537 0.000000 21 H 2.503219 2.581282 3.672971 4.416172 1.063048 22 C 2.975484 3.688295 2.266160 2.644464 1.371743 23 H 3.673891 4.414676 2.513592 2.593605 2.180406 21 22 23 21 H 0.000000 22 C 2.179820 0.000000 23 H 2.641271 1.062747 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.432858 1.148063 -0.203833 2 6 0 -1.442250 -1.141057 -0.204551 3 8 0 -1.965260 0.005774 0.396066 4 8 0 -1.824900 -2.234357 0.070281 5 8 0 -1.807646 2.243531 0.072918 6 6 0 0.934293 -0.781382 1.440175 7 6 0 0.948432 0.775556 1.442822 8 1 0 -0.024315 -1.170233 1.747817 9 1 0 1.653112 -1.133584 2.172298 10 1 0 0.002827 1.181447 1.767908 11 1 0 1.687302 1.113512 2.161472 12 6 0 2.297673 0.694193 -0.655486 13 1 0 2.852915 1.218018 -1.409875 14 6 0 2.295776 -0.704362 -0.653132 15 1 0 2.850989 -1.231798 -1.404996 16 6 0 1.373644 1.359936 0.104829 17 1 0 1.246544 2.419780 -0.011149 18 6 0 1.370660 -1.366792 0.109191 19 1 0 1.240703 -2.426811 -0.003594 20 6 0 -0.384361 0.686456 -1.144455 21 1 0 -0.071266 1.319655 -1.938873 22 6 0 -0.389592 -0.685277 -1.144814 23 1 0 -0.084863 -1.321581 -1.939603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2018854 0.9011881 0.6869478 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 824.3065558062 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) = -605.603567836 A.U. after 13 cycles Convg = 0.3866D-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 0.000424106 0.000841398 0.000668695 2 6 0.000692070 -0.001947022 0.000800840 3 8 0.000244232 0.000264047 0.000545238 4 8 -0.000354630 0.000934706 -0.000315037 5 8 -0.000363388 -0.001062512 -0.000721775 6 6 -0.000110369 0.000575128 -0.000369902 7 6 -0.000368108 -0.001592710 0.000296338 8 1 0.000384327 0.000065672 0.000162506 9 1 0.000031865 0.000051417 0.000035176 10 1 -0.000100394 -0.000073622 0.000179912 11 1 -0.000014193 0.000047839 -0.000081267 12 6 -0.000042494 0.000409772 0.000412524 13 1 -0.000085140 0.000008980 0.000004662 14 6 0.000187427 -0.000104290 -0.000188666 15 1 -0.000090671 0.000093224 -0.000033854 16 6 0.000926627 0.000609716 -0.000604076 17 1 -0.000215412 -0.000056207 -0.000379336 18 6 0.000369761 -0.000095639 0.000407000 19 1 -0.000108857 0.000036690 0.000084306 20 6 -0.000609337 0.000038848 -0.000612906 21 1 -0.000152151 -0.000168109 0.000060369 22 6 -0.001138842 0.001063449 -0.000764269 23 1 0.000493569 0.000059225 0.000413522 ------------------------------------------------------------------- Cartesian Forces: Max 0.001947022 RMS 0.000536152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001331987 RMS 0.000189027 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 26 27 28 29 30 32 33 34 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04480 0.00035 0.00053 0.00350 0.00515 Eigenvalues --- 0.00877 0.01094 0.01200 0.01391 0.01504 Eigenvalues --- 0.01619 0.01755 0.01886 0.02011 0.02339 Eigenvalues --- 0.02434 0.02950 0.03166 0.03225 0.03387 Eigenvalues --- 0.03629 0.04088 0.04230 0.04353 0.04596 Eigenvalues --- 0.05835 0.06265 0.06454 0.06930 0.07287 Eigenvalues --- 0.07372 0.08761 0.09333 0.11001 0.13347 Eigenvalues --- 0.14007 0.14185 0.14980 0.17319 0.17960 Eigenvalues --- 0.19594 0.20169 0.21512 0.22957 0.24671 Eigenvalues --- 0.27000 0.29723 0.29878 0.30827 0.31485 Eigenvalues --- 0.31691 0.33001 0.39952 0.40182 0.40234 Eigenvalues --- 0.40493 0.40871 0.42715 0.47114 0.51096 Eigenvalues --- 0.57335 0.66691 0.76205 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R24 R29 1 -0.45476 -0.36509 -0.30742 -0.27546 -0.23131 R28 D107 D22 D77 D89 1 -0.16936 -0.13738 0.12758 0.12441 -0.12140 RFO step: Lambda0=2.984567257D-06 Lambda=-4.90971996D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00482030 RMS(Int)= 0.00003083 Iteration 2 RMS(Cart)= 0.00002694 RMS(Int)= 0.00001608 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63761 -0.00015 0.00000 -0.00020 -0.00022 2.63739 R2 2.24957 0.00133 0.00000 0.00120 0.00120 2.25077 R3 2.80113 -0.00034 0.00000 -0.00187 -0.00187 2.79926 R4 2.63852 -0.00036 0.00000 -0.00149 -0.00150 2.63702 R5 2.24969 0.00096 0.00000 0.00078 0.00075 2.25044 R6 4.56013 0.00009 0.00000 0.03291 0.03291 4.59304 R7 2.80286 -0.00105 0.00000 -0.00278 -0.00278 2.80009 R8 5.06665 0.00011 0.00000 0.02477 0.02478 5.09143 R9 2.94231 0.00080 0.00000 0.00303 0.00304 2.94536 R10 2.03948 -0.00016 0.00000 -0.00087 -0.00084 2.03865 R11 2.04994 0.00003 0.00000 -0.00001 -0.00001 2.04993 R12 2.86880 0.00026 0.00000 0.00157 0.00158 2.87038 R13 2.03932 0.00000 0.00000 -0.00037 -0.00037 2.03896 R14 2.04981 0.00003 0.00000 0.00012 0.00012 2.04993 R15 2.87371 -0.00082 0.00000 -0.00341 -0.00340 2.87030 R16 5.58539 -0.00014 0.00000 0.02140 0.02137 5.60676 R17 2.02808 -0.00003 0.00000 -0.00013 -0.00013 2.02795 R18 2.64289 -0.00010 0.00000 -0.00155 -0.00156 2.64133 R19 2.58770 0.00038 0.00000 0.00089 0.00089 2.58859 R20 2.02805 -0.00004 0.00000 -0.00008 -0.00008 2.02797 R21 2.58816 -0.00018 0.00000 0.00088 0.00087 2.58903 R22 2.02904 0.00009 0.00000 0.00022 0.00023 2.02926 R23 4.26964 0.00019 0.00000 0.00448 0.00447 4.27411 R24 4.73040 0.00016 0.00000 0.00472 0.00473 4.73513 R25 4.98137 0.00013 0.00000 0.00500 0.00499 4.98636 R26 2.02937 0.00004 0.00000 -0.00008 -0.00008 2.02928 R27 4.28242 0.00006 0.00000 -0.01109 -0.01108 4.27134 R28 4.75000 0.00007 0.00000 -0.01336 -0.01335 4.73665 R29 4.99731 0.00000 0.00000 -0.01446 -0.01445 4.98286 R30 2.00887 0.00004 0.00000 0.00049 0.00049 2.00936 R31 2.59222 0.00042 0.00000 0.00254 0.00254 2.59476 R32 2.00830 0.00042 0.00000 0.00079 0.00080 2.00910 A1 2.13306 0.00019 0.00000 -0.00017 -0.00017 2.13290 A2 1.86261 -0.00040 0.00000 -0.00074 -0.00075 1.86186 A3 2.28736 0.00021 0.00000 0.00090 0.00090 2.28827 A4 2.13484 -0.00036 0.00000 -0.00154 -0.00156 2.13328 A5 1.45252 -0.00003 0.00000 0.00498 0.00499 1.45752 A6 1.86100 0.00012 0.00000 0.00060 0.00062 1.86162 A7 2.28720 0.00023 0.00000 0.00092 0.00093 2.28813 A8 1.92244 0.00028 0.00000 0.00086 0.00085 1.92329 A9 1.94751 0.00013 0.00000 0.00144 0.00149 1.94900 A10 1.89389 0.00004 0.00000 -0.00002 -0.00002 1.89386 A11 1.96544 -0.00010 0.00000 -0.00020 -0.00026 1.96518 A12 1.85376 -0.00004 0.00000 0.00077 0.00074 1.85450 A13 1.94581 -0.00004 0.00000 -0.00100 -0.00099 1.94483 A14 1.85047 0.00002 0.00000 -0.00104 -0.00100 1.84947 A15 1.94836 0.00014 0.00000 0.00031 0.00033 1.94869 A16 1.89532 -0.00009 0.00000 -0.00105 -0.00104 1.89429 A17 1.96634 -0.00005 0.00000 -0.00106 -0.00110 1.96524 A18 1.85470 0.00002 0.00000 0.00010 0.00009 1.85479 A19 1.94499 -0.00010 0.00000 -0.00067 -0.00066 1.94433 A20 1.84703 0.00008 0.00000 0.00254 0.00255 1.84958 A21 1.86182 -0.00014 0.00000 -0.01098 -0.01098 1.85084 A22 2.16657 0.00011 0.00000 -0.00943 -0.00945 2.15712 A23 0.88897 0.00003 0.00000 -0.00427 -0.00425 0.88472 A24 1.34045 0.00008 0.00000 -0.00814 -0.00814 1.33231 A25 2.08286 -0.00002 0.00000 0.00064 0.00064 2.08350 A26 2.09683 -0.00006 0.00000 -0.00092 -0.00092 2.09591 A27 2.07639 0.00008 0.00000 0.00031 0.00030 2.07669 A28 2.08241 0.00013 0.00000 0.00087 0.00087 2.08328 A29 2.07775 0.00000 0.00000 -0.00063 -0.00064 2.07712 A30 2.09635 -0.00014 0.00000 -0.00055 -0.00055 2.09581 A31 2.08332 0.00015 0.00000 0.00362 0.00361 2.08693 A32 2.02779 -0.00039 0.00000 -0.00313 -0.00312 2.02467 A33 1.72580 0.00002 0.00000 -0.00493 -0.00496 1.72084 A34 2.15406 -0.00002 0.00000 -0.00573 -0.00575 2.14831 A35 2.09416 0.00028 0.00000 0.00118 0.00117 2.09533 A36 1.64398 -0.00006 0.00000 0.00054 0.00056 1.64455 A37 1.49910 -0.00002 0.00000 0.00130 0.00132 1.50042 A38 1.42970 0.00001 0.00000 0.00056 0.00055 1.43025 A39 2.08937 0.00001 0.00000 -0.00288 -0.00289 2.08648 A40 2.02409 0.00001 0.00000 0.00064 0.00065 2.02474 A41 1.71723 -0.00009 0.00000 0.00537 0.00536 1.72259 A42 2.14270 0.00001 0.00000 0.00751 0.00750 2.15020 A43 2.09521 0.00000 0.00000 0.00043 0.00042 2.09563 A44 1.64207 0.00009 0.00000 0.00150 0.00152 1.64358 A45 1.49949 0.00001 0.00000 -0.00115 -0.00114 1.49835 A46 1.43243 -0.00006 0.00000 -0.00155 -0.00155 1.43088 A47 1.67768 0.00001 0.00000 0.00473 0.00473 1.68241 A48 1.53083 -0.00010 0.00000 0.00444 0.00443 1.53526 A49 2.09100 -0.00009 0.00000 -0.00092 -0.00093 2.09007 A50 1.88481 0.00014 0.00000 0.00031 0.00032 1.88513 A51 1.87674 -0.00004 0.00000 -0.00251 -0.00252 1.87422 A52 1.31543 0.00004 0.00000 0.00040 0.00040 1.31583 A53 2.29164 -0.00003 0.00000 -0.00294 -0.00295 2.28869 A54 2.21001 -0.00003 0.00000 -0.00038 -0.00038 2.20963 A55 1.67907 0.00008 0.00000 0.00186 0.00186 1.68094 A56 1.53238 0.00008 0.00000 0.00008 0.00009 1.53247 A57 1.88581 -0.00013 0.00000 -0.00075 -0.00077 1.88504 A58 2.08704 0.00016 0.00000 0.00252 0.00253 2.08956 A59 0.81358 0.00003 0.00000 -0.00311 -0.00312 0.81046 A60 0.91903 0.00004 0.00000 -0.00257 -0.00257 0.91645 A61 1.73488 -0.00010 0.00000 0.00120 0.00121 1.73609 A62 2.21210 0.00002 0.00000 -0.00164 -0.00168 2.21042 A63 1.87300 -0.00003 0.00000 0.00202 0.00202 1.87502 A64 2.28642 -0.00002 0.00000 0.00346 0.00345 2.28987 A65 1.31984 -0.00005 0.00000 -0.00105 -0.00104 1.31879 A66 2.21159 0.00001 0.00000 -0.00231 -0.00229 2.20930 D1 3.03979 0.00006 0.00000 0.00269 0.00269 3.04249 D2 -0.11855 0.00006 0.00000 0.00214 0.00214 -0.11641 D3 -1.86091 -0.00003 0.00000 -0.00089 -0.00088 -1.86179 D4 -2.24961 0.00000 0.00000 -0.00038 -0.00038 -2.24999 D5 2.78245 0.00000 0.00000 -0.00380 -0.00379 2.77866 D6 0.07102 -0.00004 0.00000 -0.00168 -0.00168 0.06934 D7 1.26188 -0.00003 0.00000 -0.00152 -0.00151 1.26037 D8 0.87318 -0.00001 0.00000 -0.00101 -0.00102 0.87217 D9 -0.37795 -0.00001 0.00000 -0.00443 -0.00442 -0.38237 D10 -3.08937 -0.00004 0.00000 -0.00231 -0.00231 -3.09168 D11 -3.03971 -0.00005 0.00000 -0.00239 -0.00239 -3.04210 D12 1.75870 0.00013 0.00000 -0.00288 -0.00289 1.75580 D13 0.11867 -0.00003 0.00000 -0.00174 -0.00174 0.11693 D14 -1.77537 0.00001 0.00000 0.00417 0.00417 -1.77121 D15 1.85710 0.00001 0.00000 0.00346 0.00346 1.86056 D16 2.24429 0.00002 0.00000 0.00432 0.00432 2.24861 D17 -0.07158 0.00004 0.00000 0.00074 0.00074 -0.07084 D18 -2.78074 -0.00002 0.00000 0.00258 0.00258 -2.77816 D19 -1.26568 0.00004 0.00000 0.00422 0.00422 -1.26146 D20 -0.87849 0.00006 0.00000 0.00508 0.00508 -0.87341 D21 3.08882 0.00008 0.00000 0.00150 0.00150 3.09032 D22 0.37966 0.00001 0.00000 0.00334 0.00334 0.38300 D23 0.01704 -0.00005 0.00000 -0.01893 -0.01893 -0.00189 D24 2.05610 0.00000 0.00000 -0.01927 -0.01927 2.03684 D25 -2.18694 0.00001 0.00000 -0.01743 -0.01743 -2.20437 D26 -2.01951 -0.00010 0.00000 -0.02068 -0.02068 -2.04019 D27 0.01955 -0.00005 0.00000 -0.02102 -0.02101 -0.00146 D28 2.05969 -0.00004 0.00000 -0.01918 -0.01917 2.04052 D29 2.22073 -0.00008 0.00000 -0.01927 -0.01927 2.20146 D30 -2.02339 -0.00003 0.00000 -0.01961 -0.01960 -2.04300 D31 0.01675 -0.00002 0.00000 -0.01777 -0.01777 -0.00102 D32 1.44594 -0.00013 0.00000 -0.00405 -0.00405 1.44189 D33 1.83045 -0.00008 0.00000 -0.01087 -0.01082 1.81962 D34 1.48531 -0.00009 0.00000 -0.00141 -0.00142 1.48389 D35 -2.77647 -0.00004 0.00000 -0.00283 -0.00283 -2.77930 D36 -2.39196 0.00001 0.00000 -0.00966 -0.00960 -2.40156 D37 -2.73709 0.00000 0.00000 -0.00020 -0.00019 -2.73729 D38 -0.76847 -0.00007 0.00000 -0.00413 -0.00410 -0.77256 D39 -0.38396 -0.00001 0.00000 -0.01096 -0.01087 -0.39483 D40 -0.72909 -0.00002 0.00000 -0.00150 -0.00146 -0.73055 D41 0.55976 -0.00002 0.00000 0.01485 0.01484 0.57460 D42 -2.98646 0.00003 0.00000 0.01032 0.01032 -2.97614 D43 -1.17888 -0.00007 0.00000 0.01054 0.01055 -1.16833 D44 -1.28419 -0.00004 0.00000 0.01306 0.01308 -1.27112 D45 2.76436 0.00004 0.00000 0.01582 0.01583 2.78019 D46 -0.78186 0.00008 0.00000 0.01129 0.01131 -0.77055 D47 1.02572 -0.00001 0.00000 0.01151 0.01154 1.03726 D48 0.92041 0.00001 0.00000 0.01403 0.01407 0.93448 D49 -1.50880 -0.00002 0.00000 0.01564 0.01565 -1.49315 D50 1.22817 0.00003 0.00000 0.01112 0.01113 1.23930 D51 3.03575 -0.00007 0.00000 0.01134 0.01135 3.04711 D52 2.93044 -0.00004 0.00000 0.01385 0.01388 2.94432 D53 -0.58627 0.00014 0.00000 0.01281 0.01282 -0.57346 D54 2.96877 -0.00005 0.00000 0.00838 0.00839 2.97716 D55 1.15824 0.00011 0.00000 0.01142 0.01142 1.16966 D56 1.26084 0.00023 0.00000 0.01330 0.01328 1.27412 D57 -2.79206 0.00007 0.00000 0.01377 0.01378 -2.77828 D58 0.76298 -0.00012 0.00000 0.00934 0.00936 0.77234 D59 -1.04755 0.00004 0.00000 0.01238 0.01239 -1.03516 D60 -0.94495 0.00016 0.00000 0.01426 0.01425 -0.93070 D61 1.48236 0.00005 0.00000 0.01255 0.01255 1.49491 D62 -1.24579 -0.00014 0.00000 0.00812 0.00813 -1.23766 D63 -3.05632 0.00002 0.00000 0.01116 0.01116 -3.04516 D64 -2.95372 0.00014 0.00000 0.01304 0.01302 -2.94069 D65 -2.16439 0.00003 0.00000 -0.00069 -0.00072 -2.16511 D66 -1.63625 0.00003 0.00000 0.00239 0.00237 -1.63388 D67 2.28641 -0.00001 0.00000 -0.00261 -0.00263 2.28378 D68 -1.35047 -0.00015 0.00000 -0.00813 -0.00814 -1.35862 D69 0.60821 0.00006 0.00000 0.00567 0.00569 0.61391 D70 1.13635 0.00006 0.00000 0.00875 0.00878 1.14514 D71 -1.22417 0.00002 0.00000 0.00375 0.00378 -1.22039 D72 1.42213 -0.00012 0.00000 -0.00176 -0.00173 1.42040 D73 0.00168 0.00001 0.00000 -0.00179 -0.00179 -0.00011 D74 -2.89421 0.00007 0.00000 -0.00030 -0.00030 -2.89452 D75 2.89566 0.00005 0.00000 -0.00180 -0.00180 2.89386 D76 -0.00023 0.00011 0.00000 -0.00031 -0.00031 -0.00055 D77 -2.77823 -0.00001 0.00000 -0.00218 -0.00220 -2.78043 D78 -0.06596 0.00002 0.00000 0.00142 0.00142 -0.06455 D79 1.71350 -0.00002 0.00000 0.00252 0.00252 1.71602 D80 1.29916 -0.00003 0.00000 0.00263 0.00263 1.30180 D81 0.61300 -0.00005 0.00000 -0.00240 -0.00242 0.61058 D82 -2.95792 -0.00002 0.00000 0.00120 0.00120 -2.95672 D83 -1.17846 -0.00007 0.00000 0.00230 0.00230 -1.17616 D84 -1.59279 -0.00007 0.00000 0.00241 0.00241 -1.59038 D85 -0.60527 0.00004 0.00000 -0.00493 -0.00491 -0.61018 D86 2.95753 -0.00001 0.00000 -0.00022 -0.00022 2.95731 D87 1.17625 -0.00001 0.00000 0.00169 0.00168 1.17793 D88 1.58917 0.00006 0.00000 0.00238 0.00237 1.59153 D89 2.78402 0.00006 0.00000 -0.00363 -0.00362 2.78040 D90 0.06363 0.00001 0.00000 0.00108 0.00108 0.06471 D91 -1.71764 0.00000 0.00000 0.00299 0.00298 -1.71466 D92 -1.30473 0.00007 0.00000 0.00367 0.00366 -1.30106 D93 0.84380 -0.00014 0.00000 -0.00412 -0.00411 0.83969 D94 -1.09491 -0.00029 0.00000 -0.00565 -0.00564 -1.10055 D95 2.94876 0.00000 0.00000 -0.00116 -0.00115 2.94761 D96 1.01005 -0.00014 0.00000 -0.00269 -0.00268 1.00737 D97 -0.83916 0.00006 0.00000 -0.00440 -0.00438 -0.84353 D98 -0.41127 0.00003 0.00000 -0.00264 -0.00264 -0.41390 D99 1.10027 -0.00006 0.00000 -0.00403 -0.00403 1.09624 D100 -2.94841 0.00005 0.00000 -0.00269 -0.00268 -2.95108 D101 -2.52052 0.00002 0.00000 -0.00093 -0.00094 -2.52145 D102 -1.00898 -0.00007 0.00000 -0.00232 -0.00232 -1.01131 D103 0.00038 -0.00001 0.00000 0.00053 0.00053 0.00091 D104 -0.96671 -0.00003 0.00000 -0.00514 -0.00515 -0.97186 D105 -1.79289 -0.00004 0.00000 -0.00208 -0.00207 -1.79497 D106 -1.80225 0.00000 0.00000 -0.00072 -0.00071 -1.80297 D107 2.66997 0.00011 0.00000 0.00010 0.00011 2.67008 D108 1.79319 0.00003 0.00000 0.00495 0.00495 1.79814 D109 0.82611 0.00002 0.00000 -0.00072 -0.00073 0.82538 D110 -0.00008 0.00001 0.00000 0.00235 0.00234 0.00227 D111 -0.00944 0.00005 0.00000 0.00370 0.00371 -0.00573 D112 -1.82039 0.00015 0.00000 0.00453 0.00453 -1.81587 D113 1.80263 -0.00004 0.00000 0.00561 0.00560 1.80824 D114 0.83555 -0.00005 0.00000 -0.00006 -0.00008 0.83547 D115 0.00936 -0.00006 0.00000 0.00300 0.00300 0.01236 D116 0.00000 -0.00002 0.00000 0.00436 0.00436 0.00436 D117 -1.81096 0.00009 0.00000 0.00519 0.00518 -1.80577 D118 -2.67347 -0.00004 0.00000 0.00298 0.00298 -2.67049 D119 2.64264 -0.00005 0.00000 -0.00269 -0.00270 2.63993 D120 1.81645 -0.00006 0.00000 0.00037 0.00037 1.81682 D121 1.80709 -0.00002 0.00000 0.00173 0.00173 1.80882 D122 -0.00387 0.00008 0.00000 0.00255 0.00256 -0.00131 Item Value Threshold Converged? Maximum Force 0.001332 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.025310 0.001800 NO RMS Displacement 0.004821 0.001200 NO Predicted change in Energy=-2.334008D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.978677 -0.489125 2.722059 2 6 0 2.111786 1.726481 3.281738 3 8 0 1.635690 0.809700 2.343584 4 8 0 1.854457 2.887706 3.222212 5 8 0 1.594050 -1.446301 2.126670 6 6 0 4.730705 1.509546 2.010914 7 6 0 4.640567 0.000316 1.632257 8 1 0 3.879025 2.063001 1.647385 9 1 0 5.600647 1.935726 1.522744 10 1 0 3.741668 -0.217744 1.076732 11 1 0 5.469688 -0.240543 0.975533 12 6 0 5.587922 -0.537055 3.879677 13 1 0 5.962812 -1.274488 4.563265 14 6 0 5.667752 0.816370 4.219565 15 1 0 6.102724 1.098161 5.159274 16 6 0 4.782767 -0.913317 2.837292 17 1 0 4.573630 -1.952791 2.667323 18 6 0 4.939011 1.726285 3.499811 19 1 0 4.851442 2.739367 3.844991 20 6 0 2.864074 -0.367852 3.903427 21 1 0 2.984823 -1.195819 4.559566 22 6 0 2.944691 0.961183 4.238893 23 1 0 3.138783 1.360183 5.205048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289076 0.000000 3 O 1.395647 1.395453 0.000000 4 O 3.415929 1.190884 2.266706 0.000000 5 O 1.191055 3.415960 2.266788 4.477906 0.000000 6 C 3.474776 2.919040 3.190544 3.411652 4.311501 7 C 2.917684 3.477811 3.192236 4.315945 3.408579 8 H 3.358511 2.430533 2.662331 2.694270 4.214977 9 H 4.520722 3.912799 4.202689 4.222368 5.277846 10 H 2.426703 3.361336 2.663775 4.220008 2.687747 11 H 3.911432 4.523635 4.204059 5.282367 4.218950 12 C 3.790649 4.191021 4.448985 5.108817 4.455421 13 H 4.458717 5.047626 5.291012 6.000072 5.005257 14 C 4.190002 3.788499 4.447120 4.452681 5.108322 15 H 5.046509 4.455055 5.288262 5.000245 5.999927 16 C 2.838333 3.781562 3.621688 4.813620 3.310132 17 H 2.979781 4.469366 4.045696 5.579625 3.070300 18 C 3.778427 2.835623 3.617860 3.307632 4.810362 19 H 4.465077 2.974711 4.039665 3.064601 5.575217 20 C 1.481305 2.310556 2.308391 3.475923 2.435751 21 H 2.210922 3.306793 3.279153 4.443132 2.813534 22 C 2.310273 1.481741 2.308382 2.435927 3.475874 23 H 3.306209 2.210886 3.278764 2.813265 4.442855 6 7 8 9 10 6 C 0.000000 7 C 1.558615 0.000000 8 H 1.078806 2.198828 0.000000 9 H 1.084776 2.163229 1.730814 0.000000 10 H 2.198732 1.078970 2.355061 2.879611 0.000000 11 H 2.163544 1.084777 2.878873 2.247830 1.731130 12 C 2.900978 2.497428 3.829327 3.416129 3.371515 13 H 3.972837 3.458940 4.897281 4.436373 4.266861 14 C 2.497337 2.900900 3.371905 2.920669 3.828393 15 H 3.458879 3.972785 4.267214 3.765361 4.896258 16 C 2.560445 1.518900 3.330330 3.242532 2.160389 17 H 3.527510 2.211441 4.201112 4.181554 2.496504 18 C 1.518940 2.560428 2.160654 2.095333 3.329292 19 H 2.211532 3.527472 2.496504 2.569042 4.199923 20 C 3.254311 2.906835 3.468270 4.296854 2.963597 21 H 4.106426 3.569505 4.460976 5.086393 3.695886 22 C 2.907652 3.254813 2.966968 3.921900 3.467608 23 H 3.571976 4.107241 3.701199 4.466697 4.460528 11 12 13 14 15 11 H 0.000000 12 C 2.921634 0.000000 13 H 3.766169 1.073146 0.000000 14 C 3.417607 1.397733 2.139364 0.000000 15 H 4.438080 2.139234 2.450361 1.073154 0.000000 16 C 2.095383 1.369823 2.121776 2.384470 3.343641 17 H 2.568436 2.122003 2.446327 3.357799 4.225666 18 C 3.243764 2.384973 3.344211 1.370057 2.121930 19 H 4.182807 3.358355 4.226357 2.122401 2.446754 20 C 3.921478 2.729202 3.295383 3.059892 3.770305 21 H 4.464571 2.769900 2.979030 3.370848 3.917053 22 C 4.297589 3.059481 3.769947 2.726978 3.292269 23 H 5.087655 3.369630 3.915165 2.768139 2.975852 16 17 18 19 20 16 C 0.000000 17 H 1.073840 0.000000 18 C 2.725957 3.789741 0.000000 19 H 3.789759 4.845661 1.073849 0.000000 20 C 2.261760 2.638667 2.975513 3.688883 0.000000 21 H 2.505721 2.584163 3.671597 4.413680 1.063310 22 C 2.976031 3.689786 2.260296 2.636816 1.373088 23 H 3.671206 4.413007 2.506528 2.585557 2.180777 21 22 23 21 H 0.000000 22 C 2.181077 0.000000 23 H 2.640738 1.063169 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437294 1.145462 -0.204952 2 6 0 -1.439812 -1.143613 -0.204150 3 8 0 -1.968265 0.001598 0.392942 4 8 0 -1.820186 -2.237534 0.073079 5 8 0 -1.815412 2.240369 0.072211 6 6 0 0.942147 -0.777255 1.442922 7 6 0 0.944811 0.781355 1.440003 8 1 0 -0.009611 -1.173381 1.760826 9 1 0 1.671819 -1.121534 2.168035 10 1 0 -0.006445 1.181669 1.754703 11 1 0 1.674500 1.126292 2.164789 12 6 0 2.299279 0.694673 -0.656435 13 1 0 2.854734 1.218625 -1.410481 14 6 0 2.295959 -0.703055 -0.654310 15 1 0 2.848906 -1.231726 -1.406916 16 6 0 1.375842 1.361823 0.104217 17 1 0 1.248377 2.421753 -0.011691 18 6 0 1.369847 -1.364124 0.108816 19 1 0 1.237785 -2.423889 -0.003477 20 6 0 -0.386296 0.686267 -1.142399 21 1 0 -0.075485 1.319592 -1.937964 22 6 0 -0.387092 -0.686820 -1.141528 23 1 0 -0.078027 -1.321144 -1.936789 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022996 0.9003577 0.6862988 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 824.2023612985 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) = -605.603589835 A.U. after 11 cycles Convg = 0.9907D-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 -0.000034961 0.000160613 0.000068414 2 6 0.000143814 -0.000533849 0.000064094 3 8 0.000096978 -0.000029813 -0.000012673 4 8 -0.000065368 0.000502720 -0.000034509 5 8 -0.000031058 -0.000183724 -0.000117861 6 6 0.000102381 0.000064787 0.000111391 7 6 -0.000144804 -0.000151434 0.000005293 8 1 -0.000182682 0.000052959 0.000003411 9 1 -0.000012554 0.000027995 0.000002638 10 1 0.000001482 -0.000044710 -0.000032652 11 1 -0.000026200 0.000020382 -0.000021158 12 6 -0.000010754 0.000099591 0.000150197 13 1 -0.000012286 0.000013610 0.000025662 14 6 0.000056529 0.000004951 0.000064402 15 1 -0.000011045 0.000003364 0.000013899 16 6 0.000089185 0.000126646 -0.000162509 17 1 -0.000050368 -0.000082751 -0.000053162 18 6 0.000106800 -0.000232835 -0.000068604 19 1 -0.000004303 0.000084619 0.000014718 20 6 0.000125471 0.000064225 0.000043581 21 1 -0.000053280 0.000012682 -0.000000836 22 6 -0.000123892 -0.000044578 -0.000159123 23 1 0.000040916 0.000064551 0.000095388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533849 RMS 0.000122503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000452267 RMS 0.000045260 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 26 27 28 29 30 32 33 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04461 0.00019 0.00184 0.00374 0.00501 Eigenvalues --- 0.00873 0.01106 0.01186 0.01343 0.01499 Eigenvalues --- 0.01616 0.01758 0.01884 0.01990 0.02332 Eigenvalues --- 0.02436 0.02944 0.03168 0.03219 0.03377 Eigenvalues --- 0.03628 0.04077 0.04233 0.04344 0.04584 Eigenvalues --- 0.05818 0.06271 0.06453 0.06939 0.07293 Eigenvalues --- 0.07398 0.08768 0.09345 0.11005 0.13372 Eigenvalues --- 0.14008 0.14184 0.14974 0.17337 0.18011 Eigenvalues --- 0.19582 0.20267 0.21547 0.22978 0.24720 Eigenvalues --- 0.27134 0.29721 0.29899 0.30832 0.31486 Eigenvalues --- 0.31702 0.33000 0.39952 0.40182 0.40234 Eigenvalues --- 0.40493 0.40872 0.42719 0.47121 0.51104 Eigenvalues --- 0.57326 0.66928 0.76407 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R24 R29 1 -0.45425 -0.36628 -0.30484 -0.27612 -0.23448 R28 D107 D22 D77 D89 1 -0.17143 -0.13549 0.13078 0.12323 -0.11874 RFO step: Lambda0=2.082163493D-08 Lambda=-3.78430182D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00463822 RMS(Int)= 0.00002072 Iteration 2 RMS(Cart)= 0.00001721 RMS(Int)= 0.00000850 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63739 -0.00005 0.00000 -0.00015 -0.00016 2.63723 R2 2.25077 0.00022 0.00000 0.00073 0.00073 2.25150 R3 2.79926 0.00003 0.00000 0.00013 0.00013 2.79939 R4 2.63702 0.00001 0.00000 -0.00014 -0.00015 2.63688 R5 2.25044 0.00045 0.00000 0.00087 0.00087 2.25132 R6 4.59304 -0.00008 0.00000 -0.01670 -0.01670 4.57634 R7 2.80009 -0.00008 0.00000 -0.00122 -0.00121 2.79888 R8 5.09143 0.00001 0.00000 -0.00287 -0.00285 5.08858 R9 2.94536 0.00011 0.00000 0.00107 0.00108 2.94644 R10 2.03865 0.00010 0.00000 0.00037 0.00038 2.03903 R11 2.04993 0.00000 0.00000 -0.00006 -0.00006 2.04987 R12 2.87038 0.00002 0.00000 -0.00029 -0.00030 2.87009 R13 2.03896 0.00002 0.00000 0.00017 0.00017 2.03913 R14 2.04993 -0.00001 0.00000 0.00007 0.00007 2.05000 R15 2.87030 -0.00005 0.00000 -0.00136 -0.00134 2.86896 R16 5.60676 -0.00002 0.00000 -0.01179 -0.01182 5.59493 R17 2.02795 0.00000 0.00000 -0.00001 -0.00001 2.02795 R18 2.64133 -0.00006 0.00000 0.00016 0.00016 2.64150 R19 2.58859 0.00016 0.00000 0.00015 0.00015 2.58874 R20 2.02797 0.00001 0.00000 -0.00002 -0.00002 2.02795 R21 2.58903 -0.00001 0.00000 0.00007 0.00007 2.58910 R22 2.02926 0.00008 0.00000 0.00035 0.00036 2.02962 R23 4.27411 -0.00002 0.00000 -0.00017 -0.00018 4.27392 R24 4.73513 0.00000 0.00000 -0.00225 -0.00224 4.73289 R25 4.98636 0.00001 0.00000 -0.00064 -0.00064 4.98572 R26 2.02928 0.00006 0.00000 0.00038 0.00038 2.02966 R27 4.27134 0.00000 0.00000 -0.00110 -0.00110 4.27024 R28 4.73665 0.00002 0.00000 0.00354 0.00354 4.74020 R29 4.98286 0.00003 0.00000 -0.00111 -0.00111 4.98175 R30 2.00936 -0.00002 0.00000 0.00003 0.00003 2.00940 R31 2.59476 -0.00004 0.00000 0.00012 0.00012 2.59488 R32 2.00910 0.00010 0.00000 0.00048 0.00049 2.00959 A1 2.13290 0.00004 0.00000 0.00013 0.00013 2.13302 A2 1.86186 -0.00004 0.00000 -0.00017 -0.00017 1.86169 A3 2.28827 0.00000 0.00000 0.00003 0.00003 2.28830 A4 2.13328 -0.00002 0.00000 -0.00007 -0.00007 2.13321 A5 1.45752 0.00000 0.00000 -0.01032 -0.01033 1.44719 A6 1.86162 0.00002 0.00000 0.00001 0.00000 1.86162 A7 2.28813 0.00000 0.00000 0.00004 0.00004 2.28817 A8 1.92329 0.00001 0.00000 0.00005 0.00006 1.92335 A9 1.94900 -0.00001 0.00000 -0.00057 -0.00056 1.94844 A10 1.89386 0.00001 0.00000 0.00062 0.00062 1.89448 A11 1.96518 0.00000 0.00000 -0.00020 -0.00022 1.96496 A12 1.85450 -0.00001 0.00000 -0.00015 -0.00014 1.85436 A13 1.94483 0.00001 0.00000 0.00002 0.00001 1.94484 A14 1.84947 0.00000 0.00000 0.00036 0.00037 1.84984 A15 1.94869 0.00006 0.00000 0.00083 0.00084 1.94952 A16 1.89429 -0.00002 0.00000 -0.00014 -0.00014 1.89415 A17 1.96524 -0.00006 0.00000 -0.00050 -0.00051 1.96473 A18 1.85479 -0.00003 0.00000 -0.00009 -0.00010 1.85469 A19 1.94433 0.00001 0.00000 -0.00023 -0.00023 1.94409 A20 1.84958 0.00003 0.00000 0.00011 0.00012 1.84970 A21 1.85084 -0.00004 0.00000 0.00525 0.00523 1.85607 A22 2.15712 0.00004 0.00000 0.00145 0.00140 2.15852 A23 0.88472 0.00007 0.00000 0.00140 0.00141 0.88613 A24 1.33231 -0.00002 0.00000 0.00392 0.00392 1.33623 A25 2.08350 -0.00003 0.00000 0.00009 0.00009 2.08359 A26 2.09591 0.00001 0.00000 0.00041 0.00041 2.09632 A27 2.07669 0.00002 0.00000 -0.00033 -0.00034 2.07635 A28 2.08328 0.00003 0.00000 0.00047 0.00047 2.08375 A29 2.07712 -0.00004 0.00000 -0.00041 -0.00042 2.07670 A30 2.09581 0.00001 0.00000 -0.00015 -0.00015 2.09565 A31 2.08693 0.00005 0.00000 0.00048 0.00047 2.08741 A32 2.02467 -0.00005 0.00000 -0.00111 -0.00110 2.02357 A33 1.72084 0.00001 0.00000 -0.00001 -0.00001 1.72083 A34 2.14831 0.00000 0.00000 -0.00039 -0.00041 2.14791 A35 2.09533 0.00001 0.00000 0.00061 0.00061 2.09594 A36 1.64455 -0.00004 0.00000 0.00046 0.00046 1.64501 A37 1.50042 -0.00003 0.00000 0.00249 0.00250 1.50292 A38 1.43025 0.00000 0.00000 -0.00204 -0.00204 1.42821 A39 2.08648 0.00007 0.00000 0.00177 0.00178 2.08826 A40 2.02474 -0.00004 0.00000 -0.00104 -0.00103 2.02371 A41 1.72259 -0.00003 0.00000 -0.00086 -0.00087 1.72173 A42 2.15020 -0.00001 0.00000 -0.00068 -0.00069 2.14951 A43 2.09563 -0.00002 0.00000 -0.00009 -0.00009 2.09553 A44 1.64358 0.00001 0.00000 -0.00049 -0.00049 1.64310 A45 1.49835 -0.00002 0.00000 -0.00264 -0.00264 1.49571 A46 1.43088 0.00000 0.00000 0.00177 0.00177 1.43265 A47 1.68241 -0.00003 0.00000 0.00074 0.00073 1.68314 A48 1.53526 -0.00004 0.00000 0.00241 0.00241 1.53767 A49 2.09007 -0.00002 0.00000 0.00015 0.00014 2.09022 A50 1.88513 0.00003 0.00000 -0.00027 -0.00026 1.88487 A51 1.87422 0.00000 0.00000 0.00070 0.00069 1.87491 A52 1.31583 0.00001 0.00000 -0.00269 -0.00268 1.31314 A53 2.28869 0.00002 0.00000 0.00081 0.00079 2.28948 A54 2.20963 -0.00002 0.00000 0.00007 0.00008 2.20971 A55 1.68094 0.00002 0.00000 -0.00298 -0.00298 1.67795 A56 1.53247 0.00001 0.00000 -0.00477 -0.00477 1.52769 A57 1.88504 -0.00002 0.00000 0.00029 0.00028 1.88532 A58 2.08956 0.00003 0.00000 0.00018 0.00019 2.08975 A59 0.81046 0.00003 0.00000 0.00185 0.00185 0.81231 A60 0.91645 0.00001 0.00000 0.00176 0.00176 0.91821 A61 1.73609 0.00001 0.00000 -0.00569 -0.00569 1.73039 A62 2.21042 -0.00001 0.00000 0.00629 0.00629 2.21671 A63 1.87502 0.00000 0.00000 -0.00100 -0.00101 1.87401 A64 2.28987 0.00000 0.00000 -0.00076 -0.00078 2.28910 A65 1.31879 -0.00001 0.00000 0.00389 0.00390 1.32269 A66 2.20930 -0.00001 0.00000 0.00006 0.00007 2.20936 D1 3.04249 0.00000 0.00000 0.00046 0.00047 3.04296 D2 -0.11641 -0.00001 0.00000 0.00001 0.00001 -0.11640 D3 -1.86179 0.00000 0.00000 -0.00235 -0.00234 -1.86413 D4 -2.24999 -0.00001 0.00000 -0.00317 -0.00316 -2.25315 D5 2.77866 0.00000 0.00000 -0.00146 -0.00145 2.77721 D6 0.06934 0.00001 0.00000 -0.00138 -0.00137 0.06797 D7 1.26037 -0.00001 0.00000 -0.00286 -0.00285 1.25752 D8 0.87217 -0.00002 0.00000 -0.00368 -0.00367 0.86849 D9 -0.38237 -0.00001 0.00000 -0.00197 -0.00197 -0.38434 D10 -3.09168 -0.00001 0.00000 -0.00188 -0.00189 -3.09357 D11 -3.04210 0.00000 0.00000 0.00010 0.00009 -3.04201 D12 1.75580 0.00006 0.00000 -0.00019 -0.00021 1.75559 D13 0.11693 0.00002 0.00000 0.00126 0.00126 0.11819 D14 -1.77121 0.00003 0.00000 -0.01052 -0.01055 -1.78175 D15 1.86056 -0.00002 0.00000 -0.00429 -0.00429 1.85627 D16 2.24861 -0.00001 0.00000 -0.00482 -0.00482 2.24379 D17 -0.07084 -0.00001 0.00000 -0.00212 -0.00211 -0.07296 D18 -2.77816 -0.00002 0.00000 -0.00321 -0.00322 -2.78138 D19 -1.26146 0.00001 0.00000 -0.00298 -0.00297 -1.26444 D20 -0.87341 0.00002 0.00000 -0.00351 -0.00350 -0.87692 D21 3.09032 0.00001 0.00000 -0.00081 -0.00080 3.08952 D22 0.38300 0.00000 0.00000 -0.00190 -0.00190 0.38110 D23 -0.00189 -0.00001 0.00000 0.00895 0.00896 0.00707 D24 2.03684 -0.00002 0.00000 0.00923 0.00924 2.04608 D25 -2.20437 -0.00002 0.00000 0.00899 0.00900 -2.19536 D26 -2.04019 0.00001 0.00000 0.00908 0.00908 -2.03111 D27 -0.00146 0.00000 0.00000 0.00936 0.00936 0.00790 D28 2.04052 0.00000 0.00000 0.00912 0.00912 2.04964 D29 2.20146 0.00000 0.00000 0.00836 0.00835 2.20981 D30 -2.04300 0.00000 0.00000 0.00864 0.00863 -2.03436 D31 -0.00102 -0.00001 0.00000 0.00840 0.00840 0.00738 D32 1.44189 -0.00002 0.00000 0.00780 0.00781 1.44970 D33 1.81962 0.00005 0.00000 0.01290 0.01288 1.83251 D34 1.48389 0.00000 0.00000 0.00203 0.00202 1.48591 D35 -2.77930 -0.00003 0.00000 0.00815 0.00817 -2.77113 D36 -2.40156 0.00005 0.00000 0.01325 0.01325 -2.38831 D37 -2.73729 -0.00001 0.00000 0.00238 0.00238 -2.73491 D38 -0.77256 -0.00003 0.00000 0.00851 0.00853 -0.76403 D39 -0.39483 0.00004 0.00000 0.01361 0.01361 -0.38122 D40 -0.73055 -0.00001 0.00000 0.00274 0.00274 -0.72781 D41 0.57460 0.00001 0.00000 -0.00663 -0.00664 0.56796 D42 -2.97614 0.00002 0.00000 -0.00504 -0.00503 -2.98118 D43 -1.16833 -0.00001 0.00000 -0.00599 -0.00599 -1.17432 D44 -1.27112 -0.00002 0.00000 -0.00383 -0.00384 -1.27495 D45 2.78019 0.00001 0.00000 -0.00755 -0.00755 2.77264 D46 -0.77055 0.00002 0.00000 -0.00595 -0.00595 -0.77650 D47 1.03726 0.00000 0.00000 -0.00691 -0.00690 1.03036 D48 0.93448 -0.00001 0.00000 -0.00475 -0.00475 0.92973 D49 -1.49315 0.00000 0.00000 -0.00750 -0.00751 -1.50066 D50 1.23930 0.00001 0.00000 -0.00591 -0.00590 1.23339 D51 3.04711 -0.00002 0.00000 -0.00686 -0.00686 3.04025 D52 2.94432 -0.00003 0.00000 -0.00470 -0.00470 2.93962 D53 -0.57346 0.00005 0.00000 -0.00564 -0.00564 -0.57910 D54 2.97716 0.00001 0.00000 -0.00573 -0.00573 2.97143 D55 1.16966 0.00003 0.00000 -0.00498 -0.00498 1.16468 D56 1.27412 0.00004 0.00000 -0.00200 -0.00200 1.27212 D57 -2.77828 0.00001 0.00000 -0.00618 -0.00617 -2.78445 D58 0.77234 -0.00003 0.00000 -0.00627 -0.00626 0.76607 D59 -1.03516 -0.00001 0.00000 -0.00552 -0.00552 -1.04068 D60 -0.93070 0.00000 0.00000 -0.00253 -0.00253 -0.93323 D61 1.49491 0.00002 0.00000 -0.00601 -0.00601 1.48890 D62 -1.23766 -0.00002 0.00000 -0.00610 -0.00610 -1.24376 D63 -3.04516 -0.00001 0.00000 -0.00535 -0.00535 -3.05051 D64 -2.94069 0.00001 0.00000 -0.00237 -0.00237 -2.94306 D65 -2.16511 0.00001 0.00000 0.00773 0.00772 -2.15740 D66 -1.63388 0.00002 0.00000 0.00718 0.00717 -1.62671 D67 2.28378 0.00003 0.00000 0.00392 0.00392 2.28770 D68 -1.35862 0.00004 0.00000 0.00424 0.00423 -1.35439 D69 0.61391 -0.00001 0.00000 -0.00329 -0.00328 0.61062 D70 1.14514 0.00000 0.00000 -0.00383 -0.00383 1.14131 D71 -1.22039 0.00001 0.00000 -0.00710 -0.00708 -1.22747 D72 1.42040 0.00001 0.00000 -0.00678 -0.00677 1.41363 D73 -0.00011 0.00000 0.00000 0.00148 0.00148 0.00137 D74 -2.89452 0.00000 0.00000 0.00195 0.00195 -2.89256 D75 2.89386 0.00001 0.00000 0.00227 0.00227 2.89613 D76 -0.00055 0.00001 0.00000 0.00275 0.00274 0.00220 D77 -2.78043 -0.00002 0.00000 0.00046 0.00046 -2.77997 D78 -0.06455 0.00001 0.00000 0.00015 0.00015 -0.06440 D79 1.71602 -0.00002 0.00000 0.00010 0.00010 1.71612 D80 1.30180 -0.00001 0.00000 -0.00085 -0.00084 1.30096 D81 0.61058 -0.00003 0.00000 -0.00029 -0.00029 0.61029 D82 -2.95672 0.00000 0.00000 -0.00060 -0.00060 -2.95732 D83 -1.17616 -0.00002 0.00000 -0.00065 -0.00065 -1.17680 D84 -1.59038 -0.00002 0.00000 -0.00160 -0.00159 -1.59197 D85 -0.61018 0.00001 0.00000 0.00087 0.00088 -0.60931 D86 2.95731 0.00000 0.00000 -0.00059 -0.00060 2.95671 D87 1.17793 0.00000 0.00000 -0.00007 -0.00008 1.17786 D88 1.59153 0.00002 0.00000 -0.00108 -0.00109 1.59044 D89 2.78040 0.00001 0.00000 0.00126 0.00127 2.78167 D90 0.06471 0.00001 0.00000 -0.00021 -0.00021 0.06450 D91 -1.71466 0.00000 0.00000 0.00032 0.00032 -1.71435 D92 -1.30106 0.00002 0.00000 -0.00069 -0.00070 -1.30176 D93 0.83969 -0.00002 0.00000 -0.00599 -0.00598 0.83371 D94 -1.10055 -0.00004 0.00000 -0.00615 -0.00615 -1.10670 D95 2.94761 0.00003 0.00000 -0.00540 -0.00540 2.94221 D96 1.00737 0.00000 0.00000 -0.00556 -0.00556 1.00180 D97 -0.84353 0.00004 0.00000 -0.00384 -0.00383 -0.84737 D98 -0.41390 -0.00001 0.00000 0.00157 0.00157 -0.41234 D99 1.09624 0.00003 0.00000 -0.00490 -0.00490 1.09134 D100 -2.95108 -0.00002 0.00000 -0.00541 -0.00540 -2.95648 D101 -2.52145 -0.00007 0.00000 0.00000 0.00000 -2.52145 D102 -1.01131 -0.00004 0.00000 -0.00647 -0.00646 -1.01777 D103 0.00091 0.00000 0.00000 0.00212 0.00211 0.00302 D104 -0.97186 0.00003 0.00000 0.00620 0.00620 -0.96566 D105 -1.79497 -0.00001 0.00000 0.00575 0.00576 -1.78921 D106 -1.80297 0.00001 0.00000 0.00909 0.00910 -1.79387 D107 2.67008 0.00002 0.00000 0.00335 0.00335 2.67343 D108 1.79814 -0.00001 0.00000 0.00312 0.00311 1.80125 D109 0.82538 0.00001 0.00000 0.00721 0.00720 0.83258 D110 0.00227 -0.00002 0.00000 0.00676 0.00676 0.00903 D111 -0.00573 -0.00001 0.00000 0.01010 0.01010 0.00437 D112 -1.81587 0.00001 0.00000 0.00436 0.00435 -1.81151 D113 1.80824 -0.00001 0.00000 0.00575 0.00574 1.81398 D114 0.83547 0.00001 0.00000 0.00984 0.00983 0.84531 D115 0.01236 -0.00002 0.00000 0.00939 0.00939 0.02176 D116 0.00436 -0.00001 0.00000 0.01273 0.01273 0.01710 D117 -1.80577 0.00001 0.00000 0.00699 0.00699 -1.79879 D118 -2.67049 0.00001 0.00000 0.00219 0.00218 -2.66831 D119 2.63993 0.00003 0.00000 0.00628 0.00627 2.64621 D120 1.81682 0.00000 0.00000 0.00583 0.00583 1.82265 D121 1.80882 0.00001 0.00000 0.00917 0.00917 1.81800 D122 -0.00131 0.00003 0.00000 0.00343 0.00343 0.00211 Item Value Threshold Converged? Maximum Force 0.000452 0.000450 NO RMS Force 0.000045 0.000300 YES Maximum Displacement 0.020960 0.001800 NO RMS Displacement 0.004637 0.001200 NO Predicted change in Energy=-1.889681D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.980451 -0.483224 2.717600 2 6 0 2.114115 1.729699 3.287326 3 8 0 1.639229 0.817461 2.344258 4 8 0 1.857543 2.891790 3.232362 5 8 0 1.596604 -1.437823 2.116819 6 6 0 4.725134 1.506410 2.009704 7 6 0 4.643187 -0.004236 1.632478 8 1 0 3.867934 2.053606 1.649093 9 1 0 5.589947 1.938468 1.517674 10 1 0 3.747868 -0.227800 1.073197 11 1 0 5.476465 -0.242265 0.979934 12 6 0 5.587999 -0.536557 3.881933 13 1 0 5.962374 -1.272495 4.567407 14 6 0 5.667762 0.817737 4.218724 15 1 0 6.103347 1.102242 5.157321 16 6 0 4.783997 -0.914653 2.839215 17 1 0 4.574601 -1.954441 2.670298 18 6 0 4.937527 1.725373 3.497538 19 1 0 4.849322 2.739306 3.840677 20 6 0 2.863611 -0.367643 3.901296 21 1 0 2.981564 -1.198022 4.554919 22 6 0 2.945643 0.960210 4.241326 23 1 0 3.141165 1.355846 5.208860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288992 0.000000 3 O 1.395564 1.395375 0.000000 4 O 3.416256 1.191346 2.266987 0.000000 5 O 1.191443 3.416300 2.267124 4.478624 0.000000 6 C 3.463098 2.915407 3.179527 3.411341 4.297404 7 C 2.914975 3.484431 3.194618 4.325090 3.401680 8 H 3.337635 2.421695 2.641673 2.692762 4.191394 9 H 4.509200 3.905978 4.189043 4.216613 5.263564 10 H 2.427564 3.376881 2.674795 4.238769 2.679783 11 H 3.911477 4.529691 4.208180 5.290778 4.216063 12 C 3.791163 4.190148 4.448662 5.108014 4.456360 13 H 4.460991 5.045876 5.291492 5.997770 5.009258 14 C 4.188333 3.785179 4.443276 4.448862 5.106847 15 H 5.046207 4.450231 5.284200 4.993476 6.000610 16 C 2.839153 3.784399 3.624192 4.817438 3.309840 17 H 2.982672 4.472986 4.050451 5.584288 3.072735 18 C 3.772334 2.831230 3.610143 3.304111 4.803537 19 H 4.458298 2.967635 4.029573 3.056802 5.567789 20 C 1.481373 2.310314 2.308236 3.476140 2.436176 21 H 2.211086 3.306177 3.278880 4.442874 2.814241 22 C 2.310160 1.481103 2.307804 2.435768 3.476205 23 H 3.306933 2.210631 3.278965 2.813068 4.444206 6 7 8 9 10 6 C 0.000000 7 C 1.559188 0.000000 8 H 1.079007 2.199092 0.000000 9 H 1.084744 2.164171 1.730855 0.000000 10 H 2.199905 1.079061 2.356032 2.878113 0.000000 11 H 2.163975 1.084815 2.882043 2.248920 1.731171 12 C 2.902325 2.497215 3.827942 3.422788 3.372004 13 H 3.974282 3.458690 4.895526 4.444081 4.266723 14 C 2.498517 2.900700 3.371907 2.925366 3.830598 15 H 3.459814 3.972515 4.267298 3.769600 4.898710 16 C 2.559902 1.518189 3.326578 3.245971 2.159664 17 H 3.526547 2.210220 4.196031 4.184999 2.493092 18 C 1.518784 2.560592 2.160675 2.095454 3.332807 19 H 2.210864 3.527841 2.497268 2.566362 4.204268 20 C 3.248917 2.906284 3.455941 4.293334 2.966414 21 H 4.102695 3.567460 4.450006 5.085872 3.694718 22 C 2.906038 3.258512 2.960710 3.920155 3.477352 23 H 3.572985 4.110522 3.699595 4.467755 4.469869 11 12 13 14 15 11 H 0.000000 12 C 2.919015 0.000000 13 H 3.763966 1.073143 0.000000 14 C 3.413204 1.397820 2.139496 0.000000 15 H 4.432972 2.139593 2.450968 1.073145 0.000000 16 C 2.094884 1.369904 2.122091 2.384379 3.343974 17 H 2.569482 2.122600 2.447444 3.358213 4.226778 18 C 3.240430 2.384785 3.343971 1.370093 2.121864 19 H 4.179346 3.358366 4.226295 2.122544 2.446653 20 C 3.921362 2.729688 3.296178 3.060906 3.772803 21 H 4.463017 2.771994 2.981766 3.375199 3.924236 22 C 4.299731 3.058026 3.767222 2.725938 3.290944 23 H 5.088359 3.365846 3.908817 2.766517 2.973465 16 17 18 19 20 16 C 0.000000 17 H 1.074029 0.000000 18 C 2.725197 3.789073 0.000000 19 H 3.789276 4.845258 1.074051 0.000000 20 C 2.261663 2.638327 2.974032 3.687798 0.000000 21 H 2.504537 2.581033 3.672885 4.416018 1.063327 22 C 2.976672 3.690098 2.259711 2.636227 1.373151 23 H 3.670052 4.411012 2.508403 2.589148 2.181094 21 22 23 21 H 0.000000 22 C 2.181191 0.000000 23 H 2.641088 1.063427 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.430712 1.149444 -0.207025 2 6 0 -1.443939 -1.139508 -0.203741 3 8 0 -1.966452 0.008769 0.392510 4 8 0 -1.829472 -2.231708 0.075128 5 8 0 -1.803170 2.246836 0.069637 6 6 0 0.930370 -0.769455 1.447112 7 6 0 0.950438 0.789560 1.435440 8 1 0 -0.028215 -1.152672 1.760987 9 1 0 1.651071 -1.118310 2.178932 10 1 0 0.004695 1.203104 1.749961 11 1 0 1.685882 1.130228 2.156475 12 6 0 2.303642 0.678305 -0.660400 13 1 0 2.862457 1.193004 -1.418321 14 6 0 2.291596 -0.719403 -0.647439 15 1 0 2.842319 -1.257768 -1.394773 16 6 0 1.384628 1.356724 0.095775 17 1 0 1.263334 2.416771 -0.027214 18 6 0 1.359522 -1.368259 0.118968 19 1 0 1.220409 -2.428118 0.014411 20 6 0 -0.382699 0.684102 -1.144892 21 1 0 -0.070396 1.314374 -1.942317 22 6 0 -0.389146 -0.689028 -1.140835 23 1 0 -0.081006 -1.326680 -1.934136 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022050 0.9013139 0.6868098 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 824.3536533605 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) = -605.603588976 A.U. after 12 cycles Convg = 0.3355D-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 -0.000193446 -0.000355467 -0.000169496 2 6 -0.000130501 0.000434551 -0.000095945 3 8 -0.000077455 -0.000052554 -0.000067623 4 8 0.000045345 -0.000321071 0.000038192 5 8 0.000168356 0.000410899 0.000238921 6 6 -0.000115931 -0.000118799 -0.000137178 7 6 0.000044465 0.000367924 -0.000101478 8 1 0.000100114 -0.000011636 -0.000002526 9 1 0.000022202 -0.000062055 -0.000020014 10 1 0.000017234 0.000039061 0.000016840 11 1 -0.000016463 0.000024961 -0.000015812 12 6 0.000008063 0.000209156 0.000050523 13 1 -0.000018336 0.000001167 0.000000727 14 6 0.000029324 -0.000149347 -0.000079186 15 1 -0.000015913 -0.000017948 0.000009723 16 6 -0.000027592 -0.000322860 0.000023732 17 1 0.000059019 0.000002881 0.000098102 18 6 0.000010246 0.000101324 0.000099666 19 1 0.000018454 -0.000045541 0.000016639 20 6 0.000095726 -0.000038902 0.000076098 21 1 -0.000041102 0.000023709 -0.000008224 22 6 0.000034334 -0.000091104 0.000116788 23 1 -0.000016145 -0.000028349 -0.000088468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434551 RMS 0.000135306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000503932 RMS 0.000051730 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 26 27 28 29 30 32 33 34 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04442 -0.00066 0.00162 0.00379 0.00499 Eigenvalues --- 0.00859 0.01102 0.01151 0.01302 0.01499 Eigenvalues --- 0.01611 0.01756 0.01886 0.01974 0.02321 Eigenvalues --- 0.02434 0.02949 0.03171 0.03208 0.03364 Eigenvalues --- 0.03630 0.04072 0.04232 0.04344 0.04577 Eigenvalues --- 0.05830 0.06273 0.06450 0.06947 0.07300 Eigenvalues --- 0.07435 0.08784 0.09352 0.11007 0.13391 Eigenvalues --- 0.14010 0.14176 0.14978 0.17347 0.18039 Eigenvalues --- 0.19558 0.20341 0.21563 0.22981 0.24816 Eigenvalues --- 0.27207 0.29734 0.29922 0.30846 0.31495 Eigenvalues --- 0.31713 0.33014 0.39953 0.40181 0.40235 Eigenvalues --- 0.40493 0.40872 0.42724 0.47111 0.51118 Eigenvalues --- 0.57335 0.67067 0.76501 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R24 R29 1 -0.45605 -0.36491 -0.30457 -0.28069 -0.23449 R28 D107 D22 D77 D89 1 -0.17210 -0.13408 0.13047 0.12228 -0.11655 RFO step: Lambda0=2.329456940D-10 Lambda=-6.56300946D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.833 Iteration 1 RMS(Cart)= 0.04521187 RMS(Int)= 0.00197447 Iteration 2 RMS(Cart)= 0.00149268 RMS(Int)= 0.00103819 Iteration 3 RMS(Cart)= 0.00000297 RMS(Int)= 0.00103819 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63723 0.00002 0.00000 0.00526 0.00556 2.64279 R2 2.25150 -0.00050 0.00000 -0.00705 -0.00705 2.24445 R3 2.79939 0.00002 0.00000 0.00143 0.00132 2.80071 R4 2.63688 0.00006 0.00000 -0.00201 -0.00175 2.63513 R5 2.25132 -0.00029 0.00000 -0.00306 -0.00082 2.25050 R6 4.57634 0.00004 0.00000 0.03173 0.03249 4.60883 R7 2.79888 0.00014 0.00000 0.00879 0.00942 2.80830 R8 5.08858 -0.00001 0.00000 0.19314 0.19377 5.28235 R9 2.94644 -0.00021 0.00000 -0.00738 -0.00662 2.93981 R10 2.03903 -0.00006 0.00000 -0.00239 -0.00093 2.03809 R11 2.04987 0.00000 0.00000 -0.00026 -0.00026 2.04961 R12 2.87009 0.00007 0.00000 0.00707 0.00781 2.87790 R13 2.03913 -0.00003 0.00000 -0.00008 -0.00008 2.03905 R14 2.05000 -0.00001 0.00000 -0.00001 -0.00001 2.04999 R15 2.86896 0.00025 0.00000 0.00891 0.01044 2.87940 R16 5.59493 0.00004 0.00000 0.01195 0.00888 5.60381 R17 2.02795 -0.00001 0.00000 -0.00001 -0.00001 2.02794 R18 2.64150 -0.00014 0.00000 -0.00463 -0.00481 2.63669 R19 2.58874 0.00002 0.00000 0.00039 0.00035 2.58909 R20 2.02795 0.00000 0.00000 0.00005 0.00005 2.02801 R21 2.58910 0.00001 0.00000 0.00160 0.00147 2.59057 R22 2.02962 -0.00003 0.00000 -0.00191 -0.00079 2.02883 R23 4.27392 0.00002 0.00000 0.04876 0.04771 4.32163 R24 4.73289 0.00002 0.00000 0.00487 0.00520 4.73809 R25 4.98572 0.00000 0.00000 0.06440 0.06462 5.05033 R26 2.02966 -0.00003 0.00000 -0.00067 0.00031 2.02997 R27 4.27024 0.00002 0.00000 -0.05300 -0.05481 4.21542 R28 4.74020 -0.00002 0.00000 -0.00358 -0.00369 4.73651 R29 4.98175 0.00000 0.00000 -0.05890 -0.05963 4.92212 R30 2.00940 -0.00003 0.00000 -0.00133 -0.00049 2.00891 R31 2.59488 -0.00004 0.00000 -0.00092 -0.00178 2.59310 R32 2.00959 -0.00008 0.00000 -0.00087 -0.00007 2.00951 A1 2.13302 -0.00005 0.00000 -0.00461 -0.00445 2.12857 A2 1.86169 0.00007 0.00000 0.00301 0.00264 1.86433 A3 2.28830 -0.00002 0.00000 0.00158 0.00178 2.29007 A4 2.13321 0.00004 0.00000 0.00607 0.00785 2.14106 A5 1.44719 0.00001 0.00000 -0.08887 -0.08891 1.35828 A6 1.86162 -0.00002 0.00000 -0.00251 -0.00360 1.85802 A7 2.28817 -0.00002 0.00000 -0.00347 -0.00418 2.28399 A8 1.92335 -0.00004 0.00000 -0.00045 0.00013 1.92348 A9 1.94844 -0.00001 0.00000 -0.00698 -0.00790 1.94054 A10 1.89448 -0.00003 0.00000 -0.00511 -0.00438 1.89010 A11 1.96496 0.00002 0.00000 0.00397 0.00407 1.96903 A12 1.85436 0.00002 0.00000 0.00368 0.00461 1.85897 A13 1.94484 -0.00001 0.00000 0.00783 0.00776 1.95259 A14 1.84984 0.00000 0.00000 -0.00363 -0.00431 1.84553 A15 1.94952 -0.00002 0.00000 0.00015 0.00011 1.94964 A16 1.89415 -0.00002 0.00000 0.00189 0.00253 1.89668 A17 1.96473 0.00001 0.00000 0.00013 -0.00083 1.96390 A18 1.85469 0.00000 0.00000 -0.00039 -0.00056 1.85414 A19 1.94409 0.00001 0.00000 -0.00574 -0.00569 1.93841 A20 1.84970 0.00002 0.00000 0.00441 0.00497 1.85467 A21 1.85607 0.00004 0.00000 0.00002 -0.00283 1.85325 A22 2.15852 -0.00001 0.00000 -0.05066 -0.05319 2.10533 A23 0.88613 -0.00003 0.00000 -0.01448 -0.01413 0.87200 A24 1.33623 0.00002 0.00000 -0.00511 -0.00513 1.33110 A25 2.08359 -0.00001 0.00000 -0.00181 -0.00204 2.08155 A26 2.09632 -0.00002 0.00000 -0.00274 -0.00269 2.09363 A27 2.07635 0.00003 0.00000 0.00585 0.00588 2.08223 A28 2.08375 -0.00003 0.00000 -0.00054 -0.00063 2.08312 A29 2.07670 0.00002 0.00000 0.00010 -0.00005 2.07665 A30 2.09565 0.00000 0.00000 -0.00122 -0.00120 2.09445 A31 2.08741 -0.00006 0.00000 -0.00663 -0.00624 2.08116 A32 2.02357 0.00010 0.00000 0.01774 0.01891 2.04249 A33 1.72083 -0.00001 0.00000 -0.02260 -0.02310 1.69773 A34 2.14791 -0.00002 0.00000 -0.03014 -0.03170 2.11621 A35 2.09594 -0.00004 0.00000 -0.00913 -0.01046 2.08548 A36 1.64501 -0.00001 0.00000 0.00489 0.00448 1.64949 A37 1.50292 0.00002 0.00000 0.03502 0.03536 1.53828 A38 1.42821 -0.00002 0.00000 -0.01458 -0.01402 1.41419 A39 2.08826 -0.00001 0.00000 -0.00458 -0.00431 2.08395 A40 2.02371 0.00001 0.00000 -0.00010 0.00072 2.02443 A41 1.72173 0.00000 0.00000 0.01874 0.01809 1.73982 A42 2.14951 -0.00002 0.00000 0.02544 0.02367 2.17318 A43 2.09553 -0.00001 0.00000 0.00100 0.00008 2.09561 A44 1.64310 -0.00001 0.00000 -0.00375 -0.00382 1.63927 A45 1.49571 0.00001 0.00000 -0.02982 -0.02923 1.46648 A46 1.43265 0.00000 0.00000 0.01583 0.01590 1.44855 A47 1.68314 0.00001 0.00000 0.03227 0.03244 1.71558 A48 1.53767 0.00005 0.00000 0.06219 0.06280 1.60047 A49 2.09022 -0.00001 0.00000 -0.00167 -0.00210 2.08812 A50 1.88487 -0.00003 0.00000 -0.00259 -0.00272 1.88215 A51 1.87491 0.00000 0.00000 -0.00303 -0.00442 1.87048 A52 1.31314 -0.00001 0.00000 -0.04199 -0.04121 1.27193 A53 2.28948 -0.00001 0.00000 -0.01096 -0.01407 2.27541 A54 2.20971 0.00002 0.00000 0.00273 0.00350 2.21321 A55 1.67795 -0.00001 0.00000 -0.02120 -0.02249 1.65546 A56 1.52769 0.00000 0.00000 -0.04759 -0.04876 1.47893 A57 1.88532 0.00002 0.00000 0.00244 0.00307 1.88838 A58 2.08975 -0.00002 0.00000 -0.00556 -0.00663 2.08311 A59 0.81231 -0.00001 0.00000 0.00297 0.00380 0.81611 A60 0.91821 0.00000 0.00000 0.00905 0.01024 0.92845 A61 1.73039 0.00001 0.00000 -0.05655 -0.05760 1.67280 A62 2.21671 0.00000 0.00000 0.06326 0.06309 2.27980 A63 1.87401 0.00001 0.00000 0.00535 0.00406 1.87807 A64 2.28910 0.00000 0.00000 0.01111 0.00877 2.29787 A65 1.32269 0.00000 0.00000 0.04111 0.04166 1.36435 A66 2.20936 -0.00001 0.00000 -0.00327 -0.00228 2.20708 D1 3.04296 0.00001 0.00000 0.00956 0.01070 3.05366 D2 -0.11640 0.00000 0.00000 0.00865 0.00881 -0.10758 D3 -1.86413 0.00001 0.00000 -0.03326 -0.03145 -1.89558 D4 -2.25315 0.00001 0.00000 -0.03774 -0.03571 -2.28886 D5 2.77721 0.00000 0.00000 -0.02697 -0.02581 2.75139 D6 0.06797 0.00001 0.00000 -0.02458 -0.02412 0.04385 D7 1.25752 0.00000 0.00000 -0.03437 -0.03367 1.22385 D8 0.86849 0.00000 0.00000 -0.03885 -0.03793 0.83056 D9 -0.38434 -0.00001 0.00000 -0.02808 -0.02803 -0.41237 D10 -3.09357 0.00000 0.00000 -0.02569 -0.02634 -3.11991 D11 -3.04201 0.00001 0.00000 0.01323 0.01164 -3.03037 D12 1.75559 -0.00004 0.00000 -0.02655 -0.02875 1.72684 D13 0.11819 -0.00001 0.00000 0.00863 0.00785 0.12604 D14 -1.78175 0.00001 0.00000 -0.10862 -0.11072 -1.89247 D15 1.85627 0.00002 0.00000 -0.02650 -0.02721 1.82905 D16 2.24379 0.00001 0.00000 -0.03123 -0.03217 2.21161 D17 -0.07296 0.00000 0.00000 -0.02463 -0.02361 -0.09657 D18 -2.78138 0.00001 0.00000 -0.01090 -0.01152 -2.79290 D19 -1.26444 0.00000 0.00000 -0.03180 -0.03161 -1.29604 D20 -0.87692 -0.00001 0.00000 -0.03654 -0.03657 -0.91348 D21 3.08952 -0.00002 0.00000 -0.02993 -0.02800 3.06152 D22 0.38110 -0.00001 0.00000 -0.01621 -0.01591 0.36519 D23 0.00707 0.00001 0.00000 0.00390 0.00447 0.01154 D24 2.04608 -0.00001 0.00000 0.00467 0.00541 2.05149 D25 -2.19536 0.00001 0.00000 0.01139 0.01267 -2.18270 D26 -2.03111 0.00001 0.00000 0.00656 0.00603 -2.02509 D27 0.00790 -0.00001 0.00000 0.00734 0.00697 0.01487 D28 2.04964 0.00001 0.00000 0.01406 0.01422 2.06386 D29 2.20981 0.00001 0.00000 0.01196 0.01175 2.22156 D30 -2.03436 -0.00001 0.00000 0.01273 0.01269 -2.02167 D31 0.00738 0.00001 0.00000 0.01945 0.01994 0.02732 D32 1.44970 0.00003 0.00000 0.08890 0.08913 1.53882 D33 1.83251 -0.00001 0.00000 0.10453 0.09961 1.93212 D34 1.48591 0.00002 0.00000 0.02964 0.02912 1.51503 D35 -2.77113 0.00000 0.00000 0.08118 0.08235 -2.68878 D36 -2.38831 -0.00004 0.00000 0.09681 0.09284 -2.29548 D37 -2.73491 -0.00001 0.00000 0.02192 0.02234 -2.71257 D38 -0.76403 0.00001 0.00000 0.08292 0.08383 -0.68020 D39 -0.38122 -0.00003 0.00000 0.09855 0.09432 -0.28691 D40 -0.72781 0.00001 0.00000 0.02366 0.02382 -0.70399 D41 0.56796 -0.00001 0.00000 -0.01162 -0.01192 0.55604 D42 -2.98118 -0.00001 0.00000 -0.02073 -0.02070 -3.00188 D43 -1.17432 0.00000 0.00000 -0.01737 -0.01719 -1.19151 D44 -1.27495 0.00000 0.00000 0.01497 0.01532 -1.25963 D45 2.77264 -0.00001 0.00000 -0.01155 -0.01302 2.75962 D46 -0.77650 -0.00001 0.00000 -0.02065 -0.02180 -0.79830 D47 1.03036 -0.00001 0.00000 -0.01729 -0.01829 1.01207 D48 0.92973 -0.00001 0.00000 0.01505 0.01422 0.94395 D49 -1.50066 0.00001 0.00000 -0.00532 -0.00611 -1.50677 D50 1.23339 0.00001 0.00000 -0.01443 -0.01490 1.21849 D51 3.04025 0.00002 0.00000 -0.01107 -0.01139 3.02886 D52 2.93962 0.00002 0.00000 0.02128 0.02112 2.96074 D53 -0.57910 0.00002 0.00000 -0.01093 -0.01131 -0.59041 D54 2.97143 0.00001 0.00000 -0.01396 -0.01467 2.95676 D55 1.16468 -0.00001 0.00000 -0.02048 -0.02129 1.14339 D56 1.27212 -0.00002 0.00000 0.00992 0.00892 1.28104 D57 -2.78445 0.00003 0.00000 -0.00661 -0.00627 -2.79072 D58 0.76607 0.00003 0.00000 -0.00964 -0.00963 0.75645 D59 -1.04068 0.00000 0.00000 -0.01617 -0.01625 -1.05693 D60 -0.93323 -0.00001 0.00000 0.01423 0.01396 -0.91927 D61 1.48890 0.00002 0.00000 -0.00578 -0.00556 1.48334 D62 -1.24376 0.00001 0.00000 -0.00881 -0.00892 -1.25268 D63 -3.05051 -0.00001 0.00000 -0.01533 -0.01554 -3.06605 D64 -2.94306 -0.00003 0.00000 0.01506 0.01467 -2.92840 D65 -2.15740 -0.00002 0.00000 0.08686 0.08643 -2.07097 D66 -1.62671 -0.00003 0.00000 0.08952 0.08892 -1.53779 D67 2.28770 -0.00002 0.00000 0.02667 0.02682 2.31452 D68 -1.35439 -0.00002 0.00000 0.02267 0.02147 -1.33291 D69 0.61062 0.00001 0.00000 -0.01229 -0.01272 0.59791 D70 1.14131 0.00000 0.00000 -0.00963 -0.01023 1.13108 D71 -1.22747 0.00001 0.00000 -0.07247 -0.07232 -1.29979 D72 1.41363 0.00001 0.00000 -0.07648 -0.07767 1.33596 D73 0.00137 -0.00001 0.00000 0.00365 0.00377 0.00514 D74 -2.89256 0.00000 0.00000 0.01131 0.01221 -2.88035 D75 2.89613 -0.00001 0.00000 0.00910 0.00863 2.90476 D76 0.00220 0.00000 0.00000 0.01676 0.01708 0.01927 D77 -2.77997 -0.00003 0.00000 -0.00143 -0.00193 -2.78191 D78 -0.06440 0.00001 0.00000 0.00806 0.00845 -0.05594 D79 1.71612 0.00000 0.00000 0.02336 0.02353 1.73964 D80 1.30096 0.00000 0.00000 0.01394 0.01492 1.31587 D81 0.61029 -0.00002 0.00000 -0.00706 -0.00694 0.60336 D82 -2.95732 0.00001 0.00000 0.00242 0.00345 -2.95387 D83 -1.17680 0.00000 0.00000 0.01773 0.01852 -1.15828 D84 -1.59197 0.00001 0.00000 0.00830 0.00992 -1.58205 D85 -0.60931 0.00000 0.00000 -0.00741 -0.00759 -0.61689 D86 2.95671 -0.00001 0.00000 0.00240 0.00147 2.95818 D87 1.17786 -0.00001 0.00000 0.01132 0.01037 1.18823 D88 1.59044 -0.00002 0.00000 0.00215 0.00064 1.59108 D89 2.78167 0.00001 0.00000 0.00020 0.00083 2.78250 D90 0.06450 0.00000 0.00000 0.01001 0.00988 0.07439 D91 -1.71435 0.00001 0.00000 0.01893 0.01878 -1.69557 D92 -1.30176 0.00000 0.00000 0.00976 0.00905 -1.29271 D93 0.83371 0.00002 0.00000 -0.06341 -0.06415 0.76956 D94 -1.10670 0.00005 0.00000 -0.07216 -0.07256 -1.17926 D95 2.94221 -0.00004 0.00000 -0.07313 -0.07357 2.86864 D96 1.00180 -0.00002 0.00000 -0.08188 -0.08198 0.91982 D97 -0.84737 -0.00001 0.00000 -0.07218 -0.07241 -0.91978 D98 -0.41234 0.00002 0.00000 0.00856 0.00861 -0.40373 D99 1.09134 0.00002 0.00000 -0.07629 -0.07663 1.01471 D100 -2.95648 0.00000 0.00000 -0.06994 -0.07033 -3.02681 D101 -2.52145 0.00002 0.00000 0.01080 0.01069 -2.51076 D102 -1.01777 0.00003 0.00000 -0.07405 -0.07455 -1.09232 D103 0.00302 -0.00001 0.00000 0.02976 0.02886 0.03187 D104 -0.96566 -0.00002 0.00000 0.03749 0.03703 -0.92863 D105 -1.78921 -0.00001 0.00000 0.05044 0.05128 -1.73793 D106 -1.79387 -0.00003 0.00000 0.08959 0.09102 -1.70285 D107 2.67343 -0.00002 0.00000 0.01426 0.01444 2.68787 D108 1.80125 0.00000 0.00000 0.06377 0.06245 1.86370 D109 0.83258 -0.00001 0.00000 0.07150 0.07062 0.90320 D110 0.00903 -0.00001 0.00000 0.08445 0.08486 0.09389 D111 0.00437 -0.00003 0.00000 0.12360 0.12461 0.12898 D112 -1.81151 -0.00001 0.00000 0.04827 0.04803 -1.76349 D113 1.81398 0.00003 0.00000 0.11060 0.10864 1.92262 D114 0.84531 0.00002 0.00000 0.11834 0.11682 0.96212 D115 0.02176 0.00002 0.00000 0.13129 0.13106 0.15281 D116 0.01710 0.00000 0.00000 0.17043 0.17081 0.18790 D117 -1.79879 0.00002 0.00000 0.09510 0.09422 -1.70456 D118 -2.66831 0.00002 0.00000 0.03390 0.03267 -2.63563 D119 2.64621 0.00001 0.00000 0.04164 0.04084 2.68705 D120 1.82265 0.00001 0.00000 0.05459 0.05509 1.87774 D121 1.81800 -0.00001 0.00000 0.09373 0.09483 1.91283 D122 0.00211 0.00001 0.00000 0.01840 0.01825 0.02036 Item Value Threshold Converged? Maximum Force 0.000504 0.000450 NO RMS Force 0.000052 0.000300 YES Maximum Displacement 0.255616 0.001800 NO RMS Displacement 0.045477 0.001200 NO Predicted change in Energy=-1.270259D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.973751 -0.417080 2.677918 2 6 0 2.120739 1.767393 3.351719 3 8 0 1.638464 0.904782 2.367948 4 8 0 1.866436 2.930729 3.367629 5 8 0 1.590144 -1.332465 2.025555 6 6 0 4.695180 1.466551 1.988147 7 6 0 4.670586 -0.047249 1.630442 8 1 0 3.818496 1.970081 1.612549 9 1 0 5.546946 1.919685 1.492633 10 1 0 3.789763 -0.309444 1.065036 11 1 0 5.518385 -0.266639 0.990193 12 6 0 5.603842 -0.518939 3.898700 13 1 0 5.988920 -1.232711 4.601462 14 6 0 5.655593 0.840324 4.209375 15 1 0 6.083620 1.150581 5.143312 16 6 0 4.819776 -0.939259 2.856723 17 1 0 4.638655 -1.988803 2.721475 18 6 0 4.900553 1.718562 3.475961 19 1 0 4.793056 2.737033 3.800153 20 6 0 2.851335 -0.368338 3.871235 21 1 0 2.941629 -1.226000 4.492830 22 6 0 2.961018 0.943342 4.259090 23 1 0 3.170505 1.296854 5.239875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290749 0.000000 3 O 1.398505 1.394450 0.000000 4 O 3.419801 1.190913 2.270638 0.000000 5 O 1.187714 3.413116 2.263812 4.477983 0.000000 6 C 3.380832 2.928750 3.131030 3.471107 4.180567 7 C 2.916659 3.571755 3.262521 4.444033 3.361103 8 H 3.199474 2.438888 2.541266 2.795298 4.005364 9 H 4.430924 3.901062 4.131881 4.252526 5.149443 10 H 2.431229 3.511098 2.792851 4.415863 2.609117 11 H 3.928801 4.610649 4.280680 5.404821 4.199885 12 C 3.831220 4.202203 4.482679 5.113752 4.503362 13 H 4.526241 5.052258 5.337034 5.987609 5.098478 14 C 4.181194 3.753694 4.419540 4.408632 5.100780 15 H 5.042494 4.392572 5.246186 4.909849 6.006434 16 C 2.899051 3.854320 3.709466 4.894901 3.357971 17 H 3.094176 4.565755 4.183176 5.683706 3.195074 18 C 3.709987 2.783017 3.539937 3.269091 4.729825 19 H 4.376793 2.877946 3.919159 2.964743 5.474364 20 C 1.482071 2.316250 2.313388 3.479582 2.434477 21 H 2.210213 3.307022 3.279267 4.438526 2.815189 22 C 2.307715 1.486086 2.308041 2.437729 3.470918 23 H 3.306571 2.211007 3.278542 2.806324 4.443278 6 7 8 9 10 6 C 0.000000 7 C 1.555683 0.000000 8 H 1.078513 2.189976 0.000000 9 H 1.084606 2.157736 1.733337 0.000000 10 H 2.196833 1.079017 2.344532 2.870461 0.000000 11 H 2.162759 1.084810 2.877475 2.243496 1.730770 12 C 2.901389 2.497690 3.822194 3.426264 3.371117 13 H 3.973562 3.459810 4.888989 4.449467 4.265563 14 C 2.499682 2.899814 3.375615 2.925323 3.832774 15 H 3.461599 3.971362 4.274184 3.769217 4.901610 16 C 2.560835 1.523715 3.318854 3.250090 2.160495 17 H 3.532767 2.227332 4.192271 4.196585 2.506921 18 C 1.522917 2.564549 2.169426 2.095677 3.340542 19 H 2.215191 3.531978 2.514675 2.561456 4.215268 20 C 3.211325 2.904123 3.391941 4.261352 2.959540 21 H 4.074090 3.545703 4.390882 5.067957 3.648175 22 C 2.904866 3.288416 2.965407 3.910697 3.529628 23 H 3.595437 4.133384 3.745747 4.480760 4.515857 11 12 13 14 15 11 H 0.000000 12 C 2.920680 0.000000 13 H 3.767753 1.073139 0.000000 14 C 3.406953 1.395276 2.135957 0.000000 15 H 4.424522 2.136947 2.445945 1.073174 0.000000 16 C 2.103427 1.370090 2.120643 2.386457 3.345627 17 H 2.595594 2.116116 2.435004 3.354396 4.220065 18 C 3.240645 2.383220 3.340854 1.370869 2.121864 19 H 4.176604 3.356850 4.222683 2.123426 2.446725 20 C 3.927328 2.756762 3.335388 3.072306 3.791169 21 H 4.452921 2.817855 3.049235 3.422812 3.992915 22 C 4.323177 3.041820 3.744411 2.697001 3.251989 23 H 5.100671 3.319185 3.840538 2.728738 2.918383 16 17 18 19 20 16 C 0.000000 17 H 1.073610 0.000000 18 C 2.730200 3.792413 0.000000 19 H 3.795511 4.849837 1.074216 0.000000 20 C 2.286908 2.672521 2.951388 3.663150 0.000000 21 H 2.507289 2.568942 3.679925 4.428681 1.063069 22 C 2.994294 3.711630 2.230707 2.604672 1.372212 23 H 3.660562 4.392420 2.506451 2.603764 2.178970 21 22 23 21 H 0.000000 22 C 2.181984 0.000000 23 H 2.641071 1.063389 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.375998 1.193247 -0.226306 2 6 0 -1.502997 -1.093567 -0.182915 3 8 0 -1.970780 0.088167 0.390823 4 8 0 -1.944723 -2.163326 0.097743 5 8 0 -1.690508 2.307068 0.040437 6 6 0 0.859308 -0.669239 1.495489 7 6 0 1.038523 0.871607 1.377918 8 1 0 -0.134870 -0.921680 1.828765 9 1 0 1.541267 -1.034288 2.255778 10 1 0 0.141801 1.400462 1.661610 11 1 0 1.808948 1.185755 2.074029 12 6 0 2.357661 0.481056 -0.706741 13 1 0 2.955580 0.882767 -1.502197 14 6 0 2.224135 -0.902530 -0.585672 15 1 0 2.724902 -1.542701 -1.286469 16 6 0 1.512635 1.300215 -0.005275 17 1 0 1.493330 2.351209 -0.223624 18 6 0 1.233356 -1.406590 0.216552 19 1 0 1.003995 -2.455788 0.193805 20 6 0 -0.355157 0.664236 -1.161488 21 1 0 -0.032169 1.261098 -1.979749 22 6 0 -0.412961 -0.705992 -1.115685 23 1 0 -0.125731 -1.376762 -1.889224 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2038120 0.8990516 0.6853031 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 824.0580865969 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) = -605.603316546 A.U. after 15 cycles Convg = 0.4263D-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 0.002928036 0.004865728 0.003523021 2 6 0.000717441 -0.002431023 0.001253895 3 8 0.000002714 0.001050059 0.000651197 4 8 -0.000012263 -0.000148128 -0.000755445 5 8 -0.002468215 -0.005207760 -0.003440057 6 6 0.000882224 0.001086977 0.001199354 7 6 -0.000424566 -0.004271701 0.001419742 8 1 0.000082778 0.000467607 0.000495207 9 1 -0.000400778 0.000557101 -0.000048502 10 1 0.000022068 -0.000277933 -0.000065999 11 1 0.000229573 -0.000192258 0.000371937 12 6 0.000024029 -0.002085525 -0.000290583 13 1 0.000111620 -0.000026029 0.000087907 14 6 0.000054107 0.000612432 0.000741277 15 1 0.000174291 0.000100442 -0.000060355 16 6 0.000074053 0.003908979 -0.000159248 17 1 -0.000720332 0.000361249 -0.001673552 18 6 -0.000443474 0.000132480 -0.001321501 19 1 0.000136972 -0.000048938 -0.000292004 20 6 -0.000528807 -0.001030954 -0.001210446 21 1 0.000629613 -0.000082839 0.000205413 22 6 -0.000949933 0.002648372 -0.000798568 23 1 -0.000121149 0.000011664 0.000167310 ------------------------------------------------------------------- Cartesian Forces: Max 0.005207760 RMS 0.001537098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006700355 RMS 0.000592487 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 29 32 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04428 0.00050 0.00149 0.00396 0.00508 Eigenvalues --- 0.00916 0.01025 0.01107 0.01295 0.01499 Eigenvalues --- 0.01599 0.01758 0.01891 0.01973 0.02297 Eigenvalues --- 0.02430 0.02944 0.03176 0.03214 0.03353 Eigenvalues --- 0.03637 0.04081 0.04235 0.04355 0.04561 Eigenvalues --- 0.05881 0.06294 0.06465 0.06989 0.07305 Eigenvalues --- 0.07531 0.08800 0.09365 0.11036 0.13317 Eigenvalues --- 0.14036 0.14099 0.14964 0.17373 0.18004 Eigenvalues --- 0.19539 0.20360 0.21582 0.22929 0.24894 Eigenvalues --- 0.27288 0.29693 0.29952 0.30847 0.31531 Eigenvalues --- 0.31706 0.33104 0.39953 0.40181 0.40235 Eigenvalues --- 0.40493 0.40872 0.42688 0.47069 0.51242 Eigenvalues --- 0.57372 0.67300 0.76564 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R24 R29 1 -0.44994 -0.36971 -0.29927 -0.27471 -0.23928 R28 D107 D22 D77 D89 1 -0.17457 -0.13409 0.13249 0.12156 -0.11655 RFO step: Lambda0=2.305816989D-06 Lambda=-4.58186892D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02720349 RMS(Int)= 0.00073401 Iteration 2 RMS(Cart)= 0.00054137 RMS(Int)= 0.00038438 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00038438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64279 0.00003 0.00000 -0.00489 -0.00477 2.63802 R2 2.24445 0.00670 0.00000 0.00773 0.00773 2.25218 R3 2.80071 -0.00059 0.00000 -0.00217 -0.00221 2.79850 R4 2.63513 -0.00081 0.00000 0.00076 0.00085 2.63598 R5 2.25050 0.00019 0.00000 -0.00086 -0.00011 2.25039 R6 4.60883 0.00019 0.00000 -0.01721 -0.01694 4.59189 R7 2.80830 -0.00169 0.00000 -0.00837 -0.00820 2.80010 R8 5.28235 -0.00024 0.00000 -0.11550 -0.11515 5.16719 R9 2.93981 0.00194 0.00000 0.00584 0.00616 2.94598 R10 2.03809 0.00022 0.00000 -0.00008 0.00050 2.03859 R11 2.04961 -0.00006 0.00000 0.00012 0.00012 2.04973 R12 2.87790 -0.00095 0.00000 -0.00686 -0.00657 2.87133 R13 2.03905 0.00008 0.00000 0.00010 0.00010 2.03914 R14 2.04999 0.00000 0.00000 0.00009 0.00009 2.05009 R15 2.87940 -0.00304 0.00000 -0.01205 -0.01148 2.86792 R16 5.60381 -0.00057 0.00000 -0.00306 -0.00421 5.59960 R17 2.02794 0.00011 0.00000 -0.00001 -0.00001 2.02792 R18 2.63669 0.00117 0.00000 0.00398 0.00387 2.64056 R19 2.58909 -0.00022 0.00000 -0.00112 -0.00115 2.58794 R20 2.02801 0.00005 0.00000 -0.00002 -0.00002 2.02798 R21 2.59057 0.00067 0.00000 -0.00028 -0.00036 2.59021 R22 2.02883 0.00016 0.00000 0.00022 0.00065 2.02948 R23 4.32163 -0.00014 0.00000 -0.03366 -0.03404 4.28759 R24 4.73809 -0.00023 0.00000 -0.00833 -0.00828 4.72981 R25 5.05033 -0.00017 0.00000 -0.04801 -0.04791 5.00242 R26 2.02997 0.00000 0.00000 -0.00113 -0.00080 2.02918 R27 4.21542 -0.00003 0.00000 0.04291 0.04226 4.25769 R28 4.73651 0.00003 0.00000 0.01017 0.01009 4.74659 R29 4.92212 -0.00006 0.00000 0.04655 0.04629 4.96841 R30 2.00891 0.00024 0.00000 0.00044 0.00079 2.00970 R31 2.59310 0.00094 0.00000 0.00313 0.00280 2.59590 R32 2.00951 0.00008 0.00000 -0.00070 -0.00040 2.00911 A1 2.12857 0.00022 0.00000 0.00311 0.00317 2.13175 A2 1.86433 -0.00040 0.00000 -0.00144 -0.00160 1.86273 A3 2.29007 0.00018 0.00000 -0.00160 -0.00152 2.28855 A4 2.14106 -0.00075 0.00000 -0.00790 -0.00723 2.13383 A5 1.35828 0.00001 0.00000 0.05280 0.05271 1.41099 A6 1.85802 0.00050 0.00000 0.00317 0.00280 1.86082 A7 2.28399 0.00024 0.00000 0.00468 0.00437 2.28836 A8 1.92348 0.00015 0.00000 -0.00008 0.00012 1.92360 A9 1.94054 0.00014 0.00000 0.00625 0.00590 1.94644 A10 1.89010 0.00030 0.00000 0.00396 0.00422 1.89433 A11 1.96903 -0.00022 0.00000 -0.00352 -0.00350 1.96553 A12 1.85897 -0.00018 0.00000 -0.00512 -0.00479 1.85418 A13 1.95259 -0.00002 0.00000 -0.00502 -0.00500 1.94759 A14 1.84553 -0.00002 0.00000 0.00351 0.00325 1.84878 A15 1.94964 0.00008 0.00000 0.00059 0.00057 1.95021 A16 1.89668 0.00014 0.00000 -0.00217 -0.00196 1.89472 A17 1.96390 0.00009 0.00000 0.00059 0.00027 1.96417 A18 1.85414 0.00008 0.00000 0.00094 0.00089 1.85502 A19 1.93841 -0.00011 0.00000 0.00374 0.00375 1.94215 A20 1.85467 -0.00029 0.00000 -0.00408 -0.00389 1.85077 A21 1.85325 -0.00030 0.00000 0.00546 0.00443 1.85767 A22 2.10533 -0.00011 0.00000 0.03536 0.03450 2.13983 A23 0.87200 -0.00016 0.00000 0.00810 0.00816 0.88016 A24 1.33110 -0.00001 0.00000 0.00564 0.00563 1.33672 A25 2.08155 0.00014 0.00000 0.00225 0.00215 2.08370 A26 2.09363 0.00029 0.00000 0.00318 0.00319 2.09682 A27 2.08223 -0.00040 0.00000 -0.00592 -0.00588 2.07635 A28 2.08312 0.00018 0.00000 0.00067 0.00062 2.08374 A29 2.07665 -0.00019 0.00000 0.00035 0.00032 2.07697 A30 2.09445 0.00003 0.00000 0.00057 0.00056 2.09501 A31 2.08116 0.00077 0.00000 0.00608 0.00619 2.08736 A32 2.04249 -0.00149 0.00000 -0.01913 -0.01851 2.02397 A33 1.69773 0.00016 0.00000 0.01731 0.01710 1.71484 A34 2.11621 0.00022 0.00000 0.02361 0.02305 2.13926 A35 2.08548 0.00065 0.00000 0.01117 0.01052 2.09600 A36 1.64949 0.00015 0.00000 -0.00193 -0.00208 1.64741 A37 1.53828 -0.00020 0.00000 -0.02218 -0.02207 1.51622 A38 1.41419 0.00031 0.00000 0.00721 0.00753 1.42172 A39 2.08395 -0.00009 0.00000 0.00419 0.00428 2.08823 A40 2.02443 -0.00008 0.00000 -0.00161 -0.00126 2.02317 A41 1.73982 0.00006 0.00000 -0.01088 -0.01116 1.72865 A42 2.17318 0.00008 0.00000 -0.01429 -0.01492 2.15825 A43 2.09561 0.00016 0.00000 0.00012 -0.00028 2.09534 A44 1.63927 0.00000 0.00000 -0.00018 -0.00016 1.63911 A45 1.46648 -0.00001 0.00000 0.01415 0.01436 1.48083 A46 1.44855 0.00003 0.00000 -0.00710 -0.00710 1.44145 A47 1.71558 0.00019 0.00000 -0.01825 -0.01815 1.69743 A48 1.60047 -0.00030 0.00000 -0.03939 -0.03909 1.56138 A49 2.08812 0.00025 0.00000 0.00200 0.00183 2.08995 A50 1.88215 0.00004 0.00000 0.00177 0.00173 1.88388 A51 1.87048 0.00002 0.00000 0.00479 0.00432 1.87480 A52 1.27193 0.00028 0.00000 0.02535 0.02569 1.29762 A53 2.27541 0.00013 0.00000 0.01292 0.01170 2.28711 A54 2.21321 -0.00031 0.00000 -0.00423 -0.00393 2.20928 A55 1.65546 0.00019 0.00000 0.01441 0.01392 1.66939 A56 1.47893 0.00013 0.00000 0.03037 0.02990 1.50883 A57 1.88838 -0.00028 0.00000 -0.00266 -0.00245 1.88593 A58 2.08311 0.00005 0.00000 0.00604 0.00570 2.08882 A59 0.81611 -0.00008 0.00000 -0.00351 -0.00317 0.81294 A60 0.92845 -0.00013 0.00000 -0.00805 -0.00756 0.92089 A61 1.67280 -0.00027 0.00000 0.03246 0.03203 1.70483 A62 2.27980 -0.00006 0.00000 -0.03752 -0.03750 2.24230 A63 1.87807 -0.00023 0.00000 -0.00465 -0.00509 1.87298 A64 2.29787 -0.00024 0.00000 -0.00800 -0.00877 2.28910 A65 1.36435 0.00007 0.00000 -0.02407 -0.02392 1.34043 A66 2.20708 0.00026 0.00000 0.00129 0.00160 2.20868 D1 3.05366 -0.00009 0.00000 -0.00740 -0.00698 3.04669 D2 -0.10758 0.00007 0.00000 -0.00440 -0.00435 -0.11193 D3 -1.89558 -0.00009 0.00000 0.01626 0.01689 -1.87869 D4 -2.28886 0.00000 0.00000 0.01836 0.01918 -2.26969 D5 2.75139 -0.00011 0.00000 0.01251 0.01295 2.76434 D6 0.04385 0.00002 0.00000 0.01464 0.01481 0.05866 D7 1.22385 0.00010 0.00000 0.01972 0.01992 1.24377 D8 0.83056 0.00019 0.00000 0.02182 0.02221 0.85277 D9 -0.41237 0.00008 0.00000 0.01596 0.01598 -0.39638 D10 -3.11991 0.00020 0.00000 0.01810 0.01784 -3.10207 D11 -3.03037 -0.00018 0.00000 -0.00910 -0.00969 -3.04006 D12 1.72684 -0.00006 0.00000 0.01620 0.01538 1.74223 D13 0.12604 -0.00007 0.00000 -0.00610 -0.00640 0.11964 D14 -1.89247 -0.00036 0.00000 0.06619 0.06542 -1.82705 D15 1.82905 -0.00012 0.00000 0.01570 0.01546 1.84451 D16 2.21161 -0.00014 0.00000 0.01771 0.01740 2.22902 D17 -0.09657 0.00012 0.00000 0.01576 0.01613 -0.08044 D18 -2.79290 0.00001 0.00000 0.00643 0.00621 -2.78669 D19 -1.29604 0.00002 0.00000 0.01920 0.01929 -1.27675 D20 -0.91348 0.00000 0.00000 0.02120 0.02124 -0.89225 D21 3.06152 0.00026 0.00000 0.01926 0.01996 3.08148 D22 0.36519 0.00015 0.00000 0.00993 0.01004 0.37523 D23 0.01154 0.00000 0.00000 0.00343 0.00363 0.01517 D24 2.05149 0.00023 0.00000 0.00357 0.00383 2.05532 D25 -2.18270 0.00002 0.00000 -0.00251 -0.00207 -2.18477 D26 -2.02509 -0.00004 0.00000 0.00373 0.00353 -2.02155 D27 0.01487 0.00019 0.00000 0.00388 0.00374 0.01860 D28 2.06386 -0.00002 0.00000 -0.00221 -0.00216 2.06170 D29 2.22156 -0.00008 0.00000 -0.00106 -0.00111 2.22045 D30 -2.02167 0.00016 0.00000 -0.00091 -0.00091 -2.02258 D31 0.02732 -0.00006 0.00000 -0.00700 -0.00680 0.02052 D32 1.53882 -0.00034 0.00000 -0.05406 -0.05399 1.48483 D33 1.93212 -0.00043 0.00000 -0.05713 -0.05883 1.87329 D34 1.51503 -0.00026 0.00000 -0.01821 -0.01842 1.49661 D35 -2.68878 -0.00001 0.00000 -0.04898 -0.04860 -2.73738 D36 -2.29548 -0.00009 0.00000 -0.05205 -0.05344 -2.34892 D37 -2.71257 0.00007 0.00000 -0.01313 -0.01302 -2.72559 D38 -0.68020 -0.00015 0.00000 -0.05036 -0.05005 -0.73025 D39 -0.28691 -0.00024 0.00000 -0.05343 -0.05489 -0.34179 D40 -0.70399 -0.00007 0.00000 -0.01451 -0.01447 -0.71847 D41 0.55604 0.00000 0.00000 0.00229 0.00216 0.55820 D42 -3.00188 0.00001 0.00000 0.00897 0.00895 -2.99293 D43 -1.19151 -0.00001 0.00000 0.00792 0.00795 -1.18356 D44 -1.25963 0.00004 0.00000 -0.01073 -0.01061 -1.27024 D45 2.75962 0.00001 0.00000 0.00379 0.00324 2.76287 D46 -0.79830 0.00001 0.00000 0.01047 0.01003 -0.78827 D47 1.01207 0.00000 0.00000 0.00942 0.00903 1.02110 D48 0.94395 0.00005 0.00000 -0.00922 -0.00952 0.93443 D49 -1.50677 -0.00023 0.00000 -0.00280 -0.00309 -1.50987 D50 1.21849 -0.00023 0.00000 0.00388 0.00369 1.22218 D51 3.02886 -0.00024 0.00000 0.00282 0.00269 3.03155 D52 2.96074 -0.00020 0.00000 -0.01582 -0.01586 2.94488 D53 -0.59041 -0.00030 0.00000 0.00247 0.00232 -0.58809 D54 2.95676 -0.00024 0.00000 0.00488 0.00461 2.96137 D55 1.14339 0.00014 0.00000 0.01174 0.01150 1.15489 D56 1.28104 0.00022 0.00000 -0.00545 -0.00578 1.27526 D57 -2.79072 -0.00038 0.00000 -0.00174 -0.00164 -2.79236 D58 0.75645 -0.00033 0.00000 0.00067 0.00065 0.75710 D59 -1.05693 0.00006 0.00000 0.00753 0.00754 -1.04938 D60 -0.91927 0.00013 0.00000 -0.00966 -0.00974 -0.92901 D61 1.48334 -0.00026 0.00000 -0.00244 -0.00238 1.48096 D62 -1.25268 -0.00021 0.00000 -0.00003 -0.00008 -1.25276 D63 -3.06605 0.00018 0.00000 0.00684 0.00681 -3.05924 D64 -2.92840 0.00025 0.00000 -0.01035 -0.01047 -2.93887 D65 -2.07097 -0.00019 0.00000 -0.05240 -0.05250 -2.12347 D66 -1.53779 -0.00011 0.00000 -0.05471 -0.05488 -1.59268 D67 2.31452 -0.00014 0.00000 -0.01557 -0.01549 2.29903 D68 -1.33291 -0.00020 0.00000 -0.01531 -0.01567 -1.34858 D69 0.59791 -0.00011 0.00000 0.00671 0.00653 0.60444 D70 1.13108 -0.00003 0.00000 0.00440 0.00415 1.13523 D71 -1.29979 -0.00006 0.00000 0.04353 0.04354 -1.25625 D72 1.33596 -0.00012 0.00000 0.04380 0.04336 1.37932 D73 0.00514 0.00007 0.00000 -0.00112 -0.00107 0.00407 D74 -2.88035 -0.00006 0.00000 -0.00812 -0.00777 -2.88812 D75 2.90476 0.00022 0.00000 -0.00295 -0.00312 2.90164 D76 0.01927 0.00010 0.00000 -0.00995 -0.00982 0.00945 D77 -2.78191 0.00036 0.00000 0.00315 0.00296 -2.77894 D78 -0.05594 -0.00020 0.00000 -0.00642 -0.00624 -0.06218 D79 1.73964 -0.00006 0.00000 -0.01696 -0.01692 1.72272 D80 1.31587 -0.00005 0.00000 -0.01265 -0.01226 1.30361 D81 0.60336 0.00022 0.00000 0.00514 0.00519 0.60855 D82 -2.95387 -0.00033 0.00000 -0.00443 -0.00401 -2.95787 D83 -1.15828 -0.00019 0.00000 -0.01498 -0.01469 -1.17298 D84 -1.58205 -0.00018 0.00000 -0.01066 -0.01003 -1.59208 D85 -0.61689 0.00010 0.00000 0.00666 0.00659 -0.61030 D86 2.95818 0.00015 0.00000 0.00006 -0.00030 2.95788 D87 1.18823 0.00014 0.00000 -0.00528 -0.00566 1.18257 D88 1.59108 0.00016 0.00000 -0.00022 -0.00079 1.59029 D89 2.78250 -0.00005 0.00000 -0.00040 -0.00016 2.78234 D90 0.07439 0.00000 0.00000 -0.00700 -0.00705 0.06733 D91 -1.69557 0.00000 0.00000 -0.01234 -0.01241 -1.70798 D92 -1.29271 0.00001 0.00000 -0.00729 -0.00754 -1.30025 D93 0.76956 -0.00032 0.00000 0.03775 0.03743 0.80699 D94 -1.17926 -0.00045 0.00000 0.04162 0.04144 -1.13782 D95 2.86864 0.00052 0.00000 0.04645 0.04626 2.91490 D96 0.91982 0.00040 0.00000 0.05032 0.05028 0.97010 D97 -0.91978 -0.00003 0.00000 0.04354 0.04346 -0.87632 D98 -0.40373 -0.00012 0.00000 -0.00500 -0.00498 -0.40871 D99 1.01471 -0.00031 0.00000 0.04507 0.04490 1.05961 D100 -3.02681 0.00005 0.00000 0.04124 0.04108 -2.98573 D101 -2.51076 -0.00004 0.00000 -0.00730 -0.00736 -2.51812 D102 -1.09232 -0.00023 0.00000 0.04277 0.04252 -1.04980 D103 0.03187 -0.00010 0.00000 -0.01836 -0.01869 0.01318 D104 -0.92863 -0.00024 0.00000 -0.02356 -0.02372 -0.95235 D105 -1.73793 -0.00011 0.00000 -0.03165 -0.03133 -1.76926 D106 -1.70285 0.00009 0.00000 -0.05516 -0.05453 -1.75737 D107 2.68787 -0.00006 0.00000 -0.00676 -0.00667 2.68120 D108 1.86370 0.00013 0.00000 -0.03621 -0.03664 1.82706 D109 0.90320 -0.00001 0.00000 -0.04141 -0.04167 0.86153 D110 0.09389 0.00012 0.00000 -0.04949 -0.04928 0.04462 D111 0.12898 0.00033 0.00000 -0.07301 -0.07248 0.05650 D112 -1.76349 0.00017 0.00000 -0.02461 -0.02462 -1.78811 D113 1.92262 -0.00042 0.00000 -0.06576 -0.06659 1.85604 D114 0.96212 -0.00056 0.00000 -0.07095 -0.07162 0.89051 D115 0.15281 -0.00042 0.00000 -0.07904 -0.07922 0.07359 D116 0.18790 -0.00022 0.00000 -0.10256 -0.10242 0.08548 D117 -1.70456 -0.00038 0.00000 -0.05416 -0.05457 -1.75913 D118 -2.63563 -0.00015 0.00000 -0.01821 -0.01868 -2.65431 D119 2.68705 -0.00030 0.00000 -0.02340 -0.02370 2.66335 D120 1.87774 -0.00016 0.00000 -0.03149 -0.03131 1.84643 D121 1.91283 0.00004 0.00000 -0.05501 -0.05451 1.85832 D122 0.02036 -0.00012 0.00000 -0.00661 -0.00666 0.01371 Item Value Threshold Converged? Maximum Force 0.006700 0.000450 NO RMS Force 0.000592 0.000300 NO Maximum Displacement 0.150391 0.001800 NO RMS Displacement 0.027112 0.001200 NO Predicted change in Energy=-2.605949D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.977383 -0.456352 2.701769 2 6 0 2.114725 1.744434 3.316469 3 8 0 1.636187 0.852551 2.356627 4 8 0 1.857927 2.906923 3.288045 5 8 0 1.592813 -1.396993 2.079119 6 6 0 4.713678 1.490924 2.000062 7 6 0 4.656751 -0.022941 1.632260 8 1 0 3.847175 2.019757 1.635000 9 1 0 5.570618 1.934219 1.504427 10 1 0 3.769643 -0.263838 1.067109 11 1 0 5.499281 -0.253929 0.989058 12 6 0 5.592846 -0.530399 3.890116 13 1 0 5.969594 -1.257905 4.583230 14 6 0 5.663212 0.826849 4.214844 15 1 0 6.096424 1.122592 5.151083 16 6 0 4.797240 -0.922299 2.846612 17 1 0 4.594918 -1.964671 2.685665 18 6 0 4.925375 1.723520 3.486595 19 1 0 4.831487 2.739680 3.820716 20 6 0 2.859223 -0.368196 3.888218 21 1 0 2.966862 -1.209847 4.529343 22 6 0 2.950397 0.953772 4.250322 23 1 0 3.153631 1.331142 5.223272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289144 0.000000 3 O 1.395982 1.394902 0.000000 4 O 3.416081 1.190854 2.266529 0.000000 5 O 1.191802 3.416429 2.267011 4.478335 0.000000 6 C 3.430974 2.924338 3.163164 3.437916 4.252777 7 C 2.917312 3.524496 3.227228 4.377116 3.387539 8 H 3.281042 2.429923 2.602227 2.734361 4.117471 9 H 4.478816 3.906752 4.168453 4.232201 5.220170 10 H 2.433386 3.439699 2.731449 4.317516 2.654580 11 H 3.921494 4.567879 4.244766 5.341890 4.213706 12 C 3.806472 4.195386 4.463103 5.111487 4.475596 13 H 4.485547 5.047647 5.309444 5.994089 5.044415 14 C 4.185850 3.773699 4.435151 4.434621 5.106363 15 H 5.045661 4.427914 5.270258 4.961814 6.005645 16 C 2.861761 3.811577 3.658201 4.847408 3.329074 17 H 3.021055 4.506299 4.098670 5.620179 3.114930 18 C 3.749460 2.815872 3.585272 3.293798 4.777506 19 H 4.428608 2.936933 3.989330 3.025519 5.534820 20 C 1.480904 2.311791 2.309072 3.476953 2.436198 21 H 2.210622 3.305295 3.277938 4.440535 2.815428 22 C 2.309377 1.481747 2.307266 2.436035 3.476097 23 H 3.307065 2.210437 3.278619 2.811946 4.445737 6 7 8 9 10 6 C 0.000000 7 C 1.558944 0.000000 8 H 1.078778 2.197279 0.000000 9 H 1.084671 2.163785 1.730497 0.000000 10 H 2.200180 1.079068 2.354425 2.875102 0.000000 11 H 2.164212 1.084860 2.883807 2.249152 1.731427 12 C 2.903616 2.496337 3.825730 3.430211 3.371127 13 H 3.975694 3.457877 4.892831 4.452849 4.265098 14 C 2.499574 2.899111 3.372924 2.929369 3.831897 15 H 3.460720 3.970770 4.269293 3.772706 4.900504 16 C 2.558764 1.517640 3.320590 3.249502 2.157813 17 H 3.524953 2.209933 4.187921 4.189111 2.488702 18 C 1.519440 2.561414 2.163025 2.095167 3.337547 19 H 2.210893 3.528731 2.502901 2.561304 4.210817 20 C 3.234264 2.905108 3.428609 4.281966 2.966212 21 H 4.091796 3.557747 4.425214 5.080828 3.677833 22 C 2.908842 3.274120 2.963181 3.920047 3.505222 23 H 3.584461 4.121684 3.718991 4.476085 4.494121 11 12 13 14 15 11 H 0.000000 12 C 2.915703 0.000000 13 H 3.761281 1.073132 0.000000 14 C 3.405972 1.397326 2.139107 0.000000 15 H 4.424233 2.139160 2.450573 1.073163 0.000000 16 C 2.095253 1.369480 2.122001 2.383587 3.343657 17 H 2.573516 2.122192 2.447448 3.357413 4.226582 18 C 3.236876 2.385057 3.343934 1.370681 2.122024 19 H 4.174438 3.358259 4.225802 2.122741 2.446409 20 C 3.922766 2.738432 3.308932 3.065480 3.781103 21 H 4.456516 2.786764 3.003599 3.393721 3.952339 22 C 4.311750 3.052057 3.757378 2.716014 3.276790 23 H 5.093436 3.345506 3.878462 2.751225 2.951056 16 17 18 19 20 16 C 0.000000 17 H 1.073954 0.000000 18 C 2.725134 3.788594 0.000000 19 H 3.789478 4.845124 1.073794 0.000000 20 C 2.268895 2.647169 2.967416 3.681477 0.000000 21 H 2.502909 2.572833 3.678007 4.424674 1.063487 22 C 2.983433 3.697284 2.253071 2.629169 1.373692 23 H 3.664419 4.402175 2.511789 2.601219 2.181008 21 22 23 21 H 0.000000 22 C 2.181598 0.000000 23 H 2.640653 1.063177 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409168 1.166484 -0.213195 2 6 0 -1.468818 -1.121820 -0.196261 3 8 0 -1.969614 0.039917 0.391381 4 8 0 -1.877876 -2.204050 0.085846 5 8 0 -1.758882 2.272628 0.059820 6 6 0 0.903062 -0.729877 1.468765 7 6 0 0.989446 0.825635 1.411976 8 1 0 -0.071882 -1.060613 1.791036 9 1 0 1.606057 -1.087324 2.213440 10 1 0 0.064543 1.288762 1.719315 11 1 0 1.744170 1.155554 2.117998 12 6 0 2.325353 0.600640 -0.684790 13 1 0 2.898313 1.070842 -1.460830 14 6 0 2.266042 -0.794169 -0.625518 15 1 0 2.797365 -1.375347 -1.354632 16 6 0 1.435206 1.334283 0.053372 17 1 0 1.349422 2.393242 -0.103553 18 6 0 1.311828 -1.385942 0.160642 19 1 0 1.138160 -2.443342 0.091516 20 6 0 -0.372240 0.676097 -1.149880 21 1 0 -0.055781 1.292656 -1.956548 22 6 0 -0.400693 -0.697175 -1.131333 23 1 0 -0.099518 -1.347335 -1.916783 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2025450 0.8997233 0.6859063 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 824.1134568792 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) = -605.603560661 A.U. after 13 cycles Convg = 0.9546D-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 -0.000367092 -0.000769536 -0.000621007 2 6 0.000097090 -0.000449653 -0.000110711 3 8 -0.000010023 -0.000130315 -0.000183340 4 8 -0.000006703 0.000505705 0.000076646 5 8 0.000340751 0.000811155 0.000530039 6 6 0.000003573 -0.000056934 -0.000024644 7 6 0.000019256 0.000334691 -0.000087575 8 1 -0.000113998 0.000057910 0.000168193 9 1 0.000027920 -0.000050468 -0.000043886 10 1 -0.000049644 -0.000028848 -0.000029459 11 1 0.000012729 0.000015645 -0.000012835 12 6 0.000131854 -0.000048025 0.000000591 13 1 -0.000032457 0.000009572 0.000011352 14 6 0.000042526 0.000168156 0.000008959 15 1 -0.000010048 0.000018243 0.000000246 16 6 -0.000487436 -0.000301424 -0.000113004 17 1 0.000063594 -0.000025084 0.000128249 18 6 0.000148396 -0.000182182 0.000146050 19 1 -0.000032129 0.000153609 0.000102005 20 6 0.000149381 0.000131257 0.000699839 21 1 0.000167585 0.000081067 -0.000139216 22 6 -0.000064525 -0.000311229 -0.000626136 23 1 -0.000030600 0.000066689 0.000119644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000811155 RMS 0.000255490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001027081 RMS 0.000090526 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 26 27 28 29 30 31 32 33 34 36 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.04409 0.00002 0.00217 0.00405 0.00486 Eigenvalues --- 0.00900 0.01104 0.01109 0.01277 0.01502 Eigenvalues --- 0.01608 0.01764 0.01885 0.01973 0.02274 Eigenvalues --- 0.02434 0.02955 0.03174 0.03212 0.03352 Eigenvalues --- 0.03641 0.04083 0.04235 0.04375 0.04567 Eigenvalues --- 0.05866 0.06290 0.06464 0.06990 0.07318 Eigenvalues --- 0.07563 0.08804 0.09353 0.11068 0.13380 Eigenvalues --- 0.14022 0.14154 0.14992 0.17363 0.18056 Eigenvalues --- 0.19546 0.20393 0.21592 0.22972 0.24924 Eigenvalues --- 0.27382 0.29748 0.29937 0.30864 0.31515 Eigenvalues --- 0.31728 0.33062 0.39953 0.40181 0.40235 Eigenvalues --- 0.40493 0.40873 0.42716 0.47086 0.51196 Eigenvalues --- 0.57370 0.67447 0.76881 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R24 R29 1 -0.45237 -0.36813 -0.30027 -0.27468 -0.23807 R28 D107 D22 D77 D89 1 -0.17346 -0.13381 0.13208 0.12111 -0.11604 RFO step: Lambda0=3.984275583D-10 Lambda=-1.94088091D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.755 Iteration 1 RMS(Cart)= 0.05133509 RMS(Int)= 0.00242113 Iteration 2 RMS(Cart)= 0.00190733 RMS(Int)= 0.00120772 Iteration 3 RMS(Cart)= 0.00000323 RMS(Int)= 0.00120771 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00120771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63802 -0.00005 0.00000 -0.00007 0.00015 2.63817 R2 2.25218 -0.00103 0.00000 -0.00903 -0.00903 2.24315 R3 2.79850 0.00014 0.00000 0.00771 0.00752 2.80602 R4 2.63598 0.00012 0.00000 0.00221 0.00249 2.63847 R5 2.25039 0.00042 0.00000 -0.00038 0.00243 2.25282 R6 4.59189 -0.00013 0.00000 -0.01117 -0.01027 4.58162 R7 2.80010 0.00005 0.00000 -0.00152 -0.00047 2.79963 R8 5.16719 0.00001 0.00000 -0.19473 -0.19404 4.97315 R9 2.94598 -0.00006 0.00000 -0.00260 -0.00203 2.94394 R10 2.03859 0.00001 0.00000 0.00019 0.00154 2.04013 R11 2.04973 0.00002 0.00000 0.00054 0.00054 2.05027 R12 2.87133 0.00007 0.00000 -0.00179 -0.00118 2.87015 R13 2.03914 0.00006 0.00000 -0.00012 -0.00012 2.03903 R14 2.05009 0.00001 0.00000 -0.00036 -0.00036 2.04972 R15 2.86792 0.00023 0.00000 0.00797 0.00951 2.87744 R16 5.59960 -0.00004 0.00000 0.02661 0.02288 5.62248 R17 2.02792 -0.00001 0.00000 0.00018 0.00018 2.02810 R18 2.64056 0.00008 0.00000 0.00217 0.00227 2.64283 R19 2.58794 0.00013 0.00000 0.00270 0.00287 2.59081 R20 2.02798 0.00000 0.00000 -0.00011 -0.00011 2.02787 R21 2.59021 -0.00009 0.00000 -0.00636 -0.00642 2.58379 R22 2.02948 -0.00001 0.00000 -0.00178 -0.00087 2.02861 R23 4.28759 -0.00008 0.00000 -0.03932 -0.04029 4.24730 R24 4.72981 -0.00009 0.00000 0.00860 0.00941 4.73922 R25 5.00242 -0.00003 0.00000 -0.04822 -0.04801 4.95442 R26 2.02918 0.00010 0.00000 0.00090 0.00210 2.03128 R27 4.25769 0.00001 0.00000 0.04242 0.04028 4.29797 R28 4.74659 0.00002 0.00000 -0.01448 -0.01459 4.73200 R29 4.96841 0.00008 0.00000 0.03917 0.03845 5.00686 R30 2.00970 -0.00008 0.00000 -0.00231 -0.00172 2.00798 R31 2.59590 -0.00023 0.00000 -0.00546 -0.00646 2.58945 R32 2.00911 0.00013 0.00000 0.00246 0.00342 2.01254 A1 2.13175 -0.00003 0.00000 0.00319 0.00337 2.13511 A2 1.86273 0.00005 0.00000 -0.00310 -0.00351 1.85922 A3 2.28855 -0.00003 0.00000 -0.00015 0.00006 2.28862 A4 2.13383 0.00006 0.00000 -0.00068 0.00193 2.13576 A5 1.41099 0.00002 0.00000 0.10068 0.10042 1.51142 A6 1.86082 0.00005 0.00000 0.00261 0.00118 1.86200 A7 2.28836 -0.00011 0.00000 -0.00193 -0.00312 2.28524 A8 1.92360 -0.00012 0.00000 -0.00096 -0.00015 1.92345 A9 1.94644 -0.00004 0.00000 0.00622 0.00575 1.95219 A10 1.89433 0.00000 0.00000 -0.00239 -0.00175 1.89257 A11 1.96553 0.00004 0.00000 0.00077 0.00056 1.96609 A12 1.85418 0.00000 0.00000 0.00215 0.00322 1.85740 A13 1.94759 0.00000 0.00000 -0.00686 -0.00742 1.94017 A14 1.84878 0.00000 0.00000 -0.00006 -0.00039 1.84838 A15 1.95021 0.00002 0.00000 -0.00456 -0.00444 1.94577 A16 1.89472 0.00000 0.00000 0.00031 0.00097 1.89569 A17 1.96417 -0.00004 0.00000 0.00248 0.00126 1.96542 A18 1.85502 -0.00001 0.00000 -0.00135 -0.00157 1.85345 A19 1.94215 0.00000 0.00000 0.00492 0.00489 1.94704 A20 1.85077 0.00002 0.00000 -0.00201 -0.00119 1.84958 A21 1.85767 0.00001 0.00000 -0.01672 -0.02042 1.83725 A22 2.13983 0.00004 0.00000 0.03929 0.03463 2.17445 A23 0.88016 0.00007 0.00000 0.01045 0.01057 0.89073 A24 1.33672 0.00000 0.00000 -0.01126 -0.01132 1.32540 A25 2.08370 -0.00001 0.00000 -0.00311 -0.00325 2.08045 A26 2.09682 -0.00001 0.00000 -0.00383 -0.00371 2.09311 A27 2.07635 0.00002 0.00000 0.00440 0.00423 2.08058 A28 2.08374 0.00003 0.00000 -0.00053 -0.00052 2.08322 A29 2.07697 -0.00003 0.00000 -0.00140 -0.00174 2.07523 A30 2.09501 0.00000 0.00000 0.00319 0.00333 2.09834 A31 2.08736 -0.00006 0.00000 -0.00546 -0.00512 2.08224 A32 2.02397 0.00017 0.00000 0.01041 0.01118 2.03515 A33 1.71484 0.00000 0.00000 0.01318 0.01241 1.72724 A34 2.13926 0.00000 0.00000 0.02000 0.01787 2.15713 A35 2.09600 -0.00012 0.00000 -0.00669 -0.00760 2.08840 A36 1.64741 -0.00002 0.00000 -0.00255 -0.00274 1.64467 A37 1.51622 -0.00001 0.00000 -0.02842 -0.02769 1.48853 A38 1.42172 -0.00001 0.00000 0.01270 0.01273 1.43445 A39 2.08823 0.00005 0.00000 -0.00420 -0.00389 2.08435 A40 2.02317 -0.00003 0.00000 0.00230 0.00300 2.02617 A41 1.72865 -0.00004 0.00000 -0.01507 -0.01589 1.71277 A42 2.15825 -0.00002 0.00000 -0.01887 -0.02101 2.13725 A43 2.09534 -0.00001 0.00000 0.00389 0.00317 2.09850 A44 1.63911 0.00003 0.00000 0.00993 0.00961 1.64872 A45 1.48083 0.00001 0.00000 0.03840 0.03902 1.51985 A46 1.44145 0.00000 0.00000 -0.02484 -0.02462 1.41683 A47 1.69743 -0.00009 0.00000 -0.04006 -0.04001 1.65742 A48 1.56138 -0.00004 0.00000 -0.06017 -0.05971 1.50167 A49 2.08995 -0.00001 0.00000 -0.00150 -0.00190 2.08805 A50 1.88388 0.00001 0.00000 0.00175 0.00164 1.88552 A51 1.87480 0.00004 0.00000 0.00182 -0.00019 1.87461 A52 1.29762 -0.00003 0.00000 0.03851 0.03903 1.33665 A53 2.28711 0.00003 0.00000 0.00802 0.00497 2.29207 A54 2.20928 0.00002 0.00000 0.00327 0.00401 2.21329 A55 1.66939 0.00001 0.00000 0.01756 0.01600 1.68539 A56 1.50883 0.00001 0.00000 0.04449 0.04314 1.55197 A57 1.88593 0.00001 0.00000 -0.00006 0.00065 1.88658 A58 2.08882 0.00003 0.00000 0.00450 0.00316 2.09198 A59 0.81294 0.00002 0.00000 -0.00760 -0.00675 0.80619 A60 0.92089 0.00001 0.00000 -0.01341 -0.01219 0.90870 A61 1.70483 0.00008 0.00000 0.07107 0.06959 1.77442 A62 2.24230 -0.00002 0.00000 -0.07442 -0.07433 2.16796 A63 1.87298 0.00004 0.00000 0.00446 0.00309 1.87607 A64 2.28910 0.00006 0.00000 0.00208 -0.00059 2.28851 A65 1.34043 -0.00003 0.00000 -0.04936 -0.04859 1.29184 A66 2.20868 -0.00005 0.00000 0.00153 0.00271 2.21139 D1 3.04669 -0.00001 0.00000 -0.00703 -0.00578 3.04091 D2 -0.11193 -0.00001 0.00000 -0.00998 -0.00982 -0.12175 D3 -1.87869 -0.00001 0.00000 0.03874 0.04109 -1.83760 D4 -2.26969 -0.00003 0.00000 0.04233 0.04430 -2.22539 D5 2.76434 0.00004 0.00000 0.03344 0.03465 2.79900 D6 0.05866 -0.00001 0.00000 0.02532 0.02579 0.08445 D7 1.24377 -0.00002 0.00000 0.03546 0.03659 1.28036 D8 0.85277 -0.00003 0.00000 0.03905 0.03980 0.89257 D9 -0.39638 0.00003 0.00000 0.03016 0.03015 -0.36623 D10 -3.10207 -0.00001 0.00000 0.02204 0.02129 -3.08078 D11 -3.04006 0.00002 0.00000 -0.00713 -0.00874 -3.04880 D12 1.74223 0.00006 0.00000 0.03867 0.03595 1.77818 D13 0.11964 0.00003 0.00000 -0.00734 -0.00804 0.11160 D14 -1.82705 0.00003 0.00000 0.12966 0.12555 -1.70150 D15 1.84451 0.00000 0.00000 0.03516 0.03439 1.87890 D16 2.22902 0.00002 0.00000 0.04295 0.04179 2.27081 D17 -0.08044 -0.00005 0.00000 0.02363 0.02468 -0.05575 D18 -2.78669 -0.00002 0.00000 0.01122 0.01052 -2.77617 D19 -1.27675 0.00002 0.00000 0.03490 0.03508 -1.24167 D20 -0.89225 0.00003 0.00000 0.04270 0.04248 -0.84976 D21 3.08148 -0.00003 0.00000 0.02338 0.02538 3.10686 D22 0.37523 0.00000 0.00000 0.01097 0.01122 0.38645 D23 0.01517 -0.00001 0.00000 -0.04301 -0.04209 -0.02693 D24 2.05532 -0.00001 0.00000 -0.04711 -0.04598 2.00935 D25 -2.18477 0.00000 0.00000 -0.04793 -0.04609 -2.23086 D26 -2.02155 0.00001 0.00000 -0.04775 -0.04826 -2.06982 D27 0.01860 0.00001 0.00000 -0.05184 -0.05215 -0.03354 D28 2.06170 0.00002 0.00000 -0.05266 -0.05226 2.00944 D29 2.22045 -0.00001 0.00000 -0.04660 -0.04699 2.17346 D30 -2.02258 -0.00001 0.00000 -0.05069 -0.05087 -2.07345 D31 0.02052 -0.00001 0.00000 -0.05152 -0.05098 -0.03046 D32 1.48483 -0.00005 0.00000 -0.10051 -0.09967 1.38516 D33 1.87329 0.00006 0.00000 -0.11999 -0.12536 1.74793 D34 1.49661 -0.00001 0.00000 -0.03133 -0.03207 1.46454 D35 -2.73738 -0.00007 0.00000 -0.09872 -0.09669 -2.83406 D36 -2.34892 0.00004 0.00000 -0.11821 -0.12238 -2.47129 D37 -2.72559 -0.00003 0.00000 -0.02954 -0.02909 -2.75468 D38 -0.73025 -0.00006 0.00000 -0.10104 -0.09907 -0.82933 D39 -0.34179 0.00004 0.00000 -0.12052 -0.12476 -0.46656 D40 -0.71847 -0.00002 0.00000 -0.03186 -0.03148 -0.74994 D41 0.55820 0.00006 0.00000 0.04073 0.04030 0.59850 D42 -2.99293 0.00006 0.00000 0.04676 0.04693 -2.94600 D43 -1.18356 0.00004 0.00000 0.03922 0.03952 -1.14404 D44 -1.27024 0.00002 0.00000 0.00399 0.00432 -1.26592 D45 2.76287 0.00003 0.00000 0.04417 0.04248 2.80535 D46 -0.78827 0.00003 0.00000 0.05021 0.04912 -0.73915 D47 1.02110 0.00002 0.00000 0.04266 0.04170 1.06281 D48 0.93443 0.00000 0.00000 0.00744 0.00650 0.94093 D49 -1.50987 0.00004 0.00000 0.04324 0.04237 -1.46750 D50 1.22218 0.00004 0.00000 0.04928 0.04901 1.27119 D51 3.03155 0.00002 0.00000 0.04173 0.04159 3.07315 D52 2.94488 0.00000 0.00000 0.00651 0.00639 2.95127 D53 -0.58809 0.00001 0.00000 0.03443 0.03406 -0.55402 D54 2.96137 0.00005 0.00000 0.04036 0.03969 3.00106 D55 1.15489 -0.00002 0.00000 0.03802 0.03698 1.19187 D56 1.27526 -0.00005 0.00000 0.00512 0.00422 1.27948 D57 -2.79236 0.00001 0.00000 0.03464 0.03509 -2.75727 D58 0.75710 0.00005 0.00000 0.04057 0.04072 0.79782 D59 -1.04938 -0.00002 0.00000 0.03823 0.03801 -1.01137 D60 -0.92901 -0.00005 0.00000 0.00533 0.00525 -0.92377 D61 1.48096 0.00001 0.00000 0.03491 0.03519 1.51615 D62 -1.25276 0.00005 0.00000 0.04084 0.04081 -1.21195 D63 -3.05924 -0.00003 0.00000 0.03850 0.03811 -3.02114 D64 -2.93887 -0.00006 0.00000 0.00560 0.00534 -2.93353 D65 -2.12347 0.00005 0.00000 -0.08853 -0.08876 -2.21223 D66 -1.59268 0.00006 0.00000 -0.08620 -0.08658 -1.67925 D67 2.29903 0.00007 0.00000 -0.02845 -0.02806 2.27097 D68 -1.34858 0.00007 0.00000 -0.01878 -0.02030 -1.36888 D69 0.60444 0.00002 0.00000 0.02470 0.02437 0.62881 D70 1.13523 0.00003 0.00000 0.02703 0.02655 1.16178 D71 -1.25625 0.00003 0.00000 0.08478 0.08507 -1.17118 D72 1.37932 0.00004 0.00000 0.09445 0.09283 1.47215 D73 0.00407 -0.00001 0.00000 -0.01018 -0.01014 -0.00608 D74 -2.88812 0.00002 0.00000 -0.01626 -0.01540 -2.90352 D75 2.90164 -0.00005 0.00000 -0.02228 -0.02279 2.87885 D76 0.00945 -0.00003 0.00000 -0.02836 -0.02805 -0.01860 D77 -2.77894 -0.00003 0.00000 -0.00329 -0.00390 -2.78285 D78 -0.06218 0.00000 0.00000 -0.00545 -0.00527 -0.06745 D79 1.72272 -0.00001 0.00000 -0.01606 -0.01570 1.70702 D80 1.30361 0.00000 0.00000 -0.00657 -0.00560 1.29801 D81 0.60855 0.00002 0.00000 0.00880 0.00876 0.61731 D82 -2.95787 0.00004 0.00000 0.00664 0.00739 -2.95049 D83 -1.17298 0.00004 0.00000 -0.00397 -0.00304 -1.17602 D84 -1.59208 0.00005 0.00000 0.00552 0.00707 -1.58502 D85 -0.61030 -0.00003 0.00000 0.00160 0.00162 -0.60868 D86 2.95788 -0.00002 0.00000 -0.00420 -0.00516 2.95272 D87 1.18257 -0.00005 0.00000 -0.01088 -0.01196 1.17061 D88 1.59029 -0.00003 0.00000 0.00240 0.00060 1.59090 D89 2.78234 0.00000 0.00000 -0.00397 -0.00312 2.77923 D90 0.06733 0.00000 0.00000 -0.00978 -0.00990 0.05744 D91 -1.70798 -0.00003 0.00000 -0.01645 -0.01669 -1.72467 D92 -1.30025 -0.00001 0.00000 -0.00318 -0.00413 -1.30438 D93 0.80699 0.00007 0.00000 0.06984 0.06907 0.87606 D94 -1.13782 0.00008 0.00000 0.08298 0.08245 -1.05536 D95 2.91490 0.00001 0.00000 0.06601 0.06541 2.98031 D96 0.97010 0.00002 0.00000 0.07915 0.07879 1.04889 D97 -0.87632 0.00006 0.00000 0.07355 0.07313 -0.80319 D98 -0.40871 0.00000 0.00000 -0.01360 -0.01340 -0.42211 D99 1.05961 0.00008 0.00000 0.08101 0.08060 1.14021 D100 -2.98573 0.00001 0.00000 0.07825 0.07779 -2.90794 D101 -2.51812 -0.00005 0.00000 -0.00889 -0.00874 -2.52685 D102 -1.04980 0.00003 0.00000 0.08571 0.08526 -0.96454 D103 0.01318 0.00004 0.00000 -0.02969 -0.03059 -0.01741 D104 -0.95235 0.00005 0.00000 -0.03824 -0.03859 -0.99093 D105 -1.76926 0.00001 0.00000 -0.05114 -0.05008 -1.81934 D106 -1.75737 -0.00001 0.00000 -0.09399 -0.09277 -1.85014 D107 2.68120 0.00003 0.00000 -0.01528 -0.01511 2.66609 D108 1.82706 -0.00005 0.00000 -0.07334 -0.07495 1.75211 D109 0.86153 -0.00004 0.00000 -0.08188 -0.08295 0.77858 D110 0.04462 -0.00008 0.00000 -0.09479 -0.09444 -0.04982 D111 0.05650 -0.00010 0.00000 -0.13763 -0.13713 -0.08062 D112 -1.78811 -0.00005 0.00000 -0.05893 -0.05947 -1.84758 D113 1.85604 0.00000 0.00000 -0.11036 -0.11196 1.74408 D114 0.89051 0.00001 0.00000 -0.11891 -0.11995 0.77056 D115 0.07359 -0.00003 0.00000 -0.13181 -0.13144 -0.05785 D116 0.08548 -0.00005 0.00000 -0.17466 -0.17413 -0.08865 D117 -1.75913 0.00000 0.00000 -0.09595 -0.09647 -1.85560 D118 -2.65431 0.00000 0.00000 -0.03695 -0.03831 -2.69262 D119 2.66335 0.00001 0.00000 -0.04549 -0.04630 2.61704 D120 1.84643 -0.00004 0.00000 -0.05840 -0.05779 1.78864 D121 1.85832 -0.00005 0.00000 -0.10124 -0.10048 1.75784 D122 0.01371 -0.00001 0.00000 -0.02254 -0.02282 -0.00912 Item Value Threshold Converged? Maximum Force 0.001027 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.281497 0.001800 NO RMS Displacement 0.051193 0.001200 NO Predicted change in Energy=-1.350436D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.987167 -0.530278 2.741034 2 6 0 2.116555 1.701897 3.236525 3 8 0 1.647769 0.757260 2.321469 4 8 0 1.866944 2.863532 3.139084 5 8 0 1.608431 -1.502777 2.175499 6 6 0 4.748392 1.531568 2.025537 7 6 0 4.612340 0.029880 1.633906 8 1 0 3.916109 2.117639 1.665888 9 1 0 5.635467 1.932163 1.546208 10 1 0 3.695697 -0.156804 1.096160 11 1 0 5.418759 -0.225276 0.954873 12 6 0 5.582319 -0.540948 3.864365 13 1 0 5.957704 -1.289025 4.536138 14 6 0 5.673932 0.807301 4.224513 15 1 0 6.112296 1.071309 5.167747 16 6 0 4.759846 -0.902405 2.828738 17 1 0 4.545594 -1.940352 2.657990 18 6 0 4.955349 1.730600 3.516966 19 1 0 4.869800 2.740328 3.875507 20 6 0 2.870622 -0.369966 3.923692 21 1 0 3.002056 -1.182746 4.595395 22 6 0 2.935012 0.964712 4.227245 23 1 0 3.119229 1.391379 5.185483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290165 0.000000 3 O 1.396058 1.396218 0.000000 4 O 3.419187 1.192139 2.270002 0.000000 5 O 1.187024 3.413781 2.265088 4.478837 0.000000 6 C 3.519589 2.902080 3.209515 3.364053 4.369106 7 C 2.903626 3.404845 3.128978 4.222835 3.415527 8 H 3.447930 2.424487 2.725029 2.631680 4.323482 9 H 4.560846 3.910618 4.228848 4.196006 5.330275 10 H 2.400868 3.244937 2.555563 4.079252 2.708006 11 H 3.880621 4.452470 4.129568 5.189114 4.200064 12 C 3.766577 4.175651 4.421148 5.091221 4.423705 13 H 4.423038 5.038753 5.259998 5.994148 4.953229 14 C 4.193097 3.798863 4.453545 4.460874 5.105215 15 H 5.046851 4.482545 5.303953 5.034933 5.988678 16 C 2.798914 3.733051 3.563261 4.758937 3.273924 17 H 2.922457 4.415984 3.973380 5.521225 3.008520 18 C 3.811003 2.852757 3.649203 3.311279 4.843152 19 H 4.504827 3.011145 4.090119 3.094292 5.615202 20 C 1.484882 2.309423 2.309356 3.475413 2.435686 21 H 2.212322 3.309351 3.281532 4.447661 2.810784 22 C 2.311326 1.481500 2.309115 2.435238 3.472460 23 H 3.309027 2.213643 3.281749 2.814819 4.440569 6 7 8 9 10 6 C 0.000000 7 C 1.557868 0.000000 8 H 1.079593 2.201022 0.000000 9 H 1.084959 2.161749 1.733469 0.000000 10 H 2.196021 1.079007 2.355050 2.886006 0.000000 11 H 2.163843 1.084667 2.872761 2.247484 1.730201 12 C 2.893449 2.498330 3.831141 3.390126 3.371924 13 H 3.965009 3.460126 4.900184 4.406764 4.269901 14 C 2.493328 2.905616 3.369494 2.905187 3.824854 15 H 3.456234 3.977747 4.263925 3.752863 4.891424 16 C 2.563101 1.522674 3.344365 3.232084 2.165678 17 H 3.534877 2.221491 4.224667 4.173758 2.518469 18 C 1.518817 2.560472 2.157848 2.094534 3.318029 19 H 2.213194 3.526696 2.485897 2.581668 4.182901 20 C 3.277933 2.904579 3.518367 4.312377 2.953155 21 H 4.125695 3.582442 4.506667 5.092646 3.711918 22 C 2.908124 3.226879 2.975289 3.926369 3.411764 23 H 3.557961 4.086167 3.681036 4.457379 4.410414 11 12 13 14 15 11 H 0.000000 12 C 2.931133 0.000000 13 H 3.774584 1.073225 0.000000 14 C 3.438295 1.398526 2.138275 0.000000 15 H 4.462110 2.139872 2.448265 1.073104 0.000000 16 C 2.098580 1.370998 2.121216 2.388899 3.345987 17 H 2.569924 2.118601 2.438386 3.358086 4.221793 18 C 3.256459 2.381955 3.340893 1.367285 2.120913 19 H 4.198365 3.357764 4.225595 2.122505 2.449348 20 C 3.915077 2.717729 3.278694 3.055323 3.759441 21 H 4.473321 2.757547 2.958152 3.352128 3.883547 22 C 4.277089 3.067071 3.783042 2.743441 3.315273 23 H 5.079319 3.397949 3.957670 2.791258 3.010185 16 17 18 19 20 16 C 0.000000 17 H 1.073496 0.000000 18 C 2.728479 3.792312 0.000000 19 H 3.791743 4.847290 1.074905 0.000000 20 C 2.247573 2.621764 2.987288 3.697697 0.000000 21 H 2.507886 2.590370 3.669598 4.404226 1.062577 22 C 2.961751 3.673681 2.274388 2.649516 1.370276 23 H 3.675231 4.418504 2.504069 2.569086 2.180885 21 22 23 21 H 0.000000 22 C 2.179817 0.000000 23 H 2.643492 1.064989 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.473541 1.113695 -0.196840 2 6 0 -1.391904 -1.174928 -0.216808 3 8 0 -1.959089 -0.054533 0.393471 4 8 0 -1.724164 -2.286933 0.055669 5 8 0 -1.888169 2.188781 0.088287 6 6 0 0.986618 -0.824748 1.408638 7 6 0 0.873154 0.727808 1.469040 8 1 0 0.069822 -1.306804 1.712986 9 1 0 1.748112 -1.140827 2.113873 10 1 0 -0.111936 1.040287 1.779219 11 1 0 1.559111 1.095971 2.224303 12 6 0 2.258521 0.814361 -0.608199 13 1 0 2.792099 1.402654 -1.330014 14 6 0 2.331927 -0.580573 -0.676357 15 1 0 2.915117 -1.039499 -1.451489 16 6 0 1.287446 1.396230 0.165157 17 1 0 1.108818 2.451957 0.088173 18 6 0 1.444395 -1.325283 0.049701 19 1 0 1.363842 -2.384325 -0.115715 20 6 0 -0.404235 0.697710 -1.139398 21 1 0 -0.106367 1.355017 -1.919329 22 6 0 -0.366863 -0.671890 -1.160780 23 1 0 -0.040346 -1.287233 -1.966349 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2023364 0.9056248 0.6892757 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 825.0774936045 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) = -605.603433449 A.U. after 15 cycles Convg = 0.9779D-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 0.002884417 0.006201292 0.004553567 2 6 0.000064106 0.000708243 0.001006332 3 8 -0.000458972 0.000642635 0.000394771 4 8 -0.000215793 -0.001773711 -0.000476125 5 8 -0.002509791 -0.005965227 -0.003332061 6 6 0.000226176 0.000636116 0.000404178 7 6 -0.000896559 -0.002195319 0.000159755 8 1 0.000491780 -0.000347647 -0.000215153 9 1 -0.000251897 0.000266517 -0.000074138 10 1 0.000550381 0.000038337 -0.000007252 11 1 0.000081667 0.000147592 0.000249149 12 6 -0.000442982 -0.000561827 0.000773954 13 1 0.000033699 -0.000098991 0.000009345 14 6 0.000381777 -0.001078941 0.000197550 15 1 0.000010174 -0.000073025 0.000026554 16 6 0.002552383 0.002127371 0.000365145 17 1 -0.000444306 0.000003731 -0.001341237 18 6 -0.000581814 0.001458648 -0.001001329 19 1 0.000251216 -0.000710558 -0.000328480 20 6 -0.001459521 -0.001011691 -0.002683586 21 1 -0.000048997 -0.000279692 0.000640426 22 6 0.000000560 0.002382323 0.001982056 23 1 -0.000217702 -0.000516175 -0.001303420 ------------------------------------------------------------------- Cartesian Forces: Max 0.006201292 RMS 0.001595647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007275442 RMS 0.000581811 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 26 27 30 33 34 35 36 37 38 39 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.04376 -0.00096 0.00062 0.00402 0.00504 Eigenvalues --- 0.00898 0.01101 0.01135 0.01283 0.01511 Eigenvalues --- 0.01638 0.01767 0.01907 0.01981 0.02270 Eigenvalues --- 0.02447 0.02969 0.03172 0.03211 0.03350 Eigenvalues --- 0.03674 0.04086 0.04229 0.04390 0.04578 Eigenvalues --- 0.05890 0.06264 0.06473 0.07061 0.07318 Eigenvalues --- 0.07667 0.08790 0.09351 0.11217 0.13429 Eigenvalues --- 0.13974 0.14211 0.14993 0.17313 0.18075 Eigenvalues --- 0.19575 0.20391 0.21607 0.22999 0.24823 Eigenvalues --- 0.27434 0.29726 0.29933 0.30834 0.31481 Eigenvalues --- 0.31729 0.32969 0.39953 0.40187 0.40235 Eigenvalues --- 0.40493 0.40875 0.42752 0.47162 0.51126 Eigenvalues --- 0.57311 0.67754 0.77323 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R24 R29 1 -0.45241 -0.36811 -0.29888 -0.27304 -0.23635 R28 D107 D22 D77 D89 1 -0.17073 -0.13569 0.13386 0.12095 -0.11593 RFO step: Lambda0=1.132170766D-06 Lambda=-1.05628419D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.673 Iteration 1 RMS(Cart)= 0.02504398 RMS(Int)= 0.00059420 Iteration 2 RMS(Cart)= 0.00053703 RMS(Int)= 0.00032827 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00032827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63817 0.00013 0.00000 -0.01118 -0.01129 2.62687 R2 2.24315 0.00728 0.00000 0.02164 0.02164 2.26478 R3 2.80602 -0.00115 0.00000 -0.01009 -0.01006 2.79596 R4 2.63847 -0.00051 0.00000 0.00588 0.00578 2.64424 R5 2.25282 -0.00137 0.00000 0.00110 0.00031 2.25312 R6 4.58162 0.00060 0.00000 -0.13066 -0.13043 4.45119 R7 2.79963 -0.00070 0.00000 -0.00144 -0.00191 2.79771 R8 4.97315 0.00014 0.00000 -0.13582 -0.13539 4.83777 R9 2.94394 0.00053 0.00000 0.00186 0.00221 2.94615 R10 2.04013 -0.00001 0.00000 0.00168 0.00259 2.04272 R11 2.05027 -0.00007 0.00000 -0.00015 -0.00015 2.05013 R12 2.87015 -0.00040 0.00000 -0.00468 -0.00430 2.86585 R13 2.03903 -0.00047 0.00000 -0.00041 -0.00041 2.03862 R14 2.04972 -0.00013 0.00000 -0.00015 -0.00015 2.04958 R15 2.87744 -0.00112 0.00000 -0.00247 -0.00213 2.87530 R16 5.62248 -0.00010 0.00000 -0.12714 -0.12779 5.49469 R17 2.02810 0.00009 0.00000 -0.00017 -0.00017 2.02793 R18 2.64283 -0.00007 0.00000 0.00128 0.00097 2.64380 R19 2.59081 -0.00015 0.00000 -0.00375 -0.00390 2.58691 R20 2.02787 0.00001 0.00000 0.00017 0.00017 2.02804 R21 2.58379 0.00136 0.00000 0.00580 0.00565 2.58945 R22 2.02861 0.00021 0.00000 0.00389 0.00409 2.03270 R23 4.24730 0.00051 0.00000 -0.05560 -0.05592 4.19138 R24 4.73922 0.00034 0.00000 -0.03116 -0.03124 4.70798 R25 4.95442 0.00039 0.00000 -0.07097 -0.07090 4.88352 R26 2.03128 -0.00045 0.00000 -0.00061 -0.00065 2.03063 R27 4.29797 0.00012 0.00000 0.04602 0.04583 4.34380 R28 4.73200 -0.00029 0.00000 0.00725 0.00733 4.73934 R29 5.00686 -0.00028 0.00000 0.06244 0.06265 5.06951 R30 2.00798 0.00040 0.00000 0.00641 0.00661 2.01459 R31 2.58945 0.00108 0.00000 0.00307 0.00316 2.59260 R32 2.01254 -0.00127 0.00000 -0.00730 -0.00706 2.00548 A1 2.13511 -0.00005 0.00000 0.00305 0.00307 2.13818 A2 1.85922 0.00008 0.00000 0.00322 0.00317 1.86239 A3 2.28862 -0.00003 0.00000 -0.00623 -0.00621 2.28241 A4 2.13576 -0.00058 0.00000 -0.00290 -0.00326 2.13250 A5 1.51142 0.00003 0.00000 0.01818 0.01859 1.53001 A6 1.86200 0.00007 0.00000 -0.00467 -0.00443 1.85757 A7 2.28524 0.00051 0.00000 0.00757 0.00770 2.29293 A8 1.92345 0.00011 0.00000 0.00223 0.00210 1.92555 A9 1.95219 0.00015 0.00000 0.00229 0.00270 1.95489 A10 1.89257 -0.00002 0.00000 0.00266 0.00301 1.89558 A11 1.96609 -0.00013 0.00000 -0.00793 -0.00920 1.95689 A12 1.85740 -0.00001 0.00000 -0.00315 -0.00370 1.85370 A13 1.94017 -0.00005 0.00000 -0.00524 -0.00463 1.93555 A14 1.84838 0.00006 0.00000 0.01249 0.01294 1.86132 A15 1.94577 -0.00003 0.00000 0.00067 0.00074 1.94651 A16 1.89569 -0.00008 0.00000 -0.00524 -0.00482 1.89087 A17 1.96542 0.00010 0.00000 0.00595 0.00513 1.97055 A18 1.85345 0.00002 0.00000 0.00283 0.00271 1.85615 A19 1.94704 0.00003 0.00000 0.00198 0.00234 1.94939 A20 1.84958 -0.00004 0.00000 -0.00708 -0.00695 1.84263 A21 1.83725 0.00002 0.00000 0.05770 0.05773 1.89498 A22 2.17445 -0.00009 0.00000 0.06730 0.06755 2.24201 A23 0.89073 -0.00028 0.00000 0.02516 0.02570 0.91643 A24 1.32540 0.00012 0.00000 0.04519 0.04495 1.37035 A25 2.08045 0.00028 0.00000 0.00740 0.00744 2.08789 A26 2.09311 0.00016 0.00000 0.00804 0.00809 2.10120 A27 2.08058 -0.00038 0.00000 -0.01334 -0.01346 2.06713 A28 2.08322 -0.00008 0.00000 -0.00212 -0.00206 2.08116 A29 2.07523 0.00010 0.00000 0.00834 0.00823 2.08347 A30 2.09834 -0.00001 0.00000 -0.00464 -0.00461 2.09373 A31 2.08224 0.00066 0.00000 0.00107 0.00087 2.08311 A32 2.03515 -0.00123 0.00000 -0.02073 -0.01995 2.01520 A33 1.72724 -0.00004 0.00000 0.02515 0.02494 1.75218 A34 2.15713 0.00001 0.00000 0.03167 0.03139 2.18852 A35 2.08840 0.00061 0.00000 0.01478 0.01418 2.10258 A36 1.64467 0.00008 0.00000 0.00037 0.00044 1.64510 A37 1.48853 -0.00015 0.00000 -0.01376 -0.01367 1.47486 A38 1.43445 0.00024 0.00000 -0.00018 0.00009 1.43454 A39 2.08435 -0.00012 0.00000 0.01518 0.01504 2.09939 A40 2.02617 0.00011 0.00000 0.00403 0.00455 2.03072 A41 1.71277 0.00014 0.00000 -0.02850 -0.02874 1.68402 A42 2.13725 -0.00012 0.00000 -0.03388 -0.03431 2.10294 A43 2.09850 0.00006 0.00000 -0.01033 -0.01093 2.08757 A44 1.64872 -0.00016 0.00000 -0.00550 -0.00535 1.64337 A45 1.51985 -0.00003 0.00000 0.00271 0.00297 1.52282 A46 1.41683 0.00007 0.00000 0.00446 0.00458 1.42141 A47 1.65742 0.00059 0.00000 0.00247 0.00258 1.66000 A48 1.50167 0.00018 0.00000 -0.01802 -0.01792 1.48375 A49 2.08805 0.00017 0.00000 -0.00263 -0.00298 2.08507 A50 1.88552 -0.00012 0.00000 -0.00031 -0.00033 1.88519 A51 1.87461 -0.00013 0.00000 0.01009 0.00986 1.88448 A52 1.33665 0.00021 0.00000 0.01836 0.01851 1.35515 A53 2.29207 -0.00012 0.00000 0.01776 0.01717 2.30924 A54 2.21329 -0.00014 0.00000 -0.00740 -0.00726 2.20603 A55 1.68539 0.00010 0.00000 0.01409 0.01405 1.69944 A56 1.55197 0.00010 0.00000 0.02598 0.02609 1.57806 A57 1.88658 -0.00013 0.00000 -0.00002 -0.00019 1.88639 A58 2.09198 -0.00014 0.00000 0.00316 0.00301 2.09499 A59 0.80619 -0.00009 0.00000 0.01592 0.01577 0.82196 A60 0.90870 -0.00006 0.00000 0.01446 0.01461 0.92331 A61 1.77442 -0.00033 0.00000 0.00260 0.00269 1.77711 A62 2.16796 0.00002 0.00000 -0.01344 -0.01380 2.15417 A63 1.87607 -0.00020 0.00000 -0.01332 -0.01349 1.86258 A64 2.28851 -0.00026 0.00000 -0.02055 -0.02093 2.26758 A65 1.29184 0.00009 0.00000 -0.02063 -0.02067 1.27116 A66 2.21139 0.00028 0.00000 0.00571 0.00588 2.21728 D1 3.04091 0.00000 0.00000 -0.00070 -0.00050 3.04041 D2 -0.12175 0.00005 0.00000 0.00069 0.00074 -0.12101 D3 -1.83760 0.00004 0.00000 -0.00243 -0.00222 -1.83982 D4 -2.22539 0.00018 0.00000 -0.00290 -0.00238 -2.22777 D5 2.79900 -0.00014 0.00000 -0.01404 -0.01387 2.78512 D6 0.08445 0.00009 0.00000 0.00926 0.00927 0.09372 D7 1.28036 0.00009 0.00000 -0.00070 -0.00067 1.27969 D8 0.89257 0.00024 0.00000 -0.00117 -0.00083 0.89174 D9 -0.36623 -0.00008 0.00000 -0.01231 -0.01232 -0.37855 D10 -3.08078 0.00015 0.00000 0.01100 0.01082 -3.06996 D11 -3.04880 -0.00012 0.00000 -0.00956 -0.00974 -3.05854 D12 1.77818 -0.00030 0.00000 -0.01033 -0.01081 1.76737 D13 0.11160 -0.00020 0.00000 -0.00996 -0.01002 0.10158 D14 -1.70150 -0.00030 0.00000 0.00878 0.00930 -1.69220 D15 1.87890 0.00006 0.00000 0.00700 0.00678 1.88568 D16 2.27081 -0.00001 0.00000 0.00467 0.00446 2.27526 D17 -0.05575 0.00026 0.00000 0.01586 0.01588 -0.03987 D18 -2.77617 0.00018 0.00000 -0.00428 -0.00443 -2.78060 D19 -1.24167 -0.00002 0.00000 0.00672 0.00665 -1.23502 D20 -0.84976 -0.00009 0.00000 0.00440 0.00433 -0.84544 D21 3.10686 0.00019 0.00000 0.01558 0.01575 3.12261 D22 0.38645 0.00010 0.00000 -0.00455 -0.00456 0.38189 D23 -0.02693 0.00014 0.00000 0.09652 0.09623 0.06930 D24 2.00935 0.00009 0.00000 0.09716 0.09701 2.10636 D25 -2.23086 0.00005 0.00000 0.08859 0.08837 -2.14249 D26 -2.06982 0.00008 0.00000 0.09740 0.09732 -1.97250 D27 -0.03354 0.00003 0.00000 0.09804 0.09810 0.06456 D28 2.00944 -0.00001 0.00000 0.08947 0.08946 2.09890 D29 2.17346 0.00010 0.00000 0.08497 0.08489 2.25835 D30 -2.07345 0.00005 0.00000 0.08561 0.08567 -1.98778 D31 -0.03046 0.00000 0.00000 0.07703 0.07702 0.04656 D32 1.38516 0.00012 0.00000 -0.01326 -0.01411 1.37105 D33 1.74793 -0.00027 0.00000 0.00897 0.00975 1.75768 D34 1.46454 -0.00001 0.00000 -0.00932 -0.00963 1.45492 D35 -2.83406 0.00017 0.00000 -0.01072 -0.01126 -2.84532 D36 -2.47129 -0.00023 0.00000 0.01151 0.01260 -2.45869 D37 -2.75468 0.00004 0.00000 -0.00678 -0.00678 -2.76146 D38 -0.82933 0.00022 0.00000 -0.00034 -0.00035 -0.82968 D39 -0.46656 -0.00018 0.00000 0.02189 0.02351 -0.44305 D40 -0.74994 0.00009 0.00000 0.00360 0.00413 -0.74581 D41 0.59850 -0.00035 0.00000 -0.06618 -0.06627 0.53223 D42 -2.94600 -0.00022 0.00000 -0.04580 -0.04564 -2.99164 D43 -1.14404 -0.00022 0.00000 -0.04638 -0.04603 -1.19007 D44 -1.26592 -0.00012 0.00000 -0.05622 -0.05584 -1.32176 D45 2.80535 -0.00029 0.00000 -0.07358 -0.07351 2.73184 D46 -0.73915 -0.00016 0.00000 -0.05321 -0.05288 -0.79203 D47 1.06281 -0.00016 0.00000 -0.05379 -0.05326 1.00954 D48 0.94093 -0.00006 0.00000 -0.06362 -0.06308 0.87785 D49 -1.46750 -0.00029 0.00000 -0.07290 -0.07294 -1.54044 D50 1.27119 -0.00016 0.00000 -0.05252 -0.05231 1.21888 D51 3.07315 -0.00016 0.00000 -0.05310 -0.05270 3.02045 D52 2.95127 -0.00006 0.00000 -0.06294 -0.06251 2.88876 D53 -0.55402 -0.00010 0.00000 -0.05653 -0.05673 -0.61075 D54 3.00106 -0.00035 0.00000 -0.04762 -0.04791 2.95315 D55 1.19187 0.00015 0.00000 -0.04078 -0.04093 1.15094 D56 1.27948 0.00024 0.00000 -0.05112 -0.05148 1.22800 D57 -2.75727 -0.00016 0.00000 -0.06377 -0.06374 -2.82101 D58 0.79782 -0.00041 0.00000 -0.05486 -0.05492 0.74289 D59 -1.01137 0.00009 0.00000 -0.04802 -0.04795 -1.05932 D60 -0.92377 0.00018 0.00000 -0.05836 -0.05850 -0.98226 D61 1.51615 -0.00017 0.00000 -0.06408 -0.06415 1.45200 D62 -1.21195 -0.00042 0.00000 -0.05517 -0.05533 -1.26728 D63 -3.02114 0.00008 0.00000 -0.04833 -0.04836 -3.06949 D64 -2.93353 0.00017 0.00000 -0.05867 -0.05890 -2.99244 D65 -2.21223 -0.00031 0.00000 -0.02264 -0.02297 -2.23520 D66 -1.67925 -0.00038 0.00000 -0.03819 -0.03832 -1.71757 D67 2.27097 -0.00035 0.00000 -0.00156 -0.00199 2.26898 D68 -1.36888 -0.00033 0.00000 -0.00764 -0.00801 -1.37689 D69 0.62881 -0.00011 0.00000 -0.02141 -0.02110 0.60771 D70 1.16178 -0.00018 0.00000 -0.03696 -0.03644 1.12534 D71 -1.17118 -0.00015 0.00000 -0.00034 -0.00011 -1.17130 D72 1.47215 -0.00014 0.00000 -0.00642 -0.00614 1.46602 D73 -0.00608 0.00001 0.00000 0.01037 0.01040 0.00433 D74 -2.90352 -0.00004 0.00000 0.00382 0.00384 -2.89968 D75 2.87885 0.00027 0.00000 0.02067 0.02073 2.89958 D76 -0.01860 0.00022 0.00000 0.01412 0.01417 -0.00443 D77 -2.78285 0.00010 0.00000 0.01346 0.01330 -2.76955 D78 -0.06745 -0.00008 0.00000 -0.00430 -0.00428 -0.07173 D79 1.70702 -0.00004 0.00000 -0.01626 -0.01624 1.69078 D80 1.29801 -0.00001 0.00000 -0.01574 -0.01558 1.28243 D81 0.61731 -0.00018 0.00000 0.00321 0.00302 0.62032 D82 -2.95049 -0.00036 0.00000 -0.01455 -0.01456 -2.96504 D83 -1.17602 -0.00032 0.00000 -0.02651 -0.02652 -1.20254 D84 -1.58502 -0.00029 0.00000 -0.02599 -0.02587 -1.61088 D85 -0.60868 0.00019 0.00000 0.01439 0.01475 -0.59393 D86 2.95272 0.00004 0.00000 -0.01052 -0.01042 2.94230 D87 1.17061 0.00023 0.00000 -0.01907 -0.01921 1.15140 D88 1.59090 -0.00001 0.00000 -0.01919 -0.01939 1.57150 D89 2.77923 0.00015 0.00000 0.00740 0.00776 2.78698 D90 0.05744 0.00000 0.00000 -0.01750 -0.01741 0.04003 D91 -1.72467 0.00019 0.00000 -0.02606 -0.02620 -1.75087 D92 -1.30438 -0.00005 0.00000 -0.02618 -0.02638 -1.33077 D93 0.87606 -0.00036 0.00000 0.02733 0.02737 0.90342 D94 -1.05536 -0.00043 0.00000 0.02462 0.02464 -1.03073 D95 2.98031 0.00033 0.00000 0.03302 0.03305 3.01336 D96 1.04889 0.00026 0.00000 0.03031 0.03032 1.07921 D97 -0.80319 -0.00017 0.00000 0.02843 0.02868 -0.77451 D98 -0.42211 -0.00001 0.00000 0.00887 0.00905 -0.41306 D99 1.14021 -0.00032 0.00000 0.03052 0.03039 1.17060 D100 -2.90794 -0.00003 0.00000 0.01903 0.01908 -2.88886 D101 -2.52685 0.00013 0.00000 -0.00053 -0.00055 -2.52740 D102 -0.96454 -0.00018 0.00000 0.02112 0.02079 -0.94375 D103 -0.01741 -0.00023 0.00000 -0.01487 -0.01493 -0.03234 D104 -0.99093 -0.00037 0.00000 -0.00784 -0.00804 -0.99897 D105 -1.81934 -0.00021 0.00000 -0.02526 -0.02511 -1.84445 D106 -1.85014 -0.00009 0.00000 -0.04065 -0.04011 -1.89025 D107 2.66609 -0.00028 0.00000 0.00609 0.00616 2.67225 D108 1.75211 0.00033 0.00000 -0.00823 -0.00824 1.74387 D109 0.77858 0.00019 0.00000 -0.00120 -0.00135 0.77724 D110 -0.04982 0.00036 0.00000 -0.01862 -0.01842 -0.06824 D111 -0.08062 0.00047 0.00000 -0.03401 -0.03342 -0.11404 D112 -1.84758 0.00028 0.00000 0.01273 0.01285 -1.83473 D113 1.74408 -0.00015 0.00000 -0.03190 -0.03238 1.71170 D114 0.77056 -0.00029 0.00000 -0.02487 -0.02549 0.74506 D115 -0.05785 -0.00012 0.00000 -0.04229 -0.04257 -0.10042 D116 -0.08865 -0.00001 0.00000 -0.05768 -0.05756 -0.14622 D117 -1.85560 -0.00020 0.00000 -0.01094 -0.01130 -1.86690 D118 -2.69262 -0.00008 0.00000 0.00888 0.00873 -2.68389 D119 2.61704 -0.00022 0.00000 0.01591 0.01562 2.63266 D120 1.78864 -0.00005 0.00000 -0.00151 -0.00146 1.78718 D121 1.75784 0.00006 0.00000 -0.01690 -0.01645 1.74138 D122 -0.00912 -0.00013 0.00000 0.02984 0.02982 0.02070 Item Value Threshold Converged? Maximum Force 0.007275 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.105215 0.001800 NO RMS Displacement 0.025059 0.001200 NO Predicted change in Energy=-4.109319D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.988871 -0.539460 2.754103 2 6 0 2.109220 1.698089 3.223648 3 8 0 1.637242 0.735076 2.324865 4 8 0 1.854963 2.856834 3.104300 5 8 0 1.608650 -1.532832 2.201854 6 6 0 4.734393 1.545360 2.030363 7 6 0 4.631329 0.040457 1.636363 8 1 0 3.868110 2.107799 1.711472 9 1 0 5.584381 1.980587 1.515518 10 1 0 3.744256 -0.156660 1.054957 11 1 0 5.474437 -0.204044 0.999399 12 6 0 5.564403 -0.560100 3.872392 13 1 0 5.923106 -1.315740 4.544671 14 6 0 5.685051 0.789455 4.220901 15 1 0 6.139906 1.050460 5.157238 16 6 0 4.738723 -0.893580 2.832667 17 1 0 4.493921 -1.922970 2.639098 18 6 0 4.983761 1.731303 3.514662 19 1 0 4.924603 2.737989 3.885827 20 6 0 2.880483 -0.364135 3.921741 21 1 0 3.011824 -1.170185 4.606976 22 6 0 2.931127 0.974104 4.219719 23 1 0 3.124631 1.411186 5.167229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289450 0.000000 3 O 1.390082 1.399274 0.000000 4 O 3.416926 1.192301 2.270854 0.000000 5 O 1.198472 3.425418 2.271422 4.488234 0.000000 6 C 3.522522 2.887696 3.214909 3.341320 4.390324 7 C 2.927154 3.410022 3.149776 4.218415 3.454216 8 H 3.409780 2.355468 2.690240 2.560035 4.312752 9 H 4.562063 3.882558 4.217375 4.147360 5.349917 10 H 2.472854 3.288868 2.616748 4.104921 2.787478 11 H 3.916715 4.459829 4.166878 5.186538 4.260972 12 C 3.746388 4.178346 4.415305 5.101505 4.402827 13 H 4.391691 5.037260 5.244236 6.002901 4.914311 14 C 4.192763 3.821871 4.470198 4.493376 5.107506 15 H 5.053118 4.517147 5.328770 5.083137 5.994996 16 C 2.773672 3.712667 3.539713 4.738719 3.256366 17 H 2.864019 4.374993 3.914661 5.479694 2.944177 18 C 3.834603 2.889424 3.688804 3.350312 4.875389 19 H 4.543236 3.073475 4.153914 3.169794 5.663146 20 C 1.479557 2.309750 2.303025 3.477721 2.437504 21 H 2.208480 3.309877 3.275290 4.451207 2.808028 22 C 2.307976 1.480487 2.306890 2.438639 3.479290 23 H 3.304263 2.211534 3.278489 2.820928 4.445098 6 7 8 9 10 6 C 0.000000 7 C 1.559035 0.000000 8 H 1.080961 2.205006 0.000000 9 H 1.084882 2.164952 1.732100 0.000000 10 H 2.197421 1.078789 2.360959 2.857621 0.000000 11 H 2.161242 1.084590 2.903783 2.247460 1.731721 12 C 2.918039 2.496222 3.829449 3.465595 3.378408 13 H 3.990071 3.459221 4.895982 4.489573 4.274220 14 C 2.504715 2.889838 3.366978 2.957706 3.832104 15 H 3.463775 3.961373 4.260555 3.799456 4.901530 16 C 2.567516 1.521546 3.320139 3.272744 2.166164 17 H 3.529546 2.208937 4.183209 4.205864 2.488243 18 C 1.516543 2.551700 2.153583 2.102252 3.339300 19 H 2.213886 3.524596 2.498227 2.574360 4.217349 20 C 3.265036 2.907251 3.459936 4.312620 3.001267 21 H 4.120723 3.593465 4.456719 5.109063 3.765704 22 C 2.893333 3.230497 2.907662 3.919881 3.457676 23 H 3.528351 4.076279 3.602817 4.439548 4.444419 11 12 13 14 15 11 H 0.000000 12 C 2.896371 0.000000 13 H 3.742476 1.073134 0.000000 14 C 3.377791 1.399040 2.143208 0.000000 15 H 4.393661 2.139145 2.453802 1.073194 0.000000 16 C 2.092273 1.368936 2.124133 2.378096 3.338599 17 H 2.569967 2.127055 2.458151 3.358295 4.229845 18 C 3.211367 2.390741 3.350784 1.370277 2.120914 19 H 4.158046 3.359601 4.226559 2.118334 2.437458 20 C 3.910794 2.691517 3.248253 3.047272 3.761831 21 H 4.473533 2.725339 2.915584 3.336973 3.875429 22 C 4.269299 3.067337 3.781655 2.760107 3.343805 23 H 5.049888 3.393385 3.956661 2.799614 3.036792 16 17 18 19 20 16 C 0.000000 17 H 1.075658 0.000000 18 C 2.723081 3.789494 0.000000 19 H 3.785762 4.844003 1.074561 0.000000 20 C 2.217983 2.584246 2.996723 3.715224 0.000000 21 H 2.491357 2.576013 3.674277 4.410510 1.066074 22 C 2.946109 3.651538 2.298642 2.682670 1.371947 23 H 3.656149 4.402614 2.507950 2.577265 2.182342 21 22 23 21 H 0.000000 22 C 2.180472 0.000000 23 H 2.643878 1.061255 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.476668 1.108083 -0.186964 2 6 0 -1.390886 -1.179367 -0.229323 3 8 0 -1.965945 -0.060964 0.384232 4 8 0 -1.722685 -2.292392 0.040240 5 8 0 -1.897633 2.191987 0.103339 6 6 0 0.980953 -0.864133 1.387400 7 6 0 0.887454 0.688881 1.487379 8 1 0 0.043225 -1.342964 1.632072 9 1 0 1.700457 -1.215477 2.119412 10 1 0 -0.078247 1.004786 1.849886 11 1 0 1.613745 1.028148 2.217950 12 6 0 2.237866 0.857648 -0.605234 13 1 0 2.750717 1.472398 -1.319855 14 6 0 2.348569 -0.534725 -0.684969 15 1 0 2.950260 -0.969250 -1.460146 16 6 0 1.257099 1.389247 0.188168 17 1 0 1.035598 2.441183 0.150631 18 6 0 1.483356 -1.319864 0.031006 19 1 0 1.439438 -2.375705 -0.163804 20 6 0 -0.399847 0.707638 -1.119268 21 1 0 -0.105361 1.373992 -1.897577 22 6 0 -0.366412 -0.663134 -1.165164 23 1 0 -0.028631 -1.267800 -1.969244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2017536 0.9040594 0.6873445 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 824.6723323631 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) = -605.603046323 A.U. after 13 cycles Convg = 0.9476D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004683324 -0.011275299 -0.006900963 2 6 -0.000469717 -0.000202526 0.001825296 3 8 -0.000999889 0.001815190 -0.001310161 4 8 -0.000113800 -0.002664945 -0.000031242 5 8 0.004108216 0.011037522 0.005698595 6 6 -0.001320235 0.000395273 -0.000144333 7 6 0.000549288 0.000419637 0.000157548 8 1 0.002467253 -0.000709242 -0.000624284 9 1 0.000249956 -0.000152199 0.000420712 10 1 -0.000690609 -0.000058279 0.000500538 11 1 -0.000168778 -0.000227297 -0.000187588 12 6 0.000929270 0.003082141 0.000361774 13 1 -0.000170805 0.000173561 0.000033191 14 6 0.000793096 0.000146680 -0.000334850 15 1 -0.000398836 0.000105536 0.000170364 16 6 -0.001232404 -0.003272658 -0.003247168 17 1 0.001066708 0.000778671 0.000669310 18 6 0.000127073 -0.001207119 0.001671496 19 1 -0.000112560 -0.000206818 -0.000817121 20 6 -0.000244407 -0.001962682 0.002802729 21 1 -0.000516125 0.001605346 -0.001263057 22 6 0.000976531 0.002174676 -0.000896974 23 1 -0.000145903 0.000204831 0.001446189 ------------------------------------------------------------------- Cartesian Forces: Max 0.011275299 RMS 0.002585970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013077853 RMS 0.000986197 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 33 36 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.04370 -0.00165 0.00171 0.00400 0.00511 Eigenvalues --- 0.00896 0.01102 0.01135 0.01288 0.01512 Eigenvalues --- 0.01644 0.01765 0.01905 0.01985 0.02272 Eigenvalues --- 0.02447 0.02984 0.03174 0.03212 0.03350 Eigenvalues --- 0.03678 0.04087 0.04229 0.04401 0.04567 Eigenvalues --- 0.05911 0.06303 0.06473 0.07037 0.07320 Eigenvalues --- 0.07680 0.08797 0.09357 0.11257 0.13479 Eigenvalues --- 0.14003 0.14248 0.15051 0.17324 0.18161 Eigenvalues --- 0.19584 0.20418 0.21625 0.23068 0.24965 Eigenvalues --- 0.27485 0.29744 0.29923 0.30860 0.31499 Eigenvalues --- 0.31779 0.32948 0.39953 0.40186 0.40235 Eigenvalues --- 0.40494 0.40876 0.42774 0.47165 0.51138 Eigenvalues --- 0.57340 0.68066 0.77548 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R24 R29 1 0.45254 0.36777 0.29712 0.27258 0.23754 R28 D107 D22 D77 D89 1 0.17150 0.13562 -0.13356 -0.12047 0.11666 RFO step: Lambda0=9.373691862D-07 Lambda=-1.68263240D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.634 Iteration 1 RMS(Cart)= 0.03208384 RMS(Int)= 0.00107559 Iteration 2 RMS(Cart)= 0.00080596 RMS(Int)= 0.00051694 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00051694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62687 0.00071 0.00000 0.00254 0.00295 2.62983 R2 2.26478 -0.01308 0.00000 0.00099 0.00099 2.26577 R3 2.79596 0.00190 0.00000 -0.00352 -0.00342 2.79254 R4 2.64424 -0.00018 0.00000 -0.00338 -0.00323 2.64101 R5 2.25312 -0.00220 0.00000 -0.00136 -0.00065 2.25248 R6 4.45119 0.00078 0.00000 0.09679 0.09719 4.54838 R7 2.79771 -0.00072 0.00000 0.00305 0.00280 2.80052 R8 4.83777 0.00022 0.00000 0.19379 0.19419 5.03196 R9 2.94615 0.00003 0.00000 -0.00151 -0.00123 2.94492 R10 2.04272 -0.00128 0.00000 -0.00178 -0.00085 2.04187 R11 2.05013 -0.00006 0.00000 -0.00009 -0.00009 2.05004 R12 2.86585 0.00042 0.00000 0.00073 0.00154 2.86739 R13 2.03862 0.00031 0.00000 -0.00011 -0.00011 2.03851 R14 2.04958 0.00003 0.00000 0.00027 0.00027 2.04985 R15 2.87530 -0.00071 0.00000 -0.00476 -0.00415 2.87116 R16 5.49469 -0.00038 0.00000 0.08245 0.08103 5.57572 R17 2.02793 -0.00016 0.00000 0.00002 0.00002 2.02795 R18 2.64380 -0.00083 0.00000 -0.00034 -0.00056 2.64324 R19 2.58691 0.00187 0.00000 -0.00137 -0.00145 2.58547 R20 2.02804 0.00001 0.00000 0.00010 0.00010 2.02814 R21 2.58945 -0.00118 0.00000 0.00186 0.00173 2.59118 R22 2.03270 -0.00105 0.00000 -0.00092 -0.00048 2.03222 R23 4.19138 0.00059 0.00000 0.04938 0.04898 4.24036 R24 4.70798 0.00004 0.00000 0.00744 0.00755 4.71553 R25 4.88352 0.00014 0.00000 0.05747 0.05765 4.94117 R26 2.03063 -0.00031 0.00000 -0.00146 -0.00082 2.02980 R27 4.34380 0.00004 0.00000 -0.04195 -0.04301 4.30080 R28 4.73934 0.00042 0.00000 0.00048 0.00049 4.73982 R29 5.06951 -0.00013 0.00000 -0.05315 -0.05364 5.01587 R30 2.01459 -0.00194 0.00000 -0.00083 -0.00041 2.01418 R31 2.59260 0.00054 0.00000 0.00111 0.00072 2.59332 R32 2.00548 0.00109 0.00000 -0.00040 0.00006 2.00554 A1 2.13818 -0.00036 0.00000 -0.00318 -0.00311 2.13508 A2 1.86239 -0.00007 0.00000 0.00114 0.00096 1.86335 A3 2.28241 0.00043 0.00000 0.00207 0.00216 2.28457 A4 2.13250 -0.00106 0.00000 0.00024 0.00117 2.13367 A5 1.53001 -0.00018 0.00000 -0.06346 -0.06317 1.46684 A6 1.85757 0.00136 0.00000 -0.00036 -0.00076 1.85681 A7 2.29293 -0.00030 0.00000 0.00016 -0.00038 2.29255 A8 1.92555 -0.00071 0.00000 -0.00001 0.00008 1.92562 A9 1.95489 -0.00021 0.00000 -0.00116 -0.00214 1.95275 A10 1.89558 0.00000 0.00000 -0.00155 -0.00099 1.89459 A11 1.95689 0.00039 0.00000 0.00391 0.00377 1.96065 A12 1.85370 0.00007 0.00000 -0.00158 -0.00123 1.85247 A13 1.93555 0.00001 0.00000 0.00609 0.00677 1.94231 A14 1.86132 -0.00028 0.00000 -0.00653 -0.00696 1.85437 A15 1.94651 0.00022 0.00000 0.00337 0.00321 1.94972 A16 1.89087 0.00005 0.00000 -0.00001 0.00044 1.89131 A17 1.97055 -0.00018 0.00000 -0.00203 -0.00249 1.96806 A18 1.85615 0.00008 0.00000 -0.00113 -0.00121 1.85495 A19 1.94939 -0.00018 0.00000 -0.00442 -0.00428 1.94511 A20 1.84263 0.00001 0.00000 0.00447 0.00463 1.84725 A21 1.89498 0.00014 0.00000 -0.02599 -0.02721 1.86777 A22 2.24201 -0.00024 0.00000 -0.06133 -0.06173 2.18028 A23 0.91643 -0.00061 0.00000 -0.02330 -0.02273 0.89370 A24 1.37035 0.00025 0.00000 -0.02376 -0.02392 1.34643 A25 2.08789 -0.00053 0.00000 -0.00116 -0.00127 2.08662 A26 2.10120 -0.00035 0.00000 -0.00088 -0.00083 2.10037 A27 2.06713 0.00085 0.00000 0.00227 0.00227 2.06939 A28 2.08116 0.00041 0.00000 -0.00012 -0.00016 2.08100 A29 2.08347 -0.00041 0.00000 -0.00195 -0.00203 2.08143 A30 2.09373 -0.00002 0.00000 0.00070 0.00070 2.09443 A31 2.08311 -0.00075 0.00000 0.00487 0.00512 2.08822 A32 2.01520 0.00074 0.00000 0.00006 0.00046 2.01566 A33 1.75218 0.00022 0.00000 -0.01994 -0.02013 1.73205 A34 2.18852 -0.00025 0.00000 -0.02429 -0.02516 2.16336 A35 2.10258 0.00004 0.00000 -0.00008 -0.00071 2.10187 A36 1.64510 -0.00037 0.00000 0.00084 0.00068 1.64578 A37 1.47486 0.00024 0.00000 0.02028 0.02055 1.49541 A38 1.43454 -0.00001 0.00000 -0.00899 -0.00894 1.42560 A39 2.09939 0.00002 0.00000 -0.00640 -0.00627 2.09312 A40 2.03072 -0.00036 0.00000 -0.00250 -0.00187 2.02885 A41 1.68402 -0.00016 0.00000 0.02828 0.02806 1.71208 A42 2.10294 0.00005 0.00000 0.03572 0.03473 2.13767 A43 2.08757 0.00022 0.00000 0.00364 0.00288 2.09045 A44 1.64337 0.00046 0.00000 -0.00633 -0.00639 1.63698 A45 1.52282 0.00030 0.00000 -0.02812 -0.02778 1.49504 A46 1.42141 0.00000 0.00000 0.00936 0.00945 1.43086 A47 1.66000 -0.00018 0.00000 0.02073 0.02095 1.68095 A48 1.48375 0.00036 0.00000 0.04016 0.04060 1.52435 A49 2.08507 0.00005 0.00000 0.00251 0.00235 2.08742 A50 1.88519 -0.00024 0.00000 0.00051 0.00025 1.88544 A51 1.88448 -0.00013 0.00000 -0.00327 -0.00411 1.88037 A52 1.35515 -0.00001 0.00000 -0.03211 -0.03200 1.32315 A53 2.30924 -0.00036 0.00000 -0.00748 -0.00906 2.30018 A54 2.20603 0.00021 0.00000 0.00053 0.00102 2.20705 A55 1.69944 0.00027 0.00000 -0.01768 -0.01824 1.68120 A56 1.57806 0.00015 0.00000 -0.03833 -0.03888 1.53918 A57 1.88639 -0.00033 0.00000 -0.00067 -0.00020 1.88619 A58 2.09499 0.00015 0.00000 -0.00075 -0.00160 2.09339 A59 0.82196 -0.00008 0.00000 -0.00877 -0.00837 0.81359 A60 0.92331 -0.00016 0.00000 -0.00478 -0.00403 0.91928 A61 1.77711 -0.00021 0.00000 -0.03890 -0.03916 1.73795 A62 2.15417 0.00008 0.00000 0.04410 0.04371 2.19788 A63 1.86258 0.00005 0.00000 0.00640 0.00562 1.86820 A64 2.26758 0.00002 0.00000 0.01375 0.01232 2.27990 A65 1.27116 0.00015 0.00000 0.03371 0.03413 1.30530 A66 2.21728 0.00008 0.00000 -0.00429 -0.00375 2.21353 D1 3.04041 0.00013 0.00000 0.00390 0.00449 3.04490 D2 -0.12101 0.00010 0.00000 0.00522 0.00536 -0.11566 D3 -1.83982 0.00009 0.00000 -0.02297 -0.02204 -1.86187 D4 -2.22777 0.00013 0.00000 -0.02515 -0.02421 -2.25198 D5 2.78512 -0.00006 0.00000 -0.01147 -0.01097 2.77416 D6 0.09372 -0.00016 0.00000 -0.01846 -0.01831 0.07541 D7 1.27969 0.00005 0.00000 -0.02158 -0.02116 1.25853 D8 0.89174 0.00009 0.00000 -0.02377 -0.02332 0.86842 D9 -0.37855 -0.00011 0.00000 -0.01009 -0.01008 -0.38863 D10 -3.06996 -0.00021 0.00000 -0.01708 -0.01743 -3.08738 D11 -3.05854 -0.00001 0.00000 0.01063 0.00988 -3.04866 D12 1.76737 -0.00025 0.00000 -0.01121 -0.01211 1.75526 D13 0.10158 0.00011 0.00000 0.00864 0.00827 0.10985 D14 -1.69220 -0.00117 0.00000 -0.06735 -0.06757 -1.75977 D15 1.88568 -0.00014 0.00000 -0.02073 -0.02116 1.86452 D16 2.27526 -0.00023 0.00000 -0.02289 -0.02345 2.25181 D17 -0.03987 -0.00021 0.00000 -0.02050 -0.02003 -0.05990 D18 -2.78060 0.00001 0.00000 -0.00667 -0.00695 -2.78755 D19 -1.23502 0.00001 0.00000 -0.02298 -0.02300 -1.25801 D20 -0.84544 -0.00008 0.00000 -0.02513 -0.02529 -0.87073 D21 3.12261 -0.00007 0.00000 -0.02274 -0.02186 3.10075 D22 0.38189 0.00016 0.00000 -0.00891 -0.00879 0.37310 D23 0.06930 -0.00035 0.00000 -0.03589 -0.03594 0.03336 D24 2.10636 -0.00009 0.00000 -0.03535 -0.03531 2.07105 D25 -2.14249 -0.00014 0.00000 -0.03104 -0.03078 -2.17326 D26 -1.97250 -0.00031 0.00000 -0.03231 -0.03257 -2.00507 D27 0.06456 -0.00005 0.00000 -0.03176 -0.03194 0.03262 D28 2.09890 -0.00011 0.00000 -0.02745 -0.02741 2.07149 D29 2.25835 -0.00020 0.00000 -0.02560 -0.02561 2.23274 D30 -1.98778 0.00006 0.00000 -0.02506 -0.02497 -2.01275 D31 0.04656 0.00001 0.00000 -0.02074 -0.02044 0.02612 D32 1.37105 0.00025 0.00000 0.05993 0.05956 1.43061 D33 1.75768 -0.00019 0.00000 0.05963 0.05760 1.81528 D34 1.45492 0.00032 0.00000 0.02143 0.02136 1.47627 D35 -2.84532 0.00017 0.00000 0.05644 0.05644 -2.78889 D36 -2.45869 -0.00026 0.00000 0.05614 0.05448 -2.40421 D37 -2.76146 0.00025 0.00000 0.01794 0.01824 -2.74322 D38 -0.82968 -0.00012 0.00000 0.05089 0.05091 -0.77877 D39 -0.44305 -0.00055 0.00000 0.05060 0.04895 -0.39409 D40 -0.74581 -0.00004 0.00000 0.01240 0.01271 -0.73310 D41 0.53223 0.00042 0.00000 0.01754 0.01740 0.54963 D42 -2.99164 0.00014 0.00000 0.00371 0.00376 -2.98787 D43 -1.19007 -0.00003 0.00000 0.00910 0.00927 -1.18080 D44 -1.32176 -0.00006 0.00000 0.03402 0.03455 -1.28722 D45 2.73184 0.00044 0.00000 0.02377 0.02282 2.75465 D46 -0.79203 0.00016 0.00000 0.00994 0.00918 -0.78285 D47 1.00954 -0.00001 0.00000 0.01532 0.01469 1.02423 D48 0.87785 -0.00003 0.00000 0.04024 0.03996 0.91781 D49 -1.54044 0.00037 0.00000 0.02133 0.02086 -1.51958 D50 1.21888 0.00009 0.00000 0.00749 0.00722 1.22610 D51 3.02045 -0.00008 0.00000 0.01288 0.01273 3.03317 D52 2.88876 -0.00010 0.00000 0.03780 0.03800 2.92676 D53 -0.61075 0.00047 0.00000 0.01733 0.01701 -0.59375 D54 2.95315 0.00038 0.00000 0.00564 0.00524 2.95839 D55 1.15094 -0.00006 0.00000 0.00764 0.00701 1.15795 D56 1.22800 -0.00005 0.00000 0.03222 0.03151 1.25951 D57 -2.82101 0.00046 0.00000 0.01805 0.01818 -2.80284 D58 0.74289 0.00037 0.00000 0.00635 0.00641 0.74930 D59 -1.05932 -0.00007 0.00000 0.00835 0.00818 -1.05114 D60 -0.98226 -0.00006 0.00000 0.03294 0.03268 -0.94958 D61 1.45200 0.00045 0.00000 0.01902 0.01910 1.47109 D62 -1.26728 0.00036 0.00000 0.00733 0.00733 -1.25995 D63 -3.06949 -0.00008 0.00000 0.00933 0.00910 -3.06039 D64 -2.99244 -0.00007 0.00000 0.03392 0.03360 -2.95883 D65 -2.23520 -0.00013 0.00000 0.05977 0.05997 -2.17523 D66 -1.71757 -0.00012 0.00000 0.06799 0.06816 -1.64942 D67 2.26898 -0.00039 0.00000 0.01595 0.01608 2.28506 D68 -1.37689 -0.00047 0.00000 0.01123 0.01078 -1.36611 D69 0.60771 0.00018 0.00000 0.00161 0.00124 0.60895 D70 1.12534 0.00018 0.00000 0.00983 0.00943 1.13476 D71 -1.17130 -0.00009 0.00000 -0.04220 -0.04265 -1.21394 D72 1.46602 -0.00017 0.00000 -0.04692 -0.04795 1.41807 D73 0.00433 0.00004 0.00000 -0.00073 -0.00068 0.00365 D74 -2.89968 0.00016 0.00000 0.00565 0.00613 -2.89355 D75 2.89958 -0.00012 0.00000 0.00018 -0.00005 2.89953 D76 -0.00443 0.00000 0.00000 0.00655 0.00676 0.00233 D77 -2.76955 -0.00019 0.00000 -0.00757 -0.00776 -2.77730 D78 -0.07173 0.00005 0.00000 0.00484 0.00498 -0.06675 D79 1.69078 -0.00006 0.00000 0.01415 0.01426 1.70504 D80 1.28243 0.00019 0.00000 0.00687 0.00734 1.28977 D81 0.62032 -0.00001 0.00000 -0.00845 -0.00833 0.61199 D82 -2.96504 0.00024 0.00000 0.00396 0.00441 -2.96063 D83 -1.20254 0.00012 0.00000 0.01327 0.01369 -1.18885 D84 -1.61088 0.00037 0.00000 0.00599 0.00677 -1.60412 D85 -0.59393 -0.00009 0.00000 -0.00883 -0.00894 -0.60287 D86 2.94230 0.00033 0.00000 0.00687 0.00630 2.94860 D87 1.15140 0.00001 0.00000 0.01933 0.01890 1.17029 D88 1.57150 0.00019 0.00000 0.01318 0.01234 1.58384 D89 2.78698 -0.00003 0.00000 -0.00229 -0.00196 2.78503 D90 0.04003 0.00039 0.00000 0.01341 0.01329 0.05331 D91 -1.75087 0.00007 0.00000 0.02587 0.02588 -1.72499 D92 -1.33077 0.00025 0.00000 0.01972 0.01932 -1.31145 D93 0.90342 -0.00026 0.00000 -0.05185 -0.05244 0.85098 D94 -1.03073 0.00009 0.00000 -0.05958 -0.05980 -1.09053 D95 3.01336 -0.00109 0.00000 -0.05051 -0.05084 2.96253 D96 1.07921 -0.00074 0.00000 -0.05824 -0.05819 1.02102 D97 -0.77451 0.00009 0.00000 -0.05687 -0.05717 -0.83168 D98 -0.41306 0.00021 0.00000 0.00018 0.00033 -0.41273 D99 1.17060 -0.00016 0.00000 -0.06255 -0.06279 1.10781 D100 -2.88886 0.00001 0.00000 -0.05358 -0.05399 -2.94284 D101 -2.52740 0.00014 0.00000 0.00347 0.00351 -2.52389 D102 -0.94375 -0.00023 0.00000 -0.05926 -0.05960 -1.00335 D103 -0.03234 0.00021 0.00000 0.02357 0.02318 -0.00915 D104 -0.99897 -0.00011 0.00000 0.02356 0.02324 -0.97573 D105 -1.84445 0.00002 0.00000 0.04103 0.04143 -1.80302 D106 -1.89025 0.00031 0.00000 0.07095 0.07192 -1.81833 D107 2.67225 -0.00002 0.00000 0.00963 0.00969 2.68194 D108 1.74387 -0.00013 0.00000 0.04577 0.04521 1.78908 D109 0.77724 -0.00046 0.00000 0.04577 0.04526 0.82250 D110 -0.06824 -0.00033 0.00000 0.06324 0.06345 -0.00479 D111 -0.11404 -0.00003 0.00000 0.09316 0.09394 -0.02010 D112 -1.83473 -0.00037 0.00000 0.03184 0.03171 -1.80302 D113 1.71170 0.00032 0.00000 0.07816 0.07730 1.78899 D114 0.74506 -0.00001 0.00000 0.07816 0.07736 0.82242 D115 -0.10042 0.00013 0.00000 0.09563 0.09554 -0.00487 D116 -0.14622 0.00042 0.00000 0.12555 0.12603 -0.02018 D117 -1.86690 0.00008 0.00000 0.06423 0.06380 -1.80310 D118 -2.68389 0.00017 0.00000 0.01530 0.01477 -2.66912 D119 2.63266 -0.00016 0.00000 0.01530 0.01483 2.64749 D120 1.78718 -0.00003 0.00000 0.03277 0.03302 1.82020 D121 1.74138 0.00027 0.00000 0.06269 0.06351 1.80489 D122 0.02070 -0.00007 0.00000 0.00137 0.00128 0.02197 Item Value Threshold Converged? Maximum Force 0.013078 0.000450 NO RMS Force 0.000986 0.000300 NO Maximum Displacement 0.189779 0.001800 NO RMS Displacement 0.032304 0.001200 NO Predicted change in Energy=-6.044175D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.983824 -0.495791 2.728068 2 6 0 2.110993 1.723510 3.275644 3 8 0 1.635727 0.795897 2.344600 4 8 0 1.853148 2.885083 3.204726 5 8 0 1.601490 -1.465554 2.135643 6 6 0 4.726703 1.517340 2.011415 7 6 0 4.643907 0.007589 1.634115 8 1 0 3.864396 2.067402 1.663048 9 1 0 5.584602 1.952008 1.509486 10 1 0 3.755572 -0.212924 1.063243 11 1 0 5.485018 -0.230823 0.991981 12 6 0 5.578254 -0.544697 3.883284 13 1 0 5.944790 -1.285121 4.568168 14 6 0 5.670714 0.810341 4.217662 15 1 0 6.111275 1.089867 5.155547 16 6 0 4.770533 -0.907563 2.840304 17 1 0 4.545262 -1.943669 2.660776 18 6 0 4.951787 1.728999 3.496983 19 1 0 4.873027 2.740409 3.849962 20 6 0 2.869922 -0.367149 3.903662 21 1 0 2.990285 -1.194128 4.565233 22 6 0 2.941390 0.961851 4.238221 23 1 0 3.144772 1.366109 5.198191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289390 0.000000 3 O 1.391646 1.397564 0.000000 4 O 3.416809 1.191959 2.269755 0.000000 5 O 1.198994 3.424810 2.271342 4.487127 0.000000 6 C 3.477021 2.912511 3.191492 3.398828 4.322042 7 C 2.919960 3.471981 3.189884 4.305244 3.417306 8 H 3.352727 2.406896 2.654845 2.662798 4.222069 9 H 4.521313 3.903522 4.198526 4.203358 5.285545 10 H 2.447600 3.368848 2.674572 4.219338 2.712783 11 H 3.916959 4.518692 4.207229 5.272153 4.232531 12 C 3.775823 4.187586 4.439398 5.108840 4.440369 13 H 4.438272 5.041872 5.276638 5.999259 4.981364 14 C 4.185455 3.793796 4.448561 4.461435 5.106182 15 H 5.044087 4.465175 5.293238 5.015989 5.999013 16 C 2.819203 3.766327 3.602015 4.798761 3.294046 17 H 2.943101 4.444314 4.008813 5.555197 3.028226 18 C 3.788103 2.849409 3.632481 3.320167 4.825237 19 H 4.480974 2.998792 4.065384 3.091428 5.597496 20 C 1.477747 2.311111 2.303603 3.478413 2.437479 21 H 2.208124 3.308897 3.275093 4.447923 2.811642 22 C 2.306992 1.481970 2.306100 2.439509 3.479721 23 H 3.303933 2.211926 3.278008 2.819481 4.447385 6 7 8 9 10 6 C 0.000000 7 C 1.558383 0.000000 8 H 1.080509 2.202568 0.000000 9 H 1.084832 2.163609 1.730898 0.000000 10 H 2.199077 1.078731 2.360402 2.869045 0.000000 11 H 2.161102 1.084733 2.891122 2.245547 1.731007 12 C 2.912221 2.497356 3.832730 3.445068 3.374148 13 H 3.984283 3.460067 4.899712 4.468141 4.269284 14 C 2.501706 2.893694 3.371801 2.940245 3.829518 15 H 3.461985 3.965474 4.266332 3.783442 4.898322 16 C 2.563032 1.519352 3.325272 3.257443 2.161161 17 H 3.526071 2.207074 4.189002 4.193090 2.484190 18 C 1.517358 2.555058 2.158762 2.097697 3.335430 19 H 2.213044 3.525731 2.500574 2.570165 4.211495 20 C 3.252619 2.904874 3.454905 4.298844 2.979285 21 H 4.109646 3.573519 4.452451 5.095708 3.716498 22 C 2.907676 3.254313 2.950543 3.925937 3.481878 23 H 3.561028 4.098246 3.675174 4.461233 4.468134 11 12 13 14 15 11 H 0.000000 12 C 2.909784 0.000000 13 H 3.756601 1.073146 0.000000 14 C 3.394632 1.398744 2.142180 0.000000 15 H 4.412676 2.138823 2.452203 1.073246 0.000000 16 C 2.093983 1.368171 2.122956 2.378789 3.338812 17 H 2.569409 2.125729 2.455710 3.357844 4.228313 18 C 3.224946 2.389850 3.349390 1.371192 2.122201 19 H 4.167831 3.360115 4.227220 2.120535 2.441741 20 C 3.916018 2.714222 3.277049 3.054426 3.767822 21 H 4.463158 2.753978 2.955907 3.365026 3.912248 22 C 4.293087 3.057568 3.765390 2.733604 3.302431 23 H 5.071405 3.361844 3.907179 2.765990 2.979643 16 17 18 19 20 16 C 0.000000 17 H 1.075404 0.000000 18 C 2.723149 3.788535 0.000000 19 H 3.786504 4.843778 1.074126 0.000000 20 C 2.243903 2.614755 2.982179 3.697598 0.000000 21 H 2.495352 2.570354 3.678766 4.420057 1.065860 22 C 2.965578 3.674614 2.275884 2.654286 1.372326 23 H 3.656818 4.399373 2.508207 2.587138 2.180719 21 22 23 21 H 0.000000 22 C 2.181186 0.000000 23 H 2.641839 1.061287 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.439542 1.139185 -0.199823 2 6 0 -1.433386 -1.150164 -0.211963 3 8 0 -1.967557 -0.006460 0.387861 4 8 0 -1.808276 -2.247384 0.064321 5 8 0 -1.821931 2.239682 0.083502 6 6 0 0.941861 -0.795567 1.435818 7 6 0 0.940518 0.762757 1.449353 8 1 0 -0.014695 -1.201717 1.731696 9 1 0 1.658742 -1.146505 2.170519 10 1 0 -0.005798 1.158093 1.783802 11 1 0 1.681230 1.098927 2.166975 12 6 0 2.285645 0.723049 -0.654416 13 1 0 2.829927 1.262094 -1.405968 14 6 0 2.303950 -0.675567 -0.659139 15 1 0 2.866577 -1.189820 -1.414686 16 6 0 1.353024 1.362553 0.115744 17 1 0 1.200058 2.422518 0.017919 18 6 0 1.390979 -1.360292 0.100994 19 1 0 1.276900 -2.420425 -0.028815 20 6 0 -0.385661 0.691864 -1.134155 21 1 0 -0.078668 1.333650 -1.927832 22 6 0 -0.385462 -0.680386 -1.148659 23 1 0 -0.063718 -1.308112 -1.941611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2004142 0.9019433 0.6867436 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 824.2353715095 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) = -605.603371853 A.U. after 14 cycles Convg = 0.8807D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004996518 -0.011513409 -0.007848702 2 6 -0.000132172 -0.000103590 0.000949090 3 8 -0.000783852 0.001485789 -0.001272327 4 8 0.000347406 -0.002221410 -0.000038637 5 8 0.004334280 0.011337803 0.006606459 6 6 -0.000985265 0.000687282 -0.000159665 7 6 0.000540488 0.000485083 -0.000099468 8 1 0.001044730 -0.000716352 0.000054747 9 1 0.000131447 -0.000079416 0.000230370 10 1 -0.000511709 -0.000047001 0.000170950 11 1 -0.000078189 -0.000274076 -0.000072298 12 6 0.000783590 0.002375128 0.000187371 13 1 -0.000107812 0.000151433 -0.000029158 14 6 0.000392642 0.000385924 -0.000237191 15 1 -0.000244849 0.000197028 0.000041432 16 6 -0.001597231 -0.002920031 -0.002708880 17 1 0.000767133 0.000709077 0.000768249 18 6 0.000895784 -0.001352472 0.001886984 19 1 -0.000074979 0.000029535 -0.000473273 20 6 0.000345560 -0.001979073 0.003453943 21 1 -0.000251589 0.001570092 -0.001213155 22 6 0.000361318 0.001414021 -0.001628956 23 1 -0.000180212 0.000378636 0.001432117 ------------------------------------------------------------------- Cartesian Forces: Max 0.011513409 RMS 0.002650900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013816545 RMS 0.001008801 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 26 27 28 29 30 32 33 34 36 37 38 39 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.04356 -0.00218 0.00174 0.00347 0.00502 Eigenvalues --- 0.00903 0.01074 0.01144 0.01281 0.01511 Eigenvalues --- 0.01631 0.01719 0.01899 0.02003 0.02262 Eigenvalues --- 0.02449 0.02995 0.03161 0.03213 0.03346 Eigenvalues --- 0.03672 0.04090 0.04222 0.04418 0.04561 Eigenvalues --- 0.05914 0.06296 0.06474 0.07095 0.07332 Eigenvalues --- 0.07689 0.08796 0.09365 0.11275 0.13415 Eigenvalues --- 0.14010 0.14204 0.15047 0.17370 0.18192 Eigenvalues --- 0.19569 0.20458 0.21661 0.23106 0.24931 Eigenvalues --- 0.27538 0.29781 0.29949 0.30916 0.31517 Eigenvalues --- 0.31772 0.33008 0.39953 0.40186 0.40235 Eigenvalues --- 0.40494 0.40876 0.42810 0.47148 0.51219 Eigenvalues --- 0.57373 0.69037 0.78852 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R24 R29 1 -0.45454 -0.36595 -0.29856 -0.27560 -0.23552 R28 D107 D22 D77 D89 1 -0.16887 -0.13482 0.13370 0.11998 -0.11406 RFO step: Lambda0=2.748684617D-07 Lambda=-2.27825075D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.808 Iteration 1 RMS(Cart)= 0.03984747 RMS(Int)= 0.00174936 Iteration 2 RMS(Cart)= 0.00137066 RMS(Int)= 0.00081126 Iteration 3 RMS(Cart)= 0.00000250 RMS(Int)= 0.00081125 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62983 0.00063 0.00000 0.01395 0.01291 2.64274 R2 2.26577 -0.01382 0.00000 -0.03287 -0.03287 2.23290 R3 2.79254 0.00193 0.00000 0.01678 0.01635 2.80889 R4 2.64101 0.00000 0.00000 -0.00729 -0.00758 2.63344 R5 2.25248 -0.00186 0.00000 -0.00612 -0.00591 2.24657 R6 4.54838 0.00030 0.00000 -0.17922 -0.17951 4.36887 R7 2.80052 -0.00049 0.00000 -0.00677 -0.00562 2.79490 R8 5.03196 -0.00026 0.00000 -0.09055 -0.08857 4.94339 R9 2.94492 0.00021 0.00000 0.00892 0.01023 2.95515 R10 2.04187 -0.00091 0.00000 -0.00492 -0.00367 2.03820 R11 2.05004 -0.00003 0.00000 -0.00090 -0.00090 2.04914 R12 2.86739 0.00059 0.00000 0.00408 0.00390 2.87129 R13 2.03851 0.00034 0.00000 0.00216 0.00216 2.04067 R14 2.04985 0.00004 0.00000 0.00038 0.00038 2.05022 R15 2.87116 -0.00029 0.00000 -0.00516 -0.00372 2.86744 R16 5.57572 -0.00036 0.00000 -0.11882 -0.12184 5.45388 R17 2.02795 -0.00016 0.00000 -0.00034 -0.00034 2.02761 R18 2.64324 -0.00047 0.00000 -0.00014 -0.00023 2.64301 R19 2.58547 0.00163 0.00000 0.00190 0.00180 2.58727 R20 2.02814 -0.00001 0.00000 -0.00043 -0.00043 2.02771 R21 2.59118 -0.00130 0.00000 -0.00557 -0.00555 2.58563 R22 2.03222 -0.00087 0.00000 -0.00440 -0.00348 2.02874 R23 4.24036 0.00035 0.00000 0.04834 0.04749 4.28785 R24 4.71553 -0.00006 0.00000 0.02216 0.02271 4.73824 R25 4.94117 -0.00003 0.00000 0.04403 0.04367 4.98484 R26 2.02980 -0.00013 0.00000 0.00002 -0.00008 2.02973 R27 4.30080 0.00011 0.00000 -0.02843 -0.02867 4.27213 R28 4.73982 0.00043 0.00000 0.01192 0.01182 4.75164 R29 5.01587 0.00007 0.00000 -0.02816 -0.02790 4.98797 R30 2.01418 -0.00181 0.00000 -0.00926 -0.00894 2.00525 R31 2.59332 0.00028 0.00000 0.00139 0.00101 2.59433 R32 2.00554 0.00118 0.00000 0.00773 0.00825 2.01379 A1 2.13508 -0.00029 0.00000 -0.00368 -0.00358 2.13150 A2 1.86335 -0.00003 0.00000 -0.00137 -0.00162 1.86173 A3 2.28457 0.00032 0.00000 0.00512 0.00525 2.28982 A4 2.13367 -0.00069 0.00000 0.00180 0.00131 2.13497 A5 1.46684 -0.00011 0.00000 -0.07483 -0.07525 1.39158 A6 1.85681 0.00119 0.00000 0.00848 0.00840 1.86521 A7 2.29255 -0.00050 0.00000 -0.01045 -0.00995 2.28260 A8 1.92562 -0.00070 0.00000 -0.00450 -0.00409 1.92154 A9 1.95275 -0.00026 0.00000 -0.01301 -0.01122 1.94153 A10 1.89459 0.00000 0.00000 0.00202 0.00188 1.89648 A11 1.96065 0.00037 0.00000 0.00253 0.00151 1.96217 A12 1.85247 0.00008 0.00000 0.00615 0.00624 1.85871 A13 1.94231 0.00003 0.00000 0.00308 0.00158 1.94389 A14 1.85437 -0.00024 0.00000 0.00020 0.00098 1.85535 A15 1.94972 0.00019 0.00000 -0.00156 -0.00104 1.94868 A16 1.89131 0.00013 0.00000 0.00603 0.00598 1.89729 A17 1.96806 -0.00028 0.00000 -0.00462 -0.00539 1.96268 A18 1.85495 0.00001 0.00000 0.00099 0.00085 1.85580 A19 1.94511 -0.00006 0.00000 0.00088 0.00071 1.94582 A20 1.84725 0.00001 0.00000 -0.00111 -0.00046 1.84679 A21 1.86777 0.00014 0.00000 0.04896 0.04724 1.91501 A22 2.18028 -0.00020 0.00000 0.00969 0.00434 2.18461 A23 0.89370 -0.00050 0.00000 0.01480 0.01568 0.90938 A24 1.34643 0.00021 0.00000 0.03439 0.03470 1.38113 A25 2.08662 -0.00047 0.00000 -0.00182 -0.00191 2.08471 A26 2.10037 -0.00032 0.00000 -0.00082 -0.00086 2.09950 A27 2.06939 0.00076 0.00000 0.00766 0.00749 2.07688 A28 2.08100 0.00043 0.00000 0.00726 0.00718 2.08817 A29 2.08143 -0.00036 0.00000 -0.00455 -0.00457 2.07687 A30 2.09443 -0.00009 0.00000 -0.00089 -0.00087 2.09356 A31 2.08822 -0.00068 0.00000 -0.00708 -0.00719 2.08103 A32 2.01566 0.00083 0.00000 0.01264 0.01376 2.02942 A33 1.73205 0.00024 0.00000 -0.00783 -0.00857 1.72348 A34 2.16336 -0.00018 0.00000 -0.01662 -0.01779 2.14557 A35 2.10187 -0.00014 0.00000 -0.00532 -0.00614 2.09572 A36 1.64578 -0.00033 0.00000 0.00534 0.00569 1.65147 A37 1.49541 0.00019 0.00000 0.02789 0.02831 1.52371 A38 1.42560 -0.00004 0.00000 -0.01530 -0.01511 1.41049 A39 2.09312 0.00007 0.00000 0.00524 0.00569 2.09881 A40 2.02885 -0.00033 0.00000 -0.01088 -0.01058 2.01827 A41 1.71208 -0.00023 0.00000 -0.00911 -0.00997 1.70211 A42 2.13767 -0.00001 0.00000 -0.00535 -0.00643 2.13123 A43 2.09045 0.00018 0.00000 0.00578 0.00519 2.09563 A44 1.63698 0.00043 0.00000 0.01011 0.01017 1.64715 A45 1.49504 0.00029 0.00000 -0.00505 -0.00481 1.49024 A46 1.43086 -0.00002 0.00000 0.01226 0.01249 1.44335 A47 1.68095 -0.00026 0.00000 0.01163 0.01117 1.69212 A48 1.52435 0.00026 0.00000 0.03608 0.03572 1.56007 A49 2.08742 0.00007 0.00000 0.00470 0.00411 2.09154 A50 1.88544 -0.00023 0.00000 -0.00569 -0.00493 1.88051 A51 1.88037 -0.00006 0.00000 -0.00637 -0.00721 1.87316 A52 1.32315 -0.00002 0.00000 -0.02502 -0.02440 1.29876 A53 2.30018 -0.00025 0.00000 -0.01138 -0.01285 2.28733 A54 2.20705 0.00018 0.00000 0.00428 0.00433 2.21138 A55 1.68120 0.00022 0.00000 -0.03082 -0.03151 1.64970 A56 1.53918 0.00013 0.00000 -0.04676 -0.04681 1.49237 A57 1.88619 -0.00024 0.00000 0.00358 0.00266 1.88885 A58 2.09339 0.00013 0.00000 -0.00365 -0.00264 2.09075 A59 0.81359 0.00002 0.00000 0.01958 0.01983 0.83342 A60 0.91928 -0.00007 0.00000 0.01932 0.01954 0.93882 A61 1.73795 -0.00007 0.00000 -0.04015 -0.04073 1.69723 A62 2.19788 0.00002 0.00000 0.05416 0.05397 2.25185 A63 1.86820 0.00010 0.00000 0.00613 0.00596 1.87416 A64 2.27990 0.00007 0.00000 0.00943 0.00853 2.28843 A65 1.30530 0.00005 0.00000 0.02998 0.02992 1.33522 A66 2.21353 0.00003 0.00000 0.00041 0.00069 2.21422 D1 3.04490 0.00008 0.00000 0.00327 0.00402 3.04892 D2 -0.11566 0.00005 0.00000 0.00703 0.00690 -0.10875 D3 -1.86187 0.00011 0.00000 -0.00874 -0.00735 -1.86922 D4 -2.25198 0.00010 0.00000 -0.01334 -0.01166 -2.26363 D5 2.77416 -0.00001 0.00000 -0.00498 -0.00397 2.77019 D6 0.07541 -0.00012 0.00000 -0.01245 -0.01200 0.06340 D7 1.25853 0.00007 0.00000 -0.00467 -0.00425 1.25427 D8 0.86842 0.00007 0.00000 -0.00928 -0.00856 0.85986 D9 -0.38863 -0.00005 0.00000 -0.00091 -0.00087 -0.38951 D10 -3.08738 -0.00016 0.00000 -0.00838 -0.00890 -3.09629 D11 -3.04866 0.00006 0.00000 -0.00862 -0.00957 -3.05823 D12 1.75526 -0.00014 0.00000 -0.00261 -0.00489 1.75037 D13 0.10985 0.00014 0.00000 0.00100 0.00083 0.11068 D14 -1.75977 -0.00100 0.00000 -0.10901 -0.11111 -1.87088 D15 1.86452 -0.00009 0.00000 -0.01366 -0.01380 1.85072 D16 2.25181 -0.00016 0.00000 -0.01734 -0.01732 2.23449 D17 -0.05990 -0.00023 0.00000 -0.00914 -0.00871 -0.06861 D18 -2.78755 -0.00005 0.00000 -0.01017 -0.01056 -2.79811 D19 -1.25801 0.00000 0.00000 -0.00301 -0.00237 -1.26039 D20 -0.87073 -0.00006 0.00000 -0.00670 -0.00589 -0.87661 D21 3.10075 -0.00013 0.00000 0.00150 0.00272 3.10347 D22 0.37310 0.00005 0.00000 0.00047 0.00087 0.37397 D23 0.03336 -0.00020 0.00000 0.06322 0.06418 0.09754 D24 2.07105 0.00000 0.00000 0.06723 0.06829 2.13935 D25 -2.17326 -0.00006 0.00000 0.06701 0.06837 -2.10489 D26 -2.00507 -0.00015 0.00000 0.06197 0.06188 -1.94319 D27 0.03262 0.00005 0.00000 0.06598 0.06600 0.09862 D28 2.07149 -0.00001 0.00000 0.06577 0.06607 2.13756 D29 2.23274 -0.00007 0.00000 0.05895 0.05858 2.29132 D30 -2.01275 0.00013 0.00000 0.06296 0.06269 -1.95006 D31 0.02612 0.00007 0.00000 0.06275 0.06277 0.08888 D32 1.43061 0.00017 0.00000 0.07800 0.07912 1.50973 D33 1.81528 -0.00007 0.00000 0.13548 0.13381 1.94909 D34 1.47627 0.00027 0.00000 0.02348 0.02268 1.49895 D35 -2.78889 0.00008 0.00000 0.07712 0.07907 -2.70982 D36 -2.40421 -0.00016 0.00000 0.13461 0.13375 -2.27046 D37 -2.74322 0.00018 0.00000 0.02260 0.02262 -2.72060 D38 -0.77877 -0.00014 0.00000 0.08239 0.08460 -0.69416 D39 -0.39409 -0.00039 0.00000 0.13987 0.13928 -0.25481 D40 -0.73310 -0.00004 0.00000 0.02787 0.02816 -0.70494 D41 0.54963 0.00037 0.00000 -0.04367 -0.04399 0.50564 D42 -2.98787 0.00018 0.00000 -0.04208 -0.04216 -3.03003 D43 -1.18080 -0.00001 0.00000 -0.05131 -0.05123 -1.23203 D44 -1.28722 -0.00008 0.00000 -0.03669 -0.03686 -1.32408 D45 2.75465 0.00034 0.00000 -0.05663 -0.05652 2.69813 D46 -0.78285 0.00015 0.00000 -0.05504 -0.05469 -0.83754 D47 1.02423 -0.00005 0.00000 -0.06426 -0.06376 0.96046 D48 0.91781 -0.00012 0.00000 -0.04964 -0.04939 0.86841 D49 -1.51958 0.00031 0.00000 -0.04767 -0.04774 -1.56733 D50 1.22610 0.00012 0.00000 -0.04608 -0.04591 1.18019 D51 3.03317 -0.00007 0.00000 -0.05530 -0.05499 2.97819 D52 2.92676 -0.00014 0.00000 -0.04068 -0.04062 2.88614 D53 -0.59375 0.00034 0.00000 -0.04147 -0.04111 -0.63486 D54 2.95839 0.00034 0.00000 -0.04099 -0.04088 2.91751 D55 1.15795 -0.00009 0.00000 -0.04183 -0.04147 1.11648 D56 1.25951 -0.00012 0.00000 -0.02053 -0.02071 1.23880 D57 -2.80284 0.00035 0.00000 -0.03639 -0.03600 -2.83883 D58 0.74930 0.00035 0.00000 -0.03591 -0.03577 0.71354 D59 -1.05114 -0.00008 0.00000 -0.03675 -0.03636 -1.08750 D60 -0.94958 -0.00011 0.00000 -0.01545 -0.01560 -0.96518 D61 1.47109 0.00035 0.00000 -0.03737 -0.03709 1.43400 D62 -1.25995 0.00036 0.00000 -0.03689 -0.03686 -1.29681 D63 -3.06039 -0.00007 0.00000 -0.03774 -0.03745 -3.09784 D64 -2.95883 -0.00011 0.00000 -0.01643 -0.01669 -2.97553 D65 -2.17523 -0.00003 0.00000 0.08194 0.08101 -2.09422 D66 -1.64942 -0.00003 0.00000 0.07659 0.07569 -1.57373 D67 2.28506 -0.00022 0.00000 0.03741 0.03746 2.32252 D68 -1.36611 -0.00024 0.00000 0.05545 0.05513 -1.31098 D69 0.60895 0.00014 0.00000 -0.02972 -0.02913 0.57981 D70 1.13476 0.00013 0.00000 -0.03507 -0.03446 1.10031 D71 -1.21394 -0.00006 0.00000 -0.07425 -0.07269 -1.28663 D72 1.41807 -0.00008 0.00000 -0.05621 -0.05501 1.36306 D73 0.00365 0.00004 0.00000 0.01162 0.01160 0.01525 D74 -2.89355 0.00015 0.00000 0.00346 0.00366 -2.88988 D75 2.89953 -0.00014 0.00000 0.03410 0.03378 2.93331 D76 0.00233 -0.00003 0.00000 0.02594 0.02584 0.02817 D77 -2.77730 -0.00012 0.00000 0.01998 0.01938 -2.75792 D78 -0.06675 0.00010 0.00000 0.02368 0.02383 -0.04292 D79 1.70504 -0.00006 0.00000 0.02742 0.02750 1.73254 D80 1.28977 0.00020 0.00000 0.02398 0.02454 1.31431 D81 0.61199 0.00008 0.00000 -0.00254 -0.00285 0.60914 D82 -2.96063 0.00030 0.00000 0.00116 0.00160 -2.95904 D83 -1.18885 0.00014 0.00000 0.00490 0.00527 -1.18358 D84 -1.60412 0.00040 0.00000 0.00145 0.00231 -1.60181 D85 -0.60287 -0.00009 0.00000 -0.00157 -0.00133 -0.60420 D86 2.94860 0.00022 0.00000 0.00055 0.00029 2.94889 D87 1.17029 -0.00009 0.00000 -0.00516 -0.00577 1.16452 D88 1.58384 0.00010 0.00000 -0.00961 -0.01041 1.57343 D89 2.78503 -0.00005 0.00000 -0.01094 -0.01044 2.77459 D90 0.05331 0.00026 0.00000 -0.00883 -0.00881 0.04450 D91 -1.72499 -0.00006 0.00000 -0.01453 -0.01488 -1.73987 D92 -1.31145 0.00014 0.00000 -0.01899 -0.01951 -1.33096 D93 0.85098 -0.00022 0.00000 -0.05041 -0.04995 0.80103 D94 -1.09053 0.00014 0.00000 -0.04722 -0.04715 -1.13767 D95 2.96253 -0.00095 0.00000 -0.05790 -0.05762 2.90490 D96 1.02102 -0.00059 0.00000 -0.05471 -0.05482 0.96620 D97 -0.83168 0.00017 0.00000 -0.03238 -0.03108 -0.86277 D98 -0.41273 0.00020 0.00000 0.01747 0.01725 -0.39548 D99 1.10781 0.00001 0.00000 -0.03853 -0.03852 1.06929 D100 -2.94284 0.00005 0.00000 -0.03834 -0.03731 -2.98016 D101 -2.52389 0.00008 0.00000 0.01152 0.01102 -2.51287 D102 -1.00335 -0.00011 0.00000 -0.04449 -0.04475 -1.04810 D103 -0.00915 0.00019 0.00000 0.01267 0.01212 0.00297 D104 -0.97573 -0.00001 0.00000 0.05305 0.05277 -0.92295 D105 -1.80302 -0.00001 0.00000 0.04335 0.04402 -1.75900 D106 -1.81833 0.00019 0.00000 0.07074 0.07165 -1.74668 D107 2.68194 0.00002 0.00000 0.01263 0.01318 2.69511 D108 1.78908 -0.00022 0.00000 0.02087 0.01978 1.80885 D109 0.82250 -0.00042 0.00000 0.06125 0.06043 0.88293 D110 -0.00479 -0.00042 0.00000 0.05156 0.05168 0.04688 D111 -0.02010 -0.00022 0.00000 0.07895 0.07931 0.05921 D112 -1.80302 -0.00040 0.00000 0.02084 0.02083 -1.78219 D113 1.78899 0.00021 0.00000 0.05304 0.05171 1.84070 D114 0.82242 0.00001 0.00000 0.09342 0.09236 0.91478 D115 -0.00487 0.00001 0.00000 0.08373 0.08360 0.07873 D116 -0.02018 0.00022 0.00000 0.11112 0.11124 0.09105 D117 -1.80310 0.00004 0.00000 0.05301 0.05276 -1.75034 D118 -2.66912 0.00012 0.00000 0.00469 0.00371 -2.66540 D119 2.64749 -0.00007 0.00000 0.04507 0.04437 2.69186 D120 1.82020 -0.00007 0.00000 0.03538 0.03561 1.85581 D121 1.80489 0.00013 0.00000 0.06277 0.06325 1.86814 D122 0.02197 -0.00005 0.00000 0.00466 0.00477 0.02674 Item Value Threshold Converged? Maximum Force 0.013817 0.000450 NO RMS Force 0.001009 0.000300 NO Maximum Displacement 0.176621 0.001800 NO RMS Displacement 0.039639 0.001200 NO Predicted change in Energy=-8.916019D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.977939 -0.449176 2.688806 2 6 0 2.138050 1.748526 3.306399 3 8 0 1.655215 0.866502 2.341568 4 8 0 1.913385 2.915380 3.270289 5 8 0 1.591491 -1.376162 2.066286 6 6 0 4.676713 1.489253 2.010590 7 6 0 4.669087 -0.029030 1.636135 8 1 0 3.770932 1.976407 1.685699 9 1 0 5.492150 1.972413 1.483855 10 1 0 3.807228 -0.287840 1.039189 11 1 0 5.539147 -0.240714 1.023548 12 6 0 5.589191 -0.535070 3.895227 13 1 0 5.974258 -1.261338 4.584801 14 6 0 5.672527 0.824850 4.211161 15 1 0 6.132505 1.128610 5.131770 16 6 0 4.792037 -0.926735 2.853287 17 1 0 4.581127 -1.968025 2.699109 18 6 0 4.929182 1.719828 3.491040 19 1 0 4.839409 2.736738 3.824949 20 6 0 2.851146 -0.371383 3.889159 21 1 0 2.947563 -1.213647 4.527353 22 6 0 2.945323 0.948974 4.253216 23 1 0 3.151786 1.330630 5.226525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288439 0.000000 3 O 1.398476 1.393555 0.000000 4 O 3.415044 1.188834 2.264304 0.000000 5 O 1.181599 3.405919 2.260395 4.468845 0.000000 6 C 3.391292 2.862019 3.102711 3.355095 4.210974 7 C 2.920089 3.515058 3.222273 4.351311 3.386945 8 H 3.178758 2.311904 2.477562 2.615928 4.016781 9 H 4.434600 3.823843 4.084211 4.109513 5.173714 10 H 2.468515 3.474648 2.767645 4.338786 2.673736 11 H 3.936845 4.553674 4.248298 5.306122 4.237987 12 C 3.808407 4.179940 4.455831 5.080128 4.475943 13 H 4.497217 5.040841 5.311679 5.971901 5.056159 14 C 4.194125 3.763549 4.431243 4.403034 5.108796 15 H 5.071282 4.435307 5.282051 4.945567 6.024275 16 C 2.859066 3.795520 3.649275 4.818960 3.326386 17 H 3.013900 4.488895 4.089419 5.593813 3.112666 18 C 3.749399 2.797380 3.573278 3.251632 4.770247 19 H 4.430449 2.922806 3.979610 2.983484 5.527912 20 C 1.486400 2.311304 2.314660 3.473500 2.432935 21 H 2.214687 3.304619 3.282506 4.438310 2.814639 22 C 2.310418 1.478998 2.307722 2.428537 3.467244 23 H 3.314459 2.211149 3.283004 2.805695 4.443912 6 7 8 9 10 6 C 0.000000 7 C 1.563796 0.000000 8 H 1.078569 2.197935 0.000000 9 H 1.084357 2.169423 1.733017 0.000000 10 H 2.204014 1.079874 2.355017 2.854020 0.000000 11 H 2.170445 1.084932 2.912157 2.260978 1.732631 12 C 2.912449 2.491217 3.807309 3.480173 3.375421 13 H 3.984462 3.452055 4.872621 4.506156 4.267913 14 C 2.505113 2.892536 3.364537 2.964395 3.844324 15 H 3.462826 3.962472 4.262768 3.798598 4.915533 16 C 2.561335 1.517382 3.291527 3.281853 2.160784 17 H 3.526467 2.212996 4.152344 4.223015 2.485413 18 C 1.519421 2.562582 2.160239 2.099887 3.361708 19 H 2.207847 3.531202 2.509210 2.547742 4.239567 20 C 3.213049 2.915173 3.348636 4.272443 3.007224 21 H 4.077956 3.567366 4.350791 5.088102 3.709910 22 C 2.884265 3.282830 2.886069 3.899118 3.550008 23 H 3.562696 4.128169 3.652098 4.460579 4.536830 11 12 13 14 15 11 H 0.000000 12 C 2.887160 0.000000 13 H 3.730083 1.072965 0.000000 14 C 3.363644 1.398622 2.140755 0.000000 15 H 4.370883 2.142909 2.456842 1.073019 0.000000 16 C 2.092067 1.369122 2.123145 2.384772 3.348550 17 H 2.590157 2.121380 2.448684 3.358216 4.232466 18 C 3.210031 2.384019 3.343030 1.368255 2.118849 19 H 4.147614 3.357356 4.224911 2.120981 2.442530 20 C 3.931177 2.742940 3.321109 3.081372 3.815938 21 H 4.465373 2.799687 3.027615 3.417729 3.999418 22 C 4.309761 3.052963 3.764290 2.730351 3.310930 23 H 5.082680 3.345763 3.885416 2.764220 2.989060 16 17 18 19 20 16 C 0.000000 17 H 1.073564 0.000000 18 C 2.725772 3.787949 0.000000 19 H 3.790436 4.844484 1.074086 0.000000 20 C 2.269031 2.637863 2.974878 3.690221 0.000000 21 H 2.507369 2.565170 3.688635 4.435988 1.061130 22 C 2.981348 3.687817 2.260713 2.639521 1.372862 23 H 3.663110 4.394539 2.514462 2.605691 2.185356 21 22 23 21 H 0.000000 22 C 2.179928 0.000000 23 H 2.646487 1.065653 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.418505 1.159382 -0.214606 2 6 0 -1.445150 -1.128881 -0.204974 3 8 0 -1.963647 0.020955 0.387507 4 8 0 -1.822917 -2.218475 0.083823 5 8 0 -1.779579 2.250103 0.061311 6 6 0 0.852252 -0.727536 1.453946 7 6 0 0.980048 0.830617 1.418113 8 1 0 -0.150851 -1.031596 1.708198 9 1 0 1.497802 -1.110690 2.236435 10 1 0 0.071553 1.312567 1.747491 11 1 0 1.755204 1.132285 2.114682 12 6 0 2.323773 0.618099 -0.668847 13 1 0 2.910341 1.092526 -1.431808 14 6 0 2.280806 -0.778325 -0.603297 15 1 0 2.844967 -1.360246 -1.306476 16 6 0 1.421255 1.344834 0.060407 17 1 0 1.325114 2.401721 -0.101727 18 6 0 1.317009 -1.377071 0.161373 19 1 0 1.152626 -2.435969 0.088068 20 6 0 -0.374187 0.683462 -1.159216 21 1 0 -0.063168 1.306408 -1.959967 22 6 0 -0.393336 -0.689214 -1.147213 23 1 0 -0.078234 -1.339868 -1.930141 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2054477 0.9066978 0.6900589 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 825.6499606932 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) = -605.602926549 A.U. after 14 cycles Convg = 0.3927D-08 -V/T = 2.0018 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 0.006759404 0.013537180 0.009872523 2 6 -0.000492360 -0.003090866 0.001496990 3 8 0.000045287 -0.000991758 0.000915060 4 8 -0.002064325 0.005232539 0.000018355 5 8 -0.005815694 -0.014331567 -0.009323872 6 6 -0.000344588 -0.002876238 -0.001041410 7 6 -0.000156702 0.002375996 0.000356766 8 1 0.002627423 0.000464869 -0.001299320 9 1 0.000131321 -0.000306582 -0.000089392 10 1 -0.000146084 0.000243748 0.000582988 11 1 0.000033647 0.000477031 -0.000082052 12 6 0.000952154 -0.000275017 -0.000996440 13 1 -0.000707155 -0.000070759 0.000478813 14 6 0.000814476 -0.000407334 -0.000427608 15 1 -0.000730945 -0.000544452 0.000592387 16 6 0.000116332 -0.000621619 0.001142123 17 1 0.000539437 -0.000337093 -0.000383133 18 6 -0.000101730 0.001268184 -0.001282398 19 1 -0.000004090 0.000023774 0.000148982 20 6 -0.001630965 0.003940023 -0.001622911 21 1 0.000556605 -0.001549162 0.000836222 22 6 0.000154833 -0.001164149 0.001759175 23 1 -0.000536281 -0.000996747 -0.001651848 ------------------------------------------------------------------- Cartesian Forces: Max 0.014331567 RMS 0.003332046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018057668 RMS 0.001310530 Search for a saddle point. Step number 45 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 31 32 41 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.04362 -0.00164 0.00060 0.00418 0.00450 Eigenvalues --- 0.00914 0.01099 0.01152 0.01278 0.01511 Eigenvalues --- 0.01627 0.01739 0.01935 0.02008 0.02262 Eigenvalues --- 0.02462 0.02998 0.03158 0.03215 0.03343 Eigenvalues --- 0.03672 0.04095 0.04221 0.04412 0.04552 Eigenvalues --- 0.05914 0.06298 0.06473 0.07099 0.07345 Eigenvalues --- 0.07691 0.08820 0.09380 0.11262 0.13384 Eigenvalues --- 0.14104 0.14194 0.15086 0.17415 0.18234 Eigenvalues --- 0.19583 0.20503 0.21677 0.23085 0.25009 Eigenvalues --- 0.27539 0.29799 0.30024 0.30979 0.31584 Eigenvalues --- 0.31788 0.33109 0.39954 0.40190 0.40235 Eigenvalues --- 0.40494 0.40877 0.42821 0.47148 0.51340 Eigenvalues --- 0.57428 0.69488 0.79283 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R24 R29 1 0.44833 0.37323 0.29004 0.27924 0.24411 R28 D107 D22 D77 D18 1 0.17440 0.13670 -0.13462 -0.11694 -0.11433 RFO step: Lambda0=1.891691990D-05 Lambda=-1.78700484D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.587 Iteration 1 RMS(Cart)= 0.01937573 RMS(Int)= 0.00061674 Iteration 2 RMS(Cart)= 0.00047683 RMS(Int)= 0.00033423 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00033423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64274 -0.00038 0.00000 0.00325 0.00281 2.64555 R2 2.23290 0.01806 0.00000 -0.00022 -0.00022 2.23268 R3 2.80889 -0.00142 0.00000 -0.00448 -0.00459 2.80430 R4 2.63344 0.00024 0.00000 -0.00159 -0.00176 2.63167 R5 2.24657 0.00420 0.00000 0.00208 0.00107 2.24764 R6 4.36887 0.00077 0.00000 0.16470 0.16498 4.53384 R7 2.79490 0.00025 0.00000 0.00264 0.00262 2.79752 R8 4.94339 0.00210 0.00000 0.18056 0.18092 5.12431 R9 2.95515 -0.00213 0.00000 -0.00017 0.00013 2.95528 R10 2.03820 -0.00001 0.00000 0.00001 0.00053 2.03873 R11 2.04914 0.00001 0.00000 0.00025 0.00025 2.04939 R12 2.87129 -0.00025 0.00000 0.00045 0.00058 2.87187 R13 2.04067 -0.00026 0.00000 -0.00100 -0.00100 2.03966 R14 2.05022 -0.00002 0.00000 0.00009 0.00009 2.05031 R15 2.86744 0.00077 0.00000 -0.00295 -0.00283 2.86461 R16 5.45388 0.00048 0.00000 0.10893 0.10838 5.56226 R17 2.02761 0.00010 0.00000 0.00008 0.00008 2.02769 R18 2.64301 -0.00043 0.00000 -0.00092 -0.00095 2.64206 R19 2.58727 -0.00088 0.00000 0.00001 -0.00004 2.58723 R20 2.02771 0.00004 0.00000 0.00013 0.00013 2.02784 R21 2.58563 0.00086 0.00000 0.00270 0.00271 2.58834 R22 2.02874 0.00000 0.00000 0.00071 0.00083 2.02957 R23 4.28785 0.00012 0.00000 0.03105 0.03084 4.31869 R24 4.73824 0.00027 0.00000 0.00803 0.00807 4.74631 R25 4.98484 0.00038 0.00000 0.04478 0.04461 5.02945 R26 2.02973 0.00003 0.00000 0.00031 0.00012 2.02985 R27 4.27213 0.00038 0.00000 -0.03673 -0.03659 4.23554 R28 4.75164 -0.00015 0.00000 -0.02564 -0.02546 4.72618 R29 4.98797 0.00012 0.00000 -0.04525 -0.04495 4.94302 R30 2.00525 0.00159 0.00000 -0.00019 -0.00015 2.00510 R31 2.59433 -0.00086 0.00000 0.00030 0.00042 2.59475 R32 2.01379 -0.00181 0.00000 -0.00026 -0.00023 2.01357 A1 2.13150 0.00041 0.00000 -0.00191 -0.00189 2.12960 A2 1.86173 -0.00022 0.00000 -0.00023 -0.00028 1.86145 A3 2.28982 -0.00018 0.00000 0.00209 0.00211 2.29192 A4 2.13497 -0.00021 0.00000 0.00348 0.00278 2.13775 A5 1.39158 0.00017 0.00000 0.00989 0.01026 1.40184 A6 1.86521 -0.00082 0.00000 -0.00119 -0.00089 1.86432 A7 2.28260 0.00102 0.00000 -0.00193 -0.00161 2.28100 A8 1.92154 0.00041 0.00000 -0.00026 -0.00036 1.92117 A9 1.94153 0.00020 0.00000 -0.00027 0.00066 1.94219 A10 1.89648 -0.00007 0.00000 -0.00204 -0.00210 1.89438 A11 1.96217 -0.00015 0.00000 0.00439 0.00341 1.96557 A12 1.85871 -0.00010 0.00000 -0.00033 -0.00082 1.85789 A13 1.94389 -0.00008 0.00000 0.00442 0.00438 1.94827 A14 1.85535 0.00020 0.00000 -0.00695 -0.00633 1.84902 A15 1.94868 -0.00028 0.00000 0.00142 0.00162 1.95030 A16 1.89729 -0.00038 0.00000 -0.00065 -0.00061 1.89668 A17 1.96268 0.00057 0.00000 -0.00133 -0.00173 1.96094 A18 1.85580 0.00025 0.00000 -0.00256 -0.00263 1.85317 A19 1.94582 -0.00018 0.00000 -0.00089 -0.00078 1.94504 A20 1.84679 0.00002 0.00000 0.00407 0.00420 1.85099 A21 1.91501 0.00001 0.00000 -0.04885 -0.04881 1.86620 A22 2.18461 0.00081 0.00000 -0.04197 -0.04284 2.14178 A23 0.90938 0.00087 0.00000 -0.02540 -0.02481 0.88457 A24 1.38113 -0.00001 0.00000 -0.03896 -0.03896 1.34217 A25 2.08471 0.00025 0.00000 -0.00107 -0.00100 2.08371 A26 2.09950 -0.00004 0.00000 -0.00194 -0.00193 2.09758 A27 2.07688 -0.00027 0.00000 0.00110 0.00099 2.07787 A28 2.08817 -0.00044 0.00000 -0.00142 -0.00140 2.08677 A29 2.07687 0.00010 0.00000 -0.00156 -0.00161 2.07526 A30 2.09356 0.00030 0.00000 0.00108 0.00110 2.09466 A31 2.08103 -0.00006 0.00000 0.00972 0.00951 2.09054 A32 2.02942 0.00009 0.00000 -0.00458 -0.00435 2.02507 A33 1.72348 -0.00040 0.00000 -0.01267 -0.01287 1.71061 A34 2.14557 -0.00002 0.00000 -0.01336 -0.01356 2.13202 A35 2.09572 -0.00004 0.00000 -0.00112 -0.00116 2.09457 A36 1.65147 0.00025 0.00000 -0.00619 -0.00596 1.64552 A37 1.52371 -0.00002 0.00000 -0.00798 -0.00778 1.51594 A38 1.41049 0.00004 0.00000 0.01107 0.01106 1.42155 A39 2.09881 -0.00004 0.00000 -0.00975 -0.00977 2.08904 A40 2.01827 0.00022 0.00000 0.00199 0.00204 2.02032 A41 1.70211 0.00012 0.00000 0.02435 0.02418 1.72629 A42 2.13123 -0.00027 0.00000 0.02736 0.02717 2.15840 A43 2.09563 -0.00008 0.00000 0.00098 0.00080 2.09644 A44 1.64715 -0.00022 0.00000 -0.00033 -0.00030 1.64685 A45 1.49024 -0.00006 0.00000 -0.00205 -0.00197 1.48827 A46 1.44335 0.00007 0.00000 -0.00731 -0.00726 1.43608 A47 1.69212 -0.00008 0.00000 0.00281 0.00268 1.69480 A48 1.56007 -0.00039 0.00000 0.00323 0.00303 1.56310 A49 2.09154 -0.00044 0.00000 0.00483 0.00463 2.09617 A50 1.88051 0.00057 0.00000 0.00149 0.00173 1.88224 A51 1.87316 0.00013 0.00000 -0.00804 -0.00818 1.86498 A52 1.29876 -0.00012 0.00000 -0.00598 -0.00590 1.29285 A53 2.28733 0.00009 0.00000 -0.01234 -0.01241 2.27492 A54 2.21138 -0.00005 0.00000 0.00215 0.00195 2.21333 A55 1.64970 0.00001 0.00000 0.01417 0.01427 1.66396 A56 1.49237 0.00006 0.00000 0.00876 0.00904 1.50141 A57 1.88885 0.00008 0.00000 -0.00106 -0.00166 1.88720 A58 2.09075 -0.00003 0.00000 -0.00657 -0.00641 2.08433 A59 0.83342 -0.00016 0.00000 -0.01352 -0.01381 0.81961 A60 0.93882 -0.00009 0.00000 -0.01112 -0.01134 0.92748 A61 1.69723 -0.00002 0.00000 0.01070 0.01096 1.70819 A62 2.25185 0.00002 0.00000 -0.00664 -0.00698 2.24487 A63 1.87416 -0.00016 0.00000 0.00820 0.00820 1.88236 A64 2.28843 -0.00016 0.00000 0.01268 0.01264 2.30107 A65 1.33522 0.00010 0.00000 0.00204 0.00199 1.33721 A66 2.21422 -0.00006 0.00000 -0.00414 -0.00410 2.21012 D1 3.04892 0.00000 0.00000 -0.00104 -0.00103 3.04789 D2 -0.10875 0.00010 0.00000 -0.00468 -0.00471 -0.11346 D3 -1.86922 -0.00032 0.00000 -0.00054 -0.00042 -1.86964 D4 -2.26363 -0.00016 0.00000 0.00386 0.00394 -2.25970 D5 2.77019 0.00013 0.00000 0.00988 0.00994 2.78013 D6 0.06340 -0.00006 0.00000 -0.00776 -0.00778 0.05563 D7 1.25427 -0.00019 0.00000 -0.00469 -0.00463 1.24964 D8 0.85986 -0.00004 0.00000 -0.00029 -0.00027 0.85959 D9 -0.38951 0.00025 0.00000 0.00573 0.00574 -0.38377 D10 -3.09629 0.00006 0.00000 -0.01191 -0.01198 -3.10827 D11 -3.05823 -0.00029 0.00000 0.02661 0.02672 -3.03151 D12 1.75037 -0.00012 0.00000 0.00099 0.00076 1.75113 D13 0.11068 -0.00014 0.00000 0.01430 0.01437 0.12505 D14 -1.87088 0.00095 0.00000 0.02639 0.02645 -1.84443 D15 1.85072 -0.00005 0.00000 -0.00531 -0.00540 1.84532 D16 2.23449 -0.00002 0.00000 -0.00264 -0.00269 2.23180 D17 -0.06861 0.00011 0.00000 -0.01926 -0.01931 -0.08792 D18 -2.79811 0.00015 0.00000 0.00708 0.00697 -2.79114 D19 -1.26039 0.00015 0.00000 -0.01917 -0.01924 -1.27962 D20 -0.87661 0.00017 0.00000 -0.01649 -0.01653 -0.89314 D21 3.10347 0.00030 0.00000 -0.03312 -0.03315 3.07032 D22 0.37397 0.00034 0.00000 -0.00677 -0.00687 0.36710 D23 0.09754 -0.00014 0.00000 -0.07543 -0.07546 0.02208 D24 2.13935 -0.00024 0.00000 -0.07814 -0.07811 2.06124 D25 -2.10489 -0.00012 0.00000 -0.07433 -0.07434 -2.17923 D26 -1.94319 -0.00008 0.00000 -0.07364 -0.07357 -2.01675 D27 0.09862 -0.00018 0.00000 -0.07635 -0.07621 0.02241 D28 2.13756 -0.00007 0.00000 -0.07254 -0.07244 2.06512 D29 2.29132 -0.00019 0.00000 -0.06637 -0.06643 2.22489 D30 -1.95006 -0.00029 0.00000 -0.06907 -0.06908 -2.01914 D31 0.08888 -0.00017 0.00000 -0.06526 -0.06531 0.02358 D32 1.50973 -0.00025 0.00000 -0.01243 -0.01281 1.49692 D33 1.94909 0.00025 0.00000 -0.05394 -0.05233 1.89676 D34 1.49895 -0.00017 0.00000 0.00232 0.00197 1.50092 D35 -2.70982 -0.00029 0.00000 -0.01523 -0.01547 -2.72529 D36 -2.27046 0.00022 0.00000 -0.05674 -0.05499 -2.32546 D37 -2.72060 -0.00021 0.00000 -0.00047 -0.00069 -2.72129 D38 -0.69416 -0.00015 0.00000 -0.02142 -0.02124 -0.71540 D39 -0.25481 0.00035 0.00000 -0.06293 -0.06076 -0.31556 D40 -0.70494 -0.00007 0.00000 -0.00666 -0.00646 -0.71140 D41 0.50564 -0.00014 0.00000 0.05170 0.05160 0.55724 D42 -3.03003 0.00009 0.00000 0.03399 0.03396 -2.99607 D43 -1.23203 0.00005 0.00000 0.03942 0.03960 -1.19243 D44 -1.32408 0.00018 0.00000 0.04137 0.04148 -1.28260 D45 2.69813 -0.00005 0.00000 0.05823 0.05864 2.75677 D46 -0.83754 0.00019 0.00000 0.04051 0.04100 -0.79653 D47 0.96046 0.00015 0.00000 0.04595 0.04665 1.00711 D48 0.86841 0.00027 0.00000 0.04790 0.04852 0.91694 D49 -1.56733 -0.00010 0.00000 0.05612 0.05626 -1.51107 D50 1.18019 0.00014 0.00000 0.03840 0.03861 1.21880 D51 2.97819 0.00010 0.00000 0.04383 0.04426 3.02245 D52 2.88614 0.00022 0.00000 0.04578 0.04614 2.93228 D53 -0.63486 0.00003 0.00000 0.04671 0.04685 -0.58801 D54 2.91751 0.00005 0.00000 0.03688 0.03696 2.95447 D55 1.11648 0.00006 0.00000 0.03439 0.03449 1.15097 D56 1.23880 -0.00006 0.00000 0.03308 0.03311 1.27191 D57 -2.83883 0.00010 0.00000 0.04657 0.04667 -2.79216 D58 0.71354 0.00012 0.00000 0.03674 0.03678 0.75031 D59 -1.08750 0.00014 0.00000 0.03425 0.03431 -1.05319 D60 -0.96518 0.00001 0.00000 0.03293 0.03293 -0.93225 D61 1.43400 -0.00011 0.00000 0.04773 0.04779 1.48179 D62 -1.29681 -0.00009 0.00000 0.03790 0.03789 -1.25892 D63 -3.09784 -0.00008 0.00000 0.03541 0.03542 -3.06242 D64 -2.97553 -0.00020 0.00000 0.03410 0.03404 -2.94148 D65 -2.09422 -0.00012 0.00000 -0.01610 -0.01659 -2.11080 D66 -1.57373 -0.00009 0.00000 -0.00541 -0.00570 -1.57943 D67 2.32252 0.00006 0.00000 -0.01944 -0.01967 2.30285 D68 -1.31098 -0.00008 0.00000 -0.01947 -0.01974 -1.33072 D69 0.57981 0.00006 0.00000 0.01778 0.01826 0.59807 D70 1.10031 0.00010 0.00000 0.02846 0.02914 1.12945 D71 -1.28663 0.00024 0.00000 0.01443 0.01518 -1.27145 D72 1.36306 0.00010 0.00000 0.01440 0.01510 1.37816 D73 0.01525 -0.00009 0.00000 -0.00906 -0.00909 0.00616 D74 -2.88988 0.00007 0.00000 -0.00024 -0.00038 -2.89026 D75 2.93331 -0.00043 0.00000 -0.01882 -0.01880 2.91451 D76 0.02817 -0.00026 0.00000 -0.01000 -0.01009 0.01808 D77 -2.75792 -0.00048 0.00000 -0.01501 -0.01522 -2.77314 D78 -0.04292 -0.00047 0.00000 -0.00548 -0.00554 -0.04846 D79 1.73254 -0.00015 0.00000 0.00138 0.00142 1.73396 D80 1.31431 -0.00043 0.00000 0.00284 0.00290 1.31721 D81 0.60914 -0.00018 0.00000 -0.00528 -0.00556 0.60359 D82 -2.95904 -0.00017 0.00000 0.00424 0.00412 -2.95492 D83 -1.18358 0.00015 0.00000 0.01111 0.01108 -1.17250 D84 -1.60181 -0.00013 0.00000 0.01256 0.01256 -1.58925 D85 -0.60420 0.00022 0.00000 -0.01106 -0.01079 -0.61499 D86 2.94889 -0.00010 0.00000 0.00737 0.00750 2.95639 D87 1.16452 0.00022 0.00000 0.01541 0.01540 1.17992 D88 1.57343 -0.00016 0.00000 0.01737 0.01737 1.59081 D89 2.77459 0.00048 0.00000 -0.00186 -0.00169 2.77290 D90 0.04450 0.00017 0.00000 0.01656 0.01660 0.06110 D91 -1.73987 0.00048 0.00000 0.02461 0.02450 -1.71538 D92 -1.33096 0.00011 0.00000 0.02657 0.02647 -1.30449 D93 0.80103 0.00092 0.00000 -0.00344 -0.00312 0.79791 D94 -1.13767 0.00030 0.00000 -0.00409 -0.00394 -1.14162 D95 2.90490 0.00084 0.00000 0.00282 0.00305 2.90795 D96 0.96620 0.00022 0.00000 0.00217 0.00222 0.96842 D97 -0.86277 -0.00007 0.00000 -0.01341 -0.01290 -0.87566 D98 -0.39548 -0.00008 0.00000 -0.00949 -0.00957 -0.40505 D99 1.06929 -0.00002 0.00000 -0.00771 -0.00760 1.06169 D100 -2.98016 0.00000 0.00000 -0.00750 -0.00707 -2.98723 D101 -2.51287 -0.00001 0.00000 -0.00359 -0.00374 -2.51661 D102 -1.04810 0.00005 0.00000 -0.00181 -0.00178 -1.04988 D103 0.00297 -0.00001 0.00000 0.01627 0.01631 0.01927 D104 -0.92295 -0.00014 0.00000 -0.01433 -0.01443 -0.93738 D105 -1.75900 0.00002 0.00000 -0.00245 -0.00234 -1.76134 D106 -1.74668 -0.00009 0.00000 -0.00138 -0.00133 -1.74801 D107 2.69511 -0.00004 0.00000 -0.01312 -0.01303 2.68208 D108 1.80885 0.00018 0.00000 0.01676 0.01670 1.82555 D109 0.88293 0.00005 0.00000 -0.01384 -0.01404 0.86889 D110 0.04688 0.00021 0.00000 -0.00196 -0.00195 0.04493 D111 0.05921 0.00010 0.00000 -0.00088 -0.00095 0.05826 D112 -1.78219 0.00015 0.00000 -0.01263 -0.01264 -1.79483 D113 1.84070 0.00004 0.00000 0.01537 0.01532 1.85602 D114 0.91478 -0.00009 0.00000 -0.01523 -0.01542 0.89936 D115 0.07873 0.00007 0.00000 -0.00335 -0.00333 0.07540 D116 0.09105 -0.00004 0.00000 -0.00228 -0.00233 0.08873 D117 -1.75034 0.00001 0.00000 -0.01402 -0.01402 -1.76436 D118 -2.66540 -0.00011 0.00000 -0.00377 -0.00380 -2.66920 D119 2.69186 -0.00024 0.00000 -0.03437 -0.03454 2.65732 D120 1.85581 -0.00009 0.00000 -0.02249 -0.02245 1.83336 D121 1.86814 -0.00020 0.00000 -0.02141 -0.02144 1.84669 D122 0.02674 -0.00014 0.00000 -0.03316 -0.03314 -0.00640 Item Value Threshold Converged? Maximum Force 0.018058 0.000450 NO RMS Force 0.001311 0.000300 NO Maximum Displacement 0.119337 0.001800 NO RMS Displacement 0.019351 0.001200 NO Predicted change in Energy=-7.081497D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.973646 -0.452230 2.696838 2 6 0 2.124729 1.747058 3.311676 3 8 0 1.645477 0.863269 2.348022 4 8 0 1.875396 2.909871 3.292373 5 8 0 1.588939 -1.379857 2.074412 6 6 0 4.703723 1.488299 2.004372 7 6 0 4.658110 -0.029935 1.632138 8 1 0 3.829106 2.006437 1.643138 9 1 0 5.555300 1.939781 1.507281 10 1 0 3.773485 -0.276144 1.064863 11 1 0 5.502227 -0.255369 0.988846 12 6 0 5.596080 -0.530332 3.891275 13 1 0 5.981087 -1.256295 4.581270 14 6 0 5.662981 0.827893 4.216052 15 1 0 6.102992 1.128492 5.147475 16 6 0 4.805147 -0.925840 2.846076 17 1 0 4.604902 -1.969223 2.688804 18 6 0 4.917507 1.719417 3.491133 19 1 0 4.818467 2.735715 3.824494 20 6 0 2.850443 -0.369376 3.891215 21 1 0 2.962229 -1.210199 4.528670 22 6 0 2.951963 0.952717 4.247752 23 1 0 3.153454 1.334843 5.221786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288606 0.000000 3 O 1.399966 1.392621 0.000000 4 O 3.415851 1.189400 2.265666 0.000000 5 O 1.181484 3.405215 2.260458 4.468473 0.000000 6 C 3.420304 2.902966 3.140322 3.417491 4.234750 7 C 2.918607 3.520877 3.222772 4.375196 3.381968 8 H 3.255466 2.399207 2.563577 2.711669 4.083054 9 H 4.468222 3.880954 4.141550 4.203489 5.203235 10 H 2.435933 3.443822 2.733710 4.326110 2.647567 11 H 3.925159 4.562099 4.239484 5.336561 4.213876 12 C 3.815076 4.191983 4.464416 5.102663 4.481056 13 H 4.500798 5.050099 5.317655 5.989565 5.058712 14 C 4.190217 3.765899 4.430703 4.419685 5.104763 15 H 5.055275 4.424858 5.270362 4.948463 6.009343 16 C 2.874713 3.813897 3.665034 4.847195 3.338501 17 H 3.037242 4.511095 4.110637 5.623171 3.133826 18 C 3.743430 2.798675 3.570136 3.272786 4.763608 19 H 4.419005 2.914902 3.969117 2.995855 5.516391 20 C 1.483972 2.311238 2.313612 3.473152 2.431715 21 H 2.215270 3.305730 3.284559 4.436735 2.817462 22 C 2.310046 1.480383 2.307353 2.429444 3.467296 23 H 3.310731 2.208329 3.279466 2.799425 4.441088 6 7 8 9 10 6 C 0.000000 7 C 1.563865 0.000000 8 H 1.078848 2.198677 0.000000 9 H 1.084490 2.168022 1.732815 0.000000 10 H 2.204831 1.079343 2.355350 2.877659 0.000000 11 H 2.170087 1.084978 2.888460 2.256164 1.730537 12 C 2.903716 2.496775 3.822501 3.433154 3.372694 13 H 3.975532 3.457110 4.889689 4.454840 4.266066 14 C 2.499567 2.902111 3.372232 2.930073 3.836546 15 H 3.459264 3.973315 4.268691 3.769505 4.905846 16 C 2.558675 1.515886 3.316318 3.250675 2.158506 17 H 3.525999 2.209120 4.183438 4.192799 2.488967 18 C 1.519729 2.565810 2.163812 2.095473 3.343327 19 H 2.209537 3.532840 2.503796 2.558497 4.216497 20 C 3.231992 2.913127 3.414105 4.281541 2.974720 21 H 4.084944 3.557940 4.407325 5.076926 3.678118 22 C 2.896250 3.273833 2.943419 3.906640 3.509384 23 H 3.574722 4.124583 3.703278 4.464568 4.501081 11 12 13 14 15 11 H 0.000000 12 C 2.916934 0.000000 13 H 3.759876 1.073008 0.000000 14 C 3.407955 1.398117 2.139724 0.000000 15 H 4.423820 2.141657 2.454111 1.073088 0.000000 16 C 2.093980 1.369103 2.122012 2.385015 3.346807 17 H 2.575334 2.121032 2.446135 3.357957 4.229087 18 C 3.240851 2.383682 3.342822 1.369691 2.120857 19 H 4.177919 3.358006 4.226173 2.122806 2.446109 20 C 3.933026 2.750350 3.326219 3.073978 3.794848 21 H 4.460229 2.793862 3.019668 3.397884 3.964441 22 C 4.310891 3.052518 3.763849 2.714076 3.281674 23 H 5.095419 3.348964 3.888415 2.750678 2.957682 16 17 18 19 20 16 C 0.000000 17 H 1.074002 0.000000 18 C 2.725088 3.787812 0.000000 19 H 3.790048 4.844775 1.074151 0.000000 20 C 2.285352 2.661471 2.965783 3.676841 0.000000 21 H 2.511638 2.580619 3.671818 4.417207 1.061051 22 C 2.987970 3.701386 2.241353 2.615734 1.373082 23 H 3.671890 4.409031 2.500988 2.585950 2.183254 21 22 23 21 H 0.000000 22 C 2.181107 0.000000 23 H 2.644658 1.065533 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410637 1.169537 -0.218744 2 6 0 -1.464034 -1.118286 -0.191681 3 8 0 -1.965619 0.040579 0.395547 4 8 0 -1.868877 -2.201717 0.085723 5 8 0 -1.759648 2.265295 0.052201 6 6 0 0.885698 -0.723746 1.466726 7 6 0 0.988234 0.835716 1.409829 8 1 0 -0.097339 -1.040363 1.778667 9 1 0 1.578256 -1.087683 2.217747 10 1 0 0.066531 1.308368 1.713216 11 1 0 1.742239 1.160356 2.119239 12 6 0 2.332063 0.591589 -0.680246 13 1 0 2.916705 1.055840 -1.450968 14 6 0 2.264546 -0.803445 -0.616604 15 1 0 2.801858 -1.392816 -1.334556 16 6 0 1.446404 1.334265 0.053569 17 1 0 1.367341 2.392661 -0.110833 18 6 0 1.299359 -1.384681 0.162262 19 1 0 1.117370 -2.441234 0.096098 20 6 0 -0.374862 0.675701 -1.159738 21 1 0 -0.050150 1.288211 -1.962995 22 6 0 -0.398575 -0.696834 -1.129075 23 1 0 -0.098831 -1.355491 -1.911179 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2048075 0.9015434 0.6873155 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 824.7510649809 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) = -605.603293117 A.U. after 13 cycles Convg = 0.6616D-08 -V/T = 2.0018 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 0.006864682 0.014001551 0.009550261 2 6 -0.000421739 -0.002279876 0.000684466 3 8 0.000223639 -0.000757466 0.000795726 4 8 -0.000897683 0.003969838 -0.000642172 5 8 -0.006141686 -0.014709842 -0.009401795 6 6 -0.000297664 -0.002308536 -0.001045237 7 6 0.000181222 0.002668183 0.000329665 8 1 0.000751945 0.000252854 -0.000101548 9 1 -0.000078517 -0.000116357 -0.000222159 10 1 -0.000065224 0.000120318 0.000337092 11 1 0.000189408 0.000451209 0.000110343 12 6 0.000511547 -0.000171516 -0.000873739 13 1 -0.000397435 -0.000096286 0.000216176 14 6 0.000158579 -0.000157367 -0.000180882 15 1 -0.000317909 -0.000346179 0.000290906 16 6 -0.000230091 -0.001195996 0.001008900 17 1 0.000203610 -0.000069077 0.000058249 18 6 0.000319816 0.000887221 -0.000834352 19 1 0.000190399 -0.000019479 0.000081313 20 6 -0.000143259 0.003185915 -0.002001066 21 1 0.000040039 -0.001397940 0.000886086 22 6 -0.000279903 -0.001020523 0.002373959 23 1 -0.000363776 -0.000890650 -0.001420193 ------------------------------------------------------------------- Cartesian Forces: Max 0.014709842 RMS 0.003293079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018502080 RMS 0.001307934 Search for a saddle point. Step number 46 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 26 27 28 29 30 31 32 33 34 37 38 39 40 41 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04341 -0.00528 0.00048 0.00304 0.00529 Eigenvalues --- 0.00919 0.00991 0.01132 0.01278 0.01514 Eigenvalues --- 0.01625 0.01710 0.01870 0.01997 0.02240 Eigenvalues --- 0.02496 0.02987 0.03168 0.03224 0.03341 Eigenvalues --- 0.03704 0.04097 0.04262 0.04419 0.04572 Eigenvalues --- 0.05893 0.06259 0.06467 0.07130 0.07345 Eigenvalues --- 0.07708 0.08917 0.09361 0.11225 0.13410 Eigenvalues --- 0.14069 0.14179 0.15053 0.17436 0.18296 Eigenvalues --- 0.19551 0.20654 0.21661 0.23087 0.24946 Eigenvalues --- 0.27597 0.29770 0.30061 0.30983 0.31535 Eigenvalues --- 0.31761 0.33079 0.39954 0.40187 0.40235 Eigenvalues --- 0.40494 0.40877 0.42854 0.47131 0.51309 Eigenvalues --- 0.57412 0.70591 0.81883 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R24 R29 1 -0.45168 -0.36975 -0.29535 -0.27752 -0.23836 R28 D107 D22 D77 D18 1 -0.17273 -0.13836 0.13414 0.11769 0.11624 RFO step: Lambda0=1.116988052D-05 Lambda=-5.33563486D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.621 Iteration 1 RMS(Cart)= 0.02707628 RMS(Int)= 0.00055684 Iteration 2 RMS(Cart)= 0.00051067 RMS(Int)= 0.00026387 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00026387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64555 -0.00027 0.00000 0.00045 0.00046 2.64602 R2 2.23268 0.01850 0.00000 0.03816 0.03816 2.27084 R3 2.80430 -0.00095 0.00000 -0.00873 -0.00869 2.79561 R4 2.63167 0.00015 0.00000 -0.00176 -0.00183 2.62985 R5 2.24764 0.00336 0.00000 0.00282 0.00269 2.25033 R6 4.53384 0.00005 0.00000 -0.06787 -0.06762 4.46622 R7 2.79752 0.00052 0.00000 0.00914 0.00972 2.80724 R8 5.12431 0.00089 0.00000 -0.15535 -0.15507 4.96925 R9 2.95528 -0.00205 0.00000 -0.01360 -0.01351 2.94177 R10 2.03873 0.00001 0.00000 0.00215 0.00259 2.04132 R11 2.04939 -0.00001 0.00000 -0.00038 -0.00038 2.04901 R12 2.87187 -0.00005 0.00000 0.00640 0.00644 2.87831 R13 2.03966 -0.00015 0.00000 -0.00077 -0.00077 2.03890 R14 2.05031 -0.00001 0.00000 -0.00007 -0.00007 2.05024 R15 2.86461 0.00088 0.00000 0.01060 0.01088 2.87549 R16 5.56226 0.00036 0.00000 0.05824 0.05733 5.61958 R17 2.02769 0.00006 0.00000 -0.00003 -0.00003 2.02766 R18 2.64206 -0.00018 0.00000 0.00023 0.00007 2.64213 R19 2.58723 -0.00083 0.00000 -0.00382 -0.00385 2.58338 R20 2.02784 0.00003 0.00000 -0.00006 -0.00006 2.02779 R21 2.58834 0.00044 0.00000 0.00063 0.00051 2.58885 R22 2.02957 -0.00007 0.00000 -0.00241 -0.00237 2.02720 R23 4.31869 -0.00013 0.00000 0.07915 0.07907 4.39776 R24 4.74631 0.00023 0.00000 0.10167 0.10164 4.84795 R25 5.02945 0.00005 0.00000 0.07780 0.07798 5.10743 R26 2.02985 -0.00006 0.00000 0.00076 0.00047 2.03032 R27 4.23554 0.00036 0.00000 -0.07678 -0.07675 4.15879 R28 4.72618 -0.00006 0.00000 -0.03534 -0.03546 4.69073 R29 4.94302 0.00017 0.00000 -0.08045 -0.08046 4.86256 R30 2.00510 0.00150 0.00000 0.00592 0.00599 2.01109 R31 2.59475 -0.00057 0.00000 -0.00273 -0.00264 2.59211 R32 2.01357 -0.00153 0.00000 -0.00422 -0.00408 2.00949 A1 2.12960 0.00041 0.00000 -0.00276 -0.00283 2.12678 A2 1.86145 -0.00022 0.00000 0.00295 0.00305 1.86450 A3 2.29192 -0.00019 0.00000 -0.00003 -0.00009 2.29183 A4 2.13775 -0.00017 0.00000 0.00131 0.00050 2.13825 A5 1.40184 0.00006 0.00000 -0.01494 -0.01508 1.38676 A6 1.86432 -0.00071 0.00000 -0.00243 -0.00254 1.86178 A7 2.28100 0.00087 0.00000 0.00080 0.00151 2.28251 A8 1.92117 0.00045 0.00000 -0.00021 -0.00018 1.92100 A9 1.94219 0.00016 0.00000 -0.00592 -0.00603 1.93615 A10 1.89438 -0.00006 0.00000 -0.00223 -0.00200 1.89238 A11 1.96557 -0.00018 0.00000 0.00361 0.00318 1.96876 A12 1.85789 -0.00011 0.00000 0.00523 0.00526 1.86315 A13 1.94827 0.00000 0.00000 0.00727 0.00761 1.95588 A14 1.84902 0.00019 0.00000 -0.00824 -0.00827 1.84075 A15 1.95030 -0.00026 0.00000 -0.00212 -0.00204 1.94826 A16 1.89668 -0.00037 0.00000 0.00069 0.00093 1.89761 A17 1.96094 0.00063 0.00000 0.00353 0.00298 1.96393 A18 1.85317 0.00025 0.00000 -0.00084 -0.00092 1.85225 A19 1.94504 -0.00026 0.00000 -0.00419 -0.00395 1.94109 A20 1.85099 -0.00001 0.00000 0.00311 0.00320 1.85419 A21 1.86620 0.00007 0.00000 -0.03934 -0.03971 1.82649 A22 2.14178 0.00074 0.00000 -0.03780 -0.03851 2.10327 A23 0.88457 0.00081 0.00000 0.00762 0.00719 0.89175 A24 1.34217 0.00000 0.00000 -0.03239 -0.03219 1.30998 A25 2.08371 0.00021 0.00000 0.00214 0.00196 2.08567 A26 2.09758 -0.00011 0.00000 -0.00404 -0.00421 2.09337 A27 2.07787 -0.00015 0.00000 0.00752 0.00753 2.08540 A28 2.08677 -0.00033 0.00000 0.00117 0.00112 2.08789 A29 2.07526 0.00008 0.00000 -0.00258 -0.00260 2.07266 A30 2.09466 0.00023 0.00000 0.00487 0.00482 2.09947 A31 2.09054 -0.00028 0.00000 0.00071 0.00031 2.09085 A32 2.02507 0.00030 0.00000 0.01793 0.01831 2.04338 A33 1.71061 -0.00037 0.00000 -0.03220 -0.03221 1.67840 A34 2.13202 -0.00001 0.00000 -0.04303 -0.04293 2.08908 A35 2.09457 -0.00003 0.00000 -0.00535 -0.00593 2.08864 A36 1.64552 0.00026 0.00000 -0.00514 -0.00507 1.64045 A37 1.51594 0.00009 0.00000 0.00988 0.00969 1.52563 A38 1.42155 -0.00005 0.00000 -0.00198 -0.00178 1.41977 A39 2.08904 -0.00001 0.00000 -0.01352 -0.01378 2.07525 A40 2.02032 0.00022 0.00000 0.00007 0.00032 2.02064 A41 1.72629 0.00003 0.00000 0.02311 0.02299 1.74928 A42 2.15840 -0.00031 0.00000 0.02635 0.02616 2.18457 A43 2.09644 -0.00014 0.00000 0.00126 0.00077 2.09720 A44 1.64685 -0.00014 0.00000 0.01233 0.01264 1.65949 A45 1.48827 0.00001 0.00000 0.00856 0.00881 1.49708 A46 1.43608 0.00008 0.00000 -0.00474 -0.00483 1.43126 A47 1.69480 -0.00012 0.00000 -0.00432 -0.00435 1.69046 A48 1.56310 -0.00033 0.00000 0.01253 0.01247 1.57558 A49 2.09617 -0.00040 0.00000 -0.00033 -0.00039 2.09578 A50 1.88224 0.00046 0.00000 0.00128 0.00121 1.88345 A51 1.86498 0.00016 0.00000 -0.01708 -0.01712 1.84786 A52 1.29285 -0.00008 0.00000 0.00800 0.00815 1.30100 A53 2.27492 0.00014 0.00000 -0.02550 -0.02568 2.24924 A54 2.21333 -0.00004 0.00000 0.00115 0.00133 2.21466 A55 1.66396 -0.00012 0.00000 -0.05219 -0.05197 1.61199 A56 1.50141 0.00001 0.00000 -0.05341 -0.05288 1.44853 A57 1.88720 0.00002 0.00000 -0.00062 -0.00076 1.88644 A58 2.08433 0.00006 0.00000 0.00368 0.00423 2.08856 A59 0.81961 -0.00007 0.00000 -0.00305 -0.00317 0.81644 A60 0.92748 0.00000 0.00000 0.00123 0.00129 0.92877 A61 1.70819 -0.00008 0.00000 -0.00257 -0.00279 1.70539 A62 2.24487 0.00008 0.00000 0.01973 0.01960 2.26446 A63 1.88236 -0.00017 0.00000 0.01905 0.01865 1.90102 A64 2.30107 -0.00019 0.00000 0.02656 0.02610 2.32717 A65 1.33721 0.00010 0.00000 0.01678 0.01663 1.35384 A66 2.21012 -0.00004 0.00000 0.00004 -0.00040 2.20971 D1 3.04789 -0.00009 0.00000 -0.00846 -0.00835 3.03954 D2 -0.11346 0.00004 0.00000 -0.00104 -0.00103 -0.11449 D3 -1.86964 -0.00021 0.00000 0.03150 0.03155 -1.83809 D4 -2.25970 -0.00011 0.00000 0.03369 0.03393 -2.22576 D5 2.78013 0.00010 0.00000 0.01652 0.01669 2.79682 D6 0.05563 0.00003 0.00000 0.01169 0.01170 0.06732 D7 1.24964 -0.00006 0.00000 0.03983 0.03979 1.28944 D8 0.85959 0.00005 0.00000 0.04202 0.04217 0.90176 D9 -0.38377 0.00025 0.00000 0.02486 0.02493 -0.35883 D10 -3.10827 0.00019 0.00000 0.02003 0.01993 -3.08834 D11 -3.03151 -0.00036 0.00000 -0.02977 -0.02959 -3.06111 D12 1.75113 0.00000 0.00000 0.03822 0.03830 1.78943 D13 0.12505 -0.00014 0.00000 -0.00975 -0.00973 0.11532 D14 -1.84443 0.00079 0.00000 -0.01594 -0.01527 -1.85970 D15 1.84532 -0.00005 0.00000 0.01722 0.01727 1.86258 D16 2.23180 -0.00002 0.00000 0.02494 0.02573 2.25753 D17 -0.08792 0.00018 0.00000 0.01699 0.01695 -0.07097 D18 -2.79114 0.00008 0.00000 0.01090 0.01100 -2.78015 D19 -1.27962 0.00022 0.00000 0.03950 0.03941 -1.24022 D20 -0.89314 0.00024 0.00000 0.04721 0.04787 -0.84527 D21 3.07032 0.00044 0.00000 0.03927 0.03909 3.10942 D22 0.36710 0.00035 0.00000 0.03318 0.03314 0.40024 D23 0.02208 -0.00006 0.00000 -0.06776 -0.06781 -0.04573 D24 2.06124 -0.00013 0.00000 -0.06959 -0.06955 1.99169 D25 -2.17923 -0.00001 0.00000 -0.06324 -0.06324 -2.24248 D26 -2.01675 0.00002 0.00000 -0.06938 -0.06955 -2.08631 D27 0.02241 -0.00005 0.00000 -0.07121 -0.07129 -0.04889 D28 2.06512 0.00007 0.00000 -0.06486 -0.06498 2.00014 D29 2.22489 -0.00007 0.00000 -0.05992 -0.05996 2.16493 D30 -2.01914 -0.00014 0.00000 -0.06175 -0.06169 -2.08083 D31 0.02358 -0.00002 0.00000 -0.05540 -0.05539 -0.03181 D32 1.49692 -0.00018 0.00000 0.02787 0.02744 1.52436 D33 1.89676 0.00024 0.00000 0.04179 0.04132 1.93808 D34 1.50092 -0.00015 0.00000 0.01421 0.01390 1.51482 D35 -2.72529 -0.00023 0.00000 0.02511 0.02489 -2.70040 D36 -2.32546 0.00019 0.00000 0.03903 0.03878 -2.28668 D37 -2.72129 -0.00020 0.00000 0.01145 0.01135 -2.70994 D38 -0.71540 -0.00008 0.00000 0.02203 0.02200 -0.69340 D39 -0.31556 0.00035 0.00000 0.03595 0.03589 -0.27968 D40 -0.71140 -0.00004 0.00000 0.00837 0.00847 -0.70293 D41 0.55724 -0.00017 0.00000 0.04799 0.04787 0.60511 D42 -2.99607 -0.00002 0.00000 0.01770 0.01762 -2.97845 D43 -1.19243 -0.00003 0.00000 0.02292 0.02292 -1.16951 D44 -1.28260 0.00007 0.00000 0.02679 0.02679 -1.25581 D45 2.75677 -0.00009 0.00000 0.04875 0.04845 2.80522 D46 -0.79653 0.00006 0.00000 0.01846 0.01820 -0.77833 D47 1.00711 0.00005 0.00000 0.02369 0.02350 1.03060 D48 0.91694 0.00014 0.00000 0.02755 0.02737 0.94431 D49 -1.51107 -0.00012 0.00000 0.05389 0.05375 -1.45733 D50 1.21880 0.00003 0.00000 0.02360 0.02350 1.24230 D51 3.02245 0.00002 0.00000 0.02883 0.02879 3.05124 D52 2.93228 0.00012 0.00000 0.03270 0.03267 2.96494 D53 -0.58801 -0.00002 0.00000 0.04712 0.04700 -0.54100 D54 2.95447 0.00001 0.00000 0.01353 0.01323 2.96769 D55 1.15097 -0.00001 0.00000 0.02179 0.02183 1.17280 D56 1.27191 -0.00013 0.00000 0.02798 0.02782 1.29972 D57 -2.79216 0.00004 0.00000 0.05053 0.05054 -2.74162 D58 0.75031 0.00007 0.00000 0.01694 0.01676 0.76708 D59 -1.05319 0.00005 0.00000 0.02519 0.02537 -1.02782 D60 -0.93225 -0.00007 0.00000 0.03139 0.03135 -0.90090 D61 1.48179 -0.00013 0.00000 0.05185 0.05180 1.53359 D62 -1.25892 -0.00010 0.00000 0.01827 0.01803 -1.24089 D63 -3.06242 -0.00012 0.00000 0.02652 0.02663 -3.03579 D64 -2.94148 -0.00024 0.00000 0.03271 0.03262 -2.90886 D65 -2.11080 -0.00009 0.00000 0.04604 0.04660 -2.06420 D66 -1.57943 -0.00013 0.00000 0.05572 0.05633 -1.52310 D67 2.30285 0.00007 0.00000 0.01700 0.01774 2.32059 D68 -1.33072 -0.00002 0.00000 0.04726 0.04787 -1.28285 D69 0.59807 0.00001 0.00000 0.00723 0.00724 0.60531 D70 1.12945 -0.00003 0.00000 0.01690 0.01696 1.14641 D71 -1.27145 0.00016 0.00000 -0.02181 -0.02163 -1.29308 D72 1.37816 0.00008 0.00000 0.00844 0.00850 1.38666 D73 0.00616 -0.00006 0.00000 -0.00003 -0.00005 0.00611 D74 -2.89026 -0.00003 0.00000 -0.01644 -0.01641 -2.90667 D75 2.91451 -0.00027 0.00000 0.02628 0.02633 2.94084 D76 0.01808 -0.00024 0.00000 0.00986 0.00997 0.02806 D77 -2.77314 -0.00033 0.00000 0.00532 0.00534 -2.76780 D78 -0.04846 -0.00028 0.00000 0.04566 0.04561 -0.00285 D79 1.73396 0.00001 0.00000 0.04589 0.04588 1.77983 D80 1.31721 -0.00028 0.00000 0.05023 0.05032 1.36753 D81 0.60359 -0.00016 0.00000 -0.02206 -0.02201 0.58158 D82 -2.95492 -0.00011 0.00000 0.01829 0.01826 -2.93666 D83 -1.17250 0.00018 0.00000 0.01852 0.01853 -1.15397 D84 -1.58925 -0.00011 0.00000 0.02286 0.02297 -1.56628 D85 -0.61499 0.00017 0.00000 -0.02299 -0.02279 -0.63778 D86 2.95639 -0.00007 0.00000 0.00913 0.00912 2.96551 D87 1.17992 0.00013 0.00000 0.00866 0.00856 1.18847 D88 1.59081 -0.00019 0.00000 0.00973 0.00958 1.60038 D89 2.77290 0.00029 0.00000 -0.03894 -0.03872 2.73418 D90 0.06110 0.00004 0.00000 -0.00682 -0.00681 0.05429 D91 -1.71538 0.00024 0.00000 -0.00729 -0.00737 -1.72275 D92 -1.30449 -0.00008 0.00000 -0.00622 -0.00635 -1.31084 D93 0.79791 0.00085 0.00000 -0.02551 -0.02550 0.77241 D94 -1.14162 0.00036 0.00000 -0.02099 -0.02104 -1.16266 D95 2.90795 0.00055 0.00000 -0.03137 -0.03123 2.87672 D96 0.96842 0.00006 0.00000 -0.02685 -0.02677 0.94165 D97 -0.87566 0.00006 0.00000 -0.00957 -0.00917 -0.88483 D98 -0.40505 -0.00002 0.00000 -0.00237 -0.00233 -0.40737 D99 1.06169 0.00001 0.00000 -0.02585 -0.02607 1.03562 D100 -2.98723 0.00010 0.00000 -0.00272 -0.00255 -2.98978 D101 -2.51661 0.00002 0.00000 0.00449 0.00429 -2.51232 D102 -1.04988 0.00004 0.00000 -0.01900 -0.01946 -1.06934 D103 0.01927 -0.00010 0.00000 -0.01732 -0.01729 0.00198 D104 -0.93738 0.00000 0.00000 0.02787 0.02757 -0.90982 D105 -1.76134 0.00009 0.00000 0.03398 0.03413 -1.72721 D106 -1.74801 -0.00004 0.00000 0.04642 0.04709 -1.70093 D107 2.68208 0.00003 0.00000 -0.00951 -0.00933 2.67275 D108 1.82555 0.00001 0.00000 -0.02855 -0.02854 1.79701 D109 0.86889 0.00011 0.00000 0.01664 0.01632 0.88521 D110 0.04493 0.00020 0.00000 0.02275 0.02289 0.06782 D111 0.05826 0.00007 0.00000 0.03519 0.03584 0.09410 D112 -1.79483 0.00014 0.00000 -0.02075 -0.02057 -1.81540 D113 1.85602 -0.00005 0.00000 -0.01258 -0.01294 1.84308 D114 0.89936 0.00006 0.00000 0.03261 0.03192 0.93128 D115 0.07540 0.00014 0.00000 0.03872 0.03849 0.11389 D116 0.08873 0.00002 0.00000 0.05116 0.05144 0.14017 D117 -1.76436 0.00009 0.00000 -0.00478 -0.00497 -1.76933 D118 -2.66920 -0.00008 0.00000 -0.02211 -0.02219 -2.69140 D119 2.65732 0.00003 0.00000 0.02308 0.02266 2.67999 D120 1.83336 0.00011 0.00000 0.02919 0.02923 1.86259 D121 1.84669 -0.00001 0.00000 0.04163 0.04218 1.88887 D122 -0.00640 0.00006 0.00000 -0.01431 -0.01423 -0.02063 Item Value Threshold Converged? Maximum Force 0.018502 0.000450 NO RMS Force 0.001308 0.000300 NO Maximum Displacement 0.196967 0.001800 NO RMS Displacement 0.027135 0.001200 NO Predicted change in Energy=-1.052133D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.976674 -0.441869 2.693306 2 6 0 2.173736 1.755726 3.298382 3 8 0 1.688134 0.879824 2.332105 4 8 0 1.979626 2.929767 3.253517 5 8 0 1.563216 -1.376690 2.061492 6 6 0 4.686051 1.481492 2.011098 7 6 0 4.639282 -0.028749 1.636456 8 1 0 3.822729 2.002243 1.623325 9 1 0 5.556136 1.924730 1.539744 10 1 0 3.735682 -0.278129 1.102206 11 1 0 5.459059 -0.245233 0.959556 12 6 0 5.610599 -0.518172 3.887828 13 1 0 6.033137 -1.238350 4.561709 14 6 0 5.646553 0.839483 4.219960 15 1 0 6.100828 1.148241 5.141783 16 6 0 4.833367 -0.934989 2.843295 17 1 0 4.651981 -1.982722 2.701374 18 6 0 4.870927 1.713608 3.505049 19 1 0 4.754072 2.728359 3.838147 20 6 0 2.834237 -0.379375 3.897145 21 1 0 2.924759 -1.228528 4.532214 22 6 0 2.955304 0.937620 4.261008 23 1 0 3.141300 1.310701 5.239263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287875 0.000000 3 O 1.400211 1.391655 0.000000 4 O 3.417861 1.190825 2.266327 0.000000 5 O 1.201677 3.422669 2.276113 4.487750 0.000000 6 C 3.391968 2.836200 3.074500 3.311471 4.233656 7 C 2.894319 3.467747 3.165234 4.294353 3.385231 8 H 3.244450 2.363422 2.513700 2.629611 4.088347 9 H 4.443427 3.816019 4.084251 4.091276 5.207208 10 H 2.377503 3.376305 2.654423 4.242932 2.616616 11 H 3.895069 4.501921 4.167675 5.239212 4.203814 12 C 3.825979 4.162942 4.445266 5.047236 4.522595 13 H 4.536541 5.045341 5.323236 5.959490 5.123516 14 C 4.176188 3.708000 4.385738 4.330086 5.122895 15 H 5.052933 4.380550 5.238148 4.870697 6.037665 16 C 2.902819 3.810603 3.667063 4.821666 3.391195 17 H 3.087323 4.524833 4.137017 5.619510 3.212039 18 C 3.698879 2.705425 3.493016 3.146733 4.751289 19 H 4.367487 2.809893 3.883969 2.842517 5.494497 20 C 1.479374 2.313749 2.312679 3.477792 2.445354 21 H 2.213431 3.315441 3.288596 4.451939 2.824928 22 C 2.306164 1.485529 2.308620 2.436316 3.483075 23 H 3.302991 2.213876 3.278553 2.813191 4.450916 6 7 8 9 10 6 C 0.000000 7 C 1.556717 0.000000 8 H 1.080219 2.189031 0.000000 9 H 1.084290 2.160105 1.737151 0.000000 10 H 2.196714 1.078938 2.340777 2.891034 0.000000 11 H 2.164454 1.084940 2.858201 2.248284 1.729584 12 C 2.894055 2.500333 3.831049 3.388840 3.366396 13 H 3.964567 3.458767 4.901167 4.400555 4.262451 14 C 2.492751 2.905669 3.379475 2.893008 3.823725 15 H 3.451642 3.976020 4.277686 3.724823 4.893529 16 C 2.560006 1.521644 3.337221 3.224846 2.160502 17 H 3.532480 2.225359 4.210676 4.175532 2.510494 18 C 1.523136 2.565366 2.173226 2.092010 3.321061 19 H 2.213009 3.530193 2.509996 2.563549 4.190640 20 C 3.232524 2.914076 3.437946 4.274924 2.938459 21 H 4.099070 3.572740 4.439128 5.081541 3.650453 22 C 2.890220 3.264647 2.973755 3.891529 3.473480 23 H 3.582802 4.125323 3.744006 4.460370 4.471343 11 12 13 14 15 11 H 0.000000 12 C 2.944866 0.000000 13 H 3.780391 1.072992 0.000000 14 C 3.441221 1.398153 2.140942 0.000000 15 H 4.454734 2.142349 2.457007 1.073058 0.000000 16 C 2.101363 1.367068 2.117646 2.388562 3.351022 17 H 2.589242 2.114599 2.433625 3.355610 4.225835 18 C 3.265347 2.382115 3.343848 1.369959 2.123957 19 H 4.198278 3.357986 4.230169 2.123712 2.451529 20 C 3.941715 2.779845 3.378231 3.082035 3.814885 21 H 4.489257 2.851942 3.108534 3.432540 4.013480 22 C 4.309004 3.051095 3.781312 2.693350 3.273293 23 H 5.109680 3.356872 3.914008 2.745417 2.965586 16 17 18 19 20 16 C 0.000000 17 H 1.072748 0.000000 18 C 2.730273 3.789022 0.000000 19 H 3.796859 4.847366 1.074397 0.000000 20 C 2.327193 2.702736 2.946595 3.653390 0.000000 21 H 2.565423 2.627562 3.674071 4.414189 1.064221 22 C 3.007274 3.720157 2.200737 2.573155 1.371688 23 H 3.694168 4.423762 2.482225 2.563964 2.179891 21 22 23 21 H 0.000000 22 C 2.183273 0.000000 23 H 2.644710 1.063375 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.436666 1.136045 -0.226811 2 6 0 -1.401151 -1.151411 -0.201211 3 8 0 -1.941019 -0.014227 0.392135 4 8 0 -1.739663 -2.252625 0.100123 5 8 0 -1.839920 2.233723 0.049807 6 6 0 0.858829 -0.710252 1.454658 7 6 0 0.928306 0.844435 1.416039 8 1 0 -0.115578 -1.045096 1.779134 9 1 0 1.572395 -1.067056 2.188959 10 1 0 -0.018853 1.291378 1.675346 11 1 0 1.635636 1.180232 2.167051 12 6 0 2.333540 0.634216 -0.641335 13 1 0 2.951796 1.112822 -1.376186 14 6 0 2.264311 -0.761708 -0.603443 15 1 0 2.833818 -1.340321 -1.305100 16 6 0 1.439830 1.372153 0.083652 17 1 0 1.363359 2.428820 -0.084852 18 6 0 1.275382 -1.352623 0.137925 19 1 0 1.098209 -2.409212 0.056930 20 6 0 -0.393805 0.689256 -1.176216 21 1 0 -0.091276 1.325031 -1.974234 22 6 0 -0.369399 -0.682135 -1.161453 23 1 0 -0.059741 -1.319417 -1.954391 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2006527 0.9152043 0.6942909 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 826.3501604106 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) = -605.602374551 A.U. after 14 cycles Convg = 0.3746D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006336078 -0.014254904 -0.008327704 2 6 -0.001804603 -0.000752638 0.002046795 3 8 -0.000335051 -0.002234452 0.001037698 4 8 -0.001337685 0.000682239 0.000467429 5 8 0.006666441 0.015111283 0.009868718 6 6 -0.000265026 -0.000158014 -0.000309854 7 6 -0.000081747 -0.003350042 0.000749653 8 1 0.002710286 0.000470216 0.000638824 9 1 -0.000476998 0.000495054 -0.000328761 10 1 0.000815517 -0.000386435 -0.000354448 11 1 0.000340589 0.000068735 0.000365035 12 6 0.003230166 -0.000753704 -0.000612143 13 1 -0.001093455 0.000179954 0.001085179 14 6 0.001358219 -0.001717583 -0.000227650 15 1 -0.001283423 -0.000465880 0.000797450 16 6 -0.002775648 0.003658415 0.001023686 17 1 0.000039034 -0.000339781 -0.001969073 18 6 0.001843225 0.001997699 -0.001891642 19 1 0.000375129 -0.000122407 -0.000321428 20 6 -0.000893914 -0.000692137 -0.001619672 21 1 0.000926849 0.000564603 -0.000863831 22 6 -0.001540399 0.002039636 -0.001488090 23 1 -0.000081426 -0.000039856 0.000233828 ------------------------------------------------------------------- Cartesian Forces: Max 0.015111283 RMS 0.003393095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019237981 RMS 0.001382132 Search for a saddle point. Step number 47 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 30 32 40 41 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04345 0.00030 0.00154 0.00338 0.00582 Eigenvalues --- 0.00932 0.01068 0.01141 0.01298 0.01516 Eigenvalues --- 0.01636 0.01742 0.01929 0.02011 0.02239 Eigenvalues --- 0.02505 0.02985 0.03169 0.03222 0.03339 Eigenvalues --- 0.03707 0.04097 0.04264 0.04409 0.04567 Eigenvalues --- 0.05873 0.06251 0.06469 0.07170 0.07334 Eigenvalues --- 0.07727 0.08908 0.09360 0.11195 0.13390 Eigenvalues --- 0.14163 0.14206 0.15051 0.17393 0.18280 Eigenvalues --- 0.19572 0.20624 0.21656 0.23031 0.24850 Eigenvalues --- 0.27586 0.29720 0.30104 0.31004 0.31541 Eigenvalues --- 0.31743 0.33078 0.39954 0.40190 0.40236 Eigenvalues --- 0.40494 0.40877 0.42866 0.47129 0.51351 Eigenvalues --- 0.57397 0.70802 0.83204 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R24 R29 1 -0.45170 -0.36929 -0.29715 -0.28039 -0.23690 R28 D107 D22 D77 D18 1 -0.17198 -0.13714 0.13443 0.11735 0.11700 RFO step: Lambda0=4.527219394D-06 Lambda=-2.01735455D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02625222 RMS(Int)= 0.00056819 Iteration 2 RMS(Cart)= 0.00048157 RMS(Int)= 0.00029147 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00029147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64602 -0.00146 0.00000 -0.00632 -0.00634 2.63967 R2 2.27084 -0.01924 0.00000 -0.01582 -0.01582 2.25502 R3 2.79561 -0.00190 0.00000 0.00197 0.00204 2.79765 R4 2.62985 0.00036 0.00000 0.00531 0.00519 2.63504 R5 2.25033 0.00053 0.00000 0.00071 0.00043 2.25076 R6 4.46622 0.00163 0.00000 0.09590 0.09585 4.56207 R7 2.80724 -0.00101 0.00000 -0.00607 -0.00553 2.80171 R8 4.96925 0.00170 0.00000 0.14881 0.14956 5.11881 R9 2.94177 0.00146 0.00000 0.00282 0.00300 2.94476 R10 2.04132 0.00009 0.00000 -0.00271 -0.00229 2.03903 R11 2.04901 -0.00004 0.00000 0.00056 0.00056 2.04957 R12 2.87831 -0.00071 0.00000 -0.00568 -0.00575 2.87256 R13 2.03890 -0.00042 0.00000 0.00028 0.00028 2.03918 R14 2.05024 0.00002 0.00000 -0.00010 -0.00010 2.05014 R15 2.87549 -0.00203 0.00000 -0.00622 -0.00584 2.86965 R16 5.61958 -0.00063 0.00000 -0.02292 -0.02388 5.59570 R17 2.02766 0.00013 0.00000 0.00025 0.00025 2.02791 R18 2.64213 -0.00058 0.00000 -0.00090 -0.00111 2.64102 R19 2.58338 0.00087 0.00000 0.00423 0.00418 2.58757 R20 2.02779 0.00001 0.00000 0.00016 0.00016 2.02794 R21 2.58885 0.00170 0.00000 0.00114 0.00100 2.58984 R22 2.02720 0.00044 0.00000 0.00177 0.00184 2.02904 R23 4.39776 0.00020 0.00000 -0.08957 -0.08971 4.30805 R24 4.84795 -0.00064 0.00000 -0.10097 -0.10091 4.74703 R25 5.10743 0.00030 0.00000 -0.08307 -0.08291 5.02452 R26 2.03032 -0.00022 0.00000 -0.00043 -0.00075 2.02957 R27 4.15879 0.00080 0.00000 0.07790 0.07793 4.23672 R28 4.69073 0.00033 0.00000 0.04145 0.04126 4.73198 R29 4.86256 0.00031 0.00000 0.08152 0.08152 4.94408 R30 2.01109 -0.00076 0.00000 -0.00151 -0.00146 2.00963 R31 2.59211 0.00062 0.00000 0.00264 0.00275 2.59487 R32 2.00949 -0.00013 0.00000 -0.00044 -0.00029 2.00919 A1 2.12678 -0.00028 0.00000 0.00416 0.00408 2.13086 A2 1.86450 0.00006 0.00000 -0.00181 -0.00167 1.86283 A3 2.29183 0.00022 0.00000 -0.00239 -0.00246 2.28937 A4 2.13825 0.00030 0.00000 -0.00249 -0.00333 2.13492 A5 1.38676 0.00062 0.00000 0.02434 0.02392 1.41068 A6 1.86178 -0.00050 0.00000 -0.00066 -0.00068 1.86110 A7 2.28251 0.00020 0.00000 0.00362 0.00439 2.28690 A8 1.92100 0.00044 0.00000 0.00204 0.00205 1.92304 A9 1.93615 0.00029 0.00000 0.00879 0.00863 1.94479 A10 1.89238 0.00010 0.00000 0.00136 0.00157 1.89395 A11 1.96876 -0.00007 0.00000 -0.00260 -0.00279 1.96597 A12 1.86315 0.00003 0.00000 -0.00678 -0.00662 1.85653 A13 1.95588 -0.00031 0.00000 -0.00812 -0.00799 1.94789 A14 1.84075 -0.00004 0.00000 0.00724 0.00712 1.84787 A15 1.94826 0.00029 0.00000 0.00147 0.00152 1.94977 A16 1.89761 0.00006 0.00000 -0.00259 -0.00237 1.89524 A17 1.96393 -0.00019 0.00000 0.00103 0.00058 1.96451 A18 1.85225 -0.00010 0.00000 0.00234 0.00227 1.85451 A19 1.94109 -0.00019 0.00000 0.00031 0.00048 1.94156 A20 1.85419 0.00013 0.00000 -0.00280 -0.00269 1.85150 A21 1.82649 0.00030 0.00000 0.02844 0.02784 1.85433 A22 2.10327 0.00045 0.00000 0.03533 0.03431 2.13758 A23 0.89175 -0.00010 0.00000 -0.00749 -0.00767 0.88409 A24 1.30998 0.00038 0.00000 0.02300 0.02317 1.33315 A25 2.08567 -0.00003 0.00000 -0.00178 -0.00204 2.08363 A26 2.09337 0.00050 0.00000 0.00276 0.00250 2.09586 A27 2.08540 -0.00055 0.00000 -0.00714 -0.00715 2.07825 A28 2.08789 -0.00014 0.00000 -0.00336 -0.00345 2.08445 A29 2.07266 0.00013 0.00000 0.00313 0.00314 2.07580 A30 2.09947 -0.00006 0.00000 -0.00345 -0.00352 2.09595 A31 2.09085 0.00084 0.00000 -0.00315 -0.00343 2.08742 A32 2.04338 -0.00156 0.00000 -0.01546 -0.01513 2.02825 A33 1.67840 0.00036 0.00000 0.02994 0.02985 1.70825 A34 2.08908 0.00023 0.00000 0.04181 0.04184 2.13092 A35 2.08864 0.00057 0.00000 0.00608 0.00538 2.09401 A36 1.64045 0.00014 0.00000 0.00540 0.00556 1.64601 A37 1.52563 -0.00013 0.00000 -0.00899 -0.00912 1.51651 A38 1.41977 0.00041 0.00000 0.00347 0.00361 1.42338 A39 2.07525 -0.00003 0.00000 0.01130 0.01110 2.08635 A40 2.02064 -0.00015 0.00000 0.00134 0.00160 2.02224 A41 1.74928 -0.00001 0.00000 -0.01754 -0.01772 1.73155 A42 2.18457 -0.00006 0.00000 -0.02205 -0.02221 2.16235 A43 2.09720 0.00040 0.00000 -0.00049 -0.00099 2.09621 A44 1.65949 -0.00028 0.00000 -0.01589 -0.01557 1.64392 A45 1.49708 -0.00022 0.00000 -0.01150 -0.01132 1.48575 A46 1.43126 -0.00003 0.00000 0.00605 0.00598 1.43724 A47 1.69046 0.00055 0.00000 0.00432 0.00420 1.69466 A48 1.57558 -0.00010 0.00000 -0.01361 -0.01375 1.56182 A49 2.09578 -0.00023 0.00000 -0.00400 -0.00412 2.09166 A50 1.88345 0.00026 0.00000 0.00105 0.00098 1.88443 A51 1.84786 -0.00008 0.00000 0.02161 0.02150 1.86936 A52 1.30100 0.00008 0.00000 -0.00423 -0.00411 1.29689 A53 2.24924 0.00004 0.00000 0.03039 0.03017 2.27940 A54 2.21466 -0.00009 0.00000 -0.00364 -0.00349 2.21117 A55 1.61199 0.00067 0.00000 0.04904 0.04915 1.66114 A56 1.44853 0.00051 0.00000 0.05147 0.05193 1.50046 A57 1.88644 -0.00025 0.00000 -0.00073 -0.00084 1.88560 A58 2.08856 -0.00010 0.00000 -0.00065 0.00000 2.08856 A59 0.81644 -0.00015 0.00000 -0.00200 -0.00198 0.81446 A60 0.92877 -0.00029 0.00000 -0.00603 -0.00589 0.92288 A61 1.70539 -0.00014 0.00000 0.00304 0.00278 1.70817 A62 2.26446 -0.00030 0.00000 -0.01996 -0.02009 2.24437 A63 1.90102 -0.00022 0.00000 -0.02165 -0.02192 1.87909 A64 2.32717 -0.00030 0.00000 -0.02916 -0.02953 2.29765 A65 1.35384 -0.00004 0.00000 -0.01274 -0.01297 1.34088 A66 2.20971 0.00025 0.00000 -0.00058 -0.00109 2.20863 D1 3.03954 0.00001 0.00000 0.00526 0.00543 3.04497 D2 -0.11449 0.00005 0.00000 0.00228 0.00227 -0.11222 D3 -1.83809 -0.00020 0.00000 -0.03279 -0.03262 -1.87071 D4 -2.22576 -0.00009 0.00000 -0.03511 -0.03473 -2.26049 D5 2.79682 -0.00016 0.00000 -0.02263 -0.02236 2.77446 D6 0.06732 -0.00001 0.00000 -0.00759 -0.00753 0.05979 D7 1.28944 -0.00016 0.00000 -0.03609 -0.03611 1.25333 D8 0.90176 -0.00005 0.00000 -0.03842 -0.03822 0.86355 D9 -0.35883 -0.00012 0.00000 -0.02593 -0.02585 -0.38468 D10 -3.08834 0.00003 0.00000 -0.01089 -0.01102 -3.09935 D11 -3.06111 -0.00018 0.00000 0.01656 0.01653 -3.04458 D12 1.78943 -0.00052 0.00000 -0.03835 -0.03824 1.75119 D13 0.11532 -0.00009 0.00000 0.00375 0.00370 0.11902 D14 -1.85970 0.00074 0.00000 0.03009 0.03087 -1.82884 D15 1.86258 0.00009 0.00000 -0.01358 -0.01346 1.84913 D16 2.25753 -0.00007 0.00000 -0.02218 -0.02133 2.23620 D17 -0.07097 0.00012 0.00000 -0.00829 -0.00819 -0.07916 D18 -2.78015 0.00025 0.00000 -0.00412 -0.00394 -2.78409 D19 -1.24022 0.00018 0.00000 -0.02766 -0.02760 -1.26782 D20 -0.84527 0.00003 0.00000 -0.03626 -0.03548 -0.88074 D21 3.10942 0.00021 0.00000 -0.02237 -0.02233 3.08708 D22 0.40024 0.00034 0.00000 -0.01820 -0.01809 0.38215 D23 -0.04573 0.00037 0.00000 0.05028 0.05034 0.00461 D24 1.99169 0.00045 0.00000 0.05240 0.05253 2.04422 D25 -2.24248 0.00054 0.00000 0.04788 0.04803 -2.19445 D26 -2.08631 0.00011 0.00000 0.05269 0.05251 -2.03379 D27 -0.04889 0.00019 0.00000 0.05481 0.05470 0.00581 D28 2.00014 0.00028 0.00000 0.05029 0.05020 2.05033 D29 2.16493 0.00013 0.00000 0.04444 0.04437 2.20931 D30 -2.08083 0.00022 0.00000 0.04655 0.04656 -2.03427 D31 -0.03181 0.00030 0.00000 0.04203 0.04206 0.01025 D32 1.52436 -0.00041 0.00000 -0.03523 -0.03560 1.48876 D33 1.93808 -0.00053 0.00000 -0.05491 -0.05556 1.88252 D34 1.51482 -0.00021 0.00000 -0.01532 -0.01570 1.49913 D35 -2.70040 -0.00012 0.00000 -0.03283 -0.03297 -2.73338 D36 -2.28668 -0.00024 0.00000 -0.05252 -0.05293 -2.33961 D37 -2.70994 0.00008 0.00000 -0.01292 -0.01307 -2.72301 D38 -0.69340 -0.00031 0.00000 -0.03238 -0.03243 -0.72583 D39 -0.27968 -0.00043 0.00000 -0.05206 -0.05239 -0.33207 D40 -0.70293 -0.00011 0.00000 -0.01247 -0.01253 -0.71547 D41 0.60511 -0.00056 0.00000 -0.03764 -0.03768 0.56743 D42 -2.97845 0.00004 0.00000 -0.00987 -0.00991 -2.98836 D43 -1.16951 -0.00021 0.00000 -0.01171 -0.01176 -1.18127 D44 -1.25581 -0.00015 0.00000 -0.01374 -0.01378 -1.26959 D45 2.80522 -0.00048 0.00000 -0.03447 -0.03476 2.77046 D46 -0.77833 0.00012 0.00000 -0.00671 -0.00699 -0.78533 D47 1.03060 -0.00013 0.00000 -0.00854 -0.00884 1.02176 D48 0.94431 -0.00007 0.00000 -0.01057 -0.01086 0.93344 D49 -1.45733 -0.00062 0.00000 -0.04241 -0.04253 -1.49986 D50 1.24230 -0.00002 0.00000 -0.01464 -0.01476 1.22754 D51 3.05124 -0.00028 0.00000 -0.01648 -0.01661 3.03463 D52 2.96494 -0.00022 0.00000 -0.01851 -0.01863 2.94631 D53 -0.54100 -0.00053 0.00000 -0.03821 -0.03830 -0.57931 D54 2.96769 -0.00022 0.00000 -0.00286 -0.00316 2.96453 D55 1.17280 0.00001 0.00000 -0.01472 -0.01472 1.15808 D56 1.29972 0.00009 0.00000 -0.02150 -0.02173 1.27800 D57 -2.74162 -0.00062 0.00000 -0.04123 -0.04116 -2.78279 D58 0.76708 -0.00030 0.00000 -0.00588 -0.00603 0.76105 D59 -1.02782 -0.00007 0.00000 -0.01773 -0.01758 -1.04540 D60 -0.90090 0.00001 0.00000 -0.02451 -0.02459 -0.92549 D61 1.53359 -0.00048 0.00000 -0.04258 -0.04257 1.49103 D62 -1.24089 -0.00017 0.00000 -0.00723 -0.00743 -1.24832 D63 -3.03579 0.00006 0.00000 -0.01908 -0.01898 -3.05477 D64 -2.90886 0.00014 0.00000 -0.02586 -0.02599 -2.93486 D65 -2.06420 -0.00050 0.00000 -0.05299 -0.05236 -2.11656 D66 -1.52310 -0.00044 0.00000 -0.06086 -0.06024 -1.58334 D67 2.32059 -0.00035 0.00000 -0.02051 -0.01973 2.30086 D68 -1.28285 -0.00064 0.00000 -0.05477 -0.05404 -1.33689 D69 0.60531 -0.00003 0.00000 -0.00057 -0.00062 0.60469 D70 1.14641 0.00002 0.00000 -0.00844 -0.00850 1.13791 D71 -1.29308 0.00011 0.00000 0.03191 0.03201 -1.26107 D72 1.38666 -0.00018 0.00000 -0.00235 -0.00230 1.38436 D73 0.00611 -0.00003 0.00000 -0.00216 -0.00220 0.00391 D74 -2.90667 0.00032 0.00000 0.01617 0.01617 -2.89050 D75 2.94084 -0.00042 0.00000 -0.03546 -0.03545 2.90539 D76 0.02806 -0.00007 0.00000 -0.01714 -0.01709 0.01097 D77 -2.76780 -0.00013 0.00000 -0.01078 -0.01082 -2.77862 D78 -0.00285 -0.00090 0.00000 -0.05163 -0.05168 -0.05453 D79 1.77983 -0.00078 0.00000 -0.04831 -0.04829 1.73155 D80 1.36753 -0.00059 0.00000 -0.05389 -0.05380 1.31372 D81 0.58158 0.00033 0.00000 0.02323 0.02323 0.60481 D82 -2.93666 -0.00044 0.00000 -0.01763 -0.01763 -2.95429 D83 -1.15397 -0.00032 0.00000 -0.01431 -0.01424 -1.16821 D84 -1.56628 -0.00013 0.00000 -0.01988 -0.01975 -1.58603 D85 -0.63778 0.00044 0.00000 0.02306 0.02318 -0.61460 D86 2.96551 -0.00004 0.00000 -0.00660 -0.00663 2.95889 D87 1.18847 0.00025 0.00000 -0.00417 -0.00433 1.18415 D88 1.60038 0.00021 0.00000 -0.00679 -0.00694 1.59344 D89 2.73418 0.00080 0.00000 0.04149 0.04165 2.77583 D90 0.05429 0.00032 0.00000 0.01183 0.01184 0.06613 D91 -1.72275 0.00062 0.00000 0.01426 0.01414 -1.70861 D92 -1.31084 0.00057 0.00000 0.01164 0.01153 -1.29931 D93 0.77241 0.00003 0.00000 0.03189 0.03187 0.80428 D94 -1.16266 -0.00043 0.00000 0.02413 0.02401 -1.13866 D95 2.87672 0.00096 0.00000 0.03392 0.03410 2.91082 D96 0.94165 0.00050 0.00000 0.02616 0.02624 0.96789 D97 -0.88483 -0.00015 0.00000 0.00955 0.01013 -0.87470 D98 -0.40737 -0.00015 0.00000 -0.00121 -0.00123 -0.40860 D99 1.03562 -0.00020 0.00000 0.02374 0.02353 1.05914 D100 -2.98978 -0.00004 0.00000 0.00567 0.00598 -2.98380 D101 -2.51232 -0.00004 0.00000 -0.00508 -0.00537 -2.51770 D102 -1.06934 -0.00009 0.00000 0.01986 0.01938 -1.04995 D103 0.00198 -0.00003 0.00000 0.00977 0.00969 0.01168 D104 -0.90982 -0.00077 0.00000 -0.03491 -0.03513 -0.94495 D105 -1.72721 -0.00060 0.00000 -0.03676 -0.03661 -1.76382 D106 -1.70093 -0.00037 0.00000 -0.05077 -0.05002 -1.75095 D107 2.67275 -0.00029 0.00000 0.00521 0.00543 2.67818 D108 1.79701 0.00066 0.00000 0.02353 0.02341 1.82043 D109 0.88521 -0.00009 0.00000 -0.02115 -0.02141 0.86380 D110 0.06782 0.00008 0.00000 -0.02301 -0.02290 0.04493 D111 0.09410 0.00031 0.00000 -0.03702 -0.03630 0.05780 D112 -1.81540 0.00039 0.00000 0.01896 0.01914 -1.79626 D113 1.84308 0.00011 0.00000 0.00867 0.00819 1.85127 D114 0.93128 -0.00064 0.00000 -0.03602 -0.03664 0.89464 D115 0.11389 -0.00047 0.00000 -0.03787 -0.03812 0.07577 D116 0.14017 -0.00024 0.00000 -0.05188 -0.05153 0.08864 D117 -1.76933 -0.00016 0.00000 0.00410 0.00392 -1.76542 D118 -2.69140 0.00017 0.00000 0.02612 0.02590 -2.66550 D119 2.67999 -0.00058 0.00000 -0.01857 -0.01893 2.66106 D120 1.86259 -0.00040 0.00000 -0.02042 -0.02041 1.84219 D121 1.88887 -0.00018 0.00000 -0.03443 -0.03382 1.85506 D122 -0.02063 -0.00010 0.00000 0.02155 0.02163 0.00100 Item Value Threshold Converged? Maximum Force 0.019238 0.000450 NO RMS Force 0.001382 0.000300 NO Maximum Displacement 0.187818 0.001800 NO RMS Displacement 0.026183 0.001200 NO Predicted change in Energy=-1.204065D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.977337 -0.456066 2.702061 2 6 0 2.125247 1.745870 3.309642 3 8 0 1.645208 0.854476 2.350819 4 8 0 1.880238 2.910942 3.275300 5 8 0 1.587288 -1.397151 2.080608 6 6 0 4.709373 1.490400 2.003186 7 6 0 4.652555 -0.022221 1.632979 8 1 0 3.843368 2.018938 1.635845 9 1 0 5.568926 1.933190 1.511833 10 1 0 3.761517 -0.263248 1.074067 11 1 0 5.490179 -0.250770 0.982495 12 6 0 5.596324 -0.529239 3.888487 13 1 0 5.980112 -1.256424 4.578054 14 6 0 5.660662 0.827750 4.216566 15 1 0 6.096068 1.124120 5.151563 16 6 0 4.802724 -0.924642 2.845038 17 1 0 4.604936 -1.968061 2.686823 18 6 0 4.916441 1.721266 3.491309 19 1 0 4.817621 2.736955 3.826105 20 6 0 2.854872 -0.369250 3.891238 21 1 0 2.963249 -1.211364 4.531568 22 6 0 2.951980 0.952504 4.250491 23 1 0 3.151165 1.331016 5.223882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289007 0.000000 3 O 1.396855 1.394403 0.000000 4 O 3.416837 1.191051 2.266927 0.000000 5 O 1.193307 3.417383 2.268523 4.480266 0.000000 6 C 3.426541 2.906853 3.148707 3.411777 4.253394 7 C 2.913409 3.510645 3.213725 4.357340 3.389198 8 H 3.277885 2.414145 2.588255 2.708757 4.117933 9 H 4.474897 3.889232 4.154887 4.203836 5.221889 10 H 2.422982 3.422239 2.712594 4.296524 2.650685 11 H 3.916518 4.552466 4.228201 5.318370 4.213384 12 C 3.809203 4.190412 4.459866 5.100994 4.482640 13 H 4.492452 5.048031 5.311108 5.989414 5.055090 14 C 4.184351 3.763590 4.427821 4.417837 5.109293 15 H 5.045890 4.421161 5.265646 4.948366 6.009715 16 C 2.867545 3.810035 3.657789 4.841256 3.338659 17 H 3.031607 4.508885 4.103609 5.619160 3.130437 18 C 3.741927 2.797207 3.571135 3.268106 4.774711 19 H 4.418832 2.915109 3.972958 2.993640 5.529253 20 C 1.480455 2.311783 2.309477 3.476917 2.437566 21 H 2.211242 3.307655 3.280334 4.443482 2.816911 22 C 2.309034 1.482604 2.307816 2.436208 3.477306 23 H 3.306224 2.211092 3.278641 2.812187 4.446209 6 7 8 9 10 6 C 0.000000 7 C 1.558302 0.000000 8 H 1.079007 2.195705 0.000000 9 H 1.084584 2.162879 1.732133 0.000000 10 H 2.199312 1.079085 2.351736 2.877969 0.000000 11 H 2.164057 1.084886 2.879310 2.248573 1.731131 12 C 2.901721 2.497015 3.826285 3.422396 3.370197 13 H 3.973634 3.458197 4.893900 4.443470 4.264561 14 C 2.498621 2.900630 3.373664 2.923353 3.830447 15 H 3.459677 3.972186 4.270320 3.765649 4.899071 16 C 2.559269 1.518552 3.323729 3.245259 2.158215 17 H 3.526928 2.213402 4.192935 4.186841 2.493737 18 C 1.520095 2.561791 2.163987 2.094988 3.333947 19 H 2.211029 3.528470 2.502390 2.562489 4.205982 20 C 3.234535 2.907203 3.430359 4.281226 2.961367 21 H 4.091600 3.559442 4.426586 5.079032 3.672936 22 C 2.903126 3.270078 2.961119 3.912850 3.496151 23 H 3.581383 4.120681 3.718386 4.470738 4.487223 11 12 13 14 15 11 H 0.000000 12 C 2.921233 0.000000 13 H 3.765556 1.073123 0.000000 14 C 3.413427 1.397568 2.139277 0.000000 15 H 4.431540 2.139790 2.451398 1.073142 0.000000 16 C 2.096608 1.369282 2.121241 2.384959 3.345180 17 H 2.576330 2.120626 2.444236 3.357266 4.226110 18 C 3.242260 2.384274 3.343508 1.370486 2.122392 19 H 4.179108 3.358316 4.226569 2.123261 2.447959 20 C 3.926789 2.746118 3.320530 3.067753 3.784697 21 H 4.461393 2.794983 3.017557 3.396064 3.956442 22 C 4.309306 3.052730 3.762478 2.711765 3.275160 23 H 5.095331 3.350020 3.887786 2.750553 2.953048 16 17 18 19 20 16 C 0.000000 17 H 1.073720 0.000000 18 C 2.726065 3.788848 0.000000 19 H 3.790779 4.845655 1.074000 0.000000 20 C 2.279720 2.658860 2.963152 3.674934 0.000000 21 H 2.512022 2.582791 3.673882 4.418777 1.063448 22 C 2.987345 3.702300 2.241976 2.616292 1.373145 23 H 3.670768 4.408404 2.504058 2.589889 2.180512 21 22 23 21 H 0.000000 22 C 2.182076 0.000000 23 H 2.641648 1.063220 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414854 1.161078 -0.215539 2 6 0 -1.455890 -1.127494 -0.197902 3 8 0 -1.964951 0.029399 0.391009 4 8 0 -1.851108 -2.214224 0.087446 5 8 0 -1.775263 2.265302 0.057913 6 6 0 0.895926 -0.731227 1.463942 7 6 0 0.975524 0.824290 1.415601 8 1 0 -0.078562 -1.066324 1.783845 9 1 0 1.601165 -1.089288 2.206070 10 1 0 0.044804 1.281156 1.714699 11 1 0 1.720139 1.154913 2.131991 12 6 0 2.326639 0.611988 -0.673538 13 1 0 2.906558 1.087458 -1.441141 14 6 0 2.267662 -0.783449 -0.623813 15 1 0 2.805794 -1.360223 -1.351397 16 6 0 1.433307 1.342433 0.063579 17 1 0 1.348622 2.401460 -0.091874 18 6 0 1.307887 -1.379307 0.152085 19 1 0 1.134249 -2.436508 0.076907 20 6 0 -0.376263 0.679269 -1.154121 21 1 0 -0.058975 1.300627 -1.956719 22 6 0 -0.393629 -0.693658 -1.136784 23 1 0 -0.091065 -1.340629 -1.924388 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2021963 0.9026613 0.6874086 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 824.5308545838 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) = -605.603527442 A.U. after 13 cycles Convg = 0.9170D-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 -0.001394374 -0.002918374 -0.001747259 2 6 -0.000117616 -0.000183695 0.000185954 3 8 -0.000000778 -0.000371924 0.000131848 4 8 -0.000203615 0.000095910 0.000134893 5 8 0.001332302 0.003122613 0.001975080 6 6 -0.000053498 -0.000068963 0.000111659 7 6 -0.000129000 -0.000601179 -0.000009698 8 1 0.000462900 0.000159950 0.000112353 9 1 -0.000098152 0.000096682 -0.000088555 10 1 0.000127764 -0.000058036 -0.000119483 11 1 0.000055024 0.000004038 0.000077174 12 6 0.000362102 -0.000257115 -0.000003723 13 1 -0.000138514 0.000038278 0.000145620 14 6 0.000190511 -0.000264663 -0.000118470 15 1 -0.000159278 -0.000049885 0.000088732 16 6 -0.000388256 0.000720346 0.000197832 17 1 -0.000086011 -0.000044359 -0.000296397 18 6 0.000280096 0.000407130 -0.000284965 19 1 0.000119802 0.000043310 0.000041507 20 6 0.000293978 -0.000181535 0.000064607 21 1 0.000125175 0.000140564 -0.000137750 22 6 -0.000537723 0.000115804 -0.000602072 23 1 -0.000042841 0.000055103 0.000141116 ------------------------------------------------------------------- Cartesian Forces: Max 0.003122613 RMS 0.000685041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003926671 RMS 0.000274495 Search for a saddle point. Step number 48 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 26 27 28 29 30 31 32 33 34 36 37 38 39 40 41 44 45 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04339 -0.00803 0.00153 0.00426 0.00584 Eigenvalues --- 0.00937 0.01054 0.01126 0.01309 0.01517 Eigenvalues --- 0.01627 0.01735 0.01926 0.02010 0.02222 Eigenvalues --- 0.02511 0.02988 0.03171 0.03222 0.03338 Eigenvalues --- 0.03713 0.04096 0.04273 0.04426 0.04569 Eigenvalues --- 0.05904 0.06279 0.06475 0.07133 0.07351 Eigenvalues --- 0.07788 0.08938 0.09364 0.11273 0.13444 Eigenvalues --- 0.14043 0.14194 0.15043 0.17439 0.18322 Eigenvalues --- 0.19567 0.20716 0.21676 0.23101 0.24968 Eigenvalues --- 0.27673 0.29771 0.30081 0.31012 0.31534 Eigenvalues --- 0.31772 0.33079 0.39955 0.40187 0.40236 Eigenvalues --- 0.40494 0.40877 0.42907 0.47135 0.51297 Eigenvalues --- 0.57419 0.71072 0.85040 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R24 R29 1 -0.45042 -0.36833 -0.29254 -0.27344 -0.23778 R28 D107 D22 D18 D77 1 -0.16990 -0.14107 0.13935 0.12023 0.11525 RFO step: Lambda0=7.286362451D-09 Lambda=-8.03572045D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.876 Iteration 1 RMS(Cart)= 0.03643838 RMS(Int)= 0.00154518 Iteration 2 RMS(Cart)= 0.00135568 RMS(Int)= 0.00071008 Iteration 3 RMS(Cart)= 0.00000232 RMS(Int)= 0.00071007 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63967 -0.00027 0.00000 -0.00336 -0.00378 2.63590 R2 2.25502 -0.00393 0.00000 -0.03369 -0.03369 2.22133 R3 2.79765 -0.00022 0.00000 -0.00640 -0.00672 2.79093 R4 2.63504 0.00004 0.00000 0.00013 0.00017 2.63521 R5 2.25076 0.00008 0.00000 -0.00424 -0.00297 2.24779 R6 4.56207 0.00020 0.00000 0.14666 0.14728 4.70935 R7 2.80171 -0.00020 0.00000 0.00199 0.00268 2.80440 R8 5.11881 0.00023 0.00000 -0.05623 -0.05639 5.06242 R9 2.94476 0.00032 0.00000 0.01058 0.01126 2.95602 R10 2.03903 -0.00003 0.00000 0.00443 0.00507 2.04410 R11 2.04957 0.00000 0.00000 0.00064 0.00064 2.05021 R12 2.87256 -0.00012 0.00000 -0.00898 -0.00925 2.86332 R13 2.03918 -0.00003 0.00000 -0.00210 -0.00210 2.03707 R14 2.05014 0.00000 0.00000 -0.00020 -0.00020 2.04994 R15 2.86965 -0.00023 0.00000 -0.00721 -0.00670 2.86295 R16 5.59570 -0.00009 0.00000 0.17852 0.17665 5.77235 R17 2.02791 0.00002 0.00000 0.00010 0.00010 2.02801 R18 2.64102 -0.00006 0.00000 0.00382 0.00391 2.64493 R19 2.58757 0.00008 0.00000 -0.00245 -0.00242 2.58514 R20 2.02794 0.00000 0.00000 0.00025 0.00025 2.02819 R21 2.58984 0.00023 0.00000 -0.00189 -0.00184 2.58801 R22 2.02904 0.00010 0.00000 0.00305 0.00353 2.03257 R23 4.30805 -0.00004 0.00000 0.00266 0.00206 4.31010 R24 4.74703 -0.00013 0.00000 0.04233 0.04256 4.78959 R25 5.02452 -0.00001 0.00000 -0.00301 -0.00339 5.02112 R26 2.02957 0.00000 0.00000 -0.00183 -0.00206 2.02750 R27 4.23672 0.00012 0.00000 0.04913 0.04929 4.28601 R28 4.73198 0.00009 0.00000 0.03910 0.03929 4.77128 R29 4.94408 0.00011 0.00000 0.03636 0.03699 4.98106 R30 2.00963 -0.00015 0.00000 -0.00068 -0.00045 2.00917 R31 2.59487 -0.00003 0.00000 -0.00468 -0.00523 2.58964 R32 2.00919 0.00008 0.00000 0.00148 0.00173 2.01093 A1 2.13086 -0.00005 0.00000 0.00045 0.00058 2.13143 A2 1.86283 0.00002 0.00000 -0.00259 -0.00292 1.85991 A3 2.28937 0.00003 0.00000 0.00234 0.00247 2.29184 A4 2.13492 0.00007 0.00000 -0.00120 0.00007 2.13499 A5 1.41068 0.00009 0.00000 0.07335 0.07316 1.48384 A6 1.86110 -0.00005 0.00000 -0.00143 -0.00227 1.85884 A7 2.28690 -0.00002 0.00000 0.00218 0.00154 2.28844 A8 1.92304 0.00002 0.00000 0.00277 0.00313 1.92617 A9 1.94479 0.00002 0.00000 0.01486 0.01714 1.96193 A10 1.89395 0.00002 0.00000 -0.00276 -0.00320 1.89075 A11 1.96597 0.00002 0.00000 0.00295 0.00144 1.96741 A12 1.85653 -0.00001 0.00000 -0.00306 -0.00337 1.85316 A13 1.94789 -0.00004 0.00000 -0.00167 -0.00320 1.94469 A14 1.84787 -0.00001 0.00000 -0.01231 -0.01098 1.83689 A15 1.94977 0.00006 0.00000 0.00377 0.00446 1.95424 A16 1.89524 0.00004 0.00000 -0.00177 -0.00169 1.89356 A17 1.96451 -0.00010 0.00000 -0.00460 -0.00584 1.95866 A18 1.85451 -0.00004 0.00000 -0.00491 -0.00513 1.84939 A19 1.94156 0.00003 0.00000 0.00086 0.00086 1.94242 A20 1.85150 0.00002 0.00000 0.00668 0.00744 1.85894 A21 1.85433 0.00002 0.00000 -0.06702 -0.06796 1.78637 A22 2.13758 0.00003 0.00000 -0.02937 -0.03286 2.10472 A23 0.88409 -0.00003 0.00000 -0.01489 -0.01529 0.86879 A24 1.33315 0.00005 0.00000 -0.04689 -0.04691 1.28624 A25 2.08363 0.00000 0.00000 -0.00244 -0.00229 2.08134 A26 2.09586 0.00009 0.00000 0.00012 0.00015 2.09601 A27 2.07825 -0.00010 0.00000 -0.00111 -0.00142 2.07683 A28 2.08445 -0.00003 0.00000 -0.00340 -0.00331 2.08113 A29 2.07580 0.00005 0.00000 -0.00009 -0.00034 2.07546 A30 2.09595 -0.00003 0.00000 0.00189 0.00205 2.09800 A31 2.08742 0.00017 0.00000 0.01596 0.01570 2.10312 A32 2.02825 -0.00023 0.00000 -0.01543 -0.01474 2.01351 A33 1.70825 0.00007 0.00000 -0.00933 -0.01037 1.69788 A34 2.13092 0.00005 0.00000 -0.01269 -0.01375 2.11717 A35 2.09401 0.00004 0.00000 0.00519 0.00480 2.09881 A36 1.64601 0.00000 0.00000 -0.00026 0.00035 1.64636 A37 1.51651 -0.00005 0.00000 -0.00727 -0.00663 1.50988 A38 1.42338 0.00006 0.00000 0.00685 0.00680 1.43018 A39 2.08635 -0.00002 0.00000 -0.00719 -0.00706 2.07929 A40 2.02224 0.00001 0.00000 0.00086 0.00112 2.02336 A41 1.73155 -0.00001 0.00000 0.01646 0.01556 1.74711 A42 2.16235 0.00000 0.00000 0.01243 0.01156 2.17391 A43 2.09621 0.00004 0.00000 0.00599 0.00575 2.10196 A44 1.64392 -0.00005 0.00000 -0.01082 -0.01060 1.63333 A45 1.48575 -0.00004 0.00000 -0.00346 -0.00310 1.48265 A46 1.43724 -0.00001 0.00000 -0.00534 -0.00523 1.43200 A47 1.69466 0.00005 0.00000 0.00380 0.00359 1.69825 A48 1.56182 -0.00003 0.00000 -0.00965 -0.00974 1.55208 A49 2.09166 -0.00001 0.00000 -0.01212 -0.01228 2.07938 A50 1.88443 0.00002 0.00000 0.00485 0.00483 1.88926 A51 1.86936 0.00002 0.00000 -0.00014 -0.00050 1.86886 A52 1.29689 0.00003 0.00000 0.02794 0.02830 1.32520 A53 2.27940 0.00004 0.00000 0.00184 0.00143 2.28083 A54 2.21117 -0.00003 0.00000 -0.00591 -0.00610 2.20507 A55 1.66114 0.00008 0.00000 -0.01354 -0.01399 1.64715 A56 1.50046 0.00008 0.00000 -0.00363 -0.00382 1.49664 A57 1.88560 -0.00001 0.00000 -0.00167 -0.00206 1.88354 A58 2.08856 -0.00002 0.00000 0.01161 0.01157 2.10013 A59 0.81446 -0.00003 0.00000 -0.03058 -0.03048 0.78398 A60 0.92288 -0.00004 0.00000 -0.03496 -0.03463 0.88824 A61 1.70817 0.00001 0.00000 0.03018 0.02937 1.73753 A62 2.24437 -0.00006 0.00000 -0.03973 -0.03953 2.20484 A63 1.87909 -0.00002 0.00000 -0.00191 -0.00181 1.87728 A64 2.29765 -0.00003 0.00000 -0.00515 -0.00520 2.29245 A65 1.34088 -0.00003 0.00000 -0.00449 -0.00462 1.33625 A66 2.20863 0.00002 0.00000 -0.00086 -0.00046 2.20817 D1 3.04497 0.00001 0.00000 -0.01569 -0.01535 3.02961 D2 -0.11222 -0.00001 0.00000 -0.00355 -0.00366 -0.11588 D3 -1.87071 -0.00003 0.00000 0.02905 0.02975 -1.84096 D4 -2.26049 -0.00002 0.00000 0.03242 0.03317 -2.22733 D5 2.77446 -0.00003 0.00000 0.00314 0.00363 2.77810 D6 0.05979 0.00002 0.00000 0.03163 0.03188 0.09168 D7 1.25333 -0.00004 0.00000 0.04268 0.04290 1.29623 D8 0.86355 -0.00004 0.00000 0.04604 0.04632 0.90987 D9 -0.38468 -0.00005 0.00000 0.01677 0.01679 -0.36790 D10 -3.09935 0.00000 0.00000 0.04526 0.04504 -3.05431 D11 -3.04458 0.00001 0.00000 -0.04265 -0.04291 -3.08749 D12 1.75119 -0.00004 0.00000 0.02108 0.01931 1.77050 D13 0.11902 0.00000 0.00000 -0.02362 -0.02358 0.09544 D14 -1.82884 0.00011 0.00000 0.09004 0.08660 -1.74223 D15 1.84913 0.00002 0.00000 0.03634 0.03628 1.88541 D16 2.23620 0.00001 0.00000 0.03669 0.03653 2.27273 D17 -0.07916 0.00002 0.00000 0.04392 0.04392 -0.03524 D18 -2.78409 0.00003 0.00000 0.02620 0.02561 -2.75848 D19 -1.26782 0.00001 0.00000 0.05773 0.05800 -1.20981 D20 -0.88074 0.00000 0.00000 0.05808 0.05825 -0.82249 D21 3.08708 0.00000 0.00000 0.06531 0.06564 -3.13046 D22 0.38215 0.00002 0.00000 0.04758 0.04732 0.42948 D23 0.00461 0.00006 0.00000 -0.10314 -0.10239 -0.09779 D24 2.04422 0.00007 0.00000 -0.10805 -0.10713 1.93709 D25 -2.19445 0.00005 0.00000 -0.10366 -0.10247 -2.29692 D26 -2.03379 0.00005 0.00000 -0.10625 -0.10619 -2.13998 D27 0.00581 0.00006 0.00000 -0.11117 -0.11092 -0.10511 D28 2.05033 0.00004 0.00000 -0.10678 -0.10627 1.94407 D29 2.20931 0.00003 0.00000 -0.09106 -0.09150 2.11780 D30 -2.03427 0.00004 0.00000 -0.09597 -0.09623 -2.13051 D31 0.01025 0.00003 0.00000 -0.09158 -0.09158 -0.08133 D32 1.48876 -0.00006 0.00000 -0.06839 -0.06667 1.42209 D33 1.88252 -0.00008 0.00000 -0.10256 -0.10315 1.77937 D34 1.49913 -0.00003 0.00000 -0.02246 -0.02253 1.47659 D35 -2.73338 -0.00003 0.00000 -0.06549 -0.06324 -2.79661 D36 -2.33961 -0.00005 0.00000 -0.09966 -0.09971 -2.43933 D37 -2.72301 0.00001 0.00000 -0.01956 -0.01910 -2.74210 D38 -0.72583 -0.00007 0.00000 -0.08274 -0.07977 -0.80560 D39 -0.33207 -0.00009 0.00000 -0.11691 -0.11624 -0.44831 D40 -0.71547 -0.00004 0.00000 -0.03681 -0.03563 -0.75109 D41 0.56743 -0.00007 0.00000 0.06251 0.06223 0.62966 D42 -2.98836 0.00000 0.00000 0.06318 0.06321 -2.92514 D43 -1.18127 0.00000 0.00000 0.06724 0.06730 -1.11397 D44 -1.26959 0.00000 0.00000 0.06400 0.06386 -1.20572 D45 2.77046 -0.00006 0.00000 0.08349 0.08392 2.85438 D46 -0.78533 0.00001 0.00000 0.08416 0.08491 -0.70042 D47 1.02176 0.00001 0.00000 0.08822 0.08899 1.11075 D48 0.93344 0.00001 0.00000 0.08498 0.08556 1.01900 D49 -1.49986 -0.00011 0.00000 0.07197 0.07217 -1.42769 D50 1.22754 -0.00003 0.00000 0.07264 0.07315 1.30070 D51 3.03463 -0.00003 0.00000 0.07671 0.07724 3.11187 D52 2.94631 -0.00003 0.00000 0.07346 0.07380 3.02011 D53 -0.57931 -0.00008 0.00000 0.07004 0.07041 -0.50890 D54 2.96453 -0.00004 0.00000 0.05416 0.05428 3.01881 D55 1.15808 0.00000 0.00000 0.06791 0.06814 1.22622 D56 1.27800 0.00002 0.00000 0.06302 0.06304 1.34103 D57 -2.78279 -0.00010 0.00000 0.06793 0.06835 -2.71444 D58 0.76105 -0.00005 0.00000 0.05205 0.05222 0.81327 D59 -1.04540 -0.00001 0.00000 0.06580 0.06608 -0.97932 D60 -0.92549 0.00000 0.00000 0.06091 0.06098 -0.86451 D61 1.49103 -0.00009 0.00000 0.06954 0.06978 1.56081 D62 -1.24832 -0.00004 0.00000 0.05366 0.05365 -1.19467 D63 -3.05477 0.00000 0.00000 0.06741 0.06751 -2.98726 D64 -2.93486 0.00002 0.00000 0.06252 0.06241 -2.87245 D65 -2.11656 -0.00005 0.00000 -0.03546 -0.03737 -2.15393 D66 -1.58334 -0.00004 0.00000 -0.02344 -0.02504 -1.60839 D67 2.30086 -0.00001 0.00000 -0.00868 -0.01011 2.29075 D68 -1.33689 -0.00005 0.00000 -0.02236 -0.02385 -1.36074 D69 0.60469 0.00001 0.00000 0.03949 0.04014 0.64483 D70 1.13791 0.00002 0.00000 0.05151 0.05246 1.19037 D71 -1.26107 0.00005 0.00000 0.06627 0.06740 -1.19368 D72 1.38436 0.00000 0.00000 0.05259 0.05366 1.43802 D73 0.00391 -0.00001 0.00000 -0.01725 -0.01739 -0.01347 D74 -2.89050 0.00006 0.00000 -0.01033 -0.01059 -2.90110 D75 2.90539 -0.00005 0.00000 -0.03318 -0.03334 2.87204 D76 0.01097 0.00002 0.00000 -0.02627 -0.02655 -0.01558 D77 -2.77862 0.00000 0.00000 -0.02326 -0.02406 -2.80268 D78 -0.05453 -0.00011 0.00000 -0.01140 -0.01147 -0.06600 D79 1.73155 -0.00012 0.00000 -0.01531 -0.01515 1.71640 D80 1.31372 -0.00008 0.00000 -0.00866 -0.00837 1.30535 D81 0.60481 0.00006 0.00000 -0.00685 -0.00762 0.59719 D82 -2.95429 -0.00005 0.00000 0.00501 0.00497 -2.94932 D83 -1.16821 -0.00006 0.00000 0.00110 0.00129 -1.16692 D84 -1.58603 -0.00002 0.00000 0.00775 0.00807 -1.57797 D85 -0.61460 0.00004 0.00000 0.00112 0.00165 -0.61295 D86 2.95889 -0.00003 0.00000 0.00182 0.00192 2.96080 D87 1.18415 -0.00001 0.00000 0.01237 0.01205 1.19620 D88 1.59344 0.00001 0.00000 0.01145 0.01121 1.60465 D89 2.77583 0.00011 0.00000 0.00885 0.00930 2.78513 D90 0.06613 0.00003 0.00000 0.00955 0.00956 0.07570 D91 -1.70861 0.00006 0.00000 0.02010 0.01970 -1.68891 D92 -1.29931 0.00008 0.00000 0.01918 0.01886 -1.28046 D93 0.80428 -0.00003 0.00000 0.01464 0.01495 0.81923 D94 -1.13866 -0.00007 0.00000 0.00802 0.00850 -1.13015 D95 2.91082 0.00016 0.00000 0.02934 0.02933 2.94015 D96 0.96789 0.00012 0.00000 0.02272 0.02289 0.99078 D97 -0.87470 -0.00001 0.00000 0.01648 0.01693 -0.85777 D98 -0.40860 -0.00002 0.00000 -0.02327 -0.02300 -0.43160 D99 1.05914 0.00000 0.00000 0.00919 0.00917 1.06832 D100 -2.98380 0.00003 0.00000 0.02340 0.02393 -2.95987 D101 -2.51770 0.00001 0.00000 -0.01635 -0.01600 -2.53369 D102 -1.04995 0.00004 0.00000 0.01611 0.01617 -1.03378 D103 0.01168 -0.00001 0.00000 -0.04569 -0.04592 -0.03424 D104 -0.94495 -0.00012 0.00000 -0.05187 -0.05207 -0.99701 D105 -1.76382 -0.00009 0.00000 -0.02907 -0.02873 -1.79255 D106 -1.75095 -0.00009 0.00000 -0.03628 -0.03592 -1.78687 D107 2.67818 -0.00004 0.00000 -0.02242 -0.02233 2.65585 D108 1.82043 0.00006 0.00000 -0.03956 -0.04017 1.78026 D109 0.86380 -0.00005 0.00000 -0.04574 -0.04631 0.81748 D110 0.04493 -0.00002 0.00000 -0.02294 -0.02298 0.02195 D111 0.05780 -0.00002 0.00000 -0.03016 -0.03017 0.02763 D112 -1.79626 0.00003 0.00000 -0.01629 -0.01658 -1.81284 D113 1.85127 -0.00002 0.00000 -0.05376 -0.05437 1.79690 D114 0.89464 -0.00013 0.00000 -0.05994 -0.06052 0.83412 D115 0.07577 -0.00010 0.00000 -0.03714 -0.03718 0.03859 D116 0.08864 -0.00010 0.00000 -0.04435 -0.04437 0.04427 D117 -1.76542 -0.00005 0.00000 -0.03049 -0.03078 -1.79620 D118 -2.66550 0.00003 0.00000 -0.01304 -0.01345 -2.67895 D119 2.66106 -0.00007 0.00000 -0.01922 -0.01959 2.64147 D120 1.84219 -0.00004 0.00000 0.00358 0.00375 1.84593 D121 1.85506 -0.00005 0.00000 -0.00363 -0.00345 1.85161 D122 0.00100 0.00001 0.00000 0.01023 0.01014 0.01115 Item Value Threshold Converged? Maximum Force 0.003927 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.179708 0.001800 NO RMS Displacement 0.036566 0.001200 NO Predicted change in Energy=-1.897510D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.967992 -0.499387 2.726875 2 6 0 2.127695 1.717254 3.278949 3 8 0 1.636350 0.801688 2.348937 4 8 0 1.919644 2.885221 3.192766 5 8 0 1.562570 -1.440233 2.150513 6 6 0 4.750249 1.513822 2.008278 7 6 0 4.619176 0.001010 1.632603 8 1 0 3.938465 2.108925 1.612161 9 1 0 5.657308 1.900453 1.555710 10 1 0 3.692005 -0.209506 1.124603 11 1 0 5.407431 -0.248694 0.930429 12 6 0 5.603537 -0.519953 3.875384 13 1 0 5.986426 -1.252835 4.559482 14 6 0 5.655978 0.834513 4.224169 15 1 0 6.066821 1.115492 5.175048 16 6 0 4.807654 -0.905576 2.831695 17 1 0 4.611739 -1.948498 2.656145 18 6 0 4.922670 1.734311 3.497402 19 1 0 4.811071 2.745599 3.837952 20 6 0 2.860301 -0.383163 3.897989 21 1 0 2.970289 -1.215956 4.549735 22 6 0 2.936370 0.939068 4.249925 23 1 0 3.125649 1.325434 5.223209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289932 0.000000 3 O 1.394856 1.394491 0.000000 4 O 3.416865 1.189478 2.265703 0.000000 5 O 1.175479 3.400362 2.251894 4.463557 0.000000 6 C 3.508610 2.921263 3.212406 3.360963 4.348330 7 C 2.911460 3.444333 3.170405 4.247382 3.418808 8 H 3.453787 2.492083 2.747988 2.678915 4.304791 9 H 4.554329 3.932083 4.243182 4.197601 5.317975 10 H 2.371398 3.286439 2.597542 4.122608 2.664897 11 H 3.888419 4.487446 4.163715 5.206174 4.206106 12 C 3.812699 4.176399 4.451443 5.062830 4.489043 13 H 4.480395 5.034977 5.294406 5.960716 5.040709 14 C 4.197906 3.757852 4.435649 4.385133 5.121573 15 H 5.040018 4.412938 5.264452 4.925491 5.997318 16 C 2.870480 3.776434 3.633865 4.779238 3.358636 17 H 3.015680 4.471700 4.063354 5.558793 3.132320 18 C 3.783284 2.803551 3.603978 3.230412 4.814781 19 H 4.455056 2.927539 4.009341 2.965824 5.560701 20 C 1.476899 2.309042 2.302497 3.473400 2.419747 21 H 2.200202 3.305841 3.270137 4.445770 2.790741 22 C 2.307941 1.484023 2.307094 2.436972 3.457735 23 H 3.301792 2.220266 3.279293 2.830209 4.419683 6 7 8 9 10 6 C 0.000000 7 C 1.564261 0.000000 8 H 1.081689 2.215196 0.000000 9 H 1.084922 2.165991 1.732359 0.000000 10 H 2.206948 1.077973 2.381927 2.915510 0.000000 11 H 2.167973 1.084780 2.860243 2.252166 1.726825 12 C 2.889711 2.504084 3.847811 3.352931 3.364094 13 H 3.961208 3.465274 4.917548 4.367401 4.260434 14 C 2.488369 2.913057 3.375880 2.873483 3.815033 15 H 3.452602 3.985808 4.267432 3.726053 4.878676 16 C 2.556325 1.515006 3.366002 3.197475 2.154843 17 H 3.525135 2.201880 4.243334 4.137463 2.493116 18 C 1.515202 2.563965 2.159428 2.082658 3.305017 19 H 2.206509 3.526068 2.474054 2.576629 4.164999 20 C 3.277417 2.893649 3.549360 4.304001 2.900614 21 H 4.132669 3.565038 4.541095 5.088837 3.642163 22 C 2.940320 3.249948 3.054597 3.947981 3.414359 23 H 3.607021 4.108184 3.783411 4.493383 4.413092 11 12 13 14 15 11 H 0.000000 12 C 2.963917 0.000000 13 H 3.809668 1.073178 0.000000 14 C 3.476182 1.399635 2.139778 0.000000 15 H 4.506949 2.139729 2.448338 1.073272 0.000000 16 C 2.099057 1.367999 2.120222 2.384648 3.340886 17 H 2.549619 2.123899 2.448755 3.360697 4.224947 18 C 3.279734 2.384986 3.344045 1.369514 2.122855 19 H 4.216056 3.360540 4.229602 2.124919 2.453972 20 C 3.913102 2.746737 3.311580 3.066747 3.762794 21 H 4.469300 2.805916 3.016378 3.394605 3.926217 22 C 4.305343 3.063136 3.768700 2.721739 3.269052 23 H 5.110027 3.370759 3.907947 2.764353 2.949049 16 17 18 19 20 16 C 0.000000 17 H 1.075587 0.000000 18 C 2.724958 3.790446 0.000000 19 H 3.787300 4.844682 1.072908 0.000000 20 C 2.280808 2.657064 2.982873 3.687582 0.000000 21 H 2.534543 2.610874 3.690972 4.425950 1.063209 22 C 2.985932 3.699329 2.268058 2.635864 1.370379 23 H 3.677756 4.417796 2.524851 2.603162 2.178514 21 22 23 21 H 0.000000 22 C 2.176043 0.000000 23 H 2.633699 1.064137 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.487802 1.107498 -0.193905 2 6 0 -1.387469 -1.180141 -0.214630 3 8 0 -1.966641 -0.065131 0.390282 4 8 0 -1.686072 -2.292331 0.083243 5 8 0 -1.920555 2.165063 0.081838 6 6 0 0.988015 -0.770219 1.435466 7 6 0 0.898023 0.791425 1.444550 8 1 0 0.082075 -1.237598 1.797239 9 1 0 1.776325 -1.070563 2.117681 10 1 0 -0.085635 1.137107 1.718313 11 1 0 1.570290 1.170383 2.206912 12 6 0 2.283100 0.765897 -0.641438 13 1 0 2.825834 1.314769 -1.387018 14 6 0 2.301978 -0.633249 -0.673260 15 1 0 2.848707 -1.132647 -1.450177 16 6 0 1.349167 1.399017 0.132093 17 1 0 1.197575 2.459807 0.039188 18 6 0 1.396152 -1.325145 0.085904 19 1 0 1.275700 -2.383564 -0.042045 20 6 0 -0.419062 0.705323 -1.130537 21 1 0 -0.143319 1.366518 -1.916159 22 6 0 -0.374228 -0.663808 -1.168080 23 1 0 -0.048654 -1.264610 -1.983817 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2039902 0.9023784 0.6890685 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 825.0202506347 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) = -605.602624878 A.U. after 15 cycles Convg = 0.8485D-08 -V/T = 2.0018 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 0.008687312 0.022670140 0.013963810 2 6 0.002687147 -0.004017181 -0.001605504 3 8 -0.000760585 0.004065192 -0.000684528 4 8 -0.002145039 0.003508322 0.000900242 5 8 -0.010129216 -0.025677065 -0.015653869 6 6 -0.000767733 -0.000770822 -0.002242522 7 6 0.000132069 0.004021184 -0.000203781 8 1 -0.000044898 -0.002361799 0.000625737 9 1 -0.000195953 -0.000075974 -0.000826599 10 1 0.000007168 0.000672104 -0.000625554 11 1 0.000499601 0.000297722 0.000479319 12 6 -0.000897285 -0.000542010 -0.000504699 13 1 -0.000025985 -0.000105844 -0.000246645 14 6 -0.001560101 0.001421659 0.000070342 15 1 0.000279364 0.000211487 -0.000222951 16 6 0.000352789 -0.003473551 -0.000737866 17 1 0.000579119 0.000711753 0.001188203 18 6 0.003494261 -0.001011778 0.002485021 19 1 -0.000026791 0.000456509 0.000793083 20 6 -0.001139646 0.000089386 0.005483866 21 1 0.001785486 -0.000377514 0.000038864 22 6 -0.001553043 -0.000307898 -0.001290230 23 1 0.000741960 0.000595980 -0.001183738 ------------------------------------------------------------------- Cartesian Forces: Max 0.025677065 RMS 0.005337336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031720736 RMS 0.002208184 Search for a saddle point. Step number 49 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 25 26 27 30 34 35 36 38 39 42 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04381 0.00053 0.00089 0.00400 0.00528 Eigenvalues --- 0.00934 0.01050 0.01140 0.01303 0.01525 Eigenvalues --- 0.01623 0.01734 0.01922 0.02046 0.02221 Eigenvalues --- 0.02536 0.02979 0.03187 0.03238 0.03342 Eigenvalues --- 0.03710 0.04085 0.04272 0.04427 0.04556 Eigenvalues --- 0.05896 0.06319 0.06474 0.07145 0.07332 Eigenvalues --- 0.07800 0.08916 0.09351 0.11232 0.13424 Eigenvalues --- 0.13975 0.14220 0.14997 0.17403 0.18327 Eigenvalues --- 0.19556 0.20720 0.21668 0.23145 0.24831 Eigenvalues --- 0.27723 0.29695 0.30040 0.30958 0.31494 Eigenvalues --- 0.31753 0.32992 0.39954 0.40185 0.40236 Eigenvalues --- 0.40493 0.40877 0.42931 0.47124 0.51202 Eigenvalues --- 0.57362 0.71352 0.86804 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R24 R29 1 -0.44941 -0.37273 -0.28954 -0.27560 -0.23965 R28 D107 D22 D77 D18 1 -0.17289 -0.13952 0.13516 0.11909 0.11877 RFO step: Lambda0=1.152614564D-04 Lambda=-1.80306333D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01278378 RMS(Int)= 0.00017520 Iteration 2 RMS(Cart)= 0.00015279 RMS(Int)= 0.00008239 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63590 0.00268 0.00000 0.00346 0.00339 2.63928 R2 2.22133 0.03172 0.00000 0.03267 0.03267 2.25400 R3 2.79093 0.00283 0.00000 0.00941 0.00939 2.80033 R4 2.63521 -0.00068 0.00000 -0.00012 -0.00015 2.63506 R5 2.24779 0.00282 0.00000 0.00310 0.00318 2.25097 R6 4.70935 -0.00041 0.00000 -0.04306 -0.04298 4.66638 R7 2.80440 0.00053 0.00000 -0.00471 -0.00460 2.79979 R8 5.06242 0.00115 0.00000 0.03737 0.03725 5.09967 R9 2.95602 -0.00260 0.00000 -0.01159 -0.01153 2.94449 R10 2.04410 -0.00064 0.00000 -0.00437 -0.00435 2.03975 R11 2.05021 0.00015 0.00000 0.00003 0.00003 2.05024 R12 2.86332 0.00148 0.00000 0.00839 0.00834 2.87166 R13 2.03707 0.00016 0.00000 0.00097 0.00097 2.03804 R14 2.04994 -0.00002 0.00000 -0.00007 -0.00007 2.04987 R15 2.86295 0.00229 0.00000 0.00760 0.00760 2.87055 R16 5.77235 0.00004 0.00000 -0.07849 -0.07857 5.69378 R17 2.02801 -0.00009 0.00000 -0.00007 -0.00007 2.02794 R18 2.64493 0.00098 0.00000 -0.00420 -0.00423 2.64070 R19 2.58514 -0.00068 0.00000 0.00382 0.00377 2.58891 R20 2.02819 -0.00004 0.00000 -0.00017 -0.00017 2.02802 R21 2.58801 -0.00151 0.00000 0.00132 0.00134 2.58935 R22 2.03257 -0.00087 0.00000 -0.00318 -0.00309 2.02948 R23 4.31010 0.00043 0.00000 -0.02635 -0.02647 4.28363 R24 4.78959 0.00035 0.00000 -0.03635 -0.03627 4.75333 R25 5.02112 -0.00007 0.00000 -0.02127 -0.02142 4.99971 R26 2.02750 0.00026 0.00000 0.00175 0.00169 2.02919 R27 4.28601 0.00051 0.00000 -0.02418 -0.02413 4.26188 R28 4.77128 -0.00044 0.00000 -0.04246 -0.04236 4.72892 R29 4.98106 0.00048 0.00000 -0.01426 -0.01415 4.96691 R30 2.00917 0.00035 0.00000 -0.00024 -0.00020 2.00897 R31 2.58964 0.00007 0.00000 0.00622 0.00626 2.59590 R32 2.01093 -0.00044 0.00000 -0.00100 -0.00098 2.00994 A1 2.13143 0.00088 0.00000 0.00115 0.00112 2.13255 A2 1.85991 -0.00062 0.00000 0.00195 0.00192 1.86182 A3 2.29184 -0.00026 0.00000 -0.00315 -0.00318 2.28866 A4 2.13499 -0.00093 0.00000 -0.00243 -0.00254 2.13245 A5 1.48384 -0.00005 0.00000 -0.00607 -0.00601 1.47783 A6 1.85884 0.00115 0.00000 0.00453 0.00448 1.86332 A7 2.28844 -0.00021 0.00000 -0.00120 -0.00127 2.28717 A8 1.92617 -0.00046 0.00000 -0.00335 -0.00335 1.92281 A9 1.96193 -0.00011 0.00000 -0.01109 -0.01084 1.95109 A10 1.89075 -0.00025 0.00000 0.00119 0.00114 1.89189 A11 1.96741 0.00014 0.00000 -0.00026 -0.00047 1.96694 A12 1.85316 0.00008 0.00000 0.00176 0.00167 1.85483 A13 1.94469 -0.00004 0.00000 0.00196 0.00180 1.94649 A14 1.83689 0.00018 0.00000 0.00793 0.00811 1.84500 A15 1.95424 -0.00046 0.00000 -0.00575 -0.00572 1.94851 A16 1.89356 -0.00034 0.00000 0.00106 0.00113 1.89468 A17 1.95866 0.00039 0.00000 0.00433 0.00418 1.96285 A18 1.84939 0.00015 0.00000 0.00325 0.00323 1.85261 A19 1.94242 0.00026 0.00000 0.00233 0.00238 1.94480 A20 1.85894 -0.00001 0.00000 -0.00529 -0.00524 1.85370 A21 1.78637 0.00040 0.00000 0.02547 0.02552 1.81189 A22 2.10472 0.00071 0.00000 0.02115 0.02094 2.12567 A23 0.86879 0.00050 0.00000 0.00598 0.00578 0.87458 A24 1.28624 0.00032 0.00000 0.01739 0.01737 1.30361 A25 2.08134 0.00014 0.00000 0.00157 0.00162 2.08296 A26 2.09601 -0.00037 0.00000 -0.00181 -0.00179 2.09422 A27 2.07683 0.00024 0.00000 0.00175 0.00165 2.07848 A28 2.08113 0.00018 0.00000 0.00228 0.00227 2.08340 A29 2.07546 -0.00011 0.00000 -0.00007 -0.00008 2.07537 A30 2.09800 -0.00003 0.00000 -0.00083 -0.00082 2.09719 A31 2.10312 -0.00064 0.00000 -0.01007 -0.01003 2.09309 A32 2.01351 0.00132 0.00000 0.01087 0.01077 2.02428 A33 1.69788 -0.00010 0.00000 0.01334 0.01321 1.71108 A34 2.11717 0.00002 0.00000 0.01922 0.01901 2.13618 A35 2.09881 -0.00063 0.00000 -0.00619 -0.00624 2.09257 A36 1.64636 -0.00007 0.00000 -0.00216 -0.00207 1.64428 A37 1.50988 -0.00006 0.00000 -0.00877 -0.00869 1.50119 A38 1.43018 -0.00026 0.00000 0.00274 0.00267 1.43285 A39 2.07929 0.00024 0.00000 0.00029 0.00032 2.07962 A40 2.02336 -0.00002 0.00000 0.00223 0.00219 2.02555 A41 1.74711 -0.00036 0.00000 -0.01056 -0.01062 1.73649 A42 2.17391 -0.00043 0.00000 -0.00813 -0.00828 2.16563 A43 2.10196 -0.00007 0.00000 -0.00286 -0.00285 2.09912 A44 1.63333 0.00005 0.00000 0.00696 0.00696 1.64028 A45 1.48265 0.00011 0.00000 0.01174 0.01182 1.49447 A46 1.43200 -0.00009 0.00000 -0.00460 -0.00455 1.42745 A47 1.69825 -0.00023 0.00000 -0.00795 -0.00796 1.69029 A48 1.55208 0.00017 0.00000 -0.00781 -0.00782 1.54426 A49 2.07938 0.00017 0.00000 0.00941 0.00923 2.08861 A50 1.88926 -0.00012 0.00000 -0.00496 -0.00495 1.88431 A51 1.86886 -0.00024 0.00000 -0.00154 -0.00165 1.86721 A52 1.32520 -0.00021 0.00000 -0.00460 -0.00456 1.32063 A53 2.28083 -0.00043 0.00000 -0.00039 -0.00049 2.28035 A54 2.20507 0.00024 0.00000 0.00396 0.00399 2.20906 A55 1.64715 0.00003 0.00000 0.02271 0.02274 1.66989 A56 1.49664 0.00008 0.00000 0.02418 0.02417 1.52081 A57 1.88354 0.00006 0.00000 0.00162 0.00144 1.88498 A58 2.10013 0.00004 0.00000 -0.00854 -0.00853 2.09160 A59 0.78398 0.00017 0.00000 0.01415 0.01416 0.79815 A60 0.88824 0.00020 0.00000 0.01627 0.01628 0.90452 A61 1.73753 0.00021 0.00000 0.00682 0.00679 1.74432 A62 2.20484 -0.00024 0.00000 -0.00375 -0.00378 2.20106 A63 1.87728 0.00021 0.00000 0.00453 0.00444 1.88172 A64 2.29245 0.00023 0.00000 0.00604 0.00581 2.29826 A65 1.33625 -0.00044 0.00000 -0.01715 -0.01709 1.31916 A66 2.20817 -0.00001 0.00000 0.00059 0.00066 2.20883 D1 3.02961 0.00049 0.00000 0.01060 0.01069 3.04031 D2 -0.11588 0.00019 0.00000 -0.00185 -0.00180 -0.11768 D3 -1.84096 0.00018 0.00000 -0.00575 -0.00571 -1.84667 D4 -2.22733 0.00022 0.00000 -0.00670 -0.00672 -2.23405 D5 2.77810 0.00040 0.00000 0.00500 0.00508 2.78318 D6 0.09168 -0.00020 0.00000 -0.01190 -0.01191 0.07977 D7 1.29623 -0.00016 0.00000 -0.01977 -0.01974 1.27650 D8 0.90987 -0.00011 0.00000 -0.02073 -0.02075 0.88912 D9 -0.36790 0.00007 0.00000 -0.00903 -0.00895 -0.37684 D10 -3.05431 -0.00054 0.00000 -0.02593 -0.02594 -3.08025 D11 -3.08749 0.00033 0.00000 0.03381 0.03381 -3.05368 D12 1.77050 -0.00006 0.00000 -0.00562 -0.00574 1.76476 D13 0.09544 -0.00002 0.00000 0.01387 0.01390 0.10934 D14 -1.74223 -0.00097 0.00000 -0.01200 -0.01210 -1.75434 D15 1.88541 0.00015 0.00000 -0.00771 -0.00774 1.87767 D16 2.27273 0.00019 0.00000 -0.00562 -0.00559 2.26714 D17 -0.03524 -0.00010 0.00000 -0.02132 -0.02142 -0.05665 D18 -2.75848 -0.00029 0.00000 -0.00823 -0.00838 -2.76687 D19 -1.20981 -0.00023 0.00000 -0.03006 -0.03006 -1.23988 D20 -0.82249 -0.00019 0.00000 -0.02797 -0.02792 -0.85041 D21 -3.13046 -0.00048 0.00000 -0.04367 -0.04374 3.10898 D22 0.42948 -0.00067 0.00000 -0.03058 -0.03071 0.39877 D23 -0.09779 0.00050 0.00000 0.03869 0.03871 -0.05907 D24 1.93709 0.00021 0.00000 0.04001 0.04005 1.97714 D25 -2.29692 0.00021 0.00000 0.03672 0.03678 -2.26014 D26 -2.13998 0.00061 0.00000 0.04222 0.04223 -2.09776 D27 -0.10511 0.00032 0.00000 0.04354 0.04357 -0.06154 D28 1.94407 0.00032 0.00000 0.04025 0.04030 1.98436 D29 2.11780 0.00047 0.00000 0.03190 0.03182 2.14963 D30 -2.13051 0.00019 0.00000 0.03321 0.03316 -2.09734 D31 -0.08133 0.00018 0.00000 0.02993 0.02989 -0.05144 D32 1.42209 -0.00002 0.00000 0.00584 0.00595 1.42803 D33 1.77937 0.00053 0.00000 0.01127 0.01133 1.79070 D34 1.47659 0.00008 0.00000 0.00275 0.00284 1.47943 D35 -2.79661 -0.00033 0.00000 0.00228 0.00242 -2.79420 D36 -2.43933 0.00022 0.00000 0.00771 0.00780 -2.43153 D37 -2.74210 -0.00023 0.00000 -0.00081 -0.00069 -2.74279 D38 -0.80560 -0.00009 0.00000 0.01361 0.01385 -0.79175 D39 -0.44831 0.00045 0.00000 0.01903 0.01924 -0.42908 D40 -0.75109 0.00001 0.00000 0.01051 0.01075 -0.74035 D41 0.62966 -0.00021 0.00000 -0.01671 -0.01670 0.61296 D42 -2.92514 0.00016 0.00000 -0.01824 -0.01821 -2.94335 D43 -1.11397 -0.00012 0.00000 -0.01869 -0.01864 -1.13262 D44 -1.20572 -0.00024 0.00000 -0.02758 -0.02757 -1.23329 D45 2.85438 -0.00027 0.00000 -0.03034 -0.03026 2.82412 D46 -0.70042 0.00009 0.00000 -0.03188 -0.03177 -0.73219 D47 1.11075 -0.00019 0.00000 -0.03232 -0.03221 1.07854 D48 1.01900 -0.00030 0.00000 -0.04121 -0.04113 0.97787 D49 -1.42769 -0.00009 0.00000 -0.02291 -0.02286 -1.45055 D50 1.30070 0.00027 0.00000 -0.02445 -0.02437 1.27632 D51 3.11187 -0.00001 0.00000 -0.02489 -0.02481 3.08706 D52 3.02011 -0.00012 0.00000 -0.03378 -0.03373 2.98638 D53 -0.50890 0.00029 0.00000 -0.02635 -0.02630 -0.53520 D54 3.01881 0.00025 0.00000 -0.01052 -0.01044 3.00837 D55 1.22622 -0.00001 0.00000 -0.02295 -0.02300 1.20322 D56 1.34103 -0.00030 0.00000 -0.03167 -0.03186 1.30917 D57 -2.71444 0.00039 0.00000 -0.02391 -0.02383 -2.73827 D58 0.81327 0.00035 0.00000 -0.00808 -0.00797 0.80530 D59 -0.97932 0.00009 0.00000 -0.02051 -0.02053 -0.99986 D60 -0.86451 -0.00020 0.00000 -0.02924 -0.02939 -0.89391 D61 1.56081 0.00008 0.00000 -0.02595 -0.02589 1.53492 D62 -1.19467 0.00004 0.00000 -0.01012 -0.01003 -1.20469 D63 -2.98726 -0.00021 0.00000 -0.02255 -0.02259 -3.00985 D64 -2.87245 -0.00051 0.00000 -0.03127 -0.03145 -2.90390 D65 -2.15393 0.00039 0.00000 -0.00980 -0.00988 -2.16381 D66 -1.60839 0.00031 0.00000 -0.01626 -0.01623 -1.62462 D67 2.29075 0.00031 0.00000 -0.00803 -0.00819 2.28256 D68 -1.36074 0.00027 0.00000 -0.00069 -0.00081 -1.36155 D69 0.64483 0.00018 0.00000 -0.01327 -0.01320 0.63163 D70 1.19037 0.00010 0.00000 -0.01972 -0.01954 1.17083 D71 -1.19368 0.00010 0.00000 -0.01149 -0.01151 -1.20518 D72 1.43802 0.00006 0.00000 -0.00416 -0.00413 1.43389 D73 -0.01347 -0.00001 0.00000 0.00601 0.00597 -0.00750 D74 -2.90110 -0.00019 0.00000 0.00011 0.00005 -2.90104 D75 2.87204 -0.00002 0.00000 0.01227 0.01222 2.88426 D76 -0.01558 -0.00020 0.00000 0.00638 0.00631 -0.00927 D77 -2.80268 -0.00025 0.00000 0.01440 0.01427 -2.78841 D78 -0.06600 0.00022 0.00000 0.00146 0.00146 -0.06454 D79 1.71640 0.00004 0.00000 0.00198 0.00198 1.71838 D80 1.30535 -0.00001 0.00000 0.00046 0.00048 1.30583 D81 0.59719 -0.00032 0.00000 0.00757 0.00746 0.60465 D82 -2.94932 0.00015 0.00000 -0.00537 -0.00535 -2.95467 D83 -1.16692 -0.00003 0.00000 -0.00485 -0.00483 -1.17174 D84 -1.57797 -0.00008 0.00000 -0.00637 -0.00633 -1.58430 D85 -0.61295 0.00031 0.00000 -0.00313 -0.00310 -0.61605 D86 2.96080 -0.00008 0.00000 -0.00279 -0.00278 2.95802 D87 1.19620 -0.00002 0.00000 -0.01125 -0.01129 1.18491 D88 1.60465 -0.00006 0.00000 -0.00528 -0.00532 1.59934 D89 2.78513 0.00010 0.00000 -0.00955 -0.00953 2.77560 D90 0.07570 -0.00029 0.00000 -0.00921 -0.00921 0.06649 D91 -1.68891 -0.00023 0.00000 -0.01766 -0.01771 -1.70662 D92 -1.28046 -0.00027 0.00000 -0.01169 -0.01174 -1.29220 D93 0.81923 0.00050 0.00000 0.01508 0.01504 0.83427 D94 -1.13015 0.00078 0.00000 0.02386 0.02379 -1.10636 D95 2.94015 -0.00018 0.00000 0.00659 0.00659 2.94674 D96 0.99078 0.00009 0.00000 0.01537 0.01534 1.00612 D97 -0.85777 0.00030 0.00000 0.00891 0.00884 -0.84893 D98 -0.43160 0.00026 0.00000 0.00898 0.00899 -0.42261 D99 1.06832 0.00042 0.00000 0.01985 0.01983 1.08815 D100 -2.95987 0.00010 0.00000 0.00878 0.00873 -2.95114 D101 -2.53369 0.00006 0.00000 0.00886 0.00888 -2.52481 D102 -1.03378 0.00022 0.00000 0.01973 0.01973 -1.01405 D103 -0.03424 0.00013 0.00000 0.02016 0.02017 -0.01408 D104 -0.99701 0.00021 0.00000 0.00881 0.00881 -0.98821 D105 -1.79255 -0.00001 0.00000 -0.00763 -0.00767 -1.80022 D106 -1.78687 -0.00017 0.00000 -0.01868 -0.01877 -1.80564 D107 2.65585 0.00035 0.00000 0.00324 0.00320 2.65905 D108 1.78026 -0.00028 0.00000 0.00859 0.00859 1.78885 D109 0.81748 -0.00019 0.00000 -0.00276 -0.00277 0.81472 D110 0.02195 -0.00041 0.00000 -0.01920 -0.01924 0.00271 D111 0.02763 -0.00057 0.00000 -0.03024 -0.03034 -0.00271 D112 -1.81284 -0.00006 0.00000 -0.00833 -0.00837 -1.82120 D113 1.79690 0.00001 0.00000 0.00386 0.00389 1.80079 D114 0.83412 0.00009 0.00000 -0.00749 -0.00747 0.82665 D115 0.03859 -0.00013 0.00000 -0.02393 -0.02394 0.01465 D116 0.04427 -0.00029 0.00000 -0.03497 -0.03505 0.00922 D117 -1.79620 0.00023 0.00000 -0.01306 -0.01307 -1.80927 D118 -2.67895 -0.00050 0.00000 0.00017 0.00019 -2.67875 D119 2.64147 -0.00042 0.00000 -0.01118 -0.01116 2.63030 D120 1.84593 -0.00064 0.00000 -0.02762 -0.02764 1.81829 D121 1.85161 -0.00079 0.00000 -0.03867 -0.03874 1.81287 D122 0.01115 -0.00028 0.00000 -0.01675 -0.01677 -0.00562 Item Value Threshold Converged? Maximum Force 0.031721 0.000450 NO RMS Force 0.002208 0.000300 NO Maximum Displacement 0.075001 0.001800 NO RMS Displacement 0.012770 0.001200 NO Predicted change in Energy=-9.055958D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.970357 -0.498607 2.727684 2 6 0 2.120639 1.718580 3.274926 3 8 0 1.633913 0.801503 2.344092 4 8 0 1.879955 2.883008 3.203906 5 8 0 1.573883 -1.457363 2.139224 6 6 0 4.746328 1.513243 2.010369 7 6 0 4.626126 0.006392 1.632472 8 1 0 3.919616 2.090213 1.624710 9 1 0 5.640232 1.913127 1.543338 10 1 0 3.708869 -0.199133 1.103767 11 1 0 5.430675 -0.243388 0.949111 12 6 0 5.593237 -0.527982 3.877427 13 1 0 5.974167 -1.265457 4.557612 14 6 0 5.660661 0.823843 4.224903 15 1 0 6.085956 1.103894 5.169581 16 6 0 4.791014 -0.908248 2.834009 17 1 0 4.592861 -1.949841 2.663138 18 6 0 4.929613 1.730576 3.503153 19 1 0 4.829380 2.742451 3.848275 20 6 0 2.864159 -0.377191 3.903401 21 1 0 2.985360 -1.204506 4.559942 22 6 0 2.944740 0.952485 4.238800 23 1 0 3.135648 1.351392 5.206120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288663 0.000000 3 O 1.396648 1.394412 0.000000 4 O 3.416179 1.191161 2.265498 0.000000 5 O 1.192765 3.416925 2.268931 4.479514 0.000000 6 C 3.502584 2.921560 3.210152 3.393653 4.348046 7 C 2.916783 3.450610 3.176782 4.276188 3.422801 8 H 3.423178 2.469340 2.720794 2.698629 4.283979 9 H 4.548310 3.927312 4.234089 4.223487 5.315118 10 H 2.397753 3.303640 2.616319 4.153927 2.685792 11 H 3.899008 4.496118 4.177700 5.240808 4.214849 12 C 3.801056 4.179592 4.449145 5.086939 4.476639 13 H 4.468466 5.039786 5.292429 5.983716 5.024731 14 C 4.196294 3.772899 4.444395 4.424515 5.124032 15 H 5.046685 4.437488 5.281621 4.971878 6.008485 16 C 2.852230 3.771675 3.623610 4.794237 3.336792 17 H 2.997961 4.465813 4.053031 5.568547 3.103425 18 C 3.785209 2.818256 3.615002 3.273845 4.825368 19 H 4.464772 2.952002 4.029994 3.022263 5.581894 20 C 1.481868 2.310857 2.309604 3.476614 2.438012 21 H 2.210360 3.308088 3.280316 4.446181 2.813552 22 C 2.310533 1.481586 2.308892 2.435506 3.477762 23 H 3.305003 2.212370 3.278535 2.816287 4.442304 6 7 8 9 10 6 C 0.000000 7 C 1.558157 0.000000 8 H 1.079389 2.200347 0.000000 9 H 1.084938 2.161480 1.731618 0.000000 10 H 2.197835 1.078485 2.357308 2.895691 0.000000 11 H 2.163412 1.084745 2.861018 2.246681 1.729304 12 C 2.893054 2.502136 3.838058 3.377751 3.369299 13 H 3.964493 3.462840 4.907506 4.393263 4.265873 14 C 2.493078 2.908468 3.375786 2.894434 3.820663 15 H 3.455834 3.980798 4.269890 3.742081 4.886642 16 C 2.558124 1.519028 3.348508 3.216701 2.160467 17 H 3.527408 2.211386 4.225355 4.156135 2.505605 18 C 1.519615 2.562101 2.162864 2.092649 3.312257 19 H 2.212634 3.526629 2.489443 2.580309 4.176217 20 C 3.271066 2.899791 3.520583 4.303724 2.929709 21 H 4.121588 3.567698 4.510387 5.086048 3.671429 22 C 2.919944 3.242699 3.013017 3.931161 3.426157 23 H 3.582361 4.098965 3.739914 4.472635 4.422897 11 12 13 14 15 11 H 0.000000 12 C 2.946601 0.000000 13 H 3.789629 1.073139 0.000000 14 C 3.452924 1.397396 2.138727 0.000000 15 H 4.478496 2.139031 2.449658 1.073183 0.000000 16 C 2.098582 1.369995 2.120910 2.385584 3.343723 17 H 2.559649 2.120597 2.442421 3.357473 4.223374 18 C 3.266607 2.383603 3.343529 1.370226 2.122933 19 H 4.204989 3.358580 4.228122 2.124602 2.451470 20 C 3.915704 2.733364 3.299873 3.060436 3.765209 21 H 4.465581 2.779304 2.989429 3.373972 3.913319 22 C 4.293255 3.055636 3.768068 2.719002 3.279713 23 H 5.092406 3.367079 3.914799 2.759853 2.960897 16 17 18 19 20 16 C 0.000000 17 H 1.073954 0.000000 18 C 2.725867 3.790052 0.000000 19 H 3.789170 4.845420 1.073800 0.000000 20 C 2.266802 2.645731 2.978083 3.687451 0.000000 21 H 2.515353 2.595660 3.675817 4.414221 1.063102 22 C 2.973969 3.690868 2.255288 2.628375 1.373690 23 H 3.670575 4.414563 2.502437 2.578278 2.181463 21 22 23 21 H 0.000000 22 C 2.181145 0.000000 23 H 2.640596 1.063617 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.471401 1.118899 -0.201783 2 6 0 -1.404114 -1.168765 -0.208337 3 8 0 -1.968749 -0.043624 0.391353 4 8 0 -1.743659 -2.275313 0.072955 5 8 0 -1.885929 2.201939 0.077286 6 6 0 0.976350 -0.774444 1.438908 7 6 0 0.911855 0.782363 1.445778 8 1 0 0.053577 -1.215206 1.784305 9 1 0 1.743831 -1.088441 2.138528 10 1 0 -0.062996 1.138775 1.738635 11 1 0 1.605586 1.153330 2.192634 12 6 0 2.285221 0.746105 -0.645450 13 1 0 2.832689 1.291362 -1.390166 14 6 0 2.304820 -0.650986 -0.667122 15 1 0 2.861268 -1.157769 -1.432143 16 6 0 1.349554 1.387233 0.122903 17 1 0 1.207295 2.446740 0.020018 18 6 0 1.393119 -1.338095 0.090638 19 1 0 1.274199 -2.397909 -0.034657 20 6 0 -0.403049 0.695363 -1.137291 21 1 0 -0.107720 1.343124 -1.926830 22 6 0 -0.370847 -0.677891 -1.149878 23 1 0 -0.050093 -1.296711 -1.953284 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2015926 0.9008087 0.6867899 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 824.1722212380 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) = -605.603479571 A.U. after 13 cycles Convg = 0.7418D-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 -0.000597362 -0.002238251 -0.001226649 2 6 -0.000246158 0.000418278 -0.000177064 3 8 0.000329477 -0.001040642 0.000075558 4 8 -0.000168820 0.000396245 0.000236559 5 8 0.001108949 0.002679801 0.001566005 6 6 0.000352480 0.000450766 0.000143109 7 6 -0.000064139 -0.000240721 0.000128574 8 1 -0.000551946 -0.000324011 0.000499592 9 1 -0.000170919 0.000246720 -0.000036503 10 1 0.000119069 -0.000152813 -0.000243920 11 1 0.000186890 0.000061759 0.000217406 12 6 0.000220741 -0.000183050 -0.000006533 13 1 0.000022904 -0.000008688 -0.000021223 14 6 -0.000183633 0.000015221 0.000192270 15 1 0.000066026 0.000024699 -0.000031972 16 6 -0.000366474 -0.000075885 -0.000222626 17 1 -0.000184331 0.000000562 -0.000122749 18 6 0.000178213 -0.000493402 -0.000224068 19 1 0.000201981 0.000020514 0.000082213 20 6 -0.000461306 0.000722899 -0.000078929 21 1 0.000158054 -0.000159254 0.000109276 22 6 0.000057115 -0.000211780 -0.000527461 23 1 -0.000006814 0.000091030 -0.000330864 ------------------------------------------------------------------- Cartesian Forces: Max 0.002679801 RMS 0.000575097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003295262 RMS 0.000248337 Search for a saddle point. Step number 50 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 25 26 27 30 33 34 35 36 37 38 39 41 42 44 46 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04384 -0.00130 0.00072 0.00336 0.00449 Eigenvalues --- 0.00908 0.01016 0.01131 0.01288 0.01534 Eigenvalues --- 0.01650 0.01730 0.01911 0.02051 0.02222 Eigenvalues --- 0.02546 0.02980 0.03198 0.03245 0.03355 Eigenvalues --- 0.03717 0.04088 0.04281 0.04418 0.04575 Eigenvalues --- 0.05916 0.06298 0.06475 0.07168 0.07359 Eigenvalues --- 0.07831 0.08933 0.09363 0.11347 0.13443 Eigenvalues --- 0.14006 0.14236 0.15027 0.17453 0.18485 Eigenvalues --- 0.19607 0.20760 0.21696 0.23199 0.24901 Eigenvalues --- 0.27820 0.29751 0.30057 0.30981 0.31503 Eigenvalues --- 0.31769 0.33018 0.39955 0.40188 0.40237 Eigenvalues --- 0.40494 0.40877 0.42934 0.47158 0.51220 Eigenvalues --- 0.57380 0.71398 0.88187 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R24 R29 1 -0.44929 -0.37322 -0.29014 -0.27692 -0.23871 R28 D107 D22 D77 D118 1 -0.17085 -0.13731 0.12546 0.12127 0.11582 RFO step: Lambda0=1.167586104D-07 Lambda=-1.70546712D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.799 Iteration 1 RMS(Cart)= 0.03112304 RMS(Int)= 0.00088642 Iteration 2 RMS(Cart)= 0.00075540 RMS(Int)= 0.00042883 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00042883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63928 -0.00056 0.00000 -0.00803 -0.00818 2.63110 R2 2.25400 -0.00330 0.00000 -0.01757 -0.01757 2.23642 R3 2.80033 -0.00071 0.00000 -0.01109 -0.01120 2.78912 R4 2.63506 0.00028 0.00000 0.00629 0.00627 2.64133 R5 2.25097 0.00029 0.00000 -0.00095 -0.00116 2.24981 R6 4.66638 -0.00017 0.00000 -0.11604 -0.11504 4.55134 R7 2.79979 0.00014 0.00000 0.00319 0.00322 2.80301 R8 5.09967 0.00013 0.00000 0.03001 0.02973 5.12940 R9 2.94449 0.00028 0.00000 0.00653 0.00702 2.95151 R10 2.03975 0.00014 0.00000 -0.00215 -0.00098 2.03877 R11 2.05024 -0.00003 0.00000 -0.00105 -0.00105 2.04919 R12 2.87166 -0.00022 0.00000 -0.00964 -0.00951 2.86215 R13 2.03804 0.00005 0.00000 0.00164 0.00164 2.03968 R14 2.04987 -0.00001 0.00000 0.00009 0.00009 2.04996 R15 2.87055 -0.00019 0.00000 -0.00524 -0.00489 2.86566 R16 5.69378 -0.00027 0.00000 -0.19336 -0.19465 5.49913 R17 2.02794 0.00000 0.00000 0.00001 0.00001 2.02795 R18 2.64070 0.00007 0.00000 0.00257 0.00220 2.64290 R19 2.58891 0.00008 0.00000 -0.00037 -0.00060 2.58832 R20 2.02802 0.00000 0.00000 -0.00015 -0.00015 2.02787 R21 2.58935 0.00005 0.00000 -0.00048 -0.00060 2.58875 R22 2.02948 -0.00001 0.00000 -0.00004 0.00016 2.02964 R23 4.28363 -0.00004 0.00000 -0.01603 -0.01635 4.26729 R24 4.75333 -0.00004 0.00000 -0.03891 -0.03902 4.71431 R25 4.99971 0.00003 0.00000 -0.02484 -0.02500 4.97471 R26 2.02919 0.00005 0.00000 0.00096 0.00060 2.02979 R27 4.26188 0.00003 0.00000 0.01859 0.01869 4.28057 R28 4.72892 -0.00009 0.00000 -0.02084 -0.02065 4.70827 R29 4.96691 0.00005 0.00000 0.02765 0.02814 4.99504 R30 2.00897 0.00024 0.00000 0.00267 0.00294 2.01191 R31 2.59590 -0.00029 0.00000 -0.00640 -0.00643 2.58947 R32 2.00994 -0.00021 0.00000 -0.00432 -0.00407 2.00588 A1 2.13255 -0.00013 0.00000 0.00023 0.00031 2.13287 A2 1.86182 0.00015 0.00000 -0.00042 -0.00060 1.86122 A3 2.28866 -0.00002 0.00000 0.00016 0.00024 2.28890 A4 2.13245 0.00038 0.00000 0.00559 0.00543 2.13788 A5 1.47783 -0.00001 0.00000 -0.02193 -0.02172 1.45611 A6 1.86332 -0.00040 0.00000 -0.00869 -0.00890 1.85442 A7 2.28717 0.00002 0.00000 0.00342 0.00369 2.29086 A8 1.92281 0.00010 0.00000 0.00300 0.00294 1.92575 A9 1.95109 -0.00005 0.00000 -0.00458 -0.00337 1.94772 A10 1.89189 0.00007 0.00000 0.00447 0.00463 1.89652 A11 1.96694 -0.00004 0.00000 -0.00542 -0.00726 1.95968 A12 1.85483 -0.00001 0.00000 0.00183 0.00107 1.85590 A13 1.94649 0.00005 0.00000 -0.00572 -0.00551 1.94098 A14 1.84500 -0.00001 0.00000 0.01122 0.01215 1.85714 A15 1.94851 0.00003 0.00000 0.00091 0.00121 1.94972 A16 1.89468 0.00001 0.00000 -0.00328 -0.00294 1.89174 A17 1.96285 0.00000 0.00000 0.00654 0.00550 1.96835 A18 1.85261 0.00000 0.00000 0.00372 0.00354 1.85616 A19 1.94480 -0.00001 0.00000 -0.00162 -0.00132 1.94348 A20 1.85370 -0.00004 0.00000 -0.00694 -0.00662 1.84708 A21 1.81189 0.00008 0.00000 0.08292 0.08336 1.89525 A22 2.12567 0.00010 0.00000 0.07576 0.07528 2.20095 A23 0.87458 0.00011 0.00000 0.02025 0.01980 0.89438 A24 1.30361 0.00002 0.00000 0.06023 0.06012 1.36373 A25 2.08296 0.00003 0.00000 0.00263 0.00280 2.08576 A26 2.09422 0.00002 0.00000 0.00369 0.00384 2.09805 A27 2.07848 -0.00005 0.00000 -0.00508 -0.00540 2.07308 A28 2.08340 0.00001 0.00000 0.00066 0.00078 2.08418 A29 2.07537 -0.00001 0.00000 0.00313 0.00291 2.07828 A30 2.09719 0.00001 0.00000 -0.00160 -0.00152 2.09566 A31 2.09309 0.00003 0.00000 -0.00758 -0.00767 2.08542 A32 2.02428 -0.00007 0.00000 -0.00371 -0.00312 2.02116 A33 1.71108 -0.00002 0.00000 0.01622 0.01572 1.72680 A34 2.13618 0.00004 0.00000 0.02342 0.02288 2.15906 A35 2.09257 0.00004 0.00000 0.00888 0.00843 2.10101 A36 1.64428 0.00001 0.00000 -0.00411 -0.00372 1.64056 A37 1.50119 -0.00004 0.00000 -0.01401 -0.01380 1.48739 A38 1.43285 0.00003 0.00000 0.00093 0.00107 1.43392 A39 2.07962 0.00007 0.00000 0.01786 0.01812 2.09773 A40 2.02555 -0.00001 0.00000 -0.00161 -0.00129 2.02426 A41 1.73649 -0.00004 0.00000 -0.03122 -0.03177 1.70472 A42 2.16563 -0.00008 0.00000 -0.03273 -0.03356 2.13207 A43 2.09912 -0.00005 0.00000 -0.00996 -0.01059 2.08853 A44 1.64028 0.00002 0.00000 0.00972 0.00993 1.65021 A45 1.49447 0.00004 0.00000 0.01377 0.01425 1.50872 A46 1.42745 0.00000 0.00000 -0.00183 -0.00179 1.42566 A47 1.69029 -0.00013 0.00000 -0.01931 -0.01941 1.67088 A48 1.54426 -0.00019 0.00000 -0.03068 -0.03065 1.51361 A49 2.08861 -0.00007 0.00000 0.00111 0.00088 2.08950 A50 1.88431 0.00012 0.00000 0.00510 0.00504 1.88935 A51 1.86721 0.00009 0.00000 0.01526 0.01508 1.88229 A52 1.32063 -0.00002 0.00000 -0.00570 -0.00552 1.31512 A53 2.28035 0.00009 0.00000 0.01815 0.01781 2.29816 A54 2.20906 -0.00001 0.00000 0.00203 0.00223 2.21129 A55 1.66989 0.00007 0.00000 0.04737 0.04756 1.71745 A56 1.52081 0.00007 0.00000 0.05070 0.05123 1.57205 A57 1.88498 0.00003 0.00000 -0.00028 -0.00075 1.88423 A58 2.09160 -0.00006 0.00000 -0.00538 -0.00528 2.08632 A59 0.79815 0.00004 0.00000 0.02576 0.02549 0.82363 A60 0.90452 0.00003 0.00000 0.02388 0.02400 0.92852 A61 1.74432 0.00003 0.00000 -0.00126 -0.00128 1.74304 A62 2.20106 -0.00003 0.00000 -0.00546 -0.00589 2.19516 A63 1.88172 -0.00002 0.00000 -0.01448 -0.01481 1.86691 A64 2.29826 -0.00002 0.00000 -0.01726 -0.01794 2.28032 A65 1.31916 -0.00004 0.00000 -0.02366 -0.02383 1.29533 A66 2.20883 0.00001 0.00000 0.00215 0.00249 2.21132 D1 3.04031 -0.00006 0.00000 -0.00088 -0.00087 3.03944 D2 -0.11768 -0.00003 0.00000 -0.00296 -0.00314 -0.12082 D3 -1.84667 -0.00013 0.00000 -0.03377 -0.03344 -1.88011 D4 -2.23405 -0.00009 0.00000 -0.03179 -0.03155 -2.26560 D5 2.78318 0.00003 0.00000 -0.00632 -0.00604 2.77713 D6 0.07977 -0.00005 0.00000 -0.02355 -0.02354 0.05623 D7 1.27650 -0.00010 0.00000 -0.03611 -0.03600 1.24050 D8 0.88912 -0.00007 0.00000 -0.03413 -0.03411 0.85501 D9 -0.37684 0.00006 0.00000 -0.00866 -0.00860 -0.38544 D10 -3.08025 -0.00002 0.00000 -0.02590 -0.02610 -3.10635 D11 -3.05368 0.00002 0.00000 0.03997 0.04028 -3.01339 D12 1.76476 0.00000 0.00000 -0.02298 -0.02354 1.74123 D13 0.10934 0.00006 0.00000 0.02600 0.02608 0.13542 D14 -1.75434 0.00035 0.00000 -0.00272 -0.00318 -1.75751 D15 1.87767 -0.00009 0.00000 -0.03819 -0.03818 1.83949 D16 2.26714 -0.00008 0.00000 -0.03926 -0.03879 2.22835 D17 -0.05665 -0.00010 0.00000 -0.04080 -0.04073 -0.09739 D18 -2.76687 -0.00007 0.00000 -0.03433 -0.03439 -2.80125 D19 -1.23988 -0.00005 0.00000 -0.05389 -0.05412 -1.29400 D20 -0.85041 -0.00004 0.00000 -0.05496 -0.05473 -0.90514 D21 3.10898 -0.00006 0.00000 -0.05650 -0.05667 3.05231 D22 0.39877 -0.00003 0.00000 -0.05003 -0.05033 0.34844 D23 -0.05907 0.00007 0.00000 0.10733 0.10721 0.04813 D24 1.97714 0.00010 0.00000 0.11038 0.11042 2.08757 D25 -2.26014 0.00006 0.00000 0.10360 0.10362 -2.15652 D26 -2.09776 0.00007 0.00000 0.10497 0.10499 -1.99277 D27 -0.06154 0.00010 0.00000 0.10802 0.10820 0.04666 D28 1.98436 0.00006 0.00000 0.10124 0.10140 2.08576 D29 2.14963 0.00007 0.00000 0.09148 0.09135 2.24098 D30 -2.09734 0.00010 0.00000 0.09454 0.09456 -2.00278 D31 -0.05144 0.00006 0.00000 0.08775 0.08776 0.03632 D32 1.42803 -0.00003 0.00000 0.00496 0.00465 1.43268 D33 1.79070 0.00004 0.00000 0.02210 0.02289 1.81359 D34 1.47943 -0.00005 0.00000 0.00077 0.00081 1.48024 D35 -2.79420 0.00002 0.00000 0.00897 0.00905 -2.78515 D36 -2.43153 0.00009 0.00000 0.02612 0.02729 -2.40423 D37 -2.74279 0.00000 0.00000 0.00478 0.00521 -2.73759 D38 -0.79175 0.00002 0.00000 0.02045 0.02129 -0.77046 D39 -0.42908 0.00010 0.00000 0.03760 0.03954 -0.38954 D40 -0.74035 0.00000 0.00000 0.01626 0.01745 -0.72290 D41 0.61296 -0.00003 0.00000 -0.07083 -0.07093 0.54202 D42 -2.94335 -0.00002 0.00000 -0.05776 -0.05768 -3.00104 D43 -1.13262 -0.00005 0.00000 -0.06845 -0.06800 -1.20062 D44 -1.23329 -0.00008 0.00000 -0.08069 -0.08033 -1.31362 D45 2.82412 -0.00009 0.00000 -0.08602 -0.08558 2.73854 D46 -0.73219 -0.00008 0.00000 -0.07295 -0.07233 -0.80452 D47 1.07854 -0.00011 0.00000 -0.08364 -0.08265 0.99590 D48 0.97787 -0.00014 0.00000 -0.09588 -0.09497 0.88290 D49 -1.45055 -0.00007 0.00000 -0.08032 -0.08017 -1.53072 D50 1.27632 -0.00007 0.00000 -0.06725 -0.06692 1.20940 D51 3.08706 -0.00010 0.00000 -0.07793 -0.07724 3.00982 D52 2.98638 -0.00012 0.00000 -0.09018 -0.08956 2.89682 D53 -0.53520 -0.00008 0.00000 -0.06283 -0.06278 -0.59798 D54 3.00837 -0.00006 0.00000 -0.05867 -0.05874 2.94963 D55 1.20322 -0.00008 0.00000 -0.05964 -0.05958 1.14364 D56 1.30917 -0.00008 0.00000 -0.07072 -0.07113 1.23803 D57 -2.73827 -0.00011 0.00000 -0.06791 -0.06771 -2.80598 D58 0.80530 -0.00009 0.00000 -0.06374 -0.06366 0.74164 D59 -0.99986 -0.00011 0.00000 -0.06472 -0.06450 -1.06436 D60 -0.89391 -0.00011 0.00000 -0.07579 -0.07606 -0.96996 D61 1.53492 -0.00009 0.00000 -0.06755 -0.06749 1.46743 D62 -1.20469 -0.00007 0.00000 -0.06339 -0.06344 -1.26814 D63 -3.00985 -0.00009 0.00000 -0.06436 -0.06428 -3.07413 D64 -2.90390 -0.00009 0.00000 -0.07544 -0.07584 -2.97974 D65 -2.16381 -0.00005 0.00000 -0.03451 -0.03497 -2.19878 D66 -1.62462 -0.00006 0.00000 -0.04961 -0.04985 -1.67447 D67 2.28256 0.00001 0.00000 -0.01330 -0.01399 2.26857 D68 -1.36155 0.00005 0.00000 -0.02035 -0.02097 -1.38252 D69 0.63163 -0.00010 0.00000 -0.03539 -0.03469 0.59694 D70 1.17083 -0.00011 0.00000 -0.05049 -0.04957 1.12126 D71 -1.20518 -0.00004 0.00000 -0.01418 -0.01371 -1.21889 D72 1.43389 0.00000 0.00000 -0.02123 -0.02069 1.41320 D73 -0.00750 0.00001 0.00000 0.01667 0.01670 0.00920 D74 -2.90104 -0.00001 0.00000 0.00714 0.00704 -2.89400 D75 2.88426 -0.00001 0.00000 0.02273 0.02283 2.90709 D76 -0.00927 -0.00003 0.00000 0.01320 0.01316 0.00389 D77 -2.78841 0.00003 0.00000 0.01245 0.01213 -2.77629 D78 -0.06454 -0.00001 0.00000 0.00503 0.00502 -0.05953 D79 1.71838 0.00005 0.00000 -0.00257 -0.00249 1.71589 D80 1.30583 0.00000 0.00000 -0.00396 -0.00381 1.30202 D81 0.60465 0.00005 0.00000 0.00651 0.00612 0.61077 D82 -2.95467 0.00001 0.00000 -0.00090 -0.00099 -2.95566 D83 -1.17174 0.00007 0.00000 -0.00851 -0.00849 -1.18024 D84 -1.58430 0.00002 0.00000 -0.00989 -0.00981 -1.59411 D85 -0.61605 0.00001 0.00000 0.01481 0.01530 -0.60075 D86 2.95802 -0.00001 0.00000 -0.00122 -0.00101 2.95701 D87 1.18491 -0.00001 0.00000 -0.01216 -0.01221 1.17270 D88 1.59934 -0.00004 0.00000 -0.00955 -0.00956 1.58978 D89 2.77560 -0.00001 0.00000 0.00486 0.00523 2.78083 D90 0.06649 -0.00003 0.00000 -0.01117 -0.01108 0.05541 D91 -1.70662 -0.00003 0.00000 -0.02210 -0.02228 -1.72890 D92 -1.29220 -0.00007 0.00000 -0.01949 -0.01963 -1.31182 D93 0.83427 0.00013 0.00000 0.03036 0.03039 0.86466 D94 -1.10636 0.00003 0.00000 0.02833 0.02872 -1.07764 D95 2.94674 0.00015 0.00000 0.02451 0.02443 2.97117 D96 1.00612 0.00005 0.00000 0.02248 0.02275 1.02887 D97 -0.84893 0.00003 0.00000 0.02358 0.02408 -0.82486 D98 -0.42261 0.00000 0.00000 0.01565 0.01611 -0.40650 D99 1.08815 0.00008 0.00000 0.03806 0.03779 1.12594 D100 -2.95114 -0.00004 0.00000 0.00850 0.00892 -2.94222 D101 -2.52481 -0.00007 0.00000 0.00058 0.00095 -2.52386 D102 -1.01405 0.00002 0.00000 0.02298 0.02262 -0.99143 D103 -0.01408 0.00011 0.00000 0.03922 0.03935 0.02527 D104 -0.98821 0.00007 0.00000 0.01955 0.01937 -0.96884 D105 -1.80022 0.00002 0.00000 -0.00812 -0.00779 -1.80801 D106 -1.80564 -0.00001 0.00000 -0.02436 -0.02373 -1.82937 D107 2.65905 0.00005 0.00000 0.02974 0.02986 2.68891 D108 1.78885 0.00005 0.00000 0.02575 0.02567 1.81452 D109 0.81472 0.00001 0.00000 0.00608 0.00569 0.82041 D110 0.00271 -0.00004 0.00000 -0.02160 -0.02147 -0.01876 D111 -0.00271 -0.00007 0.00000 -0.03784 -0.03741 -0.04012 D112 -1.82120 -0.00001 0.00000 0.01627 0.01618 -1.80502 D113 1.80079 0.00000 0.00000 0.01030 0.00992 1.81070 D114 0.82665 -0.00004 0.00000 -0.00937 -0.01006 0.81659 D115 0.01465 -0.00009 0.00000 -0.03704 -0.03722 -0.02258 D116 0.00922 -0.00012 0.00000 -0.05328 -0.05316 -0.04394 D117 -1.80927 -0.00006 0.00000 0.00082 0.00043 -1.80884 D118 -2.67875 0.00004 0.00000 0.02067 0.02064 -2.65811 D119 2.63030 0.00001 0.00000 0.00100 0.00066 2.63096 D120 1.81829 -0.00004 0.00000 -0.02667 -0.02650 1.79179 D121 1.81287 -0.00008 0.00000 -0.04291 -0.04244 1.77043 D122 -0.00562 -0.00001 0.00000 0.01119 0.01115 0.00553 Item Value Threshold Converged? Maximum Force 0.003295 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.174286 0.001800 NO RMS Displacement 0.031116 0.001200 NO Predicted change in Energy=-7.596753D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.989249 -0.491513 2.725385 2 6 0 2.084377 1.729709 3.274963 3 8 0 1.629560 0.796783 2.338781 4 8 0 1.787727 2.881664 3.225962 5 8 0 1.623420 -1.451569 2.137976 6 6 0 4.728741 1.513308 2.017227 7 6 0 4.651524 0.001178 1.633895 8 1 0 3.858516 2.053727 1.678671 9 1 0 5.579098 1.956619 1.511013 10 1 0 3.765412 -0.220177 1.058733 11 1 0 5.496538 -0.233599 0.995459 12 6 0 5.580119 -0.553530 3.881176 13 1 0 5.945219 -1.296377 4.564199 14 6 0 5.676111 0.800030 4.219760 15 1 0 6.121729 1.078968 5.155264 16 6 0 4.773380 -0.916036 2.835338 17 1 0 4.544852 -1.950536 2.658850 18 6 0 4.958806 1.718809 3.500064 19 1 0 4.888161 2.731408 3.851315 20 6 0 2.866373 -0.349736 3.903923 21 1 0 2.996204 -1.172316 4.567250 22 6 0 2.943440 0.980410 4.224020 23 1 0 3.148835 1.391765 5.180736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290178 0.000000 3 O 1.392317 1.397729 0.000000 4 O 3.416067 1.190547 2.271307 0.000000 5 O 1.183465 3.409656 2.257310 4.470752 0.000000 6 C 3.467796 2.936221 3.197144 3.461647 4.295125 7 C 2.919213 3.503023 3.203455 4.362707 3.396173 8 H 3.326863 2.408466 2.642707 2.714361 4.182549 9 H 4.511659 3.921235 4.198723 4.262775 5.258918 10 H 2.450737 3.397001 2.689721 4.269607 2.696150 11 H 3.919215 4.549018 4.221342 5.332475 4.217801 12 C 3.772804 4.219110 4.450758 5.158692 4.415959 13 H 4.436073 5.072024 5.287601 6.044142 4.958688 14 C 4.182606 3.828512 4.462362 4.521103 5.082109 15 H 5.044612 4.501023 5.309594 5.074987 5.978498 16 C 2.818456 3.797891 3.614405 4.846570 3.270376 17 H 2.943516 4.469647 4.018599 5.592273 3.009160 18 C 3.782052 2.883250 3.644529 3.388673 4.799102 19 H 4.478686 3.032620 4.080320 3.166438 5.575963 20 C 1.475940 2.308939 2.300844 3.473479 2.424363 21 H 2.206789 3.305024 3.272788 4.437817 2.804263 22 C 2.307150 1.483289 2.305239 2.438557 3.465336 23 H 3.304561 2.208902 3.277028 2.809548 4.435068 6 7 8 9 10 6 C 0.000000 7 C 1.561872 0.000000 8 H 1.078871 2.200869 0.000000 9 H 1.084382 2.167774 1.731456 0.000000 10 H 2.202653 1.079353 2.358735 2.869225 0.000000 11 H 2.164533 1.084790 2.895126 2.251592 1.732334 12 C 2.910494 2.494046 3.822660 3.452322 3.372013 13 H 3.982615 3.456006 4.889151 4.476380 4.265918 14 C 2.501486 2.893898 3.366384 2.946935 3.831930 15 H 3.460686 3.965246 4.261336 3.787517 4.901181 16 C 2.563789 1.516442 3.315772 3.264226 2.157903 17 H 3.527565 2.207057 4.179226 4.201555 2.482347 18 C 1.514585 2.554851 2.154130 2.097055 3.338256 19 H 2.207502 3.525211 2.497959 2.560216 4.215559 20 C 3.240211 2.909112 3.422386 4.290008 2.986664 21 H 4.088628 3.566756 4.415294 5.079583 3.715904 22 C 2.888116 3.253489 2.910012 3.906415 3.483689 23 H 3.538173 4.095350 3.634047 4.437579 4.468717 11 12 13 14 15 11 H 0.000000 12 C 2.904601 0.000000 13 H 3.750562 1.073145 0.000000 14 C 3.390686 1.398563 2.141490 0.000000 15 H 4.406549 2.140488 2.454136 1.073102 0.000000 16 C 2.091371 1.369678 2.122929 2.382527 3.343673 17 H 2.573023 2.125438 2.453428 3.358840 4.230428 18 C 3.220884 2.386378 3.346153 1.369907 2.121667 19 H 4.161406 3.357159 4.224764 2.118217 2.439781 20 C 3.923062 2.721483 3.288067 3.052269 3.768872 21 H 4.459882 2.744123 2.951625 3.345565 3.896530 22 C 4.291355 3.069624 3.782877 2.738622 3.313374 23 H 5.066562 3.374043 3.927593 2.767806 2.989412 16 17 18 19 20 16 C 0.000000 17 H 1.074041 0.000000 18 C 2.723720 3.787227 0.000000 19 H 3.788039 4.843598 1.074117 0.000000 20 C 2.258151 2.632501 2.969891 3.685626 0.000000 21 H 2.494705 2.577970 3.653668 4.396718 1.064658 22 C 2.978863 3.688458 2.265180 2.643263 1.370288 23 H 3.669603 4.413587 2.491507 2.566565 2.177811 21 22 23 21 H 0.000000 22 C 2.180555 0.000000 23 H 2.640865 1.061464 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.393546 1.180548 -0.205946 2 6 0 -1.494860 -1.107369 -0.196608 3 8 0 -1.969468 0.065592 0.397158 4 8 0 -1.938759 -2.180919 0.063867 5 8 0 -1.722766 2.284613 0.064689 6 6 0 0.924924 -0.805584 1.438922 7 6 0 0.980250 0.755308 1.439068 8 1 0 -0.048938 -1.168435 1.728564 9 1 0 1.622228 -1.177580 2.181398 10 1 0 0.049965 1.187777 1.774543 11 1 0 1.737279 1.070839 2.149080 12 6 0 2.312978 0.647810 -0.666292 13 1 0 2.871809 1.161913 -1.424610 14 6 0 2.289061 -0.750518 -0.657154 15 1 0 2.837236 -1.291893 -1.404125 16 6 0 1.404331 1.327878 0.100444 17 1 0 1.283564 2.389000 -0.013567 18 6 0 1.357255 -1.395408 0.112587 19 1 0 1.215222 -2.454097 -0.000243 20 6 0 -0.367204 0.674087 -1.137888 21 1 0 -0.031822 1.289831 -1.939059 22 6 0 -0.409602 -0.695429 -1.120007 23 1 0 -0.110122 -1.349591 -1.900449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2067437 0.8954523 0.6833093 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 824.0900450230 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) = -605.603186222 A.U. after 15 cycles Convg = 0.6046D-08 -V/T = 2.0018 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 0.002689655 0.010594870 0.005369612 2 6 0.001721247 -0.003055196 -0.000093372 3 8 -0.001577057 0.004641613 -0.000967192 4 8 0.000376509 -0.000014370 -0.000827842 5 8 -0.004776097 -0.013177475 -0.007716619 6 6 -0.001245784 -0.002082081 -0.001121728 7 6 0.000093063 0.001925638 -0.001088481 8 1 0.000396879 0.000086848 -0.000710860 9 1 0.000269228 -0.000257406 -0.000131530 10 1 -0.000098493 0.000352843 0.000074080 11 1 -0.000142949 -0.000062368 -0.000279513 12 6 -0.000579426 0.000339363 -0.000528103 13 1 -0.000151688 0.000085683 0.000120567 14 6 0.000625114 0.000449829 -0.001065983 15 1 -0.000440718 -0.000033655 0.000182592 16 6 0.000679391 -0.000557773 0.000692777 17 1 0.000381912 -0.000122796 0.000449573 18 6 0.001042244 0.001252388 0.002200044 19 1 -0.000045879 0.000167012 -0.000167729 20 6 0.002080054 -0.003080533 0.003189801 21 1 -0.000271381 0.001075964 -0.000534621 22 6 -0.000522284 0.001396527 0.001323911 23 1 -0.000503540 0.000075075 0.001630617 ------------------------------------------------------------------- Cartesian Forces: Max 0.013177475 RMS 0.002691481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015996393 RMS 0.001184952 Search for a saddle point. Step number 51 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 26 27 28 29 30 32 33 34 36 37 38 39 41 42 43 44 46 48 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04370 0.00025 0.00190 0.00412 0.00443 Eigenvalues --- 0.00912 0.01029 0.01141 0.01270 0.01534 Eigenvalues --- 0.01645 0.01728 0.01912 0.02050 0.02220 Eigenvalues --- 0.02562 0.02991 0.03204 0.03252 0.03353 Eigenvalues --- 0.03729 0.04091 0.04283 0.04438 0.04589 Eigenvalues --- 0.05922 0.06263 0.06476 0.07160 0.07357 Eigenvalues --- 0.07859 0.08951 0.09380 0.11402 0.13490 Eigenvalues --- 0.14026 0.14258 0.15079 0.17480 0.18591 Eigenvalues --- 0.19623 0.20796 0.21703 0.23262 0.25048 Eigenvalues --- 0.27888 0.29824 0.30052 0.31006 0.31508 Eigenvalues --- 0.31798 0.33041 0.39955 0.40188 0.40236 Eigenvalues --- 0.40495 0.40879 0.42919 0.47173 0.51253 Eigenvalues --- 0.57419 0.71398 0.89397 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R24 R29 1 -0.44896 -0.37159 -0.28827 -0.27146 -0.23836 R28 D107 D22 D77 D18 1 -0.16718 -0.14033 0.13428 0.11998 0.11684 RFO step: Lambda0=1.361848364D-05 Lambda=-7.75317941D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01345862 RMS(Int)= 0.00014116 Iteration 2 RMS(Cart)= 0.00012343 RMS(Int)= 0.00007005 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63110 0.00276 0.00000 0.00648 0.00648 2.63758 R2 2.23642 0.01600 0.00000 0.01515 0.01515 2.25158 R3 2.78912 0.00387 0.00000 0.01308 0.01307 2.80219 R4 2.64133 -0.00073 0.00000 -0.00383 -0.00383 2.63750 R5 2.24981 0.00014 0.00000 0.00119 0.00119 2.25100 R6 4.55134 -0.00002 0.00000 0.02097 0.02122 4.57256 R7 2.80301 -0.00013 0.00000 -0.00418 -0.00406 2.79895 R8 5.12940 -0.00054 0.00000 -0.04409 -0.04412 5.08528 R9 2.95151 -0.00130 0.00000 -0.00619 -0.00614 2.94537 R10 2.03877 -0.00039 0.00000 -0.00044 -0.00026 2.03851 R11 2.04919 0.00017 0.00000 0.00072 0.00072 2.04990 R12 2.86215 0.00159 0.00000 0.00932 0.00929 2.87144 R13 2.03968 -0.00003 0.00000 -0.00055 -0.00055 2.03913 R14 2.04996 0.00007 0.00000 -0.00001 -0.00001 2.04994 R15 2.86566 0.00146 0.00000 0.00491 0.00498 2.87064 R16 5.49913 0.00083 0.00000 0.07820 0.07791 5.57703 R17 2.02795 -0.00003 0.00000 0.00001 0.00001 2.02796 R18 2.64290 0.00019 0.00000 -0.00165 -0.00172 2.64118 R19 2.58832 -0.00027 0.00000 0.00076 0.00073 2.58904 R20 2.02787 -0.00003 0.00000 0.00003 0.00003 2.02790 R21 2.58875 -0.00082 0.00000 -0.00033 -0.00036 2.58839 R22 2.02964 0.00016 0.00000 -0.00029 -0.00024 2.02941 R23 4.26729 0.00016 0.00000 -0.00079 -0.00082 4.26647 R24 4.71431 0.00020 0.00000 0.01584 0.01580 4.73011 R25 4.97471 -0.00008 0.00000 0.00341 0.00340 4.97811 R26 2.02979 -0.00012 0.00000 -0.00050 -0.00057 2.02922 R27 4.28057 0.00019 0.00000 -0.00305 -0.00306 4.27751 R28 4.70827 0.00064 0.00000 0.02865 0.02866 4.73693 R29 4.99504 0.00020 0.00000 -0.00291 -0.00287 4.99217 R30 2.01191 -0.00128 0.00000 -0.00334 -0.00327 2.00864 R31 2.58947 0.00131 0.00000 0.00628 0.00629 2.59576 R32 2.00588 0.00108 0.00000 0.00371 0.00376 2.00964 A1 2.13287 0.00073 0.00000 0.00087 0.00089 2.13376 A2 1.86122 -0.00069 0.00000 0.00046 0.00042 1.86165 A3 2.28890 -0.00004 0.00000 -0.00133 -0.00131 2.28759 A4 2.13788 -0.00157 0.00000 -0.00532 -0.00544 2.13245 A5 1.45611 -0.00002 0.00000 0.00218 0.00205 1.45817 A6 1.85442 0.00197 0.00000 0.00851 0.00843 1.86285 A7 2.29086 -0.00040 0.00000 -0.00325 -0.00309 2.28777 A8 1.92575 -0.00061 0.00000 -0.00305 -0.00307 1.92268 A9 1.94772 0.00005 0.00000 -0.00017 -0.00013 1.94759 A10 1.89652 -0.00027 0.00000 -0.00162 -0.00157 1.89495 A11 1.95968 0.00043 0.00000 0.00530 0.00514 1.96482 A12 1.85590 0.00006 0.00000 -0.00146 -0.00150 1.85440 A13 1.94098 -0.00025 0.00000 0.00315 0.00318 1.94416 A14 1.85714 -0.00005 0.00000 -0.00603 -0.00597 1.85118 A15 1.94972 -0.00001 0.00000 -0.00128 -0.00127 1.94845 A16 1.89174 -0.00005 0.00000 0.00246 0.00252 1.89427 A17 1.96835 -0.00020 0.00000 -0.00268 -0.00279 1.96556 A18 1.85616 -0.00007 0.00000 -0.00106 -0.00108 1.85508 A19 1.94348 0.00017 0.00000 0.00136 0.00139 1.94486 A20 1.84708 0.00017 0.00000 0.00151 0.00155 1.84863 A21 1.89525 -0.00004 0.00000 -0.03205 -0.03202 1.86323 A22 2.20095 0.00003 0.00000 -0.03068 -0.03082 2.17013 A23 0.89438 -0.00013 0.00000 -0.00605 -0.00622 0.88816 A24 1.36373 0.00011 0.00000 -0.02202 -0.02200 1.34173 A25 2.08576 -0.00026 0.00000 -0.00240 -0.00239 2.08337 A26 2.09805 -0.00014 0.00000 -0.00196 -0.00193 2.09612 A27 2.07308 0.00040 0.00000 0.00370 0.00367 2.07675 A28 2.08418 0.00010 0.00000 -0.00044 -0.00043 2.08375 A29 2.07828 -0.00004 0.00000 -0.00086 -0.00089 2.07739 A30 2.09566 -0.00009 0.00000 -0.00060 -0.00061 2.09505 A31 2.08542 -0.00025 0.00000 0.00009 0.00011 2.08552 A32 2.02116 0.00049 0.00000 0.00353 0.00360 2.02476 A33 1.72680 0.00020 0.00000 -0.00182 -0.00187 1.72492 A34 2.15906 -0.00011 0.00000 -0.00556 -0.00566 2.15341 A35 2.10101 -0.00022 0.00000 -0.00514 -0.00522 2.09578 A36 1.64056 -0.00008 0.00000 0.00281 0.00284 1.64340 A37 1.48739 0.00012 0.00000 0.00944 0.00944 1.49683 A38 1.43392 -0.00014 0.00000 -0.00266 -0.00260 1.43132 A39 2.09773 -0.00029 0.00000 -0.00914 -0.00907 2.08867 A40 2.02426 0.00009 0.00000 0.00029 0.00031 2.02457 A41 1.70472 -0.00010 0.00000 0.01132 0.01124 1.71596 A42 2.13207 0.00010 0.00000 0.01107 0.01088 2.14295 A43 2.08853 0.00019 0.00000 0.00630 0.00619 2.09472 A44 1.65021 0.00008 0.00000 -0.00494 -0.00490 1.64531 A45 1.50872 0.00006 0.00000 -0.00655 -0.00644 1.50228 A46 1.42566 -0.00004 0.00000 0.00518 0.00518 1.43085 A47 1.67088 0.00012 0.00000 0.00817 0.00811 1.67900 A48 1.51361 0.00042 0.00000 0.01593 0.01593 1.52954 A49 2.08950 0.00033 0.00000 0.00086 0.00078 2.09028 A50 1.88935 -0.00034 0.00000 -0.00469 -0.00472 1.88463 A51 1.88229 -0.00031 0.00000 -0.00524 -0.00526 1.87703 A52 1.31512 0.00012 0.00000 0.00330 0.00335 1.31847 A53 2.29816 -0.00026 0.00000 -0.00569 -0.00579 2.29236 A54 2.21129 -0.00005 0.00000 -0.00189 -0.00185 2.20944 A55 1.71745 -0.00019 0.00000 -0.02869 -0.02865 1.68880 A56 1.57205 -0.00006 0.00000 -0.02985 -0.02975 1.54229 A57 1.88423 -0.00031 0.00000 0.00071 0.00057 1.88480 A58 2.08632 0.00038 0.00000 0.00264 0.00279 2.08912 A59 0.82363 0.00005 0.00000 -0.00878 -0.00880 0.81483 A60 0.92852 0.00008 0.00000 -0.00824 -0.00821 0.92031 A61 1.74304 -0.00015 0.00000 -0.00537 -0.00537 1.73766 A62 2.19516 0.00018 0.00000 0.01319 0.01313 2.20830 A63 1.86691 0.00008 0.00000 0.00538 0.00528 1.87219 A64 2.28032 0.00003 0.00000 0.00588 0.00568 2.28600 A65 1.29533 0.00007 0.00000 0.01923 0.01920 1.31453 A66 2.21132 -0.00001 0.00000 -0.00180 -0.00181 2.20950 D1 3.03944 0.00030 0.00000 0.00277 0.00275 3.04219 D2 -0.12082 0.00017 0.00000 0.00293 0.00286 -0.11797 D3 -1.88011 0.00046 0.00000 0.01605 0.01612 -1.86400 D4 -2.26560 0.00028 0.00000 0.01337 0.01347 -2.25213 D5 2.77713 -0.00003 0.00000 -0.00022 -0.00015 2.77698 D6 0.05623 0.00010 0.00000 0.01249 0.01249 0.06872 D7 1.24050 0.00033 0.00000 0.01626 0.01627 1.25677 D8 0.85501 0.00015 0.00000 0.01358 0.01362 0.86863 D9 -0.38544 -0.00017 0.00000 -0.00001 0.00000 -0.38544 D10 -3.10635 -0.00004 0.00000 0.01271 0.01264 -3.09370 D11 -3.01339 -0.00010 0.00000 -0.02318 -0.02307 -3.03646 D12 1.74123 0.00004 0.00000 0.01266 0.01261 1.75383 D13 0.13542 -0.00017 0.00000 -0.01534 -0.01535 0.12008 D14 -1.75751 -0.00150 0.00000 -0.01246 -0.01245 -1.76996 D15 1.83949 0.00015 0.00000 0.01745 0.01753 1.85703 D16 2.22835 0.00014 0.00000 0.01632 0.01657 2.24491 D17 -0.09739 0.00023 0.00000 0.02298 0.02306 -0.07433 D18 -2.80125 0.00012 0.00000 0.02042 0.02050 -2.78075 D19 -1.29400 0.00008 0.00000 0.02625 0.02622 -1.26778 D20 -0.90514 0.00007 0.00000 0.02512 0.02525 -0.87989 D21 3.05231 0.00016 0.00000 0.03177 0.03174 3.08405 D22 0.34844 0.00005 0.00000 0.02922 0.02918 0.37762 D23 0.04813 0.00004 0.00000 -0.03394 -0.03394 0.01419 D24 2.08757 -0.00008 0.00000 -0.03445 -0.03444 2.05313 D25 -2.15652 -0.00002 0.00000 -0.03259 -0.03255 -2.18907 D26 -1.99277 0.00010 0.00000 -0.03106 -0.03108 -2.02384 D27 0.04666 -0.00002 0.00000 -0.03157 -0.03157 0.01510 D28 2.08576 0.00004 0.00000 -0.02971 -0.02968 2.05608 D29 2.24098 0.00007 0.00000 -0.02574 -0.02575 2.21522 D30 -2.00278 -0.00005 0.00000 -0.02625 -0.02625 -2.02902 D31 0.03632 0.00001 0.00000 -0.02438 -0.02436 0.01196 D32 1.43268 0.00017 0.00000 0.00707 0.00698 1.43966 D33 1.81359 0.00023 0.00000 0.00671 0.00667 1.82026 D34 1.48024 0.00039 0.00000 0.00307 0.00309 1.48333 D35 -2.78515 -0.00009 0.00000 0.00414 0.00411 -2.78103 D36 -2.40423 -0.00003 0.00000 0.00378 0.00380 -2.40043 D37 -2.73759 0.00013 0.00000 0.00014 0.00022 -2.73737 D38 -0.77046 -0.00024 0.00000 -0.00225 -0.00221 -0.77267 D39 -0.38954 -0.00018 0.00000 -0.00261 -0.00252 -0.39207 D40 -0.72290 -0.00002 0.00000 -0.00625 -0.00611 -0.72900 D41 0.54202 -0.00003 0.00000 0.02178 0.02177 0.56380 D42 -3.00104 -0.00001 0.00000 0.01665 0.01667 -2.98437 D43 -1.20062 0.00001 0.00000 0.02284 0.02291 -1.17771 D44 -1.31362 0.00005 0.00000 0.02988 0.02991 -1.28371 D45 2.73854 0.00017 0.00000 0.02814 0.02814 2.76668 D46 -0.80452 0.00018 0.00000 0.02301 0.02303 -0.78149 D47 0.99590 0.00021 0.00000 0.02920 0.02927 1.02517 D48 0.88290 0.00025 0.00000 0.03625 0.03627 0.91917 D49 -1.53072 0.00009 0.00000 0.02458 0.02458 -1.50615 D50 1.20940 0.00010 0.00000 0.01945 0.01947 1.22887 D51 3.00982 0.00013 0.00000 0.02564 0.02571 3.03553 D52 2.89682 0.00016 0.00000 0.03268 0.03271 2.92953 D53 -0.59798 0.00020 0.00000 0.01572 0.01570 -0.58229 D54 2.94963 0.00019 0.00000 0.02081 0.02079 2.97042 D55 1.14364 0.00016 0.00000 0.01796 0.01795 1.16159 D56 1.23803 0.00008 0.00000 0.02500 0.02490 1.26293 D57 -2.80598 0.00024 0.00000 0.01848 0.01850 -2.78748 D58 0.74164 0.00023 0.00000 0.02357 0.02359 0.76523 D59 -1.06436 0.00020 0.00000 0.02072 0.02075 -1.04361 D60 -0.96996 0.00012 0.00000 0.02775 0.02770 -0.94226 D61 1.46743 0.00014 0.00000 0.01820 0.01820 1.48564 D62 -1.26814 0.00013 0.00000 0.02329 0.02329 -1.24485 D63 -3.07413 0.00010 0.00000 0.02044 0.02045 -3.05368 D64 -2.97974 0.00002 0.00000 0.02747 0.02741 -2.95233 D65 -2.19878 0.00025 0.00000 0.02581 0.02591 -2.17287 D66 -1.67447 0.00015 0.00000 0.02965 0.02975 -1.64471 D67 2.26857 0.00002 0.00000 0.01311 0.01318 2.28175 D68 -1.38252 0.00003 0.00000 0.02153 0.02162 -1.36090 D69 0.59694 0.00039 0.00000 0.01221 0.01227 0.60921 D70 1.12126 0.00029 0.00000 0.01605 0.01611 1.13737 D71 -1.21889 0.00016 0.00000 -0.00049 -0.00047 -1.21936 D72 1.41320 0.00017 0.00000 0.00793 0.00798 1.42118 D73 0.00920 -0.00007 0.00000 -0.00842 -0.00840 0.00080 D74 -2.89400 0.00010 0.00000 0.00051 0.00054 -2.89346 D75 2.90709 -0.00005 0.00000 -0.01166 -0.01163 2.89546 D76 0.00389 0.00013 0.00000 -0.00272 -0.00269 0.00120 D77 -2.77629 -0.00011 0.00000 -0.00252 -0.00256 -2.77884 D78 -0.05953 0.00006 0.00000 -0.00575 -0.00572 -0.06524 D79 1.71589 -0.00025 0.00000 -0.00209 -0.00208 1.71381 D80 1.30202 0.00002 0.00000 -0.00198 -0.00193 1.30009 D81 0.61077 -0.00012 0.00000 0.00079 0.00076 0.61153 D82 -2.95566 0.00006 0.00000 -0.00243 -0.00240 -2.95806 D83 -1.18024 -0.00025 0.00000 0.00122 0.00123 -1.17901 D84 -1.59411 0.00001 0.00000 0.00134 0.00139 -1.59272 D85 -0.60075 0.00004 0.00000 -0.00653 -0.00648 -0.60723 D86 2.95701 0.00006 0.00000 0.00034 0.00036 2.95737 D87 1.17270 -0.00009 0.00000 0.00191 0.00191 1.17461 D88 1.58978 0.00010 0.00000 -0.00067 -0.00069 1.58909 D89 2.78083 0.00019 0.00000 0.00244 0.00249 2.78333 D90 0.05541 0.00021 0.00000 0.00931 0.00934 0.06474 D91 -1.72890 0.00006 0.00000 0.01088 0.01088 -1.71802 D92 -1.31182 0.00025 0.00000 0.00830 0.00828 -1.30354 D93 0.86466 -0.00036 0.00000 -0.01797 -0.01802 0.84664 D94 -1.07764 0.00002 0.00000 -0.01484 -0.01481 -1.09245 D95 2.97117 -0.00061 0.00000 -0.01756 -0.01760 2.95357 D96 1.02887 -0.00022 0.00000 -0.01443 -0.01439 1.01448 D97 -0.82486 0.00019 0.00000 -0.01166 -0.01155 -0.83641 D98 -0.40650 0.00007 0.00000 -0.00490 -0.00483 -0.41133 D99 1.12594 -0.00019 0.00000 -0.02049 -0.02053 1.10541 D100 -2.94222 0.00049 0.00000 -0.00327 -0.00319 -2.94541 D101 -2.52386 0.00036 0.00000 0.00350 0.00353 -2.52033 D102 -0.99143 0.00011 0.00000 -0.01210 -0.01217 -1.00360 D103 0.02527 -0.00031 0.00000 -0.02194 -0.02189 0.00338 D104 -0.96884 0.00001 0.00000 -0.00294 -0.00294 -0.97178 D105 -1.80801 -0.00001 0.00000 0.00782 0.00793 -1.80008 D106 -1.82937 0.00005 0.00000 0.01698 0.01713 -1.81224 D107 2.68891 -0.00008 0.00000 -0.01764 -0.01756 2.67136 D108 1.81452 -0.00044 0.00000 -0.01677 -0.01679 1.79773 D109 0.82041 -0.00012 0.00000 0.00223 0.00216 0.82257 D110 -0.01876 -0.00013 0.00000 0.01299 0.01303 -0.00573 D111 -0.04012 -0.00007 0.00000 0.02215 0.02223 -0.01789 D112 -1.80502 -0.00020 0.00000 -0.01247 -0.01245 -1.81748 D113 1.81070 -0.00017 0.00000 -0.00663 -0.00670 1.80400 D114 0.81659 0.00015 0.00000 0.01237 0.01225 0.82884 D115 -0.02258 0.00014 0.00000 0.02313 0.02312 0.00054 D116 -0.04394 0.00020 0.00000 0.03229 0.03232 -0.01162 D117 -1.80884 0.00006 0.00000 -0.00234 -0.00237 -1.81121 D118 -2.65811 -0.00028 0.00000 -0.00885 -0.00888 -2.66699 D119 2.63096 0.00004 0.00000 0.01014 0.01008 2.64104 D120 1.79179 0.00003 0.00000 0.02090 0.02095 1.81273 D121 1.77043 0.00009 0.00000 0.03006 0.03015 1.80057 D122 0.00553 -0.00005 0.00000 -0.00456 -0.00454 0.00099 Item Value Threshold Converged? Maximum Force 0.015996 0.000450 NO RMS Force 0.001185 0.000300 NO Maximum Displacement 0.103037 0.001800 NO RMS Displacement 0.013473 0.001200 NO Predicted change in Energy=-4.026402D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.980427 -0.491233 2.722419 2 6 0 2.107315 1.725469 3.278366 3 8 0 1.634716 0.806020 2.340682 4 8 0 1.842252 2.885264 3.219000 5 8 0 1.599380 -1.451577 2.128975 6 6 0 4.729458 1.510801 2.012727 7 6 0 4.643224 0.001839 1.632066 8 1 0 3.871755 2.059619 1.656632 9 1 0 5.592964 1.943005 1.518497 10 1 0 3.748463 -0.216154 1.069704 11 1 0 5.477471 -0.237856 0.981425 12 6 0 5.584950 -0.540727 3.879868 13 1 0 5.956624 -1.279802 4.563443 14 6 0 5.671172 0.812236 4.219715 15 1 0 6.108382 1.092520 5.158796 16 6 0 4.778276 -0.913289 2.837011 17 1 0 4.564942 -1.951802 2.665913 18 6 0 4.945827 1.725445 3.501350 19 1 0 4.863956 2.738585 3.847647 20 6 0 2.866209 -0.364736 3.904893 21 1 0 2.987587 -1.189799 4.563946 22 6 0 2.943991 0.966101 4.236028 23 1 0 3.138047 1.369061 5.200860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288874 0.000000 3 O 1.395746 1.395703 0.000000 4 O 3.415614 1.191179 2.266664 0.000000 5 O 1.191483 3.416535 2.267777 4.478317 0.000000 6 C 3.474043 2.919513 3.190878 3.417631 4.311216 7 C 2.919329 3.480235 3.193739 4.321799 3.409446 8 H 3.349608 2.419695 2.654011 2.691016 4.208954 9 H 4.519443 3.910781 4.199577 4.224619 5.276796 10 H 2.435793 3.367707 2.669860 4.227518 2.695715 11 H 3.914662 4.526426 4.207615 5.289182 4.222509 12 C 3.786122 4.194209 4.448277 5.116829 4.447475 13 H 4.452117 5.049777 5.288687 6.006942 4.994168 14 C 4.190767 3.797527 4.452391 4.467607 5.106420 15 H 5.048190 4.466003 5.295049 5.017630 5.998612 16 C 2.831823 3.780459 3.617228 4.816135 3.300977 17 H 2.969204 4.465126 4.037027 5.578185 3.055010 18 C 3.783384 2.847257 3.627113 3.325219 4.814103 19 H 4.473545 2.991581 4.053855 3.089888 5.582898 20 C 1.482854 2.310284 2.309546 3.475836 2.437203 21 H 2.212145 3.305507 3.279704 4.441487 2.815090 22 C 2.311556 1.481142 2.309148 2.435438 3.477473 23 H 3.308088 2.210298 3.279884 2.811712 4.445219 6 7 8 9 10 6 C 0.000000 7 C 1.558623 0.000000 8 H 1.078731 2.197778 0.000000 9 H 1.084761 2.164030 1.730676 0.000000 10 H 2.198640 1.079059 2.353472 2.874989 0.000000 11 H 2.163541 1.084784 2.883162 2.248986 1.731397 12 C 2.902903 2.496766 3.826175 3.427107 3.372692 13 H 3.974865 3.458409 4.893666 4.448643 4.267731 14 C 2.499122 2.899887 3.370944 2.929392 3.831052 15 H 3.460367 3.971662 4.266491 3.773694 4.899237 16 C 2.560867 1.519076 3.324645 3.249710 2.160992 17 H 3.527511 2.211714 4.194122 4.188426 2.495394 18 C 1.519501 2.560588 2.160622 2.097099 3.334125 19 H 2.211894 3.528073 2.499201 2.566971 4.206159 20 C 3.251097 2.908248 3.455908 4.296016 2.973003 21 H 4.103178 3.571703 4.448927 5.086965 3.706298 22 C 2.903043 3.255429 2.951239 3.918721 3.474264 23 H 3.566073 4.107451 3.684665 4.462716 4.466762 11 12 13 14 15 11 H 0.000000 12 C 2.916206 0.000000 13 H 3.761129 1.073149 0.000000 14 C 3.409800 1.397654 2.139218 0.000000 15 H 4.429265 2.139424 2.450590 1.073120 0.000000 16 C 2.094824 1.370064 2.122121 2.384653 3.344120 17 H 2.570568 2.122554 2.447240 3.358266 4.226651 18 C 3.238398 2.384804 3.343840 1.369718 2.121146 19 H 4.177420 3.357791 4.225367 2.121522 2.444840 20 C 3.921920 2.724546 3.289635 3.058136 3.769292 21 H 4.465443 2.763250 2.970401 3.365749 3.911801 22 C 4.296566 3.061379 3.771901 2.731567 3.298614 23 H 5.085148 3.373373 3.920096 2.772981 2.983477 16 17 18 19 20 16 C 0.000000 17 H 1.073916 0.000000 18 C 2.726232 3.790142 0.000000 19 H 3.790107 4.846198 1.073814 0.000000 20 C 2.257717 2.634302 2.975990 3.691189 0.000000 21 H 2.503064 2.582873 3.669123 4.412034 1.062926 22 C 2.975560 3.688754 2.263560 2.641743 1.373619 23 H 3.672500 4.414762 2.506674 2.585642 2.181623 21 22 23 21 H 0.000000 22 C 2.181131 0.000000 23 H 2.641223 1.063455 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.432302 1.149667 -0.205105 2 6 0 -1.446694 -1.139162 -0.203602 3 8 0 -1.969083 0.008949 0.393840 4 8 0 -1.837002 -2.230660 0.070620 5 8 0 -1.803958 2.247535 0.070917 6 6 0 0.939171 -0.783129 1.440918 7 6 0 0.948742 0.775464 1.442038 8 1 0 -0.017791 -1.174389 1.748813 9 1 0 1.659847 -1.133589 2.172020 10 1 0 0.001166 1.178957 1.764005 11 1 0 1.684800 1.115240 2.162821 12 6 0 2.298956 0.692875 -0.656519 13 1 0 2.852889 1.218040 -1.410846 14 6 0 2.298867 -0.704778 -0.654482 15 1 0 2.853206 -1.232546 -1.406648 16 6 0 1.374729 1.358035 0.105348 17 1 0 1.245243 2.417947 -0.009175 18 6 0 1.374205 -1.368196 0.107754 19 1 0 1.245622 -2.428250 -0.005504 20 6 0 -0.381917 0.683612 -1.142303 21 1 0 -0.068589 1.313370 -1.939198 22 6 0 -0.389420 -0.689982 -1.138583 23 1 0 -0.082091 -1.327809 -1.932096 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2024498 0.8993650 0.6856009 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 824.0154488101 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) = -605.603578264 A.U. after 13 cycles Convg = 0.6772D-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 0.000102261 -0.000282548 0.000022977 2 6 -0.000076239 0.000360174 0.000087925 3 8 0.000236067 -0.000543778 0.000241934 4 8 0.000175479 0.000009805 -0.000106071 5 8 0.000206741 0.000632800 0.000348367 6 6 0.000005520 0.000083009 0.000311034 7 6 0.000022223 -0.000121317 0.000084019 8 1 0.000005153 0.000227041 -0.000056401 9 1 0.000050211 -0.000078572 0.000042852 10 1 -0.000079283 -0.000028686 0.000082131 11 1 -0.000050930 0.000003972 -0.000058183 12 6 0.000013838 0.000068442 0.000138999 13 1 -0.000019577 -0.000014909 0.000016100 14 6 0.000093672 -0.000043874 0.000060437 15 1 0.000042212 -0.000062368 0.000025763 16 6 0.000100702 0.000187913 -0.000026898 17 1 0.000003679 -0.000035145 -0.000025073 18 6 -0.000304755 -0.000099920 -0.000653896 19 1 -0.000082832 0.000127607 -0.000013176 20 6 -0.000342345 0.000624722 -0.000730898 21 1 -0.000085478 -0.000255077 0.000147884 22 6 0.000062444 -0.000671564 0.000145184 23 1 -0.000078764 -0.000087729 -0.000085010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730898 RMS 0.000232889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000749670 RMS 0.000091402 Search for a saddle point. Step number 52 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 26 27 28 29 30 32 33 34 36 37 38 39 41 42 43 44 46 48 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04413 -0.00002 0.00072 0.00382 0.00489 Eigenvalues --- 0.00904 0.01053 0.01128 0.01252 0.01531 Eigenvalues --- 0.01640 0.01724 0.01919 0.02038 0.02229 Eigenvalues --- 0.02566 0.02990 0.03211 0.03244 0.03347 Eigenvalues --- 0.03735 0.04087 0.04283 0.04450 0.04602 Eigenvalues --- 0.05943 0.06289 0.06477 0.07187 0.07391 Eigenvalues --- 0.07900 0.08964 0.09388 0.11454 0.13508 Eigenvalues --- 0.14017 0.14238 0.15073 0.17477 0.18761 Eigenvalues --- 0.19737 0.20859 0.21755 0.23374 0.25037 Eigenvalues --- 0.28076 0.29848 0.30157 0.31037 0.31537 Eigenvalues --- 0.31831 0.33068 0.39956 0.40191 0.40237 Eigenvalues --- 0.40495 0.40879 0.42954 0.47200 0.51275 Eigenvalues --- 0.57446 0.71738 0.90376 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R24 R29 1 -0.44681 -0.37411 -0.28830 -0.26635 -0.24086 R28 D107 D22 D77 D18 1 -0.17258 -0.13693 0.13423 0.12073 0.11575 RFO step: Lambda0=5.025157341D-08 Lambda=-2.07890155D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.652 Iteration 1 RMS(Cart)= 0.03165643 RMS(Int)= 0.00109971 Iteration 2 RMS(Cart)= 0.00105083 RMS(Int)= 0.00046402 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00046401 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63758 -0.00038 0.00000 -0.00137 -0.00178 2.63580 R2 2.25158 -0.00075 0.00000 -0.00284 -0.00284 2.24873 R3 2.80219 -0.00060 0.00000 -0.01966 -0.01983 2.78236 R4 2.63750 -0.00003 0.00000 -0.00327 -0.00337 2.63413 R5 2.25100 0.00001 0.00000 0.00025 0.00004 2.25104 R6 4.57256 -0.00003 0.00000 0.12626 0.12658 4.69914 R7 2.79895 -0.00007 0.00000 0.00939 0.00947 2.80842 R8 5.08528 -0.00012 0.00000 0.02086 0.02088 5.10616 R9 2.94537 0.00004 0.00000 -0.00090 -0.00062 2.94475 R10 2.03851 -0.00001 0.00000 0.00175 0.00275 2.04126 R11 2.04990 -0.00001 0.00000 -0.00009 -0.00009 2.04981 R12 2.87144 -0.00028 0.00000 -0.00772 -0.00743 2.86401 R13 2.03913 0.00003 0.00000 -0.00140 -0.00140 2.03773 R14 2.04994 -0.00001 0.00000 0.00001 0.00001 2.04996 R15 2.87064 -0.00011 0.00000 -0.00371 -0.00348 2.86716 R16 5.57703 0.00002 0.00000 0.13667 0.13544 5.71247 R17 2.02796 0.00001 0.00000 -0.00006 -0.00006 2.02790 R18 2.64118 -0.00015 0.00000 0.00004 0.00011 2.64129 R19 2.58904 0.00000 0.00000 -0.00065 -0.00068 2.58837 R20 2.02790 0.00002 0.00000 0.00025 0.00025 2.02815 R21 2.58839 0.00017 0.00000 0.00408 0.00417 2.59257 R22 2.02941 0.00001 0.00000 0.00070 0.00091 2.03032 R23 4.26647 -0.00002 0.00000 0.06314 0.06272 4.32918 R24 4.73011 0.00004 0.00000 0.07820 0.07833 4.80844 R25 4.97811 0.00002 0.00000 0.07984 0.07957 5.05768 R26 2.02922 0.00009 0.00000 0.00190 0.00151 2.03072 R27 4.27751 -0.00002 0.00000 -0.06261 -0.06227 4.21524 R28 4.73693 0.00002 0.00000 -0.04288 -0.04260 4.69433 R29 4.99217 0.00002 0.00000 -0.07172 -0.07114 4.92104 R30 2.00864 0.00024 0.00000 0.00503 0.00508 2.01372 R31 2.59576 -0.00032 0.00000 -0.00526 -0.00531 2.59045 R32 2.00964 -0.00013 0.00000 -0.00248 -0.00244 2.00720 A1 2.13376 -0.00009 0.00000 -0.00513 -0.00508 2.12867 A2 1.86165 0.00006 0.00000 0.00077 0.00067 1.86232 A3 2.28759 0.00003 0.00000 0.00439 0.00444 2.29203 A4 2.13245 0.00014 0.00000 0.00754 0.00747 2.13992 A5 1.45817 0.00000 0.00000 0.04038 0.04080 1.49896 A6 1.86285 -0.00029 0.00000 -0.00807 -0.00807 1.85479 A7 2.28777 0.00015 0.00000 0.00042 0.00044 2.28821 A8 1.92268 0.00010 0.00000 0.00378 0.00389 1.92657 A9 1.94759 0.00001 0.00000 0.00314 0.00474 1.95233 A10 1.89495 0.00001 0.00000 -0.00278 -0.00272 1.89223 A11 1.96482 -0.00006 0.00000 0.00261 0.00042 1.96524 A12 1.85440 -0.00002 0.00000 0.00458 0.00376 1.85816 A13 1.94416 0.00004 0.00000 0.00069 0.00098 1.94514 A14 1.85118 0.00002 0.00000 -0.00889 -0.00784 1.84334 A15 1.94845 0.00001 0.00000 0.00054 0.00114 1.94959 A16 1.89427 0.00000 0.00000 -0.00060 -0.00019 1.89408 A17 1.96556 0.00002 0.00000 -0.00217 -0.00385 1.96170 A18 1.85508 0.00001 0.00000 -0.00370 -0.00398 1.85110 A19 1.94486 -0.00003 0.00000 -0.00340 -0.00292 1.94194 A20 1.84863 0.00000 0.00000 0.00982 0.01036 1.85899 A21 1.86323 -0.00006 0.00000 -0.06970 -0.06961 1.79363 A22 2.17013 -0.00003 0.00000 -0.05293 -0.05398 2.11615 A23 0.88816 0.00003 0.00000 -0.01424 -0.01415 0.87401 A24 1.34173 -0.00005 0.00000 -0.05525 -0.05525 1.28647 A25 2.08337 0.00004 0.00000 0.00275 0.00300 2.08637 A26 2.09612 0.00002 0.00000 -0.00316 -0.00304 2.09308 A27 2.07675 -0.00006 0.00000 0.00166 0.00130 2.07805 A28 2.08375 -0.00007 0.00000 -0.00060 -0.00047 2.08328 A29 2.07739 -0.00001 0.00000 -0.00503 -0.00527 2.07211 A30 2.09505 0.00008 0.00000 0.00643 0.00658 2.10163 A31 2.08552 0.00005 0.00000 0.01918 0.01844 2.10396 A32 2.02476 -0.00005 0.00000 -0.00420 -0.00380 2.02096 A33 1.72492 -0.00003 0.00000 -0.03075 -0.03113 1.69380 A34 2.15341 0.00001 0.00000 -0.03750 -0.03775 2.11565 A35 2.09578 0.00001 0.00000 -0.00267 -0.00281 2.09297 A36 1.64340 0.00001 0.00000 -0.01135 -0.01076 1.63264 A37 1.49683 -0.00001 0.00000 -0.01100 -0.01058 1.48625 A38 1.43132 -0.00001 0.00000 0.01742 0.01737 1.44869 A39 2.08867 0.00005 0.00000 -0.00967 -0.01005 2.07861 A40 2.02457 -0.00001 0.00000 -0.00173 -0.00138 2.02319 A41 1.71596 0.00005 0.00000 0.03368 0.03331 1.74927 A42 2.14295 0.00002 0.00000 0.03720 0.03680 2.17974 A43 2.09472 -0.00005 0.00000 0.00116 0.00087 2.09559 A44 1.64531 -0.00004 0.00000 0.00054 0.00067 1.64598 A45 1.50228 -0.00005 0.00000 0.00018 0.00052 1.50280 A46 1.43085 0.00001 0.00000 -0.01159 -0.01161 1.41924 A47 1.67900 -0.00001 0.00000 0.00747 0.00740 1.68640 A48 1.52954 -0.00004 0.00000 0.00788 0.00776 1.53730 A49 2.09028 -0.00005 0.00000 -0.00273 -0.00287 2.08741 A50 1.88463 0.00004 0.00000 0.00441 0.00461 1.88924 A51 1.87703 0.00003 0.00000 -0.01990 -0.02019 1.85684 A52 1.31847 -0.00002 0.00000 0.01581 0.01596 1.33442 A53 2.29236 0.00003 0.00000 -0.02760 -0.02772 2.26464 A54 2.20944 0.00001 0.00000 -0.00092 -0.00092 2.20852 A55 1.68880 -0.00008 0.00000 -0.01162 -0.01172 1.67707 A56 1.54229 -0.00011 0.00000 -0.01442 -0.01423 1.52806 A57 1.88480 0.00008 0.00000 -0.00051 -0.00081 1.88399 A58 2.08912 -0.00006 0.00000 -0.00545 -0.00547 2.08365 A59 0.81483 -0.00005 0.00000 -0.02026 -0.02073 0.79410 A60 0.92031 -0.00004 0.00000 -0.01913 -0.01928 0.90103 A61 1.73766 0.00003 0.00000 0.02530 0.02529 1.76296 A62 2.20830 0.00000 0.00000 -0.01491 -0.01525 2.19304 A63 1.87219 0.00000 0.00000 0.01965 0.01968 1.89187 A64 2.28600 0.00002 0.00000 0.02698 0.02695 2.31294 A65 1.31453 0.00004 0.00000 0.00254 0.00230 1.31683 A66 2.20950 -0.00002 0.00000 -0.00284 -0.00269 2.20681 D1 3.04219 -0.00002 0.00000 -0.00266 -0.00258 3.03962 D2 -0.11797 -0.00002 0.00000 -0.00126 -0.00137 -0.11933 D3 -1.86400 -0.00002 0.00000 0.02523 0.02562 -1.83838 D4 -2.25213 -0.00001 0.00000 0.03326 0.03348 -2.21865 D5 2.77698 0.00002 0.00000 0.00921 0.00943 2.78641 D6 0.06872 0.00001 0.00000 0.00773 0.00782 0.07654 D7 1.25677 -0.00002 0.00000 0.02666 0.02684 1.28360 D8 0.86863 -0.00001 0.00000 0.03469 0.03470 0.90333 D9 -0.38544 0.00002 0.00000 0.01064 0.01065 -0.37480 D10 -3.09370 0.00001 0.00000 0.00916 0.00904 -3.08466 D11 -3.03646 -0.00003 0.00000 -0.01334 -0.01334 -3.04981 D12 1.75383 0.00005 0.00000 0.01653 0.01553 1.76936 D13 0.12008 -0.00001 0.00000 -0.00615 -0.00599 0.11408 D14 -1.76996 0.00020 0.00000 0.04734 0.04628 -1.72368 D15 1.85703 0.00001 0.00000 0.02754 0.02732 1.88435 D16 2.24491 0.00002 0.00000 0.03408 0.03394 2.27886 D17 -0.07433 0.00002 0.00000 0.01098 0.01086 -0.06347 D18 -2.78075 0.00001 0.00000 0.02945 0.02920 -2.75155 D19 -1.26778 0.00003 0.00000 0.03554 0.03547 -1.23231 D20 -0.87989 0.00004 0.00000 0.04208 0.04209 -0.83780 D21 3.08405 0.00004 0.00000 0.01898 0.01901 3.10306 D22 0.37762 0.00003 0.00000 0.03745 0.03735 0.41497 D23 0.01419 -0.00007 0.00000 -0.12351 -0.12361 -0.10942 D24 2.05313 -0.00005 0.00000 -0.12808 -0.12792 1.92521 D25 -2.18907 -0.00005 0.00000 -0.11764 -0.11754 -2.30661 D26 -2.02384 -0.00006 0.00000 -0.12920 -0.12925 -2.15310 D27 0.01510 -0.00004 0.00000 -0.13378 -0.13357 -0.11847 D28 2.05608 -0.00004 0.00000 -0.12334 -0.12319 1.93289 D29 2.21522 -0.00005 0.00000 -0.11799 -0.11812 2.09710 D30 -2.02902 -0.00004 0.00000 -0.12257 -0.12243 -2.15146 D31 0.01196 -0.00003 0.00000 -0.11213 -0.11205 -0.10009 D32 1.43966 0.00000 0.00000 -0.02494 -0.02501 1.41465 D33 1.82026 -0.00001 0.00000 -0.05635 -0.05552 1.76474 D34 1.48333 -0.00005 0.00000 -0.00442 -0.00472 1.47861 D35 -2.78103 0.00001 0.00000 -0.02382 -0.02342 -2.80445 D36 -2.40043 0.00000 0.00000 -0.05523 -0.05393 -2.45436 D37 -2.73737 -0.00004 0.00000 -0.00329 -0.00313 -2.74049 D38 -0.77267 0.00004 0.00000 -0.03142 -0.03009 -0.80276 D39 -0.39207 0.00002 0.00000 -0.06283 -0.06060 -0.45267 D40 -0.72900 -0.00001 0.00000 -0.01089 -0.00980 -0.73880 D41 0.56380 0.00003 0.00000 0.08321 0.08304 0.64683 D42 -2.98437 0.00001 0.00000 0.05727 0.05727 -2.92709 D43 -1.17771 0.00003 0.00000 0.06464 0.06489 -1.11282 D44 -1.28371 0.00003 0.00000 0.06215 0.06209 -1.22162 D45 2.76668 0.00003 0.00000 0.09002 0.09053 2.85720 D46 -0.78149 0.00002 0.00000 0.06408 0.06476 -0.71672 D47 1.02517 0.00003 0.00000 0.07145 0.07238 1.09755 D48 0.91917 0.00004 0.00000 0.06896 0.06959 0.98875 D49 -1.50615 0.00004 0.00000 0.09075 0.09102 -1.41513 D50 1.22887 0.00002 0.00000 0.06481 0.06526 1.29413 D51 3.03553 0.00004 0.00000 0.07218 0.07287 3.10840 D52 2.92953 0.00004 0.00000 0.06969 0.07008 2.99961 D53 -0.58229 -0.00001 0.00000 0.09071 0.09099 -0.49129 D54 2.97042 -0.00001 0.00000 0.06047 0.06047 3.03089 D55 1.16159 0.00000 0.00000 0.06378 0.06371 1.22529 D56 1.26293 0.00003 0.00000 0.06222 0.06205 1.32499 D57 -2.78748 -0.00001 0.00000 0.09445 0.09485 -2.69263 D58 0.76523 -0.00001 0.00000 0.06421 0.06433 0.82955 D59 -1.04361 0.00000 0.00000 0.06752 0.06756 -0.97605 D60 -0.94226 0.00003 0.00000 0.06596 0.06591 -0.87635 D61 1.48564 0.00000 0.00000 0.09496 0.09515 1.58079 D62 -1.24485 0.00000 0.00000 0.06472 0.06463 -1.18022 D63 -3.05368 0.00001 0.00000 0.06803 0.06787 -2.98581 D64 -2.95233 0.00004 0.00000 0.06646 0.06621 -2.88612 D65 -2.17287 0.00001 0.00000 -0.00780 -0.00880 -2.18166 D66 -1.64471 0.00005 0.00000 0.01095 0.01038 -1.63433 D67 2.28175 0.00003 0.00000 -0.01281 -0.01359 2.26816 D68 -1.36090 0.00003 0.00000 0.00260 0.00160 -1.35930 D69 0.60921 -0.00003 0.00000 0.02999 0.03063 0.63985 D70 1.13737 0.00001 0.00000 0.04873 0.04981 1.18718 D71 -1.21936 -0.00001 0.00000 0.02497 0.02584 -1.19352 D72 1.42118 -0.00001 0.00000 0.04038 0.04103 1.46221 D73 0.00080 0.00000 0.00000 -0.01175 -0.01185 -0.01105 D74 -2.89346 0.00000 0.00000 -0.01626 -0.01659 -2.91005 D75 2.89546 0.00001 0.00000 -0.00660 -0.00659 2.88887 D76 0.00120 0.00000 0.00000 -0.01111 -0.01132 -0.01012 D77 -2.77884 -0.00001 0.00000 -0.01888 -0.01944 -2.79828 D78 -0.06524 -0.00002 0.00000 0.01253 0.01239 -0.05286 D79 1.71381 0.00001 0.00000 0.01989 0.02004 1.73385 D80 1.30009 -0.00003 0.00000 0.02679 0.02689 1.32698 D81 0.61153 -0.00001 0.00000 -0.02494 -0.02560 0.58592 D82 -2.95806 -0.00002 0.00000 0.00648 0.00622 -2.95184 D83 -1.17901 0.00001 0.00000 0.01383 0.01388 -1.16513 D84 -1.59272 -0.00004 0.00000 0.02074 0.02072 -1.57200 D85 -0.60723 -0.00004 0.00000 -0.01576 -0.01520 -0.62242 D86 2.95737 -0.00003 0.00000 0.01205 0.01232 2.96970 D87 1.17461 0.00001 0.00000 0.02198 0.02196 1.19657 D88 1.58909 -0.00003 0.00000 0.02572 0.02577 1.61486 D89 2.78333 -0.00002 0.00000 -0.01927 -0.01894 2.76439 D90 0.06474 -0.00001 0.00000 0.00854 0.00858 0.07332 D91 -1.71802 0.00003 0.00000 0.01847 0.01822 -1.69980 D92 -1.30354 -0.00001 0.00000 0.02221 0.02203 -1.28152 D93 0.84664 0.00002 0.00000 -0.00390 -0.00357 0.84307 D94 -1.09245 -0.00003 0.00000 -0.00674 -0.00643 -1.09889 D95 2.95357 0.00006 0.00000 0.00782 0.00805 2.96162 D96 1.01448 0.00001 0.00000 0.00498 0.00518 1.01966 D97 -0.83641 -0.00006 0.00000 -0.00701 -0.00669 -0.84310 D98 -0.41133 -0.00002 0.00000 -0.01682 -0.01668 -0.42801 D99 1.10541 0.00000 0.00000 -0.00709 -0.00729 1.09812 D100 -2.94541 -0.00012 0.00000 -0.00307 -0.00263 -2.94804 D101 -2.52033 -0.00008 0.00000 -0.01289 -0.01261 -2.53295 D102 -1.00360 -0.00006 0.00000 -0.00315 -0.00322 -1.00682 D103 0.00338 -0.00001 0.00000 -0.01123 -0.01125 -0.00787 D104 -0.97178 0.00001 0.00000 -0.02158 -0.02173 -0.99351 D105 -1.80008 0.00005 0.00000 -0.00599 -0.00574 -1.80583 D106 -1.81224 0.00005 0.00000 -0.00494 -0.00472 -1.81696 D107 2.67136 -0.00001 0.00000 -0.03210 -0.03209 2.63927 D108 1.79773 0.00001 0.00000 -0.00913 -0.00935 1.78838 D109 0.82257 0.00002 0.00000 -0.01948 -0.01983 0.80274 D110 -0.00573 0.00007 0.00000 -0.00388 -0.00384 -0.00958 D111 -0.01789 0.00006 0.00000 -0.00284 -0.00282 -0.02071 D112 -1.81748 0.00001 0.00000 -0.03000 -0.03018 -1.84766 D113 1.80400 -0.00001 0.00000 -0.01047 -0.01069 1.79332 D114 0.82884 0.00001 0.00000 -0.02082 -0.02116 0.80768 D115 0.00054 0.00005 0.00000 -0.00522 -0.00518 -0.00464 D116 -0.01162 0.00005 0.00000 -0.00417 -0.00416 -0.01578 D117 -1.81121 -0.00001 0.00000 -0.03134 -0.03152 -1.84273 D118 -2.66699 0.00000 0.00000 -0.01241 -0.01253 -2.67952 D119 2.64104 0.00002 0.00000 -0.02276 -0.02301 2.61803 D120 1.81273 0.00006 0.00000 -0.00716 -0.00703 1.80571 D121 1.80057 0.00006 0.00000 -0.00611 -0.00600 1.79457 D122 0.00099 0.00000 0.00000 -0.03328 -0.03337 -0.03238 Item Value Threshold Converged? Maximum Force 0.000750 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.158838 0.001800 NO RMS Displacement 0.031712 0.001200 NO Predicted change in Energy=-1.313215D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.972891 -0.508093 2.742686 2 6 0 2.120829 1.718029 3.257879 3 8 0 1.637177 0.785077 2.342078 4 8 0 1.879541 2.881718 3.176891 5 8 0 1.575087 -1.469656 2.165453 6 6 0 4.757964 1.516946 2.015844 7 6 0 4.614266 0.013522 1.631980 8 1 0 3.948897 2.112495 1.618938 9 1 0 5.669237 1.899236 1.568586 10 1 0 3.679136 -0.182814 1.132224 11 1 0 5.393418 -0.236289 0.919738 12 6 0 5.597870 -0.530413 3.874138 13 1 0 5.985390 -1.272338 4.545673 14 6 0 5.652380 0.819405 4.232768 15 1 0 6.072508 1.095439 5.181010 16 6 0 4.806279 -0.907884 2.822001 17 1 0 4.614643 -1.949673 2.642317 18 6 0 4.918087 1.724172 3.508618 19 1 0 4.816256 2.735980 3.855994 20 6 0 2.861795 -0.372575 3.908589 21 1 0 2.984611 -1.194801 4.575218 22 6 0 2.950818 0.957496 4.228114 23 1 0 3.128309 1.364010 5.193225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289744 0.000000 3 O 1.394804 1.393919 0.000000 4 O 3.418781 1.191198 2.269704 0.000000 5 O 1.189979 3.413585 2.262492 4.477739 0.000000 6 C 3.519334 2.921911 3.222013 3.390568 4.367250 7 C 2.912492 3.430178 3.156358 4.253472 3.423597 8 H 3.469134 2.486677 2.762068 2.702065 4.331911 9 H 4.564725 3.934176 4.254074 4.232459 5.335517 10 H 2.368685 3.249605 2.563232 4.100069 2.674050 11 H 3.885489 4.471700 4.144344 5.211913 4.201506 12 C 3.797519 4.186296 4.445763 5.094582 4.470409 13 H 4.464861 5.053270 5.291101 5.998979 5.015491 14 C 4.185837 3.772238 4.438214 4.427451 5.112525 15 H 5.032256 4.438673 5.275227 4.978781 5.991668 16 C 2.862553 3.781143 3.624865 4.801336 3.344734 17 H 3.011159 4.477729 4.053924 5.577534 3.113955 18 C 3.774101 2.808479 3.606533 3.268442 4.814590 19 H 4.455130 2.942667 4.025482 3.017734 5.572295 20 C 1.472360 2.311510 2.300827 3.477158 2.428523 21 H 2.203025 3.311507 3.274509 4.449102 2.805222 22 C 2.304514 1.486151 2.304889 2.440355 3.469621 23 H 3.293159 2.210409 3.269201 2.815753 4.428268 6 7 8 9 10 6 C 0.000000 7 C 1.558296 0.000000 8 H 1.080186 2.201948 0.000000 9 H 1.084714 2.161690 1.734238 0.000000 10 H 2.198599 1.078319 2.361801 2.913047 0.000000 11 H 2.163119 1.084791 2.844698 2.248899 1.728228 12 C 2.889702 2.508110 3.845777 3.350203 3.364589 13 H 3.960646 3.467423 4.916317 4.361409 4.261163 14 C 2.490240 2.913971 3.377283 2.874750 3.809397 15 H 3.453110 3.986556 4.269951 3.722677 4.873893 16 C 2.555782 1.517237 3.362313 3.193066 2.156739 17 H 3.525685 2.207920 4.241665 4.132695 2.505463 18 C 1.515571 2.557422 2.158938 2.087726 3.289201 19 H 2.208074 3.521195 2.479005 2.580688 4.151063 20 C 3.278450 2.898824 3.549629 4.303310 2.900390 21 H 4.129012 3.574698 4.539564 5.081350 3.655228 22 C 2.910824 3.224602 3.022910 3.917878 3.378652 23 H 3.574201 4.088319 3.742876 4.458788 4.380389 11 12 13 14 15 11 H 0.000000 12 C 2.976036 0.000000 13 H 3.817229 1.073119 0.000000 14 C 3.486792 1.397712 2.141073 0.000000 15 H 4.515872 2.139297 2.453082 1.073250 0.000000 16 C 2.101042 1.369705 2.119947 2.385305 3.343884 17 H 2.551362 2.120947 2.441413 3.357711 4.224102 18 C 3.282020 2.383037 3.345698 1.371927 2.127178 19 H 4.217713 3.358657 4.231919 2.124693 2.454630 20 C 3.919302 2.740841 3.312446 3.051766 3.752706 21 H 4.481476 2.786044 3.001926 3.360251 3.891952 22 C 4.282146 3.057133 3.779105 2.705093 3.266801 23 H 5.094543 3.380468 3.941138 2.754997 2.956449 16 17 18 19 20 16 C 0.000000 17 H 1.074400 0.000000 18 C 2.722437 3.786779 0.000000 19 H 3.787741 4.844481 1.074613 0.000000 20 C 2.290906 2.676408 2.963893 3.672302 0.000000 21 H 2.544516 2.638739 3.660105 4.395821 1.065614 22 C 2.983209 3.706035 2.230608 2.604100 1.370807 23 H 3.687789 4.438109 2.484134 2.553361 2.176476 21 22 23 21 H 0.000000 22 C 2.180368 0.000000 23 H 2.636303 1.062166 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467257 1.123395 -0.205059 2 6 0 -1.406633 -1.165546 -0.204986 3 8 0 -1.965259 -0.035588 0.390113 4 8 0 -1.747511 -2.272494 0.073259 5 8 0 -1.881771 2.203232 0.074546 6 6 0 0.988485 -0.797380 1.427628 7 6 0 0.898418 0.758086 1.454080 8 1 0 0.080086 -1.259006 1.786118 9 1 0 1.778089 -1.106472 2.104083 10 1 0 -0.090020 1.095786 1.721888 11 1 0 1.562101 1.128596 2.228044 12 6 0 2.288002 0.755595 -0.633900 13 1 0 2.840295 1.315568 -1.363961 14 6 0 2.298050 -0.641157 -0.684699 15 1 0 2.850631 -1.135587 -1.460623 16 6 0 1.360685 1.386146 0.152598 17 1 0 1.222507 2.448510 0.071205 18 6 0 1.383540 -1.334840 0.066737 19 1 0 1.264247 -2.393649 -0.072863 20 6 0 -0.406271 0.699797 -1.133885 21 1 0 -0.108642 1.349332 -1.924488 22 6 0 -0.367438 -0.670415 -1.144968 23 1 0 -0.060454 -1.286365 -1.954019 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2030485 0.9019790 0.6875405 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 824.7619373028 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) = -605.603212608 A.U. after 13 cycles Convg = 0.8529D-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 -0.000725472 0.000522322 -0.001105818 2 6 0.001255204 -0.002286145 0.000156145 3 8 -0.001567080 0.003413841 -0.001616967 4 8 -0.000218404 -0.000752036 -0.000112565 5 8 -0.001053658 -0.002726637 -0.001316475 6 6 -0.000347931 -0.000556932 -0.001368457 7 6 0.000032279 0.000551317 -0.000608281 8 1 -0.000221626 -0.000750518 0.000346402 9 1 -0.000224439 0.000376641 -0.000438043 10 1 0.000576158 0.000068141 -0.000647190 11 1 0.000384809 -0.000085720 0.000400506 12 6 0.000622018 0.000321200 -0.001030988 13 1 -0.000125086 0.000175453 0.000128741 14 6 -0.000157679 -0.000554292 -0.000824295 15 1 -0.000302946 0.000311800 -0.000116805 16 6 -0.001407605 -0.000804272 0.000867400 17 1 -0.000249576 0.000255652 0.000314861 18 6 0.001494599 0.001171358 0.003321989 19 1 0.000294804 -0.000413462 0.000059462 20 6 0.001854428 -0.003870666 0.003726817 21 1 0.000677989 0.001376876 -0.001229603 22 6 -0.001152565 0.003842255 0.000037929 23 1 0.000561780 0.000413823 0.001055234 ------------------------------------------------------------------- Cartesian Forces: Max 0.003870666 RMS 0.001301363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003707358 RMS 0.000512197 Search for a saddle point. Step number 53 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 25 26 27 30 34 35 36 38 42 49 50 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04510 0.00045 0.00190 0.00382 0.00564 Eigenvalues --- 0.00881 0.01070 0.01134 0.01256 0.01528 Eigenvalues --- 0.01620 0.01730 0.01915 0.02030 0.02229 Eigenvalues --- 0.02563 0.02980 0.03209 0.03247 0.03349 Eigenvalues --- 0.03727 0.04084 0.04284 0.04454 0.04638 Eigenvalues --- 0.05908 0.06279 0.06477 0.07211 0.07383 Eigenvalues --- 0.07878 0.08951 0.09392 0.11391 0.13470 Eigenvalues --- 0.14039 0.14269 0.15029 0.17450 0.18844 Eigenvalues --- 0.19793 0.20837 0.21753 0.23479 0.24844 Eigenvalues --- 0.28118 0.29781 0.30166 0.30990 0.31496 Eigenvalues --- 0.31821 0.33028 0.39955 0.40189 0.40237 Eigenvalues --- 0.40494 0.40879 0.42983 0.47174 0.51222 Eigenvalues --- 0.57403 0.71764 0.91406 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R24 R29 1 -0.44109 -0.38104 -0.28317 -0.26727 -0.24539 R28 D107 D22 D77 D18 1 -0.17847 -0.13802 0.12871 0.12294 0.11471 RFO step: Lambda0=2.331081393D-08 Lambda=-6.31176304D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01856796 RMS(Int)= 0.00037384 Iteration 2 RMS(Cart)= 0.00036560 RMS(Int)= 0.00016231 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00016231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63580 0.00229 0.00000 0.00243 0.00231 2.63811 R2 2.24873 0.00319 0.00000 0.00221 0.00221 2.25095 R3 2.78236 0.00371 0.00000 0.01696 0.01692 2.79928 R4 2.63413 0.00025 0.00000 0.00248 0.00244 2.63656 R5 2.25104 -0.00049 0.00000 0.00014 -0.00003 2.25101 R6 4.69914 0.00015 0.00000 -0.07441 -0.07431 4.62483 R7 2.80842 -0.00025 0.00000 -0.00792 -0.00797 2.80045 R8 5.10616 -0.00011 0.00000 -0.02859 -0.02853 5.07763 R9 2.94475 -0.00010 0.00000 0.00063 0.00075 2.94550 R10 2.04126 -0.00017 0.00000 -0.00245 -0.00203 2.03922 R11 2.04981 0.00012 0.00000 0.00023 0.00023 2.05004 R12 2.86401 0.00153 0.00000 0.00644 0.00663 2.87064 R13 2.03773 -0.00021 0.00000 0.00068 0.00068 2.03841 R14 2.04996 0.00003 0.00000 -0.00009 -0.00009 2.04987 R15 2.86716 0.00064 0.00000 0.00336 0.00342 2.87059 R16 5.71247 0.00018 0.00000 -0.07595 -0.07636 5.63611 R17 2.02790 -0.00009 0.00000 0.00004 0.00004 2.02794 R18 2.64129 0.00024 0.00000 -0.00046 -0.00047 2.64082 R19 2.58837 0.00015 0.00000 0.00093 0.00089 2.58926 R20 2.02815 -0.00014 0.00000 -0.00019 -0.00019 2.02796 R21 2.59257 -0.00078 0.00000 -0.00342 -0.00339 2.58918 R22 2.03032 0.00001 0.00000 -0.00079 -0.00071 2.02961 R23 4.32918 -0.00001 0.00000 -0.04858 -0.04874 4.28044 R24 4.80844 -0.00043 0.00000 -0.05675 -0.05672 4.75172 R25 5.05768 -0.00035 0.00000 -0.06186 -0.06197 4.99571 R26 2.03072 -0.00035 0.00000 -0.00119 -0.00135 2.02938 R27 4.21524 0.00016 0.00000 0.04901 0.04915 4.26439 R28 4.69433 0.00020 0.00000 0.02799 0.02806 4.72239 R29 4.92104 0.00001 0.00000 0.05299 0.05319 4.97422 R30 2.01372 -0.00152 0.00000 -0.00459 -0.00456 2.00916 R31 2.59045 0.00208 0.00000 0.00510 0.00509 2.59554 R32 2.00720 0.00105 0.00000 0.00230 0.00233 2.00953 A1 2.12867 0.00053 0.00000 0.00426 0.00427 2.13295 A2 1.86232 -0.00053 0.00000 -0.00088 -0.00091 1.86141 A3 2.29203 0.00000 0.00000 -0.00339 -0.00338 2.28865 A4 2.13992 -0.00118 0.00000 -0.00698 -0.00708 2.13284 A5 1.49896 -0.00004 0.00000 -0.01603 -0.01585 1.48312 A6 1.85479 0.00193 0.00000 0.00781 0.00788 1.86266 A7 2.28821 -0.00075 0.00000 -0.00072 -0.00070 2.28752 A8 1.92657 -0.00064 0.00000 -0.00353 -0.00353 1.92304 A9 1.95233 -0.00002 0.00000 -0.00307 -0.00258 1.94975 A10 1.89223 -0.00011 0.00000 0.00116 0.00122 1.89344 A11 1.96524 0.00034 0.00000 0.00123 0.00041 1.96565 A12 1.85816 0.00010 0.00000 -0.00240 -0.00271 1.85545 A13 1.94514 -0.00026 0.00000 -0.00111 -0.00085 1.94429 A14 1.84334 -0.00007 0.00000 0.00452 0.00484 1.84818 A15 1.94959 -0.00001 0.00000 -0.00152 -0.00131 1.94828 A16 1.89408 0.00007 0.00000 -0.00018 0.00000 1.89408 A17 1.96170 -0.00013 0.00000 0.00342 0.00276 1.96447 A18 1.85110 -0.00008 0.00000 0.00244 0.00234 1.85344 A19 1.94194 0.00015 0.00000 0.00296 0.00316 1.94511 A20 1.85899 0.00000 0.00000 -0.00758 -0.00739 1.85160 A21 1.79363 0.00015 0.00000 0.04043 0.04050 1.83413 A22 2.11615 0.00003 0.00000 0.03594 0.03577 2.15192 A23 0.87401 -0.00031 0.00000 0.00846 0.00852 0.88253 A24 1.28647 0.00026 0.00000 0.03353 0.03352 1.31999 A25 2.08637 -0.00038 0.00000 -0.00308 -0.00299 2.08338 A26 2.09308 -0.00006 0.00000 0.00166 0.00169 2.09477 A27 2.07805 0.00042 0.00000 -0.00008 -0.00021 2.07783 A28 2.08328 0.00033 0.00000 0.00022 0.00024 2.08353 A29 2.07211 0.00017 0.00000 0.00406 0.00400 2.07611 A30 2.10163 -0.00050 0.00000 -0.00511 -0.00507 2.09656 A31 2.10396 -0.00042 0.00000 -0.01310 -0.01341 2.09055 A32 2.02096 0.00028 0.00000 0.00258 0.00274 2.02370 A33 1.69380 0.00034 0.00000 0.02351 0.02339 1.71719 A34 2.11565 0.00005 0.00000 0.02858 0.02852 2.14417 A35 2.09297 0.00008 0.00000 0.00202 0.00190 2.09487 A36 1.63264 0.00000 0.00000 0.00809 0.00835 1.64099 A37 1.48625 0.00022 0.00000 0.00580 0.00596 1.49221 A38 1.44869 -0.00007 0.00000 -0.01127 -0.01129 1.43740 A39 2.07861 -0.00047 0.00000 0.00485 0.00466 2.08327 A40 2.02319 0.00014 0.00000 0.00190 0.00208 2.02528 A41 1.74927 -0.00021 0.00000 -0.02280 -0.02290 1.72638 A42 2.17974 0.00002 0.00000 -0.02538 -0.02550 2.15424 A43 2.09559 0.00032 0.00000 0.00090 0.00072 2.09632 A44 1.64598 0.00020 0.00000 -0.00011 -0.00007 1.64591 A45 1.50280 0.00026 0.00000 0.00254 0.00265 1.50545 A46 1.41924 -0.00012 0.00000 0.00532 0.00528 1.42452 A47 1.68640 0.00005 0.00000 -0.00691 -0.00688 1.67952 A48 1.53730 0.00022 0.00000 -0.00924 -0.00924 1.52806 A49 2.08741 0.00027 0.00000 0.00215 0.00208 2.08949 A50 1.88924 -0.00022 0.00000 -0.00349 -0.00343 1.88582 A51 1.85684 -0.00020 0.00000 0.01354 0.01340 1.87024 A52 1.33442 0.00003 0.00000 -0.00825 -0.00821 1.32621 A53 2.26464 -0.00016 0.00000 0.01934 0.01928 2.28392 A54 2.20852 -0.00003 0.00000 0.00099 0.00101 2.20953 A55 1.67707 0.00025 0.00000 0.00841 0.00839 1.68547 A56 1.52806 0.00043 0.00000 0.01289 0.01296 1.54102 A57 1.88399 -0.00053 0.00000 0.00007 -0.00005 1.88394 A58 2.08365 0.00046 0.00000 0.00596 0.00594 2.08959 A59 0.79410 0.00018 0.00000 0.01215 0.01197 0.80608 A60 0.90103 0.00020 0.00000 0.01072 0.01070 0.91173 A61 1.76296 -0.00022 0.00000 -0.01100 -0.01097 1.75198 A62 2.19304 0.00004 0.00000 0.00217 0.00203 2.19508 A63 1.89187 -0.00001 0.00000 -0.01303 -0.01304 1.87883 A64 2.31294 -0.00009 0.00000 -0.01853 -0.01855 2.29440 A65 1.31683 -0.00016 0.00000 -0.00674 -0.00686 1.30997 A66 2.20681 0.00012 0.00000 0.00215 0.00212 2.20893 D1 3.03962 0.00016 0.00000 0.00097 0.00100 3.04062 D2 -0.11933 0.00017 0.00000 0.00065 0.00062 -0.11871 D3 -1.83838 0.00022 0.00000 -0.01252 -0.01238 -1.85076 D4 -2.21865 0.00010 0.00000 -0.01770 -0.01765 -2.23631 D5 2.78641 -0.00001 0.00000 -0.00205 -0.00197 2.78444 D6 0.07654 -0.00003 0.00000 -0.00144 -0.00142 0.07512 D7 1.28360 0.00024 0.00000 -0.01277 -0.01269 1.27091 D8 0.90333 0.00012 0.00000 -0.01795 -0.01797 0.88536 D9 -0.37480 0.00001 0.00000 -0.00230 -0.00228 -0.37708 D10 -3.08466 -0.00001 0.00000 -0.00169 -0.00174 -3.08640 D11 -3.04981 0.00004 0.00000 0.00582 0.00582 -3.04399 D12 1.76936 -0.00007 0.00000 -0.00677 -0.00708 1.76228 D13 0.11408 -0.00006 0.00000 0.00114 0.00119 0.11528 D14 -1.72368 -0.00135 0.00000 -0.01989 -0.02002 -1.74370 D15 1.88435 0.00001 0.00000 -0.01273 -0.01282 1.87153 D16 2.27886 0.00000 0.00000 -0.01671 -0.01675 2.26211 D17 -0.06347 0.00006 0.00000 -0.00197 -0.00201 -0.06548 D18 -2.75155 -0.00004 0.00000 -0.01815 -0.01823 -2.76977 D19 -1.23231 -0.00009 0.00000 -0.01787 -0.01791 -1.25022 D20 -0.83780 -0.00010 0.00000 -0.02184 -0.02184 -0.85964 D21 3.10306 -0.00004 0.00000 -0.00711 -0.00710 3.09596 D22 0.41497 -0.00014 0.00000 -0.02329 -0.02332 0.39166 D23 -0.10942 0.00044 0.00000 0.07706 0.07696 -0.03246 D24 1.92521 0.00038 0.00000 0.07905 0.07905 2.00426 D25 -2.30661 0.00035 0.00000 0.07161 0.07157 -2.23504 D26 -2.15310 0.00039 0.00000 0.08105 0.08101 -2.07209 D27 -0.11847 0.00034 0.00000 0.08304 0.08311 -0.03536 D28 1.93289 0.00030 0.00000 0.07560 0.07563 2.00852 D29 2.09710 0.00035 0.00000 0.07405 0.07404 2.17115 D30 -2.15146 0.00029 0.00000 0.07605 0.07614 -2.07531 D31 -0.10009 0.00026 0.00000 0.06861 0.06866 -0.03143 D32 1.41465 0.00001 0.00000 0.00665 0.00650 1.42114 D33 1.76474 0.00002 0.00000 0.02209 0.02239 1.78713 D34 1.47861 0.00030 0.00000 -0.00001 -0.00010 1.47851 D35 -2.80445 -0.00006 0.00000 0.00489 0.00490 -2.79956 D36 -2.45436 -0.00006 0.00000 0.02033 0.02079 -2.43358 D37 -2.74049 0.00022 0.00000 -0.00177 -0.00170 -2.74219 D38 -0.80276 -0.00022 0.00000 0.00833 0.00867 -0.79409 D39 -0.45267 -0.00022 0.00000 0.02377 0.02456 -0.42811 D40 -0.73880 0.00007 0.00000 0.00168 0.00207 -0.73673 D41 0.64683 -0.00015 0.00000 -0.04954 -0.04959 0.59725 D42 -2.92709 -0.00008 0.00000 -0.03120 -0.03123 -2.95832 D43 -1.11282 -0.00012 0.00000 -0.03711 -0.03705 -1.14987 D44 -1.22162 -0.00012 0.00000 -0.03740 -0.03741 -1.25902 D45 2.85720 -0.00011 0.00000 -0.05360 -0.05342 2.80378 D46 -0.71672 -0.00005 0.00000 -0.03525 -0.03506 -0.75178 D47 1.09755 -0.00008 0.00000 -0.04116 -0.04088 1.05667 D48 0.98875 -0.00008 0.00000 -0.04145 -0.04124 0.94752 D49 -1.41513 -0.00016 0.00000 -0.05442 -0.05431 -1.46944 D50 1.29413 -0.00009 0.00000 -0.03608 -0.03595 1.25818 D51 3.10840 -0.00013 0.00000 -0.04199 -0.04177 3.06663 D52 2.99961 -0.00013 0.00000 -0.04228 -0.04213 2.95747 D53 -0.49129 -0.00015 0.00000 -0.05843 -0.05829 -0.54958 D54 3.03089 -0.00001 0.00000 -0.03535 -0.03534 2.99555 D55 1.22529 -0.00003 0.00000 -0.03720 -0.03725 1.18804 D56 1.32499 -0.00014 0.00000 -0.03874 -0.03884 1.28614 D57 -2.69263 -0.00016 0.00000 -0.06141 -0.06124 -2.75387 D58 0.82955 -0.00002 0.00000 -0.03834 -0.03828 0.79127 D59 -0.97605 -0.00004 0.00000 -0.04019 -0.04020 -1.01625 D60 -0.87635 -0.00015 0.00000 -0.04172 -0.04179 -0.91814 D61 1.58079 -0.00014 0.00000 -0.06151 -0.06141 1.51938 D62 -1.18022 0.00000 0.00000 -0.03843 -0.03845 -1.21867 D63 -2.98581 -0.00002 0.00000 -0.04029 -0.04037 -3.02618 D64 -2.88612 -0.00013 0.00000 -0.04182 -0.04196 -2.92808 D65 -2.18166 0.00002 0.00000 -0.00160 -0.00186 -2.18352 D66 -1.63433 -0.00019 0.00000 -0.01440 -0.01448 -1.64882 D67 2.26816 -0.00016 0.00000 0.00684 0.00660 2.27476 D68 -1.35930 -0.00025 0.00000 -0.00561 -0.00589 -1.36519 D69 0.63985 0.00026 0.00000 -0.01692 -0.01672 0.62313 D70 1.18718 0.00004 0.00000 -0.02972 -0.02934 1.15784 D71 -1.19352 0.00008 0.00000 -0.00848 -0.00826 -1.20177 D72 1.46221 -0.00001 0.00000 -0.02093 -0.02075 1.44146 D73 -0.01105 0.00001 0.00000 0.00630 0.00626 -0.00479 D74 -2.91005 0.00012 0.00000 0.01083 0.01071 -2.89934 D75 2.88887 -0.00009 0.00000 -0.00039 -0.00040 2.88847 D76 -0.01012 0.00002 0.00000 0.00413 0.00405 -0.00607 D77 -2.79828 0.00010 0.00000 0.01317 0.01293 -2.78535 D78 -0.05286 -0.00002 0.00000 -0.01092 -0.01097 -0.06383 D79 1.73385 -0.00023 0.00000 -0.01713 -0.01707 1.71678 D80 1.32698 0.00002 0.00000 -0.02101 -0.02097 1.30601 D81 0.58592 0.00024 0.00000 0.02056 0.02030 0.60623 D82 -2.95184 0.00013 0.00000 -0.00353 -0.00360 -2.95544 D83 -1.16513 -0.00009 0.00000 -0.00974 -0.00970 -1.17483 D84 -1.57200 0.00017 0.00000 -0.01362 -0.01361 -1.58560 D85 -0.62242 0.00009 0.00000 0.00903 0.00919 -0.61323 D86 2.96970 0.00008 0.00000 -0.01040 -0.01032 2.95937 D87 1.19657 -0.00014 0.00000 -0.01655 -0.01654 1.18003 D88 1.61486 0.00013 0.00000 -0.01800 -0.01798 1.59688 D89 2.76439 0.00009 0.00000 0.01282 0.01291 2.77730 D90 0.07332 0.00008 0.00000 -0.00660 -0.00661 0.06672 D91 -1.69980 -0.00014 0.00000 -0.01276 -0.01283 -1.71262 D92 -1.28152 0.00013 0.00000 -0.01420 -0.01426 -1.29578 D93 0.84307 -0.00020 0.00000 0.00806 0.00812 0.85119 D94 -1.09889 0.00007 0.00000 0.01106 0.01113 -1.08776 D95 2.96162 -0.00058 0.00000 -0.00032 -0.00020 2.96141 D96 1.01966 -0.00031 0.00000 0.00267 0.00281 1.02247 D97 -0.84310 0.00035 0.00000 0.01073 0.01080 -0.83230 D98 -0.42801 0.00011 0.00000 0.00935 0.00939 -0.41862 D99 1.09812 -0.00013 0.00000 0.01097 0.01084 1.10896 D100 -2.94804 0.00083 0.00000 0.01017 0.01030 -2.93774 D101 -2.53295 0.00058 0.00000 0.00879 0.00888 -2.52406 D102 -1.00682 0.00035 0.00000 0.01041 0.01034 -0.99648 D103 -0.00787 -0.00008 0.00000 0.00199 0.00199 -0.00588 D104 -0.99351 0.00000 0.00000 0.00821 0.00813 -0.98538 D105 -1.80583 -0.00013 0.00000 -0.00221 -0.00213 -1.80796 D106 -1.81696 -0.00011 0.00000 -0.00668 -0.00651 -1.82347 D107 2.63927 0.00012 0.00000 0.02084 0.02084 2.66011 D108 1.78838 -0.00019 0.00000 -0.00156 -0.00161 1.78678 D109 0.80274 -0.00011 0.00000 0.00466 0.00453 0.80727 D110 -0.00958 -0.00024 0.00000 -0.00576 -0.00573 -0.01530 D111 -0.02071 -0.00022 0.00000 -0.01023 -0.01011 -0.03082 D112 -1.84766 0.00001 0.00000 0.01729 0.01725 -1.83042 D113 1.79332 -0.00005 0.00000 -0.00394 -0.00406 1.78925 D114 0.80768 0.00002 0.00000 0.00229 0.00207 0.80975 D115 -0.00464 -0.00011 0.00000 -0.00814 -0.00819 -0.01283 D116 -0.01578 -0.00009 0.00000 -0.01260 -0.01256 -0.02834 D117 -1.84273 0.00015 0.00000 0.01491 0.01479 -1.82794 D118 -2.67952 -0.00019 0.00000 0.00240 0.00237 -2.67715 D119 2.61803 -0.00011 0.00000 0.00863 0.00850 2.62653 D120 1.80571 -0.00024 0.00000 -0.00179 -0.00175 1.80395 D121 1.79457 -0.00023 0.00000 -0.00626 -0.00613 1.78844 D122 -0.03238 0.00001 0.00000 0.02125 0.02122 -0.01116 Item Value Threshold Converged? Maximum Force 0.003707 0.000450 NO RMS Force 0.000512 0.000300 NO Maximum Displacement 0.093102 0.001800 NO RMS Displacement 0.018557 0.001200 NO Predicted change in Energy=-3.628974D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.976027 -0.504695 2.732741 2 6 0 2.112074 1.717364 3.265118 3 8 0 1.633729 0.790123 2.338824 4 8 0 1.857177 2.878559 3.190516 5 8 0 1.588113 -1.468839 2.150688 6 6 0 4.743996 1.517277 2.015388 7 6 0 4.629541 0.010830 1.631928 8 1 0 3.907310 2.088507 1.643726 9 1 0 5.628326 1.927214 1.539174 10 1 0 3.718424 -0.193883 1.092019 11 1 0 5.442686 -0.235880 0.957688 12 6 0 5.588607 -0.537022 3.875238 13 1 0 5.965060 -1.278535 4.553525 14 6 0 5.666307 0.813840 4.224572 15 1 0 6.097228 1.089715 5.167890 16 6 0 4.783181 -0.908959 2.831049 17 1 0 4.575839 -1.948119 2.655883 18 6 0 4.939628 1.727318 3.507101 19 1 0 4.850570 2.738899 3.856431 20 6 0 2.865716 -0.369183 3.909340 21 1 0 2.991359 -1.190643 4.572526 22 6 0 2.943955 0.963474 4.232462 23 1 0 3.132538 1.371627 5.196132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288990 0.000000 3 O 1.396026 1.395209 0.000000 4 O 3.416151 1.191181 2.266467 0.000000 5 O 1.191149 3.415900 2.267241 4.478114 0.000000 6 C 3.502088 2.920424 3.210471 3.401138 4.346814 7 C 2.918680 3.452131 3.175199 4.282414 3.421815 8 H 3.411818 2.447352 2.708899 2.686966 4.276727 9 H 4.547314 3.922620 4.229565 4.225346 5.313232 10 H 2.413404 3.309922 2.620828 4.160268 2.698984 11 H 3.903947 4.498041 4.179518 5.247964 4.219143 12 C 3.789073 4.188171 4.445552 5.104763 4.454919 13 H 4.452693 5.047862 5.286272 6.001161 4.996750 14 C 4.193120 3.790709 4.451773 4.454414 5.113049 15 H 5.045432 4.460486 5.293031 5.008792 5.998484 16 C 2.837817 3.771048 3.612231 4.799585 3.314334 17 H 2.974626 4.458370 4.031687 5.565409 3.067806 18 C 3.790045 2.837908 3.629349 3.305615 4.825756 19 H 4.477340 2.982037 4.055727 3.069748 5.590907 20 C 1.481315 2.310124 2.308311 3.475872 2.436055 21 H 2.210483 3.307410 3.279636 4.444629 2.812790 22 C 2.311183 1.481935 2.309244 2.436040 3.476814 23 H 3.305510 2.211266 3.278534 2.814229 4.441646 6 7 8 9 10 6 C 0.000000 7 C 1.558693 0.000000 8 H 1.079110 2.199659 0.000000 9 H 1.084835 2.163030 1.731716 0.000000 10 H 2.198289 1.078678 2.355709 2.889070 0.000000 11 H 2.163436 1.084745 2.868938 2.247568 1.729997 12 C 2.896991 2.500477 3.834032 3.395766 3.370703 13 H 3.968590 3.461474 4.902881 4.413222 4.266834 14 C 2.495190 2.905427 3.373367 2.907302 3.823956 15 H 3.457212 3.977577 4.267675 3.753511 4.890711 16 C 2.559973 1.519049 3.340912 3.229100 2.160849 17 H 3.528099 2.211074 4.214942 4.168089 2.501635 18 C 1.519078 2.561007 2.160626 2.094516 3.318881 19 H 2.212049 3.526985 2.491749 2.575542 4.186280 20 C 3.267066 2.905528 3.501166 4.303851 2.948752 21 H 4.116251 3.574115 4.491064 5.086831 3.692707 22 C 2.908997 3.242145 2.982500 3.922810 3.435355 23 H 3.568634 4.098333 3.705911 4.462172 4.431459 11 12 13 14 15 11 H 0.000000 12 C 2.936679 0.000000 13 H 3.780219 1.073142 0.000000 14 C 3.438670 1.397461 2.139041 0.000000 15 H 4.462222 2.139139 2.450208 1.073149 0.000000 16 C 2.097014 1.370175 2.121403 2.385341 3.343986 17 H 2.562626 2.122197 2.445266 3.358321 4.225308 18 C 3.256796 2.384099 3.343899 1.370134 2.122450 19 H 4.195548 3.358081 4.227032 2.122924 2.448241 20 C 3.920560 2.728271 3.293605 3.056505 3.762313 21 H 4.470753 2.767513 2.975061 3.360710 3.898834 22 C 4.290251 3.061580 3.775812 2.726472 3.291517 23 H 5.087758 3.379345 3.931855 2.770387 2.978197 16 17 18 19 20 16 C 0.000000 17 H 1.074023 0.000000 18 C 2.726074 3.790217 0.000000 19 H 3.789831 4.846125 1.073899 0.000000 20 C 2.265114 2.643617 2.976276 3.688172 0.000000 21 H 2.514501 2.599590 3.666794 4.405764 1.063202 22 C 2.975351 3.691343 2.256616 2.632245 1.373500 23 H 3.676862 4.422295 2.498984 2.572132 2.181158 21 22 23 21 H 0.000000 22 C 2.181309 0.000000 23 H 2.640841 1.063397 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456588 1.131634 -0.202321 2 6 0 -1.421130 -1.157077 -0.206907 3 8 0 -1.968824 -0.022628 0.392814 4 8 0 -1.782305 -2.258100 0.069162 5 8 0 -1.854221 2.219431 0.075924 6 6 0 0.969291 -0.794816 1.431240 7 6 0 0.919626 0.762949 1.451878 8 1 0 0.036561 -1.228328 1.757677 9 1 0 1.722587 -1.124357 2.138922 10 1 0 -0.048944 1.125828 1.758043 11 1 0 1.625145 1.120416 2.194259 12 6 0 2.286633 0.741394 -0.641734 13 1 0 2.833609 1.291120 -1.383524 14 6 0 2.307610 -0.655622 -0.670070 15 1 0 2.866732 -1.158306 -1.435798 16 6 0 1.350843 1.377219 0.131184 17 1 0 1.205593 2.437126 0.036180 18 6 0 1.395544 -1.348048 0.082225 19 1 0 1.281476 -2.407636 -0.050149 20 6 0 -0.395682 0.691805 -1.137909 21 1 0 -0.090786 1.333918 -1.928559 22 6 0 -0.377062 -0.681551 -1.144953 23 1 0 -0.063673 -1.306726 -1.946049 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022254 0.8999941 0.6861189 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 824.1172558495 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) = -605.603570157 A.U. after 13 cycles Convg = 0.4665D-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 0.000114084 0.000064766 0.000052344 2 6 -0.000016314 0.000143663 -0.000120745 3 8 0.000151334 -0.000223862 0.000124342 4 8 0.000052385 0.000081336 0.000023747 5 8 0.000023043 0.000050093 0.000033629 6 6 0.000066136 0.000083648 0.000130557 7 6 0.000025558 -0.000057556 0.000073517 8 1 -0.000262157 -0.000057304 0.000137314 9 1 -0.000095259 0.000114642 -0.000031520 10 1 0.000011781 -0.000056143 -0.000104207 11 1 0.000095614 -0.000002814 0.000111965 12 6 0.000046073 -0.000145891 -0.000074791 13 1 -0.000000723 -0.000006357 0.000007472 14 6 -0.000105486 0.000039469 0.000062148 15 1 0.000037552 -0.000008025 -0.000004835 16 6 -0.000190264 0.000168587 0.000034806 17 1 -0.000086738 0.000029976 0.000045349 18 6 0.000117397 -0.000166612 -0.000200208 19 1 0.000076945 0.000031479 -0.000012593 20 6 0.000034543 0.000291134 -0.000195225 21 1 0.000054149 -0.000065976 0.000037739 22 6 -0.000125788 -0.000324643 -0.000072733 23 1 -0.000023866 0.000016388 -0.000058073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324643 RMS 0.000109103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000219349 RMS 0.000039811 Search for a saddle point. Step number 54 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 25 26 27 28 30 33 34 35 36 37 38 39 41 42 44 46 48 49 50 51 52 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04479 0.00020 0.00192 0.00401 0.00595 Eigenvalues --- 0.00880 0.01057 0.01151 0.01238 0.01531 Eigenvalues --- 0.01617 0.01726 0.01923 0.02049 0.02229 Eigenvalues --- 0.02562 0.02976 0.03209 0.03247 0.03331 Eigenvalues --- 0.03732 0.04080 0.04287 0.04449 0.04608 Eigenvalues --- 0.05936 0.06287 0.06478 0.07204 0.07391 Eigenvalues --- 0.07909 0.08962 0.09400 0.11478 0.13506 Eigenvalues --- 0.14014 0.14253 0.15049 0.17471 0.18919 Eigenvalues --- 0.19871 0.20878 0.21779 0.23526 0.24961 Eigenvalues --- 0.28234 0.29847 0.30181 0.31021 0.31522 Eigenvalues --- 0.31860 0.33053 0.39956 0.40192 0.40237 Eigenvalues --- 0.40495 0.40881 0.42995 0.47212 0.51254 Eigenvalues --- 0.57450 0.71838 0.92062 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R24 R29 1 -0.44592 -0.37646 -0.28773 -0.26907 -0.24237 R28 D107 D22 D77 D89 1 -0.17424 -0.13357 0.12675 0.12284 -0.11317 RFO step: Lambda0=2.329364008D-08 Lambda=-6.11897894D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02391379 RMS(Int)= 0.00049745 Iteration 2 RMS(Cart)= 0.00043855 RMS(Int)= 0.00022399 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00022399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63811 -0.00016 0.00000 -0.00181 -0.00193 2.63618 R2 2.25095 -0.00006 0.00000 -0.00121 -0.00121 2.24973 R3 2.79928 -0.00022 0.00000 -0.00185 -0.00194 2.79734 R4 2.63656 -0.00002 0.00000 0.00073 0.00074 2.63730 R5 2.25101 0.00006 0.00000 -0.00034 0.00010 2.25111 R6 4.62483 -0.00009 0.00000 -0.04839 -0.04821 4.57661 R7 2.80045 0.00002 0.00000 -0.00124 -0.00094 2.79951 R8 5.07763 -0.00005 0.00000 0.03989 0.04005 5.11768 R9 2.94550 0.00004 0.00000 0.00041 0.00051 2.94602 R10 2.03922 0.00005 0.00000 -0.00015 0.00010 2.03933 R11 2.05004 -0.00002 0.00000 -0.00027 -0.00027 2.04977 R12 2.87064 -0.00011 0.00000 -0.00133 -0.00138 2.86926 R13 2.03841 0.00005 0.00000 0.00092 0.00092 2.03932 R14 2.04987 0.00000 0.00000 0.00014 0.00014 2.05001 R15 2.87059 -0.00011 0.00000 -0.00249 -0.00221 2.86838 R16 5.63611 -0.00005 0.00000 -0.04435 -0.04517 5.59094 R17 2.02794 0.00001 0.00000 0.00002 0.00002 2.02796 R18 2.64082 0.00001 0.00000 0.00105 0.00119 2.64201 R19 2.58926 -0.00008 0.00000 -0.00111 -0.00103 2.58823 R20 2.02796 0.00001 0.00000 0.00002 0.00002 2.02798 R21 2.58918 0.00000 0.00000 -0.00016 -0.00011 2.58907 R22 2.02961 0.00000 0.00000 -0.00029 -0.00008 2.02953 R23 4.28044 -0.00007 0.00000 -0.00715 -0.00740 4.27304 R24 4.75172 -0.00005 0.00000 -0.02616 -0.02597 4.72575 R25 4.99571 -0.00006 0.00000 -0.01187 -0.01188 4.98383 R26 2.02938 0.00001 0.00000 0.00025 0.00034 2.02972 R27 4.26439 0.00002 0.00000 0.00891 0.00864 4.27303 R28 4.72239 0.00001 0.00000 0.02420 0.02424 4.74664 R29 4.97422 0.00004 0.00000 0.01078 0.01080 4.98502 R30 2.00916 0.00010 0.00000 0.00099 0.00105 2.01021 R31 2.59554 -0.00021 0.00000 -0.00220 -0.00238 2.59316 R32 2.00953 -0.00005 0.00000 -0.00086 -0.00074 2.00879 A1 2.13295 0.00000 0.00000 -0.00037 -0.00034 2.13261 A2 1.86141 0.00001 0.00000 0.00073 0.00065 1.86206 A3 2.28865 -0.00001 0.00000 -0.00037 -0.00033 2.28833 A4 2.13284 0.00011 0.00000 0.00165 0.00200 2.13484 A5 1.48312 -0.00002 0.00000 -0.05029 -0.05042 1.43270 A6 1.86266 -0.00014 0.00000 -0.00296 -0.00319 1.85947 A7 2.28752 0.00003 0.00000 0.00133 0.00120 2.28871 A8 1.92304 0.00005 0.00000 0.00082 0.00099 1.92403 A9 1.94975 0.00001 0.00000 -0.00225 -0.00196 1.94779 A10 1.89344 0.00003 0.00000 0.00110 0.00117 1.89462 A11 1.96565 -0.00005 0.00000 -0.00059 -0.00091 1.96474 A12 1.85545 -0.00003 0.00000 -0.00155 -0.00149 1.85396 A13 1.94429 0.00004 0.00000 0.00192 0.00169 1.94597 A14 1.84818 0.00000 0.00000 0.00151 0.00167 1.84985 A15 1.94828 0.00000 0.00000 0.00124 0.00138 1.94966 A16 1.89408 0.00002 0.00000 0.00017 0.00031 1.89439 A17 1.96447 0.00001 0.00000 0.00096 0.00053 1.96499 A18 1.85344 0.00001 0.00000 0.00187 0.00179 1.85523 A19 1.94511 -0.00001 0.00000 -0.00205 -0.00200 1.94310 A20 1.85160 -0.00004 0.00000 -0.00226 -0.00204 1.84956 A21 1.83413 0.00000 0.00000 0.02652 0.02595 1.86007 A22 2.15192 0.00000 0.00000 0.00432 0.00312 2.15504 A23 0.88253 0.00003 0.00000 0.00212 0.00217 0.88470 A24 1.31999 -0.00002 0.00000 0.01900 0.01904 1.33904 A25 2.08338 0.00002 0.00000 0.00049 0.00052 2.08390 A26 2.09477 0.00002 0.00000 0.00182 0.00187 2.09663 A27 2.07783 -0.00004 0.00000 -0.00196 -0.00205 2.07578 A28 2.08353 -0.00002 0.00000 -0.00002 0.00002 2.08354 A29 2.07611 -0.00001 0.00000 0.00084 0.00073 2.07685 A30 2.09656 0.00002 0.00000 -0.00084 -0.00079 2.09578 A31 2.09055 0.00004 0.00000 -0.00349 -0.00357 2.08698 A32 2.02370 -0.00001 0.00000 0.00028 0.00040 2.02410 A33 1.71719 0.00000 0.00000 0.00348 0.00334 1.72053 A34 2.14417 0.00002 0.00000 0.00376 0.00342 2.14758 A35 2.09487 -0.00003 0.00000 0.00087 0.00086 2.09573 A36 1.64099 0.00002 0.00000 0.00515 0.00512 1.64611 A37 1.49221 -0.00001 0.00000 0.01475 0.01489 1.50710 A38 1.43740 -0.00001 0.00000 -0.01319 -0.01315 1.42425 A39 2.08327 0.00004 0.00000 0.00676 0.00675 2.09002 A40 2.02528 -0.00001 0.00000 -0.00196 -0.00191 2.02337 A41 1.72638 -0.00001 0.00000 -0.00441 -0.00459 1.72178 A42 2.15424 -0.00002 0.00000 -0.00433 -0.00467 2.14957 A43 2.09632 -0.00002 0.00000 -0.00121 -0.00123 2.09509 A44 1.64591 -0.00001 0.00000 -0.00551 -0.00556 1.64035 A45 1.50545 -0.00001 0.00000 -0.01596 -0.01581 1.48964 A46 1.42452 0.00001 0.00000 0.01181 0.01187 1.43639 A47 1.67952 -0.00003 0.00000 0.00728 0.00716 1.68668 A48 1.52806 -0.00004 0.00000 0.01596 0.01592 1.54398 A49 2.08949 -0.00001 0.00000 0.00059 0.00052 2.09001 A50 1.88582 0.00003 0.00000 -0.00118 -0.00111 1.88471 A51 1.87024 0.00003 0.00000 0.00662 0.00633 1.87657 A52 1.32621 -0.00001 0.00000 -0.01961 -0.01943 1.30678 A53 2.28392 0.00004 0.00000 0.00773 0.00727 2.29118 A54 2.20953 -0.00002 0.00000 0.00006 0.00013 2.20965 A55 1.68547 -0.00002 0.00000 -0.00962 -0.00989 1.67558 A56 1.54102 -0.00002 0.00000 -0.01891 -0.01906 1.52195 A57 1.88394 0.00005 0.00000 0.00255 0.00253 1.88647 A58 2.08959 -0.00003 0.00000 -0.00098 -0.00106 2.08853 A59 0.80608 0.00000 0.00000 0.00698 0.00701 0.81309 A60 0.91173 0.00000 0.00000 0.00751 0.00757 0.91929 A61 1.75198 0.00001 0.00000 -0.03059 -0.03081 1.72118 A62 2.19508 0.00000 0.00000 0.02944 0.02943 2.22450 A63 1.87883 -0.00001 0.00000 -0.00632 -0.00650 1.87233 A64 2.29440 -0.00001 0.00000 -0.00687 -0.00727 2.28713 A65 1.30997 0.00001 0.00000 0.01781 0.01791 1.32788 A66 2.20893 -0.00001 0.00000 0.00082 0.00102 2.20995 D1 3.04062 -0.00002 0.00000 0.00330 0.00354 3.04416 D2 -0.11871 -0.00001 0.00000 0.00282 0.00284 -0.11587 D3 -1.85076 -0.00003 0.00000 -0.01996 -0.01954 -1.87030 D4 -2.23631 -0.00003 0.00000 -0.02475 -0.02431 -2.26062 D5 2.78444 0.00000 0.00000 -0.01138 -0.01115 2.77329 D6 0.07512 0.00000 0.00000 -0.01028 -0.01019 0.06493 D7 1.27091 -0.00002 0.00000 -0.02051 -0.02033 1.25058 D8 0.88536 -0.00002 0.00000 -0.02530 -0.02510 0.86026 D9 -0.37708 0.00001 0.00000 -0.01192 -0.01194 -0.38902 D10 -3.08640 0.00001 0.00000 -0.01082 -0.01097 -3.09737 D11 -3.04399 0.00000 0.00000 0.00551 0.00522 -3.03877 D12 1.76228 0.00002 0.00000 -0.01050 -0.01098 1.75131 D13 0.11528 0.00001 0.00000 0.00484 0.00470 0.11998 D14 -1.74370 0.00009 0.00000 -0.05184 -0.05281 -1.79651 D15 1.87153 -0.00002 0.00000 -0.02139 -0.02149 1.85004 D16 2.26211 -0.00002 0.00000 -0.02609 -0.02623 2.23588 D17 -0.06548 -0.00001 0.00000 -0.01143 -0.01123 -0.07671 D18 -2.76977 -0.00002 0.00000 -0.01656 -0.01666 -2.78643 D19 -1.25022 -0.00001 0.00000 -0.02213 -0.02207 -1.27230 D20 -0.85964 -0.00001 0.00000 -0.02684 -0.02682 -0.88646 D21 3.09596 0.00000 0.00000 -0.01217 -0.01182 3.08414 D22 0.39166 -0.00001 0.00000 -0.01730 -0.01724 0.37441 D23 -0.03246 0.00002 0.00000 0.04761 0.04782 0.01536 D24 2.00426 0.00005 0.00000 0.05071 0.05099 2.05525 D25 -2.23504 0.00002 0.00000 0.04860 0.04898 -2.18606 D26 -2.07209 0.00003 0.00000 0.05012 0.05005 -2.02204 D27 -0.03536 0.00006 0.00000 0.05322 0.05321 0.01785 D28 2.00852 0.00003 0.00000 0.05111 0.05121 2.05973 D29 2.17115 0.00004 0.00000 0.04791 0.04778 2.21893 D30 -2.07531 0.00007 0.00000 0.05101 0.05094 -2.02437 D31 -0.03143 0.00003 0.00000 0.04890 0.04894 0.01751 D32 1.42114 -0.00001 0.00000 0.03989 0.04017 1.46132 D33 1.78713 0.00001 0.00000 0.06068 0.05992 1.84704 D34 1.47851 -0.00004 0.00000 0.01025 0.01002 1.48853 D35 -2.79956 0.00001 0.00000 0.03905 0.03962 -2.75994 D36 -2.43358 0.00004 0.00000 0.05984 0.05936 -2.37422 D37 -2.74219 -0.00001 0.00000 0.00941 0.00947 -2.73273 D38 -0.79409 0.00002 0.00000 0.04093 0.04160 -0.75249 D39 -0.42811 0.00004 0.00000 0.06172 0.06135 -0.36676 D40 -0.73673 -0.00001 0.00000 0.01129 0.01145 -0.72527 D41 0.59725 -0.00002 0.00000 -0.03770 -0.03777 0.55947 D42 -2.95832 -0.00002 0.00000 -0.02907 -0.02899 -2.98730 D43 -1.14987 -0.00002 0.00000 -0.03033 -0.03018 -1.18005 D44 -1.25902 -0.00003 0.00000 -0.01728 -0.01730 -1.27633 D45 2.80378 -0.00003 0.00000 -0.03964 -0.03977 2.76401 D46 -0.75178 -0.00002 0.00000 -0.03100 -0.03099 -0.78277 D47 1.05667 -0.00002 0.00000 -0.03227 -0.03218 1.02449 D48 0.94752 -0.00003 0.00000 -0.01922 -0.01930 0.92821 D49 -1.46944 -0.00004 0.00000 -0.03966 -0.03975 -1.50919 D50 1.25818 -0.00004 0.00000 -0.03103 -0.03096 1.22722 D51 3.06663 -0.00003 0.00000 -0.03229 -0.03215 3.03448 D52 2.95747 -0.00004 0.00000 -0.01924 -0.01927 2.93820 D53 -0.54958 -0.00005 0.00000 -0.03638 -0.03638 -0.58597 D54 2.99555 -0.00002 0.00000 -0.03057 -0.03069 2.96487 D55 1.18804 -0.00002 0.00000 -0.02907 -0.02923 1.15881 D56 1.28614 -0.00002 0.00000 -0.01548 -0.01554 1.27060 D57 -2.75387 -0.00006 0.00000 -0.03717 -0.03704 -2.79091 D58 0.79127 -0.00003 0.00000 -0.03135 -0.03134 0.75992 D59 -1.01625 -0.00003 0.00000 -0.02986 -0.02988 -1.04613 D60 -0.91814 -0.00003 0.00000 -0.01626 -0.01620 -0.93434 D61 1.51938 -0.00005 0.00000 -0.03707 -0.03700 1.48238 D62 -1.21867 -0.00002 0.00000 -0.03125 -0.03130 -1.24997 D63 -3.02618 -0.00002 0.00000 -0.02976 -0.02984 -3.05603 D64 -2.92808 -0.00002 0.00000 -0.01616 -0.01616 -2.94424 D65 -2.18352 0.00001 0.00000 0.03734 0.03700 -2.14651 D66 -1.64882 0.00001 0.00000 0.03234 0.03204 -1.61678 D67 2.27476 0.00004 0.00000 0.01766 0.01757 2.29233 D68 -1.36519 0.00004 0.00000 0.01323 0.01283 -1.35236 D69 0.62313 -0.00004 0.00000 -0.01613 -0.01598 0.60715 D70 1.15784 -0.00004 0.00000 -0.02113 -0.02095 1.13688 D71 -1.20177 -0.00001 0.00000 -0.03581 -0.03541 -1.23719 D72 1.44146 0.00000 0.00000 -0.04024 -0.04016 1.40131 D73 -0.00479 0.00001 0.00000 0.00849 0.00848 0.00369 D74 -2.89934 0.00000 0.00000 0.00870 0.00876 -2.89058 D75 2.88847 0.00000 0.00000 0.01032 0.01026 2.89872 D76 -0.00607 -0.00001 0.00000 0.01053 0.01053 0.00446 D77 -2.78535 0.00002 0.00000 0.00574 0.00558 -2.77977 D78 -0.06383 -0.00001 0.00000 -0.00051 -0.00051 -0.06434 D79 1.71678 0.00000 0.00000 -0.00073 -0.00068 1.71610 D80 1.30601 -0.00002 0.00000 -0.00720 -0.00706 1.29895 D81 0.60623 0.00002 0.00000 0.00410 0.00399 0.61022 D82 -2.95544 0.00000 0.00000 -0.00215 -0.00210 -2.95754 D83 -1.17483 0.00001 0.00000 -0.00238 -0.00227 -1.17710 D84 -1.58560 -0.00001 0.00000 -0.00884 -0.00864 -1.59425 D85 -0.61323 0.00000 0.00000 0.00568 0.00581 -0.60742 D86 2.95937 -0.00001 0.00000 -0.00324 -0.00329 2.95608 D87 1.18003 -0.00001 0.00000 -0.00135 -0.00152 1.17851 D88 1.59688 -0.00002 0.00000 -0.00763 -0.00785 1.58903 D89 2.77730 0.00000 0.00000 0.00578 0.00597 2.78327 D90 0.06672 -0.00001 0.00000 -0.00314 -0.00313 0.06359 D91 -1.71262 -0.00001 0.00000 -0.00125 -0.00136 -1.71398 D92 -1.29578 -0.00002 0.00000 -0.00753 -0.00769 -1.30347 D93 0.85119 0.00002 0.00000 -0.02538 -0.02536 0.82583 D94 -1.08776 0.00000 0.00000 -0.02840 -0.02841 -1.11616 D95 2.96141 0.00006 0.00000 -0.02727 -0.02733 2.93408 D96 1.02247 0.00004 0.00000 -0.03029 -0.03038 0.99209 D97 -0.83230 -0.00001 0.00000 -0.02464 -0.02456 -0.85686 D98 -0.41862 0.00000 0.00000 0.00795 0.00797 -0.41065 D99 1.10896 0.00003 0.00000 -0.02718 -0.02716 1.08180 D100 -2.93774 -0.00004 0.00000 -0.02955 -0.02944 -2.96718 D101 -2.52406 -0.00004 0.00000 0.00305 0.00309 -2.52097 D102 -0.99648 0.00000 0.00000 -0.03209 -0.03204 -1.02852 D103 -0.00588 0.00001 0.00000 0.01323 0.01307 0.00719 D104 -0.98538 0.00002 0.00000 0.02515 0.02516 -0.96022 D105 -1.80796 0.00002 0.00000 0.02561 0.02582 -1.78214 D106 -1.82347 0.00001 0.00000 0.04186 0.04192 -1.78156 D107 2.66011 0.00002 0.00000 0.01828 0.01835 2.67847 D108 1.78678 0.00000 0.00000 0.02361 0.02324 1.81002 D109 0.80727 0.00001 0.00000 0.03553 0.03534 0.84261 D110 -0.01530 0.00000 0.00000 0.03599 0.03600 0.02069 D111 -0.03082 -0.00001 0.00000 0.05224 0.05209 0.02127 D112 -1.83042 0.00001 0.00000 0.02866 0.02853 -1.80189 D113 1.78925 -0.00001 0.00000 0.03894 0.03877 1.82803 D114 0.80975 0.00001 0.00000 0.05086 0.05087 0.86061 D115 -0.01283 0.00000 0.00000 0.05132 0.05152 0.03870 D116 -0.02834 -0.00001 0.00000 0.06758 0.06762 0.03928 D117 -1.82794 0.00000 0.00000 0.04399 0.04406 -1.78388 D118 -2.67715 0.00000 0.00000 0.01429 0.01403 -2.66312 D119 2.62653 0.00001 0.00000 0.02621 0.02612 2.65265 D120 1.80395 0.00001 0.00000 0.02667 0.02678 1.83073 D121 1.78844 0.00000 0.00000 0.04293 0.04287 1.83131 D122 -0.01116 0.00001 0.00000 0.01934 0.01931 0.00815 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.118873 0.001800 NO RMS Displacement 0.023895 0.001200 NO Predicted change in Energy=-3.404124D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.981752 -0.474059 2.711611 2 6 0 2.113014 1.735099 3.297371 3 8 0 1.639914 0.828521 2.347639 4 8 0 1.853558 2.896904 3.253421 5 8 0 1.600198 -1.423456 2.103034 6 6 0 4.720595 1.501374 2.006295 7 6 0 4.648759 -0.010496 1.632856 8 1 0 3.858144 2.040932 1.646224 9 1 0 5.580473 1.938859 1.510542 10 1 0 3.757713 -0.240502 1.069183 11 1 0 5.487325 -0.246328 0.986306 12 6 0 5.587820 -0.535488 3.885538 13 1 0 5.960791 -1.268903 4.574485 14 6 0 5.666756 0.820401 4.217184 15 1 0 6.102381 1.108587 5.154655 16 6 0 4.786209 -0.916957 2.842565 17 1 0 4.577170 -1.957293 2.676926 18 6 0 4.936156 1.724962 3.492541 19 1 0 4.847205 2.739908 3.832573 20 6 0 2.862670 -0.367064 3.896425 21 1 0 2.977501 -1.201689 4.545882 22 6 0 2.946257 0.957790 4.244024 23 1 0 3.145031 1.347887 5.212681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289262 0.000000 3 O 1.395006 1.395599 0.000000 4 O 3.416633 1.191235 2.268103 0.000000 5 O 1.190507 3.415537 2.265570 4.478068 0.000000 6 C 3.449792 2.919073 3.171725 3.423847 4.277952 7 C 2.914023 3.499674 3.204374 4.346534 3.392823 8 H 3.313771 2.421838 2.623446 2.708161 4.160407 9 H 4.496168 3.906091 4.178706 4.224378 5.243929 10 H 2.430258 3.401890 2.694871 4.270833 2.668914 11 H 3.913768 4.544563 4.220319 5.312625 4.212181 12 C 3.792835 4.192348 4.451023 5.111321 4.457234 13 H 4.464843 5.045833 5.294148 5.997376 5.014651 14 C 4.185884 3.783096 4.439675 4.447605 5.103080 15 H 5.045078 4.444893 5.279335 4.986508 5.999440 16 C 2.842233 3.792918 3.631916 4.828539 3.309700 17 H 2.989545 4.482273 4.061608 5.595859 3.078425 18 C 3.764843 2.829899 3.602723 3.306515 4.792900 19 H 4.449377 2.961737 4.018102 3.053193 5.555895 20 C 1.480286 2.310831 2.307226 3.476384 2.434348 21 H 2.210319 3.306182 3.277676 4.442090 2.813121 22 C 2.308408 1.481437 2.306407 2.436278 3.473621 23 H 3.305760 2.209842 3.277740 2.811771 4.442607 6 7 8 9 10 6 C 0.000000 7 C 1.558964 0.000000 8 H 1.079165 2.198547 0.000000 9 H 1.084691 2.164032 1.730678 0.000000 10 H 2.199876 1.079163 2.355420 2.875215 0.000000 11 H 2.163959 1.084821 2.884663 2.249120 1.731606 12 C 2.903867 2.496403 3.826781 3.429731 3.371670 13 H 3.975942 3.458062 4.893960 4.452204 4.265947 14 C 2.499395 2.899217 3.372034 2.929898 3.831432 15 H 3.460604 3.970948 4.267898 3.773765 4.899856 16 C 2.559684 1.517880 3.322898 3.249743 2.158768 17 H 3.526002 2.210254 4.191080 4.188922 2.490727 18 C 1.518350 2.559852 2.161212 2.095046 3.335332 19 H 2.210269 3.527444 2.499387 2.563434 4.207869 20 C 3.242767 2.905339 3.442792 4.289075 2.968234 21 H 4.098101 3.563392 4.438259 5.084466 3.690535 22 C 2.907093 3.264090 2.958598 3.920907 3.489122 23 H 3.575873 4.113581 3.702493 4.470622 4.479613 11 12 13 14 15 11 H 0.000000 12 C 2.915348 0.000000 13 H 3.760964 1.073151 0.000000 14 C 3.407151 1.398090 2.139932 0.000000 15 H 4.425971 2.139723 2.451347 1.073160 0.000000 16 C 2.094518 1.369631 2.122040 2.383978 3.343785 17 H 2.571765 2.122188 2.447246 3.357852 4.226704 18 C 3.235890 2.385110 3.344205 1.370078 2.121938 19 H 4.174757 3.358503 4.226236 2.122286 2.446339 20 C 3.920737 2.730371 3.297185 3.062002 3.775767 21 H 4.458981 2.773742 2.984184 3.380678 3.933555 22 C 4.303446 3.055527 3.762284 2.724098 3.288329 23 H 5.088232 3.357920 3.896587 2.761948 2.967583 16 17 18 19 20 16 C 0.000000 17 H 1.073979 0.000000 18 C 2.724829 3.788548 0.000000 19 H 3.788998 4.844805 1.074081 0.000000 20 C 2.261195 2.637331 2.973052 3.687239 0.000000 21 H 2.500757 2.573494 3.675751 4.420497 1.063757 22 C 2.977278 3.689631 2.261189 2.637962 1.372242 23 H 3.666119 4.405143 2.511811 2.596116 2.180209 21 22 23 21 H 0.000000 22 C 2.180698 0.000000 23 H 2.640648 1.063007 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.419016 1.157989 -0.208777 2 6 0 -1.456200 -1.130958 -0.201003 3 8 0 -1.966032 0.024491 0.392887 4 8 0 -1.854349 -2.218726 0.076986 5 8 0 -1.779135 2.258699 0.067010 6 6 0 0.918428 -0.757469 1.455086 7 6 0 0.965929 0.800518 1.427004 8 1 0 -0.048234 -1.119845 1.769481 9 1 0 1.629606 -1.111191 2.193775 10 1 0 0.029078 1.234139 1.741449 11 1 0 1.711226 1.135814 2.140408 12 6 0 2.310885 0.647907 -0.670573 13 1 0 2.873734 1.146316 -1.436367 14 6 0 2.281978 -0.749541 -0.639584 15 1 0 2.825945 -1.303920 -1.380149 16 6 0 1.402282 1.346260 0.079517 17 1 0 1.293286 2.406016 -0.056383 18 6 0 1.342786 -1.377342 0.135592 19 1 0 1.190876 -2.436668 0.043933 20 6 0 -0.377523 0.680901 -1.146287 21 1 0 -0.062063 1.305801 -1.947264 22 6 0 -0.395646 -0.691192 -1.137211 23 1 0 -0.090744 -1.334610 -1.926534 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2024816 0.9011599 0.6867827 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 824.4120420972 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) = -605.603578461 A.U. after 13 cycles Convg = 0.4557D-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 0.000186560 0.000751788 0.000204215 2 6 0.000108402 -0.000357461 0.000073978 3 8 -0.000442219 0.000825046 -0.000389804 4 8 0.000054749 -0.000362519 -0.000153286 5 8 -0.000499848 -0.001199626 -0.000702886 6 6 -0.000213377 -0.000099945 -0.000307896 7 6 -0.000071104 0.000287948 -0.000242785 8 1 0.000194216 -0.000068940 0.000105741 9 1 0.000064937 -0.000076157 -0.000055802 10 1 0.000068338 0.000045617 -0.000015146 11 1 -0.000040958 0.000022277 -0.000056964 12 6 -0.000004139 0.000308350 -0.000004621 13 1 -0.000008462 0.000036295 0.000009846 14 6 0.000098870 -0.000159847 -0.000228517 15 1 -0.000076209 0.000029226 0.000000839 16 6 0.000178160 -0.000464742 0.000046405 17 1 0.000068383 -0.000022774 0.000029186 18 6 0.000157685 0.000235034 0.000534234 19 1 -0.000000488 -0.000051034 0.000042099 20 6 0.000204741 -0.000810777 0.000914802 21 1 -0.000032241 0.000305605 -0.000202661 22 6 -0.000100979 0.000800709 0.000161605 23 1 0.000104981 0.000025926 0.000237418 ------------------------------------------------------------------- Cartesian Forces: Max 0.001199626 RMS 0.000335486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001476180 RMS 0.000146622 Search for a saddle point. Step number 55 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 26 27 28 29 30 31 32 33 34 36 37 38 39 40 41 42 44 45 46 48 50 51 52 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04458 0.00046 0.00213 0.00395 0.00594 Eigenvalues --- 0.00881 0.01059 0.01141 0.01242 0.01530 Eigenvalues --- 0.01616 0.01724 0.01900 0.02042 0.02231 Eigenvalues --- 0.02571 0.02983 0.03212 0.03246 0.03330 Eigenvalues --- 0.03739 0.04081 0.04294 0.04453 0.04599 Eigenvalues --- 0.05937 0.06288 0.06478 0.07190 0.07394 Eigenvalues --- 0.07938 0.08976 0.09413 0.11521 0.13503 Eigenvalues --- 0.14018 0.14226 0.15063 0.17511 0.18948 Eigenvalues --- 0.19875 0.20897 0.21794 0.23533 0.25061 Eigenvalues --- 0.28320 0.29858 0.30221 0.31055 0.31554 Eigenvalues --- 0.31890 0.33111 0.39956 0.40192 0.40237 Eigenvalues --- 0.40496 0.40882 0.42991 0.47206 0.51306 Eigenvalues --- 0.57488 0.71922 0.92480 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R24 R29 1 -0.44261 -0.37870 -0.28400 -0.26423 -0.24456 R28 D107 D22 D77 D89 1 -0.17697 -0.13474 0.12810 0.12379 -0.11480 RFO step: Lambda0=5.964735611D-07 Lambda=-2.69995318D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01169577 RMS(Int)= 0.00011880 Iteration 2 RMS(Cart)= 0.00009773 RMS(Int)= 0.00005896 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63618 0.00056 0.00000 0.00109 0.00109 2.63727 R2 2.24973 0.00148 0.00000 0.00134 0.00134 2.25107 R3 2.79734 0.00081 0.00000 0.00250 0.00249 2.79982 R4 2.63730 0.00005 0.00000 -0.00015 -0.00014 2.63716 R5 2.25111 -0.00025 0.00000 -0.00050 -0.00036 2.25075 R6 4.57661 0.00007 0.00000 0.00941 0.00947 4.58608 R7 2.79951 0.00002 0.00000 -0.00002 0.00005 2.79956 R8 5.11768 -0.00009 0.00000 -0.03530 -0.03526 5.08242 R9 2.94602 -0.00010 0.00000 -0.00028 -0.00026 2.94576 R10 2.03933 -0.00016 0.00000 -0.00048 -0.00043 2.03890 R11 2.04977 0.00005 0.00000 0.00015 0.00015 2.04992 R12 2.86926 0.00030 0.00000 0.00087 0.00087 2.87014 R13 2.03932 -0.00006 0.00000 -0.00036 -0.00036 2.03896 R14 2.05001 0.00000 0.00000 -0.00009 -0.00009 2.04993 R15 2.86838 0.00035 0.00000 0.00170 0.00178 2.87015 R16 5.59094 0.00006 0.00000 0.01051 0.01031 5.60125 R17 2.02796 -0.00002 0.00000 0.00000 0.00000 2.02796 R18 2.64201 -0.00007 0.00000 -0.00085 -0.00083 2.64118 R19 2.58823 0.00012 0.00000 0.00068 0.00070 2.58893 R20 2.02798 -0.00002 0.00000 -0.00002 -0.00002 2.02795 R21 2.58907 -0.00011 0.00000 -0.00025 -0.00024 2.58883 R22 2.02953 0.00000 0.00000 -0.00012 -0.00007 2.02946 R23 4.27304 0.00012 0.00000 -0.00119 -0.00124 4.27180 R24 4.72575 0.00004 0.00000 0.00976 0.00980 4.73555 R25 4.98383 0.00006 0.00000 -0.00006 -0.00005 4.98379 R26 2.02972 -0.00004 0.00000 -0.00029 -0.00024 2.02948 R27 4.27303 0.00004 0.00000 0.00025 0.00016 4.27318 R28 4.74664 0.00007 0.00000 -0.00956 -0.00956 4.73708 R29 4.98502 0.00000 0.00000 0.00010 0.00008 4.98510 R30 2.01021 -0.00035 0.00000 -0.00094 -0.00092 2.00929 R31 2.59316 0.00043 0.00000 0.00183 0.00178 2.59494 R32 2.00879 0.00020 0.00000 0.00056 0.00060 2.00939 A1 2.13261 0.00007 0.00000 0.00054 0.00054 2.13316 A2 1.86206 -0.00006 0.00000 -0.00027 -0.00029 1.86177 A3 2.28833 0.00000 0.00000 -0.00025 -0.00024 2.28809 A4 2.13484 -0.00030 0.00000 -0.00191 -0.00179 2.13305 A5 1.43270 0.00002 0.00000 0.02573 0.02570 1.45840 A6 1.85947 0.00044 0.00000 0.00242 0.00235 1.86182 A7 2.28871 -0.00015 0.00000 -0.00052 -0.00057 2.28814 A8 1.92403 -0.00019 0.00000 -0.00082 -0.00078 1.92325 A9 1.94779 -0.00001 0.00000 0.00082 0.00082 1.94860 A10 1.89462 -0.00007 0.00000 -0.00051 -0.00048 1.89414 A11 1.96474 0.00010 0.00000 0.00033 0.00031 1.96504 A12 1.85396 0.00004 0.00000 0.00063 0.00068 1.85464 A13 1.94597 -0.00007 0.00000 -0.00126 -0.00129 1.94468 A14 1.84985 -0.00001 0.00000 -0.00004 -0.00004 1.84981 A15 1.94966 0.00002 0.00000 -0.00081 -0.00080 1.94885 A16 1.89439 -0.00002 0.00000 -0.00030 -0.00026 1.89412 A17 1.96499 -0.00006 0.00000 0.00019 0.00011 1.96510 A18 1.85523 -0.00004 0.00000 -0.00057 -0.00059 1.85465 A19 1.94310 0.00004 0.00000 0.00133 0.00133 1.94443 A20 1.84956 0.00006 0.00000 0.00013 0.00018 1.84974 A21 1.86007 0.00007 0.00000 -0.00700 -0.00717 1.85291 A22 2.15504 0.00004 0.00000 0.00518 0.00494 2.15998 A23 0.88470 -0.00007 0.00000 0.00119 0.00120 0.88590 A24 1.33904 0.00007 0.00000 -0.00506 -0.00505 1.33399 A25 2.08390 -0.00008 0.00000 -0.00043 -0.00043 2.08347 A26 2.09663 -0.00002 0.00000 -0.00077 -0.00076 2.09587 A27 2.07578 0.00011 0.00000 0.00104 0.00102 2.07680 A28 2.08354 0.00003 0.00000 -0.00002 -0.00001 2.08353 A29 2.07685 0.00004 0.00000 0.00000 -0.00002 2.07682 A30 2.09578 -0.00008 0.00000 0.00004 0.00005 2.09583 A31 2.08698 -0.00011 0.00000 0.00027 0.00027 2.08725 A32 2.02410 0.00009 0.00000 0.00026 0.00028 2.02438 A33 1.72053 0.00003 0.00000 0.00077 0.00075 1.72128 A34 2.14758 -0.00006 0.00000 0.00128 0.00118 2.14876 A35 2.09573 0.00003 0.00000 -0.00028 -0.00030 2.09544 A36 1.64611 -0.00002 0.00000 -0.00196 -0.00198 1.64412 A37 1.50710 0.00005 0.00000 -0.00751 -0.00747 1.49963 A38 1.42425 -0.00001 0.00000 0.00605 0.00606 1.43032 A39 2.09002 -0.00008 0.00000 -0.00255 -0.00254 2.08748 A40 2.02337 0.00004 0.00000 0.00096 0.00098 2.02435 A41 1.72178 -0.00002 0.00000 -0.00057 -0.00061 1.72117 A42 2.14957 0.00002 0.00000 -0.00085 -0.00094 2.14863 A43 2.09509 0.00004 0.00000 0.00038 0.00036 2.09545 A44 1.64035 0.00004 0.00000 0.00340 0.00338 1.64373 A45 1.48964 0.00005 0.00000 0.00922 0.00925 1.49889 A46 1.43639 -0.00004 0.00000 -0.00567 -0.00566 1.43074 A47 1.68668 0.00002 0.00000 -0.00493 -0.00495 1.68173 A48 1.54398 0.00008 0.00000 -0.00996 -0.00995 1.53403 A49 2.09001 0.00004 0.00000 -0.00035 -0.00037 2.08964 A50 1.88471 -0.00007 0.00000 0.00026 0.00026 1.88496 A51 1.87657 -0.00006 0.00000 -0.00166 -0.00174 1.87482 A52 1.30678 0.00001 0.00000 0.01049 0.01053 1.31731 A53 2.29118 -0.00006 0.00000 -0.00144 -0.00158 2.28960 A54 2.20965 0.00002 0.00000 -0.00018 -0.00015 2.20950 A55 1.67558 0.00003 0.00000 0.00594 0.00587 1.68144 A56 1.52195 0.00008 0.00000 0.01160 0.01154 1.53350 A57 1.88647 -0.00011 0.00000 -0.00138 -0.00135 1.88511 A58 2.08853 0.00011 0.00000 0.00130 0.00126 2.08979 A59 0.81309 0.00000 0.00000 -0.00191 -0.00188 0.81121 A60 0.91929 0.00002 0.00000 -0.00245 -0.00241 0.91689 A61 1.72118 -0.00003 0.00000 0.01555 0.01548 1.73666 A62 2.22450 0.00000 0.00000 -0.01502 -0.01502 2.20948 A63 1.87233 0.00001 0.00000 0.00202 0.00196 1.87429 A64 2.28713 0.00000 0.00000 0.00196 0.00183 2.28896 A65 1.32788 -0.00003 0.00000 -0.01011 -0.01007 1.31781 A66 2.20995 0.00001 0.00000 -0.00049 -0.00044 2.20951 D1 3.04416 0.00003 0.00000 -0.00172 -0.00166 3.04250 D2 -0.11587 0.00004 0.00000 -0.00093 -0.00092 -0.11679 D3 -1.87030 0.00006 0.00000 0.00885 0.00896 -1.86134 D4 -2.26062 0.00004 0.00000 0.01087 0.01099 -2.24963 D5 2.77329 -0.00001 0.00000 0.00459 0.00465 2.77794 D6 0.06493 -0.00001 0.00000 0.00518 0.00521 0.07014 D7 1.25058 0.00007 0.00000 0.00976 0.00981 1.26038 D8 0.86026 0.00005 0.00000 0.01177 0.01183 0.87209 D9 -0.38902 0.00000 0.00000 0.00549 0.00549 -0.38353 D10 -3.09737 0.00000 0.00000 0.00609 0.00605 -3.09132 D11 -3.03877 -0.00002 0.00000 -0.00383 -0.00392 -3.04269 D12 1.75131 -0.00006 0.00000 0.00511 0.00501 1.75631 D13 0.11998 -0.00001 0.00000 -0.00312 -0.00317 0.11681 D14 -1.79651 -0.00030 0.00000 0.02651 0.02629 -1.77022 D15 1.85004 0.00000 0.00000 0.01061 0.01058 1.86062 D16 2.23588 0.00001 0.00000 0.01286 0.01281 2.24870 D17 -0.07671 0.00001 0.00000 0.00644 0.00651 -0.07020 D18 -2.78643 0.00000 0.00000 0.00781 0.00778 -2.77865 D19 -1.27230 0.00001 0.00000 0.01142 0.01143 -1.26086 D20 -0.88646 0.00002 0.00000 0.01367 0.01367 -0.87279 D21 3.08414 0.00001 0.00000 0.00726 0.00736 3.09150 D22 0.37441 0.00001 0.00000 0.00862 0.00864 0.38305 D23 0.01536 0.00004 0.00000 -0.01501 -0.01497 0.00040 D24 2.05525 -0.00001 0.00000 -0.01637 -0.01631 2.03894 D25 -2.18606 0.00002 0.00000 -0.01629 -0.01619 -2.20225 D26 -2.02204 0.00003 0.00000 -0.01595 -0.01597 -2.03801 D27 0.01785 -0.00002 0.00000 -0.01730 -0.01731 0.00054 D28 2.05973 0.00001 0.00000 -0.01722 -0.01720 2.04253 D29 2.21893 0.00002 0.00000 -0.01578 -0.01580 2.20312 D30 -2.02437 -0.00003 0.00000 -0.01713 -0.01714 -2.04151 D31 0.01751 0.00000 0.00000 -0.01705 -0.01703 0.00048 D32 1.46132 0.00002 0.00000 -0.02080 -0.02074 1.44058 D33 1.84704 -0.00001 0.00000 -0.02740 -0.02767 1.81938 D34 1.48853 0.00010 0.00000 -0.00527 -0.00531 1.48322 D35 -2.75994 -0.00004 0.00000 -0.02058 -0.02046 -2.78040 D36 -2.37422 -0.00007 0.00000 -0.02718 -0.02739 -2.40160 D37 -2.73273 0.00004 0.00000 -0.00505 -0.00503 -2.73776 D38 -0.75249 -0.00006 0.00000 -0.02090 -0.02077 -0.77326 D39 -0.36676 -0.00009 0.00000 -0.02750 -0.02770 -0.39446 D40 -0.72527 0.00002 0.00000 -0.00536 -0.00534 -0.73061 D41 0.55947 0.00000 0.00000 0.01351 0.01349 0.57296 D42 -2.98730 -0.00001 0.00000 0.01052 0.01054 -2.97677 D43 -1.18005 -0.00002 0.00000 0.01049 0.01052 -1.16953 D44 -1.27633 -0.00002 0.00000 0.00318 0.00319 -1.27314 D45 2.76401 0.00001 0.00000 0.01386 0.01379 2.77780 D46 -0.78277 0.00001 0.00000 0.01087 0.01084 -0.77193 D47 1.02449 0.00000 0.00000 0.01084 0.01082 1.03531 D48 0.92821 0.00000 0.00000 0.00353 0.00348 0.93170 D49 -1.50919 0.00003 0.00000 0.01396 0.01393 -1.49526 D50 1.22722 0.00002 0.00000 0.01097 0.01097 1.23819 D51 3.03448 0.00001 0.00000 0.01094 0.01095 3.04543 D52 2.93820 0.00001 0.00000 0.00364 0.00362 2.94182 D53 -0.58597 0.00006 0.00000 0.01223 0.01221 -0.57375 D54 2.96487 0.00002 0.00000 0.01166 0.01162 2.97649 D55 1.15881 0.00002 0.00000 0.01045 0.01040 1.16921 D56 1.27060 0.00000 0.00000 0.00274 0.00271 1.27331 D57 -2.79091 0.00005 0.00000 0.01211 0.01213 -2.77878 D58 0.75992 0.00002 0.00000 0.01154 0.01154 0.77147 D59 -1.04613 0.00001 0.00000 0.01033 0.01032 -1.03581 D60 -0.93434 -0.00001 0.00000 0.00262 0.00263 -0.93171 D61 1.48238 0.00004 0.00000 0.01205 0.01206 1.49444 D62 -1.24997 0.00000 0.00000 0.01148 0.01147 -1.23850 D63 -3.05603 0.00000 0.00000 0.01027 0.01024 -3.04578 D64 -2.94424 -0.00002 0.00000 0.00256 0.00256 -2.94168 D65 -2.14651 -0.00003 0.00000 -0.01996 -0.02000 -2.16652 D66 -1.61678 -0.00005 0.00000 -0.01887 -0.01892 -1.63569 D67 2.29233 -0.00007 0.00000 -0.00835 -0.00835 2.28398 D68 -1.35236 -0.00010 0.00000 -0.00604 -0.00612 -1.35848 D69 0.60715 0.00007 0.00000 0.00597 0.00598 0.61313 D70 1.13688 0.00005 0.00000 0.00707 0.00707 1.14395 D71 -1.23719 0.00003 0.00000 0.01759 0.01763 -1.21955 D72 1.40131 0.00000 0.00000 0.01990 0.01986 1.42117 D73 0.00369 -0.00001 0.00000 -0.00367 -0.00367 0.00002 D74 -2.89058 0.00002 0.00000 -0.00378 -0.00375 -2.89433 D75 2.89872 -0.00001 0.00000 -0.00451 -0.00453 2.89419 D76 0.00446 0.00002 0.00000 -0.00462 -0.00461 -0.00015 D77 -2.77977 -0.00003 0.00000 -0.00113 -0.00116 -2.78092 D78 -0.06434 0.00002 0.00000 -0.00041 -0.00040 -0.06474 D79 1.71610 -0.00003 0.00000 -0.00091 -0.00090 1.71520 D80 1.29895 0.00004 0.00000 0.00219 0.00223 1.30118 D81 0.61022 -0.00002 0.00000 -0.00034 -0.00034 0.60988 D82 -2.95754 0.00003 0.00000 0.00038 0.00041 -2.95713 D83 -1.17710 -0.00002 0.00000 -0.00012 -0.00008 -1.17718 D84 -1.59425 0.00005 0.00000 0.00298 0.00304 -1.59120 D85 -0.60742 0.00000 0.00000 -0.00204 -0.00203 -0.60945 D86 2.95608 0.00001 0.00000 0.00098 0.00094 2.95703 D87 1.17851 -0.00001 0.00000 -0.00117 -0.00122 1.17729 D88 1.58903 0.00003 0.00000 0.00211 0.00203 1.59106 D89 2.78327 0.00001 0.00000 -0.00214 -0.00209 2.78117 D90 0.06359 0.00002 0.00000 0.00088 0.00088 0.06447 D91 -1.71398 0.00000 0.00000 -0.00126 -0.00128 -1.71527 D92 -1.30347 0.00005 0.00000 0.00201 0.00197 -1.30150 D93 0.82583 -0.00006 0.00000 0.01495 0.01492 0.84075 D94 -1.11616 0.00002 0.00000 0.01698 0.01696 -1.09920 D95 2.93408 -0.00017 0.00000 0.01493 0.01490 2.94898 D96 0.99209 -0.00009 0.00000 0.01696 0.01694 1.00902 D97 -0.85686 0.00009 0.00000 0.01535 0.01534 -0.84151 D98 -0.41065 0.00003 0.00000 -0.00295 -0.00295 -0.41359 D99 1.08180 -0.00002 0.00000 0.01657 0.01656 1.09836 D100 -2.96718 0.00017 0.00000 0.01732 0.01731 -2.94987 D101 -2.52097 0.00011 0.00000 -0.00098 -0.00097 -2.52195 D102 -1.02852 0.00006 0.00000 0.01854 0.01853 -1.00999 D103 0.00719 -0.00001 0.00000 -0.00711 -0.00715 0.00003 D104 -0.96022 -0.00001 0.00000 -0.01182 -0.01182 -0.97204 D105 -1.78214 -0.00001 0.00000 -0.01406 -0.01401 -1.79614 D106 -1.78156 -0.00002 0.00000 -0.02337 -0.02334 -1.80490 D107 2.67847 0.00002 0.00000 -0.00805 -0.00803 2.67043 D108 1.81002 -0.00004 0.00000 -0.01324 -0.01333 1.79669 D109 0.84261 -0.00004 0.00000 -0.01795 -0.01800 0.82461 D110 0.02069 -0.00004 0.00000 -0.02019 -0.02018 0.00051 D111 0.02127 -0.00004 0.00000 -0.02950 -0.02951 -0.00824 D112 -1.80189 -0.00001 0.00000 -0.01418 -0.01421 -1.81610 D113 1.82803 0.00000 0.00000 -0.02204 -0.02210 1.80593 D114 0.86061 0.00000 0.00000 -0.02675 -0.02676 0.83385 D115 0.03870 0.00000 0.00000 -0.02899 -0.02895 0.00975 D116 0.03928 0.00000 0.00000 -0.03830 -0.03828 0.00100 D117 -1.78388 0.00003 0.00000 -0.02298 -0.02298 -1.80686 D118 -2.66312 -0.00002 0.00000 -0.00641 -0.00649 -2.66961 D119 2.65265 -0.00002 0.00000 -0.01113 -0.01115 2.64150 D120 1.83073 -0.00002 0.00000 -0.01336 -0.01334 1.81740 D121 1.83131 -0.00002 0.00000 -0.02268 -0.02267 1.80865 D122 0.00815 0.00001 0.00000 -0.00735 -0.00736 0.00079 Item Value Threshold Converged? Maximum Force 0.001476 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.065059 0.001800 NO RMS Displacement 0.011689 0.001200 NO Predicted change in Energy=-1.357086D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.979405 -0.490143 2.721944 2 6 0 2.112068 1.725854 3.280076 3 8 0 1.636499 0.808297 2.342307 4 8 0 1.854978 2.887214 3.218993 5 8 0 1.595295 -1.448130 2.127205 6 6 0 4.730481 1.510159 2.011638 7 6 0 4.640288 0.000847 1.632448 8 1 0 3.877684 2.063134 1.649608 9 1 0 5.599397 1.937138 1.522356 10 1 0 3.741672 -0.217090 1.076415 11 1 0 5.469641 -0.239735 0.975918 12 6 0 5.587159 -0.537410 3.880207 13 1 0 5.961125 -1.275254 4.563861 14 6 0 5.668280 0.815831 4.220195 15 1 0 6.103353 1.097374 5.159923 16 6 0 4.782018 -0.912948 2.837315 17 1 0 4.572142 -1.952311 2.666946 18 6 0 4.940391 1.726147 3.500288 19 1 0 4.853474 2.739338 3.845636 20 6 0 2.864780 -0.367686 3.903579 21 1 0 2.984659 -1.195035 4.560591 22 6 0 2.944313 0.961702 4.238288 23 1 0 3.138287 1.361697 5.204226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289051 0.000000 3 O 1.395583 1.395524 0.000000 4 O 3.416004 1.191043 2.266762 0.000000 5 O 1.191215 3.416187 2.267030 4.478241 0.000000 6 C 3.474789 2.917455 3.189776 3.409179 4.312101 7 C 2.916911 3.475949 3.190395 4.313490 3.408269 8 H 3.357468 2.426847 2.660331 2.689502 4.215018 9 H 4.520514 3.910970 4.201328 4.219229 5.278135 10 H 2.426501 3.359578 2.661889 4.217459 2.688225 11 H 3.910634 4.521723 4.202185 5.279677 4.218558 12 C 3.789419 4.190320 4.447896 5.108271 4.453920 13 H 4.456810 5.046781 5.289506 5.999604 5.002764 14 C 4.190241 3.789276 4.447671 4.453572 5.108359 15 H 5.046870 4.456363 5.289169 5.001942 5.999962 16 C 2.836673 3.779940 3.619669 4.811909 3.308456 17 H 2.977121 4.467303 4.042814 5.577521 3.067106 18 C 3.779577 2.836884 3.619264 3.308621 4.811555 19 H 4.466822 2.976964 4.042010 3.066842 5.577062 20 C 1.481603 2.310464 2.308502 3.476023 2.436074 21 H 2.210890 3.306468 3.278972 4.443065 2.813496 22 C 2.310454 1.481462 2.308387 2.435818 3.476177 23 H 3.306666 2.210902 3.279054 2.813402 4.443423 6 7 8 9 10 6 C 0.000000 7 C 1.558827 0.000000 8 H 1.078939 2.198838 0.000000 9 H 1.084769 2.163615 1.731001 0.000000 10 H 2.199039 1.078971 2.355095 2.879358 0.000000 11 H 2.163609 1.084775 2.879477 2.248156 1.731037 12 C 2.901376 2.497740 3.828930 3.418040 3.371895 13 H 3.973267 3.459224 4.896778 4.438588 4.267079 14 C 2.497855 2.901276 3.371931 2.922397 3.829111 15 H 3.459316 3.973162 4.267155 3.767104 4.896978 16 C 2.560438 1.518820 3.329494 3.243488 2.160395 17 H 3.527492 2.211257 4.200125 4.182482 2.496090 18 C 1.518812 2.560381 2.160538 2.095476 3.329904 19 H 2.211235 3.527462 2.496389 2.568571 4.200614 20 C 3.253703 2.906249 3.466302 4.296576 2.963861 21 H 4.106474 3.570052 4.459483 5.087066 3.697152 22 C 2.906746 3.254224 2.964051 3.921382 3.467387 23 H 3.570677 4.106765 3.697841 4.465911 4.460433 11 12 13 14 15 11 H 0.000000 12 C 2.921869 0.000000 13 H 3.766589 1.073148 0.000000 14 C 3.417457 1.397653 2.139275 0.000000 15 H 4.437945 2.139310 2.450485 1.073147 0.000000 16 C 2.095434 1.370001 2.121914 2.384636 3.343924 17 H 2.568657 2.122311 2.446623 3.358081 4.226123 18 C 3.243030 2.384605 3.343874 1.369951 2.121845 19 H 4.182084 3.358060 4.226073 2.122283 2.446548 20 C 3.920825 2.727764 3.293479 3.059504 3.770033 21 H 4.465156 2.769188 2.977549 3.370649 3.916706 22 C 4.296951 3.059444 3.769765 2.727930 3.293532 23 H 5.087080 3.369957 3.915609 2.768962 2.977154 16 17 18 19 20 16 C 0.000000 17 H 1.073941 0.000000 18 C 2.725699 3.789607 0.000000 19 H 3.789592 4.845620 1.073954 0.000000 20 C 2.260537 2.637306 2.975726 3.689425 0.000000 21 H 2.505944 2.584466 3.671845 4.413947 1.063270 22 C 2.975600 3.689230 2.261272 2.638003 1.373182 23 H 3.671257 4.413205 2.506753 2.585638 2.181113 21 22 23 21 H 0.000000 22 C 2.181060 0.000000 23 H 2.640975 1.063324 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437894 1.144671 -0.204957 2 6 0 -1.438564 -1.144379 -0.204957 3 8 0 -1.968029 0.000264 0.392491 4 8 0 -1.817917 -2.238772 0.072497 5 8 0 -1.816725 2.239470 0.072345 6 6 0 0.941704 -0.778737 1.441911 7 6 0 0.942478 0.780090 1.441032 8 1 0 -0.010609 -1.176089 1.757063 9 1 0 1.670030 -1.123361 2.168203 10 1 0 -0.009249 1.179005 1.756090 11 1 0 1.671546 1.124795 2.166550 12 6 0 2.298050 0.697833 -0.655242 13 1 0 2.852542 1.223600 -1.408738 14 6 0 2.297606 -0.699820 -0.654415 15 1 0 2.851757 -1.226885 -1.407252 16 6 0 1.373234 1.362603 0.106138 17 1 0 1.243844 2.422537 -0.008521 18 6 0 1.372525 -1.363096 0.107854 19 1 0 1.242386 -2.423081 -0.005597 20 6 0 -0.385877 0.686389 -1.142178 21 1 0 -0.076044 1.320098 -1.937765 22 6 0 -0.386350 -0.686793 -1.142076 23 1 0 -0.076314 -1.320877 -1.937358 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022709 0.9006200 0.6864220 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 824.2380480999 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) = -605.603591058 A.U. after 13 cycles Convg = 0.3179D-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 -0.000031909 -0.000035258 -0.000000084 2 6 0.000073305 -0.000188156 0.000011790 3 8 0.000068009 -0.000097070 0.000010270 4 8 -0.000046855 0.000232852 -0.000002671 5 8 0.000048257 0.000096010 0.000046558 6 6 -0.000018030 -0.000046797 0.000005744 7 6 -0.000006613 -0.000008846 0.000004737 8 1 -0.000019557 0.000054330 0.000019908 9 1 -0.000003679 0.000001970 -0.000004689 10 1 -0.000004674 -0.000017332 -0.000010927 11 1 -0.000010165 0.000001411 -0.000007638 12 6 0.000006138 0.000006700 0.000030579 13 1 -0.000009071 -0.000001144 0.000007034 14 6 0.000030872 -0.000033244 -0.000001043 15 1 -0.000006789 -0.000006272 0.000006432 16 6 0.000040997 0.000038096 -0.000017218 17 1 -0.000004304 -0.000024993 -0.000012634 18 6 -0.000018805 0.000022592 -0.000029311 19 1 -0.000002323 0.000018394 0.000002717 20 6 -0.000071619 0.000120838 -0.000030143 21 1 0.000001757 -0.000026258 0.000017382 22 6 -0.000003968 -0.000108350 -0.000029548 23 1 -0.000010973 0.000000529 -0.000017245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232852 RMS 0.000050913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000207015 RMS 0.000020751 Search for a saddle point. Step number 56 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 26 27 28 29 30 32 33 34 35 36 37 38 39 41 42 44 46 48 49 50 51 52 53 54 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04453 0.00040 0.00208 0.00412 0.00558 Eigenvalues --- 0.00876 0.01044 0.01152 0.01240 0.01528 Eigenvalues --- 0.01633 0.01719 0.01891 0.02049 0.02243 Eigenvalues --- 0.02570 0.02981 0.03201 0.03237 0.03323 Eigenvalues --- 0.03742 0.04075 0.04277 0.04455 0.04595 Eigenvalues --- 0.05937 0.06291 0.06474 0.07194 0.07425 Eigenvalues --- 0.07948 0.08984 0.09414 0.11547 0.13514 Eigenvalues --- 0.14014 0.14242 0.15060 0.17515 0.18970 Eigenvalues --- 0.19921 0.20931 0.21837 0.23597 0.25072 Eigenvalues --- 0.28423 0.29889 0.30255 0.31063 0.31546 Eigenvalues --- 0.31924 0.33104 0.39957 0.40194 0.40238 Eigenvalues --- 0.40496 0.40883 0.43002 0.47230 0.51297 Eigenvalues --- 0.57480 0.72163 0.92962 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R24 R29 1 -0.44832 -0.37380 -0.28990 -0.26927 -0.24167 R28 D107 D22 D77 D89 1 -0.17532 -0.13030 0.12591 0.12395 -0.11304 RFO step: Lambda0=1.322471552D-08 Lambda=-4.32120694D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00082951 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63727 -0.00008 0.00000 -0.00015 -0.00015 2.63712 R2 2.25107 -0.00012 0.00000 -0.00011 -0.00011 2.25096 R3 2.79982 -0.00007 0.00000 -0.00036 -0.00036 2.79947 R4 2.63716 0.00000 0.00000 -0.00001 -0.00001 2.63715 R5 2.25075 0.00021 0.00000 0.00029 0.00029 2.25104 R6 4.58608 -0.00003 0.00000 -0.00129 -0.00129 4.58479 R7 2.79956 -0.00003 0.00000 -0.00017 -0.00017 2.79939 R8 5.08242 0.00002 0.00000 -0.00388 -0.00388 5.07854 R9 2.94576 0.00002 0.00000 -0.00011 -0.00011 2.94565 R10 2.03890 0.00002 0.00000 0.00011 0.00011 2.03901 R11 2.04992 0.00000 0.00000 0.00001 0.00001 2.04993 R12 2.87014 0.00000 0.00000 0.00007 0.00007 2.87021 R13 2.03896 0.00001 0.00000 0.00000 0.00000 2.03896 R14 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R15 2.87015 0.00000 0.00000 -0.00006 -0.00006 2.87009 R16 5.60125 0.00000 0.00000 -0.00009 -0.00009 5.60115 R17 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R18 2.64118 -0.00003 0.00000 -0.00004 -0.00004 2.64114 R19 2.58893 0.00001 0.00000 0.00006 0.00006 2.58898 R20 2.02795 0.00000 0.00000 0.00000 0.00000 2.02796 R21 2.58883 0.00003 0.00000 0.00014 0.00014 2.58897 R22 2.02946 0.00001 0.00000 0.00008 0.00008 2.02954 R23 4.27180 0.00001 0.00000 0.00000 -0.00001 4.27179 R24 4.73555 0.00001 0.00000 0.00120 0.00120 4.73675 R25 4.98379 0.00002 0.00000 0.00010 0.00010 4.98389 R26 2.02948 0.00001 0.00000 0.00003 0.00003 2.02951 R27 4.27318 0.00000 0.00000 -0.00080 -0.00080 4.27239 R28 4.73708 0.00000 0.00000 -0.00064 -0.00064 4.73644 R29 4.98510 0.00001 0.00000 -0.00044 -0.00044 4.98467 R30 2.00929 0.00003 0.00000 0.00014 0.00014 2.00943 R31 2.59494 -0.00007 0.00000 -0.00012 -0.00012 2.59481 R32 2.00939 -0.00001 0.00000 -0.00006 -0.00006 2.00934 A1 2.13316 -0.00001 0.00000 -0.00001 -0.00001 2.13315 A2 1.86177 0.00001 0.00000 -0.00009 -0.00009 1.86168 A3 2.28809 0.00000 0.00000 0.00009 0.00009 2.28818 A4 2.13305 0.00001 0.00000 0.00010 0.00010 2.13315 A5 1.45840 0.00000 0.00000 0.00130 0.00130 1.45970 A6 1.86182 -0.00003 0.00000 -0.00010 -0.00010 1.86172 A7 2.28814 0.00002 0.00000 0.00000 0.00000 2.28814 A8 1.92325 0.00000 0.00000 0.00005 0.00005 1.92330 A9 1.94860 0.00001 0.00000 0.00045 0.00045 1.94905 A10 1.89414 0.00000 0.00000 0.00004 0.00004 1.89418 A11 1.96504 -0.00001 0.00000 -0.00002 -0.00002 1.96503 A12 1.85464 -0.00001 0.00000 -0.00015 -0.00015 1.85449 A13 1.94468 0.00000 0.00000 -0.00034 -0.00034 1.94434 A14 1.84981 0.00001 0.00000 -0.00001 -0.00001 1.84980 A15 1.94885 0.00001 0.00000 0.00013 0.00013 1.94898 A16 1.89412 0.00000 0.00000 -0.00001 -0.00001 1.89411 A17 1.96510 -0.00001 0.00000 -0.00002 -0.00002 1.96508 A18 1.85465 -0.00001 0.00000 -0.00016 -0.00016 1.85449 A19 1.94443 0.00000 0.00000 0.00004 0.00004 1.94448 A20 1.84974 0.00001 0.00000 0.00000 0.00000 1.84974 A21 1.85291 -0.00001 0.00000 -0.00051 -0.00051 1.85240 A22 2.15998 0.00002 0.00000 0.00057 0.00057 2.16055 A23 0.88590 0.00004 0.00000 0.00030 0.00030 0.88620 A24 1.33399 -0.00001 0.00000 -0.00036 -0.00036 1.33362 A25 2.08347 0.00000 0.00000 0.00009 0.00009 2.08356 A26 2.09587 0.00000 0.00000 -0.00003 -0.00003 2.09584 A27 2.07680 -0.00001 0.00000 -0.00008 -0.00008 2.07673 A28 2.08353 0.00000 0.00000 -0.00002 -0.00002 2.08351 A29 2.07682 0.00000 0.00000 -0.00003 -0.00003 2.07679 A30 2.09583 0.00000 0.00000 0.00001 0.00001 2.09585 A31 2.08725 0.00002 0.00000 0.00030 0.00030 2.08755 A32 2.02438 -0.00001 0.00000 -0.00020 -0.00020 2.02418 A33 1.72128 -0.00001 0.00000 0.00004 0.00004 1.72132 A34 2.14876 0.00000 0.00000 0.00006 0.00006 2.14882 A35 2.09544 -0.00001 0.00000 0.00002 0.00002 2.09546 A36 1.64412 0.00000 0.00000 -0.00034 -0.00034 1.64378 A37 1.49963 -0.00001 0.00000 -0.00079 -0.00079 1.49883 A38 1.43032 0.00000 0.00000 0.00049 0.00049 1.43081 A39 2.08748 0.00001 0.00000 -0.00007 -0.00007 2.08741 A40 2.02435 0.00000 0.00000 -0.00001 -0.00001 2.02434 A41 1.72117 0.00000 0.00000 -0.00007 -0.00007 1.72110 A42 2.14863 -0.00001 0.00000 -0.00016 -0.00016 2.14846 A43 2.09545 -0.00001 0.00000 -0.00005 -0.00005 2.09540 A44 1.64373 0.00000 0.00000 0.00021 0.00021 1.64394 A45 1.49889 -0.00001 0.00000 0.00072 0.00072 1.49962 A46 1.43074 0.00000 0.00000 -0.00032 -0.00032 1.43042 A47 1.68173 -0.00001 0.00000 -0.00083 -0.00083 1.68089 A48 1.53403 -0.00002 0.00000 -0.00120 -0.00120 1.53283 A49 2.08964 -0.00001 0.00000 0.00007 0.00007 2.08971 A50 1.88496 0.00001 0.00000 0.00013 0.00013 1.88509 A51 1.87482 0.00001 0.00000 -0.00024 -0.00024 1.87458 A52 1.31731 0.00000 0.00000 0.00099 0.00099 1.31830 A53 2.28960 0.00001 0.00000 -0.00022 -0.00022 2.28938 A54 2.20950 0.00000 0.00000 -0.00004 -0.00004 2.20946 A55 1.68144 -0.00001 0.00000 0.00008 0.00008 1.68152 A56 1.53350 -0.00001 0.00000 0.00050 0.00050 1.53400 A57 1.88511 0.00000 0.00000 -0.00004 -0.00004 1.88507 A58 2.08979 0.00000 0.00000 -0.00018 -0.00018 2.08961 A59 0.81121 0.00000 0.00000 -0.00004 -0.00004 0.81117 A60 0.91689 0.00000 0.00000 -0.00014 -0.00014 0.91675 A61 1.73666 0.00001 0.00000 0.00129 0.00129 1.73795 A62 2.20948 0.00000 0.00000 -0.00085 -0.00085 2.20863 A63 1.87429 0.00000 0.00000 0.00029 0.00028 1.87457 A64 2.28896 0.00001 0.00000 0.00031 0.00031 2.28927 A65 1.31781 0.00000 0.00000 -0.00040 -0.00040 1.31741 A66 2.20951 -0.00001 0.00000 0.00001 0.00001 2.20953 D1 3.04250 0.00000 0.00000 -0.00011 -0.00011 3.04239 D2 -0.11679 -0.00001 0.00000 -0.00050 -0.00050 -0.11729 D3 -1.86134 0.00000 0.00000 0.00103 0.00103 -1.86030 D4 -2.24963 0.00000 0.00000 0.00118 0.00118 -2.24845 D5 2.77794 0.00001 0.00000 0.00077 0.00077 2.77871 D6 0.07014 0.00000 0.00000 0.00047 0.00047 0.07062 D7 1.26038 -0.00001 0.00000 0.00059 0.00059 1.26098 D8 0.87209 -0.00001 0.00000 0.00074 0.00074 0.87283 D9 -0.38353 0.00000 0.00000 0.00033 0.00033 -0.38319 D10 -3.09132 -0.00001 0.00000 0.00003 0.00003 -3.09129 D11 -3.04269 0.00000 0.00000 0.00039 0.00039 -3.04230 D12 1.75631 0.00003 0.00000 0.00125 0.00125 1.75756 D13 0.11681 0.00001 0.00000 0.00034 0.00034 0.11716 D14 -1.77022 0.00004 0.00000 0.00240 0.00240 -1.76783 D15 1.86062 0.00000 0.00000 0.00030 0.00030 1.86092 D16 2.24870 0.00000 0.00000 0.00050 0.00050 2.24920 D17 -0.07020 -0.00001 0.00000 -0.00003 -0.00003 -0.07023 D18 -2.77865 -0.00001 0.00000 0.00039 0.00039 -2.77826 D19 -1.26086 0.00000 0.00000 0.00025 0.00025 -1.26062 D20 -0.87279 0.00000 0.00000 0.00045 0.00045 -0.87234 D21 3.09150 0.00000 0.00000 -0.00008 -0.00008 3.09141 D22 0.38305 0.00000 0.00000 0.00033 0.00033 0.38338 D23 0.00040 -0.00001 0.00000 -0.00081 -0.00081 -0.00042 D24 2.03894 -0.00001 0.00000 -0.00093 -0.00093 2.03801 D25 -2.20225 0.00000 0.00000 -0.00096 -0.00096 -2.20321 D26 -2.03801 0.00000 0.00000 -0.00091 -0.00091 -2.03892 D27 0.00054 0.00000 0.00000 -0.00104 -0.00104 -0.00050 D28 2.04253 0.00000 0.00000 -0.00106 -0.00106 2.04147 D29 2.20312 0.00000 0.00000 -0.00092 -0.00092 2.20221 D30 -2.04151 0.00000 0.00000 -0.00104 -0.00104 -2.04255 D31 0.00048 0.00000 0.00000 -0.00106 -0.00106 -0.00059 D32 1.44058 -0.00001 0.00000 -0.00153 -0.00153 1.43905 D33 1.81938 0.00002 0.00000 -0.00195 -0.00195 1.81743 D34 1.48322 -0.00001 0.00000 -0.00034 -0.00034 1.48288 D35 -2.78040 -0.00001 0.00000 -0.00133 -0.00133 -2.78173 D36 -2.40160 0.00002 0.00000 -0.00175 -0.00175 -2.40335 D37 -2.73776 -0.00001 0.00000 -0.00014 -0.00014 -2.73789 D38 -0.77326 -0.00001 0.00000 -0.00160 -0.00160 -0.77486 D39 -0.39446 0.00002 0.00000 -0.00201 -0.00201 -0.39648 D40 -0.73061 -0.00001 0.00000 -0.00040 -0.00040 -0.73102 D41 0.57296 0.00000 0.00000 0.00075 0.00075 0.57371 D42 -2.97677 0.00000 0.00000 0.00042 0.00042 -2.97634 D43 -1.16953 0.00000 0.00000 0.00056 0.00057 -1.16897 D44 -1.27314 0.00000 0.00000 -0.00010 -0.00010 -1.27324 D45 2.77780 0.00001 0.00000 0.00107 0.00107 2.77887 D46 -0.77193 0.00001 0.00000 0.00074 0.00074 -0.77119 D47 1.03531 0.00001 0.00000 0.00088 0.00088 1.03619 D48 0.93170 0.00001 0.00000 0.00022 0.00022 0.93191 D49 -1.49526 0.00000 0.00000 0.00072 0.00072 -1.49455 D50 1.23819 0.00000 0.00000 0.00039 0.00039 1.23858 D51 3.04543 0.00000 0.00000 0.00053 0.00053 3.04596 D52 2.94182 0.00000 0.00000 -0.00013 -0.00013 2.94169 D53 -0.57375 0.00000 0.00000 0.00085 0.00085 -0.57290 D54 2.97649 0.00000 0.00000 0.00055 0.00055 2.97704 D55 1.16921 0.00000 0.00000 0.00055 0.00055 1.16976 D56 1.27331 0.00001 0.00000 0.00002 0.00002 1.27333 D57 -2.77878 0.00000 0.00000 0.00066 0.00066 -2.77812 D58 0.77147 -0.00001 0.00000 0.00036 0.00036 0.77183 D59 -1.03581 -0.00001 0.00000 0.00035 0.00035 -1.03546 D60 -0.93171 0.00000 0.00000 -0.00018 -0.00018 -0.93189 D61 1.49444 0.00000 0.00000 0.00083 0.00083 1.49527 D62 -1.23850 0.00000 0.00000 0.00053 0.00053 -1.23797 D63 -3.04578 0.00000 0.00000 0.00052 0.00052 -3.04526 D64 -2.94168 0.00001 0.00000 -0.00001 -0.00001 -2.94169 D65 -2.16652 0.00001 0.00000 -0.00139 -0.00139 -2.16791 D66 -1.63569 0.00001 0.00000 -0.00127 -0.00127 -1.63697 D67 2.28398 0.00002 0.00000 -0.00058 -0.00058 2.28341 D68 -1.35848 0.00002 0.00000 0.00039 0.00039 -1.35809 D69 0.61313 0.00000 0.00000 0.00059 0.00059 0.61371 D70 1.14395 0.00001 0.00000 0.00071 0.00071 1.14466 D71 -1.21955 0.00001 0.00000 0.00140 0.00140 -1.21815 D72 1.42117 0.00001 0.00000 0.00237 0.00237 1.42354 D73 0.00002 0.00000 0.00000 -0.00012 -0.00012 -0.00011 D74 -2.89433 0.00001 0.00000 0.00002 0.00002 -2.89430 D75 2.89419 0.00000 0.00000 -0.00022 -0.00022 2.89397 D76 -0.00015 0.00000 0.00000 -0.00008 -0.00008 -0.00023 D77 -2.78092 -0.00001 0.00000 -0.00035 -0.00035 -2.78127 D78 -0.06474 0.00000 0.00000 -0.00009 -0.00009 -0.06483 D79 1.71520 0.00000 0.00000 -0.00025 -0.00025 1.71495 D80 1.30118 0.00000 0.00000 0.00000 0.00000 1.30118 D81 0.60988 0.00000 0.00000 -0.00026 -0.00026 0.60962 D82 -2.95713 0.00000 0.00000 0.00000 0.00000 -2.95713 D83 -1.17718 0.00000 0.00000 -0.00016 -0.00016 -1.17734 D84 -1.59120 0.00000 0.00000 0.00009 0.00009 -1.59111 D85 -0.60945 0.00000 0.00000 -0.00012 -0.00012 -0.60957 D86 2.95703 0.00000 0.00000 0.00021 0.00021 2.95724 D87 1.17729 0.00000 0.00000 -0.00009 -0.00009 1.17720 D88 1.59106 -0.00001 0.00000 0.00014 0.00014 1.59120 D89 2.78117 0.00001 0.00000 0.00004 0.00004 2.78121 D90 0.06447 0.00000 0.00000 0.00036 0.00036 0.06483 D91 -1.71527 0.00000 0.00000 0.00006 0.00006 -1.71521 D92 -1.30150 0.00000 0.00000 0.00029 0.00029 -1.30121 D93 0.84075 0.00000 0.00000 0.00094 0.00094 0.84169 D94 -1.09920 -0.00001 0.00000 0.00118 0.00118 -1.09802 D95 2.94898 0.00002 0.00000 0.00118 0.00118 2.95016 D96 1.00902 0.00001 0.00000 0.00142 0.00142 1.01044 D97 -0.84151 0.00001 0.00000 0.00116 0.00116 -0.84035 D98 -0.41359 -0.00001 0.00000 -0.00034 -0.00034 -0.41393 D99 1.09836 0.00001 0.00000 0.00122 0.00122 1.09958 D100 -2.94987 0.00000 0.00000 0.00120 0.00120 -2.94867 D101 -2.52195 -0.00001 0.00000 -0.00030 -0.00030 -2.52224 D102 -1.00999 0.00000 0.00000 0.00126 0.00126 -1.00873 D103 0.00003 0.00000 0.00000 -0.00027 -0.00027 -0.00023 D104 -0.97204 0.00001 0.00000 -0.00017 -0.00017 -0.97221 D105 -1.79614 0.00001 0.00000 -0.00046 -0.00046 -1.79660 D106 -1.80490 0.00001 0.00000 -0.00112 -0.00112 -1.80602 D107 2.67043 0.00001 0.00000 -0.00078 -0.00078 2.66965 D108 1.79669 0.00000 0.00000 -0.00125 -0.00125 1.79543 D109 0.82461 0.00001 0.00000 -0.00115 -0.00115 0.82346 D110 0.00051 0.00000 0.00000 -0.00145 -0.00145 -0.00094 D111 -0.00824 0.00000 0.00000 -0.00211 -0.00211 -0.01035 D112 -1.81610 0.00000 0.00000 -0.00177 -0.00177 -1.81787 D113 1.80593 -0.00001 0.00000 -0.00199 -0.00199 1.80394 D114 0.83385 0.00001 0.00000 -0.00189 -0.00189 0.83196 D115 0.00975 0.00000 0.00000 -0.00218 -0.00218 0.00757 D116 0.00100 0.00000 0.00000 -0.00284 -0.00284 -0.00185 D117 -1.80686 0.00000 0.00000 -0.00251 -0.00251 -1.80937 D118 -2.66961 -0.00001 0.00000 -0.00063 -0.00063 -2.67024 D119 2.64150 0.00001 0.00000 -0.00053 -0.00053 2.64097 D120 1.81740 0.00000 0.00000 -0.00082 -0.00082 1.81657 D121 1.80865 0.00000 0.00000 -0.00149 -0.00149 1.80716 D122 0.00079 0.00000 0.00000 -0.00115 -0.00115 -0.00036 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.004422 0.001800 NO RMS Displacement 0.000830 0.001200 YES Predicted change in Energy=-2.094452D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.979894 -0.491229 2.722756 2 6 0 2.112577 1.725268 3.278779 3 8 0 1.637480 0.806823 2.341647 4 8 0 1.855412 2.886714 3.216653 5 8 0 1.595924 -1.449683 2.128801 6 6 0 4.730716 1.510688 2.011986 7 6 0 4.639453 0.001596 1.632406 8 1 0 3.878518 2.064829 1.650152 9 1 0 5.600073 1.937160 1.523032 10 1 0 3.740397 -0.215813 1.076881 11 1 0 5.468181 -0.239200 0.975167 12 6 0 5.586952 -0.537667 3.879897 13 1 0 5.960762 -1.275896 4.563221 14 6 0 5.668249 0.815407 4.220409 15 1 0 6.103221 1.096502 5.160319 16 6 0 4.781663 -0.912607 2.836865 17 1 0 4.571583 -1.951896 2.666015 18 6 0 4.940440 1.726121 3.500780 19 1 0 4.853819 2.739250 3.846440 20 6 0 2.864976 -0.367624 3.904254 21 1 0 2.985130 -1.194475 4.561960 22 6 0 2.944400 0.961970 4.237900 23 1 0 3.137570 1.362752 5.203641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289022 0.000000 3 O 1.395504 1.395519 0.000000 4 O 3.416128 1.191197 2.266953 0.000000 5 O 1.191154 3.416093 2.266903 4.478291 0.000000 6 C 3.475614 2.916413 3.189391 3.407645 4.313278 7 C 2.916332 3.473714 3.187986 4.310989 3.408180 8 H 3.359864 2.426165 2.661390 2.687448 4.217954 9 H 4.521295 3.910265 4.201182 4.218114 5.279287 10 H 2.425723 3.356479 2.658511 4.213961 2.688446 11 H 3.909697 4.519495 4.199488 5.277091 4.217881 12 C 3.788403 4.189690 4.446594 5.107903 4.452686 13 H 4.455370 5.046315 5.288088 5.999538 5.000841 14 C 4.189776 3.789105 4.447124 4.453713 5.107767 15 H 5.046230 4.456544 5.288825 5.002657 5.999074 16 C 2.835576 3.778583 3.617674 4.810615 3.307376 17 H 2.975504 4.465840 4.040385 5.576104 3.065186 18 C 3.779788 2.836564 3.619149 3.308338 4.811844 19 H 4.467449 2.977383 4.042711 3.067380 5.577752 20 C 1.481414 2.310307 2.308206 3.476021 2.435894 21 H 2.210820 3.306478 3.278894 4.443221 2.813411 22 C 2.310351 1.481373 2.308222 2.435873 3.476026 23 H 3.306395 2.210684 3.278771 2.813274 4.443096 6 7 8 9 10 6 C 0.000000 7 C 1.558771 0.000000 8 H 1.078998 2.199151 0.000000 9 H 1.084774 2.163599 1.730956 0.000000 10 H 2.199081 1.078970 2.355641 2.879711 0.000000 11 H 2.163551 1.084775 2.879441 2.248131 1.730932 12 C 2.901377 2.497954 3.829294 3.417565 3.371981 13 H 3.973268 3.459410 4.897157 4.438082 4.267126 14 C 2.497902 2.901459 3.372003 2.922125 3.829072 15 H 3.459382 3.973362 4.267111 3.766925 4.896895 16 C 2.560348 1.518787 3.330027 3.243012 2.160394 17 H 3.527403 2.211128 4.200762 4.181980 2.496038 18 C 1.518849 2.560352 2.160376 2.095504 3.329639 19 H 2.211276 3.527413 2.495944 2.568748 4.200305 20 C 3.254186 2.906267 3.467718 4.296860 2.963689 21 H 4.106988 3.570666 4.460922 5.087253 3.697836 22 C 2.906322 3.253325 2.964003 3.920982 3.465953 23 H 3.570247 4.106351 3.697188 4.465506 4.459307 11 12 13 14 15 11 H 0.000000 12 C 2.922438 0.000000 13 H 3.767162 1.073148 0.000000 14 C 3.418160 1.397630 2.139307 0.000000 15 H 4.438792 2.139281 2.450528 1.073148 0.000000 16 C 2.095401 1.370031 2.121923 2.384588 3.343871 17 H 2.568304 2.122387 2.446668 3.358092 4.226133 18 C 3.243412 2.384627 3.343941 1.370026 2.121922 19 H 4.182441 3.358093 4.226167 2.122338 2.446611 20 C 3.920807 2.727391 3.292884 3.059061 3.769297 21 H 4.465779 2.768770 2.976746 3.369779 3.915240 22 C 4.296243 3.059438 3.769922 2.727844 3.293495 23 H 5.087041 3.370959 3.917015 2.769596 2.977894 16 17 18 19 20 16 C 0.000000 17 H 1.073986 0.000000 18 C 2.725597 3.789552 0.000000 19 H 3.789526 4.845608 1.073971 0.000000 20 C 2.260534 2.637360 2.975586 3.689377 0.000000 21 H 2.506578 2.585561 3.671407 4.413407 1.063342 22 C 2.975310 3.689060 2.260851 2.637772 1.373116 23 H 3.671774 4.413936 2.506414 2.585005 2.181035 21 22 23 21 H 0.000000 22 C 2.181039 0.000000 23 H 2.640910 1.063295 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.438298 1.144170 -0.205002 2 6 0 -1.437365 -1.144852 -0.205226 3 8 0 -1.967259 -0.000606 0.392593 4 8 0 -1.816069 -2.239683 0.072045 5 8 0 -1.817808 2.238608 0.072537 6 6 0 0.942219 -0.780308 1.441029 7 6 0 0.940506 0.778462 1.441979 8 1 0 -0.009296 -1.180020 1.755810 9 1 0 1.671265 -1.124662 2.166732 10 1 0 -0.012016 1.175619 1.756851 11 1 0 1.668450 1.123466 2.168481 12 6 0 2.297151 0.700542 -0.654021 13 1 0 2.851136 1.228027 -1.406688 14 6 0 2.298194 -0.697087 -0.655139 15 1 0 2.852897 -1.222500 -1.408725 16 6 0 1.371411 1.363190 0.108140 17 1 0 1.240833 2.423186 -0.005009 18 6 0 1.373653 -1.362406 0.106139 19 1 0 1.244799 -2.422418 -0.008681 20 6 0 -0.386162 0.686702 -1.142188 21 1 0 -0.076418 1.320833 -1.937571 22 6 0 -0.385748 -0.686414 -1.142457 23 1 0 -0.075937 -1.320077 -1.938123 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022507 0.9009349 0.6866151 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 824.2962493206 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) = -605.603591222 A.U. after 10 cycles Convg = 0.5175D-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 0.000010895 0.000017269 -0.000003586 2 6 -0.000028518 0.000053908 -0.000010013 3 8 -0.000010873 0.000015623 -0.000022085 4 8 0.000011232 -0.000052253 -0.000009293 5 8 -0.000013182 -0.000019310 -0.000007223 6 6 -0.000017981 0.000036532 0.000023198 7 6 0.000006242 -0.000002383 -0.000020603 8 1 0.000004849 -0.000005392 0.000002896 9 1 0.000003826 -0.000005834 0.000000583 10 1 -0.000001963 -0.000002268 -0.000001705 11 1 0.000000732 0.000004747 -0.000002126 12 6 0.000009348 0.000045580 0.000006934 13 1 -0.000000682 0.000002066 0.000001031 14 6 0.000010544 -0.000031277 -0.000005098 15 1 0.000000524 -0.000000787 0.000000303 16 6 -0.000009070 -0.000031584 0.000009522 17 1 0.000002009 0.000001565 0.000007072 18 6 0.000002761 -0.000015537 -0.000015203 19 1 -0.000006079 0.000004469 -0.000001580 20 6 0.000002205 -0.000037409 0.000024503 21 1 -0.000006454 0.000017363 -0.000017716 22 6 0.000016832 0.000004194 0.000027130 23 1 0.000012805 0.000000719 0.000013057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053908 RMS 0.000017275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042270 RMS 0.000006242 Search for a saddle point. Step number 57 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 26 27 28 29 30 32 33 34 35 36 37 38 39 41 42 44 46 48 49 50 51 52 53 54 55 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04438 0.00016 0.00204 0.00399 0.00537 Eigenvalues --- 0.00856 0.01039 0.01159 0.01248 0.01528 Eigenvalues --- 0.01620 0.01709 0.01893 0.02054 0.02246 Eigenvalues --- 0.02565 0.02987 0.03191 0.03233 0.03321 Eigenvalues --- 0.03745 0.04076 0.04266 0.04451 0.04590 Eigenvalues --- 0.05941 0.06291 0.06473 0.07192 0.07441 Eigenvalues --- 0.07956 0.08994 0.09416 0.11574 0.13525 Eigenvalues --- 0.14012 0.14241 0.15062 0.17540 0.18980 Eigenvalues --- 0.19959 0.20949 0.21872 0.23652 0.25083 Eigenvalues --- 0.28501 0.29907 0.30281 0.31079 0.31548 Eigenvalues --- 0.31955 0.33113 0.39957 0.40195 0.40238 Eigenvalues --- 0.40496 0.40884 0.43018 0.47239 0.51306 Eigenvalues --- 0.57481 0.72346 0.93395 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R24 R29 1 -0.44861 -0.37336 -0.28881 -0.27091 -0.24350 R28 D107 D22 D77 D89 1 -0.17656 -0.12783 0.12674 0.12407 -0.11210 RFO step: Lambda0=2.181605140D-10 Lambda=-5.90113229D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015907 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63712 0.00002 0.00000 0.00002 0.00002 2.63714 R2 2.25096 0.00002 0.00000 0.00003 0.00003 2.25099 R3 2.79947 0.00002 0.00000 0.00008 0.00008 2.79954 R4 2.63715 0.00001 0.00000 0.00002 0.00002 2.63717 R5 2.25104 -0.00004 0.00000 -0.00008 -0.00008 2.25095 R6 4.58479 0.00000 0.00000 -0.00062 -0.00062 4.58417 R7 2.79939 0.00003 0.00000 0.00021 0.00021 2.79960 R8 5.07854 -0.00001 0.00000 -0.00158 -0.00158 5.07696 R9 2.94565 0.00001 0.00000 0.00018 0.00018 2.94583 R10 2.03901 -0.00001 0.00000 -0.00005 -0.00005 2.03896 R11 2.04993 0.00000 0.00000 0.00000 0.00000 2.04992 R12 2.87021 -0.00001 0.00000 -0.00013 -0.00013 2.87008 R13 2.03896 0.00000 0.00000 0.00000 0.00000 2.03896 R14 2.04993 0.00000 0.00000 0.00000 0.00000 2.04992 R15 2.87009 0.00002 0.00000 0.00012 0.00012 2.87021 R16 5.60115 0.00000 0.00000 -0.00018 -0.00018 5.60097 R17 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R18 2.64114 -0.00003 0.00000 -0.00007 -0.00007 2.64107 R19 2.58898 0.00001 0.00000 0.00005 0.00005 2.58903 R20 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R21 2.58897 0.00001 0.00000 -0.00001 -0.00001 2.58897 R22 2.02954 0.00000 0.00000 -0.00003 -0.00003 2.02951 R23 4.27179 0.00000 0.00000 0.00013 0.00013 4.27192 R24 4.73675 0.00000 0.00000 0.00016 0.00016 4.73691 R25 4.98389 0.00000 0.00000 0.00011 0.00011 4.98400 R26 2.02951 0.00001 0.00000 0.00002 0.00002 2.02953 R27 4.27239 0.00000 0.00000 0.00000 0.00000 4.27239 R28 4.73644 0.00000 0.00000 -0.00020 -0.00020 4.73623 R29 4.98467 0.00000 0.00000 -0.00018 -0.00018 4.98449 R30 2.00943 -0.00002 0.00000 -0.00009 -0.00009 2.00934 R31 2.59481 0.00001 0.00000 0.00005 0.00005 2.59486 R32 2.00934 0.00001 0.00000 0.00004 0.00004 2.00937 A1 2.13315 0.00000 0.00000 0.00000 0.00000 2.13315 A2 1.86168 0.00001 0.00000 0.00005 0.00005 1.86172 A3 2.28818 0.00000 0.00000 -0.00004 -0.00004 2.28814 A4 2.13315 0.00000 0.00000 -0.00006 -0.00006 2.13310 A5 1.45970 0.00000 0.00000 0.00027 0.00027 1.45997 A6 1.86172 0.00000 0.00000 0.00003 0.00003 1.86175 A7 2.28814 0.00000 0.00000 0.00002 0.00002 2.28817 A8 1.92330 -0.00001 0.00000 -0.00002 -0.00002 1.92328 A9 1.94905 0.00000 0.00000 -0.00001 -0.00001 1.94904 A10 1.89418 0.00000 0.00000 -0.00012 -0.00012 1.89406 A11 1.96503 0.00000 0.00000 -0.00001 -0.00001 1.96501 A12 1.85449 0.00000 0.00000 0.00009 0.00009 1.85458 A13 1.94434 0.00000 0.00000 0.00004 0.00004 1.94438 A14 1.84980 0.00000 0.00000 0.00002 0.00002 1.84982 A15 1.94898 0.00000 0.00000 0.00001 0.00001 1.94899 A16 1.89411 0.00000 0.00000 -0.00008 -0.00008 1.89403 A17 1.96508 -0.00001 0.00000 -0.00002 -0.00002 1.96506 A18 1.85449 0.00000 0.00000 0.00002 0.00002 1.85451 A19 1.94448 0.00000 0.00000 0.00003 0.00003 1.94451 A20 1.84974 0.00000 0.00000 0.00005 0.00005 1.84978 A21 1.85240 0.00001 0.00000 0.00004 0.00004 1.85244 A22 2.16055 0.00000 0.00000 0.00018 0.00018 2.16073 A23 0.88620 0.00000 0.00000 0.00016 0.00016 0.88637 A24 1.33362 0.00000 0.00000 -0.00001 -0.00001 1.33362 A25 2.08356 -0.00001 0.00000 -0.00004 -0.00004 2.08352 A26 2.09584 0.00000 0.00000 -0.00003 -0.00003 2.09581 A27 2.07673 0.00001 0.00000 0.00007 0.00007 2.07680 A28 2.08351 0.00000 0.00000 0.00001 0.00001 2.08352 A29 2.07679 0.00000 0.00000 -0.00002 -0.00002 2.07677 A30 2.09585 0.00000 0.00000 0.00001 0.00001 2.09586 A31 2.08755 -0.00001 0.00000 -0.00009 -0.00009 2.08746 A32 2.02418 0.00001 0.00000 0.00010 0.00010 2.02428 A33 1.72132 0.00000 0.00000 -0.00008 -0.00008 1.72124 A34 2.14882 0.00000 0.00000 -0.00011 -0.00011 2.14871 A35 2.09546 0.00000 0.00000 -0.00001 -0.00001 2.09544 A36 1.64378 0.00000 0.00000 0.00009 0.00009 1.64387 A37 1.49883 0.00001 0.00000 0.00013 0.00013 1.49897 A38 1.43081 0.00000 0.00000 0.00000 0.00000 1.43081 A39 2.08741 0.00000 0.00000 0.00001 0.00001 2.08742 A40 2.02434 0.00000 0.00000 -0.00005 -0.00005 2.02429 A41 1.72110 0.00000 0.00000 -0.00005 -0.00005 1.72105 A42 2.14846 0.00000 0.00000 -0.00003 -0.00003 2.14843 A43 2.09540 0.00000 0.00000 0.00004 0.00004 2.09544 A44 1.64394 0.00000 0.00000 0.00014 0.00014 1.64408 A45 1.49962 0.00000 0.00000 0.00015 0.00015 1.49977 A46 1.43042 0.00000 0.00000 -0.00013 -0.00013 1.43028 A47 1.68089 0.00000 0.00000 0.00002 0.00002 1.68091 A48 1.53283 0.00001 0.00000 0.00004 0.00004 1.53286 A49 2.08971 0.00000 0.00000 -0.00006 -0.00006 2.08964 A50 1.88509 0.00000 0.00000 0.00000 0.00000 1.88509 A51 1.87458 0.00000 0.00000 -0.00006 -0.00006 1.87452 A52 1.31830 0.00000 0.00000 0.00003 0.00003 1.31832 A53 2.28938 0.00000 0.00000 -0.00008 -0.00008 2.28930 A54 2.20946 0.00000 0.00000 0.00006 0.00006 2.20952 A55 1.68152 0.00000 0.00000 -0.00008 -0.00008 1.68145 A56 1.53400 0.00000 0.00000 -0.00003 -0.00003 1.53397 A57 1.88507 0.00000 0.00000 -0.00005 -0.00005 1.88502 A58 2.08961 0.00000 0.00000 0.00013 0.00013 2.08974 A59 0.81117 0.00000 0.00000 0.00000 0.00000 0.81117 A60 0.91675 0.00000 0.00000 -0.00002 -0.00002 0.91673 A61 1.73795 0.00000 0.00000 0.00015 0.00015 1.73810 A62 2.20863 0.00000 0.00000 -0.00016 -0.00016 2.20847 A63 1.87457 0.00000 0.00000 0.00006 0.00006 1.87463 A64 2.28927 0.00000 0.00000 0.00009 0.00009 2.28935 A65 1.31741 0.00000 0.00000 -0.00014 -0.00014 1.31727 A66 2.20953 0.00000 0.00000 -0.00001 -0.00001 2.20952 D1 3.04239 0.00000 0.00000 -0.00022 -0.00022 3.04217 D2 -0.11729 0.00000 0.00000 -0.00005 -0.00005 -0.11735 D3 -1.86030 0.00000 0.00000 0.00020 0.00020 -1.86010 D4 -2.24845 0.00000 0.00000 0.00021 0.00021 -2.24824 D5 2.77871 0.00000 0.00000 0.00015 0.00015 2.77886 D6 0.07062 0.00000 0.00000 0.00014 0.00014 0.07076 D7 1.26098 0.00000 0.00000 0.00039 0.00039 1.26137 D8 0.87283 0.00000 0.00000 0.00041 0.00041 0.87323 D9 -0.38319 0.00000 0.00000 0.00034 0.00034 -0.38286 D10 -3.09129 0.00000 0.00000 0.00033 0.00033 -3.09095 D11 -3.04230 0.00000 0.00000 -0.00026 -0.00026 -3.04256 D12 1.75756 -0.00001 0.00000 0.00013 0.00013 1.75769 D13 0.11716 0.00000 0.00000 -0.00005 -0.00005 0.11711 D14 -1.76783 -0.00001 0.00000 0.00018 0.00018 -1.76765 D15 1.86092 0.00000 0.00000 0.00016 0.00016 1.86108 D16 2.24920 0.00000 0.00000 0.00021 0.00021 2.24941 D17 -0.07023 0.00000 0.00000 0.00014 0.00014 -0.07009 D18 -2.77826 0.00000 0.00000 -0.00001 -0.00001 -2.77827 D19 -1.26062 0.00000 0.00000 0.00040 0.00040 -1.26022 D20 -0.87234 0.00000 0.00000 0.00045 0.00045 -0.87189 D21 3.09141 0.00000 0.00000 0.00038 0.00038 3.09179 D22 0.38338 0.00000 0.00000 0.00024 0.00024 0.38362 D23 -0.00042 0.00000 0.00000 -0.00008 -0.00008 -0.00050 D24 2.03801 0.00000 0.00000 -0.00010 -0.00010 2.03791 D25 -2.20321 0.00000 0.00000 -0.00011 -0.00011 -2.20332 D26 -2.03892 0.00000 0.00000 -0.00012 -0.00012 -2.03904 D27 -0.00050 0.00000 0.00000 -0.00014 -0.00014 -0.00063 D28 2.04147 0.00000 0.00000 -0.00014 -0.00014 2.04133 D29 2.20221 0.00000 0.00000 -0.00005 -0.00005 2.20215 D30 -2.04255 0.00000 0.00000 -0.00007 -0.00007 -2.04262 D31 -0.00059 0.00000 0.00000 -0.00008 -0.00008 -0.00067 D32 1.43905 0.00000 0.00000 -0.00015 -0.00015 1.43889 D33 1.81743 0.00000 0.00000 -0.00008 -0.00008 1.81735 D34 1.48288 0.00001 0.00000 -0.00004 -0.00004 1.48284 D35 -2.78173 0.00000 0.00000 -0.00025 -0.00025 -2.78198 D36 -2.40335 -0.00001 0.00000 -0.00017 -0.00017 -2.40352 D37 -2.73789 0.00000 0.00000 -0.00013 -0.00013 -2.73803 D38 -0.77486 0.00000 0.00000 -0.00016 -0.00016 -0.77501 D39 -0.39648 0.00000 0.00000 -0.00008 -0.00008 -0.39655 D40 -0.73102 0.00000 0.00000 -0.00004 -0.00004 -0.73106 D41 0.57371 0.00000 0.00000 0.00014 0.00014 0.57385 D42 -2.97634 0.00000 0.00000 0.00017 0.00017 -2.97617 D43 -1.16897 0.00000 0.00000 0.00000 0.00000 -1.16896 D44 -1.27324 0.00000 0.00000 -0.00006 -0.00006 -1.27330 D45 2.77887 0.00000 0.00000 0.00015 0.00015 2.77901 D46 -0.77119 0.00000 0.00000 0.00018 0.00018 -0.77101 D47 1.03619 0.00000 0.00000 0.00001 0.00001 1.03620 D48 0.93191 0.00000 0.00000 -0.00005 -0.00005 0.93186 D49 -1.49455 0.00000 0.00000 0.00028 0.00028 -1.49427 D50 1.23858 0.00000 0.00000 0.00031 0.00031 1.23889 D51 3.04596 0.00000 0.00000 0.00015 0.00015 3.04611 D52 2.94169 0.00000 0.00000 0.00008 0.00008 2.94177 D53 -0.57290 0.00000 0.00000 0.00005 0.00005 -0.57285 D54 2.97704 0.00000 0.00000 0.00008 0.00008 2.97712 D55 1.16976 0.00000 0.00000 0.00009 0.00009 1.16984 D56 1.27333 0.00000 0.00000 0.00007 0.00007 1.27340 D57 -2.77812 0.00000 0.00000 0.00004 0.00004 -2.77808 D58 0.77183 0.00000 0.00000 0.00006 0.00006 0.77189 D59 -1.03546 0.00000 0.00000 0.00007 0.00007 -1.03539 D60 -0.93189 0.00000 0.00000 0.00006 0.00006 -0.93183 D61 1.49527 0.00000 0.00000 -0.00003 -0.00003 1.49524 D62 -1.23797 0.00000 0.00000 -0.00001 -0.00001 -1.23798 D63 -3.04526 0.00000 0.00000 0.00000 0.00000 -3.04525 D64 -2.94169 0.00000 0.00000 -0.00001 -0.00001 -2.94170 D65 -2.16791 -0.00001 0.00000 -0.00015 -0.00015 -2.16806 D66 -1.63697 -0.00001 0.00000 -0.00010 -0.00010 -1.63706 D67 2.28341 -0.00001 0.00000 -0.00009 -0.00009 2.28332 D68 -1.35809 -0.00001 0.00000 -0.00010 -0.00010 -1.35819 D69 0.61371 0.00000 0.00000 -0.00001 -0.00001 0.61370 D70 1.14466 0.00000 0.00000 0.00004 0.00004 1.14470 D71 -1.21815 0.00000 0.00000 0.00005 0.00005 -1.21811 D72 1.42354 0.00000 0.00000 0.00003 0.00003 1.42357 D73 -0.00011 0.00000 0.00000 -0.00003 -0.00003 -0.00014 D74 -2.89430 0.00000 0.00000 -0.00003 -0.00003 -2.89433 D75 2.89397 0.00000 0.00000 -0.00002 -0.00002 2.89395 D76 -0.00023 0.00000 0.00000 -0.00001 -0.00001 -0.00024 D77 -2.78127 0.00000 0.00000 0.00003 0.00003 -2.78124 D78 -0.06483 0.00000 0.00000 0.00003 0.00003 -0.06480 D79 1.71495 0.00000 0.00000 0.00009 0.00009 1.71504 D80 1.30118 0.00000 0.00000 0.00011 0.00011 1.30129 D81 0.60962 0.00000 0.00000 0.00002 0.00002 0.60963 D82 -2.95713 0.00000 0.00000 0.00001 0.00001 -2.95711 D83 -1.17734 0.00000 0.00000 0.00007 0.00007 -1.17727 D84 -1.59111 0.00000 0.00000 0.00010 0.00010 -1.59102 D85 -0.60957 0.00000 0.00000 -0.00011 -0.00011 -0.60968 D86 2.95724 0.00000 0.00000 -0.00012 -0.00012 2.95712 D87 1.17720 0.00000 0.00000 -0.00008 -0.00008 1.17712 D88 1.59120 0.00000 0.00000 -0.00005 -0.00005 1.59115 D89 2.78121 0.00000 0.00000 -0.00011 -0.00011 2.78110 D90 0.06483 0.00000 0.00000 -0.00012 -0.00012 0.06471 D91 -1.71521 0.00000 0.00000 -0.00008 -0.00008 -1.71529 D92 -1.30121 0.00000 0.00000 -0.00005 -0.00005 -1.30125 D93 0.84169 -0.00001 0.00000 0.00005 0.00005 0.84175 D94 -1.09802 0.00000 0.00000 0.00006 0.00006 -1.09796 D95 2.95016 -0.00001 0.00000 -0.00004 -0.00004 2.95012 D96 1.01044 -0.00001 0.00000 -0.00003 -0.00003 1.01041 D97 -0.84035 0.00000 0.00000 0.00023 0.00023 -0.84012 D98 -0.41393 0.00000 0.00000 0.00000 0.00000 -0.41393 D99 1.09958 0.00000 0.00000 0.00016 0.00016 1.09974 D100 -2.94867 0.00000 0.00000 0.00019 0.00019 -2.94847 D101 -2.52224 0.00000 0.00000 -0.00003 -0.00003 -2.52228 D102 -1.00873 0.00000 0.00000 0.00012 0.00012 -1.00861 D103 -0.00023 0.00000 0.00000 -0.00017 -0.00017 -0.00040 D104 -0.97221 0.00000 0.00000 -0.00004 -0.00004 -0.97225 D105 -1.79660 0.00000 0.00000 -0.00008 -0.00008 -1.79669 D106 -1.80602 0.00000 0.00000 -0.00012 -0.00012 -1.80614 D107 2.66965 0.00000 0.00000 0.00003 0.00003 2.66968 D108 1.79543 0.00000 0.00000 -0.00017 -0.00017 1.79526 D109 0.82346 0.00000 0.00000 -0.00005 -0.00005 0.82341 D110 -0.00094 0.00000 0.00000 -0.00009 -0.00009 -0.00102 D111 -0.01035 0.00000 0.00000 -0.00012 -0.00012 -0.01047 D112 -1.81787 0.00000 0.00000 0.00003 0.00003 -1.81784 D113 1.80394 0.00000 0.00000 -0.00016 -0.00016 1.80378 D114 0.83196 0.00000 0.00000 -0.00003 -0.00003 0.83193 D115 0.00757 0.00000 0.00000 -0.00007 -0.00007 0.00749 D116 -0.00185 0.00000 0.00000 -0.00011 -0.00011 -0.00196 D117 -1.80937 0.00000 0.00000 0.00004 0.00004 -1.80933 D118 -2.67024 0.00000 0.00000 -0.00013 -0.00013 -2.67038 D119 2.64097 0.00000 0.00000 -0.00001 -0.00001 2.64096 D120 1.81657 0.00000 0.00000 -0.00005 -0.00005 1.81652 D121 1.80716 0.00000 0.00000 -0.00009 -0.00009 1.80707 D122 -0.00036 0.00000 0.00000 0.00007 0.00007 -0.00029 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001239 0.001800 YES RMS Displacement 0.000159 0.001200 YES Predicted change in Energy=-2.939691D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3955 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1912 -DE/DX = 0.0 ! ! R3 R(1,20) 1.4814 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3955 -DE/DX = 0.0 ! ! R5 R(2,4) 1.1912 -DE/DX = 0.0 ! ! R6 R(2,8) 2.4262 -DE/DX = 0.0 ! ! R7 R(2,22) 1.4814 -DE/DX = 0.0 ! ! R8 R(4,8) 2.6874 -DE/DX = 0.0 ! ! R9 R(6,7) 1.5588 -DE/DX = 0.0 ! ! R10 R(6,8) 1.079 -DE/DX = 0.0 ! ! R11 R(6,9) 1.0848 -DE/DX = 0.0 ! ! R12 R(6,18) 1.5188 -DE/DX = 0.0 ! ! R13 R(7,10) 1.079 -DE/DX = 0.0 ! ! R14 R(7,11) 1.0848 -DE/DX = 0.0 ! ! R15 R(7,16) 1.5188 -DE/DX = 0.0 ! ! R16 R(8,22) 2.964 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0731 -DE/DX = 0.0 ! ! R18 R(12,14) 1.3976 -DE/DX = 0.0 ! ! R19 R(12,16) 1.37 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0731 -DE/DX = 0.0 ! ! R21 R(14,18) 1.37 -DE/DX = 0.0 ! ! R22 R(16,17) 1.074 -DE/DX = 0.0 ! ! R23 R(16,20) 2.2605 -DE/DX = 0.0 ! ! R24 R(16,21) 2.5066 -DE/DX = 0.0 ! ! R25 R(17,20) 2.6374 -DE/DX = 0.0 ! ! R26 R(18,19) 1.074 -DE/DX = 0.0 ! ! R27 R(18,22) 2.2609 -DE/DX = 0.0 ! ! R28 R(18,23) 2.5064 -DE/DX = 0.0 ! ! R29 R(19,22) 2.6378 -DE/DX = 0.0 ! ! R30 R(20,21) 1.0633 -DE/DX = 0.0 ! ! R31 R(20,22) 1.3731 -DE/DX = 0.0 ! ! R32 R(22,23) 1.0633 -DE/DX = 0.0 ! ! A1 A(3,1,5) 122.2206 -DE/DX = 0.0 ! ! A2 A(3,1,20) 106.6662 -DE/DX = 0.0 ! ! A3 A(5,1,20) 131.1031 -DE/DX = 0.0 ! ! A4 A(3,2,4) 122.2206 -DE/DX = 0.0 ! ! A5 A(3,2,8) 83.6346 -DE/DX = 0.0 ! ! A6 A(3,2,22) 106.6687 -DE/DX = 0.0 ! ! A7 A(4,2,22) 131.1009 -DE/DX = 0.0 ! ! A8 A(1,3,2) 110.1971 -DE/DX = 0.0 ! ! A9 A(7,6,8) 111.6725 -DE/DX = 0.0 ! ! A10 A(7,6,9) 108.5284 -DE/DX = 0.0 ! ! A11 A(7,6,18) 112.5877 -DE/DX = 0.0 ! ! A12 A(8,6,9) 106.2544 -DE/DX = 0.0 ! ! A13 A(8,6,18) 111.4026 -DE/DX = 0.0 ! ! A14 A(9,6,18) 105.9858 -DE/DX = 0.0 ! ! A15 A(6,7,10) 111.6686 -DE/DX = 0.0 ! ! A16 A(6,7,11) 108.5247 -DE/DX = 0.0 ! ! A17 A(6,7,16) 112.5909 -DE/DX = 0.0 ! ! A18 A(10,7,11) 106.2543 -DE/DX = 0.0 ! ! A19 A(10,7,16) 111.4103 -DE/DX = 0.0 ! ! A20 A(11,7,16) 105.9821 -DE/DX = 0.0 ! ! A21 A(2,8,6) 106.1345 -DE/DX = 0.0 ! ! A22 A(4,8,6) 123.7904 -DE/DX = 0.0 ! ! A23 A(4,8,22) 50.7758 -DE/DX = 0.0 ! ! A24 A(6,8,22) 76.4111 -DE/DX = 0.0 ! ! A25 A(13,12,14) 119.3789 -DE/DX = 0.0 ! ! A26 A(13,12,16) 120.0828 -DE/DX = 0.0 ! ! A27 A(14,12,16) 118.9877 -DE/DX = 0.0 ! ! A28 A(12,14,15) 119.3766 -DE/DX = 0.0 ! ! A29 A(12,14,18) 118.9913 -DE/DX = 0.0 ! ! A30 A(15,14,18) 120.0831 -DE/DX = 0.0 ! ! A31 A(7,16,12) 119.6079 -DE/DX = 0.0 ! ! A32 A(7,16,17) 115.9771 -DE/DX = 0.0 ! ! A33 A(7,16,20) 98.6242 -DE/DX = 0.0 ! ! A34 A(7,16,21) 123.1183 -DE/DX = 0.0 ! ! A35 A(12,16,17) 120.0607 -DE/DX = 0.0 ! ! A36 A(12,16,20) 94.1817 -DE/DX = 0.0 ! ! A37 A(12,16,21) 85.8768 -DE/DX = 0.0 ! ! A38 A(17,16,21) 81.9792 -DE/DX = 0.0 ! ! A39 A(6,18,14) 119.5998 -DE/DX = 0.0 ! ! A40 A(6,18,19) 115.986 -DE/DX = 0.0 ! ! A41 A(6,18,22) 98.6117 -DE/DX = 0.0 ! ! A42 A(6,18,23) 123.098 -DE/DX = 0.0 ! ! A43 A(14,18,19) 120.0577 -DE/DX = 0.0 ! ! A44 A(14,18,22) 94.1909 -DE/DX = 0.0 ! ! A45 A(14,18,23) 85.9218 -DE/DX = 0.0 ! ! A46 A(19,18,23) 81.9568 -DE/DX = 0.0 ! ! A47 A(1,20,16) 96.308 -DE/DX = 0.0 ! ! A48 A(1,20,17) 87.8245 -DE/DX = 0.0 ! ! A49 A(1,20,21) 119.7314 -DE/DX = 0.0 ! ! A50 A(1,20,22) 108.0076 -DE/DX = 0.0 ! ! A51 A(16,20,22) 107.4056 -DE/DX = 0.0 ! ! A52 A(17,20,21) 75.5327 -DE/DX = 0.0 ! ! A53 A(17,20,22) 131.1716 -DE/DX = 0.0 ! ! A54 A(21,20,22) 126.5927 -DE/DX = 0.0 ! ! A55 A(2,22,18) 96.3443 -DE/DX = 0.0 ! ! A56 A(2,22,19) 87.8917 -DE/DX = 0.0 ! ! A57 A(2,22,20) 108.0068 -DE/DX = 0.0 ! ! A58 A(2,22,23) 119.7257 -DE/DX = 0.0 ! ! A59 A(8,22,18) 46.4766 -DE/DX = 0.0 ! ! A60 A(8,22,19) 52.5259 -DE/DX = 0.0 ! ! A61 A(8,22,20) 99.5774 -DE/DX = 0.0 ! ! A62 A(8,22,23) 126.5452 -DE/DX = 0.0 ! ! A63 A(18,22,20) 107.4051 -DE/DX = 0.0 ! ! A64 A(19,22,20) 131.1654 -DE/DX = 0.0 ! ! A65 A(19,22,23) 75.4821 -DE/DX = 0.0 ! ! A66 A(20,22,23) 126.5966 -DE/DX = 0.0 ! ! D1 D(5,1,3,2) 174.3162 -DE/DX = 0.0 ! ! D2 D(20,1,3,2) -6.7204 -DE/DX = 0.0 ! ! D3 D(3,1,20,16) -106.5876 -DE/DX = 0.0 ! ! D4 D(3,1,20,17) -128.8269 -DE/DX = 0.0 ! ! D5 D(3,1,20,21) 159.2084 -DE/DX = 0.0 ! ! D6 D(3,1,20,22) 4.046 -DE/DX = 0.0 ! ! D7 D(5,1,20,16) 72.2485 -DE/DX = 0.0 ! ! D8 D(5,1,20,17) 50.0093 -DE/DX = 0.0 ! ! D9 D(5,1,20,21) -21.9554 -DE/DX = 0.0 ! ! D10 D(5,1,20,22) -177.1178 -DE/DX = 0.0 ! ! D11 D(4,2,3,1) -174.3107 -DE/DX = 0.0 ! ! D12 D(8,2,3,1) 100.7008 -DE/DX = 0.0 ! ! D13 D(22,2,3,1) 6.7126 -DE/DX = 0.0 ! ! D14 D(3,2,8,6) -101.2889 -DE/DX = 0.0 ! ! D15 D(3,2,22,18) 106.6231 -DE/DX = 0.0 ! ! D16 D(3,2,22,19) 128.8696 -DE/DX = 0.0 ! ! D17 D(3,2,22,20) -4.024 -DE/DX = 0.0 ! ! D18 D(3,2,22,23) -159.1826 -DE/DX = 0.0 ! ! D19 D(4,2,22,18) -72.2281 -DE/DX = 0.0 ! ! D20 D(4,2,22,19) -49.9815 -DE/DX = 0.0 ! ! D21 D(4,2,22,20) 177.1249 -DE/DX = 0.0 ! ! D22 D(4,2,22,23) 21.9663 -DE/DX = 0.0 ! ! D23 D(8,6,7,10) -0.0238 -DE/DX = 0.0 ! ! D24 D(8,6,7,11) 116.7694 -DE/DX = 0.0 ! ! D25 D(8,6,7,16) -126.2345 -DE/DX = 0.0 ! ! D26 D(9,6,7,10) -116.8217 -DE/DX = 0.0 ! ! D27 D(9,6,7,11) -0.0285 -DE/DX = 0.0 ! ! D28 D(9,6,7,16) 116.9677 -DE/DX = 0.0 ! ! D29 D(18,6,7,10) 126.1771 -DE/DX = 0.0 ! ! D30 D(18,6,7,11) -117.0297 -DE/DX = 0.0 ! ! D31 D(18,6,7,16) -0.0335 -DE/DX = 0.0 ! ! D32 D(7,6,8,2) 82.4512 -DE/DX = 0.0 ! ! D33 D(7,6,8,4) 104.1309 -DE/DX = 0.0 ! ! D34 D(7,6,8,22) 84.963 -DE/DX = 0.0 ! ! D35 D(9,6,8,2) -159.3816 -DE/DX = 0.0 ! ! D36 D(9,6,8,4) -137.7019 -DE/DX = 0.0 ! ! D37 D(9,6,8,22) -156.8698 -DE/DX = 0.0 ! ! D38 D(18,6,8,2) -44.3961 -DE/DX = 0.0 ! ! D39 D(18,6,8,4) -22.7164 -DE/DX = 0.0 ! ! D40 D(18,6,8,22) -41.8843 -DE/DX = 0.0 ! ! D41 D(7,6,18,14) 32.8713 -DE/DX = 0.0 ! ! D42 D(7,6,18,19) -170.5319 -DE/DX = 0.0 ! ! D43 D(7,6,18,22) -66.9769 -DE/DX = 0.0 ! ! D44 D(7,6,18,23) -72.9513 -DE/DX = 0.0 ! ! D45 D(8,6,18,14) 159.2173 -DE/DX = 0.0 ! ! D46 D(8,6,18,19) -44.1859 -DE/DX = 0.0 ! ! D47 D(8,6,18,22) 59.3692 -DE/DX = 0.0 ! ! D48 D(8,6,18,23) 53.3947 -DE/DX = 0.0 ! ! D49 D(9,6,18,14) -85.6312 -DE/DX = 0.0 ! ! D50 D(9,6,18,19) 70.9656 -DE/DX = 0.0 ! ! D51 D(9,6,18,22) 174.5206 -DE/DX = 0.0 ! ! D52 D(9,6,18,23) 168.5462 -DE/DX = 0.0 ! ! D53 D(6,7,16,12) -32.8248 -DE/DX = 0.0 ! ! D54 D(6,7,16,17) 170.5721 -DE/DX = 0.0 ! ! D55 D(6,7,16,20) 67.0222 -DE/DX = 0.0 ! ! D56 D(6,7,16,21) 72.9564 -DE/DX = 0.0 ! ! D57 D(10,7,16,12) -159.1744 -DE/DX = 0.0 ! ! D58 D(10,7,16,17) 44.2225 -DE/DX = 0.0 ! ! D59 D(10,7,16,20) -59.3274 -DE/DX = 0.0 ! ! D60 D(10,7,16,21) -53.3932 -DE/DX = 0.0 ! ! D61 D(11,7,16,12) 85.6726 -DE/DX = 0.0 ! ! D62 D(11,7,16,17) -70.9305 -DE/DX = 0.0 ! ! D63 D(11,7,16,20) -174.4805 -DE/DX = 0.0 ! ! D64 D(11,7,16,21) -168.5462 -DE/DX = 0.0 ! ! D65 D(4,8,22,18) -124.2123 -DE/DX = 0.0 ! ! D66 D(4,8,22,19) -93.7912 -DE/DX = 0.0 ! ! D67 D(4,8,22,20) 130.8295 -DE/DX = 0.0 ! ! D68 D(4,8,22,23) -77.8127 -DE/DX = 0.0 ! ! D69 D(6,8,22,18) 35.1632 -DE/DX = 0.0 ! ! D70 D(6,8,22,19) 65.5842 -DE/DX = 0.0 ! ! D71 D(6,8,22,20) -69.795 -DE/DX = 0.0 ! ! D72 D(6,8,22,23) 81.5627 -DE/DX = 0.0 ! ! D73 D(13,12,14,15) -0.0062 -DE/DX = 0.0 ! ! D74 D(13,12,14,18) -165.8312 -DE/DX = 0.0 ! ! D75 D(16,12,14,15) 165.8122 -DE/DX = 0.0 ! ! D76 D(16,12,14,18) -0.0129 -DE/DX = 0.0 ! ! D77 D(13,12,16,7) -159.3552 -DE/DX = 0.0 ! ! D78 D(13,12,16,17) -3.7144 -DE/DX = 0.0 ! ! D79 D(13,12,16,20) 98.2597 -DE/DX = 0.0 ! ! D80 D(13,12,16,21) 74.5522 -DE/DX = 0.0 ! ! D81 D(14,12,16,7) 34.9284 -DE/DX = 0.0 ! ! D82 D(14,12,16,17) -169.4308 -DE/DX = 0.0 ! ! D83 D(14,12,16,20) -67.4567 -DE/DX = 0.0 ! ! D84 D(14,12,16,21) -91.1641 -DE/DX = 0.0 ! ! D85 D(12,14,18,6) -34.9258 -DE/DX = 0.0 ! ! D86 D(12,14,18,19) 169.4373 -DE/DX = 0.0 ! ! D87 D(12,14,18,22) 67.4486 -DE/DX = 0.0 ! ! D88 D(12,14,18,23) 91.1691 -DE/DX = 0.0 ! ! D89 D(15,14,18,6) 159.3515 -DE/DX = 0.0 ! ! D90 D(15,14,18,19) 3.7146 -DE/DX = 0.0 ! ! D91 D(15,14,18,22) -98.2741 -DE/DX = 0.0 ! ! D92 D(15,14,18,23) -74.5537 -DE/DX = 0.0 ! ! D93 D(7,16,20,1) 48.2253 -DE/DX = 0.0 ! ! D94 D(7,16,20,22) -62.912 -DE/DX = 0.0 ! ! D95 D(12,16,20,1) 169.0315 -DE/DX = 0.0 ! ! D96 D(12,16,20,22) 57.8942 -DE/DX = 0.0 ! ! D97 D(6,18,22,2) -48.1486 -DE/DX = 0.0 ! ! D98 D(6,18,22,8) -23.7163 -DE/DX = 0.0 ! ! D99 D(6,18,22,20) 63.0015 -DE/DX = 0.0 ! ! D100 D(14,18,22,2) -168.9463 -DE/DX = 0.0 ! ! D101 D(14,18,22,8) -144.514 -DE/DX = 0.0 ! ! D102 D(14,18,22,20) -57.7961 -DE/DX = 0.0 ! ! D103 D(1,20,22,2) -0.0134 -DE/DX = 0.0 ! ! D104 D(1,20,22,8) -55.7035 -DE/DX = 0.0 ! ! D105 D(1,20,22,18) -102.9378 -DE/DX = 0.0 ! ! D106 D(1,20,22,19) -103.4771 -DE/DX = 0.0 ! ! D107 D(1,20,22,23) 152.9596 -DE/DX = 0.0 ! ! D108 D(16,20,22,2) 102.8708 -DE/DX = 0.0 ! ! D109 D(16,20,22,8) 47.1807 -DE/DX = 0.0 ! ! D110 D(16,20,22,18) -0.0536 -DE/DX = 0.0 ! ! D111 D(16,20,22,19) -0.5929 -DE/DX = 0.0 ! ! D112 D(16,20,22,23) -104.1562 -DE/DX = 0.0 ! ! D113 D(17,20,22,2) 103.358 -DE/DX = 0.0 ! ! D114 D(17,20,22,8) 47.6678 -DE/DX = 0.0 ! ! D115 D(17,20,22,18) 0.4335 -DE/DX = 0.0 ! ! D116 D(17,20,22,19) -0.1058 -DE/DX = 0.0 ! ! D117 D(17,20,22,23) -103.6691 -DE/DX = 0.0 ! ! D118 D(21,20,22,2) -152.9936 -DE/DX = 0.0 ! ! D119 D(21,20,22,8) 151.3162 -DE/DX = 0.0 ! ! D120 D(21,20,22,18) 104.082 -DE/DX = 0.0 ! ! D121 D(21,20,22,19) 103.5427 -DE/DX = 0.0 ! ! D122 D(21,20,22,23) -0.0206 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.979894 -0.491229 2.722756 2 6 0 2.112577 1.725268 3.278779 3 8 0 1.637480 0.806823 2.341647 4 8 0 1.855412 2.886714 3.216653 5 8 0 1.595924 -1.449683 2.128801 6 6 0 4.730716 1.510688 2.011986 7 6 0 4.639453 0.001596 1.632406 8 1 0 3.878518 2.064829 1.650152 9 1 0 5.600073 1.937160 1.523032 10 1 0 3.740397 -0.215813 1.076881 11 1 0 5.468181 -0.239200 0.975167 12 6 0 5.586952 -0.537667 3.879897 13 1 0 5.960762 -1.275896 4.563221 14 6 0 5.668249 0.815407 4.220409 15 1 0 6.103221 1.096502 5.160319 16 6 0 4.781663 -0.912607 2.836865 17 1 0 4.571583 -1.951896 2.666015 18 6 0 4.940440 1.726121 3.500780 19 1 0 4.853819 2.739250 3.846440 20 6 0 2.864976 -0.367624 3.904254 21 1 0 2.985130 -1.194475 4.561960 22 6 0 2.944400 0.961970 4.237900 23 1 0 3.137570 1.362752 5.203641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289022 0.000000 3 O 1.395504 1.395519 0.000000 4 O 3.416128 1.191197 2.266953 0.000000 5 O 1.191154 3.416093 2.266903 4.478291 0.000000 6 C 3.475614 2.916413 3.189391 3.407645 4.313278 7 C 2.916332 3.473714 3.187986 4.310989 3.408180 8 H 3.359864 2.426165 2.661390 2.687448 4.217954 9 H 4.521295 3.910265 4.201182 4.218114 5.279287 10 H 2.425723 3.356479 2.658511 4.213961 2.688446 11 H 3.909697 4.519495 4.199488 5.277091 4.217881 12 C 3.788403 4.189690 4.446594 5.107903 4.452686 13 H 4.455370 5.046315 5.288088 5.999538 5.000841 14 C 4.189776 3.789105 4.447124 4.453713 5.107767 15 H 5.046230 4.456544 5.288825 5.002657 5.999074 16 C 2.835576 3.778583 3.617674 4.810615 3.307376 17 H 2.975504 4.465840 4.040385 5.576104 3.065186 18 C 3.779788 2.836564 3.619149 3.308338 4.811844 19 H 4.467449 2.977383 4.042711 3.067380 5.577752 20 C 1.481414 2.310307 2.308206 3.476021 2.435894 21 H 2.210820 3.306478 3.278894 4.443221 2.813411 22 C 2.310351 1.481373 2.308222 2.435873 3.476026 23 H 3.306395 2.210684 3.278771 2.813274 4.443096 6 7 8 9 10 6 C 0.000000 7 C 1.558771 0.000000 8 H 1.078998 2.199151 0.000000 9 H 1.084774 2.163599 1.730956 0.000000 10 H 2.199081 1.078970 2.355641 2.879711 0.000000 11 H 2.163551 1.084775 2.879441 2.248131 1.730932 12 C 2.901377 2.497954 3.829294 3.417565 3.371981 13 H 3.973268 3.459410 4.897157 4.438082 4.267126 14 C 2.497902 2.901459 3.372003 2.922125 3.829072 15 H 3.459382 3.973362 4.267111 3.766925 4.896895 16 C 2.560348 1.518787 3.330027 3.243012 2.160394 17 H 3.527403 2.211128 4.200762 4.181980 2.496038 18 C 1.518849 2.560352 2.160376 2.095504 3.329639 19 H 2.211276 3.527413 2.495944 2.568748 4.200305 20 C 3.254186 2.906267 3.467718 4.296860 2.963689 21 H 4.106988 3.570666 4.460922 5.087253 3.697836 22 C 2.906322 3.253325 2.964003 3.920982 3.465953 23 H 3.570247 4.106351 3.697188 4.465506 4.459307 11 12 13 14 15 11 H 0.000000 12 C 2.922438 0.000000 13 H 3.767162 1.073148 0.000000 14 C 3.418160 1.397630 2.139307 0.000000 15 H 4.438792 2.139281 2.450528 1.073148 0.000000 16 C 2.095401 1.370031 2.121923 2.384588 3.343871 17 H 2.568304 2.122387 2.446668 3.358092 4.226133 18 C 3.243412 2.384627 3.343941 1.370026 2.121922 19 H 4.182441 3.358093 4.226167 2.122338 2.446611 20 C 3.920807 2.727391 3.292884 3.059061 3.769297 21 H 4.465779 2.768770 2.976746 3.369779 3.915240 22 C 4.296243 3.059438 3.769922 2.727844 3.293495 23 H 5.087041 3.370959 3.917015 2.769596 2.977894 16 17 18 19 20 16 C 0.000000 17 H 1.073986 0.000000 18 C 2.725597 3.789552 0.000000 19 H 3.789526 4.845608 1.073971 0.000000 20 C 2.260534 2.637360 2.975586 3.689377 0.000000 21 H 2.506578 2.585561 3.671407 4.413407 1.063342 22 C 2.975310 3.689060 2.260851 2.637772 1.373116 23 H 3.671774 4.413936 2.506414 2.585005 2.181035 21 22 23 21 H 0.000000 22 C 2.181039 0.000000 23 H 2.640910 1.063295 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.438298 1.144170 -0.205002 2 6 0 -1.437365 -1.144852 -0.205226 3 8 0 -1.967259 -0.000606 0.392593 4 8 0 -1.816069 -2.239683 0.072045 5 8 0 -1.817808 2.238608 0.072537 6 6 0 0.942219 -0.780308 1.441029 7 6 0 0.940506 0.778462 1.441979 8 1 0 -0.009296 -1.180020 1.755810 9 1 0 1.671265 -1.124662 2.166732 10 1 0 -0.012016 1.175619 1.756851 11 1 0 1.668450 1.123466 2.168481 12 6 0 2.297151 0.700542 -0.654021 13 1 0 2.851136 1.228027 -1.406688 14 6 0 2.298194 -0.697087 -0.655139 15 1 0 2.852897 -1.222500 -1.408725 16 6 0 1.371411 1.363190 0.108140 17 1 0 1.240833 2.423186 -0.005009 18 6 0 1.373653 -1.362406 0.106139 19 1 0 1.244799 -2.422418 -0.008681 20 6 0 -0.386162 0.686702 -1.142188 21 1 0 -0.076418 1.320833 -1.937571 22 6 0 -0.385748 -0.686414 -1.142457 23 1 0 -0.075937 -1.320077 -1.938123 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022507 0.9009349 0.6866151 ********************************************************************** 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 -- -20.52372 -20.47533 -20.47483 -11.35483 -11.35391 Alpha occ. eigenvalues -- -11.22300 -11.22230 -11.22168 -11.22132 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19402 -11.19366 -1.50656 -1.44277 Alpha occ. eigenvalues -- -1.39049 -1.17841 -1.11762 -1.04656 -1.04307 Alpha occ. eigenvalues -- -0.94136 -0.87698 -0.84842 -0.83772 -0.79471 Alpha occ. eigenvalues -- -0.73202 -0.70684 -0.69604 -0.69207 -0.65793 Alpha occ. eigenvalues -- -0.63646 -0.63098 -0.61805 -0.61489 -0.60936 Alpha occ. eigenvalues -- -0.57840 -0.57401 -0.57259 -0.51824 -0.51783 Alpha occ. eigenvalues -- -0.49786 -0.48473 -0.47217 -0.46048 -0.44077 Alpha occ. eigenvalues -- -0.35524 -0.32325 Alpha virt. eigenvalues -- 0.05807 0.09590 0.21746 0.22486 0.23860 Alpha virt. eigenvalues -- 0.27485 0.28345 0.28733 0.30202 0.30689 Alpha virt. eigenvalues -- 0.33303 0.33926 0.35537 0.36077 0.38317 Alpha virt. eigenvalues -- 0.38937 0.40578 0.41114 0.42104 0.44816 Alpha virt. eigenvalues -- 0.47681 0.49056 0.56542 0.57762 0.64788 Alpha virt. eigenvalues -- 0.67557 0.68334 0.72615 0.83610 0.88140 Alpha virt. eigenvalues -- 0.89027 0.90479 0.93511 0.94383 0.98049 Alpha virt. eigenvalues -- 0.98420 1.00144 1.01704 1.03184 1.03627 Alpha virt. eigenvalues -- 1.07183 1.07854 1.07982 1.10521 1.11755 Alpha virt. eigenvalues -- 1.13160 1.16325 1.18562 1.21674 1.23286 Alpha virt. eigenvalues -- 1.26238 1.26631 1.29433 1.29751 1.30149 Alpha virt. eigenvalues -- 1.32037 1.33761 1.34172 1.35386 1.38443 Alpha virt. eigenvalues -- 1.40047 1.42167 1.43183 1.50877 1.54295 Alpha virt. eigenvalues -- 1.60818 1.64329 1.70219 1.76960 1.77252 Alpha virt. eigenvalues -- 1.82423 1.88871 1.90565 1.93186 1.93626 Alpha virt. eigenvalues -- 1.96263 1.96586 2.00682 2.02863 2.09144 Alpha virt. eigenvalues -- 2.14252 2.16492 2.32320 2.43097 2.51575 Alpha virt. eigenvalues -- 2.64000 3.29742 3.57298 3.74203 3.96337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.406676 -0.082160 0.185047 -0.001272 0.565281 0.002130 2 C -0.082160 4.406641 0.185133 0.565207 -0.001273 -0.018078 3 O 0.185047 0.185133 8.640042 -0.045007 -0.045014 0.000843 4 O -0.001272 0.565207 -0.045007 8.142195 -0.000001 -0.002750 5 O 0.565281 -0.001273 -0.045014 -0.000001 8.142114 0.000035 6 C 0.002130 -0.018078 0.000843 -0.002750 0.000035 5.494885 7 C -0.018053 0.002127 0.000846 0.000035 -0.002741 0.219265 8 H -0.000182 0.002844 0.000571 0.003024 -0.000009 0.380058 9 H 0.000004 0.000034 0.000026 -0.000020 0.000000 0.396854 10 H 0.002816 -0.000186 0.000605 -0.000009 0.002991 -0.032884 11 H 0.000034 0.000004 0.000026 0.000000 -0.000020 -0.043396 12 C 0.000024 0.000285 -0.000014 0.000002 0.000031 0.009933 13 H -0.000020 0.000002 0.000000 0.000000 0.000000 -0.000001 14 C 0.000286 0.000028 -0.000014 0.000030 0.000002 -0.105619 15 H 0.000002 -0.000020 0.000000 0.000000 0.000000 0.001921 16 C -0.005715 0.001199 -0.000445 0.000001 -0.000240 -0.063640 17 H 0.000764 -0.000021 0.000022 0.000000 0.001414 0.002204 18 C 0.001197 -0.005656 -0.000439 -0.000235 0.000001 0.263987 19 H -0.000021 0.000759 0.000022 0.001401 0.000000 -0.033026 20 C 0.145160 -0.075641 -0.104357 0.003662 -0.082109 -0.002598 21 H -0.025837 0.002258 0.001394 -0.000003 -0.000911 0.000012 22 C -0.075599 0.145213 -0.104382 -0.082099 0.003663 -0.015571 23 H 0.002257 -0.025851 0.001395 -0.000911 -0.000003 0.000205 7 8 9 10 11 12 1 C -0.018053 -0.000182 0.000004 0.002816 0.000034 0.000024 2 C 0.002127 0.002844 0.000034 -0.000186 0.000004 0.000285 3 O 0.000846 0.000571 0.000026 0.000605 0.000026 -0.000014 4 O 0.000035 0.003024 -0.000020 -0.000009 0.000000 0.000002 5 O -0.002741 -0.000009 0.000000 0.002991 -0.000020 0.000031 6 C 0.219265 0.380058 0.396854 -0.032884 -0.043396 0.009933 7 C 5.494976 -0.032877 -0.043396 0.380069 0.396831 -0.105591 8 H -0.032877 0.457534 -0.025167 -0.004043 0.001857 -0.000265 9 H -0.043396 -0.025167 0.472116 0.001860 -0.006037 0.000168 10 H 0.380069 -0.004043 0.001860 0.457486 -0.025157 0.003844 11 H 0.396831 0.001857 -0.006037 -0.025157 0.472115 -0.001968 12 C -0.105591 -0.000265 0.000168 0.003844 -0.001968 5.267093 13 H 0.001921 0.000001 -0.000006 -0.000026 -0.000026 0.404823 14 C 0.009932 0.003847 -0.001973 -0.000265 0.000165 0.422000 15 H -0.000001 -0.000026 -0.000026 0.000001 -0.000006 -0.034947 16 C 0.263933 0.002907 0.003718 -0.042829 -0.053582 0.441527 17 H -0.033043 -0.000038 -0.000021 -0.000600 -0.000872 -0.036356 18 C -0.063636 -0.042830 -0.053584 0.002906 0.003718 -0.103371 19 H 0.002203 -0.000603 -0.000867 -0.000038 -0.000021 0.003161 20 C -0.015592 0.000569 -0.000019 -0.004776 0.001202 -0.026820 21 H 0.000206 -0.000008 0.000001 0.000034 0.000001 -0.005097 22 C -0.002613 -0.004772 0.001202 0.000574 -0.000019 -0.030585 23 H 0.000012 0.000035 0.000001 -0.000008 0.000001 -0.000015 13 14 15 16 17 18 1 C -0.000020 0.000286 0.000002 -0.005715 0.000764 0.001197 2 C 0.000002 0.000028 -0.000020 0.001199 -0.000021 -0.005656 3 O 0.000000 -0.000014 0.000000 -0.000445 0.000022 -0.000439 4 O 0.000000 0.000030 0.000000 0.000001 0.000000 -0.000235 5 O 0.000000 0.000002 0.000000 -0.000240 0.001414 0.000001 6 C -0.000001 -0.105619 0.001921 -0.063640 0.002204 0.263987 7 C 0.001921 0.009932 -0.000001 0.263933 -0.033043 -0.063636 8 H 0.000001 0.003847 -0.000026 0.002907 -0.000038 -0.042830 9 H -0.000006 -0.001973 -0.000026 0.003718 -0.000021 -0.053584 10 H -0.000026 -0.000265 0.000001 -0.042829 -0.000600 0.002906 11 H -0.000026 0.000165 -0.000006 -0.053582 -0.000872 0.003718 12 C 0.404823 0.422000 -0.034947 0.441527 -0.036356 -0.103371 13 H 0.422443 -0.034940 -0.001635 -0.036919 -0.002020 0.002527 14 C -0.034940 5.267131 0.404822 -0.103391 0.003161 0.441547 15 H -0.001635 0.404822 0.422459 0.002528 -0.000032 -0.036915 16 C -0.036919 -0.103391 0.002528 5.466384 0.397101 -0.041936 17 H -0.002020 0.003161 -0.000032 0.397101 0.415077 0.000028 18 C 0.002527 0.441547 -0.036915 -0.041936 0.000028 5.466084 19 H -0.000032 -0.036382 -0.002021 0.000027 0.000001 0.397141 20 C 0.000892 -0.030611 -0.000005 0.046095 -0.009926 -0.019620 21 H 0.000138 -0.000015 0.000000 -0.009598 0.000216 0.000603 22 C -0.000005 -0.026777 0.000893 -0.019641 0.000446 0.046072 23 H 0.000000 -0.005090 0.000138 0.000603 -0.000007 -0.009589 19 20 21 22 23 1 C -0.000021 0.145160 -0.025837 -0.075599 0.002257 2 C 0.000759 -0.075641 0.002258 0.145213 -0.025851 3 O 0.000022 -0.104357 0.001394 -0.104382 0.001395 4 O 0.001401 0.003662 -0.000003 -0.082099 -0.000911 5 O 0.000000 -0.082109 -0.000911 0.003663 -0.000003 6 C -0.033026 -0.002598 0.000012 -0.015571 0.000205 7 C 0.002203 -0.015592 0.000206 -0.002613 0.000012 8 H -0.000603 0.000569 -0.000008 -0.004772 0.000035 9 H -0.000867 -0.000019 0.000001 0.001202 0.000001 10 H -0.000038 -0.004776 0.000034 0.000574 -0.000008 11 H -0.000021 0.001202 0.000001 -0.000019 0.000001 12 C 0.003161 -0.026820 -0.005097 -0.030585 -0.000015 13 H -0.000032 0.000892 0.000138 -0.000005 0.000000 14 C -0.036382 -0.030611 -0.000015 -0.026777 -0.005090 15 H -0.002021 -0.000005 0.000000 0.000893 0.000138 16 C 0.000027 0.046095 -0.009598 -0.019641 0.000603 17 H 0.000001 -0.009926 0.000216 0.000446 -0.000007 18 C 0.397141 -0.019620 0.000603 0.046072 -0.009589 19 H 0.415108 0.000444 -0.000007 -0.009901 0.000216 20 C 0.000444 5.966896 0.395171 0.187435 -0.024586 21 H -0.000007 0.395171 0.378463 -0.024583 -0.000122 22 C -0.009901 0.187435 -0.024583 5.966721 0.395174 23 H 0.000216 -0.024586 -0.000122 0.395174 0.378454 Mulliken atomic charges: 1 1 C 0.897181 2 C 0.897150 3 O -0.716303 4 O -0.583248 5 O -0.583210 6 C -0.454769 7 C -0.454815 8 H 0.257576 9 H 0.255131 10 H 0.257635 11 H 0.255149 12 C -0.207861 13 H 0.242881 14 C -0.207875 15 H 0.242870 16 C -0.248089 17 H 0.262501 18 C -0.247999 19 H 0.262438 20 C -0.350868 21 H 0.287682 22 C -0.350847 23 H 0.287691 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.897181 2 C 0.897150 3 O -0.716303 4 O -0.583248 5 O -0.583210 6 C 0.057937 7 C 0.057969 12 C 0.035020 14 C 0.034995 16 C 0.014412 18 C 0.014439 20 C -0.063186 22 C -0.063156 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1847.4413 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5114 Y= 0.0027 Z= -2.2074 Tot= 5.9370 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0090 YY= -84.6386 ZZ= -70.1060 XY= -0.0006 XZ= 2.0899 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7578 YY= -4.3874 ZZ= 10.1452 XY= -0.0006 XZ= 2.0899 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5769 YYY= 0.0329 ZZZ= 1.6709 XYY= 30.7256 XXY= -0.0226 XXZ= -14.3758 XZZ= 0.5407 YZZ= -0.0019 YYZ= -5.9670 XYZ= -0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.5377 YYYY= -857.6322 ZZZZ= -408.7474 XXXY= 0.0387 XXXZ= -12.8912 YYYX= -0.0260 YYYZ= -0.0052 ZZZX= -7.5787 ZZZY= 0.0095 XXYY= -375.4101 XXZZ= -245.9127 YYZZ= -186.0761 XXYZ= -0.0248 YYXZ= -0.9413 ZZXY= -0.0017 N-N= 8.242962493206D+02 E-N=-3.065713812020D+03 KE= 6.044423731393D+02 1|1|UNPC-CHWS-263|FTS|RHF|3-21G|C10H10O3|JL5810|12-Mar-2013|0||# opt=( calcfc,ts,noeigen) freq hf/3-21g||Exo TS HF 3-21G optimisation frequen cy||0,1|C,1.9798939528,-0.4912291346,2.7227560384|C,2.1125767578,1.725 2675868,3.2787789909|O,1.6374801429,0.806822967,2.3416467074|O,1.85541 23021,2.8867138169,3.2166531849|O,1.5959236188,-1.4496828563,2.1288014 203|C,4.7307163042,1.5106881601,2.0119858157|C,4.6394529852,0.00159648 15,1.6324060026|H,3.8785184746,2.0648287429,1.6501523348|H,5.600072554 1,1.9371600905,1.5230321944|H,3.7403974041,-0.2158127271,1.0768805151| H,5.4681805547,-0.2391996105,0.9751665335|C,5.5869520782,-0.5376674873 ,3.8798965863|H,5.9607616935,-1.2758955883,4.5632209667|C,5.6682485202 ,0.815407424,4.2204085892|H,6.1032214997,1.0965016244,5.1603192408|C,4 .7816627904,-0.9126069999,2.8368653127|H,4.5715833236,-1.9518963853,2. 6660153502|C,4.9404399747,1.7261214135,3.5007799259|H,4.8538188207,2.7 392497977,3.8464401288|C,2.8649756183,-0.3676235798,3.9042544011|H,2.9 851295607,-1.1944752802,4.5619597902|C,2.9444004024,0.9619701617,4.237 9001266|H,3.1375701762,1.3627519422,5.2036408935||Version=EM64W-G09Rev C.01|State=1-A|HF=-605.6035912|RMSD=5.175e-009|RMSF=1.727e-005|Dipole= 1.9664407,-0.4162946,1.1898436|Quadrupole=-3.3081499,-2.7783224,6.0864 723,0.8772635,-3.4861633,-2.1367773|PG=C01 [X(C10H10O3)]||@ IT WAS AN ACT OF DESPARATION. FOR SIX YEARS I HAD STRUGGLED WITH THE BLACKBODY THEORY. I KNEW THE PROBLEM WAS FUNDAMENTAL, AND I KNEW THE ANSWER. I HAD TO FIND A THEORETICAL EXPLANATION AT ANY COST, EXCEPT FOR THE INVIOLABLITY OF THE TWO LAWS OF THERMODYNAMICS. -- MAX PLANCK, 1931 Job cpu time: 0 days 0 hours 4 minutes 40.0 seconds. File lengths (MBytes): RWF= 68 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 12:49:14 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: H:\3rdyearlabsmod3\Diels_Alder\Exo\Exo_TS_HF_3_21G_opt_freq.chk -------------------------------------- Exo TS HF 3-21G optimisation frequency -------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.9798939528,-0.4912291346,2.7227560384 C,0,2.1125767578,1.7252675868,3.2787789909 O,0,1.6374801429,0.806822967,2.3416467074 O,0,1.8554123021,2.8867138169,3.2166531849 O,0,1.5959236188,-1.4496828563,2.1288014203 C,0,4.7307163042,1.5106881601,2.0119858157 C,0,4.6394529852,0.0015964815,1.6324060026 H,0,3.8785184746,2.0648287429,1.6501523348 H,0,5.6000725541,1.9371600905,1.5230321944 H,0,3.7403974041,-0.2158127271,1.0768805151 H,0,5.4681805547,-0.2391996105,0.9751665335 C,0,5.5869520782,-0.5376674873,3.8798965863 H,0,5.9607616935,-1.2758955883,4.5632209667 C,0,5.6682485202,0.815407424,4.2204085892 H,0,6.1032214997,1.0965016244,5.1603192408 C,0,4.7816627904,-0.9126069999,2.8368653127 H,0,4.5715833236,-1.9518963853,2.6660153502 C,0,4.9404399747,1.7261214135,3.5007799259 H,0,4.8538188207,2.7392497977,3.8464401288 C,0,2.8649756183,-0.3676235798,3.9042544011 H,0,2.9851295607,-1.1944752802,4.5619597902 C,0,2.9444004024,0.9619701617,4.2379001266 H,0,3.1375701762,1.3627519422,5.2036408935 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3955 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.1912 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.4814 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3955 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.1912 calculate D2E/DX2 analytically ! ! R6 R(2,8) 2.4262 calculate D2E/DX2 analytically ! ! R7 R(2,22) 1.4814 calculate D2E/DX2 analytically ! ! R8 R(4,8) 2.6874 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.5588 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.079 calculate D2E/DX2 analytically ! ! R11 R(6,9) 1.0848 calculate D2E/DX2 analytically ! ! R12 R(6,18) 1.5188 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.079 calculate D2E/DX2 analytically ! ! R14 R(7,11) 1.0848 calculate D2E/DX2 analytically ! ! R15 R(7,16) 1.5188 calculate D2E/DX2 analytically ! ! R16 R(8,22) 2.964 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0731 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.3976 calculate D2E/DX2 analytically ! ! R19 R(12,16) 1.37 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.0731 calculate D2E/DX2 analytically ! ! R21 R(14,18) 1.37 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.074 calculate D2E/DX2 analytically ! ! R23 R(16,20) 2.2605 calculate D2E/DX2 analytically ! ! R24 R(16,21) 2.5066 calculate D2E/DX2 analytically ! ! R25 R(17,20) 2.6374 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.074 calculate D2E/DX2 analytically ! ! R27 R(18,22) 2.2609 calculate D2E/DX2 analytically ! ! R28 R(18,23) 2.5064 calculate D2E/DX2 analytically ! ! R29 R(19,22) 2.6378 calculate D2E/DX2 analytically ! ! R30 R(20,21) 1.0633 calculate D2E/DX2 analytically ! ! R31 R(20,22) 1.3731 calculate D2E/DX2 analytically ! ! R32 R(22,23) 1.0633 calculate D2E/DX2 analytically ! ! A1 A(3,1,5) 122.2206 calculate D2E/DX2 analytically ! ! A2 A(3,1,20) 106.6662 calculate D2E/DX2 analytically ! ! A3 A(5,1,20) 131.1031 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 122.2206 calculate D2E/DX2 analytically ! ! A5 A(3,2,8) 83.6346 calculate D2E/DX2 analytically ! ! A6 A(3,2,22) 106.6687 calculate D2E/DX2 analytically ! ! A7 A(4,2,22) 131.1009 calculate D2E/DX2 analytically ! ! A8 A(1,3,2) 110.1971 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 111.6725 calculate D2E/DX2 analytically ! ! A10 A(7,6,9) 108.5284 calculate D2E/DX2 analytically ! ! A11 A(7,6,18) 112.5877 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 106.2544 calculate D2E/DX2 analytically ! ! A13 A(8,6,18) 111.4026 calculate D2E/DX2 analytically ! ! A14 A(9,6,18) 105.9858 calculate D2E/DX2 analytically ! ! A15 A(6,7,10) 111.6686 calculate D2E/DX2 analytically ! ! A16 A(6,7,11) 108.5247 calculate D2E/DX2 analytically ! ! A17 A(6,7,16) 112.5909 calculate D2E/DX2 analytically ! ! A18 A(10,7,11) 106.2543 calculate D2E/DX2 analytically ! ! A19 A(10,7,16) 111.4103 calculate D2E/DX2 analytically ! ! A20 A(11,7,16) 105.9821 calculate D2E/DX2 analytically ! ! A21 A(2,8,6) 106.1345 calculate D2E/DX2 analytically ! ! A22 A(4,8,6) 123.7904 calculate D2E/DX2 analytically ! ! A23 A(4,8,22) 50.7758 calculate D2E/DX2 analytically ! ! A24 A(6,8,22) 76.4111 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 119.3789 calculate D2E/DX2 analytically ! ! A26 A(13,12,16) 120.0828 calculate D2E/DX2 analytically ! ! A27 A(14,12,16) 118.9877 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 119.3766 calculate D2E/DX2 analytically ! ! A29 A(12,14,18) 118.9913 calculate D2E/DX2 analytically ! ! A30 A(15,14,18) 120.0831 calculate D2E/DX2 analytically ! ! A31 A(7,16,12) 119.6079 calculate D2E/DX2 analytically ! ! A32 A(7,16,17) 115.9771 calculate D2E/DX2 analytically ! ! A33 A(7,16,20) 98.6242 calculate D2E/DX2 analytically ! ! A34 A(7,16,21) 123.1183 calculate D2E/DX2 analytically ! ! A35 A(12,16,17) 120.0607 calculate D2E/DX2 analytically ! ! A36 A(12,16,20) 94.1817 calculate D2E/DX2 analytically ! ! A37 A(12,16,21) 85.8768 calculate D2E/DX2 analytically ! ! A38 A(17,16,21) 81.9792 calculate D2E/DX2 analytically ! ! A39 A(6,18,14) 119.5998 calculate D2E/DX2 analytically ! ! A40 A(6,18,19) 115.986 calculate D2E/DX2 analytically ! ! A41 A(6,18,22) 98.6117 calculate D2E/DX2 analytically ! ! A42 A(6,18,23) 123.098 calculate D2E/DX2 analytically ! ! A43 A(14,18,19) 120.0577 calculate D2E/DX2 analytically ! ! A44 A(14,18,22) 94.1909 calculate D2E/DX2 analytically ! ! A45 A(14,18,23) 85.9218 calculate D2E/DX2 analytically ! ! A46 A(19,18,23) 81.9568 calculate D2E/DX2 analytically ! ! A47 A(1,20,16) 96.308 calculate D2E/DX2 analytically ! ! A48 A(1,20,17) 87.8245 calculate D2E/DX2 analytically ! ! A49 A(1,20,21) 119.7314 calculate D2E/DX2 analytically ! ! A50 A(1,20,22) 108.0076 calculate D2E/DX2 analytically ! ! A51 A(16,20,22) 107.4056 calculate D2E/DX2 analytically ! ! A52 A(17,20,21) 75.5327 calculate D2E/DX2 analytically ! ! A53 A(17,20,22) 131.1716 calculate D2E/DX2 analytically ! ! A54 A(21,20,22) 126.5927 calculate D2E/DX2 analytically ! ! A55 A(2,22,18) 96.3443 calculate D2E/DX2 analytically ! ! A56 A(2,22,19) 87.8917 calculate D2E/DX2 analytically ! ! A57 A(2,22,20) 108.0068 calculate D2E/DX2 analytically ! ! A58 A(2,22,23) 119.7257 calculate D2E/DX2 analytically ! ! A59 A(8,22,18) 46.4766 calculate D2E/DX2 analytically ! ! A60 A(8,22,19) 52.5259 calculate D2E/DX2 analytically ! ! A61 A(8,22,20) 99.5774 calculate D2E/DX2 analytically ! ! A62 A(8,22,23) 126.5452 calculate D2E/DX2 analytically ! ! A63 A(18,22,20) 107.4051 calculate D2E/DX2 analytically ! ! A64 A(19,22,20) 131.1654 calculate D2E/DX2 analytically ! ! A65 A(19,22,23) 75.4821 calculate D2E/DX2 analytically ! ! A66 A(20,22,23) 126.5966 calculate D2E/DX2 analytically ! ! D1 D(5,1,3,2) 174.3162 calculate D2E/DX2 analytically ! ! D2 D(20,1,3,2) -6.7204 calculate D2E/DX2 analytically ! ! D3 D(3,1,20,16) -106.5876 calculate D2E/DX2 analytically ! ! D4 D(3,1,20,17) -128.8269 calculate D2E/DX2 analytically ! ! D5 D(3,1,20,21) 159.2084 calculate D2E/DX2 analytically ! ! D6 D(3,1,20,22) 4.046 calculate D2E/DX2 analytically ! ! D7 D(5,1,20,16) 72.2485 calculate D2E/DX2 analytically ! ! D8 D(5,1,20,17) 50.0093 calculate D2E/DX2 analytically ! ! D9 D(5,1,20,21) -21.9554 calculate D2E/DX2 analytically ! ! D10 D(5,1,20,22) -177.1178 calculate D2E/DX2 analytically ! ! D11 D(4,2,3,1) -174.3107 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,1) 100.7008 calculate D2E/DX2 analytically ! ! D13 D(22,2,3,1) 6.7126 calculate D2E/DX2 analytically ! ! D14 D(3,2,8,6) -101.2889 calculate D2E/DX2 analytically ! ! D15 D(3,2,22,18) 106.6231 calculate D2E/DX2 analytically ! ! D16 D(3,2,22,19) 128.8696 calculate D2E/DX2 analytically ! ! D17 D(3,2,22,20) -4.024 calculate D2E/DX2 analytically ! ! D18 D(3,2,22,23) -159.1826 calculate D2E/DX2 analytically ! ! D19 D(4,2,22,18) -72.2281 calculate D2E/DX2 analytically ! ! D20 D(4,2,22,19) -49.9815 calculate D2E/DX2 analytically ! ! D21 D(4,2,22,20) 177.1249 calculate D2E/DX2 analytically ! ! D22 D(4,2,22,23) 21.9663 calculate D2E/DX2 analytically ! ! D23 D(8,6,7,10) -0.0238 calculate D2E/DX2 analytically ! ! D24 D(8,6,7,11) 116.7694 calculate D2E/DX2 analytically ! ! D25 D(8,6,7,16) -126.2345 calculate D2E/DX2 analytically ! ! D26 D(9,6,7,10) -116.8217 calculate D2E/DX2 analytically ! ! D27 D(9,6,7,11) -0.0285 calculate D2E/DX2 analytically ! ! D28 D(9,6,7,16) 116.9677 calculate D2E/DX2 analytically ! ! D29 D(18,6,7,10) 126.1771 calculate D2E/DX2 analytically ! ! D30 D(18,6,7,11) -117.0297 calculate D2E/DX2 analytically ! ! D31 D(18,6,7,16) -0.0335 calculate D2E/DX2 analytically ! ! D32 D(7,6,8,2) 82.4512 calculate D2E/DX2 analytically ! ! D33 D(7,6,8,4) 104.1309 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,22) 84.963 calculate D2E/DX2 analytically ! ! D35 D(9,6,8,2) -159.3816 calculate D2E/DX2 analytically ! ! D36 D(9,6,8,4) -137.7019 calculate D2E/DX2 analytically ! ! D37 D(9,6,8,22) -156.8698 calculate D2E/DX2 analytically ! ! D38 D(18,6,8,2) -44.3961 calculate D2E/DX2 analytically ! ! D39 D(18,6,8,4) -22.7164 calculate D2E/DX2 analytically ! ! D40 D(18,6,8,22) -41.8843 calculate D2E/DX2 analytically ! ! D41 D(7,6,18,14) 32.8713 calculate D2E/DX2 analytically ! ! D42 D(7,6,18,19) -170.5319 calculate D2E/DX2 analytically ! ! D43 D(7,6,18,22) -66.9769 calculate D2E/DX2 analytically ! ! D44 D(7,6,18,23) -72.9513 calculate D2E/DX2 analytically ! ! D45 D(8,6,18,14) 159.2173 calculate D2E/DX2 analytically ! ! D46 D(8,6,18,19) -44.1859 calculate D2E/DX2 analytically ! ! D47 D(8,6,18,22) 59.3692 calculate D2E/DX2 analytically ! ! D48 D(8,6,18,23) 53.3947 calculate D2E/DX2 analytically ! ! D49 D(9,6,18,14) -85.6312 calculate D2E/DX2 analytically ! ! D50 D(9,6,18,19) 70.9656 calculate D2E/DX2 analytically ! ! D51 D(9,6,18,22) 174.5206 calculate D2E/DX2 analytically ! ! D52 D(9,6,18,23) 168.5462 calculate D2E/DX2 analytically ! ! D53 D(6,7,16,12) -32.8248 calculate D2E/DX2 analytically ! ! D54 D(6,7,16,17) 170.5721 calculate D2E/DX2 analytically ! ! D55 D(6,7,16,20) 67.0222 calculate D2E/DX2 analytically ! ! D56 D(6,7,16,21) 72.9564 calculate D2E/DX2 analytically ! ! D57 D(10,7,16,12) -159.1744 calculate D2E/DX2 analytically ! ! D58 D(10,7,16,17) 44.2225 calculate D2E/DX2 analytically ! ! D59 D(10,7,16,20) -59.3274 calculate D2E/DX2 analytically ! ! D60 D(10,7,16,21) -53.3932 calculate D2E/DX2 analytically ! ! D61 D(11,7,16,12) 85.6726 calculate D2E/DX2 analytically ! ! D62 D(11,7,16,17) -70.9305 calculate D2E/DX2 analytically ! ! D63 D(11,7,16,20) -174.4805 calculate D2E/DX2 analytically ! ! D64 D(11,7,16,21) -168.5462 calculate D2E/DX2 analytically ! ! D65 D(4,8,22,18) -124.2123 calculate D2E/DX2 analytically ! ! D66 D(4,8,22,19) -93.7912 calculate D2E/DX2 analytically ! ! D67 D(4,8,22,20) 130.8295 calculate D2E/DX2 analytically ! ! D68 D(4,8,22,23) -77.8127 calculate D2E/DX2 analytically ! ! D69 D(6,8,22,18) 35.1632 calculate D2E/DX2 analytically ! ! D70 D(6,8,22,19) 65.5842 calculate D2E/DX2 analytically ! ! D71 D(6,8,22,20) -69.795 calculate D2E/DX2 analytically ! ! D72 D(6,8,22,23) 81.5627 calculate D2E/DX2 analytically ! ! D73 D(13,12,14,15) -0.0062 calculate D2E/DX2 analytically ! ! D74 D(13,12,14,18) -165.8312 calculate D2E/DX2 analytically ! ! D75 D(16,12,14,15) 165.8122 calculate D2E/DX2 analytically ! ! D76 D(16,12,14,18) -0.0129 calculate D2E/DX2 analytically ! ! D77 D(13,12,16,7) -159.3552 calculate D2E/DX2 analytically ! ! D78 D(13,12,16,17) -3.7144 calculate D2E/DX2 analytically ! ! D79 D(13,12,16,20) 98.2597 calculate D2E/DX2 analytically ! ! D80 D(13,12,16,21) 74.5522 calculate D2E/DX2 analytically ! ! D81 D(14,12,16,7) 34.9284 calculate D2E/DX2 analytically ! ! D82 D(14,12,16,17) -169.4308 calculate D2E/DX2 analytically ! ! D83 D(14,12,16,20) -67.4567 calculate D2E/DX2 analytically ! ! D84 D(14,12,16,21) -91.1641 calculate D2E/DX2 analytically ! ! D85 D(12,14,18,6) -34.9258 calculate D2E/DX2 analytically ! ! D86 D(12,14,18,19) 169.4373 calculate D2E/DX2 analytically ! ! D87 D(12,14,18,22) 67.4486 calculate D2E/DX2 analytically ! ! D88 D(12,14,18,23) 91.1691 calculate D2E/DX2 analytically ! ! D89 D(15,14,18,6) 159.3515 calculate D2E/DX2 analytically ! ! D90 D(15,14,18,19) 3.7146 calculate D2E/DX2 analytically ! ! D91 D(15,14,18,22) -98.2741 calculate D2E/DX2 analytically ! ! D92 D(15,14,18,23) -74.5537 calculate D2E/DX2 analytically ! ! D93 D(7,16,20,1) 48.2253 calculate D2E/DX2 analytically ! ! D94 D(7,16,20,22) -62.912 calculate D2E/DX2 analytically ! ! D95 D(12,16,20,1) 169.0315 calculate D2E/DX2 analytically ! ! D96 D(12,16,20,22) 57.8942 calculate D2E/DX2 analytically ! ! D97 D(6,18,22,2) -48.1486 calculate D2E/DX2 analytically ! ! D98 D(6,18,22,8) -23.7163 calculate D2E/DX2 analytically ! ! D99 D(6,18,22,20) 63.0015 calculate D2E/DX2 analytically ! ! D100 D(14,18,22,2) -168.9463 calculate D2E/DX2 analytically ! ! D101 D(14,18,22,8) -144.514 calculate D2E/DX2 analytically ! ! D102 D(14,18,22,20) -57.7961 calculate D2E/DX2 analytically ! ! D103 D(1,20,22,2) -0.0134 calculate D2E/DX2 analytically ! ! D104 D(1,20,22,8) -55.7035 calculate D2E/DX2 analytically ! ! D105 D(1,20,22,18) -102.9378 calculate D2E/DX2 analytically ! ! D106 D(1,20,22,19) -103.4771 calculate D2E/DX2 analytically ! ! D107 D(1,20,22,23) 152.9596 calculate D2E/DX2 analytically ! ! D108 D(16,20,22,2) 102.8708 calculate D2E/DX2 analytically ! ! D109 D(16,20,22,8) 47.1807 calculate D2E/DX2 analytically ! ! D110 D(16,20,22,18) -0.0536 calculate D2E/DX2 analytically ! ! D111 D(16,20,22,19) -0.5929 calculate D2E/DX2 analytically ! ! D112 D(16,20,22,23) -104.1562 calculate D2E/DX2 analytically ! ! D113 D(17,20,22,2) 103.358 calculate D2E/DX2 analytically ! ! D114 D(17,20,22,8) 47.6678 calculate D2E/DX2 analytically ! ! D115 D(17,20,22,18) 0.4335 calculate D2E/DX2 analytically ! ! D116 D(17,20,22,19) -0.1058 calculate D2E/DX2 analytically ! ! D117 D(17,20,22,23) -103.6691 calculate D2E/DX2 analytically ! ! D118 D(21,20,22,2) -152.9936 calculate D2E/DX2 analytically ! ! D119 D(21,20,22,8) 151.3162 calculate D2E/DX2 analytically ! ! D120 D(21,20,22,18) 104.082 calculate D2E/DX2 analytically ! ! D121 D(21,20,22,19) 103.5427 calculate D2E/DX2 analytically ! ! D122 D(21,20,22,23) -0.0206 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.979894 -0.491229 2.722756 2 6 0 2.112577 1.725268 3.278779 3 8 0 1.637480 0.806823 2.341647 4 8 0 1.855412 2.886714 3.216653 5 8 0 1.595924 -1.449683 2.128801 6 6 0 4.730716 1.510688 2.011986 7 6 0 4.639453 0.001596 1.632406 8 1 0 3.878518 2.064829 1.650152 9 1 0 5.600073 1.937160 1.523032 10 1 0 3.740397 -0.215813 1.076881 11 1 0 5.468181 -0.239200 0.975167 12 6 0 5.586952 -0.537667 3.879897 13 1 0 5.960762 -1.275896 4.563221 14 6 0 5.668249 0.815407 4.220409 15 1 0 6.103221 1.096502 5.160319 16 6 0 4.781663 -0.912607 2.836865 17 1 0 4.571583 -1.951896 2.666015 18 6 0 4.940440 1.726121 3.500780 19 1 0 4.853819 2.739250 3.846440 20 6 0 2.864976 -0.367624 3.904254 21 1 0 2.985130 -1.194475 4.561960 22 6 0 2.944400 0.961970 4.237900 23 1 0 3.137570 1.362752 5.203641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289022 0.000000 3 O 1.395504 1.395519 0.000000 4 O 3.416128 1.191197 2.266953 0.000000 5 O 1.191154 3.416093 2.266903 4.478291 0.000000 6 C 3.475614 2.916413 3.189391 3.407645 4.313278 7 C 2.916332 3.473714 3.187986 4.310989 3.408180 8 H 3.359864 2.426165 2.661390 2.687448 4.217954 9 H 4.521295 3.910265 4.201182 4.218114 5.279287 10 H 2.425723 3.356479 2.658511 4.213961 2.688446 11 H 3.909697 4.519495 4.199488 5.277091 4.217881 12 C 3.788403 4.189690 4.446594 5.107903 4.452686 13 H 4.455370 5.046315 5.288088 5.999538 5.000841 14 C 4.189776 3.789105 4.447124 4.453713 5.107767 15 H 5.046230 4.456544 5.288825 5.002657 5.999074 16 C 2.835576 3.778583 3.617674 4.810615 3.307376 17 H 2.975504 4.465840 4.040385 5.576104 3.065186 18 C 3.779788 2.836564 3.619149 3.308338 4.811844 19 H 4.467449 2.977383 4.042711 3.067380 5.577752 20 C 1.481414 2.310307 2.308206 3.476021 2.435894 21 H 2.210820 3.306478 3.278894 4.443221 2.813411 22 C 2.310351 1.481373 2.308222 2.435873 3.476026 23 H 3.306395 2.210684 3.278771 2.813274 4.443096 6 7 8 9 10 6 C 0.000000 7 C 1.558771 0.000000 8 H 1.078998 2.199151 0.000000 9 H 1.084774 2.163599 1.730956 0.000000 10 H 2.199081 1.078970 2.355641 2.879711 0.000000 11 H 2.163551 1.084775 2.879441 2.248131 1.730932 12 C 2.901377 2.497954 3.829294 3.417565 3.371981 13 H 3.973268 3.459410 4.897157 4.438082 4.267126 14 C 2.497902 2.901459 3.372003 2.922125 3.829072 15 H 3.459382 3.973362 4.267111 3.766925 4.896895 16 C 2.560348 1.518787 3.330027 3.243012 2.160394 17 H 3.527403 2.211128 4.200762 4.181980 2.496038 18 C 1.518849 2.560352 2.160376 2.095504 3.329639 19 H 2.211276 3.527413 2.495944 2.568748 4.200305 20 C 3.254186 2.906267 3.467718 4.296860 2.963689 21 H 4.106988 3.570666 4.460922 5.087253 3.697836 22 C 2.906322 3.253325 2.964003 3.920982 3.465953 23 H 3.570247 4.106351 3.697188 4.465506 4.459307 11 12 13 14 15 11 H 0.000000 12 C 2.922438 0.000000 13 H 3.767162 1.073148 0.000000 14 C 3.418160 1.397630 2.139307 0.000000 15 H 4.438792 2.139281 2.450528 1.073148 0.000000 16 C 2.095401 1.370031 2.121923 2.384588 3.343871 17 H 2.568304 2.122387 2.446668 3.358092 4.226133 18 C 3.243412 2.384627 3.343941 1.370026 2.121922 19 H 4.182441 3.358093 4.226167 2.122338 2.446611 20 C 3.920807 2.727391 3.292884 3.059061 3.769297 21 H 4.465779 2.768770 2.976746 3.369779 3.915240 22 C 4.296243 3.059438 3.769922 2.727844 3.293495 23 H 5.087041 3.370959 3.917015 2.769596 2.977894 16 17 18 19 20 16 C 0.000000 17 H 1.073986 0.000000 18 C 2.725597 3.789552 0.000000 19 H 3.789526 4.845608 1.073971 0.000000 20 C 2.260534 2.637360 2.975586 3.689377 0.000000 21 H 2.506578 2.585561 3.671407 4.413407 1.063342 22 C 2.975310 3.689060 2.260851 2.637772 1.373116 23 H 3.671774 4.413936 2.506414 2.585005 2.181035 21 22 23 21 H 0.000000 22 C 2.181039 0.000000 23 H 2.640910 1.063295 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.438298 1.144170 -0.205002 2 6 0 -1.437365 -1.144852 -0.205226 3 8 0 -1.967259 -0.000606 0.392593 4 8 0 -1.816069 -2.239683 0.072045 5 8 0 -1.817808 2.238608 0.072537 6 6 0 0.942219 -0.780308 1.441029 7 6 0 0.940506 0.778462 1.441979 8 1 0 -0.009296 -1.180020 1.755810 9 1 0 1.671265 -1.124662 2.166732 10 1 0 -0.012016 1.175619 1.756851 11 1 0 1.668450 1.123466 2.168481 12 6 0 2.297151 0.700542 -0.654021 13 1 0 2.851136 1.228027 -1.406688 14 6 0 2.298194 -0.697087 -0.655139 15 1 0 2.852897 -1.222500 -1.408725 16 6 0 1.371411 1.363190 0.108140 17 1 0 1.240833 2.423186 -0.005009 18 6 0 1.373653 -1.362406 0.106139 19 1 0 1.244799 -2.422418 -0.008681 20 6 0 -0.386162 0.686702 -1.142188 21 1 0 -0.076418 1.320833 -1.937571 22 6 0 -0.385748 -0.686414 -1.142457 23 1 0 -0.075937 -1.320077 -1.938123 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022507 0.9009349 0.6866151 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 824.2962493206 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 checkpoint file: H:\3rdyearlabsmod3\Diels_Alder\Exo\Exo_TS_HF_3_21G_opt_freq.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) = -605.603591222 A.U. after 1 cycles Convg = 0.1138D-08 -V/T = 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=45485437. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 4.75D+01 4.34D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 4.47D+00 4.54D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 4.33D-01 2.61D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 5.24D-02 9.51D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 1.18D-02 4.95D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 1.20D-03 9.79D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 1.73D-04 2.95D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 1.50D-05 9.83D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 1.11D-06 3.52D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 1.32D-07 1.14D-04. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 6.62D-09 1.69D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 1.65D-10 2.78D-06. 2 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.26D-11 6.45D-07. 2 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 5.42D-13 2.44D-07. 1 vectors produced by pass 14 Test12= 1.41D-13 3.33D-08 XBig12= 2.04D-14 4.11D-08. Inverted reduced A of dimension 41 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=45485920. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.32D-01 9.80D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.78D-02 4.98D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.37D-04 3.10D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 6.25D-06 3.68D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 5.25D-08 2.60D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 4.17D-10 2.69D-06. 65 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 2.85D-12 2.33D-07. 11 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.33D-14 1.11D-08. Inverted reduced A of dimension 472 with in-core refinement. Isotropic polarizability for W= 0.000000 96.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -20.52372 -20.47533 -20.47483 -11.35483 -11.35391 Alpha occ. eigenvalues -- -11.22300 -11.22230 -11.22168 -11.22132 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19402 -11.19366 -1.50656 -1.44277 Alpha occ. eigenvalues -- -1.39049 -1.17841 -1.11762 -1.04656 -1.04307 Alpha occ. eigenvalues -- -0.94136 -0.87698 -0.84842 -0.83772 -0.79471 Alpha occ. eigenvalues -- -0.73202 -0.70684 -0.69604 -0.69207 -0.65793 Alpha occ. eigenvalues -- -0.63646 -0.63098 -0.61805 -0.61489 -0.60936 Alpha occ. eigenvalues -- -0.57840 -0.57401 -0.57259 -0.51824 -0.51783 Alpha occ. eigenvalues -- -0.49786 -0.48473 -0.47217 -0.46048 -0.44077 Alpha occ. eigenvalues -- -0.35524 -0.32325 Alpha virt. eigenvalues -- 0.05807 0.09590 0.21746 0.22486 0.23860 Alpha virt. eigenvalues -- 0.27485 0.28345 0.28733 0.30202 0.30689 Alpha virt. eigenvalues -- 0.33303 0.33926 0.35537 0.36077 0.38317 Alpha virt. eigenvalues -- 0.38937 0.40578 0.41114 0.42104 0.44816 Alpha virt. eigenvalues -- 0.47681 0.49056 0.56542 0.57762 0.64788 Alpha virt. eigenvalues -- 0.67557 0.68334 0.72615 0.83610 0.88140 Alpha virt. eigenvalues -- 0.89027 0.90479 0.93511 0.94383 0.98049 Alpha virt. eigenvalues -- 0.98420 1.00144 1.01704 1.03184 1.03627 Alpha virt. eigenvalues -- 1.07183 1.07854 1.07982 1.10521 1.11755 Alpha virt. eigenvalues -- 1.13160 1.16325 1.18562 1.21674 1.23286 Alpha virt. eigenvalues -- 1.26238 1.26631 1.29433 1.29751 1.30149 Alpha virt. eigenvalues -- 1.32037 1.33761 1.34172 1.35386 1.38443 Alpha virt. eigenvalues -- 1.40047 1.42167 1.43183 1.50877 1.54295 Alpha virt. eigenvalues -- 1.60818 1.64329 1.70219 1.76960 1.77252 Alpha virt. eigenvalues -- 1.82423 1.88871 1.90565 1.93186 1.93626 Alpha virt. eigenvalues -- 1.96263 1.96586 2.00682 2.02863 2.09144 Alpha virt. eigenvalues -- 2.14252 2.16492 2.32320 2.43097 2.51575 Alpha virt. eigenvalues -- 2.64000 3.29742 3.57298 3.74203 3.96337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.406676 -0.082160 0.185047 -0.001272 0.565281 0.002130 2 C -0.082160 4.406641 0.185134 0.565207 -0.001273 -0.018078 3 O 0.185047 0.185134 8.640042 -0.045007 -0.045014 0.000843 4 O -0.001272 0.565207 -0.045007 8.142195 -0.000001 -0.002750 5 O 0.565281 -0.001273 -0.045014 -0.000001 8.142114 0.000035 6 C 0.002130 -0.018078 0.000843 -0.002750 0.000035 5.494885 7 C -0.018053 0.002127 0.000846 0.000035 -0.002741 0.219265 8 H -0.000182 0.002844 0.000571 0.003024 -0.000009 0.380058 9 H 0.000004 0.000034 0.000026 -0.000020 0.000000 0.396854 10 H 0.002816 -0.000186 0.000605 -0.000009 0.002991 -0.032884 11 H 0.000034 0.000004 0.000026 0.000000 -0.000020 -0.043396 12 C 0.000024 0.000285 -0.000014 0.000002 0.000031 0.009933 13 H -0.000020 0.000002 0.000000 0.000000 0.000000 -0.000001 14 C 0.000286 0.000028 -0.000014 0.000030 0.000002 -0.105619 15 H 0.000002 -0.000020 0.000000 0.000000 0.000000 0.001921 16 C -0.005715 0.001199 -0.000445 0.000001 -0.000240 -0.063640 17 H 0.000764 -0.000021 0.000022 0.000000 0.001414 0.002204 18 C 0.001197 -0.005656 -0.000439 -0.000235 0.000001 0.263987 19 H -0.000021 0.000759 0.000022 0.001401 0.000000 -0.033026 20 C 0.145160 -0.075641 -0.104357 0.003662 -0.082109 -0.002598 21 H -0.025837 0.002258 0.001394 -0.000003 -0.000911 0.000012 22 C -0.075599 0.145213 -0.104382 -0.082099 0.003663 -0.015571 23 H 0.002257 -0.025851 0.001395 -0.000911 -0.000003 0.000205 7 8 9 10 11 12 1 C -0.018053 -0.000182 0.000004 0.002816 0.000034 0.000024 2 C 0.002127 0.002844 0.000034 -0.000186 0.000004 0.000285 3 O 0.000846 0.000571 0.000026 0.000605 0.000026 -0.000014 4 O 0.000035 0.003024 -0.000020 -0.000009 0.000000 0.000002 5 O -0.002741 -0.000009 0.000000 0.002991 -0.000020 0.000031 6 C 0.219265 0.380058 0.396854 -0.032884 -0.043396 0.009933 7 C 5.494976 -0.032877 -0.043396 0.380069 0.396831 -0.105591 8 H -0.032877 0.457534 -0.025167 -0.004043 0.001857 -0.000265 9 H -0.043396 -0.025167 0.472116 0.001860 -0.006037 0.000168 10 H 0.380069 -0.004043 0.001860 0.457486 -0.025157 0.003844 11 H 0.396831 0.001857 -0.006037 -0.025157 0.472115 -0.001968 12 C -0.105591 -0.000265 0.000168 0.003844 -0.001968 5.267093 13 H 0.001921 0.000001 -0.000006 -0.000026 -0.000026 0.404823 14 C 0.009932 0.003847 -0.001973 -0.000265 0.000165 0.422000 15 H -0.000001 -0.000026 -0.000026 0.000001 -0.000006 -0.034947 16 C 0.263933 0.002907 0.003718 -0.042829 -0.053582 0.441527 17 H -0.033043 -0.000038 -0.000021 -0.000600 -0.000872 -0.036356 18 C -0.063636 -0.042830 -0.053584 0.002906 0.003718 -0.103371 19 H 0.002203 -0.000603 -0.000867 -0.000038 -0.000021 0.003161 20 C -0.015592 0.000569 -0.000019 -0.004776 0.001202 -0.026820 21 H 0.000206 -0.000008 0.000001 0.000034 0.000001 -0.005097 22 C -0.002613 -0.004772 0.001202 0.000574 -0.000019 -0.030585 23 H 0.000012 0.000035 0.000001 -0.000008 0.000001 -0.000015 13 14 15 16 17 18 1 C -0.000020 0.000286 0.000002 -0.005715 0.000764 0.001197 2 C 0.000002 0.000028 -0.000020 0.001199 -0.000021 -0.005656 3 O 0.000000 -0.000014 0.000000 -0.000445 0.000022 -0.000439 4 O 0.000000 0.000030 0.000000 0.000001 0.000000 -0.000235 5 O 0.000000 0.000002 0.000000 -0.000240 0.001414 0.000001 6 C -0.000001 -0.105619 0.001921 -0.063640 0.002204 0.263987 7 C 0.001921 0.009932 -0.000001 0.263933 -0.033043 -0.063636 8 H 0.000001 0.003847 -0.000026 0.002907 -0.000038 -0.042830 9 H -0.000006 -0.001973 -0.000026 0.003718 -0.000021 -0.053584 10 H -0.000026 -0.000265 0.000001 -0.042829 -0.000600 0.002906 11 H -0.000026 0.000165 -0.000006 -0.053582 -0.000872 0.003718 12 C 0.404823 0.422000 -0.034947 0.441527 -0.036356 -0.103371 13 H 0.422443 -0.034940 -0.001635 -0.036919 -0.002020 0.002527 14 C -0.034940 5.267131 0.404822 -0.103391 0.003161 0.441547 15 H -0.001635 0.404822 0.422459 0.002528 -0.000032 -0.036915 16 C -0.036919 -0.103391 0.002528 5.466384 0.397101 -0.041936 17 H -0.002020 0.003161 -0.000032 0.397101 0.415077 0.000028 18 C 0.002527 0.441547 -0.036915 -0.041936 0.000028 5.466084 19 H -0.000032 -0.036382 -0.002021 0.000027 0.000001 0.397141 20 C 0.000892 -0.030611 -0.000005 0.046095 -0.009926 -0.019620 21 H 0.000138 -0.000015 0.000000 -0.009598 0.000216 0.000603 22 C -0.000005 -0.026777 0.000893 -0.019641 0.000446 0.046072 23 H 0.000000 -0.005090 0.000138 0.000603 -0.000007 -0.009589 19 20 21 22 23 1 C -0.000021 0.145160 -0.025837 -0.075599 0.002257 2 C 0.000759 -0.075641 0.002258 0.145213 -0.025851 3 O 0.000022 -0.104357 0.001394 -0.104382 0.001395 4 O 0.001401 0.003662 -0.000003 -0.082099 -0.000911 5 O 0.000000 -0.082109 -0.000911 0.003663 -0.000003 6 C -0.033026 -0.002598 0.000012 -0.015571 0.000205 7 C 0.002203 -0.015592 0.000206 -0.002613 0.000012 8 H -0.000603 0.000569 -0.000008 -0.004772 0.000035 9 H -0.000867 -0.000019 0.000001 0.001202 0.000001 10 H -0.000038 -0.004776 0.000034 0.000574 -0.000008 11 H -0.000021 0.001202 0.000001 -0.000019 0.000001 12 C 0.003161 -0.026820 -0.005097 -0.030585 -0.000015 13 H -0.000032 0.000892 0.000138 -0.000005 0.000000 14 C -0.036382 -0.030611 -0.000015 -0.026777 -0.005090 15 H -0.002021 -0.000005 0.000000 0.000893 0.000138 16 C 0.000027 0.046095 -0.009598 -0.019641 0.000603 17 H 0.000001 -0.009926 0.000216 0.000446 -0.000007 18 C 0.397141 -0.019620 0.000603 0.046072 -0.009589 19 H 0.415108 0.000444 -0.000007 -0.009901 0.000216 20 C 0.000444 5.966896 0.395171 0.187435 -0.024586 21 H -0.000007 0.395171 0.378463 -0.024583 -0.000122 22 C -0.009901 0.187435 -0.024583 5.966721 0.395174 23 H 0.000216 -0.024586 -0.000122 0.395174 0.378454 Mulliken atomic charges: 1 1 C 0.897181 2 C 0.897150 3 O -0.716303 4 O -0.583248 5 O -0.583210 6 C -0.454769 7 C -0.454815 8 H 0.257576 9 H 0.255131 10 H 0.257635 11 H 0.255149 12 C -0.207861 13 H 0.242881 14 C -0.207875 15 H 0.242870 16 C -0.248089 17 H 0.262501 18 C -0.247999 19 H 0.262438 20 C -0.350868 21 H 0.287682 22 C -0.350847 23 H 0.287691 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.897181 2 C 0.897150 3 O -0.716303 4 O -0.583248 5 O -0.583210 6 C 0.057937 7 C 0.057969 12 C 0.035020 14 C 0.034995 16 C 0.014412 18 C 0.014439 20 C -0.063186 22 C -0.063156 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.222269 2 C 1.222291 3 O -0.869339 4 O -0.765554 5 O -0.765526 6 C 0.049091 7 C 0.049016 8 H 0.028672 9 H 0.008245 10 H 0.028727 11 H 0.008284 12 C -0.094144 13 H 0.058620 14 C -0.094425 15 H 0.058600 16 C -0.059807 17 H 0.038265 18 C -0.059464 19 H 0.038184 20 C -0.090070 21 H 0.039237 22 C -0.090439 23 H 0.039268 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.222269 2 C 1.222291 3 O -0.869339 4 O -0.765554 5 O -0.765526 6 C 0.086008 7 C 0.086027 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.035524 13 H 0.000000 14 C -0.035825 15 H 0.000000 16 C -0.021542 17 H 0.000000 18 C -0.021280 19 H 0.000000 20 C -0.050833 21 H 0.000000 22 C -0.051171 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1847.4413 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5114 Y= 0.0027 Z= -2.2074 Tot= 5.9370 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0090 YY= -84.6386 ZZ= -70.1060 XY= -0.0006 XZ= 2.0899 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7578 YY= -4.3874 ZZ= 10.1452 XY= -0.0006 XZ= 2.0899 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5769 YYY= 0.0329 ZZZ= 1.6709 XYY= 30.7256 XXY= -0.0226 XXZ= -14.3758 XZZ= 0.5407 YZZ= -0.0019 YYZ= -5.9670 XYZ= -0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.5377 YYYY= -857.6322 ZZZZ= -408.7474 XXXY= 0.0387 XXXZ= -12.8912 YYYX= -0.0260 YYYZ= -0.0052 ZZZX= -7.5787 ZZZY= 0.0095 XXYY= -375.4101 XXZZ= -245.9127 YYZZ= -186.0761 XXYZ= -0.0248 YYXZ= -0.9413 ZZXY= -0.0017 N-N= 8.242962493206D+02 E-N=-3.065713811950D+03 KE= 6.044423730153D+02 Exact polarizability: 102.626 -0.001 111.381 -5.203 0.005 74.907 Approx polarizability: 99.852 -0.001 122.585 -7.898 0.012 70.676 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -647.4762 -1.9219 -1.4087 -0.0009 -0.0008 -0.0007 Low frequencies --- 1.0398 42.3891 131.4367 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -647.4762 42.3890 131.4367 Red. masses -- 7.8762 4.4545 6.9189 Frc consts -- 1.9454 0.0047 0.0704 IR Inten -- 67.5116 0.5151 0.0050 Raman Activ -- 122.9836 0.4899 3.1655 Depolar (P) -- 0.5616 0.7500 0.7500 Depolar (U) -- 0.7193 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 0.00 0.05 -0.08 0.11 -0.06 0.02 2 6 -0.03 0.01 0.00 0.00 0.05 0.08 -0.11 -0.06 -0.02 3 8 -0.01 0.00 0.03 0.00 0.09 0.00 0.00 0.00 0.00 4 8 0.02 0.00 0.00 0.01 0.07 0.18 -0.32 -0.01 -0.11 5 8 0.02 0.00 0.00 -0.01 0.07 -0.18 0.32 -0.01 0.11 6 6 0.01 0.00 0.00 0.11 -0.19 -0.05 0.04 0.03 0.01 7 6 0.01 0.00 0.00 -0.11 -0.19 0.05 -0.04 0.03 -0.01 8 1 -0.02 -0.01 -0.10 0.18 -0.34 -0.03 0.03 -0.01 -0.07 9 1 -0.10 0.03 0.13 0.19 -0.14 -0.11 -0.01 0.08 0.09 10 1 -0.02 0.01 -0.10 -0.18 -0.35 0.02 -0.03 -0.01 0.07 11 1 -0.10 -0.03 0.13 -0.19 -0.14 0.11 0.01 0.08 -0.09 12 6 -0.04 0.10 0.04 -0.05 0.09 0.07 -0.10 0.14 -0.04 13 1 -0.21 0.00 -0.15 -0.07 0.19 0.12 -0.18 0.18 -0.07 14 6 -0.04 -0.10 0.04 0.05 0.09 -0.07 0.10 0.14 0.04 15 1 -0.21 0.00 -0.15 0.07 0.19 -0.12 0.18 0.18 0.07 16 6 0.33 0.09 0.17 -0.11 -0.04 0.11 -0.19 0.04 -0.06 17 1 0.13 0.06 0.07 -0.17 -0.04 0.20 -0.35 0.02 -0.09 18 6 0.33 -0.09 0.17 0.11 -0.04 -0.11 0.19 0.04 0.06 19 1 0.13 -0.06 0.07 0.17 -0.04 -0.20 0.35 0.02 0.09 20 6 -0.29 -0.11 -0.23 0.02 -0.02 -0.03 0.02 -0.15 -0.04 21 1 0.21 0.04 0.10 0.05 -0.07 -0.04 0.00 -0.20 -0.08 22 6 -0.29 0.11 -0.23 -0.02 -0.02 0.03 -0.02 -0.15 0.04 23 1 0.21 -0.04 0.10 -0.05 -0.07 0.04 0.00 -0.20 0.08 4 5 6 A A A Frequencies -- 155.0464 192.6117 230.1204 Red. masses -- 8.9815 13.6555 5.5484 Frc consts -- 0.1272 0.2985 0.1731 IR Inten -- 6.3333 0.2323 0.8700 Raman Activ -- 1.5742 0.1577 2.1992 Depolar (P) -- 0.4317 0.7496 0.7500 Depolar (U) -- 0.6031 0.8569 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.01 -0.03 0.13 -0.01 0.04 0.04 -0.07 -0.07 2 6 0.12 -0.01 -0.03 0.12 0.01 0.04 -0.04 -0.07 0.06 3 8 0.11 0.00 -0.04 0.60 0.00 0.50 0.00 -0.05 0.00 4 8 0.33 -0.02 0.20 -0.15 0.04 -0.23 -0.10 -0.05 0.06 5 8 0.33 0.02 0.19 -0.15 -0.04 -0.23 0.10 -0.05 -0.06 6 6 -0.23 0.00 -0.03 -0.12 0.00 0.00 -0.08 0.05 -0.09 7 6 -0.23 0.00 -0.03 -0.12 0.00 0.00 0.08 0.05 0.09 8 1 -0.22 -0.02 -0.04 -0.12 0.02 0.01 -0.09 0.13 -0.04 9 1 -0.24 0.01 -0.02 -0.12 0.00 0.00 -0.05 -0.10 -0.20 10 1 -0.22 0.02 -0.04 -0.12 -0.02 0.01 0.09 0.13 0.04 11 1 -0.24 -0.01 -0.02 -0.12 -0.01 0.00 0.05 -0.10 0.20 12 6 -0.12 0.00 0.05 -0.07 0.00 0.03 0.10 0.10 0.09 13 1 -0.07 0.00 0.08 -0.05 0.00 0.04 0.16 0.12 0.15 14 6 -0.12 0.00 0.05 -0.07 0.00 0.03 -0.10 0.10 -0.09 15 1 -0.07 0.00 0.08 -0.05 0.00 0.04 -0.16 0.12 -0.15 16 6 -0.18 0.00 -0.02 -0.08 0.00 0.01 0.23 0.13 0.19 17 1 -0.20 -0.01 -0.04 -0.08 0.00 0.01 0.25 0.14 0.23 18 6 -0.18 0.00 -0.02 -0.08 0.00 0.01 -0.23 0.13 -0.19 19 1 -0.20 0.01 -0.04 -0.07 0.00 0.00 -0.25 0.14 -0.22 20 6 -0.05 0.00 -0.19 -0.02 0.00 -0.10 -0.04 -0.12 -0.06 21 1 -0.05 0.02 -0.17 -0.09 0.00 -0.13 0.08 -0.15 -0.02 22 6 -0.05 0.00 -0.19 -0.02 0.00 -0.10 0.04 -0.12 0.06 23 1 -0.05 -0.02 -0.17 -0.09 0.00 -0.13 -0.08 -0.15 0.02 7 8 9 A A A Frequencies -- 263.2532 265.2095 403.2760 Red. masses -- 1.9069 3.7360 3.4711 Frc consts -- 0.0779 0.1548 0.3326 IR Inten -- 0.0175 3.6734 5.7755 Raman Activ -- 0.7935 4.9238 12.1964 Depolar (P) -- 0.7500 0.7459 0.4465 Depolar (U) -- 0.8571 0.8545 0.6173 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.03 0.00 0.05 -0.03 0.00 -0.06 2 6 0.00 0.00 0.00 -0.03 0.00 0.05 -0.03 0.00 -0.06 3 8 0.00 -0.01 0.00 -0.01 0.00 0.05 0.05 0.00 -0.04 4 8 -0.02 0.00 -0.05 -0.05 0.01 0.07 -0.06 0.04 0.07 5 8 0.03 0.00 0.04 -0.05 -0.02 0.07 -0.06 -0.04 0.07 6 6 0.16 0.03 0.06 -0.13 0.00 -0.16 0.15 -0.01 0.05 7 6 -0.16 0.03 -0.05 -0.14 0.00 -0.16 0.15 0.01 0.05 8 1 0.31 -0.12 0.30 -0.15 -0.02 -0.26 0.20 0.00 0.25 9 1 0.42 0.23 -0.11 -0.22 0.03 -0.06 0.32 -0.01 -0.13 10 1 -0.30 -0.13 -0.29 -0.18 0.01 -0.29 0.20 0.00 0.25 11 1 -0.41 0.23 0.11 -0.26 -0.01 -0.05 0.32 0.01 -0.13 12 6 0.04 -0.04 0.04 0.21 0.00 0.08 0.08 0.00 0.13 13 1 0.10 -0.04 0.08 0.39 0.00 0.21 0.21 -0.01 0.22 14 6 -0.05 -0.04 -0.04 0.20 0.00 0.07 0.08 0.00 0.13 15 1 -0.12 -0.04 -0.09 0.38 -0.01 0.20 0.21 0.01 0.22 16 6 0.04 0.00 0.01 0.07 0.00 -0.09 -0.10 -0.02 -0.04 17 1 0.10 0.01 -0.01 0.11 0.01 -0.11 -0.16 -0.03 -0.08 18 6 -0.05 0.00 0.00 0.06 0.00 -0.09 -0.10 0.02 -0.04 19 1 -0.11 0.01 0.01 0.10 -0.01 -0.11 -0.16 0.03 -0.08 20 6 -0.01 0.00 -0.02 -0.03 0.00 0.02 -0.09 0.01 -0.15 21 1 0.00 0.00 -0.01 -0.05 0.00 0.00 -0.10 0.00 -0.17 22 6 0.02 0.00 0.02 -0.03 0.00 0.02 -0.09 -0.01 -0.15 23 1 0.00 0.00 0.01 -0.05 0.00 0.01 -0.10 0.00 -0.17 10 11 12 A A A Frequencies -- 436.1861 483.8053 588.0922 Red. masses -- 8.3179 6.0040 4.1025 Frc consts -- 0.9324 0.8280 0.8360 IR Inten -- 11.0906 0.3516 0.2502 Raman Activ -- 1.5547 10.4232 5.7877 Depolar (P) -- 0.7479 0.7500 0.7500 Depolar (U) -- 0.8557 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 -0.08 0.13 -0.07 0.14 -0.02 0.02 -0.01 2 6 0.07 0.01 -0.08 -0.13 -0.07 -0.14 0.02 0.02 0.01 3 8 0.19 0.00 -0.22 0.00 -0.06 0.00 0.00 0.03 0.00 4 8 -0.22 0.20 0.24 -0.03 -0.04 0.14 0.02 0.02 -0.03 5 8 -0.22 -0.20 0.24 0.03 -0.04 -0.14 -0.02 0.02 0.03 6 6 -0.07 0.01 0.02 0.03 0.11 -0.04 0.03 0.15 -0.16 7 6 -0.07 -0.01 0.02 -0.03 0.11 0.04 -0.03 0.15 0.16 8 1 -0.11 0.00 -0.11 0.06 0.06 -0.03 0.08 0.09 -0.11 9 1 -0.17 -0.01 0.12 0.06 0.12 -0.06 0.09 0.09 -0.25 10 1 -0.11 0.00 -0.11 -0.06 0.06 0.03 -0.08 0.09 0.11 11 1 -0.17 0.01 0.12 -0.06 0.12 0.06 -0.09 0.09 0.25 12 6 -0.07 -0.01 -0.10 0.02 -0.02 0.08 -0.20 -0.14 0.00 13 1 -0.20 0.01 -0.18 0.05 0.03 0.13 -0.47 -0.06 -0.14 14 6 -0.07 0.01 -0.10 -0.02 -0.02 -0.08 0.20 -0.14 0.00 15 1 -0.20 -0.01 -0.18 -0.05 0.03 -0.13 0.47 -0.06 0.14 16 6 0.07 0.00 0.06 -0.05 0.00 0.02 -0.02 -0.03 0.15 17 1 0.15 0.02 0.12 0.03 0.01 -0.03 0.03 -0.05 -0.07 18 6 0.07 0.00 0.06 0.05 0.00 -0.02 0.02 -0.03 -0.15 19 1 0.15 -0.02 0.12 -0.03 0.01 0.03 -0.03 -0.05 0.07 20 6 0.18 0.03 -0.07 0.24 0.04 0.27 -0.02 -0.03 -0.02 21 1 0.23 -0.01 -0.08 0.21 0.19 0.38 0.04 -0.06 -0.02 22 6 0.18 -0.03 -0.07 -0.24 0.04 -0.27 0.02 -0.03 0.02 23 1 0.23 0.01 -0.07 -0.21 0.19 -0.38 -0.04 -0.06 0.02 13 14 15 A A A Frequencies -- 619.4139 635.2705 648.8777 Red. masses -- 3.0792 5.8163 4.5384 Frc consts -- 0.6961 1.3830 1.1258 IR Inten -- 0.5112 0.0776 11.1516 Raman Activ -- 3.9465 16.4121 1.2365 Depolar (P) -- 0.7500 0.2756 0.7500 Depolar (U) -- 0.8571 0.4321 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.06 0.06 -0.05 0.05 0.15 0.09 -0.05 2 6 -0.01 0.05 0.06 0.06 0.05 0.05 -0.15 0.09 0.05 3 8 0.00 0.06 0.00 -0.03 0.00 -0.03 0.00 0.10 0.00 4 8 0.06 -0.01 -0.07 -0.01 0.07 -0.01 0.12 -0.05 -0.09 5 8 -0.06 -0.01 0.07 -0.01 -0.07 -0.02 -0.12 -0.05 0.09 6 6 0.00 0.07 -0.04 0.07 -0.06 -0.20 -0.01 -0.05 0.03 7 6 0.00 0.07 0.04 0.07 0.06 -0.20 0.01 -0.05 -0.03 8 1 -0.07 0.10 -0.22 0.11 0.02 0.05 0.04 -0.07 0.16 9 1 -0.18 0.04 0.12 0.16 0.12 -0.22 0.12 -0.02 -0.08 10 1 0.07 0.10 0.22 0.11 -0.02 0.05 -0.04 -0.07 -0.16 11 1 0.18 0.04 -0.12 0.16 -0.12 -0.22 -0.12 -0.02 0.08 12 6 0.09 -0.04 0.18 -0.15 0.03 0.18 -0.03 0.06 -0.12 13 1 0.28 0.06 0.39 -0.08 -0.20 0.06 -0.13 -0.01 -0.25 14 6 -0.09 -0.04 -0.18 -0.15 -0.04 0.18 0.03 0.06 0.12 15 1 -0.28 0.06 -0.39 -0.08 0.20 0.06 0.13 -0.01 0.25 16 6 -0.12 -0.04 -0.02 -0.03 0.30 -0.02 0.08 0.04 0.00 17 1 -0.02 -0.03 -0.05 -0.10 0.28 -0.14 -0.02 0.03 0.03 18 6 0.12 -0.04 0.02 -0.03 -0.30 -0.02 -0.08 0.04 0.00 19 1 0.02 -0.03 0.05 -0.10 -0.28 -0.14 0.02 0.03 -0.03 20 6 0.05 -0.07 -0.05 0.06 -0.02 0.05 0.20 -0.12 -0.01 21 1 0.11 -0.19 -0.13 0.12 0.00 0.10 0.36 -0.28 -0.08 22 6 -0.05 -0.07 0.05 0.06 0.02 0.05 -0.20 -0.12 0.01 23 1 -0.11 -0.19 0.13 0.12 0.00 0.10 -0.36 -0.28 0.08 16 17 18 A A A Frequencies -- 685.7692 791.5567 810.4043 Red. masses -- 10.5923 8.3407 3.4248 Frc consts -- 2.9349 3.0790 1.3252 IR Inten -- 1.7453 20.7595 3.5221 Raman Activ -- 10.3103 0.4413 5.9731 Depolar (P) -- 0.1273 0.7500 0.3475 Depolar (U) -- 0.2259 0.8571 0.5158 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.36 0.06 -0.13 0.04 0.28 0.20 0.05 0.19 2 6 0.03 0.36 0.06 0.13 0.04 -0.28 0.20 -0.05 0.19 3 8 -0.21 0.00 0.13 0.00 0.03 0.00 -0.04 0.00 -0.13 4 8 0.10 0.39 -0.09 0.08 0.21 -0.01 -0.06 -0.02 -0.04 5 8 0.10 -0.39 -0.09 -0.08 0.21 0.01 -0.06 0.02 -0.04 6 6 -0.02 0.02 0.05 -0.01 0.00 0.01 -0.03 -0.01 0.00 7 6 -0.02 -0.02 0.05 0.01 0.00 -0.01 -0.03 0.01 0.00 8 1 0.00 -0.06 0.04 0.01 -0.01 0.09 0.02 -0.09 0.07 9 1 0.01 -0.01 0.01 0.07 0.01 -0.05 0.04 0.05 -0.04 10 1 0.00 0.06 0.04 -0.01 -0.01 -0.09 0.02 0.09 0.07 11 1 0.01 0.01 0.01 -0.07 0.01 0.05 0.04 -0.05 -0.04 12 6 0.05 0.00 -0.03 0.04 0.03 -0.01 0.05 0.02 0.03 13 1 -0.03 0.06 -0.04 0.07 0.01 -0.01 -0.30 0.00 -0.25 14 6 0.05 0.00 -0.03 -0.04 0.03 0.01 0.05 -0.02 0.03 15 1 -0.03 -0.06 -0.04 -0.06 0.01 0.01 -0.30 0.00 -0.25 16 6 -0.02 -0.11 -0.01 0.04 0.00 0.00 -0.01 -0.06 -0.02 17 1 -0.13 -0.13 -0.05 -0.11 -0.03 -0.06 -0.37 -0.14 -0.25 18 6 -0.02 0.11 -0.01 -0.04 0.00 0.00 -0.01 0.06 -0.02 19 1 -0.13 0.13 -0.05 0.11 -0.03 0.06 -0.37 0.14 -0.25 20 6 0.00 -0.05 -0.05 -0.12 -0.35 0.15 -0.04 -0.03 -0.02 21 1 -0.20 0.21 0.08 -0.03 -0.30 0.24 -0.06 -0.03 -0.03 22 6 0.00 0.05 -0.05 0.12 -0.35 -0.15 -0.04 0.03 -0.02 23 1 -0.20 -0.21 0.08 0.03 -0.30 -0.24 -0.06 0.03 -0.03 19 20 21 A A A Frequencies -- 819.3841 847.7796 861.3544 Red. masses -- 1.4500 6.5399 3.5389 Frc consts -- 0.5736 2.7694 1.5470 IR Inten -- 131.2008 1.6551 12.2302 Raman Activ -- 7.8591 10.2411 16.5701 Depolar (P) -- 0.2208 0.7500 0.0223 Depolar (U) -- 0.3618 0.8571 0.0436 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.06 0.33 0.03 0.26 0.03 0.00 0.02 2 6 0.07 -0.01 0.06 -0.33 0.03 -0.26 0.03 0.00 0.02 3 8 -0.03 0.00 -0.04 0.00 0.02 0.00 0.00 0.00 -0.02 4 8 -0.01 0.00 -0.02 0.07 -0.04 0.07 -0.01 0.00 -0.01 5 8 -0.01 0.00 -0.02 -0.07 -0.04 -0.07 -0.01 0.00 -0.01 6 6 -0.02 0.00 0.04 0.04 -0.01 0.00 0.05 0.21 -0.17 7 6 -0.02 0.00 0.04 -0.04 -0.01 0.00 0.05 -0.21 -0.17 8 1 0.02 -0.05 0.10 0.00 -0.04 -0.16 0.08 0.21 -0.09 9 1 0.04 0.01 -0.02 -0.04 -0.01 0.08 0.06 0.17 -0.20 10 1 0.02 0.05 0.10 0.00 -0.04 0.16 0.09 -0.21 -0.09 11 1 0.04 -0.01 -0.02 0.04 -0.01 -0.08 0.06 -0.17 -0.20 12 6 -0.04 -0.02 -0.05 -0.04 -0.04 0.02 -0.07 -0.01 0.04 13 1 0.31 0.04 0.25 0.05 -0.01 0.11 0.05 0.11 0.21 14 6 -0.04 0.02 -0.05 0.04 -0.04 -0.02 -0.07 0.01 0.04 15 1 0.31 -0.04 0.25 -0.05 -0.01 -0.11 0.05 -0.11 0.21 16 6 0.01 0.04 -0.01 -0.02 0.04 -0.01 -0.03 -0.14 0.10 17 1 0.37 0.12 0.21 0.16 0.07 0.04 0.07 -0.11 0.40 18 6 0.01 -0.04 -0.01 0.02 0.04 0.01 -0.03 0.14 0.10 19 1 0.37 -0.12 0.21 -0.16 0.07 -0.04 0.07 0.11 0.40 20 6 -0.02 0.02 -0.03 -0.14 0.02 -0.17 -0.01 -0.01 0.00 21 1 -0.29 -0.01 -0.16 -0.33 0.03 -0.25 0.10 0.03 0.09 22 6 -0.02 -0.02 -0.03 0.14 0.02 0.17 -0.02 0.01 0.00 23 1 -0.29 0.01 -0.16 0.33 0.03 0.25 0.10 -0.03 0.09 22 23 24 A A A Frequencies -- 897.3165 926.3319 937.8788 Red. masses -- 1.1942 7.1360 1.7700 Frc consts -- 0.5665 3.6078 0.9173 IR Inten -- 4.3941 1.1694 0.9709 Raman Activ -- 10.1488 4.0379 16.0225 Depolar (P) -- 0.4464 0.5371 0.7500 Depolar (U) -- 0.6172 0.6989 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 0.06 0.06 -0.05 -0.01 0.00 2 6 0.01 0.00 0.01 -0.01 -0.06 0.06 0.05 -0.01 0.00 3 8 -0.02 0.00 0.00 -0.28 0.00 0.27 0.00 -0.01 0.00 4 8 0.00 0.00 0.00 -0.05 -0.09 0.03 -0.01 0.01 0.00 5 8 0.00 0.00 0.00 -0.05 0.09 0.03 0.01 0.01 0.00 6 6 0.07 0.02 0.00 -0.03 0.01 -0.02 0.04 -0.04 -0.01 7 6 0.07 -0.02 0.00 -0.03 -0.01 -0.02 -0.04 -0.04 0.01 8 1 -0.15 0.34 -0.28 0.07 -0.11 0.11 0.01 -0.09 -0.17 9 1 -0.27 -0.26 0.21 0.11 0.14 -0.10 -0.06 -0.09 0.07 10 1 -0.15 -0.34 -0.28 0.07 0.11 0.11 -0.01 -0.09 0.17 11 1 -0.27 0.26 0.21 0.11 -0.14 -0.10 0.06 -0.09 -0.07 12 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.08 -0.05 -0.02 13 1 -0.05 -0.06 -0.05 -0.19 -0.03 -0.13 0.16 -0.06 0.14 14 6 0.00 0.01 0.02 0.00 0.01 0.02 0.08 -0.05 0.02 15 1 -0.05 0.06 -0.05 -0.19 0.03 -0.13 -0.16 -0.06 -0.14 16 6 -0.01 0.02 0.00 0.01 -0.01 0.03 -0.03 0.12 -0.04 17 1 -0.04 0.02 0.01 0.08 0.01 0.07 0.50 0.21 0.20 18 6 -0.01 -0.02 0.00 0.01 0.00 0.03 0.03 0.11 0.05 19 1 -0.04 -0.02 0.01 0.09 -0.01 0.07 -0.50 0.21 -0.20 20 6 0.01 0.02 -0.02 0.27 0.03 -0.28 0.05 -0.02 0.01 21 1 -0.24 -0.02 -0.16 0.15 0.14 -0.27 -0.09 -0.09 -0.10 22 6 0.01 -0.02 -0.02 0.27 -0.03 -0.28 -0.05 -0.02 -0.01 23 1 -0.24 0.02 -0.16 0.15 -0.14 -0.27 0.09 -0.09 0.10 25 26 27 A A A Frequencies -- 952.8223 973.9256 1009.9263 Red. masses -- 2.3853 1.2460 7.6797 Frc consts -- 1.2759 0.6964 4.6150 IR Inten -- 3.4061 21.5609 101.7204 Raman Activ -- 1.4826 23.2997 0.1495 Depolar (P) -- 0.7500 0.5497 0.7500 Depolar (U) -- 0.8571 0.7094 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.01 -0.03 0.00 -0.12 -0.04 2 6 0.00 0.00 0.00 -0.03 0.01 -0.03 0.00 -0.12 0.04 3 8 0.00 0.01 0.00 0.02 0.00 -0.01 0.00 0.55 0.00 4 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.17 -0.02 5 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.17 0.02 6 6 -0.03 0.02 0.19 -0.02 0.00 -0.04 0.01 -0.01 -0.01 7 6 0.03 0.02 -0.19 -0.02 0.00 -0.04 -0.01 -0.01 0.01 8 1 -0.11 0.21 0.18 0.07 -0.14 0.05 0.01 -0.02 -0.03 9 1 -0.08 0.12 0.28 0.09 0.16 -0.06 -0.01 -0.03 0.00 10 1 0.11 0.21 -0.18 0.07 0.14 0.05 -0.01 -0.02 0.03 11 1 0.08 0.12 -0.28 0.09 -0.16 -0.06 0.01 -0.03 0.00 12 6 -0.10 0.01 0.04 0.03 -0.02 0.04 -0.01 -0.01 -0.01 13 1 -0.12 0.20 0.16 -0.27 -0.07 -0.21 0.09 -0.03 0.05 14 6 0.10 0.01 -0.04 0.03 0.02 0.04 0.01 -0.01 0.01 15 1 0.12 0.20 -0.16 -0.27 0.07 -0.21 -0.09 -0.03 -0.05 16 6 0.00 -0.07 0.09 0.02 -0.01 0.04 0.00 0.03 -0.02 17 1 0.22 -0.02 0.33 0.09 0.00 0.07 0.05 0.04 0.01 18 6 0.00 -0.07 -0.09 0.02 0.01 0.04 0.00 0.03 0.02 19 1 -0.22 -0.02 -0.33 0.09 0.00 0.07 -0.05 0.04 -0.01 20 6 -0.01 -0.01 0.01 0.00 0.02 0.03 -0.14 -0.04 0.14 21 1 0.07 0.02 0.06 -0.46 -0.09 -0.26 -0.27 0.25 0.33 22 6 0.01 -0.01 -0.01 0.00 -0.02 0.03 0.14 -0.04 -0.14 23 1 -0.07 0.02 -0.06 -0.46 0.09 -0.26 0.27 0.25 -0.33 28 29 30 A A A Frequencies -- 1066.1015 1067.3965 1097.1590 Red. masses -- 2.6856 1.7611 2.2151 Frc consts -- 1.7984 1.1822 1.5710 IR Inten -- 7.2004 4.6866 22.3338 Raman Activ -- 10.1464 14.9353 2.8621 Depolar (P) -- 0.2232 0.7500 0.7500 Depolar (U) -- 0.3650 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.06 -0.05 0.07 -0.04 -0.03 0.04 2 6 -0.01 0.00 -0.02 0.06 -0.05 -0.07 0.04 -0.03 -0.03 3 8 0.00 0.00 0.01 0.00 0.06 0.00 0.00 0.04 0.00 4 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 6 6 -0.04 0.16 0.05 -0.04 0.02 -0.03 -0.02 -0.04 0.08 7 6 -0.04 -0.16 0.05 0.04 0.03 0.03 0.02 -0.04 -0.08 8 1 0.00 0.20 0.22 0.01 0.05 0.17 -0.03 -0.05 0.03 9 1 0.03 0.25 0.02 0.09 0.07 -0.14 0.00 -0.07 0.05 10 1 0.00 -0.20 0.21 -0.01 0.05 -0.17 0.03 -0.05 -0.03 11 1 0.02 -0.25 0.02 -0.09 0.07 0.14 0.00 -0.07 -0.06 12 6 0.08 0.12 -0.08 0.02 0.03 -0.04 0.02 -0.05 0.15 13 1 0.11 0.13 -0.07 0.07 0.07 0.03 -0.46 -0.12 -0.26 14 6 0.08 -0.12 -0.08 -0.02 0.04 0.04 -0.02 -0.05 -0.15 15 1 0.11 -0.13 -0.07 -0.07 0.08 -0.03 0.46 -0.12 0.26 16 6 -0.01 0.13 0.01 0.00 -0.07 0.02 0.01 0.11 0.02 17 1 -0.43 0.10 0.13 0.04 -0.06 0.13 -0.18 0.07 -0.19 18 6 -0.01 -0.14 0.01 0.00 -0.07 -0.02 -0.01 0.11 -0.02 19 1 -0.43 -0.10 0.13 -0.03 -0.05 -0.13 0.18 0.06 0.19 20 6 0.02 -0.01 0.01 0.09 0.03 -0.03 0.05 0.01 -0.01 21 1 -0.10 -0.09 -0.10 -0.41 -0.18 -0.41 -0.14 -0.10 -0.18 22 6 0.01 0.01 0.01 -0.09 0.03 0.03 -0.05 0.01 0.01 23 1 -0.09 0.09 -0.10 0.41 -0.18 0.41 0.14 -0.10 0.18 31 32 33 A A A Frequencies -- 1116.5317 1149.1044 1161.0880 Red. masses -- 1.4138 1.5519 2.1299 Frc consts -- 1.0384 1.2073 1.6918 IR Inten -- 2.4914 0.1636 27.5705 Raman Activ -- 2.0311 0.2594 0.7463 Depolar (P) -- 0.6953 0.7500 0.7499 Depolar (U) -- 0.8203 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.02 -0.02 0.03 0.08 0.08 -0.10 2 6 0.00 0.01 0.02 0.02 -0.02 -0.03 -0.08 0.08 0.10 3 8 0.02 0.00 -0.02 0.00 0.02 0.00 0.00 -0.07 0.00 4 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 5 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 6 6 -0.02 0.06 0.03 -0.08 -0.02 0.02 -0.09 -0.01 0.00 7 6 -0.02 -0.06 0.03 0.08 -0.02 -0.02 0.09 -0.01 0.00 8 1 -0.03 0.15 0.11 0.00 -0.07 0.21 0.02 -0.09 0.23 9 1 0.01 -0.01 -0.03 0.12 0.01 -0.16 0.13 0.05 -0.18 10 1 -0.03 -0.15 0.11 0.00 -0.07 -0.21 -0.02 -0.09 -0.23 11 1 0.01 0.01 -0.03 -0.12 0.01 0.16 -0.13 0.05 0.18 12 6 0.05 -0.01 0.04 -0.09 -0.04 0.00 -0.03 -0.02 0.03 13 1 -0.23 -0.14 -0.27 0.30 0.03 0.34 0.02 0.03 0.11 14 6 0.05 0.01 0.04 0.09 -0.04 0.00 0.03 -0.02 -0.03 15 1 -0.23 0.14 -0.27 -0.30 0.03 -0.34 -0.02 0.03 -0.11 16 6 -0.04 0.03 -0.07 0.01 0.06 0.01 -0.02 0.02 -0.02 17 1 0.39 0.11 0.15 -0.28 0.00 -0.20 0.01 0.02 -0.04 18 6 -0.04 -0.03 -0.07 -0.01 0.06 0.00 0.02 0.02 0.02 19 1 0.39 -0.11 0.15 0.28 0.00 0.20 -0.01 0.02 0.04 20 6 -0.03 0.02 -0.01 0.01 0.02 -0.04 -0.03 -0.04 0.10 21 1 0.14 0.22 0.21 0.23 0.00 0.03 -0.57 0.07 -0.03 22 6 -0.02 -0.02 -0.01 -0.01 0.02 0.04 0.03 -0.04 -0.10 23 1 0.14 -0.22 0.21 -0.23 0.00 -0.03 0.57 0.07 0.03 34 35 36 A A A Frequencies -- 1166.1888 1182.1510 1189.0852 Red. masses -- 1.5249 1.5741 1.6786 Frc consts -- 1.2219 1.2961 1.3984 IR Inten -- 27.6499 15.4232 2.5880 Raman Activ -- 29.1491 1.6044 8.9042 Depolar (P) -- 0.2225 0.7500 0.4809 Depolar (U) -- 0.3640 0.8571 0.6495 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.04 0.00 0.01 -0.02 0.02 0.01 -0.01 2 6 -0.04 0.02 0.04 0.00 0.01 0.02 0.02 -0.01 -0.01 3 8 0.04 0.00 -0.04 0.00 -0.01 0.00 -0.02 0.00 0.02 4 8 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 5 8 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 6 6 0.01 -0.05 -0.03 0.10 0.00 0.03 0.01 -0.09 -0.03 7 6 0.01 0.05 -0.03 -0.10 0.00 -0.03 0.01 0.09 -0.03 8 1 0.01 -0.10 -0.08 -0.04 0.11 -0.24 -0.01 -0.04 -0.04 9 1 -0.02 -0.02 0.02 -0.16 -0.09 0.23 0.01 -0.24 -0.09 10 1 0.01 0.10 -0.08 0.04 0.11 0.24 -0.01 0.04 -0.04 11 1 -0.02 0.02 0.02 0.16 -0.09 -0.23 0.01 0.24 -0.09 12 6 0.02 0.04 -0.03 -0.03 -0.01 -0.05 0.06 0.10 -0.01 13 1 0.01 0.14 0.03 0.19 0.02 0.14 -0.19 0.33 -0.04 14 6 0.02 -0.04 -0.03 0.03 -0.02 0.05 0.06 -0.10 -0.01 15 1 0.01 -0.14 0.03 -0.20 0.02 -0.14 -0.19 -0.33 -0.04 16 6 -0.02 0.01 0.05 0.07 0.01 0.07 -0.07 0.00 0.02 17 1 -0.16 0.01 0.14 -0.34 -0.07 -0.20 0.14 0.07 0.38 18 6 -0.02 -0.01 0.05 -0.07 0.01 -0.07 -0.07 0.00 0.02 19 1 -0.16 -0.01 0.14 0.34 -0.07 0.20 0.13 -0.07 0.38 20 6 0.02 0.08 -0.03 0.03 0.00 0.04 -0.02 -0.03 0.01 21 1 -0.20 0.54 0.24 -0.28 -0.04 -0.12 0.14 -0.24 -0.09 22 6 0.02 -0.08 -0.03 -0.03 0.00 -0.04 -0.02 0.03 0.01 23 1 -0.20 -0.54 0.24 0.28 -0.04 0.12 0.13 0.24 -0.09 37 38 39 A A A Frequencies -- 1294.3625 1303.3512 1317.5250 Red. masses -- 1.2203 2.0871 1.5912 Frc consts -- 1.2046 2.0889 1.6274 IR Inten -- 1.1533 220.5102 115.5551 Raman Activ -- 9.8166 61.1376 10.9535 Depolar (P) -- 0.7500 0.2229 0.2184 Depolar (U) -- 0.8571 0.3646 0.3585 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.12 -0.06 0.10 -0.08 -0.05 0.09 2 6 0.01 0.00 0.00 -0.12 0.06 0.10 -0.08 0.05 0.09 3 8 0.00 0.01 0.00 0.08 0.00 -0.07 0.05 0.00 -0.05 4 8 0.00 0.00 0.00 0.01 -0.03 -0.01 0.01 -0.01 -0.01 5 8 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.01 -0.01 6 6 0.01 -0.01 -0.01 -0.01 0.02 0.01 0.01 0.01 0.01 7 6 -0.01 -0.01 0.01 -0.01 -0.02 0.01 0.01 -0.01 0.01 8 1 0.01 -0.03 -0.03 -0.04 0.19 0.14 0.05 -0.25 -0.17 9 1 -0.01 -0.09 -0.02 0.02 -0.05 -0.05 -0.04 -0.04 0.04 10 1 -0.01 -0.03 0.03 -0.04 -0.19 0.14 0.05 0.25 -0.17 11 1 0.01 -0.09 0.02 0.02 0.05 -0.05 -0.04 0.04 0.04 12 6 -0.03 0.04 0.02 -0.03 0.05 0.02 0.00 -0.02 0.00 13 1 -0.17 0.35 0.14 -0.17 0.41 0.17 0.15 -0.34 -0.13 14 6 0.03 0.04 -0.02 -0.03 -0.05 0.02 0.00 0.02 0.00 15 1 0.17 0.35 -0.14 -0.17 -0.41 0.17 0.15 0.34 -0.13 16 6 0.05 -0.04 -0.05 0.02 -0.02 -0.03 -0.02 0.00 -0.01 17 1 0.29 -0.06 -0.47 0.19 -0.03 -0.32 -0.16 0.03 0.34 18 6 -0.05 -0.04 0.05 0.02 0.02 -0.03 -0.02 0.00 -0.01 19 1 -0.29 -0.06 0.47 0.19 0.03 -0.31 -0.16 -0.03 0.34 20 6 0.00 0.00 0.00 0.07 -0.05 -0.02 0.02 -0.03 -0.03 21 1 0.01 -0.02 -0.02 -0.04 -0.10 -0.11 0.15 -0.21 -0.11 22 6 0.00 0.00 0.00 0.07 0.05 -0.02 0.02 0.03 -0.03 23 1 -0.01 -0.02 0.02 -0.04 0.10 -0.11 0.15 0.21 -0.11 40 41 42 A A A Frequencies -- 1380.0434 1407.6845 1419.9929 Red. masses -- 1.1121 1.8137 1.0864 Frc consts -- 1.2479 2.1176 1.2907 IR Inten -- 4.9899 21.8772 1.5988 Raman Activ -- 8.6048 31.5767 3.9261 Depolar (P) -- 0.5575 0.2892 0.7500 Depolar (U) -- 0.7159 0.4487 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.02 -0.02 0.04 0.00 0.00 0.00 2 6 0.01 0.00 0.00 -0.02 0.02 0.04 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 6 6 0.04 0.01 0.01 0.01 -0.09 -0.06 0.05 -0.01 0.00 7 6 0.04 -0.01 0.01 0.01 0.09 -0.06 -0.05 -0.01 0.00 8 1 0.07 -0.23 -0.22 -0.10 0.43 0.30 -0.09 0.47 0.19 9 1 -0.13 0.42 0.35 -0.04 0.28 0.16 0.06 -0.42 -0.20 10 1 0.07 0.23 -0.22 -0.09 -0.43 0.29 0.09 0.48 -0.19 11 1 -0.13 -0.42 0.35 -0.04 -0.29 0.16 -0.06 -0.42 0.20 12 6 0.00 0.01 0.01 0.05 -0.07 -0.06 0.00 0.00 0.01 13 1 -0.08 0.17 0.06 0.07 -0.11 -0.07 0.02 -0.04 0.00 14 6 0.00 -0.01 0.01 0.05 0.07 -0.06 0.00 0.00 -0.01 15 1 -0.08 -0.17 0.06 0.07 0.11 -0.07 -0.02 -0.04 0.01 16 6 -0.04 0.01 -0.02 -0.05 0.00 0.09 -0.03 0.00 -0.02 17 1 0.13 0.03 -0.08 0.04 0.00 -0.05 0.01 0.01 0.02 18 6 -0.04 -0.01 -0.02 -0.05 0.00 0.09 0.03 0.00 0.02 19 1 0.13 -0.03 -0.08 0.04 0.00 -0.05 -0.01 0.01 -0.01 20 6 -0.01 0.01 -0.01 -0.02 0.03 -0.02 0.00 0.00 -0.01 21 1 0.08 -0.04 -0.01 0.17 -0.12 -0.06 -0.01 0.04 0.02 22 6 -0.01 -0.01 -0.01 -0.02 -0.03 -0.02 0.00 0.00 0.01 23 1 0.08 0.04 -0.01 0.17 0.12 -0.06 0.01 0.04 -0.02 43 44 45 A A A Frequencies -- 1465.4107 1515.0629 1529.0275 Red. masses -- 1.5290 1.3793 1.4034 Frc consts -- 1.9345 1.8654 1.9331 IR Inten -- 4.8828 7.4872 1.1161 Raman Activ -- 1.6445 0.3262 0.3156 Depolar (P) -- 0.7500 0.7500 0.7499 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 0.09 0.08 -0.02 0.00 0.04 7 6 0.00 0.00 0.00 0.01 0.09 -0.08 0.02 0.00 -0.04 8 1 -0.01 0.05 0.02 0.07 -0.36 -0.23 -0.01 -0.06 -0.02 9 1 0.01 -0.02 -0.02 0.06 -0.46 -0.24 0.03 -0.04 -0.02 10 1 0.01 0.05 -0.02 -0.07 -0.36 0.23 0.01 -0.06 0.02 11 1 -0.01 -0.02 0.02 -0.06 -0.46 0.24 -0.03 -0.04 0.03 12 6 0.00 0.00 0.00 0.02 -0.01 -0.02 -0.01 0.06 0.00 13 1 0.02 -0.03 0.00 -0.02 0.08 0.02 0.23 -0.42 -0.16 14 6 0.00 0.00 0.00 -0.02 -0.01 0.02 0.01 0.06 0.00 15 1 -0.02 -0.03 0.00 0.02 0.08 -0.02 -0.23 -0.42 0.16 16 6 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.06 -0.02 0.09 17 1 0.01 0.00 0.02 -0.05 -0.02 0.11 0.27 -0.03 -0.38 18 6 0.01 0.00 0.00 0.00 -0.02 0.00 0.06 -0.02 -0.09 19 1 -0.01 0.00 -0.02 0.05 -0.02 -0.11 -0.27 -0.03 0.38 20 6 -0.08 0.07 0.10 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.23 -0.58 -0.28 0.00 -0.01 -0.01 -0.01 0.00 0.00 22 6 0.08 0.07 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.23 -0.58 0.28 0.00 -0.01 0.01 0.01 0.00 0.00 46 47 48 A A A Frequencies -- 1545.5730 1600.9262 1655.5214 Red. masses -- 2.3411 1.7027 3.6761 Frc consts -- 3.2949 2.5712 5.9362 IR Inten -- 31.3006 4.0435 7.2443 Raman Activ -- 92.8439 5.2925 5.9536 Depolar (P) -- 0.2791 0.4926 0.7430 Depolar (U) -- 0.4364 0.6600 0.8525 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.03 0.00 0.00 0.00 -0.01 0.00 0.02 2 6 -0.01 0.01 0.03 0.00 0.00 0.00 -0.01 0.00 0.02 3 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.01 0.02 -0.02 0.00 -0.01 0.00 0.01 0.02 -0.01 5 8 0.01 -0.02 -0.02 0.00 0.01 0.00 0.01 -0.02 -0.01 6 6 -0.01 0.07 0.00 0.01 0.04 -0.01 -0.01 -0.05 0.02 7 6 -0.01 -0.07 0.00 0.01 -0.04 -0.01 -0.01 0.05 0.02 8 1 0.07 -0.21 -0.10 0.06 -0.15 -0.10 -0.15 0.22 -0.09 9 1 0.02 -0.31 -0.19 -0.01 -0.13 -0.07 0.17 0.23 -0.04 10 1 0.07 0.21 -0.10 0.06 0.15 -0.10 -0.15 -0.22 -0.10 11 1 0.02 0.31 -0.19 -0.01 0.13 -0.07 0.17 -0.23 -0.05 12 6 0.03 -0.08 -0.02 0.02 0.09 -0.03 -0.08 0.22 0.05 13 1 -0.11 0.19 0.06 0.21 -0.26 -0.17 0.19 -0.28 -0.12 14 6 0.03 0.08 -0.02 0.02 -0.09 -0.03 -0.07 -0.22 0.05 15 1 -0.12 -0.19 0.06 0.20 0.26 -0.16 0.19 0.28 -0.12 16 6 0.00 0.06 0.06 -0.08 0.00 0.11 0.05 -0.09 -0.05 17 1 -0.02 0.03 -0.22 0.31 0.00 -0.42 0.07 -0.09 0.00 18 6 0.00 -0.06 0.06 -0.08 0.00 0.11 0.05 0.09 -0.05 19 1 -0.02 -0.03 -0.22 0.31 0.00 -0.42 0.07 0.09 0.00 20 6 -0.05 0.19 0.00 0.01 -0.05 0.00 -0.01 0.21 0.02 21 1 0.30 -0.16 -0.17 -0.05 0.02 0.04 0.13 -0.10 -0.21 22 6 -0.05 -0.19 0.00 0.01 0.05 0.00 -0.01 -0.21 0.02 23 1 0.30 0.16 -0.17 -0.05 -0.02 0.04 0.13 0.10 -0.21 49 50 51 A A A Frequencies -- 1669.4419 1702.8762 1725.2683 Red. masses -- 1.1682 1.1368 2.6370 Frc consts -- 1.9183 1.9422 4.6246 IR Inten -- 17.4944 6.2595 14.1956 Raman Activ -- 14.0466 19.3637 12.3503 Depolar (P) -- 0.7500 0.7007 0.7500 Depolar (U) -- 0.8571 0.8240 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.04 -0.04 0.01 0.02 -0.05 0.01 0.00 0.00 7 6 -0.01 0.04 0.04 0.01 -0.02 -0.05 -0.01 0.00 0.00 8 1 0.22 -0.19 0.40 0.21 -0.16 0.44 -0.09 0.03 -0.32 9 1 -0.35 -0.23 0.23 -0.35 -0.19 0.25 0.18 0.09 -0.15 10 1 -0.22 -0.19 -0.40 0.21 0.16 0.44 0.09 0.03 0.32 11 1 0.35 -0.23 -0.23 -0.35 0.19 0.25 -0.18 0.09 0.15 12 6 -0.03 0.03 0.03 -0.01 0.03 0.01 -0.13 0.10 0.12 13 1 0.03 -0.13 -0.02 0.03 -0.04 -0.01 0.10 -0.42 -0.05 14 6 0.03 0.03 -0.03 -0.01 -0.03 0.01 0.13 0.10 -0.12 15 1 -0.03 -0.13 0.02 0.03 0.04 -0.01 -0.10 -0.42 0.04 16 6 0.02 -0.01 -0.02 0.01 -0.02 -0.02 0.11 -0.07 -0.12 17 1 -0.03 -0.02 0.04 0.00 -0.02 0.01 -0.12 -0.09 0.20 18 6 -0.02 -0.01 0.02 0.01 0.02 -0.02 -0.11 -0.07 0.12 19 1 0.03 -0.02 -0.04 0.00 0.02 0.01 0.12 -0.09 -0.20 20 6 0.00 0.00 0.00 0.00 0.03 0.00 0.01 0.00 0.00 21 1 0.00 0.00 0.00 0.01 -0.01 -0.03 -0.02 0.01 -0.01 22 6 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.01 0.01 -0.03 0.02 0.01 0.01 52 53 54 A A A Frequencies -- 1980.6255 2064.4544 3206.8304 Red. masses -- 12.7053 12.3334 1.0742 Frc consts -- 29.3658 30.9701 6.5087 IR Inten -- 637.9628 229.8917 9.0425 Raman Activ -- 34.3284 96.4551 54.1800 Depolar (P) -- 0.7500 0.1211 0.7500 Depolar (U) -- 0.8571 0.2160 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 0.51 0.16 -0.19 0.54 0.14 0.00 0.00 0.00 2 6 0.22 0.51 -0.16 -0.19 -0.54 0.14 0.00 0.00 0.00 3 8 0.00 -0.02 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 4 8 -0.13 -0.34 0.09 0.11 0.32 -0.08 0.00 0.00 0.00 5 8 0.13 -0.34 -0.09 0.11 -0.32 -0.08 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.04 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.04 8 1 0.01 0.03 0.04 0.01 -0.04 -0.02 -0.10 -0.03 0.01 9 1 -0.02 -0.01 0.03 0.00 -0.01 -0.01 0.48 -0.21 0.46 10 1 -0.01 0.03 -0.04 0.01 0.04 -0.02 0.10 -0.03 -0.01 11 1 0.02 -0.01 -0.03 0.00 0.01 -0.01 -0.48 -0.21 -0.47 12 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 16 6 0.01 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 17 1 -0.04 0.00 0.00 -0.02 0.01 -0.01 0.00 0.01 0.00 18 6 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 19 1 0.04 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.01 0.00 20 6 0.02 -0.05 -0.02 0.03 -0.04 -0.02 0.00 0.00 0.00 21 1 -0.05 0.09 0.05 -0.08 0.13 0.03 0.00 0.00 0.00 22 6 -0.02 -0.06 0.02 0.03 0.04 -0.02 0.00 0.00 0.00 23 1 0.05 0.09 -0.05 -0.08 -0.13 0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3228.0349 3289.9897 3304.6221 Red. masses -- 1.0708 1.0882 1.0914 Frc consts -- 6.5742 6.9399 7.0223 IR Inten -- 20.7236 3.3023 7.8847 Raman Activ -- 182.1561 18.4213 38.7063 Depolar (P) -- 0.1831 0.7500 0.5741 Depolar (U) -- 0.3095 0.8571 0.7294 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 0.02 -0.04 -0.06 -0.02 0.01 -0.06 -0.02 0.01 7 6 -0.03 -0.02 -0.04 0.06 -0.02 -0.01 -0.06 0.02 0.01 8 1 -0.15 -0.05 0.03 0.63 0.25 -0.19 0.61 0.25 -0.18 9 1 0.47 -0.20 0.46 0.05 -0.03 0.06 0.09 -0.05 0.10 10 1 -0.15 0.05 0.03 -0.62 0.24 0.19 0.62 -0.25 -0.19 11 1 0.47 0.20 0.46 -0.05 -0.03 -0.06 0.09 0.05 0.10 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.02 0.00 0.01 -0.04 0.00 -0.01 0.05 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.02 0.00 -0.01 -0.04 0.00 -0.01 -0.05 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3339.4008 3350.3992 3362.7644 Red. masses -- 1.0856 1.0878 1.0936 Frc consts -- 7.1328 7.1942 7.2865 IR Inten -- 1.1644 4.0886 10.0592 Raman Activ -- 48.9259 88.7600 19.7271 Depolar (P) -- 0.7500 0.7498 0.7499 Depolar (U) -- 0.8571 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 0.01 -0.01 -0.04 -0.02 0.01 0.03 0.01 -0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 10 1 -0.02 0.01 0.01 -0.04 0.02 0.01 -0.03 0.01 0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 12 6 0.03 0.03 -0.04 0.02 0.02 -0.03 -0.02 -0.01 0.02 13 1 -0.33 -0.31 0.44 -0.23 -0.22 0.31 0.17 0.16 -0.23 14 6 -0.03 0.03 0.04 0.02 -0.02 -0.03 0.02 -0.01 -0.02 15 1 0.33 -0.30 -0.44 -0.23 0.22 0.31 -0.17 0.15 0.23 16 6 0.00 -0.03 0.00 0.01 -0.05 0.01 0.01 -0.05 0.00 17 1 -0.04 0.32 -0.04 -0.07 0.54 -0.06 -0.08 0.61 -0.07 18 6 0.00 -0.03 0.00 0.01 0.05 0.01 -0.01 -0.05 0.00 19 1 0.04 0.32 0.04 -0.07 -0.54 -0.06 0.08 0.62 0.07 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 -0.01 61 62 63 A A A Frequencies -- 3373.0078 3469.9191 3487.5354 Red. masses -- 1.0984 1.0909 1.1004 Frc consts -- 7.3630 7.7390 7.8856 IR Inten -- 13.0639 0.1231 1.2545 Raman Activ -- 212.3835 42.8376 73.3541 Depolar (P) -- 0.1480 0.7497 0.1018 Depolar (U) -- 0.2578 0.8569 0.1848 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.28 0.27 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.28 -0.27 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.06 0.43 -0.05 0.00 0.01 0.00 0.00 -0.01 0.00 18 6 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.06 -0.44 -0.05 0.00 0.01 0.00 0.00 0.01 0.00 20 6 0.00 0.00 0.00 -0.02 -0.04 0.05 0.02 0.04 -0.04 21 1 0.00 0.00 0.00 0.22 0.42 -0.53 -0.21 -0.42 0.51 22 6 0.00 0.00 0.00 0.02 -0.03 -0.05 0.02 -0.04 -0.05 23 1 0.00 0.00 0.00 -0.22 0.41 0.52 -0.22 0.43 0.53 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1501.135442003.187152628.46131 X 1.00000 -0.00003 -0.00152 Y 0.00003 1.00000 -0.00002 Z 0.00152 0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05770 0.04324 0.03295 Rotational constants (GHZ): 1.20225 0.90093 0.68662 1 imaginary frequencies ignored. Zero-point vibrational energy 513161.5 (Joules/Mol) 122.64853 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 60.99 189.11 223.08 277.12 331.09 (Kelvin) 378.76 381.58 580.22 627.57 696.09 846.13 891.20 914.01 933.59 986.67 1138.87 1165.99 1178.91 1219.76 1239.30 1291.04 1332.78 1349.40 1370.90 1401.26 1453.06 1533.88 1535.74 1578.57 1606.44 1653.30 1670.54 1677.88 1700.85 1710.83 1862.30 1875.23 1895.62 1985.57 2025.34 2043.05 2108.40 2179.83 2199.93 2223.73 2303.37 2381.92 2401.95 2450.06 2482.27 2849.67 2970.29 4613.91 4644.42 4733.56 4754.61 4804.65 4820.47 4838.26 4853.00 4992.43 5017.78 Zero-point correction= 0.195453 (Hartree/Particle) Thermal correction to Energy= 0.204913 Thermal correction to Enthalpy= 0.205857 Thermal correction to Gibbs Free Energy= 0.159902 Sum of electronic and zero-point Energies= -605.408138 Sum of electronic and thermal Energies= -605.398678 Sum of electronic and thermal Enthalpies= -605.397734 Sum of electronic and thermal Free Energies= -605.443689 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.585 37.053 96.721 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.448 Vibrational 126.807 31.092 24.835 Vibration 1 0.595 1.980 5.144 Vibration 2 0.612 1.922 2.925 Vibration 3 0.620 1.897 2.609 Vibration 4 0.635 1.850 2.203 Vibration 5 0.652 1.795 1.878 Vibration 6 0.670 1.740 1.640 Vibration 7 0.671 1.737 1.627 Vibration 8 0.769 1.463 0.951 Vibration 9 0.797 1.391 0.839 Vibration 10 0.840 1.286 0.700 Vibration 11 0.945 1.057 0.471 Vibration 12 0.979 0.991 0.417 Q Log10(Q) Ln(Q) Total Bot 0.282062D-73 -73.549655 -169.354339 Total V=0 0.225027D+17 16.352235 37.652413 Vib (Bot) 0.300097D-87 -87.522739 -201.528553 Vib (Bot) 1 0.488013D+01 0.688431 1.585172 Vib (Bot) 2 0.155049D+01 0.190469 0.438572 Vib (Bot) 3 0.130586D+01 0.115897 0.266862 Vib (Bot) 4 0.103809D+01 0.016237 0.037387 Vib (Bot) 5 0.855848D+00 -0.067603 -0.155663 Vib (Bot) 6 0.736627D+00 -0.132752 -0.305674 Vib (Bot) 7 0.730479D+00 -0.136392 -0.314054 Vib (Bot) 8 0.440909D+00 -0.355651 -0.818917 Vib (Bot) 9 0.397525D+00 -0.400636 -0.922498 Vib (Bot) 10 0.344560D+00 -0.462735 -1.065487 Vib (Bot) 11 0.257010D+00 -0.590050 -1.358641 Vib (Bot) 12 0.236241D+00 -0.626644 -1.442901 Vib (V=0) 0.239415D+03 2.379152 5.478199 Vib (V=0) 1 0.540568D+01 0.732850 1.687450 Vib (V=0) 2 0.212912D+01 0.328200 0.755708 Vib (V=0) 3 0.189831D+01 0.278367 0.640964 Vib (V=0) 4 0.165223D+01 0.218071 0.502127 Vib (V=0) 5 0.149120D+01 0.173536 0.399581 Vib (V=0) 6 0.139029D+01 0.143106 0.329514 Vib (V=0) 7 0.138521D+01 0.141516 0.325853 Vib (V=0) 8 0.116663D+01 0.066935 0.154123 Vib (V=0) 9 0.113877D+01 0.056436 0.129948 Vib (V=0) 10 0.110722D+01 0.044236 0.101856 Vib (V=0) 11 0.106219D+01 0.026201 0.060330 Vib (V=0) 12 0.105300D+01 0.022429 0.051644 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100639D+07 6.002768 13.821884 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010891 0.000017282 -0.000003583 2 6 -0.000028517 0.000053891 -0.000010016 3 8 -0.000010866 0.000015614 -0.000022093 4 8 0.000011227 -0.000052236 -0.000009290 5 8 -0.000013179 -0.000019309 -0.000007224 6 6 -0.000017980 0.000036526 0.000023198 7 6 0.000006244 -0.000002385 -0.000020608 8 1 0.000004847 -0.000005389 0.000002896 9 1 0.000003826 -0.000005833 0.000000585 10 1 -0.000001964 -0.000002267 -0.000001704 11 1 0.000000728 0.000004749 -0.000002126 12 6 0.000009348 0.000045581 0.000006941 13 1 -0.000000685 0.000002069 0.000001028 14 6 0.000010546 -0.000031281 -0.000005098 15 1 0.000000523 -0.000000785 0.000000302 16 6 -0.000009065 -0.000031588 0.000009524 17 1 0.000002008 0.000001568 0.000007071 18 6 0.000002761 -0.000015543 -0.000015202 19 1 -0.000006081 0.000004475 -0.000001578 20 6 0.000002199 -0.000037412 0.000024501 21 1 -0.000006452 0.000017364 -0.000017715 22 6 0.000016836 0.000004188 0.000027129 23 1 0.000012805 0.000000722 0.000013062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053891 RMS 0.000017274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042256 RMS 0.000006241 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02882 0.00049 0.00213 0.00412 0.00611 Eigenvalues --- 0.00873 0.01003 0.01081 0.01123 0.01390 Eigenvalues --- 0.01552 0.01607 0.01625 0.01835 0.02080 Eigenvalues --- 0.02553 0.02721 0.03168 0.03267 0.03531 Eigenvalues --- 0.03833 0.04138 0.04205 0.04603 0.04976 Eigenvalues --- 0.05442 0.06760 0.07246 0.07738 0.08378 Eigenvalues --- 0.08864 0.09245 0.10208 0.12688 0.13517 Eigenvalues --- 0.14084 0.14397 0.15997 0.19996 0.21462 Eigenvalues --- 0.22583 0.23158 0.24383 0.26370 0.26689 Eigenvalues --- 0.29285 0.31386 0.31769 0.33153 0.34759 Eigenvalues --- 0.35523 0.36001 0.36557 0.36985 0.38276 Eigenvalues --- 0.38668 0.39671 0.39723 0.46535 0.47141 Eigenvalues --- 0.50591 0.86497 1.02647 Eigenvectors required to have negative eigenvalues: R23 R27 R25 R29 R24 1 -0.41443 -0.38956 -0.27447 -0.24799 -0.20849 R28 D118 D107 D119 D9 1 -0.19825 0.14156 -0.13739 0.12471 -0.12039 Angle between quadratic step and forces= 84.03 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049439 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63712 0.00002 0.00000 0.00003 0.00003 2.63715 R2 2.25096 0.00002 0.00000 0.00002 0.00002 2.25098 R3 2.79947 0.00002 0.00000 0.00005 0.00005 2.79951 R4 2.63715 0.00001 0.00000 0.00000 0.00000 2.63715 R5 2.25104 -0.00004 0.00000 -0.00006 -0.00006 2.25098 R6 4.58479 0.00000 0.00000 -0.00058 -0.00058 4.58420 R7 2.79939 0.00003 0.00000 0.00012 0.00012 2.79951 R8 5.07854 -0.00001 0.00000 0.00076 0.00076 5.07930 R9 2.94565 0.00001 0.00000 0.00010 0.00010 2.94575 R10 2.03901 -0.00001 0.00000 -0.00004 -0.00004 2.03897 R11 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R12 2.87021 -0.00001 0.00000 -0.00005 -0.00005 2.87016 R13 2.03896 0.00000 0.00000 0.00001 0.00001 2.03897 R14 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R15 2.87009 0.00002 0.00000 0.00006 0.00007 2.87016 R16 5.60115 0.00000 0.00000 -0.00028 -0.00028 5.60088 R17 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R18 2.64114 -0.00003 0.00000 -0.00007 -0.00007 2.64107 R19 2.58898 0.00001 0.00000 0.00001 0.00001 2.58899 R20 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R21 2.58897 0.00001 0.00000 0.00002 0.00002 2.58899 R22 2.02954 0.00000 0.00000 -0.00001 -0.00001 2.02953 R23 4.27179 0.00000 0.00000 0.00036 0.00036 4.27215 R24 4.73675 0.00000 0.00000 -0.00016 -0.00016 4.73658 R25 4.98389 0.00000 0.00000 0.00037 0.00037 4.98425 R26 2.02951 0.00001 0.00000 0.00001 0.00001 2.02953 R27 4.27239 0.00000 0.00000 -0.00023 -0.00023 4.27215 R28 4.73644 0.00000 0.00000 0.00015 0.00015 4.73658 R29 4.98467 0.00000 0.00000 -0.00041 -0.00041 4.98425 R30 2.00943 -0.00002 0.00000 -0.00006 -0.00006 2.00937 R31 2.59481 0.00001 0.00000 0.00003 0.00003 2.59484 R32 2.00934 0.00001 0.00000 0.00003 0.00003 2.00937 A1 2.13315 0.00000 0.00000 -0.00002 -0.00002 2.13313 A2 1.86168 0.00001 0.00000 0.00004 0.00004 1.86172 A3 2.28818 0.00000 0.00000 -0.00002 -0.00002 2.28816 A4 2.13315 0.00000 0.00000 -0.00002 -0.00002 2.13313 A5 1.45970 0.00000 0.00000 -0.00103 -0.00103 1.45867 A6 1.86172 0.00000 0.00000 0.00000 0.00000 1.86172 A7 2.28814 0.00000 0.00000 0.00002 0.00002 2.28816 A8 1.92330 -0.00001 0.00000 -0.00002 -0.00002 1.92328 A9 1.94905 0.00000 0.00000 -0.00002 -0.00002 1.94903 A10 1.89418 0.00000 0.00000 -0.00010 -0.00010 1.89408 A11 1.96503 0.00000 0.00000 0.00001 0.00001 1.96504 A12 1.85449 0.00000 0.00000 0.00003 0.00003 1.85452 A13 1.94434 0.00000 0.00000 0.00010 0.00010 1.94444 A14 1.84980 0.00000 0.00000 -0.00002 -0.00002 1.84978 A15 1.94898 0.00000 0.00000 0.00004 0.00004 1.94903 A16 1.89411 0.00000 0.00000 -0.00004 -0.00004 1.89408 A17 1.96508 -0.00001 0.00000 -0.00004 -0.00004 1.96504 A18 1.85449 0.00000 0.00000 0.00003 0.00003 1.85452 A19 1.94448 0.00000 0.00000 -0.00004 -0.00004 1.94444 A20 1.84974 0.00000 0.00000 0.00005 0.00005 1.84978 A21 1.85240 0.00001 0.00000 0.00021 0.00021 1.85260 A22 2.16055 0.00000 0.00000 -0.00026 -0.00026 2.16029 A23 0.88620 0.00000 0.00000 -0.00001 -0.00001 0.88620 A24 1.33362 0.00000 0.00000 0.00010 0.00010 1.33373 A25 2.08356 -0.00001 0.00000 -0.00004 -0.00004 2.08352 A26 2.09584 0.00000 0.00000 -0.00001 -0.00001 2.09583 A27 2.07673 0.00001 0.00000 0.00005 0.00005 2.07678 A28 2.08351 0.00000 0.00000 0.00000 0.00000 2.08352 A29 2.07679 0.00000 0.00000 -0.00001 -0.00001 2.07678 A30 2.09585 0.00000 0.00000 -0.00001 -0.00001 2.09583 A31 2.08755 -0.00001 0.00000 -0.00010 -0.00010 2.08745 A32 2.02418 0.00001 0.00000 0.00010 0.00010 2.02428 A33 1.72132 0.00000 0.00000 -0.00014 -0.00014 1.72118 A34 2.14882 0.00000 0.00000 -0.00021 -0.00021 2.14861 A35 2.09546 0.00000 0.00000 -0.00002 -0.00002 2.09544 A36 1.64378 0.00000 0.00000 0.00014 0.00014 1.64393 A37 1.49883 0.00001 0.00000 0.00047 0.00047 1.49931 A38 1.43081 0.00000 0.00000 -0.00025 -0.00025 1.43055 A39 2.08741 0.00000 0.00000 0.00004 0.00004 2.08745 A40 2.02434 0.00000 0.00000 -0.00005 -0.00005 2.02428 A41 1.72110 0.00000 0.00000 0.00008 0.00008 1.72118 A42 2.14846 0.00000 0.00000 0.00014 0.00014 2.14861 A43 2.09540 0.00000 0.00000 0.00003 0.00003 2.09544 A44 1.64394 0.00000 0.00000 -0.00002 -0.00002 1.64393 A45 1.49962 0.00000 0.00000 -0.00031 -0.00031 1.49931 A46 1.43042 0.00000 0.00000 0.00014 0.00014 1.43055 A47 1.68089 0.00000 0.00000 0.00027 0.00027 1.68117 A48 1.53283 0.00001 0.00000 0.00057 0.00057 1.53340 A49 2.08971 0.00000 0.00000 -0.00001 -0.00001 2.08969 A50 1.88509 0.00000 0.00000 -0.00002 -0.00002 1.88507 A51 1.87458 0.00000 0.00000 -0.00001 -0.00001 1.87457 A52 1.31830 0.00000 0.00000 -0.00049 -0.00049 1.31781 A53 2.28938 0.00000 0.00000 -0.00005 -0.00005 2.28932 A54 2.20946 0.00000 0.00000 0.00005 0.00005 2.20951 A55 1.68152 0.00000 0.00000 -0.00036 -0.00036 1.68117 A56 1.53400 0.00000 0.00000 -0.00060 -0.00060 1.53340 A57 1.88507 0.00000 0.00000 -0.00001 -0.00001 1.88507 A58 2.08961 0.00000 0.00000 0.00008 0.00008 2.08969 A59 0.81117 0.00000 0.00000 0.00006 0.00006 0.81123 A60 0.91675 0.00000 0.00000 0.00009 0.00009 0.91684 A61 1.73795 0.00000 0.00000 -0.00063 -0.00063 1.73733 A62 2.20863 0.00000 0.00000 0.00063 0.00063 2.20926 A63 1.87457 0.00000 0.00000 0.00000 0.00000 1.87457 A64 2.28927 0.00000 0.00000 0.00006 0.00006 2.28932 A65 1.31741 0.00000 0.00000 0.00039 0.00039 1.31781 A66 2.20953 0.00000 0.00000 -0.00002 -0.00002 2.20951 D1 3.04239 0.00000 0.00000 -0.00010 -0.00010 3.04229 D2 -0.11729 0.00000 0.00000 0.00001 0.00001 -0.11728 D3 -1.86030 0.00000 0.00000 -0.00025 -0.00025 -1.86056 D4 -2.24845 0.00000 0.00000 -0.00033 -0.00033 -2.24878 D5 2.77871 0.00000 0.00000 -0.00011 -0.00011 2.77860 D6 0.07062 0.00000 0.00000 -0.00016 -0.00016 0.07046 D7 1.26098 0.00000 0.00000 -0.00012 -0.00012 1.26085 D8 0.87283 0.00000 0.00000 -0.00020 -0.00020 0.87262 D9 -0.38319 0.00000 0.00000 0.00002 0.00002 -0.38318 D10 -3.09129 0.00000 0.00000 -0.00003 -0.00003 -3.09132 D11 -3.04230 0.00000 0.00000 0.00000 0.00000 -3.04229 D12 1.75756 -0.00001 0.00000 -0.00011 -0.00011 1.75745 D13 0.11716 0.00000 0.00000 0.00012 0.00012 0.11728 D14 -1.76783 -0.00001 0.00000 -0.00116 -0.00117 -1.76899 D15 1.86092 0.00000 0.00000 -0.00037 -0.00037 1.86056 D16 2.24920 0.00000 0.00000 -0.00041 -0.00041 2.24879 D17 -0.07023 0.00000 0.00000 -0.00023 -0.00023 -0.07046 D18 -2.77826 0.00000 0.00000 -0.00034 -0.00034 -2.77860 D19 -1.26062 0.00000 0.00000 -0.00023 -0.00023 -1.26085 D20 -0.87234 0.00000 0.00000 -0.00028 -0.00028 -0.87262 D21 3.09141 0.00000 0.00000 -0.00009 -0.00009 3.09132 D22 0.38338 0.00000 0.00000 -0.00021 -0.00021 0.38318 D23 -0.00042 0.00000 0.00000 0.00042 0.00042 0.00000 D24 2.03801 0.00000 0.00000 0.00045 0.00045 2.03846 D25 -2.20321 0.00000 0.00000 0.00046 0.00046 -2.20275 D26 -2.03892 0.00000 0.00000 0.00046 0.00046 -2.03846 D27 -0.00050 0.00000 0.00000 0.00050 0.00050 0.00000 D28 2.04147 0.00000 0.00000 0.00051 0.00051 2.04198 D29 2.20221 0.00000 0.00000 0.00054 0.00054 2.20275 D30 -2.04255 0.00000 0.00000 0.00058 0.00058 -2.04198 D31 -0.00059 0.00000 0.00000 0.00059 0.00059 0.00000 D32 1.43905 0.00000 0.00000 0.00094 0.00094 1.43998 D33 1.81743 0.00000 0.00000 0.00128 0.00127 1.81870 D34 1.48288 0.00001 0.00000 0.00031 0.00031 1.48319 D35 -2.78173 0.00000 0.00000 0.00082 0.00082 -2.78091 D36 -2.40335 -0.00001 0.00000 0.00116 0.00116 -2.40220 D37 -2.73789 0.00000 0.00000 0.00019 0.00019 -2.73771 D38 -0.77486 0.00000 0.00000 0.00086 0.00086 -0.77400 D39 -0.39648 0.00000 0.00000 0.00120 0.00120 -0.39528 D40 -0.73102 0.00000 0.00000 0.00023 0.00023 -0.73079 D41 0.57371 0.00000 0.00000 -0.00038 -0.00038 0.57333 D42 -2.97634 0.00000 0.00000 -0.00031 -0.00031 -2.97665 D43 -1.16897 0.00000 0.00000 -0.00042 -0.00042 -1.16939 D44 -1.27324 0.00000 0.00000 -0.00008 -0.00008 -1.27332 D45 2.77887 0.00000 0.00000 -0.00032 -0.00032 2.77855 D46 -0.77119 0.00000 0.00000 -0.00025 -0.00025 -0.77144 D47 1.03619 0.00000 0.00000 -0.00036 -0.00036 1.03583 D48 0.93191 0.00000 0.00000 -0.00002 -0.00002 0.93189 D49 -1.49455 0.00000 0.00000 -0.00025 -0.00025 -1.49480 D50 1.23858 0.00000 0.00000 -0.00018 -0.00018 1.23840 D51 3.04596 0.00000 0.00000 -0.00029 -0.00029 3.04567 D52 2.94169 0.00000 0.00000 0.00005 0.00005 2.94173 D53 -0.57290 0.00000 0.00000 -0.00043 -0.00043 -0.57334 D54 2.97704 0.00000 0.00000 -0.00039 -0.00039 2.97665 D55 1.16976 0.00000 0.00000 -0.00037 -0.00037 1.16939 D56 1.27333 0.00000 0.00000 -0.00001 -0.00001 1.27332 D57 -2.77812 0.00000 0.00000 -0.00043 -0.00043 -2.77855 D58 0.77183 0.00000 0.00000 -0.00039 -0.00039 0.77144 D59 -1.03546 0.00000 0.00000 -0.00037 -0.00037 -1.03583 D60 -0.93189 0.00000 0.00000 0.00000 0.00000 -0.93189 D61 1.49527 0.00000 0.00000 -0.00047 -0.00047 1.49480 D62 -1.23797 0.00000 0.00000 -0.00043 -0.00043 -1.23840 D63 -3.04526 0.00000 0.00000 -0.00041 -0.00041 -3.04567 D64 -2.94169 0.00000 0.00000 -0.00005 -0.00005 -2.94173 D65 -2.16791 -0.00001 0.00000 0.00089 0.00089 -2.16702 D66 -1.63697 -0.00001 0.00000 0.00091 0.00091 -1.63605 D67 2.28341 -0.00001 0.00000 0.00031 0.00031 2.28371 D68 -1.35809 -0.00001 0.00000 0.00019 0.00019 -1.35790 D69 0.61371 0.00000 0.00000 -0.00022 -0.00022 0.61349 D70 1.14466 0.00000 0.00000 -0.00020 -0.00020 1.14446 D71 -1.21815 0.00000 0.00000 -0.00081 -0.00081 -1.21896 D72 1.42354 0.00000 0.00000 -0.00093 -0.00093 1.42261 D73 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D74 -2.89430 0.00000 0.00000 0.00019 0.00019 -2.89411 D75 2.89397 0.00000 0.00000 0.00014 0.00014 2.89411 D76 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D77 -2.78127 0.00000 0.00000 0.00005 0.00005 -2.78123 D78 -0.06483 0.00000 0.00000 0.00003 0.00003 -0.06480 D79 1.71495 0.00000 0.00000 0.00014 0.00014 1.71510 D80 1.30118 0.00000 0.00000 0.00002 0.00002 1.30121 D81 0.60962 0.00000 0.00000 0.00002 0.00002 0.60964 D82 -2.95713 0.00000 0.00000 0.00000 0.00000 -2.95712 D83 -1.17734 0.00000 0.00000 0.00011 0.00011 -1.17723 D84 -1.59111 0.00000 0.00000 0.00000 0.00000 -1.59112 D85 -0.60957 0.00000 0.00000 -0.00007 -0.00007 -0.60964 D86 2.95724 0.00000 0.00000 -0.00012 -0.00012 2.95712 D87 1.17720 0.00000 0.00000 0.00003 0.00003 1.17723 D88 1.59120 0.00000 0.00000 -0.00008 -0.00008 1.59112 D89 2.78121 0.00000 0.00000 0.00002 0.00002 2.78123 D90 0.06483 0.00000 0.00000 -0.00003 -0.00003 0.06480 D91 -1.71521 0.00000 0.00000 0.00011 0.00011 -1.71510 D92 -1.30121 0.00000 0.00000 0.00000 0.00000 -1.30121 D93 0.84169 -0.00001 0.00000 -0.00073 -0.00073 0.84096 D94 -1.09802 0.00000 0.00000 -0.00081 -0.00081 -1.09883 D95 2.95016 -0.00001 0.00000 -0.00083 -0.00083 2.94933 D96 1.01044 -0.00001 0.00000 -0.00090 -0.00090 1.00954 D97 -0.84035 0.00000 0.00000 -0.00061 -0.00061 -0.84096 D98 -0.41393 0.00000 0.00000 0.00012 0.00012 -0.41381 D99 1.09958 0.00000 0.00000 -0.00075 -0.00075 1.09883 D100 -2.94867 0.00000 0.00000 -0.00066 -0.00066 -2.94933 D101 -2.52224 0.00000 0.00000 0.00007 0.00007 -2.52218 D102 -1.00873 0.00000 0.00000 -0.00081 -0.00081 -1.00954 D103 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D104 -0.97221 0.00000 0.00000 0.00053 0.00053 -0.97168 D105 -1.79660 0.00000 0.00000 0.00064 0.00064 -1.79596 D106 -1.80602 0.00000 0.00000 0.00108 0.00108 -1.80494 D107 2.66965 0.00000 0.00000 0.00039 0.00039 2.67004 D108 1.79543 0.00000 0.00000 0.00053 0.00053 1.79596 D109 0.82346 0.00000 0.00000 0.00083 0.00083 0.82429 D110 -0.00094 0.00000 0.00000 0.00094 0.00094 0.00000 D111 -0.01035 0.00000 0.00000 0.00137 0.00137 -0.00898 D112 -1.81787 0.00000 0.00000 0.00069 0.00069 -1.81718 D113 1.80394 0.00000 0.00000 0.00100 0.00100 1.80494 D114 0.83196 0.00000 0.00000 0.00130 0.00130 0.83326 D115 0.00757 0.00000 0.00000 0.00141 0.00141 0.00898 D116 -0.00185 0.00000 0.00000 0.00185 0.00185 0.00000 D117 -1.80937 0.00000 0.00000 0.00116 0.00116 -1.80821 D118 -2.67024 0.00000 0.00000 0.00020 0.00020 -2.67004 D119 2.64097 0.00000 0.00000 0.00050 0.00050 2.64147 D120 1.81657 0.00000 0.00000 0.00061 0.00061 1.81718 D121 1.80716 0.00000 0.00000 0.00105 0.00105 1.80821 D122 -0.00036 0.00000 0.00000 0.00036 0.00036 0.00000 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002265 0.001800 NO RMS Displacement 0.000494 0.001200 YES Predicted change in Energy=-3.239328D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-263|Freq|RHF|3-21G|C10H10O3|JL5810|12-Mar-2013|0||#N Geo m=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Exo TS HF 3- 21G optimisation frequency||0,1|C,1.9798939528,-0.4912291346,2.7227560 384|C,2.1125767578,1.7252675868,3.2787789909|O,1.6374801429,0.80682296 7,2.3416467074|O,1.8554123021,2.8867138169,3.2166531849|O,1.5959236188 ,-1.4496828563,2.1288014203|C,4.7307163042,1.5106881601,2.0119858157|C ,4.6394529852,0.0015964815,1.6324060026|H,3.8785184746,2.0648287429,1. 6501523348|H,5.6000725541,1.9371600905,1.5230321944|H,3.7403974041,-0. 2158127271,1.0768805151|H,5.4681805547,-0.2391996105,0.9751665335|C,5. 5869520782,-0.5376674873,3.8798965863|H,5.9607616935,-1.2758955883,4.5 632209667|C,5.6682485202,0.815407424,4.2204085892|H,6.1032214997,1.096 5016244,5.1603192408|C,4.7816627904,-0.9126069999,2.8368653127|H,4.571 5833236,-1.9518963853,2.6660153502|C,4.9404399747,1.7261214135,3.50077 99259|H,4.8538188207,2.7392497977,3.8464401288|C,2.8649756183,-0.36762 35798,3.9042544011|H,2.9851295607,-1.1944752802,4.5619597902|C,2.94440 04024,0.9619701617,4.2379001266|H,3.1375701762,1.3627519422,5.20364089 35||Version=EM64W-G09RevC.01|State=1-A|HF=-605.6035912|RMSD=1.138e-009 |RMSF=1.727e-005|ZeroPoint=0.1954529|Thermal=0.204913|Dipole=1.9664409 ,-0.4162947,1.1898435|DipoleDeriv=1.1470743,0.1388462,0.2846438,0.2484 022,1.6340236,0.2593048,0.8764845,0.3332362,0.8857094,1.0793648,-0.181 4146,0.1968863,-0.5542807,1.8055165,0.1791886,0.6554463,0.0426342,0.78 19919,-0.6333861,0.0092706,-0.2070615,0.0354148,-1.3083892,-0.1581241, -0.3116247,-0.151841,-0.6662421,-0.6080593,0.2189747,-0.029716,0.42746 75,-1.2207068,-0.084411,-0.1816297,0.087244,-0.4678953,-0.6817222,-0.2 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BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 12:49:46 2013.