Entering Link 1 = C:\G09W\l1.exe PID= 984. 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 04-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\maw210\Desktop\1.PhysComp\Day 6\cyclohexa13diene_opt_maw_s tep2.chk ---------------------------------------- # opt=(ts,modredundant,noeigen) freq am1 ---------------------------------------- 1/5=1,11=1,14=-1,18=120,26=1,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------- cyclohexa13diene_ts_maw_step2 ----------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.33926 -0.6882 -0.66378 C 1.3414 -1.34797 0.11044 C 1.34379 1.34658 0.10724 C 2.34043 0.6834 -0.66538 C 0.98823 -0.7604 1.43625 H -0.01647 -1.14143 1.76652 H 1.73598 -1.13306 2.18982 C 0.99005 0.76278 1.43459 H -0.01346 1.1471 1.76466 H 1.73925 1.13528 2.18682 H 1.217 2.43679 0.00783 H 1.21317 -2.43823 0.01349 O -2.09702 0.00128 0.26133 C -0.27932 0.72064 -1.06906 C -0.28015 -0.72224 -1.06813 H -0.00577 1.3182 -1.94433 H -0.00633 -1.32137 -1.94226 C -1.43733 1.14147 -0.23662 O -1.90595 2.2176 0.10063 C -1.43927 -1.14028 -0.23611 O -1.91052 -2.2152 0.10117 H 3.00208 1.26357 -1.32349 H 2.99994 -1.27097 -1.32056 The following ModRedundant input section has been read: B 2 15 D B 3 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4249 estimate D2E/DX2 ! ! R2 R(1,4) 1.3716 estimate D2E/DX2 ! ! R3 R(1,15) 2.6507 estimate D2E/DX2 ! ! R4 R(1,23) 1.0989 estimate D2E/DX2 ! ! R5 R(2,5) 1.4926 estimate D2E/DX2 ! ! R6 R(2,12) 1.102 estimate D2E/DX2 ! ! R7 R(2,15) 2.1 calc D2E/DXDY, step= 0.0026 ! ! R8 R(2,17) 2.4557 estimate D2E/DX2 ! ! R9 R(3,4) 1.4248 estimate D2E/DX2 ! ! R10 R(3,8) 1.4926 estimate D2E/DX2 ! ! R11 R(3,11) 1.102 estimate D2E/DX2 ! ! R12 R(3,14) 2.1 calc D2E/DXDY, step= 0.0026 ! ! R13 R(3,16) 2.4558 estimate D2E/DX2 ! ! R14 R(4,14) 2.6509 estimate D2E/DX2 ! ! R15 R(4,22) 1.0989 estimate D2E/DX2 ! ! R16 R(5,6) 1.1241 estimate D2E/DX2 ! ! R17 R(5,7) 1.1251 estimate D2E/DX2 ! ! R18 R(5,8) 1.5232 estimate D2E/DX2 ! ! R19 R(6,20) 2.4566 estimate D2E/DX2 ! ! R20 R(8,9) 1.1241 estimate D2E/DX2 ! ! R21 R(8,10) 1.1251 estimate D2E/DX2 ! ! R22 R(9,18) 2.4561 estimate D2E/DX2 ! ! R23 R(11,14) 2.5187 estimate D2E/DX2 ! ! R24 R(12,15) 2.5188 estimate D2E/DX2 ! ! R25 R(13,18) 1.4083 estimate D2E/DX2 ! ! R26 R(13,20) 1.4083 estimate D2E/DX2 ! ! R27 R(14,15) 1.4429 estimate D2E/DX2 ! ! R28 R(14,16) 1.0945 estimate D2E/DX2 ! ! R29 R(14,18) 1.487 estimate D2E/DX2 ! ! R30 R(15,17) 1.0945 estimate D2E/DX2 ! ! R31 R(15,20) 1.4868 estimate D2E/DX2 ! ! R32 R(18,19) 1.2212 estimate D2E/DX2 ! ! R33 R(20,21) 1.2212 estimate D2E/DX2 ! ! A1 A(2,1,4) 117.6615 estimate D2E/DX2 ! ! A2 A(2,1,23) 120.015 estimate D2E/DX2 ! ! A3 A(4,1,15) 90.774 estimate D2E/DX2 ! ! A4 A(4,1,23) 121.9475 estimate D2E/DX2 ! ! A5 A(15,1,23) 119.7468 estimate D2E/DX2 ! ! A6 A(1,2,5) 117.7787 estimate D2E/DX2 ! ! A7 A(1,2,12) 119.4564 estimate D2E/DX2 ! ! A8 A(1,2,17) 85.7072 estimate D2E/DX2 ! ! A9 A(5,2,12) 116.1078 estimate D2E/DX2 ! ! A10 A(5,2,15) 101.4499 estimate D2E/DX2 ! ! A11 A(5,2,17) 127.4713 estimate D2E/DX2 ! ! A12 A(12,2,17) 82.7227 estimate D2E/DX2 ! ! A13 A(4,3,8) 117.7722 estimate D2E/DX2 ! ! A14 A(4,3,11) 119.4736 estimate D2E/DX2 ! ! A15 A(4,3,16) 85.757 estimate D2E/DX2 ! ! A16 A(8,3,11) 116.0964 estimate D2E/DX2 ! ! A17 A(8,3,14) 101.4418 estimate D2E/DX2 ! ! A18 A(8,3,16) 127.4559 estimate D2E/DX2 ! ! A19 A(11,3,16) 82.6952 estimate D2E/DX2 ! ! A20 A(1,4,3) 117.6606 estimate D2E/DX2 ! ! A21 A(1,4,14) 90.767 estimate D2E/DX2 ! ! A22 A(1,4,22) 121.9503 estimate D2E/DX2 ! ! A23 A(3,4,22) 120.0132 estimate D2E/DX2 ! ! A24 A(14,4,22) 119.7635 estimate D2E/DX2 ! ! A25 A(2,5,6) 109.8172 estimate D2E/DX2 ! ! A26 A(2,5,7) 107.8963 estimate D2E/DX2 ! ! A27 A(2,5,8) 113.105 estimate D2E/DX2 ! ! A28 A(6,5,7) 106.5551 estimate D2E/DX2 ! ! A29 A(6,5,8) 109.898 estimate D2E/DX2 ! ! A30 A(7,5,8) 109.3389 estimate D2E/DX2 ! ! A31 A(5,6,20) 106.1392 estimate D2E/DX2 ! ! A32 A(3,8,5) 113.103 estimate D2E/DX2 ! ! A33 A(3,8,9) 109.8139 estimate D2E/DX2 ! ! A34 A(3,8,10) 107.894 estimate D2E/DX2 ! ! A35 A(5,8,9) 109.9068 estimate D2E/DX2 ! ! A36 A(5,8,10) 109.3381 estimate D2E/DX2 ! ! A37 A(9,8,10) 106.5545 estimate D2E/DX2 ! ! A38 A(8,9,18) 106.1099 estimate D2E/DX2 ! ! A39 A(18,13,20) 108.2172 estimate D2E/DX2 ! ! A40 A(3,14,15) 107.3462 estimate D2E/DX2 ! ! A41 A(3,14,18) 101.7699 estimate D2E/DX2 ! ! A42 A(4,14,11) 50.0115 estimate D2E/DX2 ! ! A43 A(4,14,15) 89.2217 estimate D2E/DX2 ! ! A44 A(4,14,16) 83.2494 estimate D2E/DX2 ! ! A45 A(4,14,18) 133.4988 estimate D2E/DX2 ! ! A46 A(11,14,15) 132.9551 estimate D2E/DX2 ! ! A47 A(11,14,16) 79.7141 estimate D2E/DX2 ! ! A48 A(11,14,18) 91.7456 estimate D2E/DX2 ! ! A49 A(15,14,16) 123.1345 estimate D2E/DX2 ! ! A50 A(15,14,18) 106.392 estimate D2E/DX2 ! ! A51 A(16,14,18) 119.197 estimate D2E/DX2 ! ! A52 A(1,15,12) 50.012 estimate D2E/DX2 ! ! A53 A(1,15,14) 89.2373 estimate D2E/DX2 ! ! A54 A(1,15,17) 83.2028 estimate D2E/DX2 ! ! A55 A(1,15,20) 133.5246 estimate D2E/DX2 ! ! A56 A(2,15,14) 107.3308 estimate D2E/DX2 ! ! A57 A(2,15,20) 101.7797 estimate D2E/DX2 ! ! A58 A(12,15,14) 132.9377 estimate D2E/DX2 ! ! A59 A(12,15,17) 79.7307 estimate D2E/DX2 ! ! A60 A(12,15,20) 91.7391 estimate D2E/DX2 ! ! A61 A(14,15,17) 123.1419 estimate D2E/DX2 ! ! A62 A(14,15,20) 106.3781 estimate D2E/DX2 ! ! A63 A(17,15,20) 119.2116 estimate D2E/DX2 ! ! A64 A(9,18,13) 89.1585 estimate D2E/DX2 ! ! A65 A(9,18,14) 90.3056 estimate D2E/DX2 ! ! A66 A(9,18,19) 89.7378 estimate D2E/DX2 ! ! A67 A(13,18,14) 109.489 estimate D2E/DX2 ! ! A68 A(13,18,19) 115.8519 estimate D2E/DX2 ! ! A69 A(14,18,19) 134.6545 estimate D2E/DX2 ! ! A70 A(6,20,13) 89.0222 estimate D2E/DX2 ! ! A71 A(6,20,15) 90.2745 estimate D2E/DX2 ! ! A72 A(6,20,21) 89.8818 estimate D2E/DX2 ! ! A73 A(13,20,15) 109.5039 estimate D2E/DX2 ! ! A74 A(13,20,21) 115.8316 estimate D2E/DX2 ! ! A75 A(15,20,21) 134.6599 estimate D2E/DX2 ! ! D1 D(4,1,2,5) -39.0228 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 170.6665 estimate D2E/DX2 ! ! D3 D(4,1,2,17) 91.519 estimate D2E/DX2 ! ! D4 D(23,1,2,5) 147.8785 estimate D2E/DX2 ! ! D5 D(23,1,2,12) -2.4321 estimate D2E/DX2 ! ! D6 D(23,1,2,17) -81.5797 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0004 estimate D2E/DX2 ! ! D8 D(2,1,4,14) -46.5542 estimate D2E/DX2 ! ! D9 D(2,1,4,22) -172.9567 estimate D2E/DX2 ! ! D10 D(15,1,4,3) 46.5718 estimate D2E/DX2 ! ! D11 D(15,1,4,14) 0.0172 estimate D2E/DX2 ! ! D12 D(15,1,4,22) -126.3853 estimate D2E/DX2 ! ! D13 D(23,1,4,3) 172.9572 estimate D2E/DX2 ! ! D14 D(23,1,4,14) 126.4026 estimate D2E/DX2 ! ! D15 D(23,1,4,22) 0.0001 estimate D2E/DX2 ! ! D16 D(4,1,15,12) -154.2335 estimate D2E/DX2 ! ! D17 D(4,1,15,14) -0.0316 estimate D2E/DX2 ! ! D18 D(4,1,15,17) 123.4879 estimate D2E/DX2 ! ! D19 D(4,1,15,20) -112.135 estimate D2E/DX2 ! ! D20 D(23,1,15,12) 77.6526 estimate D2E/DX2 ! ! D21 D(23,1,15,14) -128.1455 estimate D2E/DX2 ! ! D22 D(23,1,15,17) -4.626 estimate D2E/DX2 ! ! D23 D(23,1,15,20) 119.7511 estimate D2E/DX2 ! ! D24 D(1,2,5,6) 160.4665 estimate D2E/DX2 ! ! D25 D(1,2,5,7) -83.771 estimate D2E/DX2 ! ! D26 D(1,2,5,8) 37.3007 estimate D2E/DX2 ! ! D27 D(12,2,5,6) -48.2367 estimate D2E/DX2 ! ! D28 D(12,2,5,7) 67.5258 estimate D2E/DX2 ! ! D29 D(12,2,5,8) -171.4025 estimate D2E/DX2 ! ! D30 D(15,2,5,6) 57.7856 estimate D2E/DX2 ! ! D31 D(15,2,5,7) 173.5481 estimate D2E/DX2 ! ! D32 D(15,2,5,8) -65.3802 estimate D2E/DX2 ! ! D33 D(17,2,5,6) 53.178 estimate D2E/DX2 ! ! D34 D(17,2,5,7) 168.9405 estimate D2E/DX2 ! ! D35 D(17,2,5,8) -69.9878 estimate D2E/DX2 ! ! D36 D(5,2,15,14) 61.1048 estimate D2E/DX2 ! ! D37 D(5,2,15,20) -50.4146 estimate D2E/DX2 ! ! D38 D(8,3,4,1) 39.0414 estimate D2E/DX2 ! ! D39 D(8,3,4,22) -147.8592 estimate D2E/DX2 ! ! D40 D(11,3,4,1) -170.6528 estimate D2E/DX2 ! ! D41 D(11,3,4,22) 2.4465 estimate D2E/DX2 ! ! D42 D(16,3,4,1) -91.511 estimate D2E/DX2 ! ! D43 D(16,3,4,22) 81.5883 estimate D2E/DX2 ! ! D44 D(4,3,8,5) -37.3613 estimate D2E/DX2 ! ! D45 D(4,3,8,9) -160.5347 estimate D2E/DX2 ! ! D46 D(4,3,8,10) 83.7066 estimate D2E/DX2 ! ! D47 D(11,3,8,5) 171.3383 estimate D2E/DX2 ! ! D48 D(11,3,8,9) 48.1649 estimate D2E/DX2 ! ! D49 D(11,3,8,10) -67.5938 estimate D2E/DX2 ! ! D50 D(14,3,8,5) 65.3348 estimate D2E/DX2 ! ! D51 D(14,3,8,9) -57.8386 estimate D2E/DX2 ! ! D52 D(14,3,8,10) -173.5974 estimate D2E/DX2 ! ! D53 D(16,3,8,5) 69.9827 estimate D2E/DX2 ! ! D54 D(16,3,8,9) -53.1907 estimate D2E/DX2 ! ! D55 D(16,3,8,10) -168.9494 estimate D2E/DX2 ! ! D56 D(8,3,14,15) -61.1802 estimate D2E/DX2 ! ! D57 D(8,3,14,18) 50.3557 estimate D2E/DX2 ! ! D58 D(1,4,14,11) 154.2402 estimate D2E/DX2 ! ! D59 D(1,4,14,15) -0.0316 estimate D2E/DX2 ! ! D60 D(1,4,14,16) -123.5415 estimate D2E/DX2 ! ! D61 D(1,4,14,18) 112.0661 estimate D2E/DX2 ! ! D62 D(22,4,14,11) -77.6397 estimate D2E/DX2 ! ! D63 D(22,4,14,15) 128.0884 estimate D2E/DX2 ! ! D64 D(22,4,14,16) 4.5785 estimate D2E/DX2 ! ! D65 D(22,4,14,18) -119.8139 estimate D2E/DX2 ! ! D66 D(2,5,6,20) -41.0867 estimate D2E/DX2 ! ! D67 D(7,5,6,20) -157.6948 estimate D2E/DX2 ! ! D68 D(8,5,6,20) 83.9455 estimate D2E/DX2 ! ! D69 D(2,5,8,3) 0.0365 estimate D2E/DX2 ! ! D70 D(2,5,8,9) 123.1585 estimate D2E/DX2 ! ! D71 D(2,5,8,10) -120.2107 estimate D2E/DX2 ! ! D72 D(6,5,8,3) -123.0846 estimate D2E/DX2 ! ! D73 D(6,5,8,9) 0.0374 estimate D2E/DX2 ! ! D74 D(6,5,8,10) 116.6682 estimate D2E/DX2 ! ! D75 D(7,5,8,3) 120.2884 estimate D2E/DX2 ! ! D76 D(7,5,8,9) -116.5895 estimate D2E/DX2 ! ! D77 D(7,5,8,10) 0.0412 estimate D2E/DX2 ! ! D78 D(5,6,20,13) -105.1612 estimate D2E/DX2 ! ! D79 D(5,6,20,15) 4.341 estimate D2E/DX2 ! ! D80 D(5,6,20,21) 139.0008 estimate D2E/DX2 ! ! D81 D(3,8,9,18) 41.1709 estimate D2E/DX2 ! ! D82 D(5,8,9,18) -83.8626 estimate D2E/DX2 ! ! D83 D(10,8,9,18) 157.7743 estimate D2E/DX2 ! ! D84 D(8,9,18,13) 105.04 estimate D2E/DX2 ! ! D85 D(8,9,18,14) -4.4466 estimate D2E/DX2 ! ! D86 D(8,9,18,19) -139.1005 estimate D2E/DX2 ! ! D87 D(20,13,18,9) -91.4177 estimate D2E/DX2 ! ! D88 D(20,13,18,14) -1.3913 estimate D2E/DX2 ! ! D89 D(20,13,18,19) 179.2815 estimate D2E/DX2 ! ! D90 D(18,13,20,6) 91.3665 estimate D2E/DX2 ! ! D91 D(18,13,20,15) 1.4216 estimate D2E/DX2 ! ! D92 D(18,13,20,21) -179.2382 estimate D2E/DX2 ! ! D93 D(3,14,15,1) -27.1712 estimate D2E/DX2 ! ! D94 D(3,14,15,2) 0.0479 estimate D2E/DX2 ! ! D95 D(3,14,15,12) -0.0765 estimate D2E/DX2 ! ! D96 D(3,14,15,17) -108.5411 estimate D2E/DX2 ! ! D97 D(3,14,15,20) 108.3856 estimate D2E/DX2 ! ! D98 D(4,14,15,1) 0.0163 estimate D2E/DX2 ! ! D99 D(4,14,15,2) 27.2354 estimate D2E/DX2 ! ! D100 D(4,14,15,12) 27.111 estimate D2E/DX2 ! ! D101 D(4,14,15,17) -81.3536 estimate D2E/DX2 ! ! D102 D(4,14,15,20) 135.5731 estimate D2E/DX2 ! ! D103 D(11,14,15,1) -27.0124 estimate D2E/DX2 ! ! D104 D(11,14,15,2) 0.2066 estimate D2E/DX2 ! ! D105 D(11,14,15,12) 0.0823 estimate D2E/DX2 ! ! D106 D(11,14,15,17) -108.3823 estimate D2E/DX2 ! ! D107 D(11,14,15,20) 108.5443 estimate D2E/DX2 ! ! D108 D(16,14,15,1) 81.4326 estimate D2E/DX2 ! ! D109 D(16,14,15,2) 108.6517 estimate D2E/DX2 ! ! D110 D(16,14,15,12) 108.5273 estimate D2E/DX2 ! ! D111 D(16,14,15,17) 0.0627 estimate D2E/DX2 ! ! D112 D(16,14,15,20) -143.0106 estimate D2E/DX2 ! ! D113 D(18,14,15,1) -135.51 estimate D2E/DX2 ! ! D114 D(18,14,15,2) -108.291 estimate D2E/DX2 ! ! D115 D(18,14,15,12) -108.4153 estimate D2E/DX2 ! ! D116 D(18,14,15,17) 143.12 estimate D2E/DX2 ! ! D117 D(18,14,15,20) 0.0467 estimate D2E/DX2 ! ! D118 D(3,14,18,9) -22.2207 estimate D2E/DX2 ! ! D119 D(3,14,18,13) -111.4361 estimate D2E/DX2 ! ! D120 D(3,14,18,19) 67.7126 estimate D2E/DX2 ! ! D121 D(4,14,18,9) -15.0122 estimate D2E/DX2 ! ! D122 D(4,14,18,13) -104.2277 estimate D2E/DX2 ! ! D123 D(4,14,18,19) 74.9211 estimate D2E/DX2 ! ! D124 D(11,14,18,9) -45.9854 estimate D2E/DX2 ! ! D125 D(11,14,18,13) -135.2009 estimate D2E/DX2 ! ! D126 D(11,14,18,19) 43.9479 estimate D2E/DX2 ! ! D127 D(15,14,18,9) 90.0352 estimate D2E/DX2 ! ! D128 D(15,14,18,13) 0.8198 estimate D2E/DX2 ! ! D129 D(15,14,18,19) 179.9685 estimate D2E/DX2 ! ! D130 D(16,14,18,9) -125.1719 estimate D2E/DX2 ! ! D131 D(16,14,18,13) 145.6126 estimate D2E/DX2 ! ! D132 D(16,14,18,19) -35.2386 estimate D2E/DX2 ! ! D133 D(1,15,20,6) 15.1115 estimate D2E/DX2 ! ! D134 D(1,15,20,13) 104.1714 estimate D2E/DX2 ! ! D135 D(1,15,20,21) -74.9935 estimate D2E/DX2 ! ! D136 D(2,15,20,6) 22.2792 estimate D2E/DX2 ! ! D137 D(2,15,20,13) 111.3391 estimate D2E/DX2 ! ! D138 D(2,15,20,21) -67.8258 estimate D2E/DX2 ! ! D139 D(12,15,20,6) 46.0347 estimate D2E/DX2 ! ! D140 D(12,15,20,13) 135.0947 estimate D2E/DX2 ! ! D141 D(12,15,20,21) -44.0703 estimate D2E/DX2 ! ! D142 D(14,15,20,6) -89.959 estimate D2E/DX2 ! ! D143 D(14,15,20,13) -0.8991 estimate D2E/DX2 ! ! D144 D(14,15,20,21) 179.936 estimate D2E/DX2 ! ! D145 D(17,15,20,6) 125.2355 estimate D2E/DX2 ! ! D146 D(17,15,20,13) -145.7046 estimate D2E/DX2 ! ! D147 D(17,15,20,21) 35.1305 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.339265 -0.688196 -0.663783 2 6 0 1.341402 -1.347973 0.110435 3 6 0 1.343790 1.346582 0.107241 4 6 0 2.340430 0.683400 -0.665376 5 6 0 0.988229 -0.760398 1.436247 6 1 0 -0.016470 -1.141433 1.766519 7 1 0 1.735982 -1.133059 2.189820 8 6 0 0.990051 0.762781 1.434589 9 1 0 -0.013457 1.147099 1.764664 10 1 0 1.739247 1.135279 2.186821 11 1 0 1.216996 2.436790 0.007832 12 1 0 1.213165 -2.438230 0.013494 13 8 0 -2.097021 0.001279 0.261326 14 6 0 -0.279325 0.720643 -1.069065 15 6 0 -0.280148 -0.722244 -1.068132 16 1 0 -0.005766 1.318197 -1.944328 17 1 0 -0.006335 -1.321369 -1.942260 18 6 0 -1.437328 1.141471 -0.236621 19 8 0 -1.905952 2.217599 0.100629 20 6 0 -1.439274 -1.140284 -0.236114 21 8 0 -1.910520 -2.215198 0.101165 22 1 0 3.002076 1.263568 -1.323486 23 1 0 2.999943 -1.270970 -1.320560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424938 0.000000 3 C 2.392858 2.694558 0.000000 4 C 1.371597 2.392993 1.424794 0.000000 5 C 2.498126 1.492566 2.516355 2.886142 0.000000 6 H 3.414861 2.151532 3.285382 3.846961 1.124139 7 H 2.950407 2.127374 3.261835 3.437589 1.125114 8 C 2.885979 2.516369 1.492584 2.497934 1.523181 9 H 3.847202 3.285955 2.151503 3.414806 2.179399 10 H 3.436718 3.261319 2.127367 2.949686 2.172782 11 H 3.387638 3.788197 1.102049 2.188536 3.509232 12 H 2.188475 1.102045 3.788226 3.387648 2.211322 13 O 4.583866 3.696755 3.697670 4.584216 3.388120 14 C 3.001015 2.880477 2.099999 2.650937 3.174392 15 C 2.650656 2.099996 2.880750 3.000912 2.807516 16 H 3.341343 3.625655 2.455818 2.746511 4.091071 17 H 2.745405 2.455740 3.625087 3.340185 3.566252 18 C 4.218151 3.746881 2.809792 3.829506 3.506981 19 O 5.200946 4.822729 3.364453 4.579552 4.362181 20 C 3.829443 2.809874 3.748045 4.218560 2.972184 21 O 4.580126 3.365585 4.824609 5.201926 3.507369 22 H 2.164234 3.410882 2.191753 1.098854 3.970912 23 H 1.098853 2.191902 3.410723 2.164205 3.450748 6 7 8 9 10 6 H 0.000000 7 H 1.802871 0.000000 8 C 2.179288 2.172785 0.000000 9 H 2.288535 2.905239 1.124135 0.000000 10 H 2.905618 2.268342 1.125123 1.802867 0.000000 11 H 4.173500 4.215950 2.211209 2.502754 2.591268 12 H 2.503354 2.590985 3.509382 4.174420 4.215457 13 O 2.810710 4.438211 3.389165 2.813212 4.439643 14 C 3.402493 4.256524 2.807378 2.877945 3.853226 15 C 2.877584 3.853284 3.175266 3.404453 4.257120 16 H 4.451997 5.112095 3.566120 3.712944 4.488309 17 H 3.713155 4.488342 4.091402 4.453613 5.111897 18 C 3.353067 4.596846 2.971282 2.456131 3.995464 19 O 4.198623 5.371714 3.504680 2.737977 4.337175 20 C 2.456606 3.995930 3.509206 3.356812 4.599108 21 O 2.741131 4.339410 4.365741 4.203702 5.375542 22 H 4.944065 4.437356 3.450508 4.317832 3.732754 23 H 4.318053 3.733548 3.970724 4.944314 4.436340 11 12 13 14 15 11 H 0.000000 12 H 4.875024 0.000000 13 O 4.120519 4.119461 0.000000 14 C 2.518698 3.657587 2.364623 0.000000 15 C 3.657681 2.518830 2.364735 1.442888 0.000000 16 H 2.560727 4.407902 3.312480 1.094527 2.237500 17 H 4.407170 2.561158 3.313029 2.237590 1.094543 18 C 2.963620 4.461158 1.408255 1.486954 2.346041 19 O 3.132006 5.604751 2.230337 2.500995 3.556953 20 C 4.462145 2.963512 1.408278 2.345707 1.486803 21 O 5.606340 3.132865 2.230068 3.556599 2.500856 22 H 2.517015 4.323312 5.486874 3.335729 3.844691 23 H 4.323309 2.516897 5.486348 3.844914 3.335238 16 17 18 19 20 16 H 0.000000 17 H 2.639567 0.000000 18 C 2.235367 3.320019 0.000000 19 O 2.932828 4.506244 1.221228 0.000000 20 C 3.319197 2.235406 2.281756 3.406841 0.000000 21 O 4.505220 2.932651 3.406646 4.432799 1.221175 22 H 3.071733 4.014388 4.572143 5.198752 5.165895 23 H 4.015863 3.070302 5.165672 6.185281 4.571624 21 22 23 21 O 0.000000 22 H 6.185874 0.000000 23 H 5.198607 2.534540 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.339265 -0.688196 -0.663783 2 6 0 1.341402 -1.347973 0.110435 3 6 0 1.343790 1.346582 0.107241 4 6 0 2.340430 0.683400 -0.665376 5 6 0 0.988229 -0.760398 1.436247 6 1 0 -0.016470 -1.141433 1.766519 7 1 0 1.735982 -1.133059 2.189820 8 6 0 0.990051 0.762781 1.434589 9 1 0 -0.013457 1.147099 1.764664 10 1 0 1.739247 1.135279 2.186821 11 1 0 1.216996 2.436790 0.007832 12 1 0 1.213165 -2.438230 0.013494 13 8 0 -2.097021 0.001279 0.261326 14 6 0 -0.279325 0.720643 -1.069065 15 6 0 -0.280148 -0.722244 -1.068132 16 1 0 -0.005766 1.318197 -1.944328 17 1 0 -0.006335 -1.321369 -1.942260 18 6 0 -1.437328 1.141471 -0.236621 19 8 0 -1.905952 2.217599 0.100629 20 6 0 -1.439274 -1.140284 -0.236114 21 8 0 -1.910520 -2.215198 0.101165 22 1 0 3.002076 1.263568 -1.323486 23 1 0 2.999943 -1.270970 -1.320560 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2291408 0.8706046 0.6680147 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.8682943366 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.543338307844E-01 A.U. after 15 cycles Convg = 0.8475D-08 -V/T = 0.9988 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55120 -1.45598 -1.44142 -1.36513 -1.22264 Alpha occ. eigenvalues -- -1.19332 -1.17521 -0.97105 -0.88591 -0.87601 Alpha occ. eigenvalues -- -0.83140 -0.80284 -0.67657 -0.66302 -0.65348 Alpha occ. eigenvalues -- -0.65213 -0.62952 -0.58831 -0.58316 -0.56639 Alpha occ. eigenvalues -- -0.55449 -0.54358 -0.53854 -0.52699 -0.52639 Alpha occ. eigenvalues -- -0.48219 -0.47234 -0.45415 -0.45336 -0.44627 Alpha occ. eigenvalues -- -0.42937 -0.42302 -0.36722 -0.35103 Alpha virt. eigenvalues -- -0.03341 -0.01623 0.03054 0.05598 0.06484 Alpha virt. eigenvalues -- 0.07001 0.09836 0.11040 0.11503 0.11801 Alpha virt. eigenvalues -- 0.12109 0.12485 0.12848 0.13528 0.14387 Alpha virt. eigenvalues -- 0.14460 0.14832 0.15267 0.15501 0.15558 Alpha virt. eigenvalues -- 0.15859 0.16147 0.17064 0.17888 0.18856 Alpha virt. eigenvalues -- 0.19769 0.22899 0.23283 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150409 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.049954 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.049971 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150398 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.156085 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890642 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897771 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.156114 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890614 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897792 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.863624 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863632 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.264690 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.214378 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.214349 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838031 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.837995 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.680605 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.268280 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.680613 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.268233 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857910 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857907 Mulliken atomic charges: 1 1 C -0.150409 2 C -0.049954 3 C -0.049971 4 C -0.150398 5 C -0.156085 6 H 0.109358 7 H 0.102229 8 C -0.156114 9 H 0.109386 10 H 0.102208 11 H 0.136376 12 H 0.136368 13 O -0.264690 14 C -0.214378 15 C -0.214349 16 H 0.161969 17 H 0.162005 18 C 0.319395 19 O -0.268280 20 C 0.319387 21 O -0.268233 22 H 0.142090 23 H 0.142093 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008316 2 C 0.086414 3 C 0.086405 4 C -0.008309 5 C 0.055501 8 C 0.055480 13 O -0.264690 14 C -0.052409 15 C -0.052344 18 C 0.319395 19 O -0.268280 20 C 0.319387 21 O -0.268233 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6888 Y= -0.0049 Z= -1.6597 Tot= 5.9260 N-N= 4.698682943366D+02 E-N=-8.420172633475D+02 KE=-4.712074688359D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038424 0.000043409 0.000053688 2 6 -0.021829688 0.008455274 -0.015993616 3 6 -0.021964948 -0.008400006 -0.015862101 4 6 0.000026852 -0.000098090 -0.000030150 5 6 -0.000000843 0.000025539 -0.000000779 6 1 0.000006150 -0.000011258 0.000000769 7 1 0.000004252 0.000003725 -0.000002988 8 6 0.000012655 -0.000020160 0.000000716 9 1 0.000005116 -0.000002514 0.000009737 10 1 0.000000704 -0.000004057 -0.000004288 11 1 -0.000002560 -0.000019062 0.000016867 12 1 -0.000020946 0.000020294 0.000030080 13 8 0.000022253 0.000050090 -0.000053212 14 6 0.021911824 0.008526526 0.015848248 15 6 0.021891224 -0.008425568 0.015859096 16 1 0.000024647 0.000015634 0.000007860 17 1 -0.000002684 -0.000002228 0.000011562 18 6 0.000012071 0.000003491 0.000005092 19 8 -0.000001438 -0.000005219 -0.000004078 20 6 -0.000033504 -0.000011476 0.000065483 21 8 -0.000024280 -0.000137411 0.000032507 22 1 0.000003844 -0.000003393 0.000000302 23 1 -0.000002278 -0.000003540 0.000009206 ------------------------------------------------------------------- Cartesian Forces: Max 0.021964948 RMS 0.006825173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009482098 RMS 0.001451741 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00010968 RMS(Int)= 0.00026244 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00026244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.339174 -0.688126 -0.663874 2 6 0 1.341000 -1.347846 0.110215 3 6 0 1.343829 1.346607 0.107253 4 6 0 2.340455 0.683420 -0.665399 5 6 0 0.988005 -0.760304 1.436179 6 1 0 -0.016571 -1.141377 1.766541 7 1 0 1.735784 -1.132995 2.189711 8 6 0 0.989997 0.762847 1.434573 9 1 0 -0.013457 1.147141 1.764734 10 1 0 1.739248 1.135338 2.186754 11 1 0 1.217109 2.436820 0.007866 12 1 0 1.212890 -2.438306 0.013372 13 8 0 -2.096903 0.001198 0.261409 14 6 0 -0.279194 0.720602 -1.068970 15 6 0 -0.279915 -0.722361 -1.067953 16 1 0 -0.005698 1.318207 -1.944279 17 1 0 -0.006135 -1.321510 -1.942309 18 6 0 -1.437239 1.141404 -0.236547 19 8 0 -1.905917 2.217523 0.100659 20 6 0 -1.439121 -1.140365 -0.235998 21 8 0 -1.910401 -2.215279 0.101233 22 1 0 3.002150 1.263567 -1.323478 23 1 0 2.999891 -1.270873 -1.320636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425060 0.000000 3 C 2.392799 2.694456 0.000000 4 C 1.371548 2.393017 1.424806 0.000000 5 C 2.498217 1.492646 2.516292 2.886189 0.000000 6 H 3.414951 2.151521 3.285421 3.847049 1.124068 7 H 2.950413 2.127515 3.261700 3.437534 1.125114 8 C 2.886015 2.516377 1.492566 2.497985 1.523152 9 H 3.847235 3.285871 2.151571 3.414892 2.179271 10 H 3.436715 3.261414 2.127279 2.949653 2.172829 11 H 3.387558 3.788076 1.102043 2.188516 3.509154 12 H 2.188677 1.102222 3.788340 3.387817 2.211480 13 O 4.583677 3.696208 3.697638 4.584163 3.387717 14 C 3.000744 2.879928 2.099902 2.650814 3.174058 15 C 2.650298 2.099209 2.880674 3.000768 2.807087 16 H 3.341143 3.625243 2.455771 2.746439 4.090862 17 H 2.745186 2.455264 3.625183 3.340169 3.566153 18 C 4.217948 3.746362 2.809741 3.829444 3.506610 19 O 5.200779 4.822283 3.364429 4.579519 4.361863 20 C 3.829244 2.809268 3.748021 4.218504 2.971795 21 O 4.580008 3.365134 4.824632 5.201919 3.507106 22 H 2.164191 3.410920 2.191784 1.098854 3.970962 23 H 1.098853 2.192072 3.410661 2.164128 3.450854 6 7 8 9 10 6 H 0.000000 7 H 1.802746 0.000000 8 C 2.179323 2.172705 0.000000 9 H 2.288521 2.905077 1.124104 0.000000 10 H 2.905669 2.268338 1.125123 1.802836 0.000000 11 H 4.173535 4.215809 2.211167 2.502828 2.591146 12 H 2.503438 2.591082 3.509540 4.174522 4.215634 13 O 2.810459 4.437818 3.389008 2.813168 4.439513 14 C 3.402360 4.256167 2.807198 2.877921 3.853032 15 C 2.877374 3.852796 3.175084 3.404431 4.256898 16 H 4.451950 5.111852 3.566017 3.712964 4.488175 17 H 3.713236 4.488141 4.091473 4.453814 5.111910 18 C 3.352872 4.596488 2.971098 2.456077 3.995309 19 O 4.198452 5.371414 3.504529 2.737931 4.337066 20 C 2.456382 3.995516 3.509079 3.356804 4.598976 21 O 2.741005 4.339095 4.365700 4.203748 5.375497 22 H 4.944153 4.437307 3.450555 4.317927 3.732706 23 H 4.318156 3.733566 3.970751 4.944347 4.436311 11 12 13 14 15 11 H 0.000000 12 H 4.875130 0.000000 13 O 4.120584 4.119154 0.000000 14 C 2.518711 3.657387 2.364638 0.000000 15 C 3.657716 2.518372 2.364780 1.442963 0.000000 16 H 2.560746 4.407805 3.312508 1.094577 2.237647 17 H 4.407329 2.560848 3.313191 2.237744 1.094729 18 C 2.963681 4.460938 1.408257 1.486967 2.346115 19 O 3.132091 5.604580 2.230339 2.501006 3.557028 20 C 4.462205 2.963107 1.408281 2.345734 1.486821 21 O 5.606430 3.132477 2.230069 3.556628 2.500857 22 H 2.517016 4.323480 5.486874 3.335687 3.844627 23 H 4.323218 2.517111 5.486195 3.844698 3.334942 16 17 18 19 20 16 H 0.000000 17 H 2.639718 0.000000 18 C 2.235378 3.320185 0.000000 19 O 2.932809 4.506399 1.221228 0.000000 20 C 3.319263 2.235567 2.281770 3.406852 0.000000 21 O 4.505279 2.932766 3.406655 4.432804 1.221175 22 H 3.071731 4.014393 4.572146 5.198780 5.165888 23 H 4.015698 3.070054 5.165506 6.185138 4.571466 21 22 23 21 O 0.000000 22 H 6.185898 0.000000 23 H 5.198517 2.534442 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.339056 -0.688462 -0.663891 2 6 0 1.340784 -1.348034 0.110198 3 6 0 1.344015 1.346419 0.107236 4 6 0 2.340543 0.683084 -0.665415 5 6 0 0.987877 -0.760438 1.436163 6 1 0 -0.016756 -1.141362 1.766524 7 1 0 1.735601 -1.133241 2.189695 8 6 0 0.990096 0.762712 1.434557 9 1 0 -0.013301 1.147156 1.764717 10 1 0 1.739403 1.135091 2.186737 11 1 0 1.217458 2.436651 0.007849 12 1 0 1.212512 -2.438474 0.013355 13 8 0 -2.096917 0.001523 0.261393 14 6 0 -0.279102 0.720656 -1.068987 15 6 0 -0.280037 -0.722307 -1.067969 16 1 0 -0.005517 1.318221 -1.944296 17 1 0 -0.006347 -1.321496 -1.942325 18 6 0 -1.437084 1.141631 -0.236564 19 8 0 -1.905601 2.217819 0.100642 20 6 0 -1.439306 -1.140138 -0.236014 21 8 0 -1.910746 -2.214981 0.101217 22 1 0 3.002324 1.263132 -1.323495 23 1 0 2.999686 -1.271307 -1.320653 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2291733 0.8706939 0.6680612 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.8759929399 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.543811964596E-01 A.U. after 10 cycles Convg = 0.8519D-08 -V/T = 0.9988 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 -0.000040357 0.000049962 0.000054386 2 6 -0.021896015 0.008393834 -0.016018829 3 6 -0.022082224 -0.008380273 -0.015892532 4 6 0.000068102 -0.000148090 -0.000054097 5 6 0.000075791 -0.000008544 -0.000031399 6 1 -0.000035639 -0.000013702 0.000008768 7 1 0.000011705 -0.000002944 -0.000010822 8 6 0.000034987 -0.000021845 0.000012923 9 1 -0.000010752 0.000017575 0.000006314 10 1 0.000001092 -0.000012321 0.000005376 11 1 -0.000002352 -0.000011386 0.000015769 12 1 -0.000001403 0.000132985 0.000042851 13 8 0.000030912 0.000040396 -0.000058602 14 6 0.021963495 0.008613165 0.015882378 15 6 0.021991896 -0.008529758 0.015827230 16 1 0.000004691 -0.000015604 0.000024388 17 1 -0.000057911 0.000068010 0.000091407 18 6 0.000018703 -0.000011123 -0.000022482 19 8 -0.000000932 -0.000005247 -0.000001211 20 6 -0.000054071 -0.000006086 0.000052384 21 8 -0.000022678 -0.000135517 0.000033868 22 1 0.000008598 0.000001604 0.000009263 23 1 -0.000005638 -0.000015092 0.000022670 ------------------------------------------------------------------- Cartesian Forces: Max 0.022082224 RMS 0.006844836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009506016 RMS 0.001453506 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00010967 RMS(Int)= 0.00026244 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00026244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.339290 -0.688217 -0.663805 2 6 0 1.341441 -1.347998 0.110447 3 6 0 1.343388 1.346455 0.107021 4 6 0 2.340339 0.683329 -0.665467 5 6 0 0.988175 -0.760463 1.436232 6 1 0 -0.016470 -1.141476 1.766589 7 1 0 1.735984 -1.133118 2.189752 8 6 0 0.989827 0.762687 1.434521 9 1 0 -0.013558 1.147043 1.764686 10 1 0 1.739049 1.135215 2.186713 11 1 0 1.216721 2.436866 0.007710 12 1 0 1.213279 -2.438260 0.013528 13 8 0 -2.096903 0.001360 0.261409 14 6 0 -0.279091 0.720760 -1.068886 15 6 0 -0.280018 -0.722203 -1.068037 16 1 0 -0.005567 1.318337 -1.944377 17 1 0 -0.006267 -1.321380 -1.942212 18 6 0 -1.437175 1.141551 -0.236505 19 8 0 -1.905833 2.217680 0.100696 20 6 0 -1.439185 -1.140218 -0.236041 21 8 0 -1.910484 -2.215121 0.101195 22 1 0 3.002024 1.263471 -1.323562 23 1 0 3.000017 -1.270969 -1.320553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424949 0.000000 3 C 2.392882 2.694456 0.000000 4 C 1.371548 2.392934 1.424916 0.000000 5 C 2.498177 1.492548 2.516363 2.886178 0.000000 6 H 3.414948 2.151599 3.285298 3.846994 1.124108 7 H 2.950374 2.127286 3.261930 3.437587 1.125114 8 C 2.886026 2.516306 1.492665 2.498026 1.523152 9 H 3.847290 3.285994 2.151493 3.414895 2.179434 10 H 3.436663 3.261184 2.127508 2.949692 2.172701 11 H 3.387807 3.788311 1.102226 2.188738 3.509390 12 H 2.188454 1.102039 3.788105 3.387568 2.211280 13 O 4.583813 3.696723 3.697123 4.584026 3.387962 14 C 3.000871 2.880401 2.099212 2.650578 3.174209 15 C 2.650534 2.099898 2.880200 3.000642 2.807336 16 H 3.341328 3.625751 2.455342 2.746292 4.091143 17 H 2.745333 2.455694 3.624675 3.339984 3.566149 18 C 4.218095 3.746857 2.809186 3.829307 3.506855 19 O 5.200939 4.822752 3.364002 4.579434 4.362141 20 C 3.829381 2.809823 3.747525 4.218356 2.972000 21 O 4.580092 3.365562 4.824163 5.201758 3.507218 22 H 2.164158 3.410819 2.191923 1.098854 3.970939 23 H 1.098853 2.191933 3.410762 2.164161 3.450795 6 7 8 9 10 6 H 0.000000 7 H 1.802840 0.000000 8 C 2.179160 2.172832 0.000000 9 H 2.288521 2.905291 1.124064 0.000000 10 H 2.905455 2.268337 1.125123 1.802742 0.000000 11 H 4.173601 4.216127 2.211367 2.502837 2.591366 12 H 2.503429 2.590862 3.509304 4.174456 4.215316 13 O 2.810666 4.438081 3.388763 2.812962 4.439251 14 C 3.402472 4.256303 2.806949 2.877735 3.852738 15 C 2.877560 3.853090 3.174933 3.404320 4.256763 16 H 4.452198 5.112108 3.566021 3.713025 4.488109 17 H 3.713176 4.488207 4.091193 4.453566 5.111654 18 C 3.353059 4.596714 2.970893 2.455907 3.995050 19 O 4.198669 5.371669 3.504418 2.737851 4.336861 20 C 2.456552 3.995775 3.508835 3.356617 4.598750 21 O 2.741084 4.339301 4.365422 4.203532 5.375242 22 H 4.944098 4.437327 3.450615 4.317935 3.732772 23 H 4.318149 3.733500 3.970775 4.944402 4.436291 11 12 13 14 15 11 H 0.000000 12 H 4.875130 0.000000 13 O 4.120212 4.119526 0.000000 14 C 2.518240 3.657622 2.364669 0.000000 15 C 3.657481 2.518843 2.364750 1.442963 0.000000 16 H 2.560417 4.408060 3.312643 1.094713 2.237654 17 H 4.407074 2.561177 3.313056 2.237737 1.094593 18 C 2.963215 4.461219 1.408259 1.486971 2.346069 19 O 3.131618 5.604840 2.230338 2.500996 3.556982 20 C 4.461925 2.963572 1.408279 2.345781 1.486816 21 O 5.606169 3.132949 2.230070 3.556675 2.500866 22 H 2.517230 4.323220 5.486721 3.335432 3.844475 23 H 4.323478 2.516898 5.486348 3.844850 3.335196 16 17 18 19 20 16 H 0.000000 17 H 2.639718 0.000000 18 C 2.235528 3.320085 0.000000 19 O 2.932943 4.506303 1.221228 0.000000 20 C 3.319362 2.235418 2.281770 3.406850 0.000000 21 O 4.505375 2.932632 3.406657 4.432804 1.221175 22 H 3.071485 4.014224 4.571985 5.198662 5.165729 23 H 4.015868 3.070300 5.165665 6.185304 4.571627 21 22 23 21 O 0.000000 22 H 6.185731 0.000000 23 H 5.198636 2.534442 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.339378 -0.687881 -0.663822 2 6 0 1.341627 -1.347810 0.110431 3 6 0 1.343172 1.346643 0.107005 4 6 0 2.340222 0.683666 -0.665484 5 6 0 0.988274 -0.760329 1.436215 6 1 0 -0.016314 -1.141491 1.766573 7 1 0 1.736138 -1.132872 2.189736 8 6 0 0.989698 0.762822 1.434505 9 1 0 -0.013744 1.147028 1.764669 10 1 0 1.738865 1.135462 2.186697 11 1 0 1.216342 2.437034 0.007693 12 1 0 1.213628 -2.438092 0.013511 13 8 0 -2.096918 0.001035 0.261392 14 6 0 -0.279213 0.720706 -1.068903 15 6 0 -0.279925 -0.722257 -1.068053 16 1 0 -0.005778 1.318323 -1.944393 17 1 0 -0.006085 -1.321393 -1.942228 18 6 0 -1.437360 1.141324 -0.236521 19 8 0 -1.906179 2.217383 0.100680 20 6 0 -1.439030 -1.140445 -0.236057 21 8 0 -1.910169 -2.215419 0.101178 22 1 0 3.001820 1.263906 -1.323578 23 1 0 3.000192 -1.270534 -1.320569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2291731 0.8706939 0.6680613 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.8759904565 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.543812401405E-01 A.U. after 9 cycles Convg = 0.9863D-08 -V/T = 0.9988 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 0.000002917 0.000093315 0.000029644 2 6 -0.021947038 0.008435682 -0.016024019 3 6 -0.022031051 -0.008338648 -0.015887601 4 6 0.000024773 -0.000104564 -0.000029320 5 6 0.000021512 0.000027138 0.000011399 6 1 -0.000009800 -0.000031340 -0.000002611 7 1 0.000004655 0.000011997 0.000006654 8 6 0.000089259 0.000013768 -0.000029977 9 1 -0.000036559 0.000000017 0.000017745 10 1 0.000008163 0.000002584 -0.000012140 11 1 0.000016823 -0.000131722 0.000029889 12 1 -0.000020740 0.000012620 0.000029008 13 8 0.000030965 0.000059793 -0.000058614 14 6 0.022012516 0.008630513 0.015816193 15 6 0.021942771 -0.008512148 0.015893478 16 1 -0.000030596 -0.000054427 0.000087843 17 1 -0.000022578 0.000029011 0.000027989 18 6 -0.000008467 -0.000001899 -0.000008015 19 8 0.000000135 -0.000007127 -0.000002705 20 6 -0.000026861 0.000003150 0.000037853 21 8 -0.000023765 -0.000137395 0.000035376 22 1 0.000000494 0.000008201 0.000013759 23 1 0.000002471 -0.000008519 0.000018172 ------------------------------------------------------------------- Cartesian Forces: Max 0.022031051 RMS 0.006844815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009497293 RMS 0.001453481 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.03152 0.00150 0.01369 0.01755 0.01763 Eigenvalues --- 0.02180 0.02189 0.02433 0.02617 0.02652 Eigenvalues --- 0.02867 0.02993 0.03170 0.03190 0.03377 Eigenvalues --- 0.03485 0.03669 0.03823 0.03867 0.04524 Eigenvalues --- 0.04820 0.05014 0.05188 0.05689 0.06267 Eigenvalues --- 0.06385 0.06502 0.07243 0.07260 0.08128 Eigenvalues --- 0.08502 0.09337 0.09422 0.10208 0.10384 Eigenvalues --- 0.12568 0.13612 0.16347 0.17582 0.17623 Eigenvalues --- 0.21874 0.22352 0.24144 0.25939 0.26356 Eigenvalues --- 0.26794 0.28492 0.28639 0.29043 0.29440 Eigenvalues --- 0.30743 0.31050 0.31053 0.31606 0.32069 Eigenvalues --- 0.33293 0.33810 0.33810 0.40235 0.42099 Eigenvalues --- 0.45854 0.94841 0.94864 Eigenvectors required to have negative eigenvalues: R12 R7 R8 R13 R23 1 -0.38793 -0.38783 -0.22926 -0.22793 -0.22428 R24 R14 R3 D1 D112 1 -0.22376 -0.17612 -0.17245 -0.10701 0.10624 RFO step: Lambda0=1.129735085D-02 Lambda=-8.62330589D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.778 Iteration 1 RMS(Cart)= 0.01243075 RMS(Int)= 0.00040736 Iteration 2 RMS(Cart)= 0.00029778 RMS(Int)= 0.00026533 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00026533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69274 0.00139 0.00000 -0.03234 -0.03226 2.66048 R2 2.59194 -0.00112 0.00000 0.01819 0.01854 2.61049 R3 5.00901 -0.00516 0.00000 0.05238 0.05285 5.06187 R4 2.07653 0.00000 0.00000 0.00110 0.00110 2.07763 R5 2.82054 0.00067 0.00000 -0.00412 -0.00403 2.81651 R6 2.08256 0.00182 0.00000 -0.00257 -0.00253 2.08004 R7 3.96842 -0.00947 0.00000 0.15841 0.15797 4.12639 R8 4.64068 -0.00560 0.00000 0.07801 0.07778 4.71845 R9 2.69247 0.00146 0.00000 -0.03165 -0.03173 2.66074 R10 2.82058 0.00066 0.00000 -0.00340 -0.00353 2.81705 R11 2.08257 0.00182 0.00000 -0.00235 -0.00228 2.08029 R12 3.96842 -0.00948 0.00000 0.12788 0.12758 4.09601 R13 4.64082 -0.00560 0.00000 0.05593 0.05569 4.69651 R14 5.00954 -0.00515 0.00000 0.04268 0.04311 5.05265 R15 2.07653 0.00000 0.00000 0.00100 0.00100 2.07754 R16 2.12432 -0.00109 0.00000 -0.00301 -0.00295 2.12137 R17 2.12616 0.00000 0.00000 -0.00176 -0.00176 2.12440 R18 2.87839 -0.00063 0.00000 -0.00629 -0.00632 2.87207 R19 4.64231 -0.00298 0.00000 0.00655 0.00672 4.64904 R20 2.12431 -0.00110 0.00000 -0.00337 -0.00329 2.12102 R21 2.12618 0.00000 0.00000 -0.00183 -0.00183 2.12435 R22 4.64141 -0.00297 0.00000 -0.00488 -0.00469 4.63672 R23 4.75965 -0.00478 0.00000 0.07474 0.07454 4.83419 R24 4.75990 -0.00478 0.00000 0.09847 0.09831 4.85821 R25 2.66122 0.00006 0.00000 0.00195 0.00188 2.66310 R26 2.66126 0.00008 0.00000 0.00225 0.00217 2.66343 R27 2.72666 0.00166 0.00000 -0.03100 -0.03123 2.69544 R28 2.06836 0.00254 0.00000 0.00039 0.00054 2.06890 R29 2.80994 0.00032 0.00000 0.00323 0.00324 2.81317 R30 2.06839 0.00252 0.00000 -0.00016 -0.00004 2.06835 R31 2.80965 0.00040 0.00000 0.00262 0.00262 2.81227 R32 2.30779 -0.00001 0.00000 0.00011 0.00011 2.30790 R33 2.30769 0.00014 0.00000 0.00026 0.00026 2.30794 A1 2.05358 -0.00050 0.00000 0.00950 0.00926 2.06284 A2 2.09466 0.00073 0.00000 0.00219 0.00302 2.09768 A3 1.58430 0.00029 0.00000 -0.00775 -0.00780 1.57650 A4 2.12838 -0.00030 0.00000 -0.01181 -0.01240 2.11598 A5 2.08998 0.00092 0.00000 -0.02360 -0.02409 2.06588 A6 2.05563 -0.00020 0.00000 0.01862 0.01741 2.07303 A7 2.08491 -0.00069 0.00000 0.01575 0.01470 2.09961 A8 1.49587 0.00044 0.00000 -0.02294 -0.02275 1.47312 A9 2.02646 -0.00066 0.00000 0.00599 0.00466 2.03112 A10 1.77063 0.00054 0.00000 -0.02570 -0.02544 1.74519 A11 2.22479 0.00166 0.00000 -0.03280 -0.03272 2.19208 A12 1.44378 0.00070 0.00000 -0.01870 -0.01847 1.42531 A13 2.05551 -0.00021 0.00000 0.01650 0.01560 2.07111 A14 2.08521 -0.00070 0.00000 0.01281 0.01220 2.09741 A15 1.49674 0.00043 0.00000 -0.01786 -0.01765 1.47909 A16 2.02626 -0.00063 0.00000 0.00356 0.00264 2.02890 A17 1.77049 0.00054 0.00000 -0.02034 -0.02012 1.75037 A18 2.22452 0.00167 0.00000 -0.02509 -0.02503 2.19949 A19 1.44330 0.00070 0.00000 -0.01778 -0.01761 1.42570 A20 2.05357 -0.00051 0.00000 0.00797 0.00775 2.06131 A21 1.58418 0.00029 0.00000 -0.00232 -0.00230 1.58189 A22 2.12843 -0.00029 0.00000 -0.01135 -0.01181 2.11663 A23 2.09463 0.00073 0.00000 0.00297 0.00366 2.09828 A24 2.09027 0.00092 0.00000 -0.02473 -0.02513 2.06513 A25 1.91667 0.00062 0.00000 0.00389 0.00398 1.92065 A26 1.88315 -0.00001 0.00000 -0.00407 -0.00398 1.87917 A27 1.97405 -0.00040 0.00000 0.00708 0.00691 1.98096 A28 1.85974 -0.00062 0.00000 0.00031 0.00033 1.86007 A29 1.91808 0.00027 0.00000 -0.00321 -0.00324 1.91484 A30 1.90832 0.00012 0.00000 -0.00444 -0.00447 1.90386 A31 1.85248 -0.00158 0.00000 0.02162 0.02158 1.87406 A32 1.97402 -0.00040 0.00000 0.00811 0.00782 1.98184 A33 1.91661 0.00061 0.00000 0.00358 0.00366 1.92027 A34 1.88311 -0.00001 0.00000 -0.00454 -0.00445 1.87866 A35 1.91824 0.00027 0.00000 -0.00135 -0.00127 1.91697 A36 1.90831 0.00012 0.00000 -0.00591 -0.00589 1.90242 A37 1.85973 -0.00062 0.00000 -0.00052 -0.00053 1.85920 A38 1.85197 -0.00160 0.00000 0.02058 0.02056 1.87253 A39 1.88875 0.00017 0.00000 -0.00400 -0.00416 1.88458 A40 1.87354 0.00024 0.00000 -0.00191 -0.00191 1.87164 A41 1.77622 0.00041 0.00000 -0.01391 -0.01397 1.76225 A42 0.87287 0.00140 0.00000 -0.01432 -0.01436 0.85850 A43 1.55721 -0.00029 0.00000 0.00601 0.00599 1.56321 A44 1.45298 0.00046 0.00000 -0.02454 -0.02431 1.42866 A45 2.32999 0.00132 0.00000 -0.02487 -0.02505 2.30495 A46 2.32050 0.00102 0.00000 -0.00824 -0.00823 2.31227 A47 1.39127 0.00029 0.00000 -0.02661 -0.02641 1.36486 A48 1.60126 0.00011 0.00000 -0.01176 -0.01189 1.58937 A49 2.14910 -0.00033 0.00000 0.01723 0.01687 2.16597 A50 1.85689 -0.00028 0.00000 0.00451 0.00451 1.86140 A51 2.08038 -0.00042 0.00000 0.01134 0.01027 2.09065 A52 0.87287 0.00139 0.00000 -0.01675 -0.01683 0.85604 A53 1.55749 -0.00029 0.00000 0.00406 0.00410 1.56159 A54 1.45216 0.00046 0.00000 -0.02573 -0.02547 1.42670 A55 2.33044 0.00131 0.00000 -0.02674 -0.02693 2.30352 A56 1.87328 0.00023 0.00000 -0.00447 -0.00449 1.86879 A57 1.77639 0.00041 0.00000 -0.01477 -0.01481 1.76158 A58 2.32020 0.00101 0.00000 -0.01307 -0.01305 2.30715 A59 1.39156 0.00030 0.00000 -0.02827 -0.02803 1.36354 A60 1.60115 0.00010 0.00000 -0.01162 -0.01177 1.58938 A61 2.14923 -0.00033 0.00000 0.02043 0.01998 2.16921 A62 1.85665 -0.00027 0.00000 0.00533 0.00527 1.86191 A63 2.08064 -0.00043 0.00000 0.01138 0.01008 2.09071 A64 1.55611 -0.00026 0.00000 0.00250 0.00261 1.55872 A65 1.57613 -0.00006 0.00000 0.00969 0.00961 1.58574 A66 1.56622 0.00039 0.00000 -0.00353 -0.00356 1.56266 A67 1.91094 0.00021 0.00000 -0.00249 -0.00250 1.90844 A68 2.02200 -0.00002 0.00000 0.00065 0.00064 2.02263 A69 2.35016 -0.00019 0.00000 0.00196 0.00194 2.35211 A70 1.55373 -0.00025 0.00000 0.00410 0.00423 1.55797 A71 1.57559 -0.00007 0.00000 0.00997 0.00990 1.58548 A72 1.56873 0.00040 0.00000 -0.00468 -0.00472 1.56401 A73 1.91120 0.00016 0.00000 -0.00280 -0.00278 1.90843 A74 2.02164 0.00004 0.00000 0.00079 0.00079 2.02243 A75 2.35026 -0.00020 0.00000 0.00213 0.00206 2.35232 D1 -0.68108 -0.00179 0.00000 0.05679 0.05731 -0.62377 D2 2.97869 0.00158 0.00000 -0.02810 -0.02837 2.95032 D3 1.59731 0.00038 0.00000 0.01008 0.01015 1.60745 D4 2.58097 -0.00115 0.00000 0.05879 0.05928 2.64024 D5 -0.04245 0.00223 0.00000 -0.02611 -0.02641 -0.06885 D6 -1.42383 0.00102 0.00000 0.01207 0.01212 -1.41172 D7 0.00001 0.00000 0.00000 -0.00466 -0.00465 -0.00464 D8 -0.81252 0.00184 0.00000 -0.03978 -0.03992 -0.85245 D9 -3.01866 0.00058 0.00000 -0.00111 -0.00124 -3.01990 D10 0.81283 -0.00183 0.00000 0.03608 0.03622 0.84905 D11 0.00030 0.00000 0.00000 0.00096 0.00095 0.00125 D12 -2.20584 -0.00125 0.00000 0.03963 0.03963 -2.16620 D13 3.01867 -0.00058 0.00000 -0.00563 -0.00549 3.01319 D14 2.20614 0.00125 0.00000 -0.04075 -0.04076 2.16538 D15 0.00000 0.00000 0.00000 -0.00208 -0.00207 -0.00207 D16 -2.69188 -0.00034 0.00000 0.00530 0.00523 -2.68665 D17 -0.00055 0.00000 0.00000 -0.00177 -0.00179 -0.00234 D18 2.15527 -0.00034 0.00000 0.02072 0.02042 2.17569 D19 -1.95712 0.00018 0.00000 -0.00359 -0.00347 -1.96060 D20 1.35529 -0.00061 0.00000 0.03668 0.03637 1.39166 D21 -2.23656 -0.00027 0.00000 0.02960 0.02935 -2.20721 D22 -0.08074 -0.00061 0.00000 0.05210 0.05156 -0.02918 D23 2.09005 -0.00009 0.00000 0.02778 0.02767 2.11772 D24 2.80067 0.00229 0.00000 -0.04961 -0.05011 2.75056 D25 -1.46208 0.00187 0.00000 -0.04944 -0.04981 -1.51189 D26 0.65102 0.00176 0.00000 -0.05336 -0.05383 0.59719 D27 -0.84189 -0.00099 0.00000 0.03518 0.03505 -0.80684 D28 1.17855 -0.00141 0.00000 0.03536 0.03534 1.21389 D29 -2.99154 -0.00152 0.00000 0.03143 0.03133 -2.96021 D30 1.00855 0.00094 0.00000 -0.00653 -0.00653 1.00202 D31 3.02899 0.00052 0.00000 -0.00636 -0.00624 3.02275 D32 -1.14110 0.00041 0.00000 -0.01028 -0.01025 -1.15135 D33 0.92813 0.00051 0.00000 -0.00757 -0.00758 0.92055 D34 2.94857 0.00009 0.00000 -0.00739 -0.00729 2.94128 D35 -1.22152 -0.00001 0.00000 -0.01132 -0.01131 -1.23282 D36 1.06648 0.00011 0.00000 0.00321 0.00317 1.06965 D37 -0.87990 0.00015 0.00000 0.00505 0.00499 -0.87491 D38 0.68140 0.00179 0.00000 -0.04945 -0.04984 0.63156 D39 -2.58063 0.00115 0.00000 -0.05399 -0.05436 -2.63499 D40 -2.97845 -0.00158 0.00000 0.01923 0.01939 -2.95907 D41 0.04270 -0.00222 0.00000 0.01469 0.01487 0.05757 D42 -1.59717 -0.00038 0.00000 -0.01433 -0.01437 -1.61154 D43 1.42398 -0.00102 0.00000 -0.01888 -0.01889 1.40510 D44 -0.65208 -0.00175 0.00000 0.04863 0.04902 -0.60306 D45 -2.80186 -0.00228 0.00000 0.04196 0.04230 -2.75956 D46 1.46095 -0.00186 0.00000 0.04319 0.04346 1.50441 D47 2.99042 0.00153 0.00000 -0.02032 -0.02017 2.97025 D48 0.84064 0.00101 0.00000 -0.02699 -0.02689 0.81374 D49 -1.17974 0.00142 0.00000 -0.02576 -0.02573 -1.20547 D50 1.14031 -0.00042 0.00000 0.01668 0.01669 1.15699 D51 -1.00947 -0.00094 0.00000 0.01001 0.00996 -0.99951 D52 -3.02985 -0.00052 0.00000 0.01124 0.01112 -3.01872 D53 1.22143 0.00001 0.00000 0.01818 0.01813 1.23956 D54 -0.92835 -0.00052 0.00000 0.01151 0.01141 -0.91695 D55 -2.94872 -0.00010 0.00000 0.01274 0.01257 -2.93616 D56 -1.06780 -0.00009 0.00000 -0.00387 -0.00378 -1.07158 D57 0.87887 -0.00015 0.00000 -0.00538 -0.00525 0.87363 D58 2.69200 0.00033 0.00000 -0.00632 -0.00626 2.68574 D59 -0.00055 0.00000 0.00000 -0.00177 -0.00179 -0.00234 D60 -2.15621 0.00032 0.00000 -0.02062 -0.02036 -2.17657 D61 1.95592 -0.00021 0.00000 0.00157 0.00137 1.95729 D62 -1.35507 0.00061 0.00000 -0.03367 -0.03339 -1.38846 D63 2.23556 0.00027 0.00000 -0.02912 -0.02892 2.20664 D64 0.07991 0.00060 0.00000 -0.04796 -0.04749 0.03242 D65 -2.09115 0.00006 0.00000 -0.02578 -0.02576 -2.11691 D66 -0.71710 0.00051 0.00000 -0.02062 -0.02050 -0.73760 D67 -2.75229 0.00055 0.00000 -0.01798 -0.01803 -2.77033 D68 1.46513 0.00062 0.00000 -0.01116 -0.01120 1.45393 D69 0.00064 0.00000 0.00000 0.00179 0.00174 0.00237 D70 2.14952 0.00071 0.00000 0.01120 0.01116 2.16068 D71 -2.09807 0.00019 0.00000 0.00637 0.00640 -2.09167 D72 -2.14823 -0.00072 0.00000 -0.00589 -0.00595 -2.15418 D73 0.00065 0.00000 0.00000 0.00352 0.00347 0.00413 D74 2.03624 -0.00052 0.00000 -0.00131 -0.00128 2.03496 D75 2.09943 -0.00019 0.00000 -0.00185 -0.00193 2.09750 D76 -2.03487 0.00052 0.00000 0.00757 0.00749 -2.02738 D77 0.00072 0.00000 0.00000 0.00273 0.00273 0.00345 D78 -1.83541 0.00020 0.00000 -0.00097 -0.00091 -1.83631 D79 0.07576 0.00036 0.00000 -0.00394 -0.00378 0.07198 D80 2.42602 0.00016 0.00000 -0.00181 -0.00173 2.42429 D81 0.71857 -0.00051 0.00000 0.01233 0.01216 0.73072 D82 -1.46368 -0.00062 0.00000 0.00047 0.00052 -1.46316 D83 2.75368 -0.00055 0.00000 0.00852 0.00849 2.76217 D84 1.83329 -0.00015 0.00000 0.00435 0.00436 1.83765 D85 -0.07761 -0.00036 0.00000 0.00697 0.00695 -0.07066 D86 -2.42776 -0.00017 0.00000 0.00503 0.00503 -2.42274 D87 -1.59554 -0.00025 0.00000 0.00726 0.00733 -1.58821 D88 -0.02428 -0.00040 0.00000 0.01846 0.01846 -0.00582 D89 3.12905 -0.00056 0.00000 0.00999 0.01003 3.13909 D90 1.59465 0.00023 0.00000 -0.00747 -0.00751 1.58713 D91 0.02481 0.00040 0.00000 -0.01955 -0.01954 0.00528 D92 -3.12830 0.00055 0.00000 -0.01070 -0.01072 -3.13902 D93 -0.47423 -0.00078 0.00000 0.00951 0.00966 -0.46457 D94 0.00084 -0.00001 0.00000 0.00001 0.00001 0.00084 D95 -0.00134 -0.00006 0.00000 0.00359 0.00359 0.00225 D96 -1.89440 -0.00118 0.00000 0.03999 0.04011 -1.85429 D97 1.89168 0.00044 0.00000 -0.01620 -0.01628 1.87540 D98 0.00029 0.00000 0.00000 0.00092 0.00092 0.00121 D99 0.47535 0.00078 0.00000 -0.00859 -0.00873 0.46662 D100 0.47318 0.00073 0.00000 -0.00501 -0.00515 0.46803 D101 -1.41989 -0.00040 0.00000 0.03139 0.03138 -1.38851 D102 2.36620 0.00122 0.00000 -0.02480 -0.02502 2.34118 D103 -0.47146 -0.00072 0.00000 0.00614 0.00629 -0.46516 D104 0.00361 0.00005 0.00000 -0.00337 -0.00336 0.00025 D105 0.00144 0.00000 0.00000 0.00021 0.00022 0.00166 D106 -1.89163 -0.00112 0.00000 0.03662 0.03675 -1.85488 D107 1.89446 0.00050 0.00000 -0.01958 -0.01965 1.87481 D108 1.42127 0.00040 0.00000 -0.02647 -0.02640 1.39487 D109 1.89633 0.00117 0.00000 -0.03597 -0.03605 1.86028 D110 1.89416 0.00112 0.00000 -0.03239 -0.03247 1.86168 D111 0.00109 0.00000 0.00000 0.00401 0.00405 0.00515 D112 -2.49601 0.00162 0.00000 -0.05218 -0.05234 -2.54835 D113 -2.36510 -0.00123 0.00000 0.02405 0.02427 -2.34083 D114 -1.89003 -0.00045 0.00000 0.01455 0.01462 -1.87542 D115 -1.89220 -0.00050 0.00000 0.01813 0.01819 -1.87401 D116 2.49792 -0.00163 0.00000 0.05453 0.05472 2.55264 D117 0.00082 -0.00001 0.00000 -0.00166 -0.00167 -0.00086 D118 -0.38782 -0.00039 0.00000 0.00210 0.00215 -0.38568 D119 -1.94493 -0.00009 0.00000 -0.00398 -0.00399 -1.94892 D120 1.18181 0.00011 0.00000 0.00672 0.00667 1.18847 D121 -0.26201 -0.00006 0.00000 -0.00387 -0.00362 -0.26563 D122 -1.81912 0.00024 0.00000 -0.00994 -0.00975 -1.82887 D123 1.30762 0.00044 0.00000 0.00075 0.00090 1.30852 D124 -0.80260 -0.00113 0.00000 0.00879 0.00881 -0.79379 D125 -2.35970 -0.00083 0.00000 0.00271 0.00267 -2.35703 D126 0.76703 -0.00064 0.00000 0.01341 0.01333 0.78037 D127 1.57141 -0.00005 0.00000 -0.00405 -0.00404 1.56737 D128 0.01431 0.00025 0.00000 -0.01013 -0.01018 0.00413 D129 3.14104 0.00044 0.00000 0.00056 0.00048 3.14153 D130 -2.18466 -0.00156 0.00000 0.04682 0.04704 -2.13762 D131 2.54142 -0.00126 0.00000 0.04074 0.04090 2.58232 D132 -0.61503 -0.00106 0.00000 0.05144 0.05156 -0.56347 D133 0.26375 0.00008 0.00000 0.00181 0.00161 0.26535 D134 1.81813 -0.00022 0.00000 0.00970 0.00957 1.82770 D135 -1.30888 -0.00042 0.00000 -0.00148 -0.00158 -1.31046 D136 0.38885 0.00039 0.00000 -0.00394 -0.00404 0.38481 D137 1.94323 0.00010 0.00000 0.00395 0.00393 1.94716 D138 -1.18378 -0.00010 0.00000 -0.00723 -0.00722 -1.19101 D139 0.80346 0.00113 0.00000 -0.01271 -0.01275 0.79070 D140 2.35785 0.00083 0.00000 -0.00483 -0.00479 2.35306 D141 -0.76917 0.00063 0.00000 -0.01600 -0.01594 -0.78511 D142 -1.57008 0.00006 0.00000 0.00508 0.00505 -1.56503 D143 -0.01569 -0.00023 0.00000 0.01296 0.01301 -0.00268 D144 3.14048 -0.00043 0.00000 0.00179 0.00186 -3.14085 D145 2.18577 0.00156 0.00000 -0.05257 -0.05277 2.13300 D146 -2.54302 0.00126 0.00000 -0.04469 -0.04481 -2.58783 D147 0.61314 0.00106 0.00000 -0.05586 -0.05595 0.55719 Item Value Threshold Converged? Maximum Force 0.009483 0.000450 NO RMS Force 0.001452 0.000300 NO Maximum Displacement 0.079792 0.001800 NO RMS Displacement 0.012393 0.001200 NO Predicted change in Energy= 5.853757D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.338824 -0.693756 -0.659312 2 6 0 1.383627 -1.358118 0.133343 3 6 0 1.376741 1.351668 0.124220 4 6 0 2.337628 0.687651 -0.662065 5 6 0 0.996798 -0.760225 1.442647 6 1 0 -0.012454 -1.139270 1.755569 7 1 0 1.729329 -1.124356 2.213748 8 6 0 0.994722 0.759601 1.437901 9 1 0 -0.013335 1.140034 1.752321 10 1 0 1.729252 1.129002 2.204540 11 1 0 1.229774 2.437512 0.018406 12 1 0 1.231870 -2.443151 0.027368 13 8 0 -2.109912 0.003372 0.257252 14 6 0 -0.301448 0.714169 -1.090438 15 6 0 -0.304609 -0.712191 -1.091692 16 1 0 0.000579 1.328065 -1.945146 17 1 0 -0.001661 -1.328696 -1.943822 18 6 0 -1.445652 1.142501 -0.239876 19 8 0 -1.905331 2.220394 0.104194 20 6 0 -1.449431 -1.137546 -0.241304 21 8 0 -1.912986 -2.214193 0.101551 22 1 0 2.982804 1.257569 -1.345870 23 1 0 2.983853 -1.264702 -1.342479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407864 0.000000 3 C 2.392339 2.709810 0.000000 4 C 1.381410 2.393317 1.408001 0.000000 5 C 2.494731 1.490433 2.518472 2.885131 0.000000 6 H 3.399800 2.151407 3.285716 3.834772 1.122580 7 H 2.968396 2.121848 3.259010 3.453070 1.124184 8 C 2.883949 2.517510 1.490718 2.493678 1.519835 9 H 3.835546 3.288367 2.151236 3.400138 2.174224 10 H 3.449011 3.255009 2.121692 2.963500 2.164751 11 H 3.390299 3.800485 1.100842 2.179998 3.508313 12 H 2.181115 1.100708 3.798818 3.391156 2.211451 13 O 4.595360 3.751510 3.740635 4.592820 3.411729 14 C 3.023104 2.937940 2.167513 2.673748 3.205589 15 C 2.678624 2.183591 2.926583 3.020853 2.849359 16 H 3.347913 3.667222 2.485287 2.741939 4.102505 17 H 2.744264 2.496898 3.655289 3.343775 3.576067 18 C 4.227295 3.794365 2.853457 3.833842 3.523750 19 O 5.204620 4.860437 3.395156 4.575933 4.370115 20 C 3.836999 2.866222 3.783787 4.224950 2.993677 21 O 4.579141 3.406102 4.851616 5.203031 3.518438 22 H 2.166504 3.404007 2.179325 1.099385 3.973857 23 H 1.099436 2.178876 3.402853 2.166161 3.458296 6 7 8 9 10 6 H 0.000000 7 H 1.801100 0.000000 8 C 2.172793 2.165845 0.000000 9 H 2.279306 2.894349 1.122394 0.000000 10 H 2.894853 2.253377 1.124155 1.800343 0.000000 11 H 4.165841 4.213785 2.210340 2.497045 2.596316 12 H 2.497024 2.601335 3.507630 4.167159 4.212808 13 O 2.819560 4.454147 3.406548 2.814759 4.449512 14 C 3.408593 4.292071 2.841587 2.888884 3.892647 15 C 2.893898 3.902912 3.202074 3.406463 4.288558 16 H 4.447831 5.128289 3.571622 3.702271 4.499759 17 H 3.704253 4.508156 4.097538 4.444799 5.123011 18 C 3.352959 4.608624 2.986130 2.453648 4.006915 19 O 4.194921 5.371064 3.510413 2.731877 4.337371 20 C 2.460164 4.016463 3.520339 3.350266 4.606888 21 O 2.739207 4.349204 4.368530 4.193394 5.372654 22 H 4.933085 4.462695 3.456852 4.311549 3.767404 23 H 4.311785 3.773629 3.973029 4.933932 4.459281 11 12 13 14 15 11 H 0.000000 12 H 4.880672 0.000000 13 O 4.139516 4.147991 0.000000 14 C 2.558141 3.683643 2.364750 0.000000 15 C 3.675224 2.570853 2.364488 1.426364 0.000000 16 H 2.568526 4.430458 3.325588 1.094813 2.232525 17 H 4.421661 2.578604 3.326237 2.234152 1.094523 18 C 2.983567 4.483017 1.409252 1.488666 2.338258 19 O 3.143786 5.621084 2.231695 2.503657 3.548593 20 C 4.475113 2.994355 1.409428 2.338321 1.488189 21 O 5.614465 3.154052 2.231730 3.548690 2.503342 22 H 2.515278 4.318204 5.484411 3.338689 3.840787 23 H 4.316849 2.516877 5.487585 3.843521 3.343971 16 17 18 19 20 16 H 0.000000 17 H 2.656762 0.000000 18 C 2.243649 3.330969 0.000000 19 O 2.937437 4.518226 1.221287 0.000000 20 C 3.329391 2.243022 2.280051 3.406314 0.000000 21 O 4.516447 2.936123 3.406224 4.434594 1.221311 22 H 3.042659 3.994164 4.565927 5.188794 5.157650 23 H 3.998196 3.046145 5.160511 6.175992 4.569766 21 22 23 21 O 0.000000 22 H 6.173890 0.000000 23 H 5.192859 2.522274 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.336678 -0.686740 -0.674739 2 6 0 1.388472 -1.354440 0.123487 3 6 0 1.373530 1.355319 0.116225 4 6 0 2.331387 0.694658 -0.676557 5 6 0 1.008159 -0.758546 1.435609 6 1 0 0.002027 -1.140777 1.754644 7 1 0 1.746618 -1.121013 2.201824 8 6 0 1.001567 0.761270 1.431896 9 1 0 -0.005603 1.138516 1.752931 10 1 0 1.739831 1.132340 2.194128 11 1 0 1.222694 2.440793 0.012069 12 1 0 1.239252 -2.439847 0.017745 13 8 0 -2.108218 -0.003363 0.270369 14 6 0 -0.310409 0.713655 -1.088237 15 6 0 -0.309368 -0.712707 -1.090429 16 1 0 -0.015602 1.328998 -1.944424 17 1 0 -0.009991 -1.327758 -1.944868 18 6 0 -1.450477 1.138048 -0.230179 19 8 0 -1.911153 2.214353 0.117509 20 6 0 -1.447535 -1.141999 -0.233113 21 8 0 -1.905735 -2.220234 0.111941 22 1 0 2.970545 1.266927 -1.364040 23 1 0 2.979060 -1.255332 -1.362348 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2228686 0.8615613 0.6638572 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9543644149 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.490722844899E-01 A.U. after 15 cycles Convg = 0.2799D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003125495 -0.009924929 0.003153779 2 6 -0.005763876 0.006362991 -0.008851281 3 6 -0.005407466 -0.005547674 -0.008013481 4 6 -0.003090156 0.009323864 0.002676512 5 6 -0.001195697 -0.001365270 -0.002100288 6 1 -0.000952404 -0.000923572 0.000223379 7 1 0.000667866 -0.000870821 0.000484149 8 6 -0.000841248 0.001405929 -0.001714576 9 1 -0.001071451 0.000737777 0.000270536 10 1 0.000725520 0.000947772 0.000524539 11 1 -0.000346186 0.000310570 -0.000094713 12 1 -0.000203910 -0.000204635 -0.000051552 13 8 0.001510280 0.000096120 -0.000384202 14 6 0.006546937 -0.004419638 0.004488176 15 6 0.006386345 0.004056004 0.005030939 16 1 0.001941602 0.000409942 0.002738172 17 1 0.002129583 -0.000298378 0.002834840 18 6 0.001209506 0.000742811 0.001000071 19 8 0.000421848 -0.000742108 -0.000509761 20 6 0.001541209 -0.000795873 0.000801217 21 8 0.000409362 0.000728542 -0.000432496 22 1 -0.000748235 -0.000237060 -0.001046381 23 1 -0.000743932 0.000207636 -0.001027577 ------------------------------------------------------------------- Cartesian Forces: Max 0.009924929 RMS 0.003234847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005125812 RMS 0.000874318 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 --- -0.03839 0.00171 0.01367 0.01740 0.01765 Eigenvalues --- 0.02165 0.02212 0.02412 0.02650 0.02671 Eigenvalues --- 0.02888 0.02951 0.03103 0.03129 0.03305 Eigenvalues --- 0.03463 0.03488 0.03794 0.03805 0.04493 Eigenvalues --- 0.04839 0.05063 0.05182 0.05756 0.06284 Eigenvalues --- 0.06403 0.06523 0.07279 0.07397 0.08072 Eigenvalues --- 0.08562 0.09494 0.09534 0.10454 0.10525 Eigenvalues --- 0.12756 0.13835 0.16373 0.17624 0.17647 Eigenvalues --- 0.22060 0.22537 0.24248 0.26098 0.26648 Eigenvalues --- 0.26997 0.28755 0.29022 0.29105 0.29422 Eigenvalues --- 0.30821 0.31050 0.31055 0.31957 0.32285 Eigenvalues --- 0.33316 0.33810 0.33810 0.40252 0.42088 Eigenvalues --- 0.45868 0.94840 0.94863 Eigenvectors required to have negative eigenvalues: R12 R7 R23 R24 R13 1 0.37429 0.36865 0.21812 0.21373 0.18872 R8 R14 R3 D116 D112 1 0.18537 0.14189 0.13758 0.12029 -0.11942 RFO step: Lambda0=7.717928070D-04 Lambda=-1.51914642D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01024855 RMS(Int)= 0.00018407 Iteration 2 RMS(Cart)= 0.00013428 RMS(Int)= 0.00010942 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66048 -0.00334 0.00000 -0.02334 -0.02327 2.63721 R2 2.61049 0.00513 0.00000 0.02195 0.02210 2.63259 R3 5.06187 -0.00390 0.00000 -0.01829 -0.01813 5.04373 R4 2.07763 0.00009 0.00000 0.00076 0.00076 2.07839 R5 2.81651 -0.00049 0.00000 -0.00492 -0.00491 2.81160 R6 2.08004 0.00078 0.00000 -0.00031 -0.00022 2.07981 R7 4.12639 -0.00341 0.00000 0.04293 0.04276 4.16915 R8 4.71845 -0.00338 0.00000 -0.01973 -0.01985 4.69861 R9 2.66074 -0.00284 0.00000 -0.02009 -0.02009 2.64065 R10 2.81705 -0.00043 0.00000 -0.00364 -0.00373 2.81332 R11 2.08029 0.00077 0.00000 0.00008 0.00013 2.08042 R12 4.09601 -0.00322 0.00000 0.00824 0.00818 4.10419 R13 4.69651 -0.00321 0.00000 -0.04231 -0.04243 4.65409 R14 5.05265 -0.00383 0.00000 -0.03320 -0.03309 5.01956 R15 2.07754 0.00009 0.00000 0.00046 0.00046 2.07800 R16 2.12137 0.00008 0.00000 0.00236 0.00238 2.12374 R17 2.12440 0.00105 0.00000 0.00449 0.00449 2.12889 R18 2.87207 0.00174 0.00000 0.01052 0.01052 2.88260 R19 4.64904 -0.00210 0.00000 -0.03414 -0.03399 4.61505 R20 2.12102 0.00017 0.00000 0.00247 0.00248 2.12349 R21 2.12435 0.00114 0.00000 0.00477 0.00477 2.12911 R22 4.63672 -0.00194 0.00000 -0.04252 -0.04243 4.59430 R23 4.83419 -0.00146 0.00000 0.00390 0.00381 4.83799 R24 4.85821 -0.00162 0.00000 0.03221 0.03205 4.89026 R25 2.66310 -0.00139 0.00000 -0.00250 -0.00253 2.66057 R26 2.66343 -0.00125 0.00000 -0.00139 -0.00142 2.66201 R27 2.69544 -0.00277 0.00000 -0.02690 -0.02702 2.66841 R28 2.06890 0.00015 0.00000 -0.00347 -0.00338 2.06551 R29 2.81317 -0.00084 0.00000 -0.00376 -0.00373 2.80944 R30 2.06835 0.00014 0.00000 -0.00445 -0.00433 2.06402 R31 2.81227 -0.00107 0.00000 -0.00636 -0.00632 2.80595 R32 2.30790 -0.00096 0.00000 -0.00144 -0.00144 2.30646 R33 2.30794 -0.00092 0.00000 -0.00134 -0.00134 2.30661 A1 2.06284 -0.00078 0.00000 0.00240 0.00231 2.06515 A2 2.09768 0.00058 0.00000 0.00680 0.00718 2.10486 A3 1.57650 -0.00079 0.00000 -0.00900 -0.00909 1.56742 A4 2.11598 0.00012 0.00000 -0.01092 -0.01132 2.10466 A5 2.06588 0.00012 0.00000 -0.01852 -0.01882 2.04706 A6 2.07303 0.00084 0.00000 0.01331 0.01297 2.08600 A7 2.09961 -0.00057 0.00000 0.00575 0.00555 2.10516 A8 1.47312 0.00000 0.00000 -0.01716 -0.01702 1.45610 A9 2.03112 -0.00071 0.00000 -0.00282 -0.00311 2.02800 A10 1.74519 0.00001 0.00000 -0.01550 -0.01538 1.72981 A11 2.19208 0.00036 0.00000 -0.01432 -0.01441 2.17767 A12 1.42531 0.00041 0.00000 -0.00482 -0.00473 1.42059 A13 2.07111 0.00071 0.00000 0.01048 0.01029 2.08140 A14 2.09741 -0.00044 0.00000 0.00466 0.00464 2.10205 A15 1.47909 -0.00006 0.00000 -0.01266 -0.01257 1.46653 A16 2.02890 -0.00065 0.00000 -0.00484 -0.00494 2.02396 A17 1.75037 0.00002 0.00000 -0.00800 -0.00792 1.74246 A18 2.19949 0.00036 0.00000 -0.00435 -0.00439 2.19510 A19 1.42570 0.00037 0.00000 -0.00478 -0.00471 1.42098 A20 2.06131 -0.00067 0.00000 0.00237 0.00231 2.06362 A21 1.58189 -0.00076 0.00000 -0.00057 -0.00059 1.58130 A22 2.11663 0.00012 0.00000 -0.01095 -0.01123 2.10540 A23 2.09828 0.00046 0.00000 0.00680 0.00702 2.10530 A24 2.06513 0.00010 0.00000 -0.02021 -0.02039 2.04475 A25 1.92065 0.00050 0.00000 0.00048 0.00044 1.92110 A26 1.87917 -0.00034 0.00000 -0.00797 -0.00796 1.87121 A27 1.98096 -0.00041 0.00000 0.00162 0.00161 1.98258 A28 1.86007 -0.00045 0.00000 -0.00396 -0.00392 1.85615 A29 1.91484 0.00011 0.00000 0.00590 0.00585 1.92069 A30 1.90386 0.00058 0.00000 0.00333 0.00332 1.90718 A31 1.87406 -0.00111 0.00000 0.00213 0.00203 1.87609 A32 1.98184 -0.00058 0.00000 0.00052 0.00045 1.98229 A33 1.92027 0.00056 0.00000 0.00034 0.00033 1.92060 A34 1.87866 -0.00031 0.00000 -0.00715 -0.00713 1.87153 A35 1.91697 0.00007 0.00000 0.00464 0.00467 1.92163 A36 1.90242 0.00069 0.00000 0.00461 0.00462 1.90704 A37 1.85920 -0.00044 0.00000 -0.00343 -0.00343 1.85577 A38 1.87253 -0.00113 0.00000 0.00112 0.00108 1.87361 A39 1.88458 -0.00031 0.00000 -0.00168 -0.00173 1.88285 A40 1.87164 0.00048 0.00000 0.00553 0.00551 1.87715 A41 1.76225 -0.00007 0.00000 -0.00879 -0.00882 1.75343 A42 0.85850 -0.00003 0.00000 0.00027 0.00024 0.85874 A43 1.56321 0.00073 0.00000 0.00622 0.00623 1.56944 A44 1.42866 -0.00033 0.00000 -0.02203 -0.02194 1.40672 A45 2.30495 -0.00018 0.00000 -0.00807 -0.00819 2.29676 A46 2.31227 0.00076 0.00000 0.00530 0.00529 2.31756 A47 1.36486 -0.00032 0.00000 -0.02508 -0.02498 1.33988 A48 1.58937 -0.00034 0.00000 -0.01076 -0.01080 1.57857 A49 2.16597 -0.00003 0.00000 0.01394 0.01384 2.17981 A50 1.86140 0.00014 0.00000 0.00380 0.00383 1.86523 A51 2.09065 -0.00022 0.00000 0.00085 0.00039 2.09103 A52 0.85604 -0.00014 0.00000 -0.00406 -0.00414 0.85190 A53 1.56159 0.00082 0.00000 0.00335 0.00343 1.56502 A54 1.42670 -0.00039 0.00000 -0.02515 -0.02499 1.40171 A55 2.30352 -0.00022 0.00000 -0.01123 -0.01139 2.29213 A56 1.86879 0.00042 0.00000 0.00066 0.00062 1.86941 A57 1.76158 -0.00001 0.00000 -0.00960 -0.00962 1.75196 A58 2.30715 0.00072 0.00000 -0.00229 -0.00228 2.30487 A59 1.36354 -0.00029 0.00000 -0.02770 -0.02757 1.33597 A60 1.58938 -0.00031 0.00000 -0.01022 -0.01028 1.57910 A61 2.16921 -0.00008 0.00000 0.01710 0.01688 2.18609 A62 1.86191 0.00013 0.00000 0.00511 0.00510 1.86701 A63 2.09071 -0.00016 0.00000 0.00235 0.00161 2.09232 A64 1.55872 -0.00001 0.00000 -0.00208 -0.00208 1.55664 A65 1.58574 0.00050 0.00000 0.00997 0.01000 1.59574 A66 1.56266 -0.00026 0.00000 -0.00043 -0.00045 1.56221 A67 1.90844 -0.00001 0.00000 -0.00363 -0.00363 1.90481 A68 2.02263 0.00016 0.00000 0.00334 0.00333 2.02596 A69 2.35211 -0.00015 0.00000 0.00033 0.00030 2.35240 A70 1.55797 0.00000 0.00000 -0.00002 0.00005 1.55801 A71 1.58548 0.00048 0.00000 0.01087 0.01089 1.59637 A72 1.56401 -0.00026 0.00000 -0.00296 -0.00300 1.56101 A73 1.90843 0.00006 0.00000 -0.00359 -0.00356 1.90486 A74 2.02243 0.00012 0.00000 0.00272 0.00270 2.02513 A75 2.35232 -0.00017 0.00000 0.00090 0.00085 2.35317 D1 -0.62377 -0.00095 0.00000 0.02904 0.02923 -0.59454 D2 2.95032 0.00035 0.00000 -0.01221 -0.01232 2.93800 D3 1.60745 -0.00027 0.00000 0.00554 0.00542 1.61288 D4 2.64024 -0.00020 0.00000 0.04553 0.04582 2.68606 D5 -0.06885 0.00109 0.00000 0.00429 0.00427 -0.06458 D6 -1.41172 0.00048 0.00000 0.02203 0.02201 -1.38971 D7 -0.00464 0.00003 0.00000 -0.00267 -0.00266 -0.00730 D8 -0.85245 0.00035 0.00000 -0.01729 -0.01734 -0.86979 D9 -3.01990 0.00073 0.00000 0.01296 0.01284 -3.00706 D10 0.84905 -0.00031 0.00000 0.01612 0.01617 0.86522 D11 0.00125 0.00001 0.00000 0.00150 0.00149 0.00274 D12 -2.16620 0.00039 0.00000 0.03175 0.03167 -2.13454 D13 3.01319 -0.00069 0.00000 -0.01803 -0.01789 2.99530 D14 2.16538 -0.00037 0.00000 -0.03265 -0.03257 2.13281 D15 -0.00207 0.00001 0.00000 -0.00240 -0.00239 -0.00446 D16 -2.68665 -0.00025 0.00000 0.00168 0.00168 -2.68497 D17 -0.00234 -0.00002 0.00000 -0.00281 -0.00281 -0.00515 D18 2.17569 -0.00021 0.00000 0.01678 0.01674 2.19243 D19 -1.96060 -0.00090 0.00000 -0.00915 -0.00909 -1.96969 D20 1.39166 0.00008 0.00000 0.02840 0.02823 1.41989 D21 -2.20721 0.00032 0.00000 0.02391 0.02373 -2.18348 D22 -0.02918 0.00012 0.00000 0.04350 0.04329 0.01411 D23 2.11772 -0.00057 0.00000 0.01757 0.01745 2.13517 D24 2.75056 0.00125 0.00000 -0.01987 -0.02010 2.73046 D25 -1.51189 0.00079 0.00000 -0.02878 -0.02894 -1.54083 D26 0.59719 0.00103 0.00000 -0.02912 -0.02929 0.56790 D27 -0.80684 0.00002 0.00000 0.02168 0.02156 -0.78528 D28 1.21389 -0.00044 0.00000 0.01277 0.01272 1.22661 D29 -2.96021 -0.00020 0.00000 0.01243 0.01237 -2.94784 D30 1.00202 0.00050 0.00000 0.00797 0.00793 1.00995 D31 3.02275 0.00004 0.00000 -0.00094 -0.00091 3.02184 D32 -1.15135 0.00028 0.00000 -0.00128 -0.00126 -1.15261 D33 0.92055 0.00024 0.00000 0.00398 0.00395 0.92450 D34 2.94128 -0.00022 0.00000 -0.00494 -0.00489 2.93639 D35 -1.23282 0.00002 0.00000 -0.00527 -0.00524 -1.23806 D36 1.06965 0.00039 0.00000 0.00299 0.00302 1.07267 D37 -0.87491 0.00011 0.00000 0.00107 0.00113 -0.87379 D38 0.63156 0.00088 0.00000 -0.02291 -0.02301 0.60855 D39 -2.63499 0.00016 0.00000 -0.03971 -0.03988 -2.67487 D40 -2.95907 -0.00023 0.00000 0.00132 0.00139 -2.95768 D41 0.05757 -0.00094 0.00000 -0.01547 -0.01548 0.04209 D42 -1.61154 0.00028 0.00000 -0.01318 -0.01313 -1.62467 D43 1.40510 -0.00044 0.00000 -0.02997 -0.03000 1.37510 D44 -0.60306 -0.00093 0.00000 0.02098 0.02106 -0.58199 D45 -2.75956 -0.00103 0.00000 0.01426 0.01436 -2.74520 D46 1.50441 -0.00063 0.00000 0.02214 0.02220 1.52662 D47 2.97025 0.00010 0.00000 -0.00454 -0.00449 2.96576 D48 0.81374 0.00000 0.00000 -0.01126 -0.01119 0.80255 D49 -1.20547 0.00040 0.00000 -0.00338 -0.00335 -1.20882 D50 1.15699 -0.00039 0.00000 0.00376 0.00375 1.16075 D51 -0.99951 -0.00049 0.00000 -0.00296 -0.00295 -1.00246 D52 -3.01872 -0.00010 0.00000 0.00492 0.00489 -3.01383 D53 1.23956 -0.00010 0.00000 0.00870 0.00866 1.24822 D54 -0.91695 -0.00020 0.00000 0.00198 0.00195 -0.91499 D55 -2.93616 0.00019 0.00000 0.00985 0.00980 -2.92636 D56 -1.07158 -0.00036 0.00000 -0.00292 -0.00292 -1.07449 D57 0.87363 -0.00008 0.00000 -0.00051 -0.00054 0.87309 D58 2.68574 0.00026 0.00000 -0.00388 -0.00386 2.68188 D59 -0.00234 -0.00002 0.00000 -0.00283 -0.00283 -0.00518 D60 -2.17657 0.00011 0.00000 -0.01825 -0.01823 -2.19479 D61 1.95729 0.00082 0.00000 0.00561 0.00553 1.96281 D62 -1.38846 -0.00007 0.00000 -0.02587 -0.02572 -1.41419 D63 2.20664 -0.00034 0.00000 -0.02481 -0.02470 2.18194 D64 0.03242 -0.00021 0.00000 -0.04024 -0.04009 -0.00767 D65 -2.11691 0.00050 0.00000 -0.01638 -0.01634 -2.13325 D66 -0.73760 0.00000 0.00000 -0.01866 -0.01868 -0.75629 D67 -2.77033 0.00039 0.00000 -0.00728 -0.00736 -2.77768 D68 1.45393 -0.00010 0.00000 -0.01211 -0.01216 1.44177 D69 0.00237 0.00002 0.00000 0.00492 0.00490 0.00727 D70 2.16068 0.00039 0.00000 0.00929 0.00924 2.16991 D71 -2.09167 0.00030 0.00000 0.01042 0.01042 -2.08126 D72 -2.15418 -0.00041 0.00000 -0.00135 -0.00133 -2.15551 D73 0.00413 -0.00004 0.00000 0.00302 0.00301 0.00714 D74 2.03496 -0.00013 0.00000 0.00415 0.00419 2.03915 D75 2.09750 -0.00026 0.00000 -0.00181 -0.00183 2.09566 D76 -2.02738 0.00011 0.00000 0.00256 0.00251 -2.02488 D77 0.00345 0.00002 0.00000 0.00369 0.00369 0.00714 D78 -1.83631 0.00001 0.00000 0.00934 0.00936 -1.82695 D79 0.07198 0.00006 0.00000 0.00566 0.00573 0.07771 D80 2.42429 -0.00012 0.00000 0.00657 0.00660 2.43089 D81 0.73072 -0.00006 0.00000 0.00651 0.00649 0.73722 D82 -1.46316 0.00023 0.00000 0.00232 0.00237 -1.46079 D83 2.76217 -0.00038 0.00000 -0.00365 -0.00363 2.75854 D84 1.83765 0.00003 0.00000 -0.00350 -0.00351 1.83415 D85 -0.07066 0.00004 0.00000 0.00023 0.00023 -0.07043 D86 -2.42274 0.00019 0.00000 -0.00012 -0.00014 -2.42287 D87 -1.58821 -0.00088 0.00000 -0.00859 -0.00860 -1.59681 D88 -0.00582 -0.00036 0.00000 0.00128 0.00130 -0.00452 D89 3.13909 -0.00058 0.00000 -0.00704 -0.00701 3.13207 D90 1.58713 0.00087 0.00000 0.00852 0.00853 1.59566 D91 0.00528 0.00036 0.00000 -0.00303 -0.00305 0.00223 D92 -3.13902 0.00058 0.00000 0.00516 0.00516 -3.13386 D93 -0.46457 0.00005 0.00000 0.00056 0.00064 -0.46393 D94 0.00084 -0.00004 0.00000 -0.00039 -0.00039 0.00045 D95 0.00225 0.00007 0.00000 0.00234 0.00237 0.00462 D96 -1.85429 -0.00005 0.00000 0.03115 0.03131 -1.82298 D97 1.87540 0.00018 0.00000 -0.00879 -0.00883 1.86657 D98 0.00121 0.00001 0.00000 0.00147 0.00149 0.00270 D99 0.46662 -0.00007 0.00000 0.00052 0.00046 0.46708 D100 0.46803 0.00004 0.00000 0.00325 0.00322 0.47125 D101 -1.38851 -0.00009 0.00000 0.03206 0.03216 -1.35635 D102 2.34118 0.00015 0.00000 -0.00788 -0.00798 2.33320 D103 -0.46516 -0.00004 0.00000 -0.00218 -0.00213 -0.46730 D104 0.00025 -0.00012 0.00000 -0.00313 -0.00317 -0.00292 D105 0.00166 -0.00001 0.00000 -0.00040 -0.00041 0.00125 D106 -1.85488 -0.00014 0.00000 0.02841 0.02853 -1.82635 D107 1.87481 0.00009 0.00000 -0.01153 -0.01161 1.86320 D108 1.39487 0.00013 0.00000 -0.02280 -0.02282 1.37205 D109 1.86028 0.00004 0.00000 -0.02375 -0.02385 1.83643 D110 1.86168 0.00015 0.00000 -0.02102 -0.02109 1.84059 D111 0.00515 0.00003 0.00000 0.00780 0.00785 0.01299 D112 -2.54835 0.00026 0.00000 -0.03214 -0.03229 -2.58064 D113 -2.34083 -0.00013 0.00000 0.00658 0.00668 -2.33415 D114 -1.87542 -0.00022 0.00000 0.00562 0.00565 -1.86977 D115 -1.87401 -0.00011 0.00000 0.00835 0.00841 -1.86560 D116 2.55264 -0.00023 0.00000 0.03717 0.03735 2.58998 D117 -0.00086 0.00000 0.00000 -0.00277 -0.00279 -0.00365 D118 -0.38568 -0.00015 0.00000 -0.00151 -0.00148 -0.38716 D119 -1.94892 -0.00032 0.00000 -0.00276 -0.00271 -1.95163 D120 1.18847 -0.00003 0.00000 0.00779 0.00782 1.19629 D121 -0.26563 -0.00072 0.00000 -0.00618 -0.00611 -0.27174 D122 -1.82887 -0.00089 0.00000 -0.00743 -0.00734 -1.83621 D123 1.30852 -0.00060 0.00000 0.00311 0.00319 1.31171 D124 -0.79379 -0.00033 0.00000 0.00000 0.00000 -0.79379 D125 -2.35703 -0.00050 0.00000 -0.00124 -0.00122 -2.35825 D126 0.78037 -0.00022 0.00000 0.00930 0.00930 0.78966 D127 1.56737 0.00039 0.00000 0.00228 0.00225 1.56963 D128 0.00413 0.00022 0.00000 0.00103 0.00103 0.00516 D129 3.14153 0.00051 0.00000 0.01158 0.01155 -3.13011 D130 -2.13762 0.00021 0.00000 0.03540 0.03536 -2.10227 D131 2.58232 0.00004 0.00000 0.03416 0.03414 2.61645 D132 -0.56347 0.00033 0.00000 0.04470 0.04466 -0.51882 D133 0.26535 0.00080 0.00000 0.00377 0.00370 0.26905 D134 1.82770 0.00097 0.00000 0.00752 0.00749 1.83519 D135 -1.31046 0.00070 0.00000 -0.00286 -0.00291 -1.31337 D136 0.38481 0.00011 0.00000 -0.00153 -0.00162 0.38319 D137 1.94716 0.00028 0.00000 0.00222 0.00216 1.94933 D138 -1.19101 0.00001 0.00000 -0.00816 -0.00823 -1.19923 D139 0.79070 0.00030 0.00000 -0.00545 -0.00548 0.78522 D140 2.35306 0.00047 0.00000 -0.00170 -0.00170 2.35136 D141 -0.78511 0.00020 0.00000 -0.01208 -0.01209 -0.79720 D142 -1.56503 -0.00039 0.00000 -0.00009 -0.00010 -1.56513 D143 -0.00268 -0.00022 0.00000 0.00366 0.00369 0.00101 D144 -3.14085 -0.00050 0.00000 -0.00672 -0.00670 3.13564 D145 2.13300 -0.00020 0.00000 -0.04376 -0.04372 2.08928 D146 -2.58783 -0.00003 0.00000 -0.04001 -0.03994 -2.62777 D147 0.55719 -0.00030 0.00000 -0.05039 -0.05033 0.50686 Item Value Threshold Converged? Maximum Force 0.005126 0.000450 NO RMS Force 0.000874 0.000300 NO Maximum Displacement 0.058500 0.001800 NO RMS Displacement 0.010243 0.001200 NO Predicted change in Energy=-3.959907D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.329278 -0.701037 -0.658441 2 6 0 1.398619 -1.363645 0.143049 3 6 0 1.381009 1.352637 0.128080 4 6 0 2.324253 0.692051 -0.663478 5 6 0 0.991553 -0.764098 1.442468 6 1 0 -0.018840 -1.151243 1.746172 7 1 0 1.718692 -1.130510 2.221020 8 6 0 0.986819 0.761286 1.436237 9 1 0 -0.023318 1.145611 1.743858 10 1 0 1.717292 1.138446 2.206666 11 1 0 1.227032 2.437712 0.023659 12 1 0 1.237476 -2.447116 0.036181 13 8 0 -2.097251 0.005710 0.262151 14 6 0 -0.297324 0.708949 -1.090841 15 6 0 -0.303800 -0.703094 -1.095027 16 1 0 0.023926 1.335240 -1.927056 17 1 0 0.020867 -1.332563 -1.926490 18 6 0 -1.433820 1.143069 -0.236343 19 8 0 -1.892068 2.222659 0.101556 20 6 0 -1.439116 -1.133852 -0.240472 21 8 0 -1.902291 -2.211904 0.095902 22 1 0 2.951848 1.252023 -1.371817 23 1 0 2.958146 -1.261000 -1.365978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395551 0.000000 3 C 2.394870 2.716380 0.000000 4 C 1.393106 2.394404 1.397371 0.000000 5 C 2.491446 1.487834 2.521876 2.886428 0.000000 6 H 3.390945 2.150420 3.293511 3.833305 1.123837 7 H 2.974653 2.115363 3.265034 3.465366 1.126558 8 C 2.885872 2.521358 1.488744 2.490447 1.525404 9 H 3.836125 3.298614 2.150752 3.392944 2.183526 10 H 3.459345 3.258915 2.116479 2.967389 2.174941 11 H 3.395872 3.807100 1.100909 2.173335 3.509994 12 H 2.173321 1.100590 3.803574 3.394846 2.206960 13 O 4.576149 3.756385 3.732357 4.569197 3.395065 14 C 3.012319 2.948619 2.171844 2.656236 3.201363 15 C 2.669028 2.206217 2.925851 3.006548 2.849657 16 H 3.327229 3.668664 2.462836 2.702189 4.086223 17 H 2.708419 2.486395 3.644385 3.316602 3.551797 18 C 4.211864 3.801350 2.846048 3.809065 3.512567 19 O 5.190891 4.867434 3.386839 4.550319 4.362801 20 C 3.816126 2.872739 3.777773 4.204260 2.979456 21 O 4.556087 3.408485 4.846344 5.183945 3.504813 22 H 2.170470 3.398390 2.174246 1.099630 3.978404 23 H 1.099837 2.172516 3.398627 2.170192 3.464357 6 7 8 9 10 6 H 0.000000 7 H 1.801368 0.000000 8 C 2.182928 2.174951 0.000000 9 H 2.296859 2.905685 1.123705 0.000000 10 H 2.910135 2.269002 1.126677 1.801101 0.000000 11 H 4.171312 4.219281 2.205331 2.488370 2.587270 12 H 2.486300 2.595870 3.509534 4.172942 4.218707 13 O 2.803685 4.437295 3.385390 2.792137 4.428880 14 C 3.403896 4.291428 2.835117 2.881193 3.888020 15 C 2.890407 3.907599 3.196468 3.399360 4.286871 16 H 4.435880 5.114557 3.545184 3.676113 4.471452 17 H 3.677350 4.486120 4.077401 4.428854 5.105558 18 C 3.346102 4.598492 2.966947 2.431197 3.987207 19 O 4.194873 5.364090 3.493562 2.710981 4.316768 20 C 2.442179 4.003836 3.505433 3.337364 4.595077 21 O 2.719519 4.335558 4.356984 4.185595 5.364844 22 H 4.931787 4.483928 3.462272 4.309334 3.787158 23 H 4.308128 3.797345 3.978464 4.934772 4.478934 11 12 13 14 15 11 H 0.000000 12 H 4.884855 0.000000 13 O 4.125818 4.145820 0.000000 14 C 2.560155 3.685992 2.358998 0.000000 15 C 3.668729 2.587813 2.358135 1.412064 0.000000 16 H 2.543266 4.430939 3.325609 1.093023 2.225866 17 H 4.412810 2.564068 3.326793 2.228750 1.092232 18 C 2.970495 4.483248 1.407914 1.486691 2.328648 19 O 3.127476 5.621843 2.232209 2.501267 3.537575 20 C 4.464771 2.994218 1.408678 2.328676 1.484843 21 O 5.605070 3.149131 2.232366 3.537748 2.499998 22 H 2.515591 4.313370 5.451289 3.306205 3.807668 23 H 4.313736 2.516670 5.460073 3.815034 3.320387 16 17 18 19 20 16 H 0.000000 17 H 2.667804 0.000000 18 C 2.240640 3.331886 0.000000 19 O 2.928108 4.517953 1.220525 0.000000 20 C 3.328885 2.239129 2.276931 3.404162 0.000000 21 O 4.514964 2.926064 3.403776 4.434578 1.220604 22 H 2.981265 3.946947 4.531584 5.155238 5.123759 23 H 3.957893 2.991137 5.132737 6.149318 4.540798 21 22 23 21 O 0.000000 22 H 6.141307 0.000000 23 H 5.163832 2.513037 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.326961 -0.685234 -0.673028 2 6 0 1.405424 -1.355015 0.133028 3 6 0 1.369229 1.361098 0.121124 4 6 0 2.312420 0.707792 -0.676515 5 6 0 1.001704 -0.759625 1.435399 6 1 0 -0.004280 -1.153969 1.744431 7 1 0 1.735751 -1.121891 2.209395 8 6 0 0.986545 0.765696 1.430860 9 1 0 -0.024415 1.142802 1.744650 10 1 0 1.718815 1.147017 2.197526 11 1 0 1.207272 2.445208 0.018767 12 1 0 1.251058 -2.439446 0.025897 13 8 0 -2.098955 -0.009651 0.273540 14 6 0 -0.311607 0.707267 -1.088917 15 6 0 -0.308489 -0.704782 -1.094607 16 1 0 0.000594 1.336613 -1.926265 17 1 0 0.015710 -1.331147 -1.928594 18 6 0 -1.446141 1.132729 -0.227484 19 8 0 -1.909796 2.208814 0.114199 20 6 0 -1.435951 -1.144169 -0.234068 21 8 0 -1.889846 -2.225707 0.103761 22 1 0 2.932134 1.272774 -1.387807 23 1 0 2.955583 -1.240151 -1.384747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2218929 0.8679693 0.6674600 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.5237517981 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.497570653056E-01 A.U. after 14 cycles Convg = 0.5773D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001132808 -0.004985569 0.001390552 2 6 -0.001001192 0.002935574 -0.004117911 3 6 0.001020071 -0.002259772 -0.002945978 4 6 -0.001502724 0.004906016 0.001475384 5 6 -0.000956067 0.001960963 0.000402902 6 1 -0.000225720 0.000272321 0.000128048 7 1 -0.000232366 0.000464305 -0.000022859 8 6 -0.000829882 -0.002002780 0.000511466 9 1 -0.000239473 -0.000388372 0.000258800 10 1 -0.000266480 -0.000523262 -0.000138891 11 1 -0.000361314 0.000633251 -0.000293001 12 1 -0.000141431 -0.000587768 -0.000108096 13 8 -0.000770190 0.000073487 0.001437898 14 6 0.001328056 -0.002569123 -0.002265900 15 6 0.001926341 0.002081430 -0.001099551 16 1 0.002559615 0.001090921 0.001587024 17 1 0.002947837 -0.000978377 0.001710397 18 6 -0.000144641 0.002012769 0.001732911 19 8 -0.000157493 0.000429389 0.000078998 20 6 0.000028269 -0.002203142 0.001630898 21 8 -0.000221695 -0.000396826 0.000200974 22 1 -0.000821589 -0.000232051 -0.000813632 23 1 -0.000805125 0.000266618 -0.000740433 ------------------------------------------------------------------- Cartesian Forces: Max 0.004985569 RMS 0.001596502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002672818 RMS 0.000490473 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 --- -0.03558 0.00334 0.01317 0.01375 0.01766 Eigenvalues --- 0.01876 0.02227 0.02259 0.02589 0.02660 Eigenvalues --- 0.02906 0.02931 0.02948 0.03117 0.03235 Eigenvalues --- 0.03306 0.03455 0.03777 0.03785 0.04498 Eigenvalues --- 0.04818 0.05088 0.05177 0.05733 0.06240 Eigenvalues --- 0.06418 0.06504 0.07291 0.07503 0.08021 Eigenvalues --- 0.08537 0.09520 0.09581 0.10544 0.10582 Eigenvalues --- 0.12833 0.13829 0.16390 0.17635 0.17657 Eigenvalues --- 0.22103 0.22619 0.24249 0.26105 0.26711 Eigenvalues --- 0.27059 0.28869 0.29069 0.29175 0.29436 Eigenvalues --- 0.30854 0.31051 0.31065 0.32078 0.32220 Eigenvalues --- 0.33311 0.33810 0.33810 0.40265 0.42070 Eigenvalues --- 0.45721 0.94841 0.94864 Eigenvectors required to have negative eigenvalues: R12 R7 R23 R24 R13 1 0.38203 0.33301 0.22414 0.18824 0.17914 R8 D112 D116 R14 D130 1 0.14408 -0.13476 0.13417 0.13233 0.12326 RFO step: Lambda0=2.028472765D-06 Lambda=-1.11740983D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01229485 RMS(Int)= 0.00011703 Iteration 2 RMS(Cart)= 0.00008977 RMS(Int)= 0.00005982 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63721 -0.00159 0.00000 -0.00055 -0.00064 2.63657 R2 2.63259 0.00267 0.00000 0.00493 0.00498 2.63757 R3 5.04373 -0.00154 0.00000 -0.05665 -0.05664 4.98709 R4 2.07839 -0.00012 0.00000 -0.00095 -0.00095 2.07744 R5 2.81160 0.00121 0.00000 0.00460 0.00458 2.81618 R6 2.07981 0.00076 0.00000 0.00305 0.00303 2.08285 R7 4.16915 -0.00118 0.00000 -0.05623 -0.05621 4.11293 R8 4.69861 -0.00137 0.00000 -0.09302 -0.09295 4.60565 R9 2.64065 -0.00179 0.00000 -0.00154 -0.00157 2.63907 R10 2.81332 0.00129 0.00000 0.00541 0.00538 2.81870 R11 2.08042 0.00072 0.00000 0.00299 0.00299 2.08340 R12 4.10419 -0.00067 0.00000 -0.03053 -0.03053 4.07366 R13 4.65409 -0.00099 0.00000 -0.06976 -0.06973 4.58435 R14 5.01956 -0.00146 0.00000 -0.04924 -0.04924 4.97032 R15 2.07800 -0.00006 0.00000 -0.00050 -0.00050 2.07750 R16 2.12374 -0.00003 0.00000 -0.00040 -0.00041 2.12333 R17 2.12889 -0.00032 0.00000 -0.00102 -0.00102 2.12786 R18 2.88260 -0.00219 0.00000 -0.01311 -0.01307 2.86952 R19 4.61505 -0.00083 0.00000 -0.05234 -0.05233 4.56272 R20 2.12349 0.00004 0.00000 -0.00011 -0.00012 2.12337 R21 2.12911 -0.00044 0.00000 -0.00159 -0.00159 2.12752 R22 4.59430 -0.00063 0.00000 -0.04357 -0.04357 4.55073 R23 4.83799 -0.00023 0.00000 -0.01392 -0.01392 4.82407 R24 4.89026 -0.00054 0.00000 -0.02971 -0.02969 4.86057 R25 2.66057 0.00100 0.00000 0.00475 0.00470 2.66527 R26 2.66201 0.00108 0.00000 0.00476 0.00471 2.66672 R27 2.66841 -0.00009 0.00000 0.00707 0.00704 2.67545 R28 2.06551 0.00046 0.00000 0.00180 0.00177 2.06728 R29 2.80944 0.00241 0.00000 0.01133 0.01138 2.82082 R30 2.06402 0.00055 0.00000 0.00273 0.00264 2.06666 R31 2.80595 0.00239 0.00000 0.01232 0.01235 2.81830 R32 2.30646 0.00046 0.00000 0.00076 0.00076 2.30722 R33 2.30661 0.00049 0.00000 0.00077 0.00077 2.30738 A1 2.06515 -0.00052 0.00000 -0.00268 -0.00267 2.06249 A2 2.10486 0.00033 0.00000 0.00967 0.00958 2.11444 A3 1.56742 -0.00023 0.00000 0.00232 0.00232 1.56974 A4 2.10466 0.00016 0.00000 -0.00963 -0.00977 2.09489 A5 2.04706 -0.00018 0.00000 -0.01475 -0.01470 2.03236 A6 2.08600 0.00055 0.00000 0.00582 0.00578 2.09178 A7 2.10516 -0.00040 0.00000 -0.00081 -0.00082 2.10434 A8 1.45610 -0.00019 0.00000 -0.00730 -0.00735 1.44875 A9 2.02800 -0.00022 0.00000 -0.00761 -0.00759 2.02041 A10 1.72981 -0.00003 0.00000 -0.00005 -0.00002 1.72979 A11 2.17767 0.00024 0.00000 0.00995 0.01004 2.18771 A12 1.42059 -0.00002 0.00000 0.00410 0.00407 1.42466 A13 2.08140 0.00057 0.00000 0.00728 0.00721 2.08861 A14 2.10205 -0.00038 0.00000 0.00113 0.00114 2.10320 A15 1.46653 -0.00021 0.00000 -0.01094 -0.01089 1.45563 A16 2.02396 -0.00015 0.00000 -0.00468 -0.00467 2.01929 A17 1.74246 -0.00016 0.00000 -0.00525 -0.00520 1.73725 A18 2.19510 0.00005 0.00000 0.00220 0.00220 2.19730 A19 1.42098 -0.00011 0.00000 0.00035 0.00033 1.42131 A20 2.06362 -0.00047 0.00000 -0.00159 -0.00161 2.06200 A21 1.58130 -0.00031 0.00000 -0.00182 -0.00183 1.57947 A22 2.10540 0.00018 0.00000 -0.00969 -0.00987 2.09553 A23 2.10530 0.00027 0.00000 0.00890 0.00895 2.11424 A24 2.04475 -0.00020 0.00000 -0.01450 -0.01454 2.03021 A25 1.92110 0.00019 0.00000 0.00261 0.00258 1.92367 A26 1.87121 0.00018 0.00000 0.00292 0.00293 1.87414 A27 1.98258 -0.00003 0.00000 0.00053 0.00052 1.98310 A28 1.85615 -0.00022 0.00000 -0.00436 -0.00436 1.85179 A29 1.92069 0.00016 0.00000 0.00452 0.00452 1.92521 A30 1.90718 -0.00030 0.00000 -0.00676 -0.00676 1.90041 A31 1.87609 0.00009 0.00000 -0.00720 -0.00721 1.86888 A32 1.98229 0.00002 0.00000 0.00067 0.00067 1.98296 A33 1.92060 0.00026 0.00000 0.00651 0.00648 1.92708 A34 1.87153 0.00008 0.00000 0.00101 0.00102 1.87255 A35 1.92163 0.00001 0.00000 -0.00107 -0.00108 1.92055 A36 1.90704 -0.00023 0.00000 -0.00486 -0.00487 1.90217 A37 1.85577 -0.00017 0.00000 -0.00255 -0.00256 1.85321 A38 1.87361 0.00009 0.00000 -0.00718 -0.00720 1.86640 A39 1.88285 -0.00017 0.00000 0.00212 0.00207 1.88493 A40 1.87715 -0.00010 0.00000 0.00046 0.00047 1.87761 A41 1.75343 -0.00019 0.00000 -0.00629 -0.00631 1.74712 A42 0.85874 -0.00016 0.00000 0.00670 0.00671 0.86545 A43 1.56944 0.00028 0.00000 -0.00100 -0.00098 1.56846 A44 1.40672 -0.00044 0.00000 -0.02095 -0.02078 1.38594 A45 2.29676 -0.00038 0.00000 -0.00010 -0.00009 2.29667 A46 2.31756 0.00009 0.00000 0.00204 0.00204 2.31960 A47 1.33988 -0.00039 0.00000 -0.02431 -0.02419 1.31569 A48 1.57857 -0.00026 0.00000 -0.00720 -0.00719 1.57138 A49 2.17981 0.00021 0.00000 0.01684 0.01667 2.19648 A50 1.86523 -0.00001 0.00000 -0.00066 -0.00070 1.86453 A51 2.09103 0.00016 0.00000 0.00129 0.00096 2.09200 A52 0.85190 -0.00008 0.00000 0.00832 0.00836 0.86026 A53 1.56502 0.00027 0.00000 0.00051 0.00050 1.56552 A54 1.40171 -0.00050 0.00000 -0.02312 -0.02300 1.37871 A55 2.29213 -0.00034 0.00000 0.00172 0.00175 2.29388 A56 1.86941 -0.00005 0.00000 0.00282 0.00284 1.87225 A57 1.75196 -0.00021 0.00000 -0.00534 -0.00537 1.74660 A58 2.30487 0.00017 0.00000 0.00565 0.00564 2.31051 A59 1.33597 -0.00034 0.00000 -0.02402 -0.02388 1.31209 A60 1.57910 -0.00031 0.00000 -0.00714 -0.00714 1.57196 A61 2.18609 0.00004 0.00000 0.01235 0.01216 2.19825 A62 1.86701 0.00005 0.00000 -0.00043 -0.00044 1.86656 A63 2.09232 0.00024 0.00000 0.00349 0.00326 2.09558 A64 1.55664 -0.00037 0.00000 -0.00842 -0.00843 1.54821 A65 1.59574 -0.00002 0.00000 0.00813 0.00816 1.60390 A66 1.56221 0.00019 0.00000 0.00278 0.00278 1.56499 A67 1.90481 0.00009 0.00000 -0.00023 -0.00018 1.90463 A68 2.02596 -0.00004 0.00000 0.00069 0.00068 2.02664 A69 2.35240 -0.00005 0.00000 -0.00049 -0.00054 2.35186 A70 1.55801 -0.00035 0.00000 -0.00768 -0.00770 1.55031 A71 1.59637 -0.00003 0.00000 0.00699 0.00702 1.60339 A72 1.56101 0.00018 0.00000 0.00270 0.00268 1.56370 A73 1.90486 0.00004 0.00000 -0.00081 -0.00077 1.90410 A74 2.02513 -0.00010 0.00000 0.00008 0.00007 2.02520 A75 2.35317 0.00006 0.00000 0.00070 0.00066 2.35383 D1 -0.59454 0.00001 0.00000 0.00474 0.00471 -0.58983 D2 2.93800 0.00029 0.00000 0.01403 0.01400 2.95200 D3 1.61288 0.00033 0.00000 0.01359 0.01362 1.62650 D4 2.68606 0.00026 0.00000 0.02704 0.02714 2.71321 D5 -0.06458 0.00053 0.00000 0.03633 0.03643 -0.02815 D6 -1.38971 0.00057 0.00000 0.03589 0.03606 -1.35365 D7 -0.00730 0.00008 0.00000 0.00479 0.00480 -0.00250 D8 -0.86979 -0.00012 0.00000 0.00013 0.00018 -0.86961 D9 -3.00706 0.00028 0.00000 0.02296 0.02285 -2.98421 D10 0.86522 0.00018 0.00000 0.00396 0.00391 0.86913 D11 0.00274 -0.00003 0.00000 -0.00070 -0.00071 0.00203 D12 -2.13454 0.00038 0.00000 0.02213 0.02196 -2.11257 D13 2.99530 -0.00015 0.00000 -0.01591 -0.01578 2.97952 D14 2.13281 -0.00035 0.00000 -0.02057 -0.02040 2.11241 D15 -0.00446 0.00005 0.00000 0.00226 0.00227 -0.00219 D16 -2.68497 0.00007 0.00000 0.00462 0.00460 -2.68037 D17 -0.00515 0.00005 0.00000 0.00137 0.00138 -0.00377 D18 2.19243 0.00009 0.00000 0.01692 0.01700 2.20943 D19 -1.96969 -0.00015 0.00000 0.00087 0.00089 -1.96879 D20 1.41989 0.00010 0.00000 0.01976 0.01969 1.43958 D21 -2.18348 0.00007 0.00000 0.01652 0.01647 -2.16701 D22 0.01411 0.00012 0.00000 0.03206 0.03209 0.04619 D23 2.13517 -0.00012 0.00000 0.01601 0.01598 2.15115 D24 2.73046 0.00045 0.00000 0.00377 0.00377 2.73423 D25 -1.54083 0.00039 0.00000 0.00156 0.00156 -1.53927 D26 0.56790 0.00012 0.00000 -0.00458 -0.00458 0.56332 D27 -0.78528 0.00014 0.00000 -0.00380 -0.00378 -0.78906 D28 1.22661 0.00008 0.00000 -0.00601 -0.00599 1.22062 D29 -2.94784 -0.00019 0.00000 -0.01215 -0.01213 -2.95997 D30 1.00995 0.00014 0.00000 0.00689 0.00692 1.01687 D31 3.02184 0.00008 0.00000 0.00468 0.00471 3.02656 D32 -1.15261 -0.00019 0.00000 -0.00146 -0.00143 -1.15404 D33 0.92450 0.00008 0.00000 0.00181 0.00179 0.92628 D34 2.93639 0.00002 0.00000 -0.00040 -0.00043 2.93596 D35 -1.23806 -0.00025 0.00000 -0.00654 -0.00656 -1.24463 D36 1.07267 0.00010 0.00000 0.00063 0.00061 1.07327 D37 -0.87379 0.00015 0.00000 0.00236 0.00236 -0.87142 D38 0.60855 -0.00017 0.00000 -0.01328 -0.01329 0.59526 D39 -2.67487 -0.00038 0.00000 -0.03302 -0.03315 -2.70802 D40 -2.95768 -0.00010 0.00000 -0.00445 -0.00441 -2.96209 D41 0.04209 -0.00031 0.00000 -0.02419 -0.02427 0.01782 D42 -1.62467 -0.00027 0.00000 -0.01122 -0.01121 -1.63588 D43 1.37510 -0.00048 0.00000 -0.03096 -0.03106 1.34403 D44 -0.58199 -0.00005 0.00000 0.01061 0.01063 -0.57137 D45 -2.74520 -0.00028 0.00000 0.00651 0.00653 -2.73867 D46 1.52662 -0.00026 0.00000 0.00562 0.00564 1.53225 D47 2.96576 -0.00005 0.00000 0.00095 0.00095 2.96670 D48 0.80255 -0.00028 0.00000 -0.00316 -0.00315 0.79940 D49 -1.20882 -0.00027 0.00000 -0.00404 -0.00404 -1.21286 D50 1.16075 0.00009 0.00000 -0.00277 -0.00281 1.15793 D51 -1.00246 -0.00014 0.00000 -0.00687 -0.00691 -1.00937 D52 -3.01383 -0.00013 0.00000 -0.00776 -0.00780 -3.02163 D53 1.24822 0.00019 0.00000 0.00290 0.00293 1.25114 D54 -0.91499 -0.00004 0.00000 -0.00120 -0.00117 -0.91616 D55 -2.92636 -0.00003 0.00000 -0.00209 -0.00206 -2.92842 D56 -1.07449 -0.00005 0.00000 0.00082 0.00081 -1.07368 D57 0.87309 -0.00017 0.00000 -0.00236 -0.00240 0.87069 D58 2.68188 -0.00002 0.00000 -0.00397 -0.00396 2.67792 D59 -0.00518 0.00005 0.00000 0.00139 0.00140 -0.00378 D60 -2.19479 -0.00016 0.00000 -0.01851 -0.01860 -2.21339 D61 1.96281 0.00016 0.00000 -0.00053 -0.00054 1.96227 D62 -1.41419 -0.00009 0.00000 -0.02207 -0.02197 -1.43616 D63 2.18194 -0.00002 0.00000 -0.01671 -0.01662 2.16532 D64 -0.00767 -0.00023 0.00000 -0.03661 -0.03661 -0.04429 D65 -2.13325 0.00010 0.00000 -0.01862 -0.01856 -2.15181 D66 -0.75629 0.00015 0.00000 0.00053 0.00055 -0.75574 D67 -2.77768 -0.00003 0.00000 -0.00183 -0.00180 -2.77948 D68 1.44177 0.00036 0.00000 0.00631 0.00635 1.44812 D69 0.00727 -0.00004 0.00000 -0.00245 -0.00243 0.00484 D70 2.16991 0.00033 0.00000 0.00577 0.00576 2.17568 D71 -2.08126 0.00000 0.00000 -0.00075 -0.00075 -2.08200 D72 -2.15551 -0.00039 0.00000 -0.00975 -0.00973 -2.16524 D73 0.00714 -0.00002 0.00000 -0.00153 -0.00154 0.00560 D74 2.03915 -0.00034 0.00000 -0.00806 -0.00805 2.03110 D75 2.09566 -0.00004 0.00000 -0.00313 -0.00311 2.09256 D76 -2.02488 0.00033 0.00000 0.00509 0.00508 -2.01979 D77 0.00714 0.00000 0.00000 -0.00144 -0.00143 0.00571 D78 -1.82695 -0.00008 0.00000 0.00299 0.00300 -1.82395 D79 0.07771 -0.00004 0.00000 0.00197 0.00199 0.07969 D80 2.43089 0.00002 0.00000 0.00283 0.00286 2.43375 D81 0.73722 -0.00007 0.00000 0.00234 0.00234 0.73955 D82 -1.46079 -0.00030 0.00000 -0.00241 -0.00241 -1.46320 D83 2.75854 0.00006 0.00000 0.00540 0.00539 2.76393 D84 1.83415 0.00013 0.00000 -0.00001 -0.00002 1.83412 D85 -0.07043 0.00005 0.00000 0.00045 0.00043 -0.06999 D86 -2.42287 0.00009 0.00000 0.00076 0.00073 -2.42214 D87 -1.59681 0.00012 0.00000 -0.00783 -0.00787 -1.60468 D88 -0.00452 -0.00003 0.00000 -0.00214 -0.00215 -0.00667 D89 3.13207 0.00008 0.00000 -0.00679 -0.00682 3.12526 D90 1.59566 -0.00010 0.00000 0.00812 0.00815 1.60381 D91 0.00223 0.00005 0.00000 0.00338 0.00339 0.00562 D92 -3.13386 -0.00007 0.00000 0.00736 0.00737 -3.12649 D93 -0.46393 0.00002 0.00000 -0.00716 -0.00721 -0.47114 D94 0.00045 0.00001 0.00000 -0.00019 -0.00019 0.00027 D95 0.00462 0.00008 0.00000 0.00241 0.00242 0.00704 D96 -1.82298 0.00044 0.00000 0.02297 0.02306 -1.79992 D97 1.86657 -0.00023 0.00000 -0.00521 -0.00524 1.86133 D98 0.00270 -0.00002 0.00000 -0.00069 -0.00070 0.00200 D99 0.46708 -0.00003 0.00000 0.00628 0.00632 0.47341 D100 0.47125 0.00004 0.00000 0.00888 0.00894 0.48018 D101 -1.35635 0.00040 0.00000 0.02944 0.02957 -1.32678 D102 2.33320 -0.00027 0.00000 0.00126 0.00127 2.33447 D103 -0.46730 -0.00007 0.00000 -0.01016 -0.01023 -0.47752 D104 -0.00292 -0.00008 0.00000 -0.00319 -0.00320 -0.00612 D105 0.00125 -0.00001 0.00000 -0.00059 -0.00059 0.00066 D106 -1.82635 0.00035 0.00000 0.01997 0.02005 -1.80630 D107 1.86320 -0.00032 0.00000 -0.00821 -0.00825 1.85495 D108 1.37205 -0.00039 0.00000 -0.02954 -0.02973 1.34231 D109 1.83643 -0.00040 0.00000 -0.02258 -0.02271 1.81372 D110 1.84059 -0.00033 0.00000 -0.01998 -0.02010 1.82050 D111 0.01299 0.00003 0.00000 0.00058 0.00054 0.01354 D112 -2.58064 -0.00064 0.00000 -0.02759 -0.02776 -2.60840 D113 -2.33415 0.00028 0.00000 0.00003 0.00000 -2.33415 D114 -1.86977 0.00027 0.00000 0.00699 0.00703 -1.86274 D115 -1.86560 0.00034 0.00000 0.00959 0.00964 -1.85596 D116 2.58998 0.00070 0.00000 0.03015 0.03028 2.62026 D117 -0.00365 0.00003 0.00000 0.00198 0.00198 -0.00167 D118 -0.38716 -0.00021 0.00000 -0.00382 -0.00383 -0.39099 D119 -1.95163 0.00018 0.00000 0.00227 0.00226 -1.94936 D120 1.19629 0.00004 0.00000 0.00815 0.00816 1.20445 D121 -0.27174 -0.00057 0.00000 -0.00390 -0.00390 -0.27565 D122 -1.83621 -0.00018 0.00000 0.00220 0.00219 -1.83402 D123 1.31171 -0.00032 0.00000 0.00807 0.00809 1.31980 D124 -0.79379 -0.00037 0.00000 -0.00493 -0.00494 -0.79873 D125 -2.35825 0.00002 0.00000 0.00117 0.00115 -2.35710 D126 0.78966 -0.00012 0.00000 0.00705 0.00705 0.79672 D127 1.56963 -0.00039 0.00000 -0.00607 -0.00607 1.56356 D128 0.00516 0.00000 0.00000 0.00003 0.00003 0.00519 D129 -3.13011 -0.00014 0.00000 0.00590 0.00593 -3.12418 D130 -2.10227 0.00026 0.00000 0.02776 0.02765 -2.07461 D131 2.61645 0.00065 0.00000 0.03386 0.03375 2.65020 D132 -0.51882 0.00051 0.00000 0.03973 0.03965 -0.47917 D133 0.26905 0.00058 0.00000 0.00362 0.00362 0.27267 D134 1.83519 0.00019 0.00000 -0.00211 -0.00212 1.83307 D135 -1.31337 0.00035 0.00000 -0.00716 -0.00718 -1.32055 D136 0.38319 0.00021 0.00000 0.00317 0.00319 0.38638 D137 1.94933 -0.00018 0.00000 -0.00256 -0.00255 1.94678 D138 -1.19923 -0.00003 0.00000 -0.00761 -0.00761 -1.20684 D139 0.78522 0.00039 0.00000 0.00527 0.00529 0.79051 D140 2.35136 0.00001 0.00000 -0.00046 -0.00045 2.35091 D141 -0.79720 0.00016 0.00000 -0.00551 -0.00551 -0.80271 D142 -1.56513 0.00033 0.00000 0.00236 0.00237 -1.56275 D143 0.00101 -0.00005 0.00000 -0.00336 -0.00337 -0.00236 D144 3.13564 0.00010 0.00000 -0.00842 -0.00843 3.12721 D145 2.08928 -0.00022 0.00000 -0.02742 -0.02736 2.06192 D146 -2.62777 -0.00060 0.00000 -0.03314 -0.03311 -2.66087 D147 0.50686 -0.00045 0.00000 -0.03819 -0.03817 0.46869 Item Value Threshold Converged? Maximum Force 0.002673 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.073609 0.001800 NO RMS Displacement 0.012276 0.001200 NO Predicted change in Energy=-5.946620D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.319223 -0.701715 -0.667109 2 6 0 1.388135 -1.359800 0.137021 3 6 0 1.378975 1.353350 0.126561 4 6 0 2.316121 0.694017 -0.671784 5 6 0 0.975266 -0.759652 1.437107 6 1 0 -0.033255 -1.149985 1.742142 7 1 0 1.699757 -1.121173 2.219620 8 6 0 0.973452 0.758828 1.433062 9 1 0 -0.036019 1.143480 1.742214 10 1 0 1.700963 1.128050 2.208886 11 1 0 1.226337 2.440788 0.028247 12 1 0 1.232887 -2.446717 0.040354 13 8 0 -2.081033 0.004479 0.274022 14 6 0 -0.280670 0.709652 -1.089260 15 6 0 -0.285528 -0.706126 -1.091225 16 1 0 0.058558 1.350310 -1.908544 17 1 0 0.059820 -1.348237 -1.906364 18 6 0 -1.420021 1.144558 -0.228491 19 8 0 -1.881939 2.224356 0.105166 20 6 0 -1.424695 -1.138113 -0.231053 21 8 0 -1.891830 -2.215801 0.102481 22 1 0 2.930158 1.243708 -1.399384 23 1 0 2.934321 -1.252923 -1.392614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395215 0.000000 3 C 2.395260 2.713186 0.000000 4 C 1.395744 2.394471 1.396538 0.000000 5 C 2.497459 1.490256 2.518986 2.891101 0.000000 6 H 3.396996 2.154248 3.297147 3.840176 1.123619 7 H 2.982094 2.119262 3.256848 3.469155 1.126015 8 C 2.890502 2.517989 1.491593 2.497466 1.518486 9 H 3.841451 3.297161 2.157913 3.400289 2.176626 10 H 3.464337 3.252674 2.119083 2.977425 2.164647 11 H 3.399007 3.805585 1.102490 2.174599 3.505815 12 H 2.173858 1.102195 3.803851 3.397757 2.205329 13 O 4.554853 3.730302 3.716565 4.550272 3.358218 14 C 2.988246 2.927680 2.155688 2.630182 3.181000 15 C 2.639057 2.176471 2.914621 2.984110 2.825762 16 H 3.295842 3.646479 2.425936 2.656481 4.060256 17 H 2.656811 2.437207 3.629260 3.284188 3.516144 18 C 4.193215 3.780364 2.829141 3.789229 3.483911 19 O 5.177650 4.851863 3.375303 4.535339 4.340737 20 C 3.794405 2.845459 3.767737 4.188634 2.947169 21 O 4.540670 3.390000 4.841238 5.174300 3.481643 22 H 2.166597 3.393616 2.178692 1.099365 3.985064 23 H 1.099333 2.177590 3.394062 2.166182 3.476857 6 7 8 9 10 6 H 0.000000 7 H 1.797817 0.000000 8 C 2.180035 2.163469 0.000000 9 H 2.293466 2.893007 1.123639 0.000000 10 H 2.900828 2.249249 1.125833 1.798647 0.000000 11 H 4.173446 4.208777 2.206002 2.492836 2.589157 12 H 2.486103 2.593113 3.504634 4.170847 4.207206 13 O 2.771562 4.398502 3.352953 2.763148 4.394270 14 C 3.396513 4.268805 2.817330 2.874944 3.870361 15 C 2.878996 3.882694 3.178544 3.392885 4.266272 16 H 4.425767 5.083650 3.514713 3.657835 4.438482 17 H 3.655073 4.445750 4.052926 4.419271 5.075493 18 C 3.327378 4.567253 2.939092 2.408141 3.960003 19 O 4.181328 5.337792 3.473375 2.693629 4.297058 20 C 2.414486 3.970930 3.481203 3.320823 4.567115 21 O 2.697917 4.310451 4.339206 4.173431 5.341016 22 H 4.937688 4.494857 3.476573 4.321793 3.813648 23 H 4.317846 3.819652 3.984544 4.938908 4.490101 11 12 13 14 15 11 H 0.000000 12 H 4.887524 0.000000 13 O 4.115179 4.128562 0.000000 14 C 2.552787 3.678254 2.365822 0.000000 15 C 3.666336 2.572102 2.364888 1.415788 0.000000 16 H 2.510778 4.426586 3.339566 1.093958 2.239495 17 H 4.411371 2.524372 3.341732 2.240201 1.093628 18 C 2.957928 4.472969 1.410403 1.492711 2.335897 19 O 3.116750 5.614736 2.235175 2.506999 3.545082 20 C 4.461360 2.974701 1.411169 2.336568 1.491379 21 O 5.604667 3.133853 2.234920 3.546035 2.506842 22 H 2.524706 4.309619 5.426602 3.269680 3.773255 23 H 4.310401 2.524564 5.432542 3.778874 3.279825 16 17 18 19 20 16 H 0.000000 17 H 2.698549 0.000000 18 C 2.247467 3.349509 0.000000 19 O 2.929933 4.536530 1.220926 0.000000 20 C 3.347576 2.248244 2.282677 3.410032 0.000000 21 O 4.534907 2.932074 3.409422 4.440170 1.221012 22 H 2.918338 3.900519 4.506094 5.136304 5.099296 23 H 3.913186 2.921606 5.105232 6.126269 4.512585 21 22 23 21 O 0.000000 22 H 6.121713 0.000000 23 H 5.143362 2.496643 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.318527 -0.692016 -0.660687 2 6 0 1.387149 -1.354813 0.139225 3 6 0 1.366691 1.358285 0.131490 4 6 0 2.309612 0.703695 -0.663955 5 6 0 0.966839 -0.757736 1.438341 6 1 0 -0.041194 -1.152591 1.739139 7 1 0 1.689855 -1.117037 2.223236 8 6 0 0.958694 0.760726 1.435833 9 1 0 -0.053543 1.140841 1.741533 10 1 0 1.681703 1.132181 2.214794 11 1 0 1.209885 2.445177 0.033701 12 1 0 1.236812 -2.442268 0.040863 13 8 0 -2.088185 -0.005171 0.264415 14 6 0 -0.285617 0.708920 -1.091291 15 6 0 -0.284552 -0.706864 -1.094714 16 1 0 0.054041 1.351834 -1.908626 17 1 0 0.066571 -1.346685 -1.909185 18 6 0 -1.430039 1.138176 -0.234421 19 8 0 -1.897729 2.215692 0.098575 20 6 0 -1.425164 -1.144491 -0.239321 21 8 0 -1.889055 -2.224464 0.091337 22 1 0 2.924106 1.256696 -1.388655 23 1 0 2.938676 -1.239901 -1.384407 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2210284 0.8772626 0.6724178 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2210424900 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.502938397513E-01 A.U. after 14 cycles Convg = 0.4938D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000316869 0.001202773 0.000385805 2 6 -0.003106568 0.000909750 -0.001539504 3 6 -0.002515721 -0.001038230 -0.000817978 4 6 0.000255293 -0.000911140 0.000735607 5 6 0.001217181 -0.002357639 -0.000119884 6 1 -0.000419131 0.000110996 -0.000141349 7 1 0.000313537 -0.000580188 0.000125118 8 6 0.000924367 0.002264980 -0.000512293 9 1 -0.000201697 0.000321304 -0.000269445 10 1 0.000270969 0.000463900 0.000204651 11 1 0.000109000 -0.000189015 -0.000180056 12 1 0.000083418 0.000110519 -0.000255890 13 8 0.002300124 0.000012759 -0.000742807 14 6 -0.001504477 -0.002317372 0.002302442 15 6 -0.000670748 0.001942131 0.002668398 16 1 0.000164578 -0.000751414 0.000671424 17 1 0.000129973 0.000737761 0.000859585 18 6 0.000751957 -0.001777188 -0.001709266 19 8 0.000680002 -0.001192784 -0.000146877 20 6 0.000842136 0.001787299 -0.001654013 21 8 0.000808057 0.001291970 -0.000206115 22 1 -0.000405941 0.000737773 0.000183055 23 1 -0.000343179 -0.000778946 0.000159392 ------------------------------------------------------------------- Cartesian Forces: Max 0.003106568 RMS 0.001143597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003173237 RMS 0.000507628 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03451 0.00334 0.00973 0.01376 0.01766 Eigenvalues --- 0.01862 0.02231 0.02248 0.02620 0.02652 Eigenvalues --- 0.02910 0.02924 0.02955 0.03111 0.03215 Eigenvalues --- 0.03332 0.03442 0.03765 0.03783 0.04500 Eigenvalues --- 0.04812 0.05077 0.05154 0.05746 0.06232 Eigenvalues --- 0.06438 0.06518 0.07305 0.07571 0.08026 Eigenvalues --- 0.08526 0.09511 0.09583 0.10543 0.10593 Eigenvalues --- 0.12860 0.13783 0.16390 0.17634 0.17657 Eigenvalues --- 0.22069 0.22591 0.24244 0.26070 0.26640 Eigenvalues --- 0.27028 0.28908 0.29002 0.29187 0.29450 Eigenvalues --- 0.30869 0.31051 0.31065 0.32070 0.32144 Eigenvalues --- 0.33476 0.33810 0.33810 0.40308 0.42067 Eigenvalues --- 0.45752 0.94845 0.94871 Eigenvectors required to have negative eigenvalues: R12 R7 R23 R13 R24 1 0.39450 0.34684 0.22899 0.20521 0.19272 R8 R14 R3 D112 D116 1 0.17251 0.15029 0.12983 -0.12595 0.12336 RFO step: Lambda0=3.939511761D-05 Lambda=-3.90807082D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00714344 RMS(Int)= 0.00006603 Iteration 2 RMS(Cart)= 0.00004733 RMS(Int)= 0.00003711 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63657 -0.00024 0.00000 -0.00275 -0.00276 2.63381 R2 2.63757 -0.00081 0.00000 0.00092 0.00097 2.63855 R3 4.98709 -0.00055 0.00000 -0.02621 -0.02621 4.96089 R4 2.07744 0.00009 0.00000 -0.00007 -0.00007 2.07737 R5 2.81618 -0.00102 0.00000 -0.00245 -0.00246 2.81372 R6 2.08285 -0.00010 0.00000 -0.00037 -0.00037 2.08248 R7 4.11293 -0.00048 0.00000 -0.04324 -0.04325 4.06968 R8 4.60565 -0.00082 0.00000 -0.06064 -0.06058 4.54507 R9 2.63907 -0.00039 0.00000 -0.00522 -0.00517 2.63390 R10 2.81870 -0.00130 0.00000 -0.00491 -0.00491 2.81379 R11 2.08340 -0.00017 0.00000 -0.00067 -0.00066 2.08275 R12 4.07366 -0.00027 0.00000 0.04318 0.04311 4.11677 R13 4.58435 -0.00057 0.00000 0.00209 0.00211 4.58647 R14 4.97032 -0.00049 0.00000 0.00848 0.00844 4.97877 R15 2.07750 0.00002 0.00000 0.00042 0.00042 2.07792 R16 2.12333 -0.00023 0.00000 0.00068 0.00068 2.12401 R17 2.12786 0.00047 0.00000 0.00195 0.00195 2.12981 R18 2.86952 0.00151 0.00000 0.00984 0.00984 2.87936 R19 4.56272 -0.00010 0.00000 -0.02455 -0.02458 4.53814 R20 2.12337 -0.00027 0.00000 0.00107 0.00109 2.12446 R21 2.12752 0.00047 0.00000 0.00224 0.00224 2.12976 R22 4.55073 -0.00010 0.00000 -0.00197 -0.00190 4.54882 R23 4.82407 -0.00020 0.00000 0.03409 0.03406 4.85813 R24 4.86057 -0.00032 0.00000 -0.03347 -0.03345 4.82712 R25 2.66527 -0.00237 0.00000 -0.00594 -0.00594 2.65933 R26 2.66672 -0.00229 0.00000 -0.00757 -0.00759 2.65914 R27 2.67545 -0.00303 0.00000 -0.01640 -0.01644 2.65901 R28 2.06728 -0.00056 0.00000 -0.00473 -0.00471 2.06257 R29 2.82082 -0.00313 0.00000 -0.01468 -0.01467 2.80614 R30 2.06666 -0.00060 0.00000 -0.00311 -0.00315 2.06351 R31 2.81830 -0.00317 0.00000 -0.01087 -0.01087 2.80742 R32 2.30722 -0.00135 0.00000 -0.00187 -0.00187 2.30535 R33 2.30738 -0.00151 0.00000 -0.00225 -0.00225 2.30513 A1 2.06249 0.00001 0.00000 -0.00062 -0.00060 2.06189 A2 2.11444 -0.00032 0.00000 -0.00159 -0.00172 2.11272 A3 1.56974 -0.00022 0.00000 0.00767 0.00768 1.57742 A4 2.09489 0.00026 0.00000 0.00017 0.00018 2.09507 A5 2.03236 -0.00015 0.00000 -0.01286 -0.01286 2.01950 A6 2.09178 -0.00006 0.00000 -0.00214 -0.00223 2.08956 A7 2.10434 -0.00002 0.00000 -0.00130 -0.00136 2.10298 A8 1.44875 0.00001 0.00000 0.00198 0.00194 1.45069 A9 2.02041 -0.00006 0.00000 -0.00383 -0.00389 2.01653 A10 1.72979 0.00028 0.00000 0.00997 0.00999 1.73978 A11 2.18771 0.00023 0.00000 0.01585 0.01591 2.20362 A12 1.42466 0.00013 0.00000 0.00054 0.00054 1.42520 A13 2.08861 0.00005 0.00000 0.00355 0.00344 2.09205 A14 2.10320 -0.00007 0.00000 0.00321 0.00311 2.10631 A15 1.45563 -0.00003 0.00000 -0.00943 -0.00938 1.44625 A16 2.01929 -0.00012 0.00000 0.00214 0.00208 2.02137 A17 1.73725 0.00028 0.00000 -0.00775 -0.00774 1.72951 A18 2.19730 0.00020 0.00000 -0.00911 -0.00919 2.18811 A19 1.42131 0.00013 0.00000 -0.00200 -0.00195 1.41936 A20 2.06200 0.00002 0.00000 0.00187 0.00189 2.06389 A21 1.57947 -0.00023 0.00000 -0.01114 -0.01117 1.56830 A22 2.09553 0.00020 0.00000 -0.00140 -0.00156 2.09396 A23 2.11424 -0.00028 0.00000 -0.00219 -0.00211 2.11214 A24 2.03021 -0.00017 0.00000 -0.00988 -0.00992 2.02029 A25 1.92367 -0.00003 0.00000 -0.00553 -0.00554 1.91813 A26 1.87414 -0.00003 0.00000 -0.00033 -0.00033 1.87381 A27 1.98310 -0.00034 0.00000 -0.00134 -0.00133 1.98176 A28 1.85179 0.00006 0.00000 0.00029 0.00028 1.85207 A29 1.92521 -0.00015 0.00000 0.00096 0.00096 1.92616 A30 1.90041 0.00052 0.00000 0.00622 0.00622 1.90663 A31 1.86888 -0.00059 0.00000 -0.00041 -0.00042 1.86846 A32 1.98296 -0.00028 0.00000 -0.00129 -0.00125 1.98171 A33 1.92708 -0.00008 0.00000 -0.00284 -0.00284 1.92424 A34 1.87255 -0.00002 0.00000 -0.00178 -0.00180 1.87076 A35 1.92055 -0.00009 0.00000 0.00057 0.00052 1.92107 A36 1.90217 0.00046 0.00000 0.00550 0.00550 1.90767 A37 1.85321 0.00005 0.00000 0.00002 0.00004 1.85325 A38 1.86640 -0.00053 0.00000 0.00225 0.00222 1.86862 A39 1.88493 -0.00041 0.00000 -0.00349 -0.00355 1.88138 A40 1.87761 0.00025 0.00000 -0.00335 -0.00336 1.87425 A41 1.74712 -0.00006 0.00000 -0.00460 -0.00459 1.74253 A42 0.86545 -0.00006 0.00000 -0.00420 -0.00420 0.86125 A43 1.56846 0.00021 0.00000 -0.00194 -0.00192 1.56654 A44 1.38594 -0.00007 0.00000 -0.01474 -0.01466 1.37128 A45 2.29667 -0.00007 0.00000 -0.00647 -0.00648 2.29019 A46 2.31960 0.00022 0.00000 -0.00667 -0.00666 2.31294 A47 1.31569 -0.00001 0.00000 -0.01591 -0.01587 1.29982 A48 1.57138 -0.00007 0.00000 -0.00300 -0.00301 1.56837 A49 2.19648 -0.00019 0.00000 0.00920 0.00905 2.20553 A50 1.86453 0.00013 0.00000 0.00256 0.00253 1.86706 A51 2.09200 -0.00003 0.00000 0.00312 0.00286 2.09486 A52 0.86026 0.00001 0.00000 0.00457 0.00457 0.86484 A53 1.56552 0.00024 0.00000 0.00544 0.00542 1.57093 A54 1.37871 -0.00007 0.00000 -0.01164 -0.01165 1.36706 A55 2.29388 -0.00003 0.00000 0.00046 0.00046 2.29434 A56 1.87225 0.00032 0.00000 0.00765 0.00763 1.87989 A57 1.74660 -0.00005 0.00000 -0.00216 -0.00216 1.74443 A58 2.31051 0.00033 0.00000 0.01057 0.01057 2.32108 A59 1.31209 -0.00006 0.00000 -0.01120 -0.01116 1.30093 A60 1.57196 -0.00005 0.00000 -0.00396 -0.00397 1.56799 A61 2.19825 -0.00017 0.00000 0.00017 0.00016 2.19841 A62 1.86656 0.00003 0.00000 0.00020 0.00021 1.86677 A63 2.09558 0.00002 0.00000 0.00310 0.00308 2.09866 A64 1.54821 0.00014 0.00000 -0.00435 -0.00434 1.54387 A65 1.60390 0.00047 0.00000 0.00593 0.00593 1.60983 A66 1.56499 -0.00053 0.00000 -0.00425 -0.00425 1.56074 A67 1.90463 0.00009 0.00000 0.00023 0.00024 1.90488 A68 2.02664 -0.00007 0.00000 -0.00028 -0.00028 2.02636 A69 2.35186 -0.00002 0.00000 0.00008 0.00006 2.35192 A70 1.55031 0.00010 0.00000 -0.00764 -0.00768 1.54263 A71 1.60339 0.00053 0.00000 0.00368 0.00368 1.60706 A72 1.56370 -0.00055 0.00000 0.00025 0.00026 1.56395 A73 1.90410 0.00015 0.00000 0.00044 0.00041 1.90451 A74 2.02520 -0.00008 0.00000 0.00059 0.00059 2.02580 A75 2.35383 -0.00007 0.00000 -0.00100 -0.00098 2.35285 D1 -0.58983 -0.00065 0.00000 -0.00944 -0.00944 -0.59927 D2 2.95200 -0.00022 0.00000 0.01228 0.01229 2.96429 D3 1.62650 -0.00039 0.00000 0.01001 0.01004 1.63654 D4 2.71321 -0.00030 0.00000 0.00499 0.00497 2.71818 D5 -0.02815 0.00013 0.00000 0.02670 0.02670 -0.00145 D6 -1.35365 -0.00004 0.00000 0.02443 0.02444 -1.32921 D7 -0.00250 0.00003 0.00000 0.00840 0.00840 0.00590 D8 -0.86961 0.00015 0.00000 0.00046 0.00051 -0.86910 D9 -2.98421 0.00043 0.00000 0.02052 0.02053 -2.96368 D10 0.86913 -0.00014 0.00000 0.00426 0.00423 0.87337 D11 0.00203 -0.00002 0.00000 -0.00368 -0.00366 -0.00163 D12 -2.11257 0.00026 0.00000 0.01638 0.01636 -2.09621 D13 2.97952 -0.00038 0.00000 -0.00603 -0.00603 2.97348 D14 2.11241 -0.00026 0.00000 -0.01396 -0.01392 2.09848 D15 -0.00219 0.00002 0.00000 0.00609 0.00609 0.00390 D16 -2.68037 -0.00020 0.00000 0.00220 0.00220 -2.67817 D17 -0.00377 0.00004 0.00000 0.00680 0.00682 0.00305 D18 2.20943 -0.00018 0.00000 0.00740 0.00740 2.21683 D19 -1.96879 -0.00022 0.00000 0.00117 0.00118 -1.96761 D20 1.43958 -0.00032 0.00000 0.00171 0.00173 1.44131 D21 -2.16701 -0.00008 0.00000 0.00630 0.00635 -2.16066 D22 0.04619 -0.00030 0.00000 0.00691 0.00693 0.05312 D23 2.15115 -0.00034 0.00000 0.00067 0.00071 2.15186 D24 2.73423 0.00006 0.00000 0.00679 0.00681 2.74104 D25 -1.53927 0.00010 0.00000 0.00409 0.00409 -1.53518 D26 0.56332 0.00053 0.00000 0.01084 0.01084 0.57417 D27 -0.78906 -0.00034 0.00000 -0.01338 -0.01335 -0.80241 D28 1.22062 -0.00030 0.00000 -0.01608 -0.01606 1.20456 D29 -2.95997 0.00013 0.00000 -0.00932 -0.00931 -2.96928 D30 1.01687 -0.00009 0.00000 -0.00526 -0.00525 1.01162 D31 3.02656 -0.00005 0.00000 -0.00796 -0.00796 3.01859 D32 -1.15404 0.00038 0.00000 -0.00120 -0.00121 -1.15525 D33 0.92628 -0.00008 0.00000 -0.00629 -0.00628 0.92000 D34 2.93596 -0.00003 0.00000 -0.00899 -0.00900 2.92697 D35 -1.24463 0.00039 0.00000 -0.00223 -0.00224 -1.24687 D36 1.07327 0.00009 0.00000 0.00043 0.00045 1.07372 D37 -0.87142 -0.00003 0.00000 -0.00131 -0.00129 -0.87272 D38 0.59526 0.00065 0.00000 -0.00845 -0.00849 0.58677 D39 -2.70802 0.00029 0.00000 -0.02062 -0.02069 -2.72871 D40 -2.96209 0.00025 0.00000 0.01651 0.01653 -2.94556 D41 0.01782 -0.00011 0.00000 0.00434 0.00433 0.02215 D42 -1.63588 0.00041 0.00000 0.00728 0.00733 -1.62855 D43 1.34403 0.00005 0.00000 -0.00489 -0.00487 1.33916 D44 -0.57137 -0.00052 0.00000 0.01107 0.01109 -0.56027 D45 -2.73867 -0.00012 0.00000 0.01350 0.01355 -2.72512 D46 1.53225 -0.00013 0.00000 0.01595 0.01597 1.54823 D47 2.96670 -0.00014 0.00000 -0.01295 -0.01297 2.95373 D48 0.79940 0.00025 0.00000 -0.01053 -0.01051 0.78889 D49 -1.21286 0.00024 0.00000 -0.00808 -0.00809 -1.22095 D50 1.15793 -0.00035 0.00000 -0.00641 -0.00641 1.15152 D51 -1.00937 0.00004 0.00000 -0.00399 -0.00395 -1.01333 D52 -3.02163 0.00003 0.00000 -0.00154 -0.00153 -3.02317 D53 1.25114 -0.00035 0.00000 -0.00655 -0.00653 1.24461 D54 -0.91616 0.00004 0.00000 -0.00413 -0.00408 -0.92024 D55 -2.92842 0.00003 0.00000 -0.00167 -0.00165 -2.93008 D56 -1.07368 -0.00016 0.00000 0.00013 0.00012 -1.07356 D57 0.87069 0.00005 0.00000 -0.00001 -0.00004 0.87066 D58 2.67792 0.00023 0.00000 0.00335 0.00332 2.68124 D59 -0.00378 0.00004 0.00000 0.00685 0.00682 0.00304 D60 -2.21339 0.00028 0.00000 -0.00515 -0.00518 -2.21857 D61 1.96227 0.00040 0.00000 0.00615 0.00612 1.96839 D62 -1.43616 0.00027 0.00000 -0.00846 -0.00840 -1.44456 D63 2.16532 0.00008 0.00000 -0.00496 -0.00490 2.16043 D64 -0.04429 0.00032 0.00000 -0.01695 -0.01690 -0.06118 D65 -2.15181 0.00044 0.00000 -0.00565 -0.00560 -2.15741 D66 -0.75574 0.00021 0.00000 0.01255 0.01255 -0.74319 D67 -2.77948 0.00023 0.00000 0.01554 0.01555 -2.76393 D68 1.44812 -0.00035 0.00000 0.00749 0.00750 1.45562 D69 0.00484 -0.00003 0.00000 -0.01163 -0.01162 -0.00678 D70 2.17568 -0.00042 0.00000 -0.01588 -0.01589 2.15979 D71 -2.08200 -0.00014 0.00000 -0.01238 -0.01238 -2.09438 D72 -2.16524 0.00038 0.00000 -0.00406 -0.00406 -2.16929 D73 0.00560 -0.00001 0.00000 -0.00832 -0.00832 -0.00272 D74 2.03110 0.00027 0.00000 -0.00481 -0.00481 2.02629 D75 2.09256 0.00008 0.00000 -0.00856 -0.00855 2.08400 D76 -2.01979 -0.00031 0.00000 -0.01281 -0.01282 -2.03261 D77 0.00571 -0.00003 0.00000 -0.00931 -0.00931 -0.00360 D78 -1.82395 -0.00026 0.00000 -0.00428 -0.00427 -1.82822 D79 0.07969 -0.00011 0.00000 -0.00410 -0.00412 0.07557 D80 2.43375 -0.00019 0.00000 -0.00500 -0.00501 2.42874 D81 0.73955 -0.00008 0.00000 0.01280 0.01282 0.75237 D82 -1.46320 0.00041 0.00000 0.01610 0.01610 -1.44710 D83 2.76393 -0.00012 0.00000 0.00927 0.00929 2.77322 D84 1.83412 0.00012 0.00000 -0.00539 -0.00544 1.82868 D85 -0.06999 0.00003 0.00000 -0.00542 -0.00548 -0.07547 D86 -2.42214 0.00006 0.00000 -0.00548 -0.00550 -2.42764 D87 -1.60468 -0.00078 0.00000 -0.01354 -0.01352 -1.61820 D88 -0.00667 -0.00023 0.00000 -0.00877 -0.00875 -0.01542 D89 3.12526 -0.00025 0.00000 -0.00668 -0.00667 3.11859 D90 1.60381 0.00083 0.00000 0.01397 0.01394 1.61775 D91 0.00562 0.00023 0.00000 0.01272 0.01271 0.01833 D92 -3.12649 0.00027 0.00000 0.01049 0.01045 -3.11604 D93 -0.47114 0.00002 0.00000 -0.00200 -0.00201 -0.47315 D94 0.00027 0.00000 0.00000 0.00002 0.00002 0.00029 D95 0.00704 -0.00006 0.00000 0.00028 0.00028 0.00732 D96 -1.79992 -0.00010 0.00000 0.00850 0.00852 -1.79140 D97 1.86133 0.00009 0.00000 0.00082 0.00082 1.86216 D98 0.00200 -0.00002 0.00000 -0.00361 -0.00362 -0.00162 D99 0.47341 -0.00004 0.00000 -0.00159 -0.00159 0.47182 D100 0.48018 -0.00011 0.00000 -0.00133 -0.00133 0.47885 D101 -1.32678 -0.00014 0.00000 0.00690 0.00691 -1.31987 D102 2.33447 0.00005 0.00000 -0.00079 -0.00079 2.33369 D103 -0.47752 0.00010 0.00000 -0.00220 -0.00222 -0.47974 D104 -0.00612 0.00007 0.00000 -0.00018 -0.00019 -0.00630 D105 0.00066 0.00001 0.00000 0.00008 0.00007 0.00073 D106 -1.80630 -0.00002 0.00000 0.00830 0.00831 -1.79799 D107 1.85495 0.00017 0.00000 0.00062 0.00061 1.85557 D108 1.34231 0.00008 0.00000 -0.02499 -0.02506 1.31725 D109 1.81372 0.00006 0.00000 -0.02297 -0.02303 1.79069 D110 1.82050 -0.00001 0.00000 -0.02271 -0.02277 1.79772 D111 0.01354 -0.00004 0.00000 -0.01448 -0.01454 -0.00100 D112 -2.60840 0.00015 0.00000 -0.02217 -0.02223 -2.63063 D113 -2.33415 -0.00007 0.00000 0.00347 0.00348 -2.33066 D114 -1.86274 -0.00009 0.00000 0.00549 0.00551 -1.85723 D115 -1.85596 -0.00016 0.00000 0.00576 0.00577 -1.85019 D116 2.62026 -0.00019 0.00000 0.01398 0.01401 2.63427 D117 -0.00167 0.00000 0.00000 0.00629 0.00632 0.00464 D118 -0.39099 0.00017 0.00000 0.00342 0.00345 -0.38754 D119 -1.94936 -0.00015 0.00000 0.00597 0.00598 -1.94338 D120 1.20445 -0.00012 0.00000 0.00333 0.00335 1.20781 D121 -0.27565 0.00006 0.00000 0.00260 0.00260 -0.27304 D122 -1.83402 -0.00026 0.00000 0.00514 0.00514 -1.82888 D123 1.31980 -0.00023 0.00000 0.00250 0.00251 1.32230 D124 -0.79873 0.00021 0.00000 0.00652 0.00652 -0.79221 D125 -2.35710 -0.00011 0.00000 0.00906 0.00905 -2.34805 D126 0.79672 -0.00008 0.00000 0.00642 0.00642 0.80314 D127 1.56356 0.00046 0.00000 -0.00125 -0.00126 1.56230 D128 0.00519 0.00014 0.00000 0.00129 0.00128 0.00647 D129 -3.12418 0.00017 0.00000 -0.00135 -0.00136 -3.12554 D130 -2.07461 0.00025 0.00000 0.02741 0.02740 -2.04722 D131 2.65020 -0.00006 0.00000 0.02995 0.02993 2.68013 D132 -0.47917 -0.00003 0.00000 0.02731 0.02730 -0.45187 D133 0.27267 -0.00009 0.00000 0.00318 0.00318 0.27585 D134 1.83307 0.00021 0.00000 -0.00363 -0.00366 1.82940 D135 -1.32055 0.00016 0.00000 -0.00078 -0.00078 -1.32133 D136 0.38638 -0.00010 0.00000 0.00241 0.00241 0.38879 D137 1.94678 0.00020 0.00000 -0.00439 -0.00443 1.94234 D138 -1.20684 0.00015 0.00000 -0.00154 -0.00155 -1.20839 D139 0.79051 -0.00010 0.00000 0.00473 0.00474 0.79526 D140 2.35091 0.00020 0.00000 -0.00208 -0.00210 2.34881 D141 -0.80271 0.00015 0.00000 0.00078 0.00078 -0.80193 D142 -1.56275 -0.00044 0.00000 -0.00514 -0.00512 -1.56787 D143 -0.00236 -0.00014 0.00000 -0.01194 -0.01197 -0.01432 D144 3.12721 -0.00019 0.00000 -0.00909 -0.00909 3.11812 D145 2.06192 -0.00020 0.00000 -0.01131 -0.01132 2.05060 D146 -2.66087 0.00010 0.00000 -0.01811 -0.01816 -2.67903 D147 0.46869 0.00005 0.00000 -0.01526 -0.01528 0.45341 Item Value Threshold Converged? Maximum Force 0.003173 0.000450 NO RMS Force 0.000508 0.000300 NO Maximum Displacement 0.040539 0.001800 NO RMS Displacement 0.007156 0.001200 NO Predicted change in Energy=-1.807466D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.309717 -0.699918 -0.667995 2 6 0 1.372673 -1.353547 0.130296 3 6 0 1.389724 1.359705 0.135867 4 6 0 2.315562 0.696328 -0.667526 5 6 0 0.971360 -0.758883 1.435020 6 1 0 -0.038988 -1.147225 1.737866 7 1 0 1.696342 -1.133326 2.212467 8 6 0 0.975961 0.764803 1.436635 9 1 0 -0.034974 1.153314 1.738187 10 1 0 1.700107 1.134313 2.217177 11 1 0 1.231646 2.445571 0.032790 12 1 0 1.219552 -2.440825 0.036583 13 8 0 -2.068086 -0.000905 0.279927 14 6 0 -0.284628 0.700768 -1.092222 15 6 0 -0.281820 -0.706308 -1.086937 16 1 0 0.067488 1.345648 -1.899343 17 1 0 0.074067 -1.349849 -1.894142 18 6 0 -1.415572 1.135269 -0.233593 19 8 0 -1.878597 2.214815 0.095704 20 6 0 -1.415631 -1.138676 -0.229842 21 8 0 -1.880781 -2.216678 0.101089 22 1 0 2.920992 1.243429 -1.404568 23 1 0 2.912868 -1.252490 -1.402383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393754 0.000000 3 C 2.394709 2.713311 0.000000 4 C 1.396259 2.393229 1.393802 0.000000 5 C 2.493462 1.488954 2.520166 2.888809 0.000000 6 H 3.391853 2.149335 3.300351 3.837773 1.123978 7 H 2.976765 2.118654 3.259061 3.467769 1.127045 8 C 2.890292 2.520181 1.488995 2.495339 1.523693 9 H 3.836894 3.294106 2.154017 3.394305 2.181998 10 H 3.472786 3.263699 2.116362 2.981966 2.174173 11 H 3.398152 3.802984 1.102143 2.173744 3.507495 12 H 2.171553 1.101999 3.805633 3.396872 2.201399 13 O 4.533469 3.700115 3.718665 4.538741 3.338712 14 C 2.978677 2.908850 2.178499 2.634649 3.177269 15 C 2.625189 2.153583 2.925358 2.981558 2.816645 16 H 3.275385 3.620579 2.427053 2.644395 4.045245 17 H 2.631345 2.405148 3.632296 3.273489 3.498242 18 C 4.175451 3.755120 2.838407 3.781841 3.474122 19 O 5.159543 4.827542 3.378573 4.525405 4.331154 20 C 3.776600 2.819665 3.774343 4.180982 2.934917 21 O 4.522425 3.366127 4.846434 5.165817 3.469762 22 H 2.166286 3.390779 2.175142 1.099589 3.984166 23 H 1.099296 2.175205 3.392601 2.166722 3.473321 6 7 8 9 10 6 H 0.000000 7 H 1.799113 0.000000 8 C 2.185569 2.173420 0.000000 9 H 2.300543 2.907081 1.124217 0.000000 10 H 2.908540 2.267646 1.127018 1.800083 0.000000 11 H 4.174922 4.216092 2.204799 2.486490 2.590444 12 H 2.480260 2.582896 3.506499 4.169788 4.215155 13 O 2.748977 4.380411 3.345221 2.755410 4.386449 14 C 3.388926 4.267213 2.826359 2.877211 3.883202 15 C 2.869301 3.870598 3.180346 3.391232 4.270022 16 H 4.410787 5.070054 3.505917 3.644051 4.433491 17 H 3.639412 4.420734 4.047128 4.412655 5.071292 18 C 3.315330 4.562207 2.940465 2.407133 3.964054 19 O 4.169433 5.335815 3.471186 2.687653 4.298285 20 C 2.401478 3.955917 3.481392 3.321531 4.567516 21 O 2.686070 4.292712 4.339803 4.176594 5.341322 22 H 4.934734 4.497963 3.476301 4.315410 3.823546 23 H 4.311114 3.815924 3.985111 4.933644 4.502092 11 12 13 14 15 11 H 0.000000 12 H 4.886412 0.000000 13 O 4.115161 4.101340 0.000000 14 C 2.570812 3.661470 2.357088 0.000000 15 C 3.671336 2.554401 2.357257 1.407089 0.000000 16 H 2.509627 4.405954 3.335131 1.091467 2.234400 17 H 4.411152 2.496009 3.336922 2.230867 1.091961 18 C 2.965739 4.450317 1.407257 1.484947 2.324865 19 O 3.119426 5.592585 2.231426 2.498849 3.532888 20 C 4.463617 2.951401 1.407154 2.325171 1.485625 21 O 5.606106 3.109095 2.230855 3.533155 2.499860 22 H 2.522901 4.306453 5.410804 3.266197 3.763027 23 H 4.308350 2.519936 5.404308 3.759708 3.256356 16 17 18 19 20 16 H 0.000000 17 H 2.695510 0.000000 18 C 2.240189 3.339500 0.000000 19 O 2.919403 4.525396 1.219938 0.000000 20 C 3.340470 2.243588 2.273948 3.400914 0.000000 21 O 4.526328 2.924682 3.400585 4.431496 1.219823 22 H 2.897885 3.881979 4.493180 5.121569 5.085342 23 H 3.885033 2.882724 5.079651 6.101198 4.485947 21 22 23 21 O 0.000000 22 H 6.107075 0.000000 23 H 5.115580 2.495933 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.300582 -0.709847 -0.662621 2 6 0 1.358453 -1.359056 0.133287 3 6 0 1.387152 1.354099 0.137628 4 6 0 2.312428 0.686362 -0.662794 5 6 0 0.955962 -0.762041 1.436575 6 1 0 -0.056909 -1.145892 1.736705 7 1 0 1.677097 -1.139220 2.216274 8 6 0 0.967109 0.761611 1.437485 9 1 0 -0.043007 1.154609 1.735952 10 1 0 1.690597 1.128383 2.219925 11 1 0 1.234039 2.440585 0.033585 12 1 0 1.200929 -2.445711 0.039648 13 8 0 -2.076874 0.008431 0.272413 14 6 0 -0.286492 0.701769 -1.094947 15 6 0 -0.289747 -0.705303 -1.088990 16 1 0 0.070705 1.344740 -1.901359 17 1 0 0.065682 -1.350758 -1.894867 18 6 0 -1.418013 1.141543 -0.239770 19 8 0 -1.877335 2.223227 0.087689 20 6 0 -1.427858 -1.132379 -0.234947 21 8 0 -1.898584 -2.208212 0.095157 22 1 0 2.922314 1.230499 -1.398354 23 1 0 2.903455 -1.265361 -1.395015 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2237103 0.8820934 0.6759730 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8669810192 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.502820343779E-01 A.U. after 14 cycles Convg = 0.9049D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000805055 0.000478275 -0.000767464 2 6 0.000560608 -0.000827024 0.000890453 3 6 -0.000958117 -0.000682637 -0.000854017 4 6 0.000193097 0.000690786 -0.000222898 5 6 0.000457136 0.000973411 0.001372109 6 1 -0.000168842 0.000774409 0.000513248 7 1 -0.000193658 0.000544787 -0.000352353 8 6 0.000527028 -0.000966738 0.001078063 9 1 0.000126524 -0.000215511 0.000029675 10 1 -0.000291124 -0.000597402 -0.000146357 11 1 0.000221320 -0.000029787 -0.000188293 12 1 -0.000223330 -0.000378908 -0.000536358 13 8 -0.002117897 -0.000094924 0.001844856 14 6 0.001651121 0.003487552 -0.001041821 15 6 0.001931334 -0.002968986 -0.002315793 16 1 0.000788041 0.000113491 -0.000774703 17 1 -0.000041952 -0.000431495 -0.001058807 18 6 -0.000806532 0.002436163 0.000047493 19 8 -0.000762245 0.001985947 0.000809694 20 6 -0.001153577 -0.002156367 0.000368865 21 8 -0.000632852 -0.002119610 0.000678695 22 1 0.000020694 0.000647468 0.000410231 23 1 0.000068170 -0.000662901 0.000215484 ------------------------------------------------------------------- Cartesian Forces: Max 0.003487552 RMS 0.001093008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003695164 RMS 0.000570777 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03588 -0.00013 0.00758 0.01381 0.01765 Eigenvalues --- 0.01855 0.02235 0.02243 0.02621 0.02655 Eigenvalues --- 0.02898 0.02937 0.02962 0.03119 0.03218 Eigenvalues --- 0.03350 0.03436 0.03768 0.03783 0.04506 Eigenvalues --- 0.04807 0.05092 0.05162 0.05747 0.06227 Eigenvalues --- 0.06453 0.06512 0.07322 0.07618 0.07998 Eigenvalues --- 0.08538 0.09518 0.09591 0.10535 0.10638 Eigenvalues --- 0.12842 0.13777 0.16380 0.17642 0.17656 Eigenvalues --- 0.22056 0.22742 0.24517 0.26060 0.26772 Eigenvalues --- 0.27040 0.28940 0.29002 0.29205 0.29472 Eigenvalues --- 0.30884 0.31051 0.31077 0.32057 0.32170 Eigenvalues --- 0.33808 0.33810 0.33893 0.41089 0.42041 Eigenvalues --- 0.45830 0.94852 0.95000 Eigenvectors required to have negative eigenvalues: R12 R7 R23 R13 R24 1 0.39300 0.33754 0.22915 0.19653 0.18423 R8 R14 D112 D116 R3 1 0.15940 0.14871 -0.13657 0.12953 0.12405 RFO step: Lambda0=2.052110717D-09 Lambda=-3.60812004D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.417 Iteration 1 RMS(Cart)= 0.01615560 RMS(Int)= 0.00033137 Iteration 2 RMS(Cart)= 0.00025078 RMS(Int)= 0.00020393 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00020393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63381 0.00076 0.00000 0.01493 0.01490 2.64872 R2 2.63855 0.00117 0.00000 -0.00117 -0.00079 2.63775 R3 4.96089 0.00049 0.00000 -0.06785 -0.06774 4.89315 R4 2.07737 0.00023 0.00000 0.00058 0.00058 2.07795 R5 2.81372 0.00132 0.00000 0.00972 0.00976 2.82348 R6 2.08248 0.00038 0.00000 0.00258 0.00246 2.08494 R7 4.06968 0.00013 0.00000 -0.14725 -0.14764 3.92204 R8 4.54507 0.00067 0.00000 -0.14425 -0.14392 4.40115 R9 2.63390 -0.00006 0.00000 0.00213 0.00227 2.63617 R10 2.81379 0.00104 0.00000 0.00111 0.00094 2.81473 R11 2.08275 0.00019 0.00000 0.00027 0.00030 2.08305 R12 4.11677 -0.00030 0.00000 0.07718 0.07701 4.19378 R13 4.58647 0.00024 0.00000 0.00028 0.00042 4.58689 R14 4.97877 0.00018 0.00000 0.02319 0.02311 5.00187 R15 2.07792 0.00006 0.00000 0.00113 0.00113 2.07905 R16 2.12401 0.00053 0.00000 0.00176 0.00179 2.12580 R17 2.12981 -0.00055 0.00000 -0.00318 -0.00318 2.12662 R18 2.87936 -0.00073 0.00000 -0.00484 -0.00484 2.87452 R19 4.53814 0.00050 0.00000 -0.04986 -0.04971 4.48843 R20 2.12446 0.00030 0.00000 0.00226 0.00224 2.12670 R21 2.12976 -0.00048 0.00000 -0.00172 -0.00172 2.12804 R22 4.54882 0.00020 0.00000 0.00618 0.00625 4.55508 R23 4.85813 -0.00037 0.00000 0.07264 0.07252 4.93065 R24 4.82712 -0.00001 0.00000 -0.11320 -0.11307 4.71404 R25 2.65933 0.00306 0.00000 0.01546 0.01552 2.67485 R26 2.65914 0.00293 0.00000 0.00965 0.00956 2.66870 R27 2.65901 0.00370 0.00000 0.02755 0.02720 2.68622 R28 2.06257 0.00059 0.00000 0.00122 0.00127 2.06385 R29 2.80614 0.00318 0.00000 0.01069 0.01085 2.81700 R30 2.06351 0.00058 0.00000 0.00586 0.00539 2.06890 R31 2.80742 0.00344 0.00000 0.02321 0.02312 2.83054 R32 2.30535 0.00227 0.00000 0.00495 0.00495 2.31030 R33 2.30513 0.00230 0.00000 0.00447 0.00447 2.30960 A1 2.06189 -0.00001 0.00000 -0.00484 -0.00459 2.05729 A2 2.11272 -0.00020 0.00000 -0.00124 -0.00197 2.11075 A3 1.57742 0.00021 0.00000 0.02820 0.02809 1.60550 A4 2.09507 0.00023 0.00000 0.00219 0.00237 2.09744 A5 2.01950 -0.00009 0.00000 -0.02103 -0.02083 1.99867 A6 2.08956 -0.00024 0.00000 -0.00998 -0.01085 2.07871 A7 2.10298 -0.00009 0.00000 -0.00804 -0.00872 2.09426 A8 1.45069 -0.00001 0.00000 0.01316 0.01274 1.46343 A9 2.01653 0.00038 0.00000 -0.00741 -0.00813 2.00840 A10 1.73978 0.00008 0.00000 0.02931 0.02941 1.76920 A11 2.20362 0.00016 0.00000 0.04665 0.04723 2.25085 A12 1.42520 -0.00030 0.00000 -0.00063 -0.00073 1.42446 A13 2.09205 0.00002 0.00000 0.00636 0.00585 2.09790 A14 2.10631 -0.00031 0.00000 0.00164 0.00149 2.10780 A15 1.44625 0.00000 0.00000 -0.01819 -0.01785 1.42840 A16 2.02137 0.00018 0.00000 0.00509 0.00505 2.02641 A17 1.72951 0.00017 0.00000 -0.01601 -0.01596 1.71355 A18 2.18811 0.00031 0.00000 -0.01585 -0.01616 2.17195 A19 1.41936 -0.00015 0.00000 0.00072 0.00078 1.42014 A20 2.06389 -0.00010 0.00000 0.00109 0.00118 2.06507 A21 1.56830 0.00030 0.00000 -0.02238 -0.02234 1.54596 A22 2.09396 0.00016 0.00000 -0.00148 -0.00183 2.09213 A23 2.11214 -0.00003 0.00000 -0.00240 -0.00229 2.10985 A24 2.02029 -0.00008 0.00000 -0.01122 -0.01132 2.00897 A25 1.91813 -0.00001 0.00000 0.00033 0.00024 1.91837 A26 1.87381 0.00012 0.00000 0.00119 0.00110 1.87490 A27 1.98176 0.00012 0.00000 -0.00069 -0.00039 1.98138 A28 1.85207 0.00004 0.00000 0.00261 0.00277 1.85483 A29 1.92616 0.00006 0.00000 -0.00343 -0.00359 1.92257 A30 1.90663 -0.00034 0.00000 0.00036 0.00024 1.90687 A31 1.86846 0.00046 0.00000 -0.00743 -0.00775 1.86072 A32 1.98171 0.00029 0.00000 0.00012 0.00018 1.98188 A33 1.92424 -0.00019 0.00000 -0.00336 -0.00340 1.92084 A34 1.87076 0.00021 0.00000 0.00476 0.00475 1.87551 A35 1.92107 0.00014 0.00000 0.00472 0.00468 1.92575 A36 1.90767 -0.00047 0.00000 -0.00366 -0.00369 1.90398 A37 1.85325 0.00000 0.00000 -0.00286 -0.00279 1.85046 A38 1.86862 0.00058 0.00000 0.00330 0.00303 1.87165 A39 1.88138 0.00054 0.00000 0.00725 0.00699 1.88838 A40 1.87425 -0.00032 0.00000 -0.01582 -0.01587 1.85838 A41 1.74253 -0.00008 0.00000 -0.00766 -0.00768 1.73485 A42 0.86125 -0.00004 0.00000 -0.00778 -0.00774 0.85351 A43 1.56654 -0.00018 0.00000 -0.01206 -0.01204 1.55449 A44 1.37128 -0.00006 0.00000 -0.03176 -0.03120 1.34008 A45 2.29019 -0.00011 0.00000 -0.00983 -0.00992 2.28027 A46 2.31294 -0.00024 0.00000 -0.02287 -0.02278 2.29016 A47 1.29982 0.00011 0.00000 -0.03163 -0.03138 1.26844 A48 1.56837 -0.00004 0.00000 -0.00213 -0.00222 1.56615 A49 2.20553 -0.00014 0.00000 0.01904 0.01796 2.22349 A50 1.86706 0.00004 0.00000 0.00216 0.00191 1.86897 A51 2.09486 0.00024 0.00000 0.01127 0.01027 2.10513 A52 0.86484 0.00015 0.00000 0.01822 0.01832 0.88316 A53 1.57093 -0.00033 0.00000 0.00618 0.00605 1.57698 A54 1.36706 0.00015 0.00000 -0.01201 -0.01208 1.35498 A55 2.29434 -0.00007 0.00000 0.00839 0.00837 2.30271 A56 1.87989 -0.00029 0.00000 0.01343 0.01326 1.89315 A57 1.74443 -0.00016 0.00000 -0.00275 -0.00281 1.74163 A58 2.32108 -0.00019 0.00000 0.02437 0.02441 2.34549 A59 1.30093 0.00002 0.00000 -0.01403 -0.01391 1.28701 A60 1.56799 -0.00007 0.00000 -0.00619 -0.00631 1.56168 A61 2.19841 0.00008 0.00000 -0.00035 -0.00053 2.19787 A62 1.86677 -0.00002 0.00000 -0.00436 -0.00420 1.86258 A63 2.09866 0.00007 0.00000 0.00411 0.00420 2.10286 A64 1.54387 -0.00028 0.00000 -0.01096 -0.01091 1.53296 A65 1.60983 -0.00046 0.00000 0.00558 0.00551 1.61534 A66 1.56074 0.00043 0.00000 -0.00080 -0.00077 1.55997 A67 1.90488 -0.00026 0.00000 -0.00274 -0.00267 1.90221 A68 2.02636 0.00014 0.00000 -0.00015 -0.00018 2.02618 A69 2.35192 0.00012 0.00000 0.00293 0.00287 2.35479 A70 1.54263 -0.00036 0.00000 -0.02496 -0.02499 1.51765 A71 1.60706 -0.00036 0.00000 0.00176 0.00163 1.60870 A72 1.56395 0.00042 0.00000 0.01308 0.01323 1.57718 A73 1.90451 -0.00030 0.00000 -0.00281 -0.00293 1.90157 A74 2.02580 0.00028 0.00000 0.00487 0.00503 2.03083 A75 2.35285 0.00002 0.00000 -0.00201 -0.00207 2.35078 D1 -0.59927 0.00020 0.00000 -0.02789 -0.02771 -0.62698 D2 2.96429 -0.00001 0.00000 0.04273 0.04265 3.00694 D3 1.63654 0.00032 0.00000 0.03293 0.03326 1.66979 D4 2.71818 0.00001 0.00000 -0.00295 -0.00284 2.71533 D5 -0.00145 -0.00020 0.00000 0.06767 0.06752 0.06606 D6 -1.32921 0.00013 0.00000 0.05786 0.05813 -1.27108 D7 0.00590 -0.00001 0.00000 0.01993 0.02011 0.02601 D8 -0.86910 -0.00005 0.00000 0.00940 0.00975 -0.85935 D9 -2.96368 -0.00020 0.00000 0.03824 0.03839 -2.92529 D10 0.87337 0.00003 0.00000 0.00050 0.00019 0.87356 D11 -0.00163 -0.00001 0.00000 -0.01002 -0.01017 -0.01180 D12 -2.09621 -0.00017 0.00000 0.01882 0.01847 -2.07774 D13 2.97348 0.00014 0.00000 -0.00509 -0.00501 2.96847 D14 2.09848 0.00009 0.00000 -0.01562 -0.01536 2.08312 D15 0.00390 -0.00006 0.00000 0.01322 0.01327 0.01717 D16 -2.67817 0.00006 0.00000 0.00920 0.00921 -2.66896 D17 0.00305 0.00002 0.00000 0.01875 0.01891 0.02196 D18 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-2.19515 D73 -0.00272 0.00000 0.00000 -0.02657 -0.02658 -0.02930 D74 2.02629 -0.00019 0.00000 -0.02945 -0.02942 1.99687 D75 2.08400 0.00004 0.00000 -0.02731 -0.02729 2.05672 D76 -2.03261 0.00011 0.00000 -0.02799 -0.02801 -2.06062 D77 -0.00360 -0.00008 0.00000 -0.03087 -0.03086 -0.03445 D78 -1.82822 0.00013 0.00000 -0.01617 -0.01595 -1.84418 D79 0.07557 -0.00018 0.00000 -0.01973 -0.01957 0.05600 D80 2.42874 -0.00014 0.00000 -0.02112 -0.02090 2.40785 D81 0.75237 -0.00017 0.00000 0.03311 0.03317 0.78554 D82 -1.44710 -0.00050 0.00000 0.03196 0.03202 -1.41508 D83 2.77322 -0.00002 0.00000 0.03545 0.03554 2.80876 D84 1.82868 -0.00029 0.00000 -0.02333 -0.02337 1.80531 D85 -0.07547 -0.00003 0.00000 -0.02016 -0.02023 -0.09570 D86 -2.42764 -0.00016 0.00000 -0.02319 -0.02322 -2.45086 D87 -1.61820 0.00064 0.00000 -0.01851 -0.01853 -1.63673 D88 -0.01542 0.00006 0.00000 -0.01636 -0.01641 -0.03183 D89 3.11859 0.00030 0.00000 -0.01224 -0.01232 3.10627 D90 1.61775 -0.00059 0.00000 0.01939 0.01939 1.63714 D91 0.01833 -0.00009 0.00000 0.02611 0.02617 0.04449 D92 -3.11604 -0.00030 0.00000 0.02154 0.02157 -3.09447 D93 -0.47315 -0.00004 0.00000 -0.00909 -0.00911 -0.48225 D94 0.00029 0.00006 0.00000 0.00075 0.00079 0.00108 D95 0.00732 -0.00002 0.00000 0.00081 0.00084 0.00816 D96 -1.79140 0.00004 0.00000 0.00123 0.00135 -1.79004 D97 1.86216 -0.00025 0.00000 0.00135 0.00130 1.86346 D98 -0.00162 -0.00001 0.00000 -0.00993 -0.00996 -0.01158 D99 0.47182 0.00008 0.00000 -0.00009 -0.00005 0.47176 D100 0.47885 0.00001 0.00000 -0.00003 -0.00001 0.47884 D101 -1.31987 0.00007 0.00000 0.00039 0.00050 -1.31937 D102 2.33369 -0.00023 0.00000 0.00052 0.00045 2.33414 D103 -0.47974 0.00001 0.00000 -0.00907 -0.00910 -0.48883 D104 -0.00630 0.00011 0.00000 0.00076 0.00081 -0.00550 D105 0.00073 0.00003 0.00000 0.00083 0.00085 0.00158 D106 -1.79799 0.00009 0.00000 0.00125 0.00136 -1.79662 D107 1.85557 -0.00020 0.00000 0.00137 0.00131 1.85688 D108 1.31725 -0.00020 0.00000 -0.06273 -0.06308 1.25417 D109 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1.56230 -0.00047 0.00000 -0.00994 -0.00997 1.55233 D128 0.00647 -0.00001 0.00000 -0.00017 -0.00022 0.00624 D129 -3.12554 -0.00031 0.00000 -0.00534 -0.00538 -3.13091 D130 -2.04722 -0.00026 0.00000 0.05570 0.05561 -1.99161 D131 2.68013 0.00020 0.00000 0.06547 0.06536 2.74549 D132 -0.45187 -0.00010 0.00000 0.06029 0.06020 -0.39167 D133 0.27585 0.00007 0.00000 0.00902 0.00913 0.28498 D134 1.82940 -0.00044 0.00000 -0.01688 -0.01683 1.81258 D135 -1.32133 -0.00017 0.00000 -0.01106 -0.01100 -1.33233 D136 0.38879 0.00021 0.00000 0.01191 0.01185 0.40064 D137 1.94234 -0.00030 0.00000 -0.01400 -0.01411 1.92824 D138 -1.20839 -0.00003 0.00000 -0.00817 -0.00827 -1.21667 D139 0.79526 0.00036 0.00000 0.02226 0.02240 0.81766 D140 2.34881 -0.00015 0.00000 -0.00365 -0.00356 2.34525 D141 -0.80193 0.00012 0.00000 0.00218 0.00228 -0.79965 D142 -1.56787 0.00060 0.00000 -0.00029 -0.00017 -1.56805 D143 -0.01432 0.00009 0.00000 -0.02620 -0.02613 -0.04045 D144 3.11812 0.00036 0.00000 -0.02037 -0.02030 3.09783 D145 2.05060 0.00032 0.00000 0.00120 0.00125 2.05185 D146 -2.67903 -0.00019 0.00000 -0.02471 -0.02471 -2.70374 D147 0.45341 0.00008 0.00000 -0.01888 -0.01887 0.43454 Item Value Threshold Converged? Maximum Force 0.003695 0.000450 NO RMS Force 0.000571 0.000300 NO Maximum Displacement 0.083096 0.001800 NO RMS Displacement 0.016106 0.001200 NO Predicted change in Energy=-1.693998D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.295925 -0.693109 -0.679067 2 6 0 1.328701 -1.337171 0.104679 3 6 0 1.413844 1.374231 0.151541 4 6 0 2.324737 0.702350 -0.663861 5 6 0 0.954790 -0.748887 1.426233 6 1 0 -0.057909 -1.124783 1.740237 7 1 0 1.685942 -1.138848 2.187669 8 6 0 0.977380 0.771993 1.442041 9 1 0 -0.031875 1.175137 1.734289 10 1 0 1.693898 1.121445 2.237408 11 1 0 1.255442 2.459855 0.044774 12 1 0 1.189751 -2.428607 0.022620 13 8 0 -2.051785 -0.015883 0.300032 14 6 0 -0.285219 0.695282 -1.104361 15 6 0 -0.261977 -0.725804 -1.080013 16 1 0 0.098604 1.351602 -1.888385 17 1 0 0.108895 -1.376023 -1.878943 18 6 0 -1.417522 1.129661 -0.237549 19 8 0 -1.891640 2.208818 0.086915 20 6 0 -1.405242 -1.160683 -0.215486 21 8 0 -1.870176 -2.241538 0.115176 22 1 0 2.922635 1.246224 -1.410272 23 1 0 2.881783 -1.249927 -1.424622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401640 0.000000 3 C 2.396220 2.713144 0.000000 4 C 1.395839 2.396328 1.395002 0.000000 5 C 2.496806 1.494120 2.518572 2.889868 0.000000 6 H 3.402926 2.154726 3.306824 3.846440 1.124925 7 H 2.964614 2.122688 3.245832 3.453881 1.125361 8 C 2.895545 2.522011 1.489490 2.501008 1.521131 9 H 3.838396 3.289147 2.152867 3.395331 2.184096 10 H 3.487243 3.275163 2.119710 2.998493 2.168508 11 H 3.398195 3.798205 1.102301 2.175863 3.506401 12 H 2.174383 1.103301 3.811617 3.400344 2.201544 13 O 4.507755 3.634784 3.736985 4.538601 3.293193 14 C 2.961555 2.863107 2.219252 2.646878 3.166569 15 C 2.589342 2.075457 2.955546 2.983940 2.786095 16 H 3.235971 3.565801 2.427275 2.622338 4.016442 17 H 2.586344 2.328990 3.659188 3.272005 3.468866 18 C 4.160182 3.707306 2.868421 3.790625 3.453256 19 O 5.152049 4.790088 3.409829 4.539928 4.317865 20 C 3.759278 2.758278 3.808904 4.193409 2.904233 21 O 4.514959 3.324275 4.884659 5.183692 3.453594 22 H 2.165280 3.392585 2.175338 1.100187 3.987310 23 H 1.099604 2.181384 3.394900 2.168051 3.477314 6 7 8 9 10 6 H 0.000000 7 H 1.800392 0.000000 8 C 2.181400 2.170101 0.000000 9 H 2.300075 2.917358 1.125402 0.000000 10 H 2.891634 2.260854 1.126109 1.798417 0.000000 11 H 4.177213 4.210462 2.208744 2.482368 2.605999 12 H 2.491349 2.568487 3.507663 4.172428 4.214536 13 O 2.698035 4.335301 3.331783 2.748756 4.367732 14 C 3.384678 4.252879 2.843274 2.890049 3.907165 15 C 2.855632 3.826584 3.184362 3.403942 4.271189 16 H 4.395893 5.033508 3.492840 3.629316 4.429458 17 H 3.631723 4.368142 4.049343 4.425345 5.068917 18 C 3.292825 4.545251 2.946948 2.410442 3.975728 19 O 4.148365 5.330959 3.483117 2.690922 4.320079 20 C 2.375173 3.915489 3.487051 3.338235 4.563931 21 O 2.678110 4.261118 4.353219 4.204110 5.340050 22 H 4.942775 4.490341 3.484910 4.315374 3.851095 23 H 4.321317 3.806707 3.991575 4.934477 4.521608 11 12 13 14 15 11 H 0.000000 12 H 4.888953 0.000000 13 O 4.139104 4.050402 0.000000 14 C 2.609189 3.633773 2.366185 0.000000 15 C 3.703529 2.494564 2.368950 1.421485 0.000000 16 H 2.510697 4.374074 3.359071 1.092140 2.258119 17 H 4.441757 2.427370 3.356553 2.246242 1.094815 18 C 2.998976 4.418917 1.415469 1.490691 2.342601 19 O 3.157359 5.568197 2.240616 2.508091 3.553805 20 C 4.500585 2.897984 1.412213 2.342895 1.497859 21 O 5.646019 3.067036 2.240690 3.553065 2.512415 22 H 2.523805 4.308184 5.409521 3.269167 3.760282 23 H 4.308897 2.519279 5.370046 3.730457 3.205727 16 17 18 19 20 16 H 0.000000 17 H 2.727660 0.000000 18 C 2.252367 3.361930 0.000000 19 O 2.932184 4.551683 1.222557 0.000000 20 C 3.372198 2.259662 2.290483 3.417831 0.000000 21 O 4.560812 2.939788 3.419691 4.450497 1.222190 22 H 2.866155 3.874657 4.497314 5.132777 5.094236 23 H 3.837852 2.812688 5.055255 6.085493 4.455172 21 22 23 21 O 0.000000 22 H 6.120663 0.000000 23 H 5.092679 2.496527 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.273753 -0.756750 -0.656273 2 6 0 1.281237 -1.369968 0.120562 3 6 0 1.442058 1.338159 0.157060 4 6 0 2.341606 0.637404 -0.646549 5 6 0 0.911161 -0.765611 1.435928 6 1 0 -0.114705 -1.111564 1.741493 7 1 0 1.623627 -1.172569 2.206133 8 6 0 0.976314 0.754093 1.445675 9 1 0 -0.024014 1.186671 1.726302 10 1 0 1.694594 1.086808 2.246610 11 1 0 1.315263 2.427317 0.044254 12 1 0 1.112485 -2.457428 0.041648 13 8 0 -2.062536 0.046474 0.277152 14 6 0 -0.263109 0.701611 -1.112700 15 6 0 -0.280037 -0.719447 -1.082254 16 1 0 0.146611 1.343445 -1.895610 17 1 0 0.080178 -1.383326 -1.874800 18 6 0 -1.391142 1.171396 -0.258883 19 8 0 -1.837890 2.264847 0.056435 20 6 0 -1.443424 -1.118272 -0.227240 21 8 0 -1.941734 -2.184192 0.103289 22 1 0 2.961781 1.160999 -1.389276 23 1 0 2.850962 -1.333063 -1.393716 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2174137 0.8858377 0.6766403 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7673278575 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.493400424077E-01 A.U. after 15 cycles Convg = 0.6865D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000404424 0.004440236 -0.000697155 2 6 0.000231051 0.000793566 0.002732756 3 6 -0.006256358 -0.003273279 -0.002860084 4 6 -0.000194611 -0.003217450 -0.001327539 5 6 0.000278887 -0.000862070 -0.000497714 6 1 0.000679723 0.000583138 0.000511560 7 1 0.000235945 0.000114249 0.000142565 8 6 0.001196129 0.001414632 0.000077933 9 1 0.000458334 -0.000677502 -0.000264074 10 1 0.000256363 0.000094802 0.000070754 11 1 0.000600839 -0.000479548 0.000143528 12 1 -0.000251051 -0.000236676 -0.000463906 13 8 0.003084304 -0.000450613 -0.003608527 14 6 0.000365451 -0.002609379 0.009126850 15 6 -0.000790582 0.004558479 0.004377278 16 1 -0.001880234 -0.002300951 -0.000858387 17 1 -0.004444254 0.001466040 -0.002705261 18 6 0.001117696 -0.003717235 -0.002700868 19 8 0.001890248 -0.004907004 -0.000736430 20 6 -0.000323524 0.004343725 -0.002026504 21 8 0.002055062 0.004872264 -0.001141519 22 1 0.000740527 0.000619222 0.001472135 23 1 0.000545630 -0.000568646 0.001232609 ------------------------------------------------------------------- Cartesian Forces: Max 0.009126850 RMS 0.002427496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007539860 RMS 0.001165348 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03630 0.00163 0.00938 0.01377 0.01762 Eigenvalues --- 0.01855 0.02233 0.02248 0.02622 0.02653 Eigenvalues --- 0.02862 0.02965 0.02994 0.03122 0.03220 Eigenvalues --- 0.03373 0.03419 0.03767 0.03786 0.04503 Eigenvalues --- 0.04824 0.05071 0.05165 0.05753 0.06227 Eigenvalues --- 0.06429 0.06603 0.07281 0.07759 0.08013 Eigenvalues --- 0.08544 0.09436 0.09615 0.10532 0.10680 Eigenvalues --- 0.12822 0.13711 0.16363 0.17642 0.17655 Eigenvalues --- 0.22007 0.22657 0.24671 0.26031 0.26686 Eigenvalues --- 0.27099 0.28931 0.28935 0.29228 0.29542 Eigenvalues --- 0.30909 0.31051 0.31077 0.31808 0.32296 Eigenvalues --- 0.33809 0.33810 0.33986 0.41452 0.42048 Eigenvalues --- 0.45958 0.94852 0.95137 Eigenvectors required to have negative eigenvalues: R7 R12 R24 R8 R13 1 0.39765 0.35064 0.22969 0.21600 0.19277 R23 R3 R14 D116 D1 1 0.19224 0.14893 0.13549 0.12349 0.11787 RFO step: Lambda0=1.843516520D-04 Lambda=-1.92254721D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.935 Iteration 1 RMS(Cart)= 0.01574580 RMS(Int)= 0.00031748 Iteration 2 RMS(Cart)= 0.00023848 RMS(Int)= 0.00020053 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00020053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64872 0.00016 0.00000 -0.01129 -0.01130 2.63742 R2 2.63775 -0.00406 0.00000 0.00207 0.00244 2.64020 R3 4.89315 0.00035 0.00000 0.07049 0.07056 4.96371 R4 2.07795 -0.00026 0.00000 0.00011 0.00011 2.07806 R5 2.82348 -0.00151 0.00000 -0.00586 -0.00580 2.81767 R6 2.08494 0.00002 0.00000 -0.00134 -0.00146 2.08348 R7 3.92204 0.00043 0.00000 0.14804 0.14773 4.06977 R8 4.40115 0.00117 0.00000 0.14275 0.14310 4.54425 R9 2.63617 -0.00029 0.00000 -0.00187 -0.00170 2.63448 R10 2.81473 -0.00173 0.00000 0.00095 0.00081 2.81554 R11 2.08305 -0.00022 0.00000 -0.00008 -0.00005 2.08300 R12 4.19378 -0.00135 0.00000 -0.08485 -0.08506 4.10872 R13 4.58689 -0.00089 0.00000 -0.00967 -0.00948 4.57740 R14 5.00187 -0.00046 0.00000 -0.02289 -0.02306 4.97881 R15 2.07905 -0.00029 0.00000 -0.00098 -0.00098 2.07807 R16 2.12580 -0.00107 0.00000 -0.00123 -0.00121 2.12459 R17 2.12662 0.00021 0.00000 0.00159 0.00159 2.12821 R18 2.87452 -0.00187 0.00000 0.00041 0.00042 2.87494 R19 4.48843 0.00081 0.00000 0.05430 0.05434 4.54276 R20 2.12670 -0.00138 0.00000 -0.00206 -0.00205 2.12465 R21 2.12804 0.00024 0.00000 0.00028 0.00028 2.12832 R22 4.55508 -0.00002 0.00000 -0.00336 -0.00324 4.55184 R23 4.93065 -0.00082 0.00000 -0.07803 -0.07814 4.85252 R24 4.71404 0.00041 0.00000 0.11074 0.11091 4.82495 R25 2.67485 -0.00577 0.00000 -0.00808 -0.00804 2.66681 R26 2.66870 -0.00642 0.00000 -0.00214 -0.00222 2.66647 R27 2.68622 -0.00754 0.00000 -0.01442 -0.01478 2.67143 R28 2.06385 -0.00084 0.00000 0.00122 0.00122 2.06507 R29 2.81700 -0.00651 0.00000 -0.00070 -0.00058 2.81642 R30 2.06890 -0.00058 0.00000 -0.00307 -0.00354 2.06536 R31 2.83054 -0.00587 0.00000 -0.01260 -0.01269 2.81786 R32 2.31030 -0.00526 0.00000 -0.00242 -0.00242 2.30788 R33 2.30960 -0.00540 0.00000 -0.00189 -0.00189 2.30771 A1 2.05729 -0.00009 0.00000 0.00374 0.00401 2.06131 A2 2.11075 -0.00007 0.00000 0.00005 -0.00067 2.11009 A3 1.60550 -0.00046 0.00000 -0.02743 -0.02751 1.57800 A4 2.09744 0.00014 0.00000 0.00079 0.00093 2.09836 A5 1.99867 0.00031 0.00000 0.01979 0.02006 2.01873 A6 2.07871 0.00010 0.00000 0.01034 0.00944 2.08814 A7 2.09426 -0.00014 0.00000 0.00882 0.00810 2.10236 A8 1.46343 0.00015 0.00000 -0.01220 -0.01260 1.45083 A9 2.00840 0.00003 0.00000 0.01092 0.01023 2.01863 A10 1.76920 0.00007 0.00000 -0.02852 -0.02840 1.74080 A11 2.25085 -0.00023 0.00000 -0.04618 -0.04559 2.20527 A12 1.42446 0.00004 0.00000 -0.00134 -0.00143 1.42304 A13 2.09790 0.00031 0.00000 -0.00595 -0.00659 2.09131 A14 2.10780 -0.00038 0.00000 -0.00349 -0.00372 2.10408 A15 1.42840 0.00014 0.00000 0.01835 0.01866 1.44706 A16 2.02641 -0.00028 0.00000 -0.00467 -0.00481 2.02160 A17 1.71355 0.00036 0.00000 0.01910 0.01916 1.73271 A18 2.17195 0.00028 0.00000 0.02146 0.02118 2.19313 A19 1.42014 0.00044 0.00000 -0.00041 -0.00034 1.41980 A20 2.06507 -0.00034 0.00000 -0.00228 -0.00219 2.06288 A21 1.54596 -0.00024 0.00000 0.02392 0.02392 1.56988 A22 2.09213 0.00019 0.00000 0.00534 0.00498 2.09711 A23 2.10985 0.00015 0.00000 -0.00014 0.00000 2.10985 A24 2.00897 0.00044 0.00000 0.01057 0.01039 2.01935 A25 1.91837 0.00023 0.00000 0.00358 0.00352 1.92188 A26 1.87490 0.00006 0.00000 -0.00085 -0.00091 1.87399 A27 1.98138 -0.00041 0.00000 0.00036 0.00061 1.98199 A28 1.85483 0.00018 0.00000 -0.00117 -0.00108 1.85375 A29 1.92257 -0.00042 0.00000 -0.00033 -0.00045 1.92212 A30 1.90687 0.00041 0.00000 -0.00177 -0.00188 1.90499 A31 1.86072 -0.00099 0.00000 0.00752 0.00732 1.86803 A32 1.98188 -0.00034 0.00000 0.00027 0.00040 1.98228 A33 1.92084 0.00000 0.00000 0.00246 0.00242 1.92326 A34 1.87551 0.00018 0.00000 -0.00210 -0.00214 1.87337 A35 1.92575 -0.00030 0.00000 -0.00352 -0.00361 1.92213 A36 1.90398 0.00034 0.00000 0.00058 0.00054 1.90452 A37 1.85046 0.00016 0.00000 0.00250 0.00260 1.85306 A38 1.87165 -0.00091 0.00000 -0.00228 -0.00256 1.86909 A39 1.88838 -0.00148 0.00000 -0.00291 -0.00316 1.88522 A40 1.85838 0.00045 0.00000 0.01494 0.01487 1.87325 A41 1.73485 0.00031 0.00000 0.00722 0.00721 1.74206 A42 0.85351 -0.00008 0.00000 0.00779 0.00782 0.86133 A43 1.55449 0.00047 0.00000 0.01149 0.01152 1.56601 A44 1.34008 0.00002 0.00000 0.02765 0.02817 1.36825 A45 2.28027 0.00032 0.00000 0.00968 0.00958 2.28985 A46 2.29016 0.00046 0.00000 0.02226 0.02233 2.31249 A47 1.26844 0.00042 0.00000 0.02992 0.03014 1.29858 A48 1.56615 0.00031 0.00000 0.00202 0.00191 1.56806 A49 2.22349 -0.00060 0.00000 -0.01844 -0.01934 2.20415 A50 1.86897 -0.00015 0.00000 -0.00141 -0.00162 1.86735 A51 2.10513 0.00027 0.00000 -0.00649 -0.00745 2.09769 A52 0.88316 -0.00008 0.00000 -0.01774 -0.01765 0.86550 A53 1.57698 0.00023 0.00000 -0.00754 -0.00768 1.56929 A54 1.35498 0.00060 0.00000 0.01124 0.01118 1.36616 A55 2.30271 0.00022 0.00000 -0.00934 -0.00933 2.29337 A56 1.89315 0.00025 0.00000 -0.01468 -0.01484 1.87831 A57 1.74163 0.00023 0.00000 0.00155 0.00151 1.74314 A58 2.34549 0.00021 0.00000 -0.02546 -0.02544 2.32006 A59 1.28701 0.00042 0.00000 0.01230 0.01241 1.29942 A60 1.56168 0.00032 0.00000 0.00587 0.00576 1.56745 A61 2.19787 -0.00006 0.00000 0.00160 0.00143 2.19930 A62 1.86258 -0.00024 0.00000 0.00363 0.00374 1.86632 A63 2.10286 -0.00026 0.00000 -0.00273 -0.00262 2.10024 A64 1.53296 0.00041 0.00000 0.00821 0.00828 1.54124 A65 1.61534 0.00070 0.00000 -0.00717 -0.00724 1.60810 A66 1.55997 -0.00074 0.00000 0.00136 0.00139 1.56136 A67 1.90221 0.00097 0.00000 0.00053 0.00060 1.90281 A68 2.02618 -0.00108 0.00000 0.00121 0.00120 2.02738 A69 2.35479 0.00011 0.00000 -0.00174 -0.00180 2.35299 A70 1.51765 0.00033 0.00000 0.02087 0.02081 1.53845 A71 1.60870 0.00073 0.00000 -0.00169 -0.00178 1.60691 A72 1.57718 -0.00068 0.00000 -0.01269 -0.01256 1.56462 A73 1.90157 0.00091 0.00000 0.00141 0.00131 1.90288 A74 2.03083 -0.00076 0.00000 -0.00346 -0.00332 2.02751 A75 2.35078 -0.00015 0.00000 0.00204 0.00201 2.35279 D1 -0.62698 -0.00063 0.00000 0.02722 0.02734 -0.59964 D2 3.00694 -0.00061 0.00000 -0.04366 -0.04371 2.96323 D3 1.66979 -0.00079 0.00000 -0.03234 -0.03200 1.63779 D4 2.71533 -0.00057 0.00000 0.00147 0.00157 2.71690 D5 0.06606 -0.00055 0.00000 -0.06941 -0.06948 -0.00342 D6 -1.27108 -0.00072 0.00000 -0.05809 -0.05778 -1.32886 D7 0.02601 -0.00014 0.00000 -0.02215 -0.02201 0.00400 D8 -0.85935 0.00032 0.00000 -0.00982 -0.00947 -0.86882 D9 -2.92529 -0.00010 0.00000 -0.03917 -0.03909 -2.96438 D10 0.87356 -0.00034 0.00000 -0.00209 -0.00241 0.87115 D11 -0.01180 0.00012 0.00000 0.01024 0.01013 -0.00167 D12 -2.07774 -0.00031 0.00000 -0.01911 -0.01949 -2.09723 D13 2.96847 -0.00023 0.00000 0.00331 0.00339 2.97187 D14 2.08312 0.00023 0.00000 0.01563 0.01593 2.09905 D15 0.01717 -0.00019 0.00000 -0.01371 -0.01369 0.00349 D16 -2.66896 -0.00030 0.00000 -0.00896 -0.00894 -2.67789 D17 0.02196 -0.00016 0.00000 -0.01903 -0.01885 0.00311 D18 2.23547 -0.00038 0.00000 -0.01710 -0.01709 2.21838 D19 -1.95191 -0.00013 0.00000 -0.01309 -0.01308 -1.96500 D20 1.43863 -0.00032 0.00000 -0.00108 -0.00094 1.43768 D21 -2.15364 -0.00017 0.00000 -0.01115 -0.01086 -2.16450 D22 0.05987 -0.00039 0.00000 -0.00922 -0.00910 0.05077 D23 2.15567 -0.00014 0.00000 -0.00521 -0.00509 2.15058 D24 2.76914 -0.00018 0.00000 -0.02947 -0.02963 2.73951 D25 -1.50309 0.00018 0.00000 -0.02947 -0.02959 -1.53267 D26 0.60708 0.00048 0.00000 -0.03206 -0.03219 0.57489 D27 -0.84142 -0.00026 0.00000 0.03748 0.03756 -0.80386 D28 1.16954 0.00011 0.00000 0.03748 0.03760 1.20714 D29 -3.00348 0.00041 0.00000 0.03489 0.03499 -2.96849 D30 0.99831 -0.00020 0.00000 0.01116 0.01118 1.00949 D31 3.00927 0.00017 0.00000 0.01117 0.01122 3.02049 D32 -1.16374 0.00047 0.00000 0.00858 0.00861 -1.15513 D33 0.90157 -0.00031 0.00000 0.01700 0.01671 0.91827 D34 2.91253 0.00006 0.00000 0.01700 0.01675 2.92927 D35 -1.26049 0.00036 0.00000 0.01442 0.01414 -1.24635 D36 1.07179 0.00008 0.00000 0.00053 0.00061 1.07240 D37 -0.87305 0.00017 0.00000 0.00052 0.00054 -0.87251 D38 0.57263 0.00104 0.00000 0.01900 0.01885 0.59148 D39 -2.76126 0.00100 0.00000 0.03682 0.03662 -2.72464 D40 -2.91993 -0.00018 0.00000 -0.02878 -0.02885 -2.94878 D41 0.02936 -0.00021 0.00000 -0.01096 -0.01108 0.01828 D42 -1.61403 0.00056 0.00000 -0.01616 -0.01606 -1.63009 D43 1.33526 0.00052 0.00000 0.00166 0.00171 1.33697 D44 -0.54144 -0.00103 0.00000 -0.02372 -0.02368 -0.56512 D45 -2.70994 -0.00039 0.00000 -0.02120 -0.02109 -2.73104 D46 1.56584 -0.00068 0.00000 -0.02428 -0.02424 1.54160 D47 2.93537 0.00016 0.00000 0.02167 0.02161 2.95698 D48 0.76687 0.00080 0.00000 0.02419 0.02420 0.79106 D49 -1.24054 0.00051 0.00000 0.02111 0.02105 -1.21949 D50 1.13869 -0.00030 0.00000 0.01326 0.01329 1.15198 D51 -1.02982 0.00035 0.00000 0.01578 0.01588 -1.01394 D52 -3.03722 0.00005 0.00000 0.01270 0.01273 -3.02449 D53 1.23079 -0.00038 0.00000 0.01318 0.01333 1.24412 D54 -0.93772 0.00026 0.00000 0.01570 0.01592 -0.92180 D55 -2.94512 -0.00003 0.00000 0.01262 0.01277 -2.93235 D56 -1.07133 -0.00029 0.00000 -0.00165 -0.00168 -1.07301 D57 0.86718 -0.00020 0.00000 0.00393 0.00383 0.87102 D58 2.68675 0.00008 0.00000 -0.00542 -0.00555 2.68120 D59 0.02148 -0.00015 0.00000 -0.01820 -0.01838 0.00310 D60 -2.22801 0.00063 0.00000 0.01057 0.01030 -2.21771 D61 1.97479 0.00019 0.00000 -0.00638 -0.00657 1.96822 D62 -1.45695 0.00028 0.00000 0.01643 0.01660 -1.44034 D63 2.16096 0.00005 0.00000 0.00364 0.00378 2.16474 D64 -0.08852 0.00083 0.00000 0.03242 0.03245 -0.05607 D65 -2.16891 0.00039 0.00000 0.01547 0.01559 -2.15332 D66 -0.69901 0.00000 0.00000 -0.03895 -0.03907 -0.73808 D67 -2.72267 -0.00029 0.00000 -0.03911 -0.03916 -2.76183 D68 1.49691 -0.00065 0.00000 -0.03616 -0.03608 1.46083 D69 -0.03538 0.00018 0.00000 0.03005 0.03006 -0.00532 D70 2.13047 -0.00030 0.00000 0.03077 0.03074 2.16121 D71 -2.12655 -0.00007 0.00000 0.03214 0.03214 -2.09441 D72 -2.19515 0.00049 0.00000 0.02533 0.02533 -2.16982 D73 -0.02930 0.00001 0.00000 0.02605 0.02601 -0.00329 D74 1.99687 0.00024 0.00000 0.02742 0.02741 2.02428 D75 2.05672 0.00028 0.00000 0.02797 0.02798 2.08470 D76 -2.06062 -0.00020 0.00000 0.02869 0.02866 -2.03196 D77 -0.03445 0.00003 0.00000 0.03005 0.03006 -0.00439 D78 -1.84418 -0.00089 0.00000 0.01212 0.01229 -1.83189 D79 0.05600 0.00000 0.00000 0.01406 0.01416 0.07016 D80 2.40785 -0.00015 0.00000 0.01527 0.01545 2.42330 D81 0.78554 -0.00033 0.00000 -0.03519 -0.03511 0.75043 D82 -1.41508 0.00032 0.00000 -0.03478 -0.03476 -1.44984 D83 2.80876 -0.00002 0.00000 -0.03507 -0.03500 2.77376 D84 1.80531 0.00091 0.00000 0.02112 0.02105 1.82636 D85 -0.09570 -0.00006 0.00000 0.02014 0.02003 -0.07567 D86 -2.45086 -0.00015 0.00000 0.02202 0.02196 -2.42890 D87 -1.63673 -0.00096 0.00000 0.01902 0.01905 -1.61768 D88 -0.03183 -0.00010 0.00000 0.01424 0.01422 -0.01761 D89 3.10627 -0.00039 0.00000 0.01354 0.01348 3.11975 D90 1.63714 0.00086 0.00000 -0.01960 -0.01964 1.61750 D91 0.04449 0.00002 0.00000 -0.02490 -0.02485 0.01964 D92 -3.09447 0.00031 0.00000 -0.02320 -0.02320 -3.11768 D93 -0.48225 0.00008 0.00000 0.00878 0.00876 -0.47349 D94 0.00108 0.00008 0.00000 -0.00075 -0.00070 0.00038 D95 0.00816 -0.00001 0.00000 -0.00118 -0.00115 0.00701 D96 -1.79004 -0.00085 0.00000 0.00069 0.00083 -1.78922 D97 1.86346 0.00034 0.00000 -0.00348 -0.00352 1.85994 D98 -0.01158 0.00010 0.00000 0.00996 0.00993 -0.00165 D99 0.47176 0.00010 0.00000 0.00042 0.00046 0.47222 D100 0.47884 0.00002 0.00000 -0.00001 0.00001 0.47885 D101 -1.31937 -0.00083 0.00000 0.00187 0.00199 -1.31737 D102 2.33414 0.00036 0.00000 -0.00231 -0.00235 2.33178 D103 -0.48883 0.00016 0.00000 0.00917 0.00915 -0.47969 D104 -0.00550 0.00016 0.00000 -0.00036 -0.00032 -0.00582 D105 0.00158 0.00008 0.00000 -0.00079 -0.00077 0.00081 D106 -1.79662 -0.00077 0.00000 0.00108 0.00121 -1.79541 D107 1.85688 0.00042 0.00000 -0.00309 -0.00313 1.85374 D108 1.25417 0.00066 0.00000 0.05951 0.05911 1.31328 D109 1.73751 0.00066 0.00000 0.04997 0.04964 1.78715 D110 1.74459 0.00058 0.00000 0.04954 0.04919 1.79378 D111 -0.05362 -0.00027 0.00000 0.05142 0.05117 -0.00245 D112 -2.68330 0.00092 0.00000 0.04724 0.04683 -2.63648 D113 -2.32549 -0.00040 0.00000 -0.00474 -0.00470 -2.33019 D114 -1.84215 -0.00039 0.00000 -0.01427 -0.01417 -1.85632 D115 -1.83507 -0.00048 0.00000 -0.01470 -0.01462 -1.84969 D116 2.64990 -0.00133 0.00000 -0.01283 -0.01263 2.63727 D117 0.02022 -0.00014 0.00000 -0.01700 -0.01698 0.00324 D118 -0.37779 0.00029 0.00000 -0.00988 -0.00978 -0.38758 D119 -1.92388 -0.00041 0.00000 -0.01613 -0.01607 -1.93996 D120 1.22215 -0.00005 0.00000 -0.01525 -0.01515 1.20699 D121 -0.26227 0.00017 0.00000 -0.01136 -0.01133 -0.27361 D122 -1.80836 -0.00054 0.00000 -0.01760 -0.01762 -1.82598 D123 1.33767 -0.00018 0.00000 -0.01672 -0.01670 1.32096 D124 -0.77705 0.00028 0.00000 -0.01582 -0.01584 -0.79290 D125 -2.32314 -0.00043 0.00000 -0.02207 -0.02213 -2.34527 D126 0.82289 -0.00007 0.00000 -0.02118 -0.02121 0.80167 D127 1.55233 0.00087 0.00000 0.00876 0.00875 1.56108 D128 0.00624 0.00016 0.00000 0.00251 0.00246 0.00870 D129 -3.13091 0.00052 0.00000 0.00339 0.00338 -3.12754 D130 -1.99161 -0.00036 0.00000 -0.05397 -0.05411 -2.04572 D131 2.74549 -0.00106 0.00000 -0.06022 -0.06040 2.68509 D132 -0.39167 -0.00070 0.00000 -0.05934 -0.05948 -0.45115 D133 0.28498 -0.00037 0.00000 -0.00793 -0.00784 0.27715 D134 1.81258 0.00026 0.00000 0.01360 0.01360 1.82617 D135 -1.33233 -0.00012 0.00000 0.01145 0.01150 -1.32083 D136 0.40064 -0.00029 0.00000 -0.00952 -0.00957 0.39108 D137 1.92824 0.00033 0.00000 0.01201 0.01186 1.94010 D138 -1.21667 -0.00004 0.00000 0.00987 0.00977 -1.20690 D139 0.81766 -0.00029 0.00000 -0.01934 -0.01923 0.79843 D140 2.34525 0.00033 0.00000 0.00219 0.00220 2.34746 D141 -0.79965 -0.00004 0.00000 0.00004 0.00011 -0.79954 D142 -1.56805 -0.00058 0.00000 0.00474 0.00484 -1.56321 D143 -0.04045 0.00004 0.00000 0.02627 0.02627 -0.01418 D144 3.09783 -0.00033 0.00000 0.02412 0.02418 3.12200 D145 2.05185 0.00046 0.00000 -0.00055 -0.00049 2.05136 D146 -2.70374 0.00108 0.00000 0.02098 0.02094 -2.68280 D147 0.43454 0.00071 0.00000 0.01883 0.01884 0.45338 Item Value Threshold Converged? Maximum Force 0.007540 0.000450 NO RMS Force 0.001165 0.000300 NO Maximum Displacement 0.083126 0.001800 NO RMS Displacement 0.015782 0.001200 NO Predicted change in Energy=-1.028938D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.311614 -0.699950 -0.669115 2 6 0 1.372689 -1.354863 0.129248 3 6 0 1.387068 1.358368 0.133719 4 6 0 2.316427 0.697174 -0.667930 5 6 0 0.970994 -0.758280 1.435371 6 1 0 -0.040404 -1.142420 1.741186 7 1 0 1.696640 -1.130105 2.212231 8 6 0 0.975367 0.763067 1.436018 9 1 0 -0.034833 1.152780 1.738846 10 1 0 1.699871 1.129578 2.216543 11 1 0 1.231502 2.444834 0.031739 12 1 0 1.219684 -2.442561 0.034006 13 8 0 -2.069894 -0.000539 0.282497 14 6 0 -0.283478 0.704075 -1.094492 15 6 0 -0.281100 -0.709577 -1.090062 16 1 0 0.073381 1.348919 -1.901342 17 1 0 0.077273 -1.354090 -1.896720 18 6 0 -1.418513 1.140394 -0.232765 19 8 0 -1.881386 2.220649 0.099366 20 6 0 -1.418400 -1.143071 -0.228583 21 8 0 -1.882322 -2.222166 0.105526 22 1 0 2.921655 1.248136 -1.402376 23 1 0 2.915147 -1.255018 -1.401854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395663 0.000000 3 C 2.394995 2.713273 0.000000 4 C 1.397132 2.395201 1.394104 0.000000 5 C 2.495902 1.491049 2.519448 2.890054 0.000000 6 H 3.396663 2.154137 3.297813 3.839609 1.124283 7 H 2.977479 2.119971 3.257077 3.466758 1.126200 8 C 2.890945 2.520147 1.489921 2.495873 1.521354 9 H 3.838841 3.295482 2.154183 3.395375 2.180811 10 H 3.471083 3.261333 2.118572 2.981157 2.169216 11 H 3.398162 3.803570 1.102274 2.172767 3.506849 12 H 2.173335 1.102529 3.805920 3.399043 2.205102 13 O 4.537880 3.702574 3.717439 4.542018 3.339205 14 C 2.981063 2.911985 2.174241 2.634674 3.179998 15 C 2.626681 2.153632 2.925205 2.984005 2.819206 16 H 3.275047 3.622421 2.422258 2.641464 4.047178 17 H 2.631957 2.404715 3.632586 3.275885 3.500937 18 C 4.182238 3.761405 2.837799 3.786236 3.478129 19 O 5.167369 4.834685 3.380458 4.531153 4.335319 20 C 3.781988 2.821893 3.776124 4.186700 2.937007 21 O 4.528390 3.368661 4.848704 5.172067 3.471724 22 H 2.169069 3.394226 2.174097 1.099669 3.985423 23 H 1.099663 2.175642 3.394525 2.169830 3.475101 6 7 8 9 10 6 H 0.000000 7 H 1.799821 0.000000 8 C 2.180780 2.169526 0.000000 9 H 2.295208 2.904076 1.124316 0.000000 10 H 2.901119 2.259689 1.126257 1.799425 0.000000 11 H 4.172331 4.213204 2.205889 2.487413 2.592804 12 H 2.488504 2.587410 3.507333 4.172143 4.213576 13 O 2.747816 4.380248 3.344745 2.755462 4.385068 14 C 3.392594 4.268431 2.826951 2.879404 3.882998 15 C 2.874239 3.872136 3.182526 3.395842 4.270875 16 H 4.414491 5.069715 3.506391 3.647074 4.432895 17 H 3.645959 4.422217 4.049207 4.417501 5.071525 18 C 3.317666 4.564794 2.942426 2.408728 3.965292 19 O 4.170733 5.337979 3.474510 2.690352 4.300961 20 C 2.403927 3.957425 3.483444 3.325052 4.568062 21 O 2.689591 4.294156 4.341453 4.179858 5.340663 22 H 4.936652 4.496897 3.475603 4.314765 3.821438 23 H 4.315861 3.816015 3.986093 4.935978 4.500665 11 12 13 14 15 11 H 0.000000 12 H 4.887410 0.000000 13 O 4.116060 4.104454 0.000000 14 C 2.567841 3.665286 2.363020 0.000000 15 C 3.673788 2.553256 2.363565 1.413661 0.000000 16 H 2.505809 4.408504 3.344222 1.092786 2.240812 17 H 4.413959 2.493507 3.345357 2.238248 1.092944 18 C 2.965486 4.457445 1.411213 1.490386 2.334750 19 O 3.121683 5.600574 2.236682 2.505714 3.544274 20 C 4.467977 2.952476 1.411038 2.334480 1.491145 21 O 5.610904 3.110648 2.236544 3.543901 2.506246 22 H 2.519006 4.310585 5.414199 3.265529 3.766673 23 H 4.310308 2.519235 5.409380 3.763472 3.257409 16 17 18 19 20 16 H 0.000000 17 H 2.703016 0.000000 18 C 2.247973 3.350906 0.000000 19 O 2.929823 4.538663 1.221275 0.000000 20 C 3.351649 2.250388 2.283469 3.411234 0.000000 21 O 4.539267 2.933012 3.411213 4.442819 1.221187 22 H 2.893405 3.886704 4.496294 5.125448 5.092322 23 H 3.886594 2.882401 5.087767 6.110699 4.490960 21 22 23 21 O 0.000000 22 H 6.115143 0.000000 23 H 5.120867 2.503163 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.304984 -0.707306 -0.660539 2 6 0 1.360292 -1.359024 0.133624 3 6 0 1.383645 1.354145 0.137931 4 6 0 2.314423 0.689794 -0.659450 5 6 0 0.954673 -0.760983 1.437866 6 1 0 -0.059366 -1.141738 1.739136 7 1 0 1.675561 -1.135135 2.218032 8 6 0 0.964086 0.760341 1.438405 9 1 0 -0.046176 1.153431 1.736627 10 1 0 1.686264 1.124526 2.222168 11 1 0 1.232144 2.441111 0.035157 12 1 0 1.204114 -2.446219 0.037782 13 8 0 -2.078441 0.006718 0.271186 14 6 0 -0.283489 0.705270 -1.097769 15 6 0 -0.285817 -0.708381 -1.093209 16 1 0 0.079152 1.348848 -1.903051 17 1 0 0.074062 -1.354159 -1.898183 18 6 0 -1.420957 1.145435 -0.241221 19 8 0 -1.881744 2.227251 0.088722 20 6 0 -1.428433 -1.138018 -0.236846 21 8 0 -1.897436 -2.215536 0.095252 22 1 0 2.924790 1.238674 -1.391198 23 1 0 2.909981 -1.264445 -1.390494 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2196825 0.8808481 0.6743789 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4841163924 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.503495536830E-01 A.U. after 15 cycles Convg = 0.5790D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082958 0.001589078 -0.000119877 2 6 -0.000370504 0.000605147 0.000726902 3 6 -0.002002821 -0.000643143 -0.000232190 4 6 0.000455640 -0.001821046 -0.000682633 5 6 0.000390409 -0.000719447 -0.000168986 6 1 0.000137206 0.000240739 0.000115356 7 1 0.000049534 0.000020525 -0.000085002 8 6 0.000502086 0.000612203 0.000284168 9 1 0.000093267 -0.000196399 -0.000035334 10 1 0.000073062 0.000012619 0.000001865 11 1 0.000085429 -0.000079986 -0.000082311 12 1 -0.000099893 0.000134831 -0.000264385 13 8 0.001364753 -0.000147251 -0.001100635 14 6 -0.000924522 -0.001201973 0.002164783 15 6 -0.000951121 0.001802703 0.001489806 16 1 -0.000248497 -0.000701223 -0.000106261 17 1 -0.000819422 0.000401370 -0.000473133 18 6 0.000434230 -0.001329619 -0.000838026 19 8 0.000718778 -0.002002699 -0.000350015 20 6 0.000153887 0.001434139 -0.000686613 21 8 0.000761506 0.001924670 -0.000399551 22 1 0.000112414 0.000286285 0.000419347 23 1 0.000001619 -0.000221523 0.000422727 ------------------------------------------------------------------- Cartesian Forces: Max 0.002164783 RMS 0.000821848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002812321 RMS 0.000433149 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 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05058 -0.00601 0.00524 0.01253 0.01532 Eigenvalues --- 0.01766 0.01863 0.02237 0.02323 0.02618 Eigenvalues --- 0.02689 0.02902 0.02941 0.02984 0.03145 Eigenvalues --- 0.03284 0.03433 0.03761 0.03771 0.04489 Eigenvalues --- 0.04815 0.05039 0.05155 0.05698 0.06233 Eigenvalues --- 0.06465 0.06523 0.07309 0.07611 0.07750 Eigenvalues --- 0.08534 0.09430 0.09555 0.10534 0.10603 Eigenvalues --- 0.12837 0.13772 0.16378 0.17633 0.17653 Eigenvalues --- 0.22078 0.22694 0.25330 0.26081 0.27005 Eigenvalues --- 0.27050 0.28965 0.29007 0.29208 0.29474 Eigenvalues --- 0.30922 0.31050 0.31060 0.32056 0.32174 Eigenvalues --- 0.33809 0.33810 0.34871 0.42053 0.44280 Eigenvalues --- 0.53583 0.94853 0.97798 Eigenvectors required to have negative eigenvalues: R12 R7 R13 R24 R23 1 0.36601 0.31713 0.26922 0.21577 0.20558 R8 D38 D44 D46 D45 1 0.18456 -0.16356 0.15457 0.15093 0.14464 RFO step: Lambda0=2.482455984D-05 Lambda=-6.06325917D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.678 Iteration 1 RMS(Cart)= 0.01745651 RMS(Int)= 0.00070728 Iteration 2 RMS(Cart)= 0.00052469 RMS(Int)= 0.00042632 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00042632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63742 -0.00006 0.00000 -0.02063 -0.02068 2.61674 R2 2.64020 -0.00163 0.00000 0.00855 0.00872 2.64892 R3 4.96371 0.00000 0.00000 0.07878 0.07885 5.04256 R4 2.07806 -0.00017 0.00000 -0.00059 -0.00059 2.07747 R5 2.81767 -0.00070 0.00000 -0.00212 -0.00232 2.81536 R6 2.08348 -0.00010 0.00000 -0.00298 -0.00255 2.08093 R7 4.06977 0.00011 0.00000 0.13203 0.13151 4.20129 R8 4.54425 0.00020 0.00000 0.02722 0.02722 4.57147 R9 2.63448 0.00031 0.00000 -0.01924 -0.01905 2.61543 R10 2.81554 -0.00054 0.00000 -0.00804 -0.00776 2.80778 R11 2.08300 -0.00004 0.00000 -0.00244 -0.00224 2.08076 R12 4.10872 -0.00026 0.00000 0.00733 0.00735 4.11607 R13 4.57740 -0.00021 0.00000 -0.11032 -0.11051 4.46689 R14 4.97881 -0.00002 0.00000 0.04629 0.04631 5.02512 R15 2.07807 -0.00007 0.00000 -0.00050 -0.00050 2.07757 R16 2.12459 -0.00039 0.00000 -0.00634 -0.00597 2.11862 R17 2.12821 -0.00003 0.00000 -0.00368 -0.00368 2.12453 R18 2.87494 -0.00051 0.00000 -0.01713 -0.01745 2.85749 R19 4.54276 0.00021 0.00000 0.05384 0.05452 4.59729 R20 2.12465 -0.00043 0.00000 -0.00428 -0.00441 2.12023 R21 2.12832 0.00005 0.00000 -0.00233 -0.00233 2.12599 R22 4.55184 0.00013 0.00000 0.06703 0.06677 4.61861 R23 4.85252 -0.00018 0.00000 -0.00368 -0.00379 4.84873 R24 4.82495 -0.00002 0.00000 0.04120 0.04058 4.86553 R25 2.66681 -0.00219 0.00000 -0.00990 -0.01004 2.65677 R26 2.66647 -0.00238 0.00000 -0.01177 -0.01177 2.65470 R27 2.67143 -0.00281 0.00000 -0.04547 -0.04522 2.62621 R28 2.06507 -0.00028 0.00000 -0.00431 -0.00375 2.06131 R29 2.81642 -0.00239 0.00000 -0.00864 -0.00872 2.80770 R30 2.06536 -0.00019 0.00000 -0.00702 -0.00662 2.05875 R31 2.81786 -0.00227 0.00000 -0.01559 -0.01556 2.80230 R32 2.30788 -0.00214 0.00000 -0.00910 -0.00910 2.29878 R33 2.30771 -0.00210 0.00000 -0.00847 -0.00847 2.29924 A1 2.06131 -0.00003 0.00000 -0.00499 -0.00504 2.05627 A2 2.11009 -0.00005 0.00000 -0.02120 -0.02104 2.08904 A3 1.57800 -0.00013 0.00000 -0.01225 -0.01225 1.56574 A4 2.09836 0.00007 0.00000 0.02652 0.02636 2.12472 A5 2.01873 0.00002 0.00000 -0.02023 -0.01984 1.99889 A6 2.08814 0.00013 0.00000 0.00861 0.00831 2.09645 A7 2.10236 -0.00013 0.00000 0.00339 0.00228 2.10464 A8 1.45083 -0.00002 0.00000 -0.01199 -0.01170 1.43913 A9 2.01863 -0.00002 0.00000 0.01173 0.01128 2.02990 A10 1.74080 0.00011 0.00000 -0.00491 -0.00527 1.73553 A11 2.20527 0.00004 0.00000 -0.00933 -0.01012 2.19515 A12 1.42304 -0.00002 0.00000 -0.03555 -0.03514 1.38790 A13 2.09131 0.00004 0.00000 -0.00523 -0.00587 2.08544 A14 2.10408 -0.00012 0.00000 -0.00677 -0.00736 2.09671 A15 1.44706 -0.00004 0.00000 0.00411 0.00411 1.45117 A16 2.02160 -0.00002 0.00000 -0.00682 -0.00698 2.01462 A17 1.73271 0.00019 0.00000 0.03040 0.03054 1.76325 A18 2.19313 0.00015 0.00000 0.04331 0.04279 2.23592 A19 1.41980 0.00009 0.00000 -0.00108 -0.00066 1.41914 A20 2.06288 -0.00011 0.00000 -0.00765 -0.00788 2.05500 A21 1.56988 -0.00011 0.00000 0.00130 0.00146 1.57134 A22 2.09711 0.00013 0.00000 0.03012 0.03009 2.12720 A23 2.10985 -0.00004 0.00000 -0.02612 -0.02612 2.08373 A24 2.01935 0.00006 0.00000 -0.02189 -0.02226 1.99710 A25 1.92188 0.00007 0.00000 0.04864 0.04793 1.96982 A26 1.87399 0.00000 0.00000 -0.00536 -0.00597 1.86802 A27 1.98199 -0.00010 0.00000 -0.00243 -0.00207 1.97992 A28 1.85375 0.00009 0.00000 0.03009 0.02957 1.88332 A29 1.92212 -0.00021 0.00000 -0.06252 -0.06227 1.85985 A30 1.90499 0.00017 0.00000 -0.00494 -0.00476 1.90023 A31 1.86803 -0.00037 0.00000 0.00162 0.00032 1.86835 A32 1.98228 -0.00022 0.00000 -0.00469 -0.00510 1.97718 A33 1.92326 0.00000 0.00000 -0.01586 -0.01556 1.90770 A34 1.87337 0.00009 0.00000 0.02278 0.02294 1.89631 A35 1.92213 -0.00009 0.00000 0.00465 0.00448 1.92661 A36 1.90452 0.00017 0.00000 -0.01487 -0.01468 1.88984 A37 1.85306 0.00008 0.00000 0.00933 0.00930 1.86236 A38 1.86909 -0.00039 0.00000 0.00087 0.00083 1.86992 A39 1.88522 -0.00053 0.00000 -0.00755 -0.00766 1.87756 A40 1.87325 0.00016 0.00000 0.00335 0.00313 1.87638 A41 1.74206 0.00001 0.00000 -0.00613 -0.00606 1.73600 A42 0.86133 0.00004 0.00000 -0.01034 -0.01041 0.85091 A43 1.56601 0.00011 0.00000 0.01093 0.01086 1.57687 A44 1.36825 -0.00004 0.00000 -0.06616 -0.06594 1.30231 A45 2.28985 0.00009 0.00000 -0.01628 -0.01620 2.27365 A46 2.31249 0.00017 0.00000 0.00348 0.00332 2.31581 A47 1.29858 0.00009 0.00000 -0.04817 -0.04762 1.25097 A48 1.56806 0.00005 0.00000 -0.00638 -0.00622 1.56184 A49 2.20415 -0.00020 0.00000 -0.00427 -0.00563 2.19852 A50 1.86735 -0.00006 0.00000 0.00232 0.00230 1.86965 A51 2.09769 0.00014 0.00000 0.03860 0.03710 2.13479 A52 0.86550 -0.00006 0.00000 -0.01542 -0.01541 0.85009 A53 1.56929 0.00013 0.00000 0.00003 -0.00006 1.56923 A54 1.36616 0.00007 0.00000 -0.04198 -0.04160 1.32456 A55 2.29337 0.00002 0.00000 -0.03379 -0.03374 2.25963 A56 1.87831 0.00010 0.00000 -0.01249 -0.01227 1.86604 A57 1.74314 0.00003 0.00000 -0.01989 -0.02005 1.72308 A58 2.32006 0.00008 0.00000 -0.01427 -0.01435 2.30571 A59 1.29942 0.00007 0.00000 -0.04086 -0.04031 1.25911 A60 1.56745 0.00007 0.00000 -0.01614 -0.01622 1.55123 A61 2.19930 -0.00003 0.00000 0.01544 0.01398 2.21329 A62 1.86632 -0.00007 0.00000 0.00632 0.00606 1.87238 A63 2.10024 -0.00002 0.00000 0.02070 0.01851 2.11875 A64 1.54124 0.00009 0.00000 -0.02372 -0.02401 1.51722 A65 1.60810 0.00037 0.00000 -0.00009 0.00000 1.60809 A66 1.56136 -0.00035 0.00000 -0.01349 -0.01364 1.54773 A67 1.90281 0.00033 0.00000 -0.00146 -0.00187 1.90094 A68 2.02738 -0.00041 0.00000 -0.00465 -0.00488 2.02251 A69 2.35299 0.00008 0.00000 0.00630 0.00619 2.35917 A70 1.53845 0.00012 0.00000 -0.04969 -0.04897 1.48948 A71 1.60691 0.00033 0.00000 0.01961 0.01872 1.62563 A72 1.56462 -0.00033 0.00000 -0.01704 -0.01667 1.54795 A73 1.90288 0.00033 0.00000 -0.00025 -0.00031 1.90257 A74 2.02751 -0.00034 0.00000 0.00180 0.00110 2.02860 A75 2.35279 0.00001 0.00000 -0.00134 -0.00153 2.35126 D1 -0.59964 -0.00028 0.00000 0.01726 0.01746 -0.58217 D2 2.96323 -0.00021 0.00000 -0.04974 -0.04987 2.91336 D3 1.63779 -0.00021 0.00000 0.00116 0.00046 1.63825 D4 2.71690 -0.00021 0.00000 0.01242 0.01299 2.72989 D5 -0.00342 -0.00015 0.00000 -0.05457 -0.05434 -0.05776 D6 -1.32886 -0.00015 0.00000 -0.00367 -0.00401 -1.33287 D7 0.00400 -0.00005 0.00000 -0.03238 -0.03221 -0.02821 D8 -0.86882 0.00008 0.00000 -0.02151 -0.02136 -0.89017 D9 -2.96438 0.00003 0.00000 -0.00613 -0.00558 -2.96996 D10 0.87115 -0.00008 0.00000 -0.00900 -0.00910 0.86205 D11 -0.00167 0.00004 0.00000 0.00186 0.00175 0.00009 D12 -2.09723 0.00000 0.00000 0.01725 0.01753 -2.07970 D13 2.97187 -0.00013 0.00000 -0.03252 -0.03265 2.93922 D14 2.09905 0.00000 0.00000 -0.02165 -0.02180 2.07725 D15 0.00349 -0.00005 0.00000 -0.00627 -0.00602 -0.00253 D16 -2.67789 -0.00011 0.00000 0.00102 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D108 1.31328 0.00012 0.00000 -0.07215 -0.07167 1.24161 D109 1.78715 0.00013 0.00000 -0.08206 -0.08149 1.70566 D110 1.79378 0.00009 0.00000 -0.08128 -0.08073 1.71304 D111 -0.00245 -0.00007 0.00000 -0.01671 -0.01613 -0.01857 D112 -2.63648 0.00017 0.00000 -0.10696 -0.10654 -2.74302 D113 -2.33019 -0.00008 0.00000 0.01423 0.01408 -2.31611 D114 -1.85632 -0.00007 0.00000 0.00432 0.00426 -1.85206 D115 -1.84969 -0.00011 0.00000 0.00510 0.00501 -1.84468 D116 2.63727 -0.00027 0.00000 0.06967 0.06962 2.70689 D117 0.00324 -0.00002 0.00000 -0.02058 -0.02079 -0.01755 D118 -0.38758 0.00011 0.00000 0.01029 0.01041 -0.37717 D119 -1.93996 -0.00013 0.00000 0.03547 0.03586 -1.90409 D120 1.20699 -0.00002 0.00000 -0.00845 -0.00857 1.19842 D121 -0.27361 0.00013 0.00000 0.00318 0.00330 -0.27031 D122 -1.82598 -0.00010 0.00000 0.02836 0.02875 -1.79723 D123 1.32096 0.00000 0.00000 -0.01556 -0.01568 1.30528 D124 -0.79290 0.00008 0.00000 0.01046 0.01047 -0.78242 D125 -2.34527 -0.00015 0.00000 0.03564 0.03592 -2.30935 D126 0.80167 -0.00004 0.00000 -0.00828 -0.00851 0.79316 D127 1.56108 0.00027 0.00000 0.01222 0.01211 1.57319 D128 0.00870 0.00004 0.00000 0.03740 0.03756 0.04626 D129 -3.12754 0.00015 0.00000 -0.00652 -0.00687 -3.13441 D130 -2.04572 -0.00002 0.00000 0.07839 0.07981 -1.96591 D131 2.68509 -0.00026 0.00000 0.10357 0.10526 2.79035 D132 -0.45115 -0.00015 0.00000 0.05964 0.06083 -0.39032 D133 0.27715 -0.00012 0.00000 0.03066 0.03025 0.30740 D134 1.82617 0.00013 0.00000 -0.01518 -0.01516 1.81101 D135 -1.32083 0.00002 0.00000 0.03529 0.03527 -1.28556 D136 0.39108 -0.00015 0.00000 0.02363 0.02352 0.41460 D137 1.94010 0.00010 0.00000 -0.02221 -0.02189 1.91821 D138 -1.20690 -0.00001 0.00000 0.02826 0.02854 -1.17836 D139 0.79843 -0.00015 0.00000 0.02266 0.02232 0.82075 D140 2.34746 0.00010 0.00000 -0.02317 -0.02309 2.32436 D141 -0.79954 -0.00001 0.00000 0.02729 0.02734 -0.77221 D142 -1.56321 -0.00024 0.00000 0.04321 0.04298 -1.52022 D143 -0.01418 0.00000 0.00000 -0.00263 -0.00243 -0.01661 D144 3.12200 -0.00010 0.00000 0.04784 0.04800 -3.11318 D145 2.05136 -0.00001 0.00000 -0.03937 -0.04019 2.01117 D146 -2.68280 0.00023 0.00000 -0.08521 -0.08560 -2.76840 D147 0.45338 0.00013 0.00000 -0.03474 -0.03517 0.41821 Item Value Threshold Converged? Maximum Force 0.002812 0.000450 NO RMS Force 0.000433 0.000300 NO Maximum Displacement 0.127801 0.001800 NO RMS Displacement 0.017522 0.001200 NO Predicted change in Energy=-1.112843D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.314444 -0.704836 -0.663386 2 6 0 1.392589 -1.356244 0.138673 3 6 0 1.365468 1.335970 0.124763 4 6 0 2.312036 0.696894 -0.656975 5 6 0 0.980504 -0.759705 1.440173 6 1 0 -0.047510 -1.074790 1.757704 7 1 0 1.708712 -1.124828 2.214990 8 6 0 0.986281 0.752399 1.437509 9 1 0 -0.018431 1.147629 1.742773 10 1 0 1.721369 1.103836 2.213276 11 1 0 1.209701 2.421616 0.027252 12 1 0 1.204684 -2.434163 0.014643 13 8 0 -2.058586 -0.002053 0.294325 14 6 0 -0.307482 0.695924 -1.114525 15 6 0 -0.314113 -0.693769 -1.122687 16 1 0 0.120532 1.339056 -1.884609 17 1 0 0.088335 -1.343935 -1.898705 18 6 0 -1.433622 1.133673 -0.249831 19 8 0 -1.886733 2.207391 0.098877 20 6 0 -1.426057 -1.134097 -0.245920 21 8 0 -1.855463 -2.213705 0.115222 22 1 0 2.899444 1.281852 -1.379101 23 1 0 2.902882 -1.278786 -1.393385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384720 0.000000 3 C 2.384665 2.692387 0.000000 4 C 1.401747 2.386171 1.384025 0.000000 5 C 2.491459 1.489824 2.504068 2.879703 0.000000 6 H 3.402554 2.185031 3.236475 3.812742 1.121124 7 H 2.971254 2.112955 3.246905 3.454107 1.124251 8 C 2.881200 2.509668 1.485813 2.479429 1.512117 9 H 3.829300 3.291427 2.137430 3.375356 2.174249 10 H 3.449379 3.234821 2.131300 2.958518 2.149268 11 H 3.387055 3.783925 1.101089 2.158234 3.488506 12 H 2.163761 1.101182 3.775166 3.388335 2.210476 13 O 4.531502 3.710616 3.680109 4.527233 3.335128 14 C 3.006685 2.944849 2.178131 2.659178 3.210023 15 C 2.668407 2.223226 2.914955 3.007905 2.872043 16 H 3.237612 3.602283 2.363779 2.592711 4.024739 17 H 2.624886 2.419120 3.592685 3.263698 3.505054 18 C 4.195134 3.786567 2.831280 3.792954 3.502713 19 O 5.168366 4.843039 3.367025 4.525768 4.338638 20 C 3.788125 2.853423 3.745830 4.182682 2.962198 21 O 4.502338 3.359409 4.793191 5.141588 3.451424 22 H 2.191210 3.396145 2.148864 1.099404 3.974744 23 H 1.099352 2.152716 3.391956 2.189682 3.463240 6 7 8 9 10 6 H 0.000000 7 H 1.815469 0.000000 8 C 2.123646 2.156470 0.000000 9 H 2.222660 2.893107 1.121980 0.000000 10 H 2.843043 2.228700 1.125023 1.802829 0.000000 11 H 4.098768 4.196722 2.196594 2.464622 2.603277 12 H 2.540501 2.609583 3.496630 4.160730 4.197426 13 O 2.708629 4.375170 3.338755 2.753544 4.381030 14 C 3.384186 4.297190 2.861798 2.907188 3.918786 15 C 2.917688 3.926540 3.215125 3.418923 4.301537 16 H 4.372796 5.039816 3.482837 3.635087 4.405754 17 H 3.668818 4.426750 4.041194 4.413576 5.056359 18 C 3.290717 4.588075 2.974629 2.444061 4.002718 19 O 4.111832 5.339367 3.487570 2.704819 4.325149 20 C 2.432780 3.985340 3.494592 3.338051 4.578458 21 O 2.695101 4.277618 4.315290 4.161992 5.310521 22 H 4.906918 4.486361 3.445838 4.275290 3.784801 23 H 4.321549 3.803960 3.976560 4.925144 4.481167 11 12 13 14 15 11 H 0.000000 12 H 4.855797 0.000000 13 O 4.077646 4.079499 0.000000 14 C 2.565835 3.655011 2.353379 0.000000 15 C 3.653764 2.574730 2.351506 1.389733 0.000000 16 H 2.452231 4.361161 3.360786 1.090800 2.214006 17 H 4.375631 2.468954 3.349522 2.220953 1.089442 18 C 2.953426 4.445229 1.405902 1.485769 2.314027 19 O 3.104662 5.577453 2.224719 2.500182 3.518818 20 C 4.434516 2.945991 1.404807 2.314014 1.482912 21 O 5.557802 3.069726 2.228171 3.517735 2.493668 22 H 2.476312 4.315495 5.388026 3.270732 3.780976 23 H 4.310225 2.490244 5.393939 3.779375 3.280942 16 17 18 19 20 16 H 0.000000 17 H 2.683221 0.000000 18 C 2.264967 3.342706 0.000000 19 O 2.952514 4.528040 1.216461 0.000000 20 C 3.345702 2.251469 2.267786 3.390671 0.000000 21 O 4.530562 2.930998 3.393546 4.421237 1.216704 22 H 2.825095 3.881634 4.480253 5.093970 5.082408 23 H 3.851736 2.860292 5.092439 6.109066 4.480772 21 22 23 21 O 0.000000 22 H 6.087780 0.000000 23 H 5.078564 2.560680 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.314499 -0.674060 -0.670245 2 6 0 1.401443 -1.338714 0.131013 3 6 0 1.344245 1.353063 0.127256 4 6 0 2.296455 0.727522 -0.658568 5 6 0 0.985111 -0.751678 1.435479 6 1 0 -0.038738 -1.079410 1.753665 7 1 0 1.718767 -1.111534 2.207614 8 6 0 0.974003 0.760396 1.438479 9 1 0 -0.034498 1.143236 1.747024 10 1 0 1.706542 1.117123 2.214243 11 1 0 1.176190 2.437257 0.034100 12 1 0 1.225357 -2.418194 0.003275 13 8 0 -2.064342 -0.023747 0.297925 14 6 0 -0.323723 0.699000 -1.111427 15 6 0 -0.314856 -0.690640 -1.124793 16 1 0 0.095673 1.349744 -1.879858 17 1 0 0.093402 -1.333368 -1.903966 18 6 0 -1.453094 1.120912 -0.243082 19 8 0 -1.917523 2.188192 0.110465 20 6 0 -1.420206 -1.146631 -0.247696 21 8 0 -1.836871 -2.232309 0.110159 22 1 0 2.875972 1.321697 -1.379544 23 1 0 2.907968 -1.238672 -1.403445 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2251695 0.8794204 0.6781109 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0796070125 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.488158920381E-01 A.U. after 15 cycles Convg = 0.4018D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000690575 -0.005619158 0.000231919 2 6 0.003257000 -0.004868814 0.006739376 3 6 0.012799391 0.009726310 0.010938256 4 6 -0.000405763 0.003649534 -0.005033639 5 6 -0.001648667 -0.001922571 -0.001443999 6 1 -0.000079039 -0.007995062 -0.001129786 7 1 -0.000583707 -0.002354645 0.000992112 8 6 -0.001611012 0.006023709 -0.000352277 9 1 -0.001565178 0.000473537 0.001852138 10 1 0.000628260 0.002985174 -0.000904695 11 1 -0.001566999 0.001387175 -0.000775249 12 1 0.000118876 -0.000744566 0.001101373 13 8 -0.006058384 0.000240819 0.000559043 14 6 -0.002209845 0.005363013 -0.008721670 15 6 -0.001937691 -0.005827763 -0.006967172 16 1 -0.002288107 0.002363901 -0.001620027 17 1 0.000514913 -0.001705631 -0.000999481 18 6 0.004501769 0.000876475 0.003343884 19 8 -0.003522119 0.008638540 0.000775809 20 6 0.004251651 -0.001817499 0.002726819 21 8 -0.004540809 -0.008459137 0.001411744 22 1 0.001517786 -0.002849113 -0.001560198 23 1 0.001118250 0.002435772 -0.001164280 ------------------------------------------------------------------- Cartesian Forces: Max 0.012799391 RMS 0.004146226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013075902 RMS 0.001893613 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 4 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05577 0.00335 0.00867 0.01250 0.01706 Eigenvalues --- 0.01768 0.01895 0.02221 0.02333 0.02590 Eigenvalues --- 0.02680 0.02890 0.02926 0.02988 0.03136 Eigenvalues --- 0.03272 0.03438 0.03777 0.03816 0.04484 Eigenvalues --- 0.04840 0.05082 0.05151 0.05797 0.06310 Eigenvalues --- 0.06537 0.06615 0.07418 0.07729 0.07892 Eigenvalues --- 0.08674 0.09542 0.09616 0.10571 0.10734 Eigenvalues --- 0.12778 0.13851 0.16357 0.17600 0.17645 Eigenvalues --- 0.22172 0.22792 0.25616 0.26230 0.27179 Eigenvalues --- 0.27293 0.28986 0.29185 0.29371 0.29651 Eigenvalues --- 0.31042 0.31052 0.31088 0.32056 0.32510 Eigenvalues --- 0.33809 0.33810 0.34903 0.41979 0.44289 Eigenvalues --- 0.54322 0.94853 0.98264 Eigenvectors required to have negative eigenvalues: R12 R7 R23 R24 R13 1 -0.37158 -0.34432 -0.21072 -0.20494 -0.18858 R8 D116 D38 R14 D39 1 -0.15662 -0.13095 0.13014 -0.12318 0.12206 RFO step: Lambda0=1.100844421D-03 Lambda=-3.85240646D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01336061 RMS(Int)= 0.00041753 Iteration 2 RMS(Cart)= 0.00029845 RMS(Int)= 0.00024625 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00024625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61674 0.00307 0.00000 0.01862 0.01861 2.63535 R2 2.64892 0.00580 0.00000 -0.00816 -0.00808 2.64084 R3 5.04256 0.00104 0.00000 -0.05174 -0.05173 4.99083 R4 2.07747 0.00010 0.00000 0.00007 0.00007 2.07754 R5 2.81536 0.00052 0.00000 0.00024 0.00015 2.81551 R6 2.08093 0.00008 0.00000 0.00181 0.00203 2.08296 R7 4.20129 0.00143 0.00000 -0.09110 -0.09138 4.10991 R8 4.57147 0.00182 0.00000 -0.00881 -0.00880 4.56267 R9 2.61543 0.00385 0.00000 0.02074 0.02082 2.63625 R10 2.80778 0.00245 0.00000 0.00781 0.00789 2.81567 R11 2.08076 0.00022 0.00000 0.00219 0.00226 2.08301 R12 4.11607 0.00329 0.00000 -0.01904 -0.01901 4.09706 R13 4.46689 0.00281 0.00000 0.07224 0.07211 4.53901 R14 5.02512 0.00190 0.00000 -0.03419 -0.03419 4.99092 R15 2.07757 0.00032 0.00000 0.00031 0.00031 2.07788 R16 2.11862 0.00224 0.00000 0.00526 0.00544 2.12405 R17 2.12453 0.00107 0.00000 0.00338 0.00338 2.12791 R18 2.85749 0.01308 0.00000 0.02324 0.02303 2.88051 R19 4.59729 -0.00050 0.00000 -0.03383 -0.03344 4.56385 R20 2.12023 0.00244 0.00000 0.00401 0.00393 2.12416 R21 2.12599 0.00072 0.00000 0.00227 0.00227 2.12826 R22 4.61861 0.00088 0.00000 -0.03765 -0.03778 4.58082 R23 4.84873 0.00235 0.00000 -0.00734 -0.00738 4.84134 R24 4.86553 0.00135 0.00000 -0.02769 -0.02801 4.83753 R25 2.65677 0.00842 0.00000 0.00768 0.00761 2.66438 R26 2.65470 0.00810 0.00000 0.00878 0.00877 2.66347 R27 2.62621 0.01145 0.00000 0.03673 0.03692 2.66313 R28 2.06131 0.00064 0.00000 0.00280 0.00316 2.06447 R29 2.80770 0.00484 0.00000 0.00458 0.00458 2.81227 R30 2.05875 0.00095 0.00000 0.00540 0.00564 2.06439 R31 2.80230 0.00476 0.00000 0.00854 0.00854 2.81083 R32 2.29878 0.00916 0.00000 0.00720 0.00720 2.30598 R33 2.29924 0.00953 0.00000 0.00694 0.00694 2.30617 A1 2.05627 0.00127 0.00000 0.00496 0.00488 2.06115 A2 2.08904 0.00049 0.00000 0.01509 0.01525 2.10429 A3 1.56574 0.00096 0.00000 0.00768 0.00768 1.57342 A4 2.12472 -0.00167 0.00000 -0.01971 -0.01982 2.10490 A5 1.99889 0.00007 0.00000 0.01905 0.01921 2.01810 A6 2.09645 0.00002 0.00000 -0.00635 -0.00647 2.08998 A7 2.10464 0.00034 0.00000 -0.00161 -0.00218 2.10246 A8 1.43913 -0.00059 0.00000 0.00868 0.00881 1.44794 A9 2.02990 -0.00008 0.00000 -0.00632 -0.00658 2.02332 A10 1.73553 0.00008 0.00000 0.00462 0.00444 1.73997 A11 2.19515 0.00009 0.00000 0.00760 0.00714 2.20229 A12 1.38790 -0.00011 0.00000 0.02414 0.02437 1.41227 A13 2.08544 -0.00041 0.00000 0.00085 0.00071 2.08614 A14 2.09671 0.00101 0.00000 0.00552 0.00526 2.10197 A15 1.45117 -0.00059 0.00000 -0.00004 -0.00003 1.45115 A16 2.01462 0.00061 0.00000 0.00529 0.00528 2.01990 A17 1.76325 -0.00082 0.00000 -0.01741 -0.01738 1.74587 A18 2.23592 -0.00103 0.00000 -0.02462 -0.02499 2.21093 A19 1.41914 -0.00062 0.00000 0.00033 0.00060 1.41974 A20 2.05500 0.00087 0.00000 0.00538 0.00527 2.06027 A21 1.57134 0.00016 0.00000 0.00120 0.00130 1.57263 A22 2.12720 -0.00103 0.00000 -0.02115 -0.02124 2.10597 A23 2.08373 0.00031 0.00000 0.01949 0.01948 2.10321 A24 1.99710 0.00040 0.00000 0.02147 0.02134 2.01844 A25 1.96982 -0.00124 0.00000 -0.03585 -0.03626 1.93356 A26 1.86802 -0.00043 0.00000 0.00260 0.00223 1.87025 A27 1.97992 -0.00004 0.00000 0.00029 0.00053 1.98046 A28 1.88332 -0.00068 0.00000 -0.02263 -0.02306 1.86026 A29 1.85985 0.00190 0.00000 0.04841 0.04852 1.90837 A30 1.90023 0.00048 0.00000 0.00631 0.00639 1.90662 A31 1.86835 0.00081 0.00000 -0.00006 -0.00082 1.86753 A32 1.97718 -0.00006 0.00000 0.00268 0.00248 1.97966 A33 1.90770 0.00057 0.00000 0.01077 0.01091 1.91861 A34 1.89631 -0.00151 0.00000 -0.01976 -0.01968 1.87662 A35 1.92661 -0.00019 0.00000 -0.00422 -0.00428 1.92233 A36 1.88984 0.00132 0.00000 0.01517 0.01528 1.90512 A37 1.86236 -0.00015 0.00000 -0.00549 -0.00551 1.85685 A38 1.86992 0.00005 0.00000 -0.00475 -0.00479 1.86513 A39 1.87756 0.00233 0.00000 0.00671 0.00668 1.88424 A40 1.87638 0.00032 0.00000 -0.00005 -0.00013 1.87625 A41 1.73600 -0.00043 0.00000 0.00603 0.00605 1.74204 A42 0.85091 0.00068 0.00000 0.00999 0.01000 0.86091 A43 1.57687 -0.00051 0.00000 -0.00790 -0.00795 1.56892 A44 1.30231 0.00038 0.00000 0.04945 0.04956 1.35187 A45 2.27365 0.00018 0.00000 0.01466 0.01471 2.28837 A46 2.31581 0.00017 0.00000 0.00085 0.00080 2.31661 A47 1.25097 -0.00042 0.00000 0.03535 0.03564 1.28661 A48 1.56184 -0.00023 0.00000 0.00622 0.00628 1.56812 A49 2.19852 0.00066 0.00000 0.00277 0.00188 2.20041 A50 1.86965 0.00001 0.00000 -0.00286 -0.00289 1.86676 A51 2.13479 -0.00057 0.00000 -0.02472 -0.02569 2.10910 A52 0.85009 0.00050 0.00000 0.01109 0.01110 0.86119 A53 1.56923 -0.00061 0.00000 -0.00098 -0.00102 1.56821 A54 1.32456 0.00014 0.00000 0.03314 0.03334 1.35789 A55 2.25963 0.00008 0.00000 0.02484 0.02486 2.28449 A56 1.86604 -0.00002 0.00000 0.00761 0.00771 1.87375 A57 1.72308 -0.00055 0.00000 0.01482 0.01472 1.73780 A58 2.30571 -0.00013 0.00000 0.00934 0.00930 2.31501 A59 1.25911 0.00005 0.00000 0.03202 0.03233 1.29144 A60 1.55123 -0.00066 0.00000 0.01200 0.01194 1.56317 A61 2.21329 -0.00011 0.00000 -0.01005 -0.01089 2.20239 A62 1.87238 0.00101 0.00000 -0.00325 -0.00338 1.86900 A63 2.11875 -0.00077 0.00000 -0.01323 -0.01451 2.10424 A64 1.51722 0.00051 0.00000 0.01984 0.01965 1.53687 A65 1.60809 0.00020 0.00000 -0.00065 -0.00057 1.60752 A66 1.54773 0.00023 0.00000 0.01150 0.01141 1.55914 A67 1.90094 -0.00139 0.00000 0.00165 0.00145 1.90239 A68 2.02251 0.00174 0.00000 0.00411 0.00393 2.02643 A69 2.35917 -0.00032 0.00000 -0.00472 -0.00481 2.35436 A70 1.48948 0.00078 0.00000 0.03544 0.03583 1.52531 A71 1.62563 -0.00027 0.00000 -0.01318 -0.01365 1.61199 A72 1.54795 0.00025 0.00000 0.01165 0.01184 1.55980 A73 1.90257 -0.00190 0.00000 -0.00062 -0.00064 1.90192 A74 2.02860 0.00165 0.00000 -0.00008 -0.00045 2.02816 A75 2.35126 0.00028 0.00000 0.00194 0.00182 2.35308 D1 -0.58217 0.00086 0.00000 -0.01652 -0.01641 -0.59858 D2 2.91336 -0.00003 0.00000 0.03152 0.03140 2.94476 D3 1.63825 0.00060 0.00000 -0.00378 -0.00421 1.63404 D4 2.72989 0.00049 0.00000 -0.01669 -0.01638 2.71351 D5 -0.05776 -0.00040 0.00000 0.03136 0.03143 -0.02633 D6 -1.33287 0.00023 0.00000 -0.00395 -0.00419 -1.33705 D7 -0.02821 0.00034 0.00000 0.02257 0.02267 -0.00554 D8 -0.89017 -0.00028 0.00000 0.01875 0.01884 -0.87133 D9 -2.96996 -0.00052 0.00000 -0.00111 -0.00073 -2.97069 D10 0.86205 0.00075 0.00000 0.00433 0.00432 0.86637 D11 0.00009 0.00013 0.00000 0.00051 0.00050 0.00058 D12 -2.07970 -0.00011 0.00000 -0.01935 -0.01907 -2.09877 D13 2.93922 0.00095 0.00000 0.02640 0.02627 2.96549 D14 2.07725 0.00033 0.00000 0.02258 0.02245 2.09970 D15 -0.00253 0.00009 0.00000 0.00272 0.00287 0.00034 D16 -2.67673 -0.00029 0.00000 -0.00401 -0.00394 -2.68067 D17 -0.00016 -0.00025 0.00000 -0.00097 -0.00093 -0.00109 D18 2.23711 -0.00020 0.00000 -0.01784 -0.01810 2.21901 D19 -1.96452 -0.00108 0.00000 -0.00420 -0.00411 -1.96863 D20 1.42194 0.00107 0.00000 0.00827 0.00827 1.43021 D21 -2.18468 0.00111 0.00000 0.01130 0.01128 -2.17339 D22 0.05260 0.00116 0.00000 -0.00556 -0.00589 0.04671 D23 2.13416 0.00028 0.00000 0.00807 0.00810 2.14226 D24 2.67476 0.00024 0.00000 0.05011 0.04956 2.72431 D25 -1.53912 -0.00158 0.00000 0.00322 0.00298 -1.53614 D26 0.55711 -0.00129 0.00000 0.01303 0.01282 0.56993 D27 -0.80614 0.00118 0.00000 0.00498 0.00471 -0.80143 D28 1.26317 -0.00065 0.00000 -0.04190 -0.04187 1.22130 D29 -2.92379 -0.00036 0.00000 -0.03210 -0.03203 -2.95582 D30 0.95747 0.00121 0.00000 0.04029 0.03998 0.99745 D31 3.02679 -0.00061 0.00000 -0.00660 -0.00660 3.02019 D32 -1.16017 -0.00033 0.00000 0.00321 0.00324 -1.15693 D33 0.87096 0.00101 0.00000 0.03725 0.03697 0.90793 D34 2.94028 -0.00081 0.00000 -0.00963 -0.00961 2.93067 D35 -1.24668 -0.00052 0.00000 0.00017 0.00023 -1.24645 D36 1.07146 0.00043 0.00000 0.00035 0.00025 1.07170 D37 -0.86844 -0.00045 0.00000 -0.00399 -0.00413 -0.87257 D38 0.64115 -0.00195 0.00000 -0.02897 -0.02903 0.61212 D39 -2.69514 -0.00128 0.00000 -0.01067 -0.01049 -2.70563 D40 -2.95469 0.00117 0.00000 0.00128 0.00124 -2.95345 D41 -0.00780 0.00185 0.00000 0.01958 0.01978 0.01198 D42 -1.63214 -0.00021 0.00000 0.00015 0.00051 -1.63164 D43 1.31475 0.00046 0.00000 0.01845 0.01905 1.33380 D44 -0.61579 0.00215 0.00000 0.02748 0.02740 -0.58838 D45 -2.77202 0.00202 0.00000 0.02301 0.02296 -2.74906 D46 1.48514 0.00272 0.00000 0.03463 0.03457 1.51971 D47 2.95948 -0.00096 0.00000 -0.00152 -0.00156 2.95792 D48 0.80325 -0.00109 0.00000 -0.00599 -0.00600 0.79725 D49 -1.22278 -0.00038 0.00000 0.00563 0.00561 -1.21718 D50 1.14624 -0.00022 0.00000 0.00044 0.00051 1.14675 D51 -1.00999 -0.00036 0.00000 -0.00404 -0.00393 -1.01392 D52 -3.03602 0.00035 0.00000 0.00758 0.00768 -3.02835 D53 1.22766 0.00002 0.00000 0.00839 0.00823 1.23590 D54 -0.92857 -0.00011 0.00000 0.00392 0.00379 -0.92478 D55 -2.95460 0.00059 0.00000 0.01554 0.01540 -2.93920 D56 -1.07378 0.00010 0.00000 0.00064 0.00049 -1.07329 D57 0.87127 0.00003 0.00000 -0.00006 -0.00026 0.87102 D58 2.68221 -0.00009 0.00000 -0.00115 -0.00114 2.68107 D59 -0.00016 -0.00025 0.00000 -0.00098 -0.00093 -0.00109 D60 -2.22383 -0.00105 0.00000 0.00343 0.00387 -2.21996 D61 1.97238 -0.00064 0.00000 -0.00679 -0.00695 1.96543 D62 -1.41108 -0.00105 0.00000 -0.01773 -0.01785 -1.42893 D63 2.18973 -0.00122 0.00000 -0.01756 -0.01764 2.17209 D64 -0.03394 -0.00201 0.00000 -0.01316 -0.01283 -0.04677 D65 -2.12091 -0.00160 0.00000 -0.02337 -0.02365 -2.14456 D66 -0.67744 -0.00138 0.00000 -0.04701 -0.04649 -0.72393 D67 -2.73781 0.00032 0.00000 -0.01433 -0.01505 -2.75286 D68 1.50694 -0.00087 0.00000 -0.03522 -0.03552 1.47141 D69 0.02816 -0.00025 0.00000 -0.01810 -0.01805 0.01010 D70 2.17397 0.00030 0.00000 -0.00528 -0.00523 2.16874 D71 -2.07644 0.00078 0.00000 -0.00543 -0.00540 -2.08183 D72 -2.15005 -0.00004 0.00000 -0.00811 -0.00796 -2.15801 D73 -0.00423 0.00052 0.00000 0.00471 0.00487 0.00063 D74 2.02855 0.00100 0.00000 0.00456 0.00470 2.03324 D75 2.10600 -0.00048 0.00000 -0.01031 -0.01048 2.09552 D76 -2.03138 0.00007 0.00000 0.00251 0.00235 -2.02903 D77 0.00140 0.00055 0.00000 0.00236 0.00218 0.00358 D78 -1.91230 0.00312 0.00000 0.06089 0.06108 -1.85122 D79 -0.01280 0.00125 0.00000 0.06222 0.06217 0.04937 D80 2.33845 0.00154 0.00000 0.06451 0.06427 2.40271 D81 0.73719 0.00039 0.00000 0.00698 0.00684 0.74403 D82 -1.44865 0.00021 0.00000 -0.00107 -0.00104 -1.44968 D83 2.78473 -0.00118 0.00000 -0.01375 -0.01380 2.77093 D84 1.81918 -0.00107 0.00000 0.00423 0.00413 1.82332 D85 -0.08037 0.00033 0.00000 0.00213 0.00219 -0.07818 D86 -2.43929 0.00064 0.00000 0.00651 0.00661 -2.43268 D87 -1.64818 0.00041 0.00000 0.02086 0.02095 -1.62723 D88 -0.05628 0.00085 0.00000 0.02687 0.02702 -0.02926 D89 3.11593 0.00004 0.00000 -0.00132 -0.00115 3.11478 D90 1.64634 -0.00059 0.00000 -0.01996 -0.02040 1.62594 D91 0.04546 -0.00071 0.00000 -0.01816 -0.01826 0.02720 D92 -3.13180 -0.00011 0.00000 0.01080 0.01066 -3.12113 D93 -0.46399 -0.00020 0.00000 -0.00564 -0.00574 -0.46973 D94 0.00006 0.00013 0.00000 0.00156 0.00153 0.00158 D95 0.00744 -0.00008 0.00000 0.00054 0.00048 0.00792 D96 -1.72418 0.00007 0.00000 -0.04947 -0.04949 -1.77367 D97 1.83456 -0.00009 0.00000 0.01995 0.01982 1.85438 D98 0.00009 0.00013 0.00000 0.00051 0.00049 0.00058 D99 0.46414 0.00046 0.00000 0.00772 0.00775 0.47189 D100 0.47152 0.00025 0.00000 0.00670 0.00671 0.47822 D101 -1.26010 0.00041 0.00000 -0.04331 -0.04326 -1.30336 D102 2.29864 0.00024 0.00000 0.02611 0.02605 2.32469 D103 -0.47047 -0.00008 0.00000 -0.00452 -0.00455 -0.47502 D104 -0.00642 0.00025 0.00000 0.00269 0.00271 -0.00371 D105 0.00096 0.00004 0.00000 0.00167 0.00167 0.00263 D106 -1.73066 0.00019 0.00000 -0.04834 -0.04830 -1.77896 D107 1.82809 0.00003 0.00000 0.02108 0.02101 1.84910 D108 1.24161 0.00007 0.00000 0.05606 0.05629 1.29790 D109 1.70566 0.00040 0.00000 0.06327 0.06355 1.76921 D110 1.71304 0.00019 0.00000 0.06225 0.06250 1.77555 D111 -0.01857 0.00034 0.00000 0.01224 0.01253 -0.00604 D112 -2.74302 0.00018 0.00000 0.08166 0.08185 -2.66117 D113 -2.31611 0.00015 0.00000 -0.01122 -0.01129 -2.32740 D114 -1.85206 0.00048 0.00000 -0.00402 -0.00403 -1.85608 D115 -1.84468 0.00027 0.00000 -0.00504 -0.00507 -1.84975 D116 2.70689 0.00042 0.00000 -0.05505 -0.05504 2.65185 D117 -0.01755 0.00026 0.00000 0.01437 0.01427 -0.00328 D118 -0.37717 -0.00039 0.00000 -0.00691 -0.00689 -0.38406 D119 -1.90409 -0.00096 0.00000 -0.02770 -0.02751 -1.93161 D120 1.19842 0.00013 0.00000 0.00856 0.00846 1.20688 D121 -0.27031 0.00040 0.00000 0.00042 0.00052 -0.26978 D122 -1.79723 -0.00017 0.00000 -0.02037 -0.02010 -1.81733 D123 1.30528 0.00092 0.00000 0.01588 0.01587 1.32115 D124 -0.78242 -0.00030 0.00000 -0.00817 -0.00820 -0.79063 D125 -2.30935 -0.00087 0.00000 -0.02896 -0.02882 -2.33817 D126 0.79316 0.00022 0.00000 0.00730 0.00715 0.80031 D127 1.57319 -0.00021 0.00000 -0.00543 -0.00551 1.56768 D128 0.04626 -0.00078 0.00000 -0.02622 -0.02613 0.02013 D129 -3.13441 0.00031 0.00000 0.01004 0.00984 -3.12457 D130 -1.96591 0.00022 0.00000 -0.06195 -0.06116 -2.02707 D131 2.79035 -0.00035 0.00000 -0.08274 -0.08178 2.70857 D132 -0.39032 0.00074 0.00000 -0.04648 -0.04581 -0.43613 D133 0.30740 -0.00028 0.00000 -0.02211 -0.02232 0.28508 D134 1.81101 0.00040 0.00000 0.01087 0.01090 1.82191 D135 -1.28556 -0.00038 0.00000 -0.02561 -0.02559 -1.31116 D136 0.41460 -0.00035 0.00000 -0.01792 -0.01801 0.39659 D137 1.91821 0.00033 0.00000 0.01506 0.01522 1.93343 D138 -1.17836 -0.00046 0.00000 -0.02142 -0.02128 -1.19964 D139 0.82075 -0.00054 0.00000 -0.01687 -0.01706 0.80370 D140 2.32436 0.00014 0.00000 0.01611 0.01617 2.34053 D141 -0.77221 -0.00064 0.00000 -0.02037 -0.02033 -0.79254 D142 -1.52022 -0.00040 0.00000 -0.03106 -0.03120 -1.55142 D143 -0.01661 0.00028 0.00000 0.00192 0.00202 -0.01459 D144 -3.11318 -0.00050 0.00000 -0.03456 -0.03448 3.13553 D145 2.01117 -0.00071 0.00000 0.03307 0.03259 2.04376 D146 -2.76840 -0.00003 0.00000 0.06605 0.06581 -2.70259 D147 0.41821 -0.00082 0.00000 0.02957 0.02931 0.44753 Item Value Threshold Converged? Maximum Force 0.013076 0.000450 NO RMS Force 0.001894 0.000300 NO Maximum Displacement 0.102466 0.001800 NO RMS Displacement 0.013363 0.001200 NO Predicted change in Energy=-1.600465D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.313741 -0.701331 -0.665926 2 6 0 1.377728 -1.356624 0.133631 3 6 0 1.376108 1.353502 0.128287 4 6 0 2.315574 0.696140 -0.666337 5 6 0 0.973838 -0.761117 1.438258 6 1 0 -0.042356 -1.129013 1.747091 7 1 0 1.700232 -1.135048 2.213173 8 6 0 0.980264 0.763172 1.437822 9 1 0 -0.027517 1.154568 1.745551 10 1 0 1.713054 1.129859 2.210443 11 1 0 1.221664 2.440200 0.026968 12 1 0 1.214399 -2.441572 0.027905 13 8 0 -2.067378 -0.001832 0.284773 14 6 0 -0.290033 0.704286 -1.097690 15 6 0 -0.291573 -0.704982 -1.098786 16 1 0 0.084804 1.347778 -1.897008 17 1 0 0.076466 -1.349770 -1.900156 18 6 0 -1.423156 1.138901 -0.236379 19 8 0 -1.886191 2.217087 0.098555 20 6 0 -1.421463 -1.141428 -0.235471 21 8 0 -1.876999 -2.221338 0.104525 22 1 0 2.920273 1.255900 -1.394389 23 1 0 2.917501 -1.262005 -1.393782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394568 0.000000 3 C 2.394216 2.710132 0.000000 4 C 1.397473 2.394440 1.395045 0.000000 5 C 2.495296 1.489901 2.519814 2.890186 0.000000 6 H 3.399523 2.161411 3.285643 3.836099 1.124000 7 H 2.975519 2.116034 3.262621 3.467488 1.126040 8 C 2.889409 2.520401 1.489988 2.492997 1.524302 9 H 3.839410 3.298345 2.150646 3.393735 2.183343 10 H 3.462309 3.257022 2.121067 2.971028 2.172211 11 H 3.397344 3.801526 1.102283 2.172338 3.507362 12 H 2.172186 1.102256 3.799844 3.397028 2.207010 13 O 4.537327 3.705004 3.703918 4.538948 3.340065 14 C 2.990288 2.923170 2.168069 2.641083 3.189954 15 C 2.641031 2.174869 2.919628 2.991216 2.835667 16 H 3.268420 3.620626 2.401940 2.629737 4.044974 17 H 2.636133 2.414460 3.620957 3.274395 3.506678 18 C 4.187525 3.769549 2.831062 3.789328 3.487127 19 O 5.171172 4.840021 3.374796 4.533560 4.340998 20 C 3.785595 2.831610 3.766085 4.186615 2.946773 21 O 4.523971 3.367762 4.833503 5.165615 3.469634 22 H 2.174694 3.396994 2.170832 1.099568 3.985079 23 H 1.099389 2.170909 3.396096 2.173896 3.471191 6 7 8 9 10 6 H 0.000000 7 H 1.803853 0.000000 8 C 2.172961 2.173192 0.000000 9 H 2.283629 2.906223 1.124059 0.000000 10 H 2.898045 2.264946 1.126226 1.801755 0.000000 11 H 4.158828 4.217928 2.204814 2.483310 2.593457 12 H 2.501569 2.591994 3.508998 4.174312 4.215121 13 O 2.740369 4.381529 3.347069 2.762638 4.390968 14 C 3.393392 4.278565 2.836537 2.890621 3.890658 15 C 2.888066 3.888614 3.194906 3.408504 4.282075 16 H 4.407961 5.066322 3.502100 3.649408 4.423781 17 H 3.655853 4.427437 4.052588 4.424217 5.071884 18 C 3.314242 4.574572 2.953057 2.424067 3.977792 19 O 4.160983 5.345171 3.481963 2.701150 4.312389 20 C 2.415086 3.967477 3.492234 3.337533 4.578912 21 O 2.693903 4.292203 4.341535 4.184530 5.343584 22 H 4.932938 4.496625 3.468117 4.308010 3.803692 23 H 4.317815 3.808935 3.983994 4.936432 4.490228 11 12 13 14 15 11 H 0.000000 12 H 4.881777 0.000000 13 O 4.104605 4.097362 0.000000 14 C 2.561929 3.664247 2.359823 0.000000 15 C 3.667340 2.559908 2.358418 1.409269 0.000000 16 H 2.487472 4.397778 3.348657 1.092471 2.234422 17 H 4.403312 2.490852 3.344685 2.235490 1.092428 18 C 2.959358 4.454922 1.409927 1.488192 2.328976 19 O 3.116676 5.596584 2.234079 2.503456 3.537643 20 C 4.459042 2.950849 1.409447 2.330282 1.487430 21 O 5.598005 3.100180 2.234936 3.538793 2.502172 22 H 2.511591 4.313261 5.410927 3.270836 3.774705 23 H 4.312854 2.512594 5.408752 3.773890 3.270391 16 17 18 19 20 16 H 0.000000 17 H 2.697563 0.000000 18 C 2.252834 3.348209 0.000000 19 O 2.936458 4.535343 1.220273 0.000000 20 C 3.350476 2.249082 2.280330 3.406930 0.000000 21 O 4.537994 2.931620 3.407843 4.438438 1.220375 22 H 2.881137 3.890058 4.496670 5.123949 5.093225 23 H 3.884376 2.887144 5.093646 6.116094 4.492531 21 22 23 21 O 0.000000 22 H 6.111607 0.000000 23 H 5.113949 2.517907 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.309363 -0.697524 -0.663107 2 6 0 1.372370 -1.354424 0.133980 3 6 0 1.368168 1.355703 0.131047 4 6 0 2.309860 0.699948 -0.662270 5 6 0 0.965287 -0.760469 1.438321 6 1 0 -0.051174 -1.129610 1.744781 7 1 0 1.690479 -1.134398 2.214363 8 6 0 0.970256 0.763825 1.439256 9 1 0 -0.038516 1.153984 1.745305 10 1 0 1.701139 1.130523 2.213677 11 1 0 1.212889 2.442342 0.030386 12 1 0 1.210293 -2.439433 0.026959 13 8 0 -2.074327 -0.003059 0.279395 14 6 0 -0.294881 0.705990 -1.098859 15 6 0 -0.295071 -0.703277 -1.101213 16 1 0 0.080948 1.350554 -1.896846 17 1 0 0.075196 -1.346997 -1.902415 18 6 0 -1.430149 1.138754 -0.239443 19 8 0 -1.894889 2.216198 0.095519 20 6 0 -1.426276 -1.141573 -0.240563 21 8 0 -1.881462 -2.222220 0.097553 22 1 0 2.915486 1.260935 -1.388604 23 1 0 2.915122 -1.256971 -1.390246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199549 0.8798056 0.6746413 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4868401903 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.503316467058E-01 A.U. after 15 cycles Convg = 0.3964D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000845056 -0.000032978 0.000607507 2 6 0.000324031 0.000282853 0.000520265 3 6 0.002656789 -0.000055888 0.001563260 4 6 -0.001410786 0.000157572 -0.000177758 5 6 -0.000131111 0.002167329 -0.000076318 6 1 0.000480165 -0.001178971 -0.000378160 7 1 -0.000301932 0.000118239 0.000167597 8 6 -0.000195890 -0.000937981 -0.000644924 9 1 0.000011293 -0.000386976 0.000369960 10 1 -0.000123639 -0.000020169 -0.000331101 11 1 -0.000268017 -0.000046371 -0.000296570 12 1 0.000068213 0.000016427 0.000184774 13 8 -0.000923939 0.000162964 -0.000384414 14 6 0.000305793 -0.000427033 -0.000378704 15 6 0.000510109 0.000120551 -0.000759700 16 1 -0.001096136 0.000025719 -0.000564676 17 1 -0.000428192 0.000156757 -0.000369330 18 6 0.000706817 -0.000417039 0.000502884 19 8 -0.000178208 0.000269524 -0.000022613 20 6 0.000831455 0.000349044 0.000680389 21 8 -0.000484722 -0.000137471 -0.000086070 22 1 0.000241211 -0.000524587 -0.000048923 23 1 0.000251754 0.000338486 -0.000077377 ------------------------------------------------------------------- Cartesian Forces: Max 0.002656789 RMS 0.000647283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001164645 RMS 0.000164763 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 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05148 0.00515 0.00926 0.01189 0.01635 Eigenvalues --- 0.01770 0.01865 0.02228 0.02318 0.02606 Eigenvalues --- 0.02691 0.02908 0.02930 0.02968 0.03134 Eigenvalues --- 0.03285 0.03421 0.03756 0.03787 0.04519 Eigenvalues --- 0.04820 0.05055 0.05161 0.05736 0.06245 Eigenvalues --- 0.06490 0.06566 0.07363 0.07630 0.07789 Eigenvalues --- 0.08565 0.09475 0.09532 0.10538 0.10642 Eigenvalues --- 0.12802 0.13777 0.16369 0.17641 0.17647 Eigenvalues --- 0.22116 0.22991 0.25402 0.26121 0.27050 Eigenvalues --- 0.27118 0.28991 0.29214 0.29230 0.29508 Eigenvalues --- 0.30958 0.31051 0.31076 0.32052 0.32733 Eigenvalues --- 0.33810 0.33811 0.34942 0.42042 0.44300 Eigenvalues --- 0.54605 0.94853 0.98354 Eigenvectors required to have negative eigenvalues: R7 R12 R24 R23 R13 1 -0.37117 -0.36498 -0.22288 -0.20472 -0.20060 R8 R3 R14 D38 D116 1 -0.18858 -0.13569 -0.13237 0.12384 -0.12356 RFO step: Lambda0=1.019367433D-05 Lambda=-2.68750261D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00596895 RMS(Int)= 0.00008380 Iteration 2 RMS(Cart)= 0.00006277 RMS(Int)= 0.00004736 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63535 -0.00046 0.00000 -0.00318 -0.00316 2.63219 R2 2.64084 -0.00062 0.00000 -0.00369 -0.00365 2.63719 R3 4.99083 -0.00022 0.00000 -0.01393 -0.01390 4.97692 R4 2.07754 0.00002 0.00000 0.00029 0.00029 2.07783 R5 2.81551 -0.00022 0.00000 -0.00152 -0.00158 2.81393 R6 2.08296 0.00005 0.00000 -0.00013 -0.00010 2.08286 R7 4.10991 0.00005 0.00000 -0.00779 -0.00783 4.10207 R8 4.56267 0.00029 0.00000 0.01785 0.01782 4.58049 R9 2.63625 -0.00065 0.00000 -0.00373 -0.00372 2.63253 R10 2.81567 -0.00023 0.00000 -0.00091 -0.00091 2.81476 R11 2.08301 0.00002 0.00000 -0.00020 -0.00018 2.08284 R12 4.09706 0.00043 0.00000 -0.00536 -0.00539 4.09167 R13 4.53901 0.00054 0.00000 0.04253 0.04247 4.58148 R14 4.99092 -0.00017 0.00000 -0.01951 -0.01947 4.97145 R15 2.07788 -0.00010 0.00000 -0.00046 -0.00046 2.07742 R16 2.12405 -0.00006 0.00000 -0.00043 -0.00041 2.12364 R17 2.12791 -0.00012 0.00000 -0.00019 -0.00019 2.12771 R18 2.88051 -0.00116 0.00000 -0.01241 -0.01245 2.86806 R19 4.56385 -0.00008 0.00000 -0.00712 -0.00700 4.55685 R20 2.12416 0.00004 0.00000 -0.00085 -0.00086 2.12330 R21 2.12826 -0.00031 0.00000 -0.00124 -0.00124 2.12702 R22 4.58082 0.00006 0.00000 -0.02467 -0.02469 4.55613 R23 4.84134 0.00012 0.00000 -0.00990 -0.00993 4.83141 R24 4.83753 0.00002 0.00000 0.00976 0.00969 4.84722 R25 2.66438 0.00009 0.00000 -0.00191 -0.00191 2.66247 R26 2.66347 0.00017 0.00000 0.00041 0.00041 2.66388 R27 2.66313 -0.00048 0.00000 0.00064 0.00064 2.66377 R28 2.06447 -0.00015 0.00000 0.00018 0.00027 2.06475 R29 2.81227 0.00008 0.00000 0.00139 0.00139 2.81367 R30 2.06439 -0.00009 0.00000 -0.00020 -0.00016 2.06423 R31 2.81083 0.00006 0.00000 0.00168 0.00170 2.81253 R32 2.30598 0.00030 0.00000 0.00049 0.00049 2.30647 R33 2.30617 0.00028 0.00000 0.00026 0.00026 2.30644 A1 2.06115 0.00002 0.00000 0.00083 0.00080 2.06195 A2 2.10429 0.00017 0.00000 0.00661 0.00661 2.11089 A3 1.57342 0.00005 0.00000 -0.00195 -0.00197 1.57146 A4 2.10490 -0.00017 0.00000 -0.00696 -0.00693 2.09797 A5 2.01810 0.00003 0.00000 0.00620 0.00619 2.02429 A6 2.08998 0.00000 0.00000 0.00054 0.00053 2.09051 A7 2.10246 -0.00005 0.00000 0.00018 0.00017 2.10264 A8 1.44794 0.00000 0.00000 -0.00080 -0.00078 1.44716 A9 2.02332 0.00004 0.00000 -0.00202 -0.00199 2.02133 A10 1.73997 0.00005 0.00000 -0.00359 -0.00364 1.73633 A11 2.20229 0.00000 0.00000 -0.00555 -0.00563 2.19667 A12 1.41227 0.00001 0.00000 0.00975 0.00978 1.42205 A13 2.08614 0.00007 0.00000 0.00429 0.00424 2.09038 A14 2.10197 -0.00001 0.00000 0.00059 0.00052 2.10249 A15 1.45115 -0.00001 0.00000 -0.00090 -0.00088 1.45027 A16 2.01990 0.00008 0.00000 0.00208 0.00204 2.02194 A17 1.74587 -0.00010 0.00000 -0.00826 -0.00825 1.73762 A18 2.21093 -0.00021 0.00000 -0.01328 -0.01337 2.19756 A19 1.41974 -0.00014 0.00000 -0.00282 -0.00277 1.41697 A20 2.06027 0.00000 0.00000 0.00146 0.00141 2.06168 A21 1.57263 -0.00002 0.00000 0.00283 0.00284 1.57548 A22 2.10597 -0.00015 0.00000 -0.00802 -0.00802 2.09794 A23 2.10321 0.00019 0.00000 0.00818 0.00818 2.11139 A24 2.01844 0.00006 0.00000 0.00458 0.00456 2.02300 A25 1.93356 -0.00027 0.00000 -0.01424 -0.01432 1.91923 A26 1.87025 0.00013 0.00000 0.00574 0.00569 1.87594 A27 1.98046 -0.00001 0.00000 0.00184 0.00189 1.98235 A28 1.86026 -0.00012 0.00000 -0.00829 -0.00823 1.85203 A29 1.90837 0.00038 0.00000 0.01789 0.01791 1.92628 A30 1.90662 -0.00012 0.00000 -0.00395 -0.00395 1.90268 A31 1.86753 0.00015 0.00000 0.00195 0.00172 1.86925 A32 1.97966 0.00010 0.00000 0.00273 0.00266 1.98232 A33 1.91861 0.00014 0.00000 0.00847 0.00851 1.92712 A34 1.87662 -0.00013 0.00000 -0.00441 -0.00437 1.87226 A35 1.92233 -0.00010 0.00000 -0.00414 -0.00416 1.91817 A36 1.90512 -0.00002 0.00000 -0.00147 -0.00146 1.90367 A37 1.85685 -0.00001 0.00000 -0.00155 -0.00156 1.85529 A38 1.86513 0.00001 0.00000 0.00097 0.00096 1.86609 A39 1.88424 -0.00029 0.00000 -0.00244 -0.00250 1.88174 A40 1.87625 -0.00009 0.00000 -0.00021 -0.00024 1.87601 A41 1.74204 0.00002 0.00000 0.00122 0.00123 1.74327 A42 0.86091 -0.00012 0.00000 0.00218 0.00217 0.86308 A43 1.56892 0.00001 0.00000 -0.00072 -0.00073 1.56819 A44 1.35187 0.00018 0.00000 0.02481 0.02488 1.37675 A45 2.28837 -0.00011 0.00000 0.00310 0.00310 2.29146 A46 2.31661 -0.00008 0.00000 0.00089 0.00087 2.31747 A47 1.28661 0.00007 0.00000 0.02034 0.02042 1.30703 A48 1.56812 0.00004 0.00000 0.00044 0.00047 1.56859 A49 2.20041 0.00006 0.00000 -0.00151 -0.00175 2.19865 A50 1.86676 -0.00001 0.00000 0.00003 0.00000 1.86676 A51 2.10910 -0.00008 0.00000 -0.01296 -0.01316 2.09595 A52 0.86119 -0.00008 0.00000 -0.00007 -0.00007 0.86112 A53 1.56821 -0.00003 0.00000 -0.00017 -0.00015 1.56806 A54 1.35789 0.00013 0.00000 0.01223 0.01225 1.37014 A55 2.28449 -0.00009 0.00000 0.00597 0.00593 2.29042 A56 1.87375 -0.00011 0.00000 0.00062 0.00064 1.87439 A57 1.73780 -0.00002 0.00000 0.00504 0.00501 1.74281 A58 2.31501 -0.00009 0.00000 -0.00095 -0.00093 2.31408 A59 1.29144 0.00014 0.00000 0.01306 0.01312 1.30456 A60 1.56317 -0.00003 0.00000 0.00515 0.00513 1.56830 A61 2.20239 -0.00006 0.00000 -0.00330 -0.00341 2.19899 A62 1.86900 0.00008 0.00000 -0.00247 -0.00248 1.86652 A63 2.10424 -0.00005 0.00000 -0.00400 -0.00412 2.10012 A64 1.53687 0.00007 0.00000 0.00695 0.00693 1.54381 A65 1.60752 -0.00003 0.00000 0.00013 0.00012 1.60763 A66 1.55914 0.00008 0.00000 0.00313 0.00313 1.56227 A67 1.90239 0.00015 0.00000 0.00236 0.00232 1.90471 A68 2.02643 -0.00011 0.00000 -0.00041 -0.00042 2.02602 A69 2.35436 -0.00004 0.00000 -0.00192 -0.00193 2.35243 A70 1.52531 0.00012 0.00000 0.02018 0.02023 1.54554 A71 1.61199 -0.00009 0.00000 -0.00511 -0.00520 1.60678 A72 1.55980 0.00010 0.00000 0.00334 0.00340 1.56320 A73 1.90192 0.00008 0.00000 0.00309 0.00305 1.90497 A74 2.02816 -0.00014 0.00000 -0.00381 -0.00388 2.02428 A75 2.35308 0.00006 0.00000 0.00084 0.00081 2.35389 D1 -0.59858 0.00007 0.00000 0.00317 0.00320 -0.59538 D2 2.94476 0.00009 0.00000 0.00731 0.00731 2.95207 D3 1.63404 0.00007 0.00000 -0.00377 -0.00381 1.63022 D4 2.71351 -0.00003 0.00000 0.00072 0.00076 2.71427 D5 -0.02633 -0.00001 0.00000 0.00486 0.00486 -0.02147 D6 -1.33705 -0.00003 0.00000 -0.00622 -0.00626 -1.34332 D7 -0.00554 0.00012 0.00000 0.00715 0.00718 0.00164 D8 -0.87133 -0.00011 0.00000 0.00073 0.00076 -0.87057 D9 -2.97069 -0.00011 0.00000 -0.00399 -0.00391 -2.97460 D10 0.86637 0.00024 0.00000 0.00723 0.00722 0.87360 D11 0.00058 0.00001 0.00000 0.00081 0.00080 0.00138 D12 -2.09877 0.00001 0.00000 -0.00391 -0.00387 -2.10264 D13 2.96549 0.00025 0.00000 0.01099 0.01098 2.97647 D14 2.09970 0.00001 0.00000 0.00457 0.00456 2.10426 D15 0.00034 0.00002 0.00000 -0.00015 -0.00011 0.00023 D16 -2.68067 -0.00001 0.00000 0.00012 0.00013 -2.68054 D17 -0.00109 -0.00002 0.00000 -0.00151 -0.00149 -0.00258 D18 2.21901 -0.00009 0.00000 -0.00693 -0.00695 2.21206 D19 -1.96863 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0.00015 -0.87242 D38 0.61212 -0.00029 0.00000 -0.01871 -0.01875 0.59337 D39 -2.70563 -0.00009 0.00000 -0.00929 -0.00928 -2.71491 D40 -2.95345 0.00010 0.00000 0.00045 0.00044 -2.95302 D41 0.01198 0.00030 0.00000 0.00987 0.00991 0.02189 D42 -1.63164 -0.00006 0.00000 -0.00365 -0.00357 -1.63520 D43 1.33380 0.00014 0.00000 0.00577 0.00590 1.33970 D44 -0.58838 0.00022 0.00000 0.01878 0.01881 -0.56957 D45 -2.74906 0.00017 0.00000 0.01574 0.01577 -2.73328 D46 1.51971 0.00018 0.00000 0.01559 0.01562 1.53532 D47 2.95792 -0.00013 0.00000 0.00087 0.00087 2.95879 D48 0.79725 -0.00018 0.00000 -0.00216 -0.00217 0.79508 D49 -1.21718 -0.00017 0.00000 -0.00232 -0.00233 -1.21950 D50 1.14675 0.00009 0.00000 0.00796 0.00798 1.15472 D51 -1.01392 0.00004 0.00000 0.00492 0.00494 -1.00898 D52 -3.02835 0.00004 0.00000 0.00477 0.00478 -3.02357 D53 1.23590 0.00012 0.00000 0.01104 0.01100 1.24689 D54 -0.92478 0.00006 0.00000 0.00801 0.00796 -0.91682 D55 -2.93920 0.00007 0.00000 0.00785 0.00780 -2.93140 D56 -1.07329 -0.00001 0.00000 -0.00052 -0.00053 -1.07383 D57 0.87102 -0.00004 0.00000 -0.00005 -0.00011 0.87091 D58 2.68107 0.00000 0.00000 -0.00196 -0.00195 2.67912 D59 -0.00109 -0.00002 0.00000 -0.00151 -0.00149 -0.00259 D60 -2.21996 -0.00004 0.00000 0.00410 0.00412 -2.21584 D61 1.96543 -0.00006 0.00000 -0.00102 -0.00106 1.96437 D62 -1.42893 -0.00017 0.00000 -0.00806 -0.00806 -1.43700 D63 2.17209 -0.00019 0.00000 -0.00761 -0.00761 2.16449 D64 -0.04677 -0.00022 0.00000 -0.00201 -0.00199 -0.04876 D65 -2.14456 -0.00023 0.00000 -0.00712 -0.00717 -2.15174 D66 -0.72393 -0.00025 0.00000 -0.02642 -0.02638 -0.75032 D67 -2.75286 -0.00019 0.00000 -0.02112 -0.02124 -2.77410 D68 1.47141 -0.00018 0.00000 -0.02121 -0.02130 1.45012 D69 0.01010 -0.00007 0.00000 -0.00893 -0.00891 0.00119 D70 2.16874 0.00011 0.00000 0.00100 0.00101 2.16975 D71 -2.08183 0.00003 0.00000 -0.00409 -0.00408 -2.08591 D72 -2.15801 -0.00001 0.00000 -0.00533 -0.00529 -2.16329 D73 0.00063 0.00018 0.00000 0.00461 0.00463 0.00527 D74 2.03324 0.00010 0.00000 -0.00048 -0.00045 2.03279 D75 2.09552 0.00000 0.00000 -0.00322 -0.00323 2.09229 D76 -2.02903 0.00019 0.00000 0.00672 0.00669 -2.02233 D77 0.00358 0.00011 0.00000 0.00162 0.00161 0.00519 D78 -1.85122 0.00019 0.00000 0.02502 0.02510 -1.82611 D79 0.04937 0.00028 0.00000 0.02885 0.02886 0.07823 D80 2.40271 0.00034 0.00000 0.02972 0.02969 2.43241 D81 0.74403 0.00005 0.00000 -0.00400 -0.00406 0.73996 D82 -1.44968 -0.00011 0.00000 -0.01059 -0.01058 -1.46026 D83 2.77093 -0.00003 0.00000 -0.00575 -0.00577 2.76517 D84 1.82332 0.00022 0.00000 0.01245 0.01242 1.83574 D85 -0.07818 0.00006 0.00000 0.00991 0.00990 -0.06828 D86 -2.43268 0.00010 0.00000 0.01170 0.01170 -2.42098 D87 -1.62723 0.00021 0.00000 0.01564 0.01563 -1.61160 D88 -0.02926 0.00019 0.00000 0.01810 0.01810 -0.01116 D89 3.11478 0.00008 0.00000 0.00871 0.00873 3.12351 D90 1.62594 -0.00023 0.00000 -0.01454 -0.01457 1.61137 D91 0.02720 -0.00017 0.00000 -0.01594 -0.01596 0.01124 D92 -3.12113 -0.00004 0.00000 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0.00014 0.00000 0.02749 0.02748 -2.67511 D147 0.44753 -0.00002 0.00000 0.00812 0.00809 0.45562 Item Value Threshold Converged? Maximum Force 0.001165 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.037297 0.001800 NO RMS Displacement 0.005974 0.001200 NO Predicted change in Energy=-1.327551D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.313625 -0.700613 -0.665423 2 6 0 1.381632 -1.355779 0.136012 3 6 0 1.381605 1.353412 0.130461 4 6 0 2.313066 0.694922 -0.669184 5 6 0 0.975284 -0.757653 1.437721 6 1 0 -0.034113 -1.147733 1.740777 7 1 0 1.699075 -1.123536 2.218741 8 6 0 0.976067 0.760058 1.435108 9 1 0 -0.034163 1.143616 1.743009 10 1 0 1.703790 1.128806 2.210574 11 1 0 1.224898 2.439492 0.027059 12 1 0 1.225432 -2.442403 0.037513 13 8 0 -2.074664 0.002731 0.276938 14 6 0 -0.283421 0.705056 -1.092444 15 6 0 -0.285152 -0.704551 -1.092716 16 1 0 0.065067 1.346599 -1.905333 17 1 0 0.069524 -1.346784 -1.902010 18 6 0 -1.417548 1.140543 -0.231620 19 8 0 -1.878313 2.220333 0.102212 20 6 0 -1.420073 -1.137072 -0.232483 21 8 0 -1.886176 -2.214842 0.100406 22 1 0 2.921130 1.246234 -1.400504 23 1 0 2.922410 -1.255504 -1.393758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392894 0.000000 3 C 2.391885 2.709196 0.000000 4 C 1.395540 2.391921 1.393076 0.000000 5 C 2.493517 1.489066 2.516072 2.887678 0.000000 6 H 3.391400 2.150090 3.294404 3.835693 1.123783 7 H 2.979084 2.119544 3.255299 3.467547 1.125938 8 C 2.887014 2.515730 1.489507 2.493963 1.517713 9 H 3.835862 3.291487 2.156090 3.395510 2.174168 10 H 3.462663 3.252807 2.116865 2.975312 2.164891 11 H 3.394867 3.800069 1.102189 2.170804 3.503429 12 H 2.170741 1.102203 3.800162 3.394875 2.204889 13 O 4.543106 3.716368 3.713702 4.541635 3.350788 14 C 2.983772 2.920367 2.165219 2.630779 3.182073 15 C 2.633674 2.170723 2.917096 2.981383 2.827477 16 H 3.283971 3.633632 2.424413 2.646932 4.053687 17 H 2.642475 2.423890 3.625404 3.274432 3.510168 18 C 4.183263 3.768579 2.830490 3.782529 3.480731 19 O 5.166578 4.839107 3.373339 4.526543 4.335320 20 C 3.783970 2.834285 3.766116 4.181296 2.944702 21 O 4.529648 3.379027 4.838567 5.166492 3.478472 22 H 2.167860 3.391373 2.173817 1.099325 3.982135 23 H 1.099543 2.173534 3.391720 2.168057 3.472237 6 7 8 9 10 6 H 0.000000 7 H 1.798048 0.000000 8 C 2.180267 2.164428 0.000000 9 H 2.291350 2.893167 1.123603 0.000000 10 H 2.902352 2.252362 1.125568 1.799810 0.000000 11 H 4.170147 4.209927 2.205679 2.491790 2.591326 12 H 2.482686 2.592586 3.503028 4.165912 4.207678 13 O 2.762289 4.390920 3.349904 2.759461 4.391321 14 C 3.394426 4.270595 2.824509 2.879976 3.877950 15 C 2.878908 3.883098 3.182082 3.394120 4.269521 16 H 4.418784 5.077355 3.511765 3.655332 4.435486 17 H 3.649694 4.436876 4.049316 4.415768 5.070771 18 C 3.322717 4.565486 2.941452 2.411001 3.963231 19 O 4.174906 5.334685 3.472247 2.693033 4.297451 20 C 2.411380 3.967085 3.481587 3.320370 4.567412 21 O 2.694379 4.304918 4.338651 4.172210 5.340473 22 H 4.932767 4.495349 3.472799 4.315781 3.812557 23 H 4.310215 3.816295 3.981610 4.933195 4.490120 11 12 13 14 15 11 H 0.000000 12 H 4.881906 0.000000 13 O 4.109422 4.114199 0.000000 14 C 2.556674 3.668778 2.361571 0.000000 15 C 3.663216 2.565036 2.361895 1.409608 0.000000 16 H 2.504748 4.413347 3.338673 1.092616 2.233879 17 H 4.403644 2.509633 3.341638 2.233834 1.092345 18 C 2.955791 4.460412 1.408917 1.488930 2.329845 19 O 3.111848 5.601653 2.233123 2.503387 3.538496 20 C 4.455900 2.962344 1.409663 2.329151 1.488327 21 O 5.598838 3.120552 2.232560 3.538011 2.503557 22 H 2.517738 4.306893 5.414616 3.264494 3.765706 23 H 4.307350 2.517340 5.417114 3.769872 3.268430 16 17 18 19 20 16 H 0.000000 17 H 2.693389 0.000000 18 C 2.245423 3.344904 0.000000 19 O 2.927520 4.531588 1.220530 0.000000 20 C 3.342557 2.247264 2.277617 3.405021 0.000000 21 O 4.529261 2.930522 3.404183 4.435182 1.220515 22 H 2.902072 3.886760 4.494617 5.122663 5.088267 23 H 3.898340 2.899243 5.091841 6.112799 4.496636 21 22 23 21 O 0.000000 22 H 6.110808 0.000000 23 H 5.125949 2.501747 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.309038 -0.698037 -0.661710 2 6 0 1.376000 -1.354544 0.137410 3 6 0 1.372565 1.354646 0.132408 4 6 0 2.306726 0.697497 -0.665189 5 6 0 0.965852 -0.757199 1.438285 6 1 0 -0.043758 -1.148615 1.738900 7 1 0 1.688276 -1.122329 2.220923 8 6 0 0.964725 0.760512 1.435982 9 1 0 -0.046706 1.142731 1.741596 10 1 0 1.690166 1.130019 2.213223 11 1 0 1.214729 2.440549 0.028860 12 1 0 1.221403 -2.441344 0.038325 13 8 0 -2.082328 -0.000427 0.270523 14 6 0 -0.288775 0.704440 -1.094522 15 6 0 -0.288726 -0.705167 -1.095083 16 1 0 0.060804 1.346590 -1.906463 17 1 0 0.068654 -1.346786 -1.903676 18 6 0 -1.425462 1.138319 -0.236265 19 8 0 -1.888370 2.217457 0.096706 20 6 0 -1.425108 -1.139298 -0.237596 21 8 0 -1.890628 -2.217724 0.093983 22 1 0 2.915802 1.249726 -1.394972 23 1 0 2.920225 -1.252010 -1.388731 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2228040 0.8798719 0.6747916 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6244226924 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.503701255159E-01 A.U. after 14 cycles Convg = 0.2630D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001386217 -0.000509158 -0.001076551 2 6 -0.000972747 -0.001276888 0.000151912 3 6 -0.001778374 0.001299514 0.000139887 4 6 0.001500359 0.000365609 -0.000697848 5 6 0.000139087 -0.002974342 0.000511756 6 1 -0.000460441 0.000314326 0.000319177 7 1 0.000364827 -0.000474548 0.000051166 8 6 -0.000039394 0.002165833 0.000450187 9 1 -0.000230617 0.000579017 -0.000048834 10 1 0.000291532 0.000481473 0.000419715 11 1 -0.000000728 0.000150776 0.000062711 12 1 -0.000118954 -0.000084288 -0.000116387 13 8 0.000670149 -0.000129149 0.000059223 14 6 -0.000497733 0.001095013 -0.000065211 15 6 -0.000115903 -0.000906751 0.000395095 16 1 0.000401067 0.000016500 -0.000029298 17 1 0.000097613 -0.000135662 -0.000116130 18 6 -0.000237091 0.000658075 -0.000363961 19 8 0.000098565 0.000216878 0.000117966 20 6 -0.000601507 -0.000661307 -0.000344700 21 8 0.000250328 -0.000291850 0.000126479 22 1 -0.000037957 0.000462510 0.000001597 23 1 -0.000108298 -0.000361582 0.000052050 ------------------------------------------------------------------- Cartesian Forces: Max 0.002974342 RMS 0.000708891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003326804 RMS 0.000326332 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 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05225 -0.00123 0.00987 0.01258 0.01703 Eigenvalues --- 0.01763 0.01938 0.02178 0.02304 0.02549 Eigenvalues --- 0.02668 0.02838 0.02937 0.02974 0.03075 Eigenvalues --- 0.03266 0.03437 0.03720 0.03779 0.04524 Eigenvalues --- 0.04798 0.05052 0.05157 0.05717 0.06231 Eigenvalues --- 0.06454 0.06562 0.07310 0.07368 0.07611 Eigenvalues --- 0.08525 0.09375 0.09510 0.10547 0.10659 Eigenvalues --- 0.12845 0.13717 0.16385 0.17646 0.17659 Eigenvalues --- 0.22088 0.23241 0.25295 0.26081 0.27021 Eigenvalues --- 0.27079 0.28991 0.29192 0.29213 0.29460 Eigenvalues --- 0.30929 0.31052 0.31085 0.32083 0.33532 Eigenvalues --- 0.33810 0.33832 0.35101 0.42048 0.44388 Eigenvalues --- 0.54833 0.94853 0.98425 Eigenvectors required to have negative eigenvalues: R7 R12 R24 R23 R13 1 0.37127 0.36055 0.21788 0.19644 0.18802 R8 R3 D116 R14 D38 1 0.18251 0.13448 0.13199 0.12964 -0.12044 RFO step: Lambda0=1.786864840D-06 Lambda=-1.27802833D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.582 Iteration 1 RMS(Cart)= 0.01726212 RMS(Int)= 0.00038267 Iteration 2 RMS(Cart)= 0.00029319 RMS(Int)= 0.00023467 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00023467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63219 0.00133 0.00000 0.00389 0.00414 2.63632 R2 2.63719 0.00168 0.00000 0.01256 0.01305 2.65024 R3 4.97692 0.00037 0.00000 0.05226 0.05218 5.02911 R4 2.07783 0.00009 0.00000 0.00143 0.00143 2.07926 R5 2.81393 0.00066 0.00000 0.00089 0.00066 2.81459 R6 2.08286 -0.00008 0.00000 -0.00136 -0.00140 2.08146 R7 4.10207 0.00000 0.00000 0.12868 0.12859 4.23066 R8 4.58049 -0.00004 0.00000 0.11079 0.11101 4.69150 R9 2.63253 0.00147 0.00000 0.01822 0.01825 2.65079 R10 2.81476 0.00058 0.00000 0.00967 0.00959 2.82435 R11 2.08284 -0.00003 0.00000 0.00169 0.00166 2.08449 R12 4.09167 -0.00010 0.00000 -0.11381 -0.11439 3.97728 R13 4.58148 -0.00008 0.00000 -0.02406 -0.02384 4.55763 R14 4.97145 0.00038 0.00000 -0.04917 -0.04924 4.92221 R15 2.07742 0.00021 0.00000 0.00076 0.00076 2.07818 R16 2.12364 0.00025 0.00000 0.00292 0.00301 2.12665 R17 2.12771 0.00042 0.00000 0.00533 0.00533 2.13304 R18 2.86806 0.00333 0.00000 0.03058 0.03055 2.89861 R19 4.55685 0.00017 0.00000 0.05375 0.05410 4.61095 R20 2.12330 0.00021 0.00000 0.00140 0.00141 2.12471 R21 2.12702 0.00064 0.00000 0.00467 0.00467 2.13169 R22 4.55613 0.00008 0.00000 0.00394 0.00412 4.56025 R23 4.83141 0.00009 0.00000 -0.11907 -0.11928 4.71213 R24 4.84722 0.00008 0.00000 0.09495 0.09504 4.94226 R25 2.66247 0.00049 0.00000 -0.00114 -0.00112 2.66134 R26 2.66388 0.00036 0.00000 0.00646 0.00649 2.67036 R27 2.66377 0.00172 0.00000 0.00742 0.00692 2.67070 R28 2.06475 0.00018 0.00000 0.00511 0.00515 2.06990 R29 2.81367 -0.00002 0.00000 0.00457 0.00460 2.81827 R30 2.06423 0.00020 0.00000 -0.00119 -0.00151 2.06273 R31 2.81253 0.00019 0.00000 -0.00723 -0.00718 2.80535 R32 2.30647 0.00019 0.00000 0.00037 0.00037 2.30684 R33 2.30644 0.00020 0.00000 0.00102 0.00102 2.30746 A1 2.06195 0.00005 0.00000 0.00486 0.00522 2.06717 A2 2.11089 -0.00019 0.00000 -0.00465 -0.00535 2.10554 A3 1.57146 -0.00002 0.00000 -0.02983 -0.02981 1.54165 A4 2.09797 0.00012 0.00000 0.00279 0.00295 2.10091 A5 2.02429 -0.00001 0.00000 0.01877 0.01901 2.04331 A6 2.09051 0.00000 0.00000 0.00573 0.00489 2.09541 A7 2.10264 0.00001 0.00000 0.00767 0.00705 2.10969 A8 1.44716 -0.00013 0.00000 -0.02075 -0.02088 1.42628 A9 2.02133 0.00001 0.00000 0.00980 0.00925 2.03059 A10 1.73633 0.00004 0.00000 -0.01977 -0.01976 1.71657 A11 2.19667 0.00008 0.00000 -0.03159 -0.03137 2.16530 A12 1.42205 -0.00001 0.00000 -0.00285 -0.00289 1.41917 A13 2.09038 -0.00003 0.00000 -0.01043 -0.01102 2.07936 A14 2.10249 -0.00002 0.00000 -0.00401 -0.00413 2.09836 A15 1.45027 -0.00015 0.00000 0.01391 0.01424 1.46451 A16 2.02194 0.00003 0.00000 0.00036 0.00033 2.02228 A17 1.73762 0.00010 0.00000 0.02837 0.02845 1.76606 A18 2.19756 0.00015 0.00000 0.03236 0.03196 2.22951 A19 1.41697 0.00004 0.00000 -0.01209 -0.01202 1.40495 A20 2.06168 0.00008 0.00000 -0.00101 -0.00101 2.06067 A21 1.57548 0.00003 0.00000 0.02879 0.02865 1.60413 A22 2.09794 0.00009 0.00000 0.00592 0.00560 2.10355 A23 2.11139 -0.00019 0.00000 -0.00253 -0.00234 2.10905 A24 2.02300 -0.00003 0.00000 0.00549 0.00534 2.02835 A25 1.91923 0.00011 0.00000 -0.00851 -0.00881 1.91042 A26 1.87594 -0.00014 0.00000 -0.00003 -0.00007 1.87587 A27 1.98235 -0.00009 0.00000 -0.00004 0.00023 1.98258 A28 1.85203 0.00006 0.00000 -0.00669 -0.00654 1.84549 A29 1.92628 -0.00021 0.00000 0.00986 0.00988 1.93616 A30 1.90268 0.00029 0.00000 0.00479 0.00463 1.90731 A31 1.86925 -0.00019 0.00000 0.00195 0.00145 1.87070 A32 1.98232 -0.00012 0.00000 -0.00110 -0.00090 1.98141 A33 1.92712 -0.00011 0.00000 0.00729 0.00738 1.93450 A34 1.87226 -0.00002 0.00000 -0.00994 -0.01005 1.86221 A35 1.91817 0.00005 0.00000 -0.00770 -0.00805 1.91012 A36 1.90367 0.00023 0.00000 0.00824 0.00823 1.91190 A37 1.85529 -0.00002 0.00000 0.00361 0.00384 1.85913 A38 1.86609 -0.00016 0.00000 -0.01565 -0.01619 1.84990 A39 1.88174 0.00067 0.00000 0.00689 0.00663 1.88838 A40 1.87601 0.00018 0.00000 0.01798 0.01780 1.89381 A41 1.74327 -0.00018 0.00000 0.00078 0.00062 1.74389 A42 0.86308 0.00024 0.00000 0.01833 0.01857 0.88165 A43 1.56819 -0.00003 0.00000 0.00954 0.00938 1.57757 A44 1.37675 -0.00010 0.00000 0.03188 0.03251 1.40926 A45 2.29146 0.00012 0.00000 0.01088 0.01080 2.30227 A46 2.31747 0.00016 0.00000 0.03065 0.03082 2.34829 A47 1.30703 -0.00005 0.00000 0.03041 0.03055 1.33758 A48 1.56859 -0.00013 0.00000 -0.00487 -0.00517 1.56342 A49 2.19865 -0.00002 0.00000 -0.02140 -0.02248 2.17617 A50 1.86676 0.00003 0.00000 -0.00067 -0.00070 1.86606 A51 2.09595 0.00000 0.00000 -0.01091 -0.01206 2.08389 A52 0.86112 0.00021 0.00000 -0.01101 -0.01099 0.85013 A53 1.56806 0.00002 0.00000 -0.00856 -0.00855 1.55951 A54 1.37014 -0.00009 0.00000 -0.00060 -0.00067 1.36947 A55 2.29042 0.00013 0.00000 -0.01027 -0.01042 2.28001 A56 1.87439 0.00023 0.00000 -0.01293 -0.01297 1.86142 A57 1.74281 -0.00013 0.00000 -0.00542 -0.00548 1.73733 A58 2.31408 0.00020 0.00000 -0.02169 -0.02160 2.29247 A59 1.30456 -0.00009 0.00000 0.00381 0.00387 1.30844 A60 1.56830 -0.00007 0.00000 -0.00120 -0.00138 1.56692 A61 2.19899 0.00003 0.00000 0.00313 0.00281 2.20180 A62 1.86652 -0.00004 0.00000 0.00382 0.00379 1.87031 A63 2.10012 0.00000 0.00000 0.00330 0.00346 2.10358 A64 1.54381 -0.00003 0.00000 0.00134 0.00131 1.54512 A65 1.60763 0.00027 0.00000 -0.00020 -0.00032 1.60731 A66 1.56227 -0.00023 0.00000 -0.00346 -0.00334 1.55892 A67 1.90471 -0.00032 0.00000 -0.00513 -0.00509 1.89962 A68 2.02602 0.00032 0.00000 0.00731 0.00739 2.03341 A69 2.35243 0.00001 0.00000 -0.00215 -0.00228 2.35015 A70 1.54554 -0.00005 0.00000 0.02193 0.02184 1.56738 A71 1.60678 0.00025 0.00000 0.00352 0.00345 1.61023 A72 1.56320 -0.00021 0.00000 -0.01406 -0.01391 1.54929 A73 1.90497 -0.00034 0.00000 -0.00467 -0.00475 1.90022 A74 2.02428 0.00037 0.00000 -0.00040 -0.00029 2.02399 A75 2.35389 -0.00003 0.00000 0.00499 0.00495 2.35884 D1 -0.59538 -0.00010 0.00000 0.01677 0.01687 -0.57851 D2 2.95207 -0.00018 0.00000 -0.05087 -0.05088 2.90119 D3 1.63022 -0.00008 0.00000 -0.03208 -0.03177 1.59845 D4 2.71427 0.00001 0.00000 -0.00377 -0.00361 2.71066 D5 -0.02147 -0.00006 0.00000 -0.07141 -0.07136 -0.09283 D6 -1.34332 0.00003 0.00000 -0.05262 -0.05225 -1.39557 D7 0.00164 -0.00004 0.00000 -0.01678 -0.01664 -0.01500 D8 -0.87057 0.00015 0.00000 -0.00425 -0.00374 -0.87432 D9 -2.97460 0.00013 0.00000 -0.03249 -0.03238 -3.00698 D10 0.87360 -0.00019 0.00000 -0.00059 -0.00093 0.87267 D11 0.00138 -0.00001 0.00000 0.01194 0.01197 0.01335 D12 -2.10264 -0.00002 0.00000 -0.01630 -0.01667 -2.11931 D13 2.97647 -0.00018 0.00000 0.00286 0.00295 2.97942 D14 2.10426 0.00000 0.00000 0.01539 0.01585 2.12011 D15 0.00023 -0.00001 0.00000 -0.01285 -0.01279 -0.01256 D16 -2.68054 0.00000 0.00000 -0.01065 -0.01050 -2.69104 D17 -0.00258 0.00002 0.00000 -0.02225 -0.02202 -0.02460 D18 2.21206 0.00006 0.00000 -0.01673 -0.01678 2.19528 D19 -1.96872 0.00001 0.00000 -0.01566 -0.01555 -1.98427 D20 1.43748 -0.00012 0.00000 -0.00252 -0.00233 1.43515 D21 -2.16775 -0.00011 0.00000 -0.01412 -0.01384 -2.18159 D22 0.04689 -0.00007 0.00000 -0.00861 -0.00860 0.03829 D23 2.14930 -0.00012 0.00000 -0.00753 -0.00738 2.14193 D24 2.73679 -0.00019 0.00000 -0.01841 -0.01851 2.71828 D25 -1.53773 -0.00015 0.00000 -0.03075 -0.03077 -1.56850 D26 0.56849 0.00007 0.00000 -0.02477 -0.02484 0.54365 D27 -0.79243 -0.00012 0.00000 0.04575 0.04584 -0.74659 D28 1.21623 -0.00007 0.00000 0.03342 0.03357 1.24981 D29 -2.96073 0.00014 0.00000 0.03940 0.03950 -2.92123 D30 1.01496 -0.00001 0.00000 0.02431 0.02415 1.03911 D31 3.02362 0.00004 0.00000 0.01198 0.01189 3.03551 D32 -1.15334 0.00025 0.00000 0.01795 0.01782 -1.13552 D33 0.92541 -0.00007 0.00000 0.03088 0.03051 0.95591 D34 2.93407 -0.00002 0.00000 0.01855 0.01824 2.95231 D35 -1.24289 0.00019 0.00000 0.02452 0.02417 -1.21872 D36 1.07137 0.00002 0.00000 -0.00373 -0.00363 1.06774 D37 -0.87242 0.00005 0.00000 -0.00170 -0.00165 -0.87407 D38 0.59337 0.00017 0.00000 0.02070 0.02044 0.61381 D39 -2.71491 0.00002 0.00000 0.03737 0.03702 -2.67789 D40 -2.95302 0.00012 0.00000 -0.01905 -0.01904 -2.97205 D41 0.02189 -0.00002 0.00000 -0.00238 -0.00246 0.01943 D42 -1.63520 0.00008 0.00000 -0.02347 -0.02319 -1.65839 D43 1.33970 -0.00006 0.00000 -0.00680 -0.00661 1.33309 D44 -0.56957 -0.00008 0.00000 -0.02686 -0.02668 -0.59625 D45 -2.73328 0.00003 0.00000 -0.02154 -0.02111 -2.75439 D46 1.53532 0.00012 0.00000 -0.02407 -0.02384 1.51148 D47 2.95879 -0.00003 0.00000 0.01196 0.01199 2.97078 D48 0.79508 0.00008 0.00000 0.01728 0.01756 0.81264 D49 -1.21950 0.00017 0.00000 0.01475 0.01482 -1.20468 D50 1.15472 -0.00022 0.00000 0.00781 0.00772 1.16245 D51 -1.00898 -0.00012 0.00000 0.01313 0.01329 -0.99569 D52 -3.02357 -0.00002 0.00000 0.01060 0.01056 -3.01301 D53 1.24689 -0.00020 0.00000 0.00906 0.00928 1.25618 D54 -0.91682 -0.00009 0.00000 0.01438 0.01485 -0.90197 D55 -2.93140 0.00000 0.00000 0.01185 0.01212 -2.91928 D56 -1.07383 0.00000 0.00000 0.00061 0.00059 -1.07324 D57 0.87091 0.00002 0.00000 0.00578 0.00571 0.87662 D58 2.67912 0.00002 0.00000 -0.00581 -0.00591 2.67320 D59 -0.00259 0.00002 0.00000 -0.02233 -0.02255 -0.02514 D60 -2.21584 0.00002 0.00000 0.00687 0.00670 -2.20913 D61 1.96437 0.00007 0.00000 -0.01022 -0.01036 1.95402 D62 -1.43700 0.00012 0.00000 0.01989 0.02007 -1.41693 D63 2.16449 0.00013 0.00000 0.00338 0.00343 2.16792 D64 -0.04876 0.00013 0.00000 0.03258 0.03268 -0.01608 D65 -2.15174 0.00018 0.00000 0.01549 0.01563 -2.13611 D66 -0.75032 0.00019 0.00000 -0.04676 -0.04677 -0.79709 D67 -2.77410 0.00027 0.00000 -0.03885 -0.03887 -2.81297 D68 1.45012 0.00000 0.00000 -0.04588 -0.04579 1.40433 D69 0.00119 0.00001 0.00000 0.02952 0.02948 0.03067 D70 2.16975 -0.00018 0.00000 0.03234 0.03231 2.20206 D71 -2.08591 -0.00004 0.00000 0.03708 0.03707 -2.04884 D72 -2.16329 0.00010 0.00000 0.03311 0.03326 -2.13003 D73 0.00527 -0.00009 0.00000 0.03593 0.03609 0.04135 D74 2.03279 0.00005 0.00000 0.04067 0.04085 2.07364 D75 2.09229 -0.00002 0.00000 0.03281 0.03280 2.12509 D76 -2.02233 -0.00021 0.00000 0.03563 0.03562 -1.98671 D77 0.00519 -0.00007 0.00000 0.04037 0.04039 0.04558 D78 -1.82611 0.00020 0.00000 0.03196 0.03203 -1.79408 D79 0.07823 -0.00014 0.00000 0.02788 0.02803 0.10627 D80 2.43241 -0.00017 0.00000 0.03236 0.03251 2.46492 D81 0.73996 -0.00004 0.00000 -0.04683 -0.04647 0.69349 D82 -1.46026 0.00015 0.00000 -0.04507 -0.04476 -1.50502 D83 2.76517 -0.00014 0.00000 -0.05286 -0.05244 2.71272 D84 1.83574 -0.00038 0.00000 0.02335 0.02306 1.85880 D85 -0.06828 -0.00005 0.00000 0.02844 0.02811 -0.04017 D86 -2.42098 -0.00005 0.00000 0.03076 0.03054 -2.39044 D87 -1.61160 -0.00036 0.00000 0.01185 0.01200 -1.59960 D88 -0.01116 -0.00008 0.00000 0.01219 0.01220 0.00103 D89 3.12351 -0.00007 0.00000 0.01533 0.01537 3.13887 D90 1.61137 0.00033 0.00000 -0.01168 -0.01191 1.59946 D91 0.01124 0.00008 0.00000 -0.02308 -0.02308 -0.01184 D92 -3.12179 0.00007 0.00000 -0.01661 -0.01673 -3.13851 D93 -0.47070 -0.00024 0.00000 0.00422 0.00415 -0.46656 D94 0.00140 -0.00004 0.00000 0.00042 0.00029 0.00170 D95 0.00815 -0.00007 0.00000 0.00100 0.00090 0.00905 D96 -1.79055 -0.00014 0.00000 0.01199 0.01200 -1.77855 D97 1.85907 -0.00011 0.00000 -0.00939 -0.00961 1.84946 D98 0.00137 -0.00001 0.00000 0.01182 0.01187 0.01324 D99 0.47348 0.00020 0.00000 0.00802 0.00801 0.48149 D100 0.48023 0.00016 0.00000 0.00861 0.00862 0.48885 D101 -1.31847 0.00009 0.00000 0.01959 0.01972 -1.29875 D102 2.33115 0.00012 0.00000 -0.00179 -0.00189 2.32926 D103 -0.47607 -0.00020 0.00000 0.00628 0.00630 -0.46978 D104 -0.00397 0.00001 0.00000 0.00248 0.00244 -0.00153 D105 0.00278 -0.00003 0.00000 0.00307 0.00305 0.00583 D106 -1.79592 -0.00010 0.00000 0.01405 0.01414 -1.78177 D107 1.85370 -0.00006 0.00000 -0.00733 -0.00746 1.84624 D108 1.32963 -0.00015 0.00000 0.06268 0.06231 1.39194 D109 1.80174 0.00005 0.00000 0.05888 0.05846 1.86019 D110 1.80849 0.00002 0.00000 0.05947 0.05907 1.86755 D111 0.00979 -0.00005 0.00000 0.07045 0.07016 0.07995 D112 -2.62378 -0.00002 0.00000 0.04907 0.04855 -2.57522 D113 -2.32966 -0.00013 0.00000 -0.00377 -0.00365 -2.33331 D114 -1.85755 0.00007 0.00000 -0.00757 -0.00751 -1.86506 D115 -1.85080 0.00004 0.00000 -0.00699 -0.00690 -1.85770 D116 2.63369 -0.00003 0.00000 0.00400 0.00420 2.63788 D117 0.00012 0.00000 0.00000 -0.01739 -0.01741 -0.01729 D118 -0.39017 -0.00004 0.00000 -0.01468 -0.01454 -0.40471 D119 -1.94516 -0.00009 0.00000 -0.01587 -0.01566 -1.96083 D120 1.20519 -0.00011 0.00000 -0.01990 -0.01971 1.18548 D121 -0.27634 0.00005 0.00000 -0.01412 -0.01416 -0.29049 D122 -1.83133 0.00000 0.00000 -0.01531 -0.01528 -1.84661 D123 1.31902 -0.00002 0.00000 -0.01933 -0.01932 1.29970 D124 -0.79766 -0.00003 0.00000 -0.02605 -0.02622 -0.82388 D125 -2.35265 -0.00008 0.00000 -0.02723 -0.02734 -2.37999 D126 0.79770 -0.00010 0.00000 -0.03126 -0.03138 0.76632 D127 1.56179 0.00010 0.00000 0.00503 0.00492 1.56671 D128 0.00680 0.00005 0.00000 0.00384 0.00380 0.01059 D129 -3.12604 0.00003 0.00000 -0.00019 -0.00024 -3.12628 D130 -2.06103 0.00011 0.00000 -0.06071 -0.06085 -2.12188 D131 2.66716 0.00006 0.00000 -0.06190 -0.06197 2.60519 D132 -0.46568 0.00004 0.00000 -0.06593 -0.06601 -0.53168 D133 0.27358 -0.00001 0.00000 -0.01294 -0.01283 0.26075 D134 1.83013 0.00001 0.00000 0.01136 0.01129 1.84142 D135 -1.32232 0.00004 0.00000 0.00309 0.00313 -1.31919 D136 0.38640 0.00011 0.00000 -0.01376 -0.01374 0.37265 D137 1.94294 0.00013 0.00000 0.01054 0.01038 1.95332 D138 -1.20951 0.00016 0.00000 0.00228 0.00222 -1.20729 D139 0.79201 0.00010 0.00000 -0.02165 -0.02154 0.77047 D140 2.34856 0.00012 0.00000 0.00265 0.00258 2.35114 D141 -0.80389 0.00015 0.00000 -0.00561 -0.00558 -0.80947 D142 -1.56355 -0.00007 0.00000 0.00131 0.00141 -1.56214 D143 -0.00700 -0.00005 0.00000 0.02561 0.02553 0.01853 D144 3.12373 -0.00002 0.00000 0.01735 0.01737 3.14110 D145 2.05153 -0.00005 0.00000 -0.01854 -0.01850 2.03303 D146 -2.67511 -0.00003 0.00000 0.00576 0.00562 -2.66949 D147 0.45562 -0.00001 0.00000 -0.00251 -0.00253 0.45309 Item Value Threshold Converged? Maximum Force 0.003327 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.081533 0.001800 NO RMS Displacement 0.017284 0.001200 NO Predicted change in Energy=-2.636190D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.327224 -0.711203 -0.657472 2 6 0 1.417180 -1.380633 0.161027 3 6 0 1.343622 1.344859 0.111237 4 6 0 2.299901 0.690802 -0.679591 5 6 0 0.989379 -0.774603 1.452567 6 1 0 -0.016400 -1.186213 1.744896 7 1 0 1.707995 -1.128711 2.247735 8 6 0 0.969663 0.759041 1.434393 9 1 0 -0.042033 1.124214 1.761931 10 1 0 1.712246 1.154903 2.185616 11 1 0 1.181752 2.430558 0.002559 12 1 0 1.244989 -2.462671 0.048046 13 8 0 -2.081481 0.021000 0.259968 14 6 0 -0.273191 0.721119 -1.083150 15 6 0 -0.296141 -0.691801 -1.104728 16 1 0 0.043888 1.352236 -1.920363 17 1 0 0.058975 -1.329296 -1.916497 18 6 0 -1.411022 1.160579 -0.225025 19 8 0 -1.857300 2.243194 0.119870 20 6 0 -1.426603 -1.124687 -0.245377 21 8 0 -1.898226 -2.200602 0.087726 22 1 0 2.911632 1.250052 -1.402381 23 1 0 2.952933 -1.266804 -1.371932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395083 0.000000 3 C 2.405364 2.726939 0.000000 4 C 1.402445 2.403472 1.402736 0.000000 5 C 2.499223 1.489417 2.533136 2.900169 0.000000 6 H 3.389628 2.145133 3.305273 3.842730 1.125376 7 H 2.999664 2.121883 3.288760 3.497172 1.128757 8 C 2.894907 2.529809 1.494580 2.498623 1.533879 9 H 3.851706 3.311563 2.166452 3.410796 2.182893 10 H 3.455965 3.258062 2.115423 2.961442 2.186983 11 H 3.408578 3.821742 1.103066 2.177691 3.523151 12 H 2.176379 1.101463 3.809331 3.403922 2.210789 13 O 4.562291 3.770278 3.675058 4.530775 3.389020 14 C 2.999150 2.970302 2.104685 2.604724 3.203299 15 C 2.661289 2.238771 2.883640 2.971829 2.863421 16 H 3.326604 3.699553 2.411796 2.658309 4.098055 17 H 2.666859 2.482633 3.593485 3.260749 3.538917 18 C 4.202982 3.821717 2.781204 3.768060 3.510153 19 O 5.181018 4.884264 3.324602 4.509033 4.357380 20 C 3.798948 2.884055 3.728267 4.167898 2.973641 21 O 4.541812 3.416086 4.804209 5.154926 3.497789 22 H 2.177830 3.405603 2.181440 1.099727 3.993121 23 H 1.100299 2.172891 3.407412 2.176697 3.474996 6 7 8 9 10 6 H 0.000000 7 H 1.797135 0.000000 8 C 2.202894 2.184094 0.000000 9 H 2.310631 2.893833 1.124349 0.000000 10 H 2.943344 2.284463 1.128040 1.804978 0.000000 11 H 4.189551 4.241007 2.211131 2.509895 2.583497 12 H 2.469767 2.613896 3.518123 4.178465 4.227810 13 O 2.815481 4.430935 3.351635 2.762665 4.402979 14 C 3.420774 4.294387 2.807872 2.882777 3.849021 15 C 2.905694 3.930198 3.186587 3.402971 4.274377 16 H 4.458865 5.128098 3.530343 3.690347 4.436375 17 H 3.664963 4.483339 4.052033 4.422753 5.072661 18 C 3.366451 4.591694 2.929601 2.413182 3.945381 19 O 4.217872 5.348726 3.452882 2.691407 4.265365 20 C 2.440009 4.005162 3.480251 3.317209 4.578060 21 O 2.704897 4.338135 4.335641 4.159665 5.356871 22 H 4.941064 4.520022 3.472696 4.330454 3.784349 23 H 4.305584 3.830264 3.989093 4.950543 4.478852 11 12 13 14 15 11 H 0.000000 12 H 4.893848 0.000000 13 O 4.064593 4.156794 0.000000 14 C 2.493553 3.704185 2.358822 0.000000 15 C 3.627586 2.615330 2.357524 1.413271 0.000000 16 H 2.480955 4.457667 3.323135 1.095342 2.226874 17 H 4.368055 2.559413 3.337942 2.238081 1.091548 18 C 2.896053 4.500767 1.408322 1.491362 2.334127 19 O 3.047081 5.636888 2.237862 2.504669 3.542746 20 C 4.416419 3.002282 1.413096 2.332214 1.484526 21 O 5.562478 3.154371 2.235792 3.542335 2.503019 22 H 2.521890 4.320387 5.404179 3.244191 3.761542 23 H 4.323979 2.522599 5.446730 3.800409 3.310364 16 17 18 19 20 16 H 0.000000 17 H 2.681578 0.000000 18 C 2.242246 3.349843 0.000000 19 O 2.927604 4.536693 1.220726 0.000000 20 C 3.332127 2.245317 2.285410 3.414898 0.000000 21 O 4.519611 2.933721 3.410677 4.444100 1.221056 22 H 2.915939 3.880078 4.481017 5.103556 5.079205 23 H 3.952556 2.945412 5.123640 6.138721 4.524340 21 22 23 21 O 0.000000 22 H 6.104274 0.000000 23 H 5.151342 2.517380 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.337481 -0.650344 -0.663562 2 6 0 1.446794 -1.346953 0.153547 3 6 0 1.299626 1.375716 0.113427 4 6 0 2.272295 0.750480 -0.680718 5 6 0 1.004289 -0.757205 1.447668 6 1 0 0.010328 -1.196838 1.739620 7 1 0 1.733126 -1.094553 2.240817 8 6 0 0.943156 0.775402 1.434911 9 1 0 -0.077648 1.111981 1.764812 10 1 0 1.675655 1.188546 2.186730 11 1 0 1.108380 2.457021 0.008743 12 1 0 1.303745 -2.432845 0.036943 13 8 0 -2.088314 -0.040649 0.261155 14 6 0 -0.301146 0.712720 -1.081420 15 6 0 -0.285969 -0.700221 -1.107946 16 1 0 -0.002193 1.355086 -1.916745 17 1 0 0.085284 -1.325059 -1.922333 18 6 0 -1.449428 1.118301 -0.220541 19 8 0 -1.924368 2.187262 0.128638 20 6 0 -1.403333 -1.166467 -0.248918 21 8 0 -1.845351 -2.255879 0.080900 22 1 0 2.867864 1.328562 -1.402188 23 1 0 2.977131 -1.186353 -1.380640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2150384 0.8782650 0.6727522 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9647332205 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.494899511831E-01 A.U. after 15 cycles Convg = 0.5733D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001292926 0.006102977 0.002009902 2 6 -0.003381042 0.007033051 -0.004887274 3 6 0.000774329 -0.005165427 -0.002017399 4 6 -0.001359636 -0.006174878 0.004572816 5 6 0.001441814 0.004387835 -0.000573120 6 1 0.000087676 0.002582631 -0.000058509 7 1 -0.000613254 0.001518360 -0.001474018 8 6 0.001278659 -0.006851464 -0.001064133 9 1 0.000999622 0.000191441 -0.000807927 10 1 -0.001296528 -0.001878144 -0.000460171 11 1 0.000665777 -0.000143055 0.000757334 12 1 0.000847372 0.000156243 0.000397983 13 8 0.000203176 0.000066260 0.001604915 14 6 -0.000238752 -0.000520364 -0.002552800 15 6 0.002472383 -0.000947161 0.004032225 16 1 0.000876909 0.000073778 0.000820542 17 1 0.001088360 0.000055509 0.000990602 18 6 -0.000497257 -0.002226068 0.000072745 19 8 -0.000049734 -0.001197392 -0.000114350 20 6 -0.000756700 0.001569994 -0.001461209 21 8 0.000624361 0.001194457 0.000290140 22 1 -0.001016597 -0.000511118 0.000000303 23 1 -0.000858013 0.000682535 -0.000078596 ------------------------------------------------------------------- Cartesian Forces: Max 0.007033051 RMS 0.002298440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010046777 RMS 0.001060330 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 2 3 4 5 7 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04917 -0.00156 0.00841 0.01126 0.01718 Eigenvalues --- 0.01759 0.01951 0.02172 0.02309 0.02535 Eigenvalues --- 0.02641 0.02869 0.02904 0.02965 0.03116 Eigenvalues --- 0.03272 0.03454 0.03701 0.03785 0.04537 Eigenvalues --- 0.04792 0.05048 0.05174 0.05653 0.06202 Eigenvalues --- 0.06400 0.06604 0.07231 0.07390 0.07648 Eigenvalues --- 0.08522 0.09305 0.09507 0.10568 0.10678 Eigenvalues --- 0.12822 0.13749 0.16381 0.17648 0.17659 Eigenvalues --- 0.22108 0.23454 0.25287 0.26107 0.26923 Eigenvalues --- 0.27248 0.28991 0.29071 0.29246 0.29511 Eigenvalues --- 0.30908 0.31052 0.31099 0.32120 0.33760 Eigenvalues --- 0.33811 0.34041 0.35235 0.42085 0.44584 Eigenvalues --- 0.55068 0.94853 0.98457 Eigenvectors required to have negative eigenvalues: R12 R7 R23 R13 R24 1 -0.39817 -0.34640 -0.23146 -0.21355 -0.19814 R8 R14 R3 D38 D116 1 -0.18084 -0.15635 -0.13834 0.11999 -0.11916 RFO step: Lambda0=8.747004293D-05 Lambda=-1.64798447D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.542 Iteration 1 RMS(Cart)= 0.01745475 RMS(Int)= 0.00033912 Iteration 2 RMS(Cart)= 0.00027362 RMS(Int)= 0.00022178 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00022178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63632 -0.00294 0.00000 0.00889 0.00922 2.64554 R2 2.65024 -0.00813 0.00000 -0.00091 -0.00041 2.64983 R3 5.02911 -0.00120 0.00000 -0.02415 -0.02427 5.00484 R4 2.07926 -0.00078 0.00000 0.00033 0.00033 2.07959 R5 2.81459 -0.00248 0.00000 0.00750 0.00723 2.82182 R6 2.08146 0.00063 0.00000 0.00086 0.00093 2.08239 R7 4.23066 -0.00172 0.00000 -0.11400 -0.11443 4.11623 R8 4.69150 -0.00134 0.00000 -0.04436 -0.04427 4.64723 R9 2.65079 -0.00360 0.00000 -0.00348 -0.00355 2.64724 R10 2.82435 -0.00249 0.00000 -0.00215 -0.00228 2.82207 R11 2.08449 0.00034 0.00000 -0.00161 -0.00186 2.08263 R12 3.97728 -0.00026 0.00000 0.13512 0.13485 4.11213 R13 4.55763 -0.00022 0.00000 0.07347 0.07374 4.63137 R14 4.92221 -0.00081 0.00000 0.08275 0.08277 5.00499 R15 2.07818 -0.00083 0.00000 0.00154 0.00154 2.07973 R16 2.12665 -0.00078 0.00000 -0.00095 -0.00092 2.12574 R17 2.13304 -0.00191 0.00000 -0.00034 -0.00034 2.13270 R18 2.89861 -0.01005 0.00000 0.00160 0.00149 2.90010 R19 4.61095 -0.00052 0.00000 -0.02040 -0.02002 4.59092 R20 2.12471 -0.00068 0.00000 0.00094 0.00098 2.12570 R21 2.13169 -0.00182 0.00000 0.00098 0.00098 2.13267 R22 4.56025 -0.00030 0.00000 0.02407 0.02434 4.58460 R23 4.71213 -0.00037 0.00000 0.13725 0.13723 4.84937 R24 4.94226 -0.00138 0.00000 -0.09180 -0.09191 4.85035 R25 2.66134 -0.00151 0.00000 0.00400 0.00399 2.66533 R26 2.67036 -0.00124 0.00000 -0.00515 -0.00503 2.66534 R27 2.67070 -0.00425 0.00000 0.00218 0.00172 2.67241 R28 2.06990 -0.00035 0.00000 -0.00391 -0.00413 2.06577 R29 2.81827 -0.00032 0.00000 -0.00729 -0.00738 2.81089 R30 2.06273 -0.00013 0.00000 0.00334 0.00336 2.06608 R31 2.80535 -0.00064 0.00000 0.00694 0.00711 2.81246 R32 2.30684 -0.00108 0.00000 0.00040 0.00040 2.30724 R33 2.30746 -0.00121 0.00000 -0.00015 -0.00015 2.30731 A1 2.06717 -0.00017 0.00000 -0.00336 -0.00315 2.06403 A2 2.10554 0.00020 0.00000 -0.00217 -0.00231 2.10323 A3 1.54165 0.00045 0.00000 0.03100 0.03085 1.57250 A4 2.10091 -0.00002 0.00000 0.00534 0.00527 2.10618 A5 2.04331 -0.00022 0.00000 -0.00353 -0.00367 2.03964 A6 2.09541 -0.00024 0.00000 -0.00919 -0.01001 2.08540 A7 2.10969 0.00020 0.00000 -0.00639 -0.00696 2.10272 A8 1.42628 0.00059 0.00000 0.02790 0.02808 1.45436 A9 2.03059 -0.00031 0.00000 -0.00348 -0.00401 2.02657 A10 1.71657 0.00036 0.00000 0.02052 0.02048 1.73706 A11 2.16530 0.00049 0.00000 0.02565 0.02541 2.19071 A12 1.41917 0.00007 0.00000 0.00078 0.00094 1.42011 A13 2.07936 -0.00026 0.00000 0.00704 0.00639 2.08576 A14 2.09836 0.00019 0.00000 0.00416 0.00406 2.10242 A15 1.46451 0.00061 0.00000 -0.00978 -0.00973 1.45478 A16 2.02228 -0.00024 0.00000 0.00338 0.00346 2.02573 A17 1.76606 0.00017 0.00000 -0.02983 -0.02972 1.73635 A18 2.22951 0.00012 0.00000 -0.03787 -0.03788 2.19164 A19 1.40495 0.00003 0.00000 0.01572 0.01565 1.42060 A20 2.06067 0.00012 0.00000 0.00284 0.00300 2.06367 A21 1.60413 0.00033 0.00000 -0.03056 -0.03052 1.57360 A22 2.10355 -0.00012 0.00000 0.00226 0.00235 2.10590 A23 2.10905 0.00000 0.00000 -0.00463 -0.00489 2.10416 A24 2.02835 -0.00036 0.00000 0.01322 0.01343 2.04177 A25 1.91042 0.00032 0.00000 0.00946 0.00923 1.91965 A26 1.87587 0.00029 0.00000 -0.00381 -0.00385 1.87201 A27 1.98258 0.00002 0.00000 -0.00060 -0.00037 1.98221 A28 1.84549 0.00020 0.00000 0.00718 0.00741 1.85290 A29 1.93616 -0.00003 0.00000 -0.01417 -0.01426 1.92190 A30 1.90731 -0.00078 0.00000 0.00282 0.00273 1.91004 A31 1.87070 0.00026 0.00000 -0.00024 -0.00091 1.86979 A32 1.98141 0.00025 0.00000 -0.00026 -0.00003 1.98139 A33 1.93450 -0.00006 0.00000 -0.01134 -0.01126 1.92324 A34 1.86221 0.00044 0.00000 0.00845 0.00831 1.87053 A35 1.91012 0.00027 0.00000 0.00913 0.00880 1.91892 A36 1.91190 -0.00092 0.00000 -0.00153 -0.00160 1.91030 A37 1.85913 -0.00001 0.00000 -0.00483 -0.00459 1.85454 A38 1.84990 0.00047 0.00000 0.02080 0.02023 1.87013 A39 1.88838 -0.00153 0.00000 -0.00038 -0.00060 1.88778 A40 1.89381 -0.00094 0.00000 -0.01603 -0.01618 1.87763 A41 1.74389 0.00042 0.00000 0.00519 0.00499 1.74888 A42 0.88165 -0.00051 0.00000 -0.02095 -0.02059 0.86107 A43 1.57757 -0.00036 0.00000 -0.00940 -0.00963 1.56794 A44 1.40926 0.00028 0.00000 -0.01845 -0.01828 1.39098 A45 2.30227 -0.00037 0.00000 -0.00602 -0.00606 2.29620 A46 2.34829 -0.00081 0.00000 -0.03122 -0.03096 2.31733 A47 1.33758 0.00018 0.00000 -0.01291 -0.01300 1.32458 A48 1.56342 0.00027 0.00000 0.01123 0.01089 1.57432 A49 2.17617 0.00011 0.00000 0.01059 0.00981 2.18598 A50 1.86606 -0.00004 0.00000 0.00231 0.00255 1.86861 A51 2.08389 0.00020 0.00000 0.00972 0.00947 2.09336 A52 0.85013 -0.00018 0.00000 0.01058 0.01056 0.86069 A53 1.55951 -0.00041 0.00000 0.00958 0.00963 1.56914 A54 1.36947 0.00014 0.00000 0.02711 0.02743 1.39690 A55 2.28001 -0.00004 0.00000 0.01530 0.01511 2.29511 A56 1.86142 -0.00072 0.00000 0.01565 0.01552 1.87694 A57 1.73733 0.00052 0.00000 0.01071 0.01068 1.74801 A58 2.29247 -0.00045 0.00000 0.02404 0.02410 2.31657 A59 1.30844 0.00019 0.00000 0.02199 0.02221 1.33065 A60 1.56692 0.00031 0.00000 0.00648 0.00629 1.57322 A61 2.20180 -0.00036 0.00000 -0.01355 -0.01448 2.18732 A62 1.87031 0.00001 0.00000 -0.00347 -0.00372 1.86658 A63 2.10358 0.00041 0.00000 -0.01192 -0.01270 2.09089 A64 1.54512 -0.00011 0.00000 0.00808 0.00800 1.55312 A65 1.60731 -0.00077 0.00000 -0.00570 -0.00582 1.60150 A66 1.55892 0.00043 0.00000 0.00270 0.00287 1.56180 A67 1.89962 0.00076 0.00000 0.00104 0.00100 1.90062 A68 2.03341 -0.00083 0.00000 -0.00428 -0.00415 2.02926 A69 2.35015 0.00007 0.00000 0.00321 0.00312 2.35328 A70 1.56738 -0.00035 0.00000 -0.01369 -0.01370 1.55368 A71 1.61023 -0.00073 0.00000 -0.00912 -0.00922 1.60101 A72 1.54929 0.00043 0.00000 0.01548 0.01559 1.56487 A73 1.90022 0.00080 0.00000 0.00092 0.00095 1.90117 A74 2.02399 -0.00086 0.00000 0.00477 0.00482 2.02881 A75 2.35884 0.00007 0.00000 -0.00562 -0.00571 2.35313 D1 -0.57851 -0.00030 0.00000 -0.02267 -0.02239 -0.60090 D2 2.90119 0.00100 0.00000 0.04366 0.04359 2.94478 D3 1.59845 0.00059 0.00000 0.02229 0.02224 1.62069 D4 2.71066 -0.00037 0.00000 -0.02169 -0.02139 2.68926 D5 -0.09283 0.00093 0.00000 0.04464 0.04459 -0.04825 D6 -1.39557 0.00051 0.00000 0.02327 0.02324 -1.37233 D7 -0.01500 0.00003 0.00000 0.01518 0.01513 0.00012 D8 -0.87432 -0.00023 0.00000 0.00729 0.00779 -0.86653 D9 -3.00698 0.00002 0.00000 0.01202 0.01205 -2.99493 D10 0.87267 0.00008 0.00000 -0.00448 -0.00491 0.86775 D11 0.01335 -0.00017 0.00000 -0.01237 -0.01225 0.00110 D12 -2.11931 0.00008 0.00000 -0.00764 -0.00799 -2.12730 D13 2.97942 0.00012 0.00000 0.01355 0.01346 2.99288 D14 2.12011 -0.00014 0.00000 0.00566 0.00613 2.12623 D15 -0.01256 0.00011 0.00000 0.01039 0.01039 -0.00217 D16 -2.69104 0.00015 0.00000 0.00677 0.00693 -2.68412 D17 -0.02460 0.00029 0.00000 0.02237 0.02253 -0.00207 D18 2.19528 0.00000 0.00000 0.00124 0.00123 2.19651 D19 -1.98427 0.00067 0.00000 0.01307 0.01323 -1.97104 D20 1.43515 -0.00004 0.00000 -0.01679 -0.01673 1.41842 D21 -2.18159 0.00010 0.00000 -0.00119 -0.00112 -2.18272 D22 0.03829 -0.00018 0.00000 -0.02232 -0.02243 0.01586 D23 2.14193 0.00048 0.00000 -0.01049 -0.01043 2.13149 D24 2.71828 0.00055 0.00000 0.01988 0.01956 2.73784 D25 -1.56850 0.00109 0.00000 0.03109 0.03091 -1.53759 D26 0.54365 0.00032 0.00000 0.03160 0.03142 0.57507 D27 -0.74659 -0.00060 0.00000 -0.04403 -0.04411 -0.79071 D28 1.24981 -0.00006 0.00000 -0.03282 -0.03276 1.21704 D29 -2.92123 -0.00083 0.00000 -0.03231 -0.03225 -2.95348 D30 1.03911 -0.00059 0.00000 -0.02654 -0.02672 1.01239 D31 3.03551 -0.00005 0.00000 -0.01533 -0.01537 3.02014 D32 -1.13552 -0.00082 0.00000 -0.01482 -0.01486 -1.15038 D33 0.95591 -0.00045 0.00000 -0.03046 -0.03083 0.92508 D34 2.95231 0.00010 0.00000 -0.01926 -0.01948 2.93283 D35 -1.21872 -0.00067 0.00000 -0.01874 -0.01897 -1.23769 D36 1.06774 0.00013 0.00000 0.00258 0.00267 1.07042 D37 -0.87407 0.00013 0.00000 -0.00243 -0.00229 -0.87636 D38 0.61381 0.00013 0.00000 -0.01344 -0.01358 0.60023 D39 -2.67789 0.00012 0.00000 -0.00965 -0.00986 -2.68776 D40 -2.97205 -0.00069 0.00000 0.02421 0.02420 -2.94785 D41 0.01943 -0.00070 0.00000 0.02801 0.02792 0.04735 D42 -1.65839 -0.00032 0.00000 0.03562 0.03557 -1.62282 D43 1.33309 -0.00033 0.00000 0.03941 0.03929 1.37238 D44 -0.59625 -0.00017 0.00000 0.02314 0.02326 -0.57299 D45 -2.75439 -0.00067 0.00000 0.02007 0.02038 -2.73401 D46 1.51148 -0.00087 0.00000 0.02687 0.02697 1.53845 D47 2.97078 0.00050 0.00000 -0.01305 -0.01302 2.95776 D48 0.81264 0.00001 0.00000 -0.01613 -0.01590 0.79674 D49 -1.20468 -0.00019 0.00000 -0.00933 -0.00930 -1.21398 D50 1.16245 0.00070 0.00000 -0.00891 -0.00887 1.15358 D51 -0.99569 0.00021 0.00000 -0.01198 -0.01175 -1.00744 D52 -3.01301 0.00001 0.00000 -0.00519 -0.00515 -3.01816 D53 1.25618 0.00059 0.00000 -0.01516 -0.01478 1.24140 D54 -0.90197 0.00010 0.00000 -0.01824 -0.01766 -0.91962 D55 -2.91928 -0.00010 0.00000 -0.01144 -0.01106 -2.93034 D56 -1.07324 0.00006 0.00000 -0.00139 -0.00146 -1.07470 D57 0.87662 -0.00010 0.00000 -0.00176 -0.00175 0.87487 D58 2.67320 0.00012 0.00000 0.01014 0.01012 2.68332 D59 -0.02514 0.00029 0.00000 0.02340 0.02307 -0.00207 D60 -2.20913 0.00014 0.00000 0.00883 0.00881 -2.20033 D61 1.95402 -0.00026 0.00000 0.01504 0.01494 1.96896 D62 -1.41693 0.00004 0.00000 -0.00122 -0.00117 -1.41810 D63 2.16792 0.00022 0.00000 0.01204 0.01178 2.17969 D64 -0.01608 0.00006 0.00000 -0.00254 -0.00248 -0.01856 D65 -2.13611 -0.00034 0.00000 0.00368 0.00365 -2.13246 D66 -0.79709 0.00050 0.00000 0.05074 0.05065 -0.74644 D67 -2.81297 -0.00009 0.00000 0.04684 0.04668 -2.76629 D68 1.40433 0.00074 0.00000 0.04673 0.04665 1.45098 D69 0.03067 -0.00010 0.00000 -0.03182 -0.03188 -0.00121 D70 2.20206 0.00021 0.00000 -0.03983 -0.03990 2.16216 D71 -2.04884 -0.00018 0.00000 -0.04131 -0.04131 -2.09015 D72 -2.13003 -0.00051 0.00000 -0.03283 -0.03272 -2.16275 D73 0.04135 -0.00021 0.00000 -0.04085 -0.04074 0.00061 D74 2.07364 -0.00060 0.00000 -0.04232 -0.04215 2.03149 D75 2.12509 -0.00027 0.00000 -0.03507 -0.03511 2.08999 D76 -1.98671 0.00004 0.00000 -0.04308 -0.04312 -2.02983 D77 0.04558 -0.00035 0.00000 -0.04456 -0.04454 0.00105 D78 -1.79408 -0.00111 0.00000 -0.03303 -0.03298 -1.82706 D79 0.10627 -0.00033 0.00000 -0.03276 -0.03249 0.07378 D80 2.46492 -0.00025 0.00000 -0.03794 -0.03780 2.42712 D81 0.69349 0.00023 0.00000 0.04735 0.04768 0.74118 D82 -1.50502 -0.00024 0.00000 0.04913 0.04940 -1.45562 D83 2.71272 0.00072 0.00000 0.04884 0.04924 2.76196 D84 1.85880 0.00050 0.00000 -0.02683 -0.02722 1.83157 D85 -0.04017 -0.00027 0.00000 -0.02820 -0.02851 -0.06868 D86 -2.39044 -0.00034 0.00000 -0.03141 -0.03164 -2.42208 D87 -1.59960 0.00077 0.00000 -0.00288 -0.00276 -1.60235 D88 0.00103 -0.00008 0.00000 -0.00616 -0.00619 -0.00516 D89 3.13887 0.00032 0.00000 -0.01010 -0.01007 3.12880 D90 1.59946 -0.00069 0.00000 0.00259 0.00246 1.60192 D91 -0.01184 0.00019 0.00000 0.01690 0.01689 0.00505 D92 -3.13851 -0.00037 0.00000 0.01307 0.01300 -3.12552 D93 -0.46656 0.00045 0.00000 -0.00216 -0.00222 -0.46878 D94 0.00170 -0.00006 0.00000 0.00040 0.00026 0.00196 D95 0.00905 0.00002 0.00000 -0.00209 -0.00223 0.00682 D96 -1.77855 0.00051 0.00000 -0.04624 -0.04614 -1.82469 D97 1.84946 0.00023 0.00000 0.01736 0.01709 1.86656 D98 0.01324 -0.00019 0.00000 -0.01225 -0.01214 0.00110 D99 0.48149 -0.00070 0.00000 -0.00969 -0.00967 0.47183 D100 0.48885 -0.00062 0.00000 -0.01219 -0.01216 0.47669 D101 -1.29875 -0.00013 0.00000 -0.05634 -0.05606 -1.35482 D102 2.32926 -0.00041 0.00000 0.00726 0.00717 2.33643 D103 -0.46978 0.00025 0.00000 -0.00173 -0.00177 -0.47155 D104 -0.00153 -0.00025 0.00000 0.00083 0.00071 -0.00081 D105 0.00583 -0.00017 0.00000 -0.00167 -0.00178 0.00405 D106 -1.78177 0.00031 0.00000 -0.04582 -0.04569 -1.82746 D107 1.84624 0.00004 0.00000 0.01778 0.01755 1.86379 D108 1.39194 -0.00012 0.00000 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0.02608 0.02584 0.79216 D127 1.56671 -0.00040 0.00000 -0.00070 -0.00082 1.56589 D128 0.01059 -0.00005 0.00000 -0.00733 -0.00732 0.00327 D129 -3.12628 -0.00055 0.00000 -0.00236 -0.00238 -3.12867 D130 -2.12188 0.00005 0.00000 0.03772 0.03761 -2.08426 D131 2.60519 0.00040 0.00000 0.03109 0.03112 2.63631 D132 -0.53168 -0.00011 0.00000 0.03606 0.03605 -0.49563 D133 0.26075 -0.00022 0.00000 0.01453 0.01459 0.27534 D134 1.84142 -0.00080 0.00000 -0.00302 -0.00303 1.83839 D135 -1.31919 -0.00010 0.00000 0.00200 0.00204 -1.31714 D136 0.37265 -0.00019 0.00000 0.01620 0.01613 0.38878 D137 1.95332 -0.00078 0.00000 -0.00135 -0.00149 1.95183 D138 -1.20729 -0.00007 0.00000 0.00368 0.00358 -1.20370 D139 0.77047 0.00003 0.00000 0.02383 0.02391 0.79438 D140 2.35114 -0.00056 0.00000 0.00628 0.00629 2.35743 D141 -0.80947 0.00015 0.00000 0.01131 0.01137 -0.79810 D142 -1.56214 0.00038 0.00000 -0.00401 -0.00390 -1.56604 D143 0.01853 -0.00021 0.00000 -0.02157 -0.02152 -0.00299 D144 3.14110 0.00050 0.00000 -0.01654 -0.01644 3.12466 D145 2.03303 0.00037 0.00000 0.05602 0.05595 2.08897 D146 -2.66949 -0.00021 0.00000 0.03846 0.03833 -2.63116 D147 0.45309 0.00049 0.00000 0.04349 0.04340 0.49649 Item Value Threshold Converged? Maximum Force 0.010047 0.000450 NO RMS Force 0.001060 0.000300 NO Maximum Displacement 0.087896 0.001800 NO RMS Displacement 0.017439 0.001200 NO Predicted change in Energy=-7.686543D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.322515 -0.703906 -0.666333 2 6 0 1.384389 -1.364696 0.135642 3 6 0 1.385279 1.363207 0.131269 4 6 0 2.323323 0.698320 -0.668984 5 6 0 0.983611 -0.765617 1.443409 6 1 0 -0.027297 -1.152350 1.749810 7 1 0 1.711780 -1.139726 2.220258 8 6 0 0.983123 0.769047 1.441006 9 1 0 -0.028921 1.152942 1.747147 10 1 0 1.711785 1.146324 2.215833 11 1 0 1.228265 2.448692 0.023327 12 1 0 1.224148 -2.449784 0.029782 13 8 0 -2.086840 0.001457 0.266209 14 6 0 -0.291451 0.706464 -1.090385 15 6 0 -0.291728 -0.707715 -1.090588 16 1 0 0.042003 1.337392 -1.918474 17 1 0 0.035513 -1.339823 -1.920474 18 6 0 -1.427495 1.143026 -0.235194 19 8 0 -1.888532 2.223323 0.098119 20 6 0 -1.429134 -1.141443 -0.234322 21 8 0 -1.894265 -2.220569 0.097226 22 1 0 2.946030 1.257810 -1.383410 23 1 0 2.942879 -1.267043 -1.379819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399960 0.000000 3 C 2.405729 2.727907 0.000000 4 C 1.402229 2.405215 1.400858 0.000000 5 C 2.499497 1.493242 2.532773 2.898300 0.000000 6 H 3.400069 2.154876 3.308032 3.847202 1.124891 7 H 2.982507 2.122126 3.276454 3.478523 1.128575 8 C 2.899041 2.533347 1.493374 2.500639 1.534666 9 H 3.847340 3.306494 2.157600 3.402561 2.190513 10 H 3.478969 3.277134 2.121097 2.982760 2.186869 11 H 3.407622 3.818236 1.102082 2.177671 3.522538 12 H 2.176942 1.101952 3.817743 3.406908 2.211926 13 O 4.561752 3.732674 3.732048 4.561770 3.376665 14 C 3.000297 2.932795 2.176045 2.648526 3.195765 15 C 2.648447 2.178218 2.931553 2.998863 2.837425 16 H 3.306885 3.650024 2.450816 2.678444 4.075724 17 H 2.684704 2.459207 3.652106 3.309733 3.541794 18 C 4.202334 3.785880 2.845079 3.801918 3.503435 19 O 5.185168 4.856676 3.385075 4.544645 4.358070 20 C 3.801702 2.846511 3.785214 4.201737 2.962662 21 O 4.545825 3.388741 4.857985 5.186043 3.494462 22 H 2.179747 3.409367 2.177454 1.100544 3.992023 23 H 1.100471 2.176017 3.409944 2.179860 3.472863 6 7 8 9 10 6 H 0.000000 7 H 1.801629 0.000000 8 C 2.192733 2.186685 0.000000 9 H 2.305295 2.917225 1.124870 0.000000 10 H 2.919844 2.286055 1.128559 1.802711 0.000000 11 H 4.186250 4.235215 2.211587 2.496206 2.595581 12 H 2.491576 2.598504 3.522857 4.183200 4.236579 13 O 2.788200 4.421551 3.375502 2.784623 4.420555 14 C 3.404655 4.287389 2.834853 2.884415 3.890695 15 C 2.887124 3.893890 3.196097 3.403506 4.287650 16 H 4.433952 5.104250 3.534802 3.670944 4.462866 17 H 3.675606 4.471640 4.079809 4.435028 5.108801 18 C 3.342088 4.592957 2.959828 2.426063 3.982791 19 O 4.193739 5.364310 3.487788 2.706134 4.313574 20 C 2.429413 3.986265 3.503666 3.339314 4.593747 21 O 2.712507 4.321926 4.361526 4.193128 5.369177 22 H 4.946374 4.500887 3.474078 4.319922 3.806619 23 H 4.316212 3.806885 3.992913 4.946296 4.502072 11 12 13 14 15 11 H 0.000000 12 H 4.898482 0.000000 13 O 4.127696 4.126393 0.000000 14 C 2.566174 3.676100 2.358135 0.000000 15 C 3.676152 2.566693 2.359290 1.414179 0.000000 16 H 2.532350 4.419940 3.330096 1.093158 2.231420 17 H 4.421975 2.539363 3.329414 2.232318 1.093324 18 C 2.970633 4.473221 1.410433 1.487459 2.333862 19 O 3.125829 5.615280 2.237022 2.502812 3.543133 20 C 4.474061 2.970086 1.410436 2.332794 1.488289 21 O 5.617620 3.127554 2.236747 3.542168 2.503548 22 H 2.519490 4.325302 5.443294 3.297140 3.798961 23 H 4.326131 2.517913 5.442111 3.799920 3.295328 16 17 18 19 20 16 H 0.000000 17 H 2.677224 0.000000 18 C 2.242908 3.338428 0.000000 19 O 2.928905 4.524673 1.220939 0.000000 20 C 3.338448 2.242243 2.284470 3.412215 0.000000 21 O 4.524518 2.927605 3.412059 4.443895 1.220976 22 H 2.953980 3.937923 4.523196 5.147828 5.120437 23 H 3.935519 2.958104 5.120427 6.140805 4.521331 21 22 23 21 O 0.000000 22 H 6.141650 0.000000 23 H 5.146731 2.524857 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.316208 -0.703579 -0.671528 2 6 0 1.379856 -1.364401 0.132491 3 6 0 1.380047 1.363501 0.127419 4 6 0 2.316657 0.698647 -0.674538 5 6 0 0.981543 -0.765088 1.440904 6 1 0 -0.028652 -1.151999 1.749426 7 1 0 1.711359 -1.138815 2.216391 8 6 0 0.980662 0.769575 1.438110 9 1 0 -0.030865 1.153293 1.746178 10 1 0 1.710777 1.147234 2.211382 11 1 0 1.222542 2.448919 0.019515 12 1 0 1.219678 -2.449556 0.027229 13 8 0 -2.091450 0.000908 0.269654 14 6 0 -0.298958 0.706022 -1.090709 15 6 0 -0.298877 -0.708157 -1.090551 16 1 0 0.032680 1.336823 -1.919625 17 1 0 0.026863 -1.340394 -1.920928 18 6 0 -1.433399 1.142516 -0.233359 19 8 0 -1.894041 2.222781 0.100600 20 6 0 -1.434458 -1.141953 -0.231900 21 8 0 -1.898652 -2.221111 0.100853 22 1 0 2.937791 1.258111 -1.390352 23 1 0 2.935287 -1.266741 -1.386110 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2156165 0.8723916 0.6687841 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4649071796 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.498064962647E-01 A.U. after 15 cycles Convg = 0.8315D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003275857 0.005272769 0.003462454 2 6 0.000202051 0.007331147 -0.002628931 3 6 0.000708065 -0.007535964 -0.002809793 4 6 -0.003603418 -0.004859578 0.004216378 5 6 0.001070854 0.005656291 -0.001815354 6 1 0.000641781 0.001186596 -0.000278291 7 1 -0.001029911 0.001714972 -0.001387922 8 6 0.001222898 -0.006145877 -0.001912733 9 1 0.000816957 -0.000831140 -0.000411629 10 1 -0.001140570 -0.001734866 -0.001267862 11 1 0.000095394 -0.000462532 0.000137974 12 1 0.000116063 0.000364855 0.000210997 13 8 -0.000117438 0.000010540 0.001137312 14 6 0.001760089 -0.001691460 -0.000210533 15 6 0.000749501 0.001642502 0.000504693 16 1 0.001415028 0.000322263 0.001097784 17 1 0.001786746 -0.000191764 0.001400731 18 6 0.000044966 -0.001237308 0.000325658 19 8 0.000214870 -0.001395902 0.000060191 20 6 0.000036472 0.001086146 -0.000105313 21 8 0.000406616 0.001460574 0.000151833 22 1 -0.001144018 -0.001085492 0.000094130 23 1 -0.000977140 0.001123227 0.000028224 ------------------------------------------------------------------- Cartesian Forces: Max 0.007535964 RMS 0.002274760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010672231 RMS 0.001199449 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 2 3 4 5 7 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04748 0.00496 0.00732 0.01050 0.01537 Eigenvalues --- 0.01758 0.01900 0.02071 0.02313 0.02423 Eigenvalues --- 0.02652 0.02783 0.02914 0.02969 0.03036 Eigenvalues --- 0.03261 0.03400 0.03700 0.03778 0.04539 Eigenvalues --- 0.04778 0.05044 0.05172 0.05714 0.06240 Eigenvalues --- 0.06427 0.06513 0.07257 0.07355 0.07518 Eigenvalues --- 0.08557 0.09320 0.09513 0.10547 0.10792 Eigenvalues --- 0.12826 0.13644 0.16388 0.17647 0.17652 Eigenvalues --- 0.22152 0.23576 0.25425 0.26105 0.27048 Eigenvalues --- 0.27099 0.29042 0.29147 0.29211 0.29442 Eigenvalues --- 0.30953 0.31052 0.31106 0.32104 0.33785 Eigenvalues --- 0.33811 0.34861 0.37311 0.42082 0.45218 Eigenvalues --- 0.56105 0.94853 0.98493 Eigenvectors required to have negative eigenvalues: R12 R7 R23 R24 R13 1 0.38346 0.35241 0.22660 0.20648 0.19693 R8 R14 R3 D116 D38 1 0.17530 0.14973 0.13596 0.12439 -0.11986 RFO step: Lambda0=4.312962245D-05 Lambda=-1.20381549D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00850551 RMS(Int)= 0.00010777 Iteration 2 RMS(Cart)= 0.00007733 RMS(Int)= 0.00005147 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64554 -0.00447 0.00000 -0.01156 -0.01155 2.63399 R2 2.64983 -0.00857 0.00000 -0.01093 -0.01089 2.63893 R3 5.00484 -0.00190 0.00000 -0.02292 -0.02295 4.98189 R4 2.07959 -0.00114 0.00000 -0.00220 -0.00220 2.07739 R5 2.82182 -0.00367 0.00000 -0.00771 -0.00771 2.81410 R6 2.08239 0.00058 0.00000 0.00044 0.00045 2.08284 R7 4.11623 -0.00101 0.00000 -0.01476 -0.01478 4.10146 R8 4.64723 -0.00093 0.00000 -0.06054 -0.06049 4.58673 R9 2.64724 -0.00508 0.00000 -0.01331 -0.01328 2.63396 R10 2.82207 -0.00354 0.00000 -0.00783 -0.00783 2.81424 R11 2.08263 0.00054 0.00000 0.00026 0.00027 2.08291 R12 4.11213 -0.00096 0.00000 -0.00565 -0.00568 4.10645 R13 4.63137 -0.00078 0.00000 -0.04830 -0.04825 4.58312 R14 5.00499 -0.00204 0.00000 -0.01985 -0.01987 4.98511 R15 2.07973 -0.00126 0.00000 -0.00235 -0.00235 2.07737 R16 2.12574 -0.00080 0.00000 -0.00180 -0.00179 2.12394 R17 2.13270 -0.00219 0.00000 -0.00487 -0.00487 2.12783 R18 2.90010 -0.01067 0.00000 -0.02362 -0.02363 2.87647 R19 4.59092 -0.00062 0.00000 -0.02416 -0.02414 4.56679 R20 2.12570 -0.00082 0.00000 -0.00191 -0.00191 2.12379 R21 2.13267 -0.00219 0.00000 -0.00483 -0.00483 2.12784 R22 4.58460 -0.00064 0.00000 -0.01221 -0.01221 4.57239 R23 4.84937 -0.00119 0.00000 -0.00777 -0.00779 4.84157 R24 4.85035 -0.00117 0.00000 -0.01429 -0.01432 4.83603 R25 2.66533 -0.00141 0.00000 -0.00098 -0.00104 2.66429 R26 2.66534 -0.00137 0.00000 -0.00110 -0.00116 2.66418 R27 2.67241 -0.00541 0.00000 -0.00787 -0.00784 2.66457 R28 2.06577 -0.00014 0.00000 -0.00092 -0.00091 2.06486 R29 2.81089 -0.00035 0.00000 0.00139 0.00141 2.81230 R30 2.06608 -0.00026 0.00000 -0.00114 -0.00113 2.06496 R31 2.81246 -0.00054 0.00000 0.00057 0.00059 2.81305 R32 2.30724 -0.00130 0.00000 -0.00076 -0.00076 2.30648 R33 2.30731 -0.00140 0.00000 -0.00083 -0.00083 2.30649 A1 2.06403 -0.00003 0.00000 -0.00205 -0.00206 2.06197 A2 2.10323 0.00023 0.00000 0.00353 0.00353 2.10676 A3 1.57250 0.00032 0.00000 0.00135 0.00136 1.57386 A4 2.10618 -0.00018 0.00000 -0.00352 -0.00361 2.10257 A5 2.03964 -0.00033 0.00000 -0.01521 -0.01523 2.02441 A6 2.08540 -0.00018 0.00000 0.00364 0.00364 2.08904 A7 2.10272 0.00028 0.00000 -0.00009 -0.00010 2.10263 A8 1.45436 0.00047 0.00000 -0.00556 -0.00557 1.44879 A9 2.02657 -0.00038 0.00000 -0.00386 -0.00385 2.02273 A10 1.73706 0.00036 0.00000 0.00340 0.00343 1.74048 A11 2.19071 0.00042 0.00000 0.00977 0.00972 2.20043 A12 1.42011 -0.00007 0.00000 -0.00327 -0.00322 1.41689 A13 2.08576 -0.00012 0.00000 0.00344 0.00345 2.08920 A14 2.10242 0.00017 0.00000 0.00026 0.00025 2.10267 A15 1.45478 0.00053 0.00000 -0.00583 -0.00581 1.44897 A16 2.02573 -0.00033 0.00000 -0.00277 -0.00276 2.02297 A17 1.73635 0.00031 0.00000 0.00286 0.00287 1.73922 A18 2.19164 0.00038 0.00000 0.00782 0.00775 2.19939 A19 1.42060 -0.00013 0.00000 -0.00405 -0.00401 1.41659 A20 2.06367 -0.00002 0.00000 -0.00187 -0.00189 2.06179 A21 1.57360 0.00031 0.00000 -0.00072 -0.00073 1.57288 A22 2.10590 -0.00019 0.00000 -0.00332 -0.00345 2.10244 A23 2.10416 0.00023 0.00000 0.00301 0.00304 2.10720 A24 2.04177 -0.00038 0.00000 -0.01630 -0.01634 2.02544 A25 1.91965 0.00030 0.00000 0.00375 0.00373 1.92338 A26 1.87201 0.00022 0.00000 0.00097 0.00096 1.87298 A27 1.98221 0.00000 0.00000 -0.00074 -0.00073 1.98148 A28 1.85290 0.00002 0.00000 0.00212 0.00212 1.85502 A29 1.92190 0.00021 0.00000 -0.00171 -0.00172 1.92019 A30 1.91004 -0.00077 0.00000 -0.00419 -0.00419 1.90584 A31 1.86979 0.00025 0.00000 -0.00155 -0.00158 1.86821 A32 1.98139 0.00014 0.00000 -0.00003 -0.00003 1.98135 A33 1.92324 0.00024 0.00000 0.00144 0.00144 1.92468 A34 1.87053 0.00022 0.00000 0.00166 0.00166 1.87218 A35 1.91892 0.00018 0.00000 0.00005 0.00004 1.91896 A36 1.91030 -0.00079 0.00000 -0.00447 -0.00446 1.90584 A37 1.85454 -0.00001 0.00000 0.00142 0.00142 1.85596 A38 1.87013 0.00034 0.00000 -0.00341 -0.00342 1.86671 A39 1.88778 -0.00163 0.00000 -0.00371 -0.00376 1.88402 A40 1.87763 -0.00093 0.00000 -0.00277 -0.00278 1.87485 A41 1.74888 0.00039 0.00000 -0.00593 -0.00593 1.74295 A42 0.86107 -0.00057 0.00000 0.00010 0.00011 0.86117 A43 1.56794 -0.00025 0.00000 -0.00043 -0.00044 1.56750 A44 1.39098 0.00019 0.00000 -0.02113 -0.02099 1.36999 A45 2.29620 -0.00056 0.00000 -0.00645 -0.00645 2.28976 A46 2.31733 -0.00068 0.00000 -0.00186 -0.00187 2.31546 A47 1.32458 0.00015 0.00000 -0.02186 -0.02173 1.30285 A48 1.57432 0.00014 0.00000 -0.00550 -0.00550 1.56882 A49 2.18598 -0.00010 0.00000 0.01125 0.01102 2.19700 A50 1.86861 0.00009 0.00000 -0.00079 -0.00083 1.86778 A51 2.09336 0.00029 0.00000 0.00804 0.00768 2.10104 A52 0.86069 -0.00043 0.00000 0.00126 0.00127 0.86196 A53 1.56914 -0.00038 0.00000 -0.00020 -0.00019 1.56895 A54 1.39690 0.00014 0.00000 -0.02426 -0.02414 1.37276 A55 2.29511 -0.00048 0.00000 -0.00616 -0.00616 2.28896 A56 1.87694 -0.00090 0.00000 -0.00177 -0.00177 1.87517 A57 1.74801 0.00034 0.00000 -0.00649 -0.00650 1.74152 A58 2.31657 -0.00064 0.00000 -0.00025 -0.00025 2.31633 A59 1.33065 0.00015 0.00000 -0.02360 -0.02346 1.30719 A60 1.57322 0.00007 0.00000 -0.00678 -0.00678 1.56644 A61 2.18732 -0.00024 0.00000 0.00970 0.00941 2.19673 A62 1.86658 0.00023 0.00000 0.00072 0.00068 1.86726 A63 2.09089 0.00031 0.00000 0.00939 0.00900 2.09989 A64 1.55312 -0.00012 0.00000 -0.00987 -0.00988 1.54324 A65 1.60150 -0.00085 0.00000 0.00552 0.00553 1.60702 A66 1.56180 0.00049 0.00000 -0.00245 -0.00245 1.55934 A67 1.90062 0.00066 0.00000 0.00213 0.00217 1.90279 A68 2.02926 -0.00087 0.00000 -0.00254 -0.00257 2.02669 A69 2.35328 0.00022 0.00000 0.00046 0.00043 2.35371 A70 1.55368 -0.00016 0.00000 -0.01319 -0.01319 1.54048 A71 1.60101 -0.00078 0.00000 0.00630 0.00630 1.60731 A72 1.56487 0.00041 0.00000 -0.00289 -0.00290 1.56198 A73 1.90117 0.00064 0.00000 0.00160 0.00163 1.90280 A74 2.02881 -0.00087 0.00000 -0.00216 -0.00220 2.02661 A75 2.35313 0.00023 0.00000 0.00066 0.00064 2.35377 D1 -0.60090 -0.00017 0.00000 0.00174 0.00173 -0.59917 D2 2.94478 0.00072 0.00000 0.00346 0.00345 2.94822 D3 1.62069 0.00057 0.00000 0.01087 0.01081 1.63150 D4 2.68926 -0.00030 0.00000 0.01745 0.01749 2.70676 D5 -0.04825 0.00059 0.00000 0.01917 0.01921 -0.02904 D6 -1.37233 0.00044 0.00000 0.02658 0.02657 -1.34576 D7 0.00012 0.00000 0.00000 0.00095 0.00095 0.00108 D8 -0.86653 -0.00046 0.00000 -0.00425 -0.00426 -0.87078 D9 -2.99493 -0.00014 0.00000 0.01740 0.01737 -2.97756 D10 0.86775 0.00041 0.00000 0.00474 0.00475 0.87250 D11 0.00110 -0.00005 0.00000 -0.00046 -0.00046 0.00064 D12 -2.12730 0.00027 0.00000 0.02118 0.02117 -2.10613 D13 2.99288 0.00017 0.00000 -0.01417 -0.01413 2.97875 D14 2.12623 -0.00029 0.00000 -0.01936 -0.01935 2.10689 D15 -0.00217 0.00003 0.00000 0.00228 0.00228 0.00011 D16 -2.68412 -0.00001 0.00000 0.00324 0.00324 -2.68087 D17 -0.00207 0.00008 0.00000 0.00087 0.00087 -0.00120 D18 2.19651 -0.00010 0.00000 0.01398 0.01398 2.21048 D19 -1.97104 0.00031 0.00000 0.00234 0.00238 -1.96867 D20 1.41842 0.00012 0.00000 0.01195 0.01193 1.43035 D21 -2.18272 0.00021 0.00000 0.00958 0.00955 -2.17316 D22 0.01586 0.00004 0.00000 0.02270 0.02266 0.03852 D23 2.13149 0.00044 0.00000 0.01106 0.01106 2.14256 D24 2.73784 0.00064 0.00000 -0.00266 -0.00267 2.73518 D25 -1.53759 0.00094 0.00000 0.00229 0.00230 -1.53529 D26 0.57507 0.00013 0.00000 -0.00276 -0.00276 0.57231 D27 -0.79071 -0.00006 0.00000 -0.00355 -0.00355 -0.79426 D28 1.21704 0.00024 0.00000 0.00140 0.00141 1.21845 D29 -2.95348 -0.00057 0.00000 -0.00365 -0.00365 -2.95713 D30 1.01239 -0.00035 0.00000 -0.00358 -0.00360 1.00879 D31 3.02014 -0.00005 0.00000 0.00137 0.00137 3.02151 D32 -1.15038 -0.00086 0.00000 -0.00369 -0.00369 -1.15407 D33 0.92508 -0.00020 0.00000 -0.00522 -0.00523 0.91985 D34 2.93283 0.00010 0.00000 -0.00027 -0.00027 2.93256 D35 -1.23769 -0.00071 0.00000 -0.00532 -0.00533 -1.24302 D36 1.07042 0.00016 0.00000 0.00045 0.00044 1.07085 D37 -0.87636 0.00005 0.00000 0.00289 0.00290 -0.87346 D38 0.60023 0.00016 0.00000 -0.00221 -0.00221 0.59801 D39 -2.68776 0.00026 0.00000 -0.01920 -0.01924 -2.70700 D40 -2.94785 -0.00073 0.00000 -0.00021 -0.00020 -2.94805 D41 0.04735 -0.00062 0.00000 -0.01720 -0.01723 0.03012 D42 -1.62282 -0.00059 0.00000 -0.00882 -0.00875 -1.63157 D43 1.37238 -0.00048 0.00000 -0.02580 -0.02579 1.34660 D44 -0.57299 -0.00023 0.00000 -0.00017 -0.00018 -0.57317 D45 -2.73401 -0.00076 0.00000 -0.00132 -0.00132 -2.73533 D46 1.53845 -0.00099 0.00000 -0.00466 -0.00466 1.53380 D47 2.95776 0.00050 0.00000 -0.00270 -0.00271 2.95505 D48 0.79674 -0.00002 0.00000 -0.00385 -0.00385 0.79289 D49 -1.21398 -0.00025 0.00000 -0.00718 -0.00719 -1.22117 D50 1.15358 0.00084 0.00000 -0.00161 -0.00163 1.15195 D51 -1.00744 0.00031 0.00000 -0.00276 -0.00276 -1.01020 D52 -3.01816 0.00008 0.00000 -0.00609 -0.00610 -3.02427 D53 1.24140 0.00072 0.00000 0.00036 0.00036 1.24176 D54 -0.91962 0.00019 0.00000 -0.00079 -0.00077 -0.92039 D55 -2.93034 -0.00004 0.00000 -0.00412 -0.00411 -2.93446 D56 -1.07470 -0.00005 0.00000 0.00077 0.00078 -1.07392 D57 0.87487 -0.00008 0.00000 -0.00343 -0.00343 0.87144 D58 2.68332 0.00010 0.00000 -0.00256 -0.00256 2.68076 D59 -0.00207 0.00008 0.00000 0.00087 0.00087 -0.00120 D60 -2.20033 0.00016 0.00000 -0.01363 -0.01363 -2.21396 D61 1.96896 -0.00024 0.00000 -0.00304 -0.00306 1.96590 D62 -1.41810 -0.00007 0.00000 -0.01278 -0.01274 -1.43084 D63 2.17969 -0.00009 0.00000 -0.00936 -0.00931 2.17038 D64 -0.01856 -0.00001 0.00000 -0.02386 -0.02381 -0.04238 D65 -2.13246 -0.00041 0.00000 -0.01327 -0.01325 -2.14571 D66 -0.74644 0.00014 0.00000 0.00729 0.00730 -0.73914 D67 -2.76629 -0.00029 0.00000 0.00314 0.00314 -2.76315 D68 1.45098 0.00050 0.00000 0.00781 0.00782 1.45879 D69 -0.00121 0.00000 0.00000 0.00200 0.00200 0.00079 D70 2.16216 0.00056 0.00000 0.00390 0.00389 2.16606 D71 -2.09015 0.00019 0.00000 0.00306 0.00305 -2.08710 D72 -2.16275 -0.00056 0.00000 -0.00107 -0.00105 -2.16381 D73 0.00061 0.00000 0.00000 0.00083 0.00084 0.00145 D74 2.03149 -0.00037 0.00000 -0.00002 -0.00001 2.03148 D75 2.08999 -0.00025 0.00000 -0.00021 -0.00020 2.08979 D76 -2.02983 0.00030 0.00000 0.00169 0.00170 -2.02813 D77 0.00105 -0.00006 0.00000 0.00085 0.00085 0.00189 D78 -1.82706 -0.00086 0.00000 -0.00734 -0.00732 -1.83438 D79 0.07378 -0.00021 0.00000 -0.00614 -0.00613 0.06764 D80 2.42712 0.00002 0.00000 -0.00545 -0.00546 2.42166 D81 0.74118 -0.00002 0.00000 0.00122 0.00122 0.74239 D82 -1.45562 -0.00050 0.00000 0.00020 0.00021 -1.45542 D83 2.76196 0.00035 0.00000 0.00467 0.00468 2.76664 D84 1.83157 0.00073 0.00000 -0.00035 -0.00037 1.83121 D85 -0.06868 0.00007 0.00000 -0.00218 -0.00220 -0.07088 D86 -2.42208 -0.00015 0.00000 -0.00265 -0.00264 -2.42472 D87 -1.60235 0.00094 0.00000 -0.01203 -0.01200 -1.61435 D88 -0.00516 0.00000 0.00000 -0.00959 -0.00958 -0.01473 D89 3.12880 0.00043 0.00000 -0.00450 -0.00449 3.12432 D90 1.60192 -0.00087 0.00000 0.01197 0.01193 1.61385 D91 0.00505 0.00002 0.00000 0.00984 0.00982 0.01487 D92 -3.12552 -0.00047 0.00000 0.00230 0.00228 -3.12324 D93 -0.46878 0.00073 0.00000 -0.00123 -0.00123 -0.47000 D94 0.00196 0.00000 0.00000 -0.00003 -0.00003 0.00193 D95 0.00682 0.00014 0.00000 0.00168 0.00169 0.00851 D96 -1.82469 0.00079 0.00000 0.03041 0.03048 -1.79421 D97 1.86656 0.00011 0.00000 -0.00779 -0.00779 1.85877 D98 0.00110 -0.00005 0.00000 -0.00046 -0.00046 0.00063 D99 0.47183 -0.00077 0.00000 0.00073 0.00074 0.47257 D100 0.47669 -0.00063 0.00000 0.00245 0.00246 0.47915 D101 -1.35482 0.00002 0.00000 0.03118 0.03125 -1.32357 D102 2.33643 -0.00066 0.00000 -0.00702 -0.00702 2.32941 D103 -0.47155 0.00054 0.00000 -0.00319 -0.00319 -0.47474 D104 -0.00081 -0.00018 0.00000 -0.00199 -0.00199 -0.00281 D105 0.00405 -0.00005 0.00000 -0.00028 -0.00028 0.00378 D106 -1.82746 0.00060 0.00000 0.02845 0.02852 -1.79894 D107 1.86379 -0.00008 0.00000 -0.00975 -0.00976 1.85403 D108 1.34903 0.00003 0.00000 -0.02871 -0.02879 1.32024 D109 1.81976 -0.00070 0.00000 -0.02751 -0.02759 1.79217 D110 1.82463 -0.00056 0.00000 -0.02580 -0.02588 1.79875 D111 -0.00688 0.00009 0.00000 0.00293 0.00292 -0.00396 D112 -2.59882 -0.00059 0.00000 -0.03527 -0.03535 -2.63418 D113 -2.33550 0.00064 0.00000 0.00696 0.00696 -2.32855 D114 -1.86477 -0.00008 0.00000 0.00815 0.00816 -1.85662 D115 -1.85990 0.00005 0.00000 0.00986 0.00987 -1.85003 D116 2.59177 0.00070 0.00000 0.03859 0.03867 2.63044 D117 -0.00017 0.00002 0.00000 0.00040 0.00039 0.00022 D118 -0.39067 0.00043 0.00000 0.00282 0.00282 -0.38785 D119 -1.95329 0.00083 0.00000 0.01131 0.01131 -1.94197 D120 1.19796 0.00028 0.00000 0.00489 0.00488 1.20284 D121 -0.27639 0.00018 0.00000 0.00221 0.00223 -0.27417 D122 -1.83901 0.00058 0.00000 0.01070 0.01071 -1.82829 D123 1.31224 0.00003 0.00000 0.00428 0.00428 1.31652 D124 -0.79647 0.00024 0.00000 0.00185 0.00184 -0.79463 D125 -2.35909 0.00064 0.00000 0.01034 0.01033 -2.34875 D126 0.79216 0.00009 0.00000 0.00392 0.00390 0.79606 D127 1.56589 -0.00041 0.00000 -0.00286 -0.00285 1.56304 D128 0.00327 -0.00001 0.00000 0.00563 0.00564 0.00891 D129 -3.12867 -0.00056 0.00000 -0.00079 -0.00079 -3.12946 D130 -2.08426 0.00003 0.00000 0.03194 0.03198 -2.05228 D131 2.63631 0.00043 0.00000 0.04043 0.04047 2.67678 D132 -0.49563 -0.00012 0.00000 0.03401 0.03404 -0.46159 D133 0.27534 -0.00020 0.00000 0.00241 0.00240 0.27773 D134 1.83839 -0.00062 0.00000 -0.00933 -0.00935 1.82904 D135 -1.31714 -0.00001 0.00000 0.00019 0.00018 -1.31696 D136 0.38878 -0.00038 0.00000 0.00113 0.00113 0.38991 D137 1.95183 -0.00080 0.00000 -0.01061 -0.01062 1.94121 D138 -1.20370 -0.00020 0.00000 -0.00110 -0.00109 -1.20479 D139 0.79438 -0.00020 0.00000 0.00243 0.00246 0.79683 D140 2.35743 -0.00062 0.00000 -0.00931 -0.00929 2.34814 D141 -0.79810 -0.00002 0.00000 0.00021 0.00024 -0.79786 D142 -1.56604 0.00039 0.00000 0.00544 0.00544 -1.56060 D143 -0.00299 -0.00003 0.00000 -0.00630 -0.00630 -0.00929 D144 3.12466 0.00058 0.00000 0.00321 0.00323 3.12789 D145 2.08897 -0.00004 0.00000 -0.03056 -0.03063 2.05834 D146 -2.63116 -0.00046 0.00000 -0.04230 -0.04238 -2.67354 D147 0.49649 0.00015 0.00000 -0.03279 -0.03285 0.46364 Item Value Threshold Converged? Maximum Force 0.010672 0.000450 NO RMS Force 0.001199 0.000300 NO Maximum Displacement 0.056582 0.001800 NO RMS Displacement 0.008509 0.001200 NO Predicted change in Energy=-6.026360D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.313305 -0.700543 -0.665254 2 6 0 1.378625 -1.355615 0.134787 3 6 0 1.382894 1.355458 0.131965 4 6 0 2.315102 0.695919 -0.667261 5 6 0 0.976671 -0.759163 1.438733 6 1 0 -0.034770 -1.141687 1.745180 7 1 0 1.703039 -1.130141 2.215032 8 6 0 0.979626 0.762996 1.437406 9 1 0 -0.030252 1.148658 1.744767 10 1 0 1.708903 1.132495 2.211687 11 1 0 1.224801 2.441176 0.026481 12 1 0 1.218154 -2.441226 0.032203 13 8 0 -2.074628 0.000035 0.276619 14 6 0 -0.287934 0.704136 -1.095314 15 6 0 -0.287781 -0.705892 -1.094677 16 1 0 0.068292 1.344200 -1.906095 17 1 0 0.065455 -1.346400 -1.906481 18 6 0 -1.421348 1.139903 -0.234945 19 8 0 -1.881820 2.219193 0.100931 20 6 0 -1.421771 -1.140511 -0.233804 21 8 0 -1.883398 -2.219256 0.102240 22 1 0 2.925502 1.251383 -1.393435 23 1 0 2.922314 -1.259784 -1.389711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393849 0.000000 3 C 2.393400 2.711078 0.000000 4 C 1.396464 2.393546 1.393831 0.000000 5 C 2.493349 1.489160 2.518786 2.888576 0.000000 6 H 3.393856 2.153327 3.293625 3.836478 1.123943 7 H 2.975404 2.117429 3.258814 3.466516 1.125999 8 C 2.888222 2.518835 1.489232 2.493515 1.522163 9 H 3.836667 3.293684 2.154270 3.394634 2.178838 10 H 3.464408 3.257804 2.116893 2.974292 2.170712 11 H 3.396136 3.801449 1.102227 2.171626 3.506879 12 H 2.171585 1.102191 3.801566 3.396207 2.205896 13 O 4.542235 3.712527 3.716524 4.543665 3.352211 14 C 2.987394 2.921154 2.173039 2.638009 3.187768 15 C 2.636301 2.170398 2.923178 2.987098 2.831933 16 H 3.280357 3.629211 2.425282 2.646343 4.054277 17 H 2.647755 2.427195 3.631934 3.281409 3.516479 18 C 4.185695 3.768840 2.836345 3.787489 3.486853 19 O 5.168266 4.838481 3.377182 4.530412 4.339504 20 C 3.785567 2.832727 3.772239 4.186236 2.948785 21 O 4.528561 3.374571 4.842326 5.168924 3.478230 22 H 2.171416 3.394809 2.171938 1.099299 3.982639 23 H 1.099308 2.171693 3.394820 2.171500 3.469329 6 7 8 9 10 6 H 0.000000 7 H 1.800242 0.000000 8 C 2.179804 2.170714 0.000000 9 H 2.290350 2.901443 1.123860 0.000000 10 H 2.903434 2.262646 1.126004 1.800816 0.000000 11 H 4.168616 4.215777 2.206152 2.489632 2.592706 12 H 2.488556 2.592065 3.506926 4.168772 4.214554 13 O 2.760657 4.393804 3.355295 2.766634 4.397961 14 C 3.396993 4.276323 2.832815 2.886184 3.886786 15 C 2.884219 3.885553 3.189889 3.401193 4.277669 16 H 4.418378 5.077248 3.513876 3.657423 4.437629 17 H 3.658768 4.440194 4.057936 4.423357 5.079877 18 C 3.324026 4.573541 2.950167 2.419603 3.972975 19 O 4.172609 5.342160 3.477721 2.697507 4.304590 20 C 2.416641 3.970056 3.490414 3.330369 4.576910 21 O 2.697746 4.302626 4.344353 4.180297 5.346834 22 H 4.933650 4.493007 3.469670 4.312232 3.806724 23 H 4.311129 3.807573 3.982244 4.933882 4.490593 11 12 13 14 15 11 H 0.000000 12 H 4.882410 0.000000 13 O 4.111931 4.106326 0.000000 14 C 2.562050 3.665092 2.360135 0.000000 15 C 3.667279 2.559118 2.360425 1.410029 0.000000 16 H 2.505139 4.405523 3.341127 1.092678 2.233398 17 H 4.407512 2.507161 3.340475 2.233288 1.092727 18 C 2.960365 4.456773 1.409884 1.488205 2.330466 19 O 3.115431 5.597685 2.234436 2.503372 3.539289 20 C 4.461006 2.954966 1.409822 2.330345 1.488599 21 O 5.602345 3.110274 2.234329 3.539190 2.503772 22 H 2.514787 4.310783 5.418141 3.273305 3.774304 23 H 4.310946 2.514320 5.416016 3.774830 3.270864 16 17 18 19 20 16 H 0.000000 17 H 2.690602 0.000000 18 C 2.248001 3.344596 0.000000 19 O 2.932014 4.531561 1.220539 0.000000 20 C 3.345240 2.247683 2.280414 3.407536 0.000000 21 O 4.532188 2.931701 3.407511 4.438450 1.220540 22 H 2.904321 3.897636 4.499959 5.126415 5.095555 23 H 3.897798 2.904513 5.095035 6.115963 4.496823 21 22 23 21 O 0.000000 22 H 6.116200 0.000000 23 H 5.122634 2.511172 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306832 -0.702221 -0.664293 2 6 0 1.370824 -1.356497 0.134848 3 6 0 1.377302 1.354571 0.131915 4 6 0 2.309766 0.694239 -0.666357 5 6 0 0.968062 -0.759662 1.438369 6 1 0 -0.043994 -1.141350 1.743828 7 1 0 1.693356 -1.131197 2.215405 8 6 0 0.972256 0.762495 1.436979 9 1 0 -0.037613 1.148991 1.743321 10 1 0 1.701065 1.131433 2.211969 11 1 0 1.220198 2.440413 0.026228 12 1 0 1.209572 -2.441982 0.032151 13 8 0 -2.081463 0.001968 0.273193 14 6 0 -0.292835 0.704556 -1.096995 15 6 0 -0.293830 -0.705472 -1.096298 16 1 0 0.064716 1.344294 -1.907449 17 1 0 0.059690 -1.346303 -1.907724 18 6 0 -1.426748 1.141282 -0.237770 19 8 0 -1.886675 2.220961 0.097602 20 6 0 -1.429028 -1.139131 -0.236533 21 8 0 -1.891867 -2.217485 0.099099 22 1 0 2.921339 1.249175 -1.391948 23 1 0 2.916104 -1.261989 -1.388120 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206069 0.8788165 0.6739163 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4131099932 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504098594870E-01 A.U. after 14 cycles Convg = 0.3930D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000455140 -0.000271261 -0.000167686 2 6 -0.000428066 -0.000349710 -0.000220423 3 6 -0.000517010 0.000291994 -0.000201410 4 6 0.000406733 0.000276170 0.000012271 5 6 -0.000205418 0.000094146 0.000316134 6 1 -0.000080744 0.000004611 0.000096917 7 1 0.000074430 0.000041083 0.000102635 8 6 -0.000161154 -0.000224790 0.000215547 9 1 -0.000063738 0.000152578 0.000027631 10 1 0.000014754 -0.000030419 0.000154225 11 1 -0.000003261 0.000012455 0.000057565 12 1 0.000020768 -0.000076442 0.000058167 13 8 0.000101668 0.000001276 0.000021406 14 6 -0.000008006 0.000012442 -0.000300226 15 6 -0.000363514 0.000008101 -0.000191500 16 1 0.000110421 0.000081792 0.000167634 17 1 0.000260946 -0.000087361 0.000238459 18 6 0.000206470 -0.000292219 0.000170411 19 8 0.000010632 -0.000169345 -0.000016426 20 6 0.000118529 0.000327154 0.000024206 21 8 0.000080768 0.000176580 -0.000008840 22 1 -0.000028052 -0.000033644 -0.000273037 23 1 -0.000002296 0.000054806 -0.000283663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000517010 RMS 0.000195118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000503662 RMS 0.000084801 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 2 3 4 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04635 0.00407 0.00731 0.01040 0.01460 Eigenvalues --- 0.01753 0.01851 0.02021 0.02303 0.02386 Eigenvalues --- 0.02641 0.02789 0.02908 0.02964 0.03004 Eigenvalues --- 0.03265 0.03384 0.03695 0.03773 0.04530 Eigenvalues --- 0.04785 0.05036 0.05158 0.05730 0.06235 Eigenvalues --- 0.06442 0.06496 0.07119 0.07379 0.07587 Eigenvalues --- 0.08541 0.09336 0.09496 0.10544 0.10794 Eigenvalues --- 0.12825 0.13590 0.16379 0.17646 0.17660 Eigenvalues --- 0.22112 0.23639 0.25505 0.26107 0.27073 Eigenvalues --- 0.27127 0.29079 0.29202 0.29290 0.29469 Eigenvalues --- 0.31012 0.31053 0.31111 0.32080 0.33790 Eigenvalues --- 0.33812 0.34914 0.37886 0.42055 0.45521 Eigenvalues --- 0.56764 0.94854 0.98647 Eigenvectors required to have negative eigenvalues: R12 R7 R23 R24 R13 1 0.37987 0.35610 0.22805 0.21322 0.19680 R8 R14 R3 D116 D38 1 0.17793 0.15064 0.13944 0.12388 -0.11934 RFO step: Lambda0=1.740607057D-07 Lambda=-2.93140153D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00239716 RMS(Int)= 0.00000774 Iteration 2 RMS(Cart)= 0.00000571 RMS(Int)= 0.00000383 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63399 0.00046 0.00000 0.00271 0.00271 2.63670 R2 2.63893 0.00033 0.00000 0.00168 0.00168 2.64062 R3 4.98189 0.00008 0.00000 -0.00485 -0.00485 4.97704 R4 2.07739 0.00016 0.00000 0.00072 0.00072 2.07811 R5 2.81410 0.00050 0.00000 0.00276 0.00275 2.81686 R6 2.08284 0.00002 0.00000 0.00033 0.00033 2.08317 R7 4.10146 -0.00005 0.00000 -0.00796 -0.00796 4.09350 R8 4.58673 -0.00013 0.00000 -0.01999 -0.01999 4.56674 R9 2.63396 0.00042 0.00000 0.00199 0.00199 2.63595 R10 2.81424 0.00045 0.00000 0.00192 0.00192 2.81616 R11 2.08291 -0.00001 0.00000 0.00008 0.00008 2.08299 R12 4.10645 -0.00008 0.00000 -0.00259 -0.00259 4.10385 R13 4.58312 -0.00010 0.00000 -0.01204 -0.01203 4.57108 R14 4.98511 0.00004 0.00000 -0.00276 -0.00276 4.98236 R15 2.07737 0.00015 0.00000 0.00071 0.00071 2.07808 R16 2.12394 -0.00001 0.00000 0.00016 0.00016 2.12410 R17 2.12783 0.00011 0.00000 0.00060 0.00060 2.12843 R18 2.87647 0.00000 0.00000 0.00064 0.00064 2.87711 R19 4.56679 0.00000 0.00000 -0.00794 -0.00794 4.55885 R20 2.12379 0.00001 0.00000 0.00033 0.00033 2.12412 R21 2.12784 0.00011 0.00000 0.00058 0.00058 2.12842 R22 4.57239 -0.00005 0.00000 -0.00553 -0.00553 4.56686 R23 4.84157 -0.00001 0.00000 0.00127 0.00127 4.84284 R24 4.83603 0.00005 0.00000 -0.00198 -0.00198 4.83405 R25 2.66429 -0.00023 0.00000 -0.00080 -0.00080 2.66349 R26 2.66418 -0.00021 0.00000 -0.00097 -0.00097 2.66321 R27 2.66457 -0.00001 0.00000 0.00061 0.00060 2.66517 R28 2.06486 -0.00001 0.00000 -0.00024 -0.00024 2.06462 R29 2.81230 -0.00009 0.00000 -0.00016 -0.00015 2.81215 R30 2.06496 0.00001 0.00000 -0.00011 -0.00011 2.06484 R31 2.81305 -0.00013 0.00000 -0.00044 -0.00044 2.81260 R32 2.30648 -0.00016 0.00000 -0.00017 -0.00017 2.30632 R33 2.30649 -0.00019 0.00000 -0.00021 -0.00021 2.30627 A1 2.06197 -0.00009 0.00000 -0.00082 -0.00082 2.06115 A2 2.10676 0.00006 0.00000 0.00205 0.00204 2.10880 A3 1.57386 -0.00005 0.00000 0.00064 0.00064 1.57450 A4 2.10257 0.00002 0.00000 -0.00223 -0.00224 2.10033 A5 2.02441 0.00001 0.00000 -0.00443 -0.00442 2.01998 A6 2.08904 0.00009 0.00000 0.00055 0.00055 2.08959 A7 2.10263 -0.00008 0.00000 -0.00060 -0.00060 2.10203 A8 1.44879 -0.00008 0.00000 -0.00044 -0.00044 1.44835 A9 2.02273 0.00001 0.00000 -0.00143 -0.00143 2.02130 A10 1.74048 -0.00002 0.00000 0.00077 0.00077 1.74125 A11 2.20043 -0.00001 0.00000 0.00279 0.00279 2.20321 A12 1.41689 0.00002 0.00000 0.00117 0.00118 1.41806 A13 2.08920 0.00010 0.00000 0.00076 0.00076 2.08996 A14 2.10267 -0.00010 0.00000 -0.00021 -0.00022 2.10246 A15 1.44897 -0.00007 0.00000 -0.00080 -0.00080 1.44817 A16 2.02297 0.00001 0.00000 -0.00111 -0.00111 2.02186 A17 1.73922 0.00000 0.00000 0.00026 0.00026 1.73948 A18 2.19939 0.00000 0.00000 0.00135 0.00135 2.20074 A19 1.41659 0.00001 0.00000 0.00083 0.00083 1.41742 A20 2.06179 -0.00007 0.00000 -0.00049 -0.00049 2.06130 A21 1.57288 -0.00002 0.00000 -0.00085 -0.00085 1.57202 A22 2.10244 0.00000 0.00000 -0.00216 -0.00218 2.10026 A23 2.10720 0.00005 0.00000 0.00152 0.00152 2.10872 A24 2.02544 -0.00001 0.00000 -0.00481 -0.00481 2.02063 A25 1.92338 0.00001 0.00000 0.00075 0.00075 1.92413 A26 1.87298 0.00005 0.00000 0.00084 0.00084 1.87382 A27 1.98148 -0.00001 0.00000 -0.00040 -0.00040 1.98108 A28 1.85502 0.00001 0.00000 0.00064 0.00064 1.85566 A29 1.92019 -0.00003 0.00000 -0.00071 -0.00071 1.91948 A30 1.90584 -0.00002 0.00000 -0.00104 -0.00104 1.90480 A31 1.86821 -0.00010 0.00000 -0.00126 -0.00126 1.86695 A32 1.98135 0.00001 0.00000 -0.00024 -0.00024 1.98111 A33 1.92468 -0.00003 0.00000 -0.00149 -0.00149 1.92319 A34 1.87218 0.00007 0.00000 0.00191 0.00191 1.87409 A35 1.91896 0.00000 0.00000 0.00179 0.00178 1.92075 A36 1.90584 -0.00003 0.00000 -0.00134 -0.00134 1.90449 A37 1.85596 -0.00002 0.00000 -0.00068 -0.00067 1.85529 A38 1.86671 -0.00008 0.00000 -0.00119 -0.00119 1.86551 A39 1.88402 -0.00007 0.00000 -0.00087 -0.00088 1.88314 A40 1.87485 0.00005 0.00000 0.00010 0.00010 1.87495 A41 1.74295 -0.00006 0.00000 -0.00184 -0.00184 1.74112 A42 0.86117 0.00005 0.00000 0.00053 0.00053 0.86170 A43 1.56750 0.00004 0.00000 0.00006 0.00006 1.56756 A44 1.36999 -0.00005 0.00000 -0.00435 -0.00434 1.36564 A45 2.28976 0.00003 0.00000 -0.00108 -0.00108 2.28868 A46 2.31546 0.00005 0.00000 -0.00013 -0.00013 2.31533 A47 1.30285 -0.00003 0.00000 -0.00505 -0.00504 1.29781 A48 1.56882 -0.00002 0.00000 -0.00132 -0.00132 1.56749 A49 2.19700 0.00006 0.00000 0.00360 0.00359 2.20059 A50 1.86778 -0.00007 0.00000 -0.00086 -0.00086 1.86692 A51 2.10104 0.00002 0.00000 0.00098 0.00097 2.10201 A52 0.86196 0.00006 0.00000 0.00111 0.00111 0.86308 A53 1.56895 0.00003 0.00000 0.00015 0.00015 1.56910 A54 1.37276 -0.00009 0.00000 -0.00621 -0.00620 1.36656 A55 2.28896 0.00005 0.00000 -0.00033 -0.00033 2.28863 A56 1.87517 0.00006 0.00000 0.00077 0.00077 1.87594 A57 1.74152 -0.00005 0.00000 -0.00151 -0.00151 1.74000 A58 2.31633 0.00006 0.00000 0.00085 0.00085 2.31718 A59 1.30719 -0.00006 0.00000 -0.00676 -0.00675 1.30044 A60 1.56644 -0.00001 0.00000 -0.00122 -0.00122 1.56523 A61 2.19673 0.00005 0.00000 0.00313 0.00311 2.19984 A62 1.86726 -0.00008 0.00000 -0.00034 -0.00034 1.86692 A63 2.09989 0.00005 0.00000 0.00146 0.00144 2.10133 A64 1.54324 -0.00004 0.00000 -0.00215 -0.00215 1.54109 A65 1.60702 0.00016 0.00000 0.00263 0.00263 1.60965 A66 1.55934 -0.00010 0.00000 -0.00011 -0.00011 1.55923 A67 1.90279 0.00010 0.00000 0.00108 0.00108 1.90387 A68 2.02669 -0.00009 0.00000 -0.00088 -0.00088 2.02581 A69 2.35371 -0.00001 0.00000 -0.00020 -0.00020 2.35351 A70 1.54048 -0.00005 0.00000 -0.00412 -0.00412 1.53636 A71 1.60731 0.00017 0.00000 0.00263 0.00264 1.60994 A72 1.56198 -0.00011 0.00000 -0.00066 -0.00066 1.56131 A73 1.90280 0.00012 0.00000 0.00093 0.00093 1.90373 A74 2.02661 -0.00008 0.00000 -0.00041 -0.00042 2.02619 A75 2.35377 -0.00004 0.00000 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-2.93534 D56 -1.07392 0.00002 0.00000 0.00040 0.00040 -1.07352 D57 0.87144 -0.00007 0.00000 -0.00125 -0.00125 0.87019 D58 2.68076 -0.00005 0.00000 -0.00038 -0.00039 2.68038 D59 -0.00120 0.00002 0.00000 0.00094 0.00094 -0.00026 D60 -2.21396 -0.00005 0.00000 -0.00343 -0.00344 -2.21739 D61 1.96590 -0.00003 0.00000 -0.00057 -0.00057 1.96533 D62 -1.43084 -0.00006 0.00000 -0.00503 -0.00502 -1.43587 D63 2.17038 0.00000 0.00000 -0.00370 -0.00370 2.16668 D64 -0.04238 -0.00006 0.00000 -0.00808 -0.00808 -0.05045 D65 -2.14571 -0.00005 0.00000 -0.00521 -0.00521 -2.15092 D66 -0.73914 0.00002 0.00000 0.00242 0.00242 -0.73672 D67 -2.76315 -0.00004 0.00000 0.00069 0.00069 -2.76246 D68 1.45879 -0.00001 0.00000 0.00194 0.00194 1.46073 D69 0.00079 0.00000 0.00000 0.00008 0.00008 0.00088 D70 2.16606 -0.00003 0.00000 -0.00067 -0.00067 2.16538 D71 -2.08710 -0.00006 0.00000 -0.00125 -0.00125 -2.08835 D72 -2.16381 0.00003 0.00000 -0.00006 -0.00006 -2.16387 D73 0.00145 0.00000 0.00000 -0.00082 -0.00082 0.00064 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0.00000 0.00184 0.00184 0.01076 D129 -3.12946 0.00001 0.00000 0.00295 0.00296 -3.12650 D130 -2.05228 0.00004 0.00000 0.00841 0.00841 -2.04387 D131 2.67678 0.00002 0.00000 0.00975 0.00975 2.68653 D132 -0.46159 0.00005 0.00000 0.01087 0.01087 -0.45073 D133 0.27773 0.00000 0.00000 0.00044 0.00043 0.27817 D134 1.82904 0.00001 0.00000 -0.00299 -0.00299 1.82605 D135 -1.31696 -0.00001 0.00000 -0.00122 -0.00122 -1.31818 D136 0.38991 0.00003 0.00000 0.00087 0.00087 0.39078 D137 1.94121 0.00003 0.00000 -0.00255 -0.00255 1.93866 D138 -1.20479 0.00002 0.00000 -0.00078 -0.00078 -1.20557 D139 0.79683 0.00004 0.00000 0.00105 0.00105 0.79788 D140 2.34814 0.00004 0.00000 -0.00238 -0.00238 2.34576 D141 -0.79786 0.00003 0.00000 -0.00061 -0.00061 -0.79847 D142 -1.56060 0.00000 0.00000 0.00074 0.00074 -1.55986 D143 -0.00929 0.00001 0.00000 -0.00268 -0.00268 -0.01197 D144 3.12789 -0.00001 0.00000 -0.00091 -0.00091 3.12697 D145 2.05834 -0.00004 0.00000 -0.00792 -0.00792 2.05042 D146 -2.67354 -0.00004 0.00000 -0.01134 -0.01134 -2.68488 D147 0.46364 -0.00005 0.00000 -0.00957 -0.00957 0.45407 Item Value Threshold Converged? Maximum Force 0.000504 0.000450 NO RMS Force 0.000085 0.000300 YES Maximum Displacement 0.013886 0.001800 NO RMS Displacement 0.002397 0.001200 NO Predicted change in Energy=-1.461006D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.312685 -0.700871 -0.666981 2 6 0 1.375876 -1.355662 0.133300 3 6 0 1.381926 1.355860 0.131897 4 6 0 2.315202 0.696480 -0.668052 5 6 0 0.973546 -0.759341 1.438855 6 1 0 -0.038555 -1.140495 1.745134 7 1 0 1.699829 -1.130140 2.215780 8 6 0 0.977645 0.763156 1.438075 9 1 0 -0.031730 1.151408 1.744465 10 1 0 1.706553 1.130504 2.214175 11 1 0 1.224901 2.441921 0.027897 12 1 0 1.217285 -2.441897 0.032549 13 8 0 -2.069971 -0.000390 0.280404 14 6 0 -0.286344 0.704072 -1.096184 15 6 0 -0.286033 -0.706276 -1.094999 16 1 0 0.073841 1.346961 -1.902796 17 1 0 0.072803 -1.349771 -1.901890 18 6 0 -1.418951 1.138800 -0.234369 19 8 0 -1.881205 2.217682 0.100045 20 6 0 -1.419253 -1.140128 -0.233131 21 8 0 -1.880802 -2.218779 0.102916 22 1 0 2.921744 1.250240 -1.399311 23 1 0 2.917992 -1.258004 -1.396723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395283 0.000000 3 C 2.394715 2.711529 0.000000 4 C 1.397354 2.394951 1.394885 0.000000 5 C 2.496248 1.490617 2.519719 2.891109 0.000000 6 H 3.397042 2.155207 3.294250 3.839025 1.124026 7 H 2.978284 2.119559 3.259421 3.468676 1.126318 8 C 2.890842 2.520003 1.490249 2.495852 1.522503 9 H 3.839569 3.295847 2.154205 3.396364 2.180583 10 H 3.467332 3.258897 2.119446 2.977594 2.170238 11 H 3.397539 3.802044 1.102271 2.172479 3.507429 12 H 2.172652 1.102365 3.802622 3.397893 2.206377 13 O 4.538269 3.705706 3.711746 4.540367 3.343802 14 C 2.985470 2.918409 2.171666 2.636550 3.186741 15 C 2.633736 2.166186 2.922288 2.986040 2.830154 16 H 3.276168 3.625625 2.418913 2.640344 4.051248 17 H 2.638777 2.416616 3.629122 3.276866 3.510060 18 C 4.182900 3.764118 2.833051 3.785185 3.482336 19 O 5.166720 4.835129 3.375171 4.529223 4.336437 20 C 3.782662 2.827273 3.769589 4.184308 2.943811 21 O 4.525718 3.369250 4.839863 5.167164 3.473039 22 H 2.171196 3.395487 2.174119 1.099674 3.986110 23 H 1.099690 2.174542 3.395360 2.171251 3.474196 6 7 8 9 10 6 H 0.000000 7 H 1.800998 0.000000 8 C 2.179641 2.170471 0.000000 9 H 2.291913 2.902739 1.124034 0.000000 10 H 2.902212 2.260654 1.126313 1.800748 0.000000 11 H 4.168804 4.215686 2.206352 2.488203 2.594536 12 H 2.490729 2.592307 3.507891 4.171635 4.214371 13 O 2.751713 4.385591 3.348308 2.761257 4.390959 14 C 3.396602 4.275315 2.832601 2.886906 3.887410 15 C 2.883773 3.883886 3.189448 3.402678 4.277242 16 H 4.416725 5.073710 3.509859 3.654026 4.434192 17 H 3.654721 4.432907 4.054451 4.422978 5.075716 18 C 3.319504 4.569257 2.946498 2.416677 3.970417 19 O 4.168816 5.339294 3.475485 2.694739 4.303895 20 C 2.412438 3.965594 3.487197 3.329751 4.573373 21 O 2.693223 4.297703 4.341118 4.179942 5.342680 22 H 4.936245 4.497573 3.473836 4.314639 3.814224 23 H 4.315814 3.814505 3.985740 4.936922 4.495681 11 12 13 14 15 11 H 0.000000 12 H 4.883826 0.000000 13 O 4.109114 4.102248 0.000000 14 C 2.562721 3.664977 2.360632 0.000000 15 C 3.668101 2.558068 2.360602 1.410348 0.000000 16 H 2.500290 4.405505 3.343299 1.092549 2.235582 17 H 4.407758 2.498927 3.342861 2.235267 1.092667 18 C 2.959199 4.454479 1.409458 1.488124 2.329913 19 O 3.115025 5.596149 2.233384 2.503111 3.538678 20 C 4.459906 2.952375 1.409310 2.330110 1.488365 21 O 5.601173 3.106908 2.233503 3.538812 2.503189 22 H 2.517201 4.311297 5.413200 3.268335 3.769667 23 H 4.311096 2.517306 5.410557 3.769329 3.265152 16 17 18 19 20 16 H 0.000000 17 H 2.696732 0.000000 18 C 2.248424 3.346482 0.000000 19 O 2.931166 4.533499 1.220450 0.000000 20 C 3.347047 2.248319 2.278929 3.405774 0.000000 21 O 4.534095 2.931041 3.405937 4.436462 1.220428 22 H 2.893683 3.889615 4.495680 5.123703 5.090981 23 H 3.889878 2.891144 5.089678 6.111711 4.492164 21 22 23 21 O 0.000000 22 H 6.111892 0.000000 23 H 5.118636 2.508249 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306415 -0.703075 -0.662877 2 6 0 1.366946 -1.356823 0.135137 3 6 0 1.376030 1.354690 0.133770 4 6 0 2.310496 0.694273 -0.663931 5 6 0 0.962136 -0.760060 1.439721 6 1 0 -0.051127 -1.140084 1.743555 7 1 0 1.686128 -1.131675 2.218394 8 6 0 0.967938 0.762431 1.438965 9 1 0 -0.041739 1.151809 1.742922 10 1 0 1.695382 1.128960 2.216824 11 1 0 1.220470 2.440927 0.029401 12 1 0 1.207385 -2.442880 0.033994 13 8 0 -2.077728 0.002298 0.273939 14 6 0 -0.290000 0.704774 -1.098336 15 6 0 -0.291268 -0.705574 -1.097163 16 1 0 0.072848 1.347265 -1.904072 17 1 0 0.068794 -1.349464 -1.903191 18 6 0 -1.424196 1.140763 -0.239252 19 8 0 -1.886049 2.220159 0.094055 20 6 0 -1.427047 -1.138164 -0.238034 21 8 0 -1.890611 -2.216300 0.096889 22 1 0 2.919418 1.247358 -1.393720 23 1 0 2.912857 -1.260881 -1.391162 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2205634 0.8801611 0.6749460 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5257782749 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504107551193E-01 A.U. after 13 cycles Convg = 0.5966D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000518557 0.000655713 0.000416139 2 6 0.000404044 0.000532184 0.000234168 3 6 0.000174294 -0.000514136 0.000061729 4 6 -0.000488311 -0.000730786 0.000255498 5 6 0.000320443 0.000188002 -0.000444380 6 1 0.000101655 -0.000073053 0.000017981 7 1 -0.000101857 0.000006087 -0.000163732 8 6 0.000299861 -0.000135097 -0.000359535 9 1 0.000035265 -0.000059809 0.000027986 10 1 -0.000069526 0.000026468 -0.000157001 11 1 -0.000011347 -0.000057351 -0.000014090 12 1 -0.000023249 0.000082282 -0.000014228 13 8 -0.000078453 -0.000019839 -0.000039963 14 6 0.000287798 0.000049010 0.000201699 15 6 0.000184316 -0.000017234 -0.000029607 16 1 -0.000238542 -0.000124511 -0.000171354 17 1 -0.000257293 0.000124371 -0.000206307 18 6 0.000096492 0.000161757 -0.000178473 19 8 -0.000014903 0.000277771 0.000103197 20 6 0.000121848 -0.000081048 -0.000072792 21 8 -0.000073758 -0.000291070 0.000055467 22 1 -0.000058282 0.000015768 0.000230994 23 1 -0.000091937 -0.000015478 0.000246603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730786 RMS 0.000240161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000812310 RMS 0.000117428 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 2 3 4 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04719 0.00474 0.00655 0.01124 0.01457 Eigenvalues --- 0.01747 0.01848 0.01991 0.02295 0.02357 Eigenvalues --- 0.02595 0.02781 0.02887 0.02951 0.02991 Eigenvalues --- 0.03238 0.03363 0.03670 0.03772 0.04516 Eigenvalues --- 0.04786 0.05032 0.05152 0.05672 0.06234 Eigenvalues --- 0.06371 0.06484 0.06930 0.07387 0.07595 Eigenvalues --- 0.08493 0.09309 0.09476 0.10538 0.10792 Eigenvalues --- 0.12820 0.13536 0.16372 0.17645 0.17677 Eigenvalues --- 0.22117 0.23660 0.25611 0.26099 0.27074 Eigenvalues --- 0.27149 0.29109 0.29207 0.29377 0.29480 Eigenvalues --- 0.31053 0.31076 0.31115 0.32076 0.33791 Eigenvalues --- 0.33813 0.35103 0.38361 0.42046 0.45975 Eigenvalues --- 0.57505 0.94854 0.98845 Eigenvectors required to have negative eigenvalues: R12 R7 R23 R24 R13 1 0.37992 0.36014 0.22957 0.21120 0.18830 R8 R14 R3 D116 D112 1 0.18153 0.15810 0.14626 0.12281 -0.11964 RFO step: Lambda0=1.371309240D-08 Lambda=-1.54636468D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00119926 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63670 -0.00063 0.00000 -0.00204 -0.00204 2.63467 R2 2.64062 -0.00081 0.00000 -0.00123 -0.00123 2.63939 R3 4.97704 -0.00017 0.00000 0.00301 0.00301 4.98005 R4 2.07811 -0.00021 0.00000 -0.00044 -0.00044 2.07767 R5 2.81686 -0.00065 0.00000 -0.00184 -0.00184 2.81502 R6 2.08317 0.00000 0.00000 -0.00020 -0.00020 2.08297 R7 4.09350 0.00006 0.00000 0.00781 0.00781 4.10131 R8 4.56674 0.00015 0.00000 0.00989 0.00989 4.57663 R9 2.63595 -0.00053 0.00000 -0.00115 -0.00115 2.63480 R10 2.81616 -0.00059 0.00000 -0.00110 -0.00110 2.81507 R11 2.08299 0.00002 0.00000 -0.00002 -0.00002 2.08298 R12 4.10385 -0.00001 0.00000 -0.00288 -0.00288 4.10097 R13 4.57108 0.00008 0.00000 0.00227 0.00227 4.57336 R14 4.98236 -0.00017 0.00000 -0.00142 -0.00142 4.98094 R15 2.07808 -0.00018 0.00000 -0.00043 -0.00043 2.07765 R16 2.12410 0.00001 0.00000 -0.00005 -0.00005 2.12405 R17 2.12843 -0.00018 0.00000 -0.00042 -0.00042 2.12801 R18 2.87711 -0.00034 0.00000 -0.00079 -0.00079 2.87633 R19 4.55885 0.00002 0.00000 0.00492 0.00492 4.56376 R20 2.12412 0.00002 0.00000 -0.00014 -0.00014 2.12398 R21 2.12842 -0.00014 0.00000 -0.00038 -0.00038 2.12804 R22 4.56686 0.00001 0.00000 0.00238 0.00238 4.56924 R23 4.84284 -0.00009 0.00000 -0.00506 -0.00507 4.83777 R24 4.83405 -0.00006 0.00000 0.00382 0.00382 4.83786 R25 2.66349 0.00021 0.00000 0.00037 0.00037 2.66386 R26 2.66321 0.00018 0.00000 0.00069 0.00069 2.66390 R27 2.66517 -0.00017 0.00000 -0.00051 -0.00051 2.66466 R28 2.06462 -0.00007 0.00000 0.00006 0.00006 2.06468 R29 2.81215 -0.00007 0.00000 0.00018 0.00018 2.81232 R30 2.06484 -0.00007 0.00000 -0.00018 -0.00018 2.06466 R31 2.81260 -0.00006 0.00000 -0.00026 -0.00026 2.81235 R32 2.30632 0.00028 0.00000 0.00018 0.00018 2.30650 R33 2.30627 0.00030 0.00000 0.00023 0.00023 2.30650 A1 2.06115 0.00011 0.00000 0.00047 0.00047 2.06162 A2 2.10880 -0.00007 0.00000 -0.00106 -0.00106 2.10774 A3 1.57450 0.00006 0.00000 -0.00127 -0.00127 1.57323 A4 2.10033 -0.00003 0.00000 0.00098 0.00098 2.10131 A5 2.01998 -0.00005 0.00000 0.00142 0.00143 2.02141 A6 2.08959 -0.00011 0.00000 -0.00006 -0.00007 2.08952 A7 2.10203 0.00010 0.00000 0.00054 0.00054 2.10257 A8 1.44835 0.00009 0.00000 -0.00080 -0.00081 1.44754 A9 2.02130 -0.00001 0.00000 0.00090 0.00090 2.02219 A10 1.74125 0.00007 0.00000 -0.00056 -0.00056 1.74069 A11 2.20321 0.00004 0.00000 -0.00160 -0.00160 2.20162 A12 1.41806 -0.00002 0.00000 -0.00081 -0.00081 1.41725 A13 2.08996 -0.00014 0.00000 -0.00084 -0.00084 2.08912 A14 2.10246 0.00012 0.00000 0.00007 0.00007 2.10253 A15 1.44817 0.00009 0.00000 0.00064 0.00064 1.44881 A16 2.02186 -0.00001 0.00000 0.00045 0.00045 2.02231 A17 1.73948 0.00008 0.00000 0.00139 0.00139 1.74087 A18 2.20074 0.00006 0.00000 0.00124 0.00124 2.20197 A19 1.41742 -0.00001 0.00000 -0.00104 -0.00104 1.41638 A20 2.06130 0.00010 0.00000 0.00016 0.00016 2.06146 A21 1.57202 0.00007 0.00000 0.00142 0.00142 1.57344 A22 2.10026 -0.00002 0.00000 0.00104 0.00104 2.10130 A23 2.10872 -0.00008 0.00000 -0.00078 -0.00078 2.10794 A24 2.02063 -0.00004 0.00000 0.00107 0.00107 2.02169 A25 1.92413 -0.00001 0.00000 -0.00052 -0.00052 1.92361 A26 1.87382 -0.00005 0.00000 -0.00051 -0.00051 1.87331 A27 1.98108 0.00001 0.00000 0.00018 0.00018 1.98126 A28 1.85566 -0.00002 0.00000 -0.00039 -0.00039 1.85527 A29 1.91948 0.00005 0.00000 0.00066 0.00066 1.92014 A30 1.90480 0.00001 0.00000 0.00052 0.00052 1.90532 A31 1.86695 0.00004 0.00000 0.00034 0.00034 1.86729 A32 1.98111 -0.00002 0.00000 0.00010 0.00010 1.98121 A33 1.92319 0.00000 0.00000 0.00066 0.00066 1.92385 A34 1.87409 -0.00004 0.00000 -0.00109 -0.00109 1.87300 A35 1.92075 0.00006 0.00000 -0.00069 -0.00069 1.92005 A36 1.90449 0.00001 0.00000 0.00074 0.00074 1.90523 A37 1.85529 -0.00001 0.00000 0.00030 0.00030 1.85559 A38 1.86551 0.00002 0.00000 -0.00038 -0.00038 1.86513 A39 1.88314 0.00003 0.00000 0.00047 0.00047 1.88361 A40 1.87495 -0.00008 0.00000 0.00040 0.00040 1.87535 A41 1.74112 0.00000 0.00000 0.00014 0.00013 1.74125 A42 0.86170 -0.00005 0.00000 0.00037 0.00037 0.86207 A43 1.56756 -0.00007 0.00000 0.00025 0.00025 1.56782 A44 1.36564 0.00012 0.00000 0.00212 0.00212 1.36776 A45 2.28868 -0.00010 0.00000 0.00004 0.00004 2.28872 A46 2.31533 -0.00007 0.00000 0.00098 0.00098 2.31631 A47 1.29781 0.00007 0.00000 0.00223 0.00223 1.30004 A48 1.56749 -0.00004 0.00000 -0.00020 -0.00020 1.56729 A49 2.20059 -0.00007 0.00000 -0.00170 -0.00170 2.19889 A50 1.86692 0.00011 0.00000 0.00039 0.00039 1.86731 A51 2.10201 -0.00003 0.00000 -0.00038 -0.00039 2.10162 A52 0.86308 -0.00008 0.00000 -0.00094 -0.00094 0.86213 A53 1.56910 -0.00006 0.00000 -0.00040 -0.00040 1.56870 A54 1.36656 0.00012 0.00000 0.00145 0.00145 1.36801 A55 2.28863 -0.00012 0.00000 -0.00097 -0.00097 2.28766 A56 1.87594 -0.00010 0.00000 -0.00097 -0.00097 1.87497 A57 1.74000 0.00001 0.00000 -0.00017 -0.00017 1.73983 A58 2.31718 -0.00009 0.00000 -0.00127 -0.00127 2.31591 A59 1.30044 0.00008 0.00000 0.00187 0.00187 1.30231 A60 1.56523 -0.00003 0.00000 -0.00009 -0.00009 1.56513 A61 2.19984 -0.00006 0.00000 -0.00078 -0.00078 2.19906 A62 1.86692 0.00010 0.00000 0.00040 0.00040 1.86732 A63 2.10133 -0.00004 0.00000 0.00006 0.00006 2.10139 A64 1.54109 0.00001 0.00000 0.00039 0.00039 1.54148 A65 1.60965 -0.00010 0.00000 -0.00059 -0.00059 1.60906 A66 1.55923 0.00005 0.00000 -0.00033 -0.00033 1.55890 A67 1.90387 -0.00013 0.00000 -0.00066 -0.00066 1.90320 A68 2.02581 0.00010 0.00000 0.00065 0.00065 2.02646 A69 2.35351 0.00002 0.00000 0.00002 0.00002 2.35352 A70 1.53636 0.00003 0.00000 0.00162 0.00162 1.53798 A71 1.60994 -0.00011 0.00000 -0.00048 -0.00048 1.60946 A72 1.56131 0.00006 0.00000 -0.00040 -0.00040 1.56091 A73 1.90373 -0.00012 0.00000 -0.00056 -0.00056 1.90317 A74 2.02619 0.00010 0.00000 0.00024 0.00024 2.02643 A75 2.35326 0.00001 0.00000 0.00032 0.00032 2.35357 D1 -0.59973 -0.00005 0.00000 0.00066 0.00066 -0.59907 D2 2.95213 0.00002 0.00000 -0.00339 -0.00339 2.94875 D3 1.63412 0.00001 0.00000 -0.00176 -0.00176 1.63237 D4 2.71326 -0.00010 0.00000 -0.00205 -0.00204 2.71122 D5 -0.01806 -0.00003 0.00000 -0.00610 -0.00609 -0.02415 D6 -1.33607 -0.00003 0.00000 -0.00447 -0.00446 -1.34053 D7 0.00103 -0.00001 0.00000 -0.00055 -0.00055 0.00049 D8 -0.87038 -0.00006 0.00000 -0.00066 -0.00066 -0.87104 D9 -2.96999 -0.00005 0.00000 -0.00327 -0.00327 -2.97326 D10 0.87155 0.00007 0.00000 0.00074 0.00074 0.87229 D11 0.00014 0.00001 0.00000 0.00063 0.00063 0.00077 D12 -2.09947 0.00002 0.00000 -0.00198 -0.00198 -2.10146 D13 2.97209 0.00003 0.00000 0.00194 0.00194 2.97403 D14 2.10068 -0.00002 0.00000 0.00183 0.00183 2.10251 D15 0.00107 -0.00001 0.00000 -0.00078 -0.00078 0.00028 D16 -2.67958 -0.00007 0.00000 -0.00081 -0.00081 -2.68039 D17 -0.00026 -0.00002 0.00000 -0.00118 -0.00118 -0.00144 D18 2.21556 -0.00008 0.00000 -0.00211 -0.00211 2.21344 D19 -1.96727 -0.00006 0.00000 -0.00100 -0.00100 -1.96828 D20 1.43535 -0.00006 0.00000 -0.00168 -0.00168 1.43367 D21 -2.16851 -0.00001 0.00000 -0.00205 -0.00205 -2.17056 D22 0.04730 -0.00007 0.00000 -0.00298 -0.00298 0.04432 D23 2.14766 -0.00005 0.00000 -0.00187 -0.00187 2.14579 D24 2.73518 0.00009 0.00000 -0.00048 -0.00048 2.73471 D25 -1.53366 0.00004 0.00000 -0.00149 -0.00149 -1.53515 D26 0.57297 0.00002 0.00000 -0.00108 -0.00108 0.57189 D27 -0.79837 0.00004 0.00000 0.00332 0.00332 -0.79504 D28 1.21597 -0.00001 0.00000 0.00231 0.00231 1.21828 D29 -2.96058 -0.00003 0.00000 0.00272 0.00273 -2.95786 D30 1.00799 0.00000 0.00000 0.00122 0.00122 1.00921 D31 3.02233 -0.00005 0.00000 0.00021 0.00021 3.02254 D32 -1.15422 -0.00007 0.00000 0.00062 0.00062 -1.15360 D33 0.91786 0.00003 0.00000 0.00199 0.00199 0.91985 D34 2.93220 -0.00002 0.00000 0.00098 0.00098 2.93317 D35 -1.24435 -0.00004 0.00000 0.00139 0.00139 -1.24296 D36 1.07118 0.00001 0.00000 -0.00040 -0.00040 1.07078 D37 -0.87238 -0.00007 0.00000 -0.00047 -0.00047 -0.87286 D38 0.59883 0.00006 0.00000 0.00055 0.00055 0.59938 D39 -2.71419 0.00011 0.00000 0.00347 0.00347 -2.71072 D40 -2.94909 -0.00004 0.00000 -0.00023 -0.00023 -2.94932 D41 0.02108 0.00001 0.00000 0.00269 0.00269 0.02377 D42 -1.63207 -0.00003 0.00000 -0.00108 -0.00108 -1.63316 D43 1.33809 0.00003 0.00000 0.00184 0.00184 1.33993 D44 -0.57409 -0.00001 0.00000 -0.00082 -0.00082 -0.57492 D45 -2.73727 -0.00007 0.00000 -0.00050 -0.00049 -2.73776 D46 1.53236 -0.00003 0.00000 -0.00059 -0.00059 1.53177 D47 2.95572 0.00005 0.00000 -0.00001 -0.00001 2.95571 D48 0.79255 -0.00001 0.00000 0.00032 0.00032 0.79286 D49 -1.22101 0.00003 0.00000 0.00022 0.00022 -1.22079 D50 1.15047 0.00007 0.00000 0.00071 0.00071 1.15118 D51 -1.01271 0.00001 0.00000 0.00104 0.00104 -1.01167 D52 -3.02626 0.00005 0.00000 0.00095 0.00095 -3.02532 D53 1.24139 0.00004 0.00000 0.00032 0.00032 1.24171 D54 -0.92178 -0.00002 0.00000 0.00064 0.00065 -0.92114 D55 -2.93534 0.00001 0.00000 0.00055 0.00055 -2.93479 D56 -1.07352 -0.00001 0.00000 0.00007 0.00007 -1.07345 D57 0.87019 0.00008 0.00000 0.00067 0.00067 0.87086 D58 2.68038 0.00005 0.00000 -0.00017 -0.00017 2.68021 D59 -0.00026 -0.00002 0.00000 -0.00118 -0.00118 -0.00144 D60 -2.21739 0.00006 0.00000 0.00099 0.00099 -2.21641 D61 1.96533 0.00002 0.00000 -0.00039 -0.00039 1.96494 D62 -1.43587 0.00006 0.00000 0.00222 0.00222 -1.43365 D63 2.16668 -0.00001 0.00000 0.00121 0.00121 2.16789 D64 -0.05045 0.00006 0.00000 0.00338 0.00338 -0.04708 D65 -2.15092 0.00003 0.00000 0.00200 0.00200 -2.14892 D66 -0.73672 -0.00002 0.00000 -0.00234 -0.00234 -0.73906 D67 -2.76246 0.00005 0.00000 -0.00126 -0.00126 -2.76372 D68 1.46073 0.00002 0.00000 -0.00201 -0.00201 1.45872 D69 0.00088 0.00000 0.00000 0.00116 0.00116 0.00204 D70 2.16538 0.00003 0.00000 0.00157 0.00157 2.16695 D71 -2.08835 0.00006 0.00000 0.00197 0.00197 -2.08638 D72 -2.16387 -0.00003 0.00000 0.00121 0.00121 -2.16266 D73 0.00064 0.00000 0.00000 0.00162 0.00162 0.00225 D74 2.03009 0.00002 0.00000 0.00201 0.00202 2.03210 D75 2.08995 -0.00005 0.00000 0.00100 0.00100 2.09096 D76 -2.02872 -0.00001 0.00000 0.00141 0.00141 -2.02732 D77 0.00073 0.00001 0.00000 0.00181 0.00181 0.00253 D78 -1.83633 0.00007 0.00000 0.00170 0.00170 -1.83464 D79 0.06644 -0.00004 0.00000 0.00120 0.00120 0.06764 D80 2.41998 -0.00003 0.00000 0.00148 0.00148 2.42147 D81 0.74504 -0.00002 0.00000 -0.00255 -0.00255 0.74249 D82 -1.45268 -0.00004 0.00000 -0.00265 -0.00265 -1.45533 D83 2.77042 -0.00008 0.00000 -0.00334 -0.00334 2.76709 D84 1.82852 -0.00004 0.00000 0.00157 0.00157 1.83009 D85 -0.07454 0.00008 0.00000 0.00221 0.00221 -0.07232 D86 -2.42823 0.00006 0.00000 0.00222 0.00222 -2.42600 D87 -1.61989 0.00011 0.00000 0.00187 0.00187 -1.61802 D88 -0.01825 0.00001 0.00000 0.00139 0.00139 -0.01686 D89 3.11992 0.00005 0.00000 0.00207 0.00207 3.12200 D90 1.61902 -0.00012 0.00000 -0.00179 -0.00179 1.61723 D91 0.01869 -0.00002 0.00000 -0.00185 -0.00185 0.01685 D92 -3.12081 -0.00004 0.00000 -0.00145 -0.00145 -3.12226 D93 -0.47150 0.00014 0.00000 0.00084 0.00084 -0.47066 D94 0.00157 0.00000 0.00000 0.00016 0.00016 0.00173 D95 0.00829 0.00000 0.00000 0.00019 0.00019 0.00848 D96 -1.78748 0.00002 0.00000 -0.00082 -0.00082 -1.78831 D97 1.85688 0.00001 0.00000 -0.00026 -0.00026 1.85662 D98 0.00014 0.00001 0.00000 0.00063 0.00063 0.00076 D99 0.47321 -0.00013 0.00000 -0.00006 -0.00006 0.47315 D100 0.47992 -0.00013 0.00000 -0.00002 -0.00002 0.47990 D101 -1.31584 -0.00011 0.00000 -0.00104 -0.00104 -1.31688 D102 2.32852 -0.00011 0.00000 -0.00048 -0.00048 2.32804 D103 -0.47679 0.00014 0.00000 0.00104 0.00104 -0.47574 D104 -0.00372 0.00000 0.00000 0.00036 0.00036 -0.00335 D105 0.00300 0.00000 0.00000 0.00040 0.00040 0.00340 D106 -1.79277 0.00002 0.00000 -0.00062 -0.00062 -1.79339 D107 1.85159 0.00001 0.00000 -0.00006 -0.00006 1.85153 D108 1.31367 0.00012 0.00000 0.00380 0.00380 1.31747 D109 1.78674 -0.00002 0.00000 0.00312 0.00312 1.78986 D110 1.79346 -0.00002 0.00000 0.00315 0.00315 1.79661 D111 -0.00231 0.00000 0.00000 0.00214 0.00214 -0.00018 D112 -2.64114 -0.00001 0.00000 0.00270 0.00270 -2.63844 D113 -2.32766 0.00012 0.00000 0.00036 0.00036 -2.32730 D114 -1.85459 -0.00001 0.00000 -0.00032 -0.00032 -1.85491 D115 -1.84787 -0.00001 0.00000 -0.00029 -0.00029 -1.84816 D116 2.63954 0.00000 0.00000 -0.00130 -0.00130 2.63824 D117 0.00072 0.00000 0.00000 -0.00074 -0.00074 -0.00002 D118 -0.38646 0.00002 0.00000 -0.00080 -0.00080 -0.38726 D119 -1.93925 0.00005 0.00000 -0.00098 -0.00098 -1.94023 D120 1.20668 0.00000 0.00000 -0.00185 -0.00185 1.20483 D121 -0.27231 0.00002 0.00000 -0.00096 -0.00096 -0.27326 D122 -1.82509 0.00005 0.00000 -0.00114 -0.00115 -1.82624 D123 1.32084 0.00000 0.00000 -0.00202 -0.00202 1.31882 D124 -0.79315 0.00003 0.00000 -0.00128 -0.00128 -0.79443 D125 -2.34594 0.00005 0.00000 -0.00147 -0.00147 -2.34741 D126 0.79999 0.00000 0.00000 -0.00234 -0.00234 0.79765 D127 1.56354 -0.00003 0.00000 -0.00019 -0.00018 1.56336 D128 0.01076 -0.00001 0.00000 -0.00037 -0.00037 0.01038 D129 -3.12650 -0.00006 0.00000 -0.00124 -0.00124 -3.12774 D130 -2.04387 -0.00005 0.00000 -0.00386 -0.00386 -2.04773 D131 2.68653 -0.00002 0.00000 -0.00405 -0.00405 2.68248 D132 -0.45073 -0.00007 0.00000 -0.00492 -0.00492 -0.45565 D133 0.27817 -0.00003 0.00000 -0.00062 -0.00062 0.27755 D134 1.82605 -0.00004 0.00000 0.00091 0.00091 1.82696 D135 -1.31818 -0.00001 0.00000 0.00041 0.00041 -1.31778 D136 0.39078 -0.00005 0.00000 -0.00091 -0.00090 0.38987 D137 1.93866 -0.00006 0.00000 0.00063 0.00063 1.93929 D138 -1.20557 -0.00003 0.00000 0.00012 0.00012 -1.20545 D139 0.79788 -0.00006 0.00000 -0.00121 -0.00121 0.79667 D140 2.34576 -0.00007 0.00000 0.00032 0.00032 2.34609 D141 -0.79847 -0.00004 0.00000 -0.00018 -0.00018 -0.79865 D142 -1.55986 0.00002 0.00000 0.00009 0.00009 -1.55976 D143 -0.01197 0.00001 0.00000 0.00162 0.00162 -0.01035 D144 3.12697 0.00004 0.00000 0.00112 0.00112 3.12810 D145 2.05042 0.00002 0.00000 0.00092 0.00092 2.05134 D146 -2.68488 0.00001 0.00000 0.00245 0.00245 -2.68243 D147 0.45407 0.00005 0.00000 0.00195 0.00195 0.45601 Item Value Threshold Converged? Maximum Force 0.000812 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.006898 0.001800 NO RMS Displacement 0.001200 0.001200 YES Predicted change in Energy=-7.730891D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.312782 -0.700878 -0.665528 2 6 0 1.377916 -1.355966 0.134905 3 6 0 1.380669 1.354899 0.131343 4 6 0 2.314067 0.695824 -0.667655 5 6 0 0.975204 -0.759449 1.439138 6 1 0 -0.036438 -1.141856 1.745273 7 1 0 1.701441 -1.129849 2.215973 8 6 0 0.978236 0.762634 1.437629 9 1 0 -0.031179 1.149570 1.745277 10 1 0 1.707944 1.131579 2.211925 11 1 0 1.222927 2.440777 0.026607 12 1 0 1.217949 -2.441779 0.032945 13 8 0 -2.071355 0.000355 0.278752 14 6 0 -0.286671 0.704534 -1.096059 15 6 0 -0.287174 -0.705545 -1.095834 16 1 0 0.071901 1.346278 -1.904343 17 1 0 0.070748 -1.347949 -1.903869 18 6 0 -1.419323 1.139910 -0.234468 19 8 0 -1.880157 2.219144 0.101125 20 6 0 -1.420123 -1.139860 -0.234078 21 8 0 -1.881568 -2.218639 0.102136 22 1 0 2.921643 1.250439 -1.397063 23 1 0 2.919543 -1.258841 -1.393073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394205 0.000000 3 C 2.393753 2.710869 0.000000 4 C 1.396704 2.393809 1.394277 0.000000 5 C 2.494427 1.489642 2.518967 2.889455 0.000000 6 H 3.394887 2.153956 3.293440 3.837207 1.123999 7 H 2.976710 2.118169 3.259225 3.467521 1.126094 8 C 2.888971 2.518988 1.489669 2.494219 1.522087 9 H 3.838006 3.294929 2.154126 3.395336 2.179651 10 H 3.464602 3.257424 2.117972 2.974769 2.170275 11 H 3.396591 3.801448 1.102263 2.171969 3.506858 12 H 2.171925 1.102259 3.801436 3.396596 2.206023 13 O 4.539168 3.709147 3.711198 4.539966 3.347435 14 C 2.986250 2.920921 2.170140 2.635800 3.187914 15 C 2.635328 2.170320 2.921145 2.985570 2.832417 16 H 3.278270 3.628544 2.420116 2.641931 4.053259 17 H 2.641761 2.421849 3.628135 3.276845 3.512843 18 C 4.183649 3.767012 2.831959 3.784583 3.484578 19 O 5.166722 4.837106 3.373547 4.528029 4.337670 20 C 3.783310 2.830525 3.768526 4.183527 2.946516 21 O 4.526088 3.371871 4.838720 5.166239 3.475335 22 H 2.171058 3.394609 2.172910 1.099447 3.984007 23 H 1.099456 2.172732 3.394644 2.171070 3.471493 6 7 8 9 10 6 H 0.000000 7 H 1.800535 0.000000 8 C 2.179745 2.170331 0.000000 9 H 2.291431 2.901599 1.123960 0.000000 10 H 2.903298 2.261441 1.126112 1.800732 0.000000 11 H 4.168341 4.215646 2.206133 2.488739 2.593233 12 H 2.489047 2.592399 3.506974 4.170154 4.213898 13 O 2.756123 4.389098 3.350235 2.762917 4.393169 14 C 3.397784 4.276342 2.832479 2.887303 3.886337 15 C 2.885328 3.886217 3.189866 3.402777 4.277475 16 H 4.418398 5.075786 3.511533 3.656371 4.434681 17 H 3.656528 4.436194 4.055084 4.423150 5.076242 18 C 3.322378 4.571174 2.947293 2.417938 3.970480 19 O 4.171192 5.340054 3.475353 2.695542 4.302644 20 C 2.415040 3.968251 3.488010 3.329940 4.574623 21 O 2.695155 4.300200 4.341660 4.179555 5.344134 22 H 4.934328 4.495408 3.471349 4.313193 3.809461 23 H 4.312855 3.811249 3.983454 4.935224 4.492003 11 12 13 14 15 11 H 0.000000 12 H 4.882562 0.000000 13 O 4.107497 4.104140 0.000000 14 C 2.560040 3.665762 2.360312 0.000000 15 C 3.666008 2.560087 2.360314 1.410079 0.000000 16 H 2.500272 4.406346 3.342299 1.092581 2.234412 17 H 4.405530 2.502754 3.342209 2.234501 1.092572 18 C 2.956670 4.455919 1.409655 1.488218 2.330111 19 O 3.111881 5.597063 2.234085 2.503296 3.538942 20 C 4.458097 2.953933 1.409676 2.330131 1.488229 21 O 5.599442 3.108309 2.234087 3.538969 2.503333 22 H 2.515826 4.310448 5.413049 3.268317 3.770029 23 H 4.310588 2.515609 5.411990 3.771321 3.267647 16 17 18 19 20 16 H 0.000000 17 H 2.694227 0.000000 18 C 2.248293 3.346141 0.000000 19 O 2.931609 4.533231 1.220547 0.000000 20 C 3.346162 2.248155 2.279770 3.406890 0.000000 21 O 4.533280 2.931500 3.406879 4.437783 1.220547 22 H 2.896126 3.890511 4.495313 5.122523 5.090874 23 H 3.893212 2.895597 5.091378 6.112784 4.493342 21 22 23 21 O 0.000000 22 H 6.111705 0.000000 23 H 5.119328 2.509284 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306830 -0.700884 -0.663187 2 6 0 1.370583 -1.355923 0.135670 3 6 0 1.373622 1.354941 0.132276 4 6 0 2.308264 0.695818 -0.665227 5 6 0 0.965791 -0.759443 1.439276 6 1 0 -0.046393 -1.141763 1.743724 7 1 0 1.690712 -1.129965 2.217280 8 6 0 0.968982 0.762640 1.437864 9 1 0 -0.040897 1.149661 1.743876 10 1 0 1.697456 1.131463 2.213380 11 1 0 1.216165 2.440842 0.027347 12 1 0 1.210672 -2.441713 0.033381 13 8 0 -2.078780 0.000746 0.273931 14 6 0 -0.291766 0.704823 -1.097902 15 6 0 -0.292415 -0.705255 -1.097764 16 1 0 0.068200 1.346579 -1.905558 17 1 0 0.066767 -1.347648 -1.905248 18 6 0 -1.425787 1.140265 -0.238147 19 8 0 -1.887060 2.219527 0.096753 20 6 0 -1.426824 -1.139505 -0.237897 21 8 0 -1.888932 -2.218256 0.097493 22 1 0 2.917095 1.250414 -1.393603 23 1 0 2.914728 -1.258866 -1.389767 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204679 0.8799627 0.6747452 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5081956128 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504183619720E-01 A.U. after 13 cycles Convg = 0.4788D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107068 -0.000018994 -0.000056200 2 6 -0.000076340 -0.000133033 0.000046524 3 6 -0.000019480 0.000111062 0.000062481 4 6 0.000063531 0.000030012 0.000002153 5 6 -0.000036100 0.000021404 0.000034801 6 1 -0.000007138 -0.000014649 0.000069635 7 1 0.000018373 -0.000000304 0.000020737 8 6 -0.000025957 -0.000036771 0.000012717 9 1 -0.000020187 0.000029952 0.000040538 10 1 -0.000006641 0.000009638 0.000033957 11 1 -0.000007251 -0.000001069 0.000027168 12 1 0.000003041 -0.000012839 0.000026234 13 8 -0.000014663 -0.000005219 -0.000018764 14 6 0.000046313 -0.000021050 -0.000128337 15 6 -0.000019925 0.000010181 -0.000060633 16 1 -0.000103664 -0.000006644 -0.000082536 17 1 -0.000046514 0.000013615 -0.000054126 18 6 0.000050246 -0.000013203 0.000051205 19 8 0.000033782 -0.000077238 0.000006386 20 6 0.000023530 0.000035354 0.000036480 21 8 0.000028367 0.000072897 -0.000004885 22 1 0.000001820 0.000017945 -0.000028897 23 1 0.000007788 -0.000011047 -0.000036639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133033 RMS 0.000046673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000112197 RMS 0.000020889 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04679 0.00363 0.00654 0.01095 0.01336 Eigenvalues --- 0.01742 0.01834 0.01961 0.02280 0.02346 Eigenvalues --- 0.02556 0.02771 0.02870 0.02942 0.02982 Eigenvalues --- 0.03221 0.03355 0.03656 0.03769 0.04501 Eigenvalues --- 0.04786 0.05025 0.05153 0.05631 0.06137 Eigenvalues --- 0.06236 0.06473 0.06869 0.07397 0.07589 Eigenvalues --- 0.08449 0.09289 0.09472 0.10535 0.10789 Eigenvalues --- 0.12819 0.13535 0.16372 0.17644 0.17698 Eigenvalues --- 0.22125 0.23731 0.25646 0.26104 0.27077 Eigenvalues --- 0.27183 0.29127 0.29209 0.29471 0.29509 Eigenvalues --- 0.31053 0.31114 0.31141 0.32082 0.33794 Eigenvalues --- 0.33815 0.35221 0.38777 0.42049 0.46285 Eigenvalues --- 0.58027 0.94854 0.99038 Eigenvectors required to have negative eigenvalues: R12 R7 R23 R24 R13 1 0.37774 0.36501 0.22965 0.21958 0.19649 R8 R14 R3 D116 D38 1 0.18940 0.15759 0.15019 0.11819 -0.11798 RFO step: Lambda0=4.089257360D-09 Lambda=-1.24805979D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050434 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63467 0.00011 0.00000 0.00051 0.00051 2.63517 R2 2.63939 0.00008 0.00000 0.00034 0.00034 2.63973 R3 4.98005 0.00003 0.00000 0.00117 0.00117 4.98121 R4 2.07767 0.00003 0.00000 0.00017 0.00017 2.07784 R5 2.81502 0.00010 0.00000 0.00044 0.00044 2.81545 R6 2.08297 -0.00001 0.00000 -0.00002 -0.00002 2.08295 R7 4.10131 0.00001 0.00000 0.00237 0.00237 4.10369 R8 4.57663 0.00003 0.00000 0.00365 0.00365 4.58028 R9 2.63480 0.00008 0.00000 0.00046 0.00046 2.63526 R10 2.81507 0.00009 0.00000 0.00048 0.00048 2.81554 R11 2.08298 -0.00001 0.00000 -0.00003 -0.00003 2.08295 R12 4.10097 0.00002 0.00000 -0.00089 -0.00089 4.10008 R13 4.57336 0.00005 0.00000 0.00277 0.00277 4.57612 R14 4.98094 0.00002 0.00000 -0.00045 -0.00045 4.98049 R15 2.07765 0.00003 0.00000 0.00012 0.00012 2.07778 R16 2.12405 0.00001 0.00000 -0.00001 -0.00001 2.12404 R17 2.12801 0.00003 0.00000 0.00012 0.00012 2.12813 R18 2.87633 0.00003 0.00000 -0.00010 -0.00010 2.87622 R19 4.56376 0.00002 0.00000 0.00211 0.00211 4.56587 R20 2.12398 0.00001 0.00000 -0.00005 -0.00005 2.12393 R21 2.12804 0.00002 0.00000 0.00009 0.00009 2.12813 R22 4.56924 0.00000 0.00000 -0.00007 -0.00007 4.56917 R23 4.83777 0.00002 0.00000 -0.00186 -0.00186 4.83591 R24 4.83786 0.00002 0.00000 0.00159 0.00159 4.83945 R25 2.66386 -0.00004 0.00000 -0.00027 -0.00027 2.66359 R26 2.66390 -0.00005 0.00000 -0.00013 -0.00013 2.66377 R27 2.66466 -0.00001 0.00000 -0.00003 -0.00003 2.66463 R28 2.06468 0.00000 0.00000 0.00015 0.00015 2.06483 R29 2.81232 -0.00001 0.00000 0.00015 0.00015 2.81247 R30 2.06466 0.00001 0.00000 0.00003 0.00003 2.06470 R31 2.81235 -0.00001 0.00000 0.00002 0.00002 2.81236 R32 2.30650 -0.00008 0.00000 -0.00016 -0.00016 2.30634 R33 2.30650 -0.00008 0.00000 -0.00015 -0.00015 2.30635 A1 2.06162 -0.00002 0.00000 -0.00002 -0.00002 2.06160 A2 2.10774 0.00000 0.00000 -0.00011 -0.00011 2.10763 A3 1.57323 -0.00001 0.00000 -0.00051 -0.00051 1.57271 A4 2.10131 0.00001 0.00000 0.00025 0.00025 2.10155 A5 2.02141 0.00000 0.00000 0.00060 0.00060 2.02201 A6 2.08952 0.00001 0.00000 0.00004 0.00004 2.08957 A7 2.10257 -0.00001 0.00000 0.00023 0.00023 2.10280 A8 1.44754 -0.00002 0.00000 -0.00036 -0.00036 1.44718 A9 2.02219 0.00001 0.00000 0.00014 0.00014 2.02233 A10 1.74069 0.00000 0.00000 -0.00020 -0.00020 1.74049 A11 2.20162 0.00000 0.00000 -0.00057 -0.00057 2.20105 A12 1.41725 0.00001 0.00000 0.00000 0.00000 1.41725 A13 2.08912 0.00002 0.00000 0.00002 0.00002 2.08914 A14 2.10253 -0.00002 0.00000 -0.00003 -0.00003 2.10250 A15 1.44881 -0.00001 0.00000 0.00011 0.00011 1.44892 A16 2.02231 0.00000 0.00000 0.00012 0.00012 2.02243 A17 1.74087 0.00000 0.00000 0.00028 0.00028 1.74115 A18 2.20197 0.00000 0.00000 0.00002 0.00002 2.20199 A19 1.41638 0.00000 0.00000 -0.00044 -0.00044 1.41594 A20 2.06146 -0.00001 0.00000 -0.00002 -0.00002 2.06144 A21 1.57344 -0.00001 0.00000 0.00044 0.00044 1.57388 A22 2.10130 0.00001 0.00000 0.00026 0.00026 2.10156 A23 2.10794 0.00000 0.00000 -0.00012 -0.00012 2.10781 A24 2.02169 0.00000 0.00000 0.00029 0.00029 2.02198 A25 1.92361 0.00001 0.00000 -0.00020 -0.00020 1.92342 A26 1.87331 0.00001 0.00000 0.00023 0.00023 1.87355 A27 1.98126 0.00000 0.00000 0.00006 0.00006 1.98132 A28 1.85527 -0.00001 0.00000 -0.00012 -0.00012 1.85515 A29 1.92014 -0.00001 0.00000 0.00016 0.00016 1.92030 A30 1.90532 0.00000 0.00000 -0.00015 -0.00015 1.90517 A31 1.86729 -0.00003 0.00000 -0.00024 -0.00024 1.86705 A32 1.98121 0.00000 0.00000 0.00011 0.00011 1.98132 A33 1.92385 0.00000 0.00000 0.00050 0.00050 1.92436 A34 1.87300 0.00001 0.00000 -0.00004 -0.00004 1.87297 A35 1.92005 -0.00001 0.00000 -0.00044 -0.00044 1.91961 A36 1.90523 0.00000 0.00000 -0.00007 -0.00007 1.90516 A37 1.85559 -0.00001 0.00000 -0.00007 -0.00007 1.85552 A38 1.86513 -0.00003 0.00000 -0.00020 -0.00021 1.86493 A39 1.88361 -0.00002 0.00000 -0.00023 -0.00023 1.88338 A40 1.87535 0.00001 0.00000 0.00019 0.00019 1.87554 A41 1.74125 -0.00003 0.00000 -0.00021 -0.00021 1.74104 A42 0.86207 0.00001 0.00000 0.00029 0.00029 0.86236 A43 1.56782 0.00001 0.00000 0.00017 0.00017 1.56799 A44 1.36776 0.00001 0.00000 0.00158 0.00158 1.36935 A45 2.28872 -0.00001 0.00000 -0.00004 -0.00004 2.28868 A46 2.31631 0.00001 0.00000 0.00040 0.00040 2.31671 A47 1.30004 0.00001 0.00000 0.00161 0.00161 1.30165 A48 1.56729 -0.00002 0.00000 -0.00027 -0.00027 1.56702 A49 2.19889 0.00001 0.00000 -0.00051 -0.00051 2.19838 A50 1.86731 -0.00002 0.00000 -0.00012 -0.00012 1.86719 A51 2.10162 0.00000 0.00000 -0.00042 -0.00042 2.10120 A52 0.86213 0.00001 0.00000 -0.00010 -0.00010 0.86203 A53 1.56870 0.00001 0.00000 -0.00010 -0.00010 1.56860 A54 1.36801 0.00000 0.00000 0.00068 0.00068 1.36869 A55 2.28766 0.00000 0.00000 -0.00009 -0.00009 2.28757 A56 1.87497 0.00002 0.00000 -0.00011 -0.00011 1.87486 A57 1.73983 -0.00003 0.00000 -0.00006 -0.00006 1.73978 A58 2.31591 0.00001 0.00000 -0.00025 -0.00025 2.31566 A59 1.30231 0.00001 0.00000 0.00090 0.00090 1.30321 A60 1.56513 -0.00001 0.00000 0.00006 0.00006 1.56519 A61 2.19906 0.00000 0.00000 -0.00034 -0.00034 2.19872 A62 1.86732 -0.00001 0.00000 -0.00015 -0.00015 1.86717 A63 2.10139 0.00001 0.00000 0.00013 0.00013 2.10152 A64 1.54148 -0.00001 0.00000 0.00013 0.00013 1.54161 A65 1.60906 0.00005 0.00000 0.00026 0.00026 1.60931 A66 1.55890 -0.00004 0.00000 -0.00063 -0.00063 1.55827 A67 1.90320 0.00003 0.00000 0.00024 0.00024 1.90344 A68 2.02646 -0.00003 0.00000 -0.00017 -0.00017 2.02629 A69 2.35352 0.00000 0.00000 -0.00007 -0.00007 2.35346 A70 1.53798 -0.00001 0.00000 0.00094 0.00094 1.53893 A71 1.60946 0.00005 0.00000 0.00009 0.00009 1.60955 A72 1.56091 -0.00003 0.00000 -0.00047 -0.00047 1.56044 A73 1.90317 0.00003 0.00000 0.00028 0.00028 1.90345 A74 2.02643 -0.00002 0.00000 -0.00034 -0.00034 2.02609 A75 2.35357 0.00000 0.00000 0.00006 0.00006 2.35364 D1 -0.59907 0.00000 0.00000 0.00025 0.00025 -0.59881 D2 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0.00001 0.00001 0.87087 D58 2.68021 -0.00001 0.00000 -0.00015 -0.00015 2.68005 D59 -0.00144 0.00001 0.00000 -0.00018 -0.00018 -0.00162 D60 -2.21641 0.00000 0.00000 0.00064 0.00064 -2.21577 D61 1.96494 -0.00001 0.00000 -0.00019 -0.00019 1.96474 D62 -1.43365 0.00000 0.00000 0.00051 0.00051 -1.43314 D63 2.16789 0.00001 0.00000 0.00048 0.00048 2.16837 D64 -0.04708 0.00000 0.00000 0.00130 0.00130 -0.04578 D65 -2.14892 -0.00001 0.00000 0.00047 0.00047 -2.14845 D66 -0.73906 0.00000 0.00000 -0.00110 -0.00110 -0.74016 D67 -2.76372 0.00000 0.00000 -0.00121 -0.00121 -2.76493 D68 1.45872 0.00000 0.00000 -0.00105 -0.00105 1.45768 D69 0.00204 0.00000 0.00000 -0.00014 -0.00014 0.00190 D70 2.16695 0.00000 0.00000 0.00026 0.00026 2.16721 D71 -2.08638 -0.00001 0.00000 -0.00012 -0.00012 -2.08650 D72 -2.16266 0.00000 0.00000 -0.00005 -0.00005 -2.16271 D73 0.00225 0.00000 0.00000 0.00035 0.00035 0.00260 D74 2.03210 -0.00002 0.00000 -0.00003 -0.00003 2.03207 D75 2.09096 0.00000 0.00000 0.00009 0.00009 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0.00000 0.00000 -0.00012 -0.00012 0.00161 D95 0.00848 0.00000 0.00000 -0.00008 -0.00008 0.00840 D96 -1.78831 -0.00003 0.00000 -0.00095 -0.00095 -1.78926 D97 1.85662 -0.00003 0.00000 -0.00029 -0.00029 1.85632 D98 0.00076 0.00000 0.00000 0.00010 0.00010 0.00086 D99 0.47315 0.00002 0.00000 0.00008 0.00008 0.47324 D100 0.47990 0.00002 0.00000 0.00013 0.00013 0.48003 D101 -1.31688 -0.00001 0.00000 -0.00074 -0.00074 -1.31763 D102 2.32804 -0.00001 0.00000 -0.00008 -0.00008 2.32796 D103 -0.47574 -0.00003 0.00000 -0.00019 -0.00019 -0.47593 D104 -0.00335 0.00000 0.00000 -0.00020 -0.00020 -0.00355 D105 0.00340 -0.00001 0.00000 -0.00016 -0.00016 0.00324 D106 -1.79339 -0.00003 0.00000 -0.00103 -0.00103 -1.79442 D107 1.85153 -0.00003 0.00000 -0.00037 -0.00037 1.85116 D108 1.31747 0.00002 0.00000 0.00230 0.00230 1.31977 D109 1.78986 0.00004 0.00000 0.00229 0.00229 1.79215 D110 1.79661 0.00004 0.00000 0.00234 0.00234 1.79894 D111 -0.00018 0.00001 0.00000 0.00146 0.00146 0.00129 D112 -2.63844 0.00001 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-2.04773 0.00000 0.00000 -0.00247 -0.00247 -2.05020 D131 2.68248 -0.00001 0.00000 -0.00271 -0.00271 2.67977 D132 -0.45565 0.00000 0.00000 -0.00311 -0.00311 -0.45876 D133 0.27755 -0.00001 0.00000 -0.00063 -0.00063 0.27692 D134 1.82696 0.00000 0.00000 0.00041 0.00041 1.82737 D135 -1.31778 -0.00001 0.00000 -0.00005 -0.00005 -1.31783 D136 0.38987 0.00000 0.00000 -0.00048 -0.00048 0.38940 D137 1.93929 0.00001 0.00000 0.00056 0.00056 1.93985 D138 -1.20545 0.00000 0.00000 0.00010 0.00010 -1.20536 D139 0.79667 0.00000 0.00000 -0.00058 -0.00058 0.79609 D140 2.34609 0.00001 0.00000 0.00046 0.00046 2.34654 D141 -0.79865 0.00000 0.00000 -0.00001 -0.00001 -0.79866 D142 -1.55976 0.00000 0.00000 -0.00029 -0.00029 -1.56005 D143 -0.01035 0.00001 0.00000 0.00075 0.00075 -0.00960 D144 3.12810 0.00000 0.00000 0.00028 0.00028 3.12838 D145 2.05134 0.00000 0.00000 0.00048 0.00048 2.05183 D146 -2.68243 0.00001 0.00000 0.00152 0.00152 -2.68091 D147 0.45601 0.00000 0.00000 0.00106 0.00106 0.45707 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002495 0.001800 NO RMS Displacement 0.000504 0.001200 YES Predicted change in Energy=-6.219373D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.313231 -0.701068 -0.665584 2 6 0 1.378593 -1.356441 0.135349 3 6 0 1.380325 1.354799 0.131191 4 6 0 2.314030 0.695816 -0.667951 5 6 0 0.975655 -0.759605 1.439631 6 1 0 -0.035758 -1.142554 1.745821 7 1 0 1.702011 -1.129352 2.216758 8 6 0 0.978014 0.762423 1.437752 9 1 0 -0.031611 1.148510 1.745682 10 1 0 1.707572 1.131820 2.212044 11 1 0 1.222082 2.440562 0.026157 12 1 0 1.218159 -2.442157 0.033205 13 8 0 -2.071920 0.000838 0.278018 14 6 0 -0.286484 0.704698 -1.096235 15 6 0 -0.287306 -0.705364 -1.096164 16 1 0 0.070581 1.346047 -1.905608 17 1 0 0.069940 -1.347469 -1.904761 18 6 0 -1.419105 1.140095 -0.234480 19 8 0 -1.879155 2.219306 0.101959 20 6 0 -1.420311 -1.139312 -0.234284 21 8 0 -1.881961 -2.217837 0.102176 22 1 0 2.921873 1.250801 -1.396953 23 1 0 2.920528 -1.259224 -1.392666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394473 0.000000 3 C 2.394108 2.711244 0.000000 4 C 1.396886 2.394178 1.394522 0.000000 5 C 2.494888 1.489873 2.519222 2.889879 0.000000 6 H 3.395222 2.154009 3.293796 3.837629 1.123992 7 H 2.977400 2.118591 3.259460 3.468047 1.126157 8 C 2.889400 2.519187 1.489921 2.494666 1.522032 9 H 3.838415 3.294940 2.154693 3.395966 2.179256 10 H 3.465118 3.257657 2.118198 2.975275 2.170211 11 H 3.396903 3.801796 1.102250 2.172159 3.507094 12 H 2.172298 1.102248 3.801680 3.396973 2.206314 13 O 4.540110 3.710607 3.711167 4.540309 3.348931 14 C 2.986663 2.921913 2.169668 2.635560 3.188699 15 C 2.635945 2.171577 2.920901 2.985568 2.833421 16 H 3.279911 3.630405 2.421581 2.643418 4.055065 17 H 2.643056 2.423779 3.628286 3.277293 3.514380 18 C 4.184024 3.767835 2.831364 3.784386 3.485167 19 O 5.166604 4.837354 3.372304 4.527315 4.337421 20 C 3.783836 2.831543 3.767987 4.183427 2.947342 21 O 4.526552 3.372583 4.838086 5.166121 3.475802 22 H 2.171437 3.395199 2.173111 1.099512 3.984433 23 H 1.099544 2.172981 3.395215 2.171459 3.471895 6 7 8 9 10 6 H 0.000000 7 H 1.800499 0.000000 8 C 2.179812 2.170215 0.000000 9 H 2.291068 2.901037 1.123934 0.000000 10 H 2.903333 2.261184 1.126160 1.800703 0.000000 11 H 4.168708 4.215845 2.206427 2.489560 2.593571 12 H 2.488841 2.593351 3.507101 4.169819 4.214282 13 O 2.758214 4.390740 3.350686 2.762978 4.393648 14 C 3.398895 4.277123 2.832557 2.887633 3.886310 15 C 2.886397 3.887493 3.190010 3.402693 4.277736 16 H 4.420110 5.077702 3.513133 3.658057 4.436293 17 H 3.657856 4.438259 4.055692 4.423342 5.077086 18 C 3.323511 4.571687 2.947062 2.417902 3.970096 19 O 4.171630 5.339535 3.474229 2.694781 4.301127 20 C 2.416156 3.969458 3.487731 3.329097 4.574518 21 O 2.695601 4.301292 4.341103 4.178181 5.343828 22 H 4.934851 4.495787 3.471693 4.313895 3.809665 23 H 4.313159 3.811770 3.983928 4.935741 4.492470 11 12 13 14 15 11 H 0.000000 12 H 4.882725 0.000000 13 O 4.106840 4.105214 0.000000 14 C 2.559055 3.666372 2.360460 0.000000 15 C 3.665339 2.560928 2.360497 1.410062 0.000000 16 H 2.501127 4.407541 3.341873 1.092660 2.234182 17 H 4.405117 2.504488 3.342158 2.234310 1.092590 18 C 2.955506 4.456383 1.409513 1.488295 2.330061 19 O 3.110044 5.597081 2.233775 2.503259 3.538810 20 C 4.457081 2.954739 1.409607 2.330000 1.488238 21 O 5.598352 3.108991 2.233724 3.538778 2.503302 22 H 2.515962 4.311140 5.413492 3.268366 3.770395 23 H 4.311171 2.516048 5.413269 3.772240 3.268772 16 17 18 19 20 16 H 0.000000 17 H 2.693516 0.000000 18 C 2.248165 3.345903 0.000000 19 O 2.931616 4.532965 1.220464 0.000000 20 C 3.345608 2.248260 2.279408 3.406451 0.000000 21 O 4.532646 2.931766 3.406358 4.437143 1.220467 22 H 2.897873 3.891323 4.495296 5.121973 5.091071 23 H 3.895221 2.897565 5.092204 6.113185 4.494343 21 22 23 21 O 0.000000 22 H 6.111927 0.000000 23 H 5.120292 2.510029 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.307442 -0.700330 -0.663366 2 6 0 1.371699 -1.356006 0.136027 3 6 0 1.372733 1.355234 0.132074 4 6 0 2.307881 0.696554 -0.665627 5 6 0 0.966528 -0.759374 1.439710 6 1 0 -0.045273 -1.142608 1.744258 7 1 0 1.691740 -1.128990 2.217965 8 6 0 0.968494 0.762656 1.437948 9 1 0 -0.041722 1.148457 1.744297 10 1 0 1.696720 1.132184 2.213430 11 1 0 1.214376 2.440964 0.026870 12 1 0 1.211711 -2.441756 0.033546 13 8 0 -2.079390 0.000366 0.273296 14 6 0 -0.291949 0.704793 -1.098056 15 6 0 -0.292404 -0.705269 -1.098092 16 1 0 0.066239 1.346295 -1.906810 17 1 0 0.066297 -1.347221 -1.906166 18 6 0 -1.426055 1.139830 -0.238075 19 8 0 -1.886921 2.218896 0.097711 20 6 0 -1.426669 -1.139577 -0.238051 21 8 0 -1.888574 -2.218247 0.097591 22 1 0 2.916742 1.251752 -1.393618 23 1 0 2.916043 -1.258274 -1.389521 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204358 0.8798111 0.6747417 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4922685230 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504184191457E-01 A.U. after 12 cycles Convg = 0.5654D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093936 0.000033186 0.000160274 2 6 -0.000005997 0.000184819 -0.000079518 3 6 -0.000014220 -0.000124005 -0.000000494 4 6 -0.000049332 -0.000095513 0.000200160 5 6 0.000058897 -0.000098411 -0.000157441 6 1 -0.000018282 -0.000004972 0.000053166 7 1 0.000004714 -0.000010325 -0.000037863 8 6 0.000068863 0.000015600 -0.000122207 9 1 -0.000018371 0.000088329 -0.000004052 10 1 -0.000019950 0.000011496 -0.000002978 11 1 0.000017346 -0.000002176 0.000056447 12 1 0.000033369 0.000015608 0.000033354 13 8 0.000037394 -0.000008003 0.000011507 14 6 -0.000001209 0.000015106 -0.000172511 15 6 -0.000020229 -0.000023065 0.000008724 16 1 -0.000031525 -0.000002222 0.000007351 17 1 0.000000135 -0.000008360 0.000030650 18 6 0.000138538 -0.000012527 0.000018876 19 8 -0.000044797 0.000146091 0.000030929 20 6 0.000088407 0.000015523 -0.000057496 21 8 -0.000018018 -0.000150016 0.000043373 22 1 -0.000053319 -0.000034892 -0.000012175 23 1 -0.000058476 0.000048729 -0.000008077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200160 RMS 0.000070753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000160661 RMS 0.000031939 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04709 0.00037 0.00832 0.01144 0.01198 Eigenvalues --- 0.01739 0.01802 0.01885 0.02255 0.02320 Eigenvalues --- 0.02511 0.02752 0.02854 0.02938 0.02974 Eigenvalues --- 0.03198 0.03342 0.03630 0.03766 0.04481 Eigenvalues --- 0.04783 0.05019 0.05145 0.05535 0.05869 Eigenvalues --- 0.06235 0.06470 0.06806 0.07393 0.07573 Eigenvalues --- 0.08343 0.09278 0.09465 0.10530 0.10780 Eigenvalues --- 0.12818 0.13566 0.16369 0.17643 0.17732 Eigenvalues --- 0.22135 0.23828 0.25699 0.26105 0.27078 Eigenvalues --- 0.27214 0.29119 0.29207 0.29472 0.29667 Eigenvalues --- 0.31054 0.31115 0.31252 0.32093 0.33797 Eigenvalues --- 0.33817 0.35515 0.39083 0.42049 0.46548 Eigenvalues --- 0.58528 0.94854 0.99220 Eigenvectors required to have negative eigenvalues: R12 R7 R23 R24 R13 1 0.37941 0.35679 0.23302 0.21538 0.19257 R8 R14 R3 D38 D116 1 0.17876 0.15462 0.14405 -0.12273 0.11896 RFO step: Lambda0=1.680175409D-09 Lambda=-3.63856431D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00337370 RMS(Int)= 0.00001257 Iteration 2 RMS(Cart)= 0.00000925 RMS(Int)= 0.00000763 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63517 -0.00016 0.00000 -0.00328 -0.00328 2.63189 R2 2.63973 -0.00015 0.00000 -0.00113 -0.00112 2.63861 R3 4.98121 -0.00006 0.00000 0.00882 0.00882 4.99004 R4 2.07784 -0.00005 0.00000 -0.00053 -0.00053 2.07730 R5 2.81545 -0.00015 0.00000 -0.00266 -0.00268 2.81277 R6 2.08295 -0.00001 0.00000 -0.00054 -0.00054 2.08241 R7 4.10369 -0.00001 0.00000 0.02314 0.02313 4.12682 R8 4.58028 -0.00001 0.00000 0.01262 0.01262 4.59290 R9 2.63526 -0.00012 0.00000 -0.00064 -0.00064 2.63462 R10 2.81554 -0.00015 0.00000 -0.00132 -0.00131 2.81423 R11 2.08295 0.00000 0.00000 -0.00007 -0.00007 2.08288 R12 4.10008 0.00000 0.00000 -0.01956 -0.01956 4.08051 R13 4.57612 0.00002 0.00000 0.00066 0.00066 4.57678 R14 4.98049 -0.00005 0.00000 -0.00979 -0.00979 4.97070 R15 2.07778 -0.00004 0.00000 -0.00046 -0.00046 2.07732 R16 2.12404 0.00002 0.00000 0.00015 0.00016 2.12419 R17 2.12813 -0.00002 0.00000 0.00000 0.00000 2.12813 R18 2.87622 0.00003 0.00000 0.00093 0.00094 2.87716 R19 4.56587 -0.00001 0.00000 0.01266 0.01267 4.57855 R20 2.12393 0.00003 0.00000 0.00032 0.00032 2.12424 R21 2.12813 -0.00001 0.00000 0.00001 0.00001 2.12814 R22 4.56917 -0.00003 0.00000 -0.00433 -0.00433 4.56485 R23 4.83591 0.00000 0.00000 -0.02077 -0.02078 4.81514 R24 4.83945 -0.00002 0.00000 0.02041 0.02041 4.85987 R25 2.66359 0.00007 0.00000 0.00007 0.00007 2.66366 R26 2.66377 0.00007 0.00000 0.00135 0.00135 2.66512 R27 2.66463 0.00002 0.00000 0.00041 0.00040 2.66503 R28 2.06483 -0.00003 0.00000 0.00033 0.00034 2.06516 R29 2.81247 -0.00004 0.00000 0.00112 0.00111 2.81358 R30 2.06470 -0.00002 0.00000 -0.00076 -0.00077 2.06393 R31 2.81236 -0.00005 0.00000 -0.00191 -0.00190 2.81046 R32 2.30634 0.00015 0.00000 0.00071 0.00071 2.30706 R33 2.30635 0.00015 0.00000 0.00081 0.00081 2.30716 A1 2.06160 0.00003 0.00000 0.00050 0.00051 2.06211 A2 2.10763 -0.00001 0.00000 0.00050 0.00050 2.10813 A3 1.57271 0.00002 0.00000 -0.00501 -0.00501 1.56770 A4 2.10155 -0.00002 0.00000 -0.00119 -0.00120 2.10036 A5 2.02201 -0.00002 0.00000 -0.00069 -0.00070 2.02131 A6 2.08957 -0.00002 0.00000 0.00027 0.00026 2.08982 A7 2.10280 0.00002 0.00000 0.00175 0.00174 2.10454 A8 1.44718 0.00002 0.00000 -0.00311 -0.00311 1.44407 A9 2.02233 -0.00002 0.00000 0.00044 0.00043 2.02277 A10 1.74049 0.00002 0.00000 -0.00191 -0.00192 1.73858 A11 2.20105 0.00002 0.00000 -0.00340 -0.00340 2.19765 A12 1.41725 0.00001 0.00000 0.00113 0.00113 1.41839 A13 2.08914 -0.00003 0.00000 -0.00255 -0.00257 2.08657 A14 2.10250 0.00003 0.00000 0.00021 0.00019 2.10268 A15 1.44892 0.00002 0.00000 0.00362 0.00363 1.45256 A16 2.02243 -0.00001 0.00000 -0.00087 -0.00086 2.02157 A17 1.74115 0.00003 0.00000 0.00661 0.00662 1.74777 A18 2.20199 0.00002 0.00000 0.00656 0.00655 2.20854 A19 1.41594 0.00001 0.00000 -0.00198 -0.00198 1.41396 A20 2.06144 0.00003 0.00000 0.00019 0.00019 2.06163 A21 1.57388 0.00002 0.00000 0.00532 0.00532 1.57920 A22 2.10156 -0.00002 0.00000 -0.00051 -0.00051 2.10106 A23 2.10781 -0.00002 0.00000 -0.00016 -0.00018 2.10764 A24 2.02198 -0.00002 0.00000 -0.00423 -0.00423 2.01775 A25 1.92342 0.00001 0.00000 -0.00067 -0.00069 1.92273 A26 1.87355 -0.00002 0.00000 -0.00096 -0.00096 1.87258 A27 1.98132 0.00000 0.00000 0.00002 0.00002 1.98135 A28 1.85515 -0.00001 0.00000 -0.00005 -0.00005 1.85511 A29 1.92030 0.00001 0.00000 0.00208 0.00209 1.92239 A30 1.90517 0.00000 0.00000 -0.00050 -0.00051 1.90466 A31 1.86705 -0.00002 0.00000 -0.00230 -0.00232 1.86473 A32 1.98132 -0.00002 0.00000 -0.00030 -0.00029 1.98103 A33 1.92436 0.00000 0.00000 0.00018 0.00018 1.92454 A34 1.87297 0.00000 0.00000 -0.00115 -0.00115 1.87182 A35 1.91961 0.00003 0.00000 0.00159 0.00158 1.92119 A36 1.90516 0.00000 0.00000 0.00033 0.00032 1.90548 A37 1.85552 -0.00001 0.00000 -0.00076 -0.00075 1.85477 A38 1.86493 -0.00002 0.00000 -0.00358 -0.00358 1.86135 A39 1.88338 0.00004 0.00000 0.00099 0.00098 1.88436 A40 1.87554 -0.00002 0.00000 0.00218 0.00217 1.87771 A41 1.74104 -0.00002 0.00000 -0.00341 -0.00342 1.73762 A42 0.86236 -0.00001 0.00000 0.00270 0.00271 0.86506 A43 1.56799 -0.00002 0.00000 0.00171 0.00171 1.56970 A44 1.36935 0.00003 0.00000 0.00885 0.00887 1.37821 A45 2.28868 -0.00004 0.00000 -0.00250 -0.00251 2.28617 A46 2.31671 -0.00002 0.00000 0.00429 0.00429 2.32100 A47 1.30165 0.00002 0.00000 0.00757 0.00757 1.30923 A48 1.56702 -0.00003 0.00000 -0.00400 -0.00400 1.56302 A49 2.19838 -0.00001 0.00000 -0.00192 -0.00197 2.19640 A50 1.86719 0.00004 0.00000 -0.00057 -0.00056 1.86664 A51 2.10120 -0.00002 0.00000 -0.00246 -0.00247 2.09872 A52 0.86203 -0.00002 0.00000 -0.00297 -0.00297 0.85906 A53 1.56860 -0.00001 0.00000 -0.00203 -0.00203 1.56657 A54 1.36869 0.00002 0.00000 -0.00296 -0.00295 1.36574 A55 2.28757 -0.00004 0.00000 -0.00449 -0.00449 2.28308 A56 1.87486 -0.00002 0.00000 -0.00291 -0.00291 1.87195 A57 1.73978 -0.00001 0.00000 -0.00264 -0.00264 1.73714 A58 2.31566 -0.00002 0.00000 -0.00501 -0.00500 2.31065 A59 1.30321 0.00001 0.00000 -0.00242 -0.00242 1.30079 A60 1.56519 -0.00002 0.00000 -0.00145 -0.00146 1.56374 A61 2.19872 -0.00001 0.00000 0.00139 0.00137 2.20008 A62 1.86717 0.00003 0.00000 0.00151 0.00149 1.86867 A63 2.10152 -0.00001 0.00000 0.00214 0.00213 2.10365 A64 1.54161 0.00000 0.00000 -0.00154 -0.00154 1.54007 A65 1.60931 0.00001 0.00000 0.00298 0.00297 1.61229 A66 1.55827 -0.00001 0.00000 -0.00333 -0.00333 1.55494 A67 1.90344 -0.00006 0.00000 -0.00081 -0.00081 1.90263 A68 2.02629 0.00005 0.00000 0.00155 0.00155 2.02784 A69 2.35346 0.00001 0.00000 -0.00074 -0.00074 2.35272 A70 1.53893 -0.00001 0.00000 0.00173 0.00173 1.54066 A71 1.60955 0.00000 0.00000 0.00224 0.00223 1.61178 A72 1.56044 -0.00001 0.00000 -0.00529 -0.00529 1.55515 A73 1.90345 -0.00005 0.00000 -0.00109 -0.00108 1.90237 A74 2.02609 0.00005 0.00000 0.00057 0.00056 2.02665 A75 2.35364 0.00000 0.00000 0.00053 0.00052 2.35416 D1 -0.59881 -0.00002 0.00000 0.00173 0.00173 -0.59708 D2 2.94781 0.00002 0.00000 -0.00531 -0.00531 2.94250 D3 1.63173 0.00001 0.00000 -0.00417 -0.00417 1.62756 D4 2.71067 -0.00001 0.00000 0.00311 0.00311 2.71378 D5 -0.02589 0.00003 0.00000 -0.00393 -0.00394 -0.02982 D6 -1.34197 0.00001 0.00000 -0.00280 -0.00280 -1.34477 D7 0.00036 0.00000 0.00000 -0.00372 -0.00372 -0.00335 D8 -0.87125 -0.00002 0.00000 -0.00211 -0.00211 -0.87335 D9 -2.97421 0.00001 0.00000 -0.00044 -0.00044 -2.97466 D10 0.87248 0.00001 0.00000 -0.00026 -0.00027 0.87221 D11 0.00087 0.00000 0.00000 0.00135 0.00135 0.00221 D12 -2.10210 0.00002 0.00000 0.00302 0.00301 -2.09909 D13 2.97468 -0.00001 0.00000 -0.00492 -0.00492 2.96976 D14 2.10307 -0.00002 0.00000 -0.00332 -0.00331 2.09976 D15 0.00010 0.00000 0.00000 -0.00165 -0.00164 -0.00155 D16 -2.68039 -0.00001 0.00000 -0.00067 -0.00067 -2.68106 D17 -0.00162 0.00000 0.00000 -0.00252 -0.00251 -0.00413 D18 2.21283 -0.00001 0.00000 -0.00010 -0.00010 2.21273 D19 -1.96813 -0.00001 0.00000 -0.00105 -0.00105 -1.96918 D20 1.43349 0.00001 0.00000 0.00388 0.00388 1.43737 D21 -2.17093 0.00002 0.00000 0.00204 0.00204 -2.16889 D22 0.04352 0.00001 0.00000 0.00446 0.00445 0.04797 D23 2.14575 0.00000 0.00000 0.00350 0.00350 2.14925 D24 2.73474 0.00003 0.00000 0.00037 0.00037 2.73510 D25 -1.53524 0.00002 0.00000 -0.00058 -0.00058 -1.53582 D26 0.57181 0.00001 0.00000 -0.00186 -0.00186 0.56995 D27 -0.79386 0.00000 0.00000 0.00739 0.00739 -0.78647 D28 1.21935 -0.00001 0.00000 0.00645 0.00645 1.22579 D29 -2.95678 -0.00002 0.00000 0.00516 0.00516 -2.95162 D30 1.00997 0.00000 0.00000 0.00633 0.00634 1.01631 D31 3.02318 -0.00001 0.00000 0.00539 0.00539 3.02857 D32 -1.15295 -0.00002 0.00000 0.00411 0.00410 -1.14885 D33 0.92081 0.00000 0.00000 0.00727 0.00727 0.92807 D34 2.93401 -0.00001 0.00000 0.00633 0.00632 2.94034 D35 -1.24212 -0.00002 0.00000 0.00505 0.00504 -1.23708 D36 1.07068 0.00001 0.00000 0.00004 0.00004 1.07072 D37 -0.87274 -0.00001 0.00000 0.00035 0.00035 -0.87238 D38 0.59922 0.00002 0.00000 0.00514 0.00513 0.60434 D39 -2.71001 0.00001 0.00000 0.00182 0.00181 -2.70821 D40 -2.94913 -0.00001 0.00000 -0.00408 -0.00409 -2.95322 D41 0.02482 -0.00002 0.00000 -0.00740 -0.00741 0.01741 D42 -1.63342 0.00000 0.00000 -0.00419 -0.00418 -1.63759 D43 1.34054 -0.00001 0.00000 -0.00751 -0.00750 1.33304 D44 -0.57467 0.00000 0.00000 -0.00476 -0.00476 -0.57942 D45 -2.73740 -0.00003 0.00000 -0.00678 -0.00677 -2.74417 D46 1.53197 -0.00001 0.00000 -0.00534 -0.00533 1.52665 D47 2.95566 0.00002 0.00000 0.00378 0.00378 2.95944 D48 0.79293 -0.00001 0.00000 0.00177 0.00177 0.79470 D49 -1.22088 0.00001 0.00000 0.00321 0.00321 -1.21768 D50 1.15163 0.00001 0.00000 0.00247 0.00247 1.15410 D51 -1.01110 -0.00001 0.00000 0.00045 0.00046 -1.01064 D52 -3.02491 0.00001 0.00000 0.00190 0.00190 -3.02302 D53 1.24215 0.00001 0.00000 0.00329 0.00331 1.24546 D54 -0.92058 -0.00001 0.00000 0.00128 0.00130 -0.91928 D55 -2.93439 0.00001 0.00000 0.00272 0.00273 -2.93166 D56 -1.07329 -0.00001 0.00000 0.00157 0.00156 -1.07173 D57 0.87087 0.00002 0.00000 0.00023 0.00023 0.87110 D58 2.68005 0.00001 0.00000 -0.00118 -0.00118 2.67887 D59 -0.00162 0.00000 0.00000 -0.00252 -0.00252 -0.00414 D60 -2.21577 0.00001 0.00000 0.00129 0.00128 -2.21449 D61 1.96474 0.00002 0.00000 -0.00259 -0.00258 1.96216 D62 -1.43314 -0.00001 0.00000 -0.00006 -0.00006 -1.43320 D63 2.16837 -0.00002 0.00000 -0.00140 -0.00140 2.16697 D64 -0.04578 -0.00001 0.00000 0.00241 0.00240 -0.04338 D65 -2.14845 0.00000 0.00000 -0.00147 -0.00147 -2.14992 D66 -0.74016 0.00001 0.00000 -0.00910 -0.00910 -0.74926 D67 -2.76493 0.00002 0.00000 -0.00760 -0.00759 -2.77252 D68 1.45768 0.00002 0.00000 -0.00807 -0.00806 1.44961 D69 0.00190 0.00000 0.00000 0.00356 0.00357 0.00547 D70 2.16721 0.00001 0.00000 0.00481 0.00482 2.17203 D71 -2.08650 0.00001 0.00000 0.00499 0.00499 -2.08151 D72 -2.16271 -0.00002 0.00000 0.00283 0.00285 -2.15986 D73 0.00260 -0.00002 0.00000 0.00408 0.00410 0.00670 D74 2.03207 -0.00001 0.00000 0.00426 0.00427 2.03634 D75 2.09105 -0.00002 0.00000 0.00201 0.00201 2.09306 D76 -2.02683 -0.00001 0.00000 0.00325 0.00326 -2.02357 D77 0.00265 -0.00001 0.00000 0.00343 0.00343 0.00608 D78 -1.83398 0.00003 0.00000 0.00700 0.00700 -1.82698 D79 0.06860 -0.00002 0.00000 0.00592 0.00593 0.07453 D80 2.42247 -0.00003 0.00000 0.00627 0.00627 2.42875 D81 0.74136 0.00001 0.00000 -0.00685 -0.00685 0.73451 D82 -1.45665 0.00001 0.00000 -0.00775 -0.00775 -1.46439 D83 2.76612 -0.00001 0.00000 -0.00854 -0.00853 2.75760 D84 1.83138 -0.00005 0.00000 0.00237 0.00236 1.83374 D85 -0.07127 0.00001 0.00000 0.00328 0.00327 -0.06800 D86 -2.42487 0.00000 0.00000 0.00410 0.00409 -2.42077 D87 -1.61724 0.00000 0.00000 -0.00136 -0.00136 -1.61861 D88 -0.01577 0.00001 0.00000 0.00127 0.00127 -0.01450 D89 3.12341 0.00001 0.00000 0.00317 0.00318 3.12658 D90 1.61651 0.00000 0.00000 0.00060 0.00059 1.61710 D91 0.01571 0.00000 0.00000 -0.00239 -0.00239 0.01332 D92 -3.12303 -0.00002 0.00000 -0.00447 -0.00448 -3.12751 D93 -0.47077 0.00003 0.00000 0.00031 0.00030 -0.47047 D94 0.00161 -0.00001 0.00000 -0.00143 -0.00144 0.00017 D95 0.00840 -0.00001 0.00000 -0.00149 -0.00149 0.00691 D96 -1.78926 0.00000 0.00000 0.00579 0.00579 -1.78347 D97 1.85632 -0.00001 0.00000 -0.00497 -0.00498 1.85135 D98 0.00086 0.00000 0.00000 0.00134 0.00133 0.00219 D99 0.47324 -0.00004 0.00000 -0.00041 -0.00041 0.47283 D100 0.48003 -0.00004 0.00000 -0.00047 -0.00047 0.47956 D101 -1.31763 -0.00002 0.00000 0.00681 0.00681 -1.31081 D102 2.32796 -0.00004 0.00000 -0.00394 -0.00395 2.32400 D103 -0.47593 0.00002 0.00000 -0.00051 -0.00052 -0.47645 D104 -0.00355 -0.00001 0.00000 -0.00225 -0.00226 -0.00581 D105 0.00324 -0.00001 0.00000 -0.00231 -0.00232 0.00092 D106 -1.79442 0.00000 0.00000 0.00497 0.00496 -1.78946 D107 1.85116 -0.00002 0.00000 -0.00579 -0.00580 1.84536 D108 1.31977 0.00002 0.00000 0.01405 0.01404 1.33381 D109 1.79215 -0.00001 0.00000 0.01230 0.01230 1.80445 D110 1.79894 -0.00001 0.00000 0.01224 0.01224 1.81118 D111 0.00129 0.00000 0.00000 0.01952 0.01952 0.02081 D112 -2.63632 -0.00001 0.00000 0.00877 0.00876 -2.62756 D113 -2.32719 0.00005 0.00000 0.00350 0.00350 -2.32370 D114 -1.85482 0.00001 0.00000 0.00176 0.00176 -1.85306 D115 -1.84802 0.00001 0.00000 0.00169 0.00170 -1.84633 D116 2.63750 0.00002 0.00000 0.00897 0.00898 2.64648 D117 -0.00010 0.00001 0.00000 -0.00178 -0.00179 -0.00188 D118 -0.38772 0.00001 0.00000 -0.00109 -0.00108 -0.38881 D119 -1.94093 0.00001 0.00000 -0.00046 -0.00045 -1.94138 D120 1.20372 0.00001 0.00000 -0.00288 -0.00287 1.20085 D121 -0.27376 0.00001 0.00000 -0.00076 -0.00077 -0.27453 D122 -1.82697 0.00001 0.00000 -0.00014 -0.00014 -1.82711 D123 1.31768 0.00001 0.00000 -0.00255 -0.00255 1.31513 D124 -0.79510 0.00002 0.00000 -0.00303 -0.00304 -0.79814 D125 -2.34831 0.00002 0.00000 -0.00241 -0.00241 -2.35072 D126 0.79634 0.00001 0.00000 -0.00482 -0.00482 0.79152 D127 1.56298 -0.00001 0.00000 -0.00025 -0.00025 1.56273 D128 0.00977 -0.00001 0.00000 0.00038 0.00038 0.01015 D129 -3.12877 -0.00001 0.00000 -0.00203 -0.00203 -3.13080 D130 -2.05020 0.00001 0.00000 -0.00995 -0.00995 -2.06016 D131 2.67977 0.00001 0.00000 -0.00932 -0.00932 2.67045 D132 -0.45876 0.00001 0.00000 -0.01173 -0.01174 -0.47050 D133 0.27692 0.00000 0.00000 -0.00384 -0.00384 0.27308 D134 1.82737 -0.00001 0.00000 -0.00127 -0.00127 1.82610 D135 -1.31783 0.00001 0.00000 0.00137 0.00137 -1.31646 D136 0.38940 -0.00001 0.00000 -0.00369 -0.00368 0.38571 D137 1.93985 -0.00002 0.00000 -0.00111 -0.00112 1.93873 D138 -1.20536 0.00000 0.00000 0.00153 0.00152 -1.20383 D139 0.79609 -0.00001 0.00000 -0.00555 -0.00554 0.79055 D140 2.34654 -0.00002 0.00000 -0.00298 -0.00297 2.34357 D141 -0.79866 0.00000 0.00000 -0.00034 -0.00033 -0.79899 D142 -1.56005 0.00001 0.00000 0.00007 0.00008 -1.55998 D143 -0.00960 0.00000 0.00000 0.00264 0.00264 -0.00696 D144 3.12838 0.00002 0.00000 0.00528 0.00529 3.13367 D145 2.05183 -0.00001 0.00000 -0.00972 -0.00972 2.04211 D146 -2.68091 -0.00002 0.00000 -0.00715 -0.00715 -2.68806 D147 0.45707 0.00000 0.00000 -0.00450 -0.00451 0.45256 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.015979 0.001800 NO RMS Displacement 0.003375 0.001200 NO Predicted change in Energy=-1.817490D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.314104 -0.702436 -0.661814 2 6 0 1.383583 -1.359352 0.139629 3 6 0 1.372362 1.351140 0.128450 4 6 0 2.310326 0.693842 -0.666491 5 6 0 0.977842 -0.762033 1.441198 6 1 0 -0.031746 -1.149861 1.747577 7 1 0 1.705917 -1.127579 2.218707 8 6 0 0.975401 0.760486 1.436634 9 1 0 -0.033825 1.145673 1.747597 10 1 0 1.706792 1.133882 2.207275 11 1 0 1.213627 2.436834 0.023834 12 1 0 1.222201 -2.444589 0.036989 13 8 0 -2.070276 0.004900 0.276438 14 6 0 -0.284439 0.707482 -1.097663 15 6 0 -0.289832 -0.702776 -1.100393 16 1 0 0.066115 1.347678 -1.911024 17 1 0 0.071498 -1.345428 -1.906189 18 6 0 -1.415668 1.144213 -0.233738 19 8 0 -1.870892 2.224687 0.106553 20 6 0 -1.420804 -1.136607 -0.237519 21 8 0 -1.881646 -2.215301 0.101063 22 1 0 2.916219 1.249006 -1.396611 23 1 0 2.922123 -1.258530 -1.389447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392738 0.000000 3 C 2.393443 2.710538 0.000000 4 C 1.396291 2.392548 1.394183 0.000000 5 C 2.492350 1.488455 2.518820 2.887462 0.000000 6 H 3.392398 2.152333 3.293645 3.835656 1.124075 7 H 2.974565 2.116644 3.259521 3.465147 1.126160 8 C 2.887170 2.518441 1.489226 2.491906 1.522527 9 H 3.838430 3.296932 2.154348 3.395145 2.180984 10 H 3.460139 3.255125 2.116732 2.969245 2.170884 11 H 3.396495 3.801752 1.102213 2.171938 3.506746 12 H 2.171561 1.101961 3.799799 3.395387 2.205110 13 O 4.539101 3.716052 3.699462 4.533589 3.351996 14 C 2.988355 2.930016 2.159314 2.630380 3.193531 15 C 2.640613 2.183819 2.914021 2.983226 2.840809 16 H 3.288913 3.642651 2.421930 2.648177 4.064421 17 H 2.644086 2.430459 3.619873 3.272281 3.516647 18 C 4.183846 3.773996 2.819062 3.777981 3.488277 19 O 5.164555 4.841285 3.358908 4.519255 4.337864 20 C 3.783923 2.838387 3.758271 4.178025 2.951593 21 O 4.524938 3.375775 4.827921 5.159930 3.476294 22 H 2.170391 3.393013 2.172496 1.099268 3.981802 23 H 1.099262 2.171484 3.393545 2.169959 3.469768 6 7 8 9 10 6 H 0.000000 7 H 1.800537 0.000000 8 C 2.181846 2.170271 0.000000 9 H 2.295535 2.901090 1.124102 0.000000 10 H 2.906771 2.261490 1.126164 1.800331 0.000000 11 H 4.169727 4.214838 2.205198 2.488894 2.590041 12 H 2.484918 2.593914 3.506055 4.170583 4.213126 13 O 2.766465 4.394832 3.345611 2.759131 4.389645 14 C 3.407193 4.281036 2.830665 2.889692 3.881936 15 C 2.894378 3.896139 3.190370 3.404902 4.277908 16 H 4.430873 5.086307 3.518296 3.665556 4.438233 17 H 3.660452 4.442245 4.052947 4.423441 5.073633 18 C 3.332210 4.573819 2.941871 2.415612 3.963384 19 O 4.178875 5.337831 3.466178 2.689259 4.289838 20 C 2.422863 3.976118 3.484760 3.327642 4.573183 21 O 2.695979 4.305596 4.336101 4.173927 5.341353 22 H 4.932644 4.492606 3.468819 4.312712 3.803151 23 H 4.310228 3.809866 3.981568 4.935470 4.487435 11 12 13 14 15 11 H 0.000000 12 H 4.881448 0.000000 13 O 4.094158 4.110687 0.000000 14 C 2.548060 3.673276 2.360294 0.000000 15 C 3.658063 2.571730 2.359333 1.410272 0.000000 16 H 2.499343 4.417304 3.339493 1.092838 2.233424 17 H 4.397152 2.511616 3.342820 2.234915 1.092184 18 C 2.941157 4.462191 1.409548 1.488885 2.330229 19 O 3.092912 5.601269 2.235189 2.503773 3.539281 20 C 4.447248 2.961697 1.410321 2.330631 1.487232 21 O 5.588295 3.112964 2.235091 3.539870 2.503018 22 H 2.515436 4.309009 5.404816 3.259882 3.765099 23 H 4.309529 2.516186 5.412530 3.772584 3.272472 16 17 18 19 20 16 H 0.000000 17 H 2.693115 0.000000 18 C 2.247302 3.347695 0.000000 19 O 2.931170 4.535387 1.220841 0.000000 20 C 3.344132 2.248340 2.280829 3.408705 0.000000 21 O 4.531786 2.932663 3.408161 4.440005 1.220899 22 H 2.897835 3.883709 4.486480 5.111545 5.083741 23 H 3.901428 2.898385 5.091686 6.110959 4.494755 21 22 23 21 O 0.000000 22 H 6.104422 0.000000 23 H 5.119886 2.507554 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.310685 -0.690626 -0.661925 2 6 0 1.382998 -1.352891 0.138399 3 6 0 1.357568 1.357511 0.128819 4 6 0 2.299586 0.705616 -0.665777 5 6 0 0.973115 -0.758486 1.440005 6 1 0 -0.034662 -1.151786 1.745364 7 1 0 1.702492 -1.120672 2.217866 8 6 0 0.962692 0.764001 1.436342 9 1 0 -0.048783 1.143705 1.746744 10 1 0 1.691514 1.140769 2.207775 11 1 0 1.193222 2.442419 0.024722 12 1 0 1.227391 -2.438899 0.034990 13 8 0 -2.078075 -0.006855 0.273317 14 6 0 -0.294878 0.705904 -1.098970 15 6 0 -0.292872 -0.704362 -1.102541 16 1 0 0.052947 1.348415 -1.911677 17 1 0 0.072452 -1.344628 -1.908435 18 6 0 -1.429055 1.136179 -0.235672 19 8 0 -1.890205 2.214048 0.104903 20 6 0 -1.422224 -1.144634 -0.240809 21 8 0 -1.877665 -2.225932 0.096773 22 1 0 2.903127 1.264386 -1.395095 23 1 0 2.922179 -1.243089 -1.389412 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2194666 0.8811562 0.6754431 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5507682917 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.503954374340E-01 A.U. after 14 cycles Convg = 0.3857D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000553000 -0.000361639 -0.000715354 2 6 -0.000646865 -0.000544247 -0.000199193 3 6 0.000279786 0.000725470 0.000147130 4 6 0.000430849 0.000602092 -0.000538979 5 6 -0.000393740 0.000383777 0.000611125 6 1 -0.000069901 0.000243842 0.000070079 7 1 -0.000008293 0.000001097 0.000109189 8 6 -0.000404218 -0.000386278 0.000644389 9 1 0.000033067 -0.000156477 -0.000002314 10 1 -0.000013440 -0.000100039 0.000102426 11 1 0.000016779 0.000172184 0.000002224 12 1 -0.000014391 -0.000139687 -0.000086618 13 8 -0.000086447 0.000027178 0.000082002 14 6 -0.000701866 -0.000622869 -0.000548685 15 6 0.000372089 0.000265245 0.000234785 16 1 0.000278284 0.000045936 0.000099915 17 1 0.000060652 -0.000056813 0.000019211 18 6 -0.000206876 0.000061310 0.000361429 19 8 0.000142422 -0.000837818 -0.000246210 20 6 -0.000065414 -0.000143376 0.000352962 21 8 0.000174874 0.000864357 -0.000212361 22 1 0.000129431 0.000104308 -0.000126922 23 1 0.000140217 -0.000147554 -0.000160230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000864357 RMS 0.000348001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000888581 RMS 0.000169043 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04670 0.00392 0.00868 0.00944 0.01154 Eigenvalues --- 0.01722 0.01743 0.01810 0.02212 0.02250 Eigenvalues --- 0.02449 0.02705 0.02842 0.02936 0.02972 Eigenvalues --- 0.03187 0.03327 0.03569 0.03764 0.04475 Eigenvalues --- 0.04733 0.05023 0.05113 0.05282 0.05709 Eigenvalues --- 0.06226 0.06467 0.06764 0.07391 0.07558 Eigenvalues --- 0.08163 0.09266 0.09455 0.10523 0.10770 Eigenvalues --- 0.12814 0.13536 0.16353 0.17643 0.17749 Eigenvalues --- 0.22130 0.23822 0.25767 0.26110 0.27070 Eigenvalues --- 0.27221 0.29112 0.29203 0.29470 0.29771 Eigenvalues --- 0.31054 0.31114 0.31347 0.32094 0.33798 Eigenvalues --- 0.33818 0.35721 0.39160 0.42054 0.46783 Eigenvalues --- 0.58693 0.94854 0.99406 Eigenvectors required to have negative eigenvalues: R12 R7 R23 R24 R13 1 0.37340 0.35640 0.22584 0.21710 0.19040 R8 R14 R3 D116 D38 1 0.16816 0.14740 0.14079 0.13049 -0.12095 RFO step: Lambda0=1.752127637D-07 Lambda=-4.75933143D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00328910 RMS(Int)= 0.00001180 Iteration 2 RMS(Cart)= 0.00000904 RMS(Int)= 0.00000739 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63189 0.00082 0.00000 0.00297 0.00297 2.63486 R2 2.63861 0.00074 0.00000 0.00086 0.00087 2.63948 R3 4.99004 0.00015 0.00000 -0.00992 -0.00992 4.98012 R4 2.07730 0.00026 0.00000 0.00041 0.00041 2.07772 R5 2.81277 0.00087 0.00000 0.00239 0.00237 2.81515 R6 2.08241 0.00007 0.00000 0.00051 0.00050 2.08291 R7 4.12682 -0.00016 0.00000 -0.02438 -0.02439 4.10243 R8 4.59290 -0.00013 0.00000 -0.01477 -0.01477 4.57814 R9 2.63462 0.00056 0.00000 0.00037 0.00038 2.63500 R10 2.81423 0.00087 0.00000 0.00091 0.00091 2.81514 R11 2.08288 0.00002 0.00000 0.00004 0.00004 2.08292 R12 4.08051 0.00012 0.00000 0.01976 0.01976 4.10027 R13 4.57678 0.00001 0.00000 -0.00024 -0.00024 4.57654 R14 4.97070 0.00023 0.00000 0.00921 0.00921 4.97991 R15 2.07732 0.00021 0.00000 0.00039 0.00039 2.07771 R16 2.12419 -0.00010 0.00000 -0.00015 -0.00014 2.12405 R17 2.12813 0.00007 0.00000 -0.00005 -0.00005 2.12808 R18 2.87716 -0.00026 0.00000 -0.00079 -0.00078 2.87638 R19 4.57855 -0.00005 0.00000 -0.01208 -0.01206 4.56649 R20 2.12424 -0.00013 0.00000 -0.00022 -0.00022 2.12403 R21 2.12814 0.00003 0.00000 0.00000 0.00000 2.12814 R22 4.56485 0.00004 0.00000 0.00346 0.00346 4.56831 R23 4.81514 0.00023 0.00000 0.02082 0.02082 4.83596 R24 4.85987 0.00000 0.00000 -0.02109 -0.02109 4.83878 R25 2.66366 -0.00044 0.00000 0.00008 0.00007 2.66373 R26 2.66512 -0.00040 0.00000 -0.00129 -0.00128 2.66384 R27 2.66503 -0.00029 0.00000 -0.00028 -0.00029 2.66474 R28 2.06516 0.00008 0.00000 -0.00043 -0.00043 2.06474 R29 2.81358 0.00015 0.00000 -0.00124 -0.00125 2.81234 R30 2.06393 0.00009 0.00000 0.00070 0.00070 2.06463 R31 2.81046 0.00012 0.00000 0.00176 0.00177 2.81223 R32 2.30706 -0.00086 0.00000 -0.00057 -0.00057 2.30648 R33 2.30716 -0.00089 0.00000 -0.00069 -0.00069 2.30648 A1 2.06211 -0.00017 0.00000 -0.00059 -0.00058 2.06153 A2 2.10813 0.00007 0.00000 -0.00034 -0.00034 2.10778 A3 1.56770 -0.00006 0.00000 0.00520 0.00520 1.57290 A4 2.10036 0.00009 0.00000 0.00095 0.00094 2.10130 A5 2.02131 0.00006 0.00000 -0.00029 -0.00029 2.02102 A6 2.08982 0.00016 0.00000 -0.00051 -0.00053 2.08930 A7 2.10454 -0.00020 0.00000 -0.00171 -0.00172 2.10282 A8 1.44407 -0.00012 0.00000 0.00315 0.00314 1.44721 A9 2.02277 0.00006 0.00000 -0.00060 -0.00061 2.02215 A10 1.73858 -0.00006 0.00000 0.00267 0.00267 1.74125 A11 2.19765 -0.00003 0.00000 0.00437 0.00437 2.20202 A12 1.41839 -0.00001 0.00000 -0.00102 -0.00102 1.41736 A13 2.08657 0.00023 0.00000 0.00248 0.00246 2.08903 A14 2.10268 -0.00019 0.00000 -0.00003 -0.00005 2.10264 A15 1.45256 -0.00014 0.00000 -0.00379 -0.00377 1.44878 A16 2.02157 0.00003 0.00000 0.00081 0.00081 2.02238 A17 1.74777 -0.00014 0.00000 -0.00621 -0.00620 1.74156 A18 2.20854 -0.00013 0.00000 -0.00620 -0.00621 2.20233 A19 1.41396 0.00002 0.00000 0.00192 0.00192 1.41588 A20 2.06163 -0.00018 0.00000 -0.00011 -0.00011 2.06153 A21 1.57920 -0.00014 0.00000 -0.00544 -0.00544 1.57376 A22 2.10106 0.00009 0.00000 0.00024 0.00024 2.10130 A23 2.10764 0.00009 0.00000 0.00018 0.00017 2.10781 A24 2.01775 0.00008 0.00000 0.00319 0.00319 2.02094 A25 1.92273 0.00002 0.00000 0.00076 0.00074 1.92347 A26 1.87258 0.00007 0.00000 0.00065 0.00065 1.87323 A27 1.98135 0.00000 0.00000 -0.00006 -0.00005 1.98129 A28 1.85511 -0.00001 0.00000 0.00023 0.00023 1.85534 A29 1.92239 -0.00006 0.00000 -0.00198 -0.00197 1.92042 A30 1.90466 -0.00001 0.00000 0.00051 0.00050 1.90516 A31 1.86473 -0.00006 0.00000 0.00141 0.00139 1.86612 A32 1.98103 0.00006 0.00000 0.00017 0.00018 1.98121 A33 1.92454 0.00003 0.00000 -0.00047 -0.00047 1.92407 A34 1.87182 0.00003 0.00000 0.00116 0.00116 1.87298 A35 1.92119 -0.00013 0.00000 -0.00093 -0.00094 1.92025 A36 1.90548 -0.00002 0.00000 -0.00032 -0.00033 1.90515 A37 1.85477 0.00003 0.00000 0.00047 0.00047 1.85524 A38 1.86135 -0.00001 0.00000 0.00319 0.00318 1.86453 A39 1.88436 -0.00024 0.00000 -0.00079 -0.00080 1.88356 A40 1.87771 0.00009 0.00000 -0.00232 -0.00233 1.87537 A41 1.73762 -0.00001 0.00000 0.00247 0.00247 1.74009 A42 0.86506 0.00003 0.00000 -0.00268 -0.00268 0.86239 A43 1.56970 0.00011 0.00000 -0.00179 -0.00179 1.56791 A44 1.37821 -0.00016 0.00000 -0.00866 -0.00864 1.36957 A45 2.28617 0.00010 0.00000 0.00156 0.00156 2.28773 A46 2.32100 0.00007 0.00000 -0.00447 -0.00447 2.31653 A47 1.30923 -0.00008 0.00000 -0.00746 -0.00746 1.30176 A48 1.56302 0.00005 0.00000 0.00319 0.00318 1.56621 A49 2.19640 0.00008 0.00000 0.00236 0.00231 2.19871 A50 1.86664 -0.00016 0.00000 0.00058 0.00059 1.86722 A51 2.09872 0.00008 0.00000 0.00257 0.00255 2.10127 A52 0.85906 0.00011 0.00000 0.00307 0.00308 0.86214 A53 1.56657 0.00010 0.00000 0.00204 0.00203 1.56861 A54 1.36574 -0.00012 0.00000 0.00253 0.00253 1.36827 A55 2.28308 0.00013 0.00000 0.00392 0.00392 2.28701 A56 1.87195 0.00014 0.00000 0.00301 0.00301 1.87496 A57 1.73714 -0.00005 0.00000 0.00203 0.00203 1.73917 A58 2.31065 0.00015 0.00000 0.00513 0.00514 2.31579 A59 1.30079 -0.00006 0.00000 0.00189 0.00188 1.30267 A60 1.56374 0.00002 0.00000 0.00093 0.00092 1.56466 A61 2.20008 0.00005 0.00000 -0.00115 -0.00117 2.19891 A62 1.86867 -0.00015 0.00000 -0.00136 -0.00137 1.86730 A63 2.10365 0.00007 0.00000 -0.00190 -0.00191 2.10174 A64 1.54007 -0.00005 0.00000 0.00106 0.00106 1.54113 A65 1.61229 0.00013 0.00000 -0.00208 -0.00209 1.61020 A66 1.55494 -0.00004 0.00000 0.00267 0.00267 1.55761 A67 1.90263 0.00028 0.00000 0.00065 0.00065 1.90328 A68 2.02784 -0.00028 0.00000 -0.00141 -0.00141 2.02643 A69 2.35272 0.00000 0.00000 0.00075 0.00075 2.35347 A70 1.54066 -0.00006 0.00000 -0.00230 -0.00230 1.53835 A71 1.61178 0.00017 0.00000 -0.00163 -0.00163 1.61015 A72 1.55515 -0.00006 0.00000 0.00476 0.00477 1.55992 A73 1.90237 0.00028 0.00000 0.00089 0.00089 1.90326 A74 2.02665 -0.00030 0.00000 -0.00030 -0.00030 2.02635 A75 2.35416 0.00002 0.00000 -0.00059 -0.00059 2.35357 D1 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-1.96779 D20 1.43737 0.00000 0.00000 -0.00314 -0.00315 1.43422 D21 -2.16889 -0.00006 0.00000 -0.00122 -0.00121 -2.17010 D22 0.04797 -0.00001 0.00000 -0.00335 -0.00336 0.04461 D23 2.14925 0.00002 0.00000 -0.00265 -0.00265 2.14660 D24 2.73510 -0.00009 0.00000 0.00073 0.00073 2.73583 D25 -1.53582 -0.00005 0.00000 0.00174 0.00174 -1.53407 D26 0.56995 -0.00002 0.00000 0.00279 0.00278 0.57273 D27 -0.78647 -0.00005 0.00000 -0.00743 -0.00743 -0.79390 D28 1.22579 -0.00002 0.00000 -0.00642 -0.00642 1.21938 D29 -2.95162 0.00001 0.00000 -0.00537 -0.00538 -2.95700 D30 1.01631 0.00000 0.00000 -0.00571 -0.00571 1.01060 D31 3.02857 0.00004 0.00000 -0.00469 -0.00469 3.02388 D32 -1.14885 0.00007 0.00000 -0.00365 -0.00365 -1.15250 D33 0.92807 -0.00003 0.00000 -0.00672 -0.00673 0.92135 D34 2.94034 0.00001 0.00000 -0.00570 -0.00571 2.93463 D35 -1.23708 0.00004 0.00000 -0.00466 -0.00467 -1.24175 D36 1.07072 -0.00003 0.00000 -0.00009 -0.00009 1.07063 D37 -0.87238 0.00011 0.00000 -0.00033 -0.00032 -0.87270 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0.00972 D129 -3.13080 0.00006 0.00000 0.00173 0.00173 -3.12907 D130 -2.06016 0.00002 0.00000 0.01062 0.01062 -2.04954 D131 2.67045 0.00002 0.00000 0.01020 0.01020 2.68065 D132 -0.47050 0.00009 0.00000 0.01236 0.01236 -0.45814 D133 0.27308 0.00005 0.00000 0.00358 0.00358 0.27667 D134 1.82610 0.00005 0.00000 0.00061 0.00061 1.82671 D135 -1.31646 -0.00003 0.00000 -0.00149 -0.00149 -1.31795 D136 0.38571 0.00008 0.00000 0.00350 0.00350 0.38922 D137 1.93873 0.00008 0.00000 0.00054 0.00054 1.93927 D138 -1.20383 0.00000 0.00000 -0.00156 -0.00157 -1.20540 D139 0.79055 0.00012 0.00000 0.00541 0.00541 0.79596 D140 2.34357 0.00012 0.00000 0.00244 0.00245 2.34601 D141 -0.79899 0.00004 0.00000 0.00034 0.00034 -0.79865 D142 -1.55998 -0.00001 0.00000 -0.00017 -0.00016 -1.56014 D143 -0.00696 -0.00001 0.00000 -0.00313 -0.00313 -0.01009 D144 3.13367 -0.00009 0.00000 -0.00524 -0.00523 3.12844 D145 2.04211 0.00004 0.00000 0.00859 0.00859 2.05069 D146 -2.68806 0.00004 0.00000 0.00563 0.00562 -2.68244 D147 0.45256 -0.00003 0.00000 0.00352 0.00352 0.45608 Item Value Threshold Converged? Maximum Force 0.000889 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.015219 0.001800 NO RMS Displacement 0.003289 0.001200 NO Predicted change in Energy=-2.385935D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.312709 -0.701045 -0.665264 2 6 0 1.377814 -1.356269 0.135208 3 6 0 1.379961 1.354711 0.131461 4 6 0 2.313681 0.695707 -0.667401 5 6 0 0.975477 -0.759677 1.439602 6 1 0 -0.035657 -1.142906 1.746388 7 1 0 1.702577 -1.129364 2.216022 8 6 0 0.977637 0.762433 1.437822 9 1 0 -0.031868 1.149067 1.745656 10 1 0 1.707120 1.131869 2.212171 11 1 0 1.221680 2.440452 0.026449 12 1 0 1.217609 -2.442019 0.033302 13 8 0 -2.070861 0.000894 0.278344 14 6 0 -0.286323 0.704678 -1.096892 15 6 0 -0.287118 -0.705441 -1.096571 16 1 0 0.070891 1.346156 -1.906033 17 1 0 0.070787 -1.347834 -1.904600 18 6 0 -1.418397 1.140233 -0.234619 19 8 0 -1.878124 2.219576 0.102102 20 6 0 -1.419800 -1.139413 -0.234400 21 8 0 -1.881175 -2.218058 0.102299 22 1 0 2.920980 1.250466 -1.396976 23 1 0 2.919382 -1.258884 -1.393016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394310 0.000000 3 C 2.393934 2.710983 0.000000 4 C 1.396754 2.393874 1.394382 0.000000 5 C 2.494411 1.489711 2.519023 2.889359 0.000000 6 H 3.395015 2.153909 3.293941 3.837482 1.123998 7 H 2.976160 2.118194 3.258850 3.466766 1.126132 8 C 2.889145 2.519096 1.489710 2.494280 1.522113 9 H 3.838293 3.295065 2.154339 3.395583 2.179843 10 H 3.464959 3.257767 2.118029 2.974910 2.170279 11 H 3.396736 3.801486 1.102232 2.172103 3.506914 12 H 2.172149 1.102227 3.801467 3.396717 2.206032 13 O 4.538591 3.708874 3.709794 4.538878 3.347710 14 C 2.986190 2.921460 2.169769 2.635254 3.189087 15 C 2.635365 2.170911 2.920863 2.985223 2.833595 16 H 3.279678 3.630126 2.421801 2.643369 4.055377 17 H 2.642065 2.422645 3.628117 3.276781 3.513983 18 C 4.182931 3.766708 2.830340 3.783294 3.484725 19 O 5.165459 4.836207 3.371050 4.526096 4.336807 20 C 3.782781 2.830244 3.767382 4.182587 2.946834 21 O 4.525389 3.371168 4.837410 5.165199 3.475012 22 H 2.171127 3.394704 2.172953 1.099476 3.983947 23 H 1.099481 2.172874 3.394808 2.171132 3.471555 6 7 8 9 10 6 H 0.000000 7 H 1.800610 0.000000 8 C 2.179976 2.170261 0.000000 9 H 2.291976 2.901860 1.123987 0.000000 10 H 2.903244 2.261241 1.126164 1.800559 0.000000 11 H 4.168877 4.215339 2.206190 2.488921 2.593342 12 H 2.488580 2.592783 3.506961 4.170041 4.214233 13 O 2.757805 4.389866 3.349279 2.762028 4.392259 14 C 3.400095 4.277247 2.832968 2.888306 3.886671 15 C 2.887390 3.887399 3.190205 3.403322 4.277904 16 H 4.421194 5.077592 3.513443 3.658447 4.436527 17 H 3.658284 4.437341 4.055538 4.423734 5.076841 18 C 3.324016 4.571345 2.946315 2.417443 3.969346 19 O 4.171887 5.339053 3.473152 2.693682 4.299939 20 C 2.416482 3.969119 3.487270 3.329282 4.574064 21 O 2.695351 4.300740 4.340479 4.178288 5.343167 22 H 4.934639 4.494647 3.471431 4.313435 3.809654 23 H 4.312953 3.810846 3.983684 4.935521 4.492510 11 12 13 14 15 11 H 0.000000 12 H 4.882477 0.000000 13 O 4.105572 4.103889 0.000000 14 C 2.559078 3.666177 2.360332 0.000000 15 C 3.665281 2.560570 2.360305 1.410119 0.000000 16 H 2.501257 4.407522 3.341906 1.092613 2.234379 17 H 4.405067 2.503579 3.342300 2.234441 1.092555 18 C 2.954443 4.455652 1.409586 1.488226 2.330078 19 O 3.108584 5.596317 2.234000 2.503265 3.538903 20 C 4.456556 2.953704 1.409641 2.330094 1.488166 21 O 5.597783 3.107632 2.233993 3.538926 2.503261 22 H 2.515914 4.310640 5.411710 3.267219 3.769311 23 H 4.310703 2.515994 5.411378 3.770916 3.267388 16 17 18 19 20 16 H 0.000000 17 H 2.693990 0.000000 18 C 2.248112 3.346189 0.000000 19 O 2.931574 4.533378 1.220537 0.000000 20 C 3.345829 2.248301 2.279647 3.406773 0.000000 21 O 4.532943 2.931738 3.406728 4.437635 1.220536 22 H 2.896775 3.890044 4.493708 5.120333 5.089742 23 H 3.894011 2.895536 5.090577 6.111557 4.492790 21 22 23 21 O 0.000000 22 H 6.110579 0.000000 23 H 5.118723 2.509354 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306703 -0.700483 -0.663086 2 6 0 1.370687 -1.355903 0.135914 3 6 0 1.372287 1.355077 0.132188 4 6 0 2.307394 0.696269 -0.665212 5 6 0 0.966181 -0.759403 1.439678 6 1 0 -0.045355 -1.142839 1.744875 7 1 0 1.692138 -1.128947 2.217237 8 6 0 0.968034 0.762708 1.437912 9 1 0 -0.042031 1.149134 1.744164 10 1 0 1.696226 1.132287 2.213408 11 1 0 1.213950 2.440786 0.026935 12 1 0 1.210863 -2.441685 0.033750 13 8 0 -2.078486 0.000556 0.273646 14 6 0 -0.291935 0.704713 -1.098783 15 6 0 -0.292443 -0.705406 -1.098472 16 1 0 0.066417 1.346270 -1.907358 17 1 0 0.066861 -1.347721 -1.905943 18 6 0 -1.425449 1.140031 -0.238284 19 8 0 -1.885925 2.219278 0.097722 20 6 0 -1.426388 -1.139615 -0.238082 21 8 0 -1.888071 -2.218356 0.097884 22 1 0 2.915723 1.251157 -1.393829 23 1 0 2.914631 -1.258193 -1.389888 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202704 0.8802864 0.6750109 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5242654489 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504193133135E-01 A.U. after 14 cycles Convg = 0.3590D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013707 0.000008004 -0.000016945 2 6 -0.000010506 -0.000005442 0.000007069 3 6 -0.000018649 0.000016011 -0.000020357 4 6 0.000028044 0.000003556 0.000017752 5 6 -0.000031966 0.000009623 -0.000024832 6 1 -0.000013464 0.000015308 0.000061012 7 1 -0.000001811 -0.000004970 0.000005885 8 6 -0.000001025 -0.000030714 0.000026690 9 1 -0.000012677 0.000007147 0.000009851 10 1 -0.000010046 -0.000001687 0.000007767 11 1 0.000015508 0.000021942 0.000039560 12 1 0.000007568 -0.000016171 0.000007596 13 8 -0.000023382 -0.000005775 0.000019584 14 6 0.000006854 -0.000034379 -0.000112925 15 6 0.000027507 0.000023737 -0.000010586 16 1 -0.000025490 -0.000010699 -0.000022993 17 1 -0.000046979 -0.000001894 -0.000034393 18 6 0.000049054 0.000018772 0.000046497 19 8 -0.000003089 -0.000024520 -0.000004734 20 6 0.000039712 -0.000010782 0.000011061 21 8 0.000009194 0.000020481 0.000005108 22 1 0.000001794 0.000003043 -0.000006339 23 1 0.000000142 -0.000000590 -0.000011329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112925 RMS 0.000024885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045267 RMS 0.000008595 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04593 0.00375 0.00548 0.00906 0.01153 Eigenvalues --- 0.01660 0.01743 0.01815 0.02192 0.02272 Eigenvalues --- 0.02453 0.02671 0.02836 0.02926 0.02968 Eigenvalues --- 0.03172 0.03315 0.03541 0.03765 0.04441 Eigenvalues --- 0.04665 0.04985 0.05019 0.05191 0.05693 Eigenvalues --- 0.06232 0.06466 0.06765 0.07395 0.07549 Eigenvalues --- 0.08117 0.09265 0.09458 0.10523 0.10776 Eigenvalues --- 0.12818 0.13519 0.16357 0.17641 0.17777 Eigenvalues --- 0.22144 0.23836 0.25853 0.26107 0.27076 Eigenvalues --- 0.27213 0.29098 0.29204 0.29472 0.29904 Eigenvalues --- 0.31055 0.31119 0.31484 0.32105 0.33800 Eigenvalues --- 0.33821 0.36113 0.39373 0.42050 0.47088 Eigenvalues --- 0.59115 0.94854 0.99595 Eigenvectors required to have negative eigenvalues: R12 R7 R23 R24 R13 1 0.38031 0.35677 0.22808 0.21351 0.20012 R8 R14 R3 D116 D38 1 0.17455 0.15401 0.14366 0.12746 -0.11939 RFO step: Lambda0=4.503804274D-11 Lambda=-5.89266438D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048478 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63486 0.00003 0.00000 0.00027 0.00027 2.63514 R2 2.63948 0.00000 0.00000 0.00007 0.00007 2.63956 R3 4.98012 0.00000 0.00000 -0.00078 -0.00078 4.97934 R4 2.07772 0.00001 0.00000 0.00004 0.00004 2.07776 R5 2.81515 0.00004 0.00000 0.00024 0.00024 2.81539 R6 2.08291 0.00001 0.00000 0.00005 0.00005 2.08296 R7 4.10243 0.00000 0.00000 -0.00080 -0.00080 4.10162 R8 4.57814 0.00002 0.00000 -0.00003 -0.00003 4.57810 R9 2.63500 0.00002 0.00000 0.00012 0.00012 2.63511 R10 2.81514 0.00005 0.00000 0.00018 0.00018 2.81533 R11 2.08292 0.00000 0.00000 0.00003 0.00003 2.08294 R12 4.10027 0.00000 0.00000 0.00073 0.00073 4.10100 R13 4.57654 0.00002 0.00000 0.00263 0.00263 4.57917 R14 4.97991 0.00000 0.00000 -0.00029 -0.00029 4.97961 R15 2.07771 0.00001 0.00000 0.00005 0.00005 2.07776 R16 2.12405 0.00001 0.00000 -0.00004 -0.00004 2.12401 R17 2.12808 0.00000 0.00000 0.00002 0.00002 2.12810 R18 2.87638 -0.00001 0.00000 -0.00010 -0.00010 2.87628 R19 4.56649 0.00000 0.00000 0.00202 0.00202 4.56851 R20 2.12403 0.00000 0.00000 0.00002 0.00002 2.12405 R21 2.12814 0.00000 0.00000 0.00003 0.00003 2.12817 R22 4.56831 -0.00001 0.00000 -0.00095 -0.00095 4.56736 R23 4.83596 0.00002 0.00000 0.00026 0.00026 4.83621 R24 4.83878 0.00001 0.00000 -0.00075 -0.00075 4.83803 R25 2.66373 0.00000 0.00000 -0.00001 -0.00001 2.66372 R26 2.66384 0.00000 0.00000 -0.00009 -0.00009 2.66375 R27 2.66474 -0.00002 0.00000 -0.00004 -0.00003 2.66470 R28 2.06474 0.00000 0.00000 0.00000 0.00000 2.06474 R29 2.81234 0.00001 0.00000 0.00004 0.00004 2.81238 R30 2.06463 0.00000 0.00000 0.00003 0.00003 2.06466 R31 2.81223 0.00001 0.00000 0.00007 0.00007 2.81230 R32 2.30648 -0.00002 0.00000 -0.00004 -0.00004 2.30644 R33 2.30648 -0.00002 0.00000 -0.00005 -0.00005 2.30643 A1 2.06153 0.00000 0.00000 -0.00013 -0.00013 2.06139 A2 2.10778 0.00000 0.00000 0.00005 0.00005 2.10783 A3 1.57290 0.00000 0.00000 0.00016 0.00016 1.57306 A4 2.10130 0.00000 0.00000 -0.00002 -0.00002 2.10128 A5 2.02102 0.00000 0.00000 -0.00071 -0.00071 2.02031 A6 2.08930 0.00001 0.00000 -0.00024 -0.00024 2.08906 A7 2.10282 -0.00001 0.00000 0.00004 0.00004 2.10286 A8 1.44721 0.00000 0.00000 -0.00005 -0.00005 1.44717 A9 2.02215 0.00000 0.00000 -0.00009 -0.00009 2.02207 A10 1.74125 0.00000 0.00000 0.00088 0.00088 1.74213 A11 2.20202 0.00000 0.00000 0.00088 0.00088 2.20290 A12 1.41736 0.00000 0.00000 -0.00008 -0.00008 1.41728 A13 2.08903 0.00001 0.00000 0.00005 0.00005 2.08908 A14 2.10264 0.00000 0.00000 0.00010 0.00010 2.10273 A15 1.44878 0.00000 0.00000 -0.00030 -0.00030 1.44848 A16 2.02238 -0.00001 0.00000 -0.00002 -0.00002 2.02237 A17 1.74156 0.00000 0.00000 0.00037 0.00037 1.74193 A18 2.20233 0.00000 0.00000 0.00008 0.00008 2.20241 A19 1.41588 0.00001 0.00000 -0.00007 -0.00007 1.41582 A20 2.06153 -0.00001 0.00000 -0.00001 -0.00001 2.06152 A21 1.57376 -0.00001 0.00000 -0.00018 -0.00018 1.57359 A22 2.10130 0.00000 0.00000 -0.00002 -0.00002 2.10128 A23 2.10781 0.00000 0.00000 -0.00008 -0.00008 2.10774 A24 2.02094 0.00000 0.00000 -0.00071 -0.00071 2.02023 A25 1.92347 0.00002 0.00000 0.00024 0.00024 1.92371 A26 1.87323 0.00000 0.00000 -0.00023 -0.00023 1.87300 A27 1.98129 -0.00001 0.00000 -0.00002 -0.00002 1.98127 A28 1.85534 -0.00001 0.00000 0.00003 0.00003 1.85537 A29 1.92042 0.00000 0.00000 0.00010 0.00010 1.92052 A30 1.90516 0.00000 0.00000 -0.00013 -0.00013 1.90503 A31 1.86612 -0.00002 0.00000 -0.00147 -0.00147 1.86465 A32 1.98121 0.00000 0.00000 -0.00003 -0.00003 1.98117 A33 1.92407 0.00000 0.00000 0.00011 0.00011 1.92417 A34 1.87298 0.00000 0.00000 0.00005 0.00005 1.87303 A35 1.92025 0.00000 0.00000 0.00022 0.00022 1.92047 A36 1.90515 0.00000 0.00000 -0.00008 -0.00008 1.90507 A37 1.85524 0.00000 0.00000 -0.00029 -0.00029 1.85495 A38 1.86453 -0.00001 0.00000 -0.00044 -0.00044 1.86409 A39 1.88356 -0.00001 0.00000 -0.00013 -0.00013 1.88343 A40 1.87537 0.00000 0.00000 -0.00017 -0.00017 1.87521 A41 1.74009 -0.00002 0.00000 -0.00124 -0.00124 1.73885 A42 0.86239 0.00000 0.00000 0.00006 0.00006 0.86245 A43 1.56791 0.00000 0.00000 -0.00001 -0.00001 1.56791 A44 1.36957 0.00001 0.00000 0.00091 0.00091 1.37049 A45 2.28773 -0.00001 0.00000 -0.00118 -0.00118 2.28656 A46 2.31653 0.00000 0.00000 -0.00017 -0.00017 2.31636 A47 1.30176 0.00001 0.00000 0.00099 0.00099 1.30275 A48 1.56621 -0.00001 0.00000 -0.00105 -0.00105 1.56516 A49 2.19871 0.00000 0.00000 0.00007 0.00007 2.19878 A50 1.86722 0.00000 0.00000 -0.00007 -0.00008 1.86715 A51 2.10127 0.00000 0.00000 0.00008 0.00008 2.10136 A52 0.86214 0.00000 0.00000 0.00022 0.00022 0.86236 A53 1.56861 0.00000 0.00000 0.00003 0.00003 1.56864 A54 1.36827 0.00001 0.00000 0.00034 0.00034 1.36861 A55 2.28701 -0.00001 0.00000 -0.00065 -0.00065 2.28636 A56 1.87496 0.00000 0.00000 0.00016 0.00016 1.87512 A57 1.73917 -0.00002 0.00000 -0.00077 -0.00077 1.73840 A58 2.31579 0.00000 0.00000 0.00025 0.00025 2.31604 A59 1.30267 0.00000 0.00000 0.00024 0.00024 1.30291 A60 1.56466 -0.00001 0.00000 -0.00062 -0.00062 1.56404 A61 2.19891 0.00000 0.00000 -0.00007 -0.00007 2.19884 A62 1.86730 0.00000 0.00000 -0.00003 -0.00003 1.86727 A63 2.10174 0.00000 0.00000 0.00019 0.00019 2.10193 A64 1.54113 -0.00001 0.00000 -0.00062 -0.00062 1.54051 A65 1.61020 0.00002 0.00000 0.00123 0.00123 1.61143 A66 1.55761 -0.00001 0.00000 -0.00102 -0.00102 1.55659 A67 1.90328 0.00001 0.00000 0.00013 0.00013 1.90341 A68 2.02643 -0.00001 0.00000 -0.00017 -0.00017 2.02626 A69 2.35347 0.00000 0.00000 0.00004 0.00004 2.35351 A70 1.53835 -0.00001 0.00000 -0.00027 -0.00027 1.53808 A71 1.61015 0.00003 0.00000 0.00086 0.00086 1.61102 A72 1.55992 -0.00002 0.00000 -0.00079 -0.00078 1.55913 A73 1.90326 0.00001 0.00000 0.00011 0.00011 1.90336 A74 2.02635 -0.00001 0.00000 -0.00009 -0.00009 2.02627 A75 2.35357 0.00000 0.00000 -0.00002 -0.00002 2.35355 D1 -0.59945 0.00000 0.00000 -0.00059 -0.00059 -0.60004 D2 2.94842 0.00000 0.00000 0.00022 0.00022 2.94864 D3 1.63219 0.00000 0.00000 0.00036 0.00036 1.63255 D4 2.71123 0.00000 0.00000 0.00007 0.00007 2.71130 D5 -0.02409 0.00000 0.00000 0.00088 0.00088 -0.02321 D6 -1.34032 0.00000 0.00000 0.00102 0.00102 -1.33930 D7 0.00039 0.00000 0.00000 0.00001 0.00001 0.00040 D8 -0.87142 0.00000 0.00000 -0.00033 -0.00033 -0.87174 D9 -2.97296 0.00000 0.00000 0.00066 0.00066 -2.97229 D10 0.87250 0.00000 0.00000 0.00012 0.00012 0.87262 D11 0.00070 0.00000 0.00000 -0.00022 -0.00022 0.00048 D12 -2.10084 0.00000 0.00000 0.00078 0.00078 -2.10007 D13 2.97354 0.00000 0.00000 -0.00064 -0.00064 2.97291 D14 2.10174 0.00000 0.00000 -0.00097 -0.00097 2.10077 D15 0.00020 0.00000 0.00000 0.00002 0.00002 0.00022 D16 -2.68017 0.00000 0.00000 0.00029 0.00029 -2.67988 D17 -0.00131 0.00000 0.00000 0.00040 0.00040 -0.00090 D18 2.21341 0.00000 0.00000 0.00027 0.00027 2.21367 D19 -1.96779 0.00001 0.00000 0.00065 0.00065 -1.96715 D20 1.43422 0.00000 0.00000 0.00045 0.00045 1.43468 D21 -2.17010 0.00000 0.00000 0.00056 0.00056 -2.16953 D22 0.04461 0.00000 0.00000 0.00043 0.00043 0.04504 D23 2.14660 0.00000 0.00000 0.00081 0.00081 2.14741 D24 2.73583 0.00000 0.00000 0.00141 0.00141 2.73724 D25 -1.53407 0.00000 0.00000 0.00145 0.00145 -1.53263 D26 0.57273 0.00000 0.00000 0.00111 0.00111 0.57384 D27 -0.79390 0.00000 0.00000 0.00066 0.00066 -0.79324 D28 1.21938 0.00000 0.00000 0.00070 0.00070 1.22008 D29 -2.95700 -0.00001 0.00000 0.00036 0.00036 -2.95664 D30 1.01060 0.00001 0.00000 0.00108 0.00108 1.01168 D31 3.02388 0.00000 0.00000 0.00112 0.00112 3.02500 D32 -1.15250 0.00000 0.00000 0.00078 0.00078 -1.15172 D33 0.92135 0.00000 0.00000 0.00101 0.00101 0.92236 D34 2.93463 0.00000 0.00000 0.00104 0.00104 2.93567 D35 -1.24175 0.00000 0.00000 0.00071 0.00071 -1.24104 D36 1.07063 0.00000 0.00000 -0.00008 -0.00008 1.07055 D37 -0.87270 0.00001 0.00000 0.00021 0.00021 -0.87249 D38 0.59955 0.00000 0.00000 0.00011 0.00011 0.59965 D39 -2.71095 0.00000 0.00000 -0.00054 -0.00054 -2.71149 D40 -2.94888 -0.00001 0.00000 0.00048 0.00048 -2.94840 D41 0.02380 -0.00001 0.00000 -0.00017 -0.00017 0.02363 D42 -1.63336 0.00000 0.00000 0.00018 0.00018 -1.63318 D43 1.33932 0.00000 0.00000 -0.00047 -0.00047 1.33885 D44 -0.57462 0.00000 0.00000 0.00042 0.00042 -0.57420 D45 -2.73789 0.00000 0.00000 0.00007 0.00007 -2.73782 D46 1.53196 0.00000 0.00000 0.00033 0.00033 1.53229 D47 2.95574 0.00000 0.00000 0.00004 0.00004 2.95578 D48 0.79247 0.00000 0.00000 -0.00031 -0.00031 0.79216 D49 -1.22087 0.00001 0.00000 -0.00005 -0.00005 -1.22092 D50 1.15158 0.00000 0.00000 0.00012 0.00012 1.15169 D51 -1.01170 -0.00001 0.00000 -0.00023 -0.00023 -1.01192 D52 -3.02503 0.00000 0.00000 0.00003 0.00003 -3.02500 D53 1.24216 0.00000 0.00000 0.00009 0.00009 1.24225 D54 -0.92112 0.00000 0.00000 -0.00025 -0.00025 -0.92137 D55 -2.93445 0.00000 0.00000 0.00001 0.00001 -2.93445 D56 -1.07299 0.00000 0.00000 0.00042 0.00042 -1.07257 D57 0.87076 -0.00001 0.00000 -0.00021 -0.00021 0.87055 D58 2.68009 0.00000 0.00000 -0.00007 -0.00007 2.68002 D59 -0.00131 0.00000 0.00000 0.00040 0.00040 -0.00090 D60 -2.21579 0.00000 0.00000 0.00047 0.00047 -2.21532 D61 1.96468 0.00000 0.00000 -0.00013 -0.00013 1.96455 D62 -1.43383 0.00000 0.00000 -0.00043 -0.00043 -1.43426 D63 2.16796 0.00000 0.00000 0.00004 0.00004 2.16801 D64 -0.04652 0.00000 0.00000 0.00011 0.00011 -0.04641 D65 -2.14923 0.00000 0.00000 -0.00049 -0.00049 -2.14972 D66 -0.74005 0.00001 0.00000 -0.00015 -0.00015 -0.74020 D67 -2.76458 0.00000 0.00000 -0.00002 -0.00002 -2.76460 D68 1.45787 0.00001 0.00000 0.00007 0.00007 1.45793 D69 0.00131 0.00000 0.00000 -0.00097 -0.00097 0.00034 D70 2.16666 0.00001 0.00000 -0.00069 -0.00069 2.16597 D71 -2.08703 0.00000 0.00000 -0.00096 -0.00096 -2.08799 D72 -2.16344 -0.00001 0.00000 -0.00135 -0.00135 -2.16478 D73 0.00191 -0.00001 0.00000 -0.00107 -0.00107 0.00085 D74 2.03141 -0.00002 0.00000 -0.00134 -0.00134 2.03007 D75 2.09003 0.00000 0.00000 -0.00136 -0.00136 2.08867 D76 -2.02780 0.00000 0.00000 -0.00108 -0.00108 -2.02889 D77 0.00169 0.00000 0.00000 -0.00135 -0.00135 0.00034 D78 -1.83359 -0.00002 0.00000 0.00041 0.00041 -1.83318 D79 0.06877 -0.00001 0.00000 0.00049 0.00049 0.06926 D80 2.42256 0.00000 0.00000 0.00046 0.00046 2.42302 D81 0.74170 0.00000 0.00000 -0.00021 -0.00021 0.74149 D82 -1.45641 0.00000 0.00000 -0.00040 -0.00040 -1.45681 D83 2.76619 0.00000 0.00000 -0.00025 -0.00025 2.76593 D84 1.83079 0.00001 0.00000 0.00033 0.00033 1.83112 D85 -0.07168 0.00000 0.00000 0.00024 0.00024 -0.07144 D86 -2.42527 -0.00001 0.00000 0.00022 0.00022 -2.42506 D87 -1.61828 -0.00001 0.00000 -0.00077 -0.00077 -1.61905 D88 -0.01603 0.00001 0.00000 0.00032 0.00032 -0.01571 D89 3.12335 0.00000 0.00000 0.00067 0.00067 3.12401 D90 1.61741 0.00002 0.00000 0.00074 0.00074 1.61815 D91 0.01617 -0.00001 0.00000 -0.00007 -0.00007 0.01609 D92 -3.12300 -0.00001 0.00000 -0.00026 -0.00026 -3.12326 D93 -0.47101 -0.00001 0.00000 -0.00041 -0.00041 -0.47142 D94 0.00139 0.00000 0.00000 -0.00029 -0.00029 0.00111 D95 0.00818 0.00000 0.00000 -0.00031 -0.00030 0.00787 D96 -1.78893 -0.00002 0.00000 -0.00087 -0.00087 -1.78980 D97 1.85552 -0.00002 0.00000 -0.00110 -0.00110 1.85441 D98 0.00069 0.00000 0.00000 -0.00021 -0.00021 0.00048 D99 0.47309 0.00000 0.00000 -0.00009 -0.00009 0.47300 D100 0.47988 0.00000 0.00000 -0.00011 -0.00011 0.47976 D101 -1.31723 -0.00001 0.00000 -0.00067 -0.00067 -1.31791 D102 2.32722 -0.00001 0.00000 -0.00091 -0.00091 2.32631 D103 -0.47632 -0.00001 0.00000 -0.00065 -0.00065 -0.47697 D104 -0.00392 0.00000 0.00000 -0.00053 -0.00053 -0.00445 D105 0.00286 -0.00001 0.00000 -0.00054 -0.00054 0.00232 D106 -1.79425 -0.00002 0.00000 -0.00111 -0.00111 -1.79535 D107 1.85021 -0.00002 0.00000 -0.00134 -0.00134 1.84886 D108 1.31977 0.00001 0.00000 0.00091 0.00091 1.32068 D109 1.79217 0.00001 0.00000 0.00103 0.00103 1.79320 D110 1.79895 0.00001 0.00000 0.00101 0.00101 1.79996 D111 0.00184 0.00000 0.00000 0.00045 0.00045 0.00229 D112 -2.63689 0.00000 0.00000 0.00021 0.00021 -2.63668 D113 -2.32631 0.00001 0.00000 0.00109 0.00109 -2.32522 D114 -1.85391 0.00002 0.00000 0.00121 0.00121 -1.85270 D115 -1.84713 0.00001 0.00000 0.00119 0.00119 -1.84594 D116 2.63895 0.00000 0.00000 0.00063 0.00063 2.63958 D117 0.00022 0.00000 0.00000 0.00039 0.00039 0.00061 D118 -0.38743 0.00000 0.00000 0.00002 0.00002 -0.38741 D119 -1.94043 0.00000 0.00000 0.00024 0.00024 -1.94019 D120 1.20397 0.00000 0.00000 -0.00019 -0.00019 1.20377 D121 -0.27340 0.00000 0.00000 0.00006 0.00006 -0.27335 D122 -1.82641 0.00000 0.00000 0.00028 0.00028 -1.82612 D123 1.31799 0.00001 0.00000 -0.00016 -0.00016 1.31783 D124 -0.79482 0.00000 0.00000 -0.00002 -0.00002 -0.79484 D125 -2.34783 0.00000 0.00000 0.00021 0.00021 -2.34762 D126 0.79657 0.00001 0.00000 -0.00023 -0.00023 0.79634 D127 1.56272 -0.00001 0.00000 -0.00068 -0.00068 1.56205 D128 0.00972 -0.00001 0.00000 -0.00045 -0.00045 0.00927 D129 -3.12907 0.00000 0.00000 -0.00089 -0.00089 -3.12996 D130 -2.04954 0.00000 0.00000 -0.00051 -0.00051 -2.05005 D131 2.68065 0.00000 0.00000 -0.00029 -0.00029 2.68036 D132 -0.45814 0.00000 0.00000 -0.00073 -0.00073 -0.45887 D133 0.27667 0.00000 0.00000 -0.00057 -0.00057 0.27610 D134 1.82671 0.00000 0.00000 -0.00056 -0.00056 1.82616 D135 -1.31795 0.00000 0.00000 -0.00032 -0.00032 -1.31827 D136 0.38922 0.00000 0.00000 -0.00036 -0.00036 0.38886 D137 1.93927 0.00000 0.00000 -0.00035 -0.00035 1.93892 D138 -1.20540 0.00000 0.00000 -0.00011 -0.00011 -1.20551 D139 0.79596 0.00001 0.00000 -0.00022 -0.00022 0.79574 D140 2.34601 0.00000 0.00000 -0.00021 -0.00021 2.34580 D141 -0.79865 0.00000 0.00000 0.00003 0.00003 -0.79862 D142 -1.56014 0.00001 0.00000 -0.00022 -0.00022 -1.56036 D143 -0.01009 0.00000 0.00000 -0.00021 -0.00021 -0.01030 D144 3.12844 0.00000 0.00000 0.00003 0.00003 3.12846 D145 2.05069 0.00001 0.00000 -0.00036 -0.00036 2.05034 D146 -2.68244 0.00000 0.00000 -0.00035 -0.00035 -2.68279 D147 0.45608 0.00000 0.00000 -0.00011 -0.00011 0.45597 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002811 0.001800 NO RMS Displacement 0.000485 0.001200 YES Predicted change in Energy=-2.945848D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.312402 -0.701061 -0.665186 2 6 0 1.377111 -1.356222 0.135128 3 6 0 1.379689 1.354719 0.131757 4 6 0 2.313529 0.695729 -0.667082 5 6 0 0.975392 -0.759713 1.439898 6 1 0 -0.035256 -1.143340 1.747704 7 1 0 1.703451 -1.129032 2.215612 8 6 0 0.977086 0.762344 1.438097 9 1 0 -0.032482 1.148905 1.745858 10 1 0 1.706239 1.131934 2.212706 11 1 0 1.221143 2.440430 0.026672 12 1 0 1.216809 -2.441990 0.033275 13 8 0 -2.070016 0.001092 0.278488 14 6 0 -0.286096 0.704593 -1.097906 15 6 0 -0.286885 -0.705508 -1.097226 16 1 0 0.070609 1.345930 -1.907383 17 1 0 0.070925 -1.348049 -1.905199 18 6 0 -1.417544 1.140261 -0.234831 19 8 0 -1.876637 2.219607 0.102655 20 6 0 -1.419268 -1.139237 -0.234477 21 8 0 -1.880489 -2.217770 0.102690 22 1 0 2.920570 1.250546 -1.396869 23 1 0 2.918701 -1.258837 -1.393327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394455 0.000000 3 C 2.394014 2.710945 0.000000 4 C 1.396792 2.393935 1.394443 0.000000 5 C 2.494476 1.489840 2.519030 2.889340 0.000000 6 H 3.395459 2.154182 3.294488 3.837989 1.123977 7 H 2.975395 2.118142 3.258265 3.465815 1.126144 8 C 2.889364 2.519141 1.489806 2.494454 1.522059 9 H 3.838487 3.295006 2.154508 3.395794 2.179964 10 H 3.465482 3.258155 2.118163 2.975274 2.170184 11 H 3.396834 3.801402 1.102247 2.172230 3.506924 12 H 2.172326 1.102253 3.801477 3.396848 2.206111 13 O 4.537523 3.707498 3.708678 4.537851 3.346969 14 C 2.985850 2.921231 2.170156 2.635098 3.189983 15 C 2.634952 2.170486 2.921028 2.985071 2.834303 16 H 3.280071 3.630486 2.423192 2.644201 4.056680 17 H 2.642053 2.422628 3.628637 3.277078 3.514807 18 C 4.181885 3.765553 2.829291 3.782242 3.484359 19 O 5.164100 4.834717 3.369353 4.524621 4.335740 20 C 3.781913 2.829033 3.766710 4.181869 2.946517 21 O 4.524420 3.369760 4.836557 5.164380 3.474206 22 H 2.171175 3.394778 2.172985 1.099504 3.983981 23 H 1.099501 2.173052 3.394866 2.171174 3.471705 6 7 8 9 10 6 H 0.000000 7 H 1.800624 0.000000 8 C 2.179983 2.170124 0.000000 9 H 2.292247 2.902263 1.123998 0.000000 10 H 2.902741 2.260970 1.126179 1.800385 0.000000 11 H 4.169400 4.214872 2.206277 2.489019 2.593497 12 H 2.488660 2.592928 3.506957 4.169915 4.214546 13 O 2.758363 4.389611 3.347988 2.760832 4.390911 14 C 3.402245 4.277836 2.833775 2.889417 3.887438 15 C 2.889401 3.887893 3.190623 3.403923 4.278362 16 H 4.423498 5.078455 3.514899 3.660003 4.438042 17 H 3.660175 4.437814 4.056170 4.424443 5.077569 18 C 3.325055 4.571101 2.945464 2.416940 3.968441 19 O 4.172084 5.338071 3.471420 2.692105 4.297947 20 C 2.417550 3.969183 3.486550 3.328738 4.573371 21 O 2.695432 4.300514 4.339370 4.177276 5.342032 22 H 4.935173 4.493750 3.471672 4.313650 3.810210 23 H 4.313383 3.810265 3.983969 4.935705 4.493253 11 12 13 14 15 11 H 0.000000 12 H 4.882426 0.000000 13 O 4.104328 4.102681 0.000000 14 C 2.559214 3.665962 2.360454 0.000000 15 C 3.665272 2.560175 2.360386 1.410101 0.000000 16 H 2.502444 4.407751 3.341990 1.092614 2.234403 17 H 4.405417 2.503485 3.342498 2.234396 1.092570 18 C 2.953217 4.454684 1.409582 1.488247 2.330016 19 O 3.106570 5.595061 2.233858 2.503285 3.538831 20 C 4.455781 2.952584 1.409595 2.330085 1.488202 21 O 5.596850 3.106179 2.233870 3.538888 2.503260 22 H 2.516018 4.310792 5.410536 3.266520 3.768780 23 H 4.310763 2.516243 5.410146 3.770021 3.266440 16 17 18 19 20 16 H 0.000000 17 H 2.693980 0.000000 18 C 2.248183 3.346244 0.000000 19 O 2.931780 4.533503 1.220514 0.000000 20 C 3.345804 2.248464 2.279499 3.406565 0.000000 21 O 4.532895 2.931902 3.406554 4.437379 1.220508 22 H 2.896895 3.889932 4.492407 5.118677 5.088852 23 H 3.893674 2.894788 5.089283 6.110058 4.491682 21 22 23 21 O 0.000000 22 H 6.109670 0.000000 23 H 5.117602 2.509387 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306145 -0.700776 -0.662927 2 6 0 1.369650 -1.356004 0.135922 3 6 0 1.371913 1.354938 0.132408 4 6 0 2.307111 0.696015 -0.664897 5 6 0 0.965769 -0.759472 1.440013 6 1 0 -0.045326 -1.143201 1.746219 7 1 0 1.692627 -1.128663 2.216914 8 6 0 0.967286 0.762586 1.438133 9 1 0 -0.042819 1.149044 1.744254 10 1 0 1.695153 1.132303 2.213890 11 1 0 1.213408 2.440624 0.027010 12 1 0 1.209640 -2.441796 0.033870 13 8 0 -2.077862 0.000911 0.273680 14 6 0 -0.291821 0.704548 -1.099890 15 6 0 -0.292445 -0.705552 -1.099134 16 1 0 0.066106 1.345884 -1.908828 17 1 0 0.066736 -1.348095 -1.906498 18 6 0 -1.424702 1.140129 -0.238653 19 8 0 -1.884464 2.219440 0.098038 20 6 0 -1.426158 -1.139369 -0.238179 21 8 0 -1.887793 -2.217938 0.098307 22 1 0 2.915256 1.250864 -1.393740 23 1 0 2.913677 -1.258520 -1.390065 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201119 0.8806489 0.6753164 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5464216978 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504195236942E-01 A.U. after 12 cycles Convg = 0.4936D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080373 0.000027443 0.000026002 2 6 0.000074726 0.000054360 0.000018314 3 6 -0.000017673 -0.000041240 -0.000035952 4 6 -0.000036070 -0.000020584 0.000024786 5 6 0.000008362 -0.000035128 -0.000103956 6 1 -0.000023018 0.000013773 0.000029947 7 1 -0.000010639 -0.000016062 0.000009600 8 6 0.000034040 0.000034694 -0.000034322 9 1 -0.000014708 -0.000007784 -0.000011685 10 1 -0.000000265 0.000003076 -0.000008843 11 1 0.000026694 0.000004972 0.000041597 12 1 0.000008516 0.000007292 0.000001218 13 8 0.000008035 0.000000493 -0.000003848 14 6 -0.000030383 0.000007439 -0.000013532 15 6 0.000020769 -0.000018979 0.000024626 16 1 0.000006909 -0.000013163 0.000017073 17 1 -0.000066785 -0.000002004 -0.000029141 18 6 0.000056421 0.000019362 0.000007605 19 8 -0.000030709 0.000059153 -0.000006416 20 6 0.000070904 -0.000010594 -0.000010678 21 8 -0.000014921 -0.000062946 0.000013375 22 1 0.000008667 -0.000007384 0.000023169 23 1 0.000001500 0.000003810 0.000021061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103956 RMS 0.000031975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064957 RMS 0.000012782 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04600 0.00389 0.00552 0.00937 0.01146 Eigenvalues --- 0.01581 0.01752 0.01841 0.02150 0.02257 Eigenvalues --- 0.02442 0.02643 0.02827 0.02920 0.02965 Eigenvalues --- 0.03165 0.03300 0.03536 0.03765 0.04428 Eigenvalues --- 0.04623 0.04958 0.05018 0.05187 0.05679 Eigenvalues --- 0.06231 0.06468 0.06739 0.07379 0.07546 Eigenvalues --- 0.08099 0.09265 0.09449 0.10521 0.10766 Eigenvalues --- 0.12819 0.13534 0.16352 0.17641 0.17784 Eigenvalues --- 0.22147 0.23860 0.25915 0.26109 0.27080 Eigenvalues --- 0.27226 0.29095 0.29201 0.29471 0.29952 Eigenvalues --- 0.31056 0.31121 0.31551 0.32110 0.33801 Eigenvalues --- 0.33823 0.36346 0.39547 0.42049 0.47366 Eigenvalues --- 0.59467 0.94854 0.99807 Eigenvectors required to have negative eigenvalues: R12 R7 R23 R24 R13 1 0.38124 0.35799 0.22918 0.21347 0.19956 R8 R14 R3 D116 D38 1 0.17663 0.15623 0.14560 0.12557 -0.11888 RFO step: Lambda0=4.032873237D-10 Lambda=-2.85424109D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019031 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63514 -0.00006 0.00000 -0.00017 -0.00017 2.63497 R2 2.63956 -0.00004 0.00000 -0.00007 -0.00007 2.63949 R3 4.97934 -0.00002 0.00000 -0.00040 -0.00040 4.97894 R4 2.07776 -0.00002 0.00000 -0.00005 -0.00005 2.07771 R5 2.81539 -0.00006 0.00000 -0.00014 -0.00014 2.81525 R6 2.08296 0.00000 0.00000 -0.00002 -0.00002 2.08293 R7 4.10162 0.00000 0.00000 -0.00074 -0.00074 4.10089 R8 4.57810 0.00002 0.00000 0.00047 0.00047 4.57858 R9 2.63511 -0.00005 0.00000 -0.00020 -0.00020 2.63491 R10 2.81533 -0.00005 0.00000 -0.00022 -0.00022 2.81510 R11 2.08294 0.00000 0.00000 -0.00003 -0.00003 2.08291 R12 4.10100 0.00000 0.00000 0.00096 0.00096 4.10196 R13 4.57917 -0.00001 0.00000 0.00010 0.00010 4.57927 R14 4.97961 -0.00001 0.00000 0.00048 0.00048 4.98010 R15 2.07776 -0.00001 0.00000 -0.00004 -0.00004 2.07772 R16 2.12401 0.00002 0.00000 0.00001 0.00001 2.12402 R17 2.12810 0.00001 0.00000 0.00003 0.00003 2.12814 R18 2.87628 0.00002 0.00000 0.00010 0.00010 2.87638 R19 4.56851 -0.00001 0.00000 -0.00008 -0.00008 4.56842 R20 2.12405 0.00001 0.00000 0.00003 0.00003 2.12408 R21 2.12817 -0.00001 0.00000 0.00000 0.00000 2.12817 R22 4.56736 -0.00002 0.00000 -0.00015 -0.00015 4.56721 R23 4.83621 0.00001 0.00000 0.00135 0.00135 4.83756 R24 4.83803 0.00000 0.00000 -0.00096 -0.00096 4.83707 R25 2.66372 0.00003 0.00000 0.00011 0.00011 2.66384 R26 2.66375 0.00003 0.00000 0.00004 0.00004 2.66378 R27 2.66470 0.00002 0.00000 0.00004 0.00004 2.66475 R28 2.06474 -0.00001 0.00000 -0.00006 -0.00006 2.06468 R29 2.81238 -0.00002 0.00000 -0.00013 -0.00013 2.81225 R30 2.06466 -0.00001 0.00000 0.00002 0.00002 2.06468 R31 2.81230 -0.00003 0.00000 -0.00002 -0.00002 2.81228 R32 2.30644 0.00006 0.00000 0.00007 0.00007 2.30650 R33 2.30643 0.00006 0.00000 0.00007 0.00007 2.30649 A1 2.06139 0.00002 0.00000 0.00004 0.00004 2.06143 A2 2.10783 -0.00001 0.00000 0.00000 0.00000 2.10783 A3 1.57306 0.00001 0.00000 0.00029 0.00029 1.57335 A4 2.10128 -0.00001 0.00000 0.00000 0.00000 2.10129 A5 2.02031 0.00000 0.00000 0.00005 0.00005 2.02036 A6 2.08906 -0.00001 0.00000 -0.00006 -0.00006 2.08899 A7 2.10286 0.00001 0.00000 0.00001 0.00001 2.10287 A8 1.44717 0.00001 0.00000 0.00024 0.00024 1.44740 A9 2.02207 0.00000 0.00000 0.00001 0.00001 2.02207 A10 1.74213 0.00000 0.00000 0.00013 0.00013 1.74226 A11 2.20290 0.00000 0.00000 0.00007 0.00007 2.20297 A12 1.41728 0.00000 0.00000 -0.00019 -0.00019 1.41709 A13 2.08908 -0.00001 0.00000 0.00002 0.00002 2.08911 A14 2.10273 0.00002 0.00000 0.00010 0.00010 2.10283 A15 1.44848 0.00001 0.00000 -0.00011 -0.00011 1.44837 A16 2.02237 -0.00001 0.00000 -0.00010 -0.00010 2.02227 A17 1.74193 0.00000 0.00000 -0.00024 -0.00024 1.74169 A18 2.20241 0.00000 0.00000 -0.00025 -0.00025 2.20215 A19 1.41582 0.00001 0.00000 0.00035 0.00035 1.41617 A20 2.06152 0.00001 0.00000 0.00005 0.00005 2.06157 A21 1.57359 0.00000 0.00000 -0.00027 -0.00027 1.57332 A22 2.10128 -0.00001 0.00000 -0.00002 -0.00002 2.10127 A23 2.10774 0.00000 0.00000 0.00000 0.00000 2.10773 A24 2.02023 0.00001 0.00000 0.00032 0.00032 2.02055 A25 1.92371 0.00001 0.00000 0.00032 0.00032 1.92403 A26 1.87300 0.00000 0.00000 -0.00012 -0.00012 1.87289 A27 1.98127 0.00000 0.00000 0.00000 0.00000 1.98128 A28 1.85537 -0.00001 0.00000 -0.00001 -0.00001 1.85536 A29 1.92052 0.00000 0.00000 -0.00022 -0.00022 1.92030 A30 1.90503 0.00000 0.00000 0.00002 0.00002 1.90505 A31 1.86465 -0.00001 0.00000 -0.00025 -0.00025 1.86440 A32 1.98117 0.00000 0.00000 0.00000 0.00000 1.98117 A33 1.92417 0.00000 0.00000 -0.00008 -0.00008 1.92410 A34 1.87303 0.00000 0.00000 0.00002 0.00002 1.87305 A35 1.92047 0.00000 0.00000 0.00007 0.00007 1.92054 A36 1.90507 0.00000 0.00000 0.00000 0.00000 1.90508 A37 1.85495 0.00000 0.00000 -0.00001 -0.00001 1.85493 A38 1.86409 0.00000 0.00000 0.00019 0.00019 1.86428 A39 1.88343 0.00002 0.00000 0.00013 0.00013 1.88356 A40 1.87521 -0.00001 0.00000 -0.00011 -0.00011 1.87510 A41 1.73885 0.00000 0.00000 -0.00001 -0.00001 1.73884 A42 0.86245 0.00000 0.00000 -0.00019 -0.00019 0.86226 A43 1.56791 -0.00001 0.00000 -0.00007 -0.00007 1.56784 A44 1.37049 0.00001 0.00000 -0.00034 -0.00034 1.37014 A45 2.28656 -0.00001 0.00000 -0.00011 -0.00011 2.28645 A46 2.31636 -0.00001 0.00000 -0.00027 -0.00027 2.31609 A47 1.30275 0.00001 0.00000 -0.00022 -0.00022 1.30253 A48 1.56516 -0.00001 0.00000 0.00001 0.00001 1.56516 A49 2.19878 -0.00001 0.00000 0.00005 0.00005 2.19883 A50 1.86715 0.00001 0.00000 0.00009 0.00009 1.86724 A51 2.10136 -0.00001 0.00000 0.00014 0.00014 2.10149 A52 0.86236 -0.00001 0.00000 0.00009 0.00009 0.86245 A53 1.56864 -0.00001 0.00000 0.00004 0.00004 1.56868 A54 1.36861 0.00002 0.00000 0.00063 0.00063 1.36924 A55 2.28636 -0.00001 0.00000 -0.00003 -0.00003 2.28633 A56 1.87512 -0.00001 0.00000 0.00007 0.00007 1.87519 A57 1.73840 0.00000 0.00000 -0.00004 -0.00004 1.73836 A58 2.31604 -0.00001 0.00000 0.00017 0.00017 2.31621 A59 1.30291 0.00001 0.00000 0.00044 0.00044 1.30336 A60 1.56404 -0.00001 0.00000 -0.00008 -0.00008 1.56396 A61 2.19884 0.00000 0.00000 -0.00009 -0.00009 2.19875 A62 1.86727 0.00001 0.00000 0.00003 0.00003 1.86730 A63 2.10193 -0.00001 0.00000 -0.00031 -0.00031 2.10162 A64 1.54051 0.00000 0.00000 -0.00002 -0.00002 1.54049 A65 1.61143 -0.00001 0.00000 -0.00003 -0.00003 1.61141 A66 1.55659 0.00001 0.00000 0.00015 0.00015 1.55674 A67 1.90341 -0.00003 0.00000 -0.00013 -0.00013 1.90328 A68 2.02626 0.00002 0.00000 0.00007 0.00007 2.02633 A69 2.35351 0.00001 0.00000 0.00006 0.00006 2.35357 A70 1.53808 0.00000 0.00000 -0.00011 -0.00011 1.53797 A71 1.61102 0.00000 0.00000 0.00007 0.00007 1.61109 A72 1.55913 0.00000 0.00000 0.00009 0.00009 1.55922 A73 1.90336 -0.00002 0.00000 -0.00012 -0.00012 1.90324 A74 2.02627 0.00002 0.00000 0.00016 0.00016 2.02643 A75 2.35355 0.00000 0.00000 -0.00004 -0.00004 2.35351 D1 -0.60004 0.00000 0.00000 0.00004 0.00004 -0.60000 D2 2.94864 0.00001 0.00000 0.00017 0.00017 2.94881 D3 1.63255 0.00000 0.00000 0.00025 0.00025 1.63280 D4 2.71130 -0.00001 0.00000 -0.00022 -0.00022 2.71108 D5 -0.02321 0.00000 0.00000 -0.00008 -0.00008 -0.02329 D6 -1.33930 -0.00001 0.00000 -0.00001 -0.00001 -1.33931 D7 0.00040 -0.00001 0.00000 -0.00006 -0.00006 0.00033 D8 -0.87174 -0.00001 0.00000 -0.00010 -0.00010 -0.87185 D9 -2.97229 -0.00001 0.00000 -0.00030 -0.00030 -2.97259 D10 0.87262 0.00000 0.00000 -0.00007 -0.00007 0.87256 D11 0.00048 0.00000 0.00000 -0.00010 -0.00010 0.00038 D12 -2.10007 -0.00001 0.00000 -0.00031 -0.00031 -2.10037 D13 2.97291 0.00001 0.00000 0.00019 0.00019 2.97310 D14 2.10077 0.00001 0.00000 0.00015 0.00015 2.10092 D15 0.00022 0.00000 0.00000 -0.00005 -0.00005 0.00017 D16 -2.67988 -0.00001 0.00000 0.00005 0.00005 -2.67982 D17 -0.00090 0.00000 0.00000 0.00020 0.00020 -0.00071 D18 2.21367 0.00000 0.00000 0.00000 0.00000 2.21367 D19 -1.96715 -0.00001 0.00000 0.00013 0.00013 -1.96702 D20 1.43468 0.00000 0.00000 -0.00013 -0.00013 1.43455 D21 -2.16953 0.00000 0.00000 0.00001 0.00001 -2.16952 D22 0.04504 0.00000 0.00000 -0.00019 -0.00019 0.04485 D23 2.14741 0.00000 0.00000 -0.00006 -0.00006 2.14735 D24 2.73724 0.00000 0.00000 0.00010 0.00010 2.73733 D25 -1.53263 0.00000 0.00000 0.00018 0.00018 -1.53244 D26 0.57384 -0.00001 0.00000 0.00013 0.00013 0.57398 D27 -0.79324 0.00000 0.00000 -0.00003 -0.00003 -0.79327 D28 1.22008 0.00000 0.00000 0.00006 0.00006 1.22013 D29 -2.95664 -0.00001 0.00000 0.00001 0.00001 -2.95663 D30 1.01168 0.00000 0.00000 -0.00014 -0.00014 1.01154 D31 3.02500 -0.00001 0.00000 -0.00005 -0.00005 3.02494 D32 -1.15172 -0.00001 0.00000 -0.00010 -0.00010 -1.15182 D33 0.92236 0.00000 0.00000 -0.00025 -0.00025 0.92211 D34 2.93567 -0.00001 0.00000 -0.00016 -0.00016 2.93551 D35 -1.24104 -0.00001 0.00000 -0.00021 -0.00021 -1.24125 D36 1.07055 0.00000 0.00000 0.00003 0.00003 1.07059 D37 -0.87249 0.00000 0.00000 -0.00001 -0.00001 -0.87250 D38 0.59965 0.00001 0.00000 -0.00006 -0.00006 0.59960 D39 -2.71149 0.00001 0.00000 0.00018 0.00018 -2.71131 D40 -2.94840 -0.00002 0.00000 -0.00001 -0.00001 -2.94842 D41 0.02363 -0.00001 0.00000 0.00022 0.00022 0.02386 D42 -1.63318 0.00000 0.00000 0.00031 0.00031 -1.63288 D43 1.33885 0.00001 0.00000 0.00054 0.00054 1.33940 D44 -0.57420 0.00000 0.00000 0.00026 0.00026 -0.57394 D45 -2.73782 -0.00001 0.00000 0.00022 0.00022 -2.73760 D46 1.53229 0.00000 0.00000 0.00027 0.00027 1.53256 D47 2.95578 0.00001 0.00000 0.00017 0.00017 2.95595 D48 0.79216 0.00001 0.00000 0.00014 0.00014 0.79230 D49 -1.22092 0.00001 0.00000 0.00019 0.00019 -1.22073 D50 1.15169 0.00001 0.00000 0.00000 0.00000 1.15169 D51 -1.01192 0.00000 0.00000 -0.00004 -0.00004 -1.01196 D52 -3.02500 0.00000 0.00000 0.00001 0.00001 -3.02499 D53 1.24225 0.00000 0.00000 -0.00008 -0.00008 1.24217 D54 -0.92137 0.00000 0.00000 -0.00011 -0.00011 -0.92148 D55 -2.93445 0.00000 0.00000 -0.00007 -0.00007 -2.93451 D56 -1.07257 0.00000 0.00000 -0.00002 -0.00002 -1.07260 D57 0.87055 0.00001 0.00000 0.00004 0.00004 0.87059 D58 2.68002 0.00000 0.00000 0.00006 0.00006 2.68008 D59 -0.00090 0.00000 0.00000 0.00020 0.00020 -0.00071 D60 -2.21532 0.00000 0.00000 0.00007 0.00007 -2.21524 D61 1.96455 0.00001 0.00000 0.00022 0.00022 1.96478 D62 -1.43426 0.00000 0.00000 0.00000 0.00000 -1.43426 D63 2.16801 -0.00001 0.00000 0.00013 0.00013 2.16813 D64 -0.04641 0.00000 0.00000 0.00001 0.00001 -0.04640 D65 -2.14972 0.00001 0.00000 0.00015 0.00015 -2.14957 D66 -0.74020 0.00000 0.00000 0.00043 0.00043 -0.73977 D67 -2.76460 0.00000 0.00000 0.00041 0.00041 -2.76419 D68 1.45793 0.00001 0.00000 0.00051 0.00051 1.45844 D69 0.00034 0.00000 0.00000 -0.00027 -0.00027 0.00007 D70 2.16597 0.00001 0.00000 -0.00032 -0.00032 2.16565 D71 -2.08799 0.00001 0.00000 -0.00029 -0.00029 -2.08828 D72 -2.16478 -0.00001 0.00000 -0.00053 -0.00053 -2.16531 D73 0.00085 -0.00001 0.00000 -0.00057 -0.00057 0.00027 D74 2.03007 -0.00001 0.00000 -0.00055 -0.00055 2.02952 D75 2.08867 0.00000 0.00000 -0.00040 -0.00040 2.08827 D76 -2.02889 0.00000 0.00000 -0.00045 -0.00045 -2.02934 D77 0.00034 0.00001 0.00000 -0.00042 -0.00042 -0.00009 D78 -1.83318 0.00001 0.00000 -0.00030 -0.00030 -1.83347 D79 0.06926 -0.00002 0.00000 -0.00042 -0.00042 0.06884 D80 2.42302 -0.00001 0.00000 -0.00046 -0.00046 2.42256 D81 0.74149 0.00000 0.00000 0.00030 0.00030 0.74179 D82 -1.45681 -0.00001 0.00000 0.00031 0.00031 -1.45651 D83 2.76593 -0.00001 0.00000 0.00027 0.00027 2.76621 D84 1.83112 -0.00001 0.00000 -0.00023 -0.00023 1.83089 D85 -0.07144 0.00001 0.00000 -0.00010 -0.00010 -0.07154 D86 -2.42506 0.00001 0.00000 -0.00016 -0.00016 -2.42522 D87 -1.61905 0.00001 0.00000 0.00004 0.00004 -1.61901 D88 -0.01571 0.00000 0.00000 0.00001 0.00001 -0.01570 D89 3.12401 0.00000 0.00000 -0.00012 -0.00012 3.12390 D90 1.61815 0.00000 0.00000 0.00004 0.00004 1.61819 D91 0.01609 0.00000 0.00000 0.00000 0.00000 0.01609 D92 -3.12326 0.00000 0.00000 0.00007 0.00007 -3.12319 D93 -0.47142 0.00001 0.00000 0.00000 0.00000 -0.47141 D94 0.00111 0.00000 0.00000 -0.00001 -0.00001 0.00110 D95 0.00787 0.00000 0.00000 -0.00003 -0.00003 0.00785 D96 -1.78980 0.00000 0.00000 -0.00083 -0.00083 -1.79063 D97 1.85441 0.00000 0.00000 -0.00001 -0.00001 1.85441 D98 0.00048 0.00000 0.00000 -0.00010 -0.00010 0.00038 D99 0.47300 -0.00001 0.00000 -0.00011 -0.00011 0.47289 D100 0.47976 -0.00001 0.00000 -0.00013 -0.00013 0.47963 D101 -1.31791 -0.00002 0.00000 -0.00094 -0.00094 -1.31885 D102 2.32631 -0.00001 0.00000 -0.00011 -0.00011 2.32620 D103 -0.47697 0.00001 0.00000 -0.00003 -0.00003 -0.47700 D104 -0.00445 0.00000 0.00000 -0.00004 -0.00004 -0.00449 D105 0.00232 0.00000 0.00000 -0.00006 -0.00006 0.00226 D106 -1.79535 -0.00001 0.00000 -0.00086 -0.00086 -1.79622 D107 1.84886 0.00000 0.00000 -0.00004 -0.00004 1.84883 D108 1.32068 0.00001 0.00000 -0.00059 -0.00059 1.32009 D109 1.79320 -0.00001 0.00000 -0.00060 -0.00060 1.79260 D110 1.79996 -0.00001 0.00000 -0.00062 -0.00062 1.79935 D111 0.00229 -0.00001 0.00000 -0.00143 -0.00143 0.00087 D112 -2.63668 -0.00001 0.00000 -0.00060 -0.00060 -2.63728 D113 -2.32522 0.00001 0.00000 0.00002 0.00002 -2.32521 D114 -1.85270 0.00000 0.00000 0.00001 0.00001 -1.85269 D115 -1.84594 0.00000 0.00000 -0.00001 -0.00001 -1.84595 D116 2.63958 -0.00001 0.00000 -0.00082 -0.00082 2.63876 D117 0.00061 0.00000 0.00000 0.00001 0.00001 0.00062 D118 -0.38741 0.00000 0.00000 0.00005 0.00005 -0.38736 D119 -1.94019 0.00000 0.00000 0.00008 0.00008 -1.94010 D120 1.20377 0.00001 0.00000 0.00024 0.00024 1.20401 D121 -0.27335 0.00000 0.00000 0.00002 0.00002 -0.27333 D122 -1.82612 0.00000 0.00000 0.00005 0.00005 -1.82607 D123 1.31783 0.00000 0.00000 0.00021 0.00021 1.31804 D124 -0.79484 0.00000 0.00000 0.00022 0.00022 -0.79462 D125 -2.34762 0.00001 0.00000 0.00025 0.00025 -2.34737 D126 0.79634 0.00001 0.00000 0.00040 0.00040 0.79674 D127 1.56205 0.00000 0.00000 -0.00004 -0.00004 1.56200 D128 0.00927 0.00000 0.00000 -0.00001 -0.00001 0.00926 D129 -3.12996 0.00000 0.00000 0.00014 0.00014 -3.12981 D130 -2.05005 0.00000 0.00000 0.00049 0.00049 -2.04956 D131 2.68036 0.00000 0.00000 0.00052 0.00052 2.68088 D132 -0.45887 0.00001 0.00000 0.00068 0.00068 -0.45819 D133 0.27610 0.00000 0.00000 0.00017 0.00017 0.27627 D134 1.82616 0.00000 0.00000 0.00007 0.00007 1.82623 D135 -1.31827 0.00000 0.00000 -0.00003 -0.00003 -1.31829 D136 0.38886 0.00000 0.00000 0.00017 0.00017 0.38903 D137 1.93892 0.00000 0.00000 0.00007 0.00007 1.93899 D138 -1.20551 0.00000 0.00000 -0.00002 -0.00002 -1.20553 D139 0.79574 0.00000 0.00000 0.00026 0.00026 0.79600 D140 2.34580 0.00000 0.00000 0.00016 0.00016 2.34596 D141 -0.79862 0.00000 0.00000 0.00006 0.00006 -0.79856 D142 -1.56036 0.00001 0.00000 0.00009 0.00009 -1.56026 D143 -0.01030 0.00001 0.00000 0.00000 0.00000 -0.01030 D144 3.12846 0.00000 0.00000 -0.00010 -0.00010 3.12836 D145 2.05034 0.00001 0.00000 0.00080 0.00080 2.05113 D146 -2.68279 0.00001 0.00000 0.00070 0.00070 -2.68209 D147 0.45597 0.00000 0.00000 0.00060 0.00060 0.45657 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001140 0.001800 YES RMS Displacement 0.000190 0.001200 YES Predicted change in Energy=-1.425040D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3945 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,15) 2.635 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0995 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4898 -DE/DX = -0.0001 ! ! R6 R(2,12) 1.1023 -DE/DX = 0.0 ! ! R7 R(2,15) 2.1705 -DE/DX = 0.0 ! ! R8 R(2,17) 2.4226 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R10 R(3,8) 1.4898 -DE/DX = -0.0001 ! ! R11 R(3,11) 1.1022 -DE/DX = 0.0 ! ! R12 R(3,14) 2.1702 -DE/DX = 0.0 ! ! R13 R(3,16) 2.4232 -DE/DX = 0.0 ! ! R14 R(4,14) 2.6351 -DE/DX = 0.0 ! ! R15 R(4,22) 1.0995 -DE/DX = 0.0 ! ! R16 R(5,6) 1.124 -DE/DX = 0.0 ! ! R17 R(5,7) 1.1261 -DE/DX = 0.0 ! ! R18 R(5,8) 1.5221 -DE/DX = 0.0 ! ! R19 R(6,20) 2.4175 -DE/DX = 0.0 ! ! R20 R(8,9) 1.124 -DE/DX = 0.0 ! ! R21 R(8,10) 1.1262 -DE/DX = 0.0 ! ! R22 R(9,18) 2.4169 -DE/DX = 0.0 ! ! R23 R(11,14) 2.5592 -DE/DX = 0.0 ! ! R24 R(12,15) 2.5602 -DE/DX = 0.0 ! ! R25 R(13,18) 1.4096 -DE/DX = 0.0 ! ! R26 R(13,20) 1.4096 -DE/DX = 0.0 ! ! R27 R(14,15) 1.4101 -DE/DX = 0.0 ! ! R28 R(14,16) 1.0926 -DE/DX = 0.0 ! ! R29 R(14,18) 1.4882 -DE/DX = 0.0 ! ! R30 R(15,17) 1.0926 -DE/DX = 0.0 ! ! R31 R(15,20) 1.4882 -DE/DX = 0.0 ! ! R32 R(18,19) 1.2205 -DE/DX = 0.0001 ! ! R33 R(20,21) 1.2205 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 118.1092 -DE/DX = 0.0 ! ! A2 A(2,1,23) 120.7699 -DE/DX = 0.0 ! ! A3 A(4,1,15) 90.1296 -DE/DX = 0.0 ! ! A4 A(4,1,23) 120.3947 -DE/DX = 0.0 ! ! A5 A(15,1,23) 115.7551 -DE/DX = 0.0 ! ! A6 A(1,2,5) 119.6942 -DE/DX = 0.0 ! ! A7 A(1,2,12) 120.4852 -DE/DX = 0.0 ! ! A8 A(1,2,17) 82.9165 -DE/DX = 0.0 ! ! A9 A(5,2,12) 115.8558 -DE/DX = 0.0 ! ! A10 A(5,2,15) 99.8165 -DE/DX = 0.0 ! ! A11 A(5,2,17) 126.2171 -DE/DX = 0.0 ! ! A12 A(12,2,17) 81.2043 -DE/DX = 0.0 ! ! A13 A(4,3,8) 119.6957 -DE/DX = 0.0 ! ! A14 A(4,3,11) 120.4778 -DE/DX = 0.0 ! ! A15 A(4,3,16) 82.992 -DE/DX = 0.0 ! ! A16 A(8,3,11) 115.8731 -DE/DX = 0.0 ! ! A17 A(8,3,14) 99.8051 -DE/DX = 0.0 ! ! A18 A(8,3,16) 126.1888 -DE/DX = 0.0 ! ! A19 A(11,3,16) 81.1203 -DE/DX = 0.0 ! ! A20 A(1,4,3) 118.1164 -DE/DX = 0.0 ! ! A21 A(1,4,14) 90.1598 -DE/DX = 0.0 ! ! A22 A(1,4,22) 120.3946 -DE/DX = 0.0 ! ! A23 A(3,4,22) 120.7644 -DE/DX = 0.0 ! ! A24 A(14,4,22) 115.7507 -DE/DX = 0.0 ! ! A25 A(2,5,6) 110.2204 -DE/DX = 0.0 ! ! A26 A(2,5,7) 107.3151 -DE/DX = 0.0 ! ! A27 A(2,5,8) 113.5187 -DE/DX = 0.0 ! ! A28 A(6,5,7) 106.3049 -DE/DX = 0.0 ! ! A29 A(6,5,8) 110.0376 -DE/DX = 0.0 ! ! A30 A(7,5,8) 109.1501 -DE/DX = 0.0 ! ! A31 A(5,6,20) 106.8368 -DE/DX = 0.0 ! ! A32 A(3,8,5) 113.5129 -DE/DX = 0.0 ! ! A33 A(3,8,9) 110.2471 -DE/DX = 0.0 ! ! A34 A(3,8,10) 107.317 -DE/DX = 0.0 ! ! A35 A(5,8,9) 110.0349 -DE/DX = 0.0 ! ! A36 A(5,8,10) 109.1527 -DE/DX = 0.0 ! ! A37 A(9,8,10) 106.2808 -DE/DX = 0.0 ! ! A38 A(8,9,18) 106.8044 -DE/DX = 0.0 ! ! A39 A(18,13,20) 107.9127 -DE/DX = 0.0 ! ! A40 A(3,14,15) 107.4415 -DE/DX = 0.0 ! ! A41 A(3,14,18) 99.6288 -DE/DX = 0.0 ! ! A42 A(4,14,11) 49.4147 -DE/DX = 0.0 ! ! A43 A(4,14,15) 89.8344 -DE/DX = 0.0 ! ! A44 A(4,14,16) 78.5231 -DE/DX = 0.0 ! ! A45 A(4,14,18) 131.01 -DE/DX = 0.0 ! ! A46 A(11,14,15) 132.7177 -DE/DX = 0.0 ! ! A47 A(11,14,16) 74.6421 -DE/DX = 0.0 ! ! A48 A(11,14,18) 89.6768 -DE/DX = 0.0 ! ! A49 A(15,14,16) 125.9809 -DE/DX = 0.0 ! ! A50 A(15,14,18) 106.9797 -DE/DX = 0.0 ! ! A51 A(16,14,18) 120.3988 -DE/DX = 0.0 ! ! A52 A(1,15,12) 49.4095 -DE/DX = 0.0 ! ! A53 A(1,15,14) 89.8762 -DE/DX = 0.0 ! ! A54 A(1,15,17) 78.4154 -DE/DX = 0.0 ! ! A55 A(1,15,20) 130.9989 -DE/DX = 0.0 ! ! A56 A(2,15,14) 107.4363 -DE/DX = 0.0 ! ! A57 A(2,15,20) 99.6027 -DE/DX = 0.0 ! ! A58 A(12,15,14) 132.6993 -DE/DX = 0.0 ! ! A59 A(12,15,17) 74.6514 -DE/DX = 0.0 ! ! A60 A(12,15,20) 89.6129 -DE/DX = 0.0 ! ! A61 A(14,15,17) 125.9841 -DE/DX = 0.0 ! ! A62 A(14,15,20) 106.9868 -DE/DX = 0.0 ! ! A63 A(17,15,20) 120.4316 -DE/DX = 0.0 ! ! A64 A(9,18,13) 88.2648 -DE/DX = 0.0 ! ! A65 A(9,18,14) 92.3282 -DE/DX = 0.0 ! ! A66 A(9,18,19) 89.1859 -DE/DX = 0.0 ! ! A67 A(13,18,14) 109.0576 -DE/DX = 0.0 ! ! A68 A(13,18,19) 116.0962 -DE/DX = 0.0 ! ! A69 A(14,18,19) 134.8461 -DE/DX = 0.0 ! ! A70 A(6,20,13) 88.1255 -DE/DX = 0.0 ! ! A71 A(6,20,15) 92.3046 -DE/DX = 0.0 ! ! A72 A(6,20,21) 89.3317 -DE/DX = 0.0 ! ! A73 A(13,20,15) 109.0548 -DE/DX = 0.0 ! ! A74 A(13,20,21) 116.0966 -DE/DX = 0.0 ! ! A75 A(15,20,21) 134.8485 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -34.3798 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 168.9447 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 93.5382 -DE/DX = 0.0 ! ! D4 D(23,1,2,5) 155.3458 -DE/DX = 0.0 ! ! D5 D(23,1,2,12) -1.3297 -DE/DX = 0.0 ! ! D6 D(23,1,2,17) -76.7362 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0227 -DE/DX = 0.0 ! ! D8 D(2,1,4,14) -49.9472 -DE/DX = 0.0 ! ! D9 D(2,1,4,22) -170.2998 -DE/DX = 0.0 ! ! D10 D(15,1,4,3) 49.9976 -DE/DX = 0.0 ! ! D11 D(15,1,4,14) 0.0277 -DE/DX = 0.0 ! ! D12 D(15,1,4,22) -120.3249 -DE/DX = 0.0 ! ! D13 D(23,1,4,3) 170.335 -DE/DX = 0.0 ! ! D14 D(23,1,4,14) 120.3651 -DE/DX = 0.0 ! ! D15 D(23,1,4,22) 0.0125 -DE/DX = 0.0 ! ! D16 D(4,1,15,12) -153.5456 -DE/DX = 0.0 ! ! D17 D(4,1,15,14) -0.0518 -DE/DX = 0.0 ! ! D18 D(4,1,15,17) 126.8341 -DE/DX = 0.0 ! ! D19 D(4,1,15,20) -112.7092 -DE/DX = 0.0 ! ! D20 D(23,1,15,12) 82.2011 -DE/DX = 0.0 ! ! D21 D(23,1,15,14) -124.3051 -DE/DX = 0.0 ! ! D22 D(23,1,15,17) 2.5808 -DE/DX = 0.0 ! ! D23 D(23,1,15,20) 123.0375 -DE/DX = 0.0 ! ! D24 D(1,2,5,6) 156.8322 -DE/DX = 0.0 ! ! D25 D(1,2,5,7) -87.8131 -DE/DX = 0.0 ! ! D26 D(1,2,5,8) 32.8788 -DE/DX = 0.0 ! ! D27 D(12,2,5,6) -45.4495 -DE/DX = 0.0 ! ! D28 D(12,2,5,7) 69.9052 -DE/DX = 0.0 ! ! D29 D(12,2,5,8) -169.4028 -DE/DX = 0.0 ! ! D30 D(15,2,5,6) 57.9649 -DE/DX = 0.0 ! ! D31 D(15,2,5,7) 173.3195 -DE/DX = 0.0 ! ! D32 D(15,2,5,8) -65.9885 -DE/DX = 0.0 ! ! D33 D(17,2,5,6) 52.8471 -DE/DX = 0.0 ! ! D34 D(17,2,5,7) 168.2017 -DE/DX = 0.0 ! ! D35 D(17,2,5,8) -71.1063 -DE/DX = 0.0 ! ! D36 D(5,2,15,14) 61.3383 -DE/DX = 0.0 ! ! D37 D(5,2,15,20) -49.99 -DE/DX = 0.0 ! ! D38 D(8,3,4,1) 34.3577 -DE/DX = 0.0 ! ! D39 D(8,3,4,22) -155.3571 -DE/DX = 0.0 ! ! D40 D(11,3,4,1) -168.931 -DE/DX = 0.0 ! ! D41 D(11,3,4,22) 1.3541 -DE/DX = 0.0 ! ! D42 D(16,3,4,1) -93.5744 -DE/DX = 0.0 ! ! D43 D(16,3,4,22) 76.7107 -DE/DX = 0.0 ! ! D44 D(4,3,8,5) -32.8992 -DE/DX = 0.0 ! ! D45 D(4,3,8,9) -156.8654 -DE/DX = 0.0 ! ! D46 D(4,3,8,10) 87.7937 -DE/DX = 0.0 ! ! D47 D(11,3,8,5) 169.3537 -DE/DX = 0.0 ! ! D48 D(11,3,8,9) 45.3875 -DE/DX = 0.0 ! ! D49 D(11,3,8,10) -69.9534 -DE/DX = 0.0 ! ! D50 D(14,3,8,5) 65.9873 -DE/DX = 0.0 ! ! D51 D(14,3,8,9) -57.9789 -DE/DX = 0.0 ! ! D52 D(14,3,8,10) -173.3198 -DE/DX = 0.0 ! ! D53 D(16,3,8,5) 71.1756 -DE/DX = 0.0 ! ! D54 D(16,3,8,9) -52.7906 -DE/DX = 0.0 ! ! D55 D(16,3,8,10) -168.1314 -DE/DX = 0.0 ! ! D56 D(8,3,14,15) -61.4538 -DE/DX = 0.0 ! ! D57 D(8,3,14,18) 49.8789 -DE/DX = 0.0 ! ! D58 D(1,4,14,11) 153.5538 -DE/DX = 0.0 ! ! D59 D(1,4,14,15) -0.0518 -DE/DX = 0.0 ! ! D60 D(1,4,14,16) -126.9283 -DE/DX = 0.0 ! ! D61 D(1,4,14,18) 112.5606 -DE/DX = 0.0 ! ! D62 D(22,4,14,11) -82.1768 -DE/DX = 0.0 ! ! D63 D(22,4,14,15) 124.2176 -DE/DX = 0.0 ! ! D64 D(22,4,14,16) -2.6589 -DE/DX = 0.0 ! ! D65 D(22,4,14,18) -123.17 -DE/DX = 0.0 ! ! D66 D(2,5,6,20) -42.4106 -DE/DX = 0.0 ! ! D67 D(7,5,6,20) -158.4002 -DE/DX = 0.0 ! ! D68 D(8,5,6,20) 83.5333 -DE/DX = 0.0 ! ! D69 D(2,5,8,3) 0.0197 -DE/DX = 0.0 ! ! D70 D(2,5,8,9) 124.1011 -DE/DX = 0.0 ! ! D71 D(2,5,8,10) -119.6329 -DE/DX = 0.0 ! ! D72 D(6,5,8,3) -124.033 -DE/DX = 0.0 ! ! D73 D(6,5,8,9) 0.0484 -DE/DX = 0.0 ! ! D74 D(6,5,8,10) 116.3144 -DE/DX = 0.0 ! ! D75 D(7,5,8,3) 119.6718 -DE/DX = 0.0 ! ! D76 D(7,5,8,9) -116.2467 -DE/DX = 0.0 ! ! D77 D(7,5,8,10) 0.0192 -DE/DX = 0.0 ! ! D78 D(5,6,20,13) -105.0332 -DE/DX = 0.0 ! ! D79 D(5,6,20,15) 3.9684 -DE/DX = 0.0 ! ! D80 D(5,6,20,21) 138.8289 -DE/DX = 0.0 ! ! D81 D(3,8,9,18) 42.4844 -DE/DX = 0.0 ! ! D82 D(5,8,9,18) -83.4693 -DE/DX = 0.0 ! ! D83 D(10,8,9,18) 158.4763 -DE/DX = 0.0 ! ! D84 D(8,9,18,13) 104.9152 -DE/DX = 0.0 ! ! D85 D(8,9,18,14) -4.0931 -DE/DX = 0.0 ! ! D86 D(8,9,18,19) -138.9454 -DE/DX = 0.0 ! ! D87 D(20,13,18,9) -92.7646 -DE/DX = 0.0 ! ! D88 D(20,13,18,14) -0.9002 -DE/DX = 0.0 ! ! D89 D(20,13,18,19) 178.9928 -DE/DX = 0.0 ! ! D90 D(18,13,20,6) 92.7134 -DE/DX = 0.0 ! ! D91 D(18,13,20,15) 0.9219 -DE/DX = 0.0 ! ! D92 D(18,13,20,21) -178.9499 -DE/DX = 0.0 ! ! D93 D(3,14,15,1) -27.0101 -DE/DX = 0.0 ! ! D94 D(3,14,15,2) 0.0633 -DE/DX = 0.0 ! ! D95 D(3,14,15,12) 0.4509 -DE/DX = 0.0 ! ! D96 D(3,14,15,17) -102.548 -DE/DX = 0.0 ! ! D97 D(3,14,15,20) 106.2501 -DE/DX = 0.0 ! ! D98 D(4,14,15,1) 0.0274 -DE/DX = 0.0 ! ! D99 D(4,14,15,2) 27.1009 -DE/DX = 0.0 ! ! D100 D(4,14,15,12) 27.4885 -DE/DX = 0.0 ! ! D101 D(4,14,15,17) -75.5105 -DE/DX = 0.0 ! ! D102 D(4,14,15,20) 133.2877 -DE/DX = 0.0 ! ! D103 D(11,14,15,1) -27.3282 -DE/DX = 0.0 ! ! D104 D(11,14,15,2) -0.2548 -DE/DX = 0.0 ! ! D105 D(11,14,15,12) 0.1328 -DE/DX = 0.0 ! ! D106 D(11,14,15,17) -102.8662 -DE/DX = 0.0 ! ! D107 D(11,14,15,20) 105.932 -DE/DX = 0.0 ! ! D108 D(16,14,15,1) 75.6692 -DE/DX = 0.0 ! ! D109 D(16,14,15,2) 102.7426 -DE/DX = 0.0 ! ! D110 D(16,14,15,12) 103.1302 -DE/DX = 0.0 ! ! D111 D(16,14,15,17) 0.1313 -DE/DX = 0.0 ! ! D112 D(16,14,15,20) -151.0706 -DE/DX = 0.0 ! ! D113 D(18,14,15,1) -133.2254 -DE/DX = 0.0 ! ! D114 D(18,14,15,2) -106.152 -DE/DX = 0.0 ! ! D115 D(18,14,15,12) -105.7644 -DE/DX = 0.0 ! ! D116 D(18,14,15,17) 151.2367 -DE/DX = 0.0 ! ! D117 D(18,14,15,20) 0.0348 -DE/DX = 0.0 ! ! D118 D(3,14,18,9) -22.1969 -DE/DX = 0.0 ! ! D119 D(3,14,18,13) -111.1645 -DE/DX = 0.0 ! ! D120 D(3,14,18,19) 68.9711 -DE/DX = 0.0 ! ! D121 D(4,14,18,9) -15.6616 -DE/DX = 0.0 ! ! D122 D(4,14,18,13) -104.6292 -DE/DX = 0.0 ! ! D123 D(4,14,18,19) 75.5064 -DE/DX = 0.0 ! ! D124 D(11,14,18,9) -45.541 -DE/DX = 0.0 ! ! D125 D(11,14,18,13) -134.5086 -DE/DX = 0.0 ! ! D126 D(11,14,18,19) 45.627 -DE/DX = 0.0 ! ! D127 D(15,14,18,9) 89.4987 -DE/DX = 0.0 ! ! D128 D(15,14,18,13) 0.5311 -DE/DX = 0.0 ! ! D129 D(15,14,18,19) -179.3334 -DE/DX = 0.0 ! ! D130 D(16,14,18,9) -117.4591 -DE/DX = 0.0 ! ! D131 D(16,14,18,13) 153.5733 -DE/DX = 0.0 ! ! D132 D(16,14,18,19) -26.2912 -DE/DX = 0.0 ! ! D133 D(1,15,20,6) 15.8192 -DE/DX = 0.0 ! ! D134 D(1,15,20,13) 104.6312 -DE/DX = 0.0 ! ! D135 D(1,15,20,21) -75.5312 -DE/DX = 0.0 ! ! D136 D(2,15,20,6) 22.2799 -DE/DX = 0.0 ! ! D137 D(2,15,20,13) 111.0918 -DE/DX = 0.0 ! ! D138 D(2,15,20,21) -69.0705 -DE/DX = 0.0 ! ! D139 D(12,15,20,6) 45.5926 -DE/DX = 0.0 ! ! D140 D(12,15,20,13) 134.4046 -DE/DX = 0.0 ! ! D141 D(12,15,20,21) -45.7578 -DE/DX = 0.0 ! ! D142 D(14,15,20,6) -89.4019 -DE/DX = 0.0 ! ! D143 D(14,15,20,13) -0.5899 -DE/DX = 0.0 ! ! D144 D(14,15,20,21) 179.2477 -DE/DX = 0.0 ! ! D145 D(17,15,20,6) 117.4756 -DE/DX = 0.0 ! ! D146 D(17,15,20,13) -153.7124 -DE/DX = 0.0 ! ! D147 D(17,15,20,21) 26.1252 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.312402 -0.701061 -0.665186 2 6 0 1.377111 -1.356222 0.135128 3 6 0 1.379689 1.354719 0.131757 4 6 0 2.313529 0.695729 -0.667082 5 6 0 0.975392 -0.759713 1.439898 6 1 0 -0.035256 -1.143340 1.747704 7 1 0 1.703451 -1.129032 2.215612 8 6 0 0.977086 0.762344 1.438097 9 1 0 -0.032482 1.148905 1.745858 10 1 0 1.706239 1.131934 2.212706 11 1 0 1.221143 2.440430 0.026672 12 1 0 1.216809 -2.441990 0.033275 13 8 0 -2.070016 0.001092 0.278488 14 6 0 -0.286096 0.704593 -1.097906 15 6 0 -0.286885 -0.705508 -1.097226 16 1 0 0.070609 1.345930 -1.907383 17 1 0 0.070925 -1.348049 -1.905199 18 6 0 -1.417544 1.140261 -0.234831 19 8 0 -1.876637 2.219607 0.102655 20 6 0 -1.419268 -1.139237 -0.234477 21 8 0 -1.880489 -2.217770 0.102690 22 1 0 2.920570 1.250546 -1.396869 23 1 0 2.918701 -1.258837 -1.393327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394455 0.000000 3 C 2.394014 2.710945 0.000000 4 C 1.396792 2.393935 1.394443 0.000000 5 C 2.494476 1.489840 2.519030 2.889340 0.000000 6 H 3.395459 2.154182 3.294488 3.837989 1.123977 7 H 2.975395 2.118142 3.258265 3.465815 1.126144 8 C 2.889364 2.519141 1.489806 2.494454 1.522059 9 H 3.838487 3.295006 2.154508 3.395794 2.179964 10 H 3.465482 3.258155 2.118163 2.975274 2.170184 11 H 3.396834 3.801402 1.102247 2.172230 3.506924 12 H 2.172326 1.102253 3.801477 3.396848 2.206111 13 O 4.537523 3.707498 3.708678 4.537851 3.346969 14 C 2.985850 2.921231 2.170156 2.635098 3.189983 15 C 2.634952 2.170486 2.921028 2.985071 2.834303 16 H 3.280071 3.630486 2.423192 2.644201 4.056680 17 H 2.642053 2.422628 3.628637 3.277078 3.514807 18 C 4.181885 3.765553 2.829291 3.782242 3.484359 19 O 5.164100 4.834717 3.369353 4.524621 4.335740 20 C 3.781913 2.829033 3.766710 4.181869 2.946517 21 O 4.524420 3.369760 4.836557 5.164380 3.474206 22 H 2.171175 3.394778 2.172985 1.099504 3.983981 23 H 1.099501 2.173052 3.394866 2.171174 3.471705 6 7 8 9 10 6 H 0.000000 7 H 1.800624 0.000000 8 C 2.179983 2.170124 0.000000 9 H 2.292247 2.902263 1.123998 0.000000 10 H 2.902741 2.260970 1.126179 1.800385 0.000000 11 H 4.169400 4.214872 2.206277 2.489019 2.593497 12 H 2.488660 2.592928 3.506957 4.169915 4.214546 13 O 2.758363 4.389611 3.347988 2.760832 4.390911 14 C 3.402245 4.277836 2.833775 2.889417 3.887438 15 C 2.889401 3.887893 3.190623 3.403923 4.278362 16 H 4.423498 5.078455 3.514899 3.660003 4.438042 17 H 3.660175 4.437814 4.056170 4.424443 5.077569 18 C 3.325055 4.571101 2.945464 2.416940 3.968441 19 O 4.172084 5.338071 3.471420 2.692105 4.297947 20 C 2.417550 3.969183 3.486550 3.328738 4.573371 21 O 2.695432 4.300514 4.339370 4.177276 5.342032 22 H 4.935173 4.493750 3.471672 4.313650 3.810210 23 H 4.313383 3.810265 3.983969 4.935705 4.493253 11 12 13 14 15 11 H 0.000000 12 H 4.882426 0.000000 13 O 4.104328 4.102681 0.000000 14 C 2.559214 3.665962 2.360454 0.000000 15 C 3.665272 2.560175 2.360386 1.410101 0.000000 16 H 2.502444 4.407751 3.341990 1.092614 2.234403 17 H 4.405417 2.503485 3.342498 2.234396 1.092570 18 C 2.953217 4.454684 1.409582 1.488247 2.330016 19 O 3.106570 5.595061 2.233858 2.503285 3.538831 20 C 4.455781 2.952584 1.409595 2.330085 1.488202 21 O 5.596850 3.106179 2.233870 3.538888 2.503260 22 H 2.516018 4.310792 5.410536 3.266520 3.768780 23 H 4.310763 2.516243 5.410146 3.770021 3.266440 16 17 18 19 20 16 H 0.000000 17 H 2.693980 0.000000 18 C 2.248183 3.346244 0.000000 19 O 2.931780 4.533503 1.220514 0.000000 20 C 3.345804 2.248464 2.279499 3.406565 0.000000 21 O 4.532895 2.931902 3.406554 4.437379 1.220508 22 H 2.896895 3.889932 4.492407 5.118677 5.088852 23 H 3.893674 2.894788 5.089283 6.110058 4.491682 21 22 23 21 O 0.000000 22 H 6.109670 0.000000 23 H 5.117602 2.509387 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306145 -0.700776 -0.662927 2 6 0 1.369650 -1.356004 0.135922 3 6 0 1.371913 1.354938 0.132408 4 6 0 2.307111 0.696015 -0.664897 5 6 0 0.965769 -0.759472 1.440013 6 1 0 -0.045326 -1.143201 1.746219 7 1 0 1.692627 -1.128663 2.216914 8 6 0 0.967286 0.762586 1.438133 9 1 0 -0.042819 1.149044 1.744254 10 1 0 1.695153 1.132303 2.213890 11 1 0 1.213408 2.440624 0.027010 12 1 0 1.209640 -2.441796 0.033870 13 8 0 -2.077862 0.000911 0.273680 14 6 0 -0.291821 0.704548 -1.099890 15 6 0 -0.292445 -0.705552 -1.099134 16 1 0 0.066106 1.345884 -1.908828 17 1 0 0.066736 -1.348095 -1.906498 18 6 0 -1.424702 1.140129 -0.238653 19 8 0 -1.884464 2.219440 0.098038 20 6 0 -1.426158 -1.139369 -0.238179 21 8 0 -1.887793 -2.217938 0.098307 22 1 0 2.915256 1.250864 -1.393740 23 1 0 2.913677 -1.258520 -1.390065 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201119 0.8806489 0.6753164 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45666 -1.44459 -1.36913 -1.23239 Alpha occ. eigenvalues -- -1.19012 -1.18105 -0.97162 -0.89234 -0.86947 Alpha occ. eigenvalues -- -0.83229 -0.81029 -0.67968 -0.66423 -0.65437 Alpha occ. eigenvalues -- -0.64683 -0.63204 -0.59051 -0.58333 -0.57025 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54277 -0.52982 -0.52326 Alpha occ. eigenvalues -- -0.48019 -0.46965 -0.45537 -0.45530 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36670 -0.34274 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03384 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09313 0.10607 0.11563 0.11891 Alpha virt. eigenvalues -- 0.12346 0.12753 0.13247 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14672 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17566 0.18170 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148958 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080802 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080660 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.149006 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151457 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892539 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897082 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.151485 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.892495 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897113 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861888 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861878 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.264470 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.205170 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205253 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829395 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.829363 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677340 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.263266 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677296 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263240 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.859925 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859919 Mulliken atomic charges: 1 1 C -0.148958 2 C -0.080802 3 C -0.080660 4 C -0.149006 5 C -0.151457 6 H 0.107461 7 H 0.102918 8 C -0.151485 9 H 0.107505 10 H 0.102887 11 H 0.138112 12 H 0.138122 13 O -0.264470 14 C -0.205170 15 C -0.205253 16 H 0.170605 17 H 0.170637 18 C 0.322660 19 O -0.263266 20 C 0.322704 21 O -0.263240 22 H 0.140075 23 H 0.140081 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008877 2 C 0.057320 3 C 0.057452 4 C -0.008930 5 C 0.058922 8 C 0.058907 13 O -0.264470 14 C -0.034565 15 C -0.034616 18 C 0.322660 19 O -0.263266 20 C 0.322704 21 O -0.263240 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2719 Y= -0.0026 Z= -1.7793 Tot= 5.5641 N-N= 4.705464216978D+02 E-N=-8.432445602295D+02 KE=-4.715017277603D+01 1|1|UNPC-CHWS-261|FTS|RAM1|ZDO|C10H10O3|MAW210|04-Dec-2012|0||# opt=(t s,modredundant,noeigen) freq am1||cyclohexa13diene_ts_maw_step2||0,1|C ,2.3124015422,-0.7010613626,-0.6651856711|C,1.3771113718,-1.356222145, 0.1351282875|C,1.3796886557,1.3547192088,0.1317573173|C,2.3135293825,0 .695729267,-0.667081811|C,0.975391828,-0.7597131464,1.4398975055|H,-0. 0352560914,-1.1433397164,1.7477039166|H,1.7034511387,-1.1290318056,2.2 156123773|C,0.977085843,0.7623443098,1.4380974229|H,-0.032481686,1.148 9050973,1.7458582387|H,1.7062391329,1.1319342958,2.2127058638|H,1.2211 426813,2.4404303277,0.026671847|H,1.2168089994,-2.4419896306,0.0332746 116|O,-2.0700156099,0.0010921309,0.2784877689|C,-0.2860963561,0.704592 831,-1.0979060794|C,-0.2868854513,-0.7055077008,-1.09722567|H,0.070608 8194,1.345930277,-1.9073831842|H,0.0709249132,-1.3480490823,-1.9051989 801|C,-1.4175435374,1.1402605215,-0.2348309992|O,-1.8766371699,2.21960 74697,0.1026552368|C,-1.4192678081,-1.1392374614,-0.2344769616|O,-1.88 04894102,-2.2177699151,0.102690449|H,2.9205700029,1.2505460396,-1.3968 688337|H,2.9187007291,-1.25883727,-1.3933267826||Version=EM64W-G09RevC .01|State=1-A|HF=-0.0504195|RMSD=4.936e-009|RMSF=3.197e-005|Dipole=2.0 729957,-0.0012395,-0.7033547|PG=C01 [X(C10H10O3)]||@ WERE I TO AWAIT PERFECTION, MY BOOK WOULD NEVER BE FINISHED. -- HISTORY OF CHINESE WRITING TAI T'UNG, 13TH CENTURY Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 04 14:56:29 2012. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\maw210\Desktop\1.PhysComp\Day 6\cyclohexa13diene_opt_maw_step2.chk ----------------------------- cyclohexa13diene_ts_maw_step2 ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.3124015422,-0.7010613626,-0.6651856711 C,0,1.3771113718,-1.356222145,0.1351282875 C,0,1.3796886557,1.3547192088,0.1317573173 C,0,2.3135293825,0.695729267,-0.667081811 C,0,0.975391828,-0.7597131464,1.4398975055 H,0,-0.0352560914,-1.1433397164,1.7477039166 H,0,1.7034511387,-1.1290318056,2.2156123773 C,0,0.977085843,0.7623443098,1.4380974229 H,0,-0.032481686,1.1489050973,1.7458582387 H,0,1.7062391329,1.1319342958,2.2127058638 H,0,1.2211426813,2.4404303277,0.026671847 H,0,1.2168089994,-2.4419896306,0.0332746116 O,0,-2.0700156099,0.0010921309,0.2784877689 C,0,-0.2860963561,0.704592831,-1.0979060794 C,0,-0.2868854513,-0.7055077008,-1.09722567 H,0,0.0706088194,1.345930277,-1.9073831842 H,0,0.0709249132,-1.3480490823,-1.9051989801 C,0,-1.4175435374,1.1402605215,-0.2348309992 O,0,-1.8766371699,2.2196074697,0.1026552368 C,0,-1.4192678081,-1.1392374614,-0.2344769616 O,0,-1.8804894102,-2.2177699151,0.102690449 H,0,2.9205700029,1.2505460396,-1.3968688337 H,0,2.9187007291,-1.25883727,-1.3933267826 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3945 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3968 calculate D2E/DX2 analytically ! ! R3 R(1,15) 2.635 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.0995 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.4898 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.1023 calculate D2E/DX2 analytically ! ! R7 R(2,15) 2.1705 calculate D2E/DX2 analytically ! ! R8 R(2,17) 2.4226 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.3944 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4898 calculate D2E/DX2 analytically ! ! R11 R(3,11) 1.1022 calculate D2E/DX2 analytically ! ! R12 R(3,14) 2.1702 calculate D2E/DX2 analytically ! ! R13 R(3,16) 2.4232 calculate D2E/DX2 analytically ! ! R14 R(4,14) 2.6351 calculate D2E/DX2 analytically ! ! R15 R(4,22) 1.0995 calculate D2E/DX2 analytically ! ! R16 R(5,6) 1.124 calculate D2E/DX2 analytically ! ! R17 R(5,7) 1.1261 calculate D2E/DX2 analytically ! ! R18 R(5,8) 1.5221 calculate D2E/DX2 analytically ! ! R19 R(6,20) 2.4175 calculate D2E/DX2 analytically ! ! R20 R(8,9) 1.124 calculate D2E/DX2 analytically ! ! R21 R(8,10) 1.1262 calculate D2E/DX2 analytically ! ! R22 R(9,18) 2.4169 calculate D2E/DX2 analytically ! ! R23 R(11,14) 2.5592 calculate D2E/DX2 analytically ! ! R24 R(12,15) 2.5602 calculate D2E/DX2 analytically ! ! R25 R(13,18) 1.4096 calculate D2E/DX2 analytically ! ! R26 R(13,20) 1.4096 calculate D2E/DX2 analytically ! ! R27 R(14,15) 1.4101 calculate D2E/DX2 analytically ! ! R28 R(14,16) 1.0926 calculate D2E/DX2 analytically ! ! R29 R(14,18) 1.4882 calculate D2E/DX2 analytically ! ! R30 R(15,17) 1.0926 calculate D2E/DX2 analytically ! ! R31 R(15,20) 1.4882 calculate D2E/DX2 analytically ! ! R32 R(18,19) 1.2205 calculate D2E/DX2 analytically ! ! R33 R(20,21) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.1092 calculate D2E/DX2 analytically ! ! A2 A(2,1,23) 120.7699 calculate D2E/DX2 analytically ! ! A3 A(4,1,15) 90.1296 calculate D2E/DX2 analytically ! ! A4 A(4,1,23) 120.3947 calculate D2E/DX2 analytically ! ! A5 A(15,1,23) 115.7551 calculate D2E/DX2 analytically ! ! A6 A(1,2,5) 119.6942 calculate D2E/DX2 analytically ! ! A7 A(1,2,12) 120.4852 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 82.9165 calculate D2E/DX2 analytically ! ! A9 A(5,2,12) 115.8558 calculate D2E/DX2 analytically ! ! A10 A(5,2,15) 99.8165 calculate D2E/DX2 analytically ! ! A11 A(5,2,17) 126.2171 calculate D2E/DX2 analytically ! ! A12 A(12,2,17) 81.2043 calculate D2E/DX2 analytically ! ! A13 A(4,3,8) 119.6957 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 120.4778 calculate D2E/DX2 analytically ! ! A15 A(4,3,16) 82.992 calculate D2E/DX2 analytically ! ! A16 A(8,3,11) 115.8731 calculate D2E/DX2 analytically ! ! A17 A(8,3,14) 99.8051 calculate D2E/DX2 analytically ! ! A18 A(8,3,16) 126.1888 calculate D2E/DX2 analytically ! ! A19 A(11,3,16) 81.1203 calculate D2E/DX2 analytically ! ! A20 A(1,4,3) 118.1164 calculate D2E/DX2 analytically ! ! A21 A(1,4,14) 90.1598 calculate D2E/DX2 analytically ! ! A22 A(1,4,22) 120.3946 calculate D2E/DX2 analytically ! ! A23 A(3,4,22) 120.7644 calculate D2E/DX2 analytically ! ! A24 A(14,4,22) 115.7507 calculate D2E/DX2 analytically ! ! A25 A(2,5,6) 110.2204 calculate D2E/DX2 analytically ! ! A26 A(2,5,7) 107.3151 calculate D2E/DX2 analytically ! ! A27 A(2,5,8) 113.5187 calculate D2E/DX2 analytically ! ! A28 A(6,5,7) 106.3049 calculate D2E/DX2 analytically ! ! A29 A(6,5,8) 110.0376 calculate D2E/DX2 analytically ! ! A30 A(7,5,8) 109.1501 calculate D2E/DX2 analytically ! ! A31 A(5,6,20) 106.8368 calculate D2E/DX2 analytically ! ! A32 A(3,8,5) 113.5129 calculate D2E/DX2 analytically ! ! A33 A(3,8,9) 110.2471 calculate D2E/DX2 analytically ! ! A34 A(3,8,10) 107.317 calculate D2E/DX2 analytically ! ! A35 A(5,8,9) 110.0349 calculate D2E/DX2 analytically ! ! A36 A(5,8,10) 109.1527 calculate D2E/DX2 analytically ! ! A37 A(9,8,10) 106.2808 calculate D2E/DX2 analytically ! ! A38 A(8,9,18) 106.8044 calculate D2E/DX2 analytically ! ! A39 A(18,13,20) 107.9127 calculate D2E/DX2 analytically ! ! A40 A(3,14,15) 107.4415 calculate D2E/DX2 analytically ! ! A41 A(3,14,18) 99.6288 calculate D2E/DX2 analytically ! ! A42 A(4,14,11) 49.4147 calculate D2E/DX2 analytically ! ! A43 A(4,14,15) 89.8344 calculate D2E/DX2 analytically ! ! A44 A(4,14,16) 78.5231 calculate D2E/DX2 analytically ! ! A45 A(4,14,18) 131.01 calculate D2E/DX2 analytically ! ! A46 A(11,14,15) 132.7177 calculate D2E/DX2 analytically ! ! A47 A(11,14,16) 74.6421 calculate D2E/DX2 analytically ! ! A48 A(11,14,18) 89.6768 calculate D2E/DX2 analytically ! ! A49 A(15,14,16) 125.9809 calculate D2E/DX2 analytically ! ! A50 A(15,14,18) 106.9797 calculate D2E/DX2 analytically ! ! A51 A(16,14,18) 120.3988 calculate D2E/DX2 analytically ! ! A52 A(1,15,12) 49.4095 calculate D2E/DX2 analytically ! ! A53 A(1,15,14) 89.8762 calculate D2E/DX2 analytically ! ! A54 A(1,15,17) 78.4154 calculate D2E/DX2 analytically ! ! A55 A(1,15,20) 130.9989 calculate D2E/DX2 analytically ! ! A56 A(2,15,14) 107.4363 calculate D2E/DX2 analytically ! ! A57 A(2,15,20) 99.6027 calculate D2E/DX2 analytically ! ! A58 A(12,15,14) 132.6993 calculate D2E/DX2 analytically ! ! A59 A(12,15,17) 74.6514 calculate D2E/DX2 analytically ! ! A60 A(12,15,20) 89.6129 calculate D2E/DX2 analytically ! ! A61 A(14,15,17) 125.9841 calculate D2E/DX2 analytically ! ! A62 A(14,15,20) 106.9868 calculate D2E/DX2 analytically ! ! A63 A(17,15,20) 120.4316 calculate D2E/DX2 analytically ! ! A64 A(9,18,13) 88.2648 calculate D2E/DX2 analytically ! ! A65 A(9,18,14) 92.3282 calculate D2E/DX2 analytically ! ! A66 A(9,18,19) 89.1859 calculate D2E/DX2 analytically ! ! A67 A(13,18,14) 109.0576 calculate D2E/DX2 analytically ! ! A68 A(13,18,19) 116.0962 calculate D2E/DX2 analytically ! ! A69 A(14,18,19) 134.8461 calculate D2E/DX2 analytically ! ! A70 A(6,20,13) 88.1255 calculate D2E/DX2 analytically ! ! A71 A(6,20,15) 92.3046 calculate D2E/DX2 analytically ! ! A72 A(6,20,21) 89.3317 calculate D2E/DX2 analytically ! ! A73 A(13,20,15) 109.0548 calculate D2E/DX2 analytically ! ! A74 A(13,20,21) 116.0966 calculate D2E/DX2 analytically ! ! A75 A(15,20,21) 134.8485 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -34.3798 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 168.9447 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 93.5382 calculate D2E/DX2 analytically ! ! D4 D(23,1,2,5) 155.3458 calculate D2E/DX2 analytically ! ! D5 D(23,1,2,12) -1.3297 calculate D2E/DX2 analytically ! ! D6 D(23,1,2,17) -76.7362 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0227 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,14) -49.9472 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,22) -170.2998 calculate D2E/DX2 analytically ! ! D10 D(15,1,4,3) 49.9976 calculate D2E/DX2 analytically ! ! D11 D(15,1,4,14) 0.0277 calculate D2E/DX2 analytically ! ! D12 D(15,1,4,22) -120.3249 calculate D2E/DX2 analytically ! ! D13 D(23,1,4,3) 170.335 calculate D2E/DX2 analytically ! ! D14 D(23,1,4,14) 120.3651 calculate D2E/DX2 analytically ! ! D15 D(23,1,4,22) 0.0125 calculate D2E/DX2 analytically ! ! D16 D(4,1,15,12) -153.5456 calculate D2E/DX2 analytically ! ! D17 D(4,1,15,14) -0.0518 calculate D2E/DX2 analytically ! ! D18 D(4,1,15,17) 126.8341 calculate D2E/DX2 analytically ! ! D19 D(4,1,15,20) -112.7092 calculate D2E/DX2 analytically ! ! D20 D(23,1,15,12) 82.2011 calculate D2E/DX2 analytically ! ! D21 D(23,1,15,14) -124.3051 calculate D2E/DX2 analytically ! ! D22 D(23,1,15,17) 2.5808 calculate D2E/DX2 analytically ! ! D23 D(23,1,15,20) 123.0375 calculate D2E/DX2 analytically ! ! D24 D(1,2,5,6) 156.8322 calculate D2E/DX2 analytically ! ! D25 D(1,2,5,7) -87.8131 calculate D2E/DX2 analytically ! ! D26 D(1,2,5,8) 32.8788 calculate D2E/DX2 analytically ! ! D27 D(12,2,5,6) -45.4495 calculate D2E/DX2 analytically ! ! D28 D(12,2,5,7) 69.9052 calculate D2E/DX2 analytically ! ! D29 D(12,2,5,8) -169.4028 calculate D2E/DX2 analytically ! ! D30 D(15,2,5,6) 57.9649 calculate D2E/DX2 analytically ! ! D31 D(15,2,5,7) 173.3195 calculate D2E/DX2 analytically ! ! D32 D(15,2,5,8) -65.9885 calculate D2E/DX2 analytically ! ! D33 D(17,2,5,6) 52.8471 calculate D2E/DX2 analytically ! ! D34 D(17,2,5,7) 168.2017 calculate D2E/DX2 analytically ! ! D35 D(17,2,5,8) -71.1063 calculate D2E/DX2 analytically ! ! D36 D(5,2,15,14) 61.3383 calculate D2E/DX2 analytically ! ! D37 D(5,2,15,20) -49.99 calculate D2E/DX2 analytically ! ! D38 D(8,3,4,1) 34.3577 calculate D2E/DX2 analytically ! ! D39 D(8,3,4,22) -155.3571 calculate D2E/DX2 analytically ! ! D40 D(11,3,4,1) -168.931 calculate D2E/DX2 analytically ! ! D41 D(11,3,4,22) 1.3541 calculate D2E/DX2 analytically ! ! D42 D(16,3,4,1) -93.5744 calculate D2E/DX2 analytically ! ! D43 D(16,3,4,22) 76.7107 calculate D2E/DX2 analytically ! ! D44 D(4,3,8,5) -32.8992 calculate D2E/DX2 analytically ! ! D45 D(4,3,8,9) -156.8654 calculate D2E/DX2 analytically ! ! D46 D(4,3,8,10) 87.7937 calculate D2E/DX2 analytically ! ! D47 D(11,3,8,5) 169.3537 calculate D2E/DX2 analytically ! ! D48 D(11,3,8,9) 45.3875 calculate D2E/DX2 analytically ! ! D49 D(11,3,8,10) -69.9534 calculate D2E/DX2 analytically ! ! D50 D(14,3,8,5) 65.9873 calculate D2E/DX2 analytically ! ! D51 D(14,3,8,9) -57.9789 calculate D2E/DX2 analytically ! ! D52 D(14,3,8,10) -173.3198 calculate D2E/DX2 analytically ! ! D53 D(16,3,8,5) 71.1756 calculate D2E/DX2 analytically ! ! D54 D(16,3,8,9) -52.7906 calculate D2E/DX2 analytically ! ! D55 D(16,3,8,10) -168.1314 calculate D2E/DX2 analytically ! ! D56 D(8,3,14,15) -61.4538 calculate D2E/DX2 analytically ! ! D57 D(8,3,14,18) 49.8789 calculate D2E/DX2 analytically ! ! D58 D(1,4,14,11) 153.5538 calculate D2E/DX2 analytically ! ! D59 D(1,4,14,15) -0.0518 calculate D2E/DX2 analytically ! ! D60 D(1,4,14,16) -126.9283 calculate D2E/DX2 analytically ! ! D61 D(1,4,14,18) 112.5606 calculate D2E/DX2 analytically ! ! D62 D(22,4,14,11) -82.1768 calculate D2E/DX2 analytically ! ! D63 D(22,4,14,15) 124.2176 calculate D2E/DX2 analytically ! ! D64 D(22,4,14,16) -2.6589 calculate D2E/DX2 analytically ! ! D65 D(22,4,14,18) -123.17 calculate D2E/DX2 analytically ! ! D66 D(2,5,6,20) -42.4106 calculate D2E/DX2 analytically ! ! D67 D(7,5,6,20) -158.4002 calculate D2E/DX2 analytically ! ! D68 D(8,5,6,20) 83.5333 calculate D2E/DX2 analytically ! ! D69 D(2,5,8,3) 0.0197 calculate D2E/DX2 analytically ! ! D70 D(2,5,8,9) 124.1011 calculate D2E/DX2 analytically ! ! D71 D(2,5,8,10) -119.6329 calculate D2E/DX2 analytically ! ! D72 D(6,5,8,3) -124.033 calculate D2E/DX2 analytically ! ! D73 D(6,5,8,9) 0.0484 calculate D2E/DX2 analytically ! ! D74 D(6,5,8,10) 116.3144 calculate D2E/DX2 analytically ! ! D75 D(7,5,8,3) 119.6718 calculate D2E/DX2 analytically ! ! D76 D(7,5,8,9) -116.2467 calculate D2E/DX2 analytically ! ! D77 D(7,5,8,10) 0.0192 calculate D2E/DX2 analytically ! ! D78 D(5,6,20,13) -105.0332 calculate D2E/DX2 analytically ! ! D79 D(5,6,20,15) 3.9684 calculate D2E/DX2 analytically ! ! D80 D(5,6,20,21) 138.8289 calculate D2E/DX2 analytically ! ! D81 D(3,8,9,18) 42.4844 calculate D2E/DX2 analytically ! ! D82 D(5,8,9,18) -83.4693 calculate D2E/DX2 analytically ! ! D83 D(10,8,9,18) 158.4763 calculate D2E/DX2 analytically ! ! D84 D(8,9,18,13) 104.9152 calculate D2E/DX2 analytically ! ! D85 D(8,9,18,14) -4.0931 calculate D2E/DX2 analytically ! ! D86 D(8,9,18,19) -138.9454 calculate D2E/DX2 analytically ! ! D87 D(20,13,18,9) -92.7646 calculate D2E/DX2 analytically ! ! D88 D(20,13,18,14) -0.9002 calculate D2E/DX2 analytically ! ! D89 D(20,13,18,19) 178.9928 calculate D2E/DX2 analytically ! ! D90 D(18,13,20,6) 92.7134 calculate D2E/DX2 analytically ! ! D91 D(18,13,20,15) 0.9219 calculate D2E/DX2 analytically ! ! D92 D(18,13,20,21) -178.9499 calculate D2E/DX2 analytically ! ! D93 D(3,14,15,1) -27.0101 calculate D2E/DX2 analytically ! ! D94 D(3,14,15,2) 0.0633 calculate D2E/DX2 analytically ! ! D95 D(3,14,15,12) 0.4509 calculate D2E/DX2 analytically ! ! D96 D(3,14,15,17) -102.548 calculate D2E/DX2 analytically ! ! D97 D(3,14,15,20) 106.2501 calculate D2E/DX2 analytically ! ! D98 D(4,14,15,1) 0.0274 calculate D2E/DX2 analytically ! ! D99 D(4,14,15,2) 27.1009 calculate D2E/DX2 analytically ! ! D100 D(4,14,15,12) 27.4885 calculate D2E/DX2 analytically ! ! D101 D(4,14,15,17) -75.5105 calculate D2E/DX2 analytically ! ! D102 D(4,14,15,20) 133.2877 calculate D2E/DX2 analytically ! ! D103 D(11,14,15,1) -27.3282 calculate D2E/DX2 analytically ! ! D104 D(11,14,15,2) -0.2548 calculate D2E/DX2 analytically ! ! D105 D(11,14,15,12) 0.1328 calculate D2E/DX2 analytically ! ! D106 D(11,14,15,17) -102.8662 calculate D2E/DX2 analytically ! ! D107 D(11,14,15,20) 105.932 calculate D2E/DX2 analytically ! ! D108 D(16,14,15,1) 75.6692 calculate D2E/DX2 analytically ! ! D109 D(16,14,15,2) 102.7426 calculate D2E/DX2 analytically ! ! D110 D(16,14,15,12) 103.1302 calculate D2E/DX2 analytically ! ! D111 D(16,14,15,17) 0.1313 calculate D2E/DX2 analytically ! ! D112 D(16,14,15,20) -151.0706 calculate D2E/DX2 analytically ! ! D113 D(18,14,15,1) -133.2254 calculate D2E/DX2 analytically ! ! D114 D(18,14,15,2) -106.152 calculate D2E/DX2 analytically ! ! D115 D(18,14,15,12) -105.7644 calculate D2E/DX2 analytically ! ! D116 D(18,14,15,17) 151.2367 calculate D2E/DX2 analytically ! ! D117 D(18,14,15,20) 0.0348 calculate D2E/DX2 analytically ! ! D118 D(3,14,18,9) -22.1969 calculate D2E/DX2 analytically ! ! D119 D(3,14,18,13) -111.1645 calculate D2E/DX2 analytically ! ! D120 D(3,14,18,19) 68.9711 calculate D2E/DX2 analytically ! ! D121 D(4,14,18,9) -15.6616 calculate D2E/DX2 analytically ! ! D122 D(4,14,18,13) -104.6292 calculate D2E/DX2 analytically ! ! D123 D(4,14,18,19) 75.5064 calculate D2E/DX2 analytically ! ! D124 D(11,14,18,9) -45.541 calculate D2E/DX2 analytically ! ! D125 D(11,14,18,13) -134.5086 calculate D2E/DX2 analytically ! ! D126 D(11,14,18,19) 45.627 calculate D2E/DX2 analytically ! ! D127 D(15,14,18,9) 89.4987 calculate D2E/DX2 analytically ! ! D128 D(15,14,18,13) 0.5311 calculate D2E/DX2 analytically ! ! D129 D(15,14,18,19) -179.3334 calculate D2E/DX2 analytically ! ! D130 D(16,14,18,9) -117.4591 calculate D2E/DX2 analytically ! ! D131 D(16,14,18,13) 153.5733 calculate D2E/DX2 analytically ! ! D132 D(16,14,18,19) -26.2912 calculate D2E/DX2 analytically ! ! D133 D(1,15,20,6) 15.8192 calculate D2E/DX2 analytically ! ! D134 D(1,15,20,13) 104.6312 calculate D2E/DX2 analytically ! ! D135 D(1,15,20,21) -75.5312 calculate D2E/DX2 analytically ! ! D136 D(2,15,20,6) 22.2799 calculate D2E/DX2 analytically ! ! D137 D(2,15,20,13) 111.0918 calculate D2E/DX2 analytically ! ! D138 D(2,15,20,21) -69.0705 calculate D2E/DX2 analytically ! ! D139 D(12,15,20,6) 45.5926 calculate D2E/DX2 analytically ! ! D140 D(12,15,20,13) 134.4046 calculate D2E/DX2 analytically ! ! D141 D(12,15,20,21) -45.7578 calculate D2E/DX2 analytically ! ! D142 D(14,15,20,6) -89.4019 calculate D2E/DX2 analytically ! ! D143 D(14,15,20,13) -0.5899 calculate D2E/DX2 analytically ! ! D144 D(14,15,20,21) 179.2477 calculate D2E/DX2 analytically ! ! D145 D(17,15,20,6) 117.4756 calculate D2E/DX2 analytically ! ! D146 D(17,15,20,13) -153.7124 calculate D2E/DX2 analytically ! ! D147 D(17,15,20,21) 26.1252 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 2.312402 -0.701061 -0.665186 2 6 0 1.377111 -1.356222 0.135128 3 6 0 1.379689 1.354719 0.131757 4 6 0 2.313529 0.695729 -0.667082 5 6 0 0.975392 -0.759713 1.439898 6 1 0 -0.035256 -1.143340 1.747704 7 1 0 1.703451 -1.129032 2.215612 8 6 0 0.977086 0.762344 1.438097 9 1 0 -0.032482 1.148905 1.745858 10 1 0 1.706239 1.131934 2.212706 11 1 0 1.221143 2.440430 0.026672 12 1 0 1.216809 -2.441990 0.033275 13 8 0 -2.070016 0.001092 0.278488 14 6 0 -0.286096 0.704593 -1.097906 15 6 0 -0.286885 -0.705508 -1.097226 16 1 0 0.070609 1.345930 -1.907383 17 1 0 0.070925 -1.348049 -1.905199 18 6 0 -1.417544 1.140261 -0.234831 19 8 0 -1.876637 2.219607 0.102655 20 6 0 -1.419268 -1.139237 -0.234477 21 8 0 -1.880489 -2.217770 0.102690 22 1 0 2.920570 1.250546 -1.396869 23 1 0 2.918701 -1.258837 -1.393327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394455 0.000000 3 C 2.394014 2.710945 0.000000 4 C 1.396792 2.393935 1.394443 0.000000 5 C 2.494476 1.489840 2.519030 2.889340 0.000000 6 H 3.395459 2.154182 3.294488 3.837989 1.123977 7 H 2.975395 2.118142 3.258265 3.465815 1.126144 8 C 2.889364 2.519141 1.489806 2.494454 1.522059 9 H 3.838487 3.295006 2.154508 3.395794 2.179964 10 H 3.465482 3.258155 2.118163 2.975274 2.170184 11 H 3.396834 3.801402 1.102247 2.172230 3.506924 12 H 2.172326 1.102253 3.801477 3.396848 2.206111 13 O 4.537523 3.707498 3.708678 4.537851 3.346969 14 C 2.985850 2.921231 2.170156 2.635098 3.189983 15 C 2.634952 2.170486 2.921028 2.985071 2.834303 16 H 3.280071 3.630486 2.423192 2.644201 4.056680 17 H 2.642053 2.422628 3.628637 3.277078 3.514807 18 C 4.181885 3.765553 2.829291 3.782242 3.484359 19 O 5.164100 4.834717 3.369353 4.524621 4.335740 20 C 3.781913 2.829033 3.766710 4.181869 2.946517 21 O 4.524420 3.369760 4.836557 5.164380 3.474206 22 H 2.171175 3.394778 2.172985 1.099504 3.983981 23 H 1.099501 2.173052 3.394866 2.171174 3.471705 6 7 8 9 10 6 H 0.000000 7 H 1.800624 0.000000 8 C 2.179983 2.170124 0.000000 9 H 2.292247 2.902263 1.123998 0.000000 10 H 2.902741 2.260970 1.126179 1.800385 0.000000 11 H 4.169400 4.214872 2.206277 2.489019 2.593497 12 H 2.488660 2.592928 3.506957 4.169915 4.214546 13 O 2.758363 4.389611 3.347988 2.760832 4.390911 14 C 3.402245 4.277836 2.833775 2.889417 3.887438 15 C 2.889401 3.887893 3.190623 3.403923 4.278362 16 H 4.423498 5.078455 3.514899 3.660003 4.438042 17 H 3.660175 4.437814 4.056170 4.424443 5.077569 18 C 3.325055 4.571101 2.945464 2.416940 3.968441 19 O 4.172084 5.338071 3.471420 2.692105 4.297947 20 C 2.417550 3.969183 3.486550 3.328738 4.573371 21 O 2.695432 4.300514 4.339370 4.177276 5.342032 22 H 4.935173 4.493750 3.471672 4.313650 3.810210 23 H 4.313383 3.810265 3.983969 4.935705 4.493253 11 12 13 14 15 11 H 0.000000 12 H 4.882426 0.000000 13 O 4.104328 4.102681 0.000000 14 C 2.559214 3.665962 2.360454 0.000000 15 C 3.665272 2.560175 2.360386 1.410101 0.000000 16 H 2.502444 4.407751 3.341990 1.092614 2.234403 17 H 4.405417 2.503485 3.342498 2.234396 1.092570 18 C 2.953217 4.454684 1.409582 1.488247 2.330016 19 O 3.106570 5.595061 2.233858 2.503285 3.538831 20 C 4.455781 2.952584 1.409595 2.330085 1.488202 21 O 5.596850 3.106179 2.233870 3.538888 2.503260 22 H 2.516018 4.310792 5.410536 3.266520 3.768780 23 H 4.310763 2.516243 5.410146 3.770021 3.266440 16 17 18 19 20 16 H 0.000000 17 H 2.693980 0.000000 18 C 2.248183 3.346244 0.000000 19 O 2.931780 4.533503 1.220514 0.000000 20 C 3.345804 2.248464 2.279499 3.406565 0.000000 21 O 4.532895 2.931902 3.406554 4.437379 1.220508 22 H 2.896895 3.889932 4.492407 5.118677 5.088852 23 H 3.893674 2.894788 5.089283 6.110058 4.491682 21 22 23 21 O 0.000000 22 H 6.109670 0.000000 23 H 5.117602 2.509387 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306145 -0.700776 -0.662927 2 6 0 1.369650 -1.356004 0.135922 3 6 0 1.371913 1.354938 0.132408 4 6 0 2.307111 0.696015 -0.664897 5 6 0 0.965769 -0.759472 1.440013 6 1 0 -0.045326 -1.143201 1.746219 7 1 0 1.692627 -1.128663 2.216914 8 6 0 0.967286 0.762586 1.438133 9 1 0 -0.042819 1.149044 1.744254 10 1 0 1.695153 1.132303 2.213890 11 1 0 1.213408 2.440624 0.027010 12 1 0 1.209640 -2.441796 0.033870 13 8 0 -2.077862 0.000911 0.273680 14 6 0 -0.291821 0.704548 -1.099890 15 6 0 -0.292445 -0.705552 -1.099134 16 1 0 0.066106 1.345884 -1.908828 17 1 0 0.066736 -1.348095 -1.906498 18 6 0 -1.424702 1.140129 -0.238653 19 8 0 -1.884464 2.219440 0.098038 20 6 0 -1.426158 -1.139369 -0.238179 21 8 0 -1.887793 -2.217938 0.098307 22 1 0 2.915256 1.250864 -1.393740 23 1 0 2.913677 -1.258520 -1.390065 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201119 0.8806489 0.6753164 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5464216978 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\maw210\Desktop\1.PhysComp\Day 6\cyclohexa13diene_opt_maw_step2.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504195236963E-01 A.U. after 2 cycles Convg = 0.4106D-09 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.88D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.47D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.42D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.79D-07 Max=1.62D-06 LinEq1: Iter= 9 NonCon= 9 RMS=4.80D-08 Max=5.31D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.72D-09 Max=1.11D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.77D-09 Max=1.82D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45666 -1.44459 -1.36913 -1.23239 Alpha occ. eigenvalues -- -1.19012 -1.18105 -0.97162 -0.89234 -0.86947 Alpha occ. eigenvalues -- -0.83229 -0.81029 -0.67968 -0.66423 -0.65437 Alpha occ. eigenvalues -- -0.64683 -0.63204 -0.59051 -0.58333 -0.57025 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54277 -0.52982 -0.52326 Alpha occ. eigenvalues -- -0.48019 -0.46965 -0.45537 -0.45530 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36670 -0.34274 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03384 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09313 0.10607 0.11563 0.11891 Alpha virt. eigenvalues -- 0.12346 0.12753 0.13247 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14672 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17566 0.18170 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148958 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080802 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080660 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.149006 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151457 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892539 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897082 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.151485 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.892495 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897113 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861888 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861878 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.264470 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.205170 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205253 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829395 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.829363 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677340 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.263266 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677296 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263240 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.859925 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859919 Mulliken atomic charges: 1 1 C -0.148958 2 C -0.080802 3 C -0.080660 4 C -0.149006 5 C -0.151457 6 H 0.107461 7 H 0.102918 8 C -0.151485 9 H 0.107505 10 H 0.102887 11 H 0.138112 12 H 0.138122 13 O -0.264470 14 C -0.205170 15 C -0.205253 16 H 0.170605 17 H 0.170637 18 C 0.322660 19 O -0.263266 20 C 0.322704 21 O -0.263240 22 H 0.140075 23 H 0.140081 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008877 2 C 0.057320 3 C 0.057452 4 C -0.008930 5 C 0.058922 8 C 0.058907 13 O -0.264470 14 C -0.034565 15 C -0.034616 18 C 0.322660 19 O -0.263266 20 C 0.322704 21 O -0.263240 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.157046 2 C -0.119406 3 C -0.119491 4 C -0.157148 5 C -0.063142 6 H 0.057052 7 H 0.058155 8 C -0.063115 9 H 0.057123 10 H 0.058135 11 H 0.098386 12 H 0.098334 13 O -0.819622 14 C -0.135766 15 C -0.136416 16 H 0.094364 17 H 0.094459 18 C 1.154806 19 O -0.718061 20 C 1.155316 21 O -0.718242 22 H 0.140649 23 H 0.140656 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016390 2 C -0.021072 3 C -0.021104 4 C -0.016499 5 C 0.052064 6 H 0.000000 7 H 0.000000 8 C 0.052143 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 O -0.819622 14 C -0.041402 15 C -0.041958 16 H 0.000000 17 H 0.000000 18 C 1.154806 19 O -0.718061 20 C 1.155316 21 O -0.718242 22 H 0.000000 23 H 0.000000 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2719 Y= -0.0026 Z= -1.7793 Tot= 5.5641 N-N= 4.705464216978D+02 E-N=-8.432445602303D+02 KE=-4.715017277633D+01 Exact polarizability: 112.820 0.017 122.729 -7.074 -0.020 70.266 Approx polarizability: 87.622 0.025 117.859 -8.112 -0.030 51.676 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 --- -812.3037 -1.9933 -0.4260 -0.0047 0.1589 3.0803 Low frequencies --- 3.3131 60.8837 123.7924 ****** 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 -- -812.3037 60.8826 123.7924 Red. masses -- 7.0427 4.4904 7.1616 Frc consts -- 2.7380 0.0098 0.0647 IR Inten -- 96.9695 0.5531 0.0417 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 2 6 0.32 -0.07 0.16 -0.09 0.04 0.12 0.15 0.06 0.03 3 6 0.32 0.07 0.16 0.09 0.04 -0.12 -0.15 0.06 -0.03 4 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 5 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.05 0.04 0.00 6 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 7 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 8 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.04 0.04 0.00 9 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 10 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 11 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 12 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 13 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 14 6 -0.25 -0.13 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 15 6 -0.25 0.12 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 16 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 17 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 18 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 19 8 0.01 0.00 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 20 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 21 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.11 22 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 23 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 4 5 6 A A A Frequencies -- 139.0901 167.3168 218.8854 Red. masses -- 8.3634 14.3850 4.4105 Frc consts -- 0.0953 0.2373 0.1245 IR Inten -- 4.1608 0.3630 0.2158 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.06 -0.05 0.00 0.03 0.08 -0.09 0.06 2 6 0.17 0.00 0.02 -0.08 0.00 0.00 0.19 -0.11 0.15 3 6 0.17 0.00 0.02 -0.08 0.00 0.00 -0.19 -0.11 -0.15 4 6 0.10 0.00 -0.06 -0.05 0.00 0.03 -0.08 -0.09 -0.06 5 6 0.24 0.00 0.04 -0.10 0.00 -0.01 0.14 -0.04 0.10 6 1 0.24 0.01 0.05 -0.10 0.00 0.00 0.22 -0.20 0.16 7 1 0.26 -0.01 0.02 -0.10 0.00 0.00 0.24 0.19 0.11 8 6 0.24 0.00 0.04 -0.10 0.00 -0.01 -0.14 -0.04 -0.10 9 1 0.24 -0.01 0.05 -0.10 0.00 0.00 -0.22 -0.20 -0.16 10 1 0.26 0.01 0.02 -0.10 0.00 0.00 -0.24 0.19 -0.11 11 1 0.18 0.00 0.04 -0.08 0.00 -0.01 -0.17 -0.10 -0.16 12 1 0.18 -0.01 0.04 -0.08 0.00 -0.01 0.17 -0.10 0.16 13 8 -0.14 0.00 0.00 0.52 0.00 0.59 0.00 0.04 0.00 14 6 0.03 0.00 0.20 -0.01 0.00 -0.09 -0.01 0.09 0.00 15 6 0.03 0.00 0.20 -0.01 0.00 -0.09 0.01 0.09 0.00 16 1 0.04 -0.01 0.20 -0.05 0.00 -0.10 -0.15 0.09 -0.07 17 1 0.04 0.01 0.20 -0.05 0.00 -0.10 0.15 0.09 0.07 18 6 -0.11 0.00 0.03 0.11 0.00 0.06 -0.04 0.07 0.03 19 8 -0.29 -0.01 -0.19 -0.14 0.00 -0.29 -0.04 0.05 0.08 20 6 -0.11 0.00 0.03 0.11 0.00 0.06 0.04 0.07 -0.03 21 8 -0.29 0.01 -0.19 -0.14 0.00 -0.29 0.04 0.05 -0.08 22 1 0.05 0.00 -0.10 -0.03 0.00 0.05 -0.13 -0.09 -0.10 23 1 0.04 0.00 -0.10 -0.03 0.00 0.05 0.13 -0.09 0.10 7 8 9 A A A Frequencies -- 234.7347 257.5477 359.4075 Red. masses -- 3.8314 1.9146 3.0031 Frc consts -- 0.1244 0.0748 0.2286 IR Inten -- 3.3394 0.1332 2.8240 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 0.08 -0.07 -0.02 -0.05 0.08 0.00 0.12 2 6 0.07 0.00 -0.10 -0.09 0.03 -0.03 -0.10 0.03 -0.04 3 6 0.07 0.00 -0.10 0.09 0.03 0.03 -0.10 -0.03 -0.04 4 6 0.22 0.00 0.08 0.07 -0.02 0.05 0.08 0.00 0.12 5 6 -0.13 0.00 -0.16 0.13 0.04 0.03 0.14 0.00 0.05 6 1 -0.15 -0.01 -0.27 0.27 -0.11 0.28 0.20 0.00 0.24 7 1 -0.23 0.01 -0.05 0.40 0.20 -0.14 0.33 -0.01 -0.12 8 6 -0.13 0.00 -0.16 -0.13 0.04 -0.04 0.14 0.00 0.05 9 1 -0.15 0.01 -0.26 -0.27 -0.11 -0.28 0.20 0.00 0.24 10 1 -0.23 -0.01 -0.05 -0.40 0.20 0.14 0.33 0.01 -0.12 11 1 0.09 0.00 -0.13 0.15 0.03 0.02 -0.23 -0.06 -0.12 12 1 0.09 0.00 -0.13 -0.15 0.03 -0.02 -0.23 0.06 -0.12 13 8 -0.02 0.00 0.06 0.00 -0.01 0.00 0.02 0.00 0.01 14 6 -0.04 0.00 0.02 -0.01 -0.01 -0.01 -0.09 0.00 -0.13 15 6 -0.04 0.00 0.02 0.01 -0.01 0.01 -0.09 0.00 -0.14 16 1 -0.04 0.00 0.02 0.04 -0.01 0.01 -0.08 0.01 -0.12 17 1 -0.04 0.00 0.02 -0.04 -0.01 -0.01 -0.08 -0.01 -0.12 18 6 -0.04 0.00 0.04 0.00 -0.01 -0.01 -0.04 0.00 -0.06 19 8 -0.06 -0.02 0.07 0.03 -0.02 0.03 -0.03 -0.02 0.03 20 6 -0.04 0.00 0.04 0.00 -0.01 0.01 -0.04 0.00 -0.06 21 8 -0.06 0.02 0.07 -0.03 -0.01 -0.03 -0.03 0.02 0.03 22 1 0.39 0.00 0.22 0.16 -0.03 0.12 0.20 0.01 0.24 23 1 0.39 0.00 0.22 -0.16 -0.03 -0.12 0.20 0.00 0.24 10 11 12 A A A Frequencies -- 390.6248 446.5698 500.9058 Red. masses -- 11.0251 7.0560 2.1243 Frc consts -- 0.9912 0.8291 0.3140 IR Inten -- 19.5826 0.0301 0.0464 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.06 -0.04 0.00 -0.06 0.13 -0.02 0.13 2 6 -0.04 0.01 -0.05 0.10 -0.01 0.05 -0.08 0.03 -0.07 3 6 -0.04 -0.01 -0.05 -0.10 -0.01 -0.05 0.08 0.03 0.07 4 6 0.06 0.00 0.06 0.04 0.00 0.06 -0.13 -0.02 -0.13 5 6 0.03 0.00 -0.02 0.05 0.07 0.00 0.02 0.00 -0.02 6 1 0.06 -0.01 0.05 0.05 0.03 -0.05 0.08 -0.04 0.11 7 1 0.10 0.01 -0.08 0.04 0.14 0.04 0.17 0.01 -0.16 8 6 0.03 0.00 -0.02 -0.05 0.07 0.00 -0.02 0.00 0.02 9 1 0.06 0.01 0.05 -0.05 0.03 0.05 -0.08 -0.04 -0.11 10 1 0.10 -0.01 -0.08 -0.04 0.14 -0.04 -0.17 0.01 0.16 11 1 -0.12 -0.03 -0.10 -0.01 0.01 -0.05 0.10 0.03 0.08 12 1 -0.12 0.03 -0.10 0.02 0.01 0.05 -0.10 0.03 -0.08 13 8 -0.24 0.00 0.16 0.00 -0.06 0.00 0.00 -0.02 0.00 14 6 -0.16 -0.02 0.10 0.21 0.02 0.29 0.00 0.01 0.04 15 6 -0.16 0.02 0.10 -0.21 0.02 -0.29 0.00 0.01 -0.04 16 1 -0.20 0.02 0.12 0.10 0.17 0.34 0.02 0.07 0.09 17 1 -0.20 -0.02 0.12 -0.10 0.17 -0.34 -0.02 0.07 -0.09 18 6 -0.13 -0.01 0.12 0.14 -0.07 0.26 0.01 -0.02 0.04 19 8 0.31 0.28 -0.25 0.03 0.01 -0.15 0.02 0.01 -0.03 20 6 -0.13 0.01 0.12 -0.14 -0.07 -0.26 -0.01 -0.02 -0.04 21 8 0.31 -0.28 -0.25 -0.02 0.01 0.15 -0.02 0.01 0.03 22 1 0.15 0.00 0.13 0.14 0.04 0.18 -0.42 -0.06 -0.40 23 1 0.15 0.00 0.14 -0.14 0.04 -0.18 0.42 -0.06 0.40 13 14 15 A A A Frequencies -- 554.9357 581.9089 601.5202 Red. masses -- 6.2290 5.5738 5.5643 Frc consts -- 1.1302 1.1120 1.1862 IR Inten -- 17.4495 0.4694 1.3353 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.00 -0.12 0.18 0.16 0.14 0.02 -0.16 2 6 0.01 0.00 -0.03 -0.10 0.07 0.12 0.04 0.31 0.04 3 6 -0.01 0.00 0.03 0.10 0.07 -0.12 0.03 -0.31 0.04 4 6 -0.05 -0.02 0.00 0.12 0.18 -0.16 0.14 -0.02 -0.16 5 6 0.02 0.05 -0.05 -0.05 -0.21 0.21 -0.05 0.03 0.18 6 1 0.03 0.02 -0.04 -0.02 -0.19 0.32 -0.12 -0.02 -0.08 7 1 0.05 0.05 -0.08 0.01 -0.14 0.19 -0.22 -0.13 0.24 8 6 -0.02 0.05 0.05 0.05 -0.21 -0.21 -0.05 -0.03 0.18 9 1 -0.03 0.02 0.04 0.02 -0.19 -0.32 -0.12 0.02 -0.08 10 1 -0.05 0.05 0.07 -0.01 -0.14 -0.19 -0.22 0.13 0.24 11 1 -0.01 -0.01 -0.02 -0.01 0.07 0.10 0.03 -0.30 0.06 12 1 0.01 -0.01 0.02 0.01 0.07 -0.10 0.03 0.30 0.06 13 8 0.00 0.20 0.00 0.00 0.02 0.00 0.02 0.00 0.07 14 6 0.19 -0.14 -0.01 0.05 -0.01 0.02 -0.04 0.01 -0.04 15 6 -0.19 -0.14 0.01 -0.05 -0.01 -0.02 -0.04 -0.01 -0.04 16 1 0.35 -0.34 -0.10 0.04 -0.03 0.00 -0.03 0.00 -0.04 17 1 -0.35 -0.34 0.10 -0.04 -0.03 0.00 -0.03 0.00 -0.04 18 6 0.23 0.13 -0.06 0.07 0.01 0.03 -0.09 0.00 -0.09 19 8 -0.18 -0.10 0.10 -0.02 -0.02 0.00 0.02 0.01 0.02 20 6 -0.23 0.13 0.06 -0.07 0.01 -0.03 -0.09 0.00 -0.09 21 8 0.18 -0.10 -0.10 0.02 -0.02 0.00 0.02 -0.01 0.02 22 1 -0.15 0.00 -0.08 0.19 0.03 -0.21 -0.03 0.19 -0.13 23 1 0.15 0.00 0.08 -0.19 0.03 0.21 -0.03 -0.19 -0.13 16 17 18 A A A Frequencies -- 674.2600 698.1073 734.5313 Red. masses -- 6.7862 12.1776 6.0742 Frc consts -- 1.8177 3.4967 1.9309 IR Inten -- 9.2768 0.8608 4.8461 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 2 6 0.02 -0.13 0.02 0.01 0.02 0.00 -0.04 0.00 -0.02 3 6 0.02 0.13 0.02 0.01 -0.02 0.00 0.04 0.00 0.02 4 6 -0.05 -0.01 0.03 0.01 0.00 0.00 0.01 0.00 0.01 5 6 0.06 -0.01 -0.04 0.00 0.00 0.01 0.01 0.00 -0.01 6 1 -0.02 0.09 -0.14 0.00 0.00 0.00 0.01 -0.01 -0.01 7 1 -0.05 -0.02 0.04 -0.01 0.00 0.01 0.04 0.00 -0.04 8 6 0.06 0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.01 9 1 -0.02 -0.09 -0.14 0.00 0.00 0.00 -0.01 -0.01 0.01 10 1 -0.05 0.02 0.04 -0.01 0.00 0.01 -0.04 0.00 0.04 11 1 0.23 0.17 0.13 0.01 -0.02 -0.01 -0.12 -0.04 -0.10 12 1 0.23 -0.17 0.13 0.01 0.02 -0.01 0.12 -0.04 0.10 13 8 0.12 0.00 0.16 0.31 0.00 -0.27 0.00 0.03 0.00 14 6 0.05 0.03 0.09 -0.11 0.03 0.05 -0.23 -0.20 -0.07 15 6 0.05 -0.03 0.09 -0.11 -0.03 0.05 0.23 -0.20 0.07 16 1 0.29 -0.08 0.12 0.01 -0.25 -0.13 -0.42 -0.22 -0.16 17 1 0.29 0.08 0.12 0.02 0.25 -0.13 0.41 -0.22 0.16 18 6 -0.27 0.03 -0.33 0.05 0.39 0.04 0.09 0.06 0.30 19 8 0.05 0.05 0.08 -0.13 0.38 0.07 -0.09 0.11 -0.02 20 6 -0.27 -0.03 -0.33 0.05 -0.39 0.04 -0.09 0.06 -0.30 21 8 0.05 -0.05 0.08 -0.13 -0.37 0.07 0.09 0.11 0.02 22 1 0.07 -0.06 0.07 0.02 0.01 0.01 0.03 0.00 0.03 23 1 0.06 0.07 0.07 0.02 -0.01 0.01 -0.03 0.00 -0.03 19 20 21 A A A Frequencies -- 771.6072 802.5201 819.7110 Red. masses -- 5.8296 1.1456 1.2147 Frc consts -- 2.0449 0.4347 0.4809 IR Inten -- 7.5541 72.1352 0.4193 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 0.01 -0.01 -0.01 2 6 0.02 0.03 0.00 0.01 -0.01 0.01 0.01 0.03 0.00 3 6 -0.02 0.03 0.00 0.01 0.01 0.01 0.01 -0.03 0.00 4 6 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 0.01 0.01 -0.01 5 6 0.02 -0.01 0.00 -0.01 0.01 0.02 -0.08 0.00 -0.02 6 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 0.15 -0.27 0.31 7 1 -0.05 -0.02 0.06 0.06 0.04 -0.03 0.32 0.26 -0.24 8 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 -0.08 0.00 -0.02 9 1 0.01 -0.03 0.10 0.03 0.04 0.08 0.15 0.27 0.31 10 1 0.05 -0.02 -0.06 0.06 -0.04 -0.03 0.31 -0.26 -0.24 11 1 0.19 0.06 0.10 0.40 0.09 0.26 0.02 -0.03 0.01 12 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 0.02 0.03 0.01 13 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 14 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 0.01 -0.01 0.02 15 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 0.01 0.01 0.02 16 1 -0.24 0.22 -0.34 -0.14 0.00 -0.09 0.22 0.04 0.16 17 1 0.23 0.22 0.34 -0.14 0.00 -0.09 0.22 -0.04 0.16 18 6 0.25 -0.05 0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 19 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 21 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 -0.01 0.07 0.33 0.06 0.32 -0.05 0.02 -0.05 23 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 -0.05 -0.02 -0.05 22 23 24 A A A Frequencies -- 877.6592 892.1802 971.2116 Red. masses -- 1.5099 1.1531 1.4876 Frc consts -- 0.6853 0.5408 0.8267 IR Inten -- 1.2904 13.5721 1.0401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.02 0.05 0.01 0.04 0.00 -0.03 -0.09 2 6 -0.03 -0.08 -0.01 0.01 -0.02 0.01 -0.01 0.05 -0.01 3 6 0.03 -0.08 0.01 0.01 0.02 0.01 0.01 0.05 0.01 4 6 0.08 0.04 -0.02 0.05 -0.01 0.04 0.00 -0.03 0.09 5 6 -0.03 0.02 -0.06 -0.02 -0.01 0.00 0.02 -0.02 0.07 6 1 0.03 0.03 0.11 0.03 -0.08 0.07 -0.02 -0.02 -0.05 7 1 0.14 0.03 -0.19 0.06 0.08 -0.02 -0.11 0.00 0.18 8 6 0.03 0.02 0.06 -0.02 0.01 0.00 -0.02 -0.02 -0.07 9 1 -0.03 0.03 -0.11 0.04 0.08 0.07 0.02 -0.02 0.05 10 1 -0.14 0.03 0.19 0.06 -0.08 -0.02 0.11 0.00 -0.19 11 1 -0.51 -0.18 -0.28 0.24 0.06 0.09 -0.18 0.01 -0.15 12 1 0.51 -0.18 0.28 0.24 -0.06 0.09 0.18 0.01 0.15 13 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 14 6 0.00 0.04 -0.02 0.00 0.02 -0.01 -0.06 -0.01 -0.02 15 6 0.00 0.04 0.02 0.00 -0.02 -0.01 0.06 -0.01 0.02 16 1 0.02 0.07 0.02 -0.38 -0.09 -0.28 0.41 0.16 0.32 17 1 -0.02 0.07 -0.02 -0.38 0.09 -0.28 -0.40 0.16 -0.32 18 6 0.02 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.00 19 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 20 6 -0.02 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.00 0.00 21 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 -0.05 0.01 -0.15 -0.29 -0.06 -0.28 -0.25 -0.03 -0.13 23 1 0.05 0.01 0.15 -0.29 0.06 -0.28 0.25 -0.03 0.13 25 26 27 A A A Frequencies -- 976.8459 984.9589 996.9172 Red. masses -- 1.3221 1.4586 2.0508 Frc consts -- 0.7433 0.8337 1.2009 IR Inten -- 0.0571 2.7225 0.1029 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 -0.10 0.01 -0.09 0.07 -0.07 -0.07 2 6 -0.07 0.04 -0.03 0.01 -0.01 0.01 -0.02 0.14 -0.01 3 6 -0.07 -0.04 -0.03 -0.01 -0.01 -0.01 0.02 0.14 0.00 4 6 0.02 0.00 0.05 0.10 0.01 0.09 -0.07 -0.07 0.07 5 6 0.03 0.03 -0.03 0.01 0.00 0.00 -0.06 -0.05 0.03 6 1 -0.04 0.17 -0.05 0.00 0.00 -0.04 0.02 -0.11 0.18 7 1 -0.03 -0.15 -0.06 -0.03 -0.01 0.04 0.08 -0.14 -0.13 8 6 0.03 -0.03 -0.03 -0.01 0.00 0.00 0.06 -0.05 -0.03 9 1 -0.04 -0.17 -0.05 0.00 0.00 0.04 -0.02 -0.11 -0.18 10 1 -0.03 0.15 -0.06 0.03 0.00 -0.04 -0.08 -0.14 0.13 11 1 0.37 0.05 0.28 0.16 0.03 0.07 -0.34 0.05 -0.28 12 1 0.37 -0.05 0.28 -0.15 0.03 -0.07 0.34 0.05 0.28 13 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 -0.01 0.00 -0.03 0.04 0.00 0.01 0.05 0.01 0.04 15 6 -0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.05 0.01 -0.04 16 1 0.26 0.17 0.23 -0.24 -0.13 -0.22 -0.29 -0.11 -0.22 17 1 0.26 -0.17 0.23 0.24 -0.13 0.22 0.29 -0.11 0.23 18 6 0.01 0.00 0.02 -0.02 0.00 0.00 -0.01 0.00 -0.01 19 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.01 0.00 0.02 0.02 0.00 0.00 0.01 0.00 0.01 21 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 -0.20 0.00 -0.13 -0.41 -0.04 -0.39 0.01 -0.11 0.11 23 1 -0.20 0.00 -0.14 0.41 -0.04 0.39 -0.01 -0.11 -0.11 28 29 30 A A A Frequencies -- 1059.0951 1063.8812 1069.0247 Red. masses -- 1.6374 2.0726 2.1170 Frc consts -- 1.0821 1.3821 1.4254 IR Inten -- 0.0637 1.9074 18.8988 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.05 -0.01 -0.02 0.02 0.00 0.00 -0.02 2 6 -0.06 0.03 -0.03 0.01 0.06 0.07 0.01 -0.02 0.00 3 6 0.06 0.03 0.03 0.01 -0.06 0.07 -0.01 -0.02 0.00 4 6 0.02 0.00 -0.05 -0.01 0.02 0.02 0.00 0.00 0.02 5 6 0.13 0.00 -0.02 0.03 0.14 -0.12 -0.03 0.00 0.02 6 1 0.01 -0.11 -0.45 0.01 0.18 -0.08 -0.01 0.07 0.13 7 1 -0.21 -0.04 0.24 0.04 0.18 -0.08 0.03 0.03 -0.02 8 6 -0.13 0.00 0.02 0.03 -0.14 -0.12 0.03 0.00 -0.02 9 1 -0.01 -0.11 0.45 0.01 -0.18 -0.08 0.01 0.07 -0.13 10 1 0.21 -0.05 -0.24 0.04 -0.18 -0.08 -0.03 0.04 0.02 11 1 -0.17 -0.03 -0.17 -0.30 -0.08 0.41 0.06 0.00 0.06 12 1 0.16 -0.03 0.17 -0.30 0.08 0.41 -0.06 0.00 -0.06 13 8 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 0.18 0.00 14 6 0.00 0.00 0.04 -0.01 -0.01 0.04 -0.08 -0.03 0.08 15 6 0.00 0.00 -0.04 -0.01 0.01 0.03 0.08 -0.03 -0.08 16 1 -0.22 0.03 -0.04 -0.12 -0.17 -0.15 -0.46 0.38 0.23 17 1 0.22 0.03 0.04 -0.12 0.18 -0.15 0.46 0.38 -0.23 18 6 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.03 -0.03 -0.05 19 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 20 6 0.00 0.00 0.02 0.00 0.01 -0.01 -0.03 -0.03 0.05 21 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 22 1 0.13 -0.15 -0.07 -0.06 0.16 0.09 -0.08 0.08 0.02 23 1 -0.13 -0.15 0.07 -0.06 -0.16 0.09 0.08 0.08 -0.02 31 32 33 A A A Frequencies -- 1096.0022 1099.5527 1101.8083 Red. masses -- 1.1759 5.0876 1.6999 Frc consts -- 0.8322 3.6240 1.2159 IR Inten -- 3.1837 2.8678 9.3595 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.05 0.00 -0.01 2 6 0.01 -0.01 0.02 -0.01 0.02 -0.02 -0.06 -0.08 -0.08 3 6 0.01 0.01 0.02 -0.01 -0.02 -0.02 0.06 -0.08 0.08 4 6 0.00 0.00 -0.01 0.00 0.00 0.02 -0.05 0.00 0.01 5 6 0.00 0.02 -0.01 0.00 -0.02 0.01 0.02 0.01 0.10 6 1 0.02 -0.03 -0.03 -0.01 0.00 0.01 -0.07 0.26 0.11 7 1 -0.01 0.11 0.05 0.00 -0.10 -0.04 -0.12 0.17 0.27 8 6 0.00 -0.02 -0.01 0.00 0.02 0.01 -0.02 0.01 -0.10 9 1 0.02 0.03 -0.03 -0.01 0.00 0.00 0.07 0.26 -0.12 10 1 -0.01 -0.11 0.04 0.00 0.10 -0.04 0.12 0.17 -0.27 11 1 -0.13 -0.01 0.04 0.15 0.00 -0.09 -0.15 -0.11 0.02 12 1 -0.13 0.01 0.04 0.15 0.00 -0.09 0.15 -0.11 -0.02 13 8 0.02 0.00 -0.01 0.23 0.00 -0.17 0.00 -0.03 0.00 14 6 0.05 0.03 -0.03 -0.23 -0.01 0.19 0.04 0.02 0.01 15 6 0.05 -0.03 -0.03 -0.23 0.01 0.19 -0.04 0.02 -0.01 16 1 -0.32 0.56 0.22 -0.36 0.23 0.33 -0.11 -0.09 -0.14 17 1 -0.32 -0.56 0.22 -0.36 -0.23 0.33 0.12 -0.09 0.14 18 6 -0.03 0.00 0.00 0.01 -0.07 -0.04 0.00 0.01 0.00 19 8 -0.01 0.03 0.01 0.06 -0.13 -0.04 0.00 0.01 0.00 20 6 -0.03 0.00 0.00 0.01 0.07 -0.04 0.00 0.01 0.00 21 8 -0.01 -0.03 0.01 0.06 0.13 -0.04 0.00 0.01 0.00 22 1 0.01 0.01 0.01 -0.01 -0.03 -0.02 -0.15 0.36 0.20 23 1 0.01 0.00 0.01 -0.01 0.03 -0.02 0.15 0.36 -0.20 34 35 36 A A A Frequencies -- 1160.5766 1167.5007 1182.3376 Red. masses -- 1.1608 1.1564 1.2255 Frc consts -- 0.9212 0.9287 1.0094 IR Inten -- 1.3399 3.1948 0.6761 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.03 0.00 -0.01 0.00 -0.04 0.02 0.03 2 6 -0.03 0.03 -0.01 -0.01 0.00 -0.01 0.02 0.04 0.04 3 6 -0.03 -0.03 -0.01 0.01 0.00 0.01 0.02 -0.04 0.04 4 6 -0.03 -0.03 0.03 0.00 -0.01 0.00 -0.04 -0.02 0.03 5 6 0.05 0.00 -0.02 -0.08 0.00 -0.02 0.01 -0.02 -0.05 6 1 0.09 -0.35 -0.29 0.07 -0.41 -0.08 -0.02 0.09 -0.01 7 1 -0.09 0.38 0.29 -0.01 0.51 0.18 0.05 -0.10 -0.12 8 6 0.05 0.00 -0.02 0.08 0.00 0.02 0.01 0.02 -0.05 9 1 0.09 0.35 -0.30 -0.07 -0.41 0.08 -0.02 -0.08 -0.01 10 1 -0.09 -0.39 0.29 0.02 0.51 -0.17 0.05 0.10 -0.12 11 1 0.12 -0.02 -0.08 -0.06 0.00 0.12 0.20 -0.06 -0.39 12 1 0.12 0.02 -0.08 0.06 0.00 -0.12 0.20 0.05 -0.38 13 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 14 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 15 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 16 1 0.09 -0.03 0.01 -0.02 0.00 -0.01 -0.08 0.03 -0.02 17 1 0.09 0.03 0.01 0.03 0.00 0.01 -0.08 -0.03 -0.02 18 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 -0.03 -0.01 0.04 0.01 -0.03 -0.01 -0.21 0.41 0.22 23 1 -0.03 0.01 0.04 -0.01 -0.03 0.01 -0.21 -0.41 0.22 37 38 39 A A A Frequencies -- 1198.7813 1203.0793 1208.4102 Red. masses -- 1.4597 1.4996 2.0637 Frc consts -- 1.2360 1.2789 1.7755 IR Inten -- 89.2858 0.8634 165.6575 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.07 -0.05 -0.04 0.00 0.01 0.01 2 6 0.01 0.01 -0.02 -0.03 -0.09 -0.02 -0.02 -0.01 0.01 3 6 -0.01 0.01 0.02 -0.03 0.09 -0.02 0.02 -0.01 -0.01 4 6 0.00 -0.01 0.01 0.07 0.05 -0.04 0.00 0.01 -0.01 5 6 0.01 0.01 0.01 0.00 -0.04 0.03 -0.01 -0.01 -0.01 6 1 -0.03 0.18 0.06 0.01 -0.06 0.04 0.03 -0.19 -0.07 7 1 -0.01 0.04 0.04 -0.07 0.10 0.15 -0.01 0.02 0.01 8 6 -0.01 0.01 -0.01 0.00 0.04 0.03 0.01 -0.01 0.01 9 1 0.03 0.18 -0.06 0.01 0.06 0.04 -0.04 -0.19 0.07 10 1 0.00 0.04 -0.04 -0.07 -0.10 0.15 0.01 0.02 -0.01 11 1 -0.31 0.01 0.47 -0.11 0.10 0.21 0.25 -0.02 -0.41 12 1 0.31 0.01 -0.47 -0.11 -0.10 0.22 -0.25 -0.01 0.41 13 8 0.00 0.11 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 14 6 0.01 0.02 -0.02 -0.02 0.01 0.00 0.01 0.03 -0.02 15 6 -0.01 0.02 0.02 -0.02 -0.01 0.00 -0.01 0.03 0.02 16 1 0.11 -0.12 -0.08 0.07 -0.01 0.03 0.21 -0.21 -0.11 17 1 -0.11 -0.12 0.08 0.07 0.01 0.03 -0.21 -0.21 0.11 18 6 -0.05 -0.06 0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 19 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 20 6 0.05 -0.06 -0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 21 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 22 1 0.11 -0.27 -0.09 -0.21 0.56 0.10 -0.10 0.26 0.09 23 1 -0.12 -0.27 0.10 -0.21 -0.55 0.10 0.10 0.25 -0.09 40 41 42 A A A Frequencies -- 1242.7021 1303.9559 1335.8816 Red. masses -- 1.1071 2.6337 1.3207 Frc consts -- 1.0073 2.6384 1.3887 IR Inten -- 3.2039 0.0559 0.0015 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 0.00 -0.01 0.00 -0.03 -0.06 0.02 2 6 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 0.07 3 6 -0.01 0.02 0.00 0.01 0.01 0.00 0.04 0.02 -0.07 4 6 0.02 -0.01 -0.02 0.00 -0.01 0.00 0.03 -0.06 -0.02 5 6 0.00 0.05 0.00 0.00 0.01 0.00 0.01 0.05 0.01 6 1 -0.06 0.40 0.28 0.01 -0.05 -0.02 0.05 -0.23 -0.16 7 1 -0.07 0.36 0.22 -0.02 -0.03 0.00 0.02 -0.22 -0.12 8 6 0.00 -0.05 0.00 0.00 0.01 0.00 -0.01 0.05 -0.01 9 1 -0.06 -0.40 0.28 -0.01 -0.05 0.02 -0.05 -0.23 0.16 10 1 -0.07 -0.36 0.22 0.02 -0.03 0.00 -0.02 -0.22 0.12 11 1 0.12 0.01 -0.23 -0.03 0.00 0.00 -0.20 0.02 0.31 12 1 0.12 -0.01 -0.23 0.03 0.00 0.00 0.20 0.02 -0.31 13 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 6 -0.01 0.01 0.00 0.17 -0.09 -0.16 -0.01 0.00 0.01 15 6 -0.01 -0.01 0.00 -0.17 -0.09 0.16 0.01 0.00 -0.01 16 1 0.05 0.00 0.02 -0.21 0.57 0.21 0.02 -0.03 0.00 17 1 0.05 0.00 0.02 0.21 0.57 -0.21 -0.02 -0.03 0.00 18 6 0.00 0.00 0.00 -0.07 -0.03 0.05 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.02 0.05 0.02 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.07 -0.03 -0.05 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.02 0.05 -0.02 0.00 0.00 0.00 22 1 0.03 -0.04 -0.04 -0.03 0.07 0.02 -0.18 0.39 0.14 23 1 0.03 0.04 -0.04 0.03 0.07 -0.02 0.18 0.39 -0.14 43 44 45 A A A Frequencies -- 1391.6344 1401.3937 1409.3449 Red. masses -- 8.1477 1.1165 3.4933 Frc consts -- 9.2969 1.2919 4.0881 IR Inten -- 220.6110 5.3631 1.5718 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 -0.01 2 6 0.01 0.00 -0.01 0.00 -0.02 -0.02 -0.01 -0.09 -0.04 3 6 0.01 0.00 -0.01 0.00 -0.02 0.02 -0.01 0.09 -0.04 4 6 -0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 -0.01 5 6 0.00 0.02 -0.01 0.01 0.06 -0.03 -0.03 0.29 0.12 6 1 0.06 -0.05 0.13 0.23 -0.24 0.40 0.05 -0.27 -0.28 7 1 -0.11 -0.08 0.05 -0.35 -0.26 0.19 0.08 -0.18 -0.19 8 6 0.00 -0.02 -0.01 -0.01 0.06 0.03 -0.03 -0.29 0.12 9 1 0.06 0.04 0.12 -0.23 -0.24 -0.39 0.04 0.26 -0.28 10 1 -0.10 0.08 0.05 0.35 -0.25 -0.19 0.08 0.18 -0.19 11 1 0.01 -0.01 -0.02 0.00 -0.02 0.01 0.14 0.07 -0.35 12 1 0.01 0.01 -0.02 0.00 -0.02 -0.01 0.14 -0.07 -0.35 13 8 0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.23 -0.25 -0.20 0.00 -0.01 0.00 0.01 0.01 0.02 17 1 0.23 0.25 -0.20 0.00 -0.01 0.00 0.01 -0.01 0.02 18 6 -0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.02 0.03 -0.06 -0.02 -0.04 0.11 -0.01 23 1 0.00 0.00 0.02 -0.03 -0.06 0.02 -0.04 -0.11 0.00 46 47 48 A A A Frequencies -- 1415.0461 1442.2473 1470.6946 Red. masses -- 1.1224 2.2876 6.0483 Frc consts -- 1.3242 2.8036 7.7078 IR Inten -- 3.1764 2.8867 95.6867 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.03 0.05 -0.02 0.07 0.15 -0.06 2 6 0.00 0.01 0.00 0.02 -0.08 -0.08 -0.02 -0.06 0.18 3 6 0.00 -0.01 0.00 -0.02 -0.08 0.08 -0.02 0.06 0.18 4 6 -0.01 -0.01 0.01 -0.03 0.05 0.02 0.07 -0.15 -0.06 5 6 0.01 0.04 -0.05 -0.05 0.10 0.17 0.00 0.01 -0.06 6 1 0.23 -0.23 0.40 -0.01 -0.33 -0.32 0.02 -0.11 -0.08 7 1 -0.35 -0.25 0.19 0.15 -0.28 -0.23 0.04 -0.19 -0.17 8 6 0.01 -0.04 -0.05 0.05 0.10 -0.17 0.00 -0.01 -0.06 9 1 0.23 0.24 0.40 0.02 -0.33 0.32 0.02 0.11 -0.08 10 1 -0.35 0.26 0.19 -0.15 -0.28 0.23 0.04 0.19 -0.17 11 1 0.00 -0.01 -0.02 0.05 -0.07 -0.02 -0.13 0.01 -0.11 12 1 0.00 0.01 -0.02 -0.05 -0.07 0.03 -0.13 -0.01 -0.11 13 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 -0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 -0.03 16 1 -0.02 0.01 0.01 -0.02 0.00 -0.01 0.37 0.07 -0.07 17 1 -0.02 -0.01 0.01 0.02 0.00 0.01 0.37 -0.07 -0.07 18 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 20 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.03 0.03 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 22 1 -0.01 0.00 0.01 0.11 -0.23 -0.07 -0.01 -0.06 -0.06 23 1 -0.01 0.00 0.01 -0.11 -0.23 0.07 -0.01 0.06 -0.06 49 50 51 A A A Frequencies -- 1544.0181 1665.5244 1691.5064 Red. masses -- 4.5768 9.5851 8.3885 Frc consts -- 6.4286 15.6657 14.1411 IR Inten -- 1.8836 14.2895 17.1346 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.24 0.08 0.14 0.44 -0.12 -0.25 -0.18 0.23 2 6 0.17 0.01 -0.22 -0.11 -0.12 0.17 0.26 0.13 -0.31 3 6 0.17 -0.01 -0.22 -0.11 0.12 0.16 -0.26 0.13 0.31 4 6 -0.09 -0.23 0.08 0.14 -0.44 -0.11 0.25 -0.19 -0.23 5 6 -0.03 0.03 0.08 0.00 0.02 -0.03 -0.03 0.01 0.08 6 1 -0.03 0.12 0.13 -0.01 -0.08 -0.11 0.01 0.05 0.15 7 1 0.00 0.08 0.05 0.04 -0.08 -0.08 -0.03 0.01 0.04 8 6 -0.03 -0.03 0.08 0.00 -0.02 -0.02 0.03 0.01 -0.08 9 1 -0.03 -0.12 0.13 -0.01 0.08 -0.11 -0.01 0.05 -0.15 10 1 0.00 -0.08 0.05 0.04 0.08 -0.08 0.03 0.01 -0.04 11 1 -0.25 -0.05 0.29 -0.10 0.10 0.08 0.04 0.15 -0.13 12 1 -0.25 0.05 0.29 -0.10 -0.10 0.08 -0.04 0.15 0.13 13 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 14 6 -0.01 0.07 0.00 -0.01 -0.33 -0.03 -0.01 -0.01 -0.01 15 6 -0.01 -0.07 0.00 -0.01 0.33 -0.03 0.01 0.00 0.01 16 1 0.07 0.02 -0.01 -0.09 -0.05 0.18 -0.01 0.00 0.00 17 1 0.07 -0.02 -0.01 -0.09 0.05 0.18 0.01 0.00 0.00 18 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 22 1 -0.26 0.16 0.23 -0.08 -0.02 0.00 -0.02 0.31 -0.03 23 1 -0.26 -0.15 0.23 -0.08 0.02 0.00 0.02 0.31 0.03 52 53 54 A A A Frequencies -- 2098.7591 2176.1462 2980.8568 Red. masses -- 13.1567 12.8711 1.0869 Frc consts -- 34.1447 35.9121 5.6903 IR Inten -- 632.2988 202.2861 0.0447 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 6 1 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.40 -0.16 0.14 7 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.33 0.18 -0.38 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 9 1 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.40 -0.16 -0.14 10 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.34 0.18 0.39 11 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 12 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 13 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 14 6 0.03 -0.04 -0.03 -0.05 -0.01 0.04 0.00 0.00 0.00 15 6 -0.03 -0.04 0.03 -0.05 0.01 0.04 0.00 0.00 0.00 16 1 0.00 0.02 0.03 -0.02 -0.07 0.04 0.00 0.00 0.00 17 1 0.00 0.02 -0.03 -0.02 0.07 0.04 0.00 0.00 0.00 18 6 -0.26 0.49 0.19 0.23 -0.53 -0.17 0.00 0.00 0.00 19 8 0.15 -0.34 -0.11 -0.13 0.31 0.10 0.00 0.00 0.00 20 6 0.26 0.49 -0.19 0.23 0.53 -0.17 0.00 0.00 0.00 21 8 -0.15 -0.34 0.11 -0.14 -0.31 0.10 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.5304 3072.0496 3073.2916 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8143 5.8267 5.8524 IR Inten -- 17.0974 11.6989 4.7153 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.06 0.00 -0.02 -0.02 -0.02 0.03 -0.01 -0.03 0.03 6 1 0.38 0.16 -0.14 0.49 0.17 -0.13 0.51 0.18 -0.14 7 1 0.35 -0.19 0.39 -0.29 0.13 -0.28 -0.32 0.14 -0.32 8 6 -0.06 0.00 -0.02 -0.02 0.02 0.03 0.01 -0.03 -0.03 9 1 0.38 -0.16 -0.13 0.52 -0.19 -0.14 -0.47 0.17 0.13 10 1 0.34 0.19 0.39 -0.31 -0.14 -0.31 0.29 0.13 0.29 11 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.1809 3166.3482 3186.5431 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3683 6.3680 6.4453 IR Inten -- 57.5978 4.7242 32.5836 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.00 -0.01 -0.03 0.03 0.04 2 6 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 0.01 0.00 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.01 0.00 4 6 0.00 0.00 -0.01 0.01 0.00 -0.01 0.03 0.03 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.10 0.67 -0.07 -0.11 0.69 -0.07 0.02 -0.11 0.01 12 1 0.11 0.70 0.07 -0.10 -0.66 -0.06 -0.02 -0.11 -0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 17 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.06 -0.05 0.07 -0.08 -0.08 0.10 -0.39 -0.35 0.46 23 1 0.06 -0.06 -0.07 -0.08 0.07 0.09 0.39 -0.35 -0.46 61 62 63 A A A Frequencies -- 3196.7433 3224.3881 3230.4920 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5406 6.6192 6.6843 IR Inten -- 59.2066 46.3485 82.7400 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 -0.14 0.01 0.00 -0.02 0.00 0.00 -0.02 0.00 12 1 0.02 0.14 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 15 6 0.00 0.00 0.00 -0.02 0.03 0.04 0.02 -0.04 -0.04 16 1 0.01 0.02 -0.02 -0.24 -0.42 0.53 -0.23 -0.40 0.51 17 1 0.01 -0.02 -0.02 0.23 -0.40 -0.50 -0.24 0.43 0.53 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.38 -0.35 0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 23 1 -0.38 0.35 0.45 0.00 0.00 0.00 -0.01 0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.160442049.331062672.43802 X 1.00000 -0.00001 -0.00254 Y 0.00001 1.00000 0.00002 Z 0.00254 -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) 0.05856 0.04226 0.03241 Rotational constants (GHZ): 1.22011 0.88065 0.67532 1 imaginary frequencies ignored. Zero-point vibrational energy 486503.1 (Joules/Mol) 116.27702 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.60 178.11 200.12 240.73 314.93 (Kelvin) 337.73 370.55 517.11 562.02 642.51 720.69 798.43 837.24 865.45 970.11 1004.42 1056.83 1110.17 1154.65 1179.38 1262.75 1283.65 1397.36 1405.46 1417.13 1434.34 1523.80 1530.69 1538.09 1576.90 1582.01 1585.25 1669.81 1679.77 1701.12 1724.78 1730.96 1738.63 1787.97 1876.10 1922.03 2002.25 2016.29 2027.73 2035.93 2075.07 2116.00 2221.49 2396.32 2433.70 3019.64 3130.99 4288.78 4321.40 4419.99 4421.78 4553.98 4555.66 4584.72 4599.39 4639.17 4647.95 Zero-point correction= 0.185299 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149534 Sum of electronic and zero-point Energies= 0.134880 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099114 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.241 98.312 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.402 Vibration 1 0.597 1.973 4.428 Vibration 2 0.610 1.929 3.040 Vibration 3 0.615 1.914 2.816 Vibration 4 0.624 1.883 2.465 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.678 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165698D-68 -68.780684 -158.373377 Total V=0 0.282400D+17 16.450864 37.879514 Vib (Bot) 0.174135D-82 -82.759113 -190.559900 Vib (Bot) 1 0.339147D+01 0.530388 1.221263 Vib (Bot) 2 0.164934D+01 0.217309 0.500373 Vib (Bot) 3 0.146226D+01 0.165024 0.379981 Vib (Bot) 4 0.120550D+01 0.081169 0.186898 Vib (Bot) 5 0.904108D+00 -0.043780 -0.100807 Vib (Bot) 6 0.837315D+00 -0.077111 -0.177555 Vib (Bot) 7 0.755064D+00 -0.122016 -0.280952 Vib (Bot) 8 0.510181D+00 -0.292276 -0.672990 Vib (Bot) 9 0.459394D+00 -0.337814 -0.777846 Vib (Bot) 10 0.385077D+00 -0.414452 -0.954312 Vib (Bot) 11 0.327848D+00 -0.484328 -1.115205 Vib (Bot) 12 0.281453D+00 -0.550595 -1.267791 Vib (Bot) 13 0.261365D+00 -0.582752 -1.341837 Vib (Bot) 14 0.247849D+00 -0.605813 -1.394935 Vib (V=0) 0.296780D+03 2.472434 5.692991 Vib (V=0) 1 0.392813D+01 0.594186 1.368163 Vib (V=0) 2 0.222346D+01 0.347029 0.799064 Vib (V=0) 3 0.204538D+01 0.310774 0.715583 Vib (V=0) 4 0.180508D+01 0.256497 0.590607 Vib (V=0) 5 0.153316D+01 0.185586 0.427328 Vib (V=0) 6 0.147524D+01 0.168863 0.388822 Vib (V=0) 7 0.140561D+01 0.147864 0.340469 Vib (V=0) 8 0.121434D+01 0.084341 0.194202 Vib (V=0) 9 0.117900D+01 0.071514 0.164668 Vib (V=0) 10 0.113110D+01 0.053500 0.123189 Vib (V=0) 11 0.109790D+01 0.040563 0.093399 Vib (V=0) 12 0.107377D+01 0.030913 0.071179 Vib (V=0) 13 0.106419D+01 0.027020 0.062215 Vib (V=0) 14 0.105806D+01 0.024510 0.056436 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101886D+07 6.008114 13.834194 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080372 0.000027445 0.000026001 2 6 0.000074725 0.000054360 0.000018314 3 6 -0.000017675 -0.000041240 -0.000035952 4 6 -0.000036069 -0.000020586 0.000024786 5 6 0.000008363 -0.000035128 -0.000103956 6 1 -0.000023018 0.000013773 0.000029947 7 1 -0.000010639 -0.000016062 0.000009600 8 6 0.000034040 0.000034695 -0.000034322 9 1 -0.000014708 -0.000007784 -0.000011685 10 1 -0.000000265 0.000003076 -0.000008843 11 1 0.000026694 0.000004972 0.000041597 12 1 0.000008516 0.000007292 0.000001218 13 8 0.000008035 0.000000493 -0.000003847 14 6 -0.000030382 0.000007440 -0.000013532 15 6 0.000020769 -0.000018981 0.000024628 16 1 0.000006908 -0.000013163 0.000017073 17 1 -0.000066786 -0.000002004 -0.000029141 18 6 0.000056421 0.000019362 0.000007606 19 8 -0.000030709 0.000059154 -0.000006417 20 6 0.000070905 -0.000010595 -0.000010679 21 8 -0.000014922 -0.000062945 0.000013375 22 1 0.000008667 -0.000007384 0.000023169 23 1 0.000001500 0.000003810 0.000021061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103956 RMS 0.000031975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064957 RMS 0.000012782 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 --- -0.03666 0.00072 0.00215 0.00458 0.00478 Eigenvalues --- 0.00614 0.00806 0.00829 0.00835 0.00927 Eigenvalues --- 0.01010 0.01220 0.01307 0.01403 0.01593 Eigenvalues --- 0.01600 0.01705 0.01932 0.01932 0.02088 Eigenvalues --- 0.02343 0.02684 0.02886 0.03139 0.03233 Eigenvalues --- 0.03383 0.03578 0.03969 0.04060 0.05272 Eigenvalues --- 0.05495 0.05908 0.05932 0.06353 0.07890 Eigenvalues --- 0.09312 0.10105 0.10679 0.11247 0.15767 Eigenvalues --- 0.23697 0.24756 0.25252 0.26427 0.27600 Eigenvalues --- 0.27922 0.29923 0.30102 0.30719 0.31582 Eigenvalues --- 0.33567 0.33979 0.34314 0.35921 0.36231 Eigenvalues --- 0.36599 0.36951 0.43352 0.45261 0.52358 Eigenvalues --- 0.64308 1.17163 1.17947 Eigenvectors required to have negative eigenvalues: R12 R7 R24 R23 R13 1 0.36943 0.36923 0.21933 0.21926 0.18047 R8 R14 R3 D112 D116 1 0.18031 0.13806 0.13800 -0.12570 0.12558 Angle between quadratic step and forces= 75.18 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067098 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63514 -0.00006 0.00000 -0.00015 -0.00015 2.63499 R2 2.63956 -0.00004 0.00000 -0.00006 -0.00006 2.63950 R3 4.97934 -0.00002 0.00000 0.00025 0.00025 4.97959 R4 2.07776 -0.00002 0.00000 -0.00003 -0.00003 2.07773 R5 2.81539 -0.00006 0.00000 -0.00015 -0.00015 2.81524 R6 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R7 4.10162 0.00000 0.00000 -0.00017 -0.00017 4.10145 R8 4.57810 0.00002 0.00000 0.00158 0.00158 4.57969 R9 2.63511 -0.00005 0.00000 -0.00013 -0.00013 2.63499 R10 2.81533 -0.00005 0.00000 -0.00008 -0.00008 2.81524 R11 2.08294 0.00000 0.00000 0.00000 0.00000 2.08295 R12 4.10100 0.00000 0.00000 0.00045 0.00045 4.10145 R13 4.57917 -0.00001 0.00000 0.00052 0.00052 4.57969 R14 4.97961 -0.00001 0.00000 -0.00003 -0.00003 4.97959 R15 2.07776 -0.00001 0.00000 -0.00003 -0.00003 2.07773 R16 2.12401 0.00002 0.00000 0.00008 0.00008 2.12409 R17 2.12810 0.00001 0.00000 0.00004 0.00004 2.12815 R18 2.87628 0.00002 0.00000 0.00004 0.00004 2.87632 R19 4.56851 -0.00001 0.00000 -0.00248 -0.00248 4.56602 R20 2.12405 0.00001 0.00000 0.00004 0.00004 2.12409 R21 2.12817 -0.00001 0.00000 -0.00002 -0.00002 2.12815 R22 4.56736 -0.00002 0.00000 -0.00133 -0.00133 4.56603 R23 4.83621 0.00001 0.00000 0.00183 0.00183 4.83805 R24 4.83803 0.00000 0.00000 0.00002 0.00002 4.83805 R25 2.66372 0.00003 0.00000 0.00010 0.00010 2.66382 R26 2.66375 0.00003 0.00000 0.00007 0.00007 2.66382 R27 2.66470 0.00002 0.00000 0.00002 0.00002 2.66472 R28 2.06474 -0.00001 0.00000 -0.00007 -0.00007 2.06467 R29 2.81238 -0.00002 0.00000 -0.00011 -0.00011 2.81227 R30 2.06466 -0.00001 0.00000 0.00002 0.00002 2.06467 R31 2.81230 -0.00003 0.00000 -0.00002 -0.00002 2.81227 R32 2.30644 0.00006 0.00000 0.00004 0.00004 2.30648 R33 2.30643 0.00006 0.00000 0.00005 0.00005 2.30648 A1 2.06139 0.00002 0.00000 0.00013 0.00013 2.06152 A2 2.10783 -0.00001 0.00000 -0.00004 -0.00004 2.10780 A3 1.57306 0.00001 0.00000 0.00027 0.00027 1.57333 A4 2.10128 -0.00001 0.00000 0.00000 0.00000 2.10129 A5 2.02031 0.00000 0.00000 0.00039 0.00039 2.02070 A6 2.08906 -0.00001 0.00000 0.00001 0.00001 2.08907 A7 2.10286 0.00001 0.00000 -0.00005 -0.00005 2.10281 A8 1.44717 0.00001 0.00000 0.00083 0.00083 1.44800 A9 2.02207 0.00000 0.00000 0.00002 0.00002 2.02209 A10 1.74213 0.00000 0.00000 -0.00029 -0.00029 1.74184 A11 2.20290 0.00000 0.00000 -0.00058 -0.00058 2.20233 A12 1.41728 0.00000 0.00000 -0.00030 -0.00029 1.41699 A13 2.08908 -0.00001 0.00000 -0.00001 -0.00001 2.08907 A14 2.10273 0.00002 0.00000 0.00008 0.00008 2.10281 A15 1.44848 0.00001 0.00000 -0.00048 -0.00048 1.44800 A16 2.02237 -0.00001 0.00000 -0.00028 -0.00028 2.02209 A17 1.74193 0.00000 0.00000 -0.00009 -0.00009 1.74184 A18 2.20241 0.00000 0.00000 -0.00008 -0.00008 2.20233 A19 1.41582 0.00001 0.00000 0.00117 0.00117 1.41699 A20 2.06152 0.00001 0.00000 0.00000 0.00000 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Converged? 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File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 04 14:56:33 2012.