Entering Link 1 = C:\G09W\l1.exe PID= 3980. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 05-Feb-2014 ****************************************** ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.38425 -0.79504 0.40857 C 0.14198 -0.79504 0.40857 C -0.72852 1.61309 0.40857 C -1.90199 0.6372 0.40935 H -1.75754 -1.34174 -0.49463 H -1.75757 -1.34272 1.31116 H -2.53969 0.81942 -0.49293 H -2.5381 0.81901 1.31285 H -1.10961 2.66735 0.4086 H 0.52306 -1.84929 0.40857 C 0.12341 1.36935 1.65122 H -0.49055 1.56011 2.56809 C 0.6406 -0.0631 1.65155 H 0.28928 -0.60193 2.56818 O 2.82807 1.72316 -0.62458 C 2.53445 0.34484 -0.86954 O 3.35834 -0.55125 -0.7129 C 1.68144 2.53571 -0.89098 O 1.68151 3.75547 -0.75504 C 1.08714 0.2214 -1.33381 H 1.00655 -0.17977 -2.32248 C 0.53475 1.64016 -1.34769 H 0.22342 1.9131 -2.33434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5229 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1198 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1198 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.121 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.5262 calculate D2E/DX2 analytically ! ! R7 R(2,20) 2.2276 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5262 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.121 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.5262 calculate D2E/DX2 analytically ! ! R11 R(3,22) 2.1636 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1198 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1198 calculate D2E/DX2 analytically ! ! R14 R(9,22) 2.616 calculate D2E/DX2 analytically ! ! R15 R(10,20) 2.7644 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.1198 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.523 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.1198 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4304 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.4304 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.2273 calculate D2E/DX2 analytically ! ! R22 R(16,20) 1.525 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.2273 calculate D2E/DX2 analytically ! ! R24 R(18,22) 1.525 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.07 calculate D2E/DX2 analytically ! ! R26 R(20,22) 1.5226 calculate D2E/DX2 analytically ! ! R27 R(22,23) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.8743 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.4722 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 109.474 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.2558 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.2554 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 107.4693 calculate D2E/DX2 analytically ! ! A7 A(1,2,10) 109.8732 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 109.0686 calculate D2E/DX2 analytically ! ! A9 A(1,2,20) 115.1055 calculate D2E/DX2 analytically ! ! A10 A(10,2,13) 109.8744 calculate D2E/DX2 analytically ! ! A11 A(13,2,20) 106.2343 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 109.8742 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 109.0651 calculate D2E/DX2 analytically ! ! A14 A(4,3,22) 117.2156 calculate D2E/DX2 analytically ! ! A15 A(9,3,11) 109.8724 calculate D2E/DX2 analytically ! ! A16 A(11,3,22) 109.694 calculate D2E/DX2 analytically ! ! A17 A(1,4,3) 109.8736 calculate D2E/DX2 analytically ! ! A18 A(1,4,7) 110.2561 calculate D2E/DX2 analytically ! ! A19 A(1,4,8) 110.2558 calculate D2E/DX2 analytically ! ! A20 A(3,4,7) 109.4746 calculate D2E/DX2 analytically ! ! A21 A(3,4,8) 109.4724 calculate D2E/DX2 analytically ! ! A22 A(7,4,8) 107.4686 calculate D2E/DX2 analytically ! ! A23 A(3,11,12) 109.4747 calculate D2E/DX2 analytically ! ! A24 A(3,11,13) 109.8738 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 110.2576 calculate D2E/DX2 analytically ! ! A26 A(2,13,11) 109.8743 calculate D2E/DX2 analytically ! ! A27 A(2,13,14) 109.4742 calculate D2E/DX2 analytically ! ! A28 A(11,13,14) 110.2562 calculate D2E/DX2 analytically ! ! A29 A(16,15,18) 110.5455 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 122.9494 calculate D2E/DX2 analytically ! ! A31 A(15,16,20) 108.9629 calculate D2E/DX2 analytically ! ! A32 A(17,16,20) 128.0877 calculate D2E/DX2 analytically ! ! A33 A(15,18,19) 122.9494 calculate D2E/DX2 analytically ! ! A34 A(15,18,22) 108.9629 calculate D2E/DX2 analytically ! ! A35 A(19,18,22) 128.0877 calculate D2E/DX2 analytically ! ! A36 A(2,20,16) 101.6239 calculate D2E/DX2 analytically ! ! A37 A(2,20,21) 121.3108 calculate D2E/DX2 analytically ! ! A38 A(2,20,22) 106.1633 calculate D2E/DX2 analytically ! ! A39 A(10,20,16) 93.5777 calculate D2E/DX2 analytically ! ! A40 A(10,20,21) 106.6289 calculate D2E/DX2 analytically ! ! A41 A(10,20,22) 129.0283 calculate D2E/DX2 analytically ! ! A42 A(16,20,21) 112.5282 calculate D2E/DX2 analytically ! ! A43 A(16,20,22) 105.7644 calculate D2E/DX2 analytically ! ! A44 A(21,20,22) 108.2774 calculate D2E/DX2 analytically ! ! A45 A(3,22,18) 101.7289 calculate D2E/DX2 analytically ! ! A46 A(3,22,20) 101.1149 calculate D2E/DX2 analytically ! ! A47 A(3,22,23) 125.5781 calculate D2E/DX2 analytically ! ! A48 A(9,22,18) 92.3494 calculate D2E/DX2 analytically ! ! A49 A(9,22,20) 126.0017 calculate D2E/DX2 analytically ! ! A50 A(9,22,23) 109.634 calculate D2E/DX2 analytically ! ! A51 A(18,22,20) 105.7643 calculate D2E/DX2 analytically ! ! A52 A(18,22,23) 110.1911 calculate D2E/DX2 analytically ! ! A53 A(20,22,23) 110.5892 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,10) 179.9686 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) 59.4764 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,20) -59.7735 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) -58.8141 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,13) -179.3064 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,20) 61.4437 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,10) 58.7508 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,13) -61.7415 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,20) 179.0086 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0524 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 120.8008 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -120.693 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -120.6933 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0551 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 118.5613 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 120.8001 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -118.4515 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0547 calculate D2E/DX2 analytically ! ! D19 D(1,2,13,11) -59.5342 calculate D2E/DX2 analytically ! ! D20 D(1,2,13,14) 61.6849 calculate D2E/DX2 analytically ! ! D21 D(10,2,13,11) 179.9743 calculate D2E/DX2 analytically ! ! D22 D(10,2,13,14) -58.8066 calculate D2E/DX2 analytically ! ! D23 D(20,2,13,11) 65.0915 calculate D2E/DX2 analytically ! ! D24 D(20,2,13,14) -173.6894 calculate D2E/DX2 analytically ! ! D25 D(1,2,20,16) 166.8205 calculate D2E/DX2 analytically ! ! D26 D(1,2,20,21) -67.5202 calculate D2E/DX2 analytically ! ! D27 D(1,2,20,22) 56.4306 calculate D2E/DX2 analytically ! ! D28 D(13,2,20,16) 46.0101 calculate D2E/DX2 analytically ! ! D29 D(13,2,20,21) 171.6694 calculate D2E/DX2 analytically ! ! D30 D(13,2,20,22) -64.3797 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 179.9705 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,7) 58.7519 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,8) -58.8127 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) -59.5413 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,7) 179.24 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,8) 61.6755 calculate D2E/DX2 analytically ! ! D37 D(22,3,4,1) 65.816 calculate D2E/DX2 analytically ! ! D38 D(22,3,4,7) -55.4026 calculate D2E/DX2 analytically ! ! D39 D(22,3,4,8) -172.9671 calculate D2E/DX2 analytically ! ! D40 D(4,3,11,12) -61.737 calculate D2E/DX2 analytically ! ! D41 D(4,3,11,13) 59.4837 calculate D2E/DX2 analytically ! ! D42 D(9,3,11,12) 58.7523 calculate D2E/DX2 analytically ! ! D43 D(9,3,11,13) 179.973 calculate D2E/DX2 analytically ! ! D44 D(22,3,11,12) 168.6465 calculate D2E/DX2 analytically ! ! D45 D(22,3,11,13) -70.1328 calculate D2E/DX2 analytically ! ! D46 D(4,3,22,18) -171.2225 calculate D2E/DX2 analytically ! ! D47 D(4,3,22,20) -62.3437 calculate D2E/DX2 analytically ! ! D48 D(4,3,22,23) 63.1903 calculate D2E/DX2 analytically ! ! D49 D(11,3,22,18) -46.1787 calculate D2E/DX2 analytically ! ! D50 D(11,3,22,20) 62.7001 calculate D2E/DX2 analytically ! ! D51 D(11,3,22,23) -171.7659 calculate D2E/DX2 analytically ! ! D52 D(3,11,13,2) 0.0447 calculate D2E/DX2 analytically ! ! D53 D(3,11,13,14) -120.7038 calculate D2E/DX2 analytically ! ! D54 D(12,11,13,2) 120.7943 calculate D2E/DX2 analytically ! ! D55 D(12,11,13,14) 0.0458 calculate D2E/DX2 analytically ! ! D56 D(18,15,16,17) -179.999 calculate D2E/DX2 analytically ! ! D57 D(18,15,16,20) 0.0 calculate D2E/DX2 analytically ! ! D58 D(16,15,18,19) 179.999 calculate D2E/DX2 analytically ! ! D59 D(16,15,18,22) 0.0 calculate D2E/DX2 analytically ! ! D60 D(15,16,20,2) -110.6944 calculate D2E/DX2 analytically ! ! D61 D(15,16,20,10) -132.3179 calculate D2E/DX2 analytically ! ! D62 D(15,16,20,21) 118.0273 calculate D2E/DX2 analytically ! ! D63 D(15,16,20,22) 0.0 calculate D2E/DX2 analytically ! ! D64 D(17,16,20,2) 69.3045 calculate D2E/DX2 analytically ! ! D65 D(17,16,20,10) 47.6811 calculate D2E/DX2 analytically ! ! D66 D(17,16,20,21) -61.9738 calculate D2E/DX2 analytically ! ! D67 D(17,16,20,22) 179.9989 calculate D2E/DX2 analytically ! ! D68 D(15,18,22,3) 105.2597 calculate D2E/DX2 analytically ! ! D69 D(15,18,22,9) 128.5266 calculate D2E/DX2 analytically ! ! D70 D(15,18,22,20) 0.0 calculate D2E/DX2 analytically ! ! D71 D(15,18,22,23) -119.5478 calculate D2E/DX2 analytically ! ! D72 D(19,18,22,3) -74.7393 calculate D2E/DX2 analytically ! ! D73 D(19,18,22,9) -51.4723 calculate D2E/DX2 analytically ! ! D74 D(19,18,22,20) -179.9989 calculate D2E/DX2 analytically ! ! D75 D(19,18,22,23) 60.4532 calculate D2E/DX2 analytically ! ! D76 D(2,20,22,3) 1.738 calculate D2E/DX2 analytically ! ! D77 D(2,20,22,9) 2.5079 calculate D2E/DX2 analytically ! ! D78 D(2,20,22,18) 107.4455 calculate D2E/DX2 analytically ! ! D79 D(2,20,22,23) -133.2691 calculate D2E/DX2 analytically ! ! D80 D(10,20,22,3) 2.4905 calculate D2E/DX2 analytically ! ! D81 D(10,20,22,9) 3.2604 calculate D2E/DX2 analytically ! ! D82 D(10,20,22,18) 108.198 calculate D2E/DX2 analytically ! ! D83 D(10,20,22,23) -132.5166 calculate D2E/DX2 analytically ! ! D84 D(16,20,22,3) -105.7074 calculate D2E/DX2 analytically ! ! D85 D(16,20,22,9) -104.9376 calculate D2E/DX2 analytically ! ! D86 D(16,20,22,18) 0.0 calculate D2E/DX2 analytically ! ! D87 D(16,20,22,23) 119.2854 calculate D2E/DX2 analytically ! ! D88 D(21,20,22,3) 133.4619 calculate D2E/DX2 analytically ! ! D89 D(21,20,22,9) 134.2317 calculate D2E/DX2 analytically ! ! D90 D(21,20,22,18) -120.8307 calculate D2E/DX2 analytically ! ! D91 D(21,20,22,23) -1.5453 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.384250 -0.795040 0.408571 2 6 0 0.141983 -0.795040 0.408571 3 6 0 -0.728523 1.613091 0.408571 4 6 0 -1.901988 0.637202 0.409352 5 1 0 -1.757542 -1.341737 -0.494632 6 1 0 -1.757574 -1.342724 1.311158 7 1 0 -2.539695 0.819424 -0.492932 8 1 0 -2.538099 0.819011 1.312849 9 1 0 -1.109611 2.667346 0.408603 10 1 0 0.523059 -1.849291 0.408573 11 6 0 0.123408 1.369347 1.651219 12 1 0 -0.490554 1.560107 2.568089 13 6 0 0.640599 -0.063095 1.651546 14 1 0 0.289276 -0.601933 2.568183 15 8 0 2.828065 1.723155 -0.624583 16 6 0 2.534453 0.344841 -0.869540 17 8 0 3.358338 -0.551252 -0.712898 18 6 0 1.681438 2.535708 -0.890976 19 8 0 1.681514 3.755473 -0.755036 20 6 0 1.087140 0.221404 -1.333813 21 1 0 1.006551 -0.179772 -2.322480 22 6 0 0.534747 1.640156 -1.347695 23 1 0 0.223416 1.913098 -2.334344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.495811 2.560640 0.000000 4 C 1.522948 2.495824 1.526231 0.000000 5 H 1.119821 2.173212 3.256634 2.180425 0.000000 6 H 1.119818 2.173232 3.257369 2.180417 1.805790 7 H 2.180425 3.257391 2.173237 1.119818 2.298344 8 H 2.180424 3.256642 2.173211 1.119821 2.923198 9 H 3.473261 3.681658 1.121018 2.179300 4.160336 10 H 2.179283 1.121010 3.681650 3.473255 2.504901 11 C 2.915781 2.495815 1.526228 2.486061 3.936067 12 H 3.317970 3.257351 2.173236 2.739351 4.405249 13 C 2.486110 1.526220 2.495813 2.915169 3.462959 14 H 2.738960 2.173226 3.256712 3.316270 3.757341 15 O 5.015209 3.824102 3.705245 4.962028 5.517087 16 C 4.276579 2.942246 3.726800 4.626343 4.626697 17 O 4.879474 3.414977 4.758625 5.508439 5.181191 18 C 4.709687 3.892637 2.889283 4.258653 5.197908 19 O 5.608927 4.942803 3.428128 4.890899 6.154386 20 C 3.190114 2.227640 2.875643 3.485168 3.352588 21 H 3.681457 2.929961 3.699119 4.073076 3.511609 22 C 3.563313 3.028021 2.163574 3.167145 3.856681 23 H 4.176384 3.855415 2.918865 3.697718 4.231156 6 7 8 9 10 6 H 0.000000 7 H 2.922557 0.000000 8 H 2.298330 1.805782 0.000000 9 H 4.161144 2.504540 2.504911 0.000000 10 H 2.504507 4.161155 4.160317 4.802668 0.000000 11 C 3.317991 3.462935 2.738792 2.179273 3.473258 12 H 3.407586 3.757318 2.513422 2.504514 4.161119 13 C 2.739443 3.935975 3.316165 3.473248 2.179287 14 H 2.513658 4.403834 3.404261 4.160391 2.504890 15 O 5.845922 5.444898 5.776404 4.179027 4.375253 16 C 5.101452 5.110190 5.542422 4.506315 3.239367 17 O 5.558398 6.059202 6.383513 5.619582 3.313821 18 C 5.631912 4.574061 5.060473 3.081589 4.717932 19 O 6.487534 5.148561 5.541127 3.213791 5.840324 20 C 4.187453 3.770761 4.528168 3.720801 2.764394 21 H 4.711281 4.113575 5.174720 4.476945 3.237238 22 C 4.606713 3.294907 4.146704 2.616030 3.906514 23 H 5.273934 3.495955 4.703722 3.141593 4.665721 11 12 13 14 15 11 C 0.000000 12 H 1.119817 0.000000 13 C 1.522950 2.180446 0.000000 14 H 2.180431 2.298380 1.119820 0.000000 15 O 3.552411 4.607925 3.627184 4.695236 0.000000 16 C 3.635516 4.737598 3.179461 4.213685 1.430371 17 O 4.443256 5.480573 3.635244 4.493017 2.337074 18 C 3.201658 4.199343 3.781738 4.873263 1.430371 19 O 3.729793 4.536592 4.632127 5.654122 2.337074 20 C 3.340205 4.416569 3.031947 4.066945 2.406052 21 H 4.355456 5.402422 3.992545 4.960977 3.133992 22 C 3.039082 4.048581 3.450756 4.518995 2.406053 23 H 4.023727 4.966709 4.468411 5.510398 3.121467 16 17 18 19 20 16 C 0.000000 17 O 1.227317 0.000000 18 C 2.351167 3.517531 0.000000 19 O 3.517531 4.621839 1.227317 0.000000 20 C 1.524960 2.478079 2.430082 3.630139 0.000000 21 H 2.172727 2.873962 3.143009 4.289360 1.070000 22 C 2.430082 3.630139 1.524961 2.478081 1.522560 23 H 3.153723 4.304631 2.144011 2.831008 2.146837 21 22 23 21 H 0.000000 22 C 2.117769 0.000000 23 H 2.234624 1.070000 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.627533 0.629840 -0.586517 2 6 0 1.357282 1.262854 -0.025141 3 6 0 1.167161 -1.289430 0.055971 4 6 0 2.514776 -0.888139 -0.537561 5 1 0 2.781137 0.973380 -1.641214 6 1 0 3.510727 0.972449 0.010627 7 1 0 2.611969 -1.317534 -1.567204 8 1 0 3.339982 -1.318312 0.085322 9 1 0 1.083932 -2.406789 0.091514 10 1 0 1.440533 2.380204 -0.060657 11 6 0 1.052481 -0.715546 1.465537 12 1 0 1.861253 -1.144691 2.110293 13 6 0 1.166217 0.802387 1.417361 14 1 0 2.033413 1.146058 2.036925 15 8 0 -2.251908 0.086574 0.437313 16 6 0 -1.582963 1.219215 -0.124467 17 8 0 -1.865070 2.376153 0.172547 18 6 0 -1.713779 -1.128096 -0.092738 19 8 0 -2.122224 -2.238105 0.234920 20 6 0 -0.518988 0.731720 -1.102122 21 1 0 -0.698776 1.064332 -2.103094 22 6 0 -0.603701 -0.788343 -1.081576 23 1 0 -0.846666 -1.164835 -2.053235 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2027371 0.7534454 0.5847744 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.4025316044 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.164924552572 A.U. after 15 cycles Convg = 0.6523D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.08D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.77D-03 Max=2.24D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.73D-04 Max=5.71D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.32D-04 Max=1.82D-03 LinEq1: Iter= 4 NonCon= 69 RMS=3.33D-05 Max=4.94D-04 LinEq1: Iter= 5 NonCon= 45 RMS=7.31D-06 Max=1.18D-04 LinEq1: Iter= 6 NonCon= 5 RMS=1.88D-06 Max=3.28D-05 LinEq1: Iter= 7 NonCon= 0 RMS=3.59D-07 Max=2.81D-06 Linear equations converged to 1.000D-06 1.000D-05 after 7 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.50115 -1.42820 -1.42141 -1.36124 -1.20687 Alpha occ. eigenvalues -- -1.14084 -1.13764 -0.96649 -0.85685 -0.84600 Alpha occ. eigenvalues -- -0.81955 -0.79080 -0.66525 -0.65939 -0.63871 Alpha occ. eigenvalues -- -0.62976 -0.62114 -0.60179 -0.57550 -0.56190 Alpha occ. eigenvalues -- -0.54784 -0.52642 -0.52055 -0.51285 -0.49530 Alpha occ. eigenvalues -- -0.48029 -0.46866 -0.46200 -0.44827 -0.41794 Alpha occ. eigenvalues -- -0.41640 -0.40589 -0.35521 -0.35160 Alpha virt. eigenvalues -- -0.04270 -0.03256 -0.00763 0.04016 0.05551 Alpha virt. eigenvalues -- 0.05961 0.10375 0.10653 0.11012 0.11372 Alpha virt. eigenvalues -- 0.11528 0.12489 0.12605 0.12961 0.13409 Alpha virt. eigenvalues -- 0.13425 0.14002 0.14488 0.14611 0.14851 Alpha virt. eigenvalues -- 0.15175 0.15179 0.16129 0.16619 0.16903 Alpha virt. eigenvalues -- 0.20311 0.22881 0.23473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166136 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.019114 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.021081 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.162498 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.893174 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.899841 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.893206 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.899537 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.888466 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.883305 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.165291 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849352 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 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 C 4.165606 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.850727 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.260451 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.681558 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.260999 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.684342 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.261808 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.187049 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.862888 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.186282 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857290 Mulliken atomic charges: 1 1 C -0.166136 2 C -0.019114 3 C -0.021081 4 C -0.162498 5 H 0.106826 6 H 0.100159 7 H 0.106794 8 H 0.100463 9 H 0.111534 10 H 0.116695 11 C -0.165291 12 H 0.150648 13 C -0.165606 14 H 0.149273 15 O -0.260451 16 C 0.318442 17 O -0.260999 18 C 0.315658 19 O -0.261808 20 C -0.187049 21 H 0.137112 22 C -0.186282 23 H 0.142710 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040849 2 C 0.097581 3 C 0.090453 4 C 0.044759 11 C -0.014643 13 C -0.016333 15 O -0.260451 16 C 0.318442 17 O -0.260999 18 C 0.315658 19 O -0.261808 20 C -0.049937 22 C -0.043572 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.166136 2 C -0.019114 3 C -0.021081 4 C -0.162498 5 H 0.106826 6 H 0.100159 7 H 0.106794 8 H 0.100463 9 H 0.111534 10 H 0.116695 11 C -0.165291 12 H 0.150648 13 C -0.165606 14 H 0.149273 15 O -0.260451 16 C 0.318442 17 O -0.260999 18 C 0.315658 19 O -0.261808 20 C -0.187049 21 H 0.137112 22 C -0.186282 23 H 0.142710 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.040849 2 C 0.097581 3 C 0.090453 4 C 0.044759 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.014643 12 H 0.000000 13 C -0.016333 14 H 0.000000 15 O -0.260451 16 C 0.318442 17 O -0.260999 18 C 0.315658 19 O -0.261808 20 C -0.049937 21 H 0.000000 22 C -0.043572 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.0057 Y= -0.3739 Z= -2.5942 Tot= 7.4799 N-N= 4.554025316044D+02 E-N=-8.144183855318D+02 KE=-4.637744518977D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 90.682 5.673 115.349 15.106 -0.234 64.154 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017828651 0.017126586 -0.017868356 2 6 0.048801656 0.011215116 0.002472725 3 6 0.038423688 0.037207426 -0.002653227 4 6 0.024617816 -0.002291521 -0.018514604 5 1 0.000852759 -0.000306239 -0.000274401 6 1 0.002761776 -0.001277991 0.000771072 7 1 0.000431158 0.000740527 -0.000258923 8 1 0.001531935 0.002817867 0.000736428 9 1 0.008465303 -0.005534526 -0.011243445 10 1 0.004803858 0.011724365 -0.015423024 11 6 -0.016813301 -0.163575657 -0.038151975 12 1 0.030319092 0.023291079 -0.000733514 13 6 -0.118425590 0.113794328 -0.037803806 14 1 0.038431021 0.001553262 -0.000338371 15 8 -0.009411542 -0.003319746 -0.004013457 16 6 -0.031868582 0.006446014 -0.001530017 17 8 -0.003063575 0.030577018 0.001693879 18 6 -0.016307791 -0.026827418 0.001323837 19 8 0.018139974 -0.024542343 0.002144415 20 6 -0.011994248 0.026359383 0.073873735 21 1 -0.009753042 -0.031337034 -0.009908709 22 6 0.012849263 -0.036405393 0.085480795 23 1 -0.030620281 0.012564899 -0.009781059 ------------------------------------------------------------------- Cartesian Forces: Max 0.163575657 RMS 0.035967159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.111321213 RMS 0.016265417 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01287 -0.00344 0.00023 0.00207 0.00543 Eigenvalues --- 0.00710 0.01026 0.01385 0.01472 0.01615 Eigenvalues --- 0.01921 0.02027 0.02440 0.02549 0.02670 Eigenvalues --- 0.02792 0.03211 0.03314 0.03530 0.03580 Eigenvalues --- 0.03703 0.03918 0.04315 0.04461 0.04954 Eigenvalues --- 0.05220 0.05851 0.06937 0.07220 0.07448 Eigenvalues --- 0.07560 0.07621 0.08795 0.10273 0.10370 Eigenvalues --- 0.11138 0.11894 0.15070 0.16573 0.19861 Eigenvalues --- 0.23585 0.25106 0.25985 0.26283 0.26735 Eigenvalues --- 0.28024 0.29039 0.30881 0.31960 0.32212 Eigenvalues --- 0.32251 0.32335 0.33428 0.33526 0.35226 Eigenvalues --- 0.37083 0.38058 0.40277 0.40446 0.45429 Eigenvalues --- 0.48916 1.10522 1.11294 Eigenvectors required to have negative eigenvalues: R11 R7 R15 R14 D32 1 -0.56378 -0.53723 -0.34926 -0.30463 0.08450 D31 D33 D43 D78 D90 1 0.08174 0.08075 -0.07591 0.07155 0.06810 RFO step: Lambda0=6.610173657D-02 Lambda=-1.31076609D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.278 Iteration 1 RMS(Cart)= 0.02583476 RMS(Int)= 0.00080424 Iteration 2 RMS(Cart)= 0.00078234 RMS(Int)= 0.00034416 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00034416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 -0.02233 0.00000 -0.01278 -0.01301 2.87115 R2 2.87795 -0.00411 0.00000 0.00331 0.00339 2.88134 R3 2.11616 0.00009 0.00000 -0.00007 -0.00007 2.11609 R4 2.11615 0.00033 0.00000 0.00160 0.00160 2.11774 R5 2.11840 0.00957 0.00000 0.00158 0.00169 2.12009 R6 2.88414 -0.03957 0.00000 -0.03159 -0.03156 2.85257 R7 4.20963 -0.05553 0.00000 0.02782 0.02806 4.23769 R8 2.88416 -0.02316 0.00000 -0.02175 -0.02147 2.86269 R9 2.11842 0.00537 0.00000 -0.00843 -0.00855 2.10987 R10 2.88415 -0.03971 0.00000 -0.03963 -0.03946 2.84469 R11 4.08856 -0.05561 0.00000 0.20296 0.20231 4.29087 R12 2.11615 0.00008 0.00000 0.00036 0.00036 2.11651 R13 2.11615 0.00018 0.00000 0.00204 0.00204 2.11820 R14 4.94358 -0.03047 0.00000 0.12426 0.12466 5.06824 R15 5.22395 -0.03437 0.00000 0.00059 0.00041 5.22436 R16 2.11615 -0.01326 0.00000 -0.00549 -0.00549 2.11066 R17 2.87796 -0.11132 0.00000 -0.07992 -0.07966 2.79830 R18 2.11615 -0.01308 0.00000 -0.00622 -0.00622 2.10993 R19 2.70301 -0.04013 0.00000 -0.01659 -0.01684 2.68617 R20 2.70301 -0.04061 0.00000 -0.01106 -0.01114 2.69187 R21 2.31929 -0.02417 0.00000 -0.00314 -0.00314 2.31615 R22 2.88176 -0.02282 0.00000 -0.01234 -0.01243 2.86933 R23 2.31929 -0.02415 0.00000 -0.00299 -0.00299 2.31630 R24 2.88176 -0.02069 0.00000 -0.02118 -0.02098 2.86078 R25 2.02201 0.02164 0.00000 0.01129 0.01129 2.03330 R26 2.87722 -0.03500 0.00000 -0.03366 -0.03378 2.84344 R27 2.02201 0.02113 0.00000 0.00908 0.00908 2.03108 A1 1.91767 -0.00367 0.00000 0.00596 0.00551 1.92318 A2 1.91065 0.00063 0.00000 0.00114 0.00122 1.91187 A3 1.91068 -0.00084 0.00000 -0.00619 -0.00605 1.90463 A4 1.92433 0.00888 0.00000 0.00550 0.00563 1.92996 A5 1.92432 -0.00465 0.00000 -0.00711 -0.00700 1.91732 A6 1.87569 -0.00026 0.00000 0.00051 0.00046 1.87615 A7 1.91765 0.00081 0.00000 0.00806 0.00809 1.92574 A8 1.90361 0.00077 0.00000 0.01097 0.01030 1.91390 A9 2.00897 -0.00674 0.00000 -0.00609 -0.00604 2.00293 A10 1.91767 0.00732 0.00000 0.01445 0.01426 1.93193 A11 1.85414 -0.00822 0.00000 -0.01138 -0.01080 1.84334 A12 1.91767 -0.00021 0.00000 0.03450 0.03315 1.95082 A13 1.90355 0.00182 0.00000 0.02545 0.02417 1.92771 A14 2.04580 -0.00807 0.00000 -0.03590 -0.03555 2.01025 A15 1.91763 0.00609 0.00000 0.03571 0.03390 1.95154 A16 1.91452 -0.00807 0.00000 -0.02643 -0.02641 1.88811 A17 1.91766 -0.00465 0.00000 -0.00007 0.00001 1.91767 A18 1.92433 0.00921 0.00000 0.00527 0.00517 1.92950 A19 1.92433 -0.00439 0.00000 -0.00376 -0.00374 1.92059 A20 1.91069 0.00118 0.00000 0.00438 0.00435 1.91504 A21 1.91065 -0.00087 0.00000 -0.00521 -0.00526 1.90540 A22 1.87568 -0.00039 0.00000 -0.00064 -0.00061 1.87507 A23 1.91069 0.01290 0.00000 0.01797 0.01732 1.92802 A24 1.91766 0.01757 0.00000 0.01938 0.01962 1.93728 A25 1.92436 -0.00226 0.00000 0.01524 0.01427 1.93863 A26 1.91767 0.01787 0.00000 0.02178 0.02168 1.93935 A27 1.91069 0.01365 0.00000 0.02462 0.02379 1.93448 A28 1.92433 -0.00269 0.00000 0.01419 0.01299 1.93732 A29 1.92938 -0.01421 0.00000 -0.01116 -0.01130 1.91808 A30 2.14587 -0.02935 0.00000 -0.02195 -0.02190 2.12397 A31 1.90176 0.01453 0.00000 0.00518 0.00507 1.90683 A32 2.23555 0.01482 0.00000 0.01677 0.01683 2.25238 A33 2.14587 -0.02907 0.00000 -0.02596 -0.02613 2.11974 A34 1.90176 0.01462 0.00000 0.00494 0.00528 1.90704 A35 2.23555 0.01445 0.00000 0.02101 0.02084 2.25639 A36 1.77367 0.00058 0.00000 -0.01958 -0.01978 1.75389 A37 2.11727 -0.00960 0.00000 -0.03074 -0.03082 2.08646 A38 1.85290 0.00049 0.00000 0.02252 0.02243 1.87533 A39 1.63324 -0.00194 0.00000 -0.01513 -0.01518 1.61806 A40 1.86103 -0.01182 0.00000 -0.03964 -0.03962 1.82141 A41 2.25197 0.00447 0.00000 0.02467 0.02455 2.27652 A42 1.96399 0.00208 0.00000 0.01284 0.01227 1.97626 A43 1.84594 -0.00678 0.00000 -0.00153 -0.00113 1.84480 A44 1.88980 0.01227 0.00000 0.01833 0.01838 1.90818 A45 1.77550 0.00000 0.00000 -0.03134 -0.03138 1.74412 A46 1.76479 0.00427 0.00000 -0.02420 -0.02447 1.74032 A47 2.19175 -0.01094 0.00000 -0.00214 -0.00184 2.18991 A48 1.61180 -0.00209 0.00000 -0.02753 -0.02800 1.58380 A49 2.19914 0.00731 0.00000 -0.03516 -0.03560 2.16355 A50 1.91348 -0.01241 0.00000 0.00729 0.00776 1.92123 A51 1.84594 -0.00816 0.00000 0.00256 0.00200 1.84793 A52 1.92320 0.00423 0.00000 0.02222 0.02169 1.94489 A53 1.93015 0.00941 0.00000 0.02837 0.02831 1.95846 D1 3.14105 -0.00996 0.00000 -0.00685 -0.00687 3.13417 D2 1.03806 -0.01992 0.00000 -0.03637 -0.03629 1.00176 D3 -1.04324 -0.00549 0.00000 -0.02574 -0.02591 -1.06915 D4 -1.02650 -0.00090 0.00000 0.00445 0.00442 -1.02208 D5 -3.12949 -0.01086 0.00000 -0.02507 -0.02500 3.12870 D6 1.07240 0.00358 0.00000 -0.01444 -0.01461 1.05778 D7 1.02539 -0.00135 0.00000 0.00212 0.00216 1.02756 D8 -1.07759 -0.01131 0.00000 -0.02740 -0.02726 -1.10485 D9 3.12429 0.00313 0.00000 -0.01677 -0.01687 3.10742 D10 0.00091 -0.00032 0.00000 -0.00422 -0.00420 -0.00328 D11 2.10837 0.00405 0.00000 0.00456 0.00457 2.11294 D12 -2.10649 0.00656 0.00000 0.00471 0.00469 -2.10180 D13 -2.10650 -0.00442 0.00000 -0.01300 -0.01297 -2.11947 D14 0.00096 -0.00005 0.00000 -0.00422 -0.00420 -0.00324 D15 2.06928 0.00246 0.00000 -0.00407 -0.00408 2.06520 D16 2.10836 -0.00671 0.00000 -0.01263 -0.01266 2.09570 D17 -2.06737 -0.00235 0.00000 -0.00385 -0.00389 -2.07126 D18 0.00095 0.00017 0.00000 -0.00370 -0.00376 -0.00281 D19 -1.03907 0.00648 0.00000 0.02073 0.02093 -1.01813 D20 1.07660 0.02315 0.00000 0.06776 0.06810 1.14470 D21 3.14114 0.00051 0.00000 -0.00486 -0.00481 3.13634 D22 -1.02637 0.01719 0.00000 0.04216 0.04235 -0.98402 D23 1.13606 -0.00634 0.00000 0.01278 0.01294 1.14900 D24 -3.03145 0.01033 0.00000 0.05980 0.06010 -2.97135 D25 2.91157 0.00139 0.00000 -0.00544 -0.00585 2.90572 D26 -1.17845 -0.00188 0.00000 -0.02674 -0.02649 -1.20494 D27 0.98490 0.00840 0.00000 -0.00360 -0.00399 0.98091 D28 0.80303 0.01049 0.00000 -0.00738 -0.00745 0.79558 D29 2.99620 0.00721 0.00000 -0.02867 -0.02809 2.96811 D30 -1.12364 0.01750 0.00000 -0.00553 -0.00559 -1.12923 D31 3.14108 0.01163 0.00000 -0.04039 -0.04089 3.10018 D32 1.02541 0.00243 0.00000 -0.04965 -0.05011 0.97530 D33 -1.02647 0.00272 0.00000 -0.04840 -0.04882 -1.07530 D34 -1.03919 0.02011 0.00000 0.04049 0.04084 -0.99836 D35 3.12833 0.01091 0.00000 0.03122 0.03162 -3.12324 D36 1.07644 0.01119 0.00000 0.03248 0.03290 1.10935 D37 1.14871 0.00425 0.00000 -0.00184 -0.00194 1.14676 D38 -0.96696 -0.00495 0.00000 -0.01111 -0.01116 -0.97812 D39 -3.01885 -0.00466 0.00000 -0.00985 -0.00988 -3.02872 D40 -1.07751 -0.02323 0.00000 -0.07703 -0.07774 -1.15526 D41 1.03819 -0.00669 0.00000 -0.03446 -0.03503 1.00316 D42 1.02542 -0.01863 0.00000 0.00311 0.00356 1.02898 D43 3.14112 -0.00208 0.00000 0.04568 0.04627 -3.09579 D44 2.94344 -0.00811 0.00000 -0.02986 -0.03028 2.91315 D45 -1.22405 0.00843 0.00000 0.01270 0.01243 -1.21162 D46 -2.98840 0.00030 0.00000 -0.00540 -0.00603 -2.99443 D47 -1.08810 -0.00712 0.00000 -0.01836 -0.01847 -1.10658 D48 1.10288 0.00256 0.00000 -0.00374 -0.00401 1.09887 D49 -0.80597 -0.01073 0.00000 -0.02220 -0.02237 -0.82834 D50 1.09432 -0.01815 0.00000 -0.03516 -0.03481 1.05951 D51 -2.99788 -0.00847 0.00000 -0.02054 -0.02035 -3.01823 D52 0.00078 0.00069 0.00000 0.01360 0.01340 0.01418 D53 -2.10668 -0.02608 0.00000 -0.04013 -0.04035 -2.14703 D54 2.10826 0.02660 0.00000 0.05819 0.05826 2.16652 D55 0.00080 -0.00017 0.00000 0.00446 0.00451 0.00531 D56 -3.14157 0.00223 0.00000 0.00328 0.00334 -3.13824 D57 0.00000 0.00181 0.00000 0.00119 0.00129 0.00129 D58 3.14157 -0.00093 0.00000 -0.01446 -0.01440 3.12718 D59 0.00000 -0.00130 0.00000 -0.00855 -0.00863 -0.00863 D60 -1.93198 -0.00011 0.00000 -0.01007 -0.01006 -1.94205 D61 -2.30938 -0.00329 0.00000 -0.01329 -0.01335 -2.32273 D62 2.05996 0.01020 0.00000 0.03471 0.03496 2.09492 D63 0.00000 -0.00157 0.00000 0.00653 0.00648 0.00647 D64 1.20959 -0.00056 0.00000 -0.01229 -0.01231 1.19728 D65 0.83219 -0.00375 0.00000 -0.01551 -0.01560 0.81660 D66 -1.08165 0.00975 0.00000 0.03249 0.03271 -1.04893 D67 3.14157 -0.00203 0.00000 0.00431 0.00423 -3.13738 D68 1.83713 0.00248 0.00000 -0.02402 -0.02402 1.81310 D69 2.24321 0.00504 0.00000 -0.03564 -0.03567 2.20754 D70 0.00000 0.00027 0.00000 0.01230 0.01241 0.01241 D71 -2.08650 -0.00844 0.00000 -0.03484 -0.03508 -2.12158 D72 -1.30445 0.00210 0.00000 -0.01772 -0.01767 -1.32211 D73 -0.89836 0.00465 0.00000 -0.02934 -0.02931 -0.92768 D74 -3.14157 -0.00012 0.00000 0.01860 0.01877 -3.12280 D75 1.05511 -0.00883 0.00000 -0.02853 -0.02872 1.02639 D76 0.03033 -0.00022 0.00000 0.01668 0.01649 0.04683 D77 0.04377 0.00493 0.00000 0.02675 0.02632 0.07009 D78 1.87528 -0.00105 0.00000 -0.02479 -0.02496 1.85032 D79 -2.32598 0.00423 0.00000 0.01842 0.01842 -2.30757 D80 0.04347 -0.00502 0.00000 0.02151 0.02157 0.06504 D81 0.05690 0.00013 0.00000 0.03157 0.03140 0.08830 D82 1.88841 -0.00585 0.00000 -0.01996 -0.01989 1.86852 D83 -2.31285 -0.00057 0.00000 0.02325 0.02349 -2.28936 D84 -1.84494 0.00160 0.00000 0.03031 0.03030 -1.81464 D85 -1.83151 0.00675 0.00000 0.04038 0.04013 -1.79137 D86 0.00000 0.00077 0.00000 -0.01116 -0.01115 -0.01115 D87 2.08192 0.00605 0.00000 0.03205 0.03223 2.11415 D88 2.32935 -0.00355 0.00000 0.00639 0.00648 2.33583 D89 2.34279 0.00160 0.00000 0.01646 0.01631 2.35909 D90 -2.10889 -0.00438 0.00000 -0.03507 -0.03498 -2.14387 D91 -0.02697 0.00090 0.00000 0.00814 0.00841 -0.01856 Item Value Threshold Converged? Maximum Force 0.111321 0.000450 NO RMS Force 0.016265 0.000300 NO Maximum Displacement 0.125481 0.001800 NO RMS Displacement 0.025950 0.001200 NO Predicted change in Energy=-1.658897D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.388203 -0.790883 0.393019 2 6 0 0.131053 -0.789524 0.409713 3 6 0 -0.757906 1.615076 0.457879 4 6 0 -1.916035 0.639349 0.418895 5 1 0 -1.752285 -1.328340 -0.519397 6 1 0 -1.764757 -1.351790 1.287151 7 1 0 -2.549924 0.840891 -0.482210 8 1 0 -2.559214 0.795131 1.323591 9 1 0 -1.108311 2.674907 0.434689 10 1 0 0.522045 -1.841030 0.398530 11 6 0 0.119925 1.342083 1.649916 12 1 0 -0.431038 1.555538 2.597741 13 6 0 0.624843 -0.049818 1.629404 14 1 0 0.342497 -0.591704 2.563896 15 8 0 2.812836 1.724761 -0.607245 16 6 0 2.517122 0.354693 -0.843915 17 8 0 3.345933 -0.526402 -0.646496 18 6 0 1.675678 2.526122 -0.913557 19 8 0 1.693713 3.743329 -0.770366 20 6 0 1.088633 0.229804 -1.343220 21 1 0 1.017875 -0.216074 -2.319903 22 6 0 0.551801 1.634441 -1.396858 23 1 0 0.229871 1.908917 -2.384901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519348 0.000000 3 C 2.487995 2.564112 0.000000 4 C 1.524742 2.496463 1.514869 0.000000 5 H 1.119786 2.168071 3.256924 2.186094 0.000000 6 H 1.120662 2.163362 3.240947 2.177473 1.806744 7 H 2.185934 3.262118 2.166669 1.120011 2.311531 8 H 2.180063 3.253282 2.160203 1.120902 2.925213 9 H 3.477323 3.679528 1.116496 2.190015 4.165449 10 H 2.179882 1.121902 3.685982 3.478064 2.505598 11 C 2.898928 2.466167 1.505345 2.480803 3.916919 12 H 3.358967 3.256183 2.165502 2.791414 4.447359 13 C 2.475920 1.509517 2.460963 2.897645 3.450030 14 H 2.783469 2.173556 3.242849 3.349251 3.799664 15 O 4.997771 3.814157 3.727830 4.959164 5.492674 16 C 4.253694 2.928164 3.742865 4.618289 4.600625 17 O 4.854130 3.394152 4.758893 5.493845 5.162469 18 C 4.700747 3.889784 2.938226 4.270333 5.173313 19 O 5.604529 4.937738 3.471093 4.907069 6.136752 20 C 3.192341 2.242491 2.927907 3.507250 3.343248 21 H 3.671452 2.926791 3.771284 4.103729 3.486079 22 C 3.584616 3.052268 2.270629 3.221395 3.854455 23 H 4.198085 3.886028 3.023812 3.752064 4.229524 6 7 8 9 10 6 H 0.000000 7 H 2.924889 0.000000 8 H 2.289489 1.806404 0.000000 9 H 4.167961 2.506504 2.535512 0.000000 10 H 2.501693 4.171978 4.159236 4.801360 0.000000 11 C 3.307655 3.453295 2.753803 2.182145 3.443818 12 H 3.456734 3.806113 2.594381 2.527940 4.157111 13 C 2.742710 3.915536 3.308426 3.443151 2.175790 14 H 2.578435 4.438151 3.446969 4.160422 2.506365 15 O 5.831660 5.436548 5.783706 4.166989 4.355935 16 C 5.078190 5.103153 5.537261 4.490209 3.216396 17 O 5.526247 6.054552 6.363839 5.590852 3.285524 18 C 5.631866 4.569658 5.092688 3.096853 4.703664 19 O 6.492660 5.149333 5.582465 3.231876 5.824448 20 C 4.190719 3.788649 4.553928 3.737118 2.764610 21 H 4.695076 4.150118 5.205108 4.523960 3.205652 22 C 4.635507 3.329714 4.217072 2.681996 3.911931 23 H 5.300445 3.533860 4.772046 3.213651 4.679204 11 12 13 14 15 11 C 0.000000 12 H 1.116913 0.000000 13 C 1.480794 2.151681 0.000000 14 H 2.150449 2.282575 1.116528 0.000000 15 O 3.534542 4.563254 3.597087 4.639474 0.000000 16 C 3.597316 4.688142 3.140327 4.151848 1.421459 17 O 4.378569 5.396763 3.579271 4.396761 2.313755 18 C 3.223928 4.208266 3.769134 4.857045 1.424478 19 O 3.755071 4.543693 4.614038 5.633436 2.313799 20 C 3.336828 4.426979 3.021553 4.061668 2.397798 21 H 4.358168 5.424130 3.972297 4.944566 3.149908 22 C 3.091088 4.114489 3.464149 4.548308 2.396649 23 H 4.075921 5.038690 4.484115 5.545843 3.140969 16 17 18 19 20 16 C 0.000000 17 O 1.225655 0.000000 18 C 2.329803 3.489839 0.000000 19 O 3.488017 4.579932 1.225734 0.000000 20 C 1.518382 2.480458 2.408798 3.610976 0.000000 21 H 2.179921 2.883825 3.151214 4.305194 1.075976 22 C 2.409562 3.611019 1.513860 2.478682 1.504683 23 H 3.165717 4.320031 2.153172 2.848618 2.154528 21 22 23 21 H 0.000000 22 C 2.119822 0.000000 23 H 2.267325 1.074804 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 2.620686 0.610533 -0.606646 2 6 0 1.363562 1.251631 -0.043575 3 6 0 1.200791 -1.302697 0.109989 4 6 0 2.521999 -0.908400 -0.517518 5 1 0 2.762426 0.934067 -1.669264 6 1 0 3.508309 0.969115 -0.024042 7 1 0 2.609487 -1.368483 -1.534913 8 1 0 3.360972 -1.311880 0.106782 9 1 0 1.076755 -2.411489 0.151928 10 1 0 1.436834 2.369671 -0.100868 11 6 0 1.054834 -0.671685 1.468879 12 1 0 1.812373 -1.087996 2.176209 13 6 0 1.160046 0.802883 1.383256 14 1 0 1.978274 1.184473 2.040163 15 8 0 -2.238794 0.095930 0.441374 16 6 0 -1.563123 1.210022 -0.126792 17 8 0 -1.835316 2.360890 0.195147 18 6 0 -1.723441 -1.114162 -0.105640 19 8 0 -2.147236 -2.208084 0.249543 20 6 0 -0.528230 0.714140 -1.121067 21 1 0 -0.691336 1.077986 -2.120434 22 6 0 -0.641606 -0.786242 -1.112553 23 1 0 -0.876430 -1.181479 -2.084072 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2125359 0.7519364 0.5879525 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.9721235445 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.148416183620 A.U. after 15 cycles Convg = 0.3371D-08 -V/T = 1.0032 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 0.014008753 0.016368357 -0.017150463 2 6 0.048757763 0.005811360 -0.003238961 3 6 0.035548793 0.037805506 -0.007519234 4 6 0.021485707 -0.003797465 -0.018047410 5 1 0.000449057 0.000207229 -0.000333787 6 1 0.002381766 -0.001490401 0.000530173 7 1 0.000414744 0.000207123 -0.000285490 8 1 0.001076498 0.002632727 0.000639816 9 1 0.007209010 -0.004840102 -0.010520110 10 1 0.004024630 0.012179935 -0.014502510 11 6 -0.019708418 -0.139713482 -0.031040332 12 1 0.028420257 0.024588390 -0.000942851 13 6 -0.105341358 0.094002934 -0.028168280 14 1 0.037937855 -0.000546389 -0.000766821 15 8 -0.006315539 -0.002124427 -0.002441295 16 6 -0.026548033 0.002740027 -0.001287215 17 8 -0.001207533 0.023837491 0.001037653 18 6 -0.015448948 -0.020317743 0.001770543 19 8 0.014837553 -0.018332145 0.002165937 20 6 -0.013219796 0.019411360 0.063789658 21 1 -0.009262423 -0.028921292 -0.005047601 22 6 0.009062001 -0.030562783 0.077280601 23 1 -0.028562336 0.010853789 -0.005922020 ------------------------------------------------------------------- Cartesian Forces: Max 0.139713482 RMS 0.031355271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.087203833 RMS 0.013727943 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 --- -0.01612 -0.00365 0.00023 0.00207 0.00543 Eigenvalues --- 0.00710 0.01025 0.01394 0.01471 0.01614 Eigenvalues --- 0.01932 0.02026 0.02438 0.02559 0.02650 Eigenvalues --- 0.02791 0.03215 0.03313 0.03528 0.03580 Eigenvalues --- 0.03706 0.03917 0.04315 0.04462 0.04951 Eigenvalues --- 0.05240 0.05850 0.06927 0.07219 0.07407 Eigenvalues --- 0.07554 0.07614 0.08793 0.10267 0.10355 Eigenvalues --- 0.11133 0.11891 0.15076 0.16563 0.19868 Eigenvalues --- 0.23854 0.25102 0.25985 0.26347 0.26731 Eigenvalues --- 0.28023 0.29037 0.30878 0.31960 0.32217 Eigenvalues --- 0.32251 0.32335 0.33426 0.33522 0.35299 Eigenvalues --- 0.37083 0.38059 0.40291 0.40446 0.45462 Eigenvalues --- 0.49006 1.10522 1.11299 Eigenvectors required to have negative eigenvalues: R11 R7 R14 R15 D32 1 0.60080 0.47986 0.33462 0.29834 -0.10317 D31 D33 D43 A49 D90 1 -0.10114 -0.09853 0.09045 -0.07409 -0.07259 RFO step: Lambda0=5.957191539D-02 Lambda=-1.11317651D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.296 Iteration 1 RMS(Cart)= 0.02919649 RMS(Int)= 0.00094907 Iteration 2 RMS(Cart)= 0.00093921 RMS(Int)= 0.00041987 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00041987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87115 -0.01701 0.00000 -0.01086 -0.01114 2.86001 R2 2.88134 -0.00217 0.00000 0.00316 0.00332 2.88466 R3 2.11609 0.00003 0.00000 -0.00010 -0.00010 2.11598 R4 2.11774 0.00037 0.00000 0.00159 0.00159 2.11933 R5 2.12009 0.00766 0.00000 0.00148 0.00162 2.12171 R6 2.85257 -0.03091 0.00000 -0.02963 -0.02965 2.82292 R7 4.23769 -0.05187 0.00000 -0.00740 -0.00719 4.23050 R8 2.86269 -0.01764 0.00000 -0.02004 -0.01965 2.84304 R9 2.10987 0.00470 0.00000 -0.00853 -0.00869 2.10118 R10 2.84469 -0.03075 0.00000 -0.03814 -0.03788 2.80681 R11 4.29087 -0.05213 0.00000 0.20082 0.20002 4.49089 R12 2.11651 0.00003 0.00000 0.00044 0.00044 2.11695 R13 2.11820 0.00026 0.00000 0.00221 0.00221 2.12041 R14 5.06824 -0.02841 0.00000 0.12673 0.12729 5.19552 R15 5.22436 -0.03282 0.00000 -0.02930 -0.02952 5.19483 R16 2.11066 -0.01012 0.00000 -0.00562 -0.00562 2.10505 R17 2.79830 -0.08720 0.00000 -0.05791 -0.05762 2.74067 R18 2.10993 -0.00997 0.00000 -0.00639 -0.00639 2.10355 R19 2.68617 -0.03060 0.00000 -0.01358 -0.01383 2.67234 R20 2.69187 -0.03115 0.00000 -0.00695 -0.00703 2.68485 R21 2.31615 -0.01779 0.00000 -0.00233 -0.00233 2.31382 R22 2.86933 -0.01767 0.00000 -0.00942 -0.00951 2.85981 R23 2.31630 -0.01773 0.00000 -0.00209 -0.00209 2.31421 R24 2.86078 -0.01595 0.00000 -0.01987 -0.01967 2.84111 R25 2.03330 0.01718 0.00000 0.00993 0.00993 2.04323 R26 2.84344 -0.02707 0.00000 -0.03261 -0.03283 2.81061 R27 2.03108 0.01677 0.00000 0.00759 0.00759 2.03868 A1 1.92318 -0.00241 0.00000 0.00777 0.00728 1.93046 A2 1.91187 0.00051 0.00000 0.00084 0.00097 1.91283 A3 1.90463 -0.00102 0.00000 -0.00679 -0.00666 1.89797 A4 1.92996 0.00715 0.00000 0.00443 0.00455 1.93451 A5 1.91732 -0.00413 0.00000 -0.00724 -0.00711 1.91021 A6 1.87615 -0.00011 0.00000 0.00063 0.00056 1.87671 A7 1.92574 0.00160 0.00000 0.00731 0.00750 1.93325 A8 1.91390 0.00062 0.00000 0.01125 0.01044 1.92435 A9 2.00293 -0.00776 0.00000 -0.00827 -0.00826 1.99467 A10 1.93193 0.00588 0.00000 0.01176 0.01154 1.94347 A11 1.84334 -0.00621 0.00000 -0.00860 -0.00788 1.83545 A12 1.95082 0.00059 0.00000 0.03539 0.03374 1.98456 A13 1.92771 0.00138 0.00000 0.02689 0.02513 1.95284 A14 2.01025 -0.00901 0.00000 -0.04429 -0.04382 1.96643 A15 1.95154 0.00498 0.00000 0.03480 0.03265 1.98419 A16 1.88811 -0.00676 0.00000 -0.02938 -0.02933 1.85878 A17 1.91767 -0.00330 0.00000 0.00213 0.00236 1.92003 A18 1.92950 0.00742 0.00000 0.00388 0.00376 1.93326 A19 1.92059 -0.00386 0.00000 -0.00348 -0.00352 1.91706 A20 1.91504 0.00109 0.00000 0.00428 0.00416 1.91920 A21 1.90540 -0.00112 0.00000 -0.00631 -0.00636 1.89903 A22 1.87507 -0.00023 0.00000 -0.00068 -0.00063 1.87444 A23 1.92802 0.01102 0.00000 0.02150 0.02069 1.94871 A24 1.93728 0.01496 0.00000 0.01806 0.01841 1.95569 A25 1.93863 -0.00121 0.00000 0.01715 0.01592 1.95455 A26 1.93935 0.01510 0.00000 0.02002 0.01983 1.95917 A27 1.93448 0.01163 0.00000 0.02863 0.02761 1.96209 A28 1.93732 -0.00178 0.00000 0.01535 0.01394 1.95127 A29 1.91808 -0.01125 0.00000 -0.00995 -0.01011 1.90798 A30 2.12397 -0.02413 0.00000 -0.01920 -0.01914 2.10483 A31 1.90683 0.01136 0.00000 0.00334 0.00322 1.91006 A32 2.25238 0.01277 0.00000 0.01585 0.01591 2.26829 A33 2.11974 -0.02385 0.00000 -0.02421 -0.02438 2.09536 A34 1.90704 0.01138 0.00000 0.00345 0.00378 1.91082 A35 2.25639 0.01247 0.00000 0.02072 0.02055 2.27694 A36 1.75389 0.00011 0.00000 -0.01993 -0.02017 1.73372 A37 2.08646 -0.00940 0.00000 -0.03864 -0.03869 2.04777 A38 1.87533 0.00102 0.00000 0.02791 0.02775 1.90307 A39 1.61806 -0.00229 0.00000 -0.01520 -0.01525 1.60281 A40 1.82141 -0.01137 0.00000 -0.04980 -0.04975 1.77166 A41 2.27652 0.00464 0.00000 0.03203 0.03187 2.30839 A42 1.97626 0.00180 0.00000 0.01294 0.01219 1.98845 A43 1.84480 -0.00527 0.00000 -0.00061 -0.00019 1.84461 A44 1.90818 0.01090 0.00000 0.02000 0.02012 1.92830 A45 1.74412 -0.00065 0.00000 -0.03369 -0.03367 1.71046 A46 1.74032 0.00427 0.00000 -0.02504 -0.02537 1.71495 A47 2.18991 -0.01023 0.00000 -0.00418 -0.00380 2.18611 A48 1.58380 -0.00276 0.00000 -0.03115 -0.03157 1.55223 A49 2.16355 0.00694 0.00000 -0.03653 -0.03699 2.12656 A50 1.92123 -0.01151 0.00000 0.00603 0.00656 1.92779 A51 1.84793 -0.00622 0.00000 0.00358 0.00301 1.85095 A52 1.94489 0.00372 0.00000 0.02312 0.02241 1.96730 A53 1.95846 0.00808 0.00000 0.02964 0.02947 1.98793 D1 3.13417 -0.00861 0.00000 -0.00973 -0.00979 3.12438 D2 1.00176 -0.01742 0.00000 -0.03670 -0.03658 0.96518 D3 -1.06915 -0.00479 0.00000 -0.02832 -0.02850 -1.09765 D4 -1.02208 -0.00093 0.00000 0.00136 0.00131 -1.02077 D5 3.12870 -0.00975 0.00000 -0.02560 -0.02548 3.10322 D6 1.05778 0.00289 0.00000 -0.01722 -0.01739 1.04039 D7 1.02756 -0.00136 0.00000 -0.00133 -0.00131 1.02625 D8 -1.10485 -0.01018 0.00000 -0.02830 -0.02810 -1.13295 D9 3.10742 0.00246 0.00000 -0.01991 -0.02001 3.08740 D10 -0.00328 -0.00037 0.00000 -0.00523 -0.00514 -0.00842 D11 2.11294 0.00365 0.00000 0.00404 0.00411 2.11706 D12 -2.10180 0.00554 0.00000 0.00343 0.00345 -2.09835 D13 -2.11947 -0.00410 0.00000 -0.01435 -0.01429 -2.13375 D14 -0.00324 -0.00009 0.00000 -0.00507 -0.00503 -0.00827 D15 2.06520 0.00181 0.00000 -0.00569 -0.00570 2.05951 D16 2.09570 -0.00578 0.00000 -0.01333 -0.01334 2.08237 D17 -2.07126 -0.00177 0.00000 -0.00406 -0.00408 -2.07534 D18 -0.00281 0.00012 0.00000 -0.00467 -0.00474 -0.00756 D19 -1.01813 0.00703 0.00000 0.02332 0.02349 -0.99464 D20 1.14470 0.02397 0.00000 0.07816 0.07853 1.22323 D21 3.13634 0.00074 0.00000 -0.00109 -0.00105 3.13529 D22 -0.98402 0.01768 0.00000 0.05375 0.05399 -0.93002 D23 1.14900 -0.00587 0.00000 0.01449 0.01461 1.16361 D24 -2.97135 0.01108 0.00000 0.06933 0.06965 -2.90170 D25 2.90572 0.00156 0.00000 -0.00729 -0.00785 2.89787 D26 -1.20494 -0.00177 0.00000 -0.03039 -0.03003 -1.23497 D27 0.98091 0.00696 0.00000 -0.00733 -0.00780 0.97311 D28 0.79558 0.00983 0.00000 -0.01036 -0.01050 0.78508 D29 2.96811 0.00650 0.00000 -0.03347 -0.03268 2.93543 D30 -1.12923 0.01523 0.00000 -0.01040 -0.01045 -1.13967 D31 3.10018 0.00990 0.00000 -0.04831 -0.04890 3.05128 D32 0.97530 0.00210 0.00000 -0.05729 -0.05785 0.91746 D33 -1.07530 0.00240 0.00000 -0.05524 -0.05575 -1.13105 D34 -0.99836 0.01787 0.00000 0.04342 0.04386 -0.95450 D35 -3.12324 0.01007 0.00000 0.03444 0.03491 -3.08833 D36 1.10935 0.01037 0.00000 0.03649 0.03701 1.14635 D37 1.14676 0.00322 0.00000 -0.00740 -0.00742 1.13934 D38 -0.97812 -0.00458 0.00000 -0.01637 -0.01637 -0.99449 D39 -3.02872 -0.00428 0.00000 -0.01432 -0.01427 -3.04300 D40 -1.15526 -0.02414 0.00000 -0.09096 -0.09177 -1.24703 D41 1.00316 -0.00732 0.00000 -0.04100 -0.04156 0.96159 D42 1.02898 -0.01865 0.00000 0.00114 0.00159 1.03057 D43 -3.09579 -0.00184 0.00000 0.05110 0.05179 -3.04400 D44 2.91315 -0.00882 0.00000 -0.03228 -0.03278 2.88037 D45 -1.21162 0.00799 0.00000 0.01768 0.01742 -1.19419 D46 -2.99443 -0.00016 0.00000 -0.00741 -0.00812 -3.00255 D47 -1.10658 -0.00577 0.00000 -0.01770 -0.01781 -1.12439 D48 1.09887 0.00258 0.00000 -0.00365 -0.00402 1.09485 D49 -0.82834 -0.01012 0.00000 -0.02691 -0.02691 -0.85525 D50 1.05951 -0.01574 0.00000 -0.03720 -0.03659 1.02292 D51 -3.01823 -0.00739 0.00000 -0.02315 -0.02280 -3.04103 D52 0.01418 0.00058 0.00000 0.01577 0.01545 0.02964 D53 -2.14703 -0.02404 0.00000 -0.04673 -0.04699 -2.19402 D54 2.16652 0.02458 0.00000 0.06855 0.06857 2.23509 D55 0.00531 -0.00005 0.00000 0.00605 0.00612 0.01143 D56 -3.13824 0.00153 0.00000 0.00127 0.00143 -3.13681 D57 0.00129 0.00128 0.00000 0.00019 0.00033 0.00162 D58 3.12718 -0.00028 0.00000 -0.01363 -0.01363 3.11354 D59 -0.00863 -0.00083 0.00000 -0.00827 -0.00840 -0.01703 D60 -1.94205 -0.00074 0.00000 -0.01470 -0.01460 -1.95664 D61 -2.32273 -0.00355 0.00000 -0.02027 -0.02029 -2.34302 D62 2.09492 0.00972 0.00000 0.03938 0.03970 2.13462 D63 0.00647 -0.00123 0.00000 0.00788 0.00781 0.01428 D64 1.19728 -0.00107 0.00000 -0.01594 -0.01589 1.18139 D65 0.81660 -0.00388 0.00000 -0.02151 -0.02158 0.79502 D66 -1.04893 0.00940 0.00000 0.03814 0.03841 -1.01052 D67 -3.13738 -0.00156 0.00000 0.00664 0.00652 -3.13087 D68 1.81310 0.00287 0.00000 -0.02407 -0.02414 1.78896 D69 2.20754 0.00507 0.00000 -0.03623 -0.03627 2.17127 D70 0.01241 0.00006 0.00000 0.01302 0.01316 0.02558 D71 -2.12158 -0.00800 0.00000 -0.03904 -0.03930 -2.16088 D72 -1.32211 0.00243 0.00000 -0.01797 -0.01799 -1.34010 D73 -0.92768 0.00462 0.00000 -0.03013 -0.03012 -0.95779 D74 -3.12280 -0.00039 0.00000 0.01912 0.01932 -3.10348 D75 1.02639 -0.00844 0.00000 -0.03293 -0.03314 0.99325 D76 0.04683 -0.00004 0.00000 0.01941 0.01918 0.06601 D77 0.07009 0.00435 0.00000 0.02906 0.02858 0.09868 D78 1.85032 -0.00083 0.00000 -0.02403 -0.02425 1.82607 D79 -2.30757 0.00441 0.00000 0.02416 0.02416 -2.28340 D80 0.06504 -0.00424 0.00000 0.02693 0.02707 0.09211 D81 0.08830 0.00016 0.00000 0.03658 0.03648 0.12478 D82 1.86852 -0.00502 0.00000 -0.01651 -0.01636 1.85217 D83 -2.28936 0.00022 0.00000 0.03168 0.03206 -2.25730 D84 -1.81464 0.00161 0.00000 0.03112 0.03111 -1.78353 D85 -1.79137 0.00600 0.00000 0.04078 0.04051 -1.75086 D86 -0.01115 0.00082 0.00000 -0.01231 -0.01232 -0.02347 D87 2.11415 0.00607 0.00000 0.03588 0.03609 2.15024 D88 2.33583 -0.00345 0.00000 0.00496 0.00506 2.34089 D89 2.35909 0.00094 0.00000 0.01461 0.01447 2.37356 D90 -2.14387 -0.00424 0.00000 -0.03848 -0.03837 -2.18224 D91 -0.01856 0.00100 0.00000 0.00971 0.01004 -0.00852 Item Value Threshold Converged? Maximum Force 0.087204 0.000450 NO RMS Force 0.013728 0.000300 NO Maximum Displacement 0.146014 0.001800 NO RMS Displacement 0.029278 0.001200 NO Predicted change in Energy=-1.571864D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.388553 -0.782851 0.369766 2 6 0 0.124504 -0.782300 0.404274 3 6 0 -0.787781 1.622232 0.510997 4 6 0 -1.927759 0.644134 0.426076 5 1 0 -1.742949 -1.306416 -0.554398 6 1 0 -1.768982 -1.360859 1.252346 7 1 0 -2.556621 0.866941 -0.473832 8 1 0 -2.579974 0.769373 1.330496 9 1 0 -1.107155 2.686215 0.463541 10 1 0 0.523613 -1.831474 0.381031 11 6 0 0.116642 1.320979 1.650021 12 1 0 -0.360962 1.558303 2.627998 13 6 0 0.614196 -0.040556 1.604910 14 1 0 0.410893 -0.586601 2.553384 15 8 0 2.791567 1.726095 -0.585151 16 6 0 2.495019 0.361696 -0.809359 17 8 0 3.326490 -0.504445 -0.569229 18 6 0 1.663885 2.515983 -0.935823 19 8 0 1.697060 3.731411 -0.789720 20 6 0 1.085003 0.234019 -1.343937 21 1 0 1.022647 -0.262411 -2.302439 22 6 0 0.565003 1.623947 -1.442873 23 1 0 0.230364 1.896063 -2.431722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513450 0.000000 3 C 2.483001 2.573990 0.000000 4 C 1.526499 2.499394 1.504472 0.000000 5 H 1.119730 2.163592 3.259508 2.190920 0.000000 6 H 1.121503 2.153891 3.226637 2.174380 1.807752 7 H 2.190400 3.267949 2.160821 1.120243 2.322075 8 H 2.179882 3.252657 2.147301 1.122072 2.926147 9 H 3.481723 3.681181 1.111896 2.201111 4.169117 10 H 2.180852 1.122762 3.696583 3.484234 2.507592 11 C 2.886307 2.444531 1.485298 2.477042 3.901378 12 H 3.411240 3.264820 2.160545 2.852896 4.499350 13 C 2.467303 1.493824 2.434552 2.884438 3.438190 14 H 2.836320 2.176923 3.238379 3.392556 3.849088 15 O 4.967904 3.792655 3.744870 4.946236 5.455172 16 C 4.216925 2.898444 3.756203 4.600764 4.561577 17 O 4.815688 3.358218 4.755719 5.469643 5.132503 18 C 4.680197 3.878688 2.983747 4.272996 5.134466 19 O 5.589631 4.926677 3.509264 4.914138 6.104813 20 C 3.176363 2.238684 2.979133 3.518220 3.315664 21 H 3.636677 2.898834 3.839915 4.119649 3.434256 22 C 3.590921 3.065292 2.376476 3.266017 3.834457 23 H 4.200691 3.902269 3.125892 3.793657 4.204068 6 7 8 9 10 6 H 0.000000 7 H 2.926288 0.000000 8 H 2.280725 1.807115 0.000000 9 H 4.176008 2.507863 2.568091 0.000000 10 H 2.497331 4.183309 4.159104 4.803720 0.000000 11 C 3.302421 3.444305 2.770939 2.183869 3.422561 12 H 3.520859 3.862674 2.688854 2.552228 4.161961 13 C 2.747187 3.898563 3.306661 3.420680 2.171054 14 H 2.654059 4.481401 3.504198 4.169321 2.506299 15 O 5.805539 5.417900 5.782600 4.149893 4.328211 16 C 5.039795 5.087918 5.522747 4.472060 3.180167 17 O 5.478632 6.041588 6.333868 5.559149 3.243472 18 C 5.621616 4.554717 5.118318 3.108997 4.683450 19 O 6.489584 5.137974 5.618007 3.244490 5.804595 20 C 4.174872 3.797248 4.568506 3.753105 2.748988 21 H 4.651481 4.174972 5.219355 4.569584 3.148333 22 C 4.649813 3.355091 4.279340 2.749353 3.907463 23 H 5.308228 3.558048 4.829256 3.285703 4.678900 11 12 13 14 15 11 C 0.000000 12 H 1.113942 0.000000 13 C 1.450301 2.134008 0.000000 14 H 2.131082 2.280776 1.113149 0.000000 15 O 3.509321 4.504544 3.557860 4.567994 0.000000 16 C 3.553231 4.626437 3.086746 4.068278 1.414140 17 O 4.308175 5.298537 3.506938 4.272958 2.293841 18 C 3.241695 4.209273 3.754073 4.834312 1.420760 19 O 3.776273 4.542978 4.597236 5.610329 2.293706 20 C 3.329112 4.429538 2.998791 4.039425 2.390482 21 H 4.353150 5.434941 3.934899 4.904932 3.167382 22 C 3.139874 4.175370 3.473035 4.569501 2.388243 23 H 4.123625 5.105342 4.493576 5.572028 3.162037 16 17 18 19 20 16 C 0.000000 17 O 1.224421 0.000000 18 C 2.312515 3.467222 0.000000 19 O 3.462962 4.543802 1.224628 0.000000 20 C 1.513347 2.483901 2.389355 3.593539 0.000000 21 H 2.187848 2.893145 3.162009 4.323629 1.081230 22 C 2.391564 3.594317 1.503452 2.479832 1.487308 23 H 3.180410 4.337893 2.162637 2.866334 2.162424 21 22 23 21 H 0.000000 22 C 2.122884 0.000000 23 H 2.302919 1.078821 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 2.605159 0.587123 -0.630067 2 6 0 1.361225 1.240480 -0.067677 3 6 0 1.231457 -1.318928 0.173182 4 6 0 2.523517 -0.930998 -0.492796 5 1 0 2.733249 0.883834 -1.702145 6 1 0 3.497502 0.965596 -0.065930 7 1 0 2.600545 -1.425189 -1.495186 8 1 0 3.378296 -1.303443 0.131450 9 1 0 1.066159 -2.417360 0.222555 10 1 0 1.426288 2.358252 -0.151028 11 6 0 1.051264 -0.629260 1.476255 12 1 0 1.746922 -1.025628 2.250735 13 6 0 1.146666 0.812137 1.347243 14 1 0 1.905744 1.239834 2.040045 15 8 0 -2.221299 0.105580 0.443940 16 6 0 -1.536336 1.202483 -0.128267 17 8 0 -1.796263 2.348208 0.216637 18 6 0 -1.729826 -1.101911 -0.120843 19 8 0 -2.169439 -2.180048 0.258729 20 6 0 -0.528549 0.696080 -1.137297 21 1 0 -0.667389 1.093530 -2.133196 22 6 0 -0.673811 -0.784108 -1.142705 23 1 0 -0.895915 -1.197942 -2.113923 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2194181 0.7541189 0.5929655 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.7373594448 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.132656509276 A.U. after 15 cycles Convg = 0.4796D-08 -V/T = 1.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010626477 0.015655748 -0.016301406 2 6 0.047285306 0.001228952 -0.007194580 3 6 0.031371215 0.036394638 -0.009066598 4 6 0.018715581 -0.005011148 -0.017899185 5 1 0.000088080 0.000656995 -0.000387002 6 1 0.001983443 -0.001637305 0.000253556 7 1 0.000352322 -0.000213993 -0.000315851 8 1 0.000668923 0.002427585 0.000516523 9 1 0.005741640 -0.003881630 -0.009694339 10 1 0.003154640 0.012524671 -0.013471572 11 6 -0.022453120 -0.116013726 -0.024191202 12 1 0.026850426 0.025328217 -0.001465692 13 6 -0.092512799 0.074112927 -0.019519240 14 1 0.037283259 -0.001916613 -0.001619597 15 8 -0.003990478 -0.001107618 -0.001186583 16 6 -0.021372232 -0.000347986 -0.000598108 17 8 0.000082494 0.018040068 0.000448176 18 6 -0.014267487 -0.014223270 0.002392324 19 8 0.011835410 -0.013157653 0.001981893 20 6 -0.013417072 0.013560596 0.053297488 21 1 -0.008984907 -0.026309721 -0.000754244 22 6 0.007526480 -0.025340805 0.067345402 23 1 -0.026567602 0.009231072 -0.002570165 ------------------------------------------------------------------- Cartesian Forces: Max 0.116013726 RMS 0.026861424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.064506976 RMS 0.011425021 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 --- -0.02385 -0.00294 0.00025 0.00207 0.00545 Eigenvalues --- 0.00710 0.01025 0.01401 0.01467 0.01611 Eigenvalues --- 0.01963 0.02024 0.02433 0.02568 0.02641 Eigenvalues --- 0.02788 0.03220 0.03309 0.03522 0.03578 Eigenvalues --- 0.03713 0.03914 0.04312 0.04456 0.04941 Eigenvalues --- 0.05281 0.05846 0.06908 0.07217 0.07344 Eigenvalues --- 0.07530 0.07602 0.08783 0.10250 0.10319 Eigenvalues --- 0.11116 0.11880 0.15085 0.16533 0.19862 Eigenvalues --- 0.24028 0.25090 0.25980 0.26406 0.26718 Eigenvalues --- 0.28013 0.29031 0.30867 0.31956 0.32220 Eigenvalues --- 0.32251 0.32335 0.33422 0.33511 0.35349 Eigenvalues --- 0.37080 0.38058 0.40307 0.40446 0.45471 Eigenvalues --- 0.49074 1.10521 1.11304 Eigenvectors required to have negative eigenvalues: R11 R7 R14 R15 D32 1 0.62887 0.40504 0.36117 0.22852 -0.12471 D31 D33 D43 D40 D24 1 -0.12315 -0.11873 0.10722 -0.09075 0.08799 RFO step: Lambda0=4.532539414D-02 Lambda=-9.67581784D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.317 Iteration 1 RMS(Cart)= 0.03298339 RMS(Int)= 0.00106770 Iteration 2 RMS(Cart)= 0.00106208 RMS(Int)= 0.00048258 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00048258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86001 -0.01234 0.00000 -0.00794 -0.00828 2.85172 R2 2.88466 -0.00084 0.00000 0.00244 0.00266 2.88732 R3 2.11598 -0.00002 0.00000 -0.00012 -0.00012 2.11587 R4 2.11933 0.00037 0.00000 0.00137 0.00137 2.12070 R5 2.12171 0.00565 0.00000 0.00104 0.00117 2.12289 R6 2.82292 -0.02349 0.00000 -0.02716 -0.02727 2.79565 R7 4.23050 -0.04732 0.00000 -0.06307 -0.06290 4.16760 R8 2.84304 -0.01270 0.00000 -0.01697 -0.01648 2.82656 R9 2.10118 0.00411 0.00000 -0.00731 -0.00749 2.09369 R10 2.80681 -0.02299 0.00000 -0.03611 -0.03574 2.77106 R11 4.49089 -0.04714 0.00000 0.18308 0.18223 4.67312 R12 2.11695 0.00001 0.00000 0.00054 0.00054 2.11750 R13 2.12041 0.00030 0.00000 0.00221 0.00221 2.12261 R14 5.19552 -0.02546 0.00000 0.12104 0.12168 5.31720 R15 5.19483 -0.03074 0.00000 -0.07758 -0.07781 5.11702 R16 2.10505 -0.00740 0.00000 -0.00585 -0.00585 2.09919 R17 2.74067 -0.06451 0.00000 -0.02977 -0.02946 2.71121 R18 2.10355 -0.00725 0.00000 -0.00639 -0.00639 2.09716 R19 2.67234 -0.02221 0.00000 -0.01014 -0.01035 2.66198 R20 2.68485 -0.02294 0.00000 -0.00290 -0.00297 2.68187 R21 2.31382 -0.01262 0.00000 -0.00177 -0.00177 2.31205 R22 2.85981 -0.01305 0.00000 -0.00485 -0.00491 2.85490 R23 2.31421 -0.01250 0.00000 -0.00141 -0.00141 2.31280 R24 2.84111 -0.01170 0.00000 -0.01730 -0.01714 2.82397 R25 2.04323 0.01327 0.00000 0.00865 0.00865 2.05187 R26 2.81061 -0.02052 0.00000 -0.03109 -0.03142 2.77919 R27 2.03868 0.01293 0.00000 0.00627 0.00627 2.04495 A1 1.93046 -0.00130 0.00000 0.00908 0.00859 1.93905 A2 1.91283 0.00037 0.00000 0.00003 0.00020 1.91304 A3 1.89797 -0.00109 0.00000 -0.00646 -0.00639 1.89158 A4 1.93451 0.00549 0.00000 0.00327 0.00338 1.93789 A5 1.91021 -0.00357 0.00000 -0.00725 -0.00709 1.90312 A6 1.87671 0.00001 0.00000 0.00086 0.00079 1.87751 A7 1.93325 0.00225 0.00000 0.00611 0.00651 1.93976 A8 1.92435 0.00072 0.00000 0.01142 0.01053 1.93487 A9 1.99467 -0.00852 0.00000 -0.01082 -0.01082 1.98386 A10 1.94347 0.00445 0.00000 0.00671 0.00646 1.94993 A11 1.83545 -0.00442 0.00000 -0.00258 -0.00175 1.83370 A12 1.98456 0.00125 0.00000 0.03330 0.03131 2.01587 A13 1.95284 0.00120 0.00000 0.02877 0.02651 1.97935 A14 1.96643 -0.00975 0.00000 -0.05379 -0.05319 1.91324 A15 1.98419 0.00390 0.00000 0.03206 0.02970 2.01388 A16 1.85878 -0.00563 0.00000 -0.03239 -0.03227 1.82651 A17 1.92003 -0.00201 0.00000 0.00429 0.00469 1.92471 A18 1.93326 0.00565 0.00000 0.00220 0.00207 1.93533 A19 1.91706 -0.00327 0.00000 -0.00260 -0.00273 1.91434 A20 1.91920 0.00098 0.00000 0.00402 0.00379 1.92299 A21 1.89903 -0.00134 0.00000 -0.00756 -0.00760 1.89144 A22 1.87444 -0.00010 0.00000 -0.00069 -0.00061 1.87383 A23 1.94871 0.00932 0.00000 0.02614 0.02517 1.97388 A24 1.95569 0.01213 0.00000 0.01463 0.01511 1.97079 A25 1.95455 -0.00022 0.00000 0.01799 0.01651 1.97107 A26 1.95917 0.01228 0.00000 0.01704 0.01676 1.97593 A27 1.96209 0.00971 0.00000 0.03261 0.03147 1.99356 A28 1.95127 -0.00093 0.00000 0.01472 0.01315 1.96442 A29 1.90798 -0.00851 0.00000 -0.00784 -0.00801 1.89997 A30 2.10483 -0.01912 0.00000 -0.01513 -0.01508 2.08975 A31 1.91006 0.00847 0.00000 0.00142 0.00131 1.91137 A32 2.26829 0.01065 0.00000 0.01371 0.01376 2.28206 A33 2.09536 -0.01880 0.00000 -0.02060 -0.02073 2.07464 A34 1.91082 0.00833 0.00000 0.00095 0.00119 1.91201 A35 2.27694 0.01047 0.00000 0.01961 0.01949 2.29643 A36 1.73372 -0.00025 0.00000 -0.01658 -0.01680 1.71692 A37 2.04777 -0.00911 0.00000 -0.04617 -0.04615 2.00161 A38 1.90307 0.00145 0.00000 0.03228 0.03203 1.93511 A39 1.60281 -0.00246 0.00000 -0.01361 -0.01369 1.58912 A40 1.77166 -0.01081 0.00000 -0.05907 -0.05902 1.71263 A41 2.30839 0.00468 0.00000 0.03992 0.03979 2.34818 A42 1.98845 0.00156 0.00000 0.01154 0.01073 1.99918 A43 1.84461 -0.00396 0.00000 -0.00056 -0.00024 1.84438 A44 1.92830 0.00954 0.00000 0.02072 0.02095 1.94925 A45 1.71046 -0.00117 0.00000 -0.03109 -0.03097 1.67948 A46 1.71495 0.00424 0.00000 -0.02393 -0.02424 1.69071 A47 2.18611 -0.00948 0.00000 -0.00848 -0.00806 2.17804 A48 1.55223 -0.00322 0.00000 -0.02987 -0.03013 1.52210 A49 2.12656 0.00652 0.00000 -0.03487 -0.03524 2.09132 A50 1.92779 -0.01055 0.00000 0.00151 0.00204 1.92983 A51 1.85095 -0.00433 0.00000 0.00560 0.00517 1.85612 A52 1.96730 0.00317 0.00000 0.02141 0.02056 1.98785 A53 1.98793 0.00669 0.00000 0.02869 0.02839 2.01632 D1 3.12438 -0.00714 0.00000 -0.01361 -0.01373 3.11065 D2 0.96518 -0.01490 0.00000 -0.03446 -0.03428 0.93090 D3 -1.09765 -0.00413 0.00000 -0.03211 -0.03229 -1.12994 D4 -1.02077 -0.00086 0.00000 -0.00349 -0.00358 -1.02435 D5 3.10322 -0.00861 0.00000 -0.02433 -0.02413 3.07909 D6 1.04039 0.00215 0.00000 -0.02198 -0.02214 1.01825 D7 1.02625 -0.00126 0.00000 -0.00615 -0.00618 1.02007 D8 -1.13295 -0.00902 0.00000 -0.02700 -0.02673 -1.15967 D9 3.08740 0.00175 0.00000 -0.02465 -0.02473 3.06267 D10 -0.00842 -0.00044 0.00000 -0.00759 -0.00739 -0.01582 D11 2.11706 0.00320 0.00000 0.00182 0.00196 2.11902 D12 -2.09835 0.00451 0.00000 0.00070 0.00077 -2.09758 D13 -2.13375 -0.00375 0.00000 -0.01601 -0.01590 -2.14966 D14 -0.00827 -0.00011 0.00000 -0.00661 -0.00655 -0.01482 D15 2.05951 0.00120 0.00000 -0.00773 -0.00774 2.05177 D16 2.08237 -0.00486 0.00000 -0.01454 -0.01449 2.06788 D17 -2.07534 -0.00123 0.00000 -0.00513 -0.00513 -2.08047 D18 -0.00756 0.00009 0.00000 -0.00625 -0.00633 -0.01388 D19 -0.99464 0.00736 0.00000 0.02446 0.02457 -0.97007 D20 1.22323 0.02424 0.00000 0.08545 0.08581 1.30904 D21 3.13529 0.00085 0.00000 0.00381 0.00385 3.13914 D22 -0.93002 0.01773 0.00000 0.06480 0.06508 -0.86494 D23 1.16361 -0.00528 0.00000 0.01630 0.01639 1.18000 D24 -2.90170 0.01160 0.00000 0.07728 0.07762 -2.82408 D25 2.89787 0.00158 0.00000 -0.00484 -0.00549 2.89238 D26 -1.23497 -0.00154 0.00000 -0.02716 -0.02674 -1.26172 D27 0.97311 0.00560 0.00000 -0.00688 -0.00738 0.96573 D28 0.78508 0.00873 0.00000 -0.01091 -0.01103 0.77406 D29 2.93543 0.00562 0.00000 -0.03324 -0.03228 2.90315 D30 -1.13967 0.01275 0.00000 -0.01296 -0.01292 -1.15259 D31 3.05128 0.00786 0.00000 -0.05625 -0.05686 2.99443 D32 0.91746 0.00146 0.00000 -0.06449 -0.06511 0.85234 D33 -1.13105 0.00180 0.00000 -0.06153 -0.06208 -1.19314 D34 -0.95450 0.01562 0.00000 0.04574 0.04627 -0.90822 D35 -3.08833 0.00921 0.00000 0.03750 0.03802 -3.05031 D36 1.14635 0.00956 0.00000 0.04046 0.04105 1.18740 D37 1.13934 0.00232 0.00000 -0.01349 -0.01342 1.12592 D38 -0.99449 -0.00409 0.00000 -0.02173 -0.02168 -1.01616 D39 -3.04300 -0.00374 0.00000 -0.01877 -0.01865 -3.06164 D40 -1.24703 -0.02457 0.00000 -0.10356 -0.10442 -1.35145 D41 0.96159 -0.00779 0.00000 -0.04697 -0.04746 0.91413 D42 1.03057 -0.01819 0.00000 -0.00096 -0.00058 1.02998 D43 -3.04400 -0.00141 0.00000 0.05564 0.05637 -2.98762 D44 2.88037 -0.00936 0.00000 -0.03256 -0.03311 2.84726 D45 -1.19419 0.00742 0.00000 0.02403 0.02384 -1.17035 D46 -3.00255 -0.00067 0.00000 -0.00930 -0.01006 -3.01261 D47 -1.12439 -0.00453 0.00000 -0.01429 -0.01449 -1.13888 D48 1.09485 0.00239 0.00000 -0.00352 -0.00402 1.09083 D49 -0.85525 -0.00916 0.00000 -0.02930 -0.02897 -0.88422 D50 1.02292 -0.01302 0.00000 -0.03429 -0.03339 0.98952 D51 -3.04103 -0.00610 0.00000 -0.02351 -0.02292 -3.06396 D52 0.02964 0.00047 0.00000 0.01803 0.01758 0.04722 D53 -2.19402 -0.02193 0.00000 -0.05212 -0.05237 -2.24639 D54 2.23509 0.02251 0.00000 0.07923 0.07914 2.31423 D55 0.01143 0.00010 0.00000 0.00908 0.00919 0.02062 D56 -3.13681 0.00095 0.00000 -0.00015 0.00009 -3.13672 D57 0.00162 0.00085 0.00000 0.00045 0.00061 0.00223 D58 3.11354 0.00023 0.00000 -0.01277 -0.01286 3.10069 D59 -0.01703 -0.00044 0.00000 -0.00960 -0.00974 -0.02677 D60 -1.95664 -0.00123 0.00000 -0.01966 -0.01944 -1.97608 D61 -2.34302 -0.00368 0.00000 -0.02860 -0.02860 -2.37161 D62 2.13462 0.00917 0.00000 0.04125 0.04161 2.17624 D63 0.01428 -0.00094 0.00000 0.00884 0.00877 0.02305 D64 1.18139 -0.00141 0.00000 -0.01906 -0.01891 1.16249 D65 0.79502 -0.00386 0.00000 -0.02799 -0.02807 0.76695 D66 -1.01052 0.00899 0.00000 0.04186 0.04214 -0.96838 D67 -3.13087 -0.00112 0.00000 0.00944 0.00929 -3.12157 D68 1.78896 0.00314 0.00000 -0.01913 -0.01926 1.76970 D69 2.17127 0.00497 0.00000 -0.03062 -0.03071 2.14056 D70 0.02558 -0.00012 0.00000 0.01507 0.01526 0.04084 D71 -2.16088 -0.00753 0.00000 -0.03907 -0.03928 -2.20016 D72 -1.34010 0.00263 0.00000 -0.01516 -0.01524 -1.35534 D73 -0.95779 0.00446 0.00000 -0.02665 -0.02670 -0.98449 D74 -3.10348 -0.00063 0.00000 0.01904 0.01927 -3.08421 D75 0.99325 -0.00804 0.00000 -0.03510 -0.03527 0.95798 D76 0.06601 0.00012 0.00000 0.01911 0.01884 0.08485 D77 0.09868 0.00374 0.00000 0.02645 0.02603 0.12471 D78 1.82607 -0.00064 0.00000 -0.02039 -0.02066 1.80540 D79 -2.28340 0.00460 0.00000 0.02979 0.02980 -2.25360 D80 0.09211 -0.00344 0.00000 0.02800 0.02823 0.12033 D81 0.12478 0.00018 0.00000 0.03534 0.03542 0.16020 D82 1.85217 -0.00420 0.00000 -0.01150 -0.01128 1.84089 D83 -2.25730 0.00104 0.00000 0.03869 0.03919 -2.21811 D84 -1.78353 0.00157 0.00000 0.02543 0.02538 -1.75815 D85 -1.75086 0.00520 0.00000 0.03277 0.03258 -1.71829 D86 -0.02347 0.00082 0.00000 -0.01407 -0.01412 -0.03759 D87 2.15024 0.00606 0.00000 0.03612 0.03634 2.18659 D88 2.34089 -0.00340 0.00000 -0.00042 -0.00033 2.34056 D89 2.37356 0.00022 0.00000 0.00692 0.00686 2.38042 D90 -2.18224 -0.00416 0.00000 -0.03992 -0.03984 -2.22207 D91 -0.00852 0.00108 0.00000 0.01026 0.01063 0.00211 Item Value Threshold Converged? Maximum Force 0.064507 0.000450 NO RMS Force 0.011425 0.000300 NO Maximum Displacement 0.155814 0.001800 NO RMS Displacement 0.033057 0.001200 NO Predicted change in Energy=-1.799748D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.382757 -0.769933 0.336935 2 6 0 0.125351 -0.770007 0.390737 3 6 0 -0.818322 1.635083 0.567539 4 6 0 -1.936328 0.651225 0.428390 5 1 0 -1.725292 -1.274980 -0.601817 6 1 0 -1.767800 -1.369333 1.204030 7 1 0 -2.557478 0.896666 -0.471344 8 1 0 -2.601129 0.741046 1.329300 9 1 0 -1.109668 2.701567 0.495100 10 1 0 0.531945 -1.816648 0.355882 11 6 0 0.112125 1.309893 1.653264 12 1 0 -0.283111 1.569850 2.658343 13 6 0 0.610136 -0.033540 1.578681 14 1 0 0.493346 -0.584480 2.534930 15 8 0 2.766672 1.724666 -0.562714 16 6 0 2.468423 0.363288 -0.767715 17 8 0 3.300552 -0.488990 -0.488250 18 6 0 1.647077 2.503690 -0.954786 19 8 0 1.693065 3.718294 -0.811575 20 6 0 1.072649 0.231676 -1.330609 21 1 0 1.013041 -0.318740 -2.264666 22 6 0 0.572062 1.606741 -1.477282 23 1 0 0.221590 1.872442 -2.466019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509068 0.000000 3 C 2.481103 2.589641 0.000000 4 C 1.527905 2.504364 1.495753 0.000000 5 H 1.119668 2.159871 3.264729 2.194568 0.000000 6 H 1.122227 2.145846 3.214521 2.170869 1.808811 7 H 2.193362 3.273921 2.156201 1.120531 2.329292 8 H 2.179972 3.255438 2.134943 1.123239 2.925862 9 H 3.485816 3.686190 1.107934 2.211724 4.170749 10 H 2.182214 1.123383 3.712475 3.491135 2.511118 11 C 2.879770 2.433133 1.466383 2.475949 3.891409 12 H 3.474586 3.283871 2.159205 2.923985 4.560876 13 C 2.460861 1.479396 2.418099 2.876900 3.427823 14 H 2.895746 2.183439 3.243079 3.444966 3.903631 15 O 4.924445 3.756200 3.760010 4.924711 5.401587 16 C 4.163656 2.848922 3.768695 4.573337 4.505407 17 O 4.763742 3.306583 4.753051 5.437392 5.088200 18 C 4.643819 3.852685 3.024921 4.264458 5.076988 19 O 5.560931 4.903890 3.542427 4.910899 6.054911 20 C 3.132562 2.205397 3.024614 3.510561 3.260310 21 H 3.565354 2.835983 3.897782 4.110008 3.343341 22 C 3.572294 3.055811 2.472907 3.291903 3.787953 23 H 4.172844 3.892667 3.215623 3.811245 4.143894 6 7 8 9 10 6 H 0.000000 7 H 2.926640 0.000000 8 H 2.272406 1.807883 0.000000 9 H 4.184251 2.507556 2.600767 0.000000 10 H 2.491641 4.194152 4.159987 4.809215 0.000000 11 C 3.303662 3.436786 2.791109 2.184235 3.410969 12 H 3.599739 3.926941 2.797584 2.577519 4.175406 13 C 2.753051 3.886086 3.312763 3.407739 2.163522 14 H 2.738626 4.531998 3.575799 4.186726 2.503593 15 O 5.766771 5.388925 5.775856 4.135132 4.287042 16 C 4.983507 5.062807 5.499139 4.457015 3.124826 17 O 5.415441 6.019705 6.296531 5.531426 3.184402 18 C 5.596623 4.527089 5.135292 3.121052 4.650451 19 O 6.474891 5.113166 5.646898 3.255218 5.774664 20 C 4.129864 3.789244 4.564123 3.767769 2.707812 21 H 4.568225 4.176341 5.205955 4.609171 3.056543 22 C 4.639117 3.363056 4.323826 2.813743 3.883516 23 H 5.285455 3.557259 4.863357 3.350809 4.654979 11 12 13 14 15 11 C 0.000000 12 H 1.110844 0.000000 13 C 1.434709 2.129418 0.000000 14 H 2.123986 2.293306 1.109769 0.000000 15 O 3.482702 4.438508 3.511055 4.482808 0.000000 16 C 3.508467 4.556820 3.019317 3.963163 1.408661 17 O 4.241241 5.194469 3.423152 4.126638 2.278343 18 C 3.253176 4.201475 3.732457 4.800626 1.419187 19 O 3.791464 4.534471 4.578462 5.581424 2.277963 20 C 3.314915 4.420468 2.957740 3.993006 2.385036 21 H 4.337542 5.429807 3.874917 4.834959 3.185493 22 C 3.178047 4.223279 3.468556 4.572253 2.380473 23 H 4.158959 5.158040 4.488132 5.578513 3.181486 16 17 18 19 20 16 C 0.000000 17 O 1.223486 0.000000 18 C 2.300201 3.450764 0.000000 19 O 3.443714 4.515506 1.223882 0.000000 20 C 1.510748 2.488470 2.373449 3.579221 0.000000 21 H 2.196398 2.901266 3.175516 4.344140 1.085805 22 C 2.376099 3.579795 1.494382 2.481627 1.470682 23 H 3.195316 4.355220 2.171247 2.882637 2.169233 21 22 23 21 H 0.000000 22 C 2.126479 0.000000 23 H 2.338422 1.082141 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 2.576890 0.566815 -0.654867 2 6 0 1.343299 1.230244 -0.093261 3 6 0 1.261971 -1.336255 0.242452 4 6 0 2.520328 -0.948450 -0.467070 5 1 0 2.687699 0.833817 -1.736573 6 1 0 3.473179 0.969701 -0.112889 7 1 0 2.586191 -1.475976 -1.453461 8 1 0 3.394420 -1.285783 0.152476 9 1 0 1.060558 -2.424410 0.296041 10 1 0 1.398704 2.346968 -0.202110 11 6 0 1.043269 -0.594310 1.488231 12 1 0 1.667971 -0.962183 2.329891 13 6 0 1.122465 0.827455 1.313012 14 1 0 1.811898 1.307900 2.037887 15 8 0 -2.202415 0.111586 0.441111 16 6 0 -1.505197 1.195275 -0.127952 17 8 0 -1.755377 2.336220 0.236153 18 6 0 -1.729003 -1.093986 -0.139034 19 8 0 -2.183583 -2.158886 0.257489 20 6 0 -0.514917 0.679666 -1.145720 21 1 0 -0.620008 1.111647 -2.136336 22 6 0 -0.691690 -0.780184 -1.167960 23 1 0 -0.894101 -1.210653 -2.139944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2235210 0.7607962 0.6001198 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 457.7694502055 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.114521735290 A.U. after 16 cycles Convg = 0.6355D-08 -V/T = 1.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007797796 0.014942049 -0.015188899 2 6 0.044344782 -0.001922008 -0.008925578 3 6 0.026557775 0.033076201 -0.007271645 4 6 0.016522868 -0.005686777 -0.017892723 5 1 -0.000221577 0.001034344 -0.000423391 6 1 0.001613422 -0.001748685 -0.000036524 7 1 0.000275393 -0.000503246 -0.000323241 8 1 0.000323991 0.002179066 0.000368414 9 1 0.004137888 -0.002945773 -0.008547317 10 1 0.002196893 0.012459559 -0.012413732 11 6 -0.023123193 -0.098912839 -0.018476152 12 1 0.025566401 0.025370443 -0.002384635 13 6 -0.082727805 0.060362773 -0.011993086 14 1 0.036324253 -0.002379636 -0.002897961 15 8 -0.002510730 -0.000467168 -0.000245818 16 6 -0.016820199 -0.002143840 0.000209310 17 8 0.000905503 0.013367260 -0.000034169 18 6 -0.012756855 -0.009419396 0.003038956 19 8 0.009309056 -0.009237620 0.001600855 20 6 -0.011900582 0.008298888 0.043109361 21 1 -0.008745071 -0.023436652 0.002793410 22 6 0.007601540 -0.020122178 0.055638321 23 1 -0.024671549 0.007835233 0.000296244 ------------------------------------------------------------------- Cartesian Forces: Max 0.098912839 RMS 0.023230180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049389992 RMS 0.009609552 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03019 -0.00067 0.00026 0.00207 0.00548 Eigenvalues --- 0.00709 0.01025 0.01393 0.01461 0.01605 Eigenvalues --- 0.01976 0.02025 0.02422 0.02549 0.02664 Eigenvalues --- 0.02797 0.03218 0.03303 0.03512 0.03576 Eigenvalues --- 0.03717 0.03908 0.04303 0.04437 0.04921 Eigenvalues --- 0.05298 0.05833 0.06889 0.07213 0.07303 Eigenvalues --- 0.07476 0.07587 0.08762 0.10219 0.10267 Eigenvalues --- 0.11084 0.11863 0.15091 0.16484 0.19834 Eigenvalues --- 0.23996 0.25070 0.25970 0.26385 0.26698 Eigenvalues --- 0.27998 0.29016 0.30848 0.31949 0.32213 Eigenvalues --- 0.32251 0.32334 0.33415 0.33498 0.35339 Eigenvalues --- 0.37075 0.38042 0.40308 0.40445 0.45447 Eigenvalues --- 0.49068 1.10521 1.11303 Eigenvectors required to have negative eigenvalues: R11 R7 R14 R15 D32 1 0.62840 0.38859 0.36750 0.20313 -0.13175 D31 D33 D43 D40 D24 1 -0.12890 -0.12492 0.11179 -0.10952 0.09937 RFO step: Lambda0=3.127294199D-02 Lambda=-8.55258269D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.327 Iteration 1 RMS(Cart)= 0.03354524 RMS(Int)= 0.00101532 Iteration 2 RMS(Cart)= 0.00101346 RMS(Int)= 0.00046588 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00046588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85172 -0.00876 0.00000 -0.00548 -0.00585 2.84587 R2 2.88732 -0.00060 0.00000 0.00140 0.00158 2.88890 R3 2.11587 -0.00004 0.00000 -0.00019 -0.00019 2.11568 R4 2.12070 0.00035 0.00000 0.00108 0.00108 2.12179 R5 2.12289 0.00402 0.00000 -0.00037 -0.00029 2.12260 R6 2.79565 -0.01755 0.00000 -0.02277 -0.02285 2.77280 R7 4.16760 -0.04185 0.00000 -0.09461 -0.09447 4.07313 R8 2.82656 -0.00879 0.00000 -0.01282 -0.01231 2.81425 R9 2.09369 0.00360 0.00000 -0.00585 -0.00599 2.08770 R10 2.77106 -0.01700 0.00000 -0.03250 -0.03214 2.73892 R11 4.67312 -0.04080 0.00000 0.16685 0.16610 4.83921 R12 2.11750 0.00000 0.00000 0.00046 0.00046 2.11796 R13 2.12261 0.00028 0.00000 0.00200 0.00200 2.12462 R14 5.31720 -0.02187 0.00000 0.11698 0.11751 5.43472 R15 5.11702 -0.02825 0.00000 -0.10916 -0.10935 5.00767 R16 2.09919 -0.00532 0.00000 -0.00482 -0.00482 2.09437 R17 2.71121 -0.04939 0.00000 -0.02199 -0.02167 2.68954 R18 2.09716 -0.00514 0.00000 -0.00496 -0.00496 2.09220 R19 2.66198 -0.01581 0.00000 -0.00769 -0.00785 2.65413 R20 2.68187 -0.01659 0.00000 -0.00034 -0.00040 2.68147 R21 2.31205 -0.00870 0.00000 -0.00119 -0.00119 2.31086 R22 2.85490 -0.00929 0.00000 -0.00107 -0.00111 2.85379 R23 2.31280 -0.00863 0.00000 -0.00089 -0.00089 2.31191 R24 2.82397 -0.00823 0.00000 -0.01416 -0.01404 2.80993 R25 2.05187 0.00996 0.00000 0.00711 0.00711 2.05898 R26 2.77919 -0.01515 0.00000 -0.02629 -0.02662 2.75257 R27 2.04495 0.00964 0.00000 0.00468 0.00468 2.04963 A1 1.93905 -0.00074 0.00000 0.00776 0.00729 1.94634 A2 1.91304 0.00036 0.00000 -0.00006 0.00015 1.91319 A3 1.89158 -0.00098 0.00000 -0.00518 -0.00513 1.88645 A4 1.93789 0.00424 0.00000 0.00276 0.00286 1.94074 A5 1.90312 -0.00304 0.00000 -0.00671 -0.00655 1.89657 A6 1.87751 0.00003 0.00000 0.00096 0.00089 1.87840 A7 1.93976 0.00256 0.00000 0.00653 0.00693 1.94669 A8 1.93487 0.00076 0.00000 0.01036 0.00952 1.94439 A9 1.98386 -0.00839 0.00000 -0.01255 -0.01256 1.97129 A10 1.94993 0.00348 0.00000 0.00267 0.00247 1.95241 A11 1.83370 -0.00307 0.00000 0.00462 0.00546 1.83916 A12 2.01587 0.00150 0.00000 0.02722 0.02519 2.04106 A13 1.97935 0.00096 0.00000 0.02781 0.02548 2.00484 A14 1.91324 -0.00974 0.00000 -0.05755 -0.05690 1.85634 A15 2.01388 0.00312 0.00000 0.02677 0.02456 2.03844 A16 1.82651 -0.00482 0.00000 -0.03238 -0.03220 1.79431 A17 1.92471 -0.00113 0.00000 0.00521 0.00568 1.93039 A18 1.93533 0.00429 0.00000 0.00133 0.00118 1.93651 A19 1.91434 -0.00276 0.00000 -0.00212 -0.00227 1.91207 A20 1.92299 0.00093 0.00000 0.00391 0.00364 1.92663 A21 1.89144 -0.00141 0.00000 -0.00818 -0.00821 1.88323 A22 1.87383 -0.00005 0.00000 -0.00059 -0.00050 1.87332 A23 1.97388 0.00774 0.00000 0.02612 0.02512 1.99900 A24 1.97079 0.00987 0.00000 0.01217 0.01261 1.98340 A25 1.97107 0.00032 0.00000 0.01783 0.01631 1.98738 A26 1.97593 0.01012 0.00000 0.01597 0.01572 1.99165 A27 1.99356 0.00783 0.00000 0.02961 0.02841 2.02197 A28 1.96442 -0.00042 0.00000 0.01429 0.01275 1.97718 A29 1.89997 -0.00626 0.00000 -0.00569 -0.00585 1.89412 A30 2.08975 -0.01480 0.00000 -0.01114 -0.01110 2.07866 A31 1.91137 0.00619 0.00000 0.00035 0.00028 1.91165 A32 2.28206 0.00861 0.00000 0.01078 0.01082 2.29288 A33 2.07464 -0.01448 0.00000 -0.01668 -0.01676 2.05788 A34 1.91201 0.00597 0.00000 -0.00067 -0.00051 1.91150 A35 2.29643 0.00852 0.00000 0.01733 0.01725 2.31368 A36 1.71692 -0.00031 0.00000 -0.01124 -0.01140 1.70551 A37 2.00161 -0.00862 0.00000 -0.04598 -0.04589 1.95572 A38 1.93511 0.00139 0.00000 0.03119 0.03090 1.96601 A39 1.58912 -0.00234 0.00000 -0.01191 -0.01206 1.57706 A40 1.71263 -0.01011 0.00000 -0.05802 -0.05799 1.65464 A41 2.34818 0.00434 0.00000 0.04164 0.04161 2.38979 A42 1.99918 0.00122 0.00000 0.00847 0.00784 2.00702 A43 1.84438 -0.00294 0.00000 -0.00108 -0.00086 1.84351 A44 1.94925 0.00846 0.00000 0.01912 0.01934 1.96859 A45 1.67948 -0.00138 0.00000 -0.02460 -0.02441 1.65507 A46 1.69071 0.00388 0.00000 -0.02249 -0.02276 1.66795 A47 2.17804 -0.00870 0.00000 -0.01108 -0.01073 2.16731 A48 1.52210 -0.00330 0.00000 -0.02367 -0.02379 1.49831 A49 2.09132 0.00577 0.00000 -0.03268 -0.03293 2.05838 A50 1.92983 -0.00954 0.00000 -0.00180 -0.00139 1.92844 A51 1.85612 -0.00295 0.00000 0.00625 0.00591 1.86203 A52 1.98785 0.00259 0.00000 0.01750 0.01670 2.00455 A53 2.01632 0.00570 0.00000 0.02584 0.02554 2.04186 D1 3.11065 -0.00584 0.00000 -0.01633 -0.01642 3.09422 D2 0.93090 -0.01280 0.00000 -0.03224 -0.03203 0.89887 D3 -1.12994 -0.00382 0.00000 -0.03705 -0.03722 -1.16716 D4 -1.02435 -0.00071 0.00000 -0.00763 -0.00771 -1.03205 D5 3.07909 -0.00768 0.00000 -0.02354 -0.02332 3.05578 D6 1.01825 0.00131 0.00000 -0.02834 -0.02850 0.98975 D7 1.02007 -0.00103 0.00000 -0.00947 -0.00948 1.01059 D8 -1.15967 -0.00800 0.00000 -0.02538 -0.02509 -1.18476 D9 3.06267 0.00099 0.00000 -0.03019 -0.03027 3.03240 D10 -0.01582 -0.00052 0.00000 -0.00920 -0.00897 -0.02478 D11 2.11902 0.00280 0.00000 0.00023 0.00040 2.11941 D12 -2.09758 0.00364 0.00000 -0.00101 -0.00093 -2.09850 D13 -2.14966 -0.00343 0.00000 -0.01646 -0.01632 -2.16598 D14 -0.01482 -0.00012 0.00000 -0.00704 -0.00696 -0.02178 D15 2.05177 0.00073 0.00000 -0.00828 -0.00828 2.04348 D16 2.06788 -0.00412 0.00000 -0.01511 -0.01504 2.05284 D17 -2.08047 -0.00080 0.00000 -0.00568 -0.00568 -2.08615 D18 -0.01388 0.00004 0.00000 -0.00692 -0.00700 -0.02088 D19 -0.97007 0.00723 0.00000 0.02317 0.02322 -0.94685 D20 1.30904 0.02377 0.00000 0.08737 0.08764 1.39668 D21 3.13914 0.00076 0.00000 0.00495 0.00501 -3.13904 D22 -0.86494 0.01730 0.00000 0.06915 0.06944 -0.79551 D23 1.18000 -0.00445 0.00000 0.01678 0.01689 1.19689 D24 -2.82408 0.01209 0.00000 0.08098 0.08131 -2.74277 D25 2.89238 0.00161 0.00000 0.00279 0.00221 2.89459 D26 -1.26172 -0.00110 0.00000 -0.01540 -0.01513 -1.27685 D27 0.96573 0.00460 0.00000 -0.00013 -0.00063 0.96509 D28 0.77406 0.00764 0.00000 -0.00585 -0.00588 0.76817 D29 2.90315 0.00493 0.00000 -0.02404 -0.02322 2.87992 D30 -1.15259 0.01063 0.00000 -0.00878 -0.00873 -1.16132 D31 2.99443 0.00600 0.00000 -0.05825 -0.05876 2.93567 D32 0.85234 0.00072 0.00000 -0.06608 -0.06661 0.78574 D33 -1.19314 0.00107 0.00000 -0.06279 -0.06324 -1.25638 D34 -0.90822 0.01372 0.00000 0.04668 0.04717 -0.86106 D35 -3.05031 0.00844 0.00000 0.03885 0.03931 -3.01099 D36 1.18740 0.00880 0.00000 0.04214 0.04268 1.23008 D37 1.12592 0.00183 0.00000 -0.01484 -0.01479 1.11113 D38 -1.01616 -0.00345 0.00000 -0.02267 -0.02265 -1.03881 D39 -3.06164 -0.00309 0.00000 -0.01938 -0.01928 -3.08092 D40 -1.35145 -0.02430 0.00000 -0.10941 -0.11018 -1.46163 D41 0.91413 -0.00789 0.00000 -0.04947 -0.04988 0.86425 D42 1.02998 -0.01732 0.00000 -0.00439 -0.00414 1.02584 D43 -2.98762 -0.00090 0.00000 0.05554 0.05616 -2.93146 D44 2.84726 -0.00986 0.00000 -0.03357 -0.03409 2.81317 D45 -1.17035 0.00656 0.00000 0.02636 0.02621 -1.14414 D46 -3.01261 -0.00121 0.00000 -0.00982 -0.01057 -3.02318 D47 -1.13888 -0.00384 0.00000 -0.01082 -0.01117 -1.15005 D48 1.09083 0.00190 0.00000 -0.00416 -0.00472 1.08612 D49 -0.88422 -0.00805 0.00000 -0.02623 -0.02576 -0.90998 D50 0.98952 -0.01068 0.00000 -0.02722 -0.02636 0.96316 D51 -3.06396 -0.00494 0.00000 -0.02056 -0.01991 -3.08387 D52 0.04722 0.00038 0.00000 0.01900 0.01853 0.06575 D53 -2.24639 -0.01988 0.00000 -0.05172 -0.05197 -2.29836 D54 2.31423 0.02054 0.00000 0.08306 0.08292 2.39715 D55 0.02062 0.00028 0.00000 0.01233 0.01242 0.03304 D56 -3.13672 0.00071 0.00000 0.00148 0.00169 -3.13503 D57 0.00223 0.00063 0.00000 0.00236 0.00249 0.00473 D58 3.10069 0.00038 0.00000 -0.01408 -0.01418 3.08651 D59 -0.02677 -0.00029 0.00000 -0.01302 -0.01314 -0.03991 D60 -1.97608 -0.00127 0.00000 -0.01984 -0.01956 -1.99564 D61 -2.37161 -0.00349 0.00000 -0.03061 -0.03064 -2.40226 D62 2.17624 0.00864 0.00000 0.03815 0.03843 2.21466 D63 0.02305 -0.00074 0.00000 0.00926 0.00920 0.03225 D64 1.16249 -0.00141 0.00000 -0.01888 -0.01867 1.14382 D65 0.76695 -0.00362 0.00000 -0.02965 -0.02975 0.73720 D66 -0.96838 0.00851 0.00000 0.03912 0.03932 -0.92907 D67 -3.12157 -0.00087 0.00000 0.01022 0.01009 -3.11148 D68 1.76970 0.00307 0.00000 -0.01156 -0.01170 1.75801 D69 2.14056 0.00456 0.00000 -0.02203 -0.02212 2.11843 D70 0.04084 -0.00013 0.00000 0.01889 0.01908 0.05992 D71 -2.20016 -0.00713 0.00000 -0.03271 -0.03284 -2.23299 D72 -1.35534 0.00254 0.00000 -0.00992 -0.01003 -1.36538 D73 -0.98449 0.00403 0.00000 -0.02038 -0.02046 -1.00495 D74 -3.08421 -0.00066 0.00000 0.02053 0.02074 -3.06346 D75 0.95798 -0.00766 0.00000 -0.03106 -0.03117 0.92681 D76 0.08485 0.00027 0.00000 0.01449 0.01421 0.09906 D77 0.12471 0.00326 0.00000 0.01896 0.01869 0.14340 D78 1.80540 -0.00045 0.00000 -0.01752 -0.01777 1.78764 D79 -2.25360 0.00474 0.00000 0.02991 0.02994 -2.22366 D80 0.12033 -0.00278 0.00000 0.02129 0.02142 0.14175 D81 0.16020 0.00021 0.00000 0.02576 0.02590 0.18610 D82 1.84089 -0.00350 0.00000 -0.01071 -0.01056 1.83033 D83 -2.21811 0.00170 0.00000 0.03671 0.03715 -2.18096 D84 -1.75815 0.00146 0.00000 0.01543 0.01532 -1.74283 D85 -1.71829 0.00445 0.00000 0.01990 0.01980 -1.69849 D86 -0.03759 0.00074 0.00000 -0.01658 -0.01666 -0.05425 D87 2.18659 0.00594 0.00000 0.03085 0.03105 2.21764 D88 2.34056 -0.00332 0.00000 -0.00629 -0.00629 2.33427 D89 2.38042 -0.00033 0.00000 -0.00182 -0.00181 2.37861 D90 -2.22207 -0.00404 0.00000 -0.03829 -0.03827 -2.26034 D91 0.00211 0.00115 0.00000 0.00913 0.00944 0.01155 Item Value Threshold Converged? Maximum Force 0.049390 0.000450 NO RMS Force 0.009610 0.000300 NO Maximum Displacement 0.155119 0.001800 NO RMS Displacement 0.033596 0.001200 NO Predicted change in Energy=-1.900093D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.372861 -0.754651 0.299905 2 6 0 0.131219 -0.751858 0.375314 3 6 0 -0.849458 1.648881 0.625851 4 6 0 -1.943277 0.657961 0.427180 5 1 0 -1.700450 -1.238987 -0.654840 6 1 0 -1.763254 -1.377635 1.148530 7 1 0 -2.554259 0.926139 -0.473333 8 1 0 -2.623314 0.710050 1.320985 9 1 0 -1.117655 2.716358 0.530611 10 1 0 0.548230 -1.793870 0.331075 11 6 0 0.104074 1.304690 1.661705 12 1 0 -0.208901 1.585667 2.687089 13 6 0 0.606838 -0.022621 1.556407 14 1 0 0.575432 -0.579651 2.512703 15 8 0 2.745649 1.719140 -0.548194 16 6 0 2.443038 0.359666 -0.729555 17 8 0 3.274347 -0.481320 -0.418038 18 6 0 1.631318 2.489325 -0.970770 19 8 0 1.688497 3.703436 -0.831506 20 6 0 1.055277 0.224400 -1.309564 21 1 0 0.991780 -0.376734 -2.216073 22 6 0 0.575561 1.586358 -1.500911 23 1 0 0.208321 1.844734 -2.488218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505972 0.000000 3 C 2.481362 2.605388 0.000000 4 C 1.528741 2.508748 1.489239 0.000000 5 H 1.119569 2.157203 3.271719 2.197305 0.000000 6 H 1.122800 2.139740 3.204374 2.167120 1.809783 7 H 2.195143 3.278364 2.153349 1.120777 2.334461 8 H 2.179813 3.258669 2.123954 1.124300 2.924775 9 H 3.488016 3.689488 1.104765 2.220213 4.170096 10 H 2.184385 1.123229 3.727326 3.496902 2.517237 11 C 2.876929 2.425887 1.449373 2.476682 3.884969 12 H 3.539850 3.305149 2.159400 2.995979 4.622973 13 C 2.456395 1.467304 2.404299 2.870790 3.419465 14 H 2.953463 2.189843 3.249134 3.496425 3.955716 15 O 4.878630 3.714019 3.782606 4.905454 5.341318 16 C 4.106406 2.792978 3.786783 4.546072 4.441820 17 O 4.710276 3.252976 4.757439 5.407029 5.037732 18 C 4.600336 3.816740 3.067539 4.252751 5.010070 19 O 5.525083 4.871465 3.575794 4.903977 5.995308 20 C 3.073237 2.155407 3.066431 3.492218 3.188134 21 H 3.473398 2.756187 3.945860 4.083129 3.229401 22 C 3.538306 3.030662 2.560802 3.305148 3.725404 23 H 4.126811 3.866271 3.294645 3.812788 4.063745 6 7 8 9 10 6 H 0.000000 7 H 2.926346 0.000000 8 H 2.264480 1.808602 0.000000 9 H 4.190394 2.505318 2.630013 0.000000 10 H 2.486854 4.203684 4.160316 4.812187 0.000000 11 C 3.308342 3.430514 2.812175 2.182842 3.401312 12 H 3.682979 3.990483 2.909009 2.598979 4.188713 13 C 2.760392 3.874600 3.320559 3.395312 2.154576 14 H 2.822622 4.580260 3.649040 4.202250 2.496912 15 O 5.727049 5.359429 5.773894 4.133205 4.235918 16 C 4.923241 5.035823 5.476805 4.452027 3.058260 17 O 5.351163 5.996386 6.263064 5.514958 3.116998 18 C 5.564884 4.495559 5.149743 3.140469 4.605827 19 O 6.453868 5.083567 5.673208 3.271724 5.733427 20 C 4.068521 3.771004 4.548371 3.783878 2.649945 21 H 4.462350 4.160411 5.173082 4.643405 2.948385 22 C 4.612466 3.359700 4.354746 2.875928 3.844849 23 H 5.243731 3.540541 4.880132 3.410465 4.615561 11 12 13 14 15 11 C 0.000000 12 H 1.108293 0.000000 13 C 1.423241 2.128488 0.000000 14 H 2.120640 2.309586 1.107145 0.000000 15 O 3.468910 4.383404 3.469522 4.400383 0.000000 16 C 3.475909 4.495476 2.956923 3.857785 1.404505 17 O 4.191156 5.103652 3.350290 3.985355 2.266822 18 C 3.265847 4.193201 3.707567 4.761102 1.418974 19 O 3.805323 4.523889 4.555834 5.546845 2.266113 20 C 3.301553 4.407315 2.911342 3.935286 2.381447 21 H 4.318839 5.416054 3.808567 4.751404 3.201650 22 C 3.209949 4.260836 3.454994 4.560777 2.373727 23 H 4.186213 5.198557 4.472676 5.569706 3.196483 16 17 18 19 20 16 C 0.000000 17 O 1.222855 0.000000 18 C 2.291838 3.439445 0.000000 19 O 3.429362 4.494225 1.223409 0.000000 20 C 1.510161 2.493418 2.361460 3.568361 0.000000 21 H 2.204125 2.907573 3.189684 4.364657 1.089565 22 C 2.363732 3.568101 1.486951 2.483697 1.456595 23 H 3.208159 4.369976 2.177859 2.896617 2.175326 21 22 23 21 H 0.000000 22 C 2.130358 0.000000 23 H 2.371244 1.084620 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 2.540022 0.558601 -0.680197 2 6 0 1.312768 1.221876 -0.112867 3 6 0 1.298934 -1.349207 0.308301 4 6 0 2.518480 -0.952357 -0.448700 5 1 0 2.627970 0.799955 -1.769897 6 1 0 3.439157 0.988573 -0.163127 7 1 0 2.572555 -1.507587 -1.420778 8 1 0 3.415436 -1.252756 0.158985 9 1 0 1.071867 -2.429092 0.361182 10 1 0 1.351203 2.337311 -0.239248 11 6 0 1.041260 -0.568175 1.501731 12 1 0 1.594509 -0.905522 2.400857 13 6 0 1.094811 0.837657 1.286366 14 1 0 1.710784 1.371979 2.035264 15 8 0 -2.188591 0.110117 0.433406 16 6 0 -1.479959 1.186464 -0.125119 17 8 0 -1.726226 2.322149 0.255602 18 6 0 -1.722026 -1.092314 -0.158173 19 8 0 -2.185883 -2.148504 0.249296 20 6 0 -0.495739 0.667411 -1.146139 21 1 0 -0.564137 1.132160 -2.129237 22 6 0 -0.697931 -0.774465 -1.188330 23 1 0 -0.877473 -1.218067 -2.161666 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2259503 0.7683642 0.6075390 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.8328741360 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.954810291655E-01 A.U. after 16 cycles Convg = 0.8113D-08 -V/T = 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005577476 0.014136019 -0.013868028 2 6 0.040569509 -0.004198023 -0.009089540 3 6 0.021485126 0.029583313 -0.004582645 4 6 0.014853756 -0.005704028 -0.017746723 5 1 -0.000455258 0.001344275 -0.000463514 6 1 0.001314033 -0.001872267 -0.000316075 7 1 0.000239909 -0.000674458 -0.000331595 8 1 0.000010935 0.001943255 0.000202934 9 1 0.002477321 -0.002010223 -0.007117376 10 1 0.001251472 0.011690303 -0.011397230 11 6 -0.023674557 -0.083187576 -0.013383417 12 1 0.024393903 0.025082167 -0.003438402 13 6 -0.073698784 0.047017660 -0.005909216 14 1 0.035166154 -0.002263897 -0.004241239 15 8 -0.001626977 -0.000086011 0.000589171 16 6 -0.013166220 -0.002996664 0.000902195 17 8 0.001384924 0.009800414 -0.000398687 18 6 -0.011222370 -0.005828421 0.003470091 19 8 0.007324121 -0.006455043 0.001080048 20 6 -0.009151402 0.004067007 0.034125075 21 1 -0.008481899 -0.020547090 0.005341811 22 6 0.008425082 -0.015566036 0.044024612 23 1 -0.022996254 0.006725322 0.002547752 ------------------------------------------------------------------- Cartesian Forces: Max 0.083187576 RMS 0.019942327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036118727 RMS 0.008068320 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03367 0.00026 0.00110 0.00207 0.00550 Eigenvalues --- 0.00709 0.01024 0.01380 0.01457 0.01598 Eigenvalues --- 0.01963 0.02030 0.02406 0.02536 0.02680 Eigenvalues --- 0.02820 0.03219 0.03295 0.03495 0.03573 Eigenvalues --- 0.03721 0.03900 0.04289 0.04417 0.04887 Eigenvalues --- 0.05301 0.05814 0.06852 0.07204 0.07249 Eigenvalues --- 0.07391 0.07569 0.08733 0.10165 0.10217 Eigenvalues --- 0.11043 0.11841 0.15092 0.16422 0.19794 Eigenvalues --- 0.23984 0.25041 0.25958 0.26361 0.26675 Eigenvalues --- 0.27978 0.28998 0.30828 0.31942 0.32203 Eigenvalues --- 0.32251 0.32334 0.33407 0.33479 0.35335 Eigenvalues --- 0.37069 0.38026 0.40305 0.40445 0.45415 Eigenvalues --- 0.49063 1.10521 1.11302 Eigenvectors required to have negative eigenvalues: R11 R14 R7 R15 D32 1 0.62653 0.37691 0.37270 0.18236 -0.13624 D31 D33 D40 D43 D24 1 -0.13204 -0.12855 -0.12281 0.11339 0.10770 RFO step: Lambda0=2.018747788D-02 Lambda=-7.50821907D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.565 Iteration 1 RMS(Cart)= 0.04407626 RMS(Int)= 0.00251363 Iteration 2 RMS(Cart)= 0.00232006 RMS(Int)= 0.00096512 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00096512 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84587 -0.00594 0.00000 -0.01405 -0.01455 2.83133 R2 2.88890 -0.00027 0.00000 0.00025 0.00032 2.88922 R3 2.11568 -0.00005 0.00000 0.00019 0.00019 2.11586 R4 2.12179 0.00034 0.00000 0.00245 0.00245 2.12424 R5 2.12260 0.00282 0.00000 -0.00601 -0.00558 2.11702 R6 2.77280 -0.01296 0.00000 -0.04093 -0.04057 2.73223 R7 4.07313 -0.03612 0.00000 0.00131 0.00123 4.07435 R8 2.81425 -0.00572 0.00000 -0.01322 -0.01267 2.80159 R9 2.08770 0.00314 0.00000 -0.00296 -0.00283 2.08487 R10 2.73892 -0.01234 0.00000 -0.04371 -0.04301 2.69591 R11 4.83921 -0.03434 0.00000 0.15098 0.15039 4.98960 R12 2.11796 -0.00003 0.00000 0.00041 0.00041 2.11837 R13 2.12462 0.00024 0.00000 0.00302 0.00302 2.12764 R14 5.43472 -0.01804 0.00000 0.10283 0.10301 5.53772 R15 5.00767 -0.02528 0.00000 -0.04867 -0.04906 4.95861 R16 2.09437 -0.00371 0.00000 -0.00814 -0.00814 2.08623 R17 2.68954 -0.03605 0.00000 -0.03423 -0.03300 2.65653 R18 2.09220 -0.00352 0.00000 -0.00714 -0.00714 2.08506 R19 2.65413 -0.01104 0.00000 -0.00524 -0.00559 2.64854 R20 2.68147 -0.01177 0.00000 -0.00319 -0.00341 2.67806 R21 2.31086 -0.00590 0.00000 -0.00097 -0.00097 2.30989 R22 2.85379 -0.00654 0.00000 -0.00839 -0.00840 2.84539 R23 2.31191 -0.00594 0.00000 -0.00082 -0.00082 2.31109 R24 2.80993 -0.00565 0.00000 -0.01427 -0.01407 2.79586 R25 2.05898 0.00739 0.00000 0.00759 0.00759 2.06657 R26 2.75257 -0.01051 0.00000 -0.04074 -0.04165 2.71091 R27 2.04963 0.00707 0.00000 0.00601 0.00601 2.05564 A1 1.94634 -0.00029 0.00000 0.01056 0.00947 1.95581 A2 1.91319 0.00037 0.00000 0.00291 0.00334 1.91653 A3 1.88645 -0.00090 0.00000 -0.00878 -0.00861 1.87785 A4 1.94074 0.00312 0.00000 0.00217 0.00233 1.94307 A5 1.89657 -0.00247 0.00000 -0.00768 -0.00726 1.88931 A6 1.87840 0.00004 0.00000 -0.00001 -0.00016 1.87823 A7 1.94669 0.00278 0.00000 0.02797 0.02708 1.97377 A8 1.94439 0.00086 0.00000 0.02764 0.02555 1.96994 A9 1.97129 -0.00819 0.00000 -0.04681 -0.04644 1.92485 A10 1.95241 0.00271 0.00000 0.02076 0.01951 1.97191 A11 1.83916 -0.00192 0.00000 -0.00893 -0.00743 1.83172 A12 2.04106 0.00153 0.00000 0.02484 0.02188 2.06294 A13 2.00484 0.00070 0.00000 0.03419 0.03021 2.03505 A14 1.85634 -0.00954 0.00000 -0.07772 -0.07664 1.77970 A15 2.03844 0.00246 0.00000 0.02695 0.02389 2.06233 A16 1.79431 -0.00402 0.00000 -0.03555 -0.03463 1.75968 A17 1.93039 -0.00033 0.00000 0.01387 0.01390 1.94429 A18 1.93651 0.00314 0.00000 0.00127 0.00114 1.93765 A19 1.91207 -0.00233 0.00000 -0.00581 -0.00577 1.90630 A20 1.92663 0.00077 0.00000 0.00491 0.00465 1.93128 A21 1.88323 -0.00140 0.00000 -0.01437 -0.01420 1.86903 A22 1.87332 -0.00001 0.00000 -0.00093 -0.00091 1.87241 A23 1.99900 0.00638 0.00000 0.04267 0.03889 2.03789 A24 1.98340 0.00786 0.00000 0.02266 0.02236 2.00577 A25 1.98738 0.00077 0.00000 0.03675 0.03192 2.01930 A26 1.99165 0.00810 0.00000 0.02612 0.02550 2.01715 A27 2.02197 0.00611 0.00000 0.03833 0.03424 2.05622 A28 1.97718 0.00021 0.00000 0.03470 0.03010 2.00728 A29 1.89412 -0.00442 0.00000 -0.00829 -0.00863 1.88549 A30 2.07866 -0.01131 0.00000 -0.01928 -0.01928 2.05938 A31 1.91165 0.00446 0.00000 -0.00040 -0.00041 1.91123 A32 2.29288 0.00685 0.00000 0.01967 0.01968 2.31256 A33 2.05788 -0.01101 0.00000 -0.02089 -0.02106 2.03682 A34 1.91150 0.00420 0.00000 -0.00176 -0.00143 1.91006 A35 2.31368 0.00682 0.00000 0.02263 0.02247 2.33615 A36 1.70551 -0.00028 0.00000 -0.02410 -0.02404 1.68147 A37 1.95572 -0.00800 0.00000 -0.06160 -0.06125 1.89447 A38 1.96601 0.00120 0.00000 0.01546 0.01494 1.98095 A39 1.57706 -0.00209 0.00000 -0.02168 -0.02169 1.55538 A40 1.65464 -0.00932 0.00000 -0.06950 -0.06885 1.58579 A41 2.38979 0.00390 0.00000 0.02143 0.02096 2.41075 A42 2.00702 0.00099 0.00000 0.01858 0.01652 2.02353 A43 1.84351 -0.00218 0.00000 0.00230 0.00264 1.84615 A44 1.96859 0.00746 0.00000 0.04428 0.04405 2.01264 A45 1.65507 -0.00142 0.00000 -0.03561 -0.03529 1.61979 A46 1.66795 0.00359 0.00000 -0.00385 -0.00436 1.66359 A47 2.16731 -0.00803 0.00000 -0.04365 -0.04317 2.12414 A48 1.49831 -0.00311 0.00000 -0.03659 -0.03666 1.46165 A49 2.05838 0.00512 0.00000 -0.01221 -0.01272 2.04566 A50 1.92844 -0.00866 0.00000 -0.03666 -0.03586 1.89257 A51 1.86203 -0.00203 0.00000 0.00752 0.00714 1.86917 A52 2.00455 0.00218 0.00000 0.02646 0.02411 2.02866 A53 2.04186 0.00482 0.00000 0.03683 0.03637 2.07823 D1 3.09422 -0.00452 0.00000 0.00688 0.00733 3.10155 D2 0.89887 -0.01089 0.00000 -0.06327 -0.06321 0.83566 D3 -1.16716 -0.00351 0.00000 -0.03944 -0.03968 -1.20684 D4 -1.03205 -0.00046 0.00000 0.01901 0.01937 -1.01268 D5 3.05578 -0.00684 0.00000 -0.05115 -0.05117 3.00461 D6 0.98975 0.00054 0.00000 -0.02732 -0.02764 0.96211 D7 1.01059 -0.00073 0.00000 0.01561 0.01612 1.02672 D8 -1.18476 -0.00711 0.00000 -0.05454 -0.05442 -1.23918 D9 3.03240 0.00027 0.00000 -0.03071 -0.03088 3.00151 D10 -0.02478 -0.00053 0.00000 -0.00773 -0.00741 -0.03220 D11 2.11941 0.00241 0.00000 0.00911 0.00927 2.12869 D12 -2.09850 0.00286 0.00000 0.00509 0.00524 -2.09327 D13 -2.16598 -0.00304 0.00000 -0.02058 -0.02031 -2.18629 D14 -0.02178 -0.00010 0.00000 -0.00374 -0.00363 -0.02541 D15 2.04348 0.00034 0.00000 -0.00775 -0.00766 2.03582 D16 2.05284 -0.00339 0.00000 -0.01708 -0.01698 2.03586 D17 -2.08615 -0.00046 0.00000 -0.00023 -0.00029 -2.08644 D18 -0.02088 -0.00001 0.00000 -0.00425 -0.00433 -0.02521 D19 -0.94685 0.00698 0.00000 0.05642 0.05685 -0.88999 D20 1.39668 0.02304 0.00000 0.18176 0.18252 1.57921 D21 -3.13904 0.00055 0.00000 -0.01799 -0.01780 3.12635 D22 -0.79551 0.01660 0.00000 0.10735 0.10787 -0.68764 D23 1.19689 -0.00375 0.00000 0.00956 0.00992 1.20681 D24 -2.74277 0.01231 0.00000 0.13489 0.13559 -2.60718 D25 2.89459 0.00141 0.00000 0.00225 0.00145 2.89604 D26 -1.27685 -0.00081 0.00000 -0.01445 -0.01416 -1.29101 D27 0.96509 0.00364 0.00000 0.00698 0.00618 0.97128 D28 0.76817 0.00643 0.00000 0.00157 0.00137 0.76954 D29 2.87992 0.00421 0.00000 -0.01513 -0.01425 2.86568 D30 -1.16132 0.00867 0.00000 0.00629 0.00610 -1.15522 D31 2.93567 0.00434 0.00000 -0.05398 -0.05457 2.88110 D32 0.78574 0.00004 0.00000 -0.06857 -0.06912 0.71662 D33 -1.25638 0.00044 0.00000 -0.06180 -0.06233 -1.31871 D34 -0.86106 0.01198 0.00000 0.07933 0.07974 -0.78132 D35 -3.01099 0.00769 0.00000 0.06474 0.06518 -2.94581 D36 1.23008 0.00808 0.00000 0.07151 0.07197 1.30205 D37 1.11113 0.00146 0.00000 0.00487 0.00494 1.11607 D38 -1.03881 -0.00284 0.00000 -0.00972 -0.00961 -1.04842 D39 -3.08092 -0.00244 0.00000 -0.00295 -0.00282 -3.08375 D40 -1.46163 -0.02369 0.00000 -0.20078 -0.20216 -1.66379 D41 0.86425 -0.00779 0.00000 -0.07789 -0.07865 0.78559 D42 1.02584 -0.01642 0.00000 -0.06851 -0.06869 0.95716 D43 -2.93146 -0.00052 0.00000 0.05438 0.05482 -2.87664 D44 2.81317 -0.01011 0.00000 -0.10174 -0.10285 2.71032 D45 -1.14414 0.00579 0.00000 0.02115 0.02065 -1.12348 D46 -3.02318 -0.00144 0.00000 -0.01970 -0.02025 -3.04344 D47 -1.15005 -0.00325 0.00000 -0.01712 -0.01774 -1.16778 D48 1.08612 0.00148 0.00000 0.00125 -0.00010 1.08601 D49 -0.90998 -0.00680 0.00000 -0.03243 -0.03151 -0.94149 D50 0.96316 -0.00861 0.00000 -0.02985 -0.02900 0.93416 D51 -3.08387 -0.00388 0.00000 -0.01148 -0.01136 -3.09523 D52 0.06575 0.00026 0.00000 0.01096 0.01052 0.07627 D53 -2.29836 -0.01797 0.00000 -0.11290 -0.11356 -2.41191 D54 2.39715 0.01869 0.00000 0.13588 0.13604 2.53319 D55 0.03304 0.00046 0.00000 0.01202 0.01197 0.04501 D56 -3.13503 0.00053 0.00000 0.00731 0.00766 -3.12737 D57 0.00473 0.00042 0.00000 0.00454 0.00487 0.00959 D58 3.08651 0.00048 0.00000 -0.00986 -0.01026 3.07625 D59 -0.03991 -0.00014 0.00000 -0.00892 -0.00925 -0.04916 D60 -1.99564 -0.00112 0.00000 -0.00625 -0.00598 -2.00161 D61 -2.40226 -0.00316 0.00000 -0.01272 -0.01254 -2.41480 D62 2.21466 0.00806 0.00000 0.07326 0.07375 2.28842 D63 0.03225 -0.00056 0.00000 0.00196 0.00180 0.03405 D64 1.14382 -0.00126 0.00000 -0.00953 -0.00938 1.13443 D65 0.73720 -0.00330 0.00000 -0.01600 -0.01595 0.72125 D66 -0.92907 0.00791 0.00000 0.06998 0.07035 -0.85872 D67 -3.11148 -0.00070 0.00000 -0.00133 -0.00160 -3.11308 D68 1.75801 0.00293 0.00000 -0.00372 -0.00405 1.75396 D69 2.11843 0.00412 0.00000 -0.01267 -0.01287 2.10556 D70 0.05992 -0.00015 0.00000 0.01054 0.01086 0.07078 D71 -2.23299 -0.00671 0.00000 -0.06776 -0.06843 -2.30143 D72 -1.36538 0.00240 0.00000 -0.00202 -0.00221 -1.36759 D73 -1.00495 0.00359 0.00000 -0.01097 -0.01103 -1.01598 D74 -3.06346 -0.00068 0.00000 0.01225 0.01270 -3.05076 D75 0.92681 -0.00724 0.00000 -0.06606 -0.06659 0.86022 D76 0.09906 0.00035 0.00000 0.00982 0.00962 0.10868 D77 0.14340 0.00277 0.00000 0.01536 0.01547 0.15887 D78 1.78764 -0.00030 0.00000 -0.02786 -0.02800 1.75964 D79 -2.22366 0.00483 0.00000 0.04614 0.04651 -2.17715 D80 0.14175 -0.00220 0.00000 0.01214 0.01176 0.15351 D81 0.18610 0.00022 0.00000 0.01769 0.01761 0.20370 D82 1.83033 -0.00285 0.00000 -0.02554 -0.02586 1.80448 D83 -2.18096 0.00228 0.00000 0.04847 0.04865 -2.13232 D84 -1.74283 0.00130 0.00000 0.03026 0.03010 -1.71273 D85 -1.69849 0.00372 0.00000 0.03580 0.03595 -1.66254 D86 -0.05425 0.00065 0.00000 -0.00742 -0.00751 -0.06177 D87 2.21764 0.00578 0.00000 0.06658 0.06699 2.28462 D88 2.33427 -0.00328 0.00000 -0.02408 -0.02455 2.30972 D89 2.37861 -0.00086 0.00000 -0.01854 -0.01870 2.35991 D90 -2.26034 -0.00392 0.00000 -0.06176 -0.06216 -2.32250 D91 0.01155 0.00121 0.00000 0.01224 0.01234 0.02389 Item Value Threshold Converged? Maximum Force 0.036119 0.000450 NO RMS Force 0.008068 0.000300 NO Maximum Displacement 0.258340 0.001800 NO RMS Displacement 0.044049 0.001200 NO Predicted change in Energy=-2.910009D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.365000 -0.740735 0.256378 2 6 0 0.127155 -0.754766 0.390921 3 6 0 -0.878179 1.660310 0.689443 4 6 0 -1.941733 0.667401 0.405019 5 1 0 -1.662314 -1.201664 -0.719739 6 1 0 -1.786247 -1.382181 1.077777 7 1 0 -2.523910 0.961748 -0.506602 8 1 0 -2.653679 0.686247 1.277041 9 1 0 -1.118972 2.730473 0.571257 10 1 0 0.564494 -1.784079 0.325555 11 6 0 0.093961 1.292820 1.666744 12 1 0 -0.082930 1.641073 2.699319 13 6 0 0.594537 -0.014858 1.541802 14 1 0 0.712139 -0.562128 2.492632 15 8 0 2.711484 1.711795 -0.520765 16 6 0 2.411380 0.354248 -0.697782 17 8 0 3.247803 -0.467893 -0.353394 18 6 0 1.600078 2.468698 -0.968250 19 8 0 1.664916 3.680840 -0.819330 20 6 0 1.039645 0.217408 -1.303426 21 1 0 0.962837 -0.447021 -2.168615 22 6 0 0.571339 1.556755 -1.515053 23 1 0 0.157350 1.824986 -2.484575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498274 0.000000 3 C 2.487882 2.632946 0.000000 4 C 1.528909 2.510588 1.482536 0.000000 5 H 1.119667 2.153017 3.285050 2.199218 0.000000 6 H 1.124099 2.127564 3.198773 2.162768 1.810804 7 H 2.196283 3.283308 2.151034 1.120992 2.338402 8 H 2.176861 3.254960 2.108666 1.125897 2.921325 9 H 3.494133 3.705704 1.103267 2.227294 4.174158 10 H 2.194606 1.120278 3.752004 3.506742 2.527948 11 C 2.872812 2.412765 1.426612 2.475308 3.873274 12 H 3.644815 3.333599 2.161572 3.109180 4.718640 13 C 2.453364 1.445834 2.387801 2.861890 3.408291 14 H 3.057326 2.190093 3.274116 3.593453 4.045536 15 O 4.820433 3.686984 3.788526 4.858010 5.259082 16 C 4.046042 2.762765 3.801498 4.501536 4.360771 17 O 4.660924 3.220985 4.758201 5.366131 4.978140 18 C 4.537826 3.795731 3.089205 4.204160 4.916962 19 O 5.466980 4.848095 3.581378 4.856724 5.909249 20 C 3.022143 2.156055 3.119541 3.465529 3.107256 21 H 3.374268 2.710036 3.999834 4.037580 3.091949 22 C 3.487956 3.028723 2.640384 3.285294 3.637389 23 H 4.051333 3.863225 3.342727 3.754452 3.947966 6 7 8 9 10 6 H 0.000000 7 H 2.923766 0.000000 8 H 2.251786 1.809453 0.000000 9 H 4.197111 2.502803 2.651852 0.000000 10 H 2.500668 4.215482 4.167070 4.824480 0.000000 11 C 3.322303 3.418522 2.840656 2.176728 3.389321 12 H 3.830242 4.086294 3.089227 2.605537 4.217295 13 C 2.784425 3.856738 3.333550 3.378596 2.147161 14 H 2.986007 4.667935 3.790097 4.229169 2.492225 15 O 5.688375 5.288868 5.750550 4.111278 4.188909 16 C 4.877281 4.976213 5.446556 4.440754 3.005103 17 O 5.312799 5.948111 6.230397 5.491198 3.064876 18 C 5.521114 4.414895 5.129611 3.135577 4.564261 19 O 6.414338 5.003752 5.657970 3.253762 5.690960 20 C 4.026721 3.726647 4.529819 3.806516 2.623985 21 H 4.355577 4.111487 5.122112 4.683727 2.857846 22 C 4.573656 3.309316 4.353655 2.930436 3.814322 23 H 5.172412 3.441906 4.832015 3.433222 4.592162 11 12 13 14 15 11 C 0.000000 12 H 1.103984 0.000000 13 C 1.405777 2.130942 0.000000 14 H 2.122515 2.351371 1.103364 0.000000 15 O 3.436882 4.264116 3.423007 4.271846 0.000000 16 C 3.441269 4.406562 2.907386 3.729062 1.401546 17 O 4.138573 4.986038 3.291934 3.812917 2.250932 18 C 3.254884 4.119289 3.671447 4.685301 1.417169 19 O 3.788285 4.426795 4.514293 5.466229 2.249796 20 C 3.297384 4.394196 2.889185 3.889086 2.375036 21 H 4.300229 5.399124 3.753612 4.669403 3.230118 22 C 3.228217 4.265690 3.437276 4.535530 2.364924 23 H 4.185770 5.192718 4.448356 5.547855 3.223812 16 17 18 19 20 16 C 0.000000 17 O 1.222343 0.000000 18 C 2.280848 3.422954 0.000000 19 O 3.411480 4.464820 1.222975 0.000000 20 C 1.505718 2.499632 2.344085 3.552558 0.000000 21 H 2.214420 2.918309 3.216888 4.399173 1.093580 22 C 2.345145 3.551354 1.479506 2.488309 1.434554 23 H 3.230535 4.398878 2.189765 2.913759 2.181253 21 22 23 21 H 0.000000 22 C 2.143719 0.000000 23 H 2.431184 1.087799 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 2.498780 0.555403 -0.701490 2 6 0 1.302986 1.231014 -0.102783 3 6 0 1.330497 -1.357503 0.378076 4 6 0 2.497165 -0.951242 -0.441527 5 1 0 2.552261 0.779573 -1.797183 6 1 0 3.414189 0.994842 -0.219289 7 1 0 2.523401 -1.525354 -1.403988 8 1 0 3.421523 -1.228325 0.138500 9 1 0 1.074936 -2.429702 0.425801 10 1 0 1.307509 2.341849 -0.247860 11 6 0 1.030214 -0.542709 1.509960 12 1 0 1.439892 -0.870622 2.481257 13 6 0 1.066122 0.841868 1.269404 14 1 0 1.542411 1.441162 2.064016 15 8 0 -2.166419 0.099373 0.423025 16 6 0 -1.459030 1.174087 -0.132784 17 8 0 -1.712498 2.298943 0.272894 18 6 0 -1.696426 -1.093882 -0.179984 19 8 0 -2.161018 -2.143189 0.242836 20 6 0 -0.486579 0.658329 -1.160168 21 1 0 -0.497311 1.168383 -2.127457 22 6 0 -0.690663 -0.760665 -1.212624 23 1 0 -0.817734 -1.241014 -2.180314 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2255435 0.7798696 0.6183264 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.2183776047 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.657887241456E-01 A.U. after 17 cycles Convg = 0.5503D-08 -V/T = 1.0014 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 0.003122675 0.012761652 -0.013643405 2 6 0.031180164 -0.008349623 0.001549884 3 6 0.015315546 0.024330515 0.003370124 4 6 0.011998314 -0.005271290 -0.017585854 5 1 -0.000772991 0.001533686 -0.000497166 6 1 0.001042115 -0.001989932 -0.000687764 7 1 0.000211604 -0.000932713 -0.000357902 8 1 -0.000315997 0.001708994 -0.000203929 9 1 0.000390831 -0.001912171 -0.004623447 10 1 -0.000077103 0.009991267 -0.009927802 11 6 -0.029823953 -0.050115194 -0.007208589 12 1 0.023046366 0.023404652 -0.005232918 13 6 -0.056618531 0.017777247 -0.003183609 14 1 0.032855852 -0.001329667 -0.006025898 15 8 -0.000790617 0.000200698 0.000743043 16 6 -0.007403159 -0.004959116 0.004485897 17 8 0.001257481 0.005407533 -0.001264768 18 6 -0.008531462 0.000497757 0.006065814 19 8 0.004448362 -0.003655581 -0.000337571 20 6 -0.002588462 0.007379854 0.015223301 21 1 -0.009089479 -0.016667753 0.008809030 22 6 0.012383304 -0.015063137 0.024388200 23 1 -0.021240863 0.005252319 0.006145331 ------------------------------------------------------------------- Cartesian Forces: Max 0.056618531 RMS 0.014579022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023886878 RMS 0.005923811 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04509 0.00026 0.00125 0.00206 0.00557 Eigenvalues --- 0.00708 0.01021 0.01384 0.01426 0.01601 Eigenvalues --- 0.01962 0.02121 0.02345 0.02567 0.02659 Eigenvalues --- 0.02881 0.03236 0.03282 0.03455 0.03571 Eigenvalues --- 0.03743 0.03884 0.04264 0.04385 0.04781 Eigenvalues --- 0.05312 0.05766 0.06692 0.07078 0.07167 Eigenvalues --- 0.07272 0.07529 0.08665 0.10034 0.10146 Eigenvalues --- 0.10962 0.11810 0.15103 0.16310 0.19763 Eigenvalues --- 0.24043 0.24992 0.25941 0.26389 0.26635 Eigenvalues --- 0.27912 0.28969 0.30794 0.31931 0.32191 Eigenvalues --- 0.32251 0.32333 0.33395 0.33445 0.35343 Eigenvalues --- 0.37058 0.37982 0.40308 0.40444 0.45369 Eigenvalues --- 0.49072 1.10520 1.11299 Eigenvectors required to have negative eigenvalues: R11 R7 R14 R15 D40 1 0.56710 0.40269 0.34194 0.19311 -0.15458 D20 D32 D31 D24 D33 1 0.13548 -0.12976 -0.12261 0.12232 -0.12077 RFO step: Lambda0=1.742410182D-03 Lambda=-6.04000928D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.744 Iteration 1 RMS(Cart)= 0.06036340 RMS(Int)= 0.00314806 Iteration 2 RMS(Cart)= 0.00306406 RMS(Int)= 0.00103667 Iteration 3 RMS(Cart)= 0.00001171 RMS(Int)= 0.00103658 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00103658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83133 -0.00207 0.00000 -0.00865 -0.00903 2.82230 R2 2.88922 0.00064 0.00000 -0.00176 -0.00219 2.88703 R3 2.11586 0.00001 0.00000 0.00017 0.00017 2.11603 R4 2.12424 0.00024 0.00000 0.00201 0.00201 2.12625 R5 2.11702 0.00004 0.00000 -0.00845 -0.00836 2.10866 R6 2.73223 -0.01092 0.00000 -0.05472 -0.05406 2.67817 R7 4.07435 -0.02389 0.00000 -0.07705 -0.07778 3.99657 R8 2.80159 -0.00143 0.00000 0.00062 0.00068 2.80226 R9 2.08487 0.00097 0.00000 0.00352 0.00373 2.08860 R10 2.69591 -0.01038 0.00000 -0.04973 -0.04925 2.64666 R11 4.98960 -0.02357 0.00000 -0.08072 -0.08033 4.90927 R12 2.11837 -0.00006 0.00000 -0.00035 -0.00035 2.11802 R13 2.12764 0.00007 0.00000 0.00148 0.00148 2.12912 R14 5.53772 -0.01182 0.00000 -0.03463 -0.03502 5.50270 R15 4.95861 -0.01835 0.00000 -0.09993 -0.09982 4.85880 R16 2.08623 -0.00120 0.00000 -0.00766 -0.00766 2.07857 R17 2.65653 -0.00993 0.00000 0.01211 0.01342 2.66996 R18 2.08506 -0.00103 0.00000 -0.00652 -0.00652 2.07854 R19 2.64854 -0.00487 0.00000 -0.00003 -0.00032 2.64822 R20 2.67806 -0.00553 0.00000 -0.00432 -0.00458 2.67348 R21 2.30989 -0.00313 0.00000 -0.00200 -0.00200 2.30790 R22 2.84539 -0.00237 0.00000 -0.00221 -0.00213 2.84326 R23 2.31109 -0.00343 0.00000 -0.00250 -0.00250 2.30859 R24 2.79586 -0.00129 0.00000 0.00239 0.00252 2.79838 R25 2.06657 0.00380 0.00000 0.00402 0.00402 2.07058 R26 2.71091 -0.00796 0.00000 -0.04459 -0.04515 2.66577 R27 2.05564 0.00390 0.00000 0.00511 0.00511 2.06076 A1 1.95581 0.00034 0.00000 0.00900 0.00801 1.96382 A2 1.91653 0.00058 0.00000 0.00629 0.00665 1.92318 A3 1.87785 -0.00108 0.00000 -0.01154 -0.01132 1.86653 A4 1.94307 0.00137 0.00000 -0.00079 -0.00073 1.94234 A5 1.88931 -0.00134 0.00000 -0.00287 -0.00241 1.88690 A6 1.87823 0.00000 0.00000 -0.00107 -0.00121 1.87703 A7 1.97377 0.00306 0.00000 0.03049 0.02853 2.00230 A8 1.96994 0.00229 0.00000 0.03632 0.03408 2.00402 A9 1.92485 -0.00845 0.00000 -0.07381 -0.07329 1.85156 A10 1.97191 0.00149 0.00000 0.02007 0.01824 1.99015 A11 1.83172 -0.00140 0.00000 -0.01338 -0.01221 1.81951 A12 2.06294 0.00112 0.00000 0.00484 0.00418 2.06712 A13 2.03505 0.00154 0.00000 0.02636 0.02363 2.05868 A14 1.77970 -0.00929 0.00000 -0.08149 -0.08088 1.69882 A15 2.06233 0.00107 0.00000 0.01228 0.01144 2.07377 A16 1.75968 -0.00298 0.00000 -0.02344 -0.02249 1.73719 A17 1.94429 0.00086 0.00000 0.01699 0.01648 1.96077 A18 1.93765 0.00150 0.00000 0.00134 0.00131 1.93895 A19 1.90630 -0.00168 0.00000 -0.00821 -0.00791 1.89839 A20 1.93128 0.00037 0.00000 0.00071 0.00070 1.93199 A21 1.86903 -0.00126 0.00000 -0.01173 -0.01148 1.85754 A22 1.87241 0.00005 0.00000 -0.00045 -0.00054 1.87187 A23 2.03789 0.00485 0.00000 0.04896 0.04418 2.08207 A24 2.00577 0.00441 0.00000 0.02011 0.01895 2.02471 A25 2.01930 0.00121 0.00000 0.03052 0.02448 2.04378 A26 2.01715 0.00437 0.00000 0.01899 0.01835 2.03549 A27 2.05622 0.00412 0.00000 0.03742 0.03218 2.08840 A28 2.00728 0.00140 0.00000 0.03714 0.03165 2.03893 A29 1.88549 -0.00214 0.00000 -0.00399 -0.00427 1.88122 A30 2.05938 -0.00597 0.00000 -0.01312 -0.01319 2.04619 A31 1.91123 0.00177 0.00000 -0.00310 -0.00295 1.90828 A32 2.31256 0.00420 0.00000 0.01622 0.01615 2.32871 A33 2.03682 -0.00564 0.00000 -0.00953 -0.00966 2.02715 A34 1.91006 0.00140 0.00000 -0.00585 -0.00563 1.90444 A35 2.33615 0.00425 0.00000 0.01551 0.01538 2.35153 A36 1.68147 -0.00096 0.00000 -0.01311 -0.01295 1.66852 A37 1.89447 -0.00719 0.00000 -0.07028 -0.06966 1.82481 A38 1.98095 0.00113 0.00000 0.00069 0.00043 1.98138 A39 1.55538 -0.00224 0.00000 -0.01746 -0.01762 1.53775 A40 1.58579 -0.00782 0.00000 -0.07504 -0.07421 1.51158 A41 2.41075 0.00277 0.00000 0.00981 0.00968 2.42043 A42 2.02353 0.00089 0.00000 0.01442 0.01195 2.03548 A43 1.84615 -0.00058 0.00000 0.00497 0.00496 1.85111 A44 2.01264 0.00574 0.00000 0.05347 0.05274 2.06538 A45 1.61979 -0.00180 0.00000 -0.02008 -0.02022 1.59957 A46 1.66359 0.00373 0.00000 0.03040 0.03036 1.69396 A47 2.12414 -0.00749 0.00000 -0.07706 -0.07702 2.04712 A48 1.46165 -0.00296 0.00000 -0.02554 -0.02560 1.43605 A49 2.04566 0.00448 0.00000 0.03259 0.03252 2.07818 A50 1.89257 -0.00764 0.00000 -0.07744 -0.07706 1.81551 A51 1.86917 -0.00043 0.00000 0.00809 0.00797 1.87714 A52 2.02866 0.00178 0.00000 0.01914 0.01660 2.04526 A53 2.07823 0.00328 0.00000 0.03033 0.03034 2.10857 D1 3.10155 -0.00159 0.00000 0.01868 0.01951 3.12106 D2 0.83566 -0.00855 0.00000 -0.07022 -0.07043 0.76523 D3 -1.20684 -0.00265 0.00000 -0.02745 -0.02739 -1.23423 D4 -1.01268 0.00084 0.00000 0.02870 0.02934 -0.98335 D5 3.00461 -0.00612 0.00000 -0.06020 -0.06060 2.94400 D6 0.96211 -0.00021 0.00000 -0.01743 -0.01756 0.94454 D7 1.02672 0.00054 0.00000 0.02429 0.02505 1.05177 D8 -1.23918 -0.00642 0.00000 -0.06461 -0.06489 -1.30407 D9 3.00151 -0.00051 0.00000 -0.02184 -0.02185 2.97966 D10 -0.03220 -0.00019 0.00000 0.00104 0.00114 -0.03106 D11 2.12869 0.00200 0.00000 0.01525 0.01521 2.14390 D12 -2.09327 0.00191 0.00000 0.01040 0.01043 -2.08284 D13 -2.18629 -0.00221 0.00000 -0.01321 -0.01299 -2.19928 D14 -0.02541 -0.00002 0.00000 0.00101 0.00108 -0.02433 D15 2.03582 -0.00011 0.00000 -0.00384 -0.00370 2.03212 D16 2.03586 -0.00217 0.00000 -0.00967 -0.00961 2.02625 D17 -2.08644 0.00002 0.00000 0.00455 0.00446 -2.08198 D18 -0.02521 -0.00007 0.00000 -0.00030 -0.00032 -0.02553 D19 -0.88999 0.00721 0.00000 0.07004 0.07035 -0.81964 D20 1.57921 0.02198 0.00000 0.21882 0.21962 1.79883 D21 3.12635 -0.00054 0.00000 -0.02405 -0.02412 3.10223 D22 -0.68764 0.01423 0.00000 0.12472 0.12515 -0.56248 D23 1.20681 -0.00271 0.00000 -0.00838 -0.00844 1.19837 D24 -2.60718 0.01206 0.00000 0.14040 0.14083 -2.46635 D25 2.89604 0.00149 0.00000 0.01341 0.01335 2.90939 D26 -1.29101 -0.00028 0.00000 0.00069 0.00087 -1.29014 D27 0.97128 0.00231 0.00000 0.01423 0.01416 0.98544 D28 0.76954 0.00418 0.00000 0.01812 0.01749 0.78703 D29 2.86568 0.00241 0.00000 0.00541 0.00501 2.87068 D30 -1.15522 0.00500 0.00000 0.01895 0.01830 -1.13692 D31 2.88110 0.00190 0.00000 -0.01199 -0.01218 2.86893 D32 0.71662 -0.00092 0.00000 -0.02646 -0.02648 0.69013 D33 -1.31871 -0.00044 0.00000 -0.01955 -0.01965 -1.33836 D34 -0.78132 0.00948 0.00000 0.07643 0.07624 -0.70508 D35 -2.94581 0.00665 0.00000 0.06195 0.06193 -2.88387 D36 1.30205 0.00713 0.00000 0.06887 0.06876 1.37081 D37 1.11607 0.00097 0.00000 0.01007 0.00994 1.12601 D38 -1.04842 -0.00186 0.00000 -0.00441 -0.00436 -1.05278 D39 -3.08375 -0.00138 0.00000 0.00251 0.00247 -3.08128 D40 -1.66379 -0.02236 0.00000 -0.22212 -0.22340 -1.88719 D41 0.78559 -0.00782 0.00000 -0.07632 -0.07659 0.70900 D42 0.95716 -0.01477 0.00000 -0.13603 -0.13685 0.82031 D43 -2.87664 -0.00023 0.00000 0.00977 0.00996 -2.86669 D44 2.71032 -0.01019 0.00000 -0.12186 -0.12304 2.58727 D45 -1.12348 0.00435 0.00000 0.02394 0.02376 -1.09972 D46 -3.04344 -0.00189 0.00000 -0.02185 -0.02211 -3.06555 D47 -1.16778 -0.00222 0.00000 -0.01351 -0.01433 -1.18211 D48 1.08601 0.00073 0.00000 0.00538 0.00324 1.08925 D49 -0.94149 -0.00452 0.00000 -0.03001 -0.02866 -0.97015 D50 0.93416 -0.00485 0.00000 -0.02167 -0.02088 0.91328 D51 -3.09523 -0.00189 0.00000 -0.00279 -0.00331 -3.09854 D52 0.07627 -0.00004 0.00000 -0.00146 -0.00136 0.07491 D53 -2.41191 -0.01540 0.00000 -0.14637 -0.14671 -2.55862 D54 2.53319 0.01580 0.00000 0.15029 0.15020 2.68338 D55 0.04501 0.00044 0.00000 0.00537 0.00485 0.04985 D56 -3.12737 0.00037 0.00000 0.00721 0.00736 -3.12001 D57 0.00959 0.00046 0.00000 0.00855 0.00868 0.01828 D58 3.07625 0.00059 0.00000 0.00163 0.00126 3.07751 D59 -0.04916 -0.00012 0.00000 -0.00473 -0.00488 -0.05404 D60 -2.00161 -0.00126 0.00000 -0.00551 -0.00539 -2.00700 D61 -2.41480 -0.00244 0.00000 -0.01314 -0.01309 -2.42789 D62 2.28842 0.00736 0.00000 0.07896 0.07899 2.36740 D63 0.03405 -0.00056 0.00000 -0.00832 -0.00845 0.02561 D64 1.13443 -0.00118 0.00000 -0.00403 -0.00389 1.13054 D65 0.72125 -0.00236 0.00000 -0.01166 -0.01160 0.70965 D66 -0.85872 0.00743 0.00000 0.08044 0.08048 -0.77824 D67 -3.11308 -0.00049 0.00000 -0.00684 -0.00696 -3.12004 D68 1.75396 0.00314 0.00000 0.02625 0.02614 1.78009 D69 2.10556 0.00365 0.00000 0.02696 0.02696 2.13253 D70 0.07078 -0.00016 0.00000 -0.00002 0.00007 0.07085 D71 -2.30143 -0.00623 0.00000 -0.07097 -0.07174 -2.37317 D72 -1.36759 0.00240 0.00000 0.01877 0.01878 -1.34881 D73 -1.01598 0.00291 0.00000 0.01948 0.01961 -0.99637 D74 -3.05076 -0.00091 0.00000 -0.00750 -0.00729 -3.05805 D75 0.86022 -0.00697 0.00000 -0.07845 -0.07910 0.78112 D76 0.10868 0.00035 0.00000 0.00301 0.00310 0.11178 D77 0.15887 0.00183 0.00000 0.00755 0.00789 0.16676 D78 1.75964 -0.00041 0.00000 -0.00757 -0.00745 1.75219 D79 -2.17715 0.00501 0.00000 0.05956 0.05983 -2.11732 D80 0.15351 -0.00129 0.00000 -0.00058 -0.00103 0.15248 D81 0.20370 0.00019 0.00000 0.00395 0.00376 0.20746 D82 1.80448 -0.00205 0.00000 -0.01116 -0.01159 1.79289 D83 -2.13232 0.00337 0.00000 0.05596 0.05570 -2.07662 D84 -1.71273 0.00132 0.00000 0.01538 0.01540 -1.69733 D85 -1.66254 0.00280 0.00000 0.01992 0.02019 -1.64235 D86 -0.06177 0.00055 0.00000 0.00480 0.00485 -0.05692 D87 2.28462 0.00598 0.00000 0.07193 0.07213 2.35676 D88 2.30972 -0.00373 0.00000 -0.04861 -0.04939 2.26033 D89 2.35991 -0.00226 0.00000 -0.04408 -0.04460 2.31531 D90 -2.32250 -0.00450 0.00000 -0.05919 -0.05994 -2.38245 D91 0.02389 0.00092 0.00000 0.00793 0.00734 0.03123 Item Value Threshold Converged? Maximum Force 0.023887 0.000450 NO RMS Force 0.005924 0.000300 NO Maximum Displacement 0.310959 0.001800 NO RMS Displacement 0.061987 0.001200 NO Predicted change in Energy=-3.860552D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.341297 -0.723950 0.197404 2 6 0 0.136121 -0.764328 0.412196 3 6 0 -0.880753 1.678829 0.717101 4 6 0 -1.916411 0.683227 0.349456 5 1 0 -1.598953 -1.162848 -0.800009 6 1 0 -1.805347 -1.378579 0.986143 7 1 0 -2.458425 0.999974 -0.579041 8 1 0 -2.667089 0.679229 1.189618 9 1 0 -1.117099 2.752064 0.599369 10 1 0 0.592095 -1.779445 0.330006 11 6 0 0.091652 1.300206 1.651239 12 1 0 0.059988 1.727499 2.664286 13 6 0 0.596724 -0.012978 1.522084 14 1 0 0.876692 -0.530670 2.451293 15 8 0 2.668513 1.693026 -0.487500 16 6 0 2.371237 0.334706 -0.662007 17 8 0 3.220548 -0.472195 -0.316865 18 6 0 1.548053 2.439847 -0.921476 19 8 0 1.616748 3.650241 -0.770929 20 6 0 0.998214 0.198298 -1.262000 21 1 0 0.889274 -0.522268 -2.080222 22 6 0 0.526577 1.512917 -1.460249 23 1 0 0.039090 1.796677 -2.393542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493495 0.000000 3 C 2.501107 2.663835 0.000000 4 C 1.527751 2.512416 1.482893 0.000000 5 H 1.119755 2.153773 3.300389 2.197736 0.000000 6 H 1.125163 2.115660 3.205465 2.160730 1.810933 7 H 2.196077 3.290437 2.151715 1.120810 2.337802 8 H 2.170513 3.247496 2.100826 1.126680 2.914238 9 H 3.506353 3.737728 1.105239 2.231914 4.185329 10 H 2.206730 1.115854 3.778728 3.515357 2.541224 11 C 2.874750 2.408216 1.400551 2.471360 3.864376 12 H 3.749494 3.359600 2.163075 3.217933 4.807030 13 C 2.452791 1.417228 2.386032 2.859302 3.396368 14 H 3.168098 2.181963 3.313295 3.700363 4.135146 15 O 4.731748 3.641573 3.748140 4.768827 5.144409 16 C 3.955028 2.712477 3.779424 4.419100 4.245483 17 O 4.597638 3.182854 4.745172 5.307290 4.892650 18 C 4.428301 3.746861 3.027075 4.086990 4.785166 19 O 5.368542 4.804213 3.512579 4.747804 5.788558 20 C 2.907527 2.114896 3.104727 3.365558 2.968406 21 H 3.194323 2.614953 3.975278 3.902361 2.870638 22 C 3.352662 2.973945 2.597875 3.151445 3.480448 23 H 3.869371 3.800043 3.245936 3.547928 3.739161 6 7 8 9 10 6 H 0.000000 7 H 2.921272 0.000000 8 H 2.240218 1.809578 0.000000 9 H 4.205412 2.501524 2.654714 0.000000 10 H 2.517725 4.225779 4.172086 4.850616 0.000000 11 C 3.349156 3.401056 2.865199 2.162268 3.388267 12 H 3.992913 4.170235 3.272685 2.588271 4.246253 13 C 2.814613 3.843792 3.352934 3.381427 2.131074 14 H 3.171584 4.759075 3.951464 4.263938 2.477962 15 O 5.623327 5.174378 5.684115 4.078443 4.127697 16 C 4.805788 4.875971 5.378842 4.427547 2.935825 17 O 5.270577 5.872542 6.185430 5.481835 3.006012 18 C 5.428138 4.271108 5.032288 3.084394 4.503608 19 O 6.331435 4.864953 5.569733 3.187219 5.634134 20 C 3.924365 3.613512 4.435784 3.802758 2.571164 21 H 4.170953 3.972134 4.978270 4.682627 2.734594 22 C 4.447860 3.154342 4.232769 2.911904 3.748193 23 H 4.990639 3.188217 4.627217 3.347694 4.529037 11 12 13 14 15 11 C 0.000000 12 H 1.099930 0.000000 13 C 1.412880 2.149877 0.000000 14 H 2.146737 2.410746 1.099917 0.000000 15 O 3.371753 4.091375 3.352788 4.097798 0.000000 16 C 3.388185 4.283219 2.835495 3.560221 1.401378 17 O 4.099368 4.869810 3.236829 3.627641 2.240991 18 C 3.168398 3.947083 3.590593 4.544256 1.414745 19 O 3.703442 4.233337 4.440443 5.330142 2.239917 20 C 3.243920 4.316763 2.820807 3.786120 2.371489 21 H 4.228641 5.315968 3.649872 4.531540 3.257297 22 C 3.148930 4.156385 3.350759 4.427074 2.359357 23 H 4.075475 5.058345 4.349475 5.439720 3.249246 16 17 18 19 20 16 C 0.000000 17 O 1.221287 0.000000 18 C 2.275208 3.412151 0.000000 19 O 3.402042 4.446664 1.221654 0.000000 20 C 1.504590 2.506314 2.332986 3.541136 0.000000 21 H 2.223050 2.923486 3.248200 4.433204 1.095705 22 C 2.329837 3.536308 1.480840 2.496355 1.410662 23 H 3.251843 4.425160 2.204000 2.925334 2.180624 21 22 23 21 H 0.000000 22 C 2.158216 0.000000 23 H 2.489676 1.090505 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 2.439450 0.577458 -0.691420 2 6 0 1.273835 1.259343 -0.053531 3 6 0 1.321643 -1.360350 0.427036 4 6 0 2.449482 -0.928308 -0.433366 5 1 0 2.465923 0.802163 -1.788078 6 1 0 3.367948 1.017162 -0.232570 7 1 0 2.455902 -1.502489 -1.395909 8 1 0 3.393454 -1.194837 0.120969 9 1 0 1.072698 -2.436429 0.467456 10 1 0 1.241512 2.364846 -0.201680 11 6 0 0.974171 -0.545807 1.512082 12 1 0 1.204184 -0.882935 2.533495 13 6 0 0.996344 0.846619 1.273569 14 1 0 1.289739 1.489871 2.116162 15 8 0 -2.141428 0.072680 0.381050 16 6 0 -1.435042 1.159608 -0.151364 17 8 0 -1.727380 2.271759 0.259976 18 6 0 -1.627345 -1.106769 -0.207272 19 8 0 -2.091467 -2.159612 0.203276 20 6 0 -0.430114 0.658350 -1.152689 21 1 0 -0.358657 1.211609 -2.095752 22 6 0 -0.599404 -0.741006 -1.208491 23 1 0 -0.628625 -1.262395 -2.165831 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2272612 0.8117740 0.6379020 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.2375430878 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.271276483317E-01 A.U. after 16 cycles Convg = 0.3817D-08 -V/T = 1.0006 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 0.000869640 0.010204985 -0.011493000 2 6 0.018869557 -0.012653123 0.001031087 3 6 0.007785799 0.019820279 -0.003144825 4 6 0.009153269 -0.003369979 -0.014484051 5 1 -0.000515801 0.001531435 -0.000545513 6 1 0.000376589 -0.001935156 -0.001031407 7 1 0.000420556 -0.001100708 -0.000485806 8 1 -0.000789717 0.001534452 -0.000568638 9 1 -0.000990149 -0.003226337 -0.002780567 10 1 -0.001254646 0.006407187 -0.008547894 11 6 -0.020482674 -0.041741883 0.002812556 12 1 0.020509221 0.019121026 -0.006836543 13 6 -0.043559681 0.017365279 0.008308691 14 1 0.027719639 0.000995631 -0.007085249 15 8 -0.000118943 -0.000097212 0.001042938 16 6 -0.002954613 -0.004007382 0.004901857 17 8 0.001474420 0.001897752 -0.001489351 18 6 -0.006881073 0.001289882 0.005612833 19 8 0.002259339 -0.000966913 -0.001070617 20 6 0.006695788 -0.001601271 0.005081140 21 1 -0.008338555 -0.012343261 0.009375198 22 6 0.008254527 -0.001285023 0.012485622 23 1 -0.018502493 0.004160340 0.008911539 ------------------------------------------------------------------- Cartesian Forces: Max 0.043559681 RMS 0.011391502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018560690 RMS 0.004446870 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04365 -0.00086 0.00032 0.00206 0.00554 Eigenvalues --- 0.00708 0.01018 0.01329 0.01441 0.01589 Eigenvalues --- 0.01952 0.02116 0.02326 0.02525 0.02618 Eigenvalues --- 0.02893 0.03186 0.03280 0.03398 0.03565 Eigenvalues --- 0.03705 0.03863 0.04231 0.04358 0.04569 Eigenvalues --- 0.05183 0.05703 0.06602 0.06883 0.07113 Eigenvalues --- 0.07235 0.07457 0.08560 0.09902 0.10053 Eigenvalues --- 0.10869 0.11787 0.15110 0.16198 0.19767 Eigenvalues --- 0.23926 0.24944 0.25933 0.26348 0.26595 Eigenvalues --- 0.27922 0.28951 0.30768 0.31925 0.32174 Eigenvalues --- 0.32250 0.32332 0.33388 0.33434 0.35344 Eigenvalues --- 0.37046 0.37972 0.40303 0.40444 0.45318 Eigenvalues --- 0.49125 1.10520 1.11299 Eigenvectors required to have negative eigenvalues: R11 R7 R14 R15 D40 1 0.57677 0.41336 0.34399 0.20366 -0.14545 D32 D20 D33 D31 D24 1 -0.12855 0.12632 -0.12025 -0.11995 0.11454 RFO step: Lambda0=1.036280555D-03 Lambda=-4.71461545D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.465 Iteration 1 RMS(Cart)= 0.04905021 RMS(Int)= 0.00201854 Iteration 2 RMS(Cart)= 0.00196155 RMS(Int)= 0.00073768 Iteration 3 RMS(Cart)= 0.00000267 RMS(Int)= 0.00073767 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82230 0.00123 0.00000 -0.00641 -0.00609 2.81621 R2 2.88703 0.00098 0.00000 -0.00140 -0.00165 2.88538 R3 2.11603 0.00000 0.00000 0.00062 0.00062 2.11665 R4 2.12625 0.00025 0.00000 0.00162 0.00162 2.12787 R5 2.10866 0.00030 0.00000 -0.01008 -0.01021 2.09845 R6 2.67817 0.00122 0.00000 -0.01021 -0.00958 2.66859 R7 3.99657 -0.01446 0.00000 0.09379 0.09318 4.08975 R8 2.80226 0.00060 0.00000 0.00086 0.00034 2.80260 R9 2.08860 -0.00040 0.00000 0.00171 0.00182 2.09041 R10 2.64666 -0.00003 0.00000 -0.00461 -0.00467 2.64199 R11 4.90927 -0.01667 0.00000 -0.15188 -0.15189 4.75738 R12 2.11802 -0.00011 0.00000 -0.00041 -0.00041 2.11761 R13 2.12912 0.00010 0.00000 0.00088 0.00088 2.13000 R14 5.50270 -0.00950 0.00000 -0.10895 -0.10912 5.39359 R15 4.85880 -0.01231 0.00000 0.05296 0.05347 4.91227 R16 2.07857 0.00054 0.00000 -0.00206 -0.00206 2.07651 R17 2.66996 -0.00876 0.00000 -0.03051 -0.02987 2.64009 R18 2.07854 0.00060 0.00000 -0.00170 -0.00170 2.07684 R19 2.64822 -0.00101 0.00000 0.00440 0.00430 2.65252 R20 2.67348 -0.00066 0.00000 -0.00297 -0.00315 2.67033 R21 2.30790 -0.00065 0.00000 -0.00010 -0.00010 2.30779 R22 2.84326 0.00013 0.00000 -0.00651 -0.00640 2.83686 R23 2.30859 -0.00096 0.00000 -0.00046 -0.00046 2.30813 R24 2.79838 -0.00077 0.00000 0.00167 0.00166 2.80005 R25 2.07058 0.00195 0.00000 -0.00134 -0.00134 2.06924 R26 2.66577 0.00263 0.00000 -0.00326 -0.00345 2.66232 R27 2.06076 0.00173 0.00000 0.00021 0.00021 2.06097 A1 1.96382 0.00020 0.00000 0.00335 0.00350 1.96732 A2 1.92318 0.00054 0.00000 0.00565 0.00549 1.92866 A3 1.86653 -0.00063 0.00000 -0.00595 -0.00587 1.86066 A4 1.94234 0.00077 0.00000 -0.00358 -0.00365 1.93870 A5 1.88690 -0.00084 0.00000 0.00284 0.00281 1.88971 A6 1.87703 -0.00014 0.00000 -0.00277 -0.00274 1.87428 A7 2.00230 0.00231 0.00000 0.02684 0.02440 2.02670 A8 2.00402 0.00186 0.00000 0.03002 0.02791 2.03193 A9 1.85156 -0.00684 0.00000 -0.06815 -0.06762 1.78393 A10 1.99015 0.00162 0.00000 0.02719 0.02504 2.01519 A11 1.81951 -0.00100 0.00000 -0.02609 -0.02566 1.79385 A12 2.06712 0.00033 0.00000 -0.00406 -0.00390 2.06322 A13 2.05868 0.00124 0.00000 0.01296 0.01259 2.07127 A14 1.69882 -0.00708 0.00000 -0.03975 -0.03997 1.65885 A15 2.07377 0.00067 0.00000 -0.00211 -0.00212 2.07165 A16 1.73719 -0.00145 0.00000 0.00680 0.00744 1.74463 A17 1.96077 0.00114 0.00000 0.00966 0.00891 1.96968 A18 1.93895 0.00097 0.00000 0.00108 0.00115 1.94010 A19 1.89839 -0.00156 0.00000 -0.00647 -0.00612 1.89226 A20 1.93199 -0.00001 0.00000 0.00023 0.00056 1.93255 A21 1.85754 -0.00070 0.00000 -0.00350 -0.00340 1.85415 A22 1.87187 -0.00001 0.00000 -0.00192 -0.00204 1.86983 A23 2.08207 0.00296 0.00000 0.01525 0.01177 2.09384 A24 2.02471 0.00321 0.00000 0.01563 0.01465 2.03936 A25 2.04378 0.00016 0.00000 0.03179 0.02858 2.07236 A26 2.03549 0.00240 0.00000 0.01291 0.01283 2.04833 A27 2.08840 0.00264 0.00000 0.00482 0.00108 2.08948 A28 2.03893 0.00090 0.00000 0.04025 0.03705 2.07598 A29 1.88122 0.00049 0.00000 0.00106 0.00090 1.88212 A30 2.04619 -0.00223 0.00000 -0.00639 -0.00647 2.03971 A31 1.90828 0.00010 0.00000 -0.00181 -0.00164 1.90664 A32 2.32871 0.00213 0.00000 0.00819 0.00810 2.33681 A33 2.02715 -0.00227 0.00000 -0.00098 -0.00098 2.02617 A34 1.90444 0.00052 0.00000 -0.00141 -0.00142 1.90302 A35 2.35153 0.00176 0.00000 0.00244 0.00244 2.35397 A36 1.66852 0.00006 0.00000 0.00031 0.00046 1.66899 A37 1.82481 -0.00538 0.00000 -0.03984 -0.03922 1.78559 A38 1.98138 -0.00061 0.00000 -0.03328 -0.03333 1.94805 A39 1.53775 -0.00075 0.00000 0.00268 0.00251 1.54027 A40 1.51158 -0.00592 0.00000 -0.03201 -0.03141 1.48017 A41 2.42043 0.00068 0.00000 -0.03909 -0.03924 2.38119 A42 2.03548 0.00051 0.00000 0.01599 0.01467 2.05015 A43 1.85111 -0.00045 0.00000 0.00312 0.00280 1.85391 A44 2.06538 0.00472 0.00000 0.04113 0.03997 2.10535 A45 1.59957 -0.00104 0.00000 -0.00909 -0.00912 1.59044 A46 1.69396 0.00293 0.00000 0.04402 0.04379 1.73774 A47 2.04712 -0.00680 0.00000 -0.08262 -0.08248 1.96464 A48 1.43605 -0.00158 0.00000 -0.01714 -0.01702 1.41902 A49 2.07818 0.00333 0.00000 0.05095 0.05084 2.12902 A50 1.81551 -0.00685 0.00000 -0.08280 -0.08243 1.73308 A51 1.87714 -0.00066 0.00000 0.00033 0.00041 1.87755 A52 2.04526 0.00133 0.00000 0.01717 0.01553 2.06078 A53 2.10857 0.00305 0.00000 0.02172 0.02192 2.13049 D1 3.12106 0.00014 0.00000 0.04417 0.04474 -3.11738 D2 0.76523 -0.00704 0.00000 -0.06174 -0.06216 0.70307 D3 -1.23423 -0.00243 0.00000 -0.00208 -0.00205 -1.23628 D4 -0.98335 0.00169 0.00000 0.04625 0.04676 -0.93659 D5 2.94400 -0.00549 0.00000 -0.05966 -0.06015 2.88386 D6 0.94454 -0.00087 0.00000 0.00000 -0.00004 0.94451 D7 1.05177 0.00145 0.00000 0.04257 0.04305 1.09482 D8 -1.30407 -0.00573 0.00000 -0.06334 -0.06385 -1.36792 D9 2.97966 -0.00111 0.00000 -0.00368 -0.00374 2.97591 D10 -0.03106 0.00004 0.00000 0.01017 0.00991 -0.02114 D11 2.14390 0.00162 0.00000 0.01856 0.01832 2.16222 D12 -2.08284 0.00122 0.00000 0.01287 0.01275 -2.07009 D13 -2.19928 -0.00141 0.00000 0.00294 0.00283 -2.19645 D14 -0.02433 0.00018 0.00000 0.01133 0.01124 -0.01309 D15 2.03212 -0.00022 0.00000 0.00564 0.00567 2.03779 D16 2.02625 -0.00116 0.00000 0.00663 0.00655 2.03280 D17 -2.08198 0.00042 0.00000 0.01503 0.01496 -2.06702 D18 -0.02553 0.00002 0.00000 0.00933 0.00939 -0.01614 D19 -0.81964 0.00643 0.00000 0.06216 0.06275 -0.75689 D20 1.79883 0.01856 0.00000 0.19021 0.19047 1.98930 D21 3.10223 -0.00101 0.00000 -0.04283 -0.04314 3.05909 D22 -0.56248 0.01112 0.00000 0.08522 0.08458 -0.47791 D23 1.19837 -0.00154 0.00000 -0.02185 -0.02165 1.17672 D24 -2.46635 0.01058 0.00000 0.10621 0.10607 -2.36028 D25 2.90939 0.00102 0.00000 0.00193 0.00271 2.91210 D26 -1.29014 0.00020 0.00000 0.00877 0.00865 -1.28149 D27 0.98544 0.00165 0.00000 0.00709 0.00792 0.99336 D28 0.78703 0.00264 0.00000 0.01290 0.01219 0.79922 D29 2.87068 0.00181 0.00000 0.01974 0.01813 2.88881 D30 -1.13692 0.00327 0.00000 0.01807 0.01740 -1.11952 D31 2.86893 0.00158 0.00000 0.03219 0.03208 2.90101 D32 0.69013 -0.00053 0.00000 0.02339 0.02342 0.71355 D33 -1.33836 -0.00012 0.00000 0.02753 0.02746 -1.31090 D34 -0.70508 0.00722 0.00000 0.04827 0.04800 -0.65709 D35 -2.88387 0.00511 0.00000 0.03946 0.03933 -2.84455 D36 1.37081 0.00552 0.00000 0.04361 0.04337 1.41419 D37 1.12601 0.00174 0.00000 0.03656 0.03645 1.16245 D38 -1.05278 -0.00037 0.00000 0.02776 0.02778 -1.02501 D39 -3.08128 0.00004 0.00000 0.03190 0.03182 -3.04946 D40 -1.88719 -0.01849 0.00000 -0.17380 -0.17385 -2.06104 D41 0.70900 -0.00656 0.00000 -0.04629 -0.04646 0.66254 D42 0.82031 -0.01292 0.00000 -0.15814 -0.15828 0.66203 D43 -2.86669 -0.00099 0.00000 -0.03062 -0.03089 -2.89758 D44 2.58727 -0.00972 0.00000 -0.13514 -0.13505 2.45223 D45 -1.09972 0.00221 0.00000 -0.00763 -0.00766 -1.10738 D46 -3.06555 -0.00142 0.00000 -0.02351 -0.02281 -3.08836 D47 -1.18211 -0.00202 0.00000 -0.02135 -0.02068 -1.20279 D48 1.08925 0.00009 0.00000 -0.00870 -0.00961 1.07965 D49 -0.97015 -0.00238 0.00000 -0.01898 -0.01851 -0.98866 D50 0.91328 -0.00299 0.00000 -0.01682 -0.01638 0.89690 D51 -3.09854 -0.00088 0.00000 -0.00418 -0.00531 -3.10384 D52 0.07491 -0.00018 0.00000 -0.01300 -0.01240 0.06251 D53 -2.55862 -0.01248 0.00000 -0.12684 -0.12821 -2.68684 D54 2.68338 0.01235 0.00000 0.10645 0.10803 2.79141 D55 0.04985 0.00006 0.00000 -0.00738 -0.00778 0.04207 D56 -3.12001 0.00073 0.00000 0.00731 0.00735 -3.11265 D57 0.01828 0.00064 0.00000 0.00550 0.00559 0.02387 D58 3.07751 0.00017 0.00000 0.01116 0.01096 3.08846 D59 -0.05404 -0.00042 0.00000 0.00679 0.00668 -0.04736 D60 -2.00700 0.00005 0.00000 0.01879 0.01878 -1.98822 D61 -2.42789 -0.00098 0.00000 0.02434 0.02455 -2.40334 D62 2.36740 0.00608 0.00000 0.06007 0.05984 2.42724 D63 0.02561 -0.00068 0.00000 -0.01594 -0.01601 0.00959 D64 1.13054 -0.00007 0.00000 0.01653 0.01656 1.14710 D65 0.70965 -0.00110 0.00000 0.02208 0.02233 0.73198 D66 -0.77824 0.00595 0.00000 0.05781 0.05762 -0.72063 D67 -3.12004 -0.00081 0.00000 -0.01820 -0.01823 -3.13827 D68 1.78009 0.00264 0.00000 0.02629 0.02613 1.80622 D69 2.13253 0.00297 0.00000 0.03147 0.03155 2.16407 D70 0.07085 -0.00006 0.00000 -0.01707 -0.01699 0.05386 D71 -2.37317 -0.00556 0.00000 -0.07068 -0.07130 -2.44446 D72 -1.34881 0.00193 0.00000 0.02080 0.02075 -1.32805 D73 -0.99637 0.00227 0.00000 0.02598 0.02617 -0.97020 D74 -3.05805 -0.00076 0.00000 -0.02256 -0.02236 -3.08041 D75 0.78112 -0.00626 0.00000 -0.07617 -0.07667 0.70445 D76 0.11178 0.00029 0.00000 0.00321 0.00340 0.11518 D77 0.16676 0.00122 0.00000 0.01163 0.01193 0.17869 D78 1.75219 0.00005 0.00000 0.00797 0.00813 1.76032 D79 -2.11732 0.00488 0.00000 0.06129 0.06151 -2.05580 D80 0.15248 -0.00068 0.00000 -0.00150 -0.00160 0.15088 D81 0.20746 0.00025 0.00000 0.00693 0.00693 0.21439 D82 1.79289 -0.00092 0.00000 0.00326 0.00313 1.79602 D83 -2.07662 0.00391 0.00000 0.05658 0.05651 -2.02011 D84 -1.69733 0.00069 0.00000 0.01461 0.01467 -1.68266 D85 -1.64235 0.00162 0.00000 0.02303 0.02320 -1.61914 D86 -0.05692 0.00045 0.00000 0.01937 0.01940 -0.03752 D87 2.35676 0.00528 0.00000 0.07268 0.07278 2.42954 D88 2.26033 -0.00386 0.00000 -0.04886 -0.04958 2.21075 D89 2.31531 -0.00293 0.00000 -0.04044 -0.04104 2.27427 D90 -2.38245 -0.00410 0.00000 -0.04410 -0.04484 -2.42729 D91 0.03123 0.00073 0.00000 0.00922 0.00854 0.03977 Item Value Threshold Converged? Maximum Force 0.018561 0.000450 NO RMS Force 0.004447 0.000300 NO Maximum Displacement 0.217989 0.001800 NO RMS Displacement 0.049089 0.001200 NO Predicted change in Energy=-2.558062D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.337567 -0.723854 0.170452 2 6 0 0.121258 -0.801500 0.464926 3 6 0 -0.860633 1.678657 0.709277 4 6 0 -1.889643 0.694260 0.295024 5 1 0 -1.557318 -1.154389 -0.839964 6 1 0 -1.854616 -1.372185 0.932189 7 1 0 -2.389424 1.018584 -0.654059 8 1 0 -2.675406 0.700821 1.103106 9 1 0 -1.094353 2.754825 0.604806 10 1 0 0.586938 -1.804883 0.367609 11 6 0 0.103027 1.288641 1.644088 12 1 0 0.167444 1.802775 2.613093 13 6 0 0.587149 -0.018005 1.543476 14 1 0 0.981788 -0.509798 2.443609 15 8 0 2.641397 1.692047 -0.470617 16 6 0 2.361428 0.330298 -0.664263 17 8 0 3.228592 -0.463789 -0.334321 18 6 0 1.506234 2.429304 -0.876387 19 8 0 1.565931 3.638744 -0.716608 20 6 0 0.988527 0.186483 -1.254235 21 1 0 0.854058 -0.559409 -2.044539 22 6 0 0.487605 1.494162 -1.408743 23 1 0 -0.076264 1.797689 -2.291562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490273 0.000000 3 C 2.507958 2.678618 0.000000 4 C 1.526877 2.511949 1.483073 0.000000 5 H 1.120085 2.155200 3.303281 2.194570 0.000000 6 H 1.126018 2.109050 3.216415 2.162730 1.810068 7 H 2.195977 3.296720 2.152112 1.120592 2.334261 8 H 2.165492 3.238143 2.098729 1.127147 2.909888 9 H 3.514118 3.760947 1.106200 2.230332 4.193287 10 H 2.216126 1.110453 3.787776 3.519153 2.545429 11 C 2.880460 2.399884 1.398079 2.478709 3.859489 12 H 3.823010 3.376241 2.167224 3.291482 4.862430 13 C 2.467376 1.412157 2.381306 2.863643 3.401601 14 H 3.254607 2.177335 3.345408 3.783027 4.200524 15 O 4.698904 3.666622 3.695475 4.702352 5.086042 16 C 3.935803 2.752162 3.753180 4.373135 4.194250 17 O 4.601329 3.226200 4.732961 5.285214 4.861845 18 C 4.373268 3.762363 2.946160 3.989306 4.714820 19 O 5.315020 4.816521 3.429767 4.651278 5.722240 20 C 2.875614 2.164205 3.082426 3.307855 2.907040 21 H 3.120328 2.625457 3.941143 3.817478 2.760387 22 C 3.277912 2.985785 2.517497 3.032157 3.394119 23 H 3.743070 3.793814 3.103938 3.346091 3.607689 6 7 8 9 10 6 H 0.000000 7 H 2.918558 0.000000 8 H 2.236127 1.808421 0.000000 9 H 4.209203 2.505292 2.639500 0.000000 10 H 2.543062 4.227825 4.178803 4.865587 0.000000 11 C 3.379225 3.400989 2.891000 2.159519 3.381339 12 H 4.122443 4.222181 3.402375 2.555727 4.270055 13 C 2.858267 3.842351 3.369703 3.375964 2.139064 14 H 3.327655 4.826652 4.078923 4.283611 2.478492 15 O 5.618853 5.079012 5.632719 4.030119 4.141490 16 C 4.818935 4.800463 5.350755 4.408094 2.961852 17 O 5.316788 5.819086 6.187059 5.470766 3.044597 18 C 5.386796 4.149182 4.938841 3.010473 4.507878 19 O 6.287136 4.744891 5.470986 3.099122 5.636225 20 C 3.910672 3.530320 4.387026 3.793521 2.599460 21 H 4.105902 3.865705 4.894177 4.668992 2.727823 22 C 4.379716 3.012145 4.116237 2.854162 3.748199 23 H 4.858313 2.939239 4.413890 3.215830 4.526538 11 12 13 14 15 11 C 0.000000 12 H 1.098842 0.000000 13 C 1.397075 2.153015 0.000000 14 H 2.155420 2.457616 1.099018 0.000000 15 O 3.328367 3.954993 3.346757 4.011874 0.000000 16 C 3.368572 4.209848 2.853681 3.502576 1.403653 17 O 4.093197 4.816138 3.271401 3.573113 2.238527 18 C 3.102079 3.789639 3.562271 4.464945 1.413079 19 O 3.638125 4.051352 4.408833 5.247723 2.237581 20 C 3.224769 4.271160 2.833744 3.762832 2.369127 21 H 4.193484 5.267342 3.638436 4.490240 3.277326 22 C 3.083815 4.046345 3.318457 4.370434 2.357554 23 H 3.972482 4.910708 4.294692 5.372691 3.273024 16 17 18 19 20 16 C 0.000000 17 O 1.221232 0.000000 18 C 2.276440 3.410328 0.000000 19 O 3.403142 4.443125 1.221409 0.000000 20 C 1.501202 2.507387 2.332602 3.541263 0.000000 21 H 2.229104 2.927866 3.274495 4.460342 1.094996 22 C 2.328099 3.535670 1.481721 2.498213 1.408836 23 H 3.277756 4.457258 2.214940 2.926904 2.192216 21 22 23 21 H 0.000000 22 C 2.180752 0.000000 23 H 2.546062 1.090617 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 2.423811 0.586306 -0.678120 2 6 0 1.304049 1.291982 0.006765 3 6 0 1.286545 -1.352132 0.434957 4 6 0 2.400546 -0.922452 -0.444750 5 1 0 2.426791 0.824663 -1.772546 6 1 0 3.377433 0.996378 -0.241813 7 1 0 2.377551 -1.481618 -1.415590 8 1 0 3.351358 -1.215606 0.084851 9 1 0 1.041214 -2.429862 0.479541 10 1 0 1.252964 2.390812 -0.145120 11 6 0 0.931772 -0.537664 1.514495 12 1 0 1.015871 -0.919819 2.541305 13 6 0 0.979172 0.842892 1.305596 14 1 0 1.139163 1.506036 2.167270 15 8 0 -2.129992 0.053841 0.350985 16 6 0 -1.438474 1.154831 -0.178040 17 8 0 -1.765822 2.259116 0.227922 18 6 0 -1.577384 -1.117066 -0.215049 19 8 0 -2.033722 -2.175749 0.188417 20 6 0 -0.410277 0.668921 -1.157994 21 1 0 -0.284285 1.241011 -2.083119 22 6 0 -0.531875 -0.734228 -1.192721 23 1 0 -0.469075 -1.298004 -2.124203 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2229862 0.8281044 0.6470559 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.4552015965 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = 0.245310813136E-02 A.U. after 15 cycles Convg = 0.8270D-08 -V/T = 1.0001 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 0.002182350 0.008233220 -0.009621124 2 6 0.014095517 -0.007755469 0.007625802 3 6 0.008635981 0.015567276 -0.002000344 4 6 0.007227475 -0.002570106 -0.010418557 5 1 -0.000154984 0.001255216 -0.000476924 6 1 0.000031867 -0.001545156 -0.001124640 7 1 0.000690326 -0.001072543 -0.000653552 8 1 -0.001024033 0.001408966 -0.000740932 9 1 -0.000780977 -0.003839349 -0.002705662 10 1 -0.001379652 0.004319401 -0.007059027 11 6 -0.026652758 -0.016647661 0.003569220 12 1 0.017741187 0.014559744 -0.007548585 13 6 -0.030510044 -0.005966208 0.002227071 14 1 0.022822461 0.002353709 -0.007345339 15 8 -0.000017645 -0.000425822 0.000754323 16 6 -0.002292245 -0.003629092 0.005518951 17 8 0.000719634 0.001581344 -0.001931156 18 6 -0.004826002 0.001190400 0.005827375 19 8 0.001466011 -0.000657161 -0.001263301 20 6 0.006866486 0.007177973 -0.000894280 21 1 -0.008080643 -0.009916737 0.009726585 22 6 0.009273237 -0.006354160 0.008627789 23 1 -0.016033549 0.002732216 0.009906308 ------------------------------------------------------------------- Cartesian Forces: Max 0.030510044 RMS 0.008723413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015614482 RMS 0.003696014 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04466 0.00014 0.00143 0.00212 0.00560 Eigenvalues --- 0.00707 0.01026 0.01308 0.01451 0.01591 Eigenvalues --- 0.01956 0.02128 0.02268 0.02533 0.02662 Eigenvalues --- 0.02830 0.03229 0.03260 0.03330 0.03561 Eigenvalues --- 0.03707 0.03844 0.04191 0.04294 0.04373 Eigenvalues --- 0.05118 0.05668 0.06450 0.06746 0.07082 Eigenvalues --- 0.07225 0.07383 0.08471 0.09826 0.09967 Eigenvalues --- 0.10803 0.11775 0.15107 0.16110 0.19819 Eigenvalues --- 0.24189 0.24909 0.25931 0.26411 0.26568 Eigenvalues --- 0.28136 0.28943 0.30740 0.31921 0.32173 Eigenvalues --- 0.32250 0.32332 0.33382 0.33460 0.35365 Eigenvalues --- 0.37037 0.37978 0.40304 0.40444 0.45286 Eigenvalues --- 0.49151 1.10521 1.11299 Eigenvectors required to have negative eigenvalues: R11 R7 R14 R15 D40 1 0.55018 0.42141 0.32228 0.21255 -0.16170 D20 D32 D24 R17 D33 1 0.14639 -0.12335 0.12305 0.11598 -0.11496 RFO step: Lambda0=1.483725885D-05 Lambda=-3.90947662D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.604 Iteration 1 RMS(Cart)= 0.05143529 RMS(Int)= 0.00148321 Iteration 2 RMS(Cart)= 0.00141232 RMS(Int)= 0.00048852 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00048852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81621 0.00110 0.00000 0.00093 0.00079 2.81699 R2 2.88538 0.00152 0.00000 -0.00204 -0.00253 2.88285 R3 2.11665 -0.00002 0.00000 0.00050 0.00050 2.11715 R4 2.12787 0.00011 0.00000 0.00040 0.00040 2.12827 R5 2.09845 -0.00028 0.00000 -0.00259 -0.00269 2.09576 R6 2.66859 -0.00533 0.00000 -0.03341 -0.03307 2.63552 R7 4.08975 -0.01033 0.00000 -0.05713 -0.05722 4.03253 R8 2.80260 0.00068 0.00000 0.00481 0.00457 2.80718 R9 2.09041 -0.00165 0.00000 -0.00237 -0.00237 2.08805 R10 2.64199 -0.00477 0.00000 -0.02328 -0.02324 2.61874 R11 4.75738 -0.01377 0.00000 -0.17774 -0.17745 4.57993 R12 2.11761 -0.00006 0.00000 0.00005 0.00005 2.11767 R13 2.13000 0.00019 0.00000 0.00028 0.00028 2.13028 R14 5.39359 -0.00777 0.00000 -0.11461 -0.11480 5.27879 R15 4.91227 -0.00835 0.00000 -0.05516 -0.05507 4.85720 R16 2.07651 0.00120 0.00000 -0.00025 -0.00025 2.07626 R17 2.64009 0.00720 0.00000 0.03995 0.04036 2.68045 R18 2.07684 0.00113 0.00000 -0.00054 -0.00054 2.07630 R19 2.65252 -0.00105 0.00000 0.00055 0.00037 2.65289 R20 2.67033 -0.00043 0.00000 -0.00115 -0.00131 2.66902 R21 2.30779 -0.00104 0.00000 -0.00138 -0.00138 2.30641 R22 2.83686 -0.00001 0.00000 0.00033 0.00038 2.83724 R23 2.30813 -0.00074 0.00000 -0.00135 -0.00135 2.30678 R24 2.80005 0.00010 0.00000 0.00542 0.00551 2.80555 R25 2.06924 0.00073 0.00000 -0.00098 -0.00098 2.06826 R26 2.66232 -0.00275 0.00000 -0.01852 -0.01821 2.64410 R27 2.06097 0.00103 0.00000 0.00080 0.00080 2.06177 A1 1.96732 0.00093 0.00000 0.00804 0.00783 1.97514 A2 1.92866 0.00010 0.00000 -0.00024 -0.00028 1.92838 A3 1.86066 -0.00054 0.00000 -0.00321 -0.00305 1.85761 A4 1.93870 -0.00010 0.00000 -0.00408 -0.00399 1.93470 A5 1.88971 -0.00041 0.00000 0.00116 0.00120 1.89091 A6 1.87428 -0.00006 0.00000 -0.00207 -0.00211 1.87218 A7 2.02670 0.00151 0.00000 0.00711 0.00569 2.03238 A8 2.03193 0.00201 0.00000 0.02347 0.02243 2.05436 A9 1.78393 -0.00632 0.00000 -0.05598 -0.05572 1.72821 A10 2.01519 0.00082 0.00000 0.01929 0.01852 2.03370 A11 1.79385 -0.00088 0.00000 -0.01794 -0.01764 1.77622 A12 2.06322 0.00036 0.00000 -0.00404 -0.00384 2.05938 A13 2.07127 0.00126 0.00000 0.00833 0.00779 2.07906 A14 1.65885 -0.00608 0.00000 -0.04419 -0.04423 1.61463 A15 2.07165 0.00017 0.00000 0.00592 0.00582 2.07746 A16 1.74463 -0.00139 0.00000 -0.00844 -0.00815 1.73648 A17 1.96968 0.00104 0.00000 0.01058 0.01027 1.97995 A18 1.94010 0.00018 0.00000 -0.00184 -0.00187 1.93823 A19 1.89226 -0.00078 0.00000 -0.00428 -0.00409 1.88817 A20 1.93255 -0.00024 0.00000 -0.00443 -0.00422 1.92833 A21 1.85415 -0.00027 0.00000 0.00050 0.00047 1.85462 A22 1.86983 -0.00002 0.00000 -0.00101 -0.00107 1.86876 A23 2.09384 0.00190 0.00000 0.02136 0.01913 2.11296 A24 2.03936 0.00147 0.00000 0.01186 0.01111 2.05047 A25 2.07236 0.00058 0.00000 0.00715 0.00470 2.07705 A26 2.04833 0.00054 0.00000 0.00296 0.00274 2.05107 A27 2.08948 0.00229 0.00000 0.02505 0.02290 2.11238 A28 2.07598 0.00077 0.00000 0.00821 0.00581 2.08179 A29 1.88212 -0.00039 0.00000 -0.00041 -0.00048 1.88163 A30 2.03971 -0.00121 0.00000 -0.00136 -0.00143 2.03828 A31 1.90664 -0.00004 0.00000 -0.00279 -0.00265 1.90399 A32 2.33681 0.00126 0.00000 0.00417 0.00410 2.34091 A33 2.02617 -0.00113 0.00000 0.00089 0.00078 2.02695 A34 1.90302 0.00010 0.00000 -0.00248 -0.00230 1.90073 A35 2.35397 0.00103 0.00000 0.00165 0.00154 2.35551 A36 1.66899 -0.00068 0.00000 0.00273 0.00268 1.67167 A37 1.78559 -0.00471 0.00000 -0.05017 -0.04974 1.73585 A38 1.94805 0.00024 0.00000 -0.01299 -0.01274 1.93531 A39 1.54027 -0.00117 0.00000 0.00108 0.00096 1.54123 A40 1.48017 -0.00494 0.00000 -0.05170 -0.05138 1.42879 A41 2.38119 0.00092 0.00000 -0.00838 -0.00810 2.37309 A42 2.05015 0.00051 0.00000 0.00865 0.00752 2.05767 A43 1.85391 0.00045 0.00000 0.00457 0.00447 1.85839 A44 2.10535 0.00299 0.00000 0.03412 0.03318 2.13853 A45 1.59044 -0.00119 0.00000 -0.00360 -0.00384 1.58660 A46 1.73774 0.00355 0.00000 0.04274 0.04299 1.78074 A47 1.96464 -0.00637 0.00000 -0.08158 -0.08163 1.88300 A48 1.41902 -0.00142 0.00000 -0.00696 -0.00706 1.41197 A49 2.12902 0.00362 0.00000 0.04990 0.05019 2.17921 A50 1.73308 -0.00618 0.00000 -0.08435 -0.08418 1.64889 A51 1.87755 -0.00011 0.00000 0.00147 0.00127 1.87882 A52 2.06078 0.00125 0.00000 0.01171 0.01041 2.07120 A53 2.13049 0.00183 0.00000 0.02015 0.02036 2.15085 D1 -3.11738 0.00129 0.00000 0.02885 0.02891 -3.08847 D2 0.70307 -0.00511 0.00000 -0.04836 -0.04857 0.65450 D3 -1.23628 -0.00101 0.00000 -0.00239 -0.00220 -1.23848 D4 -0.93659 0.00192 0.00000 0.02931 0.02930 -0.90729 D5 2.88386 -0.00447 0.00000 -0.04791 -0.04817 2.83568 D6 0.94451 -0.00038 0.00000 -0.00193 -0.00180 0.94270 D7 1.09482 0.00160 0.00000 0.02492 0.02494 1.11976 D8 -1.36792 -0.00479 0.00000 -0.05230 -0.05253 -1.42046 D9 2.97591 -0.00070 0.00000 -0.00633 -0.00616 2.96975 D10 -0.02114 0.00026 0.00000 0.00637 0.00614 -0.01500 D11 2.16222 0.00089 0.00000 0.00715 0.00696 2.16918 D12 -2.07009 0.00049 0.00000 0.00225 0.00212 -2.06797 D13 -2.19645 -0.00049 0.00000 0.00376 0.00369 -2.19276 D14 -0.01309 0.00014 0.00000 0.00455 0.00451 -0.00858 D15 2.03779 -0.00026 0.00000 -0.00036 -0.00034 2.03746 D16 2.03280 -0.00011 0.00000 0.00791 0.00781 2.04061 D17 -2.06702 0.00051 0.00000 0.00870 0.00863 -2.05839 D18 -0.01614 0.00012 0.00000 0.00379 0.00378 -0.01236 D19 -0.75689 0.00567 0.00000 0.05614 0.05610 -0.70079 D20 1.98930 0.01561 0.00000 0.15632 0.15695 2.14625 D21 3.05909 -0.00094 0.00000 -0.01581 -0.01645 3.04264 D22 -0.47791 0.00900 0.00000 0.08436 0.08440 -0.39351 D23 1.17672 -0.00157 0.00000 -0.01182 -0.01218 1.16454 D24 -2.36028 0.00837 0.00000 0.08835 0.08867 -2.27161 D25 2.91210 0.00107 0.00000 0.01111 0.01164 2.92374 D26 -1.28149 0.00028 0.00000 0.00910 0.00906 -1.27243 D27 0.99336 0.00082 0.00000 0.00805 0.00867 1.00203 D28 0.79922 0.00170 0.00000 0.01447 0.01396 0.81318 D29 2.88881 0.00091 0.00000 0.01246 0.01138 2.90019 D30 -1.11952 0.00146 0.00000 0.01141 0.01098 -1.10853 D31 2.90101 0.00064 0.00000 0.01534 0.01532 2.91633 D32 0.71355 -0.00021 0.00000 0.01320 0.01329 0.72684 D33 -1.31090 0.00009 0.00000 0.01637 0.01643 -1.29447 D34 -0.65709 0.00527 0.00000 0.04294 0.04263 -0.61446 D35 -2.84455 0.00443 0.00000 0.04080 0.04060 -2.80395 D36 1.41419 0.00473 0.00000 0.04397 0.04374 1.45792 D37 1.16245 0.00038 0.00000 0.00911 0.00895 1.17140 D38 -1.02501 -0.00046 0.00000 0.00696 0.00692 -1.01809 D39 -3.04946 -0.00016 0.00000 0.01014 0.01005 -3.03940 D40 -2.06104 -0.01543 0.00000 -0.14623 -0.14652 -2.20756 D41 0.66254 -0.00522 0.00000 -0.04151 -0.04135 0.62119 D42 0.66203 -0.01072 0.00000 -0.12088 -0.12124 0.54078 D43 -2.89758 -0.00051 0.00000 -0.01616 -0.01607 -2.91365 D44 2.45223 -0.00782 0.00000 -0.09166 -0.09191 2.36032 D45 -1.10738 0.00239 0.00000 0.01306 0.01326 -1.09411 D46 -3.08836 -0.00088 0.00000 -0.00889 -0.00896 -3.09731 D47 -1.20279 -0.00094 0.00000 -0.00482 -0.00496 -1.20776 D48 1.07965 0.00008 0.00000 0.00221 0.00104 1.08069 D49 -0.98866 -0.00140 0.00000 -0.01326 -0.01284 -1.00150 D50 0.89690 -0.00146 0.00000 -0.00920 -0.00885 0.88805 D51 -3.10384 -0.00045 0.00000 -0.00216 -0.00284 -3.10668 D52 0.06251 -0.00034 0.00000 -0.01157 -0.01144 0.05107 D53 -2.68684 -0.01057 0.00000 -0.11489 -0.11448 -2.80131 D54 2.79141 0.01006 0.00000 0.09533 0.09505 2.88646 D55 0.04207 -0.00016 0.00000 -0.00800 -0.00799 0.03408 D56 -3.11265 0.00014 0.00000 0.00210 0.00190 -3.11076 D57 0.02387 0.00031 0.00000 0.00490 0.00479 0.02866 D58 3.08846 0.00065 0.00000 0.00965 0.00969 3.09815 D59 -0.04736 0.00000 0.00000 0.00164 0.00171 -0.04564 D60 -1.98822 -0.00061 0.00000 0.00225 0.00205 -1.98617 D61 -2.40334 -0.00115 0.00000 -0.00222 -0.00242 -2.40576 D62 2.42724 0.00510 0.00000 0.05647 0.05617 2.48341 D63 0.00959 -0.00049 0.00000 -0.00954 -0.00951 0.00008 D64 1.14710 -0.00041 0.00000 0.00570 0.00562 1.15272 D65 0.73198 -0.00095 0.00000 0.00122 0.00115 0.73313 D66 -0.72063 0.00530 0.00000 0.05991 0.05974 -0.66088 D67 -3.13827 -0.00029 0.00000 -0.00610 -0.00594 3.13897 D68 1.80622 0.00303 0.00000 0.03625 0.03637 1.84259 D69 2.16407 0.00310 0.00000 0.04278 0.04301 2.20708 D70 0.05386 -0.00030 0.00000 -0.00766 -0.00773 0.04613 D71 -2.44446 -0.00479 0.00000 -0.05795 -0.05838 -2.50285 D72 -1.32805 0.00222 0.00000 0.02610 0.02626 -1.30179 D73 -0.97020 0.00229 0.00000 0.03263 0.03290 -0.93730 D74 -3.08041 -0.00111 0.00000 -0.01780 -0.01783 -3.09824 D75 0.70445 -0.00560 0.00000 -0.06810 -0.06849 0.63596 D76 0.11518 0.00012 0.00000 -0.00022 -0.00018 0.11499 D77 0.17869 0.00064 0.00000 0.00178 0.00181 0.18050 D78 1.76032 0.00000 0.00000 0.01034 0.01032 1.77064 D79 -2.05580 0.00440 0.00000 0.05889 0.05889 -1.99692 D80 0.15088 -0.00016 0.00000 0.00169 0.00159 0.15246 D81 0.21439 0.00035 0.00000 0.00369 0.00358 0.21797 D82 1.79602 -0.00029 0.00000 0.01226 0.01210 1.80811 D83 -2.02011 0.00411 0.00000 0.06081 0.06066 -1.95945 D84 -1.68266 0.00060 0.00000 -0.00044 -0.00035 -1.68301 D85 -1.61914 0.00111 0.00000 0.00155 0.00164 -1.61750 D86 -0.03752 0.00048 0.00000 0.01012 0.01016 -0.02736 D87 2.42954 0.00487 0.00000 0.05867 0.05872 2.48827 D88 2.21075 -0.00391 0.00000 -0.05557 -0.05604 2.15471 D89 2.27427 -0.00340 0.00000 -0.05357 -0.05405 2.22022 D90 -2.42729 -0.00403 0.00000 -0.04501 -0.04553 -2.47282 D91 0.03977 0.00037 0.00000 0.00354 0.00303 0.04280 Item Value Threshold Converged? Maximum Force 0.015614 0.000450 NO RMS Force 0.003696 0.000300 NO Maximum Displacement 0.228389 0.001800 NO RMS Displacement 0.051470 0.001200 NO Predicted change in Energy=-2.150024D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.317346 -0.714181 0.135112 2 6 0 0.127672 -0.816921 0.486569 3 6 0 -0.850109 1.694040 0.700122 4 6 0 -1.862432 0.706337 0.245878 5 1 0 -1.503171 -1.134045 -0.886830 6 1 0 -1.870852 -1.364431 0.869414 7 1 0 -2.326307 1.035929 -0.719513 8 1 0 -2.678524 0.710354 1.023548 9 1 0 -1.091917 2.767611 0.600715 10 1 0 0.593397 -1.817142 0.374322 11 6 0 0.107138 1.302947 1.622676 12 1 0 0.261776 1.866858 2.552866 13 6 0 0.598274 -0.024754 1.533503 14 1 0 1.093970 -0.473981 2.405108 15 8 0 2.614534 1.676656 -0.446512 16 6 0 2.339067 0.314613 -0.645883 17 8 0 3.217945 -0.474881 -0.339462 18 6 0 1.466407 2.408949 -0.821180 19 8 0 1.524316 3.617927 -0.662688 20 6 0 0.956521 0.171191 -1.213512 21 1 0 0.791143 -0.602651 -1.969620 22 6 0 0.442101 1.466466 -1.337575 23 1 0 -0.187453 1.782586 -2.170704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490689 0.000000 3 C 2.517356 2.703070 0.000000 4 C 1.525536 2.517690 1.485494 0.000000 5 H 1.120349 2.155561 3.308016 2.190685 0.000000 6 H 1.126229 2.107234 3.228749 2.162625 1.809049 7 H 2.193461 3.302983 2.151193 1.120620 2.326871 8 H 2.161348 3.239699 2.101271 1.127294 2.903929 9 H 3.520011 3.788046 1.104946 2.229002 4.195812 10 H 2.219163 1.109028 3.810284 3.523570 2.540221 11 C 2.882847 2.405203 1.385778 2.476029 3.850928 12 H 3.873103 3.389725 2.167675 3.343839 4.894074 13 C 2.469901 1.394656 2.397205 2.871854 3.391845 14 H 3.320395 2.175346 3.374424 3.846523 4.244724 15 O 4.638327 3.643220 3.649497 4.632942 5.004940 16 C 3.877850 2.730033 3.726311 4.312920 4.113327 17 O 4.566328 3.217003 4.725888 5.248631 4.798234 18 C 4.291587 3.729431 2.862115 3.888273 4.623365 19 O 5.242012 4.789497 3.346115 4.557731 5.638896 20 C 2.788035 2.133924 3.040555 3.219114 2.803649 21 H 2.981285 2.553228 3.885360 3.696396 2.592044 22 C 3.165389 2.939426 2.423594 2.897584 3.278706 23 H 3.581520 3.730662 2.947642 3.131091 3.447634 6 7 8 9 10 6 H 0.000000 7 H 2.914421 0.000000 8 H 2.231776 1.807848 0.000000 9 H 4.213396 2.503087 2.632187 0.000000 10 H 2.553936 4.226246 4.185116 4.889938 0.000000 11 C 3.405107 3.388037 2.910332 2.151133 3.395555 12 H 4.221770 4.254066 3.510225 2.540616 4.292771 13 C 2.886578 3.841132 3.396740 3.394722 2.134569 14 H 3.455637 4.872512 4.188444 4.306025 2.485709 15 O 5.576608 4.989686 5.577748 4.003080 4.118907 16 C 4.778988 4.721380 5.302813 4.398051 2.938122 17 O 5.305519 5.758968 6.166921 5.474723 3.033052 18 C 5.313549 4.034872 4.844450 2.948804 4.477859 19 O 6.220803 4.636512 5.381564 3.027194 5.610880 20 C 3.832852 3.430563 4.302172 3.772123 2.570320 21 H 3.965683 3.737138 4.766720 4.638017 2.647292 22 C 4.270191 2.869050 3.985587 2.793414 3.706152 23 H 4.688268 2.690380 4.190269 3.077189 4.477156 11 12 13 14 15 11 C 0.000000 12 H 1.098709 0.000000 13 C 1.418435 2.174977 0.000000 14 H 2.177960 2.488755 1.098733 0.000000 15 O 3.272343 3.816793 3.298569 3.881892 0.000000 16 C 3.332367 4.117838 2.809849 3.388317 1.403850 17 O 4.085068 4.752708 3.251659 3.470437 2.237114 18 C 3.007205 3.623421 3.495868 4.342686 1.412383 19 O 3.548297 3.872988 4.353152 5.132278 2.236926 20 C 3.169587 4.188503 2.777197 3.678253 2.367218 21 H 4.123561 5.179921 3.555704 4.387084 3.292394 22 C 2.983626 3.915145 3.239015 4.265905 2.357465 23 H 3.834914 4.745631 4.195830 5.260436 3.291686 16 17 18 19 20 16 C 0.000000 17 O 1.220500 0.000000 18 C 2.275634 3.408286 0.000000 19 O 3.402350 4.441163 1.220697 0.000000 20 C 1.501401 2.509066 2.328405 3.536352 0.000000 21 H 2.233768 2.926279 3.293118 4.478715 1.094478 22 C 2.324582 3.531341 1.484635 2.501089 1.399199 23 H 3.295956 4.477314 2.224590 2.927925 2.195789 21 22 23 21 H 0.000000 22 C 2.191473 0.000000 23 H 2.586008 1.091042 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 2.385229 0.619909 -0.646225 2 6 0 1.280211 1.323960 0.064691 3 6 0 1.262390 -1.352471 0.442824 4 6 0 2.364884 -0.891430 -0.439581 5 1 0 2.373668 0.873371 -1.737464 6 1 0 3.346388 1.023036 -0.219546 7 1 0 2.333687 -1.431528 -1.420964 8 1 0 3.324230 -1.189520 0.071877 9 1 0 1.039914 -2.434377 0.472680 10 1 0 1.212231 2.419944 -0.090680 11 6 0 0.873597 -0.556326 1.508363 12 1 0 0.828900 -0.958483 2.529849 13 6 0 0.913193 0.849486 1.323753 14 1 0 0.931090 1.506738 2.204045 15 8 0 -2.114679 0.024493 0.307911 16 6 0 -1.431077 1.141638 -0.197528 17 8 0 -1.801903 2.236682 0.193607 18 6 0 -1.510353 -1.132356 -0.231826 19 8 0 -1.960797 -2.201404 0.148091 20 6 0 -0.358300 0.676214 -1.139194 21 1 0 -0.169711 1.274123 -2.036312 22 6 0 -0.434377 -0.720613 -1.168247 23 1 0 -0.273747 -1.309538 -2.072536 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2256927 0.8573913 0.6612891 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.9474001486 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.179126646580E-01 A.U. after 15 cycles Convg = 0.5801D-08 -V/T = 0.9996 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 0.001282351 0.005732994 -0.006912000 2 6 0.006057831 -0.010706843 0.001386950 3 6 0.004314229 0.009622816 -0.007272091 4 6 0.004627262 -0.001456945 -0.007305938 5 1 -0.000000496 0.001014895 -0.000460144 6 1 -0.000274756 -0.001323098 -0.001107507 7 1 0.000654809 -0.001051397 -0.000725875 8 1 -0.001053513 0.001374644 -0.000837234 9 1 -0.001132157 -0.002817340 -0.002455211 10 1 -0.001697405 0.002888026 -0.005481516 11 6 -0.011392537 -0.030154488 0.009239790 12 1 0.014819787 0.010264966 -0.008139815 13 6 -0.028203401 0.016554435 0.012425012 14 1 0.017724954 0.003330226 -0.007820270 15 8 0.000078524 0.000006362 0.001127547 16 6 -0.001580775 -0.002334475 0.003317607 17 8 0.001242587 0.000413496 -0.001543403 18 6 -0.003500425 0.000268579 0.003405715 19 8 0.001006756 0.000358949 -0.000940995 20 6 0.011157864 -0.000016115 -0.002831362 21 1 -0.006687570 -0.007506991 0.007903168 22 6 0.005646375 0.003609156 0.005095556 23 1 -0.013090295 0.001928148 0.009932016 ------------------------------------------------------------------- Cartesian Forces: Max 0.030154488 RMS 0.007949150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011981526 RMS 0.002974862 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04490 0.00025 0.00176 0.00233 0.00551 Eigenvalues --- 0.00709 0.01021 0.01177 0.01462 0.01577 Eigenvalues --- 0.01955 0.02080 0.02315 0.02419 0.02649 Eigenvalues --- 0.02877 0.03166 0.03239 0.03289 0.03555 Eigenvalues --- 0.03700 0.03805 0.03990 0.04190 0.04335 Eigenvalues --- 0.05119 0.05617 0.06390 0.06698 0.07042 Eigenvalues --- 0.07217 0.07317 0.08374 0.09762 0.09881 Eigenvalues --- 0.10741 0.11760 0.15106 0.16043 0.19851 Eigenvalues --- 0.24583 0.24908 0.25927 0.26471 0.26586 Eigenvalues --- 0.28694 0.28982 0.30710 0.31917 0.32168 Eigenvalues --- 0.32249 0.32331 0.33381 0.33490 0.35395 Eigenvalues --- 0.37029 0.38065 0.40303 0.40445 0.45222 Eigenvalues --- 0.49174 1.10521 1.11301 Eigenvectors required to have negative eigenvalues: R11 R7 R14 R15 D40 1 0.57086 0.41788 0.33665 0.21231 -0.14618 D20 D32 R17 D33 D31 1 0.12919 -0.12573 0.12026 -0.11767 -0.11576 RFO step: Lambda0=2.989497793D-04 Lambda=-3.04038340D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.759 Iteration 1 RMS(Cart)= 0.05346337 RMS(Int)= 0.00268649 Iteration 2 RMS(Cart)= 0.00253866 RMS(Int)= 0.00092790 Iteration 3 RMS(Cart)= 0.00000697 RMS(Int)= 0.00092786 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00092786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81699 0.00141 0.00000 0.00001 0.00005 2.81704 R2 2.88285 0.00042 0.00000 0.00191 0.00156 2.88441 R3 2.11715 0.00004 0.00000 0.00080 0.00080 2.11795 R4 2.12827 0.00018 0.00000 0.00058 0.00058 2.12885 R5 2.09576 0.00027 0.00000 -0.01199 -0.01198 2.08378 R6 2.63552 0.00558 0.00000 0.01509 0.01569 2.65121 R7 4.03253 -0.00529 0.00000 0.04237 0.04196 4.07449 R8 2.80718 0.00089 0.00000 0.00072 0.00040 2.80758 R9 2.08805 -0.00001 0.00000 -0.00357 -0.00349 2.08455 R10 2.61874 0.00334 0.00000 0.00573 0.00566 2.62440 R11 4.57993 -0.00975 0.00000 -0.13484 -0.13503 4.44490 R12 2.11767 0.00005 0.00000 0.00026 0.00026 2.11793 R13 2.13028 0.00019 0.00000 0.00045 0.00045 2.13073 R14 5.27879 -0.00714 0.00000 -0.11968 -0.11966 5.15913 R15 4.85720 -0.00587 0.00000 -0.00950 -0.00917 4.84803 R16 2.07626 0.00046 0.00000 0.00182 0.00182 2.07807 R17 2.68045 -0.01189 0.00000 -0.06113 -0.06057 2.61988 R18 2.07630 0.00043 0.00000 0.00091 0.00091 2.07721 R19 2.65289 0.00008 0.00000 0.00276 0.00258 2.65547 R20 2.66902 0.00037 0.00000 0.00050 0.00042 2.66944 R21 2.30641 0.00024 0.00000 0.00025 0.00025 2.30666 R22 2.83724 0.00025 0.00000 -0.00449 -0.00454 2.83270 R23 2.30678 0.00028 0.00000 0.00023 0.00023 2.30702 R24 2.80555 -0.00015 0.00000 0.00005 0.00019 2.80574 R25 2.06826 0.00086 0.00000 -0.00116 -0.00116 2.06710 R26 2.64410 0.00325 0.00000 0.00652 0.00650 2.65060 R27 2.06177 0.00053 0.00000 -0.00139 -0.00139 2.06038 A1 1.97514 -0.00028 0.00000 0.00243 0.00224 1.97738 A2 1.92838 0.00023 0.00000 0.00189 0.00191 1.93029 A3 1.85761 0.00016 0.00000 0.00136 0.00145 1.85906 A4 1.93470 0.00048 0.00000 -0.00531 -0.00527 1.92944 A5 1.89091 -0.00036 0.00000 0.00350 0.00356 1.89447 A6 1.87218 -0.00026 0.00000 -0.00388 -0.00391 1.86827 A7 2.03238 0.00078 0.00000 0.01495 0.01240 2.04478 A8 2.05436 0.00064 0.00000 0.02050 0.01913 2.07349 A9 1.72821 -0.00317 0.00000 -0.05850 -0.05848 1.66974 A10 2.03370 0.00150 0.00000 0.02483 0.02288 2.05658 A11 1.77622 -0.00107 0.00000 -0.01992 -0.01930 1.75692 A12 2.05938 -0.00006 0.00000 -0.00229 -0.00256 2.05682 A13 2.07906 0.00081 0.00000 0.01741 0.01734 2.09640 A14 1.61463 -0.00307 0.00000 -0.04061 -0.04097 1.57366 A15 2.07746 0.00029 0.00000 -0.00101 -0.00147 2.07599 A16 1.73648 -0.00067 0.00000 0.00049 0.00120 1.73768 A17 1.97995 -0.00003 0.00000 0.00169 0.00112 1.98107 A18 1.93823 0.00048 0.00000 -0.00222 -0.00215 1.93608 A19 1.88817 -0.00050 0.00000 -0.00067 -0.00041 1.88776 A20 1.92833 0.00017 0.00000 0.00082 0.00106 1.92939 A21 1.85462 0.00002 0.00000 0.00327 0.00338 1.85800 A22 1.86876 -0.00020 0.00000 -0.00297 -0.00306 1.86570 A23 2.11296 0.00079 0.00000 -0.00093 -0.00572 2.10724 A24 2.05047 0.00207 0.00000 0.01381 0.01279 2.06327 A25 2.07705 -0.00054 0.00000 0.02896 0.02447 2.10153 A26 2.05107 0.00149 0.00000 0.01399 0.01358 2.06466 A27 2.11238 0.00103 0.00000 -0.00554 -0.01069 2.10169 A28 2.08179 -0.00034 0.00000 0.03113 0.02635 2.10815 A29 1.88163 0.00049 0.00000 0.00197 0.00187 1.88351 A30 2.03828 -0.00069 0.00000 -0.00167 -0.00165 2.03663 A31 1.90399 -0.00002 0.00000 -0.00205 -0.00208 1.90191 A32 2.34091 0.00071 0.00000 0.00372 0.00374 2.34465 A33 2.02695 -0.00080 0.00000 -0.00104 -0.00117 2.02578 A34 1.90073 0.00032 0.00000 -0.00015 0.00008 1.90081 A35 2.35551 0.00049 0.00000 0.00117 0.00104 2.35655 A36 1.67167 0.00086 0.00000 0.02117 0.02128 1.69294 A37 1.73585 -0.00334 0.00000 -0.05919 -0.05851 1.67733 A38 1.93531 -0.00141 0.00000 -0.03186 -0.03187 1.90344 A39 1.54123 0.00025 0.00000 0.01333 0.01334 1.55457 A40 1.42879 -0.00352 0.00000 -0.04933 -0.04863 1.38016 A41 2.37309 -0.00069 0.00000 -0.03127 -0.03150 2.34159 A42 2.05767 0.00011 0.00000 0.01527 0.01413 2.07180 A43 1.85839 -0.00019 0.00000 0.00279 0.00299 1.86138 A44 2.13853 0.00289 0.00000 0.03509 0.03282 2.17134 A45 1.58660 0.00018 0.00000 0.01192 0.01208 1.59868 A46 1.78074 0.00172 0.00000 0.03945 0.03927 1.82001 A47 1.88300 -0.00525 0.00000 -0.11075 -0.11030 1.77271 A48 1.41197 -0.00027 0.00000 0.00314 0.00311 1.41508 A49 2.17921 0.00216 0.00000 0.04744 0.04748 2.22669 A50 1.64889 -0.00521 0.00000 -0.10613 -0.10531 1.54358 A51 1.87882 -0.00060 0.00000 -0.00245 -0.00283 1.87599 A52 2.07120 0.00054 0.00000 0.01703 0.01539 2.08658 A53 2.15085 0.00233 0.00000 0.02934 0.02879 2.17964 D1 -3.08847 0.00098 0.00000 0.04576 0.04598 -3.04249 D2 0.65450 -0.00437 0.00000 -0.06222 -0.06231 0.59219 D3 -1.23848 -0.00140 0.00000 -0.01025 -0.01019 -1.24867 D4 -0.90729 0.00158 0.00000 0.04205 0.04219 -0.86510 D5 2.83568 -0.00377 0.00000 -0.06593 -0.06610 2.76958 D6 0.94270 -0.00080 0.00000 -0.01396 -0.01398 0.92872 D7 1.11976 0.00148 0.00000 0.03918 0.03935 1.15911 D8 -1.42046 -0.00387 0.00000 -0.06880 -0.06894 -1.48940 D9 2.96975 -0.00090 0.00000 -0.01683 -0.01682 2.95293 D10 -0.01500 0.00005 0.00000 0.00440 0.00432 -0.01068 D11 2.16918 0.00064 0.00000 0.00503 0.00488 2.17407 D12 -2.06797 0.00036 0.00000 -0.00023 -0.00028 -2.06825 D13 -2.19276 -0.00042 0.00000 0.00421 0.00423 -2.18854 D14 -0.00858 0.00017 0.00000 0.00485 0.00479 -0.00378 D15 2.03746 -0.00011 0.00000 -0.00042 -0.00038 2.03708 D16 2.04061 -0.00016 0.00000 0.00985 0.00984 2.05045 D17 -2.05839 0.00043 0.00000 0.01048 0.01041 -2.04798 D18 -0.01236 0.00016 0.00000 0.00522 0.00524 -0.00712 D19 -0.70079 0.00379 0.00000 0.06273 0.06327 -0.63752 D20 2.14625 0.01198 0.00000 0.21790 0.21765 2.36390 D21 3.04264 -0.00131 0.00000 -0.04195 -0.04216 3.00047 D22 -0.39351 0.00688 0.00000 0.11322 0.11222 -0.28129 D23 1.16454 -0.00040 0.00000 -0.01139 -0.01126 1.15328 D24 -2.27161 0.00779 0.00000 0.14379 0.14312 -2.12848 D25 2.92374 0.00111 0.00000 0.02257 0.02289 2.94664 D26 -1.27243 0.00074 0.00000 0.03117 0.03005 -1.24238 D27 1.00203 0.00129 0.00000 0.01801 0.01857 1.02060 D28 0.81318 0.00183 0.00000 0.02663 0.02590 0.83908 D29 2.90019 0.00146 0.00000 0.03523 0.03306 2.93325 D30 -1.10853 0.00201 0.00000 0.02207 0.02158 -1.08695 D31 2.91633 0.00092 0.00000 0.01116 0.01103 2.92736 D32 0.72684 0.00016 0.00000 0.01217 0.01218 0.73902 D33 -1.29447 0.00030 0.00000 0.01345 0.01338 -1.28109 D34 -0.61446 0.00385 0.00000 0.04987 0.04972 -0.56473 D35 -2.80395 0.00310 0.00000 0.05087 0.05088 -2.75307 D36 1.45792 0.00324 0.00000 0.05215 0.05208 1.51000 D37 1.17140 0.00144 0.00000 0.02979 0.02958 1.20098 D38 -1.01809 0.00069 0.00000 0.03079 0.03074 -0.98735 D39 -3.03940 0.00083 0.00000 0.03207 0.03194 -3.00747 D40 -2.20756 -0.01153 0.00000 -0.20020 -0.19990 -2.40746 D41 0.62119 -0.00336 0.00000 -0.04598 -0.04633 0.57486 D42 0.54078 -0.00864 0.00000 -0.16132 -0.16096 0.37982 D43 -2.91365 -0.00047 0.00000 -0.00710 -0.00739 -2.92104 D44 2.36032 -0.00775 0.00000 -0.15725 -0.15662 2.20370 D45 -1.09411 0.00042 0.00000 -0.00303 -0.00305 -1.09716 D46 -3.09731 -0.00111 0.00000 -0.02129 -0.02122 -3.11853 D47 -1.20776 -0.00153 0.00000 -0.01763 -0.01712 -1.22488 D48 1.08069 -0.00066 0.00000 -0.02092 -0.02126 1.05943 D49 -1.00150 -0.00105 0.00000 -0.01226 -0.01187 -1.01337 D50 0.88805 -0.00147 0.00000 -0.00860 -0.00777 0.88028 D51 -3.10668 -0.00060 0.00000 -0.01189 -0.01191 -3.11860 D52 0.05107 -0.00022 0.00000 -0.00990 -0.00968 0.04139 D53 -2.80131 -0.00849 0.00000 -0.15591 -0.15818 -2.95949 D54 2.88646 0.00801 0.00000 0.13558 0.13780 3.02426 D55 0.03408 -0.00026 0.00000 -0.01043 -0.01070 0.02338 D56 -3.11076 0.00063 0.00000 0.00771 0.00763 -3.10313 D57 0.02866 0.00057 0.00000 0.00793 0.00792 0.03658 D58 3.09815 -0.00001 0.00000 0.00492 0.00485 3.10299 D59 -0.04564 -0.00033 0.00000 -0.00162 -0.00162 -0.04726 D60 -1.98617 0.00061 0.00000 0.01410 0.01402 -1.97215 D61 -2.40576 0.00007 0.00000 0.01602 0.01621 -2.38955 D62 2.48341 0.00396 0.00000 0.06684 0.06631 2.54973 D63 0.00008 -0.00063 0.00000 -0.01154 -0.01152 -0.01144 D64 1.15272 0.00053 0.00000 0.01436 0.01437 1.16709 D65 0.73313 -0.00001 0.00000 0.01629 0.01656 0.74969 D66 -0.66088 0.00388 0.00000 0.06710 0.06667 -0.59422 D67 3.13897 -0.00071 0.00000 -0.01127 -0.01117 3.12780 D68 1.84259 0.00171 0.00000 0.03938 0.03926 1.88185 D69 2.20708 0.00207 0.00000 0.04473 0.04474 2.25182 D70 0.04613 -0.00011 0.00000 -0.00588 -0.00586 0.04028 D71 -2.50285 -0.00416 0.00000 -0.07840 -0.07869 -2.58154 D72 -1.30179 0.00131 0.00000 0.03109 0.03104 -1.27075 D73 -0.93730 0.00167 0.00000 0.03643 0.03652 -0.90078 D74 -3.09824 -0.00051 0.00000 -0.01418 -0.01407 -3.11232 D75 0.63596 -0.00456 0.00000 -0.08670 -0.08691 0.54905 D76 0.11499 0.00013 0.00000 -0.00240 -0.00252 0.11248 D77 0.18050 0.00081 0.00000 0.00518 0.00527 0.18577 D78 1.77064 0.00077 0.00000 0.02316 0.02320 1.79384 D79 -1.99692 0.00423 0.00000 0.09386 0.09443 -1.90249 D80 0.15246 -0.00045 0.00000 -0.00976 -0.01006 0.14241 D81 0.21797 0.00023 0.00000 -0.00218 -0.00227 0.21570 D82 1.80811 0.00019 0.00000 0.01580 0.01566 1.82377 D83 -1.95945 0.00365 0.00000 0.08650 0.08689 -1.87256 D84 -1.68301 -0.00020 0.00000 -0.01533 -0.01548 -1.69849 D85 -1.61750 0.00048 0.00000 -0.00774 -0.00770 -1.62520 D86 -0.02736 0.00043 0.00000 0.01024 0.01023 -0.01713 D87 2.48827 0.00389 0.00000 0.08093 0.08146 2.56973 D88 2.15471 -0.00367 0.00000 -0.08808 -0.08921 2.06551 D89 2.22022 -0.00299 0.00000 -0.08049 -0.08142 2.13880 D90 -2.47282 -0.00304 0.00000 -0.06252 -0.06349 -2.53631 D91 0.04280 0.00042 0.00000 0.00818 0.00774 0.05054 Item Value Threshold Converged? Maximum Force 0.011982 0.000450 NO RMS Force 0.002975 0.000300 NO Maximum Displacement 0.274464 0.001800 NO RMS Displacement 0.053997 0.001200 NO Predicted change in Energy=-2.048207D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.310493 -0.713705 0.104445 2 6 0 0.111278 -0.838749 0.534752 3 6 0 -0.847361 1.688805 0.704109 4 6 0 -1.844847 0.713293 0.193495 5 1 0 -1.446339 -1.120749 -0.930925 6 1 0 -1.913377 -1.365956 0.797401 7 1 0 -2.254315 1.049821 -0.794019 8 1 0 -2.703348 0.722113 0.924407 9 1 0 -1.079582 2.762659 0.605449 10 1 0 0.591537 -1.822912 0.405540 11 6 0 0.105800 1.289734 1.631964 12 1 0 0.363402 1.933535 2.485448 13 6 0 0.580755 -0.011066 1.565684 14 1 0 1.201816 -0.425079 2.372621 15 8 0 2.606951 1.668659 -0.452280 16 6 0 2.337598 0.304727 -0.656656 17 8 0 3.232607 -0.478179 -0.381050 18 6 0 1.440491 2.395611 -0.778421 19 8 0 1.497500 3.603822 -0.612954 20 6 0 0.943278 0.157475 -1.186932 21 1 0 0.734053 -0.646281 -1.898785 22 6 0 0.406811 1.450707 -1.271473 23 1 0 -0.308065 1.781193 -2.025463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490715 0.000000 3 C 2.519155 2.708542 0.000000 4 C 1.526364 2.520262 1.485708 0.000000 5 H 1.120772 2.157291 3.305405 2.187885 0.000000 6 H 1.126538 2.108592 3.236766 2.166258 1.807031 7 H 2.192730 3.305807 2.152256 1.120759 2.320117 8 H 2.161933 3.241950 2.104213 1.127533 2.901460 9 H 3.519863 3.793849 1.103097 2.226037 4.192352 10 H 2.222323 1.102688 3.806799 3.523247 2.536161 11 C 2.890150 2.394650 1.388772 2.491285 3.845512 12 H 3.934333 3.399168 2.167720 3.408578 4.927009 13 C 2.491132 1.402957 2.381467 2.879435 3.401994 14 H 3.397002 2.176732 3.384016 3.914925 4.290699 15 O 4.618654 3.672834 3.642788 4.598723 4.943587 16 C 3.863295 2.771911 3.729787 4.287486 4.052824 17 O 4.575034 3.272827 4.745474 5.246928 4.754766 18 C 4.244433 3.735280 2.816334 3.816840 4.552124 19 O 5.200050 4.793254 3.301563 4.491860 5.575739 20 C 2.739726 2.156127 3.021158 3.160405 2.722070 21 H 2.863153 2.519324 3.837779 3.588427 2.432279 22 C 3.086578 2.931108 2.352139 2.785656 3.187871 23 H 3.430144 3.687092 2.783871 2.902738 3.303778 6 7 8 9 10 6 H 0.000000 7 H 2.912874 0.000000 8 H 2.236117 1.806104 0.000000 9 H 4.216340 2.504461 2.627200 0.000000 10 H 2.576229 4.217869 4.195550 4.884676 0.000000 11 C 3.438933 3.393096 2.951973 2.151365 3.380624 12 H 4.349697 4.288158 3.648197 2.510786 4.299878 13 C 2.940523 3.838138 3.425510 3.372287 2.151472 14 H 3.615383 4.914039 4.320148 4.299924 2.489133 15 O 5.586050 4.912397 5.566910 3.988251 4.121749 16 C 4.793355 4.653998 5.299538 4.394480 2.950227 17 O 5.353321 5.710661 6.195198 5.483720 3.066314 18 C 5.280249 3.932300 4.782428 2.898377 4.463006 19 O 6.190466 4.542226 5.321170 2.972105 5.595314 20 C 3.797223 3.342943 4.251406 3.753875 2.565468 21 H 3.846587 3.609378 4.653884 4.602318 2.591271 22 C 4.194890 2.733178 3.876316 2.730095 3.682808 23 H 4.522183 2.416453 3.944713 2.912080 4.439441 11 12 13 14 15 11 C 0.000000 12 H 1.099670 0.000000 13 C 1.386382 2.162101 0.000000 14 H 2.165734 2.505739 1.099214 0.000000 15 O 3.277715 3.705931 3.316493 3.786583 0.000000 16 C 3.344988 4.052565 2.850442 3.316495 1.405215 17 O 4.117604 4.718635 3.322693 3.421935 2.237283 18 C 2.968892 3.467922 3.467863 4.235838 1.412606 19 O 3.511622 3.698126 4.319063 5.023259 2.236415 20 C 3.151120 4.120318 2.781497 3.616163 2.364571 21 H 4.075420 5.100425 3.525556 4.302633 3.310449 22 C 2.923434 3.788068 3.196325 4.174928 2.357794 23 H 3.713434 4.563157 4.110783 5.146895 3.314346 16 17 18 19 20 16 C 0.000000 17 O 1.220632 0.000000 18 C 2.278470 3.410023 0.000000 19 O 3.404659 4.441521 1.220820 0.000000 20 C 1.499001 2.508890 2.328810 3.537502 0.000000 21 H 2.240237 2.928234 3.317738 4.505507 1.093862 22 C 2.327918 3.535332 1.484735 2.501830 1.402637 23 H 3.324623 4.510568 2.233847 2.928690 2.214826 21 22 23 21 H 0.000000 22 C 2.213135 0.000000 23 H 2.644748 1.090309 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 -2.358511 -0.664442 -0.635388 2 6 0 -1.285593 -1.355265 0.135224 3 6 0 -1.268663 1.336018 0.440032 4 6 0 -2.340879 0.852580 -0.467694 5 1 0 -2.305217 -0.940960 -1.720206 6 1 0 -3.338555 -1.057009 -0.242333 7 1 0 -2.274609 1.364593 -1.462456 8 1 0 -3.318839 1.166094 -0.002253 9 1 0 -1.054733 2.418077 0.454416 10 1 0 -1.178504 -2.442430 -0.014856 11 6 0 -0.860705 0.555882 1.514112 12 1 0 -0.665191 1.009988 2.496373 13 6 0 -0.892063 -0.822855 1.372141 14 1 0 -0.744360 -1.481325 2.239823 15 8 0 2.120632 0.012371 0.265258 16 6 0 1.454231 -1.126608 -0.217719 17 8 0 1.873885 -2.208776 0.160099 18 6 0 1.457539 1.151727 -0.242315 19 8 0 1.892889 2.232541 0.121983 20 6 0 0.338017 -0.692494 -1.119171 21 1 0 0.083558 -1.318608 -1.979268 22 6 0 0.359105 0.709856 -1.138211 23 1 0 0.082338 1.326098 -1.994025 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2257069 0.8669323 0.6662461 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.9479237099 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.360116036121E-01 A.U. after 19 cycles Convg = 0.4391D-08 -V/T = 0.9992 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 0.001823733 0.003763366 -0.002266597 2 6 0.005443104 0.001188631 0.005408330 3 6 0.004652467 0.006328641 -0.008308654 4 6 0.002683832 -0.001941472 -0.001682115 5 1 0.000250559 0.000618511 -0.000237686 6 1 -0.000481731 -0.000731667 -0.000997473 7 1 0.000575706 -0.000780505 -0.000490472 8 1 -0.000967779 0.000907268 -0.000908002 9 1 -0.001500157 -0.001558093 -0.002049094 10 1 -0.001036681 0.000030700 -0.003140832 11 6 -0.018981407 0.004969040 0.007662893 12 1 0.009897450 0.006005829 -0.006417720 13 6 -0.011879850 -0.021190341 0.000405805 14 1 0.011361187 0.002728086 -0.006173254 15 8 -0.000381473 0.000018898 0.001610417 16 6 -0.001999253 -0.001111305 0.001770477 17 8 0.000440420 0.000663700 -0.001433618 18 6 -0.000581393 -0.000003210 0.001194715 19 8 0.000505036 0.000050427 -0.000645340 20 6 0.007642054 0.004084938 -0.002464677 21 1 -0.004946595 -0.004419098 0.006262797 22 6 0.006372517 -0.000146435 0.004662941 23 1 -0.008891744 0.000524090 0.008237156 ------------------------------------------------------------------- Cartesian Forces: Max 0.021190341 RMS 0.005420508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014976146 RMS 0.002279614 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04533 0.00028 0.00206 0.00487 0.00663 Eigenvalues --- 0.00716 0.01019 0.01145 0.01499 0.01572 Eigenvalues --- 0.01878 0.02007 0.02307 0.02449 0.02630 Eigenvalues --- 0.02800 0.03102 0.03225 0.03265 0.03391 Eigenvalues --- 0.03572 0.03705 0.03836 0.04150 0.04363 Eigenvalues --- 0.05063 0.05556 0.05829 0.06585 0.06956 Eigenvalues --- 0.07189 0.07244 0.08241 0.09658 0.09752 Eigenvalues --- 0.10662 0.11742 0.15104 0.15922 0.19822 Eigenvalues --- 0.24679 0.25118 0.25916 0.26431 0.26628 Eigenvalues --- 0.28853 0.29533 0.30660 0.31914 0.32176 Eigenvalues --- 0.32249 0.32332 0.33381 0.33499 0.35496 Eigenvalues --- 0.37018 0.38132 0.40303 0.40445 0.45165 Eigenvalues --- 0.49183 1.10521 1.11301 Eigenvectors required to have negative eigenvalues: R11 R7 R14 R15 D40 1 0.55922 0.41566 0.32582 0.21001 -0.15941 D20 R17 D32 D24 D33 1 0.14362 0.12821 -0.12421 0.12261 -0.11597 RFO step: Lambda0=5.444029602D-05 Lambda=-1.92429551D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.685 Iteration 1 RMS(Cart)= 0.04470931 RMS(Int)= 0.00160247 Iteration 2 RMS(Cart)= 0.00147557 RMS(Int)= 0.00049065 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00049064 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81704 0.00078 0.00000 0.00398 0.00373 2.82077 R2 2.88441 0.00131 0.00000 -0.00577 -0.00622 2.87819 R3 2.11795 -0.00004 0.00000 0.00153 0.00153 2.11948 R4 2.12885 0.00007 0.00000 -0.00033 -0.00033 2.12851 R5 2.08378 0.00050 0.00000 0.00370 0.00347 2.08724 R6 2.65121 -0.00792 0.00000 -0.03492 -0.03470 2.61651 R7 4.07449 -0.00346 0.00000 -0.02178 -0.02191 4.05258 R8 2.80758 0.00076 0.00000 0.00430 0.00418 2.81176 R9 2.08455 -0.00003 0.00000 0.00090 0.00072 2.08527 R10 2.62440 -0.00175 0.00000 0.00017 0.00009 2.62449 R11 4.44490 -0.00727 0.00000 -0.17111 -0.17128 4.27362 R12 2.11793 -0.00001 0.00000 0.00144 0.00144 2.11936 R13 2.13073 0.00016 0.00000 -0.00049 -0.00049 2.13023 R14 5.15913 -0.00433 0.00000 -0.12813 -0.12787 5.03126 R15 4.84803 -0.00233 0.00000 -0.02310 -0.02280 4.82523 R16 2.07807 0.00085 0.00000 -0.00248 -0.00248 2.07559 R17 2.61988 0.01498 0.00000 0.05286 0.05302 2.67290 R18 2.07721 0.00086 0.00000 -0.00094 -0.00094 2.07627 R19 2.65547 0.00008 0.00000 0.00167 0.00142 2.65689 R20 2.66944 -0.00018 0.00000 -0.00413 -0.00421 2.66522 R21 2.30666 -0.00043 0.00000 -0.00060 -0.00060 2.30606 R22 2.83270 -0.00106 0.00000 -0.00627 -0.00635 2.82635 R23 2.30702 -0.00001 0.00000 -0.00019 -0.00019 2.30683 R24 2.80574 0.00017 0.00000 0.00267 0.00287 2.80862 R25 2.06710 0.00012 0.00000 -0.00059 -0.00059 2.06651 R26 2.65060 -0.00052 0.00000 -0.00063 -0.00009 2.65051 R27 2.06038 0.00029 0.00000 0.00010 0.00010 2.06049 A1 1.97738 0.00166 0.00000 0.01186 0.01164 1.98902 A2 1.93029 -0.00044 0.00000 -0.00678 -0.00689 1.92340 A3 1.85906 -0.00028 0.00000 0.00305 0.00324 1.86230 A4 1.92944 -0.00112 0.00000 -0.00752 -0.00733 1.92211 A5 1.89447 0.00010 0.00000 0.00248 0.00236 1.89683 A6 1.86827 0.00005 0.00000 -0.00327 -0.00329 1.86497 A7 2.04478 0.00041 0.00000 -0.01270 -0.01371 2.03107 A8 2.07349 0.00090 0.00000 0.01105 0.01089 2.08437 A9 1.66974 -0.00224 0.00000 -0.01188 -0.01204 1.65770 A10 2.05658 -0.00005 0.00000 0.02785 0.02746 2.08404 A11 1.75692 -0.00064 0.00000 -0.03932 -0.03911 1.71781 A12 2.05682 0.00065 0.00000 -0.00784 -0.00764 2.04918 A13 2.09640 -0.00044 0.00000 -0.00845 -0.00824 2.08817 A14 1.57366 -0.00137 0.00000 0.00532 0.00508 1.57874 A15 2.07599 0.00025 0.00000 0.01808 0.01764 2.09363 A16 1.73768 -0.00126 0.00000 -0.02719 -0.02703 1.71065 A17 1.98107 0.00061 0.00000 0.00848 0.00839 1.98947 A18 1.93608 -0.00061 0.00000 -0.00722 -0.00739 1.92870 A19 1.88776 0.00019 0.00000 0.00308 0.00323 1.89099 A20 1.92939 -0.00037 0.00000 -0.00520 -0.00496 1.92443 A21 1.85800 0.00033 0.00000 0.00486 0.00462 1.86262 A22 1.86570 -0.00014 0.00000 -0.00397 -0.00396 1.86174 A23 2.10724 0.00066 0.00000 0.00970 0.00716 2.11441 A24 2.06327 -0.00069 0.00000 0.00795 0.00724 2.07051 A25 2.10153 0.00085 0.00000 -0.00158 -0.00414 2.09739 A26 2.06466 -0.00042 0.00000 -0.00171 -0.00180 2.06286 A27 2.10169 0.00057 0.00000 0.01859 0.01623 2.11793 A28 2.10815 0.00054 0.00000 -0.00392 -0.00630 2.10184 A29 1.88351 -0.00010 0.00000 -0.00024 -0.00036 1.88315 A30 2.03663 -0.00049 0.00000 -0.00502 -0.00499 2.03164 A31 1.90191 0.00013 0.00000 0.00129 0.00121 1.90312 A32 2.34465 0.00036 0.00000 0.00374 0.00377 2.34842 A33 2.02578 -0.00020 0.00000 0.00006 -0.00012 2.02567 A34 1.90081 -0.00020 0.00000 0.00017 0.00052 1.90132 A35 2.35655 0.00040 0.00000 -0.00024 -0.00041 2.35614 A36 1.69294 -0.00003 0.00000 0.02079 0.02051 1.71345 A37 1.67733 -0.00241 0.00000 -0.04709 -0.04675 1.63058 A38 1.90344 0.00040 0.00000 -0.01731 -0.01709 1.88635 A39 1.55457 -0.00003 0.00000 0.02451 0.02451 1.57908 A40 1.38016 -0.00249 0.00000 -0.04932 -0.04934 1.33082 A41 2.34159 0.00070 0.00000 -0.01462 -0.01463 2.32696 A42 2.07180 0.00076 0.00000 0.01365 0.01326 2.08507 A43 1.86138 0.00022 0.00000 0.00070 0.00103 1.86241 A44 2.17134 0.00046 0.00000 0.01695 0.01552 2.18687 A45 1.59868 0.00013 0.00000 0.02069 0.02048 1.61916 A46 1.82001 0.00243 0.00000 0.04387 0.04405 1.86406 A47 1.77271 -0.00413 0.00000 -0.09748 -0.09740 1.67530 A48 1.41508 0.00006 0.00000 0.01938 0.01884 1.43392 A49 2.22669 0.00273 0.00000 0.05526 0.05551 2.28220 A50 1.54358 -0.00400 0.00000 -0.09966 -0.09917 1.44441 A51 1.87599 -0.00001 0.00000 -0.00078 -0.00158 1.87441 A52 2.08658 0.00086 0.00000 0.01479 0.01431 2.10089 A53 2.17964 0.00029 0.00000 0.01140 0.01152 2.19117 D1 -3.04249 0.00167 0.00000 0.03423 0.03396 -3.00853 D2 0.59219 -0.00098 0.00000 -0.02891 -0.02890 0.56329 D3 -1.24867 0.00087 0.00000 0.02135 0.02143 -1.22724 D4 -0.86510 0.00108 0.00000 0.02790 0.02758 -0.83752 D5 2.76958 -0.00156 0.00000 -0.03524 -0.03528 2.73430 D6 0.92872 0.00029 0.00000 0.01502 0.01506 0.94378 D7 1.15911 0.00076 0.00000 0.02226 0.02197 1.18108 D8 -1.48940 -0.00188 0.00000 -0.04088 -0.04089 -1.53029 D9 2.95293 -0.00003 0.00000 0.00938 0.00944 2.96237 D10 -0.01068 0.00043 0.00000 0.00757 0.00721 -0.00347 D11 2.17407 -0.00007 0.00000 0.00139 0.00112 2.17519 D12 -2.06825 -0.00047 0.00000 -0.00563 -0.00589 -2.07414 D13 -2.18854 0.00064 0.00000 0.01350 0.01336 -2.17518 D14 -0.00378 0.00014 0.00000 0.00732 0.00727 0.00348 D15 2.03708 -0.00026 0.00000 0.00030 0.00026 2.03734 D16 2.05045 0.00116 0.00000 0.02027 0.02010 2.07055 D17 -2.04798 0.00066 0.00000 0.01408 0.01401 -2.03398 D18 -0.00712 0.00026 0.00000 0.00706 0.00700 -0.00012 D19 -0.63752 0.00209 0.00000 0.04120 0.04096 -0.59656 D20 2.36390 0.00767 0.00000 0.14469 0.14530 2.50920 D21 3.00047 -0.00071 0.00000 -0.01095 -0.01212 2.98835 D22 -0.28129 0.00487 0.00000 0.09254 0.09222 -0.18907 D23 1.15328 -0.00066 0.00000 0.00682 0.00628 1.15956 D24 -2.12848 0.00492 0.00000 0.11031 0.11062 -2.01786 D25 2.94664 -0.00022 0.00000 0.00010 0.00045 2.94709 D26 -1.24238 0.00006 0.00000 0.00856 0.00813 -1.23426 D27 1.02060 -0.00055 0.00000 -0.00478 -0.00447 1.01613 D28 0.83908 -0.00040 0.00000 0.00083 0.00035 0.83944 D29 2.93325 -0.00012 0.00000 0.00929 0.00803 2.94128 D30 -1.08695 -0.00072 0.00000 -0.00406 -0.00457 -1.09152 D31 2.92736 -0.00014 0.00000 0.01178 0.01161 2.93897 D32 0.73902 0.00049 0.00000 0.01906 0.01901 0.75804 D33 -1.28109 0.00066 0.00000 0.02369 0.02365 -1.25744 D34 -0.56473 0.00137 0.00000 0.02106 0.02069 -0.54405 D35 -2.75307 0.00200 0.00000 0.02834 0.02809 -2.72498 D36 1.51000 0.00217 0.00000 0.03296 0.03273 1.54273 D37 1.20098 -0.00096 0.00000 -0.00837 -0.00857 1.19242 D38 -0.98735 -0.00033 0.00000 -0.00110 -0.00117 -0.98852 D39 -3.00747 -0.00016 0.00000 0.00353 0.00347 -3.00399 D40 -2.40746 -0.00742 0.00000 -0.12982 -0.12989 -2.53735 D41 0.57486 -0.00150 0.00000 -0.01605 -0.01571 0.55915 D42 0.37982 -0.00582 0.00000 -0.12566 -0.12577 0.25405 D43 -2.92104 0.00009 0.00000 -0.01189 -0.01159 -2.93263 D44 2.20370 -0.00495 0.00000 -0.11784 -0.11812 2.08558 D45 -1.09716 0.00097 0.00000 -0.00408 -0.00393 -1.10110 D46 -3.11853 0.00069 0.00000 0.00636 0.00581 -3.11272 D47 -1.22488 0.00100 0.00000 0.01632 0.01638 -1.20849 D48 1.05943 0.00040 0.00000 0.00081 0.00033 1.05976 D49 -1.01337 -0.00015 0.00000 -0.00400 -0.00425 -1.01762 D50 0.88028 0.00015 0.00000 0.00596 0.00632 0.88661 D51 -3.11860 -0.00044 0.00000 -0.00956 -0.00973 -3.12833 D52 0.04139 -0.00039 0.00000 -0.01732 -0.01743 0.02397 D53 -2.95949 -0.00600 0.00000 -0.12309 -0.12265 -3.08214 D54 3.02426 0.00548 0.00000 0.09713 0.09667 3.12092 D55 0.02338 -0.00012 0.00000 -0.00865 -0.00856 0.01482 D56 -3.10313 -0.00070 0.00000 -0.01463 -0.01485 -3.11798 D57 0.03658 -0.00051 0.00000 -0.01187 -0.01199 0.02459 D58 3.10299 0.00098 0.00000 0.02308 0.02314 3.12614 D59 -0.04726 0.00079 0.00000 0.02197 0.02207 -0.02519 D60 -1.97215 -0.00044 0.00000 0.00753 0.00732 -1.96483 D61 -2.38955 -0.00077 0.00000 0.00232 0.00202 -2.38753 D62 2.54973 0.00221 0.00000 0.04707 0.04678 2.59651 D63 -0.01144 0.00004 0.00000 -0.00313 -0.00308 -0.01453 D64 1.16709 -0.00020 0.00000 0.01097 0.01090 1.17799 D65 0.74969 -0.00054 0.00000 0.00575 0.00561 0.75530 D66 -0.59422 0.00245 0.00000 0.05051 0.05036 -0.54386 D67 3.12780 0.00027 0.00000 0.00031 0.00050 3.12830 D68 1.88185 0.00184 0.00000 0.02904 0.02917 1.91102 D69 2.25182 0.00211 0.00000 0.03922 0.03940 2.29122 D70 0.04028 -0.00077 0.00000 -0.02407 -0.02415 0.01612 D71 -2.58154 -0.00273 0.00000 -0.06947 -0.06986 -2.65139 D72 -1.27075 0.00160 0.00000 0.02763 0.02780 -1.24294 D73 -0.90078 0.00187 0.00000 0.03781 0.03804 -0.86274 D74 -3.11232 -0.00101 0.00000 -0.02549 -0.02552 -3.13784 D75 0.54905 -0.00297 0.00000 -0.07089 -0.07122 0.47783 D76 0.11248 -0.00033 0.00000 -0.00433 -0.00456 0.10791 D77 0.18577 -0.00036 0.00000 -0.01064 -0.01116 0.17461 D78 1.79384 0.00065 0.00000 0.03310 0.03294 1.82678 D79 -1.90249 0.00295 0.00000 0.08253 0.08238 -1.82011 D80 0.14241 0.00005 0.00000 0.00800 0.00800 0.15041 D81 0.21570 0.00002 0.00000 0.00169 0.00141 0.21711 D82 1.82377 0.00103 0.00000 0.04543 0.04551 1.86928 D83 -1.87256 0.00333 0.00000 0.09486 0.09495 -1.77761 D84 -1.69849 -0.00055 0.00000 -0.02129 -0.02135 -1.71984 D85 -1.62520 -0.00057 0.00000 -0.02760 -0.02795 -1.65315 D86 -0.01713 0.00043 0.00000 0.01614 0.01615 -0.00098 D87 2.56973 0.00274 0.00000 0.06557 0.06559 2.63532 D88 2.06551 -0.00300 0.00000 -0.07325 -0.07356 1.99195 D89 2.13880 -0.00303 0.00000 -0.07956 -0.08015 2.05865 D90 -2.53631 -0.00202 0.00000 -0.03582 -0.03605 -2.57237 D91 0.05054 0.00028 0.00000 0.01361 0.01339 0.06393 Item Value Threshold Converged? Maximum Force 0.014976 0.000450 NO RMS Force 0.002280 0.000300 NO Maximum Displacement 0.248409 0.001800 NO RMS Displacement 0.044801 0.001200 NO Predicted change in Energy=-1.128592D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.314536 -0.714481 0.096988 2 6 0 0.101196 -0.859238 0.547395 3 6 0 -0.852347 1.700243 0.672977 4 6 0 -1.842591 0.712482 0.165385 5 1 0 -1.434085 -1.120911 -0.941503 6 1 0 -1.937877 -1.362718 0.775166 7 1 0 -2.234855 1.034596 -0.834703 8 1 0 -2.716178 0.733784 0.877518 9 1 0 -1.100046 2.769983 0.563575 10 1 0 0.566450 -1.849001 0.392869 11 6 0 0.104395 1.300931 1.597106 12 1 0 0.453138 1.982750 2.384436 13 6 0 0.587040 -0.027472 1.541993 14 1 0 1.302197 -0.391244 2.292593 15 8 0 2.601919 1.664574 -0.411489 16 6 0 2.337554 0.301916 -0.635144 17 8 0 3.245422 -0.474864 -0.387046 18 6 0 1.433112 2.389698 -0.723329 19 8 0 1.493464 3.598511 -0.564308 20 6 0 0.939950 0.153566 -1.146639 21 1 0 0.702764 -0.662590 -1.834741 22 6 0 0.390611 1.443053 -1.198733 23 1 0 -0.380548 1.775909 -1.894011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492688 0.000000 3 C 2.525129 2.734220 0.000000 4 C 1.523071 2.528743 1.487920 0.000000 5 H 1.121580 2.154618 3.302102 2.180232 0.000000 6 H 1.126361 2.112627 3.251238 2.165033 1.805333 7 H 2.185020 3.309674 2.151166 1.121520 2.301924 8 H 2.161319 3.253352 2.109442 1.127272 2.896980 9 H 3.522101 3.822890 1.103479 2.223339 4.185200 10 H 2.216481 1.104522 3.832568 3.523694 2.512529 11 C 2.885412 2.401714 1.388819 2.487337 3.831027 12 H 3.953751 3.402275 2.170989 3.436297 4.925058 13 C 2.485158 1.384596 2.410814 2.888890 3.383535 14 H 3.431101 2.169594 3.411676 3.953848 4.298724 15 O 4.610539 3.680040 3.620676 4.581804 4.932461 16 C 3.860938 2.783518 3.720480 4.275865 4.042717 17 O 4.591832 3.302587 4.758829 5.253841 4.756321 18 C 4.225923 3.734210 2.765564 3.785908 4.537929 19 O 5.188842 4.800606 3.261461 4.471116 5.566486 20 C 2.717135 2.144535 2.985890 3.126712 2.702298 21 H 2.793522 2.464777 3.780212 3.517123 2.360944 22 C 3.039963 2.904009 2.261502 2.716937 3.157467 23 H 3.322417 3.624437 2.611082 2.740357 3.226264 6 7 8 9 10 6 H 0.000000 7 H 2.902928 0.000000 8 H 2.238649 1.803846 0.000000 9 H 4.222078 2.500908 2.618501 0.000000 10 H 2.579589 4.203496 4.204915 4.913385 0.000000 11 C 3.455645 3.384778 2.965652 2.162631 3.403784 12 H 4.415751 4.299670 3.724954 2.519454 4.319895 13 C 2.957383 3.839240 3.454314 3.410177 2.153806 14 H 3.707348 4.931910 4.406297 4.330545 2.505061 15 O 5.584120 4.895954 5.550681 3.984623 4.139484 16 C 4.799926 4.635038 5.292907 4.398338 2.969859 17 O 5.385686 5.701957 6.212940 5.505979 3.110211 18 C 5.262099 3.911866 4.745669 2.866641 4.468061 19 O 6.179166 4.532895 5.292127 2.947011 5.608113 20 C 3.778139 3.309517 4.219139 3.732566 2.553402 21 H 3.778197 3.536965 4.582071 4.559012 2.527528 22 C 4.146141 2.681871 3.803422 2.662430 3.660838 23 H 4.404629 2.260560 3.771282 2.746924 4.389373 11 12 13 14 15 11 C 0.000000 12 H 1.098357 0.000000 13 C 1.414438 2.183719 0.000000 14 H 2.186752 2.522931 1.098717 0.000000 15 O 3.225572 3.540578 3.277018 3.636993 0.000000 16 C 3.311792 3.936253 2.812956 3.181835 1.405968 17 O 4.117810 4.638731 3.314868 3.311130 2.234254 18 C 2.887096 3.283925 3.419098 4.104456 1.410376 19 O 3.446752 3.519667 4.290205 4.910867 2.234310 20 C 3.089131 4.006418 2.717731 3.500908 2.363415 21 H 3.998878 4.986140 3.437892 4.179454 3.323872 22 C 2.814042 3.624125 3.116506 4.047838 2.357691 23 H 3.556497 4.363820 3.999317 5.005580 3.332473 16 17 18 19 20 16 C 0.000000 17 O 1.220313 0.000000 18 C 2.276978 3.406358 0.000000 19 O 3.403681 4.437698 1.220721 0.000000 20 C 1.495638 2.507411 2.328666 3.537391 0.000000 21 H 2.245405 2.931923 3.329430 4.516214 1.093550 22 C 2.326030 3.533722 1.486255 2.502954 1.402592 23 H 3.338485 4.525990 2.244237 2.932901 2.221323 21 22 23 21 H 0.000000 22 C 2.221638 0.000000 23 H 2.668961 1.090363 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 -2.365050 -0.688314 -0.582548 2 6 0 -1.283529 -1.378974 0.179961 3 6 0 -1.254678 1.344225 0.423502 4 6 0 -2.345333 0.828624 -0.447435 5 1 0 -2.322940 -0.980006 -1.664714 6 1 0 -3.343092 -1.073837 -0.178204 7 1 0 -2.296914 1.312475 -1.458054 8 1 0 -3.316859 1.155735 0.021475 9 1 0 -1.062554 2.430733 0.407528 10 1 0 -1.178798 -2.465015 0.008155 11 6 0 -0.806584 0.576360 1.490466 12 1 0 -0.475351 1.044078 2.427436 13 6 0 -0.835316 -0.832704 1.370674 14 1 0 -0.540579 -1.469164 2.216386 15 8 0 2.114710 0.032252 0.235752 16 6 0 1.456295 -1.117092 -0.235677 17 8 0 1.917291 -2.190153 0.118141 18 6 0 1.420972 1.159559 -0.251142 19 8 0 1.861115 2.247075 0.086116 20 6 0 0.303590 -0.701809 -1.093432 21 1 0 -0.004307 -1.339813 -1.926501 22 6 0 0.289361 0.700702 -1.098410 23 1 0 -0.081910 1.327964 -1.909329 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2376580 0.8810665 0.6686101 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4230585370 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.454189095065E-01 A.U. after 15 cycles Convg = 0.3515D-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 0.001324957 0.000634369 -0.001786991 2 6 -0.002801849 -0.005739465 -0.003558332 3 6 0.005640466 -0.002083899 -0.002358712 4 6 -0.000430798 -0.000041476 -0.000196459 5 1 0.000089871 0.000202785 -0.000157603 6 1 -0.000296232 -0.000559839 -0.000626283 7 1 -0.000056021 -0.000578312 -0.000263202 8 1 -0.000729019 0.000639187 -0.000599940 9 1 -0.000402880 -0.001849966 -0.000777506 10 1 -0.000913995 0.000881167 -0.001093462 11 6 -0.006525380 -0.014820311 0.004466319 12 1 0.006648738 0.003002652 -0.004592110 13 6 -0.012564301 0.014539352 0.010516672 14 1 0.006932370 0.002732105 -0.004505817 15 8 0.000201979 0.000028880 0.001172444 16 6 -0.000346941 -0.001064615 0.000602758 17 8 0.000747465 -0.000340910 -0.000958460 18 6 -0.000110157 0.000763651 -0.000291753 19 8 0.000052904 0.000537012 -0.000417779 20 6 0.005914862 0.003659318 -0.004219570 21 1 -0.003139766 -0.002714145 0.004196017 22 6 0.005871471 0.001605569 0.000164548 23 1 -0.005107744 0.000566890 0.005285221 ------------------------------------------------------------------- Cartesian Forces: Max 0.014820311 RMS 0.004206086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012373531 RMS 0.001605206 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04522 0.00026 0.00206 0.00522 0.00613 Eigenvalues --- 0.00738 0.00976 0.01033 0.01489 0.01578 Eigenvalues --- 0.01886 0.01989 0.02361 0.02412 0.02633 Eigenvalues --- 0.02781 0.02850 0.03136 0.03214 0.03237 Eigenvalues --- 0.03564 0.03721 0.03809 0.04143 0.04331 Eigenvalues --- 0.05147 0.05323 0.05565 0.06713 0.06907 Eigenvalues --- 0.07186 0.07231 0.08165 0.09598 0.09709 Eigenvalues --- 0.10635 0.11740 0.15107 0.15917 0.19817 Eigenvalues --- 0.24657 0.25492 0.25918 0.26412 0.26838 Eigenvalues --- 0.28852 0.30399 0.30694 0.31916 0.32195 Eigenvalues --- 0.32249 0.32333 0.33403 0.33539 0.35748 Eigenvalues --- 0.37019 0.38293 0.40302 0.40445 0.45166 Eigenvalues --- 0.49198 1.10522 1.11304 Eigenvectors required to have negative eigenvalues: R11 R7 R14 R15 D40 1 0.55826 0.41318 0.32474 0.20848 -0.16151 D20 R17 D32 D24 D33 1 0.14617 0.13422 -0.12358 0.12346 -0.11528 RFO step: Lambda0=1.089826804D-05 Lambda=-1.13323152D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.767 Iteration 1 RMS(Cart)= 0.04261898 RMS(Int)= 0.00178234 Iteration 2 RMS(Cart)= 0.00180998 RMS(Int)= 0.00069318 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00069318 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82077 -0.00064 0.00000 -0.00342 -0.00365 2.81713 R2 2.87819 -0.00039 0.00000 0.00280 0.00279 2.88098 R3 2.11948 0.00006 0.00000 0.00073 0.00073 2.12021 R4 2.12851 0.00011 0.00000 -0.00017 -0.00017 2.12834 R5 2.08724 -0.00019 0.00000 -0.00897 -0.00890 2.07835 R6 2.61651 0.00659 0.00000 0.03310 0.03332 2.64983 R7 4.05258 0.00103 0.00000 0.05033 0.05013 4.10271 R8 2.81176 0.00122 0.00000 0.00748 0.00770 2.81946 R9 2.08527 -0.00025 0.00000 -0.00002 -0.00026 2.08501 R10 2.62449 -0.00226 0.00000 -0.01575 -0.01588 2.60861 R11 4.27362 -0.00109 0.00000 -0.12462 -0.12479 4.14883 R12 2.11936 0.00009 0.00000 0.00021 0.00021 2.11958 R13 2.13023 0.00020 0.00000 -0.00118 -0.00118 2.12905 R14 5.03126 -0.00277 0.00000 -0.14332 -0.14304 4.88823 R15 4.82523 -0.00120 0.00000 0.01806 0.01811 4.84334 R16 2.07559 0.00068 0.00000 0.00376 0.00376 2.07936 R17 2.67290 -0.01237 0.00000 -0.06321 -0.06310 2.60980 R18 2.07627 0.00053 0.00000 0.00080 0.00080 2.07708 R19 2.65689 0.00041 0.00000 0.00295 0.00272 2.65962 R20 2.66522 0.00045 0.00000 -0.00052 -0.00050 2.66472 R21 2.30606 0.00058 0.00000 0.00026 0.00026 2.30631 R22 2.82635 0.00035 0.00000 -0.00643 -0.00659 2.81975 R23 2.30683 0.00048 0.00000 -0.00014 -0.00014 2.30668 R24 2.80862 0.00070 0.00000 0.00604 0.00628 2.81489 R25 2.06651 0.00007 0.00000 -0.00064 -0.00064 2.06587 R26 2.65051 -0.00082 0.00000 0.00012 0.00018 2.65069 R27 2.06049 0.00042 0.00000 0.00176 0.00176 2.06224 A1 1.98902 -0.00131 0.00000 -0.00706 -0.00736 1.98166 A2 1.92340 0.00028 0.00000 0.00270 0.00277 1.92617 A3 1.86230 0.00064 0.00000 0.00648 0.00656 1.86886 A4 1.92211 0.00064 0.00000 -0.00315 -0.00301 1.91910 A5 1.89683 0.00017 0.00000 0.00614 0.00619 1.90302 A6 1.86497 -0.00038 0.00000 -0.00463 -0.00468 1.86030 A7 2.03107 0.00027 0.00000 0.00624 0.00591 2.03698 A8 2.08437 -0.00028 0.00000 0.00452 0.00479 2.08916 A9 1.65770 0.00139 0.00000 0.00323 0.00282 1.66052 A10 2.08404 0.00060 0.00000 0.00824 0.00724 2.09128 A11 1.71781 -0.00154 0.00000 -0.03365 -0.03333 1.68448 A12 2.04918 -0.00032 0.00000 -0.02064 -0.02015 2.02903 A13 2.08817 0.00114 0.00000 0.01842 0.01860 2.10677 A14 1.57874 0.00104 0.00000 0.03564 0.03544 1.61418 A15 2.09363 -0.00077 0.00000 -0.00248 -0.00328 2.09035 A16 1.71065 -0.00014 0.00000 -0.00398 -0.00413 1.70652 A17 1.98947 -0.00099 0.00000 -0.01306 -0.01288 1.97659 A18 1.92870 -0.00005 0.00000 -0.00369 -0.00364 1.92506 A19 1.89099 0.00057 0.00000 0.00996 0.00983 1.90082 A20 1.92443 0.00062 0.00000 0.00414 0.00399 1.92843 A21 1.86262 0.00031 0.00000 0.00976 0.00975 1.87237 A22 1.86174 -0.00042 0.00000 -0.00613 -0.00611 1.85563 A23 2.11441 -0.00031 0.00000 -0.00975 -0.01296 2.10145 A24 2.07051 0.00134 0.00000 -0.00471 -0.00502 2.06548 A25 2.09739 -0.00088 0.00000 0.01939 0.01599 2.11338 A26 2.06286 0.00051 0.00000 0.00817 0.00807 2.07093 A27 2.11793 0.00040 0.00000 -0.00852 -0.01210 2.10583 A28 2.10184 -0.00079 0.00000 0.00439 0.00078 2.10262 A29 1.88315 -0.00028 0.00000 0.00064 0.00053 1.88368 A30 2.03164 0.00007 0.00000 0.00026 0.00038 2.03203 A31 1.90312 0.00008 0.00000 -0.00163 -0.00189 1.90123 A32 2.34842 -0.00015 0.00000 0.00137 0.00149 2.34992 A33 2.02567 0.00020 0.00000 0.00297 0.00279 2.02845 A34 1.90132 -0.00009 0.00000 0.00033 0.00069 1.90202 A35 2.35614 -0.00011 0.00000 -0.00331 -0.00349 2.35265 A36 1.71345 0.00137 0.00000 0.04311 0.04274 1.75619 A37 1.63058 -0.00160 0.00000 -0.05753 -0.05724 1.57334 A38 1.88635 -0.00118 0.00000 -0.02294 -0.02303 1.86332 A39 1.57908 0.00048 0.00000 0.02100 0.02124 1.60031 A40 1.33082 -0.00123 0.00000 -0.03650 -0.03628 1.29454 A41 2.32696 -0.00096 0.00000 -0.02458 -0.02498 2.30198 A42 2.08507 -0.00047 0.00000 0.00748 0.00753 2.09260 A43 1.86241 0.00013 0.00000 0.00576 0.00642 1.86883 A44 2.18687 0.00124 0.00000 0.01337 0.01139 2.19825 A45 1.61916 0.00107 0.00000 0.06466 0.06445 1.68361 A46 1.86406 -0.00017 0.00000 0.01925 0.01889 1.88294 A47 1.67530 -0.00210 0.00000 -0.10026 -0.09995 1.57535 A48 1.43392 0.00048 0.00000 0.05820 0.05716 1.49108 A49 2.28220 0.00005 0.00000 0.03496 0.03473 2.31693 A50 1.44441 -0.00190 0.00000 -0.10331 -0.10304 1.34138 A51 1.87441 0.00015 0.00000 -0.00468 -0.00554 1.86887 A52 2.10089 -0.00038 0.00000 0.00807 0.00911 2.11000 A53 2.19117 0.00095 0.00000 0.01346 0.01260 2.20377 D1 -3.00853 0.00022 0.00000 0.02545 0.02544 -2.98309 D2 0.56329 -0.00135 0.00000 -0.02272 -0.02275 0.54053 D3 -1.22724 -0.00033 0.00000 0.01370 0.01351 -1.21373 D4 -0.83752 0.00030 0.00000 0.01811 0.01813 -0.81938 D5 2.73430 -0.00127 0.00000 -0.03005 -0.03006 2.70424 D6 0.94378 -0.00024 0.00000 0.00636 0.00620 0.94998 D7 1.18108 0.00035 0.00000 0.01759 0.01767 1.19875 D8 -1.53029 -0.00122 0.00000 -0.03057 -0.03052 -1.56081 D9 2.96237 -0.00019 0.00000 0.00584 0.00574 2.96811 D10 -0.00347 -0.00001 0.00000 0.00995 0.00992 0.00644 D11 2.17519 0.00003 0.00000 0.00253 0.00265 2.17784 D12 -2.07414 -0.00017 0.00000 -0.00109 -0.00103 -2.07517 D13 -2.17518 0.00010 0.00000 0.01415 0.01408 -2.16111 D14 0.00348 0.00014 0.00000 0.00673 0.00680 0.01029 D15 2.03734 -0.00006 0.00000 0.00311 0.00313 2.04046 D16 2.07055 0.00009 0.00000 0.01794 0.01783 2.08837 D17 -2.03398 0.00013 0.00000 0.01052 0.01056 -2.02342 D18 -0.00012 -0.00007 0.00000 0.00690 0.00688 0.00676 D19 -0.59656 0.00023 0.00000 0.01533 0.01551 -0.58105 D20 2.50920 0.00406 0.00000 0.14461 0.14461 2.65381 D21 2.98835 -0.00130 0.00000 -0.03377 -0.03384 2.95451 D22 -0.18907 0.00253 0.00000 0.09551 0.09526 -0.09382 D23 1.15956 0.00087 0.00000 0.00004 -0.00005 1.15951 D24 -2.01786 0.00470 0.00000 0.12932 0.12905 -1.88881 D25 2.94709 0.00142 0.00000 0.04254 0.04259 2.98968 D26 -1.23426 0.00082 0.00000 0.04521 0.04396 -1.19030 D27 1.01613 0.00104 0.00000 0.02525 0.02536 1.04149 D28 0.83944 0.00169 0.00000 0.04355 0.04314 0.88257 D29 2.94128 0.00109 0.00000 0.04621 0.04450 2.98578 D30 -1.09152 0.00132 0.00000 0.02626 0.02591 -1.06561 D31 2.93897 -0.00008 0.00000 0.00381 0.00396 2.94293 D32 0.75804 0.00023 0.00000 0.01535 0.01534 0.77337 D33 -1.25744 0.00025 0.00000 0.01509 0.01508 -1.24236 D34 -0.54405 -0.00009 0.00000 -0.01171 -0.01184 -0.55589 D35 -2.72498 0.00022 0.00000 -0.00017 -0.00047 -2.72545 D36 1.54273 0.00023 0.00000 -0.00043 -0.00073 1.54200 D37 1.19242 0.00046 0.00000 0.00620 0.00684 1.19925 D38 -0.98852 0.00077 0.00000 0.01774 0.01821 -0.97031 D39 -3.00399 0.00079 0.00000 0.01748 0.01795 -2.98604 D40 -2.53735 -0.00355 0.00000 -0.11552 -0.11471 -2.65206 D41 0.55915 0.00021 0.00000 0.01086 0.01086 0.57002 D42 0.25405 -0.00346 0.00000 -0.13486 -0.13416 0.11989 D43 -2.93263 0.00030 0.00000 -0.00847 -0.00859 -2.94122 D44 2.08558 -0.00490 0.00000 -0.15831 -0.15766 1.92792 D45 -1.10110 -0.00114 0.00000 -0.03192 -0.03209 -1.13319 D46 -3.11272 -0.00132 0.00000 -0.00511 -0.00634 -3.11906 D47 -1.20849 -0.00083 0.00000 0.01469 0.01473 -1.19376 D48 1.05976 -0.00084 0.00000 -0.01110 -0.01007 1.04969 D49 -1.01762 0.00000 0.00000 0.01916 0.01836 -0.99926 D50 0.88661 0.00049 0.00000 0.03897 0.03943 0.92603 D51 -3.12833 0.00047 0.00000 0.01317 0.01462 -3.11370 D52 0.02397 -0.00012 0.00000 -0.00996 -0.00993 0.01403 D53 -3.08214 -0.00394 0.00000 -0.13772 -0.13851 3.06254 D54 3.12092 0.00362 0.00000 0.11439 0.11576 -3.04650 D55 0.01482 -0.00020 0.00000 -0.01337 -0.01282 0.00200 D56 -3.11798 0.00026 0.00000 -0.01392 -0.01426 -3.13224 D57 0.02459 0.00028 0.00000 -0.00994 -0.01016 0.01443 D58 3.12614 -0.00024 0.00000 0.01910 0.01943 -3.13762 D59 -0.02519 -0.00010 0.00000 0.01821 0.01848 -0.00671 D60 -1.96483 0.00036 0.00000 0.00426 0.00387 -1.96096 D61 -2.38753 0.00045 0.00000 0.01323 0.01316 -2.37437 D62 2.59651 0.00153 0.00000 0.04435 0.04388 2.64039 D63 -0.01453 -0.00035 0.00000 -0.00253 -0.00250 -0.01703 D64 1.17799 0.00038 0.00000 0.00926 0.00903 1.18702 D65 0.75530 0.00046 0.00000 0.01823 0.01832 0.77361 D66 -0.54386 0.00154 0.00000 0.04935 0.04904 -0.49482 D67 3.12830 -0.00034 0.00000 0.00247 0.00266 3.13095 D68 1.91102 0.00010 0.00000 0.02214 0.02203 1.93304 D69 2.29122 0.00009 0.00000 0.03352 0.03406 2.32528 D70 0.01612 -0.00011 0.00000 -0.01995 -0.02014 -0.00402 D71 -2.65139 -0.00176 0.00000 -0.05497 -0.05476 -2.70615 D72 -1.24294 0.00029 0.00000 0.02105 0.02090 -1.22205 D73 -0.86274 0.00027 0.00000 0.03244 0.03293 -0.82981 D74 -3.13784 0.00007 0.00000 -0.02103 -0.02127 3.12408 D75 0.47783 -0.00158 0.00000 -0.05605 -0.05589 0.42195 D76 0.10791 0.00023 0.00000 -0.02172 -0.02195 0.08597 D77 0.17461 0.00060 0.00000 -0.03423 -0.03526 0.13935 D78 1.82678 0.00141 0.00000 0.05508 0.05476 1.88154 D79 -1.82011 0.00269 0.00000 0.09014 0.09013 -1.72997 D80 0.15041 -0.00062 0.00000 -0.04061 -0.04015 0.11027 D81 0.21711 -0.00025 0.00000 -0.05313 -0.05346 0.16365 D82 1.86928 0.00055 0.00000 0.03619 0.03656 1.90583 D83 -1.77761 0.00183 0.00000 0.07124 0.07193 -1.70568 D84 -1.71984 -0.00090 0.00000 -0.06349 -0.06329 -1.78313 D85 -1.65315 -0.00053 0.00000 -0.07600 -0.07660 -1.72975 D86 -0.00098 0.00027 0.00000 0.01331 0.01341 0.01244 D87 2.63532 0.00156 0.00000 0.04837 0.04879 2.68411 D88 1.99195 -0.00222 0.00000 -0.11136 -0.11164 1.88031 D89 2.05865 -0.00185 0.00000 -0.12387 -0.12495 1.93370 D90 -2.57237 -0.00105 0.00000 -0.03456 -0.03494 -2.60730 D91 0.06393 0.00024 0.00000 0.00049 0.00044 0.06437 Item Value Threshold Converged? Maximum Force 0.012374 0.000450 NO RMS Force 0.001605 0.000300 NO Maximum Displacement 0.259156 0.001800 NO RMS Displacement 0.042550 0.001200 NO Predicted change in Energy=-7.201878D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.335598 -0.737137 0.092120 2 6 0 0.070052 -0.872163 0.569905 3 6 0 -0.858599 1.671142 0.656700 4 6 0 -1.861908 0.692715 0.144751 5 1 0 -1.434813 -1.143626 -0.948905 6 1 0 -1.973746 -1.388040 0.753615 7 1 0 -2.236930 1.006691 -0.864623 8 1 0 -2.749379 0.729827 0.837821 9 1 0 -1.111546 2.738228 0.535445 10 1 0 0.554349 -1.846911 0.412063 11 6 0 0.081582 1.291819 1.593570 12 1 0 0.497186 2.029926 2.295879 13 6 0 0.553233 -0.005783 1.560950 14 1 0 1.355181 -0.324628 2.241633 15 8 0 2.642832 1.658913 -0.419390 16 6 0 2.363035 0.300021 -0.655875 17 8 0 3.275947 -0.485138 -0.456845 18 6 0 1.472221 2.396729 -0.690888 19 8 0 1.548625 3.605257 -0.537277 20 6 0 0.950518 0.170027 -1.118919 21 1 0 0.667082 -0.654137 -1.778862 22 6 0 0.400190 1.460202 -1.129642 23 1 0 -0.423362 1.805546 -1.756872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490759 0.000000 3 C 2.519143 2.708935 0.000000 4 C 1.524548 2.522314 1.491992 0.000000 5 H 1.121967 2.155248 3.291339 2.179597 0.000000 6 H 1.126270 2.115890 3.257536 2.170890 1.802433 7 H 2.183733 3.303049 2.157710 1.121632 2.296597 8 H 2.169522 3.253820 2.119888 1.126645 2.903498 9 H 3.510683 3.798985 1.103339 2.213551 4.168523 10 H 2.214918 1.099814 3.799074 3.515602 2.510699 11 C 2.894722 2.393918 1.380417 2.497029 3.833410 12 H 3.984004 3.403462 2.157264 3.461331 4.932817 13 C 2.502004 1.402230 2.371290 2.885555 3.397998 14 H 3.468553 2.178538 3.375787 3.972602 4.316753 15 O 4.672322 3.742225 3.663078 4.641602 4.976122 16 C 3.913448 2.852073 3.739218 4.318026 4.073528 17 O 4.650937 3.388475 4.794163 5.305356 4.781944 18 C 4.279961 3.773769 2.788403 3.836453 4.588195 19 O 5.250834 4.843482 3.310757 4.536496 5.623364 20 C 2.741512 2.171061 2.946027 3.127268 2.728441 21 H 2.741931 2.433246 3.696835 3.451099 2.312226 22 C 3.055153 2.904717 2.195465 2.707435 3.190584 23 H 3.273558 3.581547 2.456181 2.631345 3.220786 6 7 8 9 10 6 H 0.000000 7 H 2.902188 0.000000 8 H 2.257001 1.799326 0.000000 9 H 4.221027 2.494975 2.609138 0.000000 10 H 2.592005 4.190968 4.211350 4.879951 0.000000 11 C 3.480164 3.391093 2.983510 2.152970 3.386900 12 H 4.490721 4.302461 3.788981 2.487737 4.310672 13 C 2.991329 3.833213 3.459954 3.369384 2.170183 14 H 3.798263 4.931987 4.464300 4.286829 2.511176 15 O 5.654437 4.943248 5.614242 4.021440 4.164597 16 C 4.862498 4.658608 5.343466 4.408719 3.003523 17 O 5.462575 5.725701 6.281469 5.533970 3.164888 18 C 5.318436 3.964870 4.789303 2.880341 4.479673 19 O 6.245519 4.603273 5.350872 2.996495 5.622807 20 C 3.805953 3.305223 4.222730 3.685741 2.562985 21 H 3.731759 3.468064 4.520463 4.475229 2.497112 22 C 4.158692 2.688924 3.784725 2.586738 3.652070 23 H 4.348014 2.173317 3.646911 2.568698 4.358972 11 12 13 14 15 11 C 0.000000 12 H 1.100348 0.000000 13 C 1.381047 2.165035 0.000000 14 H 2.157532 2.506597 1.099141 0.000000 15 O 3.278226 3.480536 3.325565 3.559990 0.000000 16 C 3.353908 3.897027 2.878057 3.130737 1.407409 17 O 4.191151 4.650221 3.422638 3.316156 2.235887 18 C 2.893692 3.163228 3.418681 4.002395 1.410111 19 O 3.470550 3.407926 4.293364 4.817028 2.235943 20 C 3.061220 3.914790 2.714856 3.420782 2.360095 21 H 3.937366 4.882271 3.404066 4.092241 3.331959 22 C 2.746953 3.473930 3.067870 3.932318 2.360802 23 H 3.427003 4.162036 3.904177 4.867125 3.348418 16 17 18 19 20 16 C 0.000000 17 O 1.220449 0.000000 18 C 2.278368 3.407838 0.000000 19 O 3.406158 4.440883 1.220644 0.000000 20 C 1.492150 2.505035 2.326712 3.535088 0.000000 21 H 2.246725 2.929585 3.337622 4.523393 1.093209 22 C 2.328784 3.536521 1.489577 2.504208 1.402686 23 H 3.353030 4.541167 2.253676 2.935149 2.229228 21 22 23 21 H 0.000000 22 C 2.227812 0.000000 23 H 2.690650 1.091292 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 -2.397194 -0.716953 -0.565037 2 6 0 -1.320696 -1.374780 0.229178 3 6 0 -1.272208 1.329540 0.379611 4 6 0 -2.374760 0.804934 -0.477831 5 1 0 -2.343371 -1.039851 -1.638187 6 1 0 -3.380419 -1.093360 -0.164948 7 1 0 -2.320530 1.252753 -1.504756 8 1 0 -3.345403 1.159259 -0.028793 9 1 0 -1.086319 2.415749 0.325288 10 1 0 -1.190266 -2.457116 0.083823 11 6 0 -0.824679 0.611325 1.470225 12 1 0 -0.384907 1.129280 2.335725 13 6 0 -0.854551 -0.767817 1.404148 14 1 0 -0.438538 -1.374121 2.221118 15 8 0 2.148320 0.028800 0.217746 16 6 0 1.481422 -1.123326 -0.239038 17 8 0 1.963803 -2.195673 0.087881 18 6 0 1.438846 1.154624 -0.248708 19 8 0 1.893495 2.244565 0.059987 20 6 0 0.300723 -0.709001 -1.051932 21 1 0 -0.063148 -1.356813 -1.853832 22 6 0 0.269597 0.693334 -1.048026 23 1 0 -0.171039 1.331405 -1.815896 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2519211 0.8636384 0.6566501 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8716303942 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.499661981568E-01 A.U. after 15 cycles Convg = 0.3412D-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 0.000879392 0.001009181 -0.000005617 2 6 0.003741099 0.007405793 0.005206105 3 6 -0.011138241 0.006373022 -0.012786669 4 6 0.001150197 -0.000935933 0.002350252 5 1 0.000486447 0.000016164 -0.000042248 6 1 -0.000278323 -0.000025148 -0.000283947 7 1 0.000200093 -0.000109417 -0.000072371 8 1 0.000060154 0.000100291 -0.000121281 9 1 -0.000664846 -0.000327027 -0.000365857 10 1 0.000092573 -0.001091405 -0.000057976 11 6 -0.003765344 0.011812469 0.010259263 12 1 0.003313117 0.000975707 -0.001192798 13 6 0.001411209 -0.026121043 -0.003435472 14 1 0.003118384 -0.000326356 -0.001656007 15 8 -0.000233308 0.000442244 0.000764893 16 6 -0.000773111 -0.000537220 0.000049862 17 8 0.000165131 0.000253114 -0.000430897 18 6 -0.000297801 0.000135346 -0.001048275 19 8 0.000093221 -0.000155184 0.000007874 20 6 0.001416452 -0.002335726 -0.000860210 21 1 -0.001515059 -0.001221181 0.002132424 22 6 0.003447992 0.004024849 0.000676290 23 1 -0.000909426 0.000637459 0.000912664 ------------------------------------------------------------------- Cartesian Forces: Max 0.026121043 RMS 0.004611552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017725955 RMS 0.002015027 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04521 -0.00046 0.00202 0.00553 0.00699 Eigenvalues --- 0.00833 0.00901 0.01011 0.01488 0.01620 Eigenvalues --- 0.01835 0.01974 0.02214 0.02371 0.02463 Eigenvalues --- 0.02632 0.02813 0.03063 0.03187 0.03247 Eigenvalues --- 0.03565 0.03722 0.03790 0.04111 0.04329 Eigenvalues --- 0.04695 0.05157 0.05660 0.06690 0.06863 Eigenvalues --- 0.07169 0.07229 0.08112 0.09601 0.09691 Eigenvalues --- 0.10664 0.11752 0.15109 0.15903 0.19842 Eigenvalues --- 0.24675 0.25734 0.25922 0.26412 0.27303 Eigenvalues --- 0.28850 0.30544 0.31061 0.31917 0.32249 Eigenvalues --- 0.32256 0.32337 0.33425 0.33687 0.36384 Eigenvalues --- 0.37039 0.38498 0.40305 0.40446 0.45294 Eigenvalues --- 0.49305 1.10522 1.11304 Eigenvectors required to have negative eigenvalues: R11 R7 R14 R15 D40 1 0.54007 0.42092 0.30147 0.21344 -0.17819 D20 D24 R17 D44 D32 1 0.16780 0.14180 0.13118 -0.12390 -0.12029 RFO step: Lambda0=2.577680411D-04 Lambda=-6.07430446D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.752 Iteration 1 RMS(Cart)= 0.06782448 RMS(Int)= 0.00333652 Iteration 2 RMS(Cart)= 0.00325402 RMS(Int)= 0.00127072 Iteration 3 RMS(Cart)= 0.00000927 RMS(Int)= 0.00127068 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00127068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81713 0.00095 0.00000 0.00212 0.00221 2.81934 R2 2.88098 0.00191 0.00000 -0.00480 -0.00438 2.87660 R3 2.12021 -0.00001 0.00000 0.00102 0.00102 2.12123 R4 2.12834 0.00001 0.00000 -0.00081 -0.00081 2.12753 R5 2.07835 0.00004 0.00000 0.01318 0.01421 2.09256 R6 2.64983 -0.00973 0.00000 -0.04190 -0.04093 2.60891 R7 4.10271 -0.00025 0.00000 -0.06384 -0.06603 4.03669 R8 2.81946 -0.00133 0.00000 -0.00616 -0.00597 2.81349 R9 2.08501 -0.00023 0.00000 -0.01244 -0.01131 2.07370 R10 2.60861 0.01061 0.00000 0.06885 0.06846 2.67707 R11 4.14883 -0.00034 0.00000 -0.07654 -0.07735 4.07148 R12 2.11958 -0.00003 0.00000 0.00203 0.00203 2.12160 R13 2.12905 -0.00012 0.00000 -0.00047 -0.00047 2.12858 R14 4.88823 0.00018 0.00000 -0.06710 -0.06677 4.82146 R15 4.84334 0.00060 0.00000 -0.03932 -0.03854 4.80479 R16 2.07936 0.00114 0.00000 -0.00539 -0.00539 2.07397 R17 2.60980 0.01773 0.00000 0.04356 0.04414 2.65394 R18 2.07708 0.00134 0.00000 0.00130 0.00130 2.07838 R19 2.65962 0.00116 0.00000 0.00034 0.00012 2.65974 R20 2.66472 0.00058 0.00000 -0.00192 -0.00158 2.66315 R21 2.30631 -0.00011 0.00000 0.00038 0.00038 2.30669 R22 2.81975 -0.00084 0.00000 -0.00995 -0.01044 2.80932 R23 2.30668 -0.00015 0.00000 -0.00048 -0.00048 2.30621 R24 2.81489 -0.00074 0.00000 -0.00238 -0.00194 2.81295 R25 2.06587 0.00003 0.00000 -0.00149 -0.00149 2.06437 R26 2.65069 0.00363 0.00000 0.02799 0.02688 2.67757 R27 2.06224 0.00036 0.00000 0.00298 0.00298 2.06523 A1 1.98166 0.00282 0.00000 0.00409 0.00368 1.98534 A2 1.92617 -0.00071 0.00000 -0.01137 -0.01136 1.91481 A3 1.86886 -0.00107 0.00000 0.00843 0.00869 1.87755 A4 1.91910 -0.00152 0.00000 0.00269 0.00246 1.92156 A5 1.90302 -0.00005 0.00000 -0.00352 -0.00306 1.89996 A6 1.86030 0.00043 0.00000 -0.00039 -0.00043 1.85987 A7 2.03698 -0.00013 0.00000 -0.03518 -0.03606 2.00092 A8 2.08916 0.00162 0.00000 0.02076 0.02092 2.11008 A9 1.66052 -0.00210 0.00000 -0.00508 -0.00641 1.65411 A10 2.09128 -0.00152 0.00000 0.01260 0.01343 2.10470 A11 1.68448 0.00169 0.00000 0.00316 0.00287 1.68735 A12 2.02903 0.00186 0.00000 0.01572 0.01603 2.04506 A13 2.10677 -0.00212 0.00000 -0.03365 -0.03225 2.07452 A14 1.61418 0.00007 0.00000 0.06849 0.06674 1.68092 A15 2.09035 0.00043 0.00000 0.01120 0.00972 2.10007 A16 1.70652 -0.00085 0.00000 -0.05269 -0.05291 1.65361 A17 1.97659 0.00057 0.00000 0.00984 0.00936 1.98595 A18 1.92506 -0.00041 0.00000 -0.01106 -0.01192 1.91314 A19 1.90082 0.00009 0.00000 0.00515 0.00630 1.90712 A20 1.92843 -0.00079 0.00000 -0.00050 -0.00013 1.92830 A21 1.87237 0.00045 0.00000 -0.00116 -0.00126 1.87111 A22 1.85563 0.00011 0.00000 -0.00260 -0.00266 1.85297 A23 2.10145 0.00193 0.00000 0.03121 0.02888 2.13034 A24 2.06548 -0.00238 0.00000 0.00239 0.00063 2.06611 A25 2.11338 0.00031 0.00000 -0.04121 -0.04227 2.07111 A26 2.07093 -0.00085 0.00000 -0.01326 -0.01306 2.05786 A27 2.10583 -0.00074 0.00000 -0.04344 -0.04450 2.06132 A28 2.10262 0.00147 0.00000 0.04948 0.04675 2.14937 A29 1.88368 0.00093 0.00000 0.00300 0.00257 1.88625 A30 2.03203 0.00003 0.00000 -0.00464 -0.00407 2.02795 A31 1.90123 -0.00047 0.00000 0.00172 0.00058 1.90180 A32 2.34992 0.00043 0.00000 0.00295 0.00351 2.35343 A33 2.02845 0.00004 0.00000 -0.00450 -0.00464 2.02381 A34 1.90202 -0.00034 0.00000 0.00374 0.00402 1.90604 A35 2.35265 0.00030 0.00000 0.00065 0.00047 2.35311 A36 1.75619 -0.00079 0.00000 0.00755 0.00780 1.76399 A37 1.57334 -0.00066 0.00000 -0.04415 -0.04285 1.53049 A38 1.86332 0.00163 0.00000 0.01082 0.00815 1.87147 A39 1.60031 -0.00006 0.00000 -0.02219 -0.02125 1.57907 A40 1.29454 -0.00084 0.00000 -0.01755 -0.01546 1.27909 A41 2.30198 0.00151 0.00000 0.01860 0.01508 2.31706 A42 2.09260 0.00101 0.00000 0.02335 0.02287 2.11547 A43 1.86883 -0.00004 0.00000 0.00039 0.00139 1.87022 A44 2.19825 -0.00103 0.00000 -0.00712 -0.00774 2.19051 A45 1.68361 0.00068 0.00000 0.08802 0.08969 1.77330 A46 1.88294 0.00026 0.00000 0.00886 0.00563 1.88858 A47 1.57535 -0.00094 0.00000 -0.07475 -0.07447 1.50088 A48 1.49108 0.00061 0.00000 0.11110 0.11141 1.60248 A49 2.31693 0.00018 0.00000 0.01770 0.01148 2.32841 A50 1.34138 -0.00072 0.00000 -0.09890 -0.09836 1.24302 A51 1.86887 -0.00007 0.00000 -0.00785 -0.00917 1.85969 A52 2.11000 0.00023 0.00000 0.00978 0.01067 2.12067 A53 2.20377 -0.00008 0.00000 -0.00473 -0.00428 2.19949 D1 -2.98309 0.00117 0.00000 -0.00859 -0.00805 -2.99114 D2 0.54053 0.00160 0.00000 -0.00598 -0.00578 0.53475 D3 -1.21373 0.00055 0.00000 -0.01073 -0.00937 -1.22310 D4 -0.81938 0.00071 0.00000 -0.01082 -0.01089 -0.83028 D5 2.70424 0.00113 0.00000 -0.00821 -0.00863 2.69562 D6 0.94998 0.00009 0.00000 -0.01296 -0.01222 0.93776 D7 1.19875 0.00024 0.00000 -0.01247 -0.01250 1.18624 D8 -1.56081 0.00067 0.00000 -0.00986 -0.01024 -1.57105 D9 2.96811 -0.00037 0.00000 -0.01461 -0.01383 2.95428 D10 0.00644 0.00099 0.00000 0.03099 0.03094 0.03739 D11 2.17784 0.00006 0.00000 0.02908 0.02843 2.20627 D12 -2.07517 0.00001 0.00000 0.02269 0.02213 -2.05305 D13 -2.16111 0.00103 0.00000 0.04086 0.04129 -2.11981 D14 0.01029 0.00009 0.00000 0.03894 0.03878 0.04906 D15 2.04046 0.00004 0.00000 0.03255 0.03247 2.07294 D16 2.08837 0.00140 0.00000 0.04183 0.04219 2.13056 D17 -2.02342 0.00047 0.00000 0.03992 0.03968 -1.98374 D18 0.00676 0.00042 0.00000 0.03353 0.03337 0.04013 D19 -0.58105 0.00031 0.00000 0.01550 0.01513 -0.56592 D20 2.65381 0.00167 0.00000 0.10106 0.09894 2.75275 D21 2.95451 0.00041 0.00000 0.02856 0.02816 2.98267 D22 -0.09382 0.00177 0.00000 0.11412 0.11197 0.01816 D23 1.15951 -0.00079 0.00000 0.01587 0.01387 1.17339 D24 -1.88881 0.00057 0.00000 0.10143 0.09769 -1.79113 D25 2.98968 -0.00114 0.00000 0.10366 0.10266 3.09234 D26 -1.19030 -0.00033 0.00000 0.11875 0.11768 -1.07262 D27 1.04149 -0.00130 0.00000 0.09676 0.09529 1.13678 D28 0.88257 -0.00269 0.00000 0.08286 0.08201 0.96459 D29 2.98578 -0.00189 0.00000 0.09795 0.09704 3.08282 D30 -1.06561 -0.00285 0.00000 0.07596 0.07464 -0.99097 D31 2.94293 -0.00057 0.00000 -0.00930 -0.01072 2.93222 D32 0.77337 0.00016 0.00000 -0.00166 -0.00185 0.77153 D33 -1.24236 0.00019 0.00000 0.00235 0.00209 -1.24027 D34 -0.55589 0.00005 0.00000 -0.02681 -0.02724 -0.58313 D35 -2.72545 0.00078 0.00000 -0.01917 -0.01837 -2.74382 D36 1.54200 0.00081 0.00000 -0.01517 -0.01443 1.52757 D37 1.19925 -0.00124 0.00000 -0.05191 -0.05497 1.14428 D38 -0.97031 -0.00051 0.00000 -0.04427 -0.04610 -1.01641 D39 -2.98604 -0.00048 0.00000 -0.04027 -0.04217 -3.02821 D40 -2.65206 -0.00206 0.00000 -0.07874 -0.08141 -2.73347 D41 0.57002 -0.00011 0.00000 0.02966 0.02978 0.59980 D42 0.11989 -0.00115 0.00000 -0.09640 -0.09757 0.02232 D43 -2.94122 0.00079 0.00000 0.01200 0.01362 -2.92760 D44 1.92792 -0.00115 0.00000 -0.11994 -0.12152 1.80640 D45 -1.13319 0.00080 0.00000 -0.01154 -0.01033 -1.14352 D46 -3.11906 0.00180 0.00000 0.11073 0.10922 -3.00983 D47 -1.19376 0.00204 0.00000 0.13837 0.13772 -1.05604 D48 1.04969 0.00164 0.00000 0.10447 0.10554 1.15522 D49 -0.99926 -0.00047 0.00000 0.08216 0.07977 -0.91949 D50 0.92603 -0.00022 0.00000 0.10980 0.10827 1.03430 D51 -3.11370 -0.00063 0.00000 0.07590 0.07608 -3.03762 D52 0.01403 -0.00027 0.00000 -0.02964 -0.02938 -0.01535 D53 3.06254 -0.00175 0.00000 -0.12016 -0.12297 2.93957 D54 -3.04650 0.00161 0.00000 0.07603 0.07462 -2.97188 D55 0.00200 0.00013 0.00000 -0.01448 -0.01897 -0.01697 D56 -3.13224 -0.00093 0.00000 -0.04291 -0.04154 3.10941 D57 0.01443 -0.00068 0.00000 -0.04719 -0.04629 -0.03186 D58 -3.13762 0.00048 0.00000 0.03040 0.02923 -3.10839 D59 -0.00671 0.00054 0.00000 0.02170 0.02069 0.01399 D60 -1.96096 -0.00087 0.00000 0.04100 0.04267 -1.91829 D61 -2.37437 -0.00104 0.00000 0.04567 0.04790 -2.32647 D62 2.64039 0.00013 0.00000 0.08271 0.08315 2.72354 D63 -0.01703 0.00058 0.00000 0.05601 0.05525 0.03822 D64 1.18702 -0.00055 0.00000 0.03565 0.03670 1.22372 D65 0.77361 -0.00073 0.00000 0.04032 0.04192 0.81554 D66 -0.49482 0.00044 0.00000 0.07736 0.07718 -0.41764 D67 3.13095 0.00090 0.00000 0.05066 0.04928 -3.10296 D68 1.93304 0.00034 0.00000 0.05405 0.05247 1.98552 D69 2.32528 0.00021 0.00000 0.06961 0.06896 2.39425 D70 -0.00402 -0.00018 0.00000 0.01363 0.01399 0.00997 D71 -2.70615 -0.00032 0.00000 0.02123 0.02149 -2.68466 D72 -1.22205 0.00042 0.00000 0.04302 0.04161 -1.18044 D73 -0.82981 0.00029 0.00000 0.05858 0.05810 -0.77171 D74 3.12408 -0.00010 0.00000 0.00260 0.00312 3.12720 D75 0.42195 -0.00024 0.00000 0.01019 0.01063 0.43258 D76 0.08597 -0.00129 0.00000 -0.12693 -0.12768 -0.04171 D77 0.13935 -0.00135 0.00000 -0.18871 -0.18951 -0.05016 D78 1.88154 -0.00046 0.00000 -0.02802 -0.02815 1.85338 D79 -1.72997 -0.00021 0.00000 -0.03149 -0.03133 -1.76130 D80 0.11027 -0.00025 0.00000 -0.16092 -0.16126 -0.05100 D81 0.16365 -0.00031 0.00000 -0.22269 -0.22310 -0.05945 D82 1.90583 0.00058 0.00000 -0.06200 -0.06174 1.84409 D83 -1.70568 0.00083 0.00000 -0.06548 -0.06491 -1.77059 D84 -1.78313 -0.00106 0.00000 -0.14005 -0.14045 -1.92359 D85 -1.72975 -0.00112 0.00000 -0.20183 -0.20229 -1.93204 D86 0.01244 -0.00023 0.00000 -0.04114 -0.04093 -0.02850 D87 2.68411 0.00002 0.00000 -0.04461 -0.04410 2.64001 D88 1.88031 -0.00132 0.00000 -0.17994 -0.18100 1.69931 D89 1.93370 -0.00138 0.00000 -0.24171 -0.24284 1.69086 D90 -2.60730 -0.00049 0.00000 -0.08102 -0.08148 -2.68879 D91 0.06437 -0.00024 0.00000 -0.08449 -0.08465 -0.02028 Item Value Threshold Converged? Maximum Force 0.017726 0.000450 NO RMS Force 0.002015 0.000300 NO Maximum Displacement 0.269542 0.001800 NO RMS Displacement 0.068397 0.001200 NO Predicted change in Energy=-4.652042D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.315716 -0.754637 0.100048 2 6 0 0.089957 -0.833455 0.593737 3 6 0 -0.938411 1.689079 0.597908 4 6 0 -1.898007 0.651508 0.129674 5 1 0 -1.376241 -1.175360 -0.938869 6 1 0 -1.943593 -1.422391 0.753799 7 1 0 -2.297479 0.915484 -0.885807 8 1 0 -2.780461 0.673759 0.829354 9 1 0 -1.224471 2.738441 0.452318 10 1 0 0.578861 -1.815107 0.440363 11 6 0 0.022713 1.339086 1.578024 12 1 0 0.491018 2.088788 2.228512 13 6 0 0.552236 0.038469 1.559153 14 1 0 1.426134 -0.263791 2.154613 15 8 0 2.692367 1.586951 -0.395340 16 6 0 2.359002 0.252998 -0.696033 17 8 0 3.258998 -0.564601 -0.588694 18 6 0 1.550518 2.383167 -0.615070 19 8 0 1.691260 3.581306 -0.430640 20 6 0 0.925644 0.189158 -1.085224 21 1 0 0.544813 -0.620526 -1.711926 22 6 0 0.426313 1.514933 -1.060167 23 1 0 -0.389304 1.906220 -1.673377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491931 0.000000 3 C 2.522295 2.724103 0.000000 4 C 1.522229 2.524375 1.488833 0.000000 5 H 1.122506 2.148375 3.279998 2.179786 0.000000 6 H 1.125840 2.123157 3.273521 2.166256 1.802232 7 H 2.173723 3.308729 2.155674 1.122704 2.285415 8 H 2.172022 3.250617 2.116032 1.126398 2.918507 9 H 3.511981 3.808695 1.097355 2.216538 4.156473 10 H 2.197688 1.107335 3.821813 3.509358 2.476687 11 C 2.891277 2.386059 1.416645 2.501929 3.822860 12 H 3.984935 3.372365 2.204972 3.489747 4.916667 13 C 2.499450 1.380573 2.422918 2.902227 3.381201 14 H 3.461200 2.132186 3.439201 3.998507 4.272457 15 O 4.668315 3.689061 3.765570 4.714046 4.947661 16 C 3.892637 2.827092 3.822243 4.354621 4.006396 17 O 4.630172 3.393118 4.909720 5.346932 4.688399 18 C 4.309583 3.733779 2.854443 3.930091 4.618861 19 O 5.303200 4.806623 3.399059 4.666959 5.682757 20 C 2.705423 2.136122 2.925303 3.108496 2.679926 21 H 2.600539 2.359727 3.587418 3.313145 2.143806 22 C 3.087346 2.891964 2.154533 2.750216 3.240615 23 H 3.329179 3.588219 2.346786 2.664860 3.318083 6 7 8 9 10 6 H 0.000000 7 H 2.877360 0.000000 8 H 2.258296 1.798188 0.000000 9 H 4.233267 2.503017 2.612694 0.000000 10 H 2.572012 4.181888 4.198906 4.897647 0.000000 11 C 3.488763 3.410748 2.976736 2.186522 3.398898 12 H 4.520010 4.341813 3.829168 2.553393 4.294833 13 C 3.001979 3.855887 3.470313 3.416375 2.165213 14 H 3.828798 4.949761 4.508963 4.351656 2.462337 15 O 5.645245 5.058655 5.682045 4.169661 4.091370 16 C 4.839552 4.707199 5.377539 4.509703 2.955902 17 O 5.441053 5.757897 6.326094 5.665271 3.131431 18 C 5.344613 4.127284 4.875020 2.994345 4.436616 19 O 6.296986 4.819110 5.480666 3.160938 5.578293 20 C 3.769830 3.309961 4.199483 3.672312 2.542588 21 H 3.593738 3.334730 4.380722 4.370009 2.461815 22 C 4.187457 2.794421 3.815922 2.551406 3.655684 23 H 4.403027 2.289750 3.674269 2.430776 4.387883 11 12 13 14 15 11 C 0.000000 12 H 1.097495 0.000000 13 C 1.404405 2.157683 0.000000 14 H 2.207093 2.532693 1.099832 0.000000 15 O 3.329062 3.461557 3.286031 3.395710 0.000000 16 C 3.436447 3.925870 2.897635 3.043599 1.407473 17 O 4.335001 4.758029 3.507635 3.312946 2.233301 18 C 2.869487 3.048797 3.349839 3.833146 1.409277 19 O 3.441850 3.277084 4.219993 4.640969 2.231796 20 C 3.038175 3.844260 2.674859 3.309409 2.356072 21 H 3.864769 4.782294 3.336809 3.981722 3.349380 22 C 2.674671 3.338997 3.009425 3.807664 2.362664 23 H 3.326110 4.004127 3.850226 4.760070 3.351419 16 17 18 19 20 16 C 0.000000 17 O 1.220649 0.000000 18 C 2.279874 3.407190 0.000000 19 O 3.404989 4.435237 1.220393 0.000000 20 C 1.486627 2.501846 2.329203 3.538547 0.000000 21 H 2.255297 2.937955 3.352120 4.539981 1.092418 22 C 2.336741 3.545540 1.488549 2.503256 1.416911 23 H 3.352840 4.537798 2.260620 2.946024 2.241276 21 22 23 21 H 0.000000 22 C 2.235848 0.000000 23 H 2.694162 1.092870 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 -2.373236 -0.837370 -0.488266 2 6 0 -1.253011 -1.360847 0.346555 3 6 0 -1.367745 1.358694 0.238551 4 6 0 -2.452621 0.682357 -0.524493 5 1 0 -2.290384 -1.244243 -1.531151 6 1 0 -3.333229 -1.241866 -0.061285 7 1 0 -2.461116 1.034008 -1.590670 8 1 0 -3.431574 1.014233 -0.076966 9 1 0 -1.247841 2.439077 0.088271 10 1 0 -1.087705 -2.452752 0.265249 11 6 0 -0.867895 0.739758 1.410706 12 1 0 -0.370868 1.311567 2.204744 13 6 0 -0.804957 -0.662683 1.450093 14 1 0 -0.267121 -1.218856 2.231781 15 8 0 2.158275 0.037291 0.214259 16 6 0 1.501370 -1.120318 -0.243340 17 8 0 2.024372 -2.185410 0.043073 18 6 0 1.438429 1.158686 -0.244386 19 8 0 1.907008 2.248274 0.042999 20 6 0 0.282009 -0.719347 -0.993299 21 1 0 -0.161382 -1.375907 -1.745437 22 6 0 0.253029 0.697063 -1.017374 23 1 0 -0.198253 1.317534 -1.795657 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2639497 0.8550094 0.6471190 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5657567498 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.494669593406E-01 A.U. after 15 cycles Convg = 0.3734D-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 -0.000908246 0.000224097 0.002024539 2 6 -0.006184108 -0.013464795 -0.014605694 3 6 0.022216434 -0.011938289 0.015978079 4 6 -0.000854944 0.000806681 -0.000740079 5 1 -0.000892416 -0.000050832 0.000046178 6 1 0.000009018 -0.000269324 -0.000070402 7 1 0.000670936 0.000745926 -0.000082034 8 1 -0.000047650 -0.000379172 0.000189601 9 1 -0.000771469 0.001919616 0.001127719 10 1 0.000300597 0.002287125 0.001073480 11 6 -0.006205154 -0.004607679 -0.011783185 12 1 -0.001975301 0.003200323 -0.000339544 13 6 -0.003177554 0.015356359 0.006493882 14 1 -0.000114140 0.005050909 0.003924658 15 8 0.000261873 0.000987533 -0.000260157 16 6 -0.000725274 -0.000273439 0.001283495 17 8 0.000105323 -0.000340388 -0.000118015 18 6 0.000070783 0.000525489 -0.002378861 19 8 -0.000441848 0.000845437 0.000657253 20 6 -0.004717616 0.003873943 -0.000601827 21 1 0.002006066 0.000269656 -0.002688134 22 6 -0.000550991 -0.005227698 0.002918435 23 1 0.001925681 0.000458523 -0.002049387 ------------------------------------------------------------------- Cartesian Forces: Max 0.022216434 RMS 0.005371846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020135397 RMS 0.002591675 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04595 -0.00791 0.00204 0.00552 0.00706 Eigenvalues --- 0.00837 0.00952 0.01308 0.01487 0.01623 Eigenvalues --- 0.01823 0.01969 0.02278 0.02373 0.02512 Eigenvalues --- 0.02625 0.02804 0.03042 0.03174 0.03241 Eigenvalues --- 0.03583 0.03730 0.03786 0.04095 0.04220 Eigenvalues --- 0.04331 0.05184 0.05869 0.06689 0.06879 Eigenvalues --- 0.07167 0.07231 0.08093 0.09624 0.09784 Eigenvalues --- 0.10717 0.11765 0.15108 0.15944 0.19843 Eigenvalues --- 0.24882 0.25888 0.25956 0.26434 0.27785 Eigenvalues --- 0.28844 0.30546 0.31277 0.31916 0.32248 Eigenvalues --- 0.32260 0.32338 0.33441 0.33930 0.36696 Eigenvalues --- 0.37150 0.38692 0.40307 0.40449 0.45397 Eigenvalues --- 0.49409 1.10522 1.11305 Eigenvectors required to have negative eigenvalues: R11 R7 R14 R15 D40 1 0.53957 0.42083 0.30288 0.21253 -0.17321 D20 R17 D24 D32 D44 1 0.15636 0.13316 0.13180 -0.11796 -0.11584 RFO step: Lambda0=1.132921043D-04 Lambda=-1.13009661D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.633 Iteration 1 RMS(Cart)= 0.05315267 RMS(Int)= 0.00236796 Iteration 2 RMS(Cart)= 0.00233287 RMS(Int)= 0.00050371 Iteration 3 RMS(Cart)= 0.00000292 RMS(Int)= 0.00050370 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81934 -0.00195 0.00000 -0.02034 -0.02034 2.79900 R2 2.87660 -0.00221 0.00000 -0.00094 -0.00081 2.87578 R3 2.12123 0.00002 0.00000 0.00083 0.00083 2.12206 R4 2.12753 0.00011 0.00000 0.00024 0.00024 2.12777 R5 2.09256 -0.00144 0.00000 -0.00882 -0.00822 2.08434 R6 2.60891 0.01585 0.00000 0.04302 0.04297 2.65187 R7 4.03669 0.00091 0.00000 0.03900 0.03873 4.07541 R8 2.81349 0.00070 0.00000 0.01973 0.01985 2.83333 R9 2.07370 0.00187 0.00000 0.01289 0.01374 2.08744 R10 2.67707 -0.02014 0.00000 -0.07092 -0.07074 2.60633 R11 4.07148 0.00002 0.00000 0.05346 0.05242 4.12390 R12 2.12160 0.00001 0.00000 -0.00059 -0.00059 2.12101 R13 2.12858 0.00015 0.00000 0.00090 0.00090 2.12948 R14 4.82146 0.00009 0.00000 0.04213 0.04226 4.86371 R15 4.80479 -0.00022 0.00000 0.02379 0.02399 4.82879 R16 2.07397 0.00114 0.00000 0.00519 0.00519 2.07916 R17 2.65394 -0.01040 0.00000 -0.00171 -0.00157 2.65237 R18 2.07838 0.00065 0.00000 -0.00096 -0.00096 2.07742 R19 2.65974 0.00061 0.00000 0.00122 0.00132 2.66106 R20 2.66315 -0.00090 0.00000 0.00104 0.00105 2.66420 R21 2.30669 0.00030 0.00000 0.00046 0.00046 2.30716 R22 2.80932 0.00060 0.00000 0.00224 0.00229 2.81161 R23 2.30621 0.00088 0.00000 0.00033 0.00033 2.30654 R24 2.81295 -0.00024 0.00000 -0.00170 -0.00179 2.81116 R25 2.06437 0.00064 0.00000 0.00047 0.00047 2.06484 R26 2.67757 -0.00445 0.00000 -0.02140 -0.02169 2.65589 R27 2.06523 -0.00012 0.00000 0.00181 0.00181 2.06704 A1 1.98534 -0.00376 0.00000 -0.02261 -0.02255 1.96279 A2 1.91481 0.00091 0.00000 0.01327 0.01321 1.92802 A3 1.87755 0.00181 0.00000 0.00487 0.00490 1.88246 A4 1.92156 0.00140 0.00000 -0.00237 -0.00268 1.91887 A5 1.89996 0.00059 0.00000 0.01449 0.01487 1.91483 A6 1.85987 -0.00078 0.00000 -0.00654 -0.00658 1.85329 A7 2.00092 0.00168 0.00000 0.03084 0.03120 2.03212 A8 2.11008 -0.00296 0.00000 -0.00648 -0.00633 2.10375 A9 1.65411 0.00236 0.00000 -0.00238 -0.00262 1.65149 A10 2.10470 0.00128 0.00000 -0.02192 -0.02224 2.08246 A11 1.68735 -0.00214 0.00000 0.00040 0.00004 1.68738 A12 2.04506 -0.00226 0.00000 -0.03636 -0.03691 2.00814 A13 2.07452 0.00303 0.00000 0.01041 0.01031 2.08484 A14 1.68092 -0.00050 0.00000 0.00566 0.00535 1.68627 A15 2.10007 -0.00139 0.00000 0.02737 0.02804 2.12811 A16 1.65361 0.00273 0.00000 -0.00108 -0.00132 1.65229 A17 1.98595 0.00137 0.00000 0.01810 0.01823 2.00417 A18 1.91314 -0.00033 0.00000 0.00612 0.00603 1.91917 A19 1.90712 -0.00029 0.00000 -0.01293 -0.01281 1.89431 A20 1.92830 -0.00031 0.00000 -0.01319 -0.01332 1.91497 A21 1.87111 -0.00094 0.00000 -0.00481 -0.00478 1.86633 A22 1.85297 0.00043 0.00000 0.00555 0.00553 1.85850 A23 2.13034 -0.00480 0.00000 -0.09191 -0.09150 2.03884 A24 2.06611 0.00262 0.00000 -0.01379 -0.01388 2.05223 A25 2.07111 0.00232 0.00000 0.10357 0.10320 2.17430 A26 2.05786 -0.00095 0.00000 0.01548 0.01517 2.07304 A27 2.06132 0.00691 0.00000 0.13459 0.13431 2.19563 A28 2.14937 -0.00601 0.00000 -0.15341 -0.15288 1.99649 A29 1.88625 -0.00116 0.00000 -0.00374 -0.00379 1.88246 A30 2.02795 -0.00012 0.00000 0.00088 0.00088 2.02884 A31 1.90180 0.00073 0.00000 0.00139 0.00138 1.90318 A32 2.35343 -0.00061 0.00000 -0.00227 -0.00226 2.35117 A33 2.02381 0.00064 0.00000 0.00218 0.00229 2.02609 A34 1.90604 -0.00040 0.00000 -0.00453 -0.00474 1.90130 A35 2.35311 -0.00023 0.00000 0.00241 0.00251 2.35563 A36 1.76399 0.00115 0.00000 -0.02064 -0.02043 1.74356 A37 1.53049 -0.00015 0.00000 -0.00135 -0.00160 1.52889 A38 1.87147 -0.00080 0.00000 0.00465 0.00443 1.87590 A39 1.57907 0.00033 0.00000 -0.04858 -0.04798 1.53109 A40 1.27909 0.00055 0.00000 0.02797 0.02822 1.30731 A41 2.31706 -0.00112 0.00000 -0.00028 -0.00272 2.31434 A42 2.11547 -0.00076 0.00000 -0.00473 -0.00490 2.11057 A43 1.87022 -0.00109 0.00000 -0.00339 -0.00374 1.86648 A44 2.19051 0.00180 0.00000 0.01595 0.01636 2.20687 A45 1.77330 -0.00129 0.00000 0.00083 0.00082 1.77412 A46 1.88858 -0.00037 0.00000 -0.01124 -0.01139 1.87719 A47 1.50088 0.00180 0.00000 0.01566 0.01564 1.51652 A48 1.60248 -0.00143 0.00000 0.03507 0.03582 1.63831 A49 2.32841 0.00007 0.00000 -0.01267 -0.01517 2.31325 A50 1.24302 0.00102 0.00000 -0.02104 -0.01999 1.22303 A51 1.85969 0.00196 0.00000 0.00935 0.00965 1.86934 A52 2.12067 -0.00158 0.00000 -0.01664 -0.01680 2.10388 A53 2.19949 -0.00070 0.00000 0.00306 0.00304 2.20253 D1 -2.99114 -0.00086 0.00000 -0.00735 -0.00657 -2.99771 D2 0.53475 -0.00122 0.00000 -0.00951 -0.00927 0.52548 D3 -1.22310 0.00043 0.00000 -0.00721 -0.00645 -1.22955 D4 -0.83028 -0.00105 0.00000 -0.01665 -0.01637 -0.84665 D5 2.69562 -0.00141 0.00000 -0.01882 -0.01907 2.67654 D6 0.93776 0.00024 0.00000 -0.01652 -0.01626 0.92151 D7 1.18624 -0.00051 0.00000 -0.01479 -0.01446 1.17178 D8 -1.57105 -0.00087 0.00000 -0.01696 -0.01717 -1.58822 D9 2.95428 0.00078 0.00000 -0.01466 -0.01435 2.93994 D10 0.03739 -0.00130 0.00000 -0.00007 -0.00013 0.03726 D11 2.20627 -0.00096 0.00000 0.00058 0.00053 2.20680 D12 -2.05305 -0.00079 0.00000 0.00336 0.00326 -2.04979 D13 -2.11981 -0.00082 0.00000 0.00085 0.00091 -2.11891 D14 0.04906 -0.00048 0.00000 0.00150 0.00157 0.05063 D15 2.07294 -0.00032 0.00000 0.00427 0.00429 2.07723 D16 2.13056 -0.00101 0.00000 0.00168 0.00175 2.13231 D17 -1.98374 -0.00067 0.00000 0.00233 0.00241 -1.98133 D18 0.04013 -0.00050 0.00000 0.00511 0.00514 0.04526 D19 -0.56592 -0.00121 0.00000 -0.01153 -0.01164 -0.57756 D20 2.75275 -0.00025 0.00000 0.02477 0.02617 2.77892 D21 2.98267 -0.00160 0.00000 -0.02552 -0.02619 2.95648 D22 0.01816 -0.00064 0.00000 0.01078 0.01162 0.02978 D23 1.17339 -0.00041 0.00000 -0.01553 -0.01611 1.15728 D24 -1.79113 0.00055 0.00000 0.02077 0.02170 -1.76942 D25 3.09234 0.00001 0.00000 0.05014 0.05038 -3.14046 D26 -1.07262 -0.00071 0.00000 0.04355 0.04378 -1.02883 D27 1.13678 0.00101 0.00000 0.06085 0.06143 1.19821 D28 0.96459 0.00296 0.00000 0.05714 0.05733 1.02192 D29 3.08282 0.00223 0.00000 0.05055 0.05073 3.13355 D30 -0.99097 0.00395 0.00000 0.06785 0.06838 -0.92260 D31 2.93222 0.00004 0.00000 -0.01801 -0.01812 2.91410 D32 0.77153 -0.00030 0.00000 -0.02929 -0.02919 0.74234 D33 -1.24027 -0.00012 0.00000 -0.02634 -0.02629 -1.26656 D34 -0.58313 -0.00202 0.00000 -0.00816 -0.00823 -0.59135 D35 -2.74382 -0.00236 0.00000 -0.01944 -0.01929 -2.76311 D36 1.52757 -0.00218 0.00000 -0.01649 -0.01639 1.51118 D37 1.14428 0.00146 0.00000 -0.00409 -0.00454 1.13974 D38 -1.01641 0.00112 0.00000 -0.01536 -0.01561 -1.03202 D39 -3.02821 0.00130 0.00000 -0.01242 -0.01271 -3.04091 D40 -2.73347 0.00191 0.00000 -0.01376 -0.01282 -2.74629 D41 0.59980 0.00078 0.00000 -0.01248 -0.01220 0.58760 D42 0.02232 -0.00037 0.00000 -0.01764 -0.01667 0.00565 D43 -2.92760 -0.00149 0.00000 -0.01636 -0.01605 -2.94365 D44 1.80640 0.00037 0.00000 -0.02156 -0.02014 1.78626 D45 -1.14352 -0.00075 0.00000 -0.02027 -0.01952 -1.16304 D46 -3.00983 -0.00271 0.00000 0.04964 0.04991 -2.95993 D47 -1.05604 -0.00123 0.00000 0.05642 0.05693 -0.99911 D48 1.15522 -0.00140 0.00000 0.06351 0.06387 1.21909 D49 -0.91949 0.00077 0.00000 0.06096 0.06104 -0.85845 D50 1.03430 0.00225 0.00000 0.06773 0.06807 1.10237 D51 -3.03762 0.00209 0.00000 0.07483 0.07500 -2.96262 D52 -0.01535 0.00052 0.00000 0.01242 0.01225 -0.00310 D53 2.93957 0.00095 0.00000 0.00660 0.00787 2.94744 D54 -2.97188 0.00023 0.00000 0.03503 0.03586 -2.93603 D55 -0.01697 0.00067 0.00000 0.02921 0.03147 0.01451 D56 3.10941 0.00031 0.00000 -0.01360 -0.01333 3.09608 D57 -0.03186 0.00057 0.00000 -0.01335 -0.01311 -0.04497 D58 -3.10839 -0.00045 0.00000 -0.00411 -0.00437 -3.11276 D59 0.01399 -0.00004 0.00000 -0.00149 -0.00165 0.01233 D60 -1.91829 -0.00012 0.00000 0.02826 0.02821 -1.89008 D61 -2.32647 0.00055 0.00000 0.04693 0.04757 -2.27890 D62 2.72354 -0.00048 0.00000 0.04382 0.04378 2.76732 D63 0.03822 -0.00089 0.00000 0.02371 0.02358 0.06180 D64 1.22372 0.00021 0.00000 0.02858 0.02848 1.25220 D65 0.81554 0.00088 0.00000 0.04725 0.04784 0.86338 D66 -0.41764 -0.00014 0.00000 0.04414 0.04405 -0.37359 D67 -3.10296 -0.00056 0.00000 0.02403 0.02385 -3.07911 D68 1.98552 -0.00076 0.00000 0.00763 0.00777 1.99328 D69 2.39425 -0.00039 0.00000 0.02211 0.02115 2.41540 D70 0.00997 -0.00050 0.00000 0.01637 0.01659 0.02656 D71 -2.68466 0.00022 0.00000 0.02302 0.02292 -2.66174 D72 -1.18044 -0.00022 0.00000 0.01092 0.01118 -1.16925 D73 -0.77171 0.00015 0.00000 0.02540 0.02457 -0.74714 D74 3.12720 0.00003 0.00000 0.01967 0.02001 -3.13598 D75 0.43258 0.00075 0.00000 0.02631 0.02634 0.45891 D76 -0.04171 0.00208 0.00000 -0.04684 -0.04684 -0.08855 D77 -0.05016 0.00130 0.00000 -0.10193 -0.10160 -0.15176 D78 1.85338 0.00132 0.00000 -0.04648 -0.04652 1.80686 D79 -1.76130 0.00032 0.00000 -0.05994 -0.05974 -1.82104 D80 -0.05100 0.00023 0.00000 -0.10037 -0.10021 -0.15121 D81 -0.05945 -0.00055 0.00000 -0.15546 -0.15497 -0.21442 D82 1.84409 -0.00052 0.00000 -0.10001 -0.09989 1.74420 D83 -1.77059 -0.00153 0.00000 -0.11347 -0.11311 -1.88370 D84 -1.92359 0.00158 0.00000 -0.02406 -0.02407 -1.94766 D85 -1.93204 0.00080 0.00000 -0.07915 -0.07883 -2.01087 D86 -0.02850 0.00083 0.00000 -0.02370 -0.02375 -0.05225 D87 2.64001 -0.00018 0.00000 -0.03715 -0.03697 2.60303 D88 1.69931 0.00205 0.00000 -0.03802 -0.03815 1.66116 D89 1.69086 0.00127 0.00000 -0.09311 -0.09290 1.59795 D90 -2.68879 0.00130 0.00000 -0.03766 -0.03782 -2.72661 D91 -0.02028 0.00029 0.00000 -0.05111 -0.05104 -0.07133 Item Value Threshold Converged? Maximum Force 0.020135 0.000450 NO RMS Force 0.002592 0.000300 NO Maximum Displacement 0.346897 0.001800 NO RMS Displacement 0.053265 0.001200 NO Predicted change in Energy=-5.565893D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.311123 -0.786907 0.095666 2 6 0 0.086625 -0.841187 0.582711 3 6 0 -0.937765 1.675843 0.620717 4 6 0 -1.889825 0.619693 0.145183 5 1 0 -1.378835 -1.192374 -0.949331 6 1 0 -1.928078 -1.474284 0.739627 7 1 0 -2.296681 0.902288 -0.861975 8 1 0 -2.764527 0.622389 0.855628 9 1 0 -1.268405 2.715645 0.448418 10 1 0 0.617611 -1.798143 0.445338 11 6 0 0.004213 1.358875 1.576979 12 1 0 0.410817 2.192590 2.168695 13 6 0 0.536922 0.060442 1.559223 14 1 0 1.411862 -0.080221 2.209768 15 8 0 2.715071 1.523343 -0.383873 16 6 0 2.343989 0.213511 -0.743844 17 8 0 3.223377 -0.631521 -0.687455 18 6 0 1.593281 2.356899 -0.569351 19 8 0 1.759569 3.541954 -0.328976 20 6 0 0.904096 0.202432 -1.118344 21 1 0 0.493046 -0.592358 -1.745455 22 6 0 0.453964 1.532278 -1.054033 23 1 0 -0.333054 1.978292 -1.668961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481168 0.000000 3 C 2.545626 2.717768 0.000000 4 C 1.521798 2.496389 1.499335 0.000000 5 H 1.122945 2.148967 3.299433 2.177764 0.000000 6 H 1.125970 2.117655 3.304264 2.177054 1.798255 7 H 2.177562 3.287396 2.154859 1.122390 2.288598 8 H 2.162415 3.216459 2.121793 1.126873 2.910563 9 H 3.520530 3.808569 1.104626 2.207064 4.151929 10 H 2.205648 1.102987 3.810319 3.496177 2.509553 11 C 2.920407 2.415706 1.379213 2.486727 3.847588 12 H 4.017453 3.438641 2.117059 3.444062 4.937907 13 C 2.505048 1.403310 2.380129 2.863803 3.395955 14 H 3.519017 2.232182 3.336104 3.956454 4.359447 15 O 4.666631 3.665245 3.791526 4.722452 4.945193 16 C 3.881424 2.822734 3.843221 4.345173 3.984740 17 O 4.604249 3.390647 4.934607 5.329508 4.643650 18 C 4.331434 3.718201 2.878593 3.957332 4.644911 19 O 5.324331 4.779313 3.414659 4.699203 5.713867 20 C 2.712896 2.156615 2.930482 3.094608 2.680639 21 H 2.585072 2.376437 3.576413 3.274394 2.120795 22 C 3.133043 2.906408 2.182272 2.786446 3.285399 23 H 3.422988 3.632578 2.387421 2.749627 3.415355 6 7 8 9 10 6 H 0.000000 7 H 2.889479 0.000000 8 H 2.260341 1.802049 0.000000 9 H 4.251527 2.462264 2.604980 0.000000 10 H 2.583026 4.182642 4.179254 4.891968 0.000000 11 C 3.530113 3.383945 2.954435 2.175783 3.409345 12 H 4.578060 4.263846 3.777895 2.460229 4.351858 13 C 3.017175 3.821021 3.422045 3.397528 2.168314 14 H 3.906395 4.914694 4.446300 4.254768 2.587528 15 O 5.639757 5.072667 5.689822 4.240563 4.014873 16 C 4.826996 4.692993 5.368652 4.553192 2.905389 17 O 5.411497 5.731846 6.309388 5.715753 3.071521 18 C 5.365758 4.163332 4.901998 3.058399 4.387015 19 O 6.316905 4.868787 5.513129 3.233536 5.515456 20 C 3.779503 3.286411 4.187090 3.672975 2.555284 21 H 3.579842 3.285891 4.342007 4.342658 2.503799 22 C 4.234473 2.828396 3.851414 2.573767 3.656036 23 H 4.501742 2.380093 3.758202 2.429376 4.431195 11 12 13 14 15 11 C 0.000000 12 H 1.100243 0.000000 13 C 1.403575 2.221129 0.000000 14 H 2.110188 2.483837 1.099325 0.000000 15 O 3.349737 3.503296 3.264971 3.316135 0.000000 16 C 3.488929 4.017062 2.931388 3.111104 1.408170 17 O 4.410482 4.903436 3.569792 3.461130 2.234721 18 C 2.850951 2.986991 3.304608 3.700807 1.409833 19 O 3.388180 3.142972 4.145007 4.436921 2.234006 20 C 3.067885 3.874104 2.706352 3.378469 2.358789 21 H 3.883920 4.804505 3.368823 4.092713 3.356709 22 C 2.674802 3.289962 3.000381 3.764322 2.358346 23 H 3.321679 3.914955 3.854371 4.725119 3.339085 16 17 18 19 20 16 C 0.000000 17 O 1.220894 0.000000 18 C 2.277745 3.406144 0.000000 19 O 3.404731 4.437244 1.220568 0.000000 20 C 1.487839 2.502040 2.327681 3.536572 0.000000 21 H 2.253584 2.928413 3.360336 4.550058 1.092667 22 C 2.325415 3.533561 1.487602 2.503818 1.405434 23 H 3.337192 4.519146 2.250167 2.935927 2.233248 21 22 23 21 H 0.000000 22 C 2.234653 0.000000 23 H 2.701210 1.093829 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 -2.364866 -0.912028 -0.442527 2 6 0 -1.237675 -1.342157 0.416710 3 6 0 -1.393874 1.359914 0.170388 4 6 0 -2.465386 0.602291 -0.554785 5 1 0 -2.274721 -1.366783 -1.465307 6 1 0 -3.314142 -1.323778 0.001484 7 1 0 -2.479146 0.906333 -1.635122 8 1 0 -3.451382 0.929225 -0.118015 9 1 0 -1.323895 2.432119 -0.085890 10 1 0 -1.016498 -2.422632 0.432036 11 6 0 -0.889510 0.857842 1.351814 12 1 0 -0.415806 1.578320 2.035225 13 6 0 -0.805537 -0.537171 1.481854 14 1 0 -0.225554 -0.877963 2.351334 15 8 0 2.156081 0.029516 0.229767 16 6 0 1.503935 -1.133886 -0.222056 17 8 0 2.026034 -2.196190 0.077120 18 6 0 1.443868 1.142729 -0.261291 19 8 0 1.902189 2.238933 0.018108 20 6 0 0.287851 -0.743458 -0.985187 21 1 0 -0.168282 -1.428679 -1.703753 22 6 0 0.276562 0.660556 -1.047336 23 1 0 -0.137218 1.267976 -1.857453 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2636855 0.8530176 0.6459389 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4002964056 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.481249122067E-01 A.U. after 15 cycles Convg = 0.5106D-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 -0.002817404 0.003657168 -0.000153133 2 6 0.014819672 0.006280137 0.019277383 3 6 -0.017690141 -0.004493639 -0.010682742 4 6 -0.001337085 0.005146592 -0.000732055 5 1 -0.000309479 -0.000416472 0.000155032 6 1 -0.000498435 0.000691399 0.000296030 7 1 0.000659772 -0.000130983 -0.000146251 8 1 0.000125859 0.000778643 -0.000231737 9 1 0.001671042 -0.001225617 0.001579571 10 1 0.000227736 0.000275362 0.000062744 11 6 0.000886756 0.000090637 -0.002190621 12 1 0.005400907 -0.005288634 0.004897233 13 6 -0.003675746 0.003283716 -0.003208198 14 1 0.001228855 -0.010763268 -0.002505240 15 8 0.000217645 0.000744237 -0.000838031 16 6 0.000957681 -0.002182569 0.003430679 17 8 -0.000469555 0.000410120 -0.000191310 18 6 0.001540721 0.001187361 -0.000797236 19 8 -0.000302499 -0.000104072 0.000233510 20 6 0.000918660 0.002836563 -0.003362721 21 1 0.001281327 0.000494368 -0.001760776 22 6 -0.002513658 -0.000856854 -0.004310297 23 1 -0.000322634 -0.000414194 0.001178167 ------------------------------------------------------------------- Cartesian Forces: Max 0.019277383 RMS 0.004597466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016449786 RMS 0.002619465 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04767 -0.01460 0.00218 0.00552 0.00706 Eigenvalues --- 0.00842 0.01032 0.01377 0.01485 0.01623 Eigenvalues --- 0.01854 0.01968 0.02365 0.02472 0.02617 Eigenvalues --- 0.02785 0.02955 0.03166 0.03237 0.03549 Eigenvalues --- 0.03725 0.03780 0.03992 0.04100 0.04312 Eigenvalues --- 0.05108 0.05180 0.06492 0.06765 0.06876 Eigenvalues --- 0.07170 0.07239 0.08091 0.09641 0.09930 Eigenvalues --- 0.10909 0.11803 0.15108 0.16029 0.19837 Eigenvalues --- 0.25379 0.25922 0.26059 0.26708 0.28839 Eigenvalues --- 0.29307 0.30548 0.31660 0.31950 0.32248 Eigenvalues --- 0.32262 0.32337 0.33433 0.34963 0.36945 Eigenvalues --- 0.37595 0.39509 0.40335 0.40459 0.45445 Eigenvalues --- 0.49513 1.10522 1.11306 Eigenvectors required to have negative eigenvalues: R11 R7 R14 R15 D40 1 0.54360 0.42984 0.30716 0.22121 -0.17040 D20 D24 R17 D32 D44 1 0.16212 0.13333 0.13038 -0.11871 -0.11819 RFO step: Lambda0=2.215735902D-04 Lambda=-1.58038207D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.704 Iteration 1 RMS(Cart)= 0.04276765 RMS(Int)= 0.00153317 Iteration 2 RMS(Cart)= 0.00159343 RMS(Int)= 0.00067940 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00067940 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79900 0.00705 0.00000 0.02912 0.02909 2.82810 R2 2.87578 -0.00016 0.00000 0.00406 0.00462 2.88040 R3 2.12206 0.00002 0.00000 -0.00030 -0.00030 2.12175 R4 2.12777 0.00002 0.00000 -0.00080 -0.00080 2.12697 R5 2.08434 -0.00081 0.00000 -0.00091 -0.00013 2.08421 R6 2.65187 -0.01645 0.00000 -0.02003 -0.02013 2.63175 R7 4.07541 0.00283 0.00000 0.01275 0.01182 4.08723 R8 2.83333 -0.00695 0.00000 -0.02601 -0.02552 2.80781 R9 2.08744 -0.00150 0.00000 0.00190 0.00250 2.08994 R10 2.60633 0.01356 0.00000 0.01228 0.01261 2.61894 R11 4.12390 0.00207 0.00000 -0.03588 -0.03696 4.08694 R12 2.12101 -0.00014 0.00000 -0.00150 -0.00150 2.11951 R13 2.12948 -0.00024 0.00000 0.00053 0.00053 2.13001 R14 4.86371 0.00003 0.00000 -0.02374 -0.02344 4.84027 R15 4.82879 0.00155 0.00000 0.03529 0.03563 4.86442 R16 2.07916 0.00062 0.00000 0.00278 0.00278 2.08194 R17 2.65237 -0.00080 0.00000 -0.03201 -0.03178 2.62059 R18 2.07742 0.00087 0.00000 0.00408 0.00408 2.08150 R19 2.66106 0.00046 0.00000 0.00144 0.00149 2.66255 R20 2.66420 0.00031 0.00000 -0.00186 -0.00204 2.66215 R21 2.30716 -0.00063 0.00000 -0.00043 -0.00043 2.30672 R22 2.81161 0.00093 0.00000 -0.00035 -0.00013 2.81147 R23 2.30654 -0.00010 0.00000 -0.00032 -0.00032 2.30622 R24 2.81116 0.00164 0.00000 0.00880 0.00863 2.81979 R25 2.06484 0.00017 0.00000 -0.00061 -0.00061 2.06423 R26 2.65589 -0.00018 0.00000 -0.00785 -0.00850 2.64738 R27 2.06704 -0.00060 0.00000 0.00017 0.00017 2.06721 A1 1.96279 0.00328 0.00000 0.01504 0.01460 1.97739 A2 1.92802 -0.00044 0.00000 -0.00404 -0.00385 1.92416 A3 1.88246 -0.00112 0.00000 -0.00061 -0.00050 1.88195 A4 1.91887 -0.00139 0.00000 -0.00683 -0.00704 1.91183 A5 1.91483 -0.00101 0.00000 -0.00404 -0.00359 1.91124 A6 1.85329 0.00051 0.00000 -0.00031 -0.00041 1.85288 A7 2.03212 -0.00003 0.00000 0.01371 0.01460 2.04672 A8 2.10375 0.00043 0.00000 -0.02041 -0.01997 2.08378 A9 1.65149 -0.00264 0.00000 -0.03589 -0.03638 1.61511 A10 2.08246 -0.00049 0.00000 0.00020 -0.00097 2.08149 A11 1.68738 0.00309 0.00000 0.03778 0.03700 1.72438 A12 2.00814 0.00083 0.00000 0.00230 0.00219 2.01033 A13 2.08484 -0.00034 0.00000 0.01264 0.01248 2.09732 A14 1.68627 0.00226 0.00000 0.02146 0.02099 1.70726 A15 2.12811 -0.00025 0.00000 -0.02147 -0.02133 2.10679 A16 1.65229 -0.00220 0.00000 -0.00721 -0.00765 1.64465 A17 2.00417 -0.00374 0.00000 -0.02478 -0.02471 1.97946 A18 1.91917 0.00185 0.00000 0.01085 0.01077 1.92994 A19 1.89431 0.00072 0.00000 0.00356 0.00351 1.89783 A20 1.91497 0.00063 0.00000 0.00647 0.00650 1.92147 A21 1.86633 0.00118 0.00000 0.00240 0.00232 1.86865 A22 1.85850 -0.00046 0.00000 0.00310 0.00306 1.86156 A23 2.03884 0.00919 0.00000 0.11781 0.11808 2.15692 A24 2.05223 -0.00001 0.00000 0.00162 0.00176 2.05399 A25 2.17430 -0.00911 0.00000 -0.11519 -0.11591 2.05840 A26 2.07304 0.00046 0.00000 0.00494 0.00473 2.07776 A27 2.19563 -0.01136 0.00000 -0.12574 -0.12598 2.06966 A28 1.99649 0.01093 0.00000 0.12290 0.12328 2.11977 A29 1.88246 0.00016 0.00000 -0.00155 -0.00167 1.88080 A30 2.02884 0.00049 0.00000 0.00102 0.00090 2.02973 A31 1.90318 -0.00081 0.00000 -0.00205 -0.00181 1.90137 A32 2.35117 0.00031 0.00000 0.00103 0.00090 2.35207 A33 2.02609 -0.00004 0.00000 0.00147 0.00161 2.02771 A34 1.90130 0.00057 0.00000 0.00240 0.00212 1.90342 A35 2.35563 -0.00053 0.00000 -0.00377 -0.00364 2.35199 A36 1.74356 -0.00177 0.00000 -0.04950 -0.04929 1.69427 A37 1.52889 0.00160 0.00000 0.04925 0.04968 1.57857 A38 1.87590 -0.00042 0.00000 -0.01417 -0.01553 1.86037 A39 1.53109 -0.00095 0.00000 -0.06661 -0.06656 1.46452 A40 1.30731 0.00103 0.00000 0.06780 0.06817 1.37548 A41 2.31434 -0.00060 0.00000 -0.02342 -0.02628 2.28806 A42 2.11057 -0.00034 0.00000 -0.01434 -0.01411 2.09647 A43 1.86648 0.00142 0.00000 0.00639 0.00586 1.87234 A44 2.20687 -0.00098 0.00000 0.01014 0.01047 2.21734 A45 1.77412 0.00177 0.00000 0.02094 0.02117 1.79529 A46 1.87719 -0.00045 0.00000 0.00634 0.00470 1.88189 A47 1.51652 -0.00120 0.00000 0.00507 0.00600 1.52252 A48 1.63831 0.00064 0.00000 0.03556 0.03596 1.67427 A49 2.31325 -0.00053 0.00000 0.00587 0.00360 2.31685 A50 1.22303 -0.00017 0.00000 -0.01619 -0.01507 1.20796 A51 1.86934 -0.00129 0.00000 -0.00579 -0.00516 1.86418 A52 2.10388 -0.00020 0.00000 -0.01800 -0.01853 2.08534 A53 2.20253 0.00159 0.00000 0.00797 0.00756 2.21009 D1 -2.99771 0.00098 0.00000 -0.00385 -0.00307 -3.00078 D2 0.52548 0.00133 0.00000 0.01409 0.01429 0.53977 D3 -1.22955 -0.00077 0.00000 -0.00437 -0.00358 -1.23313 D4 -0.84665 0.00121 0.00000 -0.00491 -0.00462 -0.85126 D5 2.67654 0.00156 0.00000 0.01303 0.01274 2.68928 D6 0.92151 -0.00054 0.00000 -0.00543 -0.00512 0.91638 D7 1.17178 0.00094 0.00000 -0.00780 -0.00744 1.16434 D8 -1.58822 0.00130 0.00000 0.01014 0.00991 -1.57830 D9 2.93994 -0.00081 0.00000 -0.00832 -0.00795 2.93198 D10 0.03726 0.00063 0.00000 -0.00744 -0.00753 0.02973 D11 2.20680 0.00014 0.00000 -0.00874 -0.00893 2.19786 D12 -2.04979 0.00102 0.00000 0.00299 0.00282 -2.04697 D13 -2.11891 -0.00011 0.00000 -0.00785 -0.00766 -2.12657 D14 0.05063 -0.00060 0.00000 -0.00916 -0.00906 0.04157 D15 2.07723 0.00028 0.00000 0.00257 0.00269 2.07992 D16 2.13231 0.00066 0.00000 -0.00115 -0.00106 2.13125 D17 -1.98133 0.00018 0.00000 -0.00246 -0.00246 -1.98380 D18 0.04526 0.00106 0.00000 0.00927 0.00929 0.05456 D19 -0.57756 0.00056 0.00000 -0.01388 -0.01371 -0.59127 D20 2.77892 -0.00101 0.00000 -0.04205 -0.04021 2.73871 D21 2.95648 0.00082 0.00000 0.00185 0.00076 2.95724 D22 0.02978 -0.00076 0.00000 -0.02632 -0.02574 0.00404 D23 1.15728 -0.00055 0.00000 -0.03736 -0.03866 1.11862 D24 -1.76942 -0.00212 0.00000 -0.06553 -0.06516 -1.83458 D25 -3.14046 -0.00083 0.00000 0.05255 0.05298 -3.08748 D26 -1.02883 -0.00098 0.00000 0.04399 0.04341 -0.98542 D27 1.19821 -0.00152 0.00000 0.07009 0.06992 1.26813 D28 1.02192 -0.00129 0.00000 0.07379 0.07479 1.09671 D29 3.13355 -0.00145 0.00000 0.06523 0.06522 -3.08442 D30 -0.92260 -0.00199 0.00000 0.09134 0.09173 -0.83086 D31 2.91410 0.00112 0.00000 0.02019 0.02026 2.93435 D32 0.74234 0.00095 0.00000 0.01912 0.01928 0.76162 D33 -1.26656 0.00054 0.00000 0.01092 0.01110 -1.25546 D34 -0.59135 0.00176 0.00000 -0.00290 -0.00287 -0.59423 D35 -2.76311 0.00160 0.00000 -0.00396 -0.00385 -2.76696 D36 1.51118 0.00119 0.00000 -0.01217 -0.01203 1.49915 D37 1.13974 0.00047 0.00000 0.00400 0.00356 1.14330 D38 -1.03202 0.00030 0.00000 0.00294 0.00258 -1.02943 D39 -3.04091 -0.00011 0.00000 -0.00527 -0.00560 -3.04651 D40 -2.74629 -0.00012 0.00000 0.01954 0.02075 -2.72554 D41 0.58760 0.00056 0.00000 0.01038 0.01070 0.59830 D42 0.00565 0.00080 0.00000 0.00058 0.00190 0.00756 D43 -2.94365 0.00148 0.00000 -0.00858 -0.00815 -2.95180 D44 1.78626 -0.00140 0.00000 -0.00353 -0.00156 1.78470 D45 -1.16304 -0.00072 0.00000 -0.01269 -0.01162 -1.17466 D46 -2.95993 -0.00147 0.00000 0.05071 0.05109 -2.90884 D47 -0.99911 -0.00231 0.00000 0.05548 0.05630 -0.94281 D48 1.21909 -0.00112 0.00000 0.06684 0.06736 1.28645 D49 -0.85845 -0.00185 0.00000 0.06578 0.06585 -0.79261 D50 1.10237 -0.00268 0.00000 0.07055 0.07105 1.17342 D51 -2.96262 -0.00150 0.00000 0.08191 0.08212 -2.88050 D52 -0.00310 0.00099 0.00000 0.01487 0.01457 0.01147 D53 2.94744 -0.00016 0.00000 0.01151 0.01163 2.95907 D54 -2.93603 -0.00059 0.00000 -0.02451 -0.02235 -2.95838 D55 0.01451 -0.00173 0.00000 -0.02787 -0.02529 -0.01078 D56 3.09608 0.00036 0.00000 -0.00687 -0.00619 3.08989 D57 -0.04497 0.00074 0.00000 -0.00194 -0.00141 -0.04637 D58 -3.11276 -0.00076 0.00000 -0.00991 -0.01077 -3.12353 D59 0.01233 -0.00044 0.00000 -0.00470 -0.00530 0.00703 D60 -1.89008 0.00003 0.00000 0.04173 0.04257 -1.84751 D61 -2.27890 -0.00002 0.00000 0.05783 0.05860 -2.22030 D62 2.76732 -0.00071 0.00000 0.01657 0.01642 2.78374 D63 0.06180 -0.00069 0.00000 0.00855 0.00834 0.07013 D64 1.25220 0.00051 0.00000 0.04795 0.04861 1.30081 D65 0.86338 0.00046 0.00000 0.06404 0.06464 0.92802 D66 -0.37359 -0.00023 0.00000 0.02278 0.02246 -0.35113 D67 -3.07911 -0.00021 0.00000 0.01477 0.01437 -3.06474 D68 1.99328 -0.00023 0.00000 0.02369 0.02270 2.01598 D69 2.41540 -0.00084 0.00000 0.03268 0.03174 2.44713 D70 0.02656 -0.00002 0.00000 0.00994 0.01040 0.03696 D71 -2.66174 -0.00063 0.00000 0.03801 0.03762 -2.62412 D72 -1.16925 0.00019 0.00000 0.03040 0.02969 -1.13956 D73 -0.74714 -0.00043 0.00000 0.03938 0.03873 -0.70841 D74 -3.13598 0.00040 0.00000 0.01664 0.01740 -3.11858 D75 0.45891 -0.00022 0.00000 0.04471 0.04462 0.50353 D76 -0.08855 -0.00240 0.00000 -0.09375 -0.09388 -0.18243 D77 -0.15176 -0.00031 0.00000 -0.12190 -0.12248 -0.27424 D78 1.80686 -0.00116 0.00000 -0.06979 -0.07008 1.73678 D79 -1.82104 -0.00117 0.00000 -0.10895 -0.10899 -1.93003 D80 -0.15121 -0.00109 0.00000 -0.13761 -0.13627 -0.28748 D81 -0.21442 0.00100 0.00000 -0.16576 -0.16487 -0.37929 D82 1.74420 0.00015 0.00000 -0.11366 -0.11247 1.63173 D83 -1.88370 0.00015 0.00000 -0.15281 -0.15138 -2.03508 D84 -1.94766 -0.00082 0.00000 -0.03485 -0.03482 -1.98249 D85 -2.01087 0.00127 0.00000 -0.06300 -0.06342 -2.07429 D86 -0.05225 0.00042 0.00000 -0.01090 -0.01102 -0.06327 D87 2.60303 0.00041 0.00000 -0.05005 -0.04993 2.55310 D88 1.66116 -0.00107 0.00000 -0.03542 -0.03554 1.62563 D89 1.59795 0.00103 0.00000 -0.06357 -0.06413 1.53382 D90 -2.72661 0.00018 0.00000 -0.01146 -0.01173 -2.73834 D91 -0.07133 0.00017 0.00000 -0.05062 -0.05064 -0.12197 Item Value Threshold Converged? Maximum Force 0.016450 0.000450 NO RMS Force 0.002619 0.000300 NO Maximum Displacement 0.155164 0.001800 NO RMS Displacement 0.043017 0.001200 NO Predicted change in Energy=-6.828259D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.278690 -0.780765 0.115997 2 6 0 0.131909 -0.799421 0.615565 3 6 0 -0.970687 1.672494 0.582495 4 6 0 -1.901614 0.610369 0.121023 5 1 0 -1.329831 -1.211386 -0.919664 6 1 0 -1.885238 -1.466519 0.770745 7 1 0 -2.304515 0.865554 -0.894129 8 1 0 -2.780317 0.611075 0.826965 9 1 0 -1.314670 2.708762 0.406564 10 1 0 0.691794 -1.744123 0.513140 11 6 0 -0.028327 1.395961 1.560333 12 1 0 0.419639 2.164933 2.209782 13 6 0 0.528554 0.126050 1.577686 14 1 0 1.398183 -0.111602 2.210564 15 8 0 2.714979 1.473093 -0.384462 16 6 0 2.313505 0.183068 -0.784236 17 8 0 3.175942 -0.680644 -0.769045 18 6 0 1.609327 2.333080 -0.534581 19 8 0 1.795319 3.504402 -0.246866 20 6 0 0.870572 0.216550 -1.145172 21 1 0 0.446855 -0.562537 -1.782904 22 6 0 0.447554 1.548371 -1.045549 23 1 0 -0.304091 2.042713 -1.667896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496564 0.000000 3 C 2.516140 2.706875 0.000000 4 C 1.524241 2.523350 1.485830 0.000000 5 H 1.122784 2.159473 3.271426 2.174570 0.000000 6 H 1.125546 2.130254 3.274942 2.176206 1.797512 7 H 2.187015 3.314736 2.147246 1.121598 2.294415 8 H 2.167389 3.242722 2.112140 1.127153 2.911355 9 H 3.501788 3.800476 1.105951 2.197564 4.138438 10 H 2.229033 1.102916 3.800253 3.524649 2.534503 11 C 2.896143 2.395405 1.385886 2.489573 3.826559 12 H 3.993168 3.378123 2.196262 3.488237 4.924795 13 C 2.494991 1.392660 2.372681 2.874395 3.388080 14 H 3.464193 2.149550 3.383068 3.971911 4.295336 15 O 4.612995 3.582823 3.815612 4.723636 4.883989 16 C 3.826652 2.772019 3.856457 4.332356 3.903427 17 O 4.542804 3.346250 4.955648 5.314180 4.539423 18 C 4.296502 3.649406 2.888028 3.965382 4.620625 19 O 5.286195 4.693998 3.419725 4.709362 5.697182 20 C 2.684122 2.162872 2.914591 3.073005 2.632798 21 H 2.575064 2.430629 3.549634 3.242831 2.079135 22 C 3.123137 2.893278 2.162716 2.785557 3.284997 23 H 3.479101 3.671786 2.376062 2.793550 3.493015 6 7 8 9 10 6 H 0.000000 7 H 2.895887 0.000000 8 H 2.262902 1.803694 0.000000 9 H 4.229793 2.463536 2.593289 0.000000 10 H 2.604710 4.215292 4.207255 4.885227 0.000000 11 C 3.502194 3.389210 2.954204 2.170094 3.387524 12 H 4.535497 4.329395 3.816592 2.560307 4.270057 13 C 3.002303 3.831842 3.427456 3.382218 2.158114 14 H 3.832718 4.929900 4.460545 4.309111 2.458731 15 O 5.580127 5.081749 5.692882 4.288434 3.905054 16 C 4.771640 4.669473 5.359681 4.578296 2.833231 17 O 5.348279 5.695769 6.300223 5.747671 2.990983 18 C 5.324736 4.195362 4.907961 3.094616 4.308501 19 O 6.268341 4.918446 5.519140 3.275981 5.416863 20 C 3.754723 3.250447 4.168209 3.659821 2.574140 21 H 3.574488 3.224810 4.313168 4.312556 2.593831 22 C 4.222607 2.839552 3.847595 2.561362 3.650984 23 H 4.556501 2.446654 3.795473 2.401724 4.482057 11 12 13 14 15 11 C 0.000000 12 H 1.101715 0.000000 13 C 1.386755 2.137394 0.000000 14 H 2.174965 2.477935 1.101484 0.000000 15 O 3.363614 3.532327 3.231872 3.313513 0.000000 16 C 3.528780 4.059393 2.961077 3.145389 1.408959 17 O 4.472765 4.956605 3.628576 3.516007 2.235839 18 C 2.819356 2.995858 3.240482 3.681966 1.408751 19 O 3.322225 3.117980 4.043136 4.390008 2.234037 20 C 3.085253 3.905798 2.745746 3.412773 2.357841 21 H 3.903684 4.835430 3.431383 4.129910 3.353180 22 C 2.653358 3.313323 2.985116 3.776436 2.363031 23 H 3.303906 3.946531 3.860141 4.751974 3.329632 16 17 18 19 20 16 C 0.000000 17 O 1.220666 0.000000 18 C 2.276126 3.404672 0.000000 19 O 3.404196 4.437725 1.220397 0.000000 20 C 1.487768 2.502231 2.323420 3.531584 0.000000 21 H 2.244471 2.913722 3.360692 4.551677 1.092344 22 C 2.326824 3.533987 1.492170 2.506077 1.400934 23 H 3.330307 4.509461 2.242740 2.926326 2.233371 21 22 23 21 H 0.000000 22 C 2.235985 0.000000 23 H 2.713757 1.093920 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 -2.304566 -0.995168 -0.382691 2 6 0 -1.147422 -1.330684 0.505088 3 6 0 -1.451394 1.325703 0.082731 4 6 0 -2.484248 0.502986 -0.598473 5 1 0 -2.193512 -1.506966 -1.375855 6 1 0 -3.234311 -1.421374 0.087177 7 1 0 -2.507746 0.743490 -1.693730 8 1 0 -3.483433 0.812055 -0.178262 9 1 0 -1.426190 2.390517 -0.215032 10 1 0 -0.872701 -2.394907 0.596637 11 6 0 -0.927596 0.918448 1.299473 12 1 0 -0.473079 1.607951 2.028702 13 6 0 -0.780329 -0.443672 1.514025 14 1 0 -0.219049 -0.831970 2.378581 15 8 0 2.144232 0.057738 0.233193 16 6 0 1.517071 -1.116308 -0.228814 17 8 0 2.061263 -2.169895 0.060729 18 6 0 1.411760 1.157219 -0.255895 19 8 0 1.837342 2.262128 0.039782 20 6 0 0.296870 -0.742992 -0.993796 21 1 0 -0.141381 -1.447310 -1.704492 22 6 0 0.258656 0.655884 -1.059378 23 1 0 -0.124107 1.260250 -1.886963 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2634843 0.8601499 0.6518755 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.0619614796 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.490934774032E-01 A.U. after 15 cycles Convg = 0.6247D-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 0.002227928 -0.001259289 -0.000193202 2 6 -0.007419680 -0.001156050 -0.001220955 3 6 -0.004992992 0.010805514 -0.002973234 4 6 -0.000062698 -0.003694658 0.000246261 5 1 -0.000297871 -0.000899936 0.000551471 6 1 0.000195344 0.000744457 0.000515952 7 1 0.000747360 -0.000729550 -0.000515667 8 1 -0.000311678 0.000177889 -0.000674348 9 1 0.001660340 -0.001045023 0.001403234 10 1 -0.001528945 0.000170445 -0.001802374 11 6 0.004103448 0.005515707 0.006992753 12 1 -0.003405384 0.003522553 -0.001962569 13 6 0.008521194 -0.016640006 -0.000218127 14 1 -0.000275089 0.002183191 0.002033277 15 8 -0.000026930 0.000720583 -0.000860411 16 6 0.000568037 -0.000877948 0.002366139 17 8 -0.000131967 0.000040725 0.000271790 18 6 0.000809375 0.001235340 -0.000325295 19 8 -0.000046320 0.000173330 -0.000150200 20 6 0.004601059 -0.005640500 -0.000122376 21 1 0.000147638 0.000610235 -0.001072152 22 6 -0.003894471 0.007146279 -0.002861704 23 1 -0.001187697 -0.001103287 0.000571738 ------------------------------------------------------------------- Cartesian Forces: Max 0.016640006 RMS 0.003548824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012855922 RMS 0.001623433 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04788 -0.00334 0.00246 0.00553 0.00711 Eigenvalues --- 0.00856 0.01039 0.01389 0.01487 0.01627 Eigenvalues --- 0.01846 0.01976 0.02369 0.02480 0.02628 Eigenvalues --- 0.02816 0.02994 0.03167 0.03252 0.03574 Eigenvalues --- 0.03731 0.03785 0.04095 0.04244 0.04361 Eigenvalues --- 0.05173 0.05872 0.06672 0.06875 0.07144 Eigenvalues --- 0.07217 0.07667 0.08101 0.09648 0.09930 Eigenvalues --- 0.10943 0.11814 0.15107 0.16049 0.19924 Eigenvalues --- 0.25400 0.25919 0.26031 0.27301 0.28836 Eigenvalues --- 0.29748 0.30573 0.31660 0.31974 0.32248 Eigenvalues --- 0.32261 0.32337 0.33423 0.35547 0.36959 Eigenvalues --- 0.37603 0.39520 0.40336 0.40459 0.45560 Eigenvalues --- 0.49830 1.10522 1.11307 Eigenvectors required to have negative eigenvalues: R11 R7 R14 R15 D40 1 -0.54374 -0.42590 -0.30683 -0.22009 0.17728 D20 D24 R17 D44 D32 1 -0.15788 -0.13178 -0.12771 0.12371 0.12165 RFO step: Lambda0=3.008573723D-05 Lambda=-3.45872657D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07245593 RMS(Int)= 0.00456167 Iteration 2 RMS(Cart)= 0.00405142 RMS(Int)= 0.00146987 Iteration 3 RMS(Cart)= 0.00001830 RMS(Int)= 0.00146977 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00146977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82810 -0.00212 0.00000 -0.00671 -0.00606 2.82204 R2 2.88040 0.00148 0.00000 -0.00382 -0.00270 2.87770 R3 2.12175 -0.00015 0.00000 -0.00021 -0.00021 2.12155 R4 2.12697 -0.00026 0.00000 0.00074 0.00074 2.12771 R5 2.08421 -0.00125 0.00000 -0.00500 -0.00293 2.08128 R6 2.63175 0.00268 0.00000 0.00779 0.00795 2.63969 R7 4.08723 0.00182 0.00000 0.00597 0.00277 4.09001 R8 2.80781 0.00409 0.00000 0.00378 0.00403 2.81184 R9 2.08994 -0.00130 0.00000 -0.00422 -0.00230 2.08764 R10 2.61894 0.00572 0.00000 -0.00268 -0.00205 2.61690 R11 4.08694 0.00029 0.00000 0.00533 0.00261 4.08955 R12 2.11951 0.00003 0.00000 0.00094 0.00094 2.12046 R13 2.13001 -0.00018 0.00000 -0.00096 -0.00096 2.12905 R14 4.84027 -0.00013 0.00000 -0.00702 -0.00589 4.83438 R15 4.86442 0.00083 0.00000 -0.01426 -0.01311 4.85131 R16 2.08194 -0.00008 0.00000 -0.00151 -0.00151 2.08043 R17 2.62059 0.01286 0.00000 0.01636 0.01718 2.63777 R18 2.08150 0.00048 0.00000 -0.00254 -0.00254 2.07897 R19 2.66255 0.00186 0.00000 -0.00019 0.00014 2.66269 R20 2.66215 0.00110 0.00000 -0.00004 0.00000 2.66216 R21 2.30672 -0.00012 0.00000 -0.00014 -0.00014 2.30659 R22 2.81147 0.00067 0.00000 0.00185 0.00201 2.81348 R23 2.30622 0.00012 0.00000 0.00040 0.00040 2.30662 R24 2.81979 0.00042 0.00000 -0.00403 -0.00433 2.81547 R25 2.06423 0.00013 0.00000 0.00138 0.00138 2.06561 R26 2.64738 0.00667 0.00000 0.00996 0.00779 2.65517 R27 2.06721 -0.00001 0.00000 -0.00112 -0.00112 2.06609 A1 1.97739 0.00128 0.00000 0.00569 0.00569 1.98308 A2 1.92416 -0.00028 0.00000 -0.00326 -0.00331 1.92086 A3 1.88195 -0.00061 0.00000 -0.00446 -0.00442 1.87753 A4 1.91183 -0.00058 0.00000 0.00502 0.00417 1.91600 A5 1.91124 -0.00004 0.00000 -0.00658 -0.00568 1.90556 A6 1.85288 0.00016 0.00000 0.00320 0.00320 1.85608 A7 2.04672 -0.00101 0.00000 -0.01350 -0.01232 2.03440 A8 2.08378 0.00169 0.00000 0.00382 0.00413 2.08791 A9 1.61511 -0.00091 0.00000 0.03429 0.03270 1.64781 A10 2.08149 -0.00058 0.00000 0.01344 0.01241 2.09390 A11 1.72438 0.00074 0.00000 -0.03365 -0.03463 1.68975 A12 2.01033 0.00203 0.00000 0.01049 0.00979 2.02012 A13 2.09732 -0.00174 0.00000 0.00155 0.00180 2.09912 A14 1.70726 -0.00147 0.00000 -0.02979 -0.03098 1.67628 A15 2.10679 -0.00019 0.00000 -0.01018 -0.00931 2.09748 A16 1.64465 0.00090 0.00000 0.02876 0.02764 1.67228 A17 1.97946 0.00173 0.00000 0.00047 -0.00006 1.97940 A18 1.92994 -0.00112 0.00000 -0.00570 -0.00641 1.92353 A19 1.89783 -0.00034 0.00000 0.00345 0.00449 1.90231 A20 1.92147 -0.00034 0.00000 0.00159 0.00185 1.92332 A21 1.86865 -0.00028 0.00000 0.00357 0.00364 1.87228 A22 1.86156 0.00030 0.00000 -0.00326 -0.00334 1.85822 A23 2.15692 -0.00487 0.00000 -0.01846 -0.01852 2.13840 A24 2.05399 -0.00112 0.00000 0.00443 0.00445 2.05844 A25 2.05840 0.00598 0.00000 0.01566 0.01546 2.07386 A26 2.07776 -0.00181 0.00000 -0.00797 -0.00844 2.06932 A27 2.06966 0.00388 0.00000 0.02495 0.02527 2.09492 A28 2.11977 -0.00201 0.00000 -0.01534 -0.01541 2.10436 A29 1.88080 0.00193 0.00000 0.00222 0.00193 1.88273 A30 2.02973 0.00028 0.00000 -0.00143 -0.00134 2.02840 A31 1.90137 -0.00063 0.00000 0.00149 0.00133 1.90270 A32 2.35207 0.00035 0.00000 -0.00007 0.00000 2.35207 A33 2.02771 0.00049 0.00000 0.00013 0.00056 2.02827 A34 1.90342 -0.00070 0.00000 0.00020 -0.00062 1.90280 A35 2.35199 0.00022 0.00000 -0.00034 0.00006 2.35205 A36 1.69427 -0.00023 0.00000 0.04437 0.04530 1.73957 A37 1.57857 -0.00009 0.00000 -0.02736 -0.02626 1.55231 A38 1.86037 0.00071 0.00000 0.01414 0.01086 1.87123 A39 1.46452 0.00078 0.00000 0.08381 0.08515 1.54967 A40 1.37548 -0.00029 0.00000 -0.06995 -0.06790 1.30757 A41 2.28806 0.00053 0.00000 0.02861 0.02074 2.30880 A42 2.09647 0.00131 0.00000 0.00291 0.00248 2.09895 A43 1.87234 -0.00061 0.00000 -0.00287 -0.00365 1.86869 A44 2.21734 -0.00081 0.00000 -0.01111 -0.00982 2.20751 A45 1.79529 0.00001 0.00000 -0.04030 -0.03899 1.75630 A46 1.88189 0.00003 0.00000 0.00499 0.00155 1.88345 A47 1.52252 0.00008 0.00000 0.00702 0.00829 1.53082 A48 1.67427 0.00014 0.00000 -0.08380 -0.08172 1.59254 A49 2.31685 -0.00027 0.00000 0.01632 0.00854 2.32539 A50 1.20796 0.00050 0.00000 0.04740 0.05023 1.25819 A51 1.86418 0.00004 0.00000 0.00240 0.00332 1.86751 A52 2.08534 0.00077 0.00000 0.01553 0.01473 2.10007 A53 2.21009 -0.00085 0.00000 -0.00455 -0.00457 2.20551 D1 -3.00078 0.00116 0.00000 0.01246 0.01398 -2.98680 D2 0.53977 0.00104 0.00000 -0.00063 -0.00016 0.53961 D3 -1.23313 0.00044 0.00000 0.01772 0.02013 -1.21300 D4 -0.85126 0.00111 0.00000 0.02068 0.02105 -0.83022 D5 2.68928 0.00099 0.00000 0.00758 0.00691 2.69619 D6 0.91638 0.00039 0.00000 0.02594 0.02720 0.94358 D7 1.16434 0.00081 0.00000 0.02025 0.02063 1.18497 D8 -1.57830 0.00069 0.00000 0.00715 0.00649 -1.57181 D9 2.93198 0.00009 0.00000 0.02551 0.02678 2.95877 D10 0.02973 0.00016 0.00000 -0.00730 -0.00743 0.02230 D11 2.19786 0.00013 0.00000 -0.00929 -0.01001 2.18786 D12 -2.04697 -0.00034 0.00000 -0.01444 -0.01506 -2.06203 D13 -2.12657 0.00005 0.00000 -0.01089 -0.01036 -2.13693 D14 0.04157 0.00002 0.00000 -0.01288 -0.01294 0.02863 D15 2.07992 -0.00045 0.00000 -0.01804 -0.01799 2.06193 D16 2.13125 0.00020 0.00000 -0.01386 -0.01333 2.11792 D17 -1.98380 0.00017 0.00000 -0.01585 -0.01590 -1.99970 D18 0.05456 -0.00030 0.00000 -0.02100 -0.02096 0.03360 D19 -0.59127 0.00002 0.00000 0.01004 0.00981 -0.58146 D20 2.73871 -0.00009 0.00000 0.00215 0.00300 2.74171 D21 2.95724 -0.00002 0.00000 0.00290 0.00091 2.95815 D22 0.00404 -0.00013 0.00000 -0.00500 -0.00591 -0.00186 D23 1.11862 -0.00021 0.00000 0.03125 0.02848 1.14710 D24 -1.83458 -0.00032 0.00000 0.02335 0.02167 -1.81292 D25 -3.08748 -0.00101 0.00000 -0.11072 -0.11056 3.08515 D26 -0.98542 0.00028 0.00000 -0.10821 -0.10880 -1.09422 D27 1.26813 -0.00045 0.00000 -0.12725 -0.12687 1.14127 D28 1.09671 -0.00266 0.00000 -0.11689 -0.11591 0.98080 D29 -3.08442 -0.00137 0.00000 -0.11438 -0.11416 3.08461 D30 -0.83086 -0.00209 0.00000 -0.13342 -0.13222 -0.96308 D31 2.93435 -0.00012 0.00000 0.00894 0.00724 2.94159 D32 0.76162 0.00034 0.00000 0.01487 0.01430 0.77592 D33 -1.25546 0.00031 0.00000 0.01593 0.01528 -1.24017 D34 -0.59423 0.00018 0.00000 0.01171 0.01143 -0.58280 D35 -2.76696 0.00063 0.00000 0.01764 0.01849 -2.74847 D36 1.49915 0.00060 0.00000 0.01871 0.01947 1.51862 D37 1.14330 -0.00007 0.00000 0.02780 0.02545 1.16874 D38 -1.02943 0.00039 0.00000 0.03373 0.03250 -0.99693 D39 -3.04651 0.00036 0.00000 0.03479 0.03349 -3.01303 D40 -2.72554 -0.00046 0.00000 0.00626 0.00544 -2.72009 D41 0.59830 -0.00102 0.00000 -0.00613 -0.00551 0.59279 D42 0.00756 0.00032 0.00000 0.01396 0.01420 0.02176 D43 -2.95180 -0.00024 0.00000 0.00157 0.00325 -2.94855 D44 1.78470 0.00106 0.00000 0.02339 0.02460 1.80930 D45 -1.17466 0.00050 0.00000 0.01100 0.01365 -1.16100 D46 -2.90884 0.00191 0.00000 -0.11286 -0.11214 -3.02098 D47 -0.94281 0.00197 0.00000 -0.12616 -0.12481 -1.06762 D48 1.28645 0.00110 0.00000 -0.12749 -0.12630 1.16015 D49 -0.79261 0.00007 0.00000 -0.11042 -0.11036 -0.90297 D50 1.17342 0.00013 0.00000 -0.12372 -0.12303 1.05039 D51 -2.88050 -0.00074 0.00000 -0.12505 -0.12452 -3.00503 D52 0.01147 -0.00064 0.00000 -0.00610 -0.00630 0.00517 D53 2.95907 0.00013 0.00000 0.00655 0.00510 2.96417 D54 -2.95838 -0.00006 0.00000 -0.01420 -0.01325 -2.97163 D55 -0.01078 0.00071 0.00000 -0.00154 -0.00185 -0.01263 D56 3.08989 -0.00040 0.00000 0.02032 0.02255 3.11244 D57 -0.04637 0.00015 0.00000 0.02224 0.02387 -0.02250 D58 -3.12353 -0.00010 0.00000 0.00547 0.00352 -3.12001 D59 0.00703 0.00004 0.00000 0.00550 0.00400 0.01103 D60 -1.84751 -0.00098 0.00000 -0.07449 -0.07248 -1.91999 D61 -2.22030 -0.00118 0.00000 -0.09996 -0.09649 -2.31679 D62 2.78374 -0.00096 0.00000 -0.06929 -0.06912 2.71462 D63 0.07013 -0.00045 0.00000 -0.04332 -0.04425 0.02588 D64 1.30081 -0.00028 0.00000 -0.07207 -0.07080 1.23001 D65 0.92802 -0.00048 0.00000 -0.09754 -0.09481 0.83321 D66 -0.35113 -0.00026 0.00000 -0.06687 -0.06744 -0.41857 D67 -3.06474 0.00025 0.00000 -0.04090 -0.04257 -3.10731 D68 2.01598 -0.00026 0.00000 -0.04339 -0.04515 1.97083 D69 2.44713 -0.00053 0.00000 -0.06018 -0.06281 2.38433 D70 0.03696 -0.00032 0.00000 -0.03260 -0.03173 0.00523 D71 -2.62412 0.00004 0.00000 -0.05443 -0.05475 -2.67887 D72 -1.13956 -0.00008 0.00000 -0.04336 -0.04454 -1.18410 D73 -0.70841 -0.00035 0.00000 -0.06014 -0.06220 -0.77061 D74 -3.11858 -0.00014 0.00000 -0.03256 -0.03112 3.13348 D75 0.50353 0.00022 0.00000 -0.05439 -0.05414 0.44939 D76 -0.18243 0.00014 0.00000 0.14125 0.14058 -0.04186 D77 -0.27424 0.00013 0.00000 0.21437 0.21435 -0.05989 D78 1.73678 0.00018 0.00000 0.09865 0.09845 1.83523 D79 -1.93003 0.00040 0.00000 0.12996 0.13043 -1.79960 D80 -0.28748 0.00110 0.00000 0.21359 0.21482 -0.07266 D81 -0.37929 0.00109 0.00000 0.28671 0.28859 -0.09070 D82 1.63173 0.00114 0.00000 0.17099 0.17269 1.80442 D83 -2.03508 0.00136 0.00000 0.20231 0.20467 -1.83041 D84 -1.98249 0.00036 0.00000 0.08743 0.08701 -1.89548 D85 -2.07429 0.00034 0.00000 0.16055 0.16078 -1.91351 D86 -0.06327 0.00040 0.00000 0.04483 0.04488 -0.01839 D87 2.55310 0.00061 0.00000 0.07614 0.07686 2.62996 D88 1.62563 0.00022 0.00000 0.11102 0.10980 1.73542 D89 1.53382 0.00021 0.00000 0.18415 0.18357 1.71739 D90 -2.73834 0.00026 0.00000 0.06842 0.06767 -2.67068 D91 -0.12197 0.00048 0.00000 0.09974 0.09965 -0.02233 Item Value Threshold Converged? Maximum Force 0.012856 0.000450 NO RMS Force 0.001623 0.000300 NO Maximum Displacement 0.326545 0.001800 NO RMS Displacement 0.074396 0.001200 NO Predicted change in Energy=-2.813148D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.319363 -0.762776 0.104848 2 6 0 0.090178 -0.848693 0.590573 3 6 0 -0.918284 1.669370 0.612198 4 6 0 -1.889676 0.648920 0.133541 5 1 0 -1.394892 -1.181980 -0.933881 6 1 0 -1.946447 -1.428498 0.761592 7 1 0 -2.279114 0.930353 -0.880478 8 1 0 -2.772630 0.673562 0.832906 9 1 0 -1.217227 2.722659 0.465048 10 1 0 0.601271 -1.814228 0.450810 11 6 0 0.022577 1.340631 1.573649 12 1 0 0.486112 2.093309 2.229873 13 6 0 0.540144 0.044306 1.565926 14 1 0 1.403566 -0.217215 2.195547 15 8 0 2.687036 1.580727 -0.393771 16 6 0 2.348329 0.248970 -0.705341 17 8 0 3.242627 -0.574545 -0.596244 18 6 0 1.547949 2.379591 -0.614866 19 8 0 1.680816 3.575880 -0.412061 20 6 0 0.917983 0.195332 -1.115040 21 1 0 0.559089 -0.612472 -1.758048 22 6 0 0.427870 1.511523 -1.074891 23 1 0 -0.371762 1.924752 -1.695536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493357 0.000000 3 C 2.516665 2.712583 0.000000 4 C 1.522815 2.524192 1.487963 0.000000 5 H 1.122674 2.154177 3.278371 2.176326 0.000000 6 H 1.125936 2.124444 3.267449 2.171021 1.799893 7 H 2.181439 3.307951 2.150834 1.122098 2.290557 8 H 2.169128 3.251408 2.116353 1.126644 2.909077 9 H 3.505486 3.805210 1.104734 2.205103 4.151478 10 H 2.216772 1.101367 3.804018 3.517467 2.510334 11 C 2.895254 2.400864 1.384801 2.491803 3.828902 12 H 3.991577 3.391083 2.183786 3.482131 4.926970 13 C 2.498779 1.396864 2.382738 2.884668 3.390749 14 H 3.476061 2.167877 3.384846 3.980891 4.307605 15 O 4.668175 3.689808 3.744083 4.700278 4.958468 16 C 3.889987 2.825509 3.797921 4.338706 4.013920 17 O 4.619385 3.379590 4.879413 5.326349 4.689303 18 C 4.314387 3.741657 2.844715 3.920791 4.631077 19 O 5.300208 4.807520 3.382189 4.648998 5.689420 20 C 2.722465 2.164340 2.920277 3.106066 2.697999 21 H 2.649822 2.406595 3.606591 3.341507 2.195822 22 C 3.101135 2.908337 2.164096 2.752346 3.255350 23 H 3.370777 3.623766 2.385276 2.697653 3.358377 6 7 8 9 10 6 H 0.000000 7 H 2.893309 0.000000 8 H 2.259716 1.801440 0.000000 9 H 4.225139 2.480001 2.598730 0.000000 10 H 2.595427 4.195435 4.209312 4.887789 0.000000 11 C 3.493503 3.389520 2.967636 2.162431 3.398352 12 H 4.525076 4.321253 3.819241 2.532203 4.295017 13 C 2.999873 3.836429 3.450761 3.387309 2.168265 14 H 3.840054 4.933657 4.482285 4.301864 2.497646 15 O 5.644419 5.032148 5.668830 4.157505 4.073015 16 C 4.838480 4.680618 5.363833 4.494679 2.940354 17 O 5.431340 5.730195 6.307421 5.646964 3.099984 18 C 5.348549 4.100884 4.865592 2.988329 4.429445 19 O 6.291128 4.785318 5.459539 3.145784 5.564461 20 C 3.789925 3.288876 4.200455 3.666495 2.567202 21 H 3.645846 3.347512 4.412174 4.384125 2.514965 22 C 4.201639 2.775485 3.819040 2.558243 3.663120 23 H 4.445379 2.300247 3.704411 2.453485 4.419679 11 12 13 14 15 11 C 0.000000 12 H 1.100917 0.000000 13 C 1.395849 2.154566 0.000000 14 H 2.172734 2.486246 1.100142 0.000000 15 O 3.320802 3.462703 3.287878 3.403594 0.000000 16 C 3.434333 3.935089 2.910339 3.086269 1.409034 17 O 4.329557 4.764742 3.515875 3.362132 2.234922 18 C 2.862829 3.049917 3.350385 3.829186 1.408753 19 O 3.418937 3.256555 4.205422 4.611296 2.234603 20 C 3.056552 3.870048 2.711670 3.371346 2.359893 21 H 3.899059 4.819761 3.388292 4.062054 3.346570 22 C 2.684814 3.356088 3.023118 3.825739 2.360624 23 H 3.344288 4.021591 3.873601 4.783339 3.342034 16 17 18 19 20 16 C 0.000000 17 O 1.220594 0.000000 18 C 2.277793 3.405760 0.000000 19 O 3.405865 4.438379 1.220611 0.000000 20 C 1.488831 2.503164 2.327664 3.536128 0.000000 21 H 2.247588 2.924483 3.352186 4.540071 1.093074 22 C 2.327825 3.536049 1.489880 2.504154 1.405056 23 H 3.344791 4.529762 2.249448 2.930291 2.234125 21 22 23 21 H 0.000000 22 C 2.235012 0.000000 23 H 2.703313 1.093330 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 -2.379248 -0.833489 -0.484716 2 6 0 -1.261642 -1.362912 0.352413 3 6 0 -1.350274 1.345889 0.239942 4 6 0 -2.437850 0.687427 -0.533131 5 1 0 -2.307558 -1.244282 -1.527072 6 1 0 -3.342342 -1.227283 -0.054473 7 1 0 -2.425984 1.042123 -1.597628 8 1 0 -3.416411 1.030892 -0.092930 9 1 0 -1.234255 2.432085 0.075152 10 1 0 -1.079814 -2.447995 0.301997 11 6 0 -0.864453 0.761665 1.397670 12 1 0 -0.372481 1.343115 2.192590 13 6 0 -0.821186 -0.632190 1.458429 14 1 0 -0.294417 -1.140376 2.279754 15 8 0 2.153865 0.027213 0.223760 16 6 0 1.491668 -1.127965 -0.237150 17 8 0 2.000563 -2.196518 0.061293 18 6 0 1.445241 1.149325 -0.248787 19 8 0 1.905569 2.240816 0.045554 20 6 0 0.288855 -0.720205 -1.014062 21 1 0 -0.130100 -1.387803 -1.771426 22 6 0 0.268304 0.684540 -1.035258 23 1 0 -0.153108 1.314921 -1.822914 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2612744 0.8568503 0.6498014 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6568459825 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.511125943563E-01 A.U. after 15 cycles Convg = 0.6749D-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 0.001503008 -0.001098444 -0.000284194 2 6 -0.002031075 0.004488373 0.003805248 3 6 -0.005560724 0.007677281 -0.003163457 4 6 -0.000029554 -0.001690109 -0.000084473 5 1 0.000048256 -0.000265873 0.000154618 6 1 0.000159947 0.000196024 0.000180575 7 1 0.000431199 -0.000222933 -0.000237250 8 1 -0.000086924 0.000043817 -0.000249717 9 1 0.000531791 -0.000728472 0.000564415 10 1 -0.000046459 -0.000125667 -0.000447884 11 6 0.005634905 -0.002571093 0.006077542 12 1 -0.001592923 0.002162954 -0.001215748 13 6 0.000798607 -0.008803698 -0.003939914 14 1 0.000045210 0.000321996 0.000927787 15 8 0.000009556 0.000053697 -0.000405252 16 6 0.000404859 -0.000417991 0.001279678 17 8 -0.000099664 0.000023314 0.000014600 18 6 0.000190928 0.000746024 -0.000189901 19 8 -0.000071708 -0.000117401 -0.000008655 20 6 0.001360880 -0.001734446 -0.000925255 21 1 -0.000191544 0.000199105 0.000016800 22 6 -0.001272562 0.002228210 -0.001946599 23 1 -0.000136009 -0.000364669 0.000077035 ------------------------------------------------------------------- Cartesian Forces: Max 0.008803698 RMS 0.002235065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006317502 RMS 0.000874644 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 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04977 -0.00495 0.00200 0.00374 0.00555 Eigenvalues --- 0.00721 0.01018 0.01056 0.01501 0.01626 Eigenvalues --- 0.01840 0.01977 0.02322 0.02467 0.02633 Eigenvalues --- 0.02815 0.02984 0.03168 0.03268 0.03573 Eigenvalues --- 0.03721 0.03775 0.04094 0.04283 0.04593 Eigenvalues --- 0.05173 0.06173 0.06692 0.06879 0.07163 Eigenvalues --- 0.07223 0.08080 0.08634 0.09647 0.10098 Eigenvalues --- 0.11021 0.11832 0.15110 0.16092 0.19999 Eigenvalues --- 0.25540 0.25934 0.26233 0.27396 0.28849 Eigenvalues --- 0.30023 0.30665 0.31778 0.32007 0.32249 Eigenvalues --- 0.32269 0.32338 0.33469 0.35879 0.36981 Eigenvalues --- 0.37961 0.40256 0.40434 0.41498 0.45736 Eigenvalues --- 0.50216 1.10522 1.11308 Eigenvectors required to have negative eigenvalues: R11 R7 R14 R15 D40 1 -0.53829 -0.44873 -0.30292 -0.24568 0.16790 D20 R17 D44 D24 D32 1 -0.14407 -0.12398 0.11594 -0.10975 0.10839 RFO step: Lambda0=3.055333564D-05 Lambda=-5.90361100D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.709 Iteration 1 RMS(Cart)= 0.04267360 RMS(Int)= 0.00119607 Iteration 2 RMS(Cart)= 0.00133429 RMS(Int)= 0.00045507 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00045507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82204 -0.00122 0.00000 -0.01184 -0.01128 2.81075 R2 2.87770 0.00060 0.00000 0.00375 0.00409 2.88179 R3 2.12155 -0.00005 0.00000 -0.00086 -0.00086 2.12068 R4 2.12771 -0.00010 0.00000 0.00116 0.00116 2.12887 R5 2.08128 -0.00024 0.00000 0.00227 0.00198 2.08326 R6 2.63969 -0.00375 0.00000 -0.04195 -0.04239 2.59730 R7 4.09001 0.00097 0.00000 0.10233 0.10229 4.19230 R8 2.81184 0.00128 0.00000 0.00457 0.00429 2.81614 R9 2.08764 -0.00077 0.00000 -0.00579 -0.00595 2.08170 R10 2.61690 0.00632 0.00000 0.05508 0.05518 2.67208 R11 4.08955 0.00051 0.00000 -0.07328 -0.07358 4.01597 R12 2.12046 0.00001 0.00000 -0.00008 -0.00008 2.12038 R13 2.12905 -0.00009 0.00000 -0.00240 -0.00240 2.12665 R14 4.83438 0.00017 0.00000 -0.03695 -0.03675 4.79763 R15 4.85131 0.00047 0.00000 0.10641 0.10668 4.95799 R16 2.08043 0.00008 0.00000 -0.00332 -0.00332 2.07711 R17 2.63777 0.00382 0.00000 -0.01285 -0.01321 2.62456 R18 2.07897 0.00049 0.00000 0.00382 0.00382 2.08279 R19 2.66269 0.00048 0.00000 0.00331 0.00336 2.66605 R20 2.66216 0.00050 0.00000 -0.00282 -0.00283 2.65933 R21 2.30659 -0.00009 0.00000 -0.00024 -0.00024 2.30635 R22 2.81348 0.00037 0.00000 0.00042 0.00046 2.81394 R23 2.30662 -0.00012 0.00000 -0.00017 -0.00017 2.30645 R24 2.81547 0.00020 0.00000 0.00617 0.00612 2.82158 R25 2.06561 -0.00009 0.00000 -0.00277 -0.00277 2.06284 R26 2.65517 0.00228 0.00000 0.00349 0.00350 2.65867 R27 2.06609 -0.00008 0.00000 -0.00035 -0.00035 2.06575 A1 1.98308 0.00082 0.00000 -0.00174 -0.00166 1.98141 A2 1.92086 -0.00015 0.00000 0.00608 0.00612 1.92698 A3 1.87753 -0.00053 0.00000 -0.00115 -0.00124 1.87629 A4 1.91600 -0.00031 0.00000 0.00003 0.00007 1.91607 A5 1.90556 -0.00002 0.00000 -0.00089 -0.00098 1.90457 A6 1.85608 0.00015 0.00000 -0.00250 -0.00249 1.85359 A7 2.03440 -0.00066 0.00000 0.01668 0.01716 2.05155 A8 2.08791 0.00155 0.00000 0.01106 0.01092 2.09883 A9 1.64781 -0.00100 0.00000 -0.03741 -0.03718 1.61063 A10 2.09390 -0.00087 0.00000 -0.02592 -0.02635 2.06754 A11 1.68975 0.00113 0.00000 0.02531 0.02582 1.71557 A12 2.02012 0.00114 0.00000 0.02529 0.02504 2.04516 A13 2.09912 -0.00158 0.00000 -0.01936 -0.01902 2.08010 A14 1.67628 -0.00066 0.00000 -0.02498 -0.02542 1.65086 A15 2.09748 0.00058 0.00000 -0.01994 -0.02063 2.07685 A16 1.67228 0.00018 0.00000 0.04134 0.04161 1.71389 A17 1.97940 0.00014 0.00000 0.00297 0.00211 1.98151 A18 1.92353 0.00002 0.00000 -0.00495 -0.00474 1.91879 A19 1.90231 -0.00026 0.00000 -0.00132 -0.00108 1.90123 A20 1.92332 -0.00026 0.00000 -0.01077 -0.01059 1.91273 A21 1.87228 0.00027 0.00000 0.00415 0.00447 1.87675 A22 1.85822 0.00009 0.00000 0.01090 0.01080 1.86902 A23 2.13840 -0.00263 0.00000 -0.09511 -0.09568 2.04272 A24 2.05844 -0.00084 0.00000 0.00898 0.00923 2.06767 A25 2.07386 0.00343 0.00000 0.09060 0.09054 2.16441 A26 2.06932 0.00003 0.00000 -0.00467 -0.00528 2.06404 A27 2.09492 0.00071 0.00000 0.02657 0.02632 2.12124 A28 2.10436 -0.00071 0.00000 -0.01291 -0.01342 2.09094 A29 1.88273 0.00069 0.00000 0.00076 0.00058 1.88331 A30 2.02840 0.00020 0.00000 -0.00284 -0.00281 2.02558 A31 1.90270 -0.00031 0.00000 0.00076 0.00066 1.90335 A32 2.35207 0.00011 0.00000 0.00201 0.00204 2.35411 A33 2.02827 0.00015 0.00000 0.00221 0.00228 2.03054 A34 1.90280 -0.00017 0.00000 0.00069 0.00043 1.90324 A35 2.35205 0.00002 0.00000 -0.00272 -0.00265 2.34939 A36 1.73957 -0.00033 0.00000 -0.07417 -0.07396 1.66561 A37 1.55231 -0.00001 0.00000 0.07050 0.06972 1.62203 A38 1.87123 0.00035 0.00000 -0.00013 -0.00096 1.87026 A39 1.54967 0.00000 0.00000 -0.06511 -0.06563 1.48404 A40 1.30757 -0.00007 0.00000 0.06751 0.06698 1.37455 A41 2.30880 0.00028 0.00000 -0.01133 -0.01230 2.29650 A42 2.09895 0.00043 0.00000 -0.02047 -0.01918 2.07976 A43 1.86869 -0.00005 0.00000 0.00045 -0.00021 1.86848 A44 2.20751 -0.00037 0.00000 0.01494 0.01405 2.22157 A45 1.75630 0.00025 0.00000 -0.02780 -0.02844 1.72786 A46 1.88345 -0.00026 0.00000 -0.00263 -0.00262 1.88083 A47 1.53082 -0.00001 0.00000 0.05819 0.05844 1.58925 A48 1.59254 0.00022 0.00000 -0.03123 -0.03136 1.56118 A49 2.32539 -0.00045 0.00000 -0.00104 -0.00140 2.32399 A50 1.25819 0.00024 0.00000 0.05512 0.05499 1.31318 A51 1.86751 -0.00016 0.00000 -0.00146 -0.00130 1.86621 A52 2.10007 0.00016 0.00000 -0.01920 -0.01891 2.08116 A53 2.20551 0.00003 0.00000 0.00270 0.00150 2.20701 D1 -2.98680 0.00050 0.00000 0.04872 0.04857 -2.93823 D2 0.53961 0.00068 0.00000 0.04956 0.04962 0.58923 D3 -1.21300 -0.00033 0.00000 0.04022 0.03987 -1.17313 D4 -0.83022 0.00057 0.00000 0.05216 0.05216 -0.77806 D5 2.69619 0.00075 0.00000 0.05300 0.05321 2.74940 D6 0.94358 -0.00025 0.00000 0.04366 0.04346 0.98704 D7 1.18497 0.00037 0.00000 0.05175 0.05172 1.23669 D8 -1.57181 0.00055 0.00000 0.05259 0.05278 -1.51903 D9 2.95877 -0.00045 0.00000 0.04325 0.04303 3.00179 D10 0.02230 0.00039 0.00000 -0.04327 -0.04305 -0.02076 D11 2.18786 0.00017 0.00000 -0.05908 -0.05903 2.12883 D12 -2.06203 0.00014 0.00000 -0.04950 -0.04932 -2.11134 D13 -2.13693 0.00023 0.00000 -0.05000 -0.04992 -2.18685 D14 0.02863 0.00001 0.00000 -0.06581 -0.06590 -0.03726 D15 2.06193 -0.00003 0.00000 -0.05622 -0.05619 2.00575 D16 2.11792 0.00024 0.00000 -0.04650 -0.04641 2.07151 D17 -1.99970 0.00002 0.00000 -0.06231 -0.06238 -2.06208 D18 0.03360 -0.00002 0.00000 -0.05272 -0.05267 -0.01907 D19 -0.58146 -0.00004 0.00000 -0.01931 -0.01941 -0.60088 D20 2.74171 -0.00016 0.00000 -0.07328 -0.07414 2.66756 D21 2.95815 0.00008 0.00000 -0.02823 -0.02810 2.93006 D22 -0.00186 -0.00005 0.00000 -0.08220 -0.08283 -0.08469 D23 1.14710 -0.00021 0.00000 -0.04567 -0.04517 1.10193 D24 -1.81292 -0.00033 0.00000 -0.09964 -0.09990 -1.91282 D25 3.08515 0.00021 0.00000 -0.00729 -0.00675 3.07840 D26 -1.09422 0.00061 0.00000 -0.02081 -0.02194 -1.11616 D27 1.14127 0.00029 0.00000 0.02187 0.02185 1.16311 D28 0.98080 -0.00137 0.00000 -0.01573 -0.01464 0.96615 D29 3.08461 -0.00096 0.00000 -0.02924 -0.02984 3.05478 D30 -0.96308 -0.00128 0.00000 0.01344 0.01395 -0.94913 D31 2.94159 0.00012 0.00000 0.08729 0.08722 3.02882 D32 0.77592 0.00019 0.00000 0.09994 0.09998 0.87591 D33 -1.24017 0.00006 0.00000 0.09031 0.09025 -1.14992 D34 -0.58280 0.00067 0.00000 0.04473 0.04456 -0.53824 D35 -2.74847 0.00074 0.00000 0.05738 0.05732 -2.69115 D36 1.51862 0.00061 0.00000 0.04775 0.04759 1.56621 D37 1.16874 0.00014 0.00000 0.07396 0.07403 1.24278 D38 -0.99693 0.00021 0.00000 0.08661 0.08680 -0.91013 D39 -3.01303 0.00009 0.00000 0.07698 0.07707 -2.93596 D40 -2.72009 -0.00048 0.00000 0.02706 0.02529 -2.69481 D41 0.59279 -0.00057 0.00000 -0.01266 -0.01283 0.57996 D42 0.02176 0.00018 0.00000 -0.00755 -0.00817 0.01358 D43 -2.94855 0.00010 0.00000 -0.04727 -0.04629 -2.99483 D44 1.80930 0.00052 0.00000 0.03523 0.03439 1.84369 D45 -1.16100 0.00043 0.00000 -0.00449 -0.00372 -1.16472 D46 -3.02098 0.00085 0.00000 0.01076 0.01124 -3.00974 D47 -1.06762 0.00069 0.00000 -0.00351 -0.00278 -1.07040 D48 1.16015 0.00067 0.00000 0.02081 0.02169 1.18184 D49 -0.90297 -0.00086 0.00000 -0.00592 -0.00572 -0.90869 D50 1.05039 -0.00102 0.00000 -0.02020 -0.01974 1.03064 D51 -3.00503 -0.00103 0.00000 0.00413 0.00472 -3.00030 D52 0.00517 -0.00033 0.00000 -0.00536 -0.00481 0.00036 D53 2.96417 -0.00005 0.00000 0.05317 0.05321 3.01738 D54 -2.97163 0.00018 0.00000 -0.02517 -0.02644 -2.99807 D55 -0.01263 0.00046 0.00000 0.03336 0.03158 0.01895 D56 3.11244 -0.00007 0.00000 0.02541 0.02501 3.13745 D57 -0.02250 0.00014 0.00000 0.03414 0.03386 0.01136 D58 -3.12001 -0.00021 0.00000 -0.02650 -0.02631 3.13687 D59 0.01103 -0.00010 0.00000 -0.01165 -0.01142 -0.00039 D60 -1.91999 -0.00037 0.00000 -0.01518 -0.01530 -1.93529 D61 -2.31679 -0.00043 0.00000 -0.00596 -0.00687 -2.32366 D62 2.71462 -0.00025 0.00000 -0.04939 -0.04973 2.66489 D63 0.02588 -0.00014 0.00000 -0.04463 -0.04436 -0.01848 D64 1.23001 -0.00010 0.00000 -0.00412 -0.00405 1.22596 D65 0.83321 -0.00016 0.00000 0.00510 0.00438 0.83759 D66 -0.41857 0.00001 0.00000 -0.03834 -0.03848 -0.45704 D67 -3.10731 0.00013 0.00000 -0.03357 -0.03311 -3.14042 D68 1.97083 -0.00022 0.00000 -0.03117 -0.03110 1.93973 D69 2.38433 -0.00043 0.00000 -0.03261 -0.03235 2.35198 D70 0.00523 0.00002 0.00000 -0.01642 -0.01646 -0.01123 D71 -2.67887 -0.00005 0.00000 0.01657 0.01650 -2.66237 D72 -1.18410 -0.00008 0.00000 -0.01235 -0.01230 -1.19641 D73 -0.77061 -0.00029 0.00000 -0.01380 -0.01355 -0.78416 D74 3.13348 0.00016 0.00000 0.00240 0.00234 3.13582 D75 0.44939 0.00009 0.00000 0.03538 0.03530 0.48468 D76 -0.04186 -0.00028 0.00000 -0.01392 -0.01344 -0.05530 D77 -0.05989 -0.00006 0.00000 0.00239 0.00214 -0.05775 D78 1.83523 -0.00018 0.00000 -0.04716 -0.04719 1.78804 D79 -1.79960 -0.00007 0.00000 -0.09028 -0.09027 -1.88988 D80 -0.07266 0.00007 0.00000 -0.03150 -0.03070 -0.10337 D81 -0.09070 0.00030 0.00000 -0.01520 -0.01512 -0.10582 D82 1.80442 0.00017 0.00000 -0.06474 -0.06446 1.73996 D83 -1.83041 0.00028 0.00000 -0.10786 -0.10753 -1.93795 D84 -1.89548 -0.00003 0.00000 0.06933 0.06970 -1.82578 D85 -1.91351 0.00019 0.00000 0.08564 0.08528 -1.82824 D86 -0.01839 0.00007 0.00000 0.03609 0.03594 0.01755 D87 2.62996 0.00018 0.00000 -0.00703 -0.00713 2.62283 D88 1.73542 -0.00018 0.00000 0.08679 0.08734 1.82276 D89 1.71739 0.00004 0.00000 0.10310 0.10292 1.82031 D90 -2.67068 -0.00009 0.00000 0.05355 0.05359 -2.61709 D91 -0.02233 0.00002 0.00000 0.01043 0.01051 -0.01182 Item Value Threshold Converged? Maximum Force 0.006318 0.000450 NO RMS Force 0.000875 0.000300 NO Maximum Displacement 0.189173 0.001800 NO RMS Displacement 0.042759 0.001200 NO Predicted change in Energy=-2.297793D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300171 -0.771699 0.132788 2 6 0 0.103978 -0.858789 0.615591 3 6 0 -0.879020 1.670736 0.599956 4 6 0 -1.848431 0.651112 0.108618 5 1 0 -1.392713 -1.231768 -0.886596 6 1 0 -1.934334 -1.399967 0.819975 7 1 0 -2.179008 0.916186 -0.930356 8 1 0 -2.758540 0.702979 0.768527 9 1 0 -1.171064 2.728797 0.506621 10 1 0 0.632190 -1.816478 0.477227 11 6 0 0.065574 1.304884 1.586514 12 1 0 0.455213 2.108266 2.227541 13 6 0 0.559096 0.006681 1.581453 14 1 0 1.380103 -0.269896 2.262787 15 8 0 2.643697 1.579780 -0.395767 16 6 0 2.292578 0.249085 -0.706176 17 8 0 3.172969 -0.584398 -0.565601 18 6 0 1.514771 2.389045 -0.621577 19 8 0 1.648377 3.580688 -0.393980 20 6 0 0.876581 0.214495 -1.165629 21 1 0 0.558241 -0.574964 -1.849022 22 6 0 0.389071 1.532597 -1.099797 23 1 0 -0.383008 1.972105 -1.736742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487386 0.000000 3 C 2.522123 2.713858 0.000000 4 C 1.524980 2.519668 1.490236 0.000000 5 H 1.122217 2.153083 3.301250 2.177927 0.000000 6 H 1.126548 2.118812 3.254429 2.172633 1.798341 7 H 2.179814 3.279103 2.145034 1.122057 2.287768 8 H 2.169258 3.264432 2.120746 1.125375 2.889318 9 H 3.522767 3.808987 1.101587 2.221262 4.204314 10 H 2.223560 1.102416 3.802562 3.518288 2.510404 11 C 2.879371 2.371845 1.414002 2.504997 3.831120 12 H 3.970336 3.394874 2.149568 3.452522 4.926308 13 C 2.482212 1.374431 2.408441 2.894947 3.381506 14 H 3.460140 2.165304 3.410966 3.989000 4.304918 15 O 4.622003 3.663282 3.661867 4.614763 4.943513 16 C 3.828016 2.786471 3.712964 4.239512 3.975783 17 O 4.531204 3.299880 4.781502 5.214931 4.622508 18 C 4.299217 3.750912 2.781788 3.855479 4.651235 19 O 5.283436 4.807636 3.320175 4.589410 5.714074 20 C 2.719690 2.218468 2.884451 3.039741 2.705408 21 H 2.723962 2.522147 3.620273 3.335818 2.272417 22 C 3.111685 2.956782 2.125158 2.691411 3.295744 23 H 3.444530 3.712760 2.407698 2.701451 3.465120 6 7 8 9 10 6 H 0.000000 7 H 2.913433 0.000000 8 H 2.259279 1.807628 0.000000 9 H 4.210399 2.523175 2.587008 0.000000 10 H 2.622594 4.165522 4.234331 4.890001 0.000000 11 C 3.450135 3.394683 3.001169 2.173240 3.360725 12 H 4.472010 4.281646 3.798916 2.447734 4.300993 13 C 2.962380 3.825389 3.486027 3.399799 2.132737 14 H 3.787381 4.926481 4.506402 4.311001 2.477804 15 O 5.596006 4.897410 5.595401 4.084966 4.042629 16 C 4.786992 4.526628 5.281530 4.429070 2.902393 17 O 5.354392 5.570319 6.214502 5.567544 3.010161 18 C 5.322688 3.988566 4.799624 2.932912 4.435397 19 O 6.254313 4.694267 5.390134 3.079943 5.560670 20 C 3.801362 3.143938 4.146526 3.648422 2.623653 21 H 3.743942 3.249617 4.414265 4.410712 2.637851 22 C 4.205195 2.646450 3.753179 2.538797 3.709773 23 H 4.507137 2.234019 3.678343 2.495254 4.503959 11 12 13 14 15 11 C 0.000000 12 H 1.099162 0.000000 13 C 1.388856 2.201110 0.000000 14 H 2.159922 2.551924 1.102163 0.000000 15 O 3.263698 3.456950 3.275607 3.476475 0.000000 16 C 3.366109 3.929269 2.880445 3.149078 1.410811 17 O 4.225742 4.736907 3.433882 3.363489 2.234422 18 C 2.855038 3.052699 3.382648 3.925258 1.407257 19 O 3.406891 3.234816 4.226393 4.685870 2.234793 20 C 3.069360 3.908647 2.773164 3.498886 2.362073 21 H 3.947082 4.881465 3.479434 4.204223 3.332265 22 C 2.715285 3.377417 3.089729 3.941839 2.362461 23 H 3.419128 4.054219 3.969995 4.912367 3.333627 16 17 18 19 20 16 C 0.000000 17 O 1.220469 0.000000 18 C 2.278501 3.405014 0.000000 19 O 3.407644 4.438669 1.220519 0.000000 20 C 1.489074 2.504329 2.330653 3.538696 0.000000 21 H 2.234519 2.912740 3.347673 4.535966 1.091609 22 C 2.329309 3.537955 1.493117 2.505735 1.406909 23 H 3.345089 4.533459 2.240311 2.918402 2.236498 21 22 23 21 H 0.000000 22 C 2.243161 0.000000 23 H 2.717741 1.093147 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 2.391815 0.740460 -0.481337 2 6 0 1.307555 1.330157 0.348696 3 6 0 1.245072 -1.381400 0.256084 4 6 0 2.348337 -0.782486 -0.546980 5 1 0 2.365616 1.166273 -1.519301 6 1 0 3.374272 1.062700 -0.034069 7 1 0 2.261211 -1.117132 -1.614423 8 1 0 3.318047 -1.192908 -0.149884 9 1 0 1.089393 -2.468160 0.165458 10 1 0 1.153182 2.419930 0.286378 11 6 0 0.809306 -0.721989 1.428554 12 1 0 0.341811 -1.342280 2.206271 13 6 0 0.847558 0.665970 1.460594 14 1 0 0.405524 1.206603 2.313286 15 8 0 -2.123841 0.053439 0.225606 16 6 0 -1.406171 1.165845 -0.262135 17 8 0 -1.843259 2.262892 0.046065 18 6 0 -1.480177 -1.111257 -0.232163 19 8 0 -1.975876 -2.173360 0.108255 20 6 0 -0.260186 0.683718 -1.081655 21 1 0 0.127258 1.319180 -1.880207 22 6 0 -0.294542 -0.722464 -1.052230 23 1 0 0.056084 -1.397294 -1.837492 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2473954 0.8756499 0.6642964 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6348377440 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.489724663314E-01 A.U. after 18 cycles Convg = 0.6862D-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 -0.002360190 0.000151051 -0.001851059 2 6 -0.004047336 -0.014466407 -0.016957883 3 6 0.012284875 -0.008118655 0.009689715 4 6 0.000130845 -0.000193288 0.000771095 5 1 0.000447246 -0.000065907 -0.000132356 6 1 0.000097794 0.000230876 0.000191562 7 1 -0.001248352 -0.000485850 0.000059448 8 1 -0.000515990 0.000038930 -0.000465613 9 1 -0.000423099 -0.000341127 -0.001033883 10 1 -0.001630637 -0.001367397 -0.002987263 11 6 -0.019053347 0.016466463 -0.012237434 12 1 0.004449024 -0.003217177 0.002504262 13 6 0.008575825 0.012395705 0.016501128 14 1 0.001345518 -0.000095875 -0.001650569 15 8 -0.000527790 -0.000109093 0.000457476 16 6 0.000032844 0.001401668 -0.002254147 17 8 0.000440823 -0.000579132 0.000248694 18 6 0.000589514 -0.001006299 0.001297586 19 8 0.000075427 0.000426461 -0.000675613 20 6 0.005867608 -0.002304500 0.004314078 21 1 -0.003687717 -0.000651631 0.002921016 22 6 0.000701809 0.002900312 0.001136001 23 1 -0.001544695 -0.001009128 0.000153759 ------------------------------------------------------------------- Cartesian Forces: Max 0.019053347 RMS 0.005750575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019256477 RMS 0.002245986 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05028 -0.00295 0.00208 0.00555 0.00696 Eigenvalues --- 0.00889 0.01015 0.01376 0.01504 0.01657 Eigenvalues --- 0.01856 0.02021 0.02334 0.02479 0.02642 Eigenvalues --- 0.02845 0.03040 0.03186 0.03280 0.03582 Eigenvalues --- 0.03733 0.03788 0.04118 0.04423 0.04920 Eigenvalues --- 0.05171 0.06175 0.06735 0.06915 0.07185 Eigenvalues --- 0.07229 0.08107 0.09650 0.09759 0.10261 Eigenvalues --- 0.11050 0.11824 0.15109 0.16085 0.20012 Eigenvalues --- 0.25548 0.25933 0.26240 0.27444 0.28857 Eigenvalues --- 0.30201 0.30668 0.31828 0.32024 0.32249 Eigenvalues --- 0.32267 0.32338 0.33485 0.36230 0.36980 Eigenvalues --- 0.38003 0.40294 0.40444 0.43073 0.45733 Eigenvalues --- 0.50225 1.10522 1.11310 Eigenvectors required to have negative eigenvalues: R11 R7 R14 R15 D40 1 0.54603 0.43235 0.30755 0.23013 -0.16424 D20 D32 D24 R17 D33 1 0.15479 -0.12537 0.12468 0.12226 -0.12160 RFO step: Lambda0=7.945024895D-05 Lambda=-5.13204309D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05902437 RMS(Int)= 0.00271060 Iteration 2 RMS(Cart)= 0.00306027 RMS(Int)= 0.00067772 Iteration 3 RMS(Cart)= 0.00000261 RMS(Int)= 0.00067772 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81075 0.00073 0.00000 0.00633 0.00630 2.81705 R2 2.88179 0.00048 0.00000 -0.00466 -0.00502 2.87678 R3 2.12068 0.00011 0.00000 -0.00048 -0.00048 2.12021 R4 2.12887 -0.00007 0.00000 0.00236 0.00236 2.13122 R5 2.08326 0.00156 0.00000 -0.00177 -0.00193 2.08134 R6 2.59730 0.01926 0.00000 0.07402 0.07406 2.67136 R7 4.19230 -0.00352 0.00000 -0.03266 -0.03364 4.15865 R8 2.81614 0.00340 0.00000 0.00037 0.00015 2.81629 R9 2.08170 -0.00039 0.00000 0.00341 0.00357 2.08527 R10 2.67208 -0.01334 0.00000 -0.06060 -0.06068 2.61140 R11 4.01597 -0.00018 0.00000 0.05589 0.05591 4.07188 R12 2.12038 0.00020 0.00000 0.00371 0.00371 2.12410 R13 2.12665 0.00015 0.00000 -0.00285 -0.00285 2.12380 R14 4.79763 -0.00003 0.00000 0.04749 0.04772 4.84536 R15 4.95799 -0.00192 0.00000 -0.05186 -0.05108 4.90691 R16 2.07711 0.00069 0.00000 0.00165 0.00165 2.07876 R17 2.62456 0.00466 0.00000 0.04788 0.04781 2.67237 R18 2.08279 0.00001 0.00000 -0.00547 -0.00547 2.07731 R19 2.66605 0.00034 0.00000 -0.00189 -0.00159 2.66446 R20 2.65933 -0.00004 0.00000 -0.00006 0.00020 2.65953 R21 2.30635 0.00074 0.00000 0.00119 0.00119 2.30755 R22 2.81394 -0.00017 0.00000 -0.00550 -0.00556 2.80838 R23 2.30645 0.00030 0.00000 0.00022 0.00022 2.30667 R24 2.82158 -0.00013 0.00000 -0.00268 -0.00283 2.81876 R25 2.06284 -0.00028 0.00000 -0.00255 -0.00255 2.06029 R26 2.65867 0.00131 0.00000 0.01067 0.01069 2.66936 R27 2.06575 0.00060 0.00000 0.00075 0.00075 2.06650 A1 1.98141 -0.00121 0.00000 0.01778 0.01417 1.99558 A2 1.92698 -0.00047 0.00000 -0.00246 -0.00154 1.92544 A3 1.87629 0.00092 0.00000 -0.01032 -0.00920 1.86709 A4 1.91607 0.00099 0.00000 0.00777 0.00850 1.92457 A5 1.90457 -0.00012 0.00000 -0.01747 -0.01608 1.88849 A6 1.85359 -0.00003 0.00000 0.00306 0.00255 1.85614 A7 2.05155 -0.00008 0.00000 -0.00476 -0.00421 2.04735 A8 2.09883 -0.00239 0.00000 -0.04153 -0.04170 2.05713 A9 1.61063 0.00200 0.00000 0.04547 0.04392 1.65455 A10 2.06754 0.00266 0.00000 0.04537 0.04522 2.11276 A11 1.71557 -0.00284 0.00000 -0.03315 -0.03209 1.68348 A12 2.04516 -0.00149 0.00000 -0.02337 -0.02336 2.02180 A13 2.08010 0.00312 0.00000 0.03961 0.03885 2.11895 A14 1.65086 -0.00081 0.00000 -0.00913 -0.00942 1.64144 A15 2.07685 -0.00167 0.00000 -0.00393 -0.00356 2.07329 A16 1.71389 0.00076 0.00000 -0.01642 -0.01623 1.69766 A17 1.98151 0.00189 0.00000 -0.00525 -0.00872 1.97279 A18 1.91879 -0.00191 0.00000 -0.01758 -0.01716 1.90163 A19 1.90123 0.00053 0.00000 0.02495 0.02650 1.92774 A20 1.91273 0.00070 0.00000 0.00036 0.00127 1.91400 A21 1.87675 -0.00110 0.00000 0.00715 0.00800 1.88475 A22 1.86902 -0.00020 0.00000 -0.00911 -0.00948 1.85954 A23 2.04272 0.00536 0.00000 0.09246 0.09246 2.13518 A24 2.06767 0.00135 0.00000 0.00208 0.00100 2.06867 A25 2.16441 -0.00676 0.00000 -0.09856 -0.09787 2.06654 A26 2.06404 -0.00275 0.00000 -0.00999 -0.01085 2.05320 A27 2.12124 0.00048 0.00000 -0.02110 -0.02058 2.10066 A28 2.09094 0.00221 0.00000 0.03097 0.03133 2.12227 A29 1.88331 0.00047 0.00000 0.00197 0.00216 1.88547 A30 2.02558 0.00002 0.00000 -0.00007 -0.00001 2.02557 A31 1.90335 0.00009 0.00000 -0.00041 -0.00062 1.90274 A32 2.35411 -0.00011 0.00000 0.00072 0.00077 2.35488 A33 2.03054 0.00044 0.00000 -0.00162 -0.00150 2.02904 A34 1.90324 -0.00046 0.00000 0.00104 0.00071 1.90395 A35 2.34939 0.00003 0.00000 0.00064 0.00076 2.35015 A36 1.66561 0.00133 0.00000 -0.02307 -0.02286 1.64275 A37 1.62203 -0.00144 0.00000 -0.04003 -0.03939 1.58264 A38 1.87026 0.00021 0.00000 0.03489 0.03445 1.90472 A39 1.48404 0.00127 0.00000 -0.02075 -0.02003 1.46401 A40 1.37455 -0.00147 0.00000 -0.03370 -0.03269 1.34186 A41 2.29650 0.00074 0.00000 0.04042 0.03985 2.33635 A42 2.07976 0.00115 0.00000 0.03508 0.03465 2.11442 A43 1.86848 -0.00056 0.00000 0.00143 0.00141 1.86989 A44 2.22157 -0.00043 0.00000 -0.01950 -0.01945 2.20212 A45 1.72786 -0.00079 0.00000 0.01708 0.01734 1.74520 A46 1.88083 0.00084 0.00000 -0.03202 -0.03235 1.84848 A47 1.58925 0.00016 0.00000 0.01833 0.01780 1.60705 A48 1.56118 0.00000 0.00000 0.03843 0.03898 1.60016 A49 2.32399 0.00073 0.00000 -0.03584 -0.03675 2.28724 A50 1.31318 -0.00001 0.00000 0.01013 0.00974 1.32292 A51 1.86621 0.00047 0.00000 -0.00378 -0.00353 1.86268 A52 2.08116 0.00112 0.00000 0.02098 0.02084 2.10200 A53 2.20701 -0.00168 0.00000 -0.01743 -0.01763 2.18938 D1 -2.93823 -0.00044 0.00000 0.10406 0.10469 -2.83354 D2 0.58923 -0.00158 0.00000 0.09634 0.09639 0.68562 D3 -1.17313 0.00090 0.00000 0.11407 0.11507 -1.05805 D4 -0.77806 -0.00040 0.00000 0.12552 0.12544 -0.65263 D5 2.74940 -0.00154 0.00000 0.11781 0.11714 2.86653 D6 0.98704 0.00094 0.00000 0.13554 0.13582 1.12286 D7 1.23669 -0.00017 0.00000 0.12206 0.12253 1.35922 D8 -1.51903 -0.00131 0.00000 0.11435 0.11423 -1.40481 D9 3.00179 0.00117 0.00000 0.13208 0.13291 3.13471 D10 -0.02076 -0.00099 0.00000 -0.15541 -0.15537 -0.17613 D11 2.12883 -0.00016 0.00000 -0.17201 -0.17245 1.95638 D12 -2.11134 -0.00119 0.00000 -0.17850 -0.17857 -2.28991 D13 -2.18685 -0.00024 0.00000 -0.17112 -0.17065 -2.35750 D14 -0.03726 0.00058 0.00000 -0.18772 -0.18773 -0.22499 D15 2.00575 -0.00044 0.00000 -0.19421 -0.19384 1.81190 D16 2.07151 -0.00069 0.00000 -0.16921 -0.16924 1.90227 D17 -2.06208 0.00014 0.00000 -0.18581 -0.18632 -2.24840 D18 -0.01907 -0.00089 0.00000 -0.19230 -0.19244 -0.21151 D19 -0.60088 0.00060 0.00000 0.00262 0.00278 -0.59809 D20 2.66756 0.00095 0.00000 0.00139 0.00130 2.66887 D21 2.93006 0.00006 0.00000 0.00594 0.00582 2.93587 D22 -0.08469 0.00041 0.00000 0.00471 0.00434 -0.08035 D23 1.10193 0.00070 0.00000 0.02677 0.02646 1.12839 D24 -1.91282 0.00104 0.00000 0.02554 0.02498 -1.88784 D25 3.07840 -0.00099 0.00000 -0.00996 -0.01131 3.06709 D26 -1.11616 0.00013 0.00000 0.01734 0.01710 -1.09906 D27 1.16311 -0.00092 0.00000 -0.01052 -0.01128 1.15183 D28 0.96615 0.00144 0.00000 0.02800 0.02775 0.99390 D29 3.05478 0.00256 0.00000 0.05530 0.05615 3.11093 D30 -0.94913 0.00151 0.00000 0.02743 0.02777 -0.92136 D31 3.02882 -0.00139 0.00000 0.07482 0.07388 3.10270 D32 0.87591 -0.00078 0.00000 0.10118 0.10122 0.97713 D33 -1.14992 -0.00030 0.00000 0.10785 0.10738 -1.04254 D34 -0.53824 -0.00193 0.00000 0.10407 0.10348 -0.43476 D35 -2.69115 -0.00132 0.00000 0.13044 0.13082 -2.56033 D36 1.56621 -0.00084 0.00000 0.13711 0.13698 1.70319 D37 1.24278 -0.00090 0.00000 0.08757 0.08628 1.32905 D38 -0.91013 -0.00028 0.00000 0.11394 0.11362 -0.79652 D39 -2.93596 0.00020 0.00000 0.12061 0.11978 -2.81618 D40 -2.69481 -0.00053 0.00000 -0.05336 -0.05512 -2.74993 D41 0.57996 0.00031 0.00000 -0.01382 -0.01422 0.56574 D42 0.01358 -0.00101 0.00000 -0.02805 -0.02908 -0.01549 D43 -2.99483 -0.00016 0.00000 0.01150 0.01183 -2.98300 D44 1.84369 -0.00080 0.00000 -0.04263 -0.04319 1.80051 D45 -1.16472 0.00004 0.00000 -0.00308 -0.00228 -1.16701 D46 -3.00974 0.00007 0.00000 0.02744 0.02833 -2.98141 D47 -1.07040 0.00051 0.00000 0.02083 0.02169 -1.04872 D48 1.18184 -0.00101 0.00000 0.00062 0.00100 1.18284 D49 -0.90869 0.00323 0.00000 0.06320 0.06338 -0.84531 D50 1.03064 0.00367 0.00000 0.05659 0.05674 1.08738 D51 -3.00030 0.00216 0.00000 0.03638 0.03605 -2.96425 D52 0.00036 -0.00012 0.00000 -0.02995 -0.02959 -0.02923 D53 3.01738 -0.00058 0.00000 -0.03259 -0.03203 2.98535 D54 -2.99807 -0.00026 0.00000 -0.00379 -0.00561 -3.00367 D55 0.01895 -0.00072 0.00000 -0.00642 -0.00804 0.01091 D56 3.13745 -0.00039 0.00000 0.01184 0.01227 -3.13347 D57 0.01136 -0.00058 0.00000 -0.00098 -0.00074 0.01061 D58 3.13687 0.00090 0.00000 0.00504 0.00479 -3.14153 D59 -0.00039 0.00048 0.00000 -0.00765 -0.00792 -0.00831 D60 -1.93529 -0.00011 0.00000 -0.01950 -0.01923 -1.95453 D61 -2.32366 -0.00064 0.00000 -0.02634 -0.02620 -2.34986 D62 2.66489 0.00061 0.00000 0.03441 0.03551 2.70040 D63 -0.01848 0.00048 0.00000 0.00971 0.00955 -0.00893 D64 1.22596 -0.00035 0.00000 -0.03575 -0.03573 1.19022 D65 0.83759 -0.00088 0.00000 -0.04259 -0.04270 0.79489 D66 -0.45704 0.00037 0.00000 0.01817 0.01901 -0.43804 D67 -3.14042 0.00024 0.00000 -0.00653 -0.00694 3.13582 D68 1.93973 0.00055 0.00000 -0.01535 -0.01549 1.92424 D69 2.35198 0.00074 0.00000 -0.00993 -0.01029 2.34169 D70 -0.01123 -0.00019 0.00000 0.01383 0.01394 0.00271 D71 -2.66237 0.00053 0.00000 0.02060 0.02094 -2.64142 D72 -1.19641 0.00002 0.00000 -0.03132 -0.03150 -1.22791 D73 -0.78416 0.00022 0.00000 -0.02591 -0.02630 -0.81046 D74 3.13582 -0.00071 0.00000 -0.00214 -0.00207 3.13375 D75 0.48468 0.00000 0.00000 0.00463 0.00493 0.48962 D76 -0.05530 0.00154 0.00000 -0.03056 -0.03092 -0.08622 D77 -0.05775 0.00025 0.00000 -0.05828 -0.05796 -0.11571 D78 1.78804 0.00118 0.00000 -0.02590 -0.02586 1.76218 D79 -1.88988 0.00150 0.00000 -0.01880 -0.01894 -1.90882 D80 -0.10337 0.00177 0.00000 -0.02841 -0.02842 -0.13179 D81 -0.10582 0.00049 0.00000 -0.05613 -0.05546 -0.16128 D82 1.73996 0.00142 0.00000 -0.02375 -0.02336 1.71661 D83 -1.93795 0.00173 0.00000 -0.01665 -0.01644 -1.95439 D84 -1.82578 0.00019 0.00000 -0.01855 -0.01893 -1.84471 D85 -1.82824 -0.00109 0.00000 -0.04627 -0.04597 -1.87420 D86 0.01755 -0.00017 0.00000 -0.01389 -0.01387 0.00368 D87 2.62283 0.00015 0.00000 -0.00679 -0.00695 2.61587 D88 1.82276 -0.00050 0.00000 -0.06547 -0.06566 1.75710 D89 1.82031 -0.00178 0.00000 -0.09319 -0.09269 1.72761 D90 -2.61709 -0.00085 0.00000 -0.06081 -0.06059 -2.67768 D91 -0.01182 -0.00054 0.00000 -0.05372 -0.05368 -0.06549 Item Value Threshold Converged? Maximum Force 0.019256 0.000450 NO RMS Force 0.002246 0.000300 NO Maximum Displacement 0.283483 0.001800 NO RMS Displacement 0.058768 0.001200 NO Predicted change in Energy=-4.078057D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.309463 -0.789780 0.179565 2 6 0 0.124791 -0.874494 0.577035 3 6 0 -0.909025 1.652322 0.615008 4 6 0 -1.848009 0.630068 0.072469 5 1 0 -1.481027 -1.344036 -0.780732 6 1 0 -1.902850 -1.332960 0.969988 7 1 0 -2.070870 0.855666 -1.005894 8 1 0 -2.821173 0.723789 0.626764 9 1 0 -1.237024 2.702142 0.525801 10 1 0 0.646818 -1.825233 0.385569 11 6 0 0.033107 1.328506 1.572690 12 1 0 0.477764 2.082279 2.239156 13 6 0 0.593370 0.030160 1.557014 14 1 0 1.446018 -0.236966 2.197344 15 8 0 2.649325 1.564009 -0.367465 16 6 0 2.276924 0.245805 -0.701639 17 8 0 3.138176 -0.607754 -0.557527 18 6 0 1.537571 2.399116 -0.584893 19 8 0 1.696567 3.584415 -0.340483 20 6 0 0.865568 0.244508 -1.167099 21 1 0 0.493821 -0.530102 -1.838253 22 6 0 0.401802 1.576742 -1.093485 23 1 0 -0.356030 2.021274 -1.744576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490719 0.000000 3 C 2.512733 2.730388 0.000000 4 C 1.522324 2.531844 1.490316 0.000000 5 H 1.121965 2.154682 3.354615 2.181677 0.000000 6 H 1.127795 2.115640 3.166324 2.159173 1.800855 7 H 2.166229 3.212483 2.147526 1.124023 2.288515 8 H 2.185440 3.351967 2.125705 1.123866 2.837770 9 H 3.509793 3.827465 1.103477 2.207329 4.258888 10 H 2.222978 1.101397 3.816632 3.514355 2.473769 11 C 2.868872 2.419286 1.381891 2.505409 3.869584 12 H 3.960407 3.410241 2.178510 3.494663 4.969530 13 C 2.488059 1.413621 2.403326 2.919605 3.414176 14 H 3.459727 2.185746 3.408728 4.014655 4.319970 15 O 4.638057 3.634783 3.692548 4.614304 5.068267 16 C 3.835508 2.742581 3.723186 4.214495 4.081182 17 O 4.511977 3.230924 4.781487 5.176016 4.682838 18 C 4.342701 3.750006 2.825472 3.876055 4.812637 19 O 5.332941 4.816035 3.381576 4.632787 5.880524 20 C 2.759351 2.200663 2.882191 3.008103 2.859941 21 H 2.718613 2.467469 3.570636 3.237441 2.383457 22 C 3.185830 2.979250 2.154746 2.705049 3.489098 23 H 3.537425 3.742531 2.451441 2.731868 3.676945 6 7 8 9 10 6 H 0.000000 7 H 2.953375 0.000000 8 H 2.278450 1.801643 0.000000 9 H 4.113717 2.539855 2.536454 0.000000 10 H 2.661707 4.063153 4.310759 4.905675 0.000000 11 C 3.345830 3.361457 3.067144 2.143847 3.425195 12 H 4.352237 4.304703 3.915136 2.502061 4.328165 13 C 2.904102 3.787893 3.606327 3.399004 2.194908 14 H 3.731290 4.880889 4.647439 4.316378 2.538472 15 O 5.559093 4.815556 5.623238 4.146924 4.007999 16 C 4.770466 4.400887 5.289963 4.459599 2.851046 17 O 5.317065 5.429253 6.220080 5.592082 2.928917 18 C 5.308723 3.947192 4.824259 3.003971 4.424970 19 O 6.233275 4.699194 5.434034 3.183522 5.558185 20 C 3.836624 3.003692 4.127919 3.650584 2.596625 21 H 3.778205 3.031636 4.317145 4.362566 2.578014 22 C 4.246847 2.577155 3.751580 2.564052 3.717669 23 H 4.583927 2.201128 3.658366 2.528704 4.509860 11 12 13 14 15 11 C 0.000000 12 H 1.100033 0.000000 13 C 1.414158 2.165612 0.000000 14 H 2.199367 2.513596 1.099267 0.000000 15 O 3.265618 3.432020 3.206753 3.357039 0.000000 16 C 3.373356 3.906135 2.825308 3.054108 1.409971 17 O 4.234192 4.704839 3.369607 3.254259 2.234201 18 C 2.839856 3.032958 3.330350 3.833817 1.407365 19 O 3.393591 3.224350 4.177352 4.594159 2.233946 20 C 3.061778 3.889778 2.746057 3.447930 2.358450 21 H 3.911677 4.842527 3.442621 4.156760 3.345851 22 C 2.702970 3.371623 3.074697 3.899933 2.361912 23 H 3.411101 4.070511 3.970692 4.887306 3.337317 16 17 18 19 20 16 C 0.000000 17 O 1.221101 0.000000 18 C 2.279698 3.406457 0.000000 19 O 3.407868 4.438426 1.220635 0.000000 20 C 1.486129 2.502535 2.330855 3.539609 0.000000 21 H 2.252416 2.939201 3.352707 4.540833 1.090259 22 C 2.332599 3.542177 1.491622 2.504832 1.412566 23 H 3.342522 4.531043 2.252411 2.937353 2.232191 21 22 23 21 H 0.000000 22 C 2.236501 0.000000 23 H 2.690825 1.093544 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 2.433800 0.727358 -0.404085 2 6 0 1.295661 1.334053 0.343446 3 6 0 1.261225 -1.394717 0.255984 4 6 0 2.343604 -0.783615 -0.566241 5 1 0 2.548626 1.219615 -1.405736 6 1 0 3.371917 0.964116 0.175400 7 1 0 2.176505 -1.025059 -1.651235 8 1 0 3.315276 -1.268354 -0.276489 9 1 0 1.129626 -2.484629 0.144472 10 1 0 1.144661 2.420100 0.239637 11 6 0 0.795963 -0.782183 1.404008 12 1 0 0.286705 -1.340185 2.203609 13 6 0 0.788851 0.630843 1.460122 14 1 0 0.299322 1.172151 2.282152 15 8 0 -2.118284 0.092699 0.218255 16 6 0 -1.372288 1.183266 -0.273854 17 8 0 -1.774594 2.292998 0.038768 18 6 0 -1.505544 -1.092121 -0.230552 19 8 0 -2.034719 -2.137184 0.112624 20 6 0 -0.239324 0.667971 -1.085916 21 1 0 0.211928 1.273269 -1.872459 22 6 0 -0.315786 -0.742275 -1.059418 23 1 0 0.019244 -1.410607 -1.857495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2499472 0.8769228 0.6632653 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6273342512 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.489694182365E-01 A.U. after 15 cycles Convg = 0.4917D-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 -0.001567601 -0.002991070 0.001124000 2 6 0.002835967 0.021289382 0.015389492 3 6 -0.007520102 0.006435095 -0.003457031 4 6 0.004072586 -0.000559558 -0.003071233 5 1 0.000449130 0.001046505 -0.000486137 6 1 0.000509468 -0.000953184 -0.000254391 7 1 -0.001520518 0.000796746 0.000501082 8 1 0.000204927 -0.001747427 0.000809113 9 1 -0.000249596 0.000317106 -0.001768262 10 1 -0.000072921 0.001511899 0.000930076 11 6 0.015199791 -0.022424816 0.006594212 12 1 -0.001271298 0.001887698 -0.000686597 13 6 -0.015284932 -0.004898411 -0.016610013 14 1 0.000371203 0.002278592 -0.001329037 15 8 0.000145718 -0.000114458 0.000810915 16 6 0.001177489 0.000169264 -0.001168855 17 8 0.000166224 -0.000027865 -0.000497539 18 6 -0.000780724 0.000391392 -0.000908602 19 8 0.000015085 0.000044123 -0.000179895 20 6 0.000310836 0.005830087 0.001811923 21 1 -0.001468406 -0.001357396 0.001335987 22 6 0.005638136 -0.007174664 -0.001771167 23 1 -0.001360461 0.000250959 0.002881959 ------------------------------------------------------------------- Cartesian Forces: Max 0.022424816 RMS 0.005813513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021614573 RMS 0.002455645 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05042 -0.00308 0.00208 0.00555 0.00704 Eigenvalues --- 0.00891 0.01030 0.01314 0.01502 0.01641 Eigenvalues --- 0.01853 0.02013 0.02338 0.02478 0.02639 Eigenvalues --- 0.02844 0.03006 0.03174 0.03271 0.03579 Eigenvalues --- 0.03733 0.03776 0.04111 0.04431 0.04860 Eigenvalues --- 0.05173 0.06178 0.06732 0.06883 0.07181 Eigenvalues --- 0.07224 0.08087 0.09649 0.09844 0.10619 Eigenvalues --- 0.11104 0.11830 0.15110 0.16089 0.20032 Eigenvalues --- 0.25575 0.25926 0.26214 0.27640 0.28858 Eigenvalues --- 0.30263 0.30694 0.31826 0.32034 0.32249 Eigenvalues --- 0.32266 0.32338 0.33487 0.36673 0.36970 Eigenvalues --- 0.37986 0.40305 0.40447 0.43766 0.45771 Eigenvalues --- 0.50305 1.10522 1.11310 Eigenvectors required to have negative eigenvalues: R11 R7 R14 R15 D40 1 -0.54650 -0.43137 -0.30749 -0.22697 0.17206 D20 D24 D32 R17 D44 1 -0.15265 -0.12557 0.12205 -0.12101 0.11975 RFO step: Lambda0=1.516337837D-05 Lambda=-6.11998600D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.870 Iteration 1 RMS(Cart)= 0.05803118 RMS(Int)= 0.00195206 Iteration 2 RMS(Cart)= 0.00245845 RMS(Int)= 0.00060147 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00060146 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81705 -0.00148 0.00000 0.00825 0.00825 2.82530 R2 2.87678 -0.00288 0.00000 0.00111 0.00125 2.87803 R3 2.12021 -0.00017 0.00000 -0.00387 -0.00387 2.11634 R4 2.13122 0.00001 0.00000 0.00074 0.00074 2.13196 R5 2.08134 -0.00038 0.00000 0.00309 0.00304 2.08438 R6 2.67136 -0.02161 0.00000 -0.08261 -0.08245 2.58891 R7 4.15865 0.00034 0.00000 -0.08624 -0.08584 4.07281 R8 2.81629 -0.00103 0.00000 0.00034 0.00017 2.81646 R9 2.08527 0.00084 0.00000 0.00210 0.00192 2.08719 R10 2.61140 0.00724 0.00000 0.02365 0.02352 2.63492 R11 4.07188 -0.00010 0.00000 0.03184 0.03163 4.10351 R12 2.12410 -0.00002 0.00000 -0.00025 -0.00025 2.12384 R13 2.12380 0.00008 0.00000 0.00022 0.00022 2.12402 R14 4.84536 -0.00043 0.00000 0.03142 0.03138 4.87674 R15 4.90691 -0.00154 0.00000 -0.12741 -0.12751 4.77940 R16 2.07876 0.00036 0.00000 0.00622 0.00622 2.08498 R17 2.67237 -0.01462 0.00000 -0.06537 -0.06522 2.60715 R18 2.07731 -0.00104 0.00000 0.00515 0.00515 2.08247 R19 2.66446 -0.00102 0.00000 -0.00235 -0.00231 2.66215 R20 2.65953 -0.00060 0.00000 0.00425 0.00421 2.66375 R21 2.30755 0.00008 0.00000 -0.00050 -0.00050 2.30705 R22 2.80838 0.00102 0.00000 0.00808 0.00813 2.81650 R23 2.30667 0.00001 0.00000 -0.00053 -0.00053 2.30614 R24 2.81876 0.00005 0.00000 -0.00298 -0.00304 2.81572 R25 2.06029 0.00064 0.00000 0.00532 0.00532 2.06561 R26 2.66936 -0.00628 0.00000 -0.02577 -0.02579 2.64358 R27 2.06650 -0.00067 0.00000 0.00021 0.00021 2.06670 A1 1.99558 -0.00163 0.00000 -0.02627 -0.02819 1.96739 A2 1.92544 0.00114 0.00000 0.02086 0.02219 1.94764 A3 1.86709 -0.00054 0.00000 -0.01189 -0.01207 1.85503 A4 1.92457 -0.00006 0.00000 0.00727 0.00766 1.93223 A5 1.88849 0.00130 0.00000 0.00868 0.00915 1.89765 A6 1.85614 -0.00010 0.00000 0.00239 0.00213 1.85827 A7 2.04735 -0.00111 0.00000 -0.01660 -0.01587 2.03148 A8 2.05713 0.00305 0.00000 0.01452 0.01310 2.07024 A9 1.65455 0.00139 0.00000 0.04544 0.04540 1.69995 A10 2.11276 -0.00217 0.00000 -0.00423 -0.00379 2.10897 A11 1.68348 0.00029 0.00000 0.00200 0.00199 1.68546 A12 2.02180 0.00067 0.00000 -0.00092 -0.00086 2.02094 A13 2.11895 -0.00284 0.00000 0.00117 0.00006 2.11901 A14 1.64144 0.00196 0.00000 -0.01358 -0.01416 1.62728 A15 2.07329 0.00244 0.00000 0.01433 0.01465 2.08793 A16 1.69766 -0.00222 0.00000 -0.02401 -0.02368 1.67398 A17 1.97279 -0.00189 0.00000 -0.01561 -0.01773 1.95506 A18 1.90163 0.00217 0.00000 0.01616 0.01727 1.91890 A19 1.92774 -0.00157 0.00000 -0.01218 -0.01189 1.91585 A20 1.91400 -0.00008 0.00000 -0.00325 -0.00318 1.91082 A21 1.88475 0.00187 0.00000 0.02185 0.02306 1.90781 A22 1.85954 -0.00043 0.00000 -0.00667 -0.00698 1.85256 A23 2.13518 -0.00192 0.00000 -0.03405 -0.03369 2.10149 A24 2.06867 -0.00119 0.00000 0.00431 0.00348 2.07215 A25 2.06654 0.00306 0.00000 0.02461 0.02461 2.09115 A26 2.05320 0.00475 0.00000 0.00284 0.00220 2.05540 A27 2.10066 -0.00086 0.00000 0.05861 0.05840 2.15905 A28 2.12227 -0.00391 0.00000 -0.06547 -0.06507 2.05720 A29 1.88547 -0.00163 0.00000 -0.00253 -0.00271 1.88276 A30 2.02557 0.00004 0.00000 0.00653 0.00654 2.03211 A31 1.90274 0.00010 0.00000 -0.00229 -0.00232 1.90042 A32 2.35488 -0.00014 0.00000 -0.00423 -0.00422 2.35065 A33 2.02904 -0.00032 0.00000 0.00087 0.00093 2.02997 A34 1.90395 0.00075 0.00000 -0.00302 -0.00325 1.90069 A35 2.35015 -0.00043 0.00000 0.00203 0.00212 2.35227 A36 1.64275 0.00092 0.00000 0.06796 0.06788 1.71063 A37 1.58264 -0.00047 0.00000 -0.06603 -0.06668 1.51596 A38 1.90472 -0.00071 0.00000 0.00427 0.00405 1.90877 A39 1.46401 -0.00001 0.00000 0.03842 0.03768 1.50169 A40 1.34186 -0.00007 0.00000 -0.05135 -0.05096 1.29089 A41 2.33635 -0.00063 0.00000 0.01800 0.01791 2.35426 A42 2.11442 -0.00087 0.00000 0.00535 0.00653 2.12095 A43 1.86989 0.00067 0.00000 0.00115 0.00044 1.87033 A44 2.20212 0.00032 0.00000 -0.00302 -0.00356 2.19856 A45 1.74520 0.00142 0.00000 0.07307 0.07299 1.81819 A46 1.84848 -0.00110 0.00000 -0.01430 -0.01504 1.83344 A47 1.60705 -0.00118 0.00000 -0.06567 -0.06506 1.54198 A48 1.60016 0.00033 0.00000 0.06299 0.06310 1.66325 A49 2.28724 -0.00079 0.00000 -0.01745 -0.01832 2.26892 A50 1.32292 -0.00103 0.00000 -0.06154 -0.06154 1.26138 A51 1.86268 0.00012 0.00000 0.00704 0.00724 1.86992 A52 2.10200 -0.00136 0.00000 -0.01122 -0.01022 2.09177 A53 2.18938 0.00175 0.00000 0.01343 0.01195 2.20133 D1 -2.83354 -0.00021 0.00000 0.07624 0.07679 -2.75675 D2 0.68562 0.00091 0.00000 0.09448 0.09521 0.78083 D3 -1.05805 -0.00073 0.00000 0.06456 0.06440 -0.99366 D4 -0.65263 -0.00063 0.00000 0.08271 0.08300 -0.56963 D5 2.86653 0.00049 0.00000 0.10095 0.10142 2.96795 D6 1.12286 -0.00115 0.00000 0.07103 0.07061 1.19347 D7 1.35922 -0.00047 0.00000 0.08965 0.09008 1.44930 D8 -1.40481 0.00065 0.00000 0.10789 0.10851 -1.29630 D9 3.13471 -0.00099 0.00000 0.07797 0.07769 -3.07079 D10 -0.17613 0.00079 0.00000 -0.12008 -0.11879 -0.29492 D11 1.95638 0.00097 0.00000 -0.12313 -0.12257 1.83381 D12 -2.28991 0.00082 0.00000 -0.12864 -0.12778 -2.41769 D13 -2.35750 0.00057 0.00000 -0.13374 -0.13288 -2.49039 D14 -0.22499 0.00075 0.00000 -0.13679 -0.13666 -0.36166 D15 1.81190 0.00060 0.00000 -0.14230 -0.14187 1.67003 D16 1.90227 -0.00001 0.00000 -0.14553 -0.14504 1.75723 D17 -2.24840 0.00016 0.00000 -0.14858 -0.14882 -2.39722 D18 -0.21151 0.00002 0.00000 -0.15409 -0.15403 -0.36553 D19 -0.59809 -0.00083 0.00000 -0.00023 0.00014 -0.59795 D20 2.66887 -0.00036 0.00000 0.04027 0.04113 2.70999 D21 2.93587 0.00004 0.00000 0.02130 0.02189 2.95776 D22 -0.08035 0.00051 0.00000 0.06179 0.06288 -0.01748 D23 1.12839 0.00154 0.00000 0.05592 0.05656 1.18495 D24 -1.88784 0.00201 0.00000 0.09641 0.09755 -1.79029 D25 3.06709 0.00310 0.00000 0.06045 0.06072 3.12781 D26 -1.09906 0.00223 0.00000 0.06370 0.06256 -1.03651 D27 1.15183 0.00216 0.00000 0.03154 0.03121 1.18304 D28 0.99390 -0.00030 0.00000 0.03738 0.03824 1.03214 D29 3.11093 -0.00117 0.00000 0.04063 0.04007 -3.13218 D30 -0.92136 -0.00124 0.00000 0.00848 0.00873 -0.91263 D31 3.10270 0.00103 0.00000 0.05481 0.05523 -3.12526 D32 0.97713 -0.00040 0.00000 0.04708 0.04746 1.02458 D33 -1.04254 -0.00087 0.00000 0.04465 0.04466 -0.99789 D34 -0.43476 0.00237 0.00000 0.09787 0.09844 -0.33631 D35 -2.56033 0.00094 0.00000 0.09014 0.09067 -2.46966 D36 1.70319 0.00047 0.00000 0.08771 0.08787 1.79106 D37 1.32905 0.00044 0.00000 0.06095 0.06146 1.39052 D38 -0.79652 -0.00099 0.00000 0.05322 0.05369 -0.74283 D39 -2.81618 -0.00146 0.00000 0.05079 0.05089 -2.76530 D40 -2.74993 -0.00038 0.00000 -0.02607 -0.02591 -2.77584 D41 0.56574 -0.00040 0.00000 0.00588 0.00525 0.57099 D42 -0.01549 0.00057 0.00000 0.01477 0.01537 -0.00012 D43 -2.98300 0.00055 0.00000 0.04672 0.04653 -2.93647 D44 1.80051 -0.00065 0.00000 0.00523 0.00595 1.80645 D45 -1.16701 -0.00067 0.00000 0.03718 0.03711 -1.12990 D46 -2.98141 -0.00118 0.00000 -0.01543 -0.01534 -2.99675 D47 -1.04872 -0.00085 0.00000 0.01509 0.01540 -1.03331 D48 1.18284 0.00028 0.00000 0.00013 0.00192 1.18476 D49 -0.84531 -0.00406 0.00000 -0.02085 -0.02129 -0.86660 D50 1.08738 -0.00373 0.00000 0.00968 0.00946 1.09684 D51 -2.96425 -0.00260 0.00000 -0.00529 -0.00403 -2.96827 D52 -0.02923 -0.00052 0.00000 -0.05451 -0.05508 -0.08431 D53 2.98535 -0.00075 0.00000 -0.08601 -0.08453 2.90082 D54 -3.00367 -0.00005 0.00000 -0.01797 -0.01823 -3.02190 D55 0.01091 -0.00029 0.00000 -0.04947 -0.04768 -0.03677 D56 -3.13347 0.00027 0.00000 -0.02395 -0.02435 3.12536 D57 0.01061 0.00007 0.00000 -0.03005 -0.03041 -0.01980 D58 -3.14153 -0.00039 0.00000 0.01876 0.01966 -3.12187 D59 -0.00831 -0.00032 0.00000 0.00696 0.00762 -0.00069 D60 -1.95453 0.00050 0.00000 0.01329 0.01266 -1.94186 D61 -2.34986 0.00078 0.00000 0.01080 0.01049 -2.33937 D62 2.70040 0.00059 0.00000 0.04877 0.04873 2.74913 D63 -0.00893 0.00021 0.00000 0.04251 0.04274 0.03382 D64 1.19022 0.00024 0.00000 0.00553 0.00501 1.19523 D65 0.79489 0.00052 0.00000 0.00305 0.00284 0.79773 D66 -0.43804 0.00033 0.00000 0.04102 0.04108 -0.39695 D67 3.13582 -0.00005 0.00000 0.03475 0.03509 -3.11227 D68 1.92424 -0.00016 0.00000 0.03434 0.03485 1.95908 D69 2.34169 -0.00021 0.00000 0.03100 0.03234 2.37403 D70 0.00271 0.00046 0.00000 0.01968 0.01933 0.02204 D71 -2.64142 -0.00104 0.00000 -0.00146 -0.00097 -2.64239 D72 -1.22791 -0.00007 0.00000 0.01944 0.01962 -1.20828 D73 -0.81046 -0.00013 0.00000 0.01610 0.01712 -0.79334 D74 3.13375 0.00055 0.00000 0.00478 0.00411 3.13786 D75 0.48962 -0.00095 0.00000 -0.01636 -0.01619 0.47342 D76 -0.08622 -0.00055 0.00000 -0.03658 -0.03625 -0.12247 D77 -0.11571 0.00051 0.00000 -0.04652 -0.04611 -0.16182 D78 1.76218 0.00064 0.00000 0.04172 0.04187 1.80404 D79 -1.90882 0.00106 0.00000 0.05505 0.05556 -1.85326 D80 -0.13179 -0.00121 0.00000 -0.04983 -0.04987 -0.18166 D81 -0.16128 -0.00015 0.00000 -0.05977 -0.05973 -0.22101 D82 1.71661 -0.00001 0.00000 0.02847 0.02825 1.74486 D83 -1.95439 0.00040 0.00000 0.04180 0.04194 -1.91245 D84 -1.84471 -0.00159 0.00000 -0.11510 -0.11485 -1.95956 D85 -1.87420 -0.00053 0.00000 -0.12503 -0.12471 -1.99891 D86 0.00368 -0.00040 0.00000 -0.03679 -0.03673 -0.03305 D87 2.61587 0.00002 0.00000 -0.02346 -0.02304 2.59283 D88 1.75710 -0.00162 0.00000 -0.12453 -0.12448 1.63263 D89 1.72761 -0.00056 0.00000 -0.13446 -0.13434 1.59328 D90 -2.67768 -0.00043 0.00000 -0.04622 -0.04636 -2.72404 D91 -0.06549 -0.00001 0.00000 -0.03289 -0.03267 -0.09816 Item Value Threshold Converged? Maximum Force 0.021615 0.000450 NO RMS Force 0.002456 0.000300 NO Maximum Displacement 0.273153 0.001800 NO RMS Displacement 0.058211 0.001200 NO Predicted change in Energy=-4.578817D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.330394 -0.800318 0.205193 2 6 0 0.117511 -0.838061 0.575891 3 6 0 -0.947821 1.631302 0.633563 4 6 0 -1.854140 0.618076 0.022605 5 1 0 -1.539267 -1.419731 -0.704156 6 1 0 -1.887954 -1.285395 1.057619 7 1 0 -1.982768 0.841405 -1.071336 8 1 0 -2.875891 0.708172 0.482217 9 1 0 -1.277053 2.682361 0.551171 10 1 0 0.654054 -1.777787 0.362212 11 6 0 -0.009255 1.276802 1.601860 12 1 0 0.404716 2.038999 2.283776 13 6 0 0.571767 0.027203 1.536020 14 1 0 1.466378 -0.158039 2.152256 15 8 0 2.708071 1.558020 -0.419325 16 6 0 2.311611 0.248217 -0.753693 17 8 0 3.172354 -0.614709 -0.683502 18 6 0 1.591430 2.402812 -0.581795 19 8 0 1.771458 3.587591 -0.351230 20 6 0 0.867027 0.260193 -1.120316 21 1 0 0.429380 -0.523026 -1.744689 22 6 0 0.432354 1.587578 -1.042309 23 1 0 -0.347415 2.047815 -1.655676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495083 0.000000 3 C 2.498527 2.689984 0.000000 4 C 1.522987 2.512742 1.490406 0.000000 5 H 1.119918 2.172965 3.383505 2.186318 0.000000 6 H 1.128185 2.110464 3.093670 2.166933 1.800966 7 H 2.179535 3.153592 2.145165 1.123890 2.333292 8 H 2.177348 3.370470 2.143019 1.123982 2.778852 9 H 3.500228 3.786660 1.104494 2.207642 4.297879 10 H 2.217687 1.103005 3.776443 3.485187 2.464955 11 C 2.830286 2.354003 1.394337 2.516261 3.863928 12 H 3.923370 3.358099 2.172275 3.497763 4.966852 13 C 2.464571 1.369992 2.386778 2.919688 3.401245 14 H 3.467782 2.183300 3.366976 4.020399 4.334150 15 O 4.718155 3.666423 3.805193 4.678950 5.194999 16 C 3.909360 2.786013 3.802802 4.253577 4.196876 17 O 4.593362 3.311801 4.873917 5.223408 4.779944 18 C 4.406410 3.743786 2.918924 3.927154 4.942476 19 O 5.402299 4.814716 3.491613 4.701354 6.013213 20 C 2.776746 2.155239 2.872230 2.973063 2.964049 21 H 2.641162 2.362541 3.491975 3.104820 2.400492 22 C 3.219564 2.932819 2.171483 2.702227 3.611862 23 H 3.541320 3.677545 2.403037 2.670394 3.788111 6 7 8 9 10 6 H 0.000000 7 H 3.010767 0.000000 8 H 2.298133 1.796927 0.000000 9 H 4.046329 2.553367 2.541350 0.000000 10 H 2.681016 3.983473 4.319132 4.863928 0.000000 11 C 3.223440 3.351165 3.129624 2.164914 3.362621 12 H 4.220354 4.288483 3.972291 2.498836 4.280471 13 C 2.828782 3.739904 3.668864 3.382000 2.154666 14 H 3.704147 4.825665 4.732299 4.261192 2.547099 15 O 5.602662 4.789847 5.719760 4.252907 3.994670 16 C 4.823812 4.346776 5.352496 4.528381 2.845598 17 O 5.393333 5.370845 6.300015 5.673827 2.964474 18 C 5.328852 3.930972 4.894986 3.096765 4.387166 19 O 6.254769 4.706836 5.530239 3.305629 5.526741 20 C 3.836947 2.908873 4.096124 3.641132 2.529151 21 H 3.715397 2.851935 4.171304 4.296206 2.462505 22 C 4.248235 2.527930 3.747268 2.580658 3.653424 23 H 4.565690 2.114536 3.571894 2.477307 4.439599 11 12 13 14 15 11 C 0.000000 12 H 1.103324 0.000000 13 C 1.379644 2.152758 0.000000 14 H 2.130539 2.443644 1.101994 0.000000 15 O 3.398255 3.583789 3.275755 3.331619 0.000000 16 C 3.463097 4.008662 2.884214 3.053523 1.408747 17 O 4.350096 4.848374 3.478705 3.340723 2.237431 18 C 2.932309 3.122843 3.341911 3.748149 1.409595 19 O 3.510733 3.348041 4.204442 4.515557 2.236301 20 C 3.035063 3.868556 2.682831 3.353188 2.359065 21 H 3.825072 4.774213 3.329576 4.049044 3.358537 22 C 2.698746 3.356692 3.016949 3.784393 2.359634 23 H 3.364574 4.010619 3.887762 4.759830 3.332335 16 17 18 19 20 16 C 0.000000 17 O 1.220838 0.000000 18 C 2.278264 3.408092 0.000000 19 O 3.406635 4.442098 1.220357 0.000000 20 C 1.490429 2.504155 2.324990 3.532855 0.000000 21 H 2.262671 2.942521 3.356070 4.543134 1.093072 22 C 2.325682 3.533612 1.490012 2.504164 1.398920 23 H 3.335048 4.519174 2.244630 2.926108 2.226449 21 22 23 21 H 0.000000 22 C 2.224409 0.000000 23 H 2.687110 1.093653 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 2.456216 0.779682 -0.385466 2 6 0 1.278250 1.307475 0.368923 3 6 0 1.351349 -1.377478 0.221631 4 6 0 2.361191 -0.716627 -0.652900 5 1 0 2.620658 1.342825 -1.339429 6 1 0 3.359643 0.975387 0.261311 7 1 0 2.099346 -0.897561 -1.730782 8 1 0 3.364546 -1.196375 -0.490247 9 1 0 1.242713 -2.468770 0.090528 10 1 0 1.081584 2.388909 0.277036 11 6 0 0.904000 -0.776530 1.397606 12 1 0 0.443419 -1.384204 2.195053 13 6 0 0.819693 0.599595 1.448510 14 1 0 0.255139 1.050677 2.280492 15 8 0 -2.168797 0.067526 0.217088 16 6 0 -1.431813 1.168381 -0.262016 17 8 0 -1.868744 2.275156 0.011086 18 6 0 -1.521944 -1.107635 -0.215964 19 8 0 -2.048679 -2.162425 0.099058 20 6 0 -0.246389 0.665506 -1.012528 21 1 0 0.258480 1.280459 -1.762026 22 6 0 -0.317499 -0.731600 -1.008460 23 1 0 0.045915 -1.398017 -1.795794 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2682416 0.8515504 0.6481184 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8019078638 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.480996823417E-01 A.U. after 15 cycles Convg = 0.5313D-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 -0.000910047 -0.000257235 0.001660224 2 6 -0.008026627 -0.024265470 -0.016011843 3 6 -0.001787024 0.005817579 0.004099489 4 6 0.002471122 -0.002073703 -0.001119951 5 1 0.001617133 0.001285325 -0.000996726 6 1 -0.000408778 -0.000348528 -0.000999934 7 1 -0.001680762 -0.000725684 0.000136530 8 1 0.000882938 -0.000214716 0.001492880 9 1 0.000603130 -0.001124005 -0.000019730 10 1 -0.000272303 -0.000662454 0.000499799 11 6 -0.010959292 0.028205790 -0.000667613 12 1 -0.001563206 0.000300743 -0.000517732 13 6 0.016710731 -0.001919626 0.019450809 14 1 0.000899765 -0.004746255 -0.001478506 15 8 0.000039398 0.000125960 -0.000094741 16 6 -0.000685081 -0.001467461 0.001502892 17 8 -0.000301900 0.000894900 -0.000438436 18 6 0.000589493 0.001058731 -0.000567244 19 8 0.000034336 -0.000758837 0.000366019 20 6 0.004003137 -0.006585822 -0.004659039 21 1 0.001297849 0.000090986 -0.001440477 22 6 -0.002026332 0.006622007 -0.001247271 23 1 -0.000527683 0.000747774 0.001050601 ------------------------------------------------------------------- Cartesian Forces: Max 0.028205790 RMS 0.006306964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024674004 RMS 0.003116850 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05031 -0.00660 0.00264 0.00555 0.00706 Eigenvalues --- 0.00858 0.01019 0.01338 0.01513 0.01679 Eigenvalues --- 0.01851 0.02007 0.02328 0.02488 0.02636 Eigenvalues --- 0.02842 0.03006 0.03163 0.03272 0.03576 Eigenvalues --- 0.03732 0.03764 0.04082 0.04449 0.04951 Eigenvalues --- 0.05203 0.06164 0.06717 0.06864 0.07182 Eigenvalues --- 0.07229 0.08068 0.09642 0.09891 0.10770 Eigenvalues --- 0.11177 0.11817 0.15108 0.15918 0.20109 Eigenvalues --- 0.25571 0.25907 0.26146 0.28090 0.28855 Eigenvalues --- 0.30411 0.30708 0.31821 0.32039 0.32248 Eigenvalues --- 0.32258 0.32336 0.33466 0.36899 0.37651 Eigenvalues --- 0.37897 0.40325 0.40448 0.44233 0.46175 Eigenvalues --- 0.51016 1.10522 1.11311 Eigenvectors required to have negative eigenvalues: R11 R7 R14 R15 D40 1 0.54811 0.42604 0.31106 0.21618 -0.17379 D20 D24 R17 D44 D32 1 0.15779 0.13340 0.11930 -0.11698 -0.11693 RFO step: Lambda0=1.121259627D-04 Lambda=-7.98086128D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.870 Iteration 1 RMS(Cart)= 0.06313799 RMS(Int)= 0.00210193 Iteration 2 RMS(Cart)= 0.00239718 RMS(Int)= 0.00070501 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00070501 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82530 -0.00034 0.00000 -0.01502 -0.01505 2.81025 R2 2.87803 0.00361 0.00000 -0.00990 -0.00982 2.86821 R3 2.11634 -0.00020 0.00000 -0.00137 -0.00137 2.11496 R4 2.13196 -0.00040 0.00000 -0.00035 -0.00035 2.13161 R5 2.08438 -0.00085 0.00000 -0.01048 -0.00980 2.07458 R6 2.58891 0.02323 0.00000 0.10341 0.10332 2.69223 R7 4.07281 0.00223 0.00000 -0.03216 -0.03277 4.04004 R8 2.81646 0.00441 0.00000 0.00866 0.00930 2.82576 R9 2.08719 -0.00277 0.00000 -0.01244 -0.01191 2.07528 R10 2.63492 -0.00202 0.00000 -0.00186 -0.00164 2.63328 R11 4.10351 0.00197 0.00000 -0.01040 -0.01061 4.09289 R12 2.12384 -0.00008 0.00000 0.00068 0.00068 2.12452 R13 2.12402 -0.00021 0.00000 0.00015 0.00015 2.12417 R14 4.87674 0.00179 0.00000 0.01379 0.01393 4.89067 R15 4.77940 0.00240 0.00000 -0.04367 -0.04378 4.73562 R16 2.08498 -0.00070 0.00000 -0.00348 -0.00348 2.08150 R17 2.60715 0.02467 0.00000 0.06396 0.06395 2.67110 R18 2.08247 0.00070 0.00000 -0.00787 -0.00787 2.07459 R19 2.66215 0.00188 0.00000 -0.00044 -0.00061 2.66153 R20 2.66375 0.00150 0.00000 0.00312 0.00325 2.66700 R21 2.30705 -0.00087 0.00000 -0.00063 -0.00063 2.30642 R22 2.81650 -0.00105 0.00000 -0.00711 -0.00736 2.80915 R23 2.30614 -0.00066 0.00000 -0.00089 -0.00089 2.30525 R24 2.81572 -0.00023 0.00000 -0.00305 -0.00280 2.81292 R25 2.06561 0.00024 0.00000 0.00071 0.00071 2.06631 R26 2.64358 0.00980 0.00000 0.03531 0.03475 2.67833 R27 2.06670 0.00010 0.00000 -0.00074 -0.00074 2.06596 A1 1.96739 0.00097 0.00000 -0.00790 -0.00995 1.95744 A2 1.94764 -0.00129 0.00000 0.00926 0.00944 1.95707 A3 1.85503 0.00057 0.00000 -0.00539 -0.00444 1.85059 A4 1.93223 -0.00027 0.00000 0.00169 0.00310 1.93533 A5 1.89765 -0.00040 0.00000 -0.00595 -0.00624 1.89141 A6 1.85827 0.00045 0.00000 0.00850 0.00820 1.86647 A7 2.03148 0.00182 0.00000 0.01938 0.01935 2.05083 A8 2.07024 -0.00177 0.00000 -0.03920 -0.03968 2.03056 A9 1.69995 -0.00156 0.00000 0.03265 0.03214 1.73208 A10 2.10897 0.00037 0.00000 0.00776 0.00789 2.11686 A11 1.68546 0.00001 0.00000 0.00329 0.00378 1.68924 A12 2.02094 0.00077 0.00000 -0.00424 -0.00351 2.01743 A13 2.11901 0.00096 0.00000 -0.00601 -0.00664 2.11237 A14 1.62728 -0.00393 0.00000 -0.01435 -0.01497 1.61231 A15 2.08793 -0.00165 0.00000 0.01624 0.01604 2.10397 A16 1.67398 0.00278 0.00000 -0.01980 -0.01974 1.65424 A17 1.95506 0.00538 0.00000 0.02631 0.02461 1.97967 A18 1.91890 -0.00308 0.00000 -0.00567 -0.00560 1.91330 A19 1.91585 -0.00061 0.00000 -0.01603 -0.01524 1.90060 A20 1.91082 -0.00024 0.00000 -0.00470 -0.00372 1.90710 A21 1.90781 -0.00259 0.00000 0.00042 0.00056 1.90837 A22 1.85256 0.00088 0.00000 -0.00188 -0.00224 1.85032 A23 2.10149 -0.00066 0.00000 -0.05653 -0.05667 2.04482 A24 2.07215 -0.00146 0.00000 -0.00752 -0.00789 2.06426 A25 2.09115 0.00218 0.00000 0.06760 0.06787 2.15902 A26 2.05540 -0.00402 0.00000 -0.00694 -0.00738 2.04802 A27 2.15905 -0.00316 0.00000 -0.11871 -0.11816 2.04090 A28 2.05720 0.00700 0.00000 0.12188 0.12137 2.17857 A29 1.88276 0.00246 0.00000 0.00522 0.00512 1.88788 A30 2.03211 -0.00014 0.00000 -0.00259 -0.00240 2.02971 A31 1.90042 -0.00038 0.00000 -0.00009 -0.00056 1.89986 A32 2.35065 0.00052 0.00000 0.00273 0.00291 2.35357 A33 2.02997 0.00019 0.00000 -0.00702 -0.00719 2.02278 A34 1.90069 -0.00102 0.00000 0.00286 0.00318 1.90388 A35 2.35227 0.00083 0.00000 0.00430 0.00413 2.35640 A36 1.71063 0.00006 0.00000 0.00985 0.00929 1.71992 A37 1.51596 -0.00010 0.00000 0.01065 0.01139 1.52735 A38 1.90877 0.00051 0.00000 -0.02002 -0.02073 1.88804 A39 1.50169 0.00076 0.00000 -0.01274 -0.01280 1.48889 A40 1.29089 -0.00005 0.00000 0.03183 0.03253 1.32342 A41 2.35426 0.00008 0.00000 -0.02084 -0.02209 2.33217 A42 2.12095 0.00085 0.00000 0.00430 0.00412 2.12507 A43 1.87033 -0.00083 0.00000 0.00042 0.00131 1.87164 A44 2.19856 -0.00016 0.00000 -0.00482 -0.00541 2.19315 A45 1.81819 -0.00147 0.00000 0.05232 0.05282 1.87101 A46 1.83344 0.00237 0.00000 0.02816 0.02712 1.86056 A47 1.54198 -0.00030 0.00000 -0.06460 -0.06439 1.47760 A48 1.66325 0.00019 0.00000 0.07823 0.07802 1.74127 A49 2.26892 0.00139 0.00000 0.01923 0.01587 2.28479 A50 1.26138 -0.00042 0.00000 -0.08565 -0.08473 1.17665 A51 1.86992 -0.00021 0.00000 -0.00862 -0.00937 1.86054 A52 2.09177 0.00130 0.00000 0.00030 0.00083 2.09261 A53 2.20133 -0.00143 0.00000 0.00492 0.00514 2.20647 D1 -2.75675 0.00027 0.00000 0.05453 0.05353 -2.70322 D2 0.78083 -0.00093 0.00000 0.08371 0.08227 0.86310 D3 -0.99366 0.00041 0.00000 0.07042 0.07013 -0.92353 D4 -0.56963 -0.00036 0.00000 0.05796 0.05732 -0.51230 D5 2.96795 -0.00155 0.00000 0.08715 0.08606 3.05402 D6 1.19347 -0.00022 0.00000 0.07386 0.07392 1.26739 D7 1.44930 -0.00016 0.00000 0.06974 0.06942 1.51872 D8 -1.29630 -0.00135 0.00000 0.09892 0.09816 -1.19814 D9 -3.07079 -0.00002 0.00000 0.08563 0.08602 -2.98477 D10 -0.29492 -0.00105 0.00000 -0.11464 -0.11538 -0.41030 D11 1.83381 0.00013 0.00000 -0.10673 -0.10725 1.72656 D12 -2.41769 -0.00095 0.00000 -0.12167 -0.12182 -2.53951 D13 -2.49039 0.00013 0.00000 -0.12221 -0.12269 -2.61307 D14 -0.36166 0.00131 0.00000 -0.11430 -0.11455 -0.47621 D15 1.67003 0.00023 0.00000 -0.12924 -0.12912 1.54091 D16 1.75723 -0.00002 0.00000 -0.12994 -0.13067 1.62656 D17 -2.39722 0.00116 0.00000 -0.12203 -0.12254 -2.51976 D18 -0.36553 0.00008 0.00000 -0.13697 -0.13711 -0.50264 D19 -0.59795 0.00014 0.00000 -0.01893 -0.01893 -0.61688 D20 2.70999 0.00076 0.00000 -0.00414 -0.00517 2.70482 D21 2.95776 -0.00142 0.00000 0.00956 0.00889 2.96666 D22 -0.01748 -0.00080 0.00000 0.02435 0.02265 0.00517 D23 1.18495 -0.00208 0.00000 0.01175 0.01070 1.19565 D24 -1.79029 -0.00146 0.00000 0.02654 0.02446 -1.76584 D25 3.12781 -0.00294 0.00000 0.02891 0.02790 -3.12747 D26 -1.03651 -0.00210 0.00000 0.03487 0.03396 -1.00255 D27 1.18304 -0.00221 0.00000 0.02997 0.02854 1.21159 D28 1.03214 -0.00080 0.00000 0.06176 0.06110 1.09324 D29 -3.13218 0.00005 0.00000 0.06772 0.06716 -3.06502 D30 -0.91263 -0.00006 0.00000 0.06282 0.06174 -0.85089 D31 -3.12526 -0.00192 0.00000 0.04430 0.04392 -3.08134 D32 1.02458 -0.00145 0.00000 0.03710 0.03697 1.06156 D33 -0.99789 -0.00092 0.00000 0.04176 0.04142 -0.95646 D34 -0.33631 -0.00203 0.00000 0.06605 0.06571 -0.27061 D35 -2.46966 -0.00156 0.00000 0.05884 0.05876 -2.41090 D36 1.79106 -0.00102 0.00000 0.06350 0.06321 1.85426 D37 1.39052 -0.00106 0.00000 0.03273 0.03231 1.42283 D38 -0.74283 -0.00059 0.00000 0.02553 0.02536 -0.71746 D39 -2.76530 -0.00005 0.00000 0.03019 0.02981 -2.73548 D40 -2.77584 -0.00079 0.00000 0.01547 0.01455 -2.76129 D41 0.57099 -0.00143 0.00000 -0.01220 -0.01199 0.55901 D42 -0.00012 -0.00039 0.00000 0.03378 0.03327 0.03315 D43 -2.93647 -0.00104 0.00000 0.00611 0.00673 -2.92974 D44 1.80645 0.00195 0.00000 0.04606 0.04557 1.85203 D45 -1.12990 0.00131 0.00000 0.01839 0.01903 -1.11086 D46 -2.99675 0.00321 0.00000 0.06766 0.06678 -2.92997 D47 -1.03331 0.00331 0.00000 0.08966 0.09046 -0.94285 D48 1.18476 0.00211 0.00000 0.07916 0.07968 1.26444 D49 -0.86660 0.00394 0.00000 0.05669 0.05568 -0.81091 D50 1.09684 0.00403 0.00000 0.07870 0.07936 1.17620 D51 -2.96827 0.00284 0.00000 0.06820 0.06858 -2.89969 D52 -0.08431 0.00094 0.00000 -0.01773 -0.01713 -0.10143 D53 2.90082 -0.00056 0.00000 -0.05429 -0.05645 2.84437 D54 -3.02190 0.00064 0.00000 -0.03035 -0.02985 -3.05175 D55 -0.03677 -0.00086 0.00000 -0.06691 -0.06918 -0.10595 D56 3.12536 -0.00077 0.00000 -0.02677 -0.02632 3.09904 D57 -0.01980 -0.00034 0.00000 -0.01404 -0.01378 -0.03358 D58 -3.12187 0.00065 0.00000 0.00704 0.00686 -3.11501 D59 -0.00069 0.00067 0.00000 0.01282 0.01262 0.01193 D60 -1.94186 -0.00060 0.00000 0.02732 0.02786 -1.91401 D61 -2.33937 -0.00044 0.00000 0.03655 0.03735 -2.30202 D62 2.74913 -0.00064 0.00000 0.00798 0.00790 2.75703 D63 0.03382 -0.00026 0.00000 0.00962 0.00941 0.04323 D64 1.19523 -0.00006 0.00000 0.04333 0.04370 1.23894 D65 0.79773 0.00009 0.00000 0.05257 0.05320 0.85092 D66 -0.39695 -0.00011 0.00000 0.02400 0.02374 -0.37321 D67 -3.11227 0.00028 0.00000 0.02563 0.02526 -3.08701 D68 1.95908 0.00108 0.00000 0.04342 0.04320 2.00229 D69 2.37403 0.00073 0.00000 0.05219 0.05203 2.42607 D70 0.02204 -0.00085 0.00000 -0.00701 -0.00688 0.01516 D71 -2.64239 0.00025 0.00000 -0.00207 -0.00204 -2.64444 D72 -1.20828 0.00109 0.00000 0.05053 0.05034 -1.15795 D73 -0.79334 0.00074 0.00000 0.05930 0.05916 -0.73417 D74 3.13786 -0.00084 0.00000 0.00010 0.00025 3.13811 D75 0.47342 0.00026 0.00000 0.00504 0.00509 0.47851 D76 -0.12247 0.00124 0.00000 -0.06577 -0.06675 -0.18922 D77 -0.16182 -0.00049 0.00000 -0.11800 -0.11900 -0.28082 D78 1.80404 0.00052 0.00000 0.00149 0.00098 1.80502 D79 -1.85326 0.00033 0.00000 -0.00587 -0.00622 -1.85948 D80 -0.18166 0.00162 0.00000 -0.09850 -0.09807 -0.27973 D81 -0.22101 -0.00011 0.00000 -0.15074 -0.15032 -0.37133 D82 1.74486 0.00091 0.00000 -0.03125 -0.03034 1.71451 D83 -1.91245 0.00071 0.00000 -0.03860 -0.03754 -1.94999 D84 -1.95956 0.00133 0.00000 -0.06884 -0.06928 -2.02884 D85 -1.99891 -0.00040 0.00000 -0.12108 -0.12152 -2.12044 D86 -0.03305 0.00061 0.00000 -0.00159 -0.00155 -0.03459 D87 2.59283 0.00042 0.00000 -0.00894 -0.00875 2.58408 D88 1.63263 0.00143 0.00000 -0.07007 -0.07078 1.56185 D89 1.59328 -0.00030 0.00000 -0.12231 -0.12302 1.47025 D90 -2.72404 0.00072 0.00000 -0.00281 -0.00305 -2.72709 D91 -0.09816 0.00052 0.00000 -0.01017 -0.01025 -0.10841 Item Value Threshold Converged? Maximum Force 0.024674 0.000450 NO RMS Force 0.003117 0.000300 NO Maximum Displacement 0.287898 0.001800 NO RMS Displacement 0.062925 0.001200 NO Predicted change in Energy=-5.480533D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.320890 -0.815190 0.241389 2 6 0 0.133082 -0.836556 0.552895 3 6 0 -0.991183 1.651157 0.632267 4 6 0 -1.832737 0.592238 -0.005290 5 1 0 -1.578781 -1.489205 -0.614055 6 1 0 -1.840943 -1.227851 1.153332 7 1 0 -1.894176 0.783190 -1.111499 8 1 0 -2.885201 0.669907 0.381757 9 1 0 -1.361860 2.679444 0.526193 10 1 0 0.684474 -1.760793 0.336189 11 6 0 -0.061041 1.331888 1.619515 12 1 0 0.252366 2.142611 2.296104 13 6 0 0.578335 0.072929 1.555024 14 1 0 1.497626 -0.191647 2.093661 15 8 0 2.739399 1.503953 -0.435195 16 6 0 2.312562 0.216124 -0.813293 17 8 0 3.166807 -0.655550 -0.822603 18 6 0 1.637988 2.380399 -0.537862 19 8 0 1.860197 3.549165 -0.268168 20 6 0 0.860733 0.264617 -1.128936 21 1 0 0.384881 -0.486013 -1.765915 22 6 0 0.445157 1.612318 -0.988348 23 1 0 -0.340644 2.112342 -1.560805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487121 0.000000 3 C 2.518801 2.731115 0.000000 4 C 1.517791 2.493485 1.495327 0.000000 5 H 1.119191 2.172142 3.429354 2.183459 0.000000 6 H 1.128000 2.100098 3.046685 2.157590 1.805739 7 H 2.171124 3.082784 2.146970 1.124249 2.347489 8 H 2.161547 3.377685 2.147769 1.124064 2.712958 9 H 3.506459 3.820709 1.098192 2.204684 4.327223 10 H 2.219152 1.097820 3.812728 3.462616 2.469625 11 C 2.845417 2.424357 1.393470 2.515151 3.905245 12 H 3.930086 3.453757 2.134548 3.470984 5.001222 13 C 2.474157 1.424667 2.409497 2.918481 3.434868 14 H 3.429833 2.156814 3.424292 4.013900 4.298798 15 O 4.724631 3.639670 3.883091 4.681930 5.257154 16 C 3.921471 2.779341 3.881198 4.240027 4.253281 17 O 4.614866 3.335903 4.972568 5.217319 4.822767 18 C 4.424249 3.715278 2.968760 3.940442 5.032618 19 O 5.424625 4.784518 3.541692 4.738173 6.109941 20 C 2.793430 2.137899 2.907563 2.936783 3.048315 21 H 2.654672 2.358636 3.494614 3.029893 2.487799 22 C 3.244067 2.910293 2.165866 2.682493 3.722347 23 H 3.574805 3.658982 2.333551 2.637553 3.924343 6 7 8 9 10 6 H 0.000000 7 H 3.029287 0.000000 8 H 2.299411 1.795767 0.000000 9 H 3.986198 2.561479 2.525801 0.000000 10 H 2.707301 3.900907 4.318907 4.892779 0.000000 11 C 3.152403 3.334650 3.153751 2.168730 3.430363 12 H 4.128909 4.250579 3.959534 2.454893 4.389139 13 C 2.776021 3.705148 3.705270 3.408338 2.204396 14 H 3.619942 4.767355 4.783520 4.344741 2.492417 15 O 5.564684 4.737816 5.744491 4.373371 3.933995 16 C 4.817082 4.255247 5.352645 4.622071 2.807166 17 O 5.413817 5.269438 6.311428 5.783620 2.954038 18 C 5.289855 3.918713 4.922471 3.196987 4.338505 19 O 6.207977 4.738896 5.588500 3.430608 5.472040 20 C 3.838653 2.803345 4.059369 3.675698 2.505982 21 H 3.745213 2.689468 4.079471 4.280769 2.476623 22 C 4.228429 2.484974 3.722447 2.588030 3.631742 23 H 4.557887 2.093319 3.511259 2.391662 4.432903 11 12 13 14 15 11 C 0.000000 12 H 1.101485 0.000000 13 C 1.413484 2.222394 0.000000 14 H 2.230564 2.653378 1.097828 0.000000 15 O 3.477629 3.748761 3.267874 3.288188 0.000000 16 C 3.577355 4.198107 2.938873 3.046438 1.408422 17 O 4.509196 5.103920 3.589426 3.392045 2.235222 18 C 2.939447 3.163519 3.290510 3.682396 1.411313 19 O 3.488670 3.337514 4.129336 4.438848 2.232439 20 C 3.089128 3.953210 2.705574 3.316465 2.355126 21 H 3.868429 4.840168 3.373200 4.027553 3.357758 22 C 2.671297 3.332567 2.975936 3.723005 2.362471 23 H 3.286598 3.902349 3.835638 4.694969 3.335236 16 17 18 19 20 16 C 0.000000 17 O 1.220507 0.000000 18 C 2.283637 3.411063 0.000000 19 O 3.407485 4.437821 1.219888 0.000000 20 C 1.486536 2.501705 2.330241 3.539506 0.000000 21 H 2.261954 2.942396 3.360760 4.549996 1.093446 22 C 2.338205 3.546559 1.488533 2.504470 1.417309 23 H 3.345731 4.528618 2.243491 2.929005 2.245864 21 22 23 21 H 0.000000 22 C 2.238579 0.000000 23 H 2.705533 1.093259 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 2.439292 0.888959 -0.306465 2 6 0 1.220812 1.321290 0.428331 3 6 0 1.437508 -1.383191 0.115581 4 6 0 2.368836 -0.568553 -0.724059 5 1 0 2.656584 1.545979 -1.186066 6 1 0 3.297811 1.010955 0.414955 7 1 0 2.054159 -0.637933 -1.801139 8 1 0 3.400434 -1.012099 -0.673167 9 1 0 1.403658 -2.455758 -0.117828 10 1 0 0.967666 2.389296 0.406234 11 6 0 0.977544 -0.910631 1.343130 12 1 0 0.615436 -1.658569 2.066135 13 6 0 0.797583 0.482614 1.499394 14 1 0 0.204810 0.952848 2.294835 15 8 0 -2.176782 0.032357 0.222904 16 6 0 -1.472194 1.160607 -0.239979 17 8 0 -1.958358 2.248124 0.025707 18 6 0 -1.500250 -1.122802 -0.223992 19 8 0 -2.011052 -2.189095 0.076384 20 6 0 -0.265736 0.703816 -0.978621 21 1 0 0.234152 1.340250 -1.713936 22 6 0 -0.295840 -0.713057 -0.996803 23 1 0 0.089489 -1.360367 -1.789093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2631123 0.8441079 0.6409592 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.7703193586 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.454512754657E-01 A.U. after 15 cycles Convg = 0.6727D-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 -0.000592285 0.000063747 0.002546322 2 6 0.008043584 0.022838342 0.017531588 3 6 0.000514904 -0.010192986 -0.003464755 4 6 -0.002779708 0.002570769 -0.001781697 5 1 0.001328376 0.001140003 -0.001405458 6 1 -0.001520518 -0.001637048 -0.001016959 7 1 -0.002037986 -0.000525335 -0.000218588 8 1 0.000339135 0.000880659 0.001684075 9 1 -0.000276549 0.002470117 0.000629671 10 1 0.001456744 -0.001202316 0.002179454 11 6 0.010977258 -0.016700775 -0.001930942 12 1 0.004912453 -0.005235667 0.002187045 13 6 -0.016205715 -0.002483433 -0.019600201 14 1 -0.001424577 0.006237162 0.004801830 15 8 -0.000264299 0.000662032 -0.000410413 16 6 -0.001318609 0.002277026 0.000414357 17 8 0.000101394 -0.000605426 0.000444596 18 6 0.000839364 -0.002029483 0.000279242 19 8 -0.000250018 0.000883994 0.000343365 20 6 -0.006558476 0.002861155 0.003711332 21 1 0.001661069 0.001216899 -0.002144680 22 6 0.001436212 -0.003908159 -0.002388327 23 1 0.001618246 0.000418722 -0.002390857 ------------------------------------------------------------------- Cartesian Forces: Max 0.022838342 RMS 0.005853672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022871849 RMS 0.003141183 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05050 -0.00911 0.00281 0.00555 0.00709 Eigenvalues --- 0.00915 0.01054 0.01442 0.01509 0.01680 Eigenvalues --- 0.01839 0.02035 0.02319 0.02490 0.02635 Eigenvalues --- 0.02843 0.03017 0.03167 0.03265 0.03573 Eigenvalues --- 0.03733 0.03765 0.04069 0.04487 0.05111 Eigenvalues --- 0.06065 0.06349 0.06732 0.06895 0.07209 Eigenvalues --- 0.07234 0.08069 0.09634 0.09941 0.10763 Eigenvalues --- 0.11168 0.11834 0.15110 0.15754 0.20102 Eigenvalues --- 0.25488 0.25845 0.26056 0.28386 0.28875 Eigenvalues --- 0.30494 0.30894 0.31826 0.32047 0.32247 Eigenvalues --- 0.32255 0.32335 0.33459 0.36843 0.37801 Eigenvalues --- 0.38636 0.40377 0.40447 0.44487 0.46753 Eigenvalues --- 0.52472 1.10522 1.11310 Eigenvectors required to have negative eigenvalues: R11 R7 R14 R15 D40 1 0.54581 0.42442 0.31131 0.21683 -0.17438 D20 D24 R17 D32 D44 1 0.15724 0.13160 0.12383 -0.11947 -0.11706 RFO step: Lambda0=3.773879491D-07 Lambda=-9.76043280D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.782 Iteration 1 RMS(Cart)= 0.06075281 RMS(Int)= 0.00248984 Iteration 2 RMS(Cart)= 0.00267391 RMS(Int)= 0.00077011 Iteration 3 RMS(Cart)= 0.00000315 RMS(Int)= 0.00077011 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81025 0.00198 0.00000 0.01293 0.01312 2.82337 R2 2.86821 -0.00227 0.00000 0.00923 0.00964 2.87785 R3 2.11496 0.00008 0.00000 -0.00096 -0.00096 2.11400 R4 2.13161 0.00048 0.00000 0.00040 0.00040 2.13202 R5 2.07458 0.00115 0.00000 0.00882 0.00977 2.08435 R6 2.69223 -0.02245 0.00000 -0.06415 -0.06404 2.62819 R7 4.04004 0.00009 0.00000 0.03620 0.03475 4.07479 R8 2.82576 -0.00326 0.00000 0.00035 0.00030 2.82606 R9 2.07528 0.00364 0.00000 0.01035 0.01116 2.08644 R10 2.63328 0.00347 0.00000 0.01448 0.01499 2.64827 R11 4.09289 -0.00035 0.00000 -0.01268 -0.01388 4.07901 R12 2.12452 0.00024 0.00000 -0.00064 -0.00064 2.12388 R13 2.12417 0.00032 0.00000 0.00087 0.00087 2.12504 R14 4.89067 -0.00081 0.00000 -0.00470 -0.00428 4.88639 R15 4.73562 0.00007 0.00000 0.03807 0.03852 4.77414 R16 2.08150 -0.00111 0.00000 -0.00309 -0.00309 2.07841 R17 2.67110 -0.02287 0.00000 -0.03126 -0.03056 2.64054 R18 2.07459 -0.00034 0.00000 0.00268 0.00268 2.07727 R19 2.66153 -0.00154 0.00000 -0.00036 -0.00006 2.66147 R20 2.66700 -0.00250 0.00000 -0.00790 -0.00789 2.65910 R21 2.30642 0.00050 0.00000 0.00059 0.00059 2.30701 R22 2.80915 -0.00017 0.00000 0.00020 0.00038 2.80953 R23 2.30525 0.00088 0.00000 0.00090 0.00090 2.30615 R24 2.81292 0.00042 0.00000 0.00392 0.00363 2.81655 R25 2.06631 -0.00031 0.00000 -0.00129 -0.00129 2.06502 R26 2.67833 -0.00697 0.00000 -0.01256 -0.01359 2.66474 R27 2.06596 0.00028 0.00000 0.00085 0.00085 2.06681 A1 1.95744 -0.00006 0.00000 -0.00879 -0.00988 1.94756 A2 1.95707 0.00089 0.00000 0.00541 0.00597 1.96304 A3 1.85059 -0.00059 0.00000 -0.00030 -0.00022 1.85037 A4 1.93533 -0.00077 0.00000 -0.00462 -0.00471 1.93062 A5 1.89141 0.00061 0.00000 0.00653 0.00728 1.89869 A6 1.86647 -0.00006 0.00000 0.00273 0.00256 1.86903 A7 2.05083 -0.00107 0.00000 0.00470 0.00545 2.05628 A8 2.03056 0.00105 0.00000 -0.01177 -0.01202 2.01854 A9 1.73208 0.00117 0.00000 0.00514 0.00439 1.73647 A10 2.11686 -0.00053 0.00000 0.00018 -0.00022 2.11664 A11 1.68924 0.00047 0.00000 0.01040 0.00991 1.69915 A12 2.01743 -0.00049 0.00000 0.00154 0.00104 2.01847 A13 2.11237 -0.00080 0.00000 -0.00528 -0.00524 2.10713 A14 1.61231 0.00460 0.00000 0.03612 0.03539 1.64770 A15 2.10397 0.00125 0.00000 0.00156 0.00218 2.10615 A16 1.65424 -0.00287 0.00000 -0.02868 -0.02920 1.62504 A17 1.97967 -0.00590 0.00000 -0.02392 -0.02438 1.95529 A18 1.91330 0.00261 0.00000 0.00319 0.00324 1.91654 A19 1.90060 0.00123 0.00000 0.01090 0.01117 1.91177 A20 1.90710 0.00133 0.00000 0.01781 0.01777 1.92488 A21 1.90837 0.00206 0.00000 -0.00128 -0.00091 1.90746 A22 1.85032 -0.00101 0.00000 -0.00561 -0.00572 1.84460 A23 2.04482 0.00700 0.00000 0.10458 0.10480 2.14962 A24 2.06426 0.00150 0.00000 0.00814 0.00776 2.07203 A25 2.15902 -0.00835 0.00000 -0.10758 -0.10798 2.05104 A26 2.04802 0.00412 0.00000 0.00136 0.00097 2.04899 A27 2.04090 0.00595 0.00000 0.12532 0.12561 2.16651 A28 2.17857 -0.00986 0.00000 -0.12345 -0.12358 2.05499 A29 1.88788 -0.00223 0.00000 -0.00494 -0.00497 1.88291 A30 2.02971 -0.00037 0.00000 -0.00287 -0.00293 2.02678 A31 1.89986 0.00121 0.00000 0.00442 0.00452 1.90439 A32 2.35357 -0.00083 0.00000 -0.00163 -0.00171 2.35186 A33 2.02278 -0.00005 0.00000 0.00354 0.00383 2.02661 A34 1.90388 0.00098 0.00000 0.00158 0.00099 1.90487 A35 2.35640 -0.00093 0.00000 -0.00499 -0.00471 2.35169 A36 1.71992 -0.00054 0.00000 -0.05286 -0.05201 1.66791 A37 1.52735 0.00115 0.00000 0.04741 0.04779 1.57513 A38 1.88804 -0.00042 0.00000 0.00132 -0.00086 1.88717 A39 1.48889 -0.00085 0.00000 -0.06866 -0.06821 1.42068 A40 1.32342 0.00094 0.00000 0.06798 0.06842 1.39184 A41 2.33217 -0.00023 0.00000 -0.00740 -0.01131 2.32086 A42 2.12507 -0.00066 0.00000 -0.00035 0.00007 2.12514 A43 1.87164 -0.00014 0.00000 -0.00333 -0.00391 1.86773 A44 2.19315 0.00062 0.00000 0.00215 0.00244 2.19558 A45 1.87101 0.00095 0.00000 0.03350 0.03403 1.90505 A46 1.86056 -0.00280 0.00000 -0.02305 -0.02489 1.83566 A47 1.47760 0.00121 0.00000 0.00293 0.00389 1.48149 A48 1.74127 -0.00062 0.00000 0.05476 0.05583 1.79710 A49 2.28479 -0.00150 0.00000 -0.02653 -0.02964 2.25516 A50 1.17665 0.00103 0.00000 -0.02280 -0.02150 1.15516 A51 1.86054 0.00018 0.00000 0.00190 0.00287 1.86342 A52 2.09261 -0.00153 0.00000 -0.01439 -0.01492 2.07768 A53 2.20647 0.00169 0.00000 0.00628 0.00604 2.21251 D1 -2.70322 -0.00035 0.00000 0.05532 0.05592 -2.64730 D2 0.86310 0.00107 0.00000 0.07157 0.07169 0.93479 D3 -0.92353 -0.00039 0.00000 0.06007 0.06132 -0.86221 D4 -0.51230 -0.00073 0.00000 0.04647 0.04654 -0.46577 D5 3.05402 0.00070 0.00000 0.06272 0.06231 3.11632 D6 1.26739 -0.00076 0.00000 0.05122 0.05194 1.31933 D7 1.51872 -0.00069 0.00000 0.05239 0.05262 1.57134 D8 -1.19814 0.00073 0.00000 0.06864 0.06839 -1.12975 D9 -2.98477 -0.00073 0.00000 0.05713 0.05802 -2.92675 D10 -0.41030 0.00197 0.00000 -0.06640 -0.06598 -0.47628 D11 1.72656 0.00151 0.00000 -0.05768 -0.05766 1.66890 D12 -2.53951 0.00242 0.00000 -0.05653 -0.05641 -2.59592 D13 -2.61307 0.00143 0.00000 -0.06318 -0.06268 -2.67575 D14 -0.47621 0.00097 0.00000 -0.05446 -0.05437 -0.53058 D15 1.54091 0.00188 0.00000 -0.05331 -0.05312 1.48779 D16 1.62656 0.00158 0.00000 -0.06777 -0.06745 1.55911 D17 -2.51976 0.00112 0.00000 -0.05904 -0.05914 -2.57889 D18 -0.50264 0.00203 0.00000 -0.05790 -0.05789 -0.56053 D19 -0.61688 -0.00099 0.00000 -0.02929 -0.02872 -0.64560 D20 2.70482 -0.00110 0.00000 -0.03409 -0.03403 2.67079 D21 2.96666 0.00061 0.00000 -0.01339 -0.01368 2.95297 D22 0.00517 0.00050 0.00000 -0.01819 -0.01900 -0.01382 D23 1.19565 0.00086 0.00000 -0.02069 -0.02142 1.17422 D24 -1.76584 0.00075 0.00000 -0.02549 -0.02674 -1.79257 D25 -3.12747 0.00147 0.00000 0.04920 0.04949 -3.07798 D26 -1.00255 0.00095 0.00000 0.05374 0.05314 -0.94940 D27 1.21159 0.00197 0.00000 0.07421 0.07460 1.28619 D28 1.09324 0.00001 0.00000 0.05769 0.05848 1.15172 D29 -3.06502 -0.00051 0.00000 0.06223 0.06213 -3.00289 D30 -0.85089 0.00051 0.00000 0.08269 0.08359 -0.76730 D31 -3.08134 0.00117 0.00000 0.05627 0.05570 -3.02564 D32 1.06156 0.00091 0.00000 0.05556 0.05554 1.11709 D33 -0.95646 0.00023 0.00000 0.05307 0.05294 -0.90352 D34 -0.27061 0.00126 0.00000 0.04959 0.04972 -0.22089 D35 -2.41090 0.00100 0.00000 0.04888 0.04956 -2.36134 D36 1.85426 0.00032 0.00000 0.04638 0.04697 1.90124 D37 1.42283 0.00062 0.00000 0.03742 0.03636 1.45919 D38 -0.71746 0.00035 0.00000 0.03672 0.03621 -0.68126 D39 -2.73548 -0.00033 0.00000 0.03422 0.03361 -2.70187 D40 -2.76129 0.00094 0.00000 0.01483 0.01539 -2.74590 D41 0.55901 0.00091 0.00000 -0.00379 -0.00414 0.55487 D42 0.03315 0.00068 0.00000 0.00773 0.00880 0.04196 D43 -2.92974 0.00065 0.00000 -0.01089 -0.01072 -2.94045 D44 1.85203 -0.00259 0.00000 -0.00930 -0.00763 1.84440 D45 -1.11086 -0.00262 0.00000 -0.02792 -0.02715 -1.13801 D46 -2.92997 -0.00264 0.00000 0.07331 0.07413 -2.85584 D47 -0.94285 -0.00331 0.00000 0.08015 0.08091 -0.86194 D48 1.26444 -0.00147 0.00000 0.08522 0.08591 1.35034 D49 -0.81091 -0.00317 0.00000 0.06958 0.06972 -0.74119 D50 1.17620 -0.00384 0.00000 0.07642 0.07650 1.25271 D51 -2.89969 -0.00200 0.00000 0.08149 0.08150 -2.81819 D52 -0.10143 0.00057 0.00000 -0.00181 -0.00198 -0.10341 D53 2.84437 0.00265 0.00000 0.03308 0.03044 2.87481 D54 -3.05175 -0.00123 0.00000 -0.04606 -0.04307 -3.09483 D55 -0.10595 0.00085 0.00000 -0.01117 -0.01065 -0.11661 D56 3.09904 0.00088 0.00000 -0.00538 -0.00469 3.09435 D57 -0.03358 0.00064 0.00000 0.00210 0.00261 -0.03097 D58 -3.11501 -0.00126 0.00000 -0.01865 -0.01934 -3.13435 D59 0.01193 -0.00094 0.00000 -0.01083 -0.01132 0.00061 D60 -1.91401 0.00070 0.00000 0.02828 0.02921 -1.88479 D61 -2.30202 0.00056 0.00000 0.04061 0.04140 -2.26062 D62 2.75703 -0.00022 0.00000 0.00504 0.00508 2.76211 D63 0.04323 -0.00001 0.00000 0.00782 0.00752 0.05075 D64 1.23894 0.00039 0.00000 0.03773 0.03843 1.27737 D65 0.85092 0.00025 0.00000 0.05006 0.05062 0.90154 D66 -0.37321 -0.00052 0.00000 0.01449 0.01430 -0.35891 D67 -3.08701 -0.00032 0.00000 0.01727 0.01674 -3.07027 D68 2.00229 -0.00176 0.00000 0.00567 0.00475 2.00704 D69 2.42607 -0.00117 0.00000 0.01995 0.01931 2.44538 D70 0.01516 0.00092 0.00000 0.01565 0.01606 0.03122 D71 -2.64444 -0.00027 0.00000 0.02418 0.02403 -2.62040 D72 -1.15795 -0.00134 0.00000 0.01575 0.01502 -1.14293 D73 -0.73417 -0.00075 0.00000 0.03003 0.02958 -0.70459 D74 3.13811 0.00134 0.00000 0.02573 0.02632 -3.11875 D75 0.47851 0.00015 0.00000 0.03426 0.03430 0.51281 D76 -0.18922 -0.00121 0.00000 -0.10288 -0.10275 -0.29198 D77 -0.28082 0.00068 0.00000 -0.14015 -0.13947 -0.42029 D78 1.80502 -0.00133 0.00000 -0.07442 -0.07425 1.73077 D79 -1.85948 -0.00125 0.00000 -0.09126 -0.09071 -1.95019 D80 -0.27973 -0.00186 0.00000 -0.14985 -0.14923 -0.42896 D81 -0.37133 0.00003 0.00000 -0.18712 -0.18595 -0.55728 D82 1.71451 -0.00198 0.00000 -0.12139 -0.12073 1.59378 D83 -1.94999 -0.00190 0.00000 -0.13822 -0.13719 -2.08718 D84 -2.02884 -0.00036 0.00000 -0.04225 -0.04231 -2.07114 D85 -2.12044 0.00152 0.00000 -0.07952 -0.07902 -2.19946 D86 -0.03459 -0.00049 0.00000 -0.01379 -0.01380 -0.04840 D87 2.58408 -0.00040 0.00000 -0.03062 -0.03026 2.55382 D88 1.56185 0.00026 0.00000 -0.03847 -0.03890 1.52296 D89 1.47025 0.00215 0.00000 -0.07574 -0.07561 1.39464 D90 -2.72709 0.00014 0.00000 -0.01001 -0.01039 -2.73748 D91 -0.10841 0.00022 0.00000 -0.02684 -0.02685 -0.13526 Item Value Threshold Converged? Maximum Force 0.022872 0.000450 NO RMS Force 0.003141 0.000300 NO Maximum Displacement 0.302685 0.001800 NO RMS Displacement 0.061162 0.001200 NO Predicted change in Energy=-5.916666D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.310996 -0.833128 0.286144 2 6 0 0.157548 -0.810030 0.560136 3 6 0 -1.021044 1.634174 0.590339 4 6 0 -1.841514 0.555970 -0.042734 5 1 0 -1.584400 -1.560016 -0.519049 6 1 0 -1.799547 -1.192849 1.237346 7 1 0 -1.876323 0.696372 -1.157297 8 1 0 -2.906145 0.644753 0.308314 9 1 0 -1.417127 2.659520 0.486367 10 1 0 0.736118 -1.723589 0.342744 11 6 0 -0.079814 1.328550 1.582614 12 1 0 0.278456 2.063019 2.318730 13 6 0 0.574944 0.095260 1.529929 14 1 0 1.477666 -0.031473 2.144236 15 8 0 2.750399 1.447963 -0.425817 16 6 0 2.273289 0.193700 -0.853315 17 8 0 3.097776 -0.704993 -0.907821 18 6 0 1.681263 2.360767 -0.487213 19 8 0 1.933739 3.507059 -0.153214 20 6 0 0.823128 0.303904 -1.161993 21 1 0 0.319908 -0.406812 -1.822131 22 6 0 0.463330 1.654689 -0.976642 23 1 0 -0.284501 2.216669 -1.543318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494064 0.000000 3 C 2.502835 2.713692 0.000000 4 C 1.522894 2.495128 1.495485 0.000000 5 H 1.118683 2.182088 3.427968 2.184121 0.000000 6 H 1.128214 2.106036 3.002789 2.167657 1.807214 7 H 2.177726 3.058669 2.159908 1.123910 2.363021 8 H 2.174656 3.400886 2.147580 1.124525 2.700472 9 H 3.499992 3.810882 1.104095 2.210197 4.340890 10 H 2.233114 1.102992 3.797827 3.462539 2.480776 11 C 2.805262 2.382294 1.401403 2.518377 3.876156 12 H 3.878844 3.370709 2.204528 3.513116 4.964837 13 C 2.442473 1.390779 2.407958 2.919725 3.406027 14 H 3.445547 2.204140 3.381202 4.018070 4.336563 15 O 4.712239 3.576802 3.910375 4.693408 5.277037 16 C 3.898697 2.735265 3.874497 4.209500 4.250767 17 O 4.569381 3.287989 4.967984 5.170589 4.775457 18 C 4.444396 3.670504 2.998586 3.983065 5.102755 19 O 5.436779 4.722391 3.576495 4.793086 6.179514 20 C 2.818586 2.156287 2.870759 2.901137 3.111875 21 H 2.699336 2.421600 3.432752 2.960566 2.579592 22 C 3.306372 2.920622 2.158522 2.718763 3.838870 23 H 3.701605 3.712254 2.331156 2.726529 4.123374 6 7 8 9 10 6 H 0.000000 7 H 3.051126 0.000000 8 H 2.337615 1.791986 0.000000 9 H 3.943471 2.601238 2.511606 0.000000 10 H 2.740729 3.864089 4.344688 4.885563 0.000000 11 C 3.071506 3.336795 3.174833 2.182119 3.393902 12 H 4.011006 4.312025 4.024293 2.566782 4.295622 13 C 2.717175 3.686628 3.729915 3.410688 2.177979 14 H 3.593240 4.762260 4.800593 4.286000 2.580411 15 O 5.517429 4.744102 5.760260 4.434887 3.834939 16 C 4.783448 4.190985 5.327229 4.636182 2.733029 17 O 5.368754 5.173753 6.272788 5.800694 2.859874 18 C 5.264820 3.984424 4.962044 3.261461 4.273650 19 O 6.161187 4.839908 5.641833 3.515066 5.388872 20 C 3.856880 2.727835 4.023115 3.644826 2.526367 21 H 3.803991 2.546065 4.006495 4.212938 2.567843 22 C 4.258031 2.534755 3.744923 2.585768 3.637026 23 H 4.653199 2.234772 3.573860 2.366131 4.486036 11 12 13 14 15 11 C 0.000000 12 H 1.099849 0.000000 13 C 1.397315 2.140604 0.000000 14 H 2.142622 2.419804 1.099246 0.000000 15 O 3.472486 3.744508 3.222942 3.227036 0.000000 16 C 3.571936 4.187551 2.928125 3.109507 1.408391 17 O 4.520469 5.101087 3.598293 3.520432 2.233432 18 C 2.907068 3.151164 3.228827 3.562132 1.407136 19 O 3.437062 3.306920 4.039761 4.243524 2.231843 20 C 3.065627 3.937840 2.711379 3.387042 2.359068 21 H 3.842336 4.821671 3.399033 4.148898 3.361126 22 C 2.636506 3.325716 2.954180 3.689431 2.361531 23 H 3.256086 3.905885 3.831954 4.664486 3.324205 16 17 18 19 20 16 C 0.000000 17 O 1.220819 0.000000 18 C 2.276116 3.403278 0.000000 19 O 3.403496 4.434613 1.220363 0.000000 20 C 1.486740 2.501300 2.328607 3.537131 0.000000 21 H 2.261618 2.939630 3.360771 4.550618 1.092762 22 C 2.329302 3.537392 1.490452 2.504278 1.410117 23 H 3.333286 4.514395 2.236146 2.918576 2.242971 21 22 23 21 H 0.000000 22 C 2.232758 0.000000 23 H 2.706603 1.093707 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 2.444742 0.908464 -0.205045 2 6 0 1.182232 1.277077 0.503771 3 6 0 1.457348 -1.379838 0.024984 4 6 0 2.381139 -0.507020 -0.763225 5 1 0 2.711689 1.637768 -1.010220 6 1 0 3.262701 0.956795 0.570502 7 1 0 2.064368 -0.477504 -1.841168 8 1 0 3.410972 -0.958679 -0.761194 9 1 0 1.452108 -2.447422 -0.256554 10 1 0 0.898536 2.342657 0.529214 11 6 0 0.974559 -0.967567 1.274335 12 1 0 0.609577 -1.668342 2.039430 13 6 0 0.771214 0.396536 1.498748 14 1 0 0.162211 0.687148 2.366504 15 8 0 -2.171121 0.064034 0.226166 16 6 0 -1.444746 1.172300 -0.251004 17 8 0 -1.911719 2.271161 0.003634 18 6 0 -1.518758 -1.102317 -0.214376 19 8 0 -2.031830 -2.160510 0.111616 20 6 0 -0.251909 0.688754 -0.995125 21 1 0 0.257112 1.312681 -1.733868 22 6 0 -0.318017 -0.719733 -1.010176 23 1 0 0.021265 -1.382514 -1.811301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2722576 0.8468182 0.6449228 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4662404023 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.457844357261E-01 A.U. after 15 cycles Convg = 0.5997D-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 -0.000413482 0.002008310 -0.001762233 2 6 0.000577062 -0.007443890 -0.001379229 3 6 0.006463470 -0.001005288 0.006479329 4 6 0.000323260 -0.000582482 0.000816771 5 1 0.001989010 0.000982521 -0.001299396 6 1 -0.001425367 -0.000965580 -0.001681568 7 1 0.000035131 0.000532471 0.000250226 8 1 0.001059708 -0.000020438 0.002002059 9 1 0.001577527 -0.001379957 0.001311636 10 1 -0.001087364 0.000593171 0.000863651 11 6 -0.005820115 0.001666774 -0.002197217 12 1 -0.002579837 0.004787098 -0.002833714 13 6 0.001207840 0.005655458 0.003673130 14 1 0.001112145 -0.005024534 -0.001349393 15 8 0.000581635 0.000145801 -0.000109115 16 6 0.000553990 -0.001425711 -0.001342980 17 8 -0.000099108 -0.000624454 0.000734755 18 6 -0.000859444 0.001332979 0.002368491 19 8 -0.000081586 0.000413596 -0.000424203 20 6 -0.000800802 -0.000065749 0.001606257 21 1 0.000956854 -0.000071133 0.000148461 22 6 -0.003375400 0.000982357 -0.004177423 23 1 0.000104873 -0.000491321 -0.001698297 ------------------------------------------------------------------- Cartesian Forces: Max 0.007443890 RMS 0.002354402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007401116 RMS 0.001439342 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05029 -0.00263 0.00233 0.00556 0.00710 Eigenvalues --- 0.00911 0.01069 0.01400 0.01537 0.01696 Eigenvalues --- 0.01853 0.02032 0.02376 0.02506 0.02642 Eigenvalues --- 0.02847 0.03012 0.03161 0.03308 0.03578 Eigenvalues --- 0.03732 0.03771 0.04070 0.04486 0.05116 Eigenvalues --- 0.06153 0.06737 0.06905 0.07148 0.07242 Eigenvalues --- 0.07938 0.08099 0.09703 0.10004 0.10771 Eigenvalues --- 0.11154 0.11828 0.15108 0.15647 0.20091 Eigenvalues --- 0.25363 0.25770 0.26013 0.28376 0.28865 Eigenvalues --- 0.30449 0.31093 0.31828 0.32052 0.32247 Eigenvalues --- 0.32273 0.32335 0.33459 0.36808 0.37741 Eigenvalues --- 0.38997 0.40420 0.40453 0.44731 0.46913 Eigenvalues --- 0.52937 1.10522 1.11311 Eigenvectors required to have negative eigenvalues: R11 R7 R14 R15 D40 1 0.54354 0.42577 0.31167 0.21792 -0.17592 D20 D24 R17 D32 D44 1 0.15816 0.13339 0.12387 -0.11871 -0.11702 RFO step: Lambda0=7.866471538D-06 Lambda=-4.71838125D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07611079 RMS(Int)= 0.00306294 Iteration 2 RMS(Cart)= 0.00381715 RMS(Int)= 0.00102081 Iteration 3 RMS(Cart)= 0.00000700 RMS(Int)= 0.00102079 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82337 -0.00068 0.00000 -0.00502 -0.00483 2.81855 R2 2.87785 -0.00188 0.00000 -0.00205 -0.00154 2.87631 R3 2.11400 -0.00019 0.00000 0.00237 0.00237 2.11638 R4 2.13202 -0.00049 0.00000 -0.00102 -0.00102 2.13100 R5 2.08435 -0.00120 0.00000 -0.00404 -0.00275 2.08160 R6 2.62819 0.00498 0.00000 0.00978 0.00988 2.63807 R7 4.07479 -0.00021 0.00000 0.01606 0.01455 4.08934 R8 2.82606 -0.00094 0.00000 -0.00301 -0.00286 2.82319 R9 2.08644 -0.00123 0.00000 -0.00435 -0.00348 2.08296 R10 2.64827 -0.00740 0.00000 -0.00823 -0.00759 2.64068 R11 4.07901 0.00023 0.00000 -0.00866 -0.01007 4.06895 R12 2.12388 -0.00018 0.00000 -0.00050 -0.00050 2.12338 R13 2.12504 -0.00038 0.00000 0.00027 0.00027 2.12531 R14 4.88639 -0.00034 0.00000 -0.02597 -0.02538 4.86102 R15 4.77414 0.00005 0.00000 0.02740 0.02766 4.80180 R16 2.07841 0.00046 0.00000 0.00145 0.00145 2.07987 R17 2.64054 0.00577 0.00000 0.00245 0.00325 2.64379 R18 2.07727 0.00074 0.00000 0.00045 0.00045 2.07772 R19 2.66147 0.00137 0.00000 -0.00006 0.00045 2.66193 R20 2.65910 0.00126 0.00000 0.00124 0.00150 2.66061 R21 2.30701 0.00036 0.00000 -0.00019 -0.00019 2.30683 R22 2.80953 0.00042 0.00000 0.00104 0.00110 2.81063 R23 2.30615 0.00026 0.00000 -0.00008 -0.00008 2.30607 R24 2.81655 0.00043 0.00000 0.00073 0.00038 2.81693 R25 2.06502 -0.00048 0.00000 -0.00017 -0.00017 2.06485 R26 2.66474 0.00079 0.00000 0.00266 0.00100 2.66574 R27 2.06681 0.00056 0.00000 -0.00039 -0.00039 2.06642 A1 1.94756 -0.00028 0.00000 0.02313 0.01889 1.96645 A2 1.96304 -0.00091 0.00000 -0.01748 -0.01586 1.94718 A3 1.85037 0.00114 0.00000 0.00512 0.00598 1.85636 A4 1.93062 0.00126 0.00000 -0.00466 -0.00364 1.92697 A5 1.89869 -0.00126 0.00000 -0.00274 -0.00133 1.89736 A6 1.86903 -0.00001 0.00000 -0.00374 -0.00439 1.86464 A7 2.05628 0.00039 0.00000 -0.01094 -0.00979 2.04649 A8 2.01854 -0.00004 0.00000 0.02917 0.02786 2.04640 A9 1.73647 -0.00208 0.00000 -0.02678 -0.02798 1.70849 A10 2.11664 0.00012 0.00000 -0.00645 -0.00639 2.11025 A11 1.69915 0.00048 0.00000 -0.00909 -0.00884 1.69031 A12 2.01847 -0.00024 0.00000 0.00329 0.00322 2.02169 A13 2.10713 0.00153 0.00000 -0.00037 -0.00160 2.10553 A14 1.64770 -0.00245 0.00000 0.00050 -0.00086 1.64684 A15 2.10615 -0.00125 0.00000 -0.01027 -0.00903 2.09713 A16 1.62504 0.00220 0.00000 0.02930 0.02928 1.65432 A17 1.95529 0.00184 0.00000 0.02179 0.01839 1.97367 A18 1.91654 -0.00001 0.00000 -0.00433 -0.00369 1.91285 A19 1.91177 -0.00083 0.00000 -0.00545 -0.00392 1.90785 A20 1.92488 -0.00142 0.00000 -0.00833 -0.00748 1.91739 A21 1.90746 -0.00053 0.00000 -0.01163 -0.01042 1.89704 A22 1.84460 0.00089 0.00000 0.00690 0.00631 1.85091 A23 2.14962 -0.00614 0.00000 -0.03279 -0.03244 2.11718 A24 2.07203 -0.00001 0.00000 -0.00140 -0.00213 2.06990 A25 2.05104 0.00610 0.00000 0.03169 0.03185 2.08290 A26 2.04899 -0.00147 0.00000 0.00684 0.00571 2.05470 A27 2.16651 -0.00474 0.00000 -0.03613 -0.03560 2.13091 A28 2.05499 0.00614 0.00000 0.02947 0.03001 2.08500 A29 1.88291 0.00049 0.00000 0.00117 0.00119 1.88410 A30 2.02678 0.00047 0.00000 0.00050 0.00061 2.02739 A31 1.90439 -0.00044 0.00000 -0.00111 -0.00133 1.90305 A32 2.35186 -0.00003 0.00000 0.00074 0.00083 2.35269 A33 2.02661 0.00068 0.00000 -0.00026 0.00014 2.02675 A34 1.90487 -0.00074 0.00000 0.00065 -0.00014 1.90472 A35 2.35169 0.00006 0.00000 -0.00043 -0.00004 2.35165 A36 1.66791 0.00003 0.00000 0.01846 0.01924 1.68716 A37 1.57513 -0.00050 0.00000 -0.01719 -0.01669 1.55845 A38 1.88717 0.00040 0.00000 0.00597 0.00395 1.89112 A39 1.42068 0.00006 0.00000 0.04479 0.04554 1.46622 A40 1.39184 -0.00039 0.00000 -0.04459 -0.04354 1.34830 A41 2.32086 0.00008 0.00000 0.01234 0.00873 2.32960 A42 2.12514 -0.00045 0.00000 -0.00570 -0.00561 2.11954 A43 1.86773 0.00008 0.00000 0.00199 0.00170 1.86943 A44 2.19558 0.00040 0.00000 0.00151 0.00200 2.19759 A45 1.90505 -0.00116 0.00000 -0.06220 -0.06100 1.84404 A46 1.83566 -0.00010 0.00000 0.02016 0.01751 1.85317 A47 1.48149 0.00093 0.00000 0.02999 0.03098 1.51246 A48 1.79710 -0.00093 0.00000 -0.08725 -0.08571 1.71139 A49 2.25516 -0.00037 0.00000 0.03388 0.02905 2.28420 A50 1.15516 0.00115 0.00000 0.05333 0.05470 1.20986 A51 1.86342 0.00060 0.00000 -0.00148 -0.00044 1.86298 A52 2.07768 0.00015 0.00000 0.00906 0.00909 2.08678 A53 2.21251 -0.00072 0.00000 -0.00444 -0.00536 2.20715 D1 -2.64730 -0.00127 0.00000 -0.09833 -0.09752 -2.74482 D2 0.93479 -0.00235 0.00000 -0.12335 -0.12339 0.81140 D3 -0.86221 -0.00178 0.00000 -0.10695 -0.10546 -0.96766 D4 -0.46577 -0.00051 0.00000 -0.09994 -0.10003 -0.56580 D5 3.11632 -0.00158 0.00000 -0.12497 -0.12590 2.99042 D6 1.31933 -0.00102 0.00000 -0.10857 -0.10797 1.21136 D7 1.57134 -0.00030 0.00000 -0.11060 -0.11007 1.46128 D8 -1.12975 -0.00138 0.00000 -0.13562 -0.13594 -1.26569 D9 -2.92675 -0.00081 0.00000 -0.11922 -0.11800 -3.04475 D10 -0.47628 0.00057 0.00000 0.15271 0.15322 -0.32305 D11 1.66890 0.00001 0.00000 0.15400 0.15370 1.82260 D12 -2.59592 0.00060 0.00000 0.15675 0.15698 -2.43894 D13 -2.67575 0.00100 0.00000 0.16180 0.16268 -2.51308 D14 -0.53058 0.00045 0.00000 0.16309 0.16315 -0.36742 D15 1.48779 0.00103 0.00000 0.16584 0.16643 1.65422 D16 1.55911 0.00103 0.00000 0.17068 0.17088 1.72999 D17 -2.57889 0.00048 0.00000 0.17197 0.17135 -2.40754 D18 -0.56053 0.00106 0.00000 0.17472 0.17463 -0.38590 D19 -0.64560 0.00103 0.00000 0.02144 0.02215 -0.62344 D20 2.67079 0.00088 0.00000 0.01700 0.01811 2.68890 D21 2.95297 -0.00016 0.00000 -0.00375 -0.00425 2.94872 D22 -0.01382 -0.00031 0.00000 -0.00819 -0.00829 -0.02212 D23 1.17422 -0.00110 0.00000 -0.00640 -0.00777 1.16645 D24 -1.79257 -0.00125 0.00000 -0.01084 -0.01182 -1.80439 D25 -3.07798 0.00030 0.00000 -0.05436 -0.05532 -3.13331 D26 -0.94940 -0.00021 0.00000 -0.06091 -0.06185 -1.01125 D27 1.28619 0.00012 0.00000 -0.06491 -0.06561 1.22058 D28 1.15172 0.00071 0.00000 -0.07613 -0.07581 1.07591 D29 -3.00289 0.00020 0.00000 -0.08268 -0.08233 -3.08522 D30 -0.76730 0.00052 0.00000 -0.08668 -0.08609 -0.85339 D31 -3.02564 -0.00038 0.00000 -0.08419 -0.08525 -3.11089 D32 1.11709 -0.00063 0.00000 -0.08787 -0.08793 1.02917 D33 -0.90352 -0.00059 0.00000 -0.08473 -0.08538 -0.98890 D34 -0.22089 -0.00049 0.00000 -0.10941 -0.10963 -0.33052 D35 -2.36134 -0.00075 0.00000 -0.11309 -0.11231 -2.47365 D36 1.90124 -0.00070 0.00000 -0.10996 -0.10977 1.79147 D37 1.45919 0.00082 0.00000 -0.07482 -0.07606 1.38313 D38 -0.68126 0.00057 0.00000 -0.07850 -0.07874 -0.76000 D39 -2.70187 0.00061 0.00000 -0.07536 -0.07619 -2.77806 D40 -2.74590 -0.00080 0.00000 -0.00356 -0.00410 -2.75001 D41 0.55487 -0.00096 0.00000 0.01233 0.01183 0.56670 D42 0.04196 -0.00069 0.00000 -0.02733 -0.02711 0.01485 D43 -2.94045 -0.00085 0.00000 -0.01144 -0.01118 -2.95163 D44 1.84440 0.00054 0.00000 -0.02185 -0.02065 1.82375 D45 -1.13801 0.00037 0.00000 -0.00596 -0.00472 -1.14273 D46 -2.85584 -0.00070 0.00000 -0.07353 -0.07237 -2.92822 D47 -0.86194 -0.00058 0.00000 -0.09333 -0.09182 -0.95376 D48 1.35034 -0.00108 0.00000 -0.08797 -0.08620 1.26415 D49 -0.74119 0.00085 0.00000 -0.07024 -0.07025 -0.81144 D50 1.25271 0.00097 0.00000 -0.09004 -0.08969 1.16302 D51 -2.81819 0.00047 0.00000 -0.08468 -0.08407 -2.90226 D52 -0.10341 0.00048 0.00000 0.02969 0.02960 -0.07381 D53 2.87481 -0.00045 0.00000 0.02724 0.02687 2.90168 D54 -3.09483 0.00141 0.00000 0.05041 0.05102 -3.04380 D55 -0.11661 0.00049 0.00000 0.04796 0.04829 -0.06831 D56 3.09435 0.00031 0.00000 0.01616 0.01720 3.11155 D57 -0.03097 0.00003 0.00000 0.00974 0.01041 -0.02056 D58 -3.13435 0.00001 0.00000 0.00780 0.00722 -3.12713 D59 0.00061 -0.00021 0.00000 0.00364 0.00310 0.00371 D60 -1.88479 -0.00029 0.00000 -0.03348 -0.03227 -1.91706 D61 -2.26062 0.00006 0.00000 -0.04538 -0.04356 -2.30418 D62 2.76211 0.00035 0.00000 -0.02391 -0.02370 2.73841 D63 0.05075 0.00016 0.00000 -0.01992 -0.02050 0.03026 D64 1.27737 -0.00065 0.00000 -0.04160 -0.04084 1.23653 D65 0.90154 -0.00030 0.00000 -0.05350 -0.05214 0.84940 D66 -0.35891 -0.00002 0.00000 -0.03202 -0.03228 -0.39119 D67 -3.07027 -0.00020 0.00000 -0.02804 -0.02907 -3.09934 D68 2.00704 -0.00004 0.00000 -0.02317 -0.02418 1.98286 D69 2.44538 -0.00038 0.00000 -0.03697 -0.03696 2.40842 D70 0.03122 0.00033 0.00000 -0.01617 -0.01596 0.01526 D71 -2.62040 0.00047 0.00000 -0.01978 -0.01964 -2.64004 D72 -1.14293 -0.00032 0.00000 -0.02843 -0.02939 -1.17232 D73 -0.70459 -0.00067 0.00000 -0.04222 -0.04217 -0.74676 D74 -3.11875 0.00004 0.00000 -0.02143 -0.02117 -3.13992 D75 0.51281 0.00018 0.00000 -0.02504 -0.02485 0.48796 D76 -0.29198 0.00099 0.00000 0.10697 0.10673 -0.18525 D77 -0.42029 0.00098 0.00000 0.15347 0.15451 -0.26578 D78 1.73077 -0.00010 0.00000 0.04503 0.04532 1.77610 D79 -1.95019 0.00011 0.00000 0.05409 0.05481 -1.89539 D80 -0.42896 0.00096 0.00000 0.15320 0.15337 -0.27560 D81 -0.55728 0.00095 0.00000 0.19970 0.20115 -0.35613 D82 1.59378 -0.00014 0.00000 0.09126 0.09196 1.68575 D83 -2.08718 0.00008 0.00000 0.10031 0.10144 -1.98574 D84 -2.07114 0.00078 0.00000 0.08323 0.08291 -1.98824 D85 -2.19946 0.00077 0.00000 0.12973 0.13069 -2.06877 D86 -0.04840 -0.00032 0.00000 0.02129 0.02150 -0.02689 D87 2.55382 -0.00010 0.00000 0.03034 0.03099 2.58481 D88 1.52296 0.00086 0.00000 0.08970 0.08871 1.61167 D89 1.39464 0.00085 0.00000 0.13620 0.13649 1.53113 D90 -2.73748 -0.00024 0.00000 0.02776 0.02731 -2.71018 D91 -0.13526 -0.00002 0.00000 0.03681 0.03679 -0.09847 Item Value Threshold Converged? Maximum Force 0.007401 0.000450 NO RMS Force 0.001439 0.000300 NO Maximum Displacement 0.316533 0.001800 NO RMS Displacement 0.076121 0.001200 NO Predicted change in Energy=-4.067737D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.319195 -0.815290 0.226176 2 6 0 0.132506 -0.836006 0.567844 3 6 0 -0.972464 1.647938 0.605695 4 6 0 -1.852073 0.594728 0.014947 5 1 0 -1.541208 -1.454440 -0.666270 6 1 0 -1.858251 -1.278336 1.101768 7 1 0 -1.990024 0.784831 -1.083875 8 1 0 -2.874519 0.678862 0.475816 9 1 0 -1.331235 2.685307 0.505150 10 1 0 0.685240 -1.766993 0.365042 11 6 0 -0.031886 1.322392 1.586524 12 1 0 0.356479 2.082638 2.281189 13 6 0 0.572690 0.061508 1.542285 14 1 0 1.465982 -0.131636 2.153505 15 8 0 2.721349 1.511142 -0.409692 16 6 0 2.298982 0.220941 -0.785496 17 8 0 3.150570 -0.653265 -0.758648 18 6 0 1.623196 2.382485 -0.540435 19 8 0 1.830395 3.553149 -0.265131 20 6 0 0.856870 0.268471 -1.146289 21 1 0 0.408405 -0.481666 -1.802110 22 6 0 0.441001 1.610324 -1.018174 23 1 0 -0.326658 2.112394 -1.613466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491510 0.000000 3 C 2.516297 2.718891 0.000000 4 C 1.522080 2.508236 1.493970 0.000000 5 H 1.119938 2.169520 3.400899 2.181692 0.000000 6 H 1.127676 2.108042 3.097384 2.165546 1.804850 7 H 2.174081 3.140131 2.152911 1.123645 2.321672 8 H 2.171139 3.368307 2.138642 1.124667 2.762798 9 H 3.511716 3.813937 1.102252 2.209545 4.307414 10 H 2.223237 1.101536 3.803637 3.483999 2.473533 11 C 2.842076 2.392366 1.397388 2.512455 3.881228 12 H 3.927971 3.391784 2.182278 3.496775 4.979925 13 C 2.465796 1.396005 2.404467 2.914886 3.412386 14 H 3.455314 2.188291 3.392436 4.013792 4.329450 15 O 4.705594 3.628607 3.833273 4.683623 5.199029 16 C 3.897238 2.764469 3.830678 4.244018 4.191441 17 O 4.579840 3.301771 4.914914 5.213672 4.760588 18 C 4.412610 3.716064 2.930977 3.947407 4.975066 19 O 5.407824 4.779264 3.499170 4.731942 6.050171 20 C 2.791677 2.163984 2.884240 2.965347 2.991592 21 H 2.685117 2.412128 3.498505 3.093555 2.457115 22 C 3.245043 2.931750 2.153195 2.712372 3.666847 23 H 3.597325 3.696216 2.357427 2.698505 3.885179 6 7 8 9 10 6 H 0.000000 7 H 3.008497 0.000000 8 H 2.292432 1.796162 0.000000 9 H 4.042792 2.563360 2.531483 0.000000 10 H 2.692749 3.970919 4.320459 4.889660 0.000000 11 C 3.214714 3.354743 3.119033 2.171454 3.398616 12 H 4.194308 4.302794 3.958448 2.523074 4.312698 13 C 2.810465 3.739975 3.660838 3.403660 2.177610 14 H 3.670368 4.823331 4.723505 4.298449 2.546086 15 O 5.571215 4.814466 5.726304 4.317295 3.936003 16 C 4.805433 4.336194 5.344691 4.573549 2.807095 17 O 5.379605 5.347859 6.292866 5.729732 2.929321 18 C 5.312148 3.987880 4.915744 3.148589 4.349462 19 O 6.230391 4.788479 5.562980 3.367847 5.478359 20 C 3.849449 2.894016 4.089366 3.654607 2.541002 21 H 3.768942 2.805769 4.160933 4.287134 2.534808 22 C 4.257355 2.568197 3.753971 2.572338 3.657760 23 H 4.606010 2.193098 3.593287 2.413699 4.470802 11 12 13 14 15 11 C 0.000000 12 H 1.100619 0.000000 13 C 1.399035 2.162798 0.000000 14 H 2.163163 2.479982 1.099484 0.000000 15 O 3.405996 3.627679 3.244748 3.293120 0.000000 16 C 3.503230 4.079680 2.902425 3.075049 1.408631 17 O 4.419398 4.953052 3.528549 3.404492 2.233978 18 C 2.896040 3.107418 3.290627 3.688202 1.407932 19 O 3.445721 3.289160 4.127970 4.422696 2.232597 20 C 3.060867 3.910141 2.711462 3.379312 2.358620 21 H 3.864107 4.822000 3.392198 4.109487 3.355566 22 C 2.662889 3.334070 2.995350 3.760925 2.362218 23 H 3.309219 3.954226 3.869590 4.737014 3.331805 16 17 18 19 20 16 C 0.000000 17 O 1.220720 0.000000 18 C 2.277941 3.405329 0.000000 19 O 3.404991 4.436253 1.220319 0.000000 20 C 1.487320 2.502184 2.328813 3.537415 0.000000 21 H 2.258638 2.939001 3.357217 4.545778 1.092670 22 C 2.331656 3.540191 1.490655 2.504408 1.410649 23 H 3.340227 4.524455 2.241935 2.923468 2.240322 21 22 23 21 H 0.000000 22 C 2.234288 0.000000 23 H 2.702785 1.093502 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 2.444087 0.849755 -0.318630 2 6 0 1.236247 1.311109 0.424928 3 6 0 1.386532 -1.388065 0.134678 4 6 0 2.382133 -0.627680 -0.679287 5 1 0 2.624644 1.468134 -1.234746 6 1 0 3.323034 1.018082 0.367499 7 1 0 2.146548 -0.739274 -1.772276 8 1 0 3.396831 -1.089559 -0.531192 9 1 0 1.325701 -2.469707 -0.068568 10 1 0 1.004666 2.387546 0.392743 11 6 0 0.914748 -0.873628 1.345243 12 1 0 0.489849 -1.530879 2.119092 13 6 0 0.792449 0.513411 1.481124 14 1 0 0.218673 0.925742 2.323519 15 8 0 -2.162759 0.057276 0.221332 16 6 0 -1.439575 1.168417 -0.254706 17 8 0 -1.898125 2.266238 0.018567 18 6 0 -1.509154 -1.108229 -0.222147 19 8 0 -2.024503 -2.167532 0.096399 20 6 0 -0.254710 0.686987 -1.013943 21 1 0 0.231207 1.311040 -1.767846 22 6 0 -0.307620 -0.722668 -1.015690 23 1 0 0.051108 -1.385439 -1.808026 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2654179 0.8522011 0.6472012 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4814170295 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.493892279363E-01 A.U. after 15 cycles Convg = 0.4218D-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 0.000028056 0.000782577 0.000360641 2 6 0.001022779 0.000875896 0.001164290 3 6 0.003158858 -0.002639693 0.002987887 4 6 0.000407400 0.000444297 -0.000640736 5 1 0.001287297 0.000836906 -0.000862391 6 1 -0.000727878 -0.000824395 -0.001010376 7 1 -0.000405025 0.000394093 0.000058832 8 1 0.000606448 -0.000015712 0.001206660 9 1 0.000577851 -0.000087313 0.000307797 10 1 -0.000156780 -0.000020749 0.000756881 11 6 -0.000960337 -0.001073222 -0.001389573 12 1 -0.000851040 0.001341116 -0.001028879 13 6 -0.001879376 0.002381904 -0.000801749 14 1 0.000246067 -0.001920014 -0.000308524 15 8 0.000249534 0.000208547 0.000017722 16 6 -0.000219875 -0.000467074 -0.000738613 17 8 0.000052179 -0.000465436 0.000295901 18 6 -0.000452974 0.000568682 0.000778158 19 8 -0.000115295 0.000419643 -0.000043698 20 6 -0.001381797 -0.000148711 0.001628303 21 1 0.000502358 0.000158164 0.000010395 22 6 -0.001125925 -0.000475210 -0.001737248 23 1 0.000137475 -0.000274297 -0.001011681 ------------------------------------------------------------------- Cartesian Forces: Max 0.003158858 RMS 0.001031317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003151453 RMS 0.000566996 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05080 -0.00031 0.00213 0.00556 0.00712 Eigenvalues --- 0.00908 0.01069 0.01305 0.01562 0.01726 Eigenvalues --- 0.01852 0.02017 0.02388 0.02541 0.02658 Eigenvalues --- 0.02848 0.03007 0.03162 0.03364 0.03578 Eigenvalues --- 0.03735 0.03772 0.04092 0.04500 0.05161 Eigenvalues --- 0.06164 0.06780 0.06891 0.07163 0.07230 Eigenvalues --- 0.08094 0.08399 0.09764 0.10052 0.10772 Eigenvalues --- 0.11183 0.11861 0.15111 0.15932 0.20159 Eigenvalues --- 0.25514 0.25896 0.26133 0.28454 0.28887 Eigenvalues --- 0.30552 0.31189 0.31837 0.32058 0.32248 Eigenvalues --- 0.32315 0.32345 0.33483 0.36898 0.37908 Eigenvalues --- 0.39288 0.40442 0.40474 0.44945 0.47161 Eigenvalues --- 0.53798 1.10523 1.11315 Eigenvectors required to have negative eigenvalues: R11 R7 R14 R15 D40 1 0.54670 0.42476 0.31190 0.21574 -0.17504 D20 D24 R17 D44 D32 1 0.15756 0.13274 0.12519 -0.11755 -0.11552 RFO step: Lambda0=5.839762206D-07 Lambda=-2.51149060D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.862 Iteration 1 RMS(Cart)= 0.08373447 RMS(Int)= 0.00531385 Iteration 2 RMS(Cart)= 0.00620499 RMS(Int)= 0.00160432 Iteration 3 RMS(Cart)= 0.00002730 RMS(Int)= 0.00160410 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00160410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81855 -0.00077 0.00000 0.00397 0.00378 2.82233 R2 2.87631 -0.00114 0.00000 -0.00117 -0.00145 2.87486 R3 2.11638 -0.00005 0.00000 0.00363 0.00363 2.12001 R4 2.13100 -0.00010 0.00000 -0.00512 -0.00512 2.12588 R5 2.08160 -0.00009 0.00000 0.00706 0.00921 2.09082 R6 2.63807 -0.00117 0.00000 -0.02819 -0.02899 2.60907 R7 4.08934 -0.00065 0.00000 -0.00859 -0.01355 4.07579 R8 2.82319 -0.00138 0.00000 -0.01589 -0.01602 2.80717 R9 2.08296 0.00014 0.00000 0.01093 0.01216 2.09512 R10 2.64068 -0.00315 0.00000 -0.02581 -0.02412 2.61656 R11 4.06895 -0.00019 0.00000 0.02443 0.02352 4.09247 R12 2.12338 0.00006 0.00000 -0.00182 -0.00182 2.12156 R13 2.12531 -0.00006 0.00000 0.00158 0.00158 2.12689 R14 4.86102 -0.00031 0.00000 0.00163 0.00303 4.86405 R15 4.80180 -0.00025 0.00000 0.03331 0.03496 4.83676 R16 2.07987 -0.00002 0.00000 0.00134 0.00134 2.08121 R17 2.64379 -0.00039 0.00000 -0.00579 -0.00483 2.63896 R18 2.07772 0.00037 0.00000 0.00520 0.00520 2.08292 R19 2.66193 0.00059 0.00000 0.00927 0.00976 2.67169 R20 2.66061 0.00031 0.00000 0.00250 0.00256 2.66317 R21 2.30683 0.00038 0.00000 0.00086 0.00086 2.30769 R22 2.81063 -0.00011 0.00000 0.00023 0.00049 2.81111 R23 2.30607 0.00037 0.00000 0.00088 0.00088 2.30695 R24 2.81693 0.00018 0.00000 0.00231 0.00186 2.81878 R25 2.06485 -0.00032 0.00000 -0.00345 -0.00345 2.06140 R26 2.66574 -0.00070 0.00000 -0.00449 -0.00525 2.66049 R27 2.06642 0.00033 0.00000 0.00179 0.00179 2.06821 A1 1.96645 -0.00020 0.00000 -0.00296 -0.00651 1.95994 A2 1.94718 -0.00039 0.00000 -0.02535 -0.02451 1.92267 A3 1.85636 0.00045 0.00000 0.03104 0.03182 1.88818 A4 1.92697 0.00048 0.00000 -0.01230 -0.01315 1.91382 A5 1.89736 -0.00035 0.00000 0.01479 0.01689 1.91425 A6 1.86464 0.00002 0.00000 -0.00224 -0.00239 1.86225 A7 2.04649 0.00003 0.00000 0.00689 0.00702 2.05351 A8 2.04640 0.00019 0.00000 0.03535 0.03783 2.08422 A9 1.70849 -0.00100 0.00000 -0.11977 -0.12237 1.58612 A10 2.11025 -0.00015 0.00000 -0.03926 -0.04095 2.06930 A11 1.69031 0.00057 0.00000 0.08717 0.08677 1.77708 A12 2.02169 -0.00033 0.00000 -0.02000 -0.02113 2.00056 A13 2.10553 0.00077 0.00000 0.03777 0.03773 2.14326 A14 1.64684 -0.00090 0.00000 -0.00739 -0.00843 1.63841 A15 2.09713 -0.00039 0.00000 -0.01960 -0.01806 2.07907 A16 1.65432 0.00089 0.00000 0.02853 0.02679 1.68111 A17 1.97367 -0.00002 0.00000 -0.00548 -0.00704 1.96664 A18 1.91285 0.00060 0.00000 0.01593 0.01508 1.92793 A19 1.90785 -0.00033 0.00000 -0.00514 -0.00356 1.90430 A20 1.91739 -0.00050 0.00000 -0.00797 -0.00741 1.90998 A21 1.89704 0.00004 0.00000 -0.01283 -0.01250 1.88454 A22 1.85091 0.00024 0.00000 0.01668 0.01639 1.86729 A23 2.11718 -0.00187 0.00000 -0.03806 -0.03775 2.07943 A24 2.06990 -0.00002 0.00000 -0.01924 -0.02014 2.04976 A25 2.08290 0.00191 0.00000 0.05852 0.05893 2.14182 A26 2.05470 -0.00008 0.00000 0.00266 -0.00070 2.05400 A27 2.13091 -0.00193 0.00000 -0.05170 -0.04985 2.08106 A28 2.08500 0.00200 0.00000 0.04828 0.04963 2.13463 A29 1.88410 -0.00010 0.00000 0.00154 0.00131 1.88541 A30 2.02739 0.00023 0.00000 0.00258 0.00259 2.02997 A31 1.90305 -0.00004 0.00000 -0.00181 -0.00184 1.90121 A32 2.35269 -0.00019 0.00000 -0.00070 -0.00070 2.35200 A33 2.02675 0.00041 0.00000 0.00845 0.00894 2.03569 A34 1.90472 -0.00032 0.00000 -0.00610 -0.00707 1.89765 A35 2.35165 -0.00009 0.00000 -0.00229 -0.00181 2.34983 A36 1.68716 0.00004 0.00000 -0.06548 -0.06412 1.62303 A37 1.55845 -0.00011 0.00000 0.03525 0.03528 1.59372 A38 1.89112 0.00006 0.00000 0.01662 0.01354 1.90467 A39 1.46622 -0.00011 0.00000 -0.10521 -0.10280 1.36342 A40 1.34830 -0.00008 0.00000 0.07877 0.07912 1.42742 A41 2.32960 0.00003 0.00000 0.00117 -0.00786 2.32173 A42 2.11954 -0.00032 0.00000 -0.00680 -0.00657 2.11297 A43 1.86943 0.00004 0.00000 -0.00185 -0.00306 1.86637 A44 2.19759 0.00027 0.00000 0.01061 0.01182 2.20941 A45 1.84404 -0.00038 0.00000 0.00285 0.00291 1.84695 A46 1.85317 -0.00047 0.00000 -0.05131 -0.05352 1.79965 A47 1.51246 0.00057 0.00000 0.06443 0.06543 1.57789 A48 1.71139 -0.00052 0.00000 0.03766 0.03913 1.75052 A49 2.28420 -0.00038 0.00000 -0.05376 -0.05761 2.22660 A50 1.20986 0.00059 0.00000 0.03559 0.03733 1.24719 A51 1.86298 0.00042 0.00000 0.00672 0.00728 1.87026 A52 2.08678 -0.00021 0.00000 -0.00083 -0.00192 2.08485 A53 2.20715 -0.00012 0.00000 -0.01708 -0.01638 2.19076 D1 -2.74482 -0.00067 0.00000 -0.08357 -0.08136 -2.82618 D2 0.81140 -0.00081 0.00000 -0.08120 -0.08116 0.73024 D3 -0.96766 -0.00097 0.00000 -0.12395 -0.11919 -1.08685 D4 -0.56580 -0.00049 0.00000 -0.12210 -0.12176 -0.68756 D5 2.99042 -0.00064 0.00000 -0.11974 -0.12156 2.86886 D6 1.21136 -0.00079 0.00000 -0.16248 -0.15958 1.05177 D7 1.46128 -0.00041 0.00000 -0.11985 -0.11933 1.34195 D8 -1.26569 -0.00056 0.00000 -0.11749 -0.11912 -1.38481 D9 -3.04475 -0.00071 0.00000 -0.16023 -0.15715 3.08128 D10 -0.32305 0.00035 0.00000 0.11474 0.11475 -0.20830 D11 1.82260 0.00013 0.00000 0.11236 0.11131 1.93391 D12 -2.43894 0.00056 0.00000 0.13843 0.13767 -2.30127 D13 -2.51308 0.00065 0.00000 0.16003 0.16116 -2.35192 D14 -0.36742 0.00042 0.00000 0.15765 0.15772 -0.20971 D15 1.65422 0.00085 0.00000 0.18372 0.18408 1.83830 D16 1.72999 0.00056 0.00000 0.16102 0.16173 1.89172 D17 -2.40754 0.00034 0.00000 0.15863 0.15829 -2.24925 D18 -0.38590 0.00077 0.00000 0.18470 0.18465 -0.20124 D19 -0.62344 0.00034 0.00000 -0.01716 -0.01743 -0.64087 D20 2.68890 0.00020 0.00000 -0.01704 -0.01654 2.67236 D21 2.94872 0.00014 0.00000 -0.02712 -0.02944 2.91928 D22 -0.02212 0.00000 0.00000 -0.02700 -0.02855 -0.05066 D23 1.16645 -0.00044 0.00000 -0.09814 -0.10014 1.06631 D24 -1.80439 -0.00059 0.00000 -0.09801 -0.09925 -1.90364 D25 -3.13331 0.00053 0.00000 0.13613 0.13494 -2.99836 D26 -1.01125 0.00020 0.00000 0.13008 0.12824 -0.88301 D27 1.22058 0.00045 0.00000 0.16006 0.16046 1.38104 D28 1.07591 0.00042 0.00000 0.10566 0.10865 1.18456 D29 -3.08522 0.00008 0.00000 0.09962 0.10195 -2.98327 D30 -0.85339 0.00034 0.00000 0.12959 0.13417 -0.71922 D31 -3.11089 0.00003 0.00000 -0.05600 -0.05825 3.11405 D32 1.02917 -0.00036 0.00000 -0.06687 -0.06735 0.96182 D33 -0.98890 -0.00038 0.00000 -0.07523 -0.07590 -1.06480 D34 -0.33052 0.00007 0.00000 -0.06614 -0.06719 -0.39771 D35 -2.47365 -0.00031 0.00000 -0.07702 -0.07630 -2.54994 D36 1.79147 -0.00034 0.00000 -0.08538 -0.08485 1.70662 D37 1.38313 0.00070 0.00000 -0.03104 -0.03424 1.34890 D38 -0.76000 0.00031 0.00000 -0.04191 -0.04334 -0.80333 D39 -2.77806 0.00029 0.00000 -0.05027 -0.05189 -2.82995 D40 -2.75001 -0.00022 0.00000 -0.01615 -0.01684 -2.76684 D41 0.56670 -0.00046 0.00000 -0.03008 -0.02957 0.53713 D42 0.01485 -0.00014 0.00000 -0.02610 -0.02608 -0.01123 D43 -2.95163 -0.00039 0.00000 -0.04003 -0.03881 -2.99044 D44 1.82375 0.00017 0.00000 -0.03118 -0.03104 1.79271 D45 -1.14273 -0.00008 0.00000 -0.04511 -0.04377 -1.18651 D46 -2.92822 -0.00095 0.00000 0.06639 0.06715 -2.86106 D47 -0.95376 -0.00085 0.00000 0.05321 0.05421 -0.89955 D48 1.26415 -0.00086 0.00000 0.04834 0.04839 1.31253 D49 -0.81144 -0.00018 0.00000 0.10759 0.10806 -0.70338 D50 1.16302 -0.00008 0.00000 0.09440 0.09511 1.25813 D51 -2.90226 -0.00009 0.00000 0.08954 0.08929 -2.81297 D52 -0.07381 0.00032 0.00000 0.07238 0.07170 -0.00211 D53 2.90168 0.00006 0.00000 0.06225 0.06054 2.96222 D54 -3.04380 0.00046 0.00000 0.06845 0.06873 -2.97507 D55 -0.06831 0.00021 0.00000 0.05832 0.05757 -0.01075 D56 3.11155 0.00022 0.00000 0.00241 0.00389 3.11544 D57 -0.02056 0.00006 0.00000 -0.00371 -0.00250 -0.02305 D58 -3.12713 -0.00017 0.00000 -0.03622 -0.03768 3.11837 D59 0.00371 -0.00020 0.00000 -0.03147 -0.03243 -0.02872 D60 -1.91706 0.00001 0.00000 0.04628 0.04749 -1.86956 D61 -2.30418 0.00011 0.00000 0.07230 0.07452 -2.22966 D62 2.73841 0.00017 0.00000 0.04618 0.04609 2.78450 D63 0.03026 0.00011 0.00000 0.03899 0.03811 0.06837 D64 1.23653 -0.00019 0.00000 0.03852 0.03941 1.27594 D65 0.84940 -0.00010 0.00000 0.06454 0.06644 0.91584 D66 -0.39119 -0.00003 0.00000 0.03842 0.03801 -0.35319 D67 -3.09934 -0.00010 0.00000 0.03124 0.03003 -3.06931 D68 1.98286 -0.00025 0.00000 0.00219 0.00071 1.98358 D69 2.40842 -0.00026 0.00000 0.01895 0.01638 2.42480 D70 0.01526 0.00027 0.00000 0.05599 0.05669 0.07194 D71 -2.64004 0.00014 0.00000 0.08072 0.08054 -2.55950 D72 -1.17232 -0.00029 0.00000 0.00829 0.00740 -1.16492 D73 -0.74676 -0.00030 0.00000 0.02505 0.02306 -0.72370 D74 -3.13992 0.00023 0.00000 0.06208 0.06337 -3.07655 D75 0.48796 0.00010 0.00000 0.08681 0.08722 0.57519 D76 -0.18525 0.00031 0.00000 -0.10742 -0.10736 -0.29261 D77 -0.26578 0.00049 0.00000 -0.14759 -0.14665 -0.41243 D78 1.77610 -0.00014 0.00000 -0.12408 -0.12436 1.65173 D79 -1.89539 -0.00001 0.00000 -0.14437 -0.14415 -2.03954 D80 -0.27560 0.00013 0.00000 -0.19328 -0.19134 -0.46694 D81 -0.35613 0.00030 0.00000 -0.23345 -0.23063 -0.58676 D82 1.68575 -0.00033 0.00000 -0.20994 -0.20834 1.47740 D83 -1.98574 -0.00020 0.00000 -0.23022 -0.22814 -2.21388 D84 -1.98824 0.00023 0.00000 -0.03955 -0.03929 -2.02752 D85 -2.06877 0.00040 0.00000 -0.07971 -0.07858 -2.14735 D86 -0.02689 -0.00023 0.00000 -0.05620 -0.05629 -0.08318 D87 2.58481 -0.00010 0.00000 -0.07649 -0.07608 2.50873 D88 1.61167 0.00035 0.00000 -0.04137 -0.04163 1.57004 D89 1.53113 0.00052 0.00000 -0.08154 -0.08092 1.45021 D90 -2.71018 -0.00011 0.00000 -0.05803 -0.05863 -2.76881 D91 -0.09847 0.00002 0.00000 -0.07831 -0.07842 -0.17690 Item Value Threshold Converged? Maximum Force 0.003151 0.000450 NO RMS Force 0.000567 0.000300 NO Maximum Displacement 0.423949 0.001800 NO RMS Displacement 0.085988 0.001200 NO Predicted change in Energy=-2.287604D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237413 -0.813717 0.182270 2 6 0 0.184271 -0.774271 0.638160 3 6 0 -0.977002 1.636659 0.620082 4 6 0 -1.831715 0.577776 0.024331 5 1 0 -1.316864 -1.370366 -0.788502 6 1 0 -1.832591 -1.396240 0.938567 7 1 0 -2.009938 0.807678 -1.060012 8 1 0 -2.833406 0.610895 0.536461 9 1 0 -1.366763 2.667481 0.498919 10 1 0 0.795493 -1.685093 0.493389 11 6 0 -0.048488 1.379879 1.614623 12 1 0 0.291434 2.206967 2.257508 13 6 0 0.556761 0.121392 1.620640 14 1 0 1.419491 -0.114271 2.264907 15 8 0 2.707443 1.417077 -0.454465 16 6 0 2.216123 0.151706 -0.849769 17 8 0 3.026880 -0.761259 -0.870775 18 6 0 1.644192 2.339333 -0.525404 19 8 0 1.891722 3.486818 -0.190260 20 6 0 0.765428 0.271539 -1.156384 21 1 0 0.259178 -0.466243 -1.780346 22 6 0 0.429856 1.632635 -1.026348 23 1 0 -0.287941 2.173104 -1.651234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493511 0.000000 3 C 2.502766 2.676092 0.000000 4 C 1.521313 2.503800 1.485492 0.000000 5 H 1.121859 2.155017 3.337935 2.172792 0.000000 6 H 1.124969 2.131859 3.167324 2.175447 1.802613 7 H 2.183800 3.193885 2.139364 1.122683 2.301727 8 H 2.168448 3.321958 2.122597 1.125504 2.825035 9 H 3.497963 3.777665 1.108688 2.192779 4.238414 10 H 2.233561 1.106412 3.767204 3.498973 2.490853 11 C 2.876985 2.376556 1.384625 2.520376 3.866217 12 H 3.970959 3.394341 2.148336 3.485556 4.966096 13 C 2.482417 1.380662 2.376885 2.908832 3.397024 14 H 3.447570 2.146549 3.393285 4.008672 4.288207 15 O 4.576435 3.515997 3.844217 4.640865 4.906777 16 C 3.731494 2.683242 3.815965 4.163000 3.847395 17 O 4.392703 3.218304 4.899360 5.118610 4.387014 18 C 4.329686 3.630398 2.945598 3.935381 4.753834 19 O 5.331498 4.664606 3.508464 4.729964 5.851936 20 C 2.642186 2.156815 2.838212 2.869324 2.677149 21 H 2.492465 2.439194 3.422337 2.952739 2.070049 22 C 3.197683 2.936681 2.165639 2.707647 3.482185 23 H 3.631024 3.761825 2.433404 2.781335 3.789349 6 7 8 9 10 6 H 0.000000 7 H 2.980441 0.000000 8 H 2.278577 1.807083 0.000000 9 H 4.113893 2.510539 2.526262 0.000000 10 H 2.681128 4.061699 4.294453 4.860070 0.000000 11 C 3.368518 3.365765 3.083754 2.154197 3.370982 12 H 4.385680 4.273203 3.908206 2.460554 4.302827 13 C 2.911603 3.774232 3.592811 3.382422 2.142679 14 H 3.738805 4.864777 4.647637 4.315098 2.448495 15 O 5.519711 4.794970 5.686200 4.367106 3.765294 16 C 4.688962 4.281832 5.256446 4.580956 2.682553 17 O 5.224115 5.278911 6.181106 5.739026 2.773715 18 C 5.309025 3.998054 4.915683 3.197307 4.237244 19 O 6.244119 4.812194 5.579058 3.429870 5.330831 20 C 3.730953 2.828319 3.991553 3.609267 2.559504 21 H 3.554277 2.700118 4.011470 4.202256 2.634976 22 C 4.260709 2.575709 3.759681 2.573943 3.667507 23 H 4.672604 2.275786 3.702148 2.455896 4.545208 11 12 13 14 15 11 C 0.000000 12 H 1.101328 0.000000 13 C 1.396478 2.196730 0.000000 14 H 2.193243 2.580836 1.102234 0.000000 15 O 3.446399 3.716964 3.257345 3.376215 0.000000 16 C 3.565122 4.193291 2.976125 3.225922 1.413798 17 O 4.496616 5.106778 3.617693 3.582567 2.240647 18 C 2.892306 3.097108 3.272198 3.722432 1.409288 19 O 3.385441 3.192258 4.048157 4.383912 2.240320 20 C 3.093438 3.952874 2.788897 3.504551 2.361434 21 H 3.876679 4.842660 3.464185 4.223065 3.361377 22 C 2.695816 3.336574 3.050656 3.855310 2.358161 23 H 3.369328 3.951593 3.953252 4.845985 3.313029 16 17 18 19 20 16 C 0.000000 17 O 1.221177 0.000000 18 C 2.284301 3.412445 0.000000 19 O 3.415137 4.449477 1.220784 0.000000 20 C 1.487578 2.502480 2.333696 3.541180 0.000000 21 H 2.253324 2.928230 3.371113 4.562923 1.090843 22 C 2.327033 3.535459 1.491637 2.504814 1.407871 23 H 3.316433 4.495291 2.242379 2.934489 2.229442 21 22 23 21 H 0.000000 22 C 2.236723 0.000000 23 H 2.698547 1.094450 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 2.318000 0.944090 -0.315147 2 6 0 1.151626 1.246939 0.567140 3 6 0 1.421510 -1.364299 0.047461 4 6 0 2.363077 -0.518741 -0.730465 5 1 0 2.291228 1.594986 -1.228485 6 1 0 3.258328 1.208611 0.242856 7 1 0 2.140679 -0.622735 -1.825974 8 1 0 3.403247 -0.916294 -0.566891 9 1 0 1.408111 -2.432794 -0.248052 10 1 0 0.850602 2.306137 0.674988 11 6 0 0.949336 -1.005194 1.298574 12 1 0 0.560495 -1.786986 1.969786 13 6 0 0.808319 0.358105 1.566310 14 1 0 0.288776 0.731503 2.463845 15 8 0 -2.142083 0.067521 0.216874 16 6 0 -1.405195 1.182514 -0.244221 17 8 0 -1.850389 2.282398 0.044448 18 6 0 -1.498102 -1.099893 -0.239774 19 8 0 -1.994179 -2.164487 0.093182 20 6 0 -0.221117 0.698036 -1.003253 21 1 0 0.294673 1.344616 -1.714473 22 6 0 -0.317720 -0.705290 -1.061946 23 1 0 -0.021338 -1.328097 -1.911706 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2466513 0.8707730 0.6624085 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6183358434 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.471662789098E-01 A.U. after 15 cycles Convg = 0.3828D-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 0.000176316 -0.002098060 -0.001362477 2 6 -0.006950692 -0.017051584 -0.008072664 3 6 -0.007903123 0.016332547 -0.007002114 4 6 -0.001741692 -0.002944011 0.002794736 5 1 -0.001168191 -0.001468037 0.000542682 6 1 0.000417030 0.000212740 0.000372012 7 1 -0.001223699 -0.000930881 -0.000064820 8 1 -0.000224442 -0.000024969 -0.000465444 9 1 0.001684418 -0.001931532 -0.000024663 10 1 -0.003388437 -0.000088194 -0.001469794 11 6 0.002062914 0.000559619 0.004672894 12 1 0.002074182 -0.002888761 0.001652129 13 6 0.008762376 0.006995084 0.008817774 14 1 -0.000589261 0.003832864 0.000999260 15 8 -0.001048962 -0.001204020 -0.000155148 16 6 0.001734681 0.002066503 0.001162796 17 8 -0.000492455 0.001594049 0.000321141 18 6 0.000671059 -0.001282877 -0.000626457 19 8 0.000540867 -0.002012786 -0.000940857 20 6 0.010632920 0.004018888 -0.001064132 21 1 0.000787632 0.000233318 -0.002000620 22 6 -0.002603723 -0.001818339 -0.001484304 23 1 -0.002209719 -0.000101561 0.003398069 ------------------------------------------------------------------- Cartesian Forces: Max 0.017051584 RMS 0.004310662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015653634 RMS 0.002056185 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.05074 0.00017 0.00184 0.00556 0.00725 Eigenvalues --- 0.00919 0.01132 0.01375 0.01581 0.01741 Eigenvalues --- 0.01847 0.02038 0.02455 0.02564 0.02693 Eigenvalues --- 0.02846 0.03024 0.03162 0.03501 0.03581 Eigenvalues --- 0.03734 0.03774 0.04101 0.04587 0.05198 Eigenvalues --- 0.06122 0.06744 0.06846 0.07142 0.07223 Eigenvalues --- 0.08078 0.08613 0.09896 0.10006 0.10754 Eigenvalues --- 0.11164 0.11834 0.15111 0.15990 0.20120 Eigenvalues --- 0.25247 0.25903 0.26135 0.28486 0.28902 Eigenvalues --- 0.30476 0.31226 0.31840 0.32046 0.32249 Eigenvalues --- 0.32327 0.32426 0.33435 0.36927 0.38013 Eigenvalues --- 0.39380 0.40441 0.40484 0.44968 0.47272 Eigenvalues --- 0.53945 1.10522 1.11324 Eigenvectors required to have negative eigenvalues: R11 R7 R14 R15 D40 1 0.54557 0.42570 0.30966 0.21638 -0.17374 D20 D24 R17 D32 D44 1 0.15678 0.13451 0.12452 -0.11488 -0.11389 RFO step: Lambda0=5.745948462D-07 Lambda=-6.18146096D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05320771 RMS(Int)= 0.00172240 Iteration 2 RMS(Cart)= 0.00211410 RMS(Int)= 0.00060812 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00060812 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82233 0.00184 0.00000 -0.00688 -0.00666 2.81567 R2 2.87486 0.00487 0.00000 0.00541 0.00513 2.88000 R3 2.12001 0.00034 0.00000 0.00113 0.00113 2.12114 R4 2.12588 -0.00008 0.00000 0.00161 0.00161 2.12750 R5 2.09082 -0.00167 0.00000 -0.01100 -0.01096 2.07985 R6 2.60907 0.01565 0.00000 0.03232 0.03201 2.64108 R7 4.07579 0.00350 0.00000 0.05404 0.05273 4.12852 R8 2.80717 0.00673 0.00000 0.01559 0.01510 2.82227 R9 2.09512 -0.00333 0.00000 -0.01702 -0.01691 2.07821 R10 2.61656 0.00851 0.00000 0.03013 0.03026 2.64683 R11 4.09247 0.00094 0.00000 -0.02566 -0.02585 4.06661 R12 2.12156 0.00007 0.00000 0.00103 0.00103 2.12260 R13 2.12689 -0.00001 0.00000 0.00009 0.00009 2.12698 R14 4.86405 0.00074 0.00000 -0.01964 -0.01932 4.84473 R15 4.83676 0.00163 0.00000 0.02777 0.02883 4.86559 R16 2.08121 -0.00056 0.00000 -0.00188 -0.00188 2.07932 R17 2.63896 0.00022 0.00000 -0.01181 -0.01199 2.62698 R18 2.08292 -0.00070 0.00000 -0.00197 -0.00197 2.08095 R19 2.67169 -0.00261 0.00000 -0.00824 -0.00797 2.66372 R20 2.66317 -0.00099 0.00000 -0.00417 -0.00400 2.65917 R21 2.30769 -0.00152 0.00000 -0.00098 -0.00098 2.30671 R22 2.81111 0.00054 0.00000 -0.00204 -0.00203 2.80908 R23 2.30695 -0.00204 0.00000 -0.00101 -0.00101 2.30594 R24 2.81878 -0.00060 0.00000 0.00190 0.00175 2.82053 R25 2.06140 0.00062 0.00000 0.00168 0.00168 2.06308 R26 2.66049 0.00134 0.00000 -0.00594 -0.00562 2.65487 R27 2.06821 -0.00054 0.00000 -0.00050 -0.00050 2.06771 A1 1.95994 -0.00015 0.00000 0.01216 0.01129 1.97123 A2 1.92267 0.00061 0.00000 0.00565 0.00625 1.92892 A3 1.88818 -0.00051 0.00000 -0.00960 -0.00976 1.87842 A4 1.91382 -0.00035 0.00000 0.00310 0.00240 1.91622 A5 1.91425 0.00080 0.00000 -0.00452 -0.00340 1.91085 A6 1.86225 -0.00041 0.00000 -0.00807 -0.00817 1.85408 A7 2.05351 -0.00052 0.00000 -0.01075 -0.01122 2.04229 A8 2.08422 -0.00120 0.00000 -0.01919 -0.01845 2.06577 A9 1.58612 0.00360 0.00000 0.06253 0.06184 1.64796 A10 2.06930 0.00189 0.00000 0.03437 0.03417 2.10347 A11 1.77708 -0.00369 0.00000 -0.06542 -0.06520 1.71188 A12 2.00056 0.00132 0.00000 0.02379 0.02295 2.02350 A13 2.14326 -0.00257 0.00000 -0.05738 -0.05615 2.08711 A14 1.63841 0.00180 0.00000 0.05468 0.05253 1.69093 A15 2.07907 0.00116 0.00000 0.02933 0.02922 2.10829 A16 1.68111 -0.00246 0.00000 -0.04938 -0.04891 1.63220 A17 1.96664 0.00219 0.00000 0.02878 0.02775 1.99439 A18 1.92793 -0.00247 0.00000 -0.01339 -0.01358 1.91435 A19 1.90430 0.00068 0.00000 -0.00229 -0.00158 1.90271 A20 1.90998 0.00057 0.00000 0.00089 0.00086 1.91084 A21 1.88454 -0.00094 0.00000 -0.01135 -0.01069 1.87385 A22 1.86729 -0.00011 0.00000 -0.00427 -0.00450 1.86280 A23 2.07943 0.00342 0.00000 0.02232 0.02248 2.10191 A24 2.04976 0.00107 0.00000 0.02141 0.02073 2.07049 A25 2.14182 -0.00453 0.00000 -0.04572 -0.04531 2.09651 A26 2.05400 -0.00021 0.00000 0.01436 0.01329 2.06729 A27 2.08106 0.00421 0.00000 0.02783 0.02850 2.10956 A28 2.13463 -0.00397 0.00000 -0.04154 -0.04113 2.09350 A29 1.88541 0.00034 0.00000 -0.00256 -0.00244 1.88297 A30 2.02997 -0.00086 0.00000 -0.00269 -0.00265 2.02733 A31 1.90121 0.00000 0.00000 -0.00031 -0.00039 1.90082 A32 2.35200 0.00087 0.00000 0.00298 0.00302 2.35502 A33 2.03569 -0.00152 0.00000 -0.00824 -0.00808 2.02760 A34 1.89765 0.00107 0.00000 0.00672 0.00641 1.90406 A35 2.34983 0.00045 0.00000 0.00150 0.00165 2.35148 A36 1.62303 0.00000 0.00000 0.02596 0.02680 1.64983 A37 1.59372 0.00034 0.00000 0.00495 0.00427 1.59799 A38 1.90467 -0.00007 0.00000 -0.02909 -0.02959 1.87508 A39 1.36342 0.00102 0.00000 0.04971 0.05098 1.41440 A40 1.42742 -0.00003 0.00000 -0.01719 -0.01740 1.41001 A41 2.32173 -0.00018 0.00000 -0.02033 -0.02283 2.29890 A42 2.11297 0.00071 0.00000 0.00428 0.00421 2.11718 A43 1.86637 0.00014 0.00000 0.00676 0.00656 1.87293 A44 2.20941 -0.00092 0.00000 -0.01032 -0.01002 2.19939 A45 1.84695 -0.00063 0.00000 -0.02138 -0.02158 1.82537 A46 1.79965 0.00303 0.00000 0.06285 0.06244 1.86209 A47 1.57789 -0.00162 0.00000 -0.04375 -0.04368 1.53422 A48 1.75052 0.00033 0.00000 -0.02879 -0.02861 1.72190 A49 2.22660 0.00204 0.00000 0.06200 0.06150 2.28810 A50 1.24719 -0.00112 0.00000 -0.03725 -0.03694 1.21025 A51 1.87026 -0.00148 0.00000 -0.00873 -0.00854 1.86172 A52 2.08485 0.00140 0.00000 0.00332 0.00275 2.08760 A53 2.19076 -0.00025 0.00000 0.00826 0.00872 2.19949 D1 -2.82618 0.00082 0.00000 -0.02403 -0.02301 -2.84919 D2 0.73024 -0.00008 0.00000 -0.04374 -0.04284 0.68741 D3 -1.08685 0.00229 0.00000 -0.00151 0.00005 -1.08680 D4 -0.68756 0.00070 0.00000 -0.00749 -0.00725 -0.69481 D5 2.86886 -0.00019 0.00000 -0.02720 -0.02707 2.84179 D6 1.05177 0.00217 0.00000 0.01504 0.01582 1.06759 D7 1.34195 0.00026 0.00000 -0.01954 -0.01921 1.32275 D8 -1.38481 -0.00064 0.00000 -0.03925 -0.03903 -1.42384 D9 3.08128 0.00173 0.00000 0.00298 0.00386 3.08514 D10 -0.20830 0.00013 0.00000 0.05074 0.05164 -0.15666 D11 1.93391 0.00061 0.00000 0.06253 0.06244 1.99635 D12 -2.30127 -0.00055 0.00000 0.04816 0.04829 -2.25298 D13 -2.35192 -0.00030 0.00000 0.03288 0.03387 -2.31805 D14 -0.20971 0.00018 0.00000 0.04467 0.04467 -0.16504 D15 1.83830 -0.00098 0.00000 0.03030 0.03051 1.86881 D16 1.89172 -0.00006 0.00000 0.04347 0.04433 1.93605 D17 -2.24925 0.00042 0.00000 0.05526 0.05513 -2.19413 D18 -0.20124 -0.00074 0.00000 0.04089 0.04097 -0.16027 D19 -0.64087 -0.00048 0.00000 0.02051 0.02035 -0.62053 D20 2.67236 -0.00029 0.00000 0.02068 0.02028 2.69265 D21 2.91928 -0.00081 0.00000 0.01142 0.01108 2.93036 D22 -0.05066 -0.00061 0.00000 0.01159 0.01102 -0.03965 D23 1.06631 0.00122 0.00000 0.04987 0.04986 1.11618 D24 -1.90364 0.00141 0.00000 0.05004 0.04980 -1.85384 D25 -2.99836 -0.00212 0.00000 -0.06368 -0.06440 -3.06277 D26 -0.88301 -0.00138 0.00000 -0.05749 -0.05792 -0.94093 D27 1.38104 -0.00226 0.00000 -0.07582 -0.07592 1.30511 D28 1.18456 -0.00126 0.00000 -0.05043 -0.04954 1.13502 D29 -2.98327 -0.00052 0.00000 -0.04425 -0.04306 -3.02633 D30 -0.71922 -0.00140 0.00000 -0.06258 -0.06107 -0.78028 D31 3.11405 -0.00124 0.00000 -0.04395 -0.04456 3.06948 D32 0.96182 0.00000 0.00000 -0.04741 -0.04723 0.91459 D33 -1.06480 0.00034 0.00000 -0.03655 -0.03652 -1.10132 D34 -0.39771 -0.00119 0.00000 -0.04881 -0.04860 -0.44632 D35 -2.54994 0.00005 0.00000 -0.05227 -0.05127 -2.60122 D36 1.70662 0.00039 0.00000 -0.04141 -0.04056 1.66607 D37 1.34890 -0.00343 0.00000 -0.08231 -0.08436 1.26454 D38 -0.80333 -0.00219 0.00000 -0.08577 -0.08703 -0.89036 D39 -2.82995 -0.00184 0.00000 -0.07491 -0.07631 -2.90626 D40 -2.76684 -0.00007 0.00000 0.01268 0.01213 -2.75471 D41 0.53713 0.00067 0.00000 0.03023 0.03025 0.56738 D42 -0.01123 -0.00003 0.00000 0.00538 0.00542 -0.00581 D43 -2.99044 0.00071 0.00000 0.02293 0.02354 -2.96690 D44 1.79271 -0.00005 0.00000 -0.00823 -0.00888 1.78383 D45 -1.18651 0.00069 0.00000 0.00932 0.00925 -1.17726 D46 -2.86106 0.00345 0.00000 0.01158 0.01265 -2.84841 D47 -0.89955 0.00281 0.00000 0.01937 0.01981 -0.87975 D48 1.31253 0.00262 0.00000 0.02652 0.02626 1.33879 D49 -0.70338 0.00077 0.00000 -0.04475 -0.04413 -0.74751 D50 1.25813 0.00013 0.00000 -0.03696 -0.03697 1.22115 D51 -2.81297 -0.00005 0.00000 -0.02981 -0.03052 -2.84349 D52 -0.00211 -0.00076 0.00000 -0.02064 -0.02137 -0.02347 D53 2.96222 -0.00009 0.00000 -0.01331 -0.01405 2.94817 D54 -2.97507 -0.00081 0.00000 -0.00952 -0.01007 -2.98514 D55 -0.01075 -0.00014 0.00000 -0.00219 -0.00275 -0.01350 D56 3.11544 -0.00053 0.00000 -0.00741 -0.00721 3.10823 D57 -0.02305 -0.00039 0.00000 -0.00433 -0.00410 -0.02715 D58 3.11837 0.00103 0.00000 0.01960 0.01928 3.13765 D59 -0.02872 0.00079 0.00000 0.01657 0.01644 -0.01227 D60 -1.86956 -0.00016 0.00000 0.01077 0.01060 -1.85896 D61 -2.22966 -0.00024 0.00000 0.00047 0.00091 -2.22875 D62 2.78450 -0.00063 0.00000 -0.01114 -0.01125 2.77325 D63 0.06837 -0.00021 0.00000 -0.00989 -0.01016 0.05821 D64 1.27594 0.00002 0.00000 0.01468 0.01457 1.29051 D65 0.91584 -0.00007 0.00000 0.00438 0.00488 0.92072 D66 -0.35319 -0.00045 0.00000 -0.00724 -0.00728 -0.36046 D67 -3.06931 -0.00003 0.00000 -0.00599 -0.00619 -3.07550 D68 1.98358 0.00155 0.00000 0.03463 0.03408 2.01765 D69 2.42480 0.00081 0.00000 0.02775 0.02735 2.45214 D70 0.07194 -0.00098 0.00000 -0.02329 -0.02321 0.04873 D71 -2.55950 -0.00026 0.00000 -0.03036 -0.03062 -2.59012 D72 -1.16492 0.00124 0.00000 0.03079 0.03046 -1.13446 D73 -0.72370 0.00050 0.00000 0.02391 0.02373 -0.69997 D74 -3.07655 -0.00130 0.00000 -0.02713 -0.02683 -3.10338 D75 0.57519 -0.00057 0.00000 -0.03420 -0.03424 0.54095 D76 -0.29261 0.00076 0.00000 0.04149 0.04223 -0.25038 D77 -0.41243 0.00029 0.00000 0.04524 0.04589 -0.36654 D78 1.65173 0.00080 0.00000 0.04109 0.04148 1.69321 D79 -2.03954 0.00059 0.00000 0.04637 0.04673 -1.99281 D80 -0.46694 0.00223 0.00000 0.09020 0.09026 -0.37668 D81 -0.58676 0.00176 0.00000 0.09396 0.09392 -0.49284 D82 1.47740 0.00227 0.00000 0.08980 0.08951 1.56691 D83 -2.21388 0.00206 0.00000 0.09508 0.09476 -2.11911 D84 -2.02752 0.00072 0.00000 0.02035 0.02073 -2.00679 D85 -2.14735 0.00025 0.00000 0.02410 0.02439 -2.12296 D86 -0.08318 0.00076 0.00000 0.01995 0.01998 -0.06320 D87 2.50873 0.00056 0.00000 0.02523 0.02523 2.53396 D88 1.57004 0.00063 0.00000 0.01668 0.01706 1.58710 D89 1.45021 0.00016 0.00000 0.02043 0.02072 1.47093 D90 -2.76881 0.00067 0.00000 0.01627 0.01631 -2.75250 D91 -0.17690 0.00046 0.00000 0.02156 0.02156 -0.15534 Item Value Threshold Converged? Maximum Force 0.015654 0.000450 NO RMS Force 0.002056 0.000300 NO Maximum Displacement 0.235130 0.001800 NO RMS Displacement 0.052919 0.001200 NO Predicted change in Energy=-3.696491D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.279235 -0.819516 0.190180 2 6 0 0.151804 -0.808795 0.604999 3 6 0 -0.988041 1.668561 0.576146 4 6 0 -1.871640 0.578964 0.063775 5 1 0 -1.404173 -1.374107 -0.777671 6 1 0 -1.853891 -1.402290 0.963241 7 1 0 -2.134363 0.783012 -1.009064 8 1 0 -2.833209 0.624050 0.647053 9 1 0 -1.357836 2.694498 0.434251 10 1 0 0.725127 -1.734863 0.446744 11 6 0 -0.033808 1.379881 1.559964 12 1 0 0.363776 2.179772 2.202482 13 6 0 0.557640 0.121852 1.565460 14 1 0 1.433500 -0.071050 2.204428 15 8 0 2.719093 1.443274 -0.387967 16 6 0 2.274658 0.175929 -0.816022 17 8 0 3.110805 -0.713349 -0.823270 18 6 0 1.637427 2.337594 -0.489574 19 8 0 1.857018 3.488718 -0.149421 20 6 0 0.833924 0.265274 -1.170974 21 1 0 0.365709 -0.467826 -1.830690 22 6 0 0.449683 1.608584 -1.023943 23 1 0 -0.277817 2.141311 -1.643773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489987 0.000000 3 C 2.534618 2.727154 0.000000 4 C 1.524030 2.512592 1.493483 0.000000 5 H 1.122460 2.156946 3.356160 2.177393 0.000000 6 H 1.125824 2.122118 3.213979 2.175941 1.798280 7 H 2.176586 3.219566 2.147357 1.123229 2.289079 8 H 2.169666 3.311361 2.121480 1.125549 2.839826 9 H 3.523357 3.818537 1.099741 2.208333 4.245521 10 H 2.218367 1.100612 3.812477 3.499094 2.482591 11 C 2.874846 2.395143 1.400641 2.501534 3.863533 12 H 3.967943 3.395352 2.175710 3.483351 4.963568 13 C 2.480257 1.397602 2.400037 2.892301 3.402479 14 H 3.460683 2.178344 3.397265 3.991097 4.317784 15 O 4.630453 3.556511 3.837070 4.693179 5.009074 16 C 3.825376 2.737790 3.848543 4.257730 3.992227 17 O 4.506751 3.287059 4.942914 5.223187 4.563300 18 C 4.351588 3.647593 2.911433 3.963903 4.807396 19 O 5.339690 4.684605 3.454530 4.734449 5.888729 20 C 2.737690 2.184718 2.888112 2.990498 2.802023 21 H 2.629342 2.468724 3.491367 3.112956 2.250040 22 C 3.218527 2.930172 2.151960 2.762569 3.520494 23 H 3.623909 3.734257 2.378223 2.810146 3.791698 6 7 8 9 10 6 H 0.000000 7 H 2.957058 0.000000 8 H 2.272684 1.804544 0.000000 9 H 4.160477 2.517922 2.551228 0.000000 10 H 2.651171 4.078695 4.273915 4.894704 0.000000 11 C 3.377759 3.371719 3.039956 2.179104 3.393651 12 H 4.391461 4.301821 3.880766 2.521017 4.305526 13 C 2.915674 3.783145 3.548736 3.401057 2.174159 14 H 3.757617 4.877048 4.594930 4.309679 2.521808 15 O 5.552943 4.937382 5.707052 4.343150 3.843591 16 C 4.764605 4.454804 5.332139 4.593624 2.765276 17 O 5.321134 5.457600 6.267519 5.758779 2.889271 18 C 5.318524 4.112541 4.920847 3.154747 4.277135 19 O 6.239456 4.898056 5.553280 3.362550 5.377954 20 C 3.815755 3.017448 4.108747 3.644405 2.574761 21 H 3.688617 2.913765 4.191000 4.254510 2.630831 22 C 4.280270 2.712763 3.812993 2.563721 3.662980 23 H 4.673075 2.386335 3.752331 2.406374 4.516734 11 12 13 14 15 11 C 0.000000 12 H 1.100331 0.000000 13 C 1.390136 2.162965 0.000000 14 H 2.161834 2.492090 1.101192 0.000000 15 O 3.372969 3.577761 3.199048 3.265951 0.000000 16 C 3.524744 4.096123 2.936415 3.145101 1.409580 17 O 4.466543 5.007144 3.594752 3.520349 2.234714 18 C 2.812623 2.982324 3.209146 3.619502 1.407172 19 O 3.308234 3.078077 3.995621 4.288580 2.232470 20 C 3.074626 3.907243 2.754082 3.444698 2.356830 21 H 3.882031 4.824547 3.452302 4.192825 3.357404 22 C 2.638682 3.277721 2.987814 3.769807 2.362628 23 H 3.302006 3.899589 3.882702 4.757289 3.323518 16 17 18 19 20 16 C 0.000000 17 O 1.220660 0.000000 18 C 2.277153 3.404475 0.000000 19 O 3.404901 4.436601 1.220250 0.000000 20 C 1.486502 2.502557 2.324744 3.532830 0.000000 21 H 2.255671 2.934404 3.359500 4.550264 1.091735 22 C 2.329434 3.537402 1.492562 2.506050 1.404898 23 H 3.326113 4.506115 2.244741 2.933618 2.231372 21 22 23 21 H 0.000000 22 C 2.229208 0.000000 23 H 2.693819 1.094186 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 2.360020 0.967264 -0.283161 2 6 0 1.159236 1.298725 0.534342 3 6 0 1.430791 -1.368985 0.037403 4 6 0 2.437452 -0.509014 -0.653665 5 1 0 2.387975 1.594587 -1.213538 6 1 0 3.269577 1.252260 0.315973 7 1 0 2.330006 -0.626170 -1.765589 8 1 0 3.456980 -0.901979 -0.383475 9 1 0 1.415341 -2.427023 -0.262176 10 1 0 0.878332 2.360714 0.602305 11 6 0 0.908806 -0.965853 1.273045 12 1 0 0.469911 -1.704553 1.960374 13 6 0 0.756944 0.393646 1.520387 14 1 0 0.185580 0.732138 2.398788 15 8 0 -2.143041 0.015222 0.223934 16 6 0 -1.460585 1.154906 -0.247543 17 8 0 -1.952882 2.234227 0.040068 18 6 0 -1.456849 -1.122233 -0.240253 19 8 0 -1.921426 -2.202011 0.087248 20 6 0 -0.265844 0.717304 -1.016170 21 1 0 0.212471 1.375234 -1.744337 22 6 0 -0.289075 -0.686673 -1.061432 23 1 0 0.047243 -1.309230 -1.896032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2602252 0.8643919 0.6541345 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1619305132 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.495424205640E-01 A.U. after 15 cycles Convg = 0.5311D-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 0.000484698 0.001561655 -0.002139625 2 6 -0.001401015 0.003658588 0.002341317 3 6 0.006346562 -0.007285311 0.004216491 4 6 -0.000006856 0.001686028 -0.000602365 5 1 0.000372501 0.000253960 -0.000003776 6 1 0.000013186 0.000421634 0.000374796 7 1 0.000022702 0.000123183 0.000178190 8 1 -0.000136227 -0.000232336 -0.000171033 9 1 0.000491752 0.001161848 0.000554201 10 1 0.000247444 -0.000437785 0.000083387 11 6 -0.006947866 0.007876474 -0.003558765 12 1 -0.000398430 0.000704474 0.000463179 13 6 0.002884004 -0.008661047 -0.002284890 14 1 0.000020747 -0.000617340 -0.000437381 15 8 0.000381159 0.000283558 0.000081026 16 6 -0.000424641 -0.000644867 0.000308988 17 8 0.000124630 -0.000471509 0.000223615 18 6 0.000052183 0.001287815 -0.000429901 19 8 0.000021884 0.000871804 -0.000210679 20 6 0.002664643 -0.004209610 0.001469131 21 1 0.000272232 -0.000565678 0.000512320 22 6 -0.003981180 0.003743481 -0.001852899 23 1 -0.001104112 -0.000509018 0.000884676 ------------------------------------------------------------------- Cartesian Forces: Max 0.008661047 RMS 0.002482627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006798723 RMS 0.000980509 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.05075 -0.00552 0.00200 0.00557 0.00730 Eigenvalues --- 0.00921 0.01104 0.01341 0.01586 0.01749 Eigenvalues --- 0.01877 0.02068 0.02454 0.02570 0.02706 Eigenvalues --- 0.02849 0.03015 0.03163 0.03581 0.03640 Eigenvalues --- 0.03737 0.03777 0.04134 0.04809 0.05532 Eigenvalues --- 0.06246 0.06860 0.06894 0.07178 0.07233 Eigenvalues --- 0.08187 0.08666 0.10028 0.10279 0.10770 Eigenvalues --- 0.11207 0.11883 0.15116 0.16126 0.20157 Eigenvalues --- 0.25428 0.25917 0.26194 0.28543 0.29031 Eigenvalues --- 0.30576 0.31381 0.31850 0.32056 0.32250 Eigenvalues --- 0.32329 0.32714 0.33487 0.36959 0.38089 Eigenvalues --- 0.39737 0.40445 0.40583 0.45033 0.47389 Eigenvalues --- 0.53942 1.10523 1.11336 Eigenvectors required to have negative eigenvalues: R11 R7 R14 R15 D40 1 0.54550 0.42429 0.31197 0.21642 -0.17343 D20 D24 R17 D44 D32 1 0.15828 0.13436 0.12568 -0.11735 -0.11641 RFO step: Lambda0=4.374576682D-07 Lambda=-7.35165789D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07572494 RMS(Int)= 0.00315979 Iteration 2 RMS(Cart)= 0.00385541 RMS(Int)= 0.00123559 Iteration 3 RMS(Cart)= 0.00000852 RMS(Int)= 0.00123557 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00123557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81567 -0.00052 0.00000 -0.00427 -0.00397 2.81170 R2 2.88000 -0.00094 0.00000 -0.00060 -0.00003 2.87996 R3 2.12114 -0.00016 0.00000 -0.00203 -0.00203 2.11911 R4 2.12750 0.00003 0.00000 0.00343 0.00343 2.13093 R5 2.07985 0.00083 0.00000 0.01036 0.01153 2.09139 R6 2.64108 -0.00410 0.00000 -0.02784 -0.02750 2.61359 R7 4.12852 -0.00122 0.00000 -0.00949 -0.01104 4.11748 R8 2.82227 -0.00139 0.00000 -0.01003 -0.00981 2.81247 R9 2.07821 0.00140 0.00000 0.01370 0.01579 2.09399 R10 2.64683 -0.00556 0.00000 -0.03893 -0.03843 2.60840 R11 4.06661 -0.00090 0.00000 -0.01466 -0.01760 4.04901 R12 2.12260 -0.00015 0.00000 -0.00135 -0.00135 2.12124 R13 2.12698 0.00002 0.00000 0.00167 0.00167 2.12865 R14 4.84473 -0.00057 0.00000 -0.04102 -0.04026 4.80448 R15 4.86559 -0.00054 0.00000 -0.00837 -0.00752 4.85808 R16 2.07932 0.00064 0.00000 0.00246 0.00246 2.08178 R17 2.62698 0.00680 0.00000 0.04657 0.04747 2.67444 R18 2.08095 -0.00013 0.00000 -0.00290 -0.00290 2.07805 R19 2.66372 0.00137 0.00000 0.00254 0.00304 2.66676 R20 2.65917 0.00097 0.00000 0.00248 0.00277 2.66194 R21 2.30671 0.00043 0.00000 0.00051 0.00051 2.30722 R22 2.80908 -0.00007 0.00000 -0.00360 -0.00357 2.80551 R23 2.30594 0.00077 0.00000 0.00108 0.00108 2.30702 R24 2.82053 0.00054 0.00000 -0.00312 -0.00343 2.81710 R25 2.06308 -0.00005 0.00000 -0.00059 -0.00059 2.06249 R26 2.65487 0.00353 0.00000 0.02500 0.02298 2.67785 R27 2.06771 -0.00001 0.00000 -0.00227 -0.00227 2.06545 A1 1.97123 0.00060 0.00000 0.00524 0.00429 1.97552 A2 1.92892 -0.00039 0.00000 0.00282 0.00252 1.93144 A3 1.87842 -0.00011 0.00000 -0.01304 -0.01230 1.86611 A4 1.91622 0.00038 0.00000 0.01019 0.01002 1.92624 A5 1.91085 -0.00086 0.00000 -0.01128 -0.01062 1.90024 A6 1.85408 0.00035 0.00000 0.00539 0.00529 1.85937 A7 2.04229 0.00074 0.00000 -0.00326 -0.00292 2.03938 A8 2.06577 0.00040 0.00000 0.03371 0.03377 2.09954 A9 1.64796 -0.00175 0.00000 -0.01986 -0.02083 1.62714 A10 2.10347 -0.00103 0.00000 -0.02542 -0.02550 2.07797 A11 1.71188 0.00138 0.00000 0.01076 0.00986 1.72174 A12 2.02350 -0.00011 0.00000 -0.00173 -0.00374 2.01976 A13 2.08711 0.00137 0.00000 0.03369 0.03404 2.12115 A14 1.69093 -0.00131 0.00000 -0.04548 -0.04772 1.64322 A15 2.10829 -0.00128 0.00000 -0.03226 -0.03031 2.07799 A16 1.63220 0.00163 0.00000 0.06521 0.06504 1.69724 A17 1.99439 -0.00032 0.00000 -0.01994 -0.02040 1.97398 A18 1.91435 0.00052 0.00000 0.01356 0.01258 1.92693 A19 1.90271 -0.00039 0.00000 -0.00522 -0.00380 1.89891 A20 1.91084 -0.00007 0.00000 0.00722 0.00799 1.91883 A21 1.87385 0.00036 0.00000 0.01471 0.01421 1.88806 A22 1.86280 -0.00010 0.00000 -0.01008 -0.01020 1.85260 A23 2.10191 -0.00020 0.00000 0.03099 0.03134 2.13326 A24 2.07049 -0.00064 0.00000 -0.01843 -0.01902 2.05147 A25 2.09651 0.00088 0.00000 -0.01258 -0.01243 2.08408 A26 2.06729 -0.00074 0.00000 -0.01188 -0.01254 2.05475 A27 2.10956 -0.00041 0.00000 0.02171 0.02201 2.13157 A28 2.09350 0.00117 0.00000 -0.01020 -0.00998 2.08352 A29 1.88297 0.00082 0.00000 0.00395 0.00377 1.88674 A30 2.02733 0.00023 0.00000 -0.00187 -0.00166 2.02567 A31 1.90082 -0.00013 0.00000 0.00274 0.00232 1.90313 A32 2.35502 -0.00010 0.00000 -0.00093 -0.00075 2.35427 A33 2.02760 0.00053 0.00000 0.00130 0.00176 2.02936 A34 1.90406 -0.00050 0.00000 -0.00045 -0.00137 1.90269 A35 2.35148 -0.00003 0.00000 -0.00080 -0.00035 2.35113 A36 1.64983 0.00061 0.00000 0.06453 0.06568 1.71551 A37 1.59799 -0.00052 0.00000 -0.05171 -0.05069 1.54731 A38 1.87508 -0.00025 0.00000 -0.00860 -0.01179 1.86328 A39 1.41440 0.00035 0.00000 0.08538 0.08653 1.50093 A40 1.41001 -0.00048 0.00000 -0.07650 -0.07575 1.33426 A41 2.29890 -0.00007 0.00000 0.00576 0.00044 2.29934 A42 2.11718 0.00003 0.00000 0.00422 0.00473 2.12191 A43 1.87293 -0.00026 0.00000 -0.00389 -0.00427 1.86867 A44 2.19939 0.00035 0.00000 0.00285 0.00290 2.20229 A45 1.82537 0.00048 0.00000 -0.01522 -0.01324 1.81213 A46 1.86209 -0.00067 0.00000 0.01424 0.01175 1.87384 A47 1.53422 0.00003 0.00000 -0.02767 -0.02781 1.50641 A48 1.72190 -0.00006 0.00000 -0.06703 -0.06477 1.65713 A49 2.28810 -0.00018 0.00000 0.03621 0.03020 2.31830 A50 1.21025 -0.00002 0.00000 0.00454 0.00718 1.21743 A51 1.86172 0.00009 0.00000 0.00109 0.00160 1.86332 A52 2.08760 -0.00022 0.00000 0.00899 0.00816 2.09576 A53 2.19949 0.00023 0.00000 0.00630 0.00656 2.20605 D1 -2.84919 -0.00058 0.00000 -0.04768 -0.04653 -2.89572 D2 0.68741 -0.00064 0.00000 -0.05481 -0.05498 0.63243 D3 -1.08680 -0.00131 0.00000 -0.06237 -0.06047 -1.14726 D4 -0.69481 0.00006 0.00000 -0.02842 -0.02825 -0.72306 D5 2.84179 0.00001 0.00000 -0.03555 -0.03670 2.80509 D6 1.06759 -0.00066 0.00000 -0.04311 -0.04219 1.02540 D7 1.32275 0.00020 0.00000 -0.02789 -0.02759 1.29516 D8 -1.42384 0.00015 0.00000 -0.03503 -0.03604 -1.45987 D9 3.08514 -0.00052 0.00000 -0.04258 -0.04153 3.04362 D10 -0.15666 0.00013 0.00000 0.05610 0.05522 -0.10143 D11 1.99635 0.00021 0.00000 0.06166 0.06051 2.05686 D12 -2.25298 0.00016 0.00000 0.05420 0.05312 -2.19986 D13 -2.31805 -0.00007 0.00000 0.04103 0.04112 -2.27692 D14 -0.16504 0.00001 0.00000 0.04658 0.04641 -0.11863 D15 1.86881 -0.00004 0.00000 0.03913 0.03902 1.90784 D16 1.93605 -0.00022 0.00000 0.03520 0.03519 1.97124 D17 -2.19413 -0.00014 0.00000 0.04075 0.04048 -2.15365 D18 -0.16027 -0.00019 0.00000 0.03329 0.03309 -0.12718 D19 -0.62053 0.00094 0.00000 0.03915 0.03892 -0.58161 D20 2.69265 0.00064 0.00000 0.04266 0.04340 2.73605 D21 2.93036 0.00046 0.00000 0.02595 0.02462 2.95498 D22 -0.03965 0.00016 0.00000 0.02946 0.02910 -0.01054 D23 1.11618 -0.00020 0.00000 0.03016 0.02846 1.14464 D24 -1.85384 -0.00050 0.00000 0.03367 0.03295 -1.82089 D25 -3.06277 -0.00019 0.00000 -0.06714 -0.06713 -3.12990 D26 -0.94093 -0.00017 0.00000 -0.06337 -0.06441 -1.00534 D27 1.30511 -0.00008 0.00000 -0.08466 -0.08406 1.22105 D28 1.13502 -0.00046 0.00000 -0.09937 -0.09896 1.03606 D29 -3.02633 -0.00044 0.00000 -0.09560 -0.09624 -3.12257 D30 -0.78028 -0.00036 0.00000 -0.11689 -0.11589 -0.89617 D31 3.06948 0.00027 0.00000 -0.03585 -0.03762 3.03187 D32 0.91459 -0.00013 0.00000 -0.04486 -0.04546 0.86912 D33 -1.10132 -0.00017 0.00000 -0.04466 -0.04539 -1.14671 D34 -0.44632 -0.00006 0.00000 -0.04411 -0.04472 -0.49104 D35 -2.60122 -0.00047 0.00000 -0.05312 -0.05257 -2.65379 D36 1.66607 -0.00050 0.00000 -0.05291 -0.05250 1.61357 D37 1.26454 0.00135 0.00000 0.01198 0.00929 1.27383 D38 -0.89036 0.00094 0.00000 0.00297 0.00145 -0.88891 D39 -2.90626 0.00090 0.00000 0.00317 0.00152 -2.90475 D40 -2.75471 0.00005 0.00000 0.01931 0.01940 -2.73531 D41 0.56738 -0.00030 0.00000 0.02082 0.02154 0.58893 D42 -0.00581 -0.00001 0.00000 0.01821 0.01846 0.01265 D43 -2.96690 -0.00035 0.00000 0.01973 0.02060 -2.94630 D44 1.78383 0.00039 0.00000 0.02837 0.02893 1.81276 D45 -1.17726 0.00005 0.00000 0.02988 0.03107 -1.14619 D46 -2.84841 -0.00145 0.00000 -0.14206 -0.14091 -2.98932 D47 -0.87975 -0.00141 0.00000 -0.14164 -0.14018 -1.01993 D48 1.33879 -0.00129 0.00000 -0.14202 -0.14087 1.19793 D49 -0.74751 0.00005 0.00000 -0.10278 -0.10318 -0.85069 D50 1.22115 0.00008 0.00000 -0.10235 -0.10246 1.11870 D51 -2.84349 0.00021 0.00000 -0.10274 -0.10314 -2.94663 D52 -0.02347 0.00001 0.00000 -0.01545 -0.01503 -0.03850 D53 2.94817 0.00015 0.00000 -0.01569 -0.01613 2.93204 D54 -2.98514 -0.00022 0.00000 -0.01857 -0.01766 -3.00280 D55 -0.01350 -0.00008 0.00000 -0.01881 -0.01875 -0.03225 D56 3.10823 0.00011 0.00000 -0.00036 0.00129 3.10952 D57 -0.02715 0.00022 0.00000 0.00740 0.00865 -0.01850 D58 3.13765 -0.00022 0.00000 0.01811 0.01661 -3.12893 D59 -0.01227 -0.00009 0.00000 0.02315 0.02205 0.00977 D60 -1.85896 -0.00024 0.00000 -0.05060 -0.04851 -1.90748 D61 -2.22875 -0.00036 0.00000 -0.06667 -0.06488 -2.29363 D62 2.77325 -0.00001 0.00000 -0.03004 -0.03009 2.74317 D63 0.05821 -0.00034 0.00000 -0.03730 -0.03781 0.02040 D64 1.29051 -0.00010 0.00000 -0.04077 -0.03918 1.25133 D65 0.92072 -0.00022 0.00000 -0.05683 -0.05554 0.86518 D66 -0.36046 0.00013 0.00000 -0.02020 -0.02075 -0.38122 D67 -3.07550 -0.00020 0.00000 -0.02746 -0.02847 -3.10398 D68 2.01765 -0.00064 0.00000 -0.03681 -0.03767 1.97999 D69 2.45214 -0.00034 0.00000 -0.04422 -0.04720 2.40494 D70 0.04873 -0.00014 0.00000 -0.04661 -0.04572 0.00301 D71 -2.59012 -0.00039 0.00000 -0.07607 -0.07626 -2.66638 D72 -1.13446 -0.00047 0.00000 -0.03042 -0.03079 -1.16525 D73 -0.69997 -0.00017 0.00000 -0.03783 -0.04032 -0.74030 D74 -3.10338 0.00003 0.00000 -0.04022 -0.03884 3.14096 D75 0.54095 -0.00022 0.00000 -0.06968 -0.06938 0.47157 D76 -0.25038 0.00044 0.00000 0.12714 0.12552 -0.12486 D77 -0.36654 0.00087 0.00000 0.19026 0.19167 -0.17487 D78 1.69321 0.00073 0.00000 0.11663 0.11637 1.80959 D79 -1.99281 0.00083 0.00000 0.14940 0.14988 -1.84294 D80 -0.37668 0.00019 0.00000 0.17709 0.17614 -0.20053 D81 -0.49284 0.00062 0.00000 0.24021 0.24230 -0.25054 D82 1.56691 0.00048 0.00000 0.16659 0.16700 1.73391 D83 -2.11911 0.00058 0.00000 0.19935 0.20050 -1.91861 D84 -2.00679 -0.00004 0.00000 0.05998 0.05847 -1.94832 D85 -2.12296 0.00039 0.00000 0.12310 0.12463 -1.99833 D86 -0.06320 0.00025 0.00000 0.04948 0.04933 -0.01388 D87 2.53396 0.00035 0.00000 0.08224 0.08283 2.61679 D88 1.58710 -0.00028 0.00000 0.05197 0.04985 1.63695 D89 1.47093 0.00015 0.00000 0.11509 0.11601 1.58694 D90 -2.75250 0.00001 0.00000 0.04147 0.04071 -2.71179 D91 -0.15534 0.00011 0.00000 0.07424 0.07421 -0.08113 Item Value Threshold Converged? Maximum Force 0.006799 0.000450 NO RMS Force 0.000981 0.000300 NO Maximum Displacement 0.397254 0.001800 NO RMS Displacement 0.076737 0.001200 NO Predicted change in Energy=-4.657066D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.294045 -0.784762 0.137331 2 6 0 0.113918 -0.831328 0.616159 3 6 0 -0.932344 1.654883 0.621872 4 6 0 -1.857765 0.629446 0.067710 5 1 0 -1.390628 -1.292800 -0.857694 6 1 0 -1.908639 -1.386998 0.866135 7 1 0 -2.129844 0.890704 -0.989527 8 1 0 -2.817294 0.667141 0.656548 9 1 0 -1.250700 2.708676 0.495207 10 1 0 0.661755 -1.781143 0.466010 11 6 0 -0.018474 1.344585 1.608682 12 1 0 0.398202 2.108174 2.284630 13 6 0 0.548740 0.048090 1.591037 14 1 0 1.416784 -0.169689 2.230031 15 8 0 2.703652 1.536161 -0.442596 16 6 0 2.314192 0.221164 -0.775098 17 8 0 3.190783 -0.627132 -0.723589 18 6 0 1.583950 2.376686 -0.597674 19 8 0 1.760176 3.561040 -0.359638 20 6 0 0.873885 0.218968 -1.135081 21 1 0 0.442280 -0.564549 -1.760394 22 6 0 0.418927 1.557499 -1.038101 23 1 0 -0.381361 2.014663 -1.625605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487887 0.000000 3 C 2.513459 2.697395 0.000000 4 C 1.524011 2.514396 1.488295 0.000000 5 H 1.121386 2.156122 3.329862 2.183946 0.000000 6 H 1.127639 2.112344 3.204038 2.169358 1.802442 7 H 2.185305 3.252398 2.148158 1.122513 2.309007 8 H 2.167463 3.292271 2.128350 1.126431 2.858265 9 H 3.511988 3.795844 1.108094 2.207822 4.226314 10 H 2.219450 1.106715 3.791005 3.509638 2.490572 11 C 2.885494 2.395250 1.380304 2.503799 3.862852 12 H 3.980412 3.391944 2.177290 3.491527 4.963945 13 C 2.490534 1.383051 2.390539 2.906847 3.399326 14 H 3.479411 2.177109 3.381367 4.004612 4.321688 15 O 4.658817 3.665063 3.790468 4.678575 4.993842 16 C 3.855358 2.807942 3.814062 4.275773 4.003074 17 O 4.569433 3.362100 4.900820 5.262412 4.631461 18 C 4.337954 3.731720 2.887911 3.916757 4.730841 19 O 5.334908 4.791162 3.441868 4.676149 5.808218 20 C 2.706737 2.178878 2.900206 3.012824 2.736860 21 H 2.581604 2.413917 3.534213 3.171403 2.169048 22 C 3.130831 2.921660 2.142645 2.695817 3.381012 23 H 3.431868 3.656565 2.341831 2.639301 3.542262 6 7 8 9 10 6 H 0.000000 7 H 2.946242 0.000000 8 H 2.255896 1.797813 0.000000 9 H 4.164735 2.506462 2.578393 0.000000 10 H 2.631041 4.129211 4.258425 4.880246 0.000000 11 C 3.403770 3.378548 3.032967 2.149174 3.396849 12 H 4.421524 4.312001 3.881578 2.506295 4.301584 13 C 2.936609 3.813676 3.547771 3.393750 2.150476 14 H 3.794798 4.905972 4.593860 4.290695 2.505717 15 O 5.615235 4.906977 5.695977 4.229794 3.999926 16 C 4.807508 4.499302 5.346088 4.528779 2.877521 17 O 5.395250 5.539280 6.298961 5.686813 3.023718 18 C 5.339123 4.019198 4.885342 3.056116 4.389693 19 O 6.280590 4.760221 5.510038 3.243865 5.516080 20 C 3.785027 3.081363 4.127420 3.656548 2.570784 21 H 3.619654 3.054148 4.240695 4.320639 2.546594 22 C 4.208770 2.634997 3.760013 2.542419 3.669856 23 H 4.484712 2.173722 3.599695 2.394837 4.457700 11 12 13 14 15 11 C 0.000000 12 H 1.101632 0.000000 13 C 1.415254 2.178917 0.000000 14 H 2.176940 2.495827 1.099655 0.000000 15 O 3.413855 3.616636 3.315669 3.421825 0.000000 16 C 3.519348 4.073544 2.957257 3.160523 1.411189 17 O 4.430179 4.932524 3.576844 3.475658 2.235194 18 C 2.915648 3.128223 3.359237 3.808922 1.408638 19 O 3.456957 3.310279 4.196847 4.554409 2.235433 20 C 3.097023 3.935708 2.750751 3.430710 2.358512 21 H 3.899713 4.848465 3.408628 4.126628 3.356096 22 C 2.691117 3.368117 3.034392 3.828783 2.361154 23 H 3.322845 3.988283 3.883205 4.782326 3.338529 16 17 18 19 20 16 C 0.000000 17 O 1.220931 0.000000 18 C 2.282763 3.408913 0.000000 19 O 3.410910 4.440707 1.220824 0.000000 20 C 1.484613 2.500646 2.334255 3.543482 0.000000 21 H 2.256592 2.938222 3.362468 4.551863 1.091420 22 C 2.333879 3.543264 1.490745 2.504683 1.417060 23 H 3.347537 4.533534 2.247254 2.929187 2.245168 21 22 23 21 H 0.000000 22 C 2.241728 0.000000 23 H 2.710884 1.092987 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 2.368923 0.866122 -0.441528 2 6 0 1.251164 1.326699 0.425819 3 6 0 1.372909 -1.356608 0.178877 4 6 0 2.389342 -0.644439 -0.642524 5 1 0 2.343491 1.391301 -1.432005 6 1 0 3.327033 1.179918 0.063574 7 1 0 2.250029 -0.896826 -1.727387 8 1 0 3.407048 -1.034737 -0.358292 9 1 0 1.275450 -2.443643 -0.012772 10 1 0 1.029536 2.410989 0.421831 11 6 0 0.930549 -0.845703 1.382427 12 1 0 0.493245 -1.484170 2.166467 13 6 0 0.843461 0.561672 1.503475 14 1 0 0.313752 0.997424 2.362993 15 8 0 -2.162659 0.009354 0.218234 16 6 0 -1.470720 1.150277 -0.241081 17 8 0 -1.965187 2.229118 0.045760 18 6 0 -1.475851 -1.132478 -0.238684 19 8 0 -1.959157 -2.211542 0.065372 20 6 0 -0.274210 0.716091 -1.005229 21 1 0 0.197400 1.364634 -1.745618 22 6 0 -0.279770 -0.700910 -1.016796 23 1 0 0.124259 -1.344671 -1.802260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2532358 0.8533251 0.6493887 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.2568441680 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.500977406208E-01 A.U. after 15 cycles Convg = 0.3906D-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 -0.002667219 -0.000027111 0.001604225 2 6 0.002737623 -0.009796463 -0.001181879 3 6 -0.009572004 0.011635308 -0.001834821 4 6 -0.001313196 -0.003098715 0.000429088 5 1 -0.000082056 0.000281083 -0.000106442 6 1 -0.000188892 -0.000053839 -0.000783253 7 1 -0.000070931 -0.000727442 -0.000201511 8 1 0.000640526 0.000566318 0.000294068 9 1 -0.000196149 -0.002345802 0.000090625 10 1 -0.002189454 0.001363045 -0.000929738 11 6 0.013753870 -0.016753379 0.006036409 12 1 -0.001112971 0.000070672 -0.001469241 13 6 -0.004471502 0.017423387 0.004008581 14 1 -0.000155751 -0.001217800 -0.000245118 15 8 -0.000400237 -0.000123670 -0.000415198 16 6 0.001226718 0.000977912 0.000105772 17 8 -0.000672359 0.000425871 0.000393599 18 6 0.000126553 -0.000914287 0.001489137 19 8 -0.000031303 -0.001079081 -0.000609534 20 6 -0.003209511 0.013896339 0.001039301 21 1 0.000890777 -0.000002226 -0.000587930 22 6 0.006498924 -0.010337393 -0.005612826 23 1 0.000458545 -0.000162729 -0.001513315 ------------------------------------------------------------------- Cartesian Forces: Max 0.017423387 RMS 0.004844689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012279788 RMS 0.001740415 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.05085 -0.00087 0.00186 0.00560 0.00730 Eigenvalues --- 0.00935 0.01138 0.01387 0.01591 0.01761 Eigenvalues --- 0.01915 0.02067 0.02504 0.02582 0.02703 Eigenvalues --- 0.02848 0.03015 0.03166 0.03581 0.03648 Eigenvalues --- 0.03743 0.03767 0.04132 0.04869 0.05603 Eigenvalues --- 0.06255 0.06855 0.06923 0.07161 0.07230 Eigenvalues --- 0.08333 0.08723 0.10037 0.10331 0.10779 Eigenvalues --- 0.11239 0.11907 0.15118 0.16132 0.20215 Eigenvalues --- 0.25609 0.25935 0.26281 0.28550 0.29174 Eigenvalues --- 0.30590 0.31448 0.31854 0.32056 0.32250 Eigenvalues --- 0.32329 0.32855 0.33611 0.36969 0.38151 Eigenvalues --- 0.40049 0.40449 0.40776 0.45053 0.47463 Eigenvalues --- 0.54111 1.10523 1.11345 Eigenvectors required to have negative eigenvalues: R11 R7 R14 R15 D40 1 0.54852 0.42418 0.30699 0.21518 -0.17228 D20 D24 R17 D32 D33 1 0.16004 0.13434 0.12518 -0.11912 -0.11581 RFO step: Lambda0=9.860788198D-05 Lambda=-4.27490472D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.852 Iteration 1 RMS(Cart)= 0.08501453 RMS(Int)= 0.00460183 Iteration 2 RMS(Cart)= 0.00497582 RMS(Int)= 0.00167355 Iteration 3 RMS(Cart)= 0.00001905 RMS(Int)= 0.00167347 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00167347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81170 0.00212 0.00000 0.00729 0.00847 2.82017 R2 2.87996 -0.00127 0.00000 -0.01334 -0.01094 2.86902 R3 2.11911 -0.00003 0.00000 0.00101 0.00101 2.12013 R4 2.13093 -0.00037 0.00000 -0.00228 -0.00228 2.12865 R5 2.09139 -0.00295 0.00000 -0.01537 -0.01322 2.07816 R6 2.61359 0.00594 0.00000 0.03161 0.03086 2.64445 R7 4.11748 0.00300 0.00000 -0.04395 -0.04785 4.06963 R8 2.81247 0.00192 0.00000 0.00201 0.00274 2.81520 R9 2.09399 -0.00283 0.00000 -0.01222 -0.01100 2.08299 R10 2.60840 0.00957 0.00000 0.04342 0.04347 2.65187 R11 4.04901 0.00366 0.00000 0.01469 0.01250 4.06151 R12 2.12124 0.00004 0.00000 0.00033 0.00033 2.12157 R13 2.12865 -0.00037 0.00000 -0.00101 -0.00101 2.12764 R14 4.80448 0.00173 0.00000 0.02016 0.02143 4.82591 R15 4.85808 0.00118 0.00000 -0.02949 -0.02792 4.83016 R16 2.08178 -0.00127 0.00000 -0.00112 -0.00112 2.08067 R17 2.67444 -0.01228 0.00000 -0.05517 -0.05590 2.61854 R18 2.07805 -0.00002 0.00000 0.00112 0.00112 2.07917 R19 2.66676 -0.00195 0.00000 -0.00275 -0.00243 2.66433 R20 2.66194 -0.00171 0.00000 0.00074 0.00075 2.66269 R21 2.30722 -0.00076 0.00000 -0.00110 -0.00110 2.30612 R22 2.80551 0.00084 0.00000 0.01337 0.01357 2.81908 R23 2.30702 -0.00117 0.00000 -0.00119 -0.00119 2.30583 R24 2.81710 -0.00023 0.00000 0.00266 0.00235 2.81945 R25 2.06249 -0.00001 0.00000 0.00356 0.00356 2.06605 R26 2.67785 -0.00947 0.00000 -0.04074 -0.04261 2.63524 R27 2.06545 0.00041 0.00000 0.00272 0.00272 2.06817 A1 1.97552 -0.00050 0.00000 0.01495 0.01376 1.98928 A2 1.93144 0.00059 0.00000 -0.01280 -0.01221 1.91923 A3 1.86611 0.00013 0.00000 0.00044 0.00059 1.86670 A4 1.92624 -0.00079 0.00000 -0.00490 -0.00550 1.92074 A5 1.90024 0.00085 0.00000 -0.00188 -0.00055 1.89968 A6 1.85937 -0.00021 0.00000 0.00397 0.00378 1.86314 A7 2.03938 -0.00122 0.00000 -0.01754 -0.01507 2.02430 A8 2.09954 -0.00035 0.00000 -0.01976 -0.01933 2.08021 A9 1.62714 0.00208 0.00000 0.04831 0.04463 1.67177 A10 2.07797 0.00158 0.00000 0.03795 0.03561 2.11358 A11 1.72174 -0.00216 0.00000 -0.06045 -0.05960 1.66214 A12 2.01976 -0.00060 0.00000 -0.01054 -0.00965 2.01011 A13 2.12115 -0.00144 0.00000 -0.03296 -0.03287 2.08828 A14 1.64322 0.00204 0.00000 0.01947 0.01764 1.66086 A15 2.07799 0.00221 0.00000 0.03519 0.03438 2.11237 A16 1.69724 -0.00246 0.00000 -0.00617 -0.00680 1.69045 A17 1.97398 -0.00002 0.00000 0.00753 0.00607 1.98005 A18 1.92693 -0.00093 0.00000 -0.01112 -0.01143 1.91550 A19 1.89891 0.00085 0.00000 0.00871 0.00991 1.90882 A20 1.91883 0.00036 0.00000 0.01044 0.01083 1.92965 A21 1.88806 -0.00036 0.00000 -0.01313 -0.01259 1.87547 A22 1.85260 0.00013 0.00000 -0.00318 -0.00336 1.84924 A23 2.13326 -0.00171 0.00000 -0.05982 -0.06020 2.07306 A24 2.05147 0.00076 0.00000 0.01599 0.01614 2.06761 A25 2.08408 0.00091 0.00000 0.04827 0.04797 2.13205 A26 2.05475 0.00098 0.00000 0.01045 0.00992 2.06467 A27 2.13157 -0.00172 0.00000 -0.05700 -0.05691 2.07466 A28 2.08352 0.00069 0.00000 0.05097 0.05093 2.13445 A29 1.88674 -0.00203 0.00000 -0.00417 -0.00438 1.88235 A30 2.02567 -0.00007 0.00000 0.00711 0.00711 2.03278 A31 1.90313 0.00020 0.00000 -0.00266 -0.00261 1.90052 A32 2.35427 -0.00013 0.00000 -0.00441 -0.00444 2.34983 A33 2.02936 -0.00037 0.00000 0.00512 0.00548 2.03484 A34 1.90269 0.00066 0.00000 -0.00315 -0.00391 1.89878 A35 2.35113 -0.00029 0.00000 -0.00202 -0.00170 2.34942 A36 1.71551 -0.00111 0.00000 0.02431 0.02448 1.73999 A37 1.54731 -0.00003 0.00000 -0.03917 -0.03846 1.50885 A38 1.86328 0.00128 0.00000 0.04631 0.04362 1.90691 A39 1.50093 -0.00036 0.00000 0.07174 0.07194 1.57287 A40 1.33426 -0.00017 0.00000 -0.09654 -0.09299 1.24128 A41 2.29934 0.00061 0.00000 0.05610 0.04721 2.34655 A42 2.12191 -0.00045 0.00000 -0.02481 -0.02510 2.09681 A43 1.86867 0.00063 0.00000 0.00203 0.00120 1.86987 A44 2.20229 -0.00030 0.00000 0.01008 0.01123 2.21352 A45 1.81213 -0.00114 0.00000 -0.06194 -0.06142 1.75071 A46 1.87384 0.00036 0.00000 -0.00979 -0.01390 1.85995 A47 1.50641 0.00058 0.00000 0.06626 0.06875 1.57516 A48 1.65713 -0.00043 0.00000 -0.08488 -0.08425 1.57288 A49 2.31830 -0.00050 0.00000 -0.01040 -0.01715 2.30115 A50 1.21743 0.00078 0.00000 0.09379 0.09577 1.31320 A51 1.86332 0.00054 0.00000 0.00856 0.00986 1.87318 A52 2.09576 -0.00010 0.00000 -0.00521 -0.00517 2.09059 A53 2.20605 -0.00044 0.00000 -0.00590 -0.00698 2.19907 D1 -2.89572 0.00093 0.00000 -0.03075 -0.02893 -2.92466 D2 0.63243 0.00054 0.00000 -0.04107 -0.04024 0.59219 D3 -1.14726 0.00188 0.00000 0.00395 0.00633 -1.14093 D4 -0.72306 -0.00004 0.00000 -0.03595 -0.03548 -0.75854 D5 2.80509 -0.00042 0.00000 -0.04628 -0.04679 2.75831 D6 1.02540 0.00091 0.00000 -0.00126 -0.00021 1.02519 D7 1.29516 0.00009 0.00000 -0.03763 -0.03697 1.25819 D8 -1.45987 -0.00029 0.00000 -0.04795 -0.04828 -1.50816 D9 3.04362 0.00104 0.00000 -0.00293 -0.00171 3.04191 D10 -0.10143 0.00024 0.00000 0.06269 0.06292 -0.03851 D11 2.05686 -0.00001 0.00000 0.07342 0.07280 2.12966 D12 -2.19986 0.00012 0.00000 0.06840 0.06802 -2.13184 D13 -2.27692 0.00045 0.00000 0.07222 0.07311 -2.20382 D14 -0.11863 0.00021 0.00000 0.08295 0.08299 -0.03564 D15 1.90784 0.00033 0.00000 0.07793 0.07820 1.98604 D16 1.97124 0.00066 0.00000 0.07131 0.07199 2.04323 D17 -2.15365 0.00041 0.00000 0.08204 0.08187 -2.07178 D18 -0.12718 0.00054 0.00000 0.07702 0.07709 -0.05009 D19 -0.58161 -0.00093 0.00000 -0.00311 -0.00365 -0.58526 D20 2.73605 -0.00070 0.00000 -0.03751 -0.03622 2.69983 D21 2.95498 -0.00070 0.00000 -0.00119 -0.00370 2.95128 D22 -0.01054 -0.00046 0.00000 -0.03559 -0.03627 -0.04681 D23 1.14464 0.00011 0.00000 0.01205 0.00879 1.15343 D24 -1.82089 0.00034 0.00000 -0.02235 -0.02378 -1.84466 D25 -3.12990 0.00008 0.00000 -0.12266 -0.12327 3.03001 D26 -1.00534 -0.00045 0.00000 -0.15240 -0.15373 -1.15907 D27 1.22105 -0.00053 0.00000 -0.14650 -0.14763 1.07342 D28 1.03606 0.00034 0.00000 -0.10310 -0.10217 0.93389 D29 -3.12257 -0.00020 0.00000 -0.13285 -0.13262 3.02800 D30 -0.89617 -0.00027 0.00000 -0.12694 -0.12652 -1.02270 D31 3.03187 -0.00086 0.00000 -0.03334 -0.03490 2.99697 D32 0.86912 0.00009 0.00000 -0.03218 -0.03263 0.83649 D33 -1.14671 -0.00005 0.00000 -0.02667 -0.02731 -1.17403 D34 -0.49104 0.00011 0.00000 -0.04887 -0.04886 -0.53990 D35 -2.65379 0.00107 0.00000 -0.04771 -0.04659 -2.70038 D36 1.61357 0.00092 0.00000 -0.04219 -0.04128 1.57229 D37 1.27383 -0.00178 0.00000 -0.05017 -0.05248 1.22136 D38 -0.88891 -0.00083 0.00000 -0.04901 -0.05021 -0.93912 D39 -2.90475 -0.00098 0.00000 -0.04350 -0.04490 -2.94964 D40 -2.73531 0.00017 0.00000 0.04219 0.04084 -2.69447 D41 0.58893 0.00027 0.00000 0.00882 0.00974 0.59866 D42 0.01265 0.00055 0.00000 0.01588 0.01563 0.02828 D43 -2.94630 0.00065 0.00000 -0.01749 -0.01547 -2.96177 D44 1.81276 -0.00036 0.00000 0.03048 0.03161 1.84437 D45 -1.14619 -0.00025 0.00000 -0.00289 0.00051 -1.14568 D46 -2.98932 0.00051 0.00000 -0.08191 -0.08119 -3.07051 D47 -1.01993 0.00075 0.00000 -0.10366 -0.10088 -1.12081 D48 1.19793 0.00054 0.00000 -0.08868 -0.08618 1.11175 D49 -0.85069 -0.00097 0.00000 -0.11279 -0.11251 -0.96320 D50 1.11870 -0.00073 0.00000 -0.13453 -0.13220 0.98650 D51 -2.94663 -0.00094 0.00000 -0.11956 -0.11749 -3.06412 D52 -0.03850 0.00023 0.00000 0.01929 0.01862 -0.01989 D53 2.93204 -0.00024 0.00000 0.04155 0.04097 2.97301 D54 -3.00280 0.00062 0.00000 -0.00145 -0.00175 -3.00454 D55 -0.03225 0.00014 0.00000 0.02081 0.02061 -0.01165 D56 3.10952 -0.00014 0.00000 0.02466 0.02674 3.13626 D57 -0.01850 -0.00018 0.00000 0.02201 0.02338 0.00488 D58 -3.12893 0.00021 0.00000 0.00662 0.00484 -3.12409 D59 0.00977 -0.00001 0.00000 -0.00606 -0.00761 0.00216 D60 -1.90748 -0.00077 0.00000 -0.08972 -0.08837 -1.99584 D61 -2.29363 -0.00027 0.00000 -0.11514 -0.11098 -2.40460 D62 2.74317 0.00005 0.00000 -0.05380 -0.05317 2.68999 D63 0.02040 0.00036 0.00000 -0.02985 -0.03087 -0.01046 D64 1.25133 -0.00082 0.00000 -0.09322 -0.09273 1.15860 D65 0.86518 -0.00033 0.00000 -0.11864 -0.11534 0.74984 D66 -0.38122 -0.00001 0.00000 -0.05730 -0.05754 -0.43875 D67 -3.10398 0.00031 0.00000 -0.03335 -0.03523 -3.13921 D68 1.97999 0.00036 0.00000 -0.04699 -0.04938 1.93061 D69 2.40494 -0.00033 0.00000 -0.06649 -0.06826 2.33668 D70 0.00301 0.00023 0.00000 -0.01258 -0.01182 -0.00880 D71 -2.66638 0.00034 0.00000 -0.00657 -0.00598 -2.67237 D72 -1.16525 0.00008 0.00000 -0.06296 -0.06500 -1.23025 D73 -0.74030 -0.00060 0.00000 -0.08247 -0.08389 -0.82418 D74 3.14096 -0.00004 0.00000 -0.02856 -0.02745 3.11352 D75 0.47157 0.00007 0.00000 -0.02255 -0.02161 0.44996 D76 -0.12486 0.00006 0.00000 0.14227 0.14253 0.01767 D77 -0.17487 -0.00041 0.00000 0.20074 0.19886 0.02399 D78 1.80959 -0.00083 0.00000 0.07138 0.07140 1.88099 D79 -1.84294 -0.00080 0.00000 0.06552 0.06621 -1.77673 D80 -0.20053 0.00094 0.00000 0.22638 0.22983 0.02930 D81 -0.25054 0.00047 0.00000 0.28484 0.28617 0.03563 D82 1.73391 0.00005 0.00000 0.15548 0.15871 1.89262 D83 -1.91861 0.00008 0.00000 0.14962 0.15352 -1.76510 D84 -1.94832 0.00055 0.00000 0.09606 0.09640 -1.85192 D85 -1.99833 0.00009 0.00000 0.15452 0.15273 -1.84560 D86 -0.01388 -0.00034 0.00000 0.02516 0.02527 0.01140 D87 2.61679 -0.00031 0.00000 0.01930 0.02008 2.63687 D88 1.63695 0.00092 0.00000 0.13238 0.13217 1.76912 D89 1.58694 0.00045 0.00000 0.19084 0.18850 1.77544 D90 -2.71179 0.00002 0.00000 0.06148 0.06104 -2.65075 D91 -0.08113 0.00005 0.00000 0.05563 0.05585 -0.02528 Item Value Threshold Converged? Maximum Force 0.012280 0.000450 NO RMS Force 0.001740 0.000300 NO Maximum Displacement 0.460553 0.001800 NO RMS Displacement 0.086983 0.001200 NO Predicted change in Energy=-3.627306D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.336734 -0.760115 0.120791 2 6 0 0.083105 -0.876938 0.565283 3 6 0 -0.883169 1.662954 0.618151 4 6 0 -1.868645 0.661878 0.122152 5 1 0 -1.458013 -1.215184 -0.897498 6 1 0 -1.954830 -1.380446 0.829307 7 1 0 -2.224041 0.934975 -0.907184 8 1 0 -2.774516 0.721034 0.788142 9 1 0 -1.184513 2.716478 0.498650 10 1 0 0.568150 -1.846136 0.378834 11 6 0 0.063016 1.286251 1.583607 12 1 0 0.483903 2.060508 2.243661 13 6 0 0.564357 -0.005069 1.548399 14 1 0 1.415420 -0.322373 2.169333 15 8 0 2.670813 1.639651 -0.400136 16 6 0 2.342460 0.291371 -0.649436 17 8 0 3.232957 -0.525642 -0.479875 18 6 0 1.524612 2.417921 -0.656835 19 8 0 1.638558 3.623612 -0.507843 20 6 0 0.919872 0.214542 -1.091912 21 1 0 0.584348 -0.615179 -1.719846 22 6 0 0.417161 1.515277 -1.086737 23 1 0 -0.378117 1.900109 -1.732652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492369 0.000000 3 C 2.514826 2.718001 0.000000 4 C 1.518221 2.524608 1.489742 0.000000 5 H 1.121922 2.151553 3.303228 2.175240 0.000000 6 H 1.126432 2.115753 3.233470 2.163003 1.804437 7 H 2.171952 3.282394 2.157438 1.122685 2.282559 8 H 2.169418 3.281643 2.119741 1.125897 2.885048 9 H 3.500378 3.811028 1.102271 2.197992 4.181148 10 H 2.207852 1.099717 3.804906 3.506279 2.476380 11 C 2.878671 2.390977 1.403309 2.501401 3.837524 12 H 3.972054 3.406785 2.160837 3.462867 4.936403 13 C 2.494455 1.399384 2.396454 2.898016 3.396582 14 H 3.458684 2.157680 3.410454 3.993092 4.296415 15 O 4.700072 3.736507 3.697058 4.672848 5.044269 16 C 3.903248 2.818718 3.727290 4.297212 4.095710 17 O 4.614960 3.337264 4.789374 5.272475 4.759735 18 C 4.346484 3.798369 2.827185 3.899321 4.706743 19 O 5.335223 4.881186 3.386908 4.633491 5.757997 20 C 2.740963 2.153556 2.876311 3.074067 2.781412 21 H 2.664491 2.354056 3.579068 3.322802 2.281995 22 C 3.116357 2.926338 2.149258 2.722979 3.317757 23 H 3.380975 3.633899 2.416112 2.682386 3.401281 6 7 8 9 10 6 H 0.000000 7 H 2.906725 0.000000 8 H 2.256058 1.795251 0.000000 9 H 4.181807 2.496146 2.567822 0.000000 10 H 2.604846 4.145449 4.234538 4.889134 0.000000 11 C 3.428111 3.399715 3.000637 2.186094 3.393889 12 H 4.448369 4.304371 3.811826 2.501793 4.329728 13 C 2.958895 3.832588 3.500470 3.401079 2.181152 14 H 3.778065 4.928647 4.533426 4.334218 2.499121 15 O 5.659425 4.971243 5.648669 4.102549 4.144719 16 C 4.842350 4.618829 5.332418 4.431566 2.962170 17 O 5.418283 5.665229 6.265126 5.566228 3.095526 18 C 5.361225 4.039085 4.842508 2.960345 4.491059 19 O 6.304047 4.723125 5.438727 3.131397 5.643590 20 C 3.807753 3.230686 4.176079 3.635657 2.556012 21 H 3.678484 3.309146 4.399709 4.376132 2.433100 22 C 4.205090 2.710154 3.785868 2.553761 3.670122 23 H 4.451034 2.240606 3.672513 2.509072 4.403198 11 12 13 14 15 11 C 0.000000 12 H 1.101041 0.000000 13 C 1.385673 2.180934 0.000000 14 H 2.181683 2.559565 1.100250 0.000000 15 O 3.295562 3.456784 3.307423 3.468101 0.000000 16 C 3.342473 3.867051 2.842535 3.030107 1.409902 17 O 4.193976 4.654366 3.392097 3.219172 2.238495 18 C 2.904569 3.102208 3.414093 3.938066 1.409033 19 O 3.509950 3.368575 4.306897 4.773663 2.239029 20 C 3.006852 3.837148 2.673175 3.342090 2.361204 21 H 3.847080 4.783177 3.324765 3.987748 3.343535 22 C 2.703444 3.375394 3.045827 3.869816 2.359202 23 H 3.401323 4.071839 3.909381 4.835462 3.337576 16 17 18 19 20 16 C 0.000000 17 O 1.220348 0.000000 18 C 2.278408 3.407979 0.000000 19 O 3.408717 4.445132 1.220194 0.000000 20 C 1.491792 2.504561 2.325915 3.532619 0.000000 21 H 2.249126 2.925863 3.348699 4.532952 1.093305 22 C 2.322919 3.530204 1.491988 2.504397 1.394509 23 H 3.341097 4.526983 2.246306 2.921916 2.221814 21 22 23 21 H 0.000000 22 C 2.228816 0.000000 23 H 2.693173 1.094426 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 2.441335 0.675539 -0.515375 2 6 0 1.345456 1.345005 0.244906 3 6 0 1.250588 -1.369851 0.334831 4 6 0 2.372694 -0.840918 -0.490056 5 1 0 2.451622 1.042469 -1.575548 6 1 0 3.412715 1.003610 -0.048858 7 1 0 2.310811 -1.235455 -1.539310 8 1 0 3.329601 -1.250883 -0.061218 9 1 0 1.085589 -2.457123 0.259885 10 1 0 1.234471 2.426376 0.078480 11 6 0 0.811374 -0.647021 1.454601 12 1 0 0.319279 -1.190016 2.276362 13 6 0 0.848472 0.737205 1.403294 14 1 0 0.379592 1.366799 2.174210 15 8 0 -2.159988 0.051837 0.212290 16 6 0 -1.422811 1.160047 -0.252752 17 8 0 -1.856478 2.262861 0.038764 18 6 0 -1.508124 -1.116643 -0.229414 19 8 0 -2.027730 -2.178850 0.071584 20 6 0 -0.250374 0.667412 -1.032590 21 1 0 0.195673 1.295176 -1.808650 22 6 0 -0.297802 -0.726100 -1.009559 23 1 0 0.089358 -1.395782 -1.783770 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2623956 0.8609051 0.6513425 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9592192769 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504872780559E-01 A.U. after 15 cycles Convg = 0.9360D-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 0.001367291 -0.003825281 0.000891536 2 6 -0.002282515 0.007319328 -0.001429342 3 6 0.004240322 -0.002802999 -0.000133038 4 6 -0.000988345 0.001103696 -0.000374815 5 1 -0.000063322 -0.000109879 -0.000236830 6 1 -0.000322409 -0.000655570 -0.000447618 7 1 0.000592689 0.000847339 -0.000179928 8 1 -0.000122887 -0.000382111 0.000586215 9 1 0.002003697 0.000434526 0.001520255 10 1 0.001413559 -0.000748407 0.001275809 11 6 -0.008601550 0.012417582 -0.003044353 12 1 0.002084890 -0.001933643 0.000635359 13 6 0.001276441 -0.011701011 -0.000898130 14 1 0.000732492 0.002806654 0.001349486 15 8 -0.000129178 -0.000443590 0.000574402 16 6 -0.000129764 0.000597673 -0.001353535 17 8 0.000458671 0.000388875 0.000136787 18 6 -0.000360886 -0.001164272 -0.001013291 19 8 0.000488548 -0.000210279 0.000511511 20 6 0.007037041 -0.019297962 0.001114389 21 1 0.000383211 0.000797356 -0.002231913 22 6 -0.008761944 0.016523700 0.002002583 23 1 -0.000316050 0.000038276 0.000744459 ------------------------------------------------------------------- Cartesian Forces: Max 0.019297962 RMS 0.004348156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014133583 RMS 0.001605503 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 16 17 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05207 -0.00545 0.00092 0.00561 0.00734 Eigenvalues --- 0.00947 0.01137 0.01475 0.01604 0.01742 Eigenvalues --- 0.01955 0.02046 0.02531 0.02651 0.02725 Eigenvalues --- 0.02936 0.03025 0.03168 0.03583 0.03708 Eigenvalues --- 0.03777 0.03811 0.04167 0.04967 0.05782 Eigenvalues --- 0.06310 0.06884 0.06999 0.07188 0.07255 Eigenvalues --- 0.08375 0.09108 0.10027 0.10348 0.10819 Eigenvalues --- 0.11241 0.11936 0.15121 0.16212 0.20629 Eigenvalues --- 0.25724 0.25941 0.26363 0.28584 0.29363 Eigenvalues --- 0.30659 0.31464 0.31866 0.32075 0.32250 Eigenvalues --- 0.32329 0.32877 0.33858 0.36997 0.38224 Eigenvalues --- 0.40163 0.40455 0.40857 0.45368 0.47704 Eigenvalues --- 0.54353 1.10524 1.11346 Eigenvectors required to have negative eigenvalues: R11 R7 R14 R15 D40 1 -0.54545 -0.42606 -0.30693 -0.22250 0.16892 D20 D24 R17 D32 D33 1 -0.15854 -0.12826 -0.12659 0.11882 0.11615 RFO step: Lambda0=5.850462871D-05 Lambda=-5.74411966D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06269275 RMS(Int)= 0.00228724 Iteration 2 RMS(Cart)= 0.00266093 RMS(Int)= 0.00083933 Iteration 3 RMS(Cart)= 0.00000416 RMS(Int)= 0.00083932 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00083932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82017 -0.00015 0.00000 -0.00685 -0.00622 2.81394 R2 2.86902 0.00420 0.00000 0.01608 0.01663 2.88565 R3 2.12013 0.00027 0.00000 -0.00148 -0.00148 2.11864 R4 2.12865 0.00026 0.00000 0.00241 0.00241 2.13106 R5 2.07816 0.00233 0.00000 0.01344 0.01425 2.09242 R6 2.64445 -0.00113 0.00000 -0.01702 -0.01648 2.62798 R7 4.06963 -0.00062 0.00000 0.01134 0.01129 4.08092 R8 2.81520 0.00145 0.00000 0.01292 0.01283 2.82803 R9 2.08299 0.00042 0.00000 -0.00109 -0.00006 2.08293 R10 2.65187 -0.00539 0.00000 -0.03383 -0.03399 2.61788 R11 4.06151 -0.00131 0.00000 0.03116 0.02818 4.08968 R12 2.12157 0.00018 0.00000 0.00095 0.00095 2.12252 R13 2.12764 0.00043 0.00000 -0.00080 -0.00080 2.12684 R14 4.82591 -0.00130 0.00000 0.03207 0.03329 4.85920 R15 4.83016 -0.00096 0.00000 -0.05504 -0.05502 4.77514 R16 2.08067 -0.00018 0.00000 -0.00449 -0.00449 2.07617 R17 2.61854 0.00723 0.00000 0.04322 0.04363 2.66217 R18 2.07917 0.00052 0.00000 -0.00227 -0.00227 2.07690 R19 2.66433 0.00045 0.00000 -0.00709 -0.00681 2.65752 R20 2.66269 0.00106 0.00000 0.00209 0.00266 2.66534 R21 2.30612 0.00009 0.00000 0.00134 0.00134 2.30747 R22 2.81908 -0.00052 0.00000 -0.00773 -0.00811 2.81097 R23 2.30583 -0.00010 0.00000 0.00051 0.00051 2.30634 R24 2.81945 -0.00101 0.00000 -0.01440 -0.01432 2.80513 R25 2.06605 0.00056 0.00000 -0.00005 -0.00005 2.06600 R26 2.63524 0.01413 0.00000 0.07131 0.06980 2.70504 R27 2.06817 -0.00020 0.00000 -0.00369 -0.00369 2.06448 A1 1.98928 -0.00064 0.00000 -0.01347 -0.01485 1.97444 A2 1.91923 -0.00006 0.00000 0.01700 0.01757 1.93679 A3 1.86670 0.00053 0.00000 -0.00825 -0.00803 1.85867 A4 1.92074 0.00079 0.00000 0.00701 0.00713 1.92788 A5 1.89968 -0.00029 0.00000 -0.00022 0.00034 1.90002 A6 1.86314 -0.00033 0.00000 -0.00213 -0.00229 1.86085 A7 2.02430 0.00111 0.00000 0.01224 0.01274 2.03704 A8 2.08021 -0.00035 0.00000 0.00620 0.00541 2.08562 A9 1.67177 0.00001 0.00000 0.03458 0.03441 1.70617 A10 2.11358 -0.00094 0.00000 -0.01878 -0.01846 2.09511 A11 1.66214 0.00141 0.00000 0.00917 0.00817 1.67031 A12 2.01011 0.00206 0.00000 0.02867 0.02925 2.03936 A13 2.08828 -0.00035 0.00000 0.01914 0.01945 2.10773 A14 1.66086 -0.00107 0.00000 -0.06926 -0.07091 1.58995 A15 2.11237 -0.00190 0.00000 -0.04036 -0.04101 2.07136 A16 1.69045 0.00169 0.00000 0.04601 0.04656 1.73701 A17 1.98005 0.00082 0.00000 0.00006 -0.00174 1.97831 A18 1.91550 0.00066 0.00000 0.00310 0.00296 1.91847 A19 1.90882 -0.00090 0.00000 -0.00199 -0.00093 1.90789 A20 1.92965 -0.00093 0.00000 -0.01960 -0.01909 1.91056 A21 1.87547 -0.00010 0.00000 0.01350 0.01411 1.88958 A22 1.84924 0.00040 0.00000 0.00569 0.00550 1.85474 A23 2.07306 0.00273 0.00000 0.06406 0.06433 2.13739 A24 2.06761 0.00036 0.00000 -0.00407 -0.00496 2.06265 A25 2.13205 -0.00308 0.00000 -0.06248 -0.06206 2.06999 A26 2.06467 0.00010 0.00000 -0.00907 -0.00916 2.05551 A27 2.07466 0.00314 0.00000 0.05954 0.05960 2.13427 A28 2.13445 -0.00326 0.00000 -0.05108 -0.05109 2.08336 A29 1.88235 0.00265 0.00000 0.00740 0.00737 1.88972 A30 2.03278 -0.00071 0.00000 -0.00841 -0.00803 2.02474 A31 1.90052 0.00004 0.00000 0.00484 0.00391 1.90443 A32 2.34983 0.00068 0.00000 0.00377 0.00416 2.35398 A33 2.03484 -0.00092 0.00000 -0.01624 -0.01612 2.01873 A34 1.89878 0.00039 0.00000 0.00876 0.00853 1.90732 A35 2.34942 0.00054 0.00000 0.00746 0.00757 2.35700 A36 1.73999 0.00181 0.00000 0.05335 0.05368 1.79367 A37 1.50885 0.00085 0.00000 -0.01629 -0.01609 1.49276 A38 1.90691 -0.00209 0.00000 -0.02672 -0.02865 1.87826 A39 1.57287 0.00118 0.00000 0.06542 0.06651 1.63938 A40 1.24128 0.00087 0.00000 -0.03249 -0.03274 1.20854 A41 2.34655 -0.00138 0.00000 -0.01609 -0.01914 2.32741 A42 2.09681 0.00059 0.00000 0.02333 0.02325 2.12006 A43 1.86987 -0.00129 0.00000 -0.00791 -0.00719 1.86268 A44 2.21352 0.00054 0.00000 -0.01598 -0.01659 2.19693 A45 1.75071 0.00109 0.00000 -0.00694 -0.00648 1.74423 A46 1.85995 -0.00008 0.00000 0.00069 -0.00044 1.85950 A47 1.57516 -0.00051 0.00000 0.01498 0.01509 1.59025 A48 1.57288 0.00081 0.00000 -0.04328 -0.04189 1.53100 A49 2.30115 0.00015 0.00000 -0.00358 -0.00840 2.29275 A50 1.31320 -0.00016 0.00000 0.05729 0.05853 1.37173 A51 1.87318 -0.00179 0.00000 -0.01359 -0.01398 1.85920 A52 2.09059 0.00102 0.00000 0.01582 0.01578 2.10636 A53 2.19907 0.00066 0.00000 -0.00668 -0.00603 2.19304 D1 -2.92466 -0.00086 0.00000 0.06939 0.06977 -2.85489 D2 0.59219 -0.00015 0.00000 0.07445 0.07470 0.66688 D3 -1.14093 -0.00173 0.00000 0.04244 0.04356 -1.09737 D4 -0.75854 -0.00034 0.00000 0.08200 0.08185 -0.67669 D5 2.75831 0.00037 0.00000 0.08705 0.08677 2.84508 D6 1.02519 -0.00121 0.00000 0.05505 0.05563 1.08082 D7 1.25819 -0.00047 0.00000 0.08365 0.08365 1.34184 D8 -1.50816 0.00024 0.00000 0.08871 0.08858 -1.41958 D9 3.04191 -0.00134 0.00000 0.05670 0.05744 3.09935 D10 -0.03851 -0.00015 0.00000 -0.09707 -0.09677 -0.13528 D11 2.12966 -0.00027 0.00000 -0.12034 -0.12070 2.00896 D12 -2.13184 0.00007 0.00000 -0.11288 -0.11293 -2.24477 D13 -2.20382 -0.00021 0.00000 -0.11504 -0.11448 -2.31830 D14 -0.03564 -0.00033 0.00000 -0.13832 -0.13842 -0.17406 D15 1.98604 0.00001 0.00000 -0.13085 -0.13065 1.85539 D16 2.04323 -0.00009 0.00000 -0.11631 -0.11597 1.92726 D17 -2.07178 -0.00021 0.00000 -0.13958 -0.13990 -2.21168 D18 -0.05009 0.00013 0.00000 -0.13212 -0.13213 -0.18223 D19 -0.58526 -0.00039 0.00000 -0.01599 -0.01642 -0.60168 D20 2.69983 0.00000 0.00000 -0.00705 -0.00694 2.69290 D21 2.95128 -0.00009 0.00000 -0.01784 -0.01842 2.93286 D22 -0.04681 0.00030 0.00000 -0.00890 -0.00893 -0.05575 D23 1.15343 0.00038 0.00000 0.03065 0.02963 1.18306 D24 -1.84466 0.00077 0.00000 0.03960 0.03911 -1.80555 D25 3.03001 -0.00041 0.00000 -0.06542 -0.06626 2.96375 D26 -1.15907 0.00037 0.00000 -0.04294 -0.04364 -1.20271 D27 1.07342 0.00089 0.00000 -0.07175 -0.07193 1.00150 D28 0.93389 -0.00030 0.00000 -0.07899 -0.07961 0.85428 D29 3.02800 0.00049 0.00000 -0.05651 -0.05699 2.97101 D30 -1.02270 0.00101 0.00000 -0.08532 -0.08528 -1.10797 D31 2.99697 0.00086 0.00000 0.06320 0.06154 3.05851 D32 0.83649 0.00011 0.00000 0.07421 0.07342 0.90991 D33 -1.17403 0.00018 0.00000 0.07012 0.06914 -1.10488 D34 -0.53990 -0.00003 0.00000 0.07314 0.07313 -0.46677 D35 -2.70038 -0.00079 0.00000 0.08416 0.08501 -2.61538 D36 1.57229 -0.00072 0.00000 0.08006 0.08073 1.65302 D37 1.22136 0.00124 0.00000 0.08939 0.08809 1.30944 D38 -0.93912 0.00048 0.00000 0.10040 0.09996 -0.83916 D39 -2.94964 0.00055 0.00000 0.09631 0.09569 -2.85395 D40 -2.69447 -0.00054 0.00000 -0.03998 -0.04098 -2.73545 D41 0.59866 -0.00036 0.00000 -0.01637 -0.01639 0.58227 D42 0.02828 -0.00056 0.00000 -0.01256 -0.01269 0.01559 D43 -2.96177 -0.00038 0.00000 0.01104 0.01189 -2.94988 D44 1.84437 -0.00022 0.00000 0.00939 0.00980 1.85417 D45 -1.14568 -0.00004 0.00000 0.03299 0.03438 -1.11130 D46 -3.07051 0.00160 0.00000 -0.08338 -0.08233 3.13034 D47 -1.12081 0.00005 0.00000 -0.10069 -0.10019 -1.22100 D48 1.11175 0.00055 0.00000 -0.10197 -0.10093 1.01081 D49 -0.96320 0.00134 0.00000 -0.06909 -0.06970 -1.03290 D50 0.98650 -0.00021 0.00000 -0.08640 -0.08756 0.89894 D51 -3.06412 0.00028 0.00000 -0.08768 -0.08830 3.13076 D52 -0.01989 0.00014 0.00000 -0.01614 -0.01598 -0.03587 D53 2.97301 0.00030 0.00000 -0.01565 -0.01565 2.95736 D54 -3.00454 -0.00022 0.00000 -0.00346 -0.00373 -3.00827 D55 -0.01165 -0.00006 0.00000 -0.00298 -0.00340 -0.01505 D56 3.13626 0.00057 0.00000 0.03889 0.03985 -3.10707 D57 0.00488 0.00019 0.00000 0.02223 0.02316 0.02804 D58 -3.12409 -0.00023 0.00000 0.00168 0.00100 -3.12309 D59 0.00216 -0.00007 0.00000 0.00102 0.00064 0.00280 D60 -1.99584 0.00177 0.00000 -0.02820 -0.02667 -2.02252 D61 -2.40460 0.00122 0.00000 -0.04751 -0.04673 -2.45133 D62 2.68999 -0.00040 0.00000 -0.04469 -0.04514 2.64485 D63 -0.01046 -0.00019 0.00000 -0.03803 -0.03832 -0.04879 D64 1.15860 0.00130 0.00000 -0.04906 -0.04774 1.11086 D65 0.74984 0.00076 0.00000 -0.06837 -0.06779 0.68205 D66 -0.43875 -0.00087 0.00000 -0.06555 -0.06620 -0.50496 D67 -3.13921 -0.00066 0.00000 -0.05889 -0.05938 3.08459 D68 1.93061 -0.00024 0.00000 -0.03133 -0.03183 1.89878 D69 2.33668 -0.00007 0.00000 -0.05207 -0.05407 2.28261 D70 -0.00880 -0.00004 0.00000 -0.02499 -0.02449 -0.03330 D71 -2.67237 0.00005 0.00000 -0.01393 -0.01398 -2.68634 D72 -1.23025 -0.00006 0.00000 -0.03246 -0.03258 -1.26284 D73 -0.82418 0.00011 0.00000 -0.05320 -0.05482 -0.87901 D74 3.11352 0.00014 0.00000 -0.02612 -0.02525 3.08827 D75 0.44996 0.00023 0.00000 -0.01506 -0.01473 0.43523 D76 0.01767 0.00025 0.00000 0.09613 0.09568 0.11335 D77 0.02399 0.00128 0.00000 0.16261 0.16145 0.18544 D78 1.88099 0.00072 0.00000 0.08313 0.08267 1.96365 D79 -1.77673 0.00068 0.00000 0.07890 0.07897 -1.69776 D80 0.02930 -0.00085 0.00000 0.13178 0.13175 0.16105 D81 0.03563 0.00018 0.00000 0.19826 0.19751 0.23314 D82 1.89262 -0.00038 0.00000 0.11877 0.11873 2.01135 D83 -1.76510 -0.00042 0.00000 0.11455 0.11503 -1.65007 D84 -1.85192 -0.00033 0.00000 0.05028 0.05016 -1.80177 D85 -1.84560 0.00071 0.00000 0.11676 0.11592 -1.72968 D86 0.01140 0.00014 0.00000 0.03727 0.03714 0.04854 D87 2.63687 0.00010 0.00000 0.03305 0.03344 2.67030 D88 1.76912 -0.00007 0.00000 0.04435 0.04409 1.81321 D89 1.77544 0.00097 0.00000 0.11083 0.10985 1.88530 D90 -2.65075 0.00041 0.00000 0.03134 0.03107 -2.61968 D91 -0.02528 0.00037 0.00000 0.02712 0.02737 0.00209 Item Value Threshold Converged? Maximum Force 0.014134 0.000450 NO RMS Force 0.001606 0.000300 NO Maximum Displacement 0.255528 0.001800 NO RMS Displacement 0.063169 0.001200 NO Predicted change in Energy=-3.419246D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.366052 -0.757456 0.126943 2 6 0 0.054214 -0.895424 0.552565 3 6 0 -0.854572 1.656405 0.669586 4 6 0 -1.844359 0.692362 0.094658 5 1 0 -1.536790 -1.248653 -0.866297 6 1 0 -1.982612 -1.328130 0.879215 7 1 0 -2.088822 0.991282 -0.960063 8 1 0 -2.802897 0.781184 0.677758 9 1 0 -1.105882 2.727482 0.601966 10 1 0 0.547580 -1.862350 0.334238 11 6 0 0.059503 1.247116 1.626701 12 1 0 0.531534 1.947770 2.329077 13 6 0 0.551459 -0.071068 1.556126 14 1 0 1.399994 -0.364353 2.190068 15 8 0 2.648266 1.707733 -0.458064 16 6 0 2.366683 0.341752 -0.638303 17 8 0 3.283248 -0.429631 -0.401956 18 6 0 1.474255 2.440832 -0.729358 19 8 0 1.573928 3.653339 -0.632280 20 6 0 0.955252 0.189825 -1.082652 21 1 0 0.639868 -0.653123 -1.703321 22 6 0 0.384663 1.502542 -1.097967 23 1 0 -0.442310 1.830042 -1.732284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489075 0.000000 3 C 2.526420 2.711350 0.000000 4 C 1.527020 2.517007 1.496529 0.000000 5 H 1.121138 2.160840 3.356146 2.187595 0.000000 6 H 1.127709 2.107746 3.197478 2.171873 1.803298 7 H 2.182215 3.231146 2.149771 1.123188 2.308861 8 H 2.176082 3.315082 2.135895 1.125473 2.847344 9 H 3.526773 3.804434 1.102241 2.223606 4.260414 10 H 2.219403 1.107259 3.802647 3.507894 2.482439 11 C 2.880935 2.396722 1.385323 2.505913 3.871957 12 H 3.970954 3.386382 2.181764 3.494788 4.970462 13 C 2.488079 1.390665 2.397298 2.908377 3.408169 14 H 3.473043 2.185081 3.387979 4.004150 4.329902 15 O 4.747014 3.811418 3.680232 4.638983 5.140191 16 C 3.965750 2.880328 3.716904 4.288710 4.221193 17 O 4.690756 3.399226 4.756186 5.272367 4.911128 18 C 4.362297 3.845835 2.827686 3.840488 4.764183 19 O 5.354905 4.940105 3.402971 4.580448 5.810409 20 C 2.783688 2.159531 2.914903 3.078381 2.885533 21 H 2.717438 2.343229 3.632900 3.348797 2.406887 22 C 3.110145 2.929795 2.164168 2.654673 3.363737 23 H 3.317405 3.590995 2.443172 2.568614 3.380264 6 7 8 9 10 6 H 0.000000 7 H 2.962076 0.000000 8 H 2.272148 1.799028 0.000000 9 H 4.158547 2.533870 2.583347 0.000000 10 H 2.642775 4.095002 4.281585 4.885916 0.000000 11 C 3.370587 3.372254 3.051380 2.144689 3.402566 12 H 4.376591 4.312722 3.899513 2.504394 4.300774 13 C 2.908595 3.798799 3.570653 3.389555 2.168344 14 H 3.753562 4.892127 4.611250 4.284965 2.532728 15 O 5.696474 4.817189 5.644800 4.032020 4.217359 16 C 4.899769 4.514082 5.352539 4.391889 3.018781 17 O 5.493449 5.584766 6.298652 5.499062 3.174673 18 C 5.361204 3.853561 4.798795 2.917482 4.528502 19 O 6.304651 4.539793 5.396486 3.092241 5.693011 20 C 3.845018 3.150198 4.191949 3.677760 2.526895 21 H 3.741995 3.271429 4.424862 4.448650 2.371159 22 C 4.186400 2.529532 3.719421 2.571376 3.660635 23 H 4.377957 2.002710 3.532815 2.587364 4.345591 11 12 13 14 15 11 C 0.000000 12 H 1.098664 0.000000 13 C 1.408762 2.161842 0.000000 14 H 2.170514 2.473755 1.099050 0.000000 15 O 3.355608 3.508038 3.408474 3.586688 0.000000 16 C 3.357530 3.840887 2.877669 3.071280 1.406300 17 O 4.161666 4.547803 3.380137 3.204606 2.230398 18 C 2.996247 3.238187 3.519180 4.049398 1.410438 19 O 3.631307 3.572840 4.439118 4.913019 2.229335 20 C 3.043160 3.861322 2.682213 3.348972 2.358061 21 H 3.877728 4.799648 3.312189 3.977394 3.340355 22 C 2.755864 3.458963 3.090029 3.915019 2.361245 23 H 3.445926 4.178144 3.926250 4.857397 3.345184 16 17 18 19 20 16 C 0.000000 17 O 1.221058 0.000000 18 C 2.282729 3.408695 0.000000 19 O 3.405158 4.432321 1.220464 0.000000 20 C 1.487503 2.503325 2.336923 3.547044 0.000000 21 H 2.259630 2.954819 3.349233 4.534888 1.093279 22 C 2.342462 3.552396 1.484409 2.501427 1.431444 23 H 3.361881 4.555840 2.247698 2.932513 2.250670 21 22 23 21 H 0.000000 22 C 2.253547 0.000000 23 H 2.708885 1.092474 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 2.479172 0.577639 -0.576393 2 6 0 1.416450 1.333658 0.142218 3 6 0 1.211835 -1.352513 0.448872 4 6 0 2.302166 -0.936510 -0.487994 5 1 0 2.548182 0.902266 -1.647283 6 1 0 3.456946 0.859417 -0.090300 7 1 0 2.099561 -1.358368 -1.509041 8 1 0 3.264598 -1.404051 -0.138967 9 1 0 0.979915 -2.429044 0.496088 10 1 0 1.315481 2.408011 -0.105958 11 6 0 0.848238 -0.546684 1.515435 12 1 0 0.350884 -0.943039 2.411316 13 6 0 0.931491 0.850155 1.352585 14 1 0 0.487810 1.508766 2.112382 15 8 0 -2.176206 0.062085 0.195493 16 6 0 -1.430398 1.163388 -0.261214 17 8 0 -1.851757 2.264403 0.056916 18 6 0 -1.524879 -1.117057 -0.222520 19 8 0 -2.073563 -2.162260 0.087366 20 6 0 -0.263698 0.671557 -1.041969 21 1 0 0.177419 1.267349 -1.845527 22 6 0 -0.300262 -0.758111 -0.980769 23 1 0 0.110729 -1.438267 -1.730418 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2561332 0.8487776 0.6460994 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.8331800117 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.487351804767E-01 A.U. after 15 cycles Convg = 0.3609D-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 -0.000831438 0.003550192 0.001652120 2 6 0.005415133 -0.004074570 -0.001821669 3 6 -0.006386349 0.001131238 -0.005628641 4 6 0.001182828 -0.000280783 0.001842129 5 1 0.000990704 0.001170601 -0.000277601 6 1 -0.000493436 0.000022649 -0.001008201 7 1 -0.002375460 -0.001050878 0.000702958 8 1 0.000962094 -0.000352917 0.000551124 9 1 -0.001678521 0.000011140 -0.002057903 10 1 -0.002394641 0.001742824 0.002046551 11 6 0.009090647 -0.015371372 0.002972657 12 1 -0.000959752 0.002709009 -0.000405835 13 6 -0.005265501 0.012308208 0.002196047 14 1 0.000803531 -0.001657240 -0.001050613 15 8 -0.000036795 0.000731493 0.000982774 16 6 -0.000924560 -0.000339381 0.000037291 17 8 -0.000129000 -0.000412118 -0.001194183 18 6 0.001603639 -0.000183856 0.000251377 19 8 -0.000896991 0.000856142 0.000383512 20 6 -0.013014051 0.017559928 0.000172349 21 1 0.000960265 0.001551734 -0.001220069 22 6 0.013404210 -0.020138027 0.000566616 23 1 0.000973442 0.000515985 0.000307209 ------------------------------------------------------------------- Cartesian Forces: Max 0.020138027 RMS 0.005077297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018095539 RMS 0.002034977 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05206 0.00069 0.00137 0.00566 0.00734 Eigenvalues --- 0.00955 0.01134 0.01480 0.01597 0.01755 Eigenvalues --- 0.01975 0.02048 0.02534 0.02648 0.02722 Eigenvalues --- 0.02946 0.03000 0.03174 0.03585 0.03712 Eigenvalues --- 0.03776 0.03833 0.04164 0.04964 0.05796 Eigenvalues --- 0.06332 0.06859 0.07015 0.07182 0.07260 Eigenvalues --- 0.08390 0.09346 0.10040 0.10316 0.10817 Eigenvalues --- 0.11245 0.11944 0.15123 0.16142 0.20983 Eigenvalues --- 0.25691 0.25936 0.26308 0.28586 0.29535 Eigenvalues --- 0.30605 0.31484 0.31864 0.32074 0.32250 Eigenvalues --- 0.32330 0.32867 0.34199 0.36980 0.38269 Eigenvalues --- 0.40291 0.40457 0.40928 0.45323 0.47743 Eigenvalues --- 0.54954 1.10525 1.11346 Eigenvectors required to have negative eigenvalues: R11 R7 R14 R15 D40 1 -0.54746 -0.42614 -0.30816 -0.22055 0.17022 D20 D24 R17 D32 D33 1 -0.15793 -0.12637 -0.12375 0.11963 0.11702 RFO step: Lambda0=2.183590399D-06 Lambda=-3.91678152D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04072394 RMS(Int)= 0.00084930 Iteration 2 RMS(Cart)= 0.00105943 RMS(Int)= 0.00031558 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00031558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81394 -0.00028 0.00000 0.00313 0.00345 2.81740 R2 2.88565 -0.00505 0.00000 -0.00902 -0.00858 2.87707 R3 2.11864 -0.00042 0.00000 0.00087 0.00087 2.11951 R4 2.13106 -0.00041 0.00000 -0.00173 -0.00173 2.12934 R5 2.09242 -0.00347 0.00000 -0.00899 -0.00870 2.08371 R6 2.62798 0.00066 0.00000 0.00574 0.00581 2.63379 R7 4.08092 0.00029 0.00000 -0.00575 -0.00589 4.07504 R8 2.82803 -0.00295 0.00000 -0.01072 -0.01068 2.81735 R9 2.08293 -0.00028 0.00000 0.00012 0.00048 2.08341 R10 2.61788 0.00596 0.00000 0.01769 0.01755 2.63544 R11 4.08968 0.00058 0.00000 -0.00697 -0.00779 4.08190 R12 2.12252 -0.00042 0.00000 -0.00083 -0.00083 2.12169 R13 2.12684 -0.00056 0.00000 0.00033 0.00033 2.12717 R14 4.85920 0.00083 0.00000 -0.01274 -0.01241 4.84678 R15 4.77514 0.00088 0.00000 0.03406 0.03407 4.80921 R16 2.07617 0.00106 0.00000 0.00308 0.00308 2.07925 R17 2.66217 -0.01044 0.00000 -0.02084 -0.02091 2.64126 R18 2.07690 0.00046 0.00000 0.00179 0.00179 2.07870 R19 2.65752 -0.00065 0.00000 0.00417 0.00428 2.66180 R20 2.66534 -0.00175 0.00000 -0.00211 -0.00190 2.66344 R21 2.30747 -0.00007 0.00000 -0.00070 -0.00070 2.30677 R22 2.81097 -0.00031 0.00000 0.00463 0.00450 2.81547 R23 2.30634 0.00081 0.00000 0.00028 0.00028 2.30663 R24 2.80513 0.00145 0.00000 0.00794 0.00795 2.81308 R25 2.06600 -0.00078 0.00000 0.00067 0.00067 2.06667 R26 2.70504 -0.01810 0.00000 -0.03891 -0.03949 2.66555 R27 2.06448 -0.00076 0.00000 0.00061 0.00061 2.06508 A1 1.97444 0.00079 0.00000 0.00986 0.00929 1.98372 A2 1.93679 0.00010 0.00000 -0.00989 -0.00965 1.92714 A3 1.85867 -0.00027 0.00000 0.00606 0.00615 1.86482 A4 1.92788 -0.00132 0.00000 -0.00636 -0.00624 1.92164 A5 1.90002 0.00046 0.00000 -0.00019 -0.00006 1.89997 A6 1.86085 0.00028 0.00000 0.00071 0.00064 1.86150 A7 2.03704 -0.00144 0.00000 -0.00908 -0.00879 2.02825 A8 2.08562 0.00012 0.00000 -0.00094 -0.00113 2.08449 A9 1.70617 0.00103 0.00000 -0.01268 -0.01287 1.69330 A10 2.09511 0.00110 0.00000 0.00637 0.00626 2.10138 A11 1.67031 -0.00175 0.00000 -0.00230 -0.00249 1.66782 A12 2.03936 -0.00161 0.00000 -0.01058 -0.01017 2.02919 A13 2.10773 0.00025 0.00000 -0.00836 -0.00816 2.09957 A14 1.58995 0.00314 0.00000 0.04587 0.04515 1.63510 A15 2.07136 0.00135 0.00000 0.01659 0.01610 2.08746 A16 1.73701 -0.00336 0.00000 -0.03601 -0.03572 1.70129 A17 1.97831 -0.00144 0.00000 -0.00005 -0.00088 1.97743 A18 1.91847 -0.00080 0.00000 -0.00219 -0.00206 1.91641 A19 1.90789 0.00098 0.00000 -0.00129 -0.00097 1.90692 A20 1.91056 0.00139 0.00000 0.01104 0.01127 1.92183 A21 1.88958 0.00050 0.00000 -0.00590 -0.00562 1.88396 A22 1.85474 -0.00056 0.00000 -0.00183 -0.00194 1.85280 A23 2.13739 -0.00278 0.00000 -0.03275 -0.03262 2.10477 A24 2.06265 0.00008 0.00000 0.00288 0.00262 2.06527 A25 2.06999 0.00265 0.00000 0.03031 0.03041 2.10041 A26 2.05551 -0.00041 0.00000 0.00277 0.00271 2.05822 A27 2.13427 -0.00192 0.00000 -0.02487 -0.02485 2.10942 A28 2.08336 0.00224 0.00000 0.02061 0.02055 2.10391 A29 1.88972 -0.00385 0.00000 -0.00500 -0.00506 1.88466 A30 2.02474 0.00057 0.00000 0.00375 0.00392 2.02866 A31 1.90443 0.00041 0.00000 -0.00084 -0.00122 1.90322 A32 2.35398 -0.00098 0.00000 -0.00284 -0.00268 2.35131 A33 2.01873 0.00105 0.00000 0.00940 0.00946 2.02819 A34 1.90732 -0.00018 0.00000 -0.00416 -0.00431 1.90301 A35 2.35700 -0.00087 0.00000 -0.00514 -0.00508 2.35192 A36 1.79367 -0.00231 0.00000 -0.03010 -0.02993 1.76374 A37 1.49276 0.00084 0.00000 0.03723 0.03749 1.53025 A38 1.87826 0.00176 0.00000 0.00577 0.00503 1.88329 A39 1.63938 -0.00164 0.00000 -0.03623 -0.03592 1.60346 A40 1.20854 0.00098 0.00000 0.04565 0.04574 1.25427 A41 2.32741 0.00071 0.00000 0.00062 -0.00053 2.32688 A42 2.12006 -0.00083 0.00000 -0.01493 -0.01473 2.10534 A43 1.86268 0.00178 0.00000 0.00332 0.00346 1.86614 A44 2.19693 -0.00130 0.00000 0.00244 0.00192 2.19885 A45 1.74423 -0.00128 0.00000 -0.00516 -0.00516 1.73906 A46 1.85950 0.00083 0.00000 0.01070 0.01031 1.86981 A47 1.59025 -0.00016 0.00000 -0.02133 -0.02117 1.56907 A48 1.53100 -0.00119 0.00000 0.01301 0.01333 1.54433 A49 2.29275 0.00078 0.00000 0.01635 0.01502 2.30777 A50 1.37173 -0.00045 0.00000 -0.04351 -0.04310 1.32863 A51 1.85920 0.00189 0.00000 0.00826 0.00821 1.86741 A52 2.10636 -0.00100 0.00000 -0.00601 -0.00618 2.10018 A53 2.19304 -0.00068 0.00000 0.00641 0.00652 2.19956 D1 -2.85489 0.00036 0.00000 -0.05263 -0.05257 -2.90745 D2 0.66688 0.00073 0.00000 -0.04389 -0.04392 0.62296 D3 -1.09737 0.00215 0.00000 -0.03330 -0.03301 -1.13038 D4 -0.67669 -0.00072 0.00000 -0.06134 -0.06139 -0.73808 D5 2.84508 -0.00034 0.00000 -0.05260 -0.05275 2.79233 D6 1.08082 0.00107 0.00000 -0.04201 -0.04183 1.03899 D7 1.34184 -0.00049 0.00000 -0.06213 -0.06212 1.27971 D8 -1.41958 -0.00011 0.00000 -0.05338 -0.05348 -1.47306 D9 3.09935 0.00130 0.00000 -0.04280 -0.04256 3.05679 D10 -0.13528 0.00058 0.00000 0.05962 0.05973 -0.07555 D11 2.00896 0.00077 0.00000 0.07230 0.07223 2.08119 D12 -2.24477 0.00020 0.00000 0.06810 0.06816 -2.17660 D13 -2.31830 0.00089 0.00000 0.07026 0.07041 -2.24789 D14 -0.17406 0.00108 0.00000 0.08294 0.08291 -0.09115 D15 1.85539 0.00051 0.00000 0.07874 0.07885 1.93424 D16 1.92726 0.00104 0.00000 0.07314 0.07321 2.00047 D17 -2.21168 0.00122 0.00000 0.08583 0.08571 -2.12597 D18 -0.18223 0.00066 0.00000 0.08163 0.08164 -0.10058 D19 -0.60168 -0.00045 0.00000 0.00626 0.00614 -0.59553 D20 2.69290 -0.00005 0.00000 0.01565 0.01566 2.70855 D21 2.93286 0.00051 0.00000 0.01876 0.01854 2.95140 D22 -0.05575 0.00091 0.00000 0.02815 0.02805 -0.02770 D23 1.18306 -0.00027 0.00000 -0.01017 -0.01064 1.17242 D24 -1.80555 0.00013 0.00000 -0.00078 -0.00113 -1.80668 D25 2.96375 0.00072 0.00000 0.03453 0.03421 2.99796 D26 -1.20271 -0.00006 0.00000 0.02592 0.02530 -1.17741 D27 1.00150 -0.00091 0.00000 0.04182 0.04151 1.04300 D28 0.85428 0.00078 0.00000 0.03850 0.03836 0.89265 D29 2.97101 0.00000 0.00000 0.02989 0.02946 3.00046 D30 -1.10797 -0.00086 0.00000 0.04579 0.04566 -1.06231 D31 3.05851 -0.00092 0.00000 -0.04191 -0.04224 3.01628 D32 0.90991 0.00010 0.00000 -0.04727 -0.04740 0.86251 D33 -1.10488 -0.00026 0.00000 -0.04776 -0.04799 -1.15287 D34 -0.46677 -0.00068 0.00000 -0.04491 -0.04487 -0.51165 D35 -2.61538 0.00034 0.00000 -0.05028 -0.05004 -2.66541 D36 1.65302 -0.00002 0.00000 -0.05076 -0.05062 1.60240 D37 1.30944 -0.00267 0.00000 -0.06027 -0.06051 1.24893 D38 -0.83916 -0.00165 0.00000 -0.06563 -0.06568 -0.90484 D39 -2.85395 -0.00201 0.00000 -0.06611 -0.06627 -2.92022 D40 -2.73545 0.00095 0.00000 0.01366 0.01335 -2.72210 D41 0.58227 0.00097 0.00000 0.00751 0.00747 0.58974 D42 0.01559 0.00056 0.00000 0.00465 0.00478 0.02036 D43 -2.94988 0.00057 0.00000 -0.00150 -0.00110 -2.95098 D44 1.85417 -0.00075 0.00000 -0.01650 -0.01621 1.83796 D45 -1.11130 -0.00074 0.00000 -0.02265 -0.02208 -1.13338 D46 3.13034 -0.00126 0.00000 0.04742 0.04812 -3.10472 D47 -1.22100 0.00055 0.00000 0.05761 0.05813 -1.16287 D48 1.01081 -0.00003 0.00000 0.05888 0.05940 1.07022 D49 -1.03290 -0.00076 0.00000 0.04394 0.04384 -0.98906 D50 0.89894 0.00104 0.00000 0.05412 0.05385 0.95279 D51 3.13076 0.00046 0.00000 0.05539 0.05512 -3.09730 D52 -0.03587 0.00037 0.00000 0.01480 0.01491 -0.02096 D53 2.95736 -0.00038 0.00000 0.00161 0.00132 2.95867 D54 -3.00827 0.00094 0.00000 0.01527 0.01553 -2.99274 D55 -0.01505 0.00018 0.00000 0.00209 0.00194 -0.01311 D56 -3.10707 -0.00116 0.00000 -0.03380 -0.03343 -3.14050 D57 0.02804 -0.00096 0.00000 -0.02481 -0.02447 0.00358 D58 -3.12309 0.00051 0.00000 0.00416 0.00383 -3.11926 D59 0.00280 0.00049 0.00000 0.00915 0.00899 0.01179 D60 -2.02252 -0.00085 0.00000 0.03576 0.03627 -1.98625 D61 -2.45133 0.00006 0.00000 0.04742 0.04770 -2.40363 D62 2.64485 -0.00021 0.00000 0.01364 0.01356 2.65841 D63 -0.04879 0.00078 0.00000 0.03066 0.03056 -0.01823 D64 1.11086 -0.00059 0.00000 0.04719 0.04762 1.15848 D65 0.68205 0.00033 0.00000 0.05886 0.05906 0.74111 D66 -0.50496 0.00006 0.00000 0.02508 0.02492 -0.48004 D67 3.08459 0.00105 0.00000 0.04209 0.04192 3.12651 D68 1.89878 0.00093 0.00000 0.02197 0.02167 1.92045 D69 2.28261 0.00076 0.00000 0.03387 0.03316 2.31577 D70 -0.03330 -0.00005 0.00000 0.00986 0.01001 -0.02329 D71 -2.68634 -0.00032 0.00000 -0.00814 -0.00808 -2.69442 D72 -1.26284 0.00093 0.00000 0.02853 0.02837 -1.23447 D73 -0.87901 0.00076 0.00000 0.04044 0.03986 -0.83914 D74 3.08827 -0.00005 0.00000 0.01642 0.01671 3.10498 D75 0.43523 -0.00032 0.00000 -0.00157 -0.00137 0.43385 D76 0.11335 -0.00120 0.00000 -0.05587 -0.05590 0.05745 D77 0.18544 -0.00207 0.00000 -0.08856 -0.08921 0.09624 D78 1.96365 -0.00156 0.00000 -0.05416 -0.05425 1.90940 D79 -1.69776 -0.00133 0.00000 -0.03946 -0.03939 -1.73715 D80 0.16105 -0.00012 0.00000 -0.07761 -0.07729 0.08376 D81 0.23314 -0.00099 0.00000 -0.11029 -0.11059 0.12254 D82 2.01135 -0.00048 0.00000 -0.07589 -0.07564 1.93571 D83 -1.65007 -0.00025 0.00000 -0.06119 -0.06077 -1.71084 D84 -1.80177 -0.00013 0.00000 -0.02568 -0.02564 -1.82740 D85 -1.72968 -0.00100 0.00000 -0.05837 -0.05894 -1.78862 D86 0.04854 -0.00049 0.00000 -0.02396 -0.02399 0.02455 D87 2.67030 -0.00026 0.00000 -0.00926 -0.00912 2.66118 D88 1.81321 0.00071 0.00000 -0.00196 -0.00198 1.81123 D89 1.88530 -0.00017 0.00000 -0.03465 -0.03528 1.85001 D90 -2.61968 0.00035 0.00000 -0.00024 -0.00033 -2.62001 D91 0.00209 0.00058 0.00000 0.01446 0.01454 0.01663 Item Value Threshold Converged? Maximum Force 0.018096 0.000450 NO RMS Force 0.002035 0.000300 NO Maximum Displacement 0.173634 0.001800 NO RMS Displacement 0.040709 0.001200 NO Predicted change in Energy=-2.380893D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.352683 -0.757129 0.124661 2 6 0 0.068392 -0.880122 0.558494 3 6 0 -0.877037 1.660969 0.637269 4 6 0 -1.866318 0.676053 0.113839 5 1 0 -1.495674 -1.225496 -0.884381 6 1 0 -1.969023 -1.359479 0.850588 7 1 0 -2.180326 0.959721 -0.926112 8 1 0 -2.792506 0.743324 0.750030 9 1 0 -1.148824 2.724872 0.538627 10 1 0 0.553663 -1.851584 0.367134 11 6 0 0.060334 1.275342 1.595169 12 1 0 0.515701 2.020277 2.264764 13 6 0 0.558423 -0.029742 1.548059 14 1 0 1.417376 -0.323057 2.169477 15 8 0 2.658914 1.663566 -0.405527 16 6 0 2.358333 0.308260 -0.643965 17 8 0 3.264312 -0.487131 -0.452552 18 6 0 1.501167 2.420276 -0.676655 19 8 0 1.603050 3.628974 -0.540397 20 6 0 0.942249 0.196065 -1.093270 21 1 0 0.626334 -0.627845 -1.739340 22 6 0 0.406676 1.500983 -1.092554 23 1 0 -0.406383 1.862383 -1.727004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490903 0.000000 3 C 2.517181 2.712413 0.000000 4 C 1.522480 2.522400 1.490878 0.000000 5 H 1.121597 2.155800 3.321116 2.179382 0.000000 6 H 1.126796 2.113329 3.218857 2.167195 1.803365 7 H 2.176394 3.262792 2.152782 1.122749 2.290341 8 H 2.171528 3.294997 2.126925 1.125650 2.868680 9 H 3.512443 3.804996 1.102492 2.211991 4.213154 10 H 2.211511 1.102654 3.802355 3.508478 2.481543 11 C 2.879227 2.391816 1.394612 2.503093 3.850132 12 H 3.973019 3.394666 2.171994 3.479574 4.949523 13 C 2.491481 1.393741 2.397620 2.904221 3.400868 14 H 3.470290 2.173786 3.398286 4.000815 4.315820 15 O 4.715269 3.756393 3.686512 4.660756 5.082969 16 C 3.936683 2.846399 3.733496 4.307808 4.154945 17 O 4.660763 3.374991 4.790909 5.291234 4.836230 18 C 4.345395 3.804085 2.821134 3.873906 4.723966 19 O 5.330718 4.888219 3.377983 4.602639 5.769427 20 C 2.767426 2.156416 2.906976 3.094439 2.829830 21 H 2.721713 2.378022 3.625888 3.368640 2.364542 22 C 3.110630 2.917200 2.160047 2.702295 3.331059 23 H 3.344546 3.601423 2.419064 2.632013 3.381060 6 7 8 9 10 6 H 0.000000 7 H 2.929163 0.000000 8 H 2.260535 1.797510 0.000000 9 H 4.177556 2.514998 2.583199 0.000000 10 H 2.615308 4.129240 4.251706 4.885880 0.000000 11 C 3.408075 3.387777 3.022582 2.163211 3.395455 12 H 4.426793 4.309876 3.856068 2.499329 4.312047 13 C 2.939838 3.821165 3.530326 3.394340 2.171110 14 H 3.779066 4.916468 4.568928 4.305221 2.516115 15 O 5.668723 4.917789 5.648020 4.064069 4.169576 16 C 4.872478 4.593847 5.353844 4.420258 2.990665 17 O 5.463237 5.653470 6.296449 5.547537 3.143443 18 C 5.353618 3.968481 4.825269 2.931235 4.498449 19 O 6.291200 4.646248 5.414156 3.091036 5.653436 20 C 3.830640 3.218943 4.200672 3.664770 2.544926 21 H 3.738835 3.325515 4.445845 4.425046 2.437222 22 C 4.195472 2.648254 3.768810 2.564807 3.659508 23 H 4.412053 2.145484 3.616846 2.535387 4.370429 11 12 13 14 15 11 C 0.000000 12 H 1.100293 0.000000 13 C 1.397697 2.172111 0.000000 14 H 2.173999 2.512630 1.099998 0.000000 15 O 3.302441 3.442536 3.331043 3.481197 0.000000 16 C 3.351084 3.845386 2.856377 3.033054 1.408565 17 O 4.191056 4.607143 3.396099 3.211406 2.234774 18 C 2.923706 3.127792 3.441032 3.953905 1.409432 19 O 3.532732 3.411621 4.340402 4.795460 2.235143 20 C 3.028254 3.845268 2.678606 3.337777 2.360823 21 H 3.880906 4.801837 3.342055 3.999687 3.340809 22 C 2.719324 3.398990 3.055974 3.871625 2.360299 23 H 3.405771 4.099924 3.903463 4.825434 3.343930 16 17 18 19 20 16 C 0.000000 17 O 1.220690 0.000000 18 C 2.279564 3.407626 0.000000 19 O 3.407098 4.439575 1.220613 0.000000 20 C 1.489884 2.503848 2.330895 3.539377 0.000000 21 H 2.252989 2.938461 3.344499 4.529012 1.093635 22 C 2.330833 3.539531 1.488617 2.502905 1.410549 23 H 3.351406 4.540754 2.247937 2.926892 2.235406 21 22 23 21 H 0.000000 22 C 2.235731 0.000000 23 H 2.695903 1.092795 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 2.452726 0.664459 -0.529724 2 6 0 1.356572 1.350231 0.212541 3 6 0 1.251940 -1.355427 0.372704 4 6 0 2.361577 -0.854716 -0.487942 5 1 0 2.486945 1.019481 -1.593100 6 1 0 3.421267 0.984552 -0.051040 7 1 0 2.253958 -1.258110 -1.530179 8 1 0 3.326762 -1.273704 -0.087997 9 1 0 1.063030 -2.441196 0.342577 10 1 0 1.243733 2.431037 0.025539 11 6 0 0.824050 -0.611964 1.472302 12 1 0 0.317454 -1.102374 2.316993 13 6 0 0.864914 0.782506 1.386625 14 1 0 0.381466 1.404186 2.154602 15 8 0 -2.160373 0.030539 0.212726 16 6 0 -1.444166 1.149991 -0.254105 17 8 0 -1.894012 2.243378 0.049587 18 6 0 -1.494166 -1.128923 -0.232598 19 8 0 -2.006125 -2.194733 0.070463 20 6 0 -0.267424 0.681670 -1.038777 21 1 0 0.151869 1.300415 -1.837141 22 6 0 -0.287433 -0.728373 -1.006766 23 1 0 0.126064 -1.394479 -1.768032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2601939 0.8567885 0.6495959 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5583809510 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.510672113356E-01 A.U. after 15 cycles Convg = 0.5303D-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 0.000359619 -0.000352054 0.000526462 2 6 0.000893133 0.000176677 -0.001797167 3 6 0.000487708 0.000043724 -0.000876078 4 6 0.000138726 -0.000147602 0.000083398 5 1 0.000604491 0.000346417 -0.000261513 6 1 -0.000272848 -0.000368641 -0.000533533 7 1 -0.000404012 0.000225918 0.000092217 8 1 0.000327106 -0.000111561 0.000519635 9 1 -0.000120478 -0.000035383 -0.000432433 10 1 -0.000058788 0.000114506 0.000927970 11 6 0.000137662 -0.001256931 -0.000244354 12 1 0.000185544 0.000086005 0.000035899 13 6 -0.001333080 0.002199450 0.000837475 14 1 0.000256590 0.000052992 0.000128936 15 8 -0.000155493 -0.000095228 0.000114527 16 6 -0.000173041 -0.000173608 -0.000148422 17 8 0.000064304 0.000149419 -0.000414891 18 6 0.000045057 -0.000154666 0.000143784 19 8 -0.000014274 -0.000159061 0.000238348 20 6 -0.002331685 -0.000981543 0.000097712 21 1 0.000121905 0.000434318 -0.000101373 22 6 0.001203462 -0.000164187 0.001010380 23 1 0.000038393 0.000171039 0.000053023 ------------------------------------------------------------------- Cartesian Forces: Max 0.002331685 RMS 0.000626678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001441386 RMS 0.000241343 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05267 -0.00007 0.00163 0.00568 0.00733 Eigenvalues --- 0.00928 0.01158 0.01500 0.01551 0.01749 Eigenvalues --- 0.01975 0.02036 0.02526 0.02653 0.02719 Eigenvalues --- 0.02942 0.02994 0.03170 0.03586 0.03714 Eigenvalues --- 0.03779 0.03840 0.04167 0.05023 0.05823 Eigenvalues --- 0.06344 0.06880 0.07102 0.07195 0.07265 Eigenvalues --- 0.08380 0.09347 0.10034 0.10341 0.10816 Eigenvalues --- 0.11261 0.11947 0.15124 0.16208 0.21011 Eigenvalues --- 0.25719 0.25943 0.26358 0.28591 0.29564 Eigenvalues --- 0.30645 0.31481 0.31870 0.32079 0.32250 Eigenvalues --- 0.32330 0.32879 0.34200 0.36999 0.38293 Eigenvalues --- 0.40295 0.40458 0.40941 0.45420 0.47759 Eigenvalues --- 0.54946 1.10525 1.11346 Eigenvectors required to have negative eigenvalues: R11 R7 R14 R15 D40 1 -0.55086 -0.42768 -0.31136 -0.21937 0.16010 D20 R17 D32 D33 D24 1 -0.14709 -0.12465 0.12134 0.11837 -0.11552 RFO step: Lambda0=2.823460565D-05 Lambda=-1.30473367D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07630724 RMS(Int)= 0.00431077 Iteration 2 RMS(Cart)= 0.00424548 RMS(Int)= 0.00133824 Iteration 3 RMS(Cart)= 0.00001639 RMS(Int)= 0.00133816 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00133816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81740 -0.00062 0.00000 -0.00459 -0.00450 2.81289 R2 2.87707 0.00006 0.00000 0.00437 0.00515 2.88222 R3 2.11951 0.00001 0.00000 0.00231 0.00231 2.12182 R4 2.12934 0.00000 0.00000 -0.00154 -0.00154 2.12780 R5 2.08371 -0.00008 0.00000 -0.00163 0.00028 2.08399 R6 2.63379 0.00098 0.00000 0.00507 0.00516 2.63895 R7 4.07504 -0.00075 0.00000 0.01651 0.01284 4.08788 R8 2.81735 -0.00018 0.00000 0.00312 0.00365 2.82100 R9 2.08341 0.00009 0.00000 -0.00365 -0.00216 2.08125 R10 2.63544 -0.00025 0.00000 -0.00782 -0.00726 2.62818 R11 4.08190 -0.00059 0.00000 0.03633 0.03451 4.11641 R12 2.12169 0.00008 0.00000 0.00063 0.00063 2.12232 R13 2.12717 0.00002 0.00000 0.00047 0.00047 2.12764 R14 4.84678 -0.00026 0.00000 0.02361 0.02475 4.87153 R15 4.80921 -0.00022 0.00000 0.03091 0.03221 4.84142 R16 2.07925 0.00016 0.00000 0.00079 0.00079 2.08004 R17 2.64126 -0.00144 0.00000 0.00289 0.00358 2.64484 R18 2.07870 0.00026 0.00000 0.00258 0.00258 2.08127 R19 2.66180 -0.00027 0.00000 -0.00155 -0.00109 2.66071 R20 2.66344 -0.00025 0.00000 -0.00122 -0.00084 2.66260 R21 2.30677 -0.00011 0.00000 -0.00044 -0.00044 2.30633 R22 2.81547 -0.00025 0.00000 -0.00372 -0.00380 2.81167 R23 2.30663 -0.00013 0.00000 -0.00082 -0.00082 2.30581 R24 2.81308 -0.00006 0.00000 -0.00010 -0.00032 2.81276 R25 2.06667 -0.00030 0.00000 -0.00373 -0.00373 2.06294 R26 2.66555 -0.00053 0.00000 0.00314 0.00117 2.66672 R27 2.06508 0.00000 0.00000 0.00052 0.00052 2.06561 A1 1.98372 -0.00010 0.00000 -0.00485 -0.00594 1.97779 A2 1.92714 -0.00020 0.00000 -0.00797 -0.00741 1.91973 A3 1.86482 0.00018 0.00000 0.01653 0.01659 1.88140 A4 1.92164 0.00019 0.00000 -0.00218 -0.00308 1.91856 A5 1.89997 -0.00004 0.00000 0.00517 0.00662 1.90658 A6 1.86150 -0.00002 0.00000 -0.00603 -0.00614 1.85536 A7 2.02825 -0.00002 0.00000 0.01401 0.01403 2.04228 A8 2.08449 -0.00017 0.00000 0.00407 0.00494 2.08943 A9 1.69330 -0.00020 0.00000 -0.06954 -0.07103 1.62226 A10 2.10138 0.00010 0.00000 -0.01645 -0.01684 2.08454 A11 1.66782 0.00016 0.00000 0.05335 0.05212 1.71994 A12 2.02919 -0.00001 0.00000 0.00569 0.00558 2.03478 A13 2.09957 -0.00005 0.00000 -0.00570 -0.00565 2.09393 A14 1.63510 -0.00021 0.00000 0.00409 0.00281 1.63791 A15 2.08746 0.00002 0.00000 0.00501 0.00535 2.09281 A16 1.70129 0.00015 0.00000 -0.01263 -0.01349 1.68780 A17 1.97743 0.00003 0.00000 0.01420 0.01382 1.99126 A18 1.91641 0.00016 0.00000 0.00292 0.00233 1.91874 A19 1.90692 -0.00007 0.00000 -0.00415 -0.00319 1.90373 A20 1.92183 -0.00016 0.00000 -0.01348 -0.01357 1.90826 A21 1.88396 -0.00002 0.00000 -0.01147 -0.01116 1.87280 A22 1.85280 0.00006 0.00000 0.01169 0.01155 1.86435 A23 2.10477 -0.00002 0.00000 0.02167 0.02184 2.12661 A24 2.06527 0.00019 0.00000 -0.00006 -0.00038 2.06489 A25 2.10041 -0.00016 0.00000 -0.02161 -0.02162 2.07879 A26 2.05822 0.00009 0.00000 0.00961 0.00878 2.06700 A27 2.10942 0.00004 0.00000 0.00804 0.00847 2.11789 A28 2.10391 -0.00015 0.00000 -0.01871 -0.01850 2.08541 A29 1.88466 -0.00013 0.00000 0.00127 0.00104 1.88570 A30 2.02866 -0.00010 0.00000 -0.00138 -0.00107 2.02759 A31 1.90322 0.00011 0.00000 -0.00106 -0.00168 1.90154 A32 2.35131 -0.00001 0.00000 0.00241 0.00270 2.35400 A33 2.02819 -0.00009 0.00000 -0.00452 -0.00412 2.02407 A34 1.90301 0.00002 0.00000 0.00131 0.00054 1.90355 A35 2.35192 0.00007 0.00000 0.00322 0.00359 2.35551 A36 1.76374 -0.00003 0.00000 -0.04147 -0.04045 1.72329 A37 1.53025 0.00013 0.00000 0.01032 0.01112 1.54138 A38 1.88329 0.00006 0.00000 0.00620 0.00340 1.88670 A39 1.60346 -0.00017 0.00000 -0.08712 -0.08477 1.51869 A40 1.25427 0.00020 0.00000 0.05611 0.05786 1.31213 A41 2.32688 0.00006 0.00000 0.00567 -0.00239 2.32449 A42 2.10534 -0.00017 0.00000 0.00015 -0.00027 2.10506 A43 1.86614 0.00000 0.00000 0.00320 0.00303 1.86917 A44 2.19885 0.00008 0.00000 0.00712 0.00781 2.20666 A45 1.73906 -0.00009 0.00000 0.03031 0.03151 1.77058 A46 1.86981 0.00007 0.00000 0.00052 -0.00248 1.86732 A47 1.56907 -0.00010 0.00000 -0.03564 -0.03472 1.53436 A48 1.54433 -0.00004 0.00000 0.06751 0.06915 1.61348 A49 2.30777 0.00011 0.00000 0.00176 -0.00438 2.30339 A50 1.32863 -0.00017 0.00000 -0.06660 -0.06520 1.26344 A51 1.86741 0.00000 0.00000 -0.00322 -0.00308 1.86433 A52 2.10018 0.00003 0.00000 0.00854 0.00837 2.10856 A53 2.19956 0.00003 0.00000 0.00036 0.00065 2.20021 D1 -2.90745 -0.00040 0.00000 -0.04617 -0.04422 -2.95168 D2 0.62296 -0.00017 0.00000 -0.04684 -0.04628 0.57668 D3 -1.13038 -0.00020 0.00000 -0.06876 -0.06582 -1.19620 D4 -0.73808 -0.00038 0.00000 -0.05894 -0.05836 -0.79644 D5 2.79233 -0.00015 0.00000 -0.05961 -0.06041 2.73192 D6 1.03899 -0.00017 0.00000 -0.08153 -0.07995 0.95904 D7 1.27971 -0.00041 0.00000 -0.06096 -0.06027 1.21944 D8 -1.47306 -0.00018 0.00000 -0.06163 -0.06232 -1.53538 D9 3.05679 -0.00020 0.00000 -0.08354 -0.08187 2.97492 D10 -0.07555 0.00012 0.00000 0.04896 0.04932 -0.02623 D11 2.08119 0.00005 0.00000 0.04378 0.04331 2.12450 D12 -2.17660 0.00017 0.00000 0.05713 0.05672 -2.11988 D13 -2.24789 0.00031 0.00000 0.06481 0.06578 -2.18211 D14 -0.09115 0.00024 0.00000 0.05963 0.05977 -0.03138 D15 1.93424 0.00036 0.00000 0.07298 0.07318 2.00742 D16 2.00047 0.00025 0.00000 0.07031 0.07110 2.07157 D17 -2.12597 0.00018 0.00000 0.06513 0.06509 -2.06088 D18 -0.10058 0.00030 0.00000 0.07848 0.07850 -0.02208 D19 -0.59553 -0.00014 0.00000 0.00044 0.00024 -0.59530 D20 2.70855 0.00002 0.00000 0.00955 0.01046 2.71902 D21 2.95140 0.00014 0.00000 -0.00736 -0.00898 2.94243 D22 -0.02770 0.00029 0.00000 0.00175 0.00125 -0.02645 D23 1.17242 -0.00032 0.00000 -0.04816 -0.05074 1.12168 D24 -1.80668 -0.00016 0.00000 -0.03905 -0.04052 -1.84720 D25 2.99796 0.00036 0.00000 0.12575 0.12475 3.12271 D26 -1.17741 0.00021 0.00000 0.12514 0.12394 -1.05346 D27 1.04300 0.00035 0.00000 0.13783 0.13728 1.18028 D28 0.89265 0.00055 0.00000 0.12382 0.12448 1.01712 D29 3.00046 0.00039 0.00000 0.12320 0.12367 3.12414 D30 -1.06231 0.00053 0.00000 0.13589 0.13701 -0.92530 D31 3.01628 -0.00004 0.00000 -0.03421 -0.03580 2.98047 D32 0.86251 -0.00015 0.00000 -0.03808 -0.03844 0.82407 D33 -1.15287 -0.00012 0.00000 -0.03839 -0.03890 -1.19177 D34 -0.51165 -0.00013 0.00000 -0.01921 -0.01967 -0.53132 D35 -2.66541 -0.00023 0.00000 -0.02308 -0.02231 -2.68772 D36 1.60240 -0.00020 0.00000 -0.02340 -0.02277 1.57963 D37 1.24893 -0.00008 0.00000 -0.03254 -0.03473 1.21420 D38 -0.90484 -0.00019 0.00000 -0.03641 -0.03737 -0.94221 D39 -2.92022 -0.00016 0.00000 -0.03673 -0.03783 -2.95805 D40 -2.72210 -0.00005 0.00000 -0.02883 -0.02954 -2.75164 D41 0.58974 -0.00005 0.00000 -0.02664 -0.02626 0.56348 D42 0.02036 -0.00014 0.00000 -0.01330 -0.01293 0.00743 D43 -2.95098 -0.00014 0.00000 -0.01112 -0.00965 -2.96063 D44 1.83796 0.00012 0.00000 -0.02466 -0.02347 1.81449 D45 -1.13338 0.00012 0.00000 -0.02248 -0.02019 -1.15357 D46 -3.10472 0.00014 0.00000 0.10678 0.10706 -2.99767 D47 -1.16287 0.00012 0.00000 0.11546 0.11560 -1.04728 D48 1.07022 0.00014 0.00000 0.10208 0.10283 1.17304 D49 -0.98906 0.00007 0.00000 0.09980 0.09977 -0.88928 D50 0.95279 0.00006 0.00000 0.10848 0.10832 1.06111 D51 -3.09730 0.00007 0.00000 0.09510 0.09555 -3.00175 D52 -0.02096 0.00015 0.00000 0.03037 0.03026 0.00930 D53 2.95867 0.00001 0.00000 0.02388 0.02279 2.98147 D54 -2.99274 0.00013 0.00000 0.02818 0.02911 -2.96363 D55 -0.01311 0.00000 0.00000 0.02169 0.02165 0.00854 D56 -3.14050 -0.00012 0.00000 -0.02300 -0.02112 3.12157 D57 0.00358 -0.00012 0.00000 -0.01524 -0.01383 -0.01026 D58 -3.11926 0.00002 0.00000 -0.01873 -0.02065 -3.13990 D59 0.01179 0.00000 0.00000 -0.01848 -0.01990 -0.00811 D60 -1.98625 0.00014 0.00000 0.05373 0.05533 -1.93092 D61 -2.40363 0.00021 0.00000 0.07871 0.08164 -2.32198 D62 2.65841 0.00005 0.00000 0.06660 0.06667 2.72509 D63 -0.01823 0.00020 0.00000 0.04455 0.04371 0.02548 D64 1.15848 0.00014 0.00000 0.06353 0.06456 1.22305 D65 0.74111 0.00021 0.00000 0.08852 0.09088 0.83198 D66 -0.48004 0.00005 0.00000 0.07641 0.07591 -0.40413 D67 3.12651 0.00020 0.00000 0.05435 0.05294 -3.10374 D68 1.92045 0.00016 0.00000 0.05819 0.05632 1.97677 D69 2.31577 0.00022 0.00000 0.07467 0.07180 2.38757 D70 -0.02329 0.00012 0.00000 0.04664 0.04739 0.02410 D71 -2.69442 0.00000 0.00000 0.03638 0.03635 -2.65806 D72 -1.23447 0.00014 0.00000 0.05843 0.05719 -1.17728 D73 -0.83914 0.00020 0.00000 0.07491 0.07266 -0.76648 D74 3.10498 0.00010 0.00000 0.04688 0.04826 -3.12994 D75 0.43385 -0.00002 0.00000 0.03662 0.03722 0.47107 D76 0.05745 -0.00012 0.00000 -0.12980 -0.13004 -0.07259 D77 0.09624 -0.00020 0.00000 -0.19273 -0.19283 -0.09659 D78 1.90940 -0.00020 0.00000 -0.09687 -0.09691 1.81249 D79 -1.73715 -0.00007 0.00000 -0.08310 -0.08252 -1.81967 D80 0.08376 -0.00033 0.00000 -0.21227 -0.21179 -0.12803 D81 0.12254 -0.00040 0.00000 -0.27520 -0.27458 -0.15204 D82 1.93571 -0.00040 0.00000 -0.17934 -0.17866 1.75704 D83 -1.71084 -0.00027 0.00000 -0.16557 -0.16427 -1.87512 D84 -1.82740 -0.00011 0.00000 -0.08683 -0.08701 -1.91441 D85 -1.78862 -0.00019 0.00000 -0.14976 -0.14980 -1.93842 D86 0.02455 -0.00019 0.00000 -0.05390 -0.05388 -0.02934 D87 2.66118 -0.00006 0.00000 -0.04013 -0.03949 2.62169 D88 1.81123 0.00013 0.00000 -0.10793 -0.10881 1.70242 D89 1.85001 0.00005 0.00000 -0.17086 -0.17160 1.67841 D90 -2.62001 0.00005 0.00000 -0.07500 -0.07568 -2.69569 D91 0.01663 0.00019 0.00000 -0.06123 -0.06129 -0.04466 Item Value Threshold Converged? Maximum Force 0.001441 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.369240 0.001800 NO RMS Displacement 0.077909 0.001200 NO Predicted change in Energy=-1.084955D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.295219 -0.773155 0.110568 2 6 0 0.107244 -0.841790 0.604609 3 6 0 -0.928191 1.677593 0.632667 4 6 0 -1.866084 0.641186 0.108545 5 1 0 -1.361191 -1.213902 -0.920022 6 1 0 -1.926558 -1.427138 0.775060 7 1 0 -2.188527 0.922502 -0.929822 8 1 0 -2.788133 0.666752 0.754158 9 1 0 -1.233703 2.728096 0.505875 10 1 0 0.642729 -1.795138 0.461245 11 6 0 0.007670 1.340022 1.604497 12 1 0 0.456057 2.096433 2.266582 13 6 0 0.536384 0.044175 1.595082 14 1 0 1.384586 -0.200025 2.253806 15 8 0 2.688951 1.559638 -0.439074 16 6 0 2.322396 0.233857 -0.739700 17 8 0 3.206056 -0.602950 -0.647946 18 6 0 1.557093 2.378053 -0.624364 19 8 0 1.715746 3.567467 -0.403079 20 6 0 0.884657 0.204818 -1.121579 21 1 0 0.491525 -0.599614 -1.746126 22 6 0 0.416207 1.535162 -1.075356 23 1 0 -0.383543 1.957436 -1.689273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488520 0.000000 3 C 2.532481 2.724004 0.000000 4 C 1.525205 2.517801 1.492811 0.000000 5 H 1.122821 2.149248 3.310449 2.180418 0.000000 6 H 1.125981 2.123214 3.264409 2.173905 1.799560 7 H 2.180748 3.276854 2.144757 1.123083 2.291027 8 H 2.171712 3.268222 2.120364 1.125897 2.894116 9 H 3.524033 3.814704 1.101349 2.216521 4.193898 10 H 2.218798 1.102801 3.815368 3.514856 2.502285 11 C 2.897389 2.402082 1.390770 2.497438 3.843111 12 H 3.993732 3.393668 2.182028 3.488152 4.941169 13 C 2.495312 1.396471 2.395679 2.887571 3.392536 14 H 3.478980 2.182502 3.391530 3.984549 4.317455 15 O 4.649478 3.677137 3.774422 4.678866 4.932290 16 C 3.850216 2.805544 3.812358 4.292878 3.961986 17 O 4.567909 3.350906 4.892120 5.277003 4.615954 18 C 4.313458 3.738960 2.871830 3.907941 4.637449 19 O 5.307611 4.800443 3.410982 4.653427 5.709313 20 C 2.688210 2.163211 2.921106 3.044700 2.664061 21 H 2.582611 2.394217 3.586073 3.246184 2.119517 22 C 3.108652 2.927053 2.178310 2.722070 3.277288 23 H 3.395100 3.652181 2.401324 2.676301 3.406600 6 7 8 9 10 6 H 0.000000 7 H 2.914800 0.000000 8 H 2.264315 1.805748 0.000000 9 H 4.221193 2.496615 2.593653 0.000000 10 H 2.614410 4.163730 4.232908 4.897206 0.000000 11 C 3.476547 3.379405 2.998813 2.162111 3.396992 12 H 4.507443 4.311489 3.854372 2.520788 4.293997 13 C 2.983837 3.817295 3.485279 3.394556 2.163323 14 H 3.828338 4.915556 4.517945 4.299371 2.511575 15 O 5.630087 4.943336 5.676223 4.200648 4.031392 16 C 4.806976 4.567144 5.341958 4.518686 2.894887 17 O 5.389616 5.613197 6.285566 5.669094 3.036818 18 C 5.345437 4.030087 4.869277 3.031256 4.407963 19 O 6.292891 4.745171 5.480718 3.198436 5.536782 20 C 3.763436 3.161693 4.149838 3.674641 2.561969 21 H 3.590028 3.188396 4.314077 4.372822 2.514881 22 C 4.205687 2.679770 3.790653 2.577904 3.674691 23 H 4.461970 2.214909 3.663096 2.476967 4.445197 11 12 13 14 15 11 C 0.000000 12 H 1.100711 0.000000 13 C 1.399589 2.160817 0.000000 14 H 2.165467 2.477106 1.101361 0.000000 15 O 3.378414 3.548878 3.326855 3.471222 0.000000 16 C 3.475171 3.998767 2.945679 3.166831 1.407989 17 O 4.367873 4.831525 3.546419 3.449676 2.233341 18 C 2.906207 3.106309 3.378576 3.867830 1.408986 19 O 3.450999 3.298158 4.218665 4.621980 2.231547 20 C 3.080468 3.904041 2.743601 3.436138 2.357293 21 H 3.901664 4.834434 3.402962 4.117850 3.346556 22 C 2.717829 3.388977 3.060837 3.877106 2.360259 23 H 3.373895 4.046360 3.910731 4.829988 3.340877 16 17 18 19 20 16 C 0.000000 17 O 1.220459 0.000000 18 C 2.279598 3.406760 0.000000 19 O 3.405039 4.435466 1.220181 0.000000 20 C 1.487874 2.503140 2.328593 3.537564 0.000000 21 H 2.249368 2.928257 3.355635 4.546104 1.091661 22 C 2.332298 3.540828 1.488449 2.504201 1.411169 23 H 3.345821 4.530470 2.253223 2.941684 2.236577 21 22 23 21 H 0.000000 22 C 2.238945 0.000000 23 H 2.703235 1.093073 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 2.359075 0.843120 -0.487360 2 6 0 1.258586 1.346469 0.379389 3 6 0 1.357495 -1.371321 0.224362 4 6 0 2.400242 -0.678173 -0.588479 5 1 0 2.276217 1.292680 -1.512912 6 1 0 3.332004 1.212875 -0.057797 7 1 0 2.305036 -0.993293 -1.662234 8 1 0 3.402705 -1.043829 -0.229302 9 1 0 1.246264 -2.455046 0.062691 10 1 0 1.054604 2.429881 0.351455 11 6 0 0.900779 -0.795861 1.405251 12 1 0 0.430710 -1.395479 2.199642 13 6 0 0.854789 0.600481 1.488704 14 1 0 0.357902 1.076054 2.348896 15 8 0 -2.159085 -0.000256 0.214484 16 6 0 -1.471179 1.142890 -0.235444 17 8 0 -1.961374 2.219318 0.065440 18 6 0 -1.465655 -1.136672 -0.246984 19 8 0 -1.943235 -2.216110 0.062168 20 6 0 -0.274863 0.713658 -1.008979 21 1 0 0.172046 1.374790 -1.753896 22 6 0 -0.284284 -0.697168 -1.038615 23 1 0 0.122153 -1.326788 -1.834352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2510574 0.8562963 0.6513251 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.3319627898 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.509841757201E-01 A.U. after 15 cycles Convg = 0.7872D-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 -0.001630743 0.001517155 0.000132645 2 6 0.002255206 0.002990807 0.006801993 3 6 0.000579272 -0.002316618 0.001411722 4 6 0.000447940 0.001183333 0.000194483 5 1 -0.000942223 -0.000141192 0.000239502 6 1 0.000085967 0.000384202 0.000273613 7 1 -0.000806949 -0.000815903 0.000362793 8 1 -0.000054173 -0.000231340 -0.000351349 9 1 -0.000421639 0.000115662 -0.000590949 10 1 -0.000935143 0.000044000 -0.000497518 11 6 0.000865638 -0.002361249 -0.000778190 12 1 -0.001477380 0.001402903 -0.000613584 13 6 -0.001038324 -0.002200310 -0.004232590 14 1 -0.000270975 -0.001125685 -0.001139309 15 8 0.000461716 0.000433447 0.000701551 16 6 -0.000083657 0.000354673 0.000339034 17 8 0.000073418 -0.000592409 0.000093898 18 6 0.000403550 0.000187769 -0.000693917 19 8 -0.000373242 0.000974568 -0.000053796 20 6 0.000625962 0.005581956 -0.000392988 21 1 0.000367647 0.000068287 -0.001452432 22 6 0.001801586 -0.005648254 -0.000566011 23 1 0.000066546 0.000194196 0.000811399 ------------------------------------------------------------------- Cartesian Forces: Max 0.006801993 RMS 0.001661281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006411280 RMS 0.000910915 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 25 26 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05296 0.00050 0.00288 0.00543 0.00734 Eigenvalues --- 0.00878 0.01047 0.01453 0.01528 0.01823 Eigenvalues --- 0.01962 0.02020 0.02517 0.02710 0.02740 Eigenvalues --- 0.02943 0.03001 0.03153 0.03582 0.03710 Eigenvalues --- 0.03766 0.03824 0.04167 0.05300 0.05806 Eigenvalues --- 0.06296 0.06865 0.07106 0.07194 0.07276 Eigenvalues --- 0.08390 0.09516 0.09956 0.10356 0.10828 Eigenvalues --- 0.11251 0.11938 0.15122 0.16193 0.21098 Eigenvalues --- 0.25672 0.25943 0.26356 0.28721 0.29623 Eigenvalues --- 0.30629 0.31579 0.31893 0.32084 0.32250 Eigenvalues --- 0.32330 0.33077 0.34229 0.37005 0.38393 Eigenvalues --- 0.40331 0.40461 0.41046 0.45633 0.48129 Eigenvalues --- 0.55314 1.10526 1.11351 Eigenvectors required to have negative eigenvalues: R11 R7 R14 R15 D40 1 0.54647 0.42960 0.30564 0.21721 -0.15766 D20 D24 R17 D32 D33 1 0.14909 0.12692 0.12370 -0.11900 -0.11630 RFO step: Lambda0=1.089396212D-04 Lambda=-1.15957750D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03473442 RMS(Int)= 0.00058319 Iteration 2 RMS(Cart)= 0.00071928 RMS(Int)= 0.00022160 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00022160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81289 0.00174 0.00000 0.00543 0.00538 2.81828 R2 2.88222 -0.00214 0.00000 -0.00474 -0.00480 2.87742 R3 2.12182 -0.00011 0.00000 -0.00073 -0.00073 2.12109 R4 2.12780 -0.00011 0.00000 0.00009 0.00009 2.12789 R5 2.08399 -0.00058 0.00000 -0.00091 -0.00062 2.08337 R6 2.63895 -0.00641 0.00000 -0.01070 -0.01065 2.62829 R7 4.08788 0.00178 0.00000 -0.00059 -0.00140 4.08648 R8 2.82100 -0.00117 0.00000 -0.00415 -0.00414 2.81686 R9 2.08125 0.00016 0.00000 0.00267 0.00279 2.08404 R10 2.62818 -0.00176 0.00000 -0.00097 -0.00079 2.62739 R11 4.11641 0.00071 0.00000 -0.02263 -0.02282 4.09358 R12 2.12232 -0.00031 0.00000 -0.00129 -0.00129 2.12103 R13 2.12764 -0.00016 0.00000 0.00054 0.00054 2.12818 R14 4.87153 0.00013 0.00000 -0.02436 -0.02411 4.84742 R15 4.84142 0.00061 0.00000 -0.00633 -0.00600 4.83542 R16 2.08004 -0.00001 0.00000 0.00028 0.00028 2.08032 R17 2.64484 -0.00074 0.00000 -0.00440 -0.00416 2.64068 R18 2.08127 -0.00064 0.00000 -0.00091 -0.00091 2.08036 R19 2.66071 0.00065 0.00000 0.00198 0.00204 2.66275 R20 2.66260 0.00022 0.00000 0.00014 0.00017 2.66277 R21 2.30633 0.00047 0.00000 0.00026 0.00026 2.30659 R22 2.81167 0.00050 0.00000 0.00226 0.00226 2.81394 R23 2.30581 0.00089 0.00000 0.00082 0.00082 2.30663 R24 2.81276 0.00063 0.00000 0.00122 0.00118 2.81395 R25 2.06294 0.00065 0.00000 0.00239 0.00239 2.06533 R26 2.66672 -0.00448 0.00000 -0.00288 -0.00312 2.66360 R27 2.06561 -0.00043 0.00000 -0.00054 -0.00054 2.06506 A1 1.97779 0.00006 0.00000 0.00233 0.00220 1.97999 A2 1.91973 0.00074 0.00000 0.00322 0.00329 1.92302 A3 1.88140 -0.00029 0.00000 -0.00485 -0.00484 1.87656 A4 1.91856 -0.00077 0.00000 0.00012 -0.00003 1.91853 A5 1.90658 0.00033 0.00000 -0.00167 -0.00145 1.90513 A6 1.85536 -0.00006 0.00000 0.00060 0.00059 1.85595 A7 2.04228 -0.00075 0.00000 -0.01499 -0.01516 2.02712 A8 2.08943 0.00021 0.00000 0.00161 0.00187 2.09130 A9 1.62226 0.00182 0.00000 0.03498 0.03490 1.65717 A10 2.08454 0.00052 0.00000 0.01152 0.01153 2.09607 A11 1.71994 -0.00137 0.00000 -0.02682 -0.02721 1.69273 A12 2.03478 -0.00095 0.00000 -0.01065 -0.01084 2.02393 A13 2.09393 0.00032 0.00000 0.00152 0.00151 2.09543 A14 1.63791 0.00258 0.00000 0.02411 0.02410 1.66201 A15 2.09281 0.00056 0.00000 0.00444 0.00461 2.09742 A16 1.68780 -0.00198 0.00000 -0.00810 -0.00832 1.67948 A17 1.99126 -0.00101 0.00000 -0.00880 -0.00885 1.98240 A18 1.91874 -0.00031 0.00000 0.00149 0.00141 1.92015 A19 1.90373 0.00032 0.00000 -0.00118 -0.00105 1.90268 A20 1.90826 0.00113 0.00000 0.01265 0.01265 1.92091 A21 1.87280 0.00033 0.00000 0.00182 0.00182 1.87462 A22 1.86435 -0.00043 0.00000 -0.00600 -0.00602 1.85833 A23 2.12661 -0.00214 0.00000 -0.02180 -0.02176 2.10485 A24 2.06489 -0.00001 0.00000 -0.00214 -0.00224 2.06265 A25 2.07879 0.00216 0.00000 0.02395 0.02398 2.10277 A26 2.06700 0.00012 0.00000 -0.00280 -0.00304 2.06395 A27 2.11789 -0.00161 0.00000 -0.01269 -0.01256 2.10533 A28 2.08541 0.00151 0.00000 0.01556 0.01564 2.10105 A29 1.88570 -0.00104 0.00000 -0.00111 -0.00115 1.88456 A30 2.02759 0.00043 0.00000 0.00073 0.00076 2.02835 A31 1.90154 -0.00007 0.00000 0.00131 0.00125 1.90279 A32 2.35400 -0.00036 0.00000 -0.00203 -0.00200 2.35200 A33 2.02407 0.00067 0.00000 0.00393 0.00399 2.02806 A34 1.90355 -0.00009 0.00000 -0.00058 -0.00070 1.90285 A35 2.35551 -0.00057 0.00000 -0.00332 -0.00326 2.35224 A36 1.72329 -0.00059 0.00000 0.01529 0.01546 1.73875 A37 1.54138 0.00074 0.00000 0.01322 0.01320 1.55458 A38 1.88670 -0.00026 0.00000 -0.00959 -0.00989 1.87680 A39 1.51869 -0.00011 0.00000 0.03644 0.03693 1.55561 A40 1.31213 0.00047 0.00000 -0.00896 -0.00862 1.30352 A41 2.32449 -0.00036 0.00000 -0.00572 -0.00709 2.31740 A42 2.10506 0.00007 0.00000 0.00063 0.00036 2.10542 A43 1.86917 0.00054 0.00000 -0.00179 -0.00186 1.86731 A44 2.20666 -0.00062 0.00000 -0.00768 -0.00747 2.19919 A45 1.77058 -0.00024 0.00000 -0.01702 -0.01674 1.75383 A46 1.86732 0.00008 0.00000 0.00918 0.00869 1.87602 A47 1.53436 -0.00002 0.00000 0.00654 0.00661 1.54096 A48 1.61348 -0.00034 0.00000 -0.02837 -0.02809 1.58539 A49 2.30339 0.00011 0.00000 0.01301 0.01228 2.31567 A50 1.26344 -0.00017 0.00000 0.01280 0.01292 1.27635 A51 1.86433 0.00066 0.00000 0.00285 0.00289 1.86722 A52 2.10856 -0.00059 0.00000 -0.00462 -0.00468 2.10388 A53 2.20021 -0.00004 0.00000 0.00128 0.00134 2.20155 D1 -2.95168 0.00058 0.00000 -0.00741 -0.00703 -2.95871 D2 0.57668 0.00052 0.00000 -0.00477 -0.00472 0.57196 D3 -1.19620 0.00100 0.00000 0.00541 0.00584 -1.19036 D4 -0.79644 0.00017 0.00000 -0.00313 -0.00296 -0.79940 D5 2.73192 0.00011 0.00000 -0.00049 -0.00065 2.73127 D6 0.95904 0.00059 0.00000 0.00970 0.00991 0.96894 D7 1.21944 0.00033 0.00000 -0.00341 -0.00323 1.21622 D8 -1.53538 0.00027 0.00000 -0.00077 -0.00092 -1.53630 D9 2.97492 0.00074 0.00000 0.00942 0.00964 2.98456 D10 -0.02623 -0.00001 0.00000 0.01568 0.01571 -0.01052 D11 2.12450 0.00050 0.00000 0.02706 0.02697 2.15147 D12 -2.11988 0.00000 0.00000 0.01999 0.01990 -2.09998 D13 -2.18211 -0.00043 0.00000 0.00970 0.00984 -2.17227 D14 -0.03138 0.00008 0.00000 0.02108 0.02110 -0.01028 D15 2.00742 -0.00043 0.00000 0.01401 0.01403 2.02145 D16 2.07157 -0.00011 0.00000 0.00987 0.00999 2.08156 D17 -2.06088 0.00041 0.00000 0.02125 0.02125 -2.03964 D18 -0.02208 -0.00010 0.00000 0.01418 0.01418 -0.00790 D19 -0.59530 -0.00012 0.00000 0.00049 0.00044 -0.59486 D20 2.71902 -0.00042 0.00000 -0.00151 -0.00138 2.71763 D21 2.94243 0.00009 0.00000 0.00911 0.00883 2.95126 D22 -0.02645 -0.00020 0.00000 0.00712 0.00701 -0.01944 D23 1.12168 0.00125 0.00000 0.02592 0.02552 1.14719 D24 -1.84720 0.00096 0.00000 0.02393 0.02370 -1.82350 D25 3.12271 -0.00048 0.00000 -0.05085 -0.05101 3.07170 D26 -1.05346 -0.00033 0.00000 -0.04721 -0.04727 -1.10073 D27 1.18028 -0.00076 0.00000 -0.05237 -0.05233 1.12795 D28 1.01712 -0.00087 0.00000 -0.05568 -0.05551 0.96162 D29 3.12414 -0.00071 0.00000 -0.05204 -0.05176 3.07237 D30 -0.92530 -0.00114 0.00000 -0.05720 -0.05683 -0.98213 D31 2.98047 0.00004 0.00000 -0.00980 -0.01011 2.97037 D32 0.82407 0.00030 0.00000 -0.01516 -0.01528 0.80879 D33 -1.19177 0.00004 0.00000 -0.01556 -0.01570 -1.20747 D34 -0.53132 -0.00005 0.00000 -0.02240 -0.02249 -0.55380 D35 -2.68772 0.00021 0.00000 -0.02776 -0.02766 -2.71538 D36 1.57963 -0.00005 0.00000 -0.02816 -0.02808 1.55154 D37 1.21420 -0.00077 0.00000 -0.01718 -0.01745 1.19675 D38 -0.94221 -0.00050 0.00000 -0.02255 -0.02262 -0.96483 D39 -2.95805 -0.00076 0.00000 -0.02295 -0.02305 -2.98109 D40 -2.75164 0.00101 0.00000 0.02152 0.02149 -2.73015 D41 0.56348 0.00078 0.00000 0.01904 0.01914 0.58263 D42 0.00743 0.00060 0.00000 0.00529 0.00529 0.01272 D43 -2.96063 0.00036 0.00000 0.00280 0.00295 -2.95768 D44 1.81449 -0.00089 0.00000 -0.00219 -0.00208 1.81241 D45 -1.15357 -0.00113 0.00000 -0.00468 -0.00443 -1.15800 D46 -2.99767 -0.00077 0.00000 -0.03615 -0.03613 -3.03379 D47 -1.04728 -0.00011 0.00000 -0.03686 -0.03695 -1.08423 D48 1.17304 -0.00015 0.00000 -0.03147 -0.03142 1.14163 D49 -0.88928 -0.00029 0.00000 -0.03153 -0.03159 -0.92088 D50 1.06111 0.00037 0.00000 -0.03225 -0.03242 1.02869 D51 -3.00175 0.00034 0.00000 -0.02686 -0.02688 -3.02864 D52 0.00930 -0.00010 0.00000 -0.00474 -0.00476 0.00454 D53 2.98147 -0.00013 0.00000 -0.00561 -0.00580 2.97566 D54 -2.96363 0.00010 0.00000 -0.00258 -0.00246 -2.96609 D55 0.00854 0.00008 0.00000 -0.00345 -0.00349 0.00504 D56 3.12157 0.00000 0.00000 0.00550 0.00581 3.12737 D57 -0.01026 -0.00002 0.00000 0.00409 0.00431 -0.00594 D58 -3.13990 0.00007 0.00000 0.00623 0.00592 -3.13398 D59 -0.00811 0.00023 0.00000 0.00889 0.00867 0.00055 D60 -1.93092 0.00020 0.00000 -0.01115 -0.01100 -1.94192 D61 -2.32198 0.00014 0.00000 -0.02336 -0.02278 -2.34476 D62 2.72509 -0.00034 0.00000 -0.03602 -0.03599 2.68910 D63 0.02548 -0.00016 0.00000 -0.01605 -0.01620 0.00928 D64 1.22305 0.00017 0.00000 -0.01297 -0.01291 1.21013 D65 0.83198 0.00012 0.00000 -0.02518 -0.02469 0.80729 D66 -0.40413 -0.00036 0.00000 -0.03784 -0.03790 -0.44203 D67 -3.10374 -0.00019 0.00000 -0.01787 -0.01811 -3.12185 D68 1.97677 -0.00010 0.00000 -0.01478 -0.01512 1.96165 D69 2.38757 -0.00010 0.00000 -0.01690 -0.01725 2.37032 D70 0.02410 -0.00031 0.00000 -0.01891 -0.01881 0.00529 D71 -2.65806 -0.00041 0.00000 -0.01859 -0.01861 -2.67667 D72 -1.17728 0.00011 0.00000 -0.01134 -0.01158 -1.18886 D73 -0.76648 0.00011 0.00000 -0.01346 -0.01372 -0.78019 D74 -3.12994 -0.00011 0.00000 -0.01546 -0.01528 3.13796 D75 0.47107 -0.00020 0.00000 -0.01515 -0.01507 0.45600 D76 -0.07259 -0.00030 0.00000 0.04740 0.04733 -0.02525 D77 -0.09659 -0.00053 0.00000 0.06418 0.06442 -0.03217 D78 1.81249 -0.00025 0.00000 0.03327 0.03331 1.84580 D79 -1.81967 -0.00032 0.00000 0.03095 0.03107 -1.78860 D80 -0.12803 0.00045 0.00000 0.08346 0.08329 -0.04475 D81 -0.15204 0.00022 0.00000 0.10025 0.10037 -0.05167 D82 1.75704 0.00050 0.00000 0.06933 0.06926 1.82630 D83 -1.87512 0.00043 0.00000 0.06702 0.06703 -1.80809 D84 -1.91441 0.00024 0.00000 0.03483 0.03474 -1.87967 D85 -1.93842 0.00001 0.00000 0.05161 0.05183 -1.88659 D86 -0.02934 0.00029 0.00000 0.02070 0.02072 -0.00862 D87 2.62169 0.00022 0.00000 0.01839 0.01848 2.64017 D88 1.70242 0.00017 0.00000 0.05343 0.05321 1.75563 D89 1.67841 -0.00006 0.00000 0.07021 0.07030 1.74871 D90 -2.69569 0.00022 0.00000 0.03930 0.03919 -2.65650 D91 -0.04466 0.00015 0.00000 0.03699 0.03695 -0.00771 Item Value Threshold Converged? Maximum Force 0.006411 0.000450 NO RMS Force 0.000911 0.000300 NO Maximum Displacement 0.160828 0.001800 NO RMS Displacement 0.034735 0.001200 NO Predicted change in Energy=-5.817752D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.323447 -0.765078 0.112898 2 6 0 0.088395 -0.852635 0.585352 3 6 0 -0.909195 1.669441 0.620936 4 6 0 -1.879792 0.652251 0.125747 5 1 0 -1.415085 -1.202632 -0.916668 6 1 0 -1.948059 -1.413345 0.789323 7 1 0 -2.241593 0.932263 -0.899181 8 1 0 -2.779228 0.687270 0.802560 9 1 0 -1.206113 2.723559 0.490943 10 1 0 0.594281 -1.819460 0.427937 11 6 0 0.033682 1.322444 1.582009 12 1 0 0.483386 2.091206 2.229051 13 6 0 0.545389 0.022225 1.565247 14 1 0 1.401123 -0.247601 2.203095 15 8 0 2.682771 1.597270 -0.405925 16 6 0 2.346282 0.259511 -0.693416 17 8 0 3.240159 -0.561332 -0.562839 18 6 0 1.540153 2.390864 -0.629820 19 8 0 1.668613 3.588470 -0.431987 20 6 0 0.918848 0.197487 -1.112843 21 1 0 0.563521 -0.607108 -1.761576 22 6 0 0.422484 1.516322 -1.080753 23 1 0 -0.380424 1.918084 -1.703734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491367 0.000000 3 C 2.521227 2.712437 0.000000 4 C 1.522664 2.519857 1.490619 0.000000 5 H 1.122434 2.153837 3.296809 2.177883 0.000000 6 H 1.126029 2.122062 3.257477 2.170640 1.799685 7 H 2.179051 3.289156 2.151621 1.122402 2.289366 8 H 2.168927 3.262169 2.120063 1.126183 2.896267 9 H 3.511022 3.804449 1.102826 2.208513 4.176124 10 H 2.211029 1.102475 3.803960 3.510229 2.495194 11 C 2.890992 2.393175 1.390354 2.496245 3.836447 12 H 3.987619 3.394696 2.168686 3.475498 4.934482 13 C 2.494336 1.390833 2.391831 2.889739 3.391701 14 H 3.472749 2.169427 3.393500 3.986165 4.309992 15 O 4.679706 3.703437 3.736558 4.689639 4.989262 16 C 3.894462 2.823149 3.783326 4.322612 4.041731 17 O 4.617860 3.367019 4.857449 5.306678 4.712511 18 C 4.325715 3.755600 2.843264 3.910202 4.661430 19 O 5.310622 4.822394 3.381777 4.639356 5.718284 20 C 2.730725 2.162470 2.917941 3.094075 2.728747 21 H 2.664443 2.407093 3.609422 3.334329 2.232353 22 C 3.110927 2.915387 2.166232 2.739112 3.285772 23 H 3.374730 3.624443 2.396980 2.682804 3.380660 6 7 8 9 10 6 H 0.000000 7 H 2.905010 0.000000 8 H 2.259115 1.801387 0.000000 9 H 4.213489 2.492670 2.591962 0.000000 10 H 2.599812 4.168382 4.219549 4.887168 0.000000 11 C 3.469898 3.389015 2.987214 2.165789 3.393776 12 H 4.501846 4.307493 3.827605 2.505055 4.306927 13 C 2.979967 3.829993 3.475206 3.393980 2.165102 14 H 3.817687 4.928040 4.506752 4.307777 2.504580 15 O 5.651283 4.993485 5.667624 4.146844 4.090374 16 C 4.841315 4.641501 5.356470 4.482605 2.940929 17 O 5.428801 5.691534 6.297328 5.627638 3.092765 18 C 5.352906 4.062226 4.859115 2.984757 4.443012 19 O 6.292064 4.750097 5.452005 3.140688 5.580266 20 C 3.798970 3.251759 4.193378 3.669963 2.558794 21 H 3.669487 3.313918 4.407287 4.393038 2.502941 22 C 4.207090 2.733386 3.805937 2.565146 3.665120 23 H 4.446485 2.254573 3.681124 2.479347 4.411724 11 12 13 14 15 11 C 0.000000 12 H 1.100860 0.000000 13 C 1.397389 2.173744 0.000000 14 H 2.172714 2.512555 1.100880 0.000000 15 O 3.323414 3.467616 3.306764 3.442841 0.000000 16 C 3.414016 3.919987 2.898462 3.088732 1.409068 17 O 4.293074 4.736075 3.482969 3.336296 2.234920 18 C 2.881522 3.062629 3.379102 3.873789 1.409076 19 O 3.444424 3.275315 4.238948 4.661615 2.234742 20 C 3.051438 3.865754 2.709678 3.380257 2.360201 21 H 3.896596 4.817927 3.385873 4.068100 3.344890 22 C 2.697973 3.359911 3.041175 3.853935 2.360263 23 H 3.364875 4.030253 3.890713 4.809097 3.342214 16 17 18 19 20 16 C 0.000000 17 O 1.220595 0.000000 18 C 2.279595 3.407341 0.000000 19 O 3.407279 4.439340 1.220615 0.000000 20 C 1.489072 2.503357 2.330287 3.538994 0.000000 21 H 2.251717 2.933165 3.350003 4.537831 1.092924 22 C 2.330365 3.538951 1.489076 2.503504 1.409515 23 H 3.347616 4.534067 2.250651 2.933613 2.235556 21 22 23 21 H 0.000000 22 C 2.234361 0.000000 23 H 2.696474 1.092785 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 -2.398068 -0.791628 -0.494182 2 6 0 -1.284920 -1.354094 0.323566 3 6 0 -1.323828 1.357532 0.269824 4 6 0 -2.414171 0.730526 -0.530150 5 1 0 -2.354610 -1.198485 -1.539380 6 1 0 -3.364818 -1.160989 -0.050441 7 1 0 -2.368016 1.090229 -1.592350 8 1 0 -3.393075 1.097135 -0.111066 9 1 0 -1.193195 2.444779 0.139238 10 1 0 -1.120316 -2.440847 0.237991 11 6 0 -0.853122 0.730029 1.417762 12 1 0 -0.357700 1.310927 2.210862 13 6 0 -0.835815 -0.666960 1.446316 14 1 0 -0.330134 -1.200881 2.265555 15 8 0 2.158656 0.004343 0.214577 16 6 0 1.472666 -1.138769 -0.241698 17 8 0 1.959232 -2.216384 0.061371 18 6 0 1.463992 1.140807 -0.245191 19 8 0 1.938664 2.222909 0.060818 20 6 0 0.279761 -0.709413 -1.022701 21 1 0 -0.142634 -1.356926 -1.795224 22 6 0 0.278549 0.700076 -1.031213 23 1 0 -0.138184 1.339483 -1.813307 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2591010 0.8572747 0.6501786 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5811394227 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514590996279E-01 A.U. after 18 cycles Convg = 0.7769D-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 0.000508732 0.000107498 -0.000494973 2 6 -0.001810548 -0.002110135 -0.001134625 3 6 -0.002197474 0.001079728 -0.001336268 4 6 0.000053987 0.000020492 -0.000020789 5 1 0.000187926 0.000020800 -0.000009150 6 1 0.000111626 0.000077469 0.000154358 7 1 0.000115485 -0.000041121 -0.000027882 8 1 -0.000048943 0.000090372 -0.000075787 9 1 0.000401553 -0.000085423 0.000127049 10 1 0.000097487 0.000042013 0.000056427 11 6 0.001043641 0.000332717 0.001462189 12 1 0.000123271 -0.000325345 0.000221723 13 6 0.001631271 0.000315556 0.001501867 14 1 0.000025718 0.000285762 0.000008237 15 8 -0.000191827 -0.000044729 0.000175893 16 6 -0.000044087 0.000016023 0.000011924 17 8 -0.000057275 0.000051753 0.000002475 18 6 0.000118850 0.000088317 -0.000015454 19 8 0.000035308 -0.000084212 -0.000159589 20 6 -0.000308841 0.002083726 -0.000386581 21 1 0.000027881 -0.000146052 0.000336240 22 6 0.000340252 -0.001756547 -0.000523861 23 1 -0.000163993 -0.000018662 0.000126575 ------------------------------------------------------------------- Cartesian Forces: Max 0.002197474 RMS 0.000708218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002298878 RMS 0.000303198 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 26 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05159 -0.00099 0.00290 0.00569 0.00724 Eigenvalues --- 0.00807 0.01029 0.01425 0.01490 0.01858 Eigenvalues --- 0.01966 0.02023 0.02501 0.02686 0.02740 Eigenvalues --- 0.02940 0.02999 0.03166 0.03582 0.03724 Eigenvalues --- 0.03760 0.03828 0.04177 0.05542 0.05852 Eigenvalues --- 0.06309 0.06877 0.07148 0.07233 0.07294 Eigenvalues --- 0.08416 0.09483 0.09952 0.10385 0.10833 Eigenvalues --- 0.11291 0.11944 0.15124 0.16232 0.21182 Eigenvalues --- 0.25725 0.25946 0.26386 0.28775 0.29741 Eigenvalues --- 0.30671 0.31646 0.31904 0.32095 0.32250 Eigenvalues --- 0.32330 0.33152 0.34418 0.37010 0.38445 Eigenvalues --- 0.40351 0.40468 0.41090 0.45908 0.48451 Eigenvalues --- 0.55394 1.10526 1.11354 Eigenvectors required to have negative eigenvalues: R11 R7 R14 R15 D40 1 0.54238 0.43166 0.30004 0.22268 -0.15242 D20 D24 R17 D32 D33 1 0.15238 0.12506 0.12209 -0.11896 -0.11550 RFO step: Lambda0=1.438200189D-06 Lambda=-1.14107510D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06653362 RMS(Int)= 0.00235092 Iteration 2 RMS(Cart)= 0.00280866 RMS(Int)= 0.00087994 Iteration 3 RMS(Cart)= 0.00000368 RMS(Int)= 0.00087993 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81828 -0.00048 0.00000 -0.00772 -0.00763 2.81065 R2 2.87742 0.00027 0.00000 0.00538 0.00559 2.88300 R3 2.12109 -0.00002 0.00000 0.00060 0.00060 2.12169 R4 2.12789 -0.00001 0.00000 0.00041 0.00041 2.12830 R5 2.08337 -0.00027 0.00000 -0.00048 0.00054 2.08392 R6 2.62829 0.00207 0.00000 0.01836 0.01890 2.64720 R7 4.08648 0.00016 0.00000 -0.02264 -0.02395 4.06252 R8 2.81686 -0.00003 0.00000 -0.00705 -0.00697 2.80989 R9 2.08404 -0.00032 0.00000 -0.00199 -0.00066 2.08338 R10 2.62739 0.00230 0.00000 0.02063 0.02116 2.64855 R11 4.09358 0.00010 0.00000 0.00568 0.00362 4.09720 R12 2.12103 -0.00002 0.00000 -0.00072 -0.00072 2.12031 R13 2.12818 0.00000 0.00000 0.00114 0.00114 2.12931 R14 4.84742 0.00015 0.00000 -0.00858 -0.00789 4.83953 R15 4.83542 0.00031 0.00000 0.00200 0.00246 4.83788 R16 2.08032 -0.00005 0.00000 -0.00065 -0.00065 2.07967 R17 2.64068 0.00046 0.00000 0.00520 0.00633 2.64701 R18 2.08036 -0.00005 0.00000 -0.00103 -0.00103 2.07934 R19 2.66275 -0.00019 0.00000 -0.00113 -0.00097 2.66179 R20 2.66277 -0.00024 0.00000 -0.00044 -0.00038 2.66238 R21 2.30659 -0.00008 0.00000 -0.00054 -0.00054 2.30605 R22 2.81394 -0.00007 0.00000 0.00310 0.00315 2.81709 R23 2.30663 -0.00010 0.00000 0.00002 0.00002 2.30665 R24 2.81395 0.00005 0.00000 -0.00099 -0.00112 2.81283 R25 2.06533 -0.00010 0.00000 0.00122 0.00122 2.06655 R26 2.66360 -0.00109 0.00000 -0.01842 -0.01991 2.64369 R27 2.06506 0.00004 0.00000 -0.00084 -0.00084 2.06422 A1 1.97999 0.00032 0.00000 0.00965 0.00875 1.98873 A2 1.92302 -0.00019 0.00000 -0.00886 -0.00854 1.91448 A3 1.87656 -0.00017 0.00000 -0.00015 0.00009 1.87665 A4 1.91853 -0.00006 0.00000 -0.00074 -0.00095 1.91758 A5 1.90513 -0.00004 0.00000 -0.00445 -0.00367 1.90146 A6 1.85595 0.00014 0.00000 0.00429 0.00414 1.86009 A7 2.02712 0.00015 0.00000 0.00779 0.00798 2.03509 A8 2.09130 0.00027 0.00000 0.01134 0.01087 2.10217 A9 1.65717 -0.00062 0.00000 -0.00944 -0.01015 1.64702 A10 2.09607 -0.00033 0.00000 -0.01657 -0.01611 2.07996 A11 1.69273 0.00021 0.00000 -0.00938 -0.00980 1.68293 A12 2.02393 0.00026 0.00000 0.02696 0.02645 2.05038 A13 2.09543 0.00007 0.00000 -0.00802 -0.00820 2.08723 A14 1.66201 -0.00059 0.00000 -0.02596 -0.02618 1.63583 A15 2.09742 -0.00025 0.00000 -0.01565 -0.01471 2.08270 A16 1.67948 0.00024 0.00000 0.02373 0.02262 1.70210 A17 1.98240 0.00009 0.00000 -0.00270 -0.00382 1.97859 A18 1.92015 -0.00010 0.00000 0.00096 0.00087 1.92102 A19 1.90268 0.00007 0.00000 -0.00134 -0.00058 1.90210 A20 1.92091 -0.00006 0.00000 0.00457 0.00493 1.92584 A21 1.87462 -0.00002 0.00000 0.00034 0.00066 1.87528 A22 1.85833 0.00001 0.00000 -0.00189 -0.00206 1.85627 A23 2.10485 0.00051 0.00000 0.01654 0.01678 2.12163 A24 2.06265 -0.00022 0.00000 0.00091 0.00048 2.06313 A25 2.10277 -0.00030 0.00000 -0.01691 -0.01682 2.08595 A26 2.06395 -0.00038 0.00000 -0.00408 -0.00454 2.05941 A27 2.10533 0.00047 0.00000 0.01769 0.01785 2.12318 A28 2.10105 -0.00009 0.00000 -0.01592 -0.01580 2.08525 A29 1.88456 -0.00019 0.00000 -0.00266 -0.00295 1.88160 A30 2.02835 -0.00002 0.00000 0.00113 0.00126 2.02961 A31 1.90279 0.00002 0.00000 -0.00041 -0.00066 1.90213 A32 2.35200 -0.00001 0.00000 -0.00071 -0.00059 2.35141 A33 2.02806 0.00000 0.00000 0.00163 0.00191 2.02996 A34 1.90285 -0.00001 0.00000 -0.00149 -0.00203 1.90082 A35 2.35224 0.00001 0.00000 -0.00012 0.00015 2.35239 A36 1.73875 -0.00014 0.00000 0.04635 0.04754 1.78629 A37 1.55458 -0.00023 0.00000 -0.02051 -0.01958 1.53500 A38 1.87680 0.00031 0.00000 -0.00381 -0.00639 1.87041 A39 1.55561 -0.00014 0.00000 0.06819 0.06927 1.62489 A40 1.30352 -0.00014 0.00000 -0.04840 -0.04696 1.25656 A41 2.31740 0.00021 0.00000 -0.00343 -0.00780 2.30961 A42 2.10542 -0.00004 0.00000 -0.01808 -0.01834 2.08708 A43 1.86731 0.00009 0.00000 0.00016 0.00013 1.86744 A44 2.19919 -0.00003 0.00000 0.00877 0.00920 2.20839 A45 1.75383 -0.00008 0.00000 -0.03472 -0.03393 1.71990 A46 1.87602 0.00023 0.00000 0.01615 0.01452 1.89054 A47 1.54096 -0.00014 0.00000 -0.02120 -0.02091 1.52006 A48 1.58539 -0.00014 0.00000 -0.07621 -0.07451 1.51087 A49 2.31567 0.00014 0.00000 0.01779 0.01257 2.32824 A50 1.27635 0.00000 0.00000 0.01787 0.01948 1.29584 A51 1.86722 0.00008 0.00000 0.00460 0.00480 1.87201 A52 2.10388 -0.00002 0.00000 0.00356 0.00250 2.10638 A53 2.20155 -0.00007 0.00000 0.01110 0.01134 2.21289 D1 -2.95871 0.00014 0.00000 -0.06670 -0.06571 -3.02442 D2 0.57196 -0.00003 0.00000 -0.06980 -0.06958 0.50238 D3 -1.19036 0.00004 0.00000 -0.05541 -0.05402 -1.24438 D4 -0.79940 0.00014 0.00000 -0.06740 -0.06715 -0.86655 D5 2.73127 -0.00003 0.00000 -0.07050 -0.07102 2.66025 D6 0.96894 0.00005 0.00000 -0.05611 -0.05546 0.91348 D7 1.21622 0.00011 0.00000 -0.06705 -0.06665 1.14956 D8 -1.53630 -0.00006 0.00000 -0.07014 -0.07052 -1.60682 D9 2.98456 0.00001 0.00000 -0.05576 -0.05496 2.92960 D10 -0.01052 0.00006 0.00000 0.08331 0.08331 0.07279 D11 2.15147 -0.00003 0.00000 0.08808 0.08766 2.23914 D12 -2.09998 -0.00003 0.00000 0.08556 0.08533 -2.01465 D13 -2.17227 0.00013 0.00000 0.08846 0.08887 -2.08340 D14 -0.01028 0.00003 0.00000 0.09323 0.09323 0.08295 D15 2.02145 0.00004 0.00000 0.09071 0.09090 2.11235 D16 2.08156 0.00002 0.00000 0.08627 0.08653 2.16809 D17 -2.03964 -0.00007 0.00000 0.09104 0.09088 -1.94875 D18 -0.00790 -0.00007 0.00000 0.08852 0.08855 0.08065 D19 -0.59486 0.00024 0.00000 0.02714 0.02710 -0.56776 D20 2.71763 0.00030 0.00000 0.04400 0.04460 2.76223 D21 2.95126 -0.00005 0.00000 0.01816 0.01755 2.96881 D22 -0.01944 0.00000 0.00000 0.03502 0.03505 0.01561 D23 1.14719 -0.00030 0.00000 0.01293 0.01154 1.15874 D24 -1.82350 -0.00025 0.00000 0.02980 0.02904 -1.79446 D25 3.07170 0.00009 0.00000 -0.07312 -0.07307 2.99863 D26 -1.10073 0.00000 0.00000 -0.09155 -0.09195 -1.19267 D27 1.12795 -0.00005 0.00000 -0.09093 -0.09079 1.03716 D28 0.96162 -0.00010 0.00000 -0.08125 -0.08065 0.88097 D29 3.07237 -0.00019 0.00000 -0.09967 -0.09952 2.97285 D30 -0.98213 -0.00024 0.00000 -0.09905 -0.09837 -1.08050 D31 2.97037 -0.00016 0.00000 -0.06593 -0.06694 2.90343 D32 0.80879 -0.00005 0.00000 -0.06873 -0.06908 0.73971 D33 -1.20747 -0.00003 0.00000 -0.06906 -0.06959 -1.27706 D34 -0.55380 0.00000 0.00000 -0.06009 -0.06005 -0.61386 D35 -2.71538 0.00011 0.00000 -0.06289 -0.06220 -2.77758 D36 1.55154 0.00014 0.00000 -0.06323 -0.06270 1.48884 D37 1.19675 -0.00006 0.00000 -0.04956 -0.05082 1.14593 D38 -0.96483 0.00005 0.00000 -0.05237 -0.05296 -1.01779 D39 -2.98109 0.00007 0.00000 -0.05270 -0.05346 -3.03456 D40 -2.73015 -0.00024 0.00000 0.01551 0.01518 -2.71497 D41 0.58263 -0.00012 0.00000 0.01370 0.01395 0.59658 D42 0.01272 0.00004 0.00000 0.03098 0.03125 0.04397 D43 -2.95768 0.00016 0.00000 0.02917 0.03002 -2.92767 D44 1.81241 0.00029 0.00000 0.03330 0.03406 1.84648 D45 -1.15800 0.00041 0.00000 0.03149 0.03283 -1.12516 D46 -3.03379 -0.00008 0.00000 -0.09161 -0.09084 -3.12463 D47 -1.08423 0.00004 0.00000 -0.09565 -0.09515 -1.17938 D48 1.14163 -0.00003 0.00000 -0.08843 -0.08802 1.05361 D49 -0.92088 -0.00008 0.00000 -0.10045 -0.10041 -1.02129 D50 1.02869 0.00004 0.00000 -0.10448 -0.10472 0.92397 D51 -3.02864 -0.00003 0.00000 -0.09727 -0.09759 -3.12623 D52 0.00454 -0.00011 0.00000 0.00272 0.00263 0.00716 D53 2.97566 -0.00010 0.00000 -0.01069 -0.01108 2.96458 D54 -2.96609 -0.00007 0.00000 -0.00249 -0.00196 -2.96805 D55 0.00504 -0.00007 0.00000 -0.01591 -0.01567 -0.01063 D56 3.12737 -0.00015 0.00000 -0.01640 -0.01523 3.11214 D57 -0.00594 -0.00013 0.00000 -0.01741 -0.01658 -0.02253 D58 -3.13398 0.00016 0.00000 0.03350 0.03219 -3.10179 D59 0.00055 0.00016 0.00000 0.03639 0.03536 0.03591 D60 -1.94192 -0.00026 0.00000 -0.02335 -0.02198 -1.96390 D61 -2.34476 -0.00014 0.00000 -0.03376 -0.03258 -2.37734 D62 2.68910 0.00010 0.00000 -0.02333 -0.02282 2.66627 D63 0.00928 0.00005 0.00000 -0.00907 -0.00950 -0.00022 D64 1.21013 -0.00023 0.00000 -0.02464 -0.02369 1.18644 D65 0.80729 -0.00011 0.00000 -0.03505 -0.03429 0.77300 D66 -0.44203 0.00013 0.00000 -0.02462 -0.02454 -0.46657 D67 -3.12185 0.00008 0.00000 -0.01036 -0.01122 -3.13307 D68 1.96165 0.00013 0.00000 -0.03702 -0.03788 1.92377 D69 2.37032 -0.00001 0.00000 -0.05544 -0.05745 2.31287 D70 0.00529 -0.00012 0.00000 -0.04214 -0.04158 -0.03629 D71 -2.67667 -0.00009 0.00000 -0.08232 -0.08244 -2.75911 D72 -1.18886 0.00012 0.00000 -0.03336 -0.03387 -1.22273 D73 -0.78019 -0.00001 0.00000 -0.05178 -0.05344 -0.83363 D74 3.13796 -0.00013 0.00000 -0.03847 -0.03757 3.10039 D75 0.45600 -0.00010 0.00000 -0.07865 -0.07843 0.37758 D76 -0.02525 0.00002 0.00000 0.11147 0.11152 0.08626 D77 -0.03217 0.00009 0.00000 0.17888 0.17945 0.14728 D78 1.84580 0.00005 0.00000 0.08098 0.08126 1.92705 D79 -1.78860 0.00004 0.00000 0.12134 0.12217 -1.66643 D80 -0.04475 0.00001 0.00000 0.15961 0.15916 0.11441 D81 -0.05167 0.00009 0.00000 0.22702 0.22710 0.17543 D82 1.82630 0.00005 0.00000 0.12912 0.12890 1.95520 D83 -1.80809 0.00004 0.00000 0.16949 0.16981 -1.63828 D84 -1.87967 0.00000 0.00000 0.06077 0.06047 -1.81920 D85 -1.88659 0.00008 0.00000 0.12819 0.12841 -1.75818 D86 -0.00862 0.00004 0.00000 0.03028 0.03021 0.02159 D87 2.64017 0.00003 0.00000 0.07065 0.07112 2.71130 D88 1.75563 -0.00005 0.00000 0.08539 0.08468 1.84031 D89 1.74871 0.00003 0.00000 0.15280 0.15261 1.90133 D90 -2.65650 -0.00001 0.00000 0.05490 0.05442 -2.60208 D91 -0.00771 -0.00003 0.00000 0.09527 0.09533 0.08762 Item Value Threshold Converged? Maximum Force 0.002299 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.309778 0.001800 NO RMS Displacement 0.067117 0.001200 NO Predicted change in Energy=-6.234686D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.332519 -0.729512 0.064740 2 6 0 0.056819 -0.877099 0.574748 3 6 0 -0.874426 1.678573 0.638357 4 6 0 -1.875880 0.693460 0.150911 5 1 0 -1.387248 -1.095342 -0.995328 6 1 0 -1.991470 -1.410053 0.673902 7 1 0 -2.282670 1.011202 -0.845329 8 1 0 -2.744351 0.711330 0.868602 9 1 0 -1.109681 2.748194 0.511771 10 1 0 0.534519 -1.860280 0.429001 11 6 0 0.062858 1.291602 1.605879 12 1 0 0.540600 2.026446 2.271385 13 6 0 0.539430 -0.025245 1.576631 14 1 0 1.392461 -0.306567 2.212192 15 8 0 2.646294 1.664336 -0.407412 16 6 0 2.368307 0.303379 -0.640976 17 8 0 3.290315 -0.475327 -0.460223 18 6 0 1.481694 2.399227 -0.705012 19 8 0 1.564734 3.612129 -0.595915 20 6 0 0.949995 0.166351 -1.079055 21 1 0 0.660336 -0.674645 -1.715232 22 6 0 0.402164 1.453444 -1.099599 23 1 0 -0.446130 1.793876 -1.697684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487330 0.000000 3 C 2.517491 2.720794 0.000000 4 C 1.525621 2.526187 1.486930 0.000000 5 H 1.122751 2.144317 3.259834 2.180009 0.000000 6 H 1.126246 2.118810 3.284610 2.170634 1.802902 7 H 2.181995 3.324983 2.151711 1.122022 2.293863 8 H 2.171518 3.233575 2.117827 1.126783 2.929168 9 H 3.513393 3.808863 1.102478 2.222433 4.137772 10 H 2.212952 1.102762 3.814765 3.522634 2.511381 11 C 2.899498 2.401361 1.401551 2.496680 3.816620 12 H 3.996643 3.397528 2.188627 3.480321 4.912592 13 C 2.507190 1.400835 2.404650 2.895331 3.387059 14 H 3.495133 2.188761 3.399487 3.991365 4.317075 15 O 4.667375 3.758844 3.672779 4.658796 4.922492 16 C 3.906535 2.866094 3.747421 4.335017 4.023206 17 O 4.659484 3.418784 4.815727 5.331897 4.748722 18 C 4.278005 3.795045 2.806294 3.862066 4.530687 19 O 5.261216 4.878261 3.348368 4.573204 5.570818 20 C 2.705681 2.149795 2.926573 3.126697 2.657365 21 H 2.672598 2.376811 3.665039 3.433161 2.210848 22 C 3.021607 2.890351 2.168146 2.707552 3.115955 23 H 3.203017 3.542741 2.377777 2.583100 3.118748 6 7 8 9 10 6 H 0.000000 7 H 2.873211 0.000000 8 H 2.259426 1.800176 0.000000 9 H 4.253805 2.496951 2.635960 0.000000 10 H 2.577460 4.219702 4.190157 4.893698 0.000000 11 C 3.519629 3.404196 2.959851 2.166467 3.397333 12 H 4.557725 4.326139 3.806341 2.518052 4.301285 13 C 3.022924 3.860617 3.439051 3.397861 2.164355 14 H 3.877501 4.958986 4.467054 4.299269 2.515922 15 O 5.668330 4.991297 5.620986 4.015843 4.193101 16 C 4.865430 4.708966 5.346450 4.404810 3.031345 17 O 5.482445 5.780678 6.292148 5.540382 3.209864 18 C 5.336187 4.014566 4.815051 2.884019 4.508495 19 O 6.283417 4.650757 5.397004 3.020902 5.662072 20 C 3.769632 3.349407 4.211718 3.665911 2.560096 21 H 3.644291 3.501442 4.493219 4.450655 2.453426 22 C 4.132119 2.732868 3.784852 2.560970 3.651699 23 H 4.275238 2.170707 3.611032 2.496541 4.340199 11 12 13 14 15 11 C 0.000000 12 H 1.100513 0.000000 13 C 1.400737 2.166130 0.000000 14 H 2.165549 2.484375 1.100337 0.000000 15 O 3.296425 3.426518 3.351117 3.509826 0.000000 16 C 3.367498 3.845948 2.893193 3.076504 1.408556 17 O 4.219870 4.613185 3.452349 3.282093 2.235108 18 C 2.929189 3.143813 3.460032 3.979870 1.408873 19 O 3.533889 3.432877 4.359093 4.824036 2.235891 20 C 3.043366 3.853959 2.694057 3.354361 2.360612 21 H 3.905495 4.816985 3.357484 4.012001 3.335454 22 C 2.731471 3.422138 3.060649 3.878954 2.357905 23 H 3.380071 4.096490 3.873199 4.804104 3.353307 16 17 18 19 20 16 C 0.000000 17 O 1.220309 0.000000 18 C 2.276568 3.405010 0.000000 19 O 3.405230 4.438845 1.220627 0.000000 20 C 1.490738 2.504357 2.325585 3.533371 0.000000 21 H 2.242259 2.920885 3.338242 4.521862 1.093572 22 C 2.323511 3.531342 1.488486 2.503036 1.398981 23 H 3.355484 4.543305 2.251300 2.926348 2.231749 21 22 23 21 H 0.000000 22 C 2.230340 0.000000 23 H 2.705212 1.092338 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 -2.386192 -0.699847 -0.595397 2 6 0 -1.337702 -1.376101 0.214234 3 6 0 -1.275869 1.339046 0.378183 4 6 0 -2.387876 0.819874 -0.461377 5 1 0 -2.274860 -0.987604 -1.674920 6 1 0 -3.384353 -1.097772 -0.258113 7 1 0 -2.364818 1.295945 -1.477132 8 1 0 -3.353963 1.144355 0.019279 9 1 0 -1.069994 2.421354 0.337159 10 1 0 -1.221555 -2.462345 0.063678 11 6 0 -0.841908 0.599186 1.486620 12 1 0 -0.335699 1.079696 2.337497 13 6 0 -0.877652 -0.798699 1.404738 14 1 0 -0.390273 -1.399526 2.187177 15 8 0 2.150381 0.024605 0.228656 16 6 0 1.480974 -1.123053 -0.239111 17 8 0 1.977344 -2.197311 0.058783 18 6 0 1.453750 1.153340 -0.246301 19 8 0 1.930380 2.241223 0.035239 20 6 0 0.285428 -0.701259 -1.023367 21 1 0 -0.098673 -1.351931 -1.813931 22 6 0 0.260569 0.697443 -1.010544 23 1 0 -0.211782 1.350115 -1.748179 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2545576 0.8581134 0.6518112 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6241750557 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.507323957646E-01 A.U. after 15 cycles Convg = 0.5999D-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 -0.002660334 0.000354268 0.000416108 2 6 0.006700198 0.005342313 0.008399002 3 6 0.009370977 -0.001619662 0.008559668 4 6 -0.000934395 -0.002209402 0.000960890 5 1 -0.000677285 -0.000133562 0.000002127 6 1 -0.000202442 0.000167937 -0.000207830 7 1 -0.000102871 -0.000283394 -0.000134556 8 1 0.000088687 -0.000067720 -0.000140991 9 1 -0.001246786 -0.000760726 -0.000116733 10 1 -0.000542842 0.000141532 -0.000695948 11 6 -0.004195368 -0.002772688 -0.006330517 12 1 -0.001124338 0.001023736 -0.001100846 13 6 -0.005690093 0.001635865 -0.006748518 14 1 -0.000825106 -0.001977413 -0.000410722 15 8 0.000782090 -0.000000835 -0.000875453 16 6 0.000917351 -0.000270869 0.000992620 17 8 0.000161865 -0.000073419 -0.000001569 18 6 -0.000488157 0.000674302 0.001227663 19 8 0.000026552 -0.000086259 0.000066446 20 6 0.003707962 -0.009158933 -0.001390335 21 1 -0.000600287 -0.000146536 -0.000345350 22 6 -0.003479327 0.010022123 0.000117044 23 1 0.001013950 0.000199342 -0.002242200 ------------------------------------------------------------------- Cartesian Forces: Max 0.010022123 RMS 0.003193984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009727639 RMS 0.001404607 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05180 -0.00245 0.00240 0.00568 0.00721 Eigenvalues --- 0.00815 0.01048 0.01351 0.01461 0.01859 Eigenvalues --- 0.01933 0.02006 0.02531 0.02691 0.02754 Eigenvalues --- 0.02933 0.02983 0.03152 0.03581 0.03732 Eigenvalues --- 0.03761 0.03818 0.04178 0.05605 0.05857 Eigenvalues --- 0.06319 0.06863 0.07139 0.07235 0.07300 Eigenvalues --- 0.08394 0.09663 0.09939 0.10365 0.10816 Eigenvalues --- 0.11289 0.11934 0.15124 0.16198 0.21215 Eigenvalues --- 0.25768 0.25945 0.26356 0.28783 0.29985 Eigenvalues --- 0.30651 0.31651 0.31905 0.32089 0.32250 Eigenvalues --- 0.32330 0.33155 0.34628 0.37014 0.38611 Eigenvalues --- 0.40374 0.40471 0.41056 0.46249 0.48455 Eigenvalues --- 0.55408 1.10526 1.11355 Eigenvectors required to have negative eigenvalues: R11 R7 R14 R15 D40 1 0.54634 0.43116 0.30412 0.22243 -0.14369 D20 R17 D32 D33 D24 1 0.14171 0.12187 -0.11825 -0.11422 0.11320 RFO step: Lambda0=7.663416201D-06 Lambda=-3.11113038D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06352736 RMS(Int)= 0.00288877 Iteration 2 RMS(Cart)= 0.00336799 RMS(Int)= 0.00071875 Iteration 3 RMS(Cart)= 0.00000403 RMS(Int)= 0.00071874 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81065 0.00219 0.00000 0.01611 0.01598 2.82663 R2 2.88300 -0.00174 0.00000 -0.01024 -0.01037 2.87264 R3 2.12169 0.00007 0.00000 0.00221 0.00221 2.12390 R4 2.12830 -0.00010 0.00000 -0.00316 -0.00316 2.12513 R5 2.08392 0.00055 0.00000 0.00149 0.00145 2.08537 R6 2.64720 -0.00851 0.00000 -0.04087 -0.04087 2.60633 R7 4.06252 0.00099 0.00000 0.02112 0.02118 4.08370 R8 2.80989 0.00179 0.00000 0.01821 0.01799 2.82788 R9 2.08338 0.00042 0.00000 -0.00027 -0.00029 2.08309 R10 2.64855 -0.00973 0.00000 -0.05052 -0.05047 2.59808 R11 4.09720 0.00128 0.00000 0.03370 0.03206 4.12927 R12 2.12031 0.00008 0.00000 -0.00090 -0.00090 2.11941 R13 2.12931 -0.00016 0.00000 0.00001 0.00001 2.12932 R14 4.83953 -0.00048 0.00000 -0.00823 -0.00727 4.83226 R15 4.83788 -0.00071 0.00000 0.01817 0.01865 4.85653 R16 2.07967 -0.00047 0.00000 0.00272 0.00272 2.08239 R17 2.64701 -0.00261 0.00000 -0.01660 -0.01653 2.63048 R18 2.07934 -0.00037 0.00000 0.00490 0.00490 2.08424 R19 2.66179 0.00102 0.00000 -0.00013 0.00012 2.66191 R20 2.66238 0.00142 0.00000 0.00248 0.00278 2.66517 R21 2.30605 0.00017 0.00000 0.00045 0.00045 2.30650 R22 2.81709 0.00098 0.00000 -0.00366 -0.00379 2.81330 R23 2.30665 -0.00008 0.00000 -0.00002 -0.00002 2.30663 R24 2.81283 0.00029 0.00000 -0.00467 -0.00474 2.80810 R25 2.06655 0.00047 0.00000 -0.00151 -0.00151 2.06504 R26 2.64369 0.00708 0.00000 0.04952 0.04940 2.69309 R27 2.06422 0.00050 0.00000 -0.00019 -0.00019 2.06403 A1 1.98873 -0.00124 0.00000 -0.01734 -0.02102 1.96771 A2 1.91448 0.00075 0.00000 -0.00408 -0.00358 1.91091 A3 1.87665 0.00055 0.00000 0.02080 0.02254 1.89919 A4 1.91758 0.00045 0.00000 0.00380 0.00481 1.92239 A5 1.90146 -0.00010 0.00000 0.00711 0.00826 1.90972 A6 1.86009 -0.00036 0.00000 -0.00948 -0.01003 1.85006 A7 2.03509 -0.00066 0.00000 -0.03452 -0.03398 2.00111 A8 2.10217 -0.00125 0.00000 0.00889 0.00807 2.11025 A9 1.64702 0.00255 0.00000 0.00486 0.00392 1.65093 A10 2.07996 0.00171 0.00000 0.03092 0.03123 2.11119 A11 1.68293 -0.00095 0.00000 -0.01782 -0.01728 1.66565 A12 2.05038 -0.00083 0.00000 -0.03159 -0.03067 2.01971 A13 2.08723 -0.00100 0.00000 -0.02372 -0.02461 2.06262 A14 1.63583 0.00223 0.00000 0.07401 0.07346 1.70928 A15 2.08270 0.00158 0.00000 0.04287 0.04237 2.12507 A16 1.70210 -0.00051 0.00000 -0.01979 -0.01901 1.68309 A17 1.97859 -0.00011 0.00000 -0.00073 -0.00501 1.97358 A18 1.92102 0.00004 0.00000 0.00368 0.00429 1.92531 A19 1.90210 -0.00023 0.00000 0.00344 0.00525 1.90735 A20 1.92584 0.00032 0.00000 0.00645 0.00842 1.93427 A21 1.87528 -0.00001 0.00000 -0.01601 -0.01537 1.85991 A22 1.85627 -0.00002 0.00000 0.00290 0.00228 1.85854 A23 2.12163 -0.00251 0.00000 -0.02798 -0.02799 2.09365 A24 2.06313 0.00131 0.00000 -0.00067 -0.00163 2.06150 A25 2.08595 0.00127 0.00000 0.02160 0.02154 2.10749 A26 2.05941 0.00194 0.00000 0.01419 0.01318 2.07259 A27 2.12318 -0.00293 0.00000 -0.04951 -0.04933 2.07385 A28 2.08525 0.00108 0.00000 0.02695 0.02666 2.11191 A29 1.88160 0.00153 0.00000 0.00727 0.00746 1.88906 A30 2.02961 0.00008 0.00000 -0.00335 -0.00320 2.02641 A31 1.90213 -0.00024 0.00000 0.00243 0.00213 1.90427 A32 2.35141 0.00016 0.00000 0.00088 0.00103 2.35244 A33 2.02996 0.00000 0.00000 -0.00535 -0.00528 2.02468 A34 1.90082 -0.00012 0.00000 0.00280 0.00258 1.90340 A35 2.35239 0.00012 0.00000 0.00248 0.00254 2.35493 A36 1.78629 0.00052 0.00000 0.01448 0.01446 1.80075 A37 1.53500 0.00063 0.00000 -0.00984 -0.00971 1.52528 A38 1.87041 -0.00123 0.00000 -0.00050 -0.00075 1.86966 A39 1.62489 0.00077 0.00000 0.02862 0.02890 1.65378 A40 1.25656 0.00025 0.00000 -0.01621 -0.01614 1.24042 A41 2.30961 -0.00096 0.00000 -0.00286 -0.00359 2.30602 A42 2.08708 0.00032 0.00000 0.01557 0.01569 2.10276 A43 1.86744 -0.00064 0.00000 -0.00571 -0.00548 1.86197 A44 2.20839 0.00040 0.00000 -0.01024 -0.01060 2.19779 A45 1.71990 0.00041 0.00000 0.00522 0.00520 1.72510 A46 1.89054 -0.00171 0.00000 -0.02476 -0.02522 1.86532 A47 1.52006 0.00131 0.00000 0.03178 0.03159 1.55164 A48 1.51087 0.00082 0.00000 0.02205 0.02257 1.53344 A49 2.32824 -0.00147 0.00000 -0.02049 -0.02160 2.30664 A50 1.29584 0.00071 0.00000 0.02072 0.02076 1.31659 A51 1.87201 -0.00051 0.00000 -0.00676 -0.00668 1.86534 A52 2.10638 0.00017 0.00000 0.02309 0.02293 2.12931 A53 2.21289 0.00032 0.00000 -0.02143 -0.02139 2.19150 D1 -3.02442 -0.00051 0.00000 -0.09269 -0.09237 -3.11679 D2 0.50238 -0.00033 0.00000 -0.11398 -0.11386 0.38852 D3 -1.24438 -0.00054 0.00000 -0.09764 -0.09739 -1.34177 D4 -0.86655 -0.00025 0.00000 -0.10343 -0.10371 -0.97027 D5 2.66025 -0.00006 0.00000 -0.12472 -0.12521 2.53504 D6 0.91348 -0.00028 0.00000 -0.10838 -0.10873 0.80475 D7 1.14956 0.00002 0.00000 -0.10538 -0.10512 1.04444 D8 -1.60682 0.00020 0.00000 -0.12668 -0.12662 -1.73343 D9 2.92960 -0.00001 0.00000 -0.11034 -0.11014 2.81946 D10 0.07279 -0.00005 0.00000 0.16121 0.16006 0.23285 D11 2.23914 0.00033 0.00000 0.17198 0.17076 2.40989 D12 -2.01465 0.00019 0.00000 0.17953 0.17902 -1.83562 D13 -2.08340 -0.00047 0.00000 0.17627 0.17615 -1.90725 D14 0.08295 -0.00010 0.00000 0.18703 0.18684 0.26979 D15 2.11235 -0.00024 0.00000 0.19459 0.19511 2.30746 D16 2.16809 -0.00024 0.00000 0.18145 0.18074 2.34883 D17 -1.94875 0.00014 0.00000 0.19221 0.19144 -1.75731 D18 0.08065 0.00000 0.00000 0.19977 0.19970 0.28035 D19 -0.56776 -0.00065 0.00000 -0.00253 -0.00147 -0.56923 D20 2.76223 -0.00136 0.00000 0.04512 0.04521 2.80744 D21 2.96881 0.00007 0.00000 -0.01003 -0.00984 2.95897 D22 0.01561 -0.00064 0.00000 0.03763 0.03684 0.05246 D23 1.15874 0.00152 0.00000 -0.00590 -0.00592 1.15282 D24 -1.79446 0.00080 0.00000 0.04176 0.04077 -1.75369 D25 2.99863 -0.00072 0.00000 -0.00327 -0.00427 2.99435 D26 -1.19267 -0.00020 0.00000 0.01167 0.01078 -1.18190 D27 1.03716 0.00021 0.00000 -0.00290 -0.00409 1.03307 D28 0.88097 0.00025 0.00000 -0.01037 -0.01047 0.87050 D29 2.97285 0.00077 0.00000 0.00456 0.00459 2.97744 D30 -1.08050 0.00118 0.00000 -0.01001 -0.01028 -1.09078 D31 2.90343 0.00049 0.00000 -0.09818 -0.09968 2.80374 D32 0.73971 0.00026 0.00000 -0.10745 -0.10813 0.63158 D33 -1.27706 0.00013 0.00000 -0.10531 -0.10656 -1.38362 D34 -0.61386 0.00008 0.00000 -0.12447 -0.12457 -0.73842 D35 -2.77758 -0.00014 0.00000 -0.13374 -0.13302 -2.91059 D36 1.48884 -0.00028 0.00000 -0.13160 -0.13144 1.35740 D37 1.14593 0.00064 0.00000 -0.10793 -0.10910 1.03682 D38 -1.01779 0.00041 0.00000 -0.11721 -0.11755 -1.13534 D39 -3.03456 0.00027 0.00000 -0.11506 -0.11598 3.13265 D40 -2.71497 0.00097 0.00000 -0.02940 -0.02956 -2.74452 D41 0.59658 0.00040 0.00000 0.01606 0.01523 0.61181 D42 0.04397 0.00003 0.00000 -0.07253 -0.07284 -0.02887 D43 -2.92767 -0.00055 0.00000 -0.02708 -0.02805 -2.95572 D44 1.84648 -0.00112 0.00000 -0.09906 -0.09839 1.74808 D45 -1.12516 -0.00170 0.00000 -0.05361 -0.05361 -1.17877 D46 -3.12463 0.00085 0.00000 0.02717 0.02818 -3.09646 D47 -1.17938 -0.00003 0.00000 0.01473 0.01577 -1.16361 D48 1.05361 0.00048 0.00000 -0.00094 -0.00032 1.05330 D49 -1.02129 0.00018 0.00000 0.01412 0.01409 -1.00720 D50 0.92397 -0.00070 0.00000 0.00167 0.00168 0.92565 D51 -3.12623 -0.00019 0.00000 -0.01399 -0.01440 -3.14063 D52 0.00716 0.00012 0.00000 0.04354 0.04348 0.05065 D53 2.96458 0.00037 0.00000 -0.01155 -0.01273 2.95185 D54 -2.96805 -0.00006 0.00000 0.09296 0.09362 -2.87443 D55 -0.01063 0.00018 0.00000 0.03787 0.03741 0.02677 D56 3.11214 0.00086 0.00000 -0.00898 -0.00885 3.10329 D57 -0.02253 0.00080 0.00000 -0.00499 -0.00492 -0.02744 D58 -3.10179 -0.00086 0.00000 0.01460 0.01427 -3.08752 D59 0.03591 -0.00088 0.00000 0.00153 0.00131 0.03722 D60 -1.96390 0.00099 0.00000 0.00350 0.00372 -1.96018 D61 -2.37734 0.00055 0.00000 -0.00182 -0.00149 -2.37883 D62 2.66627 -0.00015 0.00000 0.00246 0.00228 2.66855 D63 -0.00022 -0.00039 0.00000 0.00697 0.00696 0.00674 D64 1.18644 0.00092 0.00000 0.00856 0.00872 1.19516 D65 0.77300 0.00049 0.00000 0.00325 0.00351 0.77651 D66 -0.46657 -0.00021 0.00000 0.00752 0.00728 -0.45930 D67 -3.13307 -0.00045 0.00000 0.01203 0.01196 -3.12111 D68 1.92377 -0.00115 0.00000 -0.02356 -0.02380 1.89997 D69 2.31287 -0.00068 0.00000 -0.01189 -0.01266 2.30021 D70 -0.03629 0.00070 0.00000 0.00323 0.00342 -0.03287 D71 -2.75911 0.00066 0.00000 0.02077 0.02110 -2.73801 D72 -1.22273 -0.00118 0.00000 -0.04010 -0.04028 -1.26301 D73 -0.83363 -0.00071 0.00000 -0.02843 -0.02914 -0.86277 D74 3.10039 0.00067 0.00000 -0.01331 -0.01306 3.08734 D75 0.37758 0.00063 0.00000 0.00423 0.00462 0.38219 D76 0.08626 0.00007 0.00000 0.01495 0.01467 0.10093 D77 0.14728 -0.00031 0.00000 -0.00713 -0.00738 0.13989 D78 1.92705 -0.00039 0.00000 0.00770 0.00755 1.93461 D79 -1.66643 -0.00042 0.00000 0.00300 0.00307 -1.66336 D80 0.11441 0.00012 0.00000 0.03633 0.03633 0.15074 D81 0.17543 -0.00026 0.00000 0.01426 0.01428 0.18971 D82 1.95520 -0.00034 0.00000 0.02908 0.02921 1.98442 D83 -1.63828 -0.00037 0.00000 0.02438 0.02473 -1.61355 D84 -1.81920 0.00029 0.00000 0.00125 0.00101 -1.81819 D85 -1.75818 -0.00009 0.00000 -0.02082 -0.02104 -1.77923 D86 0.02159 -0.00017 0.00000 -0.00600 -0.00611 0.01549 D87 2.71130 -0.00020 0.00000 -0.01070 -0.01059 2.70071 D88 1.84031 0.00009 0.00000 -0.00311 -0.00340 1.83691 D89 1.90133 -0.00029 0.00000 -0.02518 -0.02545 1.87587 D90 -2.60208 -0.00037 0.00000 -0.01036 -0.01052 -2.61260 D91 0.08762 -0.00040 0.00000 -0.01506 -0.01500 0.07262 Item Value Threshold Converged? Maximum Force 0.009728 0.000450 NO RMS Force 0.001405 0.000300 NO Maximum Displacement 0.346844 0.001800 NO RMS Displacement 0.063382 0.001200 NO Predicted change in Energy=-2.348851D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.348767 -0.725104 0.033934 2 6 0 0.033882 -0.871276 0.585565 3 6 0 -0.875315 1.674955 0.624774 4 6 0 -1.912936 0.673451 0.225149 5 1 0 -1.347900 -0.996356 -1.056762 6 1 0 -2.021411 -1.471824 0.538533 7 1 0 -2.452150 1.005660 -0.700458 8 1 0 -2.678071 0.656181 1.052144 9 1 0 -1.140615 2.731624 0.456900 10 1 0 0.483889 -1.868554 0.441644 11 6 0 0.057991 1.303539 1.563490 12 1 0 0.582300 2.073156 2.152629 13 6 0 0.501475 -0.015913 1.561230 14 1 0 1.369912 -0.324395 2.167127 15 8 0 2.661528 1.671036 -0.374960 16 6 0 2.393174 0.306263 -0.597657 17 8 0 3.318293 -0.463273 -0.393441 18 6 0 1.505815 2.407984 -0.707087 19 8 0 1.602121 3.621784 -0.621564 20 6 0 0.986210 0.155449 -1.060291 21 1 0 0.697244 -0.689924 -1.689576 22 6 0 0.430657 1.466698 -1.114705 23 1 0 -0.401175 1.778317 -1.750263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495787 0.000000 3 C 2.516651 2.703973 0.000000 4 C 1.520134 2.511211 1.496452 0.000000 5 H 1.123920 2.149931 3.191677 2.179638 0.000000 6 H 1.124571 2.141751 3.350104 2.170756 1.795732 7 H 2.179984 3.370029 2.165780 1.121545 2.313955 8 H 2.170657 3.147302 2.114351 1.126787 2.991274 9 H 3.488725 3.791687 1.102323 2.210489 4.028893 10 H 2.198256 1.103531 3.799661 3.500490 2.522182 11 C 2.904118 2.384688 1.374845 2.464289 3.759224 12 H 4.006014 3.380257 2.148848 3.449718 4.842290 13 C 2.501796 1.379208 2.373086 2.844243 3.351916 14 H 3.478835 2.141354 3.378949 3.942596 4.269835 15 O 4.689472 3.780276 3.675424 4.720279 4.863677 16 C 3.932524 2.890133 3.748423 4.399366 3.987885 17 O 4.693895 3.451416 4.816132 5.388929 4.743156 18 C 4.302789 3.819828 2.825060 3.945317 4.455950 19 O 5.294606 4.909595 3.388390 4.665320 5.497203 20 C 2.724852 2.161003 2.934896 3.213368 2.602832 21 H 2.675422 2.376806 3.663579 3.512550 2.162630 22 C 3.047904 2.917957 2.185113 2.813695 3.038628 23 H 3.216894 3.558891 2.424106 2.721838 3.012647 6 7 8 9 10 6 H 0.000000 7 H 2.803313 0.000000 8 H 2.285476 1.801330 0.000000 9 H 4.295514 2.457347 2.650576 0.000000 10 H 2.538368 4.264484 4.092064 4.878615 0.000000 11 C 3.616226 3.393376 2.857724 2.168093 3.391474 12 H 4.685243 4.299714 3.721412 2.505497 4.298166 13 C 3.087158 3.857816 3.289437 3.385995 2.164731 14 H 3.933190 4.959863 4.311714 4.308930 2.479265 15 O 5.713314 5.167047 5.619420 4.033997 4.235287 16 C 4.892962 4.896620 5.344325 4.413857 3.074954 17 O 5.513455 5.962385 6.268913 5.550884 3.272006 18 C 5.389416 4.199053 4.865040 2.909159 4.544523 19 O 6.357724 4.825706 5.469565 3.078648 5.703040 20 C 3.774923 3.560148 4.259116 3.669051 2.569966 21 H 3.600962 3.711070 4.552118 4.437576 2.444747 22 C 4.169022 2.948683 3.875095 2.557123 3.680892 23 H 4.292688 2.430141 3.781128 2.515380 4.345970 11 12 13 14 15 11 C 0.000000 12 H 1.101951 0.000000 13 C 1.391989 2.172669 0.000000 14 H 2.176162 2.523646 1.102930 0.000000 15 O 3.266656 3.297514 3.355661 3.480262 0.000000 16 C 3.334395 3.737010 2.888445 3.014768 1.408622 17 O 4.192942 4.516813 3.457648 3.220556 2.233150 18 C 2.910586 3.023734 3.468319 3.968056 1.410345 19 O 3.540206 3.336830 4.382790 4.837670 2.233511 20 C 3.010635 3.763456 2.671462 3.285378 2.360800 21 H 3.868459 4.733959 3.325712 3.931953 3.340772 22 C 2.708916 3.326599 3.060030 3.854950 2.359187 23 H 3.378935 4.035681 3.872986 4.785821 3.359035 16 17 18 19 20 16 C 0.000000 17 O 1.220547 0.000000 18 C 2.283990 3.409922 0.000000 19 O 3.408668 4.436776 1.220614 0.000000 20 C 1.488732 2.503222 2.338516 3.547859 0.000000 21 H 2.249634 2.932786 3.349045 4.533241 1.092774 22 C 2.337825 3.547317 1.485980 2.501981 1.425123 23 H 3.362116 4.549740 2.263030 2.947121 2.243791 21 22 23 21 H 0.000000 22 C 2.247791 0.000000 23 H 2.702299 1.092237 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 -2.401754 -0.677434 -0.624265 2 6 0 -1.364496 -1.362504 0.207694 3 6 0 -1.272650 1.334316 0.381480 4 6 0 -2.454400 0.822088 -0.380398 5 1 0 -2.208241 -0.886215 -1.711537 6 1 0 -3.406108 -1.128859 -0.395902 7 1 0 -2.570896 1.370636 -1.351680 8 1 0 -3.365014 1.067026 0.236397 9 1 0 -1.085350 2.417713 0.302205 10 1 0 -1.282270 -2.449737 0.037570 11 6 0 -0.821270 0.598315 1.451413 12 1 0 -0.232423 1.085550 2.245237 13 6 0 -0.898409 -0.789284 1.372339 14 1 0 -0.393849 -1.429571 2.115242 15 8 0 2.155276 0.016181 0.238014 16 6 0 1.483853 -1.132473 -0.224585 17 8 0 1.980242 -2.204609 0.081775 18 6 0 1.474971 1.151365 -0.249446 19 8 0 1.974743 2.231741 0.020580 20 6 0 0.294388 -0.715685 -1.016914 21 1 0 -0.100526 -1.361336 -1.805161 22 6 0 0.283427 0.709394 -1.019525 23 1 0 -0.179373 1.339714 -1.782083 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2674205 0.8472047 0.6433172 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1869055607 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.490265406965E-01 A.U. after 15 cycles Convg = 0.3402D-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 0.002309946 0.000475902 -0.000818584 2 6 -0.011215351 -0.012226797 -0.007839484 3 6 -0.019958299 0.003755551 -0.010936569 4 6 0.000942589 0.002912930 -0.002137272 5 1 -0.000724942 0.000163797 0.000293605 6 1 0.000768862 0.000349177 0.001246107 7 1 0.001406017 -0.000122168 -0.000364075 8 1 -0.000277560 -0.000262097 -0.000426279 9 1 0.001116701 0.000292687 0.000794961 10 1 0.001519143 0.000883451 0.000649816 11 6 0.011489146 0.009495683 0.010382793 12 1 0.000183784 -0.001385367 0.002415152 13 6 0.013724756 -0.005117511 0.006942959 14 1 -0.001295547 0.001848392 0.002850721 15 8 0.000105951 0.000251674 -0.000822291 16 6 -0.001021218 0.000940185 0.000707386 17 8 -0.000167478 -0.000124175 0.000098613 18 6 -0.000220298 -0.001666447 0.000003358 19 8 -0.000490066 0.000001876 0.000552614 20 6 -0.006103784 0.019160972 -0.005012088 21 1 0.000076889 0.000151198 -0.000021161 22 6 0.007454138 -0.020157589 0.000213945 23 1 0.000376620 0.000378674 0.001225771 ------------------------------------------------------------------- Cartesian Forces: Max 0.020157589 RMS 0.005914128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017718303 RMS 0.002495309 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05186 -0.00286 0.00231 0.00576 0.00733 Eigenvalues --- 0.00809 0.01049 0.01442 0.01504 0.01889 Eigenvalues --- 0.01957 0.02009 0.02529 0.02690 0.02823 Eigenvalues --- 0.02908 0.02982 0.03165 0.03579 0.03730 Eigenvalues --- 0.03760 0.03832 0.04201 0.05638 0.05926 Eigenvalues --- 0.06356 0.06855 0.07168 0.07257 0.07306 Eigenvalues --- 0.08390 0.09765 0.09877 0.10397 0.10791 Eigenvalues --- 0.11311 0.11943 0.15124 0.16106 0.21288 Eigenvalues --- 0.25796 0.25945 0.26327 0.28791 0.30297 Eigenvalues --- 0.30662 0.31663 0.31912 0.32092 0.32249 Eigenvalues --- 0.32330 0.33139 0.35022 0.36985 0.38881 Eigenvalues --- 0.40437 0.40491 0.41037 0.46492 0.48703 Eigenvalues --- 0.55414 1.10526 1.11356 Eigenvectors required to have negative eigenvalues: R11 R7 R14 R15 D20 1 -0.54772 -0.43243 -0.30369 -0.22470 -0.14759 D40 D32 R17 D33 D24 1 0.14570 0.12555 -0.12183 0.12123 -0.11670 RFO step: Lambda0=1.529106647D-04 Lambda=-4.54330486D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06225337 RMS(Int)= 0.00271358 Iteration 2 RMS(Cart)= 0.00286310 RMS(Int)= 0.00075120 Iteration 3 RMS(Cart)= 0.00000352 RMS(Int)= 0.00075119 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82663 -0.00129 0.00000 -0.01800 -0.01802 2.80860 R2 2.87264 0.00102 0.00000 0.00857 0.00777 2.88041 R3 2.12390 -0.00033 0.00000 0.00101 0.00101 2.12491 R4 2.12513 -0.00013 0.00000 -0.00030 -0.00030 2.12483 R5 2.08537 -0.00210 0.00000 -0.00198 -0.00208 2.08330 R6 2.60633 0.01334 0.00000 0.04577 0.04612 2.65245 R7 4.08370 0.00148 0.00000 0.04635 0.04488 4.12859 R8 2.82788 -0.00230 0.00000 -0.01815 -0.01852 2.80936 R9 2.08309 -0.00243 0.00000 -0.00220 -0.00249 2.08060 R10 2.59808 0.01772 0.00000 0.06148 0.06173 2.65981 R11 4.12927 0.00057 0.00000 -0.06471 -0.06368 4.06559 R12 2.11941 -0.00041 0.00000 -0.00404 -0.00404 2.11538 R13 2.12932 -0.00012 0.00000 0.00190 0.00190 2.13122 R14 4.83226 0.00235 0.00000 -0.03572 -0.03565 4.79662 R15 4.85653 0.00252 0.00000 0.07831 0.07876 4.93529 R16 2.08239 0.00041 0.00000 -0.00479 -0.00479 2.07760 R17 2.63048 0.00783 0.00000 0.03170 0.03237 2.66285 R18 2.08424 0.00003 0.00000 -0.00275 -0.00275 2.08149 R19 2.66191 -0.00162 0.00000 0.00251 0.00315 2.66506 R20 2.66517 -0.00180 0.00000 -0.00214 -0.00183 2.66334 R21 2.30650 -0.00003 0.00000 -0.00048 -0.00048 2.30602 R22 2.81330 -0.00027 0.00000 0.00194 0.00204 2.81534 R23 2.30663 0.00000 0.00000 0.00024 0.00024 2.30686 R24 2.80810 -0.00080 0.00000 0.00722 0.00677 2.81487 R25 2.06504 -0.00013 0.00000 0.00021 0.00021 2.06526 R26 2.69309 -0.01392 0.00000 -0.06845 -0.06901 2.62408 R27 2.06403 -0.00089 0.00000 0.00040 0.00040 2.06443 A1 1.96771 0.00253 0.00000 0.00360 0.00010 1.96781 A2 1.91091 -0.00036 0.00000 0.00106 0.00228 1.91318 A3 1.89919 -0.00128 0.00000 0.00567 0.00654 1.90573 A4 1.92239 -0.00194 0.00000 -0.01204 -0.01103 1.91136 A5 1.90972 0.00027 0.00000 0.00267 0.00373 1.91345 A6 1.85006 0.00067 0.00000 -0.00103 -0.00157 1.84849 A7 2.00111 0.00096 0.00000 0.02088 0.02148 2.02259 A8 2.11025 0.00207 0.00000 0.01727 0.01660 2.12685 A9 1.65093 -0.00390 0.00000 -0.06640 -0.06686 1.58407 A10 2.11119 -0.00255 0.00000 -0.02961 -0.02983 2.08136 A11 1.66565 0.00121 0.00000 0.02060 0.02122 1.68687 A12 2.01971 0.00064 0.00000 0.03355 0.03294 2.05265 A13 2.06262 0.00233 0.00000 -0.00838 -0.00917 2.05345 A14 1.70928 -0.00342 0.00000 -0.00620 -0.00580 1.70349 A15 2.12507 -0.00242 0.00000 -0.03542 -0.03424 2.09083 A16 1.68309 0.00019 0.00000 0.01678 0.01680 1.69990 A17 1.97358 0.00049 0.00000 -0.01115 -0.01458 1.95899 A18 1.92531 -0.00076 0.00000 0.00403 0.00573 1.93104 A19 1.90735 0.00018 0.00000 -0.01420 -0.01399 1.89336 A20 1.93427 -0.00021 0.00000 0.01221 0.01312 1.94739 A21 1.85991 0.00000 0.00000 -0.00258 -0.00171 1.85820 A22 1.85854 0.00034 0.00000 0.01236 0.01186 1.87040 A23 2.09365 0.00404 0.00000 0.04288 0.04255 2.13620 A24 2.06150 -0.00349 0.00000 -0.02003 -0.02075 2.04075 A25 2.10749 -0.00053 0.00000 -0.01230 -0.01265 2.09484 A26 2.07259 -0.00321 0.00000 -0.00786 -0.00903 2.06356 A27 2.07385 0.00472 0.00000 0.05658 0.05611 2.12996 A28 2.11191 -0.00142 0.00000 -0.03215 -0.03331 2.07859 A29 1.88906 -0.00308 0.00000 -0.01029 -0.01040 1.87866 A30 2.02641 0.00014 0.00000 0.00290 0.00304 2.02945 A31 1.90427 0.00009 0.00000 -0.00297 -0.00325 1.90101 A32 2.35244 -0.00023 0.00000 0.00005 0.00020 2.35264 A33 2.02468 0.00007 0.00000 0.00754 0.00808 2.03276 A34 1.90340 0.00048 0.00000 -0.00371 -0.00481 1.89859 A35 2.35493 -0.00056 0.00000 -0.00385 -0.00330 2.35164 A36 1.80075 -0.00171 0.00000 -0.00082 -0.00051 1.80025 A37 1.52528 -0.00042 0.00000 0.02806 0.02807 1.55335 A38 1.86966 0.00191 0.00000 -0.03410 -0.03447 1.83520 A39 1.65378 -0.00156 0.00000 0.00501 0.00555 1.65933 A40 1.24042 0.00028 0.00000 0.02983 0.03001 1.27043 A41 2.30602 0.00107 0.00000 -0.04368 -0.04414 2.26187 A42 2.10276 0.00005 0.00000 -0.00827 -0.00801 2.09476 A43 1.86197 0.00132 0.00000 0.00932 0.00863 1.87060 A44 2.19779 -0.00137 0.00000 0.00070 0.00125 2.19905 A45 1.72510 -0.00161 0.00000 -0.06336 -0.06333 1.66177 A46 1.86532 0.00336 0.00000 0.05576 0.05562 1.92094 A47 1.55164 -0.00150 0.00000 -0.00688 -0.00833 1.54331 A48 1.53344 -0.00165 0.00000 -0.08040 -0.07936 1.45408 A49 2.30664 0.00249 0.00000 0.05599 0.05497 2.36161 A50 1.31659 -0.00068 0.00000 0.00102 -0.00053 1.31607 A51 1.86534 0.00115 0.00000 0.00930 0.01043 1.87577 A52 2.12931 -0.00034 0.00000 -0.02529 -0.02557 2.10374 A53 2.19150 -0.00093 0.00000 0.01996 0.01887 2.21038 D1 -3.11679 0.00185 0.00000 -0.09545 -0.09527 3.07113 D2 0.38852 0.00100 0.00000 -0.11367 -0.11405 0.27447 D3 -1.34177 0.00163 0.00000 -0.09991 -0.09968 -1.44145 D4 -0.97027 0.00084 0.00000 -0.10768 -0.10773 -1.07800 D5 2.53504 0.00000 0.00000 -0.12590 -0.12651 2.40853 D6 0.80475 0.00062 0.00000 -0.11214 -0.11214 0.69261 D7 1.04444 0.00073 0.00000 -0.10519 -0.10470 0.93974 D8 -1.73343 -0.00011 0.00000 -0.12341 -0.12348 -1.85692 D9 2.81946 0.00051 0.00000 -0.10965 -0.10912 2.71034 D10 0.23285 -0.00022 0.00000 0.14960 0.14978 0.38263 D11 2.40989 -0.00072 0.00000 0.16051 0.16057 2.57046 D12 -1.83562 -0.00064 0.00000 0.16945 0.16993 -1.66569 D13 -1.90725 -0.00011 0.00000 0.15452 0.15480 -1.75245 D14 0.26979 -0.00062 0.00000 0.16543 0.16558 0.43538 D15 2.30746 -0.00054 0.00000 0.17436 0.17495 2.48241 D16 2.34883 0.00004 0.00000 0.16110 0.16084 2.50967 D17 -1.75731 -0.00047 0.00000 0.17201 0.17163 -1.58569 D18 0.28035 -0.00039 0.00000 0.18095 0.18099 0.46134 D19 -0.56923 0.00115 0.00000 0.02613 0.02661 -0.54262 D20 2.80744 0.00088 0.00000 -0.04654 -0.04763 2.75981 D21 2.95897 -0.00055 0.00000 -0.00448 -0.00383 2.95513 D22 0.05246 -0.00083 0.00000 -0.07716 -0.07808 -0.02562 D23 1.15282 -0.00232 0.00000 -0.03623 -0.03633 1.11649 D24 -1.75369 -0.00259 0.00000 -0.10891 -0.11058 -1.86427 D25 2.99435 0.00033 0.00000 -0.01695 -0.01777 2.97658 D26 -1.18190 0.00013 0.00000 -0.01866 -0.01898 -1.20088 D27 1.03307 -0.00114 0.00000 -0.01402 -0.01431 1.01876 D28 0.87050 -0.00133 0.00000 -0.02693 -0.02687 0.84363 D29 2.97744 -0.00153 0.00000 -0.02865 -0.02808 2.94936 D30 -1.09078 -0.00280 0.00000 -0.02400 -0.02341 -1.11419 D31 2.80374 -0.00078 0.00000 -0.07675 -0.07602 2.72772 D32 0.63158 0.00002 0.00000 -0.08318 -0.08270 0.54888 D33 -1.38362 -0.00027 0.00000 -0.10261 -0.10267 -1.48628 D34 -0.73842 0.00001 0.00000 -0.11068 -0.10989 -0.84832 D35 -2.91059 0.00081 0.00000 -0.11711 -0.11657 -3.02716 D36 1.35740 0.00052 0.00000 -0.13654 -0.13654 1.22086 D37 1.03682 -0.00115 0.00000 -0.09687 -0.09604 0.94078 D38 -1.13534 -0.00035 0.00000 -0.10330 -0.10272 -1.23806 D39 3.13265 -0.00065 0.00000 -0.12273 -0.12269 3.00996 D40 -2.74452 -0.00081 0.00000 0.06160 0.06145 -2.68308 D41 0.61181 -0.00081 0.00000 0.00897 0.00852 0.62033 D42 -0.02887 0.00086 0.00000 0.04253 0.04311 0.01424 D43 -2.95572 0.00086 0.00000 -0.01010 -0.00982 -2.96554 D44 1.74808 0.00250 0.00000 0.06112 0.06081 1.80889 D45 -1.17877 0.00250 0.00000 0.00849 0.00788 -1.17089 D46 -3.09646 -0.00110 0.00000 -0.01847 -0.01641 -3.11287 D47 -1.16361 0.00048 0.00000 -0.01701 -0.01629 -1.17990 D48 1.05330 -0.00038 0.00000 0.01315 0.01352 1.06682 D49 -1.00720 0.00063 0.00000 -0.02464 -0.02335 -1.03055 D50 0.92565 0.00220 0.00000 -0.02317 -0.02323 0.90242 D51 -3.14063 0.00135 0.00000 0.00699 0.00658 -3.13405 D52 0.05065 -0.00021 0.00000 0.03024 0.03006 0.08071 D53 2.95185 0.00092 0.00000 0.11699 0.11446 3.06631 D54 -2.87443 -0.00079 0.00000 -0.02988 -0.02868 -2.90311 D55 0.02677 0.00034 0.00000 0.05686 0.05572 0.08249 D56 3.10329 -0.00087 0.00000 0.04072 0.04068 -3.13921 D57 -0.02744 -0.00058 0.00000 0.04163 0.04155 0.01411 D58 -3.08752 0.00102 0.00000 -0.04301 -0.04249 -3.13001 D59 0.03722 0.00071 0.00000 -0.04415 -0.04382 -0.00660 D60 -1.96018 -0.00168 0.00000 0.01160 0.01184 -1.94834 D61 -2.37883 -0.00076 0.00000 0.01966 0.01990 -2.35893 D62 2.66855 -0.00015 0.00000 -0.01907 -0.01902 2.64953 D63 0.00674 0.00022 0.00000 -0.02309 -0.02340 -0.01666 D64 1.19516 -0.00133 0.00000 0.01273 0.01292 1.20807 D65 0.77651 -0.00040 0.00000 0.02079 0.02097 0.79748 D66 -0.45930 0.00021 0.00000 -0.01794 -0.01795 -0.47725 D67 -3.12111 0.00057 0.00000 -0.02196 -0.02233 3.13975 D68 1.89997 0.00267 0.00000 0.06770 0.06740 1.96737 D69 2.30021 0.00163 0.00000 0.06040 0.06120 2.36141 D70 -0.03287 -0.00068 0.00000 0.02903 0.02898 -0.00388 D71 -2.73801 -0.00021 0.00000 0.01391 0.01477 -2.72324 D72 -1.26301 0.00230 0.00000 0.06640 0.06588 -1.19714 D73 -0.86277 0.00126 0.00000 0.05910 0.05968 -0.80310 D74 3.08734 -0.00105 0.00000 0.02773 0.02746 3.11479 D75 0.38219 -0.00059 0.00000 0.01261 0.01324 0.39544 D76 0.10093 -0.00027 0.00000 0.02994 0.02980 0.13073 D77 0.13989 -0.00033 0.00000 0.06280 0.06378 0.20367 D78 1.93461 -0.00028 0.00000 -0.01512 -0.01500 1.91960 D79 -1.66336 -0.00054 0.00000 -0.01397 -0.01414 -1.67750 D80 0.15074 0.00011 0.00000 0.02861 0.02860 0.17934 D81 0.18971 0.00006 0.00000 0.06148 0.06258 0.25229 D82 1.98442 0.00011 0.00000 -0.01644 -0.01620 1.96821 D83 -1.61355 -0.00016 0.00000 -0.01529 -0.01534 -1.62889 D84 -1.81819 0.00026 0.00000 0.04149 0.04148 -1.77672 D85 -1.77923 0.00021 0.00000 0.07435 0.07546 -1.70377 D86 0.01549 0.00026 0.00000 -0.00357 -0.00332 0.01216 D87 2.70071 -0.00001 0.00000 -0.00242 -0.00246 2.69824 D88 1.83691 0.00009 0.00000 0.04016 0.03985 1.87676 D89 1.87587 0.00003 0.00000 0.07303 0.07383 1.94971 D90 -2.61260 0.00008 0.00000 -0.00489 -0.00495 -2.61755 D91 0.07262 -0.00018 0.00000 -0.00374 -0.00409 0.06853 Item Value Threshold Converged? Maximum Force 0.017718 0.000450 NO RMS Force 0.002495 0.000300 NO Maximum Displacement 0.324945 0.001800 NO RMS Displacement 0.062373 0.001200 NO Predicted change in Energy=-3.529696D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.313928 -0.686627 -0.019871 2 6 0 0.021986 -0.875965 0.603364 3 6 0 -0.849886 1.692488 0.591209 4 6 0 -1.897787 0.696003 0.246170 5 1 0 -1.240526 -0.856269 -1.129029 6 1 0 -2.017061 -1.474386 0.366580 7 1 0 -2.519137 1.035463 -0.620875 8 1 0 -2.582096 0.629141 1.140132 9 1 0 -1.077751 2.754882 0.413418 10 1 0 0.462193 -1.881603 0.502040 11 6 0 0.094878 1.334290 1.571108 12 1 0 0.616028 2.080696 2.187547 13 6 0 0.502700 -0.014182 1.601550 14 1 0 1.292830 -0.319008 2.305843 15 8 0 2.635004 1.675582 -0.413253 16 6 0 2.387535 0.302212 -0.617031 17 8 0 3.321250 -0.452988 -0.400314 18 6 0 1.446495 2.372377 -0.710350 19 8 0 1.485543 3.587324 -0.598180 20 6 0 0.982942 0.128275 -1.082227 21 1 0 0.717979 -0.722259 -1.715306 22 6 0 0.406978 1.390940 -1.128662 23 1 0 -0.430017 1.703092 -1.757508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486249 0.000000 3 C 2.499788 2.712427 0.000000 4 C 1.524248 2.506830 1.486651 0.000000 5 H 1.124454 2.143714 3.099674 2.175479 0.000000 6 H 1.124413 2.138197 3.382580 2.176996 1.794971 7 H 2.186168 3.407290 2.165001 1.119409 2.339170 8 H 2.164510 3.055275 2.105367 1.127793 3.025780 9 H 3.476708 3.798493 1.101005 2.222480 3.930146 10 H 2.203399 1.102433 3.808363 3.504145 2.571177 11 C 2.932584 2.413932 1.407510 2.476608 3.724593 12 H 4.031811 3.406518 2.201796 3.464908 4.803356 13 C 2.526128 1.403613 2.400625 2.846710 3.347239 14 H 3.512730 2.196287 3.402545 3.930971 4.301730 15 O 4.618316 3.791011 3.626801 4.684080 4.684264 16 C 3.877529 2.910891 3.724730 4.389097 3.842792 17 O 4.656629 3.474395 4.794221 5.382979 4.637182 18 C 4.177822 3.782432 2.725743 3.861267 4.221318 19 O 5.141802 4.848366 3.234081 4.529855 5.240111 20 C 2.658623 2.184754 2.933669 3.222662 2.432145 21 H 2.646585 2.425750 3.689067 3.563858 2.048761 22 C 2.916713 2.878713 2.151417 2.772191 2.786434 23 H 3.084062 3.525558 2.385975 2.680169 2.757215 6 7 8 9 10 6 H 0.000000 7 H 2.743445 0.000000 8 H 2.311380 1.808371 0.000000 9 H 4.332575 2.470579 2.703690 0.000000 10 H 2.516123 4.319554 3.997336 4.886336 0.000000 11 C 3.714813 3.424494 2.801636 2.175634 3.408782 12 H 4.784108 4.336935 3.664981 2.543806 4.308644 13 C 3.163312 3.895180 3.184766 3.402528 2.167447 14 H 4.006371 4.993131 4.156070 4.318533 2.526927 15 O 5.672049 5.197887 5.543119 3.953836 4.267603 16 C 4.850181 4.961160 5.281263 4.368710 3.119024 17 O 5.488983 6.031107 6.196246 5.504888 3.321052 18 C 5.287115 4.185879 4.763685 2.789441 4.531566 19 O 6.230562 4.748681 5.321490 2.878674 5.671586 20 C 3.696969 3.646971 4.230749 3.658206 2.611645 21 H 3.518577 3.842692 4.568402 4.454954 2.515180 22 C 4.040025 2.991046 3.829141 2.538260 3.656744 23 H 4.138457 2.470240 3.765784 2.497747 4.330316 11 12 13 14 15 11 C 0.000000 12 H 1.099416 0.000000 13 C 1.409121 2.178244 0.000000 14 H 2.169866 2.496124 1.101477 0.000000 15 O 3.241359 3.317310 3.385477 3.629505 0.000000 16 C 3.333079 3.763895 2.928278 3.182371 1.410288 17 O 4.182145 4.520487 3.484858 3.384630 2.236495 18 C 2.847726 3.028624 3.454171 4.045316 1.409377 19 O 3.422852 3.284244 4.333086 4.871336 2.238350 20 C 3.046853 3.825963 2.730125 3.431487 2.360295 21 H 3.926597 4.806164 3.398419 4.081997 3.334662 22 C 2.718340 3.393627 3.072066 3.937573 2.357314 23 H 3.389869 4.098811 3.886163 4.854679 3.346958 16 17 18 19 20 16 C 0.000000 17 O 1.220293 0.000000 18 C 2.275928 3.404925 0.000000 19 O 3.406744 4.442194 1.220739 0.000000 20 C 1.489813 2.504107 2.321458 3.528729 0.000000 21 H 2.245700 2.928947 3.334283 4.517702 1.092887 22 C 2.317263 3.524705 1.489563 2.503760 1.388602 23 H 3.346902 4.534606 2.250728 2.926387 2.220925 21 22 23 21 H 0.000000 22 C 2.215059 0.000000 23 H 2.683655 1.092449 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 -2.309827 -0.721847 -0.668385 2 6 0 -1.335554 -1.400808 0.225338 3 6 0 -1.265406 1.307810 0.350742 4 6 0 -2.449516 0.765606 -0.366218 5 1 0 -1.998749 -0.859797 -1.740112 6 1 0 -3.311795 -1.222790 -0.571323 7 1 0 -2.662309 1.340278 -1.302993 8 1 0 -3.332538 0.909542 0.320419 9 1 0 -1.069567 2.388117 0.268302 10 1 0 -1.244947 -2.492097 0.097912 11 6 0 -0.797409 0.595658 1.470967 12 1 0 -0.245900 1.080762 2.289030 13 6 0 -0.885858 -0.809622 1.416305 14 1 0 -0.464919 -1.405284 2.241684 15 8 0 2.149035 0.092289 0.217376 16 6 0 1.524103 -1.092877 -0.222799 17 8 0 2.057334 -2.139623 0.107508 18 6 0 1.388097 1.178694 -0.259112 19 8 0 1.796986 2.294105 0.021724 20 6 0 0.324063 -0.735156 -1.029943 21 1 0 -0.026193 -1.408052 -1.816667 22 6 0 0.236462 0.650624 -1.042488 23 1 0 -0.244854 1.266657 -1.805564 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2553208 0.8645482 0.6575938 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.2260436134 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.475138092949E-01 A.U. after 15 cycles Convg = 0.8951D-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 -0.005050813 0.001909785 -0.001004648 2 6 0.009046570 0.006472814 0.013575972 3 6 0.010681408 0.000593934 0.016053180 4 6 0.000001009 -0.004223838 0.000725229 5 1 -0.002842347 -0.001374414 0.000135371 6 1 0.000080903 0.000831041 0.001765989 7 1 0.001211988 -0.000106486 -0.000953477 8 1 -0.001532077 0.000258073 -0.001252323 9 1 -0.000441951 0.000307286 -0.000150315 10 1 0.000695328 0.000624516 -0.000671930 11 6 -0.007366564 -0.010586853 -0.011817363 12 1 -0.001402380 0.000655322 -0.001286011 13 6 -0.008655318 0.003595503 -0.009628450 14 1 -0.000488189 -0.001806231 -0.002876799 15 8 -0.001005804 -0.000340224 0.000931766 16 6 0.002292071 -0.000983480 0.000530575 17 8 -0.000107082 0.000438149 -0.000098556 18 6 0.002562570 0.001705833 -0.002001076 19 8 0.000172436 -0.000288425 0.000441385 20 6 0.009833488 -0.014845642 -0.001207086 21 1 0.000779236 -0.002052001 0.001065914 22 6 -0.007653831 0.019276794 -0.001482301 23 1 -0.000810647 -0.000061456 -0.000795045 ------------------------------------------------------------------- Cartesian Forces: Max 0.019276794 RMS 0.005428829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015653989 RMS 0.002579906 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05166 -0.00173 0.00284 0.00573 0.00723 Eigenvalues --- 0.00809 0.01056 0.01456 0.01516 0.01884 Eigenvalues --- 0.01959 0.02008 0.02529 0.02690 0.02858 Eigenvalues --- 0.02938 0.03002 0.03155 0.03574 0.03728 Eigenvalues --- 0.03750 0.03821 0.04190 0.05599 0.05942 Eigenvalues --- 0.06334 0.06843 0.07176 0.07302 0.07313 Eigenvalues --- 0.08371 0.09837 0.09979 0.10440 0.10828 Eigenvalues --- 0.11267 0.11897 0.15120 0.15826 0.21369 Eigenvalues --- 0.25817 0.25920 0.26210 0.28766 0.30479 Eigenvalues --- 0.30647 0.31681 0.31933 0.32082 0.32248 Eigenvalues --- 0.32330 0.33120 0.35503 0.36908 0.39177 Eigenvalues --- 0.40456 0.40620 0.40965 0.46598 0.49248 Eigenvalues --- 0.55424 1.10526 1.11355 Eigenvectors required to have negative eigenvalues: R11 R7 R14 R15 D20 1 -0.54633 -0.43188 -0.30298 -0.22814 -0.14622 D40 D32 D33 R17 D24 1 0.14210 0.13103 0.12694 -0.12324 -0.11250 RFO step: Lambda0=4.497581277D-05 Lambda=-4.53706946D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06031964 RMS(Int)= 0.00269042 Iteration 2 RMS(Cart)= 0.00313074 RMS(Int)= 0.00067762 Iteration 3 RMS(Cart)= 0.00000365 RMS(Int)= 0.00067761 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80860 0.00576 0.00000 0.00763 0.00761 2.81622 R2 2.88041 -0.00180 0.00000 -0.00264 -0.00262 2.87779 R3 2.12491 -0.00011 0.00000 -0.00179 -0.00179 2.12312 R4 2.12483 -0.00003 0.00000 0.00119 0.00119 2.12603 R5 2.08330 0.00106 0.00000 -0.00049 -0.00022 2.08307 R6 2.65245 -0.01488 0.00000 -0.01593 -0.01568 2.63676 R7 4.12859 0.00215 0.00000 -0.03004 -0.03053 4.09806 R8 2.80936 0.00325 0.00000 0.00668 0.00674 2.81611 R9 2.08060 0.00186 0.00000 0.00074 0.00094 2.08154 R10 2.65981 -0.01511 0.00000 -0.02118 -0.02102 2.63879 R11 4.06559 0.00200 0.00000 0.01612 0.01639 4.08198 R12 2.11538 0.00003 0.00000 0.00278 0.00278 2.11816 R13 2.13122 -0.00008 0.00000 -0.00156 -0.00156 2.12966 R14 4.79662 -0.00069 0.00000 0.01992 0.01972 4.81634 R15 4.93529 -0.00109 0.00000 -0.05541 -0.05547 4.87983 R16 2.07760 -0.00094 0.00000 0.00157 0.00157 2.07917 R17 2.66285 -0.00716 0.00000 -0.01654 -0.01611 2.64675 R18 2.08149 -0.00169 0.00000 -0.00053 -0.00053 2.08096 R19 2.66506 0.00125 0.00000 -0.00276 -0.00238 2.66267 R20 2.66334 0.00134 0.00000 -0.00101 -0.00066 2.66267 R21 2.30602 -0.00037 0.00000 0.00022 0.00022 2.30624 R22 2.81534 0.00111 0.00000 0.00008 -0.00004 2.81530 R23 2.30686 -0.00024 0.00000 -0.00015 -0.00015 2.30671 R24 2.81487 0.00163 0.00000 -0.00134 -0.00149 2.81338 R25 2.06526 0.00079 0.00000 0.00020 0.00020 2.06545 R26 2.62408 0.01565 0.00000 0.03167 0.03077 2.65485 R27 2.06443 0.00106 0.00000 0.00019 0.00019 2.06462 A1 1.96781 -0.00237 0.00000 0.01443 0.01017 1.97798 A2 1.91318 0.00153 0.00000 0.00071 0.00183 1.91501 A3 1.90573 0.00095 0.00000 -0.01586 -0.01445 1.89128 A4 1.91136 0.00080 0.00000 0.00128 0.00252 1.91388 A5 1.91345 -0.00019 0.00000 -0.00672 -0.00543 1.90802 A6 1.84849 -0.00062 0.00000 0.00552 0.00488 1.85337 A7 2.02259 0.00107 0.00000 -0.00149 -0.00075 2.02184 A8 2.12685 -0.00245 0.00000 -0.01453 -0.01584 2.11100 A9 1.58407 0.00471 0.00000 0.04489 0.04402 1.62809 A10 2.08136 0.00123 0.00000 0.00875 0.00912 2.09049 A11 1.68687 -0.00220 0.00000 -0.00817 -0.00737 1.67950 A12 2.05265 0.00049 0.00000 -0.01364 -0.01302 2.03963 A13 2.05345 -0.00281 0.00000 0.01651 0.01504 2.06849 A14 1.70349 0.00371 0.00000 -0.01685 -0.01704 1.68644 A15 2.09083 0.00232 0.00000 0.00632 0.00694 2.09776 A16 1.69990 -0.00164 0.00000 -0.00725 -0.00673 1.69316 A17 1.95899 0.00040 0.00000 0.01988 0.01572 1.97471 A18 1.93104 0.00005 0.00000 -0.00926 -0.00773 1.92331 A19 1.89336 -0.00051 0.00000 0.00505 0.00582 1.89918 A20 1.94739 0.00040 0.00000 -0.01447 -0.01299 1.93440 A21 1.85820 -0.00033 0.00000 0.00463 0.00548 1.86368 A22 1.87040 -0.00006 0.00000 -0.00587 -0.00647 1.86393 A23 2.13620 -0.00382 0.00000 -0.02024 -0.01980 2.11640 A24 2.04075 0.00388 0.00000 0.01529 0.01432 2.05507 A25 2.09484 0.00000 0.00000 0.00347 0.00397 2.09881 A26 2.06356 0.00360 0.00000 0.00387 0.00298 2.06654 A27 2.12996 -0.00470 0.00000 -0.02063 -0.02022 2.10974 A28 2.07859 0.00117 0.00000 0.01434 0.01470 2.09330 A29 1.87866 0.00366 0.00000 0.00433 0.00438 1.88304 A30 2.02945 -0.00008 0.00000 -0.00145 -0.00125 2.02820 A31 1.90101 -0.00041 0.00000 0.00233 0.00192 1.90294 A32 2.35264 0.00049 0.00000 -0.00086 -0.00065 2.35199 A33 2.03276 -0.00031 0.00000 -0.00386 -0.00363 2.02913 A34 1.89859 -0.00005 0.00000 0.00380 0.00334 1.90193 A35 2.35164 0.00038 0.00000 0.00015 0.00037 2.35201 A36 1.80025 0.00170 0.00000 -0.01420 -0.01391 1.78634 A37 1.55335 0.00008 0.00000 -0.00948 -0.00933 1.54402 A38 1.83520 -0.00228 0.00000 0.02279 0.02219 1.85739 A39 1.65933 0.00120 0.00000 -0.02656 -0.02603 1.63330 A40 1.27043 -0.00020 0.00000 -0.00414 -0.00395 1.26648 A41 2.26187 -0.00169 0.00000 0.03049 0.02972 2.29160 A42 2.09476 -0.00054 0.00000 0.00253 0.00260 2.09736 A43 1.87060 -0.00110 0.00000 -0.00395 -0.00371 1.86689 A44 2.19905 0.00200 0.00000 0.00193 0.00169 2.20074 A45 1.66177 0.00240 0.00000 0.04040 0.04069 1.70246 A46 1.92094 -0.00299 0.00000 -0.02430 -0.02478 1.89616 A47 1.54331 0.00080 0.00000 0.00243 0.00238 1.54569 A48 1.45408 0.00228 0.00000 0.04966 0.05021 1.50429 A49 2.36161 -0.00244 0.00000 -0.02383 -0.02457 2.33704 A50 1.31607 0.00043 0.00000 -0.00531 -0.00542 1.31064 A51 1.87577 -0.00212 0.00000 -0.00630 -0.00593 1.86984 A52 2.10374 0.00073 0.00000 0.00627 0.00620 2.10994 A53 2.21038 0.00141 0.00000 -0.00620 -0.00663 2.20374 D1 3.07113 -0.00054 0.00000 0.10509 0.10527 -3.10678 D2 0.27447 -0.00034 0.00000 0.12627 0.12601 0.40048 D3 -1.44145 -0.00045 0.00000 0.10916 0.10932 -1.33213 D4 -1.07800 -0.00004 0.00000 0.11714 0.11696 -0.96104 D5 2.40853 0.00017 0.00000 0.13833 0.13769 2.54622 D6 0.69261 0.00006 0.00000 0.12122 0.12100 0.81361 D7 0.93974 0.00062 0.00000 0.11525 0.11571 1.05545 D8 -1.85692 0.00082 0.00000 0.13643 0.13645 -1.72047 D9 2.71034 0.00071 0.00000 0.11932 0.11976 2.83011 D10 0.38263 -0.00103 0.00000 -0.16516 -0.16545 0.21718 D11 2.57046 -0.00017 0.00000 -0.17637 -0.17677 2.39369 D12 -1.66569 -0.00053 0.00000 -0.18574 -0.18555 -1.85124 D13 -1.75245 -0.00195 0.00000 -0.17687 -0.17674 -1.92919 D14 0.43538 -0.00109 0.00000 -0.18808 -0.18805 0.24733 D15 2.48241 -0.00145 0.00000 -0.19746 -0.19683 2.28558 D16 2.50967 -0.00156 0.00000 -0.18044 -0.18095 2.32872 D17 -1.58569 -0.00070 0.00000 -0.19165 -0.19226 -1.77795 D18 0.46134 -0.00106 0.00000 -0.20103 -0.20105 0.26030 D19 -0.54262 -0.00038 0.00000 -0.02299 -0.02228 -0.56490 D20 2.75981 -0.00098 0.00000 -0.00692 -0.00651 2.75330 D21 2.95513 -0.00011 0.00000 0.00103 0.00139 2.95652 D22 -0.02562 -0.00070 0.00000 0.01711 0.01716 -0.00846 D23 1.11649 0.00341 0.00000 0.02274 0.02242 1.13890 D24 -1.86427 0.00281 0.00000 0.03881 0.03819 -1.82608 D25 2.97658 -0.00138 0.00000 0.02313 0.02183 2.99841 D26 -1.20088 -0.00172 0.00000 0.02159 0.02068 -1.18019 D27 1.01876 -0.00001 0.00000 0.02471 0.02346 1.04222 D28 0.84363 0.00060 0.00000 0.03199 0.03188 0.87552 D29 2.94936 0.00026 0.00000 0.03045 0.03073 2.98009 D30 -1.11419 0.00198 0.00000 0.03356 0.03351 -1.08067 D31 2.72772 0.00102 0.00000 0.09837 0.09856 2.82629 D32 0.54888 0.00034 0.00000 0.10659 0.10692 0.65580 D33 -1.48628 0.00041 0.00000 0.11853 0.11828 -1.36801 D34 -0.84832 0.00163 0.00000 0.12180 0.12212 -0.72620 D35 -3.02716 0.00095 0.00000 0.13002 0.13048 -2.89669 D36 1.22086 0.00101 0.00000 0.14196 0.14183 1.36269 D37 0.94078 0.00112 0.00000 0.10804 0.10819 1.04898 D38 -1.23806 0.00044 0.00000 0.11626 0.11655 -1.12151 D39 3.00996 0.00050 0.00000 0.12820 0.12791 3.13787 D40 -2.68308 0.00070 0.00000 -0.01977 -0.02019 -2.70326 D41 0.62033 0.00022 0.00000 -0.00980 -0.01041 0.60992 D42 0.01424 0.00081 0.00000 -0.00086 -0.00084 0.01340 D43 -2.96554 0.00033 0.00000 0.00911 0.00894 -2.95660 D44 1.80889 -0.00196 0.00000 -0.00031 -0.00023 1.80866 D45 -1.17089 -0.00244 0.00000 0.00966 0.00955 -1.16134 D46 -3.11287 0.00178 0.00000 0.01277 0.01428 -3.09859 D47 -1.17990 -0.00022 0.00000 0.01734 0.01856 -1.16134 D48 1.06682 0.00091 0.00000 0.00538 0.00630 1.07312 D49 -1.03055 -0.00067 0.00000 0.02442 0.02465 -1.00590 D50 0.90242 -0.00266 0.00000 0.02899 0.02893 0.93135 D51 -3.13405 -0.00153 0.00000 0.01703 0.01667 -3.11738 D52 0.08071 -0.00026 0.00000 -0.03589 -0.03594 0.04477 D53 3.06631 -0.00024 0.00000 -0.05476 -0.05484 3.01147 D54 -2.90311 -0.00034 0.00000 -0.02381 -0.02392 -2.92703 D55 0.08249 -0.00032 0.00000 -0.04268 -0.04282 0.03967 D56 -3.13921 0.00113 0.00000 -0.01704 -0.01692 3.12706 D57 0.01411 0.00076 0.00000 -0.01855 -0.01847 -0.00436 D58 -3.13001 -0.00139 0.00000 0.01487 0.01489 -3.11512 D59 -0.00660 -0.00059 0.00000 0.01915 0.01914 0.01254 D60 -1.94834 0.00164 0.00000 -0.00697 -0.00664 -1.95497 D61 -2.35893 0.00117 0.00000 -0.00810 -0.00789 -2.36682 D62 2.64953 0.00067 0.00000 0.01223 0.01216 2.66169 D63 -0.01666 -0.00058 0.00000 0.01092 0.01078 -0.00588 D64 1.20807 0.00118 0.00000 -0.00887 -0.00860 1.19948 D65 0.79748 0.00071 0.00000 -0.01000 -0.00985 0.78763 D66 -0.47725 0.00021 0.00000 0.01033 0.01020 -0.46704 D67 3.13975 -0.00104 0.00000 0.00902 0.00882 -3.13462 D68 1.96737 -0.00256 0.00000 -0.02463 -0.02497 1.94240 D69 2.36141 -0.00194 0.00000 -0.02227 -0.02208 2.33933 D70 -0.00388 0.00022 0.00000 -0.01244 -0.01242 -0.01630 D71 -2.72324 -0.00013 0.00000 0.00277 0.00299 -2.72025 D72 -1.19714 -0.00157 0.00000 -0.01929 -0.01965 -1.21679 D73 -0.80310 -0.00095 0.00000 -0.01693 -0.01676 -0.81986 D74 3.11479 0.00121 0.00000 -0.00710 -0.00710 3.10769 D75 0.39544 0.00086 0.00000 0.00811 0.00831 0.40375 D76 0.13073 0.00013 0.00000 -0.04033 -0.04032 0.09040 D77 0.20367 0.00071 0.00000 -0.06342 -0.06318 0.14049 D78 1.91960 0.00072 0.00000 -0.00694 -0.00677 1.91283 D79 -1.67750 0.00081 0.00000 -0.01946 -0.01922 -1.69672 D80 0.17934 -0.00086 0.00000 -0.05491 -0.05503 0.12431 D81 0.25229 -0.00028 0.00000 -0.07800 -0.07789 0.17440 D82 1.96821 -0.00027 0.00000 -0.02152 -0.02148 1.94674 D83 -1.62889 -0.00019 0.00000 -0.03404 -0.03393 -1.66282 D84 -1.77672 -0.00037 0.00000 -0.03251 -0.03260 -1.80931 D85 -1.70377 0.00021 0.00000 -0.05560 -0.05545 -1.75922 D86 0.01216 0.00022 0.00000 0.00089 0.00096 0.01312 D87 2.69824 0.00031 0.00000 -0.01164 -0.01150 2.68675 D88 1.87676 -0.00074 0.00000 -0.03397 -0.03426 1.84250 D89 1.94971 -0.00016 0.00000 -0.05706 -0.05712 1.89259 D90 -2.61755 -0.00015 0.00000 -0.00058 -0.00071 -2.61825 D91 0.06853 -0.00007 0.00000 -0.01310 -0.01316 0.05537 Item Value Threshold Converged? Maximum Force 0.015654 0.000450 NO RMS Force 0.002580 0.000300 NO Maximum Displacement 0.348326 0.001800 NO RMS Displacement 0.059994 0.001200 NO Predicted change in Energy=-3.571631D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.330109 -0.720154 0.034010 2 6 0 0.044547 -0.873544 0.588738 3 6 0 -0.867844 1.683477 0.610700 4 6 0 -1.894844 0.684161 0.201568 5 1 0 -1.333628 -1.001640 -1.053656 6 1 0 -2.005145 -1.456949 0.550906 7 1 0 -2.413461 1.007383 -0.738080 8 1 0 -2.674841 0.667597 1.014827 9 1 0 -1.117328 2.745214 0.456488 10 1 0 0.507086 -1.865686 0.459077 11 6 0 0.072852 1.316024 1.575052 12 1 0 0.570497 2.069636 2.203511 13 6 0 0.519706 -0.011376 1.577571 14 1 0 1.347975 -0.311151 2.238433 15 8 0 2.651695 1.661430 -0.399507 16 6 0 2.379570 0.297891 -0.627687 17 8 0 3.302957 -0.475930 -0.432873 18 6 0 1.482750 2.391190 -0.693398 19 8 0 1.558519 3.603595 -0.573639 20 6 0 0.968348 0.153721 -1.082827 21 1 0 0.679841 -0.685922 -1.720318 22 6 0 0.413187 1.443932 -1.111962 23 1 0 -0.416180 1.776578 -1.740578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490279 0.000000 3 C 2.514697 2.715013 0.000000 4 C 1.522860 2.517456 1.490219 0.000000 5 H 1.123505 2.147844 3.193257 2.175425 0.000000 6 H 1.125044 2.131439 3.340555 2.172224 1.798016 7 H 2.180403 3.367512 2.159918 1.120881 2.302563 8 H 2.167062 3.154638 2.112006 1.126969 2.977217 9 H 3.497505 3.803006 1.101503 2.217534 4.045520 10 H 2.206402 1.102315 3.809197 3.512449 2.534396 11 C 2.913610 2.401629 1.396389 2.481438 3.776222 12 H 4.012726 3.398003 2.180594 3.464856 4.864933 13 C 2.511326 1.395313 2.394297 2.864822 3.367317 14 H 3.492692 2.176397 3.396750 3.956683 4.301816 15 O 4.659897 3.768281 3.661715 4.689068 4.837629 16 C 3.903329 2.881716 3.741544 4.371211 3.957028 17 O 4.662931 3.437881 4.811202 5.363345 4.707406 18 C 4.256965 3.790883 2.779716 3.888837 4.424146 19 O 5.235285 4.867033 3.313117 4.588001 5.459223 20 C 2.700720 2.168597 2.929128 3.182595 2.575812 21 H 2.668096 2.402195 3.666473 3.492818 2.144336 22 C 3.005927 2.898098 2.160090 2.762176 3.005925 23 H 3.196576 3.558249 2.396076 2.674276 3.005340 6 7 8 9 10 6 H 0.000000 7 H 2.810897 0.000000 8 H 2.275393 1.804566 0.000000 9 H 4.295965 2.475280 2.655952 0.000000 10 H 2.546920 4.268173 4.105001 4.888673 0.000000 11 C 3.613354 3.409925 2.878215 2.170323 3.399593 12 H 4.669244 4.322655 3.729732 2.521359 4.305094 13 C 3.085222 3.873445 3.314033 3.396395 2.165561 14 H 3.924795 4.974592 4.317199 4.312124 2.507944 15 O 5.684517 5.118419 5.600003 4.014082 4.216285 16 C 4.867677 4.846515 5.327439 4.403763 3.060771 17 O 5.486909 5.913612 6.256002 5.541269 3.247136 18 C 5.340588 4.134897 4.813976 2.864956 4.516759 19 O 6.290740 4.748050 5.391163 2.993014 5.664366 20 C 3.755663 3.504885 4.235215 3.665430 2.582292 21 H 3.600291 3.660681 4.535077 4.443084 2.484240 22 C 4.126569 2.884493 3.829078 2.548695 3.664772 23 H 4.269826 2.363428 3.731440 2.501392 4.353962 11 12 13 14 15 11 C 0.000000 12 H 1.100247 0.000000 13 C 1.400598 2.173705 0.000000 14 H 2.171108 2.504763 1.101196 0.000000 15 O 3.266286 3.357637 3.354474 3.542526 0.000000 16 C 3.348075 3.798357 2.901363 3.106407 1.409027 17 O 4.204336 4.571299 3.464706 3.314360 2.234628 18 C 2.879177 3.054126 3.443411 3.989542 1.409027 19 O 3.472328 3.322918 4.332996 4.824657 2.235478 20 C 3.035982 3.824793 2.703009 3.375054 2.360883 21 H 3.903291 4.795987 3.369974 4.032191 3.338084 22 C 2.711500 3.377665 3.059879 3.896061 2.359198 23 H 3.382996 4.076182 3.883655 4.827358 3.350162 16 17 18 19 20 16 C 0.000000 17 O 1.220408 0.000000 18 C 2.278269 3.406084 0.000000 19 O 3.406571 4.439077 1.220659 0.000000 20 C 1.489794 2.503857 2.328633 3.536836 0.000000 21 H 2.247400 2.929565 3.341832 4.526246 1.092991 22 C 2.326929 3.535224 1.488777 2.503142 1.404884 23 H 3.352799 4.540470 2.253945 2.932435 2.232313 21 22 23 21 H 0.000000 22 C 2.231027 0.000000 23 H 2.695474 1.092548 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 -2.368433 -0.717280 -0.611574 2 6 0 -1.336081 -1.380555 0.234149 3 6 0 -1.272784 1.331194 0.351242 4 6 0 -2.432654 0.791193 -0.412861 5 1 0 -2.176994 -0.948044 -1.694331 6 1 0 -3.369875 -1.167909 -0.367095 7 1 0 -2.533525 1.307938 -1.402394 8 1 0 -3.357722 1.040567 0.180536 9 1 0 -1.086384 2.414039 0.273713 10 1 0 -1.230585 -2.469353 0.098179 11 6 0 -0.814788 0.617419 1.460597 12 1 0 -0.274796 1.117773 2.278276 13 6 0 -0.875450 -0.780829 1.406773 14 1 0 -0.413320 -1.382090 2.205243 15 8 0 2.152674 0.043659 0.222214 16 6 0 1.495639 -1.117459 -0.231069 17 8 0 2.003746 -2.181657 0.083105 18 6 0 1.435312 1.159916 -0.251831 19 8 0 1.892586 2.255725 0.031211 20 6 0 0.300238 -0.720027 -1.026398 21 1 0 -0.079365 -1.377023 -1.813092 22 6 0 0.257840 0.684215 -1.028829 23 1 0 -0.202520 1.315557 -1.792463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2586057 0.8583645 0.6516004 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7173241812 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.506680873552E-01 A.U. after 15 cycles Convg = 0.4960D-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 -0.000777663 0.000605726 -0.000593182 2 6 0.001542567 0.001852078 0.003510386 3 6 0.001827295 -0.000476144 0.004186456 4 6 0.000280119 -0.000644429 0.000303194 5 1 -0.000737008 -0.000669580 0.000119189 6 1 0.000179237 0.000397126 0.000828645 7 1 0.000757831 0.000056886 -0.000433020 8 1 -0.000685285 0.000212050 -0.000642200 9 1 -0.000187529 0.000238600 0.000063341 10 1 0.000489733 0.000252214 -0.000305089 11 6 -0.001092678 -0.002830136 -0.003023601 12 1 -0.000508353 0.000104142 -0.000124432 13 6 -0.001641964 0.000853600 -0.002398914 14 1 -0.000362229 -0.000424569 -0.000633006 15 8 -0.000203926 -0.000040638 0.000151368 16 6 0.000402045 -0.000464616 0.000229003 17 8 0.000035061 0.000013791 -0.000002870 18 6 0.000542403 0.000380772 -0.000928688 19 8 -0.000098385 0.000016222 0.000365676 20 6 0.001499309 -0.002008630 -0.000922478 21 1 0.000131494 -0.000602323 0.000360029 22 6 -0.001353432 0.003214678 0.000238845 23 1 -0.000038641 -0.000036820 -0.000348654 ------------------------------------------------------------------- Cartesian Forces: Max 0.004186456 RMS 0.001177423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003669188 RMS 0.000551722 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05127 0.00114 0.00199 0.00407 0.00643 Eigenvalues --- 0.00808 0.01050 0.01198 0.01458 0.01855 Eigenvalues --- 0.01921 0.02010 0.02531 0.02691 0.02834 Eigenvalues --- 0.02932 0.03013 0.03144 0.03579 0.03733 Eigenvalues --- 0.03765 0.03833 0.04184 0.05613 0.05936 Eigenvalues --- 0.06361 0.06879 0.07173 0.07278 0.07312 Eigenvalues --- 0.08396 0.09890 0.10062 0.10472 0.10824 Eigenvalues --- 0.11290 0.11937 0.15123 0.16104 0.21428 Eigenvalues --- 0.25845 0.25943 0.26329 0.28797 0.30547 Eigenvalues --- 0.30776 0.31717 0.31944 0.32091 0.32249 Eigenvalues --- 0.32330 0.33171 0.35853 0.36989 0.39471 Eigenvalues --- 0.40459 0.40801 0.41149 0.46781 0.49914 Eigenvalues --- 0.55680 1.10526 1.11357 Eigenvectors required to have negative eigenvalues: R11 R7 R14 R15 D20 1 -0.54592 -0.43108 -0.30413 -0.22678 -0.14717 D40 D32 R17 D33 R26 1 0.14564 0.12730 -0.12700 0.12390 0.11541 RFO step: Lambda0=4.788844218D-06 Lambda=-9.55913276D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04296681 RMS(Int)= 0.00132549 Iteration 2 RMS(Cart)= 0.00157061 RMS(Int)= 0.00030648 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00030648 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81622 0.00089 0.00000 -0.00093 -0.00085 2.81537 R2 2.87779 -0.00054 0.00000 0.00092 0.00096 2.87875 R3 2.12312 0.00005 0.00000 -0.00052 -0.00052 2.12259 R4 2.12603 0.00001 0.00000 0.00130 0.00130 2.12733 R5 2.08307 0.00031 0.00000 0.00144 0.00159 2.08467 R6 2.63676 -0.00367 0.00000 -0.00685 -0.00671 2.63005 R7 4.09806 0.00042 0.00000 -0.01382 -0.01395 4.08410 R8 2.81611 0.00009 0.00000 -0.00066 -0.00071 2.81540 R9 2.08154 0.00049 0.00000 0.00230 0.00248 2.08402 R10 2.63879 -0.00326 0.00000 -0.00915 -0.00912 2.62967 R11 4.08198 0.00049 0.00000 0.00758 0.00741 4.08939 R12 2.11816 0.00003 0.00000 0.00233 0.00233 2.12049 R13 2.12966 0.00001 0.00000 -0.00106 -0.00106 2.12860 R14 4.81634 -0.00005 0.00000 0.01817 0.01813 4.83447 R15 4.87983 -0.00028 0.00000 -0.03076 -0.03072 4.84911 R16 2.07917 -0.00023 0.00000 0.00074 0.00074 2.07991 R17 2.64675 -0.00196 0.00000 -0.00735 -0.00717 2.63957 R18 2.08096 -0.00054 0.00000 -0.00105 -0.00105 2.07991 R19 2.66267 0.00026 0.00000 0.00034 0.00048 2.66316 R20 2.66267 0.00027 0.00000 0.00091 0.00106 2.66374 R21 2.30624 0.00002 0.00000 0.00019 0.00019 2.30642 R22 2.81530 0.00022 0.00000 0.00013 0.00007 2.81537 R23 2.30671 0.00005 0.00000 -0.00001 -0.00001 2.30670 R24 2.81338 0.00027 0.00000 -0.00033 -0.00037 2.81301 R25 2.06545 0.00022 0.00000 0.00038 0.00038 2.06583 R26 2.65485 0.00252 0.00000 0.00224 0.00184 2.65669 R27 2.06462 0.00022 0.00000 0.00047 0.00047 2.06509 A1 1.97798 -0.00047 0.00000 0.00489 0.00314 1.98112 A2 1.91501 0.00020 0.00000 -0.00241 -0.00189 1.91312 A3 1.89128 0.00016 0.00000 -0.00857 -0.00807 1.88321 A4 1.91388 0.00037 0.00000 0.00688 0.00732 1.92121 A5 1.90802 -0.00016 0.00000 -0.00481 -0.00422 1.90379 A6 1.85337 -0.00008 0.00000 0.00376 0.00349 1.85686 A7 2.02184 0.00026 0.00000 0.00061 0.00088 2.02272 A8 2.11100 -0.00037 0.00000 -0.00472 -0.00530 2.10570 A9 1.62809 0.00070 0.00000 0.00770 0.00739 1.63548 A10 2.09049 0.00011 0.00000 0.00119 0.00148 2.09197 A11 1.67950 -0.00025 0.00000 0.01072 0.01093 1.69042 A12 2.03963 0.00001 0.00000 -0.00613 -0.00586 2.03377 A13 2.06849 -0.00043 0.00000 0.01637 0.01582 2.08431 A14 1.68644 0.00056 0.00000 -0.02756 -0.02791 1.65853 A15 2.09776 0.00048 0.00000 -0.00295 -0.00279 2.09497 A16 1.69316 -0.00027 0.00000 0.00374 0.00403 1.69719 A17 1.97471 -0.00007 0.00000 0.00516 0.00321 1.97793 A18 1.92331 0.00016 0.00000 -0.00425 -0.00369 1.91962 A19 1.89918 -0.00009 0.00000 0.00570 0.00620 1.90538 A20 1.93440 0.00001 0.00000 -0.00927 -0.00866 1.92574 A21 1.86368 0.00003 0.00000 0.00746 0.00796 1.87165 A22 1.86393 -0.00004 0.00000 -0.00465 -0.00491 1.85903 A23 2.11640 -0.00085 0.00000 -0.00776 -0.00755 2.10885 A24 2.05507 0.00085 0.00000 0.00721 0.00674 2.06181 A25 2.09881 0.00002 0.00000 0.00125 0.00149 2.10030 A26 2.06654 0.00070 0.00000 -0.00259 -0.00294 2.06360 A27 2.10974 -0.00100 0.00000 -0.00464 -0.00446 2.10528 A28 2.09330 0.00034 0.00000 0.00805 0.00823 2.10153 A29 1.88304 0.00064 0.00000 0.00102 0.00107 1.88411 A30 2.02820 0.00005 0.00000 0.00060 0.00068 2.02888 A31 1.90294 -0.00016 0.00000 -0.00070 -0.00087 1.90206 A32 2.35199 0.00011 0.00000 0.00011 0.00019 2.35218 A33 2.02913 0.00000 0.00000 0.00008 0.00014 2.02927 A34 1.90193 -0.00003 0.00000 -0.00041 -0.00057 1.90136 A35 2.35201 0.00003 0.00000 0.00048 0.00053 2.35254 A36 1.78634 0.00026 0.00000 -0.01959 -0.01935 1.76699 A37 1.54402 0.00001 0.00000 0.00446 0.00452 1.54854 A38 1.85739 -0.00053 0.00000 0.00990 0.00952 1.86691 A39 1.63330 0.00008 0.00000 -0.03058 -0.03030 1.60300 A40 1.26648 -0.00005 0.00000 0.01098 0.01110 1.27758 A41 2.29160 -0.00038 0.00000 0.01501 0.01438 2.30598 A42 2.09736 -0.00025 0.00000 0.00010 0.00011 2.09748 A43 1.86689 -0.00010 0.00000 0.00027 0.00043 1.86732 A44 2.20074 0.00049 0.00000 0.00137 0.00121 2.20195 A45 1.70246 0.00049 0.00000 0.01581 0.01597 1.71843 A46 1.89616 -0.00060 0.00000 -0.00881 -0.00920 1.88696 A47 1.54569 0.00016 0.00000 0.00225 0.00241 1.54811 A48 1.50429 0.00040 0.00000 0.02329 0.02353 1.52782 A49 2.33704 -0.00047 0.00000 -0.00923 -0.00975 2.32728 A50 1.31064 0.00010 0.00000 -0.00566 -0.00549 1.30515 A51 1.86984 -0.00036 0.00000 -0.00006 0.00005 1.86989 A52 2.10994 0.00003 0.00000 -0.00330 -0.00331 2.10663 A53 2.20374 0.00032 0.00000 -0.00066 -0.00076 2.20299 D1 -3.10678 -0.00007 0.00000 0.07105 0.07125 -3.03553 D2 0.40048 -0.00014 0.00000 0.07931 0.07937 0.47985 D3 -1.33213 -0.00021 0.00000 0.06269 0.06285 -1.26928 D4 -0.96104 0.00023 0.00000 0.08164 0.08159 -0.87945 D5 2.54622 0.00016 0.00000 0.08989 0.08971 2.63593 D6 0.81361 0.00009 0.00000 0.07327 0.07319 0.88680 D7 1.05545 0.00033 0.00000 0.08005 0.08027 1.13573 D8 -1.72047 0.00026 0.00000 0.08830 0.08839 -1.63208 D9 2.83011 0.00019 0.00000 0.07168 0.07187 2.90197 D10 0.21718 -0.00031 0.00000 -0.11090 -0.11089 0.10629 D11 2.39369 -0.00023 0.00000 -0.12258 -0.12275 2.27094 D12 -1.85124 -0.00024 0.00000 -0.12727 -0.12717 -1.97841 D13 -1.92919 -0.00052 0.00000 -0.11636 -0.11618 -2.04537 D14 0.24733 -0.00043 0.00000 -0.12803 -0.12804 0.11929 D15 2.28558 -0.00045 0.00000 -0.13273 -0.13246 2.15312 D16 2.32872 -0.00053 0.00000 -0.12202 -0.12211 2.20661 D17 -1.77795 -0.00045 0.00000 -0.13370 -0.13397 -1.91192 D18 0.26030 -0.00046 0.00000 -0.13839 -0.13838 0.12192 D19 -0.56490 0.00010 0.00000 -0.00856 -0.00830 -0.57321 D20 2.75330 -0.00017 0.00000 -0.01468 -0.01449 2.73881 D21 2.95652 0.00000 0.00000 0.00020 0.00033 2.95686 D22 -0.00846 -0.00027 0.00000 -0.00592 -0.00585 -0.01432 D23 1.13890 0.00070 0.00000 0.00628 0.00612 1.14502 D24 -1.82608 0.00043 0.00000 0.00016 -0.00007 -1.82615 D25 2.99841 -0.00006 0.00000 0.02780 0.02730 3.02571 D26 -1.18019 -0.00029 0.00000 0.02704 0.02661 -1.15358 D27 1.04222 0.00013 0.00000 0.03195 0.03142 1.07364 D28 0.87552 0.00023 0.00000 0.02989 0.02987 0.90538 D29 2.98009 0.00000 0.00000 0.02913 0.02918 3.00928 D30 -1.08067 0.00042 0.00000 0.03404 0.03399 -1.04669 D31 2.82629 0.00034 0.00000 0.06923 0.06912 2.89541 D32 0.65580 0.00016 0.00000 0.07818 0.07829 0.73409 D33 -1.36801 0.00020 0.00000 0.08429 0.08414 -1.28387 D34 -0.72620 0.00061 0.00000 0.08680 0.08692 -0.63928 D35 -2.89669 0.00044 0.00000 0.09575 0.09608 -2.80060 D36 1.36269 0.00047 0.00000 0.10186 0.10193 1.46463 D37 1.04898 0.00053 0.00000 0.07897 0.07868 1.12766 D38 -1.12151 0.00035 0.00000 0.08792 0.08785 -1.03366 D39 3.13787 0.00039 0.00000 0.09402 0.09370 -3.05162 D40 -2.70326 0.00015 0.00000 -0.00808 -0.00840 -2.71166 D41 0.60992 -0.00002 0.00000 -0.01284 -0.01317 0.59675 D42 0.01340 0.00031 0.00000 0.00954 0.00950 0.02290 D43 -2.95660 0.00014 0.00000 0.00478 0.00473 -2.95187 D44 1.80866 -0.00024 0.00000 0.01793 0.01812 1.82678 D45 -1.16134 -0.00041 0.00000 0.01317 0.01335 -1.14799 D46 -3.09859 0.00006 0.00000 0.00989 0.01046 -3.08813 D47 -1.16134 -0.00028 0.00000 0.01395 0.01450 -1.14684 D48 1.07312 -0.00002 0.00000 0.01211 0.01254 1.08566 D49 -1.00590 -0.00032 0.00000 0.02174 0.02176 -0.98415 D50 0.93135 -0.00067 0.00000 0.02580 0.02579 0.95714 D51 -3.11738 -0.00040 0.00000 0.02396 0.02384 -3.09354 D52 0.04477 -0.00013 0.00000 -0.02353 -0.02361 0.02116 D53 3.01147 0.00000 0.00000 -0.01878 -0.01876 2.99271 D54 -2.92703 -0.00020 0.00000 -0.02731 -0.02743 -2.95446 D55 0.03967 -0.00008 0.00000 -0.02256 -0.02257 0.01710 D56 3.12706 0.00027 0.00000 0.00213 0.00224 3.12930 D57 -0.00436 0.00019 0.00000 0.00172 0.00181 -0.00255 D58 -3.11512 -0.00038 0.00000 -0.01475 -0.01490 -3.13002 D59 0.01254 -0.00012 0.00000 -0.00562 -0.00572 0.00681 D60 -1.95497 0.00032 0.00000 0.00014 0.00032 -1.95466 D61 -2.36682 0.00024 0.00000 0.00134 0.00145 -2.36538 D62 2.66169 0.00022 0.00000 0.00665 0.00660 2.66829 D63 -0.00588 -0.00019 0.00000 0.00304 0.00298 -0.00290 D64 1.19948 0.00023 0.00000 -0.00038 -0.00022 1.19925 D65 0.78763 0.00015 0.00000 0.00082 0.00091 0.78853 D66 -0.46704 0.00013 0.00000 0.00614 0.00606 -0.46098 D67 -3.13462 -0.00028 0.00000 0.00252 0.00244 -3.13218 D68 1.94240 -0.00054 0.00000 0.00416 0.00391 1.94631 D69 2.33933 -0.00042 0.00000 0.00630 0.00616 2.34549 D70 -0.01630 0.00001 0.00000 0.00757 0.00764 -0.00866 D71 -2.72025 -0.00004 0.00000 0.01584 0.01583 -2.70441 D72 -1.21679 -0.00021 0.00000 0.01568 0.01550 -1.20129 D73 -0.81986 -0.00009 0.00000 0.01783 0.01774 -0.80212 D74 3.10769 0.00034 0.00000 0.01910 0.01922 3.12691 D75 0.40375 0.00028 0.00000 0.02737 0.02742 0.43117 D76 0.09040 -0.00003 0.00000 -0.03828 -0.03818 0.05222 D77 0.14049 0.00016 0.00000 -0.05367 -0.05357 0.08693 D78 1.91283 0.00014 0.00000 -0.02400 -0.02387 1.88897 D79 -1.69672 0.00009 0.00000 -0.03369 -0.03346 -1.73018 D80 0.12431 -0.00030 0.00000 -0.05578 -0.05590 0.06840 D81 0.17440 -0.00011 0.00000 -0.07118 -0.07129 0.10311 D82 1.94674 -0.00013 0.00000 -0.04151 -0.04159 1.90515 D83 -1.66282 -0.00018 0.00000 -0.05120 -0.05118 -1.71400 D84 -1.80931 -0.00006 0.00000 -0.02054 -0.02059 -1.82990 D85 -1.75922 0.00013 0.00000 -0.03593 -0.03598 -1.79520 D86 0.01312 0.00010 0.00000 -0.00626 -0.00627 0.00684 D87 2.68675 0.00006 0.00000 -0.01595 -0.01586 2.67088 D88 1.84250 -0.00022 0.00000 -0.02396 -0.02408 1.81842 D89 1.89259 -0.00004 0.00000 -0.03935 -0.03947 1.85312 D90 -2.61825 -0.00006 0.00000 -0.00968 -0.00977 -2.62802 D91 0.05537 -0.00010 0.00000 -0.01937 -0.01936 0.03602 Item Value Threshold Converged? Maximum Force 0.003669 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.211781 0.001800 NO RMS Displacement 0.042929 0.001200 NO Predicted change in Energy=-6.229035D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.324068 -0.735905 0.067253 2 6 0 0.065235 -0.864165 0.589721 3 6 0 -0.877808 1.677807 0.626304 4 6 0 -1.881322 0.678613 0.163476 5 1 0 -1.361195 -1.093399 -0.996919 6 1 0 -1.981952 -1.431640 0.659216 7 1 0 -2.313312 0.988692 -0.824642 8 1 0 -2.731077 0.691907 0.902757 9 1 0 -1.140798 2.739958 0.488908 10 1 0 0.545747 -1.846504 0.444544 11 6 0 0.058870 1.310972 1.587821 12 1 0 0.530133 2.067431 2.233644 13 6 0 0.534430 -0.002335 1.576687 14 1 0 1.373805 -0.296409 2.225057 15 8 0 2.657915 1.640808 -0.411680 16 6 0 2.362480 0.284473 -0.654894 17 8 0 3.276072 -0.506261 -0.482483 18 6 0 1.495888 2.393040 -0.677730 19 8 0 1.587696 3.600775 -0.526260 20 6 0 0.943354 0.168743 -1.093387 21 1 0 0.631958 -0.660786 -1.733685 22 6 0 0.408523 1.468871 -1.101311 23 1 0 -0.414423 1.824791 -1.726040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489828 0.000000 3 C 2.517477 2.711510 0.000000 4 C 1.523368 2.520105 1.489845 0.000000 5 H 1.123228 2.145851 3.247783 2.181071 0.000000 6 H 1.125734 2.125519 3.299830 2.170035 1.800702 7 H 2.179064 3.330314 2.154250 1.122115 2.295933 8 H 2.171725 3.215387 2.117317 1.126409 2.944938 9 H 3.506139 3.801892 1.102818 2.214369 4.117145 10 H 2.207258 1.103159 3.805301 3.513670 2.506275 11 C 2.900750 2.393212 1.391563 2.488570 3.805057 12 H 3.998751 3.393062 2.172015 3.468361 4.899439 13 C 2.504103 1.391760 2.391760 2.880401 3.377464 14 H 3.482498 2.170029 3.394599 3.974498 4.300761 15 O 4.662010 3.741615 3.685121 4.675607 4.896084 16 C 3.892725 2.854080 3.752641 4.339923 3.985131 17 O 4.638560 3.403996 4.822269 5.331032 4.702512 18 C 4.277552 3.776584 2.801160 3.879747 4.518856 19 O 5.257131 4.847575 3.332405 4.587903 5.563519 20 C 2.703086 2.161213 2.924250 3.133443 2.629306 21 H 2.659899 2.400157 3.649378 3.421956 2.168556 22 C 3.037836 2.901808 2.164013 2.732688 3.115770 23 H 3.255844 3.580964 2.402051 2.652506 3.153383 6 7 8 9 10 6 H 0.000000 7 H 2.858259 0.000000 8 H 2.264940 1.801809 0.000000 9 H 4.258964 2.483372 2.625790 0.000000 10 H 2.570498 4.221776 4.170260 4.886926 0.000000 11 C 3.542482 3.398690 2.938768 2.165367 3.393197 12 H 4.586163 4.313001 3.781378 2.507670 4.303488 13 C 3.035925 3.854627 3.405831 3.392613 2.163986 14 H 3.873204 4.954491 4.424399 4.307780 2.501739 15 O 5.667020 5.030795 5.627557 4.055787 4.166020 16 C 4.852424 4.731572 5.341966 4.428391 3.008380 17 O 5.459544 5.795962 6.280154 5.566891 3.179671 18 C 5.339567 4.062485 4.822761 2.904050 4.487316 19 O 6.282749 4.704240 5.399574 3.035828 5.630361 20 C 3.766995 3.369037 4.214229 3.668582 2.566037 21 H 3.626667 3.495963 4.482255 4.432567 2.481541 22 C 4.150516 2.777679 3.804871 2.558291 3.660630 23 H 4.330235 2.262158 3.682510 2.504225 4.371701 11 12 13 14 15 11 C 0.000000 12 H 1.100640 0.000000 13 C 1.396801 2.171530 0.000000 14 H 2.172279 2.509900 1.100643 0.000000 15 O 3.295729 3.421580 3.341065 3.514844 0.000000 16 C 3.374920 3.857472 2.898962 3.099842 1.409283 17 O 4.235431 4.641274 3.465650 3.315634 2.235405 18 C 2.892855 3.084608 3.427042 3.959067 1.409590 19 O 3.471289 3.329663 4.302808 4.775305 2.236061 20 C 3.045631 3.852908 2.706618 3.378420 2.360385 21 H 3.904953 4.815936 3.376631 4.044100 3.339092 22 C 2.716361 3.390426 3.058099 3.887506 2.359008 23 H 3.386692 4.078009 3.891878 4.827879 3.346738 16 17 18 19 20 16 C 0.000000 17 O 1.220507 0.000000 18 C 2.279815 3.407803 0.000000 19 O 3.408033 4.440751 1.220653 0.000000 20 C 1.489828 2.504078 2.329284 3.537746 0.000000 21 H 2.247668 2.929287 3.344738 4.531248 1.093192 22 C 2.328097 3.536514 1.488581 2.503228 1.405859 23 H 3.351287 4.538721 2.251921 2.932928 2.233003 21 22 23 21 H 0.000000 22 C 2.232769 0.000000 23 H 2.696862 1.092797 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 -2.375602 -0.741405 -0.572390 2 6 0 -1.315561 -1.370648 0.264241 3 6 0 -1.287549 1.339807 0.334466 4 6 0 -2.409780 0.778028 -0.468430 5 1 0 -2.244065 -1.051721 -1.643858 6 1 0 -3.368791 -1.155317 -0.241436 7 1 0 -2.421029 1.232494 -1.494332 8 1 0 -3.368555 1.093074 0.031863 9 1 0 -1.116754 2.426014 0.249661 10 1 0 -1.186620 -2.459183 0.140035 11 6 0 -0.835950 0.649158 1.454962 12 1 0 -0.325473 1.176826 2.274955 13 6 0 -0.862998 -0.747021 1.423237 14 1 0 -0.388301 -1.331806 2.225798 15 8 0 2.154305 0.028419 0.216055 16 6 0 1.483538 -1.125441 -0.236447 17 8 0 1.981425 -2.195741 0.073719 18 6 0 1.445550 1.154015 -0.250468 19 8 0 1.906845 2.244304 0.046973 20 6 0 0.289050 -0.713347 -1.025728 21 1 0 -0.104893 -1.367267 -1.808203 22 6 0 0.263508 0.692276 -1.028574 23 1 0 -0.181359 1.328491 -1.797684 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2562157 0.8602670 0.6528093 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7972717044 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.512843355137E-01 A.U. after 14 cycles Convg = 0.9249D-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 -0.001199505 0.000099579 0.000239695 2 6 0.000507893 -0.001897704 -0.000171776 3 6 -0.001482318 0.001283840 -0.000201890 4 6 -0.000174663 -0.000600828 -0.000662388 5 1 -0.000966584 0.000009017 0.000215204 6 1 0.000137661 0.000135174 0.000223826 7 1 0.000238209 -0.000062606 -0.000030899 8 1 -0.000076682 -0.000139101 -0.000190512 9 1 -0.000073360 -0.000316312 0.000026847 10 1 0.000089496 0.000367524 0.000002417 11 6 0.000787357 0.000817809 0.001010225 12 1 0.000041739 0.000026255 0.000014925 13 6 0.000503543 -0.000773863 0.000205610 14 1 0.000072076 0.000124392 0.000045811 15 8 -0.000227337 -0.000029666 0.000101640 16 6 0.000374192 0.000311654 0.000033633 17 8 -0.000138082 0.000208315 -0.000023040 18 6 0.000585206 -0.000129874 0.000194167 19 8 0.000127748 -0.000215724 -0.000138507 20 6 0.001461230 -0.001316163 -0.000800306 21 1 -0.000031909 -0.000253563 0.000233023 22 6 -0.000583660 0.002351604 -0.000215856 23 1 0.000027749 0.000000242 -0.000111849 ------------------------------------------------------------------- Cartesian Forces: Max 0.002351604 RMS 0.000616002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001882736 RMS 0.000326057 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 31 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05072 0.00002 0.00210 0.00580 0.00670 Eigenvalues --- 0.00799 0.01062 0.01395 0.01485 0.01821 Eigenvalues --- 0.01933 0.02011 0.02522 0.02689 0.02817 Eigenvalues --- 0.02933 0.03017 0.03146 0.03581 0.03733 Eigenvalues --- 0.03769 0.03835 0.04178 0.05596 0.05911 Eigenvalues --- 0.06379 0.06884 0.07163 0.07256 0.07311 Eigenvalues --- 0.08399 0.09904 0.10083 0.10477 0.10828 Eigenvalues --- 0.11289 0.11947 0.15124 0.16190 0.21439 Eigenvalues --- 0.25846 0.25949 0.26377 0.28808 0.30574 Eigenvalues --- 0.30814 0.31726 0.31945 0.32093 0.32250 Eigenvalues --- 0.32330 0.33195 0.35949 0.37024 0.39577 Eigenvalues --- 0.40460 0.40861 0.41282 0.46950 0.50213 Eigenvalues --- 0.55866 1.10526 1.11358 Eigenvectors required to have negative eigenvalues: R11 R7 R14 R15 D40 1 -0.54532 -0.44069 -0.30449 -0.23160 0.14371 D20 R17 D32 D33 D90 1 -0.13655 -0.12588 0.12540 0.12257 0.11535 RFO step: Lambda0=4.885804323D-06 Lambda=-4.41779842D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05061571 RMS(Int)= 0.00135386 Iteration 2 RMS(Cart)= 0.00166231 RMS(Int)= 0.00045713 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00045713 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81537 0.00167 0.00000 0.00163 0.00152 2.81689 R2 2.87875 0.00011 0.00000 0.00023 0.00025 2.87900 R3 2.12259 -0.00017 0.00000 -0.00106 -0.00106 2.12153 R4 2.12733 -0.00005 0.00000 0.00074 0.00074 2.12806 R5 2.08467 -0.00036 0.00000 -0.00277 -0.00223 2.08244 R6 2.63005 0.00068 0.00000 0.00973 0.01004 2.64008 R7 4.08410 0.00072 0.00000 0.00359 0.00288 4.08698 R8 2.81540 0.00097 0.00000 -0.00085 -0.00072 2.81468 R9 2.08402 -0.00028 0.00000 -0.00071 -0.00018 2.08384 R10 2.62967 0.00128 0.00000 0.01526 0.01556 2.64524 R11 4.08939 0.00057 0.00000 -0.01837 -0.01912 4.07028 R12 2.12049 -0.00008 0.00000 0.00034 0.00034 2.12083 R13 2.12860 -0.00007 0.00000 -0.00041 -0.00041 2.12819 R14 4.83447 0.00014 0.00000 -0.00602 -0.00579 4.82868 R15 4.84911 0.00021 0.00000 -0.01116 -0.01098 4.83813 R16 2.07991 0.00004 0.00000 -0.00061 -0.00061 2.07930 R17 2.63957 0.00100 0.00000 0.00049 0.00114 2.64071 R18 2.07991 0.00005 0.00000 0.00008 0.00008 2.07999 R19 2.66316 -0.00001 0.00000 -0.00032 -0.00024 2.66292 R20 2.66374 -0.00005 0.00000 -0.00263 -0.00250 2.66123 R21 2.30642 -0.00024 0.00000 0.00019 0.00019 2.30662 R22 2.81537 0.00016 0.00000 -0.00287 -0.00294 2.81243 R23 2.30670 -0.00022 0.00000 -0.00022 -0.00022 2.30648 R24 2.81301 0.00024 0.00000 0.00193 0.00193 2.81494 R25 2.06583 0.00007 0.00000 -0.00085 -0.00085 2.06498 R26 2.65669 0.00188 0.00000 0.00637 0.00556 2.66225 R27 2.06509 0.00004 0.00000 0.00099 0.00099 2.06608 A1 1.98112 0.00000 0.00000 0.00139 0.00000 1.98113 A2 1.91312 0.00053 0.00000 0.00858 0.00905 1.92217 A3 1.88321 -0.00006 0.00000 -0.00643 -0.00605 1.87716 A4 1.92121 -0.00055 0.00000 -0.00381 -0.00366 1.91754 A5 1.90379 0.00019 0.00000 0.00222 0.00289 1.90668 A6 1.85686 -0.00010 0.00000 -0.00229 -0.00248 1.85438 A7 2.02272 0.00037 0.00000 0.00637 0.00637 2.02909 A8 2.10570 -0.00031 0.00000 -0.00917 -0.00966 2.09604 A9 1.63548 0.00058 0.00000 0.00775 0.00738 1.64286 A10 2.09197 -0.00006 0.00000 -0.00044 0.00012 2.09209 A11 1.69042 -0.00041 0.00000 0.00795 0.00778 1.69820 A12 2.03377 0.00013 0.00000 -0.01453 -0.01450 2.01927 A13 2.08431 -0.00023 0.00000 0.01232 0.01197 2.09628 A14 1.65853 0.00046 0.00000 0.00816 0.00786 1.66639 A15 2.09497 0.00010 0.00000 -0.00207 -0.00167 2.09329 A16 1.69719 -0.00033 0.00000 -0.00336 -0.00373 1.69346 A17 1.97793 0.00037 0.00000 0.00197 0.00083 1.97875 A18 1.91962 -0.00023 0.00000 0.00163 0.00177 1.92139 A19 1.90538 -0.00013 0.00000 -0.00094 -0.00040 1.90498 A20 1.92574 0.00007 0.00000 -0.00518 -0.00483 1.92091 A21 1.87165 -0.00017 0.00000 0.00223 0.00258 1.87423 A22 1.85903 0.00008 0.00000 0.00024 0.00006 1.85909 A23 2.10885 0.00008 0.00000 -0.00214 -0.00199 2.10686 A24 2.06181 -0.00016 0.00000 -0.00569 -0.00609 2.05572 A25 2.10030 0.00008 0.00000 0.00529 0.00538 2.10568 A26 2.06360 0.00022 0.00000 -0.00105 -0.00143 2.06217 A27 2.10528 0.00003 0.00000 0.00151 0.00164 2.10692 A28 2.10153 -0.00025 0.00000 -0.00240 -0.00225 2.09927 A29 1.88411 0.00041 0.00000 0.00013 -0.00003 1.88408 A30 2.02888 -0.00009 0.00000 -0.00124 -0.00108 2.02780 A31 1.90206 0.00003 0.00000 0.00086 0.00054 1.90261 A32 2.35218 0.00006 0.00000 0.00041 0.00057 2.35275 A33 2.02927 -0.00016 0.00000 -0.00097 -0.00087 2.02840 A34 1.90136 0.00008 0.00000 0.00198 0.00176 1.90312 A35 2.35254 0.00008 0.00000 -0.00105 -0.00096 2.35159 A36 1.76699 0.00014 0.00000 -0.03309 -0.03251 1.73448 A37 1.54854 -0.00011 0.00000 -0.00327 -0.00291 1.54563 A38 1.86691 -0.00001 0.00000 0.01642 0.01530 1.88221 A39 1.60300 0.00022 0.00000 -0.05345 -0.05265 1.55036 A40 1.27758 -0.00003 0.00000 0.01938 0.02015 1.29773 A41 2.30598 -0.00010 0.00000 0.01840 0.01619 2.32216 A42 2.09748 0.00018 0.00000 0.01231 0.01203 2.10950 A43 1.86732 -0.00020 0.00000 0.00064 0.00083 1.86815 A44 2.20195 0.00003 0.00000 -0.00354 -0.00345 2.19850 A45 1.71843 0.00019 0.00000 0.04213 0.04273 1.76116 A46 1.88696 -0.00004 0.00000 -0.01478 -0.01587 1.87109 A47 1.54811 0.00002 0.00000 0.00870 0.00883 1.55693 A48 1.52782 0.00036 0.00000 0.06298 0.06379 1.59161 A49 2.32728 -0.00011 0.00000 -0.01238 -0.01486 2.31243 A50 1.30515 0.00003 0.00000 -0.01370 -0.01317 1.29198 A51 1.86989 -0.00032 0.00000 -0.00369 -0.00361 1.86628 A52 2.10663 0.00030 0.00000 -0.00090 -0.00161 2.10502 A53 2.20299 -0.00003 0.00000 -0.01132 -0.01121 2.19178 D1 -3.03553 0.00029 0.00000 0.07004 0.07055 -2.96498 D2 0.47985 0.00030 0.00000 0.07919 0.07928 0.55912 D3 -1.26928 0.00048 0.00000 0.06667 0.06739 -1.20190 D4 -0.87945 -0.00003 0.00000 0.07257 0.07266 -0.80679 D5 2.63593 -0.00002 0.00000 0.08172 0.08139 2.71731 D6 0.88680 0.00016 0.00000 0.06920 0.06950 0.95629 D7 1.13573 0.00010 0.00000 0.07085 0.07113 1.20686 D8 -1.63208 0.00011 0.00000 0.08001 0.07986 -1.55222 D9 2.90197 0.00029 0.00000 0.06749 0.06797 2.96995 D10 0.10629 -0.00024 0.00000 -0.09371 -0.09368 0.01261 D11 2.27094 -0.00006 0.00000 -0.09782 -0.09805 2.17289 D12 -1.97841 -0.00017 0.00000 -0.09715 -0.09720 -2.07561 D13 -2.04537 -0.00051 0.00000 -0.10304 -0.10274 -2.14811 D14 0.11929 -0.00033 0.00000 -0.10715 -0.10711 0.01217 D15 2.15312 -0.00044 0.00000 -0.10648 -0.10626 2.04686 D16 2.20661 -0.00019 0.00000 -0.09941 -0.09933 2.10727 D17 -1.91192 -0.00001 0.00000 -0.10352 -0.10371 -2.01563 D18 0.12192 -0.00012 0.00000 -0.10285 -0.10285 0.01906 D19 -0.57321 -0.00009 0.00000 -0.01925 -0.01902 -0.59223 D20 2.73881 -0.00009 0.00000 -0.00619 -0.00581 2.73299 D21 2.95686 -0.00017 0.00000 -0.01107 -0.01119 2.94566 D22 -0.01432 -0.00016 0.00000 0.00199 0.00202 -0.01230 D23 1.14502 0.00027 0.00000 -0.00712 -0.00765 1.13737 D24 -1.82615 0.00027 0.00000 0.00594 0.00557 -1.82059 D25 3.02571 -0.00061 0.00000 0.05110 0.05062 3.07633 D26 -1.15358 -0.00043 0.00000 0.05997 0.05968 -1.09390 D27 1.07364 -0.00044 0.00000 0.05839 0.05813 1.13177 D28 0.90538 -0.00033 0.00000 0.05785 0.05788 0.96326 D29 3.00928 -0.00015 0.00000 0.06672 0.06694 3.07622 D30 -1.04669 -0.00016 0.00000 0.06514 0.06539 -0.98130 D31 2.89541 0.00004 0.00000 0.07192 0.07143 2.96684 D32 0.73409 0.00001 0.00000 0.07230 0.07220 0.80630 D33 -1.28387 -0.00002 0.00000 0.07347 0.07321 -1.21066 D34 -0.63928 0.00007 0.00000 0.05985 0.05978 -0.57950 D35 -2.80060 0.00005 0.00000 0.06023 0.06056 -2.74005 D36 1.46463 0.00001 0.00000 0.06140 0.06156 1.52619 D37 1.12766 -0.00008 0.00000 0.06325 0.06264 1.19030 D38 -1.03366 -0.00011 0.00000 0.06363 0.06341 -0.97025 D39 -3.05162 -0.00014 0.00000 0.06481 0.06442 -2.98720 D40 -2.71166 0.00004 0.00000 -0.01688 -0.01709 -2.72876 D41 0.59675 0.00005 0.00000 -0.00020 -0.00030 0.59645 D42 0.02290 0.00008 0.00000 -0.03204 -0.03195 -0.00905 D43 -2.95187 0.00009 0.00000 -0.01536 -0.01516 -2.96703 D44 1.82678 -0.00025 0.00000 -0.02724 -0.02684 1.79994 D45 -1.14799 -0.00023 0.00000 -0.01056 -0.01005 -1.15804 D46 -3.08813 0.00060 0.00000 0.05071 0.05116 -3.03697 D47 -1.14684 0.00032 0.00000 0.05967 0.05980 -1.08703 D48 1.08566 0.00028 0.00000 0.04760 0.04768 1.13334 D49 -0.98415 0.00040 0.00000 0.06435 0.06432 -0.91982 D50 0.95714 0.00012 0.00000 0.07331 0.07297 1.03011 D51 -3.09354 0.00008 0.00000 0.06124 0.06084 -3.03270 D52 0.02116 -0.00007 0.00000 -0.01856 -0.01852 0.00264 D53 2.99271 -0.00004 0.00000 -0.03120 -0.03128 2.96143 D54 -2.95446 -0.00005 0.00000 -0.00123 -0.00101 -2.95547 D55 0.01710 -0.00003 0.00000 -0.01386 -0.01377 0.00333 D56 3.12930 -0.00001 0.00000 -0.02583 -0.02530 3.10400 D57 -0.00255 -0.00003 0.00000 -0.02880 -0.02842 -0.03097 D58 -3.13002 0.00005 0.00000 0.03125 0.03078 -3.09924 D59 0.00681 0.00004 0.00000 0.02399 0.02361 0.03042 D60 -1.95466 0.00002 0.00000 0.01804 0.01863 -1.93602 D61 -2.36538 0.00008 0.00000 0.02721 0.02774 -2.33763 D62 2.66829 0.00001 0.00000 0.03872 0.03902 2.70732 D63 -0.00290 0.00000 0.00000 0.02276 0.02252 0.01962 D64 1.19925 -0.00001 0.00000 0.01429 0.01469 1.21395 D65 0.78853 0.00005 0.00000 0.02346 0.02381 0.81234 D66 -0.46098 -0.00001 0.00000 0.03498 0.03508 -0.42590 D67 -3.13218 -0.00002 0.00000 0.01902 0.01858 -3.11359 D68 1.94631 -0.00010 0.00000 -0.01023 -0.01082 1.93549 D69 2.34549 -0.00009 0.00000 0.00080 0.00035 2.34584 D70 -0.00866 -0.00004 0.00000 -0.00969 -0.00946 -0.01813 D71 -2.70441 0.00010 0.00000 0.02531 0.02527 -2.67915 D72 -1.20129 -0.00012 0.00000 -0.01940 -0.01988 -1.22117 D73 -0.80212 -0.00011 0.00000 -0.00838 -0.00871 -0.81082 D74 3.12691 -0.00005 0.00000 -0.01887 -0.01852 3.10840 D75 0.43117 0.00008 0.00000 0.01613 0.01621 0.44738 D76 0.05222 0.00003 0.00000 -0.07782 -0.07780 -0.02558 D77 0.08693 -0.00005 0.00000 -0.12036 -0.11990 -0.03297 D78 1.88897 0.00010 0.00000 -0.03787 -0.03768 1.85128 D79 -1.73018 0.00006 0.00000 -0.07174 -0.07131 -1.80149 D80 0.06840 0.00001 0.00000 -0.11497 -0.11544 -0.04703 D81 0.10311 -0.00007 0.00000 -0.15752 -0.15754 -0.05443 D82 1.90515 0.00007 0.00000 -0.07502 -0.07532 1.82983 D83 -1.71400 0.00003 0.00000 -0.10890 -0.10895 -1.82294 D84 -1.82990 -0.00004 0.00000 -0.04769 -0.04785 -1.87775 D85 -1.79520 -0.00012 0.00000 -0.09024 -0.08995 -1.88515 D86 0.00684 0.00002 0.00000 -0.00774 -0.00774 -0.00089 D87 2.67088 -0.00002 0.00000 -0.04162 -0.04136 2.62952 D88 1.81842 -0.00010 0.00000 -0.07053 -0.07092 1.74749 D89 1.85312 -0.00018 0.00000 -0.11308 -0.11303 1.74010 D90 -2.62802 -0.00004 0.00000 -0.03058 -0.03081 -2.65883 D91 0.03602 -0.00008 0.00000 -0.06446 -0.06443 -0.02842 Item Value Threshold Converged? Maximum Force 0.001883 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.192418 0.001800 NO RMS Displacement 0.050581 0.001200 NO Predicted change in Energy=-2.986323D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.317440 -0.763824 0.102849 2 6 0 0.088185 -0.855097 0.590571 3 6 0 -0.903189 1.665958 0.617285 4 6 0 -1.878298 0.652479 0.126854 5 1 0 -1.394966 -1.187355 -0.933970 6 1 0 -1.948881 -1.424296 0.761039 7 1 0 -2.249419 0.937441 -0.893250 8 1 0 -2.770856 0.684740 0.812857 9 1 0 -1.203904 2.719291 0.490568 10 1 0 0.597181 -1.819724 0.433178 11 6 0 0.036186 1.320552 1.595910 12 1 0 0.487536 2.091266 2.238545 13 6 0 0.544374 0.018919 1.580416 14 1 0 1.402246 -0.249530 2.215633 15 8 0 2.672867 1.595664 -0.389716 16 6 0 2.337968 0.259937 -0.688716 17 8 0 3.232784 -0.560711 -0.563304 18 6 0 1.539354 2.393434 -0.638552 19 8 0 1.677901 3.594443 -0.470951 20 6 0 0.911343 0.200101 -1.108372 21 1 0 0.549112 -0.606824 -1.750042 22 6 0 0.416645 1.518853 -1.078497 23 1 0 -0.380576 1.913759 -1.713982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490632 0.000000 3 C 2.517953 2.709106 0.000000 4 C 1.523500 2.520887 1.489463 0.000000 5 H 1.122668 2.152756 3.284758 2.178060 0.000000 6 H 1.126123 2.121952 3.265548 2.172594 1.798893 7 H 2.180620 3.298380 2.150533 1.122296 2.290525 8 H 2.171374 3.254938 2.118777 1.126189 2.906753 9 H 3.506466 3.802071 1.102722 2.204270 4.162654 10 H 2.211292 1.101978 3.799341 3.511925 2.497525 11 C 2.899337 2.397260 1.399800 2.503936 3.839022 12 H 3.996333 3.399464 2.177955 3.482315 4.935385 13 C 2.502447 1.397071 2.394953 2.895441 3.396804 14 H 3.482103 2.175843 3.396887 3.992316 4.315543 15 O 4.661797 3.694289 3.715800 4.676488 4.958697 16 C 3.877714 2.818049 3.766648 4.312324 4.011185 17 O 4.603211 3.362528 4.843358 5.298235 4.684672 18 C 4.321947 3.764251 2.841191 3.911153 4.638918 19 O 5.319380 4.842771 3.400784 4.653930 5.702849 20 C 2.713610 2.162739 2.901578 3.084237 2.697130 21 H 2.634743 2.398450 3.588726 3.316760 2.186877 22 C 3.100522 2.920498 2.153898 2.733173 3.259813 23 H 3.368685 3.632804 2.401944 2.687503 3.354745 6 7 8 9 10 6 H 0.000000 7 H 2.899103 0.000000 8 H 2.264146 1.801821 0.000000 9 H 4.218703 2.486572 2.588166 0.000000 10 H 2.597361 4.179056 4.214281 4.883632 0.000000 11 C 3.488795 3.400983 2.982770 2.171653 3.395290 12 H 4.525299 4.316292 3.824660 2.512133 4.308970 13 C 2.995091 3.842915 3.467451 3.396506 2.167846 14 H 3.837443 4.940518 4.500602 4.310657 2.508144 15 O 5.639587 4.991564 5.648902 4.131198 4.080503 16 C 4.828613 4.641656 5.341841 4.470346 2.934958 17 O 5.417500 5.692791 6.284000 5.617228 3.086178 18 C 5.357396 4.066890 4.858409 2.984386 4.448258 19 O 6.313404 4.760445 5.468635 3.161520 5.594516 20 C 3.783416 3.252747 4.181457 3.657485 2.560228 21 H 3.635072 3.309172 4.388482 4.376806 2.497976 22 C 4.200205 2.735005 3.799095 2.555229 3.669312 23 H 4.441611 2.262603 3.689016 2.487326 4.416469 11 12 13 14 15 11 C 0.000000 12 H 1.100317 0.000000 13 C 1.397405 2.175083 0.000000 14 H 2.171481 2.513274 1.100686 0.000000 15 O 3.312172 3.453846 3.301216 3.436140 0.000000 16 C 3.412128 3.917489 2.902418 3.093601 1.409157 17 O 4.291805 4.734947 3.486983 3.342183 2.234634 18 C 2.898864 3.078199 3.398842 3.892355 1.408264 19 O 3.483923 3.319318 4.275203 4.697855 2.234206 20 C 3.055233 3.867553 2.719756 3.390009 2.359455 21 H 3.895288 4.815839 3.388736 4.072109 3.348399 22 C 2.708602 3.366816 3.055476 3.866507 2.360267 23 H 3.388358 4.050629 3.911395 4.827022 3.343408 16 17 18 19 20 16 C 0.000000 17 O 1.220609 0.000000 18 C 2.278620 3.405926 0.000000 19 O 3.406177 4.437510 1.220536 0.000000 20 C 1.488271 2.503003 2.329343 3.537721 0.000000 21 H 2.253374 2.934718 3.349259 4.534411 1.092740 22 C 2.329868 3.538453 1.489604 2.503588 1.408802 23 H 3.343169 4.528071 2.252281 2.933795 2.229897 21 22 23 21 H 0.000000 22 C 2.233164 0.000000 23 H 2.686811 1.093322 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 2.394678 0.767712 -0.513648 2 6 0 1.299612 1.347803 0.314790 3 6 0 1.306384 -1.361022 0.276413 4 6 0 2.404424 -0.755693 -0.527568 5 1 0 2.332828 1.158467 -1.564299 6 1 0 3.371259 1.141334 -0.095495 7 1 0 2.360397 -1.131807 -1.584047 8 1 0 3.378291 -1.122801 -0.097316 9 1 0 1.170228 -2.448798 0.157239 10 1 0 1.141032 2.434323 0.221603 11 6 0 0.851424 -0.722988 1.436310 12 1 0 0.349344 -1.293955 2.231678 13 6 0 0.850748 0.674311 1.453533 14 1 0 0.348746 1.219062 2.267627 15 8 0 -2.144942 0.015077 0.233173 16 6 0 -1.455046 1.147091 -0.244648 17 8 0 -1.933477 2.231787 0.045908 18 6 0 -1.478012 -1.131409 -0.240094 19 8 0 -1.980082 -2.205476 0.049758 20 6 0 -0.269487 0.698817 -1.024681 21 1 0 0.165779 1.335621 -1.798700 22 6 0 -0.283039 -0.709919 -1.023232 23 1 0 0.119986 -1.350767 -1.812053 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2564325 0.8568901 0.6511718 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5382552307 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.513470196521E-01 A.U. after 18 cycles Convg = 0.7435D-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 -0.000624613 -0.000115491 0.000504084 2 6 0.001010171 0.002769522 0.000469542 3 6 0.003904294 0.001069080 0.002545183 4 6 0.000706081 -0.001223884 0.000706871 5 1 0.000030730 -0.000087031 0.000091949 6 1 -0.000054265 0.000327327 0.000193935 7 1 0.000127632 -0.000195591 -0.000051975 8 1 -0.000086307 -0.000201769 -0.000159634 9 1 0.000827925 0.000173979 0.000226960 10 1 0.000073666 -0.000219231 0.000154237 11 6 -0.002610028 -0.001645756 -0.005338153 12 1 -0.000567783 -0.000358881 0.000348719 13 6 -0.001079603 0.001067288 -0.002645386 14 1 -0.000503485 -0.000367436 0.000205045 15 8 0.000499945 0.000033022 -0.000692011 16 6 -0.000003163 -0.000353059 0.000219148 17 8 0.000035112 -0.000109800 0.000143284 18 6 -0.000496895 0.000395057 0.000045671 19 8 -0.000146758 0.000075845 0.000338586 20 6 0.000520295 -0.002412068 0.001754173 21 1 0.000783967 0.000041143 -0.000627559 22 6 -0.002236924 0.000862291 0.001147936 23 1 -0.000109993 0.000475443 0.000419396 ------------------------------------------------------------------- Cartesian Forces: Max 0.005338153 RMS 0.001224926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005395604 RMS 0.000621919 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 26 29 30 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05162 0.00103 0.00236 0.00558 0.00698 Eigenvalues --- 0.00900 0.01038 0.01367 0.01607 0.01746 Eigenvalues --- 0.01926 0.02021 0.02534 0.02691 0.02918 Eigenvalues --- 0.02974 0.02984 0.03162 0.03580 0.03737 Eigenvalues --- 0.03748 0.03812 0.04239 0.05842 0.05910 Eigenvalues --- 0.06354 0.06891 0.07145 0.07234 0.07299 Eigenvalues --- 0.08392 0.09916 0.10060 0.10507 0.10870 Eigenvalues --- 0.11310 0.11958 0.15127 0.16235 0.21484 Eigenvalues --- 0.25836 0.25951 0.26417 0.28848 0.30553 Eigenvalues --- 0.30840 0.31760 0.31926 0.32104 0.32250 Eigenvalues --- 0.32331 0.33257 0.36025 0.37027 0.39651 Eigenvalues --- 0.40460 0.40893 0.41444 0.47089 0.50606 Eigenvalues --- 0.56316 1.10526 1.11360 Eigenvectors required to have negative eigenvalues: R11 R7 R14 R15 D32 1 -0.54983 -0.43390 -0.30211 -0.23242 0.13410 D33 D20 D40 R17 D31 1 0.12925 -0.12522 0.12452 -0.12173 0.11414 RFO step: Lambda0=5.545480200D-05 Lambda=-3.71864785D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01460598 RMS(Int)= 0.00012942 Iteration 2 RMS(Cart)= 0.00014611 RMS(Int)= 0.00006029 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81689 -0.00036 0.00000 -0.00045 -0.00047 2.81642 R2 2.87900 -0.00077 0.00000 -0.00085 -0.00087 2.87813 R3 2.12153 -0.00005 0.00000 -0.00047 -0.00047 2.12106 R4 2.12806 -0.00005 0.00000 0.00004 0.00004 2.12811 R5 2.08244 0.00064 0.00000 0.00051 0.00059 2.08302 R6 2.64008 -0.00311 0.00000 -0.00687 -0.00685 2.63324 R7 4.08698 -0.00097 0.00000 0.00210 0.00200 4.08898 R8 2.81468 0.00055 0.00000 0.00204 0.00204 2.81672 R9 2.08384 0.00027 0.00000 -0.00125 -0.00120 2.08264 R10 2.64524 -0.00540 0.00000 -0.01244 -0.01237 2.63287 R11 4.07028 -0.00130 0.00000 0.01559 0.01547 4.08575 R12 2.12083 -0.00004 0.00000 0.00020 0.00020 2.12103 R13 2.12819 -0.00003 0.00000 -0.00005 -0.00005 2.12813 R14 4.82868 -0.00083 0.00000 0.00875 0.00882 4.83750 R15 4.83813 -0.00053 0.00000 0.00264 0.00266 4.84079 R16 2.07930 -0.00028 0.00000 0.00051 0.00051 2.07980 R17 2.64071 -0.00168 0.00000 -0.00004 0.00006 2.64077 R18 2.07999 -0.00018 0.00000 -0.00027 -0.00027 2.07973 R19 2.66292 0.00031 0.00000 -0.00039 -0.00040 2.66252 R20 2.66123 0.00049 0.00000 0.00103 0.00102 2.66226 R21 2.30662 0.00011 0.00000 -0.00008 -0.00008 2.30654 R22 2.81243 0.00009 0.00000 0.00156 0.00156 2.81399 R23 2.30648 0.00010 0.00000 0.00005 0.00005 2.30653 R24 2.81494 -0.00007 0.00000 -0.00051 -0.00051 2.81444 R25 2.06498 0.00008 0.00000 0.00026 0.00026 2.06524 R26 2.66225 0.00167 0.00000 0.00035 0.00028 2.66253 R27 2.06608 0.00001 0.00000 -0.00072 -0.00072 2.06536 A1 1.98113 -0.00051 0.00000 0.00135 0.00132 1.98245 A2 1.92217 0.00003 0.00000 -0.00117 -0.00117 1.92100 A3 1.87716 0.00031 0.00000 -0.00186 -0.00184 1.87532 A4 1.91754 0.00042 0.00000 0.00149 0.00147 1.91901 A5 1.90668 -0.00022 0.00000 -0.00338 -0.00334 1.90334 A6 1.85438 -0.00001 0.00000 0.00363 0.00362 1.85801 A7 2.02909 0.00016 0.00000 0.00078 0.00074 2.02983 A8 2.09604 -0.00060 0.00000 -0.00342 -0.00340 2.09264 A9 1.64286 0.00101 0.00000 0.01217 0.01213 1.65499 A10 2.09209 0.00029 0.00000 0.00187 0.00190 2.09399 A11 1.69820 -0.00061 0.00000 -0.01003 -0.01007 1.68813 A12 2.01927 0.00067 0.00000 0.01101 0.01094 2.03021 A13 2.09628 -0.00091 0.00000 -0.00384 -0.00391 2.09237 A14 1.66639 0.00053 0.00000 -0.01109 -0.01110 1.65529 A15 2.09329 0.00016 0.00000 -0.00008 -0.00010 2.09320 A16 1.69346 -0.00043 0.00000 -0.00369 -0.00379 1.68967 A17 1.97875 0.00021 0.00000 0.00332 0.00331 1.98206 A18 1.92139 -0.00004 0.00000 -0.00254 -0.00258 1.91881 A19 1.90498 -0.00035 0.00000 -0.00111 -0.00107 1.90390 A20 1.92091 0.00006 0.00000 0.00091 0.00093 1.92184 A21 1.87423 0.00006 0.00000 0.00079 0.00078 1.87501 A22 1.85909 0.00005 0.00000 -0.00161 -0.00162 1.85747 A23 2.10686 -0.00056 0.00000 0.00094 0.00088 2.10774 A24 2.05572 0.00131 0.00000 0.00816 0.00817 2.06388 A25 2.10568 -0.00067 0.00000 -0.00657 -0.00664 2.09904 A26 2.06217 0.00049 0.00000 0.00072 0.00068 2.06285 A27 2.10692 -0.00042 0.00000 0.00070 0.00067 2.10759 A28 2.09927 0.00001 0.00000 0.00097 0.00093 2.10020 A29 1.88408 0.00030 0.00000 0.00049 0.00038 1.88447 A30 2.02780 0.00004 0.00000 0.00029 0.00033 2.02813 A31 1.90261 -0.00004 0.00000 0.00029 0.00022 1.90283 A32 2.35275 0.00000 0.00000 -0.00059 -0.00056 2.35219 A33 2.02840 0.00009 0.00000 -0.00012 -0.00009 2.02831 A34 1.90312 -0.00004 0.00000 -0.00022 -0.00029 1.90283 A35 2.35159 -0.00005 0.00000 0.00040 0.00043 2.35201 A36 1.73448 0.00037 0.00000 0.01136 0.01145 1.74593 A37 1.54563 0.00021 0.00000 -0.00024 -0.00020 1.54543 A38 1.88221 -0.00062 0.00000 -0.00376 -0.00390 1.87831 A39 1.55036 0.00014 0.00000 0.01832 0.01841 1.56877 A40 1.29773 0.00011 0.00000 -0.00961 -0.00950 1.28823 A41 2.32216 -0.00043 0.00000 -0.00345 -0.00372 2.31844 A42 2.10950 -0.00032 0.00000 -0.00670 -0.00672 2.10278 A43 1.86815 -0.00012 0.00000 -0.00071 -0.00074 1.86741 A44 2.19850 0.00044 0.00000 0.00393 0.00398 2.20248 A45 1.76116 0.00003 0.00000 -0.01466 -0.01460 1.74656 A46 1.87109 -0.00001 0.00000 0.00583 0.00572 1.87681 A47 1.55693 -0.00014 0.00000 -0.00950 -0.00951 1.54743 A48 1.59161 -0.00021 0.00000 -0.02312 -0.02301 1.56860 A49 2.31243 0.00013 0.00000 0.00507 0.00473 2.31716 A50 1.29198 -0.00014 0.00000 -0.00107 -0.00100 1.29097 A51 1.86628 -0.00009 0.00000 0.00095 0.00093 1.86720 A52 2.10502 -0.00027 0.00000 -0.00135 -0.00154 2.10348 A53 2.19178 0.00042 0.00000 0.00961 0.00963 2.20141 D1 -2.96498 -0.00056 0.00000 0.00203 0.00209 -2.96290 D2 0.55912 -0.00023 0.00000 0.00373 0.00374 0.56286 D3 -1.20190 -0.00001 0.00000 0.00875 0.00886 -1.19304 D4 -0.80679 -0.00035 0.00000 0.00407 0.00408 -0.80271 D5 2.71731 -0.00003 0.00000 0.00578 0.00573 2.72304 D6 0.95629 0.00019 0.00000 0.01079 0.01085 0.96714 D7 1.20686 -0.00017 0.00000 0.00673 0.00674 1.21360 D8 -1.55222 0.00015 0.00000 0.00843 0.00839 -1.54383 D9 2.96995 0.00037 0.00000 0.01345 0.01351 2.98346 D10 0.01261 -0.00013 0.00000 -0.01322 -0.01323 -0.00063 D11 2.17289 0.00008 0.00000 -0.01154 -0.01158 2.16131 D12 -2.07561 -0.00010 0.00000 -0.01559 -0.01562 -2.09122 D13 -2.14811 -0.00012 0.00000 -0.01380 -0.01378 -2.16189 D14 0.01217 0.00008 0.00000 -0.01212 -0.01213 0.00005 D15 2.04686 -0.00009 0.00000 -0.01617 -0.01617 2.03070 D16 2.10727 -0.00023 0.00000 -0.01708 -0.01706 2.09021 D17 -2.01563 -0.00002 0.00000 -0.01540 -0.01541 -2.03103 D18 0.01906 -0.00019 0.00000 -0.01944 -0.01945 -0.00038 D19 -0.59223 -0.00014 0.00000 0.00467 0.00466 -0.58757 D20 2.73299 -0.00064 0.00000 -0.01001 -0.00999 2.72300 D21 2.94566 0.00023 0.00000 0.00673 0.00669 2.95235 D22 -0.01230 -0.00026 0.00000 -0.00795 -0.00797 -0.02027 D23 1.13737 0.00054 0.00000 0.01215 0.01208 1.14946 D24 -1.82059 0.00005 0.00000 -0.00254 -0.00257 -1.82316 D25 3.07633 -0.00005 0.00000 -0.02341 -0.02344 3.05290 D26 -1.09390 -0.00031 0.00000 -0.02947 -0.02948 -1.12338 D27 1.13177 0.00011 0.00000 -0.02616 -0.02613 1.10564 D28 0.96326 0.00046 0.00000 -0.02065 -0.02062 0.94265 D29 3.07622 0.00020 0.00000 -0.02671 -0.02666 3.04956 D30 -0.98130 0.00062 0.00000 -0.02340 -0.02331 -1.00461 D31 2.96684 0.00052 0.00000 -0.00092 -0.00103 2.96581 D32 0.80630 0.00037 0.00000 -0.00071 -0.00077 0.80552 D33 -1.21066 0.00026 0.00000 0.00029 0.00023 -1.21043 D34 -0.57950 0.00038 0.00000 0.01753 0.01750 -0.56200 D35 -2.74005 0.00023 0.00000 0.01774 0.01776 -2.72229 D36 1.52619 0.00011 0.00000 0.01873 0.01876 1.54495 D37 1.19030 -0.00001 0.00000 0.00559 0.00553 1.19583 D38 -0.97025 -0.00016 0.00000 0.00580 0.00579 -0.96446 D39 -2.98720 -0.00028 0.00000 0.00680 0.00678 -2.98042 D40 -2.72876 0.00032 0.00000 0.00661 0.00664 -2.72212 D41 0.59645 -0.00006 0.00000 -0.00808 -0.00807 0.58838 D42 -0.00905 0.00027 0.00000 0.02834 0.02834 0.01929 D43 -2.96703 -0.00011 0.00000 0.01364 0.01363 -2.95340 D44 1.79994 0.00017 0.00000 0.02285 0.02289 1.82283 D45 -1.15804 -0.00021 0.00000 0.00815 0.00818 -1.14986 D46 -3.03697 0.00033 0.00000 -0.01721 -0.01717 -3.05414 D47 -1.08703 0.00025 0.00000 -0.02025 -0.02029 -1.10732 D48 1.13334 0.00064 0.00000 -0.01230 -0.01236 1.12099 D49 -0.91982 -0.00057 0.00000 -0.02408 -0.02403 -0.94385 D50 1.03011 -0.00066 0.00000 -0.02712 -0.02715 1.00296 D51 -3.03270 -0.00027 0.00000 -0.01917 -0.01922 -3.05191 D52 0.00264 -0.00013 0.00000 -0.00342 -0.00344 -0.00080 D53 2.96143 0.00031 0.00000 0.01116 0.01112 2.97255 D54 -2.95547 -0.00052 0.00000 -0.01893 -0.01889 -2.97436 D55 0.00333 -0.00008 0.00000 -0.00435 -0.00433 -0.00100 D56 3.10400 0.00037 0.00000 0.02225 0.02233 3.12633 D57 -0.03097 0.00036 0.00000 0.02278 0.02283 -0.00814 D58 -3.09924 -0.00031 0.00000 -0.02603 -0.02608 -3.12532 D59 0.03042 -0.00033 0.00000 -0.02176 -0.02181 0.00861 D60 -1.93602 0.00029 0.00000 -0.01528 -0.01520 -1.95123 D61 -2.33763 0.00017 0.00000 -0.01872 -0.01863 -2.35627 D62 2.70732 -0.00012 0.00000 -0.02055 -0.02048 2.68684 D63 0.01962 -0.00026 0.00000 -0.01508 -0.01511 0.00451 D64 1.21395 0.00029 0.00000 -0.01462 -0.01457 1.19938 D65 0.81234 0.00017 0.00000 -0.01805 -0.01800 0.79434 D66 -0.42590 -0.00013 0.00000 -0.01988 -0.01984 -0.44574 D67 -3.11359 -0.00027 0.00000 -0.01441 -0.01448 -3.12807 D68 1.93549 0.00014 0.00000 0.01307 0.01301 1.94850 D69 2.34584 0.00019 0.00000 0.00769 0.00763 2.35347 D70 -0.01813 0.00017 0.00000 0.01232 0.01234 -0.00578 D71 -2.67915 -0.00007 0.00000 -0.00755 -0.00751 -2.68666 D72 -1.22117 0.00012 0.00000 0.01846 0.01840 -1.20277 D73 -0.81082 0.00016 0.00000 0.01308 0.01302 -0.79781 D74 3.10840 0.00015 0.00000 0.01770 0.01773 3.12613 D75 0.44738 -0.00009 0.00000 -0.00217 -0.00212 0.44525 D76 -0.02558 0.00018 0.00000 0.02631 0.02632 0.00074 D77 -0.03297 0.00051 0.00000 0.04293 0.04301 0.01003 D78 1.85128 0.00017 0.00000 0.01262 0.01263 1.86392 D79 -1.80149 0.00017 0.00000 0.02969 0.02976 -1.77173 D80 -0.04703 -0.00010 0.00000 0.03976 0.03971 -0.00732 D81 -0.05443 0.00023 0.00000 0.05639 0.05640 0.00197 D82 1.82983 -0.00010 0.00000 0.02607 0.02603 1.85586 D83 -1.82294 -0.00010 0.00000 0.04315 0.04315 -1.77979 D84 -1.87775 0.00006 0.00000 0.01533 0.01533 -1.86242 D85 -1.88515 0.00039 0.00000 0.03196 0.03202 -1.85313 D86 -0.00089 0.00006 0.00000 0.00164 0.00164 0.00075 D87 2.62952 0.00005 0.00000 0.01872 0.01877 2.64829 D88 1.74749 0.00018 0.00000 0.02483 0.02479 1.77229 D89 1.74010 0.00050 0.00000 0.04145 0.04148 1.78158 D90 -2.65883 0.00017 0.00000 0.01114 0.01111 -2.64772 D91 -0.02842 0.00017 0.00000 0.02821 0.02823 -0.00018 Item Value Threshold Converged? Maximum Force 0.005396 0.000450 NO RMS Force 0.000622 0.000300 NO Maximum Displacement 0.062474 0.001800 NO RMS Displacement 0.014598 0.001200 NO Predicted change in Energy=-1.648454D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.326618 -0.759484 0.106171 2 6 0 0.081478 -0.861726 0.583725 3 6 0 -0.897757 1.670482 0.623660 4 6 0 -1.875917 0.660881 0.128047 5 1 0 -1.414845 -1.188363 -0.927320 6 1 0 -1.958217 -1.408261 0.775780 7 1 0 -2.240383 0.946127 -0.894492 8 1 0 -2.773016 0.698329 0.807788 9 1 0 -1.181505 2.728090 0.498975 10 1 0 0.581944 -1.830913 0.424813 11 6 0 0.041632 1.311794 1.588050 12 1 0 0.493984 2.071579 2.243330 13 6 0 0.546233 0.008801 1.567535 14 1 0 1.399714 -0.266803 2.205352 15 8 0 2.672563 1.615433 -0.405757 16 6 0 2.348562 0.271973 -0.680114 17 8 0 3.248062 -0.540022 -0.534009 18 6 0 1.525886 2.397279 -0.647790 19 8 0 1.645919 3.599167 -0.472188 20 6 0 0.924093 0.193616 -1.106916 21 1 0 0.582171 -0.620942 -1.750319 22 6 0 0.415174 1.507282 -1.086364 23 1 0 -0.393005 1.895158 -1.711600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490384 0.000000 3 C 2.521201 2.715248 0.000000 4 C 1.523039 2.521383 1.490545 0.000000 5 H 1.122419 2.151495 3.293313 2.178552 0.000000 6 H 1.126146 2.120363 3.259812 2.169719 1.801154 7 H 2.178395 3.293098 2.152236 1.122402 2.288807 8 H 2.170151 3.260692 2.120279 1.126160 2.900833 9 H 3.512624 3.806454 1.102087 2.212046 4.174610 10 H 2.211809 1.102289 3.806418 3.512576 2.495656 11 C 2.891066 2.394670 1.393254 2.496456 3.833952 12 H 3.987099 3.395398 2.172821 3.475762 4.931923 13 C 2.496681 1.393448 2.395243 2.892083 3.391656 14 H 3.475944 2.172868 3.396056 3.988177 4.310992 15 O 4.679289 3.718751 3.716169 4.678118 4.983994 16 C 3.897319 2.832354 3.767524 4.318634 4.044370 17 O 4.624466 3.373436 4.838836 5.304305 4.724166 18 C 4.320924 3.771479 2.831760 3.897341 4.645736 19 O 5.307383 4.843758 3.375055 4.625704 5.700514 20 C 2.728677 2.163796 2.914646 3.095727 2.722637 21 H 2.666313 2.399256 3.616156 3.348661 2.233242 22 C 3.097451 2.917661 2.162084 2.727689 3.262018 23 H 3.350082 3.618572 2.399728 2.665852 3.341759 6 7 8 9 10 6 H 0.000000 7 H 2.900443 0.000000 8 H 2.258903 1.800794 0.000000 9 H 4.217737 2.497672 2.597731 0.000000 10 H 2.598890 4.173493 4.218944 4.888738 0.000000 11 C 3.472445 3.391802 2.984526 2.165189 3.394357 12 H 4.502918 4.311534 3.823596 2.506201 4.306296 13 C 2.984494 3.834760 3.474202 3.394324 2.166019 14 H 3.823912 4.932600 4.505147 4.306252 2.507092 15 O 5.655340 4.982356 5.654034 4.112224 4.115560 16 C 4.846768 4.643152 5.350345 4.459163 2.960394 17 O 5.438265 5.697509 6.291845 5.600774 3.113507 18 C 5.352351 4.043697 4.846205 2.958796 4.463083 19 O 6.294565 4.724437 5.438767 3.113882 5.605571 20 C 3.797139 3.259648 4.193977 3.665513 2.561635 21 H 3.668054 3.339904 4.420596 4.402941 2.489021 22 C 4.195349 2.720973 3.795626 2.559894 3.668107 23 H 4.421484 2.231845 3.666629 2.490412 4.404361 11 12 13 14 15 11 C 0.000000 12 H 1.100585 0.000000 13 C 1.397438 2.171285 0.000000 14 H 2.171962 2.507952 1.100545 0.000000 15 O 3.315005 3.460049 3.316086 3.461336 0.000000 16 C 3.398193 3.901867 2.893022 3.084884 1.408947 17 O 4.267733 4.703086 3.466638 3.315892 2.234643 18 C 2.894869 3.086985 3.401796 3.905596 1.408805 19 O 3.471367 3.321824 4.273232 4.709094 2.234639 20 C 3.048261 3.864697 2.707328 3.377769 2.360155 21 H 3.895171 4.817331 3.377281 4.054766 3.343494 22 C 2.707442 3.378092 3.050542 3.866794 2.360239 23 H 3.378892 4.057012 3.897851 4.819796 3.343827 16 17 18 19 20 16 C 0.000000 17 O 1.220566 0.000000 18 C 2.279203 3.406842 0.000000 19 O 3.406928 4.438870 1.220565 0.000000 20 C 1.489098 2.503453 2.330039 3.538600 0.000000 21 H 2.250061 2.931370 3.349004 4.535912 1.092878 22 C 2.330025 3.538615 1.489337 2.503583 1.408949 23 H 3.348863 4.535878 2.250769 2.932064 2.235092 21 22 23 21 H 0.000000 22 C 2.235634 0.000000 23 H 2.698746 1.092942 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 2.403326 0.757506 -0.517125 2 6 0 1.306721 1.356884 0.294939 3 6 0 1.301175 -1.358357 0.298251 4 6 0 2.400098 -0.765528 -0.515779 5 1 0 2.354884 1.139669 -1.571368 6 1 0 3.378806 1.123447 -0.089653 7 1 0 2.350078 -1.149132 -1.569407 8 1 0 3.374004 -1.135450 -0.088108 9 1 0 1.148512 -2.444984 0.195634 10 1 0 1.157504 2.443740 0.187604 11 6 0 0.846343 -0.696928 1.437021 12 1 0 0.349739 -1.249993 2.248681 13 6 0 0.848563 0.700507 1.435535 14 1 0 0.353265 1.257954 2.244937 15 8 0 -2.155840 0.002700 0.217728 16 6 0 -1.465471 1.140810 -0.244035 17 8 0 -1.945368 2.221668 0.058003 18 6 0 -1.469736 -1.138388 -0.242610 19 8 0 -1.954051 -2.217193 0.059711 20 6 0 -0.276769 0.703054 -1.026831 21 1 0 0.143433 1.347048 -1.803416 22 6 0 -0.278877 -0.705893 -1.025506 23 1 0 0.139607 -1.351694 -1.801608 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576231 0.8577058 0.6507472 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5807594866 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515030418054E-01 A.U. after 14 cycles Convg = 0.7922D-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 -0.000052589 -0.000000151 -0.000010740 2 6 0.000274202 0.000502411 0.000316658 3 6 0.000315914 -0.000282962 0.000180160 4 6 -0.000006701 0.000026987 0.000021242 5 1 -0.000032052 0.000008071 -0.000007907 6 1 0.000002993 -0.000025470 -0.000027063 7 1 0.000032295 0.000026691 -0.000009871 8 1 0.000005551 -0.000038392 -0.000011066 9 1 -0.000122803 0.000134969 -0.000065702 10 1 -0.000024647 -0.000024344 0.000011193 11 6 0.000044021 -0.000218908 -0.000033034 12 1 -0.000013437 0.000094287 -0.000046272 13 6 -0.000386862 -0.000037144 -0.000449741 14 1 0.000024833 -0.000018518 -0.000015199 15 8 0.000068296 -0.000003119 0.000028999 16 6 -0.000012072 -0.000004030 0.000089441 17 8 0.000032993 -0.000039956 -0.000053132 18 6 -0.000141205 -0.000025464 0.000018159 19 8 -0.000021982 0.000030342 -0.000022138 20 6 -0.000145882 0.000382233 0.000025221 21 1 -0.000072609 0.000042198 -0.000022701 22 6 0.000221982 -0.000532031 0.000047161 23 1 0.000009762 0.000002301 0.000036334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532031 RMS 0.000155083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000472646 RMS 0.000068861 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 16 17 26 28 29 30 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05203 0.00104 0.00274 0.00538 0.00670 Eigenvalues --- 0.00915 0.01042 0.01340 0.01575 0.01758 Eigenvalues --- 0.01908 0.02018 0.02534 0.02685 0.02930 Eigenvalues --- 0.02967 0.02982 0.03156 0.03579 0.03728 Eigenvalues --- 0.03750 0.03799 0.04247 0.05870 0.05899 Eigenvalues --- 0.06344 0.06895 0.07151 0.07242 0.07297 Eigenvalues --- 0.08390 0.09933 0.10148 0.10514 0.10877 Eigenvalues --- 0.11298 0.11956 0.15128 0.16234 0.21553 Eigenvalues --- 0.25851 0.25953 0.26419 0.28875 0.30543 Eigenvalues --- 0.30842 0.31770 0.31928 0.32108 0.32250 Eigenvalues --- 0.32331 0.33294 0.36094 0.37027 0.39649 Eigenvalues --- 0.40461 0.40893 0.41538 0.47206 0.50763 Eigenvalues --- 0.56469 1.10526 1.11361 Eigenvectors required to have negative eigenvalues: R11 R7 R14 R15 D32 1 -0.55089 -0.42765 -0.30232 -0.22777 0.13744 D33 D20 D40 R17 D31 1 0.13200 -0.12930 0.12602 -0.11996 0.11702 RFO step: Lambda0=8.467073657D-09 Lambda=-5.06862710D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00151872 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81642 0.00001 0.00000 0.00017 0.00017 2.81659 R2 2.87813 -0.00015 0.00000 -0.00016 -0.00016 2.87797 R3 2.12106 0.00001 0.00000 0.00000 0.00000 2.12106 R4 2.12811 0.00000 0.00000 -0.00006 -0.00006 2.12805 R5 2.08302 0.00003 0.00000 0.00033 0.00033 2.08335 R6 2.63324 -0.00047 0.00000 -0.00103 -0.00103 2.63220 R7 4.08898 -0.00008 0.00000 -0.00476 -0.00476 4.08422 R8 2.81672 -0.00007 0.00000 0.00015 0.00015 2.81687 R9 2.08264 0.00013 0.00000 0.00065 0.00065 2.08329 R10 2.63287 -0.00022 0.00000 -0.00082 -0.00082 2.63205 R11 4.08575 -0.00008 0.00000 0.00162 0.00162 4.08736 R12 2.12103 0.00001 0.00000 0.00012 0.00012 2.12116 R13 2.12813 -0.00001 0.00000 -0.00017 -0.00017 2.12797 R14 4.83750 0.00002 0.00000 0.00433 0.00433 4.84183 R15 4.84079 -0.00004 0.00000 -0.00395 -0.00395 4.83684 R16 2.07980 0.00003 0.00000 0.00016 0.00016 2.07997 R17 2.64077 -0.00022 0.00000 -0.00055 -0.00055 2.64022 R18 2.07973 0.00002 0.00000 0.00029 0.00029 2.08002 R19 2.66252 -0.00001 0.00000 -0.00002 -0.00002 2.66251 R20 2.66226 0.00003 0.00000 0.00044 0.00044 2.66269 R21 2.30654 0.00004 0.00000 0.00001 0.00001 2.30654 R22 2.81399 0.00005 0.00000 0.00047 0.00047 2.81446 R23 2.30653 0.00002 0.00000 0.00000 0.00000 2.30654 R24 2.81444 -0.00007 0.00000 -0.00025 -0.00025 2.81419 R25 2.06524 0.00000 0.00000 0.00014 0.00014 2.06538 R26 2.66253 -0.00047 0.00000 -0.00164 -0.00164 2.66089 R27 2.06536 -0.00003 0.00000 -0.00005 -0.00005 2.06532 A1 1.98245 -0.00009 0.00000 -0.00075 -0.00075 1.98169 A2 1.92100 0.00004 0.00000 0.00054 0.00054 1.92154 A3 1.87532 0.00003 0.00000 0.00008 0.00008 1.87539 A4 1.91901 0.00002 0.00000 -0.00001 -0.00001 1.91900 A5 1.90334 0.00003 0.00000 0.00051 0.00051 1.90385 A6 1.85801 -0.00003 0.00000 -0.00033 -0.00033 1.85767 A7 2.02983 -0.00007 0.00000 -0.00069 -0.00069 2.02914 A8 2.09264 0.00005 0.00000 0.00014 0.00014 2.09278 A9 1.65499 0.00005 0.00000 0.00060 0.00060 1.65560 A10 2.09399 0.00001 0.00000 -0.00017 -0.00017 2.09382 A11 1.68813 -0.00005 0.00000 0.00113 0.00113 1.68926 A12 2.03021 -0.00011 0.00000 -0.00142 -0.00142 2.02879 A13 2.09237 0.00006 0.00000 0.00098 0.00098 2.09335 A14 1.65529 0.00004 0.00000 -0.00105 -0.00105 1.65424 A15 2.09320 0.00006 0.00000 0.00088 0.00088 2.09407 A16 1.68967 -0.00006 0.00000 -0.00150 -0.00150 1.68817 A17 1.98206 -0.00003 0.00000 0.00012 0.00012 1.98218 A18 1.91881 0.00002 0.00000 -0.00006 -0.00006 1.91875 A19 1.90390 -0.00001 0.00000 -0.00005 -0.00005 1.90385 A20 1.92184 -0.00001 0.00000 -0.00117 -0.00117 1.92067 A21 1.87501 0.00003 0.00000 0.00084 0.00084 1.87585 A22 1.85747 0.00001 0.00000 0.00038 0.00038 1.85785 A23 2.10774 -0.00006 0.00000 -0.00053 -0.00053 2.10721 A24 2.06388 -0.00008 0.00000 -0.00067 -0.00067 2.06321 A25 2.09904 0.00013 0.00000 0.00095 0.00095 2.09999 A26 2.06285 0.00010 0.00000 0.00057 0.00057 2.06342 A27 2.10759 -0.00008 0.00000 -0.00067 -0.00067 2.10692 A28 2.10020 -0.00002 0.00000 -0.00005 -0.00005 2.10015 A29 1.88447 -0.00012 0.00000 -0.00026 -0.00026 1.88420 A30 2.02813 0.00003 0.00000 0.00049 0.00049 2.02862 A31 1.90283 -0.00001 0.00000 -0.00017 -0.00017 1.90266 A32 2.35219 -0.00002 0.00000 -0.00033 -0.00033 2.35186 A33 2.02831 0.00002 0.00000 0.00018 0.00018 2.02849 A34 1.90283 0.00002 0.00000 -0.00015 -0.00015 1.90268 A35 2.35201 -0.00005 0.00000 -0.00004 -0.00004 2.35197 A36 1.74593 -0.00003 0.00000 -0.00064 -0.00064 1.74528 A37 1.54543 0.00003 0.00000 0.00226 0.00226 1.54769 A38 1.87831 -0.00001 0.00000 -0.00059 -0.00059 1.87772 A39 1.56877 -0.00004 0.00000 -0.00117 -0.00117 1.56760 A40 1.28823 0.00003 0.00000 0.00260 0.00260 1.29084 A41 2.31844 0.00000 0.00000 -0.00015 -0.00015 2.31829 A42 2.10278 0.00000 0.00000 0.00067 0.00067 2.10345 A43 1.86741 0.00005 0.00000 0.00014 0.00014 1.86755 A44 2.20248 -0.00005 0.00000 -0.00141 -0.00141 2.20108 A45 1.74656 -0.00005 0.00000 -0.00046 -0.00046 1.74610 A46 1.87681 0.00002 0.00000 0.00083 0.00083 1.87763 A47 1.54743 0.00001 0.00000 -0.00159 -0.00159 1.54584 A48 1.56860 -0.00006 0.00000 0.00050 0.00050 1.56910 A49 2.31716 0.00005 0.00000 0.00048 0.00048 2.31764 A50 1.29097 -0.00003 0.00000 -0.00230 -0.00230 1.28868 A51 1.86720 0.00006 0.00000 0.00042 0.00042 1.86762 A52 2.10348 -0.00005 0.00000 -0.00053 -0.00053 2.10296 A53 2.20141 -0.00001 0.00000 0.00073 0.00073 2.20214 D1 -2.96290 -0.00002 0.00000 -0.00092 -0.00092 -2.96382 D2 0.56286 -0.00002 0.00000 0.00109 0.00109 0.56395 D3 -1.19304 0.00000 0.00000 -0.00062 -0.00062 -1.19366 D4 -0.80271 -0.00003 0.00000 -0.00107 -0.00107 -0.80379 D5 2.72304 -0.00003 0.00000 0.00094 0.00094 2.72398 D6 0.96714 -0.00001 0.00000 -0.00077 -0.00077 0.96637 D7 1.21360 -0.00002 0.00000 -0.00115 -0.00115 1.21246 D8 -1.54383 -0.00002 0.00000 0.00087 0.00087 -1.54296 D9 2.98346 0.00000 0.00000 -0.00084 -0.00084 2.98262 D10 -0.00063 0.00000 0.00000 -0.00151 -0.00151 -0.00214 D11 2.16131 -0.00002 0.00000 -0.00301 -0.00301 2.15830 D12 -2.09122 -0.00001 0.00000 -0.00262 -0.00262 -2.09384 D13 -2.16189 0.00000 0.00000 -0.00166 -0.00166 -2.16355 D14 0.00005 -0.00002 0.00000 -0.00316 -0.00316 -0.00311 D15 2.03070 -0.00001 0.00000 -0.00277 -0.00277 2.02793 D16 2.09021 0.00001 0.00000 -0.00155 -0.00155 2.08866 D17 -2.03103 -0.00002 0.00000 -0.00304 -0.00304 -2.03408 D18 -0.00038 -0.00001 0.00000 -0.00265 -0.00265 -0.00304 D19 -0.58757 -0.00001 0.00000 -0.00126 -0.00126 -0.58882 D20 2.72300 -0.00001 0.00000 -0.00022 -0.00022 2.72278 D21 2.95235 0.00001 0.00000 0.00095 0.00094 2.95329 D22 -0.02027 0.00002 0.00000 0.00198 0.00198 -0.01829 D23 1.14946 0.00003 0.00000 0.00016 0.00016 1.14962 D24 -1.82316 0.00003 0.00000 0.00120 0.00120 -1.82196 D25 3.05290 0.00008 0.00000 0.00158 0.00158 3.05448 D26 -1.12338 0.00008 0.00000 0.00265 0.00265 -1.12073 D27 1.10564 0.00004 0.00000 0.00188 0.00188 1.10752 D28 0.94265 0.00003 0.00000 0.00114 0.00114 0.94378 D29 3.04956 0.00003 0.00000 0.00220 0.00220 3.05176 D30 -1.00461 -0.00001 0.00000 0.00143 0.00143 -1.00318 D31 2.96581 -0.00001 0.00000 0.00032 0.00032 2.96614 D32 0.80552 0.00000 0.00000 0.00122 0.00122 0.80674 D33 -1.21043 -0.00002 0.00000 0.00091 0.00091 -1.20952 D34 -0.56200 0.00001 0.00000 0.00170 0.00170 -0.56030 D35 -2.72229 0.00002 0.00000 0.00260 0.00260 -2.71969 D36 1.54495 0.00000 0.00000 0.00229 0.00229 1.54723 D37 1.19583 -0.00002 0.00000 -0.00050 -0.00050 1.19533 D38 -0.96446 -0.00001 0.00000 0.00040 0.00040 -0.96406 D39 -2.98042 -0.00003 0.00000 0.00009 0.00009 -2.98032 D40 -2.72212 0.00000 0.00000 -0.00333 -0.00333 -2.72544 D41 0.58838 0.00000 0.00000 -0.00175 -0.00175 0.58663 D42 0.01929 -0.00002 0.00000 -0.00240 -0.00240 0.01688 D43 -2.95340 -0.00002 0.00000 -0.00083 -0.00083 -2.95423 D44 1.82283 -0.00002 0.00000 -0.00140 -0.00140 1.82142 D45 -1.14986 -0.00002 0.00000 0.00017 0.00017 -1.14969 D46 -3.05414 -0.00010 0.00000 0.00055 0.00055 -3.05359 D47 -1.10732 -0.00005 0.00000 0.00108 0.00108 -1.10624 D48 1.12099 -0.00005 0.00000 0.00143 0.00143 1.12242 D49 -0.94385 -0.00005 0.00000 0.00110 0.00110 -0.94275 D50 1.00296 0.00000 0.00000 0.00163 0.00163 1.00459 D51 -3.05191 0.00000 0.00000 0.00198 0.00198 -3.04994 D52 -0.00080 0.00001 0.00000 0.00143 0.00143 0.00063 D53 2.97255 0.00000 0.00000 0.00034 0.00034 2.97290 D54 -2.97436 0.00003 0.00000 0.00315 0.00315 -2.97121 D55 -0.00100 0.00002 0.00000 0.00206 0.00206 0.00106 D56 3.12633 -0.00002 0.00000 -0.00310 -0.00310 3.12322 D57 -0.00814 0.00000 0.00000 -0.00237 -0.00237 -0.01051 D58 -3.12532 0.00001 0.00000 0.00251 0.00251 -3.12281 D59 0.00861 0.00000 0.00000 0.00203 0.00203 0.01064 D60 -1.95123 0.00001 0.00000 0.00267 0.00267 -1.94856 D61 -2.35627 0.00000 0.00000 0.00244 0.00244 -2.35383 D62 2.68684 0.00000 0.00000 0.00024 0.00024 2.68708 D63 0.00451 0.00000 0.00000 0.00181 0.00181 0.00632 D64 1.19938 0.00003 0.00000 0.00359 0.00359 1.20297 D65 0.79434 0.00002 0.00000 0.00336 0.00336 0.79769 D66 -0.44574 0.00001 0.00000 0.00116 0.00116 -0.44459 D67 -3.12807 0.00002 0.00000 0.00273 0.00273 -3.12534 D68 1.94850 0.00002 0.00000 -0.00005 -0.00005 1.94846 D69 2.35347 0.00004 0.00000 -0.00004 -0.00004 2.35343 D70 -0.00578 0.00000 0.00000 -0.00090 -0.00090 -0.00668 D71 -2.68666 -0.00002 0.00000 -0.00233 -0.00233 -2.68898 D72 -1.20277 0.00000 0.00000 -0.00065 -0.00065 -1.20342 D73 -0.79781 0.00003 0.00000 -0.00064 -0.00064 -0.79845 D74 3.12613 -0.00002 0.00000 -0.00150 -0.00150 3.12463 D75 0.44525 -0.00003 0.00000 -0.00293 -0.00293 0.44233 D76 0.00074 0.00001 0.00000 -0.00145 -0.00145 -0.00071 D77 0.01003 -0.00002 0.00000 -0.00291 -0.00291 0.00712 D78 1.86392 -0.00002 0.00000 -0.00145 -0.00145 1.86247 D79 -1.77173 -0.00001 0.00000 -0.00036 -0.00035 -1.77208 D80 -0.00732 0.00002 0.00000 -0.00222 -0.00222 -0.00954 D81 0.00197 -0.00001 0.00000 -0.00368 -0.00368 -0.00171 D82 1.85586 -0.00001 0.00000 -0.00222 -0.00222 1.85363 D83 -1.77979 0.00000 0.00000 -0.00113 -0.00113 -1.78091 D84 -1.86242 0.00003 0.00000 -0.00054 -0.00054 -1.86296 D85 -1.85313 0.00000 0.00000 -0.00200 -0.00200 -1.85513 D86 0.00075 0.00000 0.00000 -0.00054 -0.00054 0.00021 D87 2.64829 0.00001 0.00000 0.00056 0.00056 2.64885 D88 1.77229 0.00001 0.00000 0.00041 0.00041 1.77269 D89 1.78158 -0.00002 0.00000 -0.00105 -0.00105 1.78052 D90 -2.64772 -0.00001 0.00000 0.00041 0.00041 -2.64732 D91 -0.00018 -0.00001 0.00000 0.00150 0.00150 0.00132 Item Value Threshold Converged? Maximum Force 0.000473 0.000450 NO RMS Force 0.000069 0.000300 YES Maximum Displacement 0.005824 0.001800 NO RMS Displacement 0.001519 0.001200 NO Predicted change in Energy=-2.530321D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.326060 -0.759462 0.106113 2 6 0 0.082457 -0.859810 0.583114 3 6 0 -0.898779 1.670655 0.624666 4 6 0 -1.875992 0.660572 0.127924 5 1 0 -1.414805 -1.188698 -0.927185 6 1 0 -1.956609 -1.408789 0.776126 7 1 0 -2.238282 0.946456 -0.895282 8 1 0 -2.774310 0.697099 0.805955 9 1 0 -1.184587 2.728020 0.499572 10 1 0 0.583143 -1.829201 0.424931 11 6 0 0.041493 1.313092 1.587988 12 1 0 0.494830 2.074128 2.241277 13 6 0 0.546244 0.010482 1.566817 14 1 0 1.400459 -0.265038 2.203957 15 8 0 2.672241 1.613295 -0.402806 16 6 0 2.348268 0.270427 -0.680031 17 8 0 3.247726 -0.542154 -0.536921 18 6 0 1.525964 2.395806 -0.645923 19 8 0 1.646360 3.597738 -0.470854 20 6 0 0.923418 0.193135 -1.106622 21 1 0 0.580475 -0.619842 -1.751604 22 6 0 0.415430 1.506220 -1.085341 23 1 0 -0.392934 1.895347 -1.709518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490477 0.000000 3 C 2.521296 2.714370 0.000000 4 C 1.522956 2.520770 1.490626 0.000000 5 H 1.122419 2.151968 3.293998 2.178473 0.000000 6 H 1.126115 2.120477 3.259589 2.170005 1.800906 7 H 2.178324 3.291517 2.151505 1.122468 2.288671 8 H 2.169971 3.261095 2.120918 1.126071 2.899700 9 H 3.512457 3.805904 1.102432 2.211449 4.174843 10 H 2.211570 1.102464 3.805913 3.512054 2.496048 11 C 2.891649 2.394358 1.392822 2.496862 3.834821 12 H 3.987957 3.395225 2.172181 3.476378 4.932737 13 C 2.496396 1.392902 2.394142 2.891411 3.391724 14 H 3.475531 2.172099 3.395227 3.987706 4.310790 15 O 4.677113 3.714199 3.716339 4.677155 4.982979 16 C 3.896072 2.829641 3.769109 4.318492 4.043618 17 O 4.623877 3.372583 4.841416 5.304814 4.723296 18 C 4.319180 3.767398 2.831894 3.896560 4.644987 19 O 5.305974 4.840081 3.375137 4.625196 5.699907 20 C 2.727328 2.161277 2.915617 3.095043 2.721938 21 H 2.665611 2.399274 3.616798 3.347583 2.232578 22 C 3.096073 2.914226 2.162940 2.727223 3.261496 23 H 3.348917 3.615667 2.398913 2.664643 3.341795 6 7 8 9 10 6 H 0.000000 7 H 2.901745 0.000000 8 H 2.259268 1.801031 0.000000 9 H 4.217309 2.495969 2.597254 0.000000 10 H 2.598158 4.172250 4.218988 4.888630 0.000000 11 C 3.472775 3.390933 2.986599 2.165628 3.394125 12 H 4.504102 4.310400 3.826701 2.506303 4.306145 13 C 2.983923 3.832958 3.475117 3.394083 2.165570 14 H 3.823189 4.930866 4.506531 4.306482 2.505902 15 O 5.652356 4.980004 5.653799 4.114854 4.110992 16 C 4.844804 4.641097 5.350795 4.462319 2.957202 17 O 5.436934 5.695671 6.293169 5.604797 3.111536 18 C 5.350279 4.041330 4.846226 2.961353 4.459408 19 O 6.292985 4.722275 5.439326 3.116472 5.602190 20 C 3.795452 3.257069 4.193461 3.667313 2.559547 21 H 3.667241 3.336461 4.419279 4.403569 2.489952 22 C 4.193913 2.718758 3.795539 2.562187 3.665253 23 H 4.420500 2.229054 3.665290 2.490008 4.402369 11 12 13 14 15 11 C 0.000000 12 H 1.100671 0.000000 13 C 1.397145 2.171676 0.000000 14 H 2.171796 2.508636 1.100701 0.000000 15 O 3.312736 3.456105 3.311841 3.455544 0.000000 16 C 3.398863 3.901616 2.891917 3.082605 1.408938 17 O 4.270492 4.705502 3.468302 3.316866 2.234978 18 C 2.892452 3.082635 3.397917 3.900982 1.409035 19 O 3.469011 3.317087 4.269750 4.704904 2.234967 20 C 3.048445 3.863968 2.706085 3.376007 2.360211 21 H 3.896102 4.817459 3.377927 4.055209 3.343896 22 C 2.706255 3.375680 3.047669 3.863563 2.360194 23 H 3.376580 4.053254 3.894758 4.816514 3.344002 16 17 18 19 20 16 C 0.000000 17 O 1.220571 0.000000 18 C 2.279163 3.407045 0.000000 19 O 3.406968 4.439307 1.220567 0.000000 20 C 1.489346 2.503521 2.329606 3.538103 0.000000 21 H 2.250764 2.931845 3.348226 4.534801 1.092952 22 C 2.329661 3.538149 1.489207 2.503444 1.408082 23 H 3.348790 4.535504 2.250303 2.931065 2.234679 21 22 23 21 H 0.000000 22 C 2.234119 0.000000 23 H 2.697308 1.092918 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 2.401437 0.762164 -0.515331 2 6 0 1.302373 1.356855 0.297025 3 6 0 1.304266 -1.357514 0.297142 4 6 0 2.401454 -0.760792 -0.516533 5 1 0 2.353318 1.145976 -1.568990 6 1 0 3.375523 1.129998 -0.086390 7 1 0 2.350057 -1.142691 -1.570784 8 1 0 3.376806 -1.129264 -0.091150 9 1 0 1.155297 -2.444753 0.191897 10 1 0 1.151419 2.443875 0.192020 11 6 0 0.846483 -0.699288 1.436056 12 1 0 0.348704 -1.255195 2.245167 13 6 0 0.845892 0.697857 1.436113 14 1 0 0.348528 1.253441 2.245742 15 8 0 -2.154316 0.000186 0.219439 16 6 0 -1.466736 1.139660 -0.243097 17 8 0 -1.949121 2.219823 0.057475 18 6 0 -1.467021 -1.139504 -0.243286 19 8 0 -1.950087 -2.219483 0.056840 20 6 0 -0.277026 0.703962 -1.025982 21 1 0 0.142262 1.348018 -1.803113 22 6 0 -0.277183 -0.704120 -1.025887 23 1 0 0.142648 -1.349290 -1.801753 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578259 0.8582241 0.6510276 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6381445120 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515039536154E-01 A.U. after 11 cycles Convg = 0.9428D-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 -0.000046571 0.000020631 0.000003934 2 6 -0.000031914 -0.000260307 -0.000083701 3 6 -0.000212925 0.000027500 -0.000095729 4 6 0.000004974 0.000059214 -0.000044723 5 1 0.000007123 0.000010592 -0.000001832 6 1 -0.000008604 0.000000160 0.000000959 7 1 -0.000050579 -0.000018072 0.000014187 8 1 0.000006698 0.000008862 0.000013598 9 1 0.000040731 -0.000040859 -0.000022100 10 1 -0.000035465 0.000029286 0.000016178 11 6 0.000095581 0.000095920 0.000099287 12 1 -0.000043978 -0.000016862 0.000029132 13 6 0.000233484 -0.000032689 0.000171906 14 1 -0.000022159 0.000023037 -0.000008337 15 8 -0.000008833 0.000012954 -0.000068865 16 6 -0.000013540 -0.000036972 0.000022438 17 8 -0.000008610 0.000035105 0.000003508 18 6 0.000012088 0.000023127 0.000065613 19 8 0.000018253 -0.000023216 0.000014141 20 6 0.000158726 -0.000316547 -0.000078484 21 1 0.000019927 -0.000053404 0.000026217 22 6 -0.000116215 0.000455568 -0.000039054 23 1 0.000001807 -0.000003029 -0.000038273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000455568 RMS 0.000096343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000370534 RMS 0.000044378 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 16 17 26 28 29 30 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05231 -0.00149 0.00287 0.00501 0.00698 Eigenvalues --- 0.00893 0.01128 0.01337 0.01591 0.01755 Eigenvalues --- 0.01891 0.02024 0.02560 0.02695 0.02933 Eigenvalues --- 0.02956 0.02982 0.03272 0.03596 0.03716 Eigenvalues --- 0.03754 0.03795 0.04252 0.05888 0.05907 Eigenvalues --- 0.06330 0.06899 0.07203 0.07268 0.07294 Eigenvalues --- 0.08389 0.09961 0.10192 0.10546 0.10882 Eigenvalues --- 0.11302 0.11976 0.15132 0.16300 0.21841 Eigenvalues --- 0.25889 0.25955 0.26427 0.28986 0.30557 Eigenvalues --- 0.30847 0.31795 0.31929 0.32111 0.32251 Eigenvalues --- 0.32332 0.33476 0.36213 0.37028 0.39655 Eigenvalues --- 0.40462 0.40900 0.41591 0.47322 0.50875 Eigenvalues --- 0.57186 1.10527 1.11364 Eigenvectors required to have negative eigenvalues: R11 R7 R14 R15 D32 1 0.55075 0.42583 0.30201 0.22741 -0.13797 D33 D20 D40 R17 D31 1 -0.13241 0.13101 -0.12651 0.11942 -0.11745 RFO step: Lambda0=4.668873968D-10 Lambda=-1.49428954D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06623496 RMS(Int)= 0.00220450 Iteration 2 RMS(Cart)= 0.00258828 RMS(Int)= 0.00079056 Iteration 3 RMS(Cart)= 0.00000305 RMS(Int)= 0.00079055 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81659 0.00010 0.00000 0.00556 0.00556 2.82215 R2 2.87797 0.00008 0.00000 0.00103 0.00087 2.87884 R3 2.12106 0.00000 0.00000 -0.00079 -0.00079 2.12028 R4 2.12805 0.00001 0.00000 0.00024 0.00024 2.12829 R5 2.08335 -0.00005 0.00000 -0.00426 -0.00346 2.07989 R6 2.63220 0.00021 0.00000 0.01238 0.01295 2.64515 R7 4.08422 0.00006 0.00000 -0.04199 -0.04315 4.04107 R8 2.81687 0.00001 0.00000 -0.00577 -0.00589 2.81098 R9 2.08329 -0.00002 0.00000 -0.00137 -0.00035 2.08294 R10 2.63205 0.00020 0.00000 0.00817 0.00865 2.64070 R11 4.08736 0.00005 0.00000 0.04043 0.03902 4.12638 R12 2.12116 0.00000 0.00000 0.00091 0.00091 2.12206 R13 2.12797 0.00000 0.00000 0.00020 0.00020 2.12817 R14 4.84183 -0.00002 0.00000 0.04491 0.04533 4.88717 R15 4.83684 0.00002 0.00000 -0.04011 -0.03962 4.79722 R16 2.07997 -0.00001 0.00000 -0.00062 -0.00062 2.07935 R17 2.64022 0.00013 0.00000 0.00255 0.00366 2.64388 R18 2.08002 -0.00003 0.00000 -0.00314 -0.00314 2.07688 R19 2.66251 0.00004 0.00000 -0.00044 -0.00017 2.66234 R20 2.66269 0.00001 0.00000 -0.00011 0.00016 2.66285 R21 2.30654 -0.00003 0.00000 -0.00019 -0.00019 2.30635 R22 2.81446 -0.00003 0.00000 -0.00070 -0.00079 2.81367 R23 2.30654 -0.00002 0.00000 -0.00017 -0.00017 2.30637 R24 2.81419 0.00002 0.00000 -0.00219 -0.00229 2.81190 R25 2.06538 0.00002 0.00000 -0.00011 -0.00011 2.06527 R26 2.66089 0.00037 0.00000 0.02097 0.01969 2.68058 R27 2.06532 0.00002 0.00000 -0.00133 -0.00133 2.06399 A1 1.98169 0.00005 0.00000 0.00263 0.00040 1.98210 A2 1.92154 -0.00001 0.00000 0.00114 0.00185 1.92339 A3 1.87539 -0.00002 0.00000 -0.00596 -0.00530 1.87009 A4 1.91900 -0.00002 0.00000 -0.00301 -0.00281 1.91620 A5 1.90385 -0.00001 0.00000 0.00248 0.00361 1.90746 A6 1.85767 0.00001 0.00000 0.00273 0.00240 1.86007 A7 2.02914 0.00002 0.00000 0.00272 0.00253 2.03167 A8 2.09278 -0.00002 0.00000 -0.01410 -0.01494 2.07784 A9 1.65560 -0.00002 0.00000 0.01446 0.01383 1.66943 A10 2.09382 0.00001 0.00000 -0.00291 -0.00247 2.09135 A11 1.68926 0.00002 0.00000 0.02176 0.02151 1.71078 A12 2.02879 0.00002 0.00000 -0.00564 -0.00609 2.02270 A13 2.09335 -0.00001 0.00000 0.01601 0.01527 2.10862 A14 1.65424 0.00002 0.00000 -0.00220 -0.00253 1.65171 A15 2.09407 -0.00001 0.00000 -0.00111 -0.00007 2.09400 A16 1.68817 0.00001 0.00000 -0.02602 -0.02663 1.66153 A17 1.98218 0.00000 0.00000 -0.00211 -0.00409 1.97809 A18 1.91875 0.00000 0.00000 -0.00032 -0.00026 1.91849 A19 1.90385 0.00000 0.00000 0.00164 0.00278 1.90663 A20 1.92067 0.00002 0.00000 0.00217 0.00284 1.92351 A21 1.87585 -0.00001 0.00000 0.00404 0.00459 1.88044 A22 1.85785 -0.00001 0.00000 -0.00560 -0.00590 1.85195 A23 2.10721 -0.00001 0.00000 -0.00761 -0.00728 2.09993 A24 2.06321 0.00003 0.00000 0.00542 0.00475 2.06796 A25 2.09999 -0.00001 0.00000 0.00298 0.00326 2.10325 A26 2.06342 -0.00005 0.00000 -0.00957 -0.01011 2.05331 A27 2.10692 0.00004 0.00000 0.00820 0.00848 2.11539 A28 2.10015 0.00001 0.00000 0.00192 0.00214 2.10229 A29 1.88420 0.00010 0.00000 0.00378 0.00363 1.88783 A30 2.02862 -0.00002 0.00000 -0.00180 -0.00160 2.02703 A31 1.90266 -0.00001 0.00000 0.00157 0.00101 1.90367 A32 2.35186 0.00003 0.00000 0.00006 0.00024 2.35210 A33 2.02849 -0.00002 0.00000 -0.00300 -0.00277 2.02572 A34 1.90268 -0.00002 0.00000 -0.00016 -0.00066 1.90202 A35 2.35197 0.00004 0.00000 0.00304 0.00324 2.35521 A36 1.74528 0.00001 0.00000 -0.03983 -0.03868 1.70661 A37 1.54769 -0.00001 0.00000 0.02800 0.02828 1.57598 A38 1.87772 0.00000 0.00000 0.01267 0.01048 1.88820 A39 1.56760 0.00004 0.00000 -0.06298 -0.06176 1.50583 A40 1.29084 -0.00001 0.00000 0.04780 0.04822 1.33905 A41 2.31829 -0.00001 0.00000 0.01491 0.01093 2.32922 A42 2.10345 0.00001 0.00000 -0.00153 -0.00140 2.10205 A43 1.86755 -0.00003 0.00000 -0.00470 -0.00485 1.86270 A44 2.20108 0.00002 0.00000 0.00316 0.00335 2.20443 A45 1.74610 0.00003 0.00000 0.02770 0.02869 1.77480 A46 1.87763 -0.00003 0.00000 -0.01732 -0.01908 1.85855 A47 1.54584 0.00001 0.00000 -0.01378 -0.01348 1.53236 A48 1.56910 0.00004 0.00000 0.05905 0.06030 1.62940 A49 2.31764 -0.00003 0.00000 -0.02170 -0.02532 2.29231 A50 1.28868 0.00001 0.00000 -0.03886 -0.03804 1.25064 A51 1.86762 -0.00003 0.00000 -0.00073 -0.00051 1.86711 A52 2.10296 0.00003 0.00000 0.00058 0.00044 2.10340 A53 2.20214 0.00000 0.00000 0.00352 0.00364 2.20578 D1 -2.96382 0.00001 0.00000 0.05664 0.05759 -2.90623 D2 0.56395 0.00001 0.00000 0.09622 0.09641 0.66036 D3 -1.19366 0.00000 0.00000 0.06481 0.06618 -1.12748 D4 -0.80379 0.00001 0.00000 0.05549 0.05562 -0.74817 D5 2.72398 0.00001 0.00000 0.09507 0.09444 2.81843 D6 0.96637 0.00000 0.00000 0.06366 0.06421 1.03058 D7 1.21246 0.00001 0.00000 0.05602 0.05648 1.26894 D8 -1.54296 0.00000 0.00000 0.09560 0.09530 -1.44765 D9 2.98262 0.00000 0.00000 0.06419 0.06507 3.04769 D10 -0.00214 0.00000 0.00000 -0.12312 -0.12313 -0.12527 D11 2.15830 0.00003 0.00000 -0.12205 -0.12258 2.03572 D12 -2.09384 0.00001 0.00000 -0.12803 -0.12825 -2.22209 D13 -2.16355 -0.00001 0.00000 -0.12422 -0.12370 -2.28725 D14 -0.00311 0.00002 0.00000 -0.12315 -0.12315 -0.12626 D15 2.02793 0.00000 0.00000 -0.12914 -0.12881 1.89912 D16 2.08866 0.00000 0.00000 -0.12724 -0.12708 1.96159 D17 -2.03408 0.00003 0.00000 -0.12617 -0.12653 -2.16061 D18 -0.00304 0.00001 0.00000 -0.13216 -0.13219 -0.13523 D19 -0.58882 0.00003 0.00000 -0.01896 -0.01860 -0.60742 D20 2.72278 0.00001 0.00000 -0.02278 -0.02213 2.70064 D21 2.95329 0.00002 0.00000 0.02097 0.02060 2.97389 D22 -0.01829 0.00000 0.00000 0.01716 0.01706 -0.00123 D23 1.14962 0.00001 0.00000 0.00807 0.00698 1.15660 D24 -1.82196 0.00000 0.00000 0.00426 0.00344 -1.81852 D25 3.05448 -0.00007 0.00000 0.05905 0.05880 3.11328 D26 -1.12073 -0.00006 0.00000 0.05973 0.05918 -1.06155 D27 1.10752 -0.00004 0.00000 0.07656 0.07674 1.18426 D28 0.94378 -0.00004 0.00000 0.06699 0.06732 1.01110 D29 3.05176 -0.00003 0.00000 0.06768 0.06769 3.11945 D30 -1.00318 -0.00001 0.00000 0.08451 0.08525 -0.91792 D31 2.96614 0.00000 0.00000 0.06731 0.06626 3.03240 D32 0.80674 -0.00001 0.00000 0.06760 0.06741 0.87415 D33 -1.20952 0.00000 0.00000 0.07087 0.07037 -1.13915 D34 -0.56030 0.00000 0.00000 0.09229 0.09207 -0.46823 D35 -2.71969 -0.00002 0.00000 0.09258 0.09322 -2.62647 D36 1.54723 -0.00001 0.00000 0.09584 0.09618 1.64342 D37 1.19533 0.00002 0.00000 0.06360 0.06208 1.25741 D38 -0.96406 0.00001 0.00000 0.06389 0.06323 -0.90083 D39 -2.98032 0.00001 0.00000 0.06716 0.06620 -2.91413 D40 -2.72544 0.00003 0.00000 -0.01095 -0.01154 -2.73698 D41 0.58663 0.00001 0.00000 -0.01648 -0.01674 0.56989 D42 0.01688 0.00003 0.00000 0.01416 0.01419 0.03107 D43 -2.95423 0.00001 0.00000 0.00864 0.00899 -2.94524 D44 1.82142 0.00000 0.00000 0.00388 0.00465 1.82608 D45 -1.14969 -0.00002 0.00000 -0.00164 -0.00055 -1.15024 D46 -3.05359 0.00005 0.00000 0.07588 0.07634 -2.97725 D47 -1.10624 0.00001 0.00000 0.08098 0.08116 -1.02508 D48 1.12242 0.00001 0.00000 0.07580 0.07643 1.19884 D49 -0.94275 0.00005 0.00000 0.08744 0.08720 -0.85556 D50 1.00459 0.00001 0.00000 0.09254 0.09202 1.09661 D51 -3.04994 0.00001 0.00000 0.08736 0.08728 -2.96265 D52 0.00063 -0.00001 0.00000 -0.01631 -0.01633 -0.01570 D53 2.97290 0.00001 0.00000 -0.01187 -0.01216 2.96073 D54 -2.97121 -0.00003 0.00000 -0.02074 -0.02047 -2.99168 D55 0.00106 -0.00001 0.00000 -0.01630 -0.01631 -0.01525 D56 3.12322 0.00002 0.00000 -0.05166 -0.05093 3.07230 D57 -0.01051 0.00002 0.00000 -0.03371 -0.03320 -0.04371 D58 -3.12281 -0.00002 0.00000 0.02081 0.01980 -3.10302 D59 0.01064 -0.00003 0.00000 0.00886 0.00811 0.01876 D60 -1.94856 0.00000 0.00000 0.05031 0.05135 -1.89720 D61 -2.35383 0.00000 0.00000 0.05902 0.06003 -2.29380 D62 2.68708 0.00000 0.00000 0.04166 0.04164 2.72872 D63 0.00632 -0.00001 0.00000 0.04669 0.04625 0.05258 D64 1.20297 0.00001 0.00000 0.07299 0.07378 1.27675 D65 0.79769 0.00001 0.00000 0.08170 0.08246 0.88015 D66 -0.44459 0.00000 0.00000 0.06434 0.06407 -0.38052 D67 -3.12534 0.00000 0.00000 0.06937 0.06868 -3.05666 D68 1.94846 -0.00001 0.00000 0.01254 0.01159 1.96005 D69 2.35343 -0.00001 0.00000 0.02224 0.02083 2.37426 D70 -0.00668 0.00003 0.00000 0.02056 0.02104 0.01436 D71 -2.68898 0.00003 0.00000 0.01311 0.01310 -2.67588 D72 -1.20342 -0.00002 0.00000 -0.00260 -0.00328 -1.20670 D73 -0.79845 -0.00001 0.00000 0.00709 0.00596 -0.79249 D74 3.12463 0.00002 0.00000 0.00541 0.00617 3.13079 D75 0.44233 0.00002 0.00000 -0.00203 -0.00177 0.44056 D76 -0.00071 -0.00002 0.00000 -0.10518 -0.10529 -0.10600 D77 0.00712 -0.00001 0.00000 -0.15554 -0.15434 -0.14722 D78 1.86247 -0.00001 0.00000 -0.08143 -0.08115 1.78132 D79 -1.77208 -0.00001 0.00000 -0.07454 -0.07380 -1.84588 D80 -0.00954 0.00000 0.00000 -0.15322 -0.15407 -0.16361 D81 -0.00171 0.00000 0.00000 -0.20357 -0.20312 -0.20483 D82 1.85363 0.00000 0.00000 -0.12946 -0.12993 1.72370 D83 -1.78091 0.00001 0.00000 -0.12257 -0.12258 -1.90350 D84 -1.86296 -0.00001 0.00000 -0.06352 -0.06395 -1.92691 D85 -1.85513 -0.00001 0.00000 -0.11387 -0.11300 -1.96813 D86 0.00021 -0.00001 0.00000 -0.03976 -0.03981 -0.03960 D87 2.64885 0.00000 0.00000 -0.03287 -0.03246 2.61639 D88 1.77269 -0.00001 0.00000 -0.05633 -0.05716 1.71554 D89 1.78052 -0.00001 0.00000 -0.10668 -0.10621 1.67431 D90 -2.64732 -0.00001 0.00000 -0.03257 -0.03302 -2.68034 D91 0.00132 0.00000 0.00000 -0.02568 -0.02567 -0.02435 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.270712 0.001800 NO RMS Displacement 0.066320 0.001200 NO Predicted change in Energy=-4.280670D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.310354 -0.779760 0.150305 2 6 0 0.120269 -0.830716 0.575761 3 6 0 -0.948601 1.664750 0.621797 4 6 0 -1.876947 0.632945 0.086793 5 1 0 -1.437287 -1.284993 -0.843435 6 1 0 -1.900161 -1.384002 0.895583 7 1 0 -2.166639 0.881891 -0.969197 8 1 0 -2.826474 0.679481 0.690538 9 1 0 -1.270209 2.711825 0.498736 10 1 0 0.643496 -1.786428 0.420079 11 6 0 0.006501 1.336611 1.587625 12 1 0 0.419172 2.114487 2.247447 13 6 0 0.567906 0.055351 1.562581 14 1 0 1.436761 -0.184479 2.191434 15 8 0 2.685742 1.535788 -0.373706 16 6 0 2.318818 0.223302 -0.730931 17 8 0 3.204184 -0.615206 -0.680175 18 6 0 1.572081 2.374462 -0.578673 19 8 0 1.745371 3.561065 -0.351705 20 6 0 0.884088 0.210447 -1.128790 21 1 0 0.498976 -0.572610 -1.786764 22 6 0 0.431257 1.553303 -1.066879 23 1 0 -0.351798 2.001966 -1.682070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493416 0.000000 3 C 2.515710 2.715134 0.000000 4 C 1.523416 2.523938 1.487507 0.000000 5 H 1.122003 2.155566 3.329670 2.176491 0.000000 6 H 1.126242 2.119091 3.205512 2.173190 1.802287 7 H 2.178897 3.248056 2.151221 1.122948 2.289795 8 H 2.172523 3.313180 2.121765 1.126178 2.853432 9 H 3.509157 3.806437 1.102245 2.204444 4.219467 10 H 2.214427 1.100631 3.806059 3.509569 2.485470 11 C 2.877329 2.394601 1.397397 2.508987 3.855824 12 H 3.970634 3.399720 2.171590 3.483612 4.955447 13 C 2.493952 1.399753 2.403129 2.913566 3.406792 14 H 3.473789 2.182011 3.401963 4.009782 4.322234 15 O 4.648132 3.617109 3.770425 4.673896 5.017650 16 C 3.866989 2.766228 3.818857 4.294289 4.049189 17 O 4.593237 3.336817 4.913141 5.288101 4.692389 18 C 4.334623 3.703193 2.880739 3.920653 4.745314 19 O 5.332188 4.773771 3.435287 4.678391 5.818538 20 C 2.726200 2.138441 2.922037 3.046220 2.776067 21 H 2.658726 2.406567 3.591995 3.257083 2.268584 22 C 3.155618 2.911790 2.183587 2.739675 3.405482 23 H 3.466183 3.653044 2.403683 2.707244 3.561698 6 7 8 9 10 6 H 0.000000 7 H 2.946640 0.000000 8 H 2.271136 1.797518 0.000000 9 H 4.162947 2.511390 2.566939 0.000000 10 H 2.618824 4.116658 4.265507 4.889042 0.000000 11 C 3.393525 3.386244 3.043408 2.169535 3.394450 12 H 4.409791 4.307263 3.875232 2.503759 4.313551 13 C 2.933935 3.817173 3.559749 3.401071 2.168680 14 H 3.775331 4.910319 4.601553 4.310625 2.516586 15 O 5.582720 4.932321 5.678944 4.218266 3.979696 16 C 4.798829 4.539806 5.357491 4.537173 2.858416 17 O 5.397073 5.583062 6.318537 5.699049 3.023151 18 C 5.325030 4.044541 4.881716 3.058306 4.378673 19 O 6.268916 4.781537 5.503777 3.246256 5.514114 20 C 3.793730 3.127818 4.159113 3.680588 2.538580 21 H 3.689065 3.144757 4.331672 4.375048 2.522776 22 C 4.232555 2.685033 3.803274 2.586177 3.661952 23 H 4.528410 2.248645 3.674541 2.470485 4.445398 11 12 13 14 15 11 C 0.000000 12 H 1.100343 0.000000 13 C 1.399081 2.175133 0.000000 14 H 2.173463 2.514730 1.099038 0.000000 15 O 3.326382 3.513214 3.228951 3.331548 0.000000 16 C 3.458607 4.006990 2.890345 3.079696 1.408851 17 O 4.379232 4.876319 3.525558 3.399331 2.233714 18 C 2.867232 3.063289 3.312342 3.773590 1.409122 19 O 3.425326 3.256836 4.164245 4.537829 2.233054 20 C 3.068764 3.903907 2.714314 3.388997 2.360643 21 H 3.908217 4.847857 3.408401 4.105624 3.350227 22 C 2.696991 3.361522 3.029289 3.827209 2.358707 23 H 3.355887 4.006015 3.893960 4.794113 3.340028 16 17 18 19 20 16 C 0.000000 17 O 1.220469 0.000000 18 C 2.282167 3.407664 0.000000 19 O 3.407831 4.435906 1.220480 0.000000 20 C 1.488929 2.503159 2.336434 3.545746 0.000000 21 H 2.249464 2.923098 3.360993 4.549743 1.092895 22 C 2.333378 3.541341 1.487995 2.503893 1.418503 23 H 3.346715 4.527515 2.248900 2.932368 2.245679 21 22 23 21 H 0.000000 22 C 2.245513 0.000000 23 H 2.713525 1.092215 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 -2.384668 -0.866426 -0.413730 2 6 0 -1.218266 -1.343435 0.387682 3 6 0 -1.386594 1.359930 0.199445 4 6 0 -2.421040 0.645636 -0.595779 5 1 0 -2.397989 -1.370172 -1.416203 6 1 0 -3.316060 -1.198773 0.125227 7 1 0 -2.319508 0.902528 -1.684222 8 1 0 -3.428588 1.033851 -0.275760 9 1 0 -1.304023 2.444091 0.018555 10 1 0 -1.013555 -2.424465 0.358443 11 6 0 -0.886478 0.809353 1.382436 12 1 0 -0.435755 1.456949 2.149392 13 6 0 -0.788243 -0.582776 1.481202 14 1 0 -0.247221 -1.044976 2.318787 15 8 0 2.133254 0.008953 0.239896 16 6 0 1.468704 -1.138182 -0.236881 17 8 0 1.984594 -2.210357 0.034857 18 6 0 1.451776 1.143914 -0.242882 19 8 0 1.934671 2.225234 0.052299 20 6 0 0.270389 -0.718312 -1.014480 21 1 0 -0.157531 -1.379492 -1.772203 22 6 0 0.280779 0.699794 -1.046405 23 1 0 -0.118074 1.332846 -1.842078 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573928 0.8588393 0.6515132 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6381855938 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.508641478831E-01 A.U. after 18 cycles Convg = 0.9509D-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 0.001181005 -0.000190708 -0.000123093 2 6 -0.000595786 0.003729127 0.001954248 3 6 0.006361163 0.000047388 0.000316295 4 6 -0.000129667 -0.002059529 0.000631102 5 1 0.000225357 -0.000007200 -0.000025897 6 1 -0.000241130 0.000239876 -0.000203659 7 1 0.000405759 0.000260418 -0.000000987 8 1 0.000250498 -0.000359955 0.000317050 9 1 0.000447516 0.000193074 0.000391547 10 1 0.000485195 -0.000933179 -0.000363941 11 6 -0.001559242 -0.002545137 -0.002513776 12 1 0.000302057 -0.000134872 0.000092236 13 6 -0.005095467 0.002421198 -0.003687860 14 1 0.000305754 -0.000447835 0.000096237 15 8 0.000694108 0.000061282 -0.000026746 16 6 -0.000147057 0.001776030 -0.001318366 17 8 -0.000014985 -0.000848600 0.001150348 18 6 0.000234612 -0.001529867 -0.001851176 19 8 -0.000387666 0.000353310 0.000536935 20 6 -0.001363349 0.007583456 0.002549168 21 1 -0.000423562 0.000825241 -0.000327242 22 6 -0.000973753 -0.007971069 0.002573257 23 1 0.000038640 -0.000462449 -0.000165680 ------------------------------------------------------------------- Cartesian Forces: Max 0.007971069 RMS 0.002015170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007397716 RMS 0.000958585 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 25 29 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05450 0.00069 0.00154 0.00585 0.00642 Eigenvalues --- 0.00882 0.01130 0.01383 0.01625 0.01763 Eigenvalues --- 0.01887 0.02026 0.02558 0.02701 0.02923 Eigenvalues --- 0.02964 0.02988 0.03260 0.03588 0.03726 Eigenvalues --- 0.03755 0.03790 0.04239 0.05878 0.05955 Eigenvalues --- 0.06360 0.06919 0.07237 0.07272 0.07373 Eigenvalues --- 0.08386 0.10085 0.10217 0.10670 0.10892 Eigenvalues --- 0.11309 0.11978 0.15124 0.16293 0.21841 Eigenvalues --- 0.25906 0.25949 0.26405 0.28998 0.30553 Eigenvalues --- 0.30859 0.31797 0.31920 0.32115 0.32251 Eigenvalues --- 0.32332 0.33531 0.36241 0.37021 0.39664 Eigenvalues --- 0.40462 0.40901 0.41760 0.47407 0.50925 Eigenvalues --- 0.57435 1.10526 1.11365 Eigenvectors required to have negative eigenvalues: R11 R7 R15 R14 D20 1 0.49079 0.48516 0.27384 0.23945 0.14406 D32 D90 D33 R17 D40 1 -0.13446 -0.13178 -0.13155 0.12246 -0.11911 RFO step: Lambda0=2.098115464D-05 Lambda=-1.00096975D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03597803 RMS(Int)= 0.00068458 Iteration 2 RMS(Cart)= 0.00075749 RMS(Int)= 0.00025825 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00025825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82215 -0.00239 0.00000 -0.00616 -0.00619 2.81596 R2 2.87884 -0.00239 0.00000 -0.00149 -0.00160 2.87724 R3 2.12028 0.00000 0.00000 0.00000 0.00000 2.12028 R4 2.12829 -0.00014 0.00000 0.00029 0.00029 2.12858 R5 2.07989 0.00088 0.00000 0.00273 0.00297 2.08286 R6 2.64515 -0.00401 0.00000 -0.01202 -0.01182 2.63333 R7 4.04107 -0.00090 0.00000 0.04117 0.04079 4.08186 R8 2.81098 0.00035 0.00000 0.00652 0.00646 2.81744 R9 2.08294 0.00021 0.00000 -0.00048 -0.00015 2.08279 R10 2.64070 -0.00445 0.00000 -0.00867 -0.00851 2.63218 R11 4.12638 -0.00194 0.00000 -0.03270 -0.03318 4.09320 R12 2.12206 -0.00005 0.00000 -0.00032 -0.00032 2.12174 R13 2.12817 -0.00006 0.00000 -0.00067 -0.00067 2.12749 R14 4.88717 -0.00073 0.00000 -0.03389 -0.03373 4.85344 R15 4.79722 0.00005 0.00000 0.03233 0.03251 4.82973 R16 2.07935 0.00007 0.00000 0.00082 0.00082 2.08017 R17 2.64388 -0.00399 0.00000 -0.00571 -0.00533 2.63855 R18 2.07688 0.00039 0.00000 0.00263 0.00263 2.07951 R19 2.66234 -0.00120 0.00000 -0.00008 0.00000 2.66234 R20 2.66285 -0.00089 0.00000 -0.00058 -0.00048 2.66237 R21 2.30635 0.00062 0.00000 0.00031 0.00031 2.30666 R22 2.81367 0.00044 0.00000 0.00054 0.00050 2.81416 R23 2.30637 0.00039 0.00000 0.00014 0.00014 2.30651 R24 2.81190 -0.00034 0.00000 0.00268 0.00266 2.81456 R25 2.06527 -0.00025 0.00000 0.00009 0.00009 2.06537 R26 2.68058 -0.00740 0.00000 -0.01983 -0.02021 2.66037 R27 2.06399 -0.00012 0.00000 0.00164 0.00164 2.06563 A1 1.98210 -0.00109 0.00000 -0.00173 -0.00218 1.97992 A2 1.92339 0.00021 0.00000 0.00183 0.00196 1.92535 A3 1.87009 0.00055 0.00000 0.00165 0.00178 1.87187 A4 1.91620 0.00054 0.00000 0.00409 0.00404 1.92024 A5 1.90746 -0.00002 0.00000 -0.00524 -0.00492 1.90253 A6 1.86007 -0.00014 0.00000 -0.00073 -0.00079 1.85928 A7 2.03167 -0.00026 0.00000 0.00079 0.00063 2.03230 A8 2.07784 0.00034 0.00000 0.00818 0.00794 2.08578 A9 1.66943 0.00044 0.00000 -0.00777 -0.00796 1.66147 A10 2.09135 -0.00006 0.00000 0.00271 0.00274 2.09409 A11 1.71078 -0.00067 0.00000 -0.01565 -0.01575 1.69503 A12 2.02270 0.00009 0.00000 0.00496 0.00463 2.02733 A13 2.10862 -0.00019 0.00000 -0.00935 -0.00950 2.09912 A14 1.65171 -0.00034 0.00000 -0.00265 -0.00265 1.64906 A15 2.09400 -0.00003 0.00000 -0.00141 -0.00102 2.09299 A16 1.66153 0.00017 0.00000 0.02013 0.01984 1.68138 A17 1.97809 0.00003 0.00000 0.00524 0.00483 1.98292 A18 1.91849 0.00016 0.00000 -0.00022 -0.00029 1.91820 A19 1.90663 -0.00024 0.00000 -0.00306 -0.00274 1.90389 A20 1.92351 -0.00043 0.00000 -0.00618 -0.00603 1.91748 A21 1.88044 0.00026 0.00000 -0.00070 -0.00059 1.87985 A22 1.85195 0.00023 0.00000 0.00494 0.00487 1.85682 A23 2.09993 0.00053 0.00000 0.00610 0.00617 2.10610 A24 2.06796 -0.00047 0.00000 -0.00330 -0.00347 2.06449 A25 2.10325 -0.00008 0.00000 -0.00356 -0.00350 2.09975 A26 2.05331 0.00131 0.00000 0.00920 0.00909 2.06240 A27 2.11539 -0.00101 0.00000 -0.00782 -0.00776 2.10763 A28 2.10229 -0.00033 0.00000 -0.00187 -0.00184 2.10046 A29 1.88783 -0.00226 0.00000 -0.00387 -0.00398 1.88385 A30 2.02703 -0.00004 0.00000 0.00143 0.00149 2.02851 A31 1.90367 0.00059 0.00000 -0.00077 -0.00104 1.90263 A32 2.35210 -0.00054 0.00000 -0.00016 -0.00011 2.35199 A33 2.02572 -0.00011 0.00000 0.00210 0.00217 2.02789 A34 1.90202 0.00087 0.00000 0.00137 0.00117 1.90320 A35 2.35521 -0.00076 0.00000 -0.00322 -0.00316 2.35205 A36 1.70661 0.00010 0.00000 0.02063 0.02103 1.72763 A37 1.57598 -0.00027 0.00000 -0.02155 -0.02150 1.55447 A38 1.88820 0.00009 0.00000 -0.00453 -0.00530 1.88290 A39 1.50583 -0.00043 0.00000 0.03221 0.03259 1.53842 A40 1.33905 0.00001 0.00000 -0.02973 -0.02969 1.30937 A41 2.32922 0.00023 0.00000 -0.00439 -0.00570 2.32351 A42 2.10205 -0.00015 0.00000 0.00385 0.00393 2.10598 A43 1.86270 0.00042 0.00000 0.00554 0.00537 1.86807 A44 2.20443 -0.00022 0.00000 -0.00453 -0.00444 2.19999 A45 1.77480 -0.00033 0.00000 -0.01042 -0.01008 1.76472 A46 1.85855 0.00053 0.00000 0.01342 0.01288 1.87143 A47 1.53236 -0.00001 0.00000 0.00649 0.00655 1.53891 A48 1.62940 -0.00064 0.00000 -0.03071 -0.03025 1.59915 A49 2.29231 0.00063 0.00000 0.01867 0.01753 2.30984 A50 1.25064 0.00009 0.00000 0.02062 0.02089 1.27152 A51 1.86711 0.00039 0.00000 -0.00020 -0.00020 1.86691 A52 2.10340 -0.00029 0.00000 -0.00154 -0.00160 2.10180 A53 2.20578 -0.00023 0.00000 -0.00360 -0.00354 2.20224 D1 -2.90623 -0.00032 0.00000 -0.01790 -0.01754 -2.92377 D2 0.66036 -0.00034 0.00000 -0.04701 -0.04689 0.61347 D3 -1.12748 0.00011 0.00000 -0.02601 -0.02551 -1.15299 D4 -0.74817 -0.00024 0.00000 -0.01239 -0.01232 -0.76049 D5 2.81843 -0.00027 0.00000 -0.04150 -0.04167 2.77675 D6 1.03058 0.00019 0.00000 -0.02050 -0.02029 1.01029 D7 1.26894 0.00000 0.00000 -0.01139 -0.01125 1.25769 D8 -1.44765 -0.00002 0.00000 -0.04050 -0.04060 -1.48826 D9 3.04769 0.00043 0.00000 -0.01950 -0.01922 3.02847 D10 -0.12527 0.00027 0.00000 0.05728 0.05724 -0.06803 D11 2.03572 -0.00015 0.00000 0.05282 0.05263 2.08835 D12 -2.22209 0.00008 0.00000 0.05688 0.05676 -2.16532 D13 -2.28725 0.00037 0.00000 0.05301 0.05316 -2.23409 D14 -0.12626 -0.00005 0.00000 0.04855 0.04855 -0.07771 D15 1.89912 0.00018 0.00000 0.05261 0.05268 1.95180 D16 1.96159 0.00025 0.00000 0.05457 0.05466 2.01625 D17 -2.16061 -0.00017 0.00000 0.05012 0.05005 -2.11056 D18 -0.13523 0.00006 0.00000 0.05418 0.05418 -0.08105 D19 -0.60742 -0.00050 0.00000 0.01045 0.01057 -0.59686 D20 2.70064 -0.00031 0.00000 0.01390 0.01409 2.71474 D21 2.97389 -0.00048 0.00000 -0.01926 -0.01938 2.95451 D22 -0.00123 -0.00029 0.00000 -0.01582 -0.01585 -0.01708 D23 1.15660 -0.00030 0.00000 -0.00588 -0.00623 1.15037 D24 -1.81852 -0.00011 0.00000 -0.00243 -0.00270 -1.82122 D25 3.11328 0.00127 0.00000 -0.03016 -0.03013 3.08316 D26 -1.06155 0.00108 0.00000 -0.02795 -0.02805 -1.08960 D27 1.18426 0.00075 0.00000 -0.04325 -0.04299 1.14127 D28 1.01110 0.00096 0.00000 -0.03376 -0.03363 0.97747 D29 3.11945 0.00077 0.00000 -0.03156 -0.03155 3.08789 D30 -0.91792 0.00044 0.00000 -0.04685 -0.04650 -0.96442 D31 3.03240 0.00019 0.00000 -0.02459 -0.02496 3.00744 D32 0.87415 0.00029 0.00000 -0.02340 -0.02348 0.85067 D33 -1.13915 0.00010 0.00000 -0.02562 -0.02576 -1.16491 D34 -0.46823 -0.00019 0.00000 -0.04200 -0.04209 -0.51032 D35 -2.62647 -0.00009 0.00000 -0.04081 -0.04062 -2.66709 D36 1.64342 -0.00028 0.00000 -0.04303 -0.04290 1.60051 D37 1.25741 -0.00024 0.00000 -0.02157 -0.02211 1.23530 D38 -0.90083 -0.00014 0.00000 -0.02038 -0.02063 -0.92147 D39 -2.91413 -0.00033 0.00000 -0.02259 -0.02292 -2.93704 D40 -2.73698 -0.00013 0.00000 0.00271 0.00253 -2.73445 D41 0.56989 0.00002 0.00000 0.00826 0.00821 0.57810 D42 0.03107 -0.00050 0.00000 -0.01422 -0.01420 0.01687 D43 -2.94524 -0.00036 0.00000 -0.00866 -0.00852 -2.95376 D44 1.82608 0.00021 0.00000 -0.00489 -0.00467 1.82141 D45 -1.15024 0.00035 0.00000 0.00067 0.00101 -1.14922 D46 -2.97725 -0.00067 0.00000 -0.04662 -0.04651 -3.02376 D47 -1.02508 -0.00020 0.00000 -0.04644 -0.04647 -1.07155 D48 1.19884 -0.00034 0.00000 -0.04564 -0.04548 1.15336 D49 -0.85556 -0.00089 0.00000 -0.05348 -0.05354 -0.90910 D50 1.09661 -0.00041 0.00000 -0.05331 -0.05350 1.04311 D51 -2.96265 -0.00056 0.00000 -0.05251 -0.05251 -3.01517 D52 -0.01570 -0.00005 0.00000 0.00429 0.00428 -0.01141 D53 2.96073 -0.00031 0.00000 0.00027 0.00017 2.96090 D54 -2.99168 0.00003 0.00000 0.00892 0.00899 -2.98269 D55 -0.01525 -0.00022 0.00000 0.00489 0.00488 -0.01037 D56 3.07230 0.00019 0.00000 0.04575 0.04592 3.11822 D57 -0.04371 -0.00002 0.00000 0.02922 0.02932 -0.01439 D58 -3.10302 0.00008 0.00000 -0.02017 -0.02054 -3.12355 D59 0.01876 0.00025 0.00000 -0.00973 -0.01000 0.00875 D60 -1.89720 -0.00035 0.00000 -0.04204 -0.04170 -1.93891 D61 -2.29380 -0.00029 0.00000 -0.04560 -0.04529 -2.33908 D62 2.72872 -0.00007 0.00000 -0.02985 -0.02985 2.69886 D63 0.05258 -0.00011 0.00000 -0.03764 -0.03782 0.01475 D64 1.27675 -0.00063 0.00000 -0.06296 -0.06271 1.21403 D65 0.88015 -0.00057 0.00000 -0.06653 -0.06630 0.81386 D66 -0.38052 -0.00034 0.00000 -0.05077 -0.05086 -0.43138 D67 -3.05666 -0.00039 0.00000 -0.05857 -0.05883 -3.11549 D68 1.96005 0.00025 0.00000 -0.00361 -0.00387 1.95618 D69 2.37426 0.00020 0.00000 -0.00841 -0.00893 2.36533 D70 0.01436 -0.00033 0.00000 -0.01404 -0.01384 0.00052 D71 -2.67588 -0.00003 0.00000 -0.00262 -0.00260 -2.67848 D72 -1.20670 0.00048 0.00000 0.00974 0.00955 -1.19715 D73 -0.79249 0.00043 0.00000 0.00494 0.00449 -0.78800 D74 3.13079 -0.00010 0.00000 -0.00069 -0.00042 3.13037 D75 0.44056 0.00020 0.00000 0.01073 0.01082 0.45137 D76 -0.10600 0.00061 0.00000 0.06049 0.06039 -0.04561 D77 -0.14722 0.00075 0.00000 0.08788 0.08832 -0.05890 D78 1.78132 0.00062 0.00000 0.05431 0.05436 1.83568 D79 -1.84588 0.00029 0.00000 0.04280 0.04302 -1.80287 D80 -0.16361 0.00021 0.00000 0.08740 0.08704 -0.07657 D81 -0.20483 0.00035 0.00000 0.11479 0.11498 -0.08986 D82 1.72370 0.00022 0.00000 0.08122 0.08101 1.80471 D83 -1.90350 -0.00011 0.00000 0.06971 0.06967 -1.83383 D84 -1.92691 0.00029 0.00000 0.03679 0.03660 -1.89031 D85 -1.96813 0.00043 0.00000 0.06418 0.06454 -1.90360 D86 -0.03960 0.00030 0.00000 0.03061 0.03057 -0.00903 D87 2.61639 -0.00003 0.00000 0.01909 0.01923 2.63562 D88 1.71554 0.00021 0.00000 0.02523 0.02495 1.74048 D89 1.67431 0.00034 0.00000 0.05263 0.05288 1.72720 D90 -2.68034 0.00022 0.00000 0.01905 0.01892 -2.66142 D91 -0.02435 -0.00011 0.00000 0.00754 0.00757 -0.01678 Item Value Threshold Converged? Maximum Force 0.007398 0.000450 NO RMS Force 0.000959 0.000300 NO Maximum Displacement 0.170667 0.001800 NO RMS Displacement 0.036017 0.001200 NO Predicted change in Energy=-5.706453D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.320540 -0.772687 0.129352 2 6 0 0.096767 -0.850711 0.582869 3 6 0 -0.916619 1.666809 0.624677 4 6 0 -1.871200 0.646598 0.104296 5 1 0 -1.432628 -1.246122 -0.881683 6 1 0 -1.934123 -1.391697 0.842871 7 1 0 -2.186189 0.916041 -0.939165 8 1 0 -2.800383 0.692176 0.738343 9 1 0 -1.218304 2.720121 0.505139 10 1 0 0.611796 -1.811589 0.420683 11 6 0 0.025198 1.319169 1.590220 12 1 0 0.462555 2.084721 2.249280 13 6 0 0.552357 0.026491 1.565110 14 1 0 1.415024 -0.234506 2.196479 15 8 0 2.683041 1.585483 -0.402659 16 6 0 2.334929 0.254174 -0.704814 17 8 0 3.223282 -0.575018 -0.589862 18 6 0 1.548184 2.391097 -0.621731 19 8 0 1.689802 3.586882 -0.422257 20 6 0 0.904786 0.208382 -1.117467 21 1 0 0.537323 -0.590232 -1.766863 22 6 0 0.420504 1.529551 -1.073833 23 1 0 -0.379413 1.944346 -1.692630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490143 0.000000 3 C 2.521833 2.714149 0.000000 4 C 1.522572 2.518702 1.490923 0.000000 5 H 1.122005 2.154139 3.319721 2.178735 0.000000 6 H 1.126395 2.117730 3.230693 2.168893 1.801881 7 H 2.177815 3.263417 2.149665 1.122776 2.290438 8 H 2.169477 3.286054 2.124004 1.125822 2.872670 9 H 3.514453 3.806087 1.102166 2.210531 4.207172 10 H 2.213168 1.102200 3.804854 3.508283 2.489093 11 C 2.884616 2.393378 1.392892 2.501329 3.849192 12 H 3.979737 3.395215 2.171660 3.480743 4.948653 13 C 2.491552 1.393500 2.394358 2.896919 3.398015 14 H 3.470730 2.172843 3.394425 3.994101 4.313650 15 O 4.676822 3.687156 3.744274 4.677565 5.018584 16 C 3.887510 2.808606 3.786245 4.301183 4.059145 17 O 4.604634 3.350581 4.862064 5.284689 4.713071 18 C 4.336270 3.750599 2.855413 3.906735 4.709796 19 O 5.326563 4.820816 3.402379 4.647931 5.772224 20 C 2.732971 2.160027 2.911974 3.064447 2.763093 21 H 2.660935 2.404824 3.595503 3.291195 2.257088 22 C 3.127170 2.918067 2.166028 2.723876 3.342960 23 H 3.404057 3.635517 2.394896 2.671800 3.456296 6 7 8 9 10 6 H 0.000000 7 H 2.926575 0.000000 8 H 2.259172 1.800383 0.000000 9 H 4.187303 2.505498 2.582618 0.000000 10 H 2.614624 4.137375 4.244139 4.888026 0.000000 11 C 3.427282 3.383863 3.017072 2.164802 3.393163 12 H 4.450566 4.306720 3.856019 2.504206 4.306654 13 C 2.952198 3.816062 3.516753 3.393291 2.166052 14 H 3.793169 4.911696 4.555717 4.304053 2.507153 15 O 5.633218 4.944228 5.671668 4.163172 4.063009 16 C 4.830013 4.575314 5.352194 4.491141 2.916043 17 O 5.414657 5.622067 6.297177 5.637788 3.061072 18 C 5.346125 4.027666 4.862732 3.005254 4.430126 19 O 6.286464 4.735387 5.466999 3.173078 5.569212 20 C 3.802970 3.175957 4.172094 3.667315 2.555784 21 H 3.682540 3.220475 4.365880 4.382084 2.506515 22 C 4.213278 2.681302 3.789366 2.568328 3.665158 23 H 4.469347 2.211235 3.652212 2.477045 4.422175 11 12 13 14 15 11 C 0.000000 12 H 1.100778 0.000000 13 C 1.396261 2.170821 0.000000 14 H 2.170961 2.507748 1.100428 0.000000 15 O 3.332659 3.494649 3.292777 3.416979 0.000000 16 C 3.425821 3.947576 2.895161 3.082618 1.408851 17 O 4.309111 4.770382 3.484186 3.339078 2.234875 18 C 2.891581 3.084665 3.371247 3.854067 1.408867 19 O 3.458828 3.301474 4.233177 4.640720 2.234391 20 C 3.055993 3.879588 2.711736 3.382120 2.359989 21 H 3.895907 4.826009 3.388601 4.074921 3.346475 22 C 2.701427 3.369431 3.039835 3.846545 2.360652 23 H 3.366253 4.033270 3.893485 4.805473 3.342369 16 17 18 19 20 16 C 0.000000 17 O 1.220632 0.000000 18 C 2.278664 3.406582 0.000000 19 O 3.406313 4.438587 1.220552 0.000000 20 C 1.489191 2.503498 2.328939 3.537489 0.000000 21 H 2.252190 2.932565 3.349849 4.537009 1.092945 22 C 2.329760 3.538220 1.489402 2.503653 1.407807 23 H 3.346657 4.532405 2.249898 2.931454 2.234625 21 22 23 21 H 0.000000 22 C 2.233252 0.000000 23 H 2.696293 1.093083 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 2.404072 0.793136 -0.474566 2 6 0 1.280654 1.346930 0.332758 3 6 0 1.327726 -1.365842 0.260237 4 6 0 2.398943 -0.727207 -0.556764 5 1 0 2.396365 1.233656 -1.506446 6 1 0 3.362632 1.131038 0.010976 7 1 0 2.306712 -1.051816 -1.627628 8 1 0 3.388690 -1.119008 -0.190203 9 1 0 1.200602 -2.452934 0.130470 10 1 0 1.108057 2.432661 0.253734 11 6 0 0.863137 -0.745275 1.417476 12 1 0 0.382299 -1.332168 2.215011 13 6 0 0.831866 0.650183 1.453014 14 1 0 0.318104 1.174086 2.273085 15 8 0 -2.154075 0.010789 0.221059 16 6 0 -1.460602 1.145369 -0.244436 17 8 0 -1.939438 2.228773 0.050344 18 6 0 -1.473759 -1.133254 -0.240725 19 8 0 -1.962419 -2.209737 0.062826 20 6 0 -0.271631 0.701437 -1.023512 21 1 0 0.160526 1.343438 -1.795265 22 6 0 -0.283764 -0.706310 -1.028093 23 1 0 0.123621 -1.352563 -1.809903 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582257 0.8577294 0.6508708 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6276539817 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514198376893E-01 A.U. after 18 cycles Convg = 0.9054D-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 -0.000116991 -0.000010200 0.000101126 2 6 0.000113584 -0.000264411 0.000381081 3 6 0.000139203 -0.000304253 0.000100260 4 6 -0.000056622 0.000477481 -0.000152962 5 1 0.000175880 0.000122471 -0.000088700 6 1 -0.000088504 -0.000184947 -0.000199278 7 1 -0.000254351 -0.000040308 0.000037538 8 1 0.000120601 0.000064542 0.000190761 9 1 0.000008410 0.000100954 -0.000109317 10 1 -0.000025096 -0.000108537 -0.000064804 11 6 -0.000477597 0.001091544 -0.000043308 12 1 -0.000042740 0.000016382 -0.000012447 13 6 0.000468020 -0.001043910 -0.000228702 14 1 0.000077423 -0.000068928 0.000122309 15 8 -0.000028500 -0.000011453 -0.000069809 16 6 0.000085205 -0.000171925 -0.000121443 17 8 -0.000091243 -0.000013723 0.000107229 18 6 -0.000105608 0.000390691 0.000061728 19 8 -0.000039020 -0.000000482 -0.000002819 20 6 0.000485191 -0.000490577 0.000038225 21 1 0.000039075 -0.000076726 0.000147906 22 6 -0.000466772 0.000458481 -0.000210760 23 1 0.000080452 0.000067836 0.000016187 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091544 RMS 0.000268478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001131916 RMS 0.000127984 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 16 17 25 26 28 29 30 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05468 0.00082 0.00298 0.00603 0.00646 Eigenvalues --- 0.00889 0.01118 0.01334 0.01588 0.01758 Eigenvalues --- 0.01880 0.02026 0.02559 0.02705 0.02927 Eigenvalues --- 0.02964 0.02985 0.03281 0.03590 0.03725 Eigenvalues --- 0.03755 0.03794 0.04239 0.05871 0.05969 Eigenvalues --- 0.06361 0.06904 0.07228 0.07291 0.07383 Eigenvalues --- 0.08395 0.10081 0.10214 0.10675 0.10904 Eigenvalues --- 0.11317 0.11991 0.15131 0.16319 0.21896 Eigenvalues --- 0.25936 0.25954 0.26442 0.29018 0.30582 Eigenvalues --- 0.30862 0.31802 0.31927 0.32120 0.32251 Eigenvalues --- 0.32332 0.33557 0.36279 0.37036 0.39667 Eigenvalues --- 0.40463 0.40912 0.41828 0.47545 0.51009 Eigenvalues --- 0.57720 1.10527 1.11366 Eigenvectors required to have negative eigenvalues: R11 R7 R15 R14 D20 1 0.49992 0.47698 0.26416 0.24750 0.14358 D32 D90 D33 R17 D40 1 -0.13169 -0.12871 -0.12855 0.12137 -0.12075 RFO step: Lambda0=6.188546597D-07 Lambda=-1.94481801D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03688691 RMS(Int)= 0.00065682 Iteration 2 RMS(Cart)= 0.00082566 RMS(Int)= 0.00022323 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00022323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81596 0.00028 0.00000 0.00253 0.00258 2.81854 R2 2.87724 0.00042 0.00000 0.00169 0.00178 2.87902 R3 2.12028 0.00001 0.00000 0.00092 0.00092 2.12121 R4 2.12858 0.00002 0.00000 -0.00065 -0.00065 2.12793 R5 2.08286 0.00003 0.00000 0.00016 0.00046 2.08332 R6 2.63333 -0.00011 0.00000 -0.00322 -0.00312 2.63022 R7 4.08186 0.00004 0.00000 0.00292 0.00252 4.08438 R8 2.81744 -0.00011 0.00000 -0.00169 -0.00167 2.81577 R9 2.08279 0.00011 0.00000 0.00166 0.00191 2.08471 R10 2.63218 -0.00008 0.00000 -0.00202 -0.00189 2.63029 R11 4.09320 0.00000 0.00000 -0.00647 -0.00681 4.08639 R12 2.12174 0.00003 0.00000 -0.00070 -0.00070 2.12104 R13 2.12749 0.00001 0.00000 0.00065 0.00065 2.12814 R14 4.85344 -0.00001 0.00000 -0.01332 -0.01321 4.84023 R15 4.82973 0.00006 0.00000 0.00506 0.00516 4.83489 R16 2.08017 -0.00001 0.00000 -0.00001 -0.00001 2.08016 R17 2.63855 0.00113 0.00000 0.00566 0.00590 2.64445 R18 2.07951 0.00015 0.00000 0.00124 0.00124 2.08074 R19 2.66234 0.00022 0.00000 0.00032 0.00038 2.66272 R20 2.66237 0.00019 0.00000 0.00093 0.00097 2.66335 R21 2.30666 -0.00005 0.00000 -0.00012 -0.00012 2.30654 R22 2.81416 -0.00009 0.00000 0.00015 0.00015 2.81431 R23 2.30651 -0.00001 0.00000 -0.00004 -0.00004 2.30647 R24 2.81456 0.00001 0.00000 -0.00059 -0.00062 2.81395 R25 2.06537 -0.00004 0.00000 -0.00035 -0.00035 2.06502 R26 2.66037 0.00073 0.00000 0.00314 0.00274 2.66311 R27 2.06563 -0.00004 0.00000 -0.00092 -0.00092 2.06471 A1 1.97992 0.00009 0.00000 0.00385 0.00322 1.98314 A2 1.92535 -0.00004 0.00000 -0.00530 -0.00509 1.92026 A3 1.87187 -0.00004 0.00000 0.00331 0.00347 1.87533 A4 1.92024 -0.00005 0.00000 -0.00215 -0.00206 1.91818 A5 1.90253 0.00004 0.00000 0.00204 0.00230 1.90483 A6 1.85928 -0.00001 0.00000 -0.00186 -0.00194 1.85734 A7 2.03230 0.00004 0.00000 -0.00236 -0.00224 2.03006 A8 2.08578 -0.00003 0.00000 0.00592 0.00569 2.09147 A9 1.66147 -0.00012 0.00000 -0.00434 -0.00455 1.65692 A10 2.09409 0.00002 0.00000 0.00125 0.00134 2.09543 A11 1.69503 0.00004 0.00000 -0.00893 -0.00902 1.68601 A12 2.02733 -0.00006 0.00000 -0.00024 -0.00020 2.02713 A13 2.09912 0.00005 0.00000 -0.00438 -0.00461 2.09450 A14 1.64906 0.00000 0.00000 0.00419 0.00399 1.65305 A15 2.09299 0.00001 0.00000 0.00094 0.00113 2.09412 A16 1.68138 0.00004 0.00000 0.00999 0.00990 1.69128 A17 1.98292 0.00003 0.00000 -0.00127 -0.00192 1.98101 A18 1.91820 -0.00002 0.00000 0.00053 0.00064 1.91884 A19 1.90389 0.00004 0.00000 -0.00003 0.00023 1.90412 A20 1.91748 0.00003 0.00000 0.00512 0.00532 1.92281 A21 1.87985 -0.00007 0.00000 -0.00493 -0.00474 1.87511 A22 1.85682 -0.00001 0.00000 0.00053 0.00044 1.85727 A23 2.10610 -0.00004 0.00000 0.00166 0.00173 2.10783 A24 2.06449 0.00000 0.00000 -0.00109 -0.00124 2.06326 A25 2.09975 0.00004 0.00000 0.00044 0.00049 2.10024 A26 2.06240 -0.00012 0.00000 0.00101 0.00083 2.06322 A27 2.10763 0.00004 0.00000 0.00156 0.00164 2.10928 A28 2.10046 0.00007 0.00000 -0.00188 -0.00182 2.09864 A29 1.88385 0.00025 0.00000 0.00117 0.00115 1.88500 A30 2.02851 0.00009 0.00000 0.00043 0.00047 2.02898 A31 1.90263 -0.00009 0.00000 0.00015 0.00009 1.90272 A32 2.35199 0.00000 0.00000 -0.00057 -0.00054 2.35146 A33 2.02789 0.00013 0.00000 0.00119 0.00124 2.02912 A34 1.90320 -0.00017 0.00000 -0.00125 -0.00135 1.90184 A35 2.35205 0.00004 0.00000 0.00006 0.00011 2.35216 A36 1.72763 -0.00001 0.00000 0.01900 0.01921 1.74684 A37 1.55447 -0.00005 0.00000 -0.01327 -0.01309 1.54138 A38 1.88290 0.00005 0.00000 -0.00109 -0.00162 1.88128 A39 1.53842 0.00004 0.00000 0.03424 0.03449 1.57291 A40 1.30937 -0.00009 0.00000 -0.02913 -0.02882 1.28054 A41 2.32351 0.00005 0.00000 -0.00019 -0.00134 2.32217 A42 2.10598 0.00003 0.00000 -0.00317 -0.00319 2.10278 A43 1.86807 -0.00003 0.00000 -0.00125 -0.00121 1.86685 A44 2.19999 0.00001 0.00000 0.00329 0.00334 2.20333 A45 1.76472 -0.00003 0.00000 -0.02644 -0.02619 1.73853 A46 1.87143 -0.00004 0.00000 0.00326 0.00263 1.87406 A47 1.53891 0.00004 0.00000 0.01482 0.01497 1.55388 A48 1.59915 -0.00004 0.00000 -0.03993 -0.03968 1.55948 A49 2.30984 -0.00001 0.00000 0.00584 0.00465 2.31450 A50 1.27152 -0.00001 0.00000 0.02568 0.02588 1.29741 A51 1.86691 0.00003 0.00000 0.00124 0.00135 1.86826 A52 2.10180 -0.00007 0.00000 -0.00175 -0.00176 2.10004 A53 2.20224 0.00005 0.00000 0.00298 0.00292 2.20516 D1 -2.92377 0.00003 0.00000 -0.03644 -0.03624 -2.96002 D2 0.61347 -0.00004 0.00000 -0.04946 -0.04945 0.56401 D3 -1.15299 -0.00002 0.00000 -0.03767 -0.03734 -1.19034 D4 -0.76049 0.00000 0.00000 -0.04052 -0.04050 -0.80098 D5 2.77675 -0.00008 0.00000 -0.05353 -0.05371 2.72304 D6 1.01029 -0.00005 0.00000 -0.04174 -0.04160 0.96869 D7 1.25769 -0.00004 0.00000 -0.04364 -0.04353 1.21416 D8 -1.48826 -0.00012 0.00000 -0.05665 -0.05674 -1.54500 D9 3.02847 -0.00009 0.00000 -0.04486 -0.04463 2.98384 D10 -0.06803 0.00006 0.00000 0.06601 0.06601 -0.00202 D11 2.08835 0.00011 0.00000 0.07220 0.07209 2.16044 D12 -2.16532 0.00011 0.00000 0.07313 0.07312 -2.09221 D13 -2.23409 0.00009 0.00000 0.07179 0.07192 -2.16218 D14 -0.07771 0.00013 0.00000 0.07799 0.07799 0.00028 D15 1.95180 0.00013 0.00000 0.07892 0.07902 2.03082 D16 2.01625 0.00010 0.00000 0.07407 0.07410 2.09034 D17 -2.11056 0.00014 0.00000 0.08026 0.08017 -2.03039 D18 -0.08105 0.00014 0.00000 0.08119 0.08120 0.00015 D19 -0.59686 0.00007 0.00000 0.00730 0.00735 -0.58950 D20 2.71474 0.00005 0.00000 0.00296 0.00313 2.71787 D21 2.95451 -0.00002 0.00000 -0.00541 -0.00559 2.94891 D22 -0.01708 -0.00003 0.00000 -0.00975 -0.00981 -0.02690 D23 1.15037 -0.00005 0.00000 -0.00177 -0.00212 1.14825 D24 -1.82122 -0.00007 0.00000 -0.00611 -0.00634 -1.82756 D25 3.08316 -0.00015 0.00000 -0.03982 -0.03993 3.04322 D26 -1.08960 -0.00013 0.00000 -0.04392 -0.04415 -1.13375 D27 1.14127 -0.00013 0.00000 -0.04589 -0.04601 1.09526 D28 0.97747 -0.00010 0.00000 -0.04342 -0.04330 0.93417 D29 3.08789 -0.00008 0.00000 -0.04752 -0.04751 3.04038 D30 -0.96442 -0.00008 0.00000 -0.04948 -0.04938 -1.01379 D31 3.00744 -0.00005 0.00000 -0.03989 -0.04009 2.96735 D32 0.85067 -0.00007 0.00000 -0.04359 -0.04361 0.80706 D33 -1.16491 -0.00004 0.00000 -0.04419 -0.04430 -1.20921 D34 -0.51032 -0.00005 0.00000 -0.05003 -0.05002 -0.56034 D35 -2.66709 -0.00007 0.00000 -0.05373 -0.05354 -2.72063 D36 1.60051 -0.00004 0.00000 -0.05433 -0.05423 1.54628 D37 1.23530 0.00000 0.00000 -0.03658 -0.03687 1.19843 D38 -0.92147 -0.00002 0.00000 -0.04027 -0.04039 -0.96186 D39 -2.93704 0.00002 0.00000 -0.04088 -0.04108 -2.97813 D40 -2.73445 0.00003 0.00000 0.01457 0.01442 -2.72003 D41 0.57810 0.00000 0.00000 0.00784 0.00782 0.58592 D42 0.01687 0.00002 0.00000 0.00374 0.00376 0.02063 D43 -2.95376 -0.00001 0.00000 -0.00299 -0.00284 -2.95660 D44 1.82141 0.00000 0.00000 0.00446 0.00469 1.82610 D45 -1.14922 -0.00003 0.00000 -0.00226 -0.00190 -1.15113 D46 -3.02376 -0.00007 0.00000 -0.03832 -0.03819 -3.06195 D47 -1.07155 -0.00006 0.00000 -0.04678 -0.04654 -1.11809 D48 1.15336 0.00000 0.00000 -0.03754 -0.03726 1.11610 D49 -0.90910 -0.00001 0.00000 -0.04045 -0.04054 -0.94964 D50 1.04311 0.00000 0.00000 -0.04891 -0.04889 0.99422 D51 -3.01517 0.00005 0.00000 -0.03967 -0.03961 -3.05478 D52 -0.01141 0.00003 0.00000 0.01404 0.01404 0.00262 D53 2.96090 0.00004 0.00000 0.01871 0.01858 2.97948 D54 -2.98269 0.00001 0.00000 0.00722 0.00734 -2.97534 D55 -0.01037 0.00002 0.00000 0.01189 0.01189 0.00151 D56 3.11822 0.00003 0.00000 0.00240 0.00268 3.12090 D57 -0.01439 0.00001 0.00000 0.00064 0.00084 -0.01355 D58 -3.12355 -0.00002 0.00000 0.00524 0.00500 -3.11855 D59 0.00875 -0.00002 0.00000 0.00476 0.00457 0.01333 D60 -1.93891 -0.00004 0.00000 -0.01201 -0.01171 -1.95062 D61 -2.33908 -0.00006 0.00000 -0.01924 -0.01884 -2.35792 D62 2.69886 0.00002 0.00000 -0.00723 -0.00719 2.69167 D63 0.01475 0.00001 0.00000 -0.00607 -0.00620 0.00856 D64 1.21403 -0.00007 0.00000 -0.01424 -0.01404 1.20000 D65 0.81386 -0.00009 0.00000 -0.02147 -0.02116 0.79269 D66 -0.43138 -0.00001 0.00000 -0.00946 -0.00952 -0.44090 D67 -3.11549 -0.00002 0.00000 -0.00830 -0.00852 -3.12401 D68 1.95618 -0.00002 0.00000 -0.01540 -0.01572 1.94045 D69 2.36533 0.00001 0.00000 -0.02024 -0.02050 2.34482 D70 0.00052 0.00002 0.00000 -0.00858 -0.00848 -0.00796 D71 -2.67848 -0.00001 0.00000 -0.01425 -0.01421 -2.69269 D72 -1.19715 -0.00002 0.00000 -0.01600 -0.01626 -1.21341 D73 -0.78800 0.00001 0.00000 -0.02085 -0.02104 -0.80905 D74 3.13037 0.00002 0.00000 -0.00919 -0.00902 3.12136 D75 0.45137 -0.00001 0.00000 -0.01485 -0.01475 0.43662 D76 -0.04561 0.00001 0.00000 0.05705 0.05702 0.01141 D77 -0.05890 0.00000 0.00000 0.08369 0.08379 0.02489 D78 1.83568 -0.00002 0.00000 0.02912 0.02917 1.86485 D79 -1.80287 -0.00002 0.00000 0.03354 0.03371 -1.76916 D80 -0.07657 0.00008 0.00000 0.08571 0.08568 0.00911 D81 -0.08986 0.00007 0.00000 0.11236 0.11245 0.02259 D82 1.80471 0.00004 0.00000 0.05778 0.05783 1.86255 D83 -1.83383 0.00004 0.00000 0.06221 0.06237 -1.77146 D84 -1.89031 0.00002 0.00000 0.03659 0.03653 -1.85378 D85 -1.90360 0.00001 0.00000 0.06323 0.06329 -1.84031 D86 -0.00903 -0.00002 0.00000 0.00866 0.00868 -0.00035 D87 2.63562 -0.00002 0.00000 0.01308 0.01321 2.64883 D88 1.74048 -0.00001 0.00000 0.04012 0.03992 1.78040 D89 1.72720 -0.00002 0.00000 0.06677 0.06669 1.79388 D90 -2.66142 -0.00004 0.00000 0.01219 0.01207 -2.64935 D91 -0.01678 -0.00005 0.00000 0.01662 0.01661 -0.00017 Item Value Threshold Converged? Maximum Force 0.001132 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.135241 0.001800 NO RMS Displacement 0.036879 0.001200 NO Predicted change in Energy=-1.141995D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.328952 -0.757608 0.106158 2 6 0 0.080818 -0.865017 0.581137 3 6 0 -0.892212 1.669769 0.624861 4 6 0 -1.874328 0.664758 0.129259 5 1 0 -1.419758 -1.184948 -0.927828 6 1 0 -1.961032 -1.406274 0.775262 7 1 0 -2.239157 0.951499 -0.892737 8 1 0 -2.770637 0.704699 0.809909 9 1 0 -1.175847 2.728666 0.501202 10 1 0 0.578767 -1.835045 0.418427 11 6 0 0.048028 1.309126 1.585719 12 1 0 0.502040 2.067464 2.241843 13 6 0 0.548240 0.002374 1.564192 14 1 0 1.399094 -0.276384 2.205070 15 8 0 2.665336 1.621424 -0.397318 16 6 0 2.348597 0.276285 -0.672453 17 8 0 3.250699 -0.532220 -0.523063 18 6 0 1.517950 2.399689 -0.650628 19 8 0 1.633866 3.603084 -0.483005 20 6 0 0.925919 0.191306 -1.104526 21 1 0 0.589152 -0.627385 -1.745194 22 6 0 0.413068 1.503867 -1.091179 23 1 0 -0.393498 1.890348 -1.718753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491507 0.000000 3 C 2.520308 2.715482 0.000000 4 C 1.523514 2.523292 1.490040 0.000000 5 H 1.122494 2.151990 3.292196 2.178413 0.000000 6 H 1.126051 2.121272 3.259913 2.171177 1.800688 7 H 2.178833 3.294590 2.152504 1.122407 2.288461 8 H 2.170729 3.262996 2.119925 1.126166 2.900926 9 H 3.511924 3.807907 1.103179 2.210414 4.173487 10 H 2.213092 1.102444 3.806589 3.514301 2.495823 11 C 2.890772 2.395237 1.391892 2.496385 3.833108 12 H 3.986818 3.396295 2.171804 3.475301 4.931359 13 C 2.495453 1.391850 2.395298 2.892511 3.390120 14 H 3.475521 2.172901 3.396271 3.988738 4.311202 15 O 4.676283 3.717459 3.701803 4.669159 4.984492 16 C 3.898658 2.831409 3.758679 4.315872 4.049804 17 O 4.628167 3.373153 4.830135 5.303224 4.733188 18 C 4.318113 3.773712 2.822860 3.889185 4.642908 19 O 5.304813 4.848534 3.368404 4.616931 5.696292 20 C 2.729586 2.161359 2.912428 3.096412 2.725344 21 H 2.669005 2.393050 3.617806 3.354392 2.239349 22 C 3.095565 2.918672 2.162423 2.725024 3.258169 23 H 3.349186 3.620290 2.406220 2.666473 3.337097 6 7 8 9 10 6 H 0.000000 7 H 2.901494 0.000000 8 H 2.261165 1.800663 0.000000 9 H 4.217743 2.496401 2.595207 0.000000 10 H 2.600337 4.174288 4.221619 4.890091 0.000000 11 C 3.473695 3.391439 2.985312 2.165442 3.395595 12 H 4.503825 4.311047 3.823347 2.506456 4.308168 13 C 2.983813 3.834960 3.475219 3.396335 2.165599 14 H 3.822492 4.933657 4.505070 4.308574 2.508875 15 O 5.652007 4.974766 5.643367 4.097318 4.119029 16 C 4.847657 4.642405 5.346727 4.451218 2.963112 17 O 5.441669 5.698825 6.289935 5.592568 3.118170 18 C 5.349937 4.033822 4.837162 2.948132 4.467429 19 O 6.292868 4.711591 5.428804 3.102863 5.612403 20 C 3.797414 3.261971 4.194420 3.665239 2.558516 21 H 3.669169 3.349461 4.426193 4.407334 2.477864 22 C 4.193909 2.716392 3.793255 2.561340 3.668066 23 H 4.420971 2.229394 3.667517 2.498609 4.403566 11 12 13 14 15 11 C 0.000000 12 H 1.100774 0.000000 13 C 1.399385 2.173924 0.000000 14 H 2.173204 2.509917 1.101083 0.000000 15 O 3.298525 3.441508 3.309221 3.460849 0.000000 16 C 3.385073 3.887315 2.884249 3.080120 1.409050 17 O 4.253777 4.685957 3.456257 3.307055 2.235317 18 C 2.889852 3.083640 3.404833 3.915419 1.409382 19 O 3.472282 3.326253 4.281906 4.725583 2.235677 20 C 3.042635 3.859771 2.701924 3.375805 2.360287 21 H 3.890742 4.813135 3.369021 4.047690 3.344317 22 C 2.708682 3.381508 3.053482 3.873861 2.359656 23 H 3.384124 4.064440 3.902440 4.827473 3.342899 16 17 18 19 20 16 C 0.000000 17 O 1.220568 0.000000 18 C 2.280196 3.408047 0.000000 19 O 3.407979 4.440326 1.220530 0.000000 20 C 1.489268 2.503236 2.330982 3.539450 0.000000 21 H 2.250120 2.930272 3.350212 4.536675 1.092759 22 C 2.329927 3.538440 1.489076 2.503385 1.409259 23 H 3.349481 4.536373 2.248099 2.927583 2.237158 21 22 23 21 H 0.000000 22 C 2.236287 0.000000 23 H 2.702828 1.092595 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 2.407161 0.744585 -0.520319 2 6 0 1.311563 1.358278 0.284443 3 6 0 1.291108 -1.357005 0.310162 4 6 0 2.394734 -0.778821 -0.507109 5 1 0 2.362631 1.117945 -1.577963 6 1 0 3.383776 1.109521 -0.094835 7 1 0 2.344271 -1.170353 -1.557801 8 1 0 3.365607 -1.151483 -0.074931 9 1 0 1.134470 -2.444881 0.215326 10 1 0 1.167760 2.444845 0.165811 11 6 0 0.836534 -0.684734 1.440992 12 1 0 0.336529 -1.229038 2.256732 13 6 0 0.848616 0.714541 1.428353 14 1 0 0.358827 1.280692 2.235794 15 8 0 -2.150087 0.004538 0.222276 16 6 0 -1.461449 1.141571 -0.245008 17 8 0 -1.940542 2.223638 0.053968 18 6 0 -1.468664 -1.138611 -0.241655 19 8 0 -1.956005 -2.216658 0.058357 20 6 0 -0.274231 0.701666 -1.029175 21 1 0 0.146510 1.345044 -1.805811 22 6 0 -0.279271 -0.707583 -1.027087 23 1 0 0.136089 -1.357759 -1.800722 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571394 0.8595969 0.6516069 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6958453931 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514783682756E-01 A.U. after 14 cycles Convg = 0.9333D-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 0.000413298 -0.000037992 -0.000291958 2 6 -0.001089666 -0.000115761 -0.000489732 3 6 -0.000775204 0.001121296 -0.000634138 4 6 0.000043360 -0.000861837 0.000163288 5 1 0.000011105 0.000034191 0.000007958 6 1 0.000025900 0.000118093 0.000050447 7 1 0.000062891 0.000023658 0.000018988 8 1 0.000009508 -0.000091122 -0.000008505 9 1 0.000230146 -0.000373018 0.000040827 10 1 -0.000187510 -0.000002883 0.000157801 11 6 0.000828225 -0.002043871 0.000887743 12 1 0.000112733 -0.000160770 -0.000189925 13 6 -0.000109759 0.002389038 0.001160872 14 1 -0.000108345 0.000123896 -0.000406850 15 8 0.000088856 0.000138952 -0.000161434 16 6 -0.000173409 0.000283613 0.000225142 17 8 0.000057803 0.000093168 -0.000012942 18 6 0.000399651 -0.000659819 -0.000137978 19 8 0.000062347 -0.000081648 0.000131136 20 6 -0.000189460 0.001153907 -0.000583224 21 1 -0.000090676 0.000086328 -0.000275305 22 6 0.000720196 -0.000844989 0.000318558 23 1 -0.000341987 -0.000292430 0.000029230 ------------------------------------------------------------------- Cartesian Forces: Max 0.002389038 RMS 0.000567302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001997428 RMS 0.000248134 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 16 17 26 28 29 30 31 35 36 37 38 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05545 0.00000 0.00123 0.00649 0.00672 Eigenvalues --- 0.00883 0.01149 0.01343 0.01609 0.01768 Eigenvalues --- 0.01902 0.02023 0.02549 0.02701 0.02945 Eigenvalues --- 0.02969 0.02979 0.03287 0.03588 0.03726 Eigenvalues --- 0.03753 0.03816 0.04253 0.05925 0.06005 Eigenvalues --- 0.06353 0.06898 0.07224 0.07303 0.07379 Eigenvalues --- 0.08400 0.10136 0.10294 0.10715 0.10912 Eigenvalues --- 0.11324 0.11996 0.15132 0.16335 0.21936 Eigenvalues --- 0.25950 0.25966 0.26484 0.29035 0.30591 Eigenvalues --- 0.30870 0.31806 0.31931 0.32121 0.32251 Eigenvalues --- 0.32332 0.33642 0.36385 0.37045 0.39675 Eigenvalues --- 0.40463 0.40917 0.42248 0.47595 0.51358 Eigenvalues --- 0.57925 1.10527 1.11370 Eigenvectors required to have negative eigenvalues: R11 R7 R15 R14 D20 1 0.50560 0.47312 0.26067 0.25306 0.13772 D32 D33 D90 R17 D40 1 -0.13138 -0.12824 -0.12742 0.11984 -0.11815 RFO step: Lambda0=2.395159805D-08 Lambda=-5.51062287D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01102843 RMS(Int)= 0.00007321 Iteration 2 RMS(Cart)= 0.00008363 RMS(Int)= 0.00003251 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81854 -0.00063 0.00000 -0.00359 -0.00359 2.81495 R2 2.87902 -0.00064 0.00000 -0.00060 -0.00060 2.87842 R3 2.12121 -0.00002 0.00000 -0.00017 -0.00017 2.12103 R4 2.12793 -0.00005 0.00000 0.00006 0.00006 2.12799 R5 2.08332 -0.00009 0.00000 0.00104 0.00107 2.08438 R6 2.63022 0.00102 0.00000 0.00580 0.00583 2.63605 R7 4.08438 0.00031 0.00000 -0.01222 -0.01227 4.07211 R8 2.81577 0.00027 0.00000 0.00145 0.00145 2.81722 R9 2.08471 -0.00043 0.00000 -0.00192 -0.00187 2.08283 R10 2.63029 0.00081 0.00000 0.00318 0.00319 2.63349 R11 4.08639 0.00020 0.00000 0.01184 0.01175 4.09814 R12 2.12104 -0.00003 0.00000 0.00033 0.00033 2.12138 R13 2.12814 -0.00002 0.00000 -0.00040 -0.00040 2.12775 R14 4.84023 0.00000 0.00000 0.01254 0.01257 4.85280 R15 4.83489 0.00011 0.00000 -0.01091 -0.01088 4.82402 R16 2.08016 -0.00018 0.00000 -0.00077 -0.00077 2.07939 R17 2.64445 -0.00200 0.00000 -0.00821 -0.00817 2.63629 R18 2.08074 -0.00035 0.00000 -0.00154 -0.00154 2.07920 R19 2.66272 -0.00037 0.00000 -0.00089 -0.00090 2.66182 R20 2.66335 -0.00044 0.00000 -0.00080 -0.00080 2.66255 R21 2.30654 -0.00002 0.00000 -0.00012 -0.00012 2.30642 R22 2.81431 0.00014 0.00000 0.00151 0.00150 2.81581 R23 2.30647 -0.00006 0.00000 0.00013 0.00013 2.30660 R24 2.81395 0.00011 0.00000 -0.00068 -0.00067 2.81327 R25 2.06502 0.00012 0.00000 0.00109 0.00109 2.06611 R26 2.66311 -0.00125 0.00000 -0.00322 -0.00326 2.65985 R27 2.06471 0.00013 0.00000 0.00013 0.00013 2.06484 A1 1.98314 -0.00010 0.00000 -0.00162 -0.00162 1.98152 A2 1.92026 0.00003 0.00000 0.00020 0.00020 1.92046 A3 1.87533 0.00004 0.00000 -0.00017 -0.00017 1.87516 A4 1.91818 0.00007 0.00000 0.00124 0.00122 1.91940 A5 1.90483 -0.00006 0.00000 -0.00139 -0.00137 1.90347 A6 1.85734 0.00002 0.00000 0.00191 0.00191 1.85925 A7 2.03006 -0.00018 0.00000 -0.00458 -0.00459 2.02547 A8 2.09147 0.00020 0.00000 0.00253 0.00250 2.09398 A9 1.65692 0.00008 0.00000 0.00875 0.00875 1.66566 A10 2.09543 -0.00003 0.00000 -0.00133 -0.00133 2.09410 A11 1.68601 0.00001 0.00000 0.00045 0.00040 1.68641 A12 2.02713 0.00018 0.00000 0.00535 0.00536 2.03250 A13 2.09450 -0.00008 0.00000 0.00089 0.00088 2.09538 A14 1.65305 -0.00008 0.00000 -0.01017 -0.01018 1.64287 A15 2.09412 -0.00008 0.00000 -0.00377 -0.00379 2.09033 A16 1.69128 0.00001 0.00000 0.00211 0.00207 1.69335 A17 1.98101 -0.00003 0.00000 -0.00053 -0.00053 1.98048 A18 1.91884 0.00000 0.00000 -0.00136 -0.00139 1.91745 A19 1.90412 -0.00002 0.00000 0.00170 0.00172 1.90584 A20 1.92281 -0.00003 0.00000 -0.00166 -0.00166 1.92114 A21 1.87511 0.00007 0.00000 0.00263 0.00263 1.87774 A22 1.85727 0.00002 0.00000 -0.00066 -0.00066 1.85661 A23 2.10783 0.00008 0.00000 -0.00239 -0.00239 2.10543 A24 2.06326 0.00001 0.00000 0.00172 0.00170 2.06496 A25 2.10024 -0.00011 0.00000 -0.00054 -0.00055 2.09969 A26 2.06322 0.00000 0.00000 -0.00301 -0.00300 2.06022 A27 2.10928 -0.00007 0.00000 -0.00294 -0.00295 2.10633 A28 2.09864 0.00006 0.00000 0.00508 0.00506 2.10370 A29 1.88500 -0.00043 0.00000 -0.00128 -0.00129 1.88371 A30 2.02898 -0.00021 0.00000 -0.00056 -0.00055 2.02842 A31 1.90272 0.00018 0.00000 0.00037 0.00036 1.90308 A32 2.35146 0.00002 0.00000 0.00016 0.00017 2.35162 A33 2.02912 -0.00028 0.00000 -0.00140 -0.00140 2.02773 A34 1.90184 0.00030 0.00000 0.00110 0.00110 1.90294 A35 2.35216 -0.00003 0.00000 0.00032 0.00032 2.35249 A36 1.74684 0.00004 0.00000 0.00783 0.00786 1.75470 A37 1.54138 0.00008 0.00000 0.00902 0.00905 1.55044 A38 1.88128 -0.00016 0.00000 -0.00395 -0.00402 1.87726 A39 1.57291 0.00001 0.00000 0.01273 0.01279 1.58570 A40 1.28054 0.00012 0.00000 0.00194 0.00200 1.28254 A41 2.32217 -0.00019 0.00000 -0.00260 -0.00275 2.31942 A42 2.10278 -0.00002 0.00000 -0.00293 -0.00302 2.09976 A43 1.86685 0.00005 0.00000 -0.00022 -0.00021 1.86664 A44 2.20333 -0.00001 0.00000 -0.00342 -0.00342 2.19991 A45 1.73853 0.00007 0.00000 -0.00425 -0.00422 1.73430 A46 1.87406 0.00015 0.00000 0.00286 0.00280 1.87686 A47 1.55388 -0.00013 0.00000 -0.00706 -0.00704 1.54683 A48 1.55948 0.00010 0.00000 -0.01106 -0.01099 1.54849 A49 2.31450 0.00005 0.00000 0.00082 0.00065 2.31515 A50 1.29741 0.00002 0.00000 0.00414 0.00423 1.30163 A51 1.86826 -0.00010 0.00000 0.00007 0.00006 1.86832 A52 2.10004 0.00023 0.00000 0.00868 0.00865 2.10869 A53 2.20516 -0.00015 0.00000 -0.00404 -0.00403 2.20113 D1 -2.96002 -0.00005 0.00000 -0.00238 -0.00234 -2.96236 D2 0.56401 -0.00003 0.00000 0.00731 0.00732 0.57134 D3 -1.19034 -0.00013 0.00000 0.00105 0.00109 -1.18925 D4 -0.80098 -0.00001 0.00000 -0.00178 -0.00176 -0.80274 D5 2.72304 0.00001 0.00000 0.00791 0.00790 2.73095 D6 0.96869 -0.00009 0.00000 0.00166 0.00167 0.97036 D7 1.21416 0.00005 0.00000 0.00050 0.00052 1.21468 D8 -1.54500 0.00008 0.00000 0.01019 0.01018 -1.53482 D9 2.98384 -0.00002 0.00000 0.00393 0.00394 2.98778 D10 -0.00202 0.00005 0.00000 -0.00859 -0.00859 -0.01061 D11 2.16044 -0.00001 0.00000 -0.01220 -0.01221 2.14823 D12 -2.09221 0.00000 0.00000 -0.01278 -0.01279 -2.10500 D13 -2.16218 0.00004 0.00000 -0.00863 -0.00862 -2.17079 D14 0.00028 -0.00003 0.00000 -0.01224 -0.01224 -0.01196 D15 2.03082 -0.00002 0.00000 -0.01282 -0.01282 2.01799 D16 2.09034 0.00000 0.00000 -0.01084 -0.01082 2.07952 D17 -2.03039 -0.00006 0.00000 -0.01444 -0.01444 -2.04483 D18 0.00015 -0.00005 0.00000 -0.01503 -0.01503 -0.01488 D19 -0.58950 -0.00004 0.00000 -0.00151 -0.00152 -0.59103 D20 2.71787 0.00003 0.00000 0.00396 0.00396 2.72183 D21 2.94891 0.00002 0.00000 0.00921 0.00919 2.95811 D22 -0.02690 0.00008 0.00000 0.01468 0.01467 -0.01222 D23 1.14825 0.00010 0.00000 0.00956 0.00953 1.15778 D24 -1.82756 0.00017 0.00000 0.01504 0.01501 -1.81255 D25 3.04322 0.00027 0.00000 -0.01263 -0.01265 3.03058 D26 -1.13375 0.00027 0.00000 -0.01334 -0.01333 -1.14708 D27 1.09526 0.00026 0.00000 -0.01438 -0.01438 1.08089 D28 0.93417 0.00005 0.00000 -0.01691 -0.01693 0.91724 D29 3.04038 0.00005 0.00000 -0.01763 -0.01761 3.02277 D30 -1.01379 0.00003 0.00000 -0.01867 -0.01866 -1.03246 D31 2.96735 -0.00006 0.00000 0.00082 0.00077 2.96812 D32 0.80706 -0.00001 0.00000 0.00428 0.00425 0.81131 D33 -1.20921 -0.00005 0.00000 0.00446 0.00444 -1.20478 D34 -0.56034 -0.00003 0.00000 0.00674 0.00674 -0.55360 D35 -2.72063 0.00002 0.00000 0.01019 0.01022 -2.71042 D36 1.54628 -0.00002 0.00000 0.01038 0.01040 1.55669 D37 1.19843 -0.00008 0.00000 0.00324 0.00319 1.20163 D38 -0.96186 -0.00003 0.00000 0.00669 0.00667 -0.95519 D39 -2.97813 -0.00008 0.00000 0.00688 0.00685 -2.97127 D40 -2.72003 -0.00016 0.00000 -0.00913 -0.00914 -2.72918 D41 0.58592 0.00000 0.00000 -0.00077 -0.00077 0.58516 D42 0.02063 -0.00007 0.00000 -0.00092 -0.00092 0.01971 D43 -2.95660 0.00009 0.00000 0.00744 0.00746 -2.94914 D44 1.82610 -0.00005 0.00000 0.00136 0.00138 1.82748 D45 -1.15113 0.00011 0.00000 0.00972 0.00976 -1.14137 D46 -3.06195 0.00015 0.00000 -0.01663 -0.01663 -3.07858 D47 -1.11809 0.00011 0.00000 -0.01739 -0.01742 -1.13552 D48 1.11610 -0.00006 0.00000 -0.02380 -0.02382 1.09228 D49 -0.94964 0.00005 0.00000 -0.01731 -0.01732 -0.96695 D50 0.99422 0.00001 0.00000 -0.01807 -0.01811 0.97611 D51 -3.05478 -0.00016 0.00000 -0.02448 -0.02450 -3.07928 D52 0.00262 -0.00009 0.00000 -0.00270 -0.00270 -0.00007 D53 2.97948 -0.00017 0.00000 -0.00892 -0.00896 2.97053 D54 -2.97534 0.00005 0.00000 0.00581 0.00583 -2.96951 D55 0.00151 -0.00002 0.00000 -0.00042 -0.00043 0.00109 D56 3.12090 0.00005 0.00000 0.00237 0.00241 3.12330 D57 -0.01355 0.00009 0.00000 0.00542 0.00546 -0.00809 D58 -3.11855 -0.00003 0.00000 -0.00221 -0.00227 -3.12082 D59 0.01333 -0.00003 0.00000 -0.00031 -0.00035 0.01297 D60 -1.95062 0.00003 0.00000 -0.00742 -0.00738 -1.95800 D61 -2.35792 0.00007 0.00000 -0.01132 -0.01129 -2.36921 D62 2.69167 -0.00008 0.00000 -0.02214 -0.02213 2.66954 D63 0.00856 -0.00011 0.00000 -0.00865 -0.00868 -0.00012 D64 1.20000 0.00008 0.00000 -0.00356 -0.00353 1.19647 D65 0.79269 0.00012 0.00000 -0.00746 -0.00744 0.78526 D66 -0.44090 -0.00003 0.00000 -0.01828 -0.01827 -0.45917 D67 -3.12401 -0.00006 0.00000 -0.00479 -0.00482 -3.12884 D68 1.94045 0.00011 0.00000 -0.00370 -0.00373 1.93672 D69 2.34482 0.00002 0.00000 -0.00889 -0.00896 2.33586 D70 -0.00796 -0.00005 0.00000 -0.00515 -0.00512 -0.01308 D71 -2.69269 0.00005 0.00000 -0.01270 -0.01277 -2.70546 D72 -1.21341 0.00012 0.00000 -0.00132 -0.00132 -1.21474 D73 -0.80905 0.00003 0.00000 -0.00651 -0.00655 -0.81560 D74 3.12136 -0.00004 0.00000 -0.00277 -0.00272 3.11864 D75 0.43662 0.00006 0.00000 -0.01032 -0.01036 0.42626 D76 0.01141 -0.00001 0.00000 0.01885 0.01884 0.03026 D77 0.02489 0.00002 0.00000 0.03103 0.03101 0.05590 D78 1.86485 0.00009 0.00000 0.01527 0.01526 1.88011 D79 -1.76916 0.00011 0.00000 0.02782 0.02782 -1.74134 D80 0.00911 -0.00005 0.00000 0.02897 0.02897 0.03808 D81 0.02259 -0.00002 0.00000 0.04115 0.04113 0.06373 D82 1.86255 0.00005 0.00000 0.02539 0.02539 1.88794 D83 -1.77146 0.00007 0.00000 0.03795 0.03795 -1.73351 D84 -1.85378 0.00000 0.00000 0.01174 0.01173 -1.84205 D85 -1.84031 0.00003 0.00000 0.02392 0.02390 -1.81640 D86 -0.00035 0.00010 0.00000 0.00816 0.00815 0.00780 D87 2.64883 0.00012 0.00000 0.02072 0.02071 2.66954 D88 1.78040 -0.00004 0.00000 0.02599 0.02597 1.80638 D89 1.79388 0.00000 0.00000 0.03817 0.03814 1.83202 D90 -2.64935 0.00006 0.00000 0.02241 0.02239 -2.62696 D91 -0.00017 0.00009 0.00000 0.03497 0.03495 0.03478 Item Value Threshold Converged? Maximum Force 0.001997 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.050538 0.001800 NO RMS Displacement 0.011039 0.001200 NO Predicted change in Energy=-2.812204D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.333864 -0.753432 0.104327 2 6 0 0.075151 -0.863735 0.574900 3 6 0 -0.889226 1.670121 0.633777 4 6 0 -1.873726 0.670661 0.129449 5 1 0 -1.428768 -1.181262 -0.928988 6 1 0 -1.965864 -1.398222 0.777290 7 1 0 -2.228402 0.962223 -0.894949 8 1 0 -2.775996 0.712752 0.801695 9 1 0 -1.162619 2.731325 0.515798 10 1 0 0.565775 -1.837909 0.410890 11 6 0 0.051384 1.300524 1.593318 12 1 0 0.511105 2.056091 2.247980 13 6 0 0.548808 -0.002532 1.564762 14 1 0 1.403553 -0.288517 2.195803 15 8 0 2.662494 1.633610 -0.401249 16 6 0 2.353426 0.284298 -0.661866 17 8 0 3.259871 -0.517179 -0.501783 18 6 0 1.509974 2.400829 -0.662474 19 8 0 1.618520 3.606383 -0.505257 20 6 0 0.932489 0.186946 -1.099763 21 1 0 0.610180 -0.631228 -1.749452 22 6 0 0.410591 1.494128 -1.093218 23 1 0 -0.408705 1.863604 -1.714635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489607 0.000000 3 C 2.520244 2.711811 0.000000 4 C 1.523196 2.520104 1.490807 0.000000 5 H 1.122401 2.150413 3.296016 2.178967 0.000000 6 H 1.126081 2.119524 3.254916 2.169900 1.801924 7 H 2.177664 3.286477 2.152095 1.122583 2.288034 8 H 2.171581 3.265852 2.122417 1.125956 2.897857 9 H 3.513142 3.802635 1.102188 2.213883 4.179304 10 H 2.208777 1.103007 3.804337 3.510456 2.490916 11 C 2.890457 2.392019 1.393581 2.499137 3.835640 12 H 3.986550 3.393323 2.171532 3.477788 4.933223 13 C 2.498234 1.394937 2.394252 2.895166 3.393965 14 H 3.476186 2.173213 3.396031 3.991291 4.310842 15 O 4.682355 3.726116 3.699638 4.667569 4.994040 16 C 3.906410 2.835155 3.756858 4.317901 4.064998 17 O 4.639567 3.379613 4.825845 5.306905 4.754665 18 C 4.315641 3.774545 2.823183 3.882016 4.640970 19 O 5.300580 4.850844 3.366794 4.606202 5.690962 20 C 2.733221 2.154867 2.919522 3.101578 2.734354 21 H 2.689003 2.396440 3.636510 3.375645 2.265614 22 C 3.086870 2.907690 2.168642 2.718661 3.250835 23 H 3.318647 3.593670 2.404865 2.640084 3.305900 6 7 8 9 10 6 H 0.000000 7 H 2.904653 0.000000 8 H 2.261221 1.800194 0.000000 9 H 4.215062 2.501165 2.599878 0.000000 10 H 2.595529 4.165738 4.222089 4.886333 0.000000 11 C 3.466759 3.391657 2.994365 2.163803 3.393007 12 H 4.497842 4.310388 3.834232 2.501549 4.305941 13 C 2.981885 3.833252 3.485431 3.391649 2.168022 14 H 3.820549 4.930334 4.518264 4.304312 2.507669 15 O 5.657089 4.961387 5.645549 4.083802 4.136091 16 C 4.853690 4.637570 5.351313 4.442680 2.974939 17 O 5.451658 5.697749 6.296307 5.580919 3.136152 18 C 5.346696 4.012367 4.833522 2.939440 4.473312 19 O 6.287990 4.684255 5.421531 3.089176 5.620313 20 C 3.799544 3.261017 4.200581 3.670610 2.552761 21 H 3.688998 3.365532 4.447564 4.425035 2.474899 22 C 4.184738 2.699355 3.788877 2.567991 3.659084 23 H 4.390210 2.189902 3.641490 2.509215 4.378203 11 12 13 14 15 11 C 0.000000 12 H 1.100367 0.000000 13 C 1.395063 2.169364 0.000000 14 H 2.171728 2.509258 1.100268 0.000000 15 O 3.302596 3.438805 3.318106 3.467591 0.000000 16 C 3.379048 3.873061 2.880415 3.065395 1.408577 17 O 4.241212 4.662471 3.447511 3.282556 2.234471 18 C 2.902887 3.096341 3.414757 3.926023 1.408958 19 O 3.489545 3.348148 4.295758 4.744701 2.234397 20 C 3.044517 3.857285 2.698667 3.362844 2.360863 21 H 3.901029 4.817776 3.373876 4.038802 3.340529 22 C 2.717350 3.389618 3.053515 3.870589 2.359945 23 H 3.386930 4.072521 3.892781 4.817409 3.348155 16 17 18 19 20 16 C 0.000000 17 O 1.220505 0.000000 18 C 2.278401 3.406278 0.000000 19 O 3.406004 4.438221 1.220598 0.000000 20 C 1.490064 2.504012 2.329375 3.537884 0.000000 21 H 2.249430 2.930963 3.344326 4.530134 1.093338 22 C 2.329026 3.537449 1.488720 2.503279 1.407532 23 H 3.351403 4.538456 2.253216 2.934198 2.233395 21 22 23 21 H 0.000000 22 C 2.233298 0.000000 23 H 2.695093 1.092666 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 -2.410041 -0.733393 -0.531269 2 6 0 -1.316013 -1.358283 0.263429 3 6 0 -1.289336 1.352539 0.331597 4 6 0 -2.390985 0.789365 -0.500095 5 1 0 -2.369420 -1.095679 -1.592817 6 1 0 -3.386836 -1.097730 -0.105608 7 1 0 -2.328145 1.191509 -1.546290 8 1 0 -3.363967 1.163158 -0.074228 9 1 0 -1.123033 2.439443 0.255429 10 1 0 -1.180998 -2.444963 0.131058 11 6 0 -0.838543 0.660623 1.454141 12 1 0 -0.333840 1.191931 2.274992 13 6 0 -0.851397 -0.733989 1.421116 14 1 0 -0.359057 -1.316463 2.214157 15 8 0 2.152914 0.001342 0.219770 16 6 0 1.464745 -1.137182 -0.243128 17 8 0 1.946049 -2.217635 0.057875 18 6 0 1.466536 1.141219 -0.243620 19 8 0 1.951868 2.220582 0.055193 20 6 0 0.277085 -0.700714 -1.030053 21 1 0 -0.128423 -1.341121 -1.817980 22 6 0 0.275454 0.706804 -1.023936 23 1 0 -0.157954 1.353670 -1.790513 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578709 0.8586446 0.6516456 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6985817591 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514371043334E-01 A.U. after 18 cycles Convg = 0.7012D-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 -0.000453445 0.000511175 -0.000054027 2 6 0.001583137 -0.000426791 0.000620244 3 6 0.000291813 -0.000405995 -0.000324124 4 6 0.000064075 0.000164199 0.000197813 5 1 -0.000025298 0.000082516 -0.000022302 6 1 -0.000059866 -0.000069667 -0.000075739 7 1 -0.000225808 0.000065945 0.000111206 8 1 0.000122997 -0.000106928 0.000138998 9 1 -0.000274483 -0.000029621 -0.000277839 10 1 0.000074197 0.000330295 0.000281783 11 6 -0.000735069 0.001800020 -0.000302639 12 1 -0.000027620 0.000221377 0.000288495 13 6 -0.000247049 -0.002250857 -0.001356047 14 1 0.000074756 -0.000021882 0.000207841 15 8 0.000025349 -0.000165856 -0.000003895 16 6 0.000256558 -0.000149034 -0.000350778 17 8 0.000036685 -0.000127723 0.000076485 18 6 -0.000373961 0.000310899 -0.000036572 19 8 -0.000078799 0.000101523 0.000049916 20 6 0.000132328 -0.001566740 -0.000058623 21 1 -0.000264694 -0.000100766 0.000298793 22 6 -0.000318946 0.001420211 0.000886681 23 1 0.000423143 0.000413699 -0.000295670 ------------------------------------------------------------------- Cartesian Forces: Max 0.002250857 RMS 0.000564392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001842321 RMS 0.000248615 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 16 26 28 30 31 35 36 37 38 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05584 0.00036 0.00158 0.00635 0.00671 Eigenvalues --- 0.00893 0.01163 0.01398 0.01518 0.01769 Eigenvalues --- 0.01908 0.02024 0.02532 0.02702 0.02941 Eigenvalues --- 0.02969 0.02975 0.03290 0.03584 0.03738 Eigenvalues --- 0.03757 0.03816 0.04284 0.05965 0.05994 Eigenvalues --- 0.06355 0.06904 0.07229 0.07299 0.07366 Eigenvalues --- 0.08398 0.10125 0.10283 0.10724 0.10907 Eigenvalues --- 0.11343 0.12002 0.15134 0.16330 0.21959 Eigenvalues --- 0.25949 0.25968 0.26493 0.29037 0.30599 Eigenvalues --- 0.30872 0.31804 0.31936 0.32124 0.32251 Eigenvalues --- 0.32332 0.33666 0.36420 0.37054 0.39684 Eigenvalues --- 0.40462 0.40941 0.42387 0.47775 0.51544 Eigenvalues --- 0.58075 1.10527 1.11372 Eigenvectors required to have negative eigenvalues: R11 R7 R15 R14 D20 1 0.50736 0.47237 0.26029 0.25505 0.13552 D32 D33 D90 R17 R26 1 -0.13352 -0.13048 -0.12761 0.12107 -0.11699 RFO step: Lambda0=2.031233662D-07 Lambda=-2.14326405D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04381511 RMS(Int)= 0.00094405 Iteration 2 RMS(Cart)= 0.00121103 RMS(Int)= 0.00047623 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00047623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81495 0.00072 0.00000 -0.00210 -0.00190 2.81305 R2 2.87842 0.00019 0.00000 -0.00017 0.00034 2.87876 R3 2.12103 -0.00001 0.00000 0.00055 0.00055 2.12158 R4 2.12799 0.00003 0.00000 -0.00049 -0.00049 2.12749 R5 2.08438 -0.00025 0.00000 0.00044 0.00110 2.08549 R6 2.63605 -0.00119 0.00000 -0.00033 -0.00029 2.63576 R7 4.07211 -0.00021 0.00000 0.03440 0.03345 4.10556 R8 2.81722 -0.00018 0.00000 0.00152 0.00172 2.81894 R9 2.08283 0.00014 0.00000 -0.00112 -0.00055 2.08228 R10 2.63349 -0.00041 0.00000 0.00072 0.00080 2.63429 R11 4.09814 -0.00016 0.00000 -0.03171 -0.03256 4.06558 R12 2.12138 -0.00001 0.00000 -0.00036 -0.00036 2.12102 R13 2.12775 -0.00002 0.00000 0.00014 0.00014 2.12789 R14 4.85280 -0.00009 0.00000 -0.03213 -0.03179 4.82101 R15 4.82402 -0.00011 0.00000 0.03090 0.03122 4.85523 R16 2.07939 0.00031 0.00000 -0.00021 -0.00021 2.07918 R17 2.63629 0.00184 0.00000 -0.00251 -0.00239 2.63390 R18 2.07920 0.00018 0.00000 0.00035 0.00035 2.07956 R19 2.66182 0.00029 0.00000 0.00186 0.00187 2.66369 R20 2.66255 0.00049 0.00000 -0.00231 -0.00229 2.66025 R21 2.30642 0.00012 0.00000 0.00002 0.00002 2.30644 R22 2.81581 -0.00001 0.00000 -0.00412 -0.00414 2.81168 R23 2.30660 0.00010 0.00000 -0.00014 -0.00014 2.30646 R24 2.81327 -0.00021 0.00000 0.00394 0.00394 2.81722 R25 2.06611 -0.00002 0.00000 -0.00149 -0.00149 2.06462 R26 2.65985 0.00149 0.00000 -0.00161 -0.00226 2.65759 R27 2.06484 -0.00001 0.00000 0.00158 0.00158 2.06642 A1 1.98152 0.00020 0.00000 -0.00437 -0.00450 1.97702 A2 1.92046 0.00003 0.00000 -0.00112 -0.00107 1.91939 A3 1.87516 -0.00009 0.00000 0.00667 0.00670 1.88186 A4 1.91940 -0.00012 0.00000 0.00019 -0.00007 1.91933 A5 1.90347 -0.00005 0.00000 0.00140 0.00174 1.90521 A6 1.85925 0.00001 0.00000 -0.00250 -0.00252 1.85673 A7 2.02547 0.00033 0.00000 -0.00050 -0.00024 2.02523 A8 2.09398 -0.00035 0.00000 0.00575 0.00581 2.09979 A9 1.66566 -0.00005 0.00000 -0.02422 -0.02480 1.64087 A10 2.09410 0.00000 0.00000 -0.00077 -0.00103 2.09307 A11 1.68641 -0.00002 0.00000 0.01247 0.01223 1.69864 A12 2.03250 -0.00008 0.00000 -0.00171 -0.00138 2.03111 A13 2.09538 -0.00013 0.00000 -0.00421 -0.00418 2.09121 A14 1.64287 0.00020 0.00000 0.02528 0.02472 1.66759 A15 2.09033 0.00016 0.00000 0.00089 0.00058 2.09091 A16 1.69335 -0.00005 0.00000 -0.01001 -0.01022 1.68313 A17 1.98048 0.00014 0.00000 0.00297 0.00283 1.98331 A18 1.91745 0.00000 0.00000 -0.00085 -0.00108 1.91637 A19 1.90584 -0.00008 0.00000 -0.00066 -0.00034 1.90550 A20 1.92114 -0.00005 0.00000 0.00031 0.00035 1.92150 A21 1.87774 -0.00003 0.00000 -0.00485 -0.00481 1.87294 A22 1.85661 0.00001 0.00000 0.00302 0.00300 1.85961 A23 2.10543 0.00002 0.00000 -0.00019 -0.00020 2.10523 A24 2.06496 -0.00013 0.00000 -0.00058 -0.00059 2.06436 A25 2.09969 0.00013 0.00000 -0.00103 -0.00113 2.09856 A26 2.06022 0.00022 0.00000 -0.00024 -0.00026 2.05996 A27 2.10633 -0.00004 0.00000 -0.00154 -0.00152 2.10481 A28 2.10370 -0.00017 0.00000 0.00085 0.00078 2.10448 A29 1.88371 0.00044 0.00000 -0.00054 -0.00064 1.88307 A30 2.02842 0.00016 0.00000 -0.00106 -0.00099 2.02743 A31 1.90308 -0.00020 0.00000 -0.00040 -0.00052 1.90255 A32 2.35162 0.00004 0.00000 0.00145 0.00150 2.35313 A33 2.02773 0.00019 0.00000 0.00086 0.00091 2.02863 A34 1.90294 -0.00020 0.00000 0.00074 0.00066 1.90360 A35 2.35249 0.00002 0.00000 -0.00160 -0.00156 2.35092 A36 1.75470 0.00001 0.00000 -0.02337 -0.02309 1.73162 A37 1.55044 -0.00008 0.00000 -0.00088 -0.00035 1.55009 A38 1.87726 0.00011 0.00000 -0.00548 -0.00660 1.87066 A39 1.58570 0.00002 0.00000 -0.04538 -0.04491 1.54080 A40 1.28254 -0.00001 0.00000 0.02486 0.02572 1.30827 A41 2.31942 0.00006 0.00000 -0.00786 -0.01030 2.30912 A42 2.09976 0.00009 0.00000 0.00682 0.00641 2.10617 A43 1.86664 -0.00005 0.00000 0.00299 0.00303 1.86967 A44 2.19991 -0.00005 0.00000 0.00463 0.00469 2.20460 A45 1.73430 0.00006 0.00000 0.03157 0.03182 1.76612 A46 1.87686 -0.00013 0.00000 0.00657 0.00535 1.88222 A47 1.54683 0.00009 0.00000 -0.01337 -0.01278 1.53405 A48 1.54849 0.00010 0.00000 0.05112 0.05144 1.59992 A49 2.31515 -0.00009 0.00000 0.01130 0.00873 2.32388 A50 1.30163 -0.00005 0.00000 -0.03751 -0.03672 1.26492 A51 1.86832 0.00001 0.00000 -0.00273 -0.00269 1.86563 A52 2.10869 -0.00016 0.00000 -0.00413 -0.00441 2.10428 A53 2.20113 0.00013 0.00000 -0.00348 -0.00338 2.19775 D1 -2.96236 -0.00010 0.00000 0.00152 0.00200 -2.96036 D2 0.57134 -0.00005 0.00000 -0.01026 -0.01015 0.56119 D3 -1.18925 0.00007 0.00000 -0.01141 -0.01058 -1.19983 D4 -0.80274 -0.00009 0.00000 -0.00228 -0.00218 -0.80492 D5 2.73095 -0.00004 0.00000 -0.01407 -0.01433 2.71662 D6 0.97036 0.00008 0.00000 -0.01522 -0.01475 0.95561 D7 1.21468 -0.00011 0.00000 -0.00213 -0.00200 1.21267 D8 -1.53482 -0.00006 0.00000 -0.01392 -0.01415 -1.54897 D9 2.98778 0.00007 0.00000 -0.01507 -0.01458 2.97320 D10 -0.01061 0.00008 0.00000 0.01366 0.01367 0.00307 D11 2.14823 0.00012 0.00000 0.01556 0.01536 2.16359 D12 -2.10500 0.00008 0.00000 0.01835 0.01817 -2.08683 D13 -2.17079 -0.00001 0.00000 0.01818 0.01839 -2.15240 D14 -0.01196 0.00003 0.00000 0.02008 0.02008 0.00812 D15 2.01799 -0.00001 0.00000 0.02286 0.02289 2.04089 D16 2.07952 0.00007 0.00000 0.02027 0.02046 2.09998 D17 -2.04483 0.00011 0.00000 0.02217 0.02215 -2.02268 D18 -0.01488 0.00007 0.00000 0.02496 0.02496 0.01008 D19 -0.59103 0.00008 0.00000 0.00508 0.00495 -0.58607 D20 2.72183 0.00003 0.00000 0.01104 0.01134 2.73317 D21 2.95811 0.00006 0.00000 -0.00731 -0.00793 2.95018 D22 -0.01222 0.00001 0.00000 -0.00135 -0.00154 -0.01377 D23 1.15778 -0.00007 0.00000 -0.01455 -0.01550 1.14228 D24 -1.81255 -0.00012 0.00000 -0.00859 -0.00912 -1.82166 D25 3.03058 -0.00032 0.00000 0.06944 0.06928 3.09986 D26 -1.14708 -0.00024 0.00000 0.07420 0.07390 -1.07317 D27 1.08089 -0.00031 0.00000 0.07763 0.07736 1.15824 D28 0.91724 0.00005 0.00000 0.06597 0.06604 0.98328 D29 3.02277 0.00013 0.00000 0.07073 0.07066 3.09343 D30 -1.03246 0.00007 0.00000 0.07417 0.07412 -0.95834 D31 2.96812 0.00001 0.00000 0.00182 0.00136 2.96948 D32 0.81131 -0.00006 0.00000 0.00055 0.00044 0.81175 D33 -1.20478 -0.00003 0.00000 -0.00051 -0.00064 -1.20542 D34 -0.55360 -0.00010 0.00000 -0.01200 -0.01213 -0.56573 D35 -2.71042 -0.00017 0.00000 -0.01328 -0.01304 -2.72346 D36 1.55669 -0.00014 0.00000 -0.01434 -0.01412 1.54256 D37 1.20163 -0.00007 0.00000 -0.00925 -0.01002 1.19160 D38 -0.95519 -0.00013 0.00000 -0.01052 -0.01094 -0.96613 D39 -2.97127 -0.00010 0.00000 -0.01158 -0.01202 -2.98329 D40 -2.72918 0.00020 0.00000 -0.00467 -0.00497 -2.73415 D41 0.58516 0.00006 0.00000 0.00713 0.00725 0.59241 D42 0.01971 0.00003 0.00000 -0.01957 -0.01939 0.00032 D43 -2.94914 -0.00011 0.00000 -0.00777 -0.00717 -2.95631 D44 1.82748 0.00003 0.00000 -0.02743 -0.02692 1.80057 D45 -1.14137 -0.00011 0.00000 -0.01563 -0.01470 -1.15607 D46 -3.07858 0.00012 0.00000 0.06381 0.06384 -3.01474 D47 -1.13552 0.00012 0.00000 0.07555 0.07582 -1.05969 D48 1.09228 0.00026 0.00000 0.06815 0.06848 1.16076 D49 -0.96695 0.00002 0.00000 0.06267 0.06250 -0.90445 D50 0.97611 0.00001 0.00000 0.07441 0.07448 1.05059 D51 -3.07928 0.00016 0.00000 0.06700 0.06714 -3.01215 D52 -0.00007 0.00006 0.00000 -0.00587 -0.00586 -0.00593 D53 2.97053 0.00013 0.00000 -0.01207 -0.01248 2.95805 D54 -2.96951 -0.00006 0.00000 0.00581 0.00621 -2.96330 D55 0.00109 0.00000 0.00000 -0.00039 -0.00040 0.00068 D56 3.12330 0.00001 0.00000 -0.01546 -0.01476 3.10854 D57 -0.00809 -0.00004 0.00000 -0.01418 -0.01365 -0.02174 D58 -3.12082 -0.00001 0.00000 0.00185 0.00118 -3.11963 D59 0.01297 -0.00002 0.00000 0.00259 0.00209 0.01507 D60 -1.95800 -0.00003 0.00000 0.03531 0.03598 -1.92202 D61 -2.36921 0.00003 0.00000 0.04895 0.04990 -2.31931 D62 2.66954 0.00004 0.00000 0.04881 0.04893 2.71847 D63 -0.00012 0.00009 0.00000 0.02082 0.02050 0.02038 D64 1.19647 -0.00009 0.00000 0.03696 0.03741 1.23388 D65 0.78526 -0.00003 0.00000 0.05060 0.05133 0.83659 D66 -0.45917 -0.00002 0.00000 0.05046 0.05036 -0.40881 D67 -3.12884 0.00002 0.00000 0.02246 0.02193 -3.10690 D68 1.93672 -0.00004 0.00000 0.02936 0.02863 1.96536 D69 2.33586 0.00003 0.00000 0.04289 0.04205 2.37792 D70 -0.01308 0.00008 0.00000 0.01053 0.01079 -0.00229 D71 -2.70546 0.00007 0.00000 0.03193 0.03185 -2.67361 D72 -1.21474 -0.00005 0.00000 0.03031 0.02980 -1.18494 D73 -0.81560 0.00002 0.00000 0.04384 0.04322 -0.77238 D74 3.11864 0.00007 0.00000 0.01149 0.01196 3.13060 D75 0.42626 0.00006 0.00000 0.03289 0.03302 0.45928 D76 0.03026 -0.00007 0.00000 -0.08304 -0.08298 -0.05272 D77 0.05590 -0.00017 0.00000 -0.12447 -0.12501 -0.06911 D78 1.88011 -0.00005 0.00000 -0.04594 -0.04596 1.83415 D79 -1.74134 -0.00014 0.00000 -0.06901 -0.06880 -1.81014 D80 0.03808 -0.00009 0.00000 -0.12524 -0.12461 -0.08653 D81 0.06373 -0.00019 0.00000 -0.16668 -0.16665 -0.10293 D82 1.88794 -0.00008 0.00000 -0.08814 -0.08760 1.80034 D83 -1.73351 -0.00017 0.00000 -0.11121 -0.11044 -1.84395 D84 -1.84205 -0.00011 0.00000 -0.05564 -0.05553 -1.89758 D85 -1.81640 -0.00021 0.00000 -0.09707 -0.09756 -1.91397 D86 0.00780 -0.00009 0.00000 -0.01854 -0.01851 -0.01070 D87 2.66954 -0.00018 0.00000 -0.04160 -0.04135 2.62819 D88 1.80638 -0.00011 0.00000 -0.08643 -0.08659 1.71979 D89 1.83202 -0.00021 0.00000 -0.12787 -0.12863 1.70339 D90 -2.62696 -0.00010 0.00000 -0.04933 -0.04957 -2.67653 D91 0.03478 -0.00018 0.00000 -0.07240 -0.07241 -0.03763 Item Value Threshold Converged? Maximum Force 0.001842 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.207992 0.001800 NO RMS Displacement 0.043803 0.001200 NO Predicted change in Energy=-1.331289D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.313468 -0.770301 0.111132 2 6 0 0.090518 -0.845771 0.600074 3 6 0 -0.914375 1.670610 0.611822 4 6 0 -1.878780 0.644272 0.120114 5 1 0 -1.383732 -1.204738 -0.921711 6 1 0 -1.945044 -1.424841 0.774579 7 1 0 -2.240354 0.915737 -0.907183 8 1 0 -2.778515 0.678757 0.796305 9 1 0 -1.211328 2.723670 0.481217 10 1 0 0.605121 -1.810182 0.448389 11 6 0 0.022479 1.330765 1.586532 12 1 0 0.469274 2.104663 2.228421 13 6 0 0.543188 0.037904 1.579678 14 1 0 1.403570 -0.222449 2.214466 15 8 0 2.685397 1.577739 -0.400592 16 6 0 2.337520 0.247950 -0.712867 17 8 0 3.229069 -0.579450 -0.611848 18 6 0 1.551357 2.383474 -0.616209 19 8 0 1.692136 3.578645 -0.412674 20 6 0 0.906604 0.203789 -1.118207 21 1 0 0.532970 -0.599422 -1.757674 22 6 0 0.421200 1.522760 -1.068344 23 1 0 -0.378653 1.935896 -1.689068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488602 0.000000 3 C 2.523492 2.709635 0.000000 4 C 1.523376 2.515695 1.491718 0.000000 5 H 1.122692 2.148976 3.292362 2.179291 0.000000 6 H 1.125821 2.123508 3.266586 2.171162 1.800255 7 H 2.176880 3.287506 2.153004 1.122394 2.287013 8 H 2.171542 3.254849 2.119628 1.126032 2.905952 9 H 3.515001 3.801294 1.101896 2.213546 4.174964 10 H 2.208184 1.103591 3.801512 3.507403 2.489833 11 C 2.894139 2.390615 1.394005 2.497287 3.833731 12 H 3.990802 3.391170 2.171700 3.477220 4.930426 13 C 2.501398 1.394782 2.393107 2.892047 3.393247 14 H 3.479433 2.172303 3.394851 3.988902 4.309240 15 O 4.665413 3.688920 3.740584 4.687666 4.956970 16 C 3.878856 2.822952 3.788612 4.316030 4.000204 17 O 4.603669 3.374934 4.871167 5.303148 4.665290 18 C 4.322331 3.747188 2.845360 3.915717 4.645788 19 O 5.312377 4.813137 3.388818 4.652510 5.709714 20 C 2.718243 2.172570 2.908699 3.079907 2.695959 21 H 2.632674 2.411519 3.586414 3.299909 2.176922 22 C 3.107792 2.915975 2.151414 2.733877 3.273917 23 H 3.382026 3.632900 2.377282 2.681756 3.385647 6 7 8 9 10 6 H 0.000000 7 H 2.897212 0.000000 8 H 2.262803 1.802123 0.000000 9 H 4.223097 2.501034 2.595578 0.000000 10 H 2.599659 4.167126 4.214838 4.884299 0.000000 11 C 3.481922 3.392827 2.982472 2.164298 3.391223 12 H 4.516634 4.311339 3.825219 2.502062 4.302671 13 C 2.996515 3.834471 3.472474 3.390911 2.167734 14 H 3.838259 4.931363 4.507016 4.303657 2.505483 15 O 5.642473 4.995789 5.665251 4.156346 4.065259 16 C 4.832295 4.630402 5.351356 4.488802 2.930125 17 O 5.422942 5.677798 6.297384 5.641145 3.086083 18 C 5.353725 4.076272 4.863029 2.992074 4.428937 19 O 6.298692 4.774944 5.464220 3.155966 5.564394 20 C 3.790379 3.233380 4.179839 3.659726 2.569279 21 H 3.637881 3.272670 4.372927 4.370143 2.517511 22 C 4.205215 2.734652 3.798347 2.551171 3.666444 23 H 4.451707 2.262299 3.676522 2.454399 4.423758 11 12 13 14 15 11 C 0.000000 12 H 1.100257 0.000000 13 C 1.393798 2.167446 0.000000 14 H 2.171218 2.507699 1.100453 0.000000 15 O 3.331786 3.478587 3.298730 3.423783 0.000000 16 C 3.437897 3.948278 2.918819 3.108507 1.409565 17 O 4.331745 4.784147 3.521060 3.383482 2.234653 18 C 2.880579 3.056234 3.367495 3.850377 1.407745 19 O 3.440573 3.262422 4.222131 4.629627 2.233906 20 C 3.060615 3.873564 2.727301 3.396375 2.359410 21 H 3.894860 4.817166 3.397676 4.083864 3.348827 22 C 2.691507 3.348072 3.038371 3.845472 2.361250 23 H 3.355093 4.011756 3.890612 4.803369 3.343180 16 17 18 19 20 16 C 0.000000 17 O 1.220514 0.000000 18 C 2.277686 3.404945 0.000000 19 O 3.405901 4.437520 1.220524 0.000000 20 C 1.487875 2.502740 2.327817 3.536168 0.000000 21 H 2.250791 2.929550 3.352271 4.539706 1.092551 22 C 2.328902 3.537202 1.490808 2.504364 1.406338 23 H 3.343609 4.528026 2.253062 2.935297 2.231135 21 22 23 21 H 0.000000 22 C 2.234127 0.000000 23 H 2.695107 1.093501 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 -2.384150 -0.819224 -0.484321 2 6 0 -1.277025 -1.346771 0.359424 3 6 0 -1.333495 1.359423 0.235146 4 6 0 -2.416912 0.702295 -0.552009 5 1 0 -2.314854 -1.247686 -1.519722 6 1 0 -3.354610 -1.190810 -0.051189 7 1 0 -2.372550 1.036282 -1.622641 8 1 0 -3.399111 1.069737 -0.141863 9 1 0 -1.209068 2.444072 0.086046 10 1 0 -1.098853 -2.434280 0.300335 11 6 0 -0.868396 0.763251 1.406262 12 1 0 -0.377556 1.365756 2.185125 13 6 0 -0.835181 -0.628669 1.470514 14 1 0 -0.320004 -1.138721 2.298426 15 8 0 2.152954 0.004235 0.224680 16 6 0 1.473714 -1.139989 -0.240352 17 8 0 1.969504 -2.216192 0.052283 18 6 0 1.462360 1.137665 -0.244535 19 8 0 1.938847 2.221222 0.053025 20 6 0 0.279166 -0.712078 -1.017345 21 1 0 -0.156333 -1.366904 -1.775773 22 6 0 0.274959 0.694203 -1.029346 23 1 0 -0.137744 1.327788 -1.819276 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2583983 0.8567314 0.6507049 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6140188004 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.513297011810E-01 A.U. after 15 cycles Convg = 0.4556D-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 -0.000833429 0.001241707 0.000152223 2 6 0.002262350 -0.001330790 0.001046362 3 6 -0.000235473 -0.000852270 0.000736706 4 6 0.000074903 0.000673244 -0.000102650 5 1 -0.000461071 -0.000114650 0.000098793 6 1 0.000149800 0.000054408 0.000243583 7 1 0.000043267 0.000234825 0.000067327 8 1 -0.000042657 -0.000176357 -0.000118711 9 1 -0.000357872 0.000209901 -0.000151663 10 1 -0.000037515 0.000725740 0.000187287 11 6 -0.000145843 0.003277507 -0.000458211 12 1 -0.000287160 0.000384872 0.000644189 13 6 0.000094618 -0.004650917 -0.002586868 14 1 -0.000215448 -0.000023584 0.000394093 15 8 0.000176591 -0.000209141 -0.000348150 16 6 0.000352965 -0.000265666 0.000091645 17 8 -0.000000871 -0.000204464 0.000293252 18 6 -0.000688309 0.000690369 0.000102293 19 8 -0.000079194 0.000182301 -0.000056934 20 6 0.000918522 -0.002164505 0.001218778 21 1 0.000370662 0.000052191 -0.000295678 22 6 -0.001313930 0.001974351 -0.000943798 23 1 0.000255092 0.000290928 -0.000213871 ------------------------------------------------------------------- Cartesian Forces: Max 0.004650917 RMS 0.000998994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003480367 RMS 0.000455241 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 26 29 30 36 37 38 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.05538 0.00103 0.00302 0.00633 0.00691 Eigenvalues --- 0.00891 0.01131 0.01348 0.01553 0.01758 Eigenvalues --- 0.01873 0.02030 0.02547 0.02704 0.02962 Eigenvalues --- 0.02964 0.03004 0.03279 0.03601 0.03710 Eigenvalues --- 0.03757 0.03825 0.04278 0.05998 0.06104 Eigenvalues --- 0.06373 0.06893 0.07218 0.07312 0.07376 Eigenvalues --- 0.08401 0.10129 0.10247 0.10785 0.10909 Eigenvalues --- 0.11436 0.12006 0.15135 0.16334 0.21957 Eigenvalues --- 0.25941 0.25957 0.26539 0.29043 0.30622 Eigenvalues --- 0.30873 0.31806 0.31934 0.32129 0.32251 Eigenvalues --- 0.32332 0.33676 0.36434 0.37077 0.39692 Eigenvalues --- 0.40463 0.40945 0.42434 0.48258 0.51865 Eigenvalues --- 0.58150 1.10527 1.11373 Eigenvectors required to have negative eigenvalues: R11 R7 R15 R14 D20 1 -0.49742 -0.48123 -0.26351 -0.24256 -0.14289 D32 D90 D33 R17 D31 1 0.13365 0.13286 0.13066 -0.11852 0.11721 RFO step: Lambda0=2.856416445D-06 Lambda=-3.45494670D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02447122 RMS(Int)= 0.00028624 Iteration 2 RMS(Cart)= 0.00037922 RMS(Int)= 0.00014023 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81305 0.00130 0.00000 0.00413 0.00421 2.81726 R2 2.87876 0.00039 0.00000 -0.00135 -0.00119 2.87757 R3 2.12158 -0.00002 0.00000 -0.00056 -0.00056 2.12102 R4 2.12749 0.00003 0.00000 0.00060 0.00060 2.12810 R5 2.08549 -0.00065 0.00000 -0.00316 -0.00295 2.08253 R6 2.63576 -0.00226 0.00000 -0.00346 -0.00349 2.63227 R7 4.10556 -0.00003 0.00000 -0.01780 -0.01808 4.08748 R8 2.81894 -0.00051 0.00000 -0.00253 -0.00248 2.81646 R9 2.08228 0.00027 0.00000 0.00083 0.00098 2.08326 R10 2.63429 -0.00005 0.00000 -0.00064 -0.00060 2.63369 R11 4.06558 0.00017 0.00000 0.01573 0.01554 4.08112 R12 2.12102 -0.00002 0.00000 0.00001 0.00001 2.12103 R13 2.12789 -0.00004 0.00000 0.00020 0.00020 2.12809 R14 4.82101 0.00020 0.00000 0.01284 0.01293 4.83394 R15 4.85523 -0.00009 0.00000 -0.01500 -0.01493 4.84030 R16 2.07918 0.00053 0.00000 0.00074 0.00074 2.07993 R17 2.63390 0.00348 0.00000 0.00718 0.00720 2.64109 R18 2.07956 0.00006 0.00000 0.00027 0.00027 2.07983 R19 2.66369 0.00054 0.00000 -0.00104 -0.00102 2.66267 R20 2.66025 0.00089 0.00000 0.00230 0.00230 2.66255 R21 2.30644 0.00016 0.00000 0.00011 0.00011 2.30655 R22 2.81168 0.00010 0.00000 0.00229 0.00229 2.81397 R23 2.30646 0.00016 0.00000 0.00006 0.00006 2.30652 R24 2.81722 -0.00027 0.00000 -0.00273 -0.00274 2.81448 R25 2.06462 0.00001 0.00000 0.00055 0.00055 2.06517 R26 2.65759 0.00249 0.00000 0.00599 0.00581 2.66340 R27 2.06642 0.00004 0.00000 -0.00083 -0.00083 2.06559 A1 1.97702 0.00046 0.00000 0.00531 0.00528 1.98229 A2 1.91939 0.00008 0.00000 0.00254 0.00256 1.92195 A3 1.88186 -0.00025 0.00000 -0.00709 -0.00709 1.87476 A4 1.91933 -0.00030 0.00000 -0.00057 -0.00067 1.91866 A5 1.90521 -0.00005 0.00000 -0.00143 -0.00132 1.90389 A6 1.85673 0.00004 0.00000 0.00081 0.00081 1.85754 A7 2.02523 0.00071 0.00000 0.00491 0.00501 2.03024 A8 2.09979 -0.00063 0.00000 -0.00790 -0.00785 2.09194 A9 1.64087 -0.00005 0.00000 0.01430 0.01408 1.65494 A10 2.09307 -0.00010 0.00000 0.00099 0.00087 2.09395 A11 1.69864 -0.00006 0.00000 -0.01020 -0.01024 1.68840 A12 2.03111 -0.00034 0.00000 -0.00416 -0.00410 2.02702 A13 2.09121 -0.00007 0.00000 0.00145 0.00147 2.09268 A14 1.66759 0.00022 0.00000 -0.00847 -0.00866 1.65892 A15 2.09091 0.00039 0.00000 0.00465 0.00459 2.09550 A16 1.68313 -0.00011 0.00000 0.00435 0.00430 1.68743 A17 1.98331 0.00021 0.00000 -0.00115 -0.00121 1.98210 A18 1.91637 0.00008 0.00000 0.00325 0.00320 1.91957 A19 1.90550 -0.00016 0.00000 -0.00254 -0.00245 1.90305 A20 1.92150 -0.00013 0.00000 -0.00040 -0.00039 1.92111 A21 1.87294 -0.00002 0.00000 0.00248 0.00250 1.87544 A22 1.85961 0.00001 0.00000 -0.00177 -0.00178 1.85783 A23 2.10523 0.00014 0.00000 0.00212 0.00205 2.10728 A24 2.06436 -0.00053 0.00000 -0.00230 -0.00228 2.06208 A25 2.09856 0.00045 0.00000 0.00285 0.00277 2.10133 A26 2.05996 0.00054 0.00000 0.00435 0.00433 2.06428 A27 2.10481 -0.00010 0.00000 0.00260 0.00261 2.10741 A28 2.10448 -0.00041 0.00000 -0.00561 -0.00565 2.09883 A29 1.88307 0.00076 0.00000 0.00163 0.00159 1.88466 A30 2.02743 0.00027 0.00000 0.00094 0.00095 2.02838 A31 1.90255 -0.00040 0.00000 0.00019 0.00017 1.90272 A32 2.35313 0.00013 0.00000 -0.00110 -0.00109 2.35203 A33 2.02863 0.00030 0.00000 -0.00015 -0.00012 2.02851 A34 1.90360 -0.00033 0.00000 -0.00076 -0.00081 1.90279 A35 2.35092 0.00003 0.00000 0.00089 0.00091 2.35184 A36 1.73162 -0.00007 0.00000 0.01263 0.01273 1.74434 A37 1.55009 0.00000 0.00000 -0.00424 -0.00410 1.54599 A38 1.87066 0.00020 0.00000 0.00718 0.00684 1.87750 A39 1.54080 0.00005 0.00000 0.02421 0.02431 1.56510 A40 1.30827 0.00008 0.00000 -0.01689 -0.01665 1.29162 A41 2.30912 0.00005 0.00000 0.00904 0.00834 2.31746 A42 2.10617 0.00013 0.00000 -0.00126 -0.00136 2.10481 A43 1.86967 -0.00002 0.00000 -0.00216 -0.00219 1.86748 A44 2.20460 -0.00017 0.00000 -0.00336 -0.00331 2.20129 A45 1.76612 -0.00005 0.00000 -0.01635 -0.01629 1.74983 A46 1.88222 -0.00022 0.00000 -0.00416 -0.00453 1.87769 A47 1.53405 0.00024 0.00000 0.01198 0.01216 1.54621 A48 1.59992 0.00006 0.00000 -0.02527 -0.02521 1.57472 A49 2.32388 -0.00018 0.00000 -0.00463 -0.00530 2.31858 A50 1.26492 0.00004 0.00000 0.02116 0.02134 1.28625 A51 1.86563 -0.00002 0.00000 0.00137 0.00142 1.86705 A52 2.10428 -0.00017 0.00000 -0.00162 -0.00166 2.10262 A53 2.19775 0.00019 0.00000 0.00337 0.00336 2.20111 D1 -2.96036 -0.00003 0.00000 -0.00319 -0.00308 -2.96343 D2 0.56119 0.00003 0.00000 0.00205 0.00207 0.56326 D3 -1.19983 0.00025 0.00000 0.00676 0.00704 -1.19279 D4 -0.80492 -0.00003 0.00000 0.00181 0.00183 -0.80309 D5 2.71662 0.00004 0.00000 0.00705 0.00698 2.72360 D6 0.95561 0.00025 0.00000 0.01176 0.01194 0.96755 D7 1.21267 -0.00008 0.00000 0.00017 0.00018 1.21286 D8 -1.54897 -0.00002 0.00000 0.00541 0.00534 -1.54364 D9 2.97320 0.00019 0.00000 0.01012 0.01030 2.98350 D10 0.00307 -0.00007 0.00000 -0.00378 -0.00376 -0.00069 D11 2.16359 -0.00002 0.00000 -0.00265 -0.00269 2.16090 D12 -2.08683 -0.00006 0.00000 -0.00440 -0.00443 -2.09126 D13 -2.15240 -0.00028 0.00000 -0.01049 -0.01042 -2.16282 D14 0.00812 -0.00023 0.00000 -0.00936 -0.00935 -0.00123 D15 2.04089 -0.00027 0.00000 -0.01111 -0.01109 2.02979 D16 2.09998 -0.00012 0.00000 -0.01031 -0.01025 2.08973 D17 -2.02268 -0.00008 0.00000 -0.00918 -0.00918 -2.03187 D18 0.01008 -0.00011 0.00000 -0.01093 -0.01092 -0.00084 D19 -0.58607 0.00016 0.00000 -0.00171 -0.00174 -0.58781 D20 2.73317 -0.00002 0.00000 -0.00959 -0.00951 2.72366 D21 2.95018 0.00005 0.00000 0.00300 0.00280 2.95298 D22 -0.01377 -0.00012 0.00000 -0.00489 -0.00496 -0.01873 D23 1.14228 -0.00008 0.00000 0.00716 0.00688 1.14916 D24 -1.82166 -0.00026 0.00000 -0.00072 -0.00089 -1.82256 D25 3.09986 -0.00087 0.00000 -0.04164 -0.04166 3.05820 D26 -1.07317 -0.00074 0.00000 -0.04275 -0.04284 -1.11601 D27 1.15824 -0.00088 0.00000 -0.04640 -0.04647 1.11177 D28 0.98328 -0.00021 0.00000 -0.03470 -0.03464 0.94864 D29 3.09343 -0.00008 0.00000 -0.03581 -0.03582 3.05761 D30 -0.95834 -0.00022 0.00000 -0.03946 -0.03945 -0.99779 D31 2.96948 0.00002 0.00000 -0.00371 -0.00383 2.96565 D32 0.81175 -0.00014 0.00000 -0.00683 -0.00685 0.80490 D33 -1.20542 -0.00007 0.00000 -0.00590 -0.00592 -1.21134 D34 -0.56573 0.00004 0.00000 0.00250 0.00247 -0.56326 D35 -2.72346 -0.00012 0.00000 -0.00062 -0.00055 -2.72401 D36 1.54256 -0.00005 0.00000 0.00032 0.00037 1.54294 D37 1.19160 0.00003 0.00000 0.00280 0.00259 1.19419 D38 -0.96613 -0.00012 0.00000 -0.00032 -0.00043 -0.96656 D39 -2.98329 -0.00005 0.00000 0.00061 0.00049 -2.98280 D40 -2.73415 0.00037 0.00000 0.01392 0.01383 -2.72032 D41 0.59241 -0.00004 0.00000 -0.00266 -0.00262 0.58979 D42 0.00032 0.00023 0.00000 0.01834 0.01839 0.01871 D43 -2.95631 -0.00018 0.00000 0.00176 0.00194 -2.95437 D44 1.80057 0.00019 0.00000 0.02093 0.02109 1.82165 D45 -1.15607 -0.00022 0.00000 0.00434 0.00464 -1.15143 D46 -3.01474 0.00001 0.00000 -0.03343 -0.03340 -3.04813 D47 -1.05969 -0.00011 0.00000 -0.04033 -0.04017 -1.09987 D48 1.16076 0.00013 0.00000 -0.03304 -0.03291 1.12785 D49 -0.90445 -0.00004 0.00000 -0.03277 -0.03278 -0.93723 D50 1.05059 -0.00016 0.00000 -0.03967 -0.03955 1.01104 D51 -3.01215 0.00008 0.00000 -0.03238 -0.03229 -3.04443 D52 -0.00593 0.00018 0.00000 0.00467 0.00467 -0.00126 D53 2.95805 0.00039 0.00000 0.01342 0.01327 2.97132 D54 -2.96330 -0.00020 0.00000 -0.01177 -0.01164 -2.97494 D55 0.00068 0.00001 0.00000 -0.00302 -0.00304 -0.00236 D56 3.10854 0.00007 0.00000 0.01246 0.01268 3.12122 D57 -0.02174 0.00009 0.00000 0.01040 0.01056 -0.01118 D58 -3.11963 -0.00010 0.00000 -0.00269 -0.00287 -3.12250 D59 0.01507 -0.00011 0.00000 -0.00439 -0.00453 0.01054 D60 -1.92202 -0.00021 0.00000 -0.02489 -0.02468 -1.94670 D61 -2.31931 -0.00011 0.00000 -0.03161 -0.03131 -2.35061 D62 2.71847 -0.00020 0.00000 -0.02728 -0.02726 2.69121 D63 0.02038 -0.00003 0.00000 -0.01275 -0.01284 0.00755 D64 1.23388 -0.00019 0.00000 -0.02751 -0.02737 1.20651 D65 0.83659 -0.00008 0.00000 -0.03424 -0.03400 0.80259 D66 -0.40881 -0.00017 0.00000 -0.02991 -0.02995 -0.43877 D67 -3.10690 -0.00001 0.00000 -0.01537 -0.01553 -3.12243 D68 1.96536 -0.00017 0.00000 -0.01442 -0.01465 1.95071 D69 2.37792 -0.00008 0.00000 -0.02009 -0.02031 2.35760 D70 -0.00229 0.00010 0.00000 -0.00358 -0.00351 -0.00580 D71 -2.67361 0.00004 0.00000 -0.01051 -0.01049 -2.68410 D72 -1.18494 -0.00019 0.00000 -0.01658 -0.01675 -1.20169 D73 -0.77238 -0.00009 0.00000 -0.02225 -0.02242 -0.79479 D74 3.13060 0.00009 0.00000 -0.00574 -0.00562 3.12498 D75 0.45928 0.00002 0.00000 -0.01267 -0.01260 0.44668 D76 -0.05272 0.00011 0.00000 0.04557 0.04560 -0.00711 D77 -0.06911 -0.00001 0.00000 0.06564 0.06551 -0.00360 D78 1.83415 -0.00005 0.00000 0.02588 0.02589 1.86005 D79 -1.81014 -0.00011 0.00000 0.03151 0.03159 -1.77855 D80 -0.08653 0.00020 0.00000 0.06729 0.06750 -0.01903 D81 -0.10293 0.00008 0.00000 0.08737 0.08741 -0.01552 D82 1.80034 0.00004 0.00000 0.04761 0.04779 1.84813 D83 -1.84395 -0.00002 0.00000 0.05324 0.05349 -1.79046 D84 -1.89758 0.00012 0.00000 0.02934 0.02938 -1.86819 D85 -1.91397 0.00000 0.00000 0.04942 0.04929 -1.86468 D86 -0.01070 -0.00004 0.00000 0.00965 0.00967 -0.00103 D87 2.62819 -0.00011 0.00000 0.01529 0.01537 2.64356 D88 1.71979 0.00019 0.00000 0.04422 0.04417 1.76396 D89 1.70339 0.00007 0.00000 0.06429 0.06407 1.76747 D90 -2.67653 0.00003 0.00000 0.02453 0.02446 -2.65207 D91 -0.03763 -0.00003 0.00000 0.03017 0.03016 -0.00748 Item Value Threshold Converged? Maximum Force 0.003480 0.000450 NO RMS Force 0.000455 0.000300 NO Maximum Displacement 0.124957 0.001800 NO RMS Displacement 0.024441 0.001200 NO Predicted change in Energy=-1.831246D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.325591 -0.760831 0.107159 2 6 0 0.083378 -0.859925 0.584187 3 6 0 -0.900387 1.670227 0.620925 4 6 0 -1.877058 0.658406 0.127324 5 1 0 -1.414738 -1.191314 -0.925560 6 1 0 -1.955118 -1.410045 0.778285 7 1 0 -2.242430 0.942518 -0.895205 8 1 0 -2.773713 0.694439 0.807692 9 1 0 -1.188981 2.726502 0.493203 10 1 0 0.585532 -1.828243 0.427128 11 6 0 0.039584 1.315155 1.586710 12 1 0 0.489180 2.077368 2.241177 13 6 0 0.545979 0.012674 1.566450 14 1 0 1.400617 -0.259988 2.204076 15 8 0 2.674901 1.609583 -0.402418 16 6 0 2.348155 0.268074 -0.683375 17 8 0 3.247059 -0.546063 -0.545724 18 6 0 1.530177 2.395407 -0.641717 19 8 0 1.653560 3.596535 -0.463316 20 6 0 0.922695 0.194471 -1.107670 21 1 0 0.575143 -0.617392 -1.751400 22 6 0 0.416957 1.509786 -1.082864 23 1 0 -0.388749 1.902133 -1.708713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490828 0.000000 3 C 2.520873 2.714924 0.000000 4 C 1.522746 2.521381 1.490407 0.000000 5 H 1.122395 2.152558 3.293113 2.178019 0.000000 6 H 1.126141 2.120323 3.259647 2.169869 1.800816 7 H 2.178697 3.293445 2.151579 1.122400 2.288937 8 H 2.169243 3.260210 2.120470 1.126139 2.899490 9 H 3.511293 3.806525 1.102413 2.210054 4.172905 10 H 2.212271 1.102028 3.805891 3.512500 2.497303 11 C 2.891797 2.395400 1.393686 2.496927 3.835224 12 H 3.987831 3.396760 2.172987 3.475760 4.933295 13 C 2.496120 1.392936 2.394468 2.891222 3.391772 14 H 3.475646 2.172345 3.395102 3.987418 4.311405 15 O 4.677870 3.713200 3.719354 4.680353 4.984361 16 C 3.896152 2.829896 3.770976 4.319956 4.043245 17 O 4.624015 3.374032 4.845031 5.306630 4.721544 18 C 4.321813 3.767394 2.833336 3.901006 4.649480 19 O 5.309182 4.839707 3.377704 4.631060 5.705402 20 C 2.728223 2.163004 2.913679 3.095006 2.723446 21 H 2.662255 2.399088 3.610861 3.342238 2.229579 22 C 3.099731 2.916482 2.159637 2.729818 3.267384 23 H 3.356552 3.620671 2.396407 2.670759 3.351925 6 7 8 9 10 6 H 0.000000 7 H 2.901322 0.000000 8 H 2.258277 1.801018 0.000000 9 H 4.216546 2.493999 2.596065 0.000000 10 H 2.598673 4.174092 4.218208 4.888657 0.000000 11 C 3.472622 3.392101 2.984425 2.167263 3.394649 12 H 4.502965 4.311202 3.822804 2.508587 4.307418 13 C 2.983425 3.834003 3.472877 3.395116 2.165317 14 H 3.823149 4.931871 4.503981 4.307229 2.506259 15 O 5.652371 4.986778 5.655904 4.120586 4.107586 16 C 4.844656 4.644697 5.351504 4.465371 2.955436 17 O 5.437105 5.698465 6.294464 5.609591 3.110330 18 C 5.352117 4.050642 4.849489 2.965045 4.458027 19 O 6.295234 4.733821 5.444112 3.122807 5.600160 20 C 3.796459 3.259252 4.193090 3.665126 2.561378 21 H 3.664672 3.332432 4.414146 4.396817 2.492438 22 C 4.197145 2.725683 3.797284 2.558011 3.667551 23 H 4.428227 2.240266 3.671358 2.483624 4.407578 11 12 13 14 15 11 C 0.000000 12 H 1.100650 0.000000 13 C 1.397606 2.172888 0.000000 14 H 2.171319 2.509048 1.100598 0.000000 15 O 3.314847 3.461906 3.310419 3.451508 0.000000 16 C 3.402817 3.909262 2.893921 3.084485 1.409024 17 O 4.277768 4.717531 3.474090 3.324543 2.234886 18 C 2.890450 3.081542 3.394417 3.894412 1.408963 19 O 3.465864 3.313296 4.265061 4.695926 2.234910 20 C 3.048852 3.866265 2.706637 3.376774 2.360116 21 H 3.894167 4.817653 3.377271 4.056468 3.344870 22 C 2.703130 3.372923 3.045793 3.860526 2.360355 23 H 3.374585 4.050073 3.894928 4.815237 3.343343 16 17 18 19 20 16 C 0.000000 17 O 1.220572 0.000000 18 C 2.279555 3.407220 0.000000 19 O 3.407277 4.439273 1.220556 0.000000 20 C 1.489087 2.503367 2.330293 3.538840 0.000000 21 H 2.251288 2.932214 3.349693 4.536443 1.092841 22 C 2.330443 3.538999 1.489360 2.503506 1.409411 23 H 3.348448 4.534899 2.250350 2.931387 2.235452 21 22 23 21 H 0.000000 22 C 2.235364 0.000000 23 H 2.697947 1.093062 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 2.401579 0.767386 -0.510958 2 6 0 1.300800 1.356894 0.303495 3 6 0 1.306849 -1.357982 0.288525 4 6 0 2.404535 -0.755332 -0.519690 5 1 0 2.354245 1.155945 -1.562886 6 1 0 3.374483 1.135016 -0.079102 7 1 0 2.357404 -1.132954 -1.575607 8 1 0 3.379507 -1.123214 -0.092746 9 1 0 1.161313 -2.444937 0.175992 10 1 0 1.147251 2.443620 0.203913 11 6 0 0.848095 -0.706858 1.432179 12 1 0 0.354003 -1.268701 2.239418 13 6 0 0.844645 0.690730 1.438579 14 1 0 0.345198 1.240306 2.250882 15 8 0 -2.154815 0.000594 0.219637 16 6 0 -1.467403 1.140309 -0.242815 17 8 0 -1.951516 2.220190 0.055997 18 6 0 -1.467638 -1.139246 -0.242671 19 8 0 -1.951056 -2.219083 0.057353 20 6 0 -0.277130 0.705077 -1.024609 21 1 0 0.145706 1.349686 -1.799201 22 6 0 -0.277542 -0.704333 -1.025432 23 1 0 0.139253 -1.348249 -1.804175 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580981 0.8575973 0.6505036 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5844088969 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515000152961E-01 A.U. after 18 cycles Convg = 0.6707D-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 0.000169350 -0.000278025 0.000017799 2 6 -0.000295873 0.000463359 -0.000432235 3 6 0.000375490 0.000079339 0.000086486 4 6 -0.000010645 -0.000063042 0.000015815 5 1 0.000064956 -0.000027850 -0.000005653 6 1 -0.000030431 0.000001908 -0.000009337 7 1 0.000045271 -0.000037299 -0.000038891 8 1 -0.000029854 0.000058718 -0.000015111 9 1 0.000152301 0.000045114 0.000174155 10 1 0.000019863 -0.000186339 -0.000062403 11 6 -0.000165108 -0.000568216 -0.000314332 12 1 0.000030570 -0.000095387 -0.000079189 13 6 0.000026462 0.000865653 0.000434487 14 1 0.000013797 -0.000079283 0.000030396 15 8 -0.000007829 0.000047655 -0.000028580 16 6 -0.000172666 0.000087751 -0.000169334 17 8 -0.000005919 -0.000009267 0.000086000 18 6 0.000000328 -0.000165478 -0.000037149 19 8 0.000012703 -0.000008259 0.000034177 20 6 -0.000323912 0.000464771 0.000401993 21 1 0.000131293 0.000045169 -0.000118545 22 6 -0.000043355 -0.000573467 0.000051543 23 1 0.000043207 -0.000067524 -0.000022090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865653 RMS 0.000216670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000631049 RMS 0.000097033 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 16 17 26 28 29 30 35 36 37 38 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.05632 0.00029 0.00303 0.00639 0.00703 Eigenvalues --- 0.00889 0.01162 0.01416 0.01593 0.01753 Eigenvalues --- 0.01873 0.02030 0.02547 0.02705 0.02960 Eigenvalues --- 0.02971 0.02999 0.03287 0.03601 0.03720 Eigenvalues --- 0.03759 0.03825 0.04292 0.06026 0.06226 Eigenvalues --- 0.06374 0.06905 0.07227 0.07316 0.07400 Eigenvalues --- 0.08413 0.10159 0.10346 0.10771 0.10910 Eigenvalues --- 0.11444 0.12013 0.15139 0.16346 0.22009 Eigenvalues --- 0.25958 0.25982 0.26563 0.29070 0.30636 Eigenvalues --- 0.30882 0.31813 0.31939 0.32131 0.32251 Eigenvalues --- 0.32332 0.33720 0.36502 0.37086 0.39698 Eigenvalues --- 0.40464 0.40956 0.42538 0.48415 0.52153 Eigenvalues --- 0.58429 1.10527 1.11376 Eigenvectors required to have negative eigenvalues: R11 R7 R15 R14 D20 1 -0.49907 -0.48194 -0.26555 -0.24690 -0.13636 D90 D32 D33 R17 R26 1 0.13198 0.12862 0.12570 -0.11835 0.11797 RFO step: Lambda0=1.273795920D-06 Lambda=-2.51562811D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01882109 RMS(Int)= 0.00017366 Iteration 2 RMS(Cart)= 0.00021512 RMS(Int)= 0.00006983 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81726 -0.00027 0.00000 -0.00143 -0.00143 2.81583 R2 2.87757 -0.00003 0.00000 0.00077 0.00080 2.87837 R3 2.12102 0.00001 0.00000 0.00034 0.00034 2.12136 R4 2.12810 0.00001 0.00000 -0.00017 -0.00017 2.12792 R5 2.08253 0.00017 0.00000 0.00185 0.00194 2.08447 R6 2.63227 0.00034 0.00000 0.00059 0.00063 2.63290 R7 4.08748 -0.00017 0.00000 -0.00281 -0.00293 4.08455 R8 2.81646 0.00007 0.00000 0.00048 0.00051 2.81697 R9 2.08326 0.00000 0.00000 -0.00064 -0.00055 2.08271 R10 2.63369 -0.00030 0.00000 -0.00249 -0.00246 2.63122 R11 4.08112 -0.00014 0.00000 0.01130 0.01117 4.09229 R12 2.12103 0.00001 0.00000 -0.00020 -0.00020 2.12083 R13 2.12809 0.00002 0.00000 0.00021 0.00021 2.12831 R14 4.83394 -0.00005 0.00000 0.00755 0.00760 4.84154 R15 4.84030 -0.00003 0.00000 -0.00099 -0.00095 4.83936 R16 2.07993 -0.00010 0.00000 -0.00022 -0.00022 2.07971 R17 2.64109 -0.00063 0.00000 -0.00140 -0.00133 2.63976 R18 2.07983 0.00005 0.00000 0.00014 0.00014 2.07997 R19 2.66267 -0.00012 0.00000 -0.00020 -0.00019 2.66248 R20 2.66255 -0.00019 0.00000 0.00011 0.00013 2.66268 R21 2.30655 0.00001 0.00000 0.00001 0.00001 2.30655 R22 2.81397 -0.00012 0.00000 0.00050 0.00049 2.81446 R23 2.30652 0.00000 0.00000 0.00015 0.00015 2.30667 R24 2.81448 -0.00005 0.00000 -0.00078 -0.00078 2.81370 R25 2.06517 -0.00001 0.00000 0.00052 0.00052 2.06569 R26 2.66340 -0.00057 0.00000 -0.00450 -0.00462 2.65878 R27 2.06559 -0.00004 0.00000 -0.00049 -0.00049 2.06510 A1 1.98229 -0.00012 0.00000 -0.00061 -0.00073 1.98156 A2 1.92195 -0.00002 0.00000 -0.00218 -0.00215 1.91980 A3 1.87476 0.00007 0.00000 0.00283 0.00287 1.87764 A4 1.91866 0.00009 0.00000 0.00077 0.00077 1.91943 A5 1.90389 0.00000 0.00000 -0.00037 -0.00030 1.90359 A6 1.85754 -0.00002 0.00000 -0.00037 -0.00039 1.85715 A7 2.03024 -0.00014 0.00000 -0.00453 -0.00452 2.02571 A8 2.09194 0.00011 0.00000 0.00545 0.00541 2.09735 A9 1.65494 -0.00001 0.00000 -0.00019 -0.00026 1.65468 A10 2.09395 0.00001 0.00000 -0.00039 -0.00035 2.09360 A11 1.68840 0.00002 0.00000 -0.00138 -0.00142 1.68698 A12 2.02702 0.00009 0.00000 0.00626 0.00629 2.03331 A13 2.09268 0.00002 0.00000 -0.00207 -0.00211 2.09057 A14 1.65892 -0.00009 0.00000 -0.00537 -0.00541 1.65351 A15 2.09550 -0.00011 0.00000 -0.00316 -0.00314 2.09236 A16 1.68743 0.00004 0.00000 0.00393 0.00387 1.69130 A17 1.98210 -0.00004 0.00000 -0.00062 -0.00071 1.98139 A18 1.91957 0.00000 0.00000 -0.00071 -0.00073 1.91884 A19 1.90305 0.00003 0.00000 0.00106 0.00113 1.90419 A20 1.92111 0.00002 0.00000 0.00203 0.00207 1.92318 A21 1.87544 0.00000 0.00000 -0.00166 -0.00164 1.87380 A22 1.85783 0.00000 0.00000 -0.00010 -0.00011 1.85772 A23 2.10728 -0.00003 0.00000 0.00047 0.00049 2.10777 A24 2.06208 0.00017 0.00000 0.00237 0.00232 2.06440 A25 2.10133 -0.00014 0.00000 -0.00337 -0.00336 2.09797 A26 2.06428 -0.00014 0.00000 -0.00258 -0.00261 2.06168 A27 2.10741 0.00001 0.00000 -0.00092 -0.00091 2.10651 A28 2.09883 0.00013 0.00000 0.00307 0.00308 2.10191 A29 1.88466 -0.00017 0.00000 -0.00088 -0.00089 1.88378 A30 2.02838 -0.00006 0.00000 -0.00005 -0.00003 2.02835 A31 1.90272 0.00008 0.00000 0.00010 0.00007 1.90279 A32 2.35203 -0.00002 0.00000 -0.00003 -0.00002 2.35201 A33 2.02851 -0.00005 0.00000 -0.00019 -0.00019 2.02833 A34 1.90279 0.00006 0.00000 -0.00036 -0.00037 1.90242 A35 2.35184 0.00000 0.00000 0.00057 0.00057 2.35240 A36 1.74434 0.00000 0.00000 0.01107 0.01112 1.75546 A37 1.54599 0.00002 0.00000 -0.00072 -0.00065 1.54534 A38 1.87750 -0.00001 0.00000 -0.00313 -0.00330 1.87420 A39 1.56510 -0.00003 0.00000 0.01938 0.01947 1.58457 A40 1.29162 -0.00002 0.00000 -0.01081 -0.01069 1.28093 A41 2.31746 0.00004 0.00000 -0.00232 -0.00269 2.31477 A42 2.10481 -0.00007 0.00000 -0.00404 -0.00408 2.10073 A43 1.86748 0.00001 0.00000 -0.00016 -0.00013 1.86736 A44 2.20129 0.00006 0.00000 0.00091 0.00092 2.20221 A45 1.74983 -0.00004 0.00000 -0.01690 -0.01682 1.73301 A46 1.87769 0.00004 0.00000 0.00309 0.00291 1.88060 A47 1.54621 0.00000 0.00000 0.00366 0.00370 1.54991 A48 1.57472 -0.00009 0.00000 -0.02580 -0.02570 1.54902 A49 2.31858 0.00004 0.00000 0.00219 0.00174 2.32032 A50 1.28625 0.00005 0.00000 0.01381 0.01391 1.30016 A51 1.86705 0.00003 0.00000 0.00134 0.00134 1.86839 A52 2.10262 -0.00001 0.00000 0.00149 0.00144 2.10406 A53 2.20111 -0.00002 0.00000 0.00147 0.00149 2.20260 D1 -2.96343 -0.00003 0.00000 -0.01951 -0.01944 -2.98287 D2 0.56326 0.00001 0.00000 -0.02078 -0.02077 0.54249 D3 -1.19279 -0.00004 0.00000 -0.02010 -0.02000 -1.21278 D4 -0.80309 -0.00001 0.00000 -0.02062 -0.02061 -0.82370 D5 2.72360 0.00002 0.00000 -0.02189 -0.02194 2.70166 D6 0.96755 -0.00002 0.00000 -0.02121 -0.02117 0.94639 D7 1.21286 -0.00001 0.00000 -0.02063 -0.02060 1.19225 D8 -1.54364 0.00003 0.00000 -0.02190 -0.02193 -1.56557 D9 2.98350 -0.00001 0.00000 -0.02122 -0.02116 2.96234 D10 -0.00069 -0.00001 0.00000 0.02702 0.02700 0.02631 D11 2.16090 -0.00002 0.00000 0.02869 0.02864 2.18954 D12 -2.09126 -0.00001 0.00000 0.02877 0.02874 -2.06252 D13 -2.16282 0.00003 0.00000 0.02973 0.02976 -2.13306 D14 -0.00123 0.00002 0.00000 0.03140 0.03140 0.03017 D15 2.02979 0.00004 0.00000 0.03149 0.03150 2.06130 D16 2.08973 0.00000 0.00000 0.02995 0.02996 2.11969 D17 -2.03187 -0.00001 0.00000 0.03162 0.03160 -2.00026 D18 -0.00084 0.00000 0.00000 0.03171 0.03171 0.03087 D19 -0.58781 -0.00006 0.00000 0.00284 0.00285 -0.58497 D20 2.72366 -0.00006 0.00000 0.00537 0.00542 2.72907 D21 2.95298 0.00001 0.00000 0.00237 0.00232 2.95530 D22 -0.01873 0.00001 0.00000 0.00491 0.00489 -0.01385 D23 1.14916 -0.00003 0.00000 0.00296 0.00285 1.15201 D24 -1.82256 -0.00003 0.00000 0.00550 0.00542 -1.81714 D25 3.05820 0.00017 0.00000 -0.01966 -0.01971 3.03849 D26 -1.11601 0.00010 0.00000 -0.02307 -0.02312 -1.13914 D27 1.11177 0.00017 0.00000 -0.02304 -0.02308 1.08869 D28 0.94864 0.00006 0.00000 -0.02496 -0.02495 0.92369 D29 3.05761 -0.00001 0.00000 -0.02837 -0.02836 3.02925 D30 -0.99779 0.00005 0.00000 -0.02833 -0.02832 -1.02611 D31 2.96565 0.00004 0.00000 -0.01974 -0.01982 2.94583 D32 0.80490 0.00006 0.00000 -0.01992 -0.01994 0.78496 D33 -1.21134 0.00005 0.00000 -0.01994 -0.01998 -1.23132 D34 -0.56326 0.00002 0.00000 -0.01759 -0.01762 -0.58087 D35 -2.72401 0.00004 0.00000 -0.01777 -0.01773 -2.74174 D36 1.54294 0.00003 0.00000 -0.01779 -0.01777 1.52517 D37 1.19419 0.00001 0.00000 -0.01664 -0.01675 1.17745 D38 -0.96656 0.00003 0.00000 -0.01681 -0.01686 -0.98342 D39 -2.98280 0.00003 0.00000 -0.01684 -0.01690 -2.99970 D40 -2.72032 -0.00005 0.00000 -0.00417 -0.00421 -2.72452 D41 0.58979 -0.00001 0.00000 -0.00024 -0.00024 0.58955 D42 0.01871 -0.00003 0.00000 0.00016 0.00017 0.01889 D43 -2.95437 0.00001 0.00000 0.00409 0.00414 -2.95023 D44 1.82165 0.00003 0.00000 0.00022 0.00027 1.82193 D45 -1.15143 0.00007 0.00000 0.00415 0.00424 -1.14719 D46 -3.04813 -0.00007 0.00000 -0.02214 -0.02212 -3.07026 D47 -1.09987 -0.00004 0.00000 -0.02666 -0.02665 -1.12652 D48 1.12785 -0.00005 0.00000 -0.02304 -0.02300 1.10485 D49 -0.93723 -0.00006 0.00000 -0.02460 -0.02464 -0.96187 D50 1.01104 -0.00003 0.00000 -0.02912 -0.02917 0.98186 D51 -3.04443 -0.00004 0.00000 -0.02549 -0.02552 -3.06995 D52 -0.00126 -0.00001 0.00000 0.00676 0.00677 0.00550 D53 2.97132 -0.00002 0.00000 0.00384 0.00380 2.97512 D54 -2.97494 0.00002 0.00000 0.01029 0.01033 -2.96461 D55 -0.00236 0.00001 0.00000 0.00737 0.00737 0.00501 D56 3.12122 0.00002 0.00000 0.00483 0.00492 3.12614 D57 -0.01118 0.00000 0.00000 0.00338 0.00344 -0.00774 D58 -3.12250 0.00000 0.00000 -0.00281 -0.00290 -3.12540 D59 0.01054 0.00000 0.00000 -0.00125 -0.00131 0.00922 D60 -1.94670 0.00001 0.00000 -0.00527 -0.00517 -1.95187 D61 -2.35061 -0.00003 0.00000 -0.01001 -0.00989 -2.36051 D62 2.69121 0.00000 0.00000 -0.01023 -0.01020 2.68101 D63 0.00755 0.00000 0.00000 -0.00430 -0.00434 0.00321 D64 1.20651 -0.00002 0.00000 -0.00710 -0.00703 1.19947 D65 0.80259 -0.00005 0.00000 -0.01184 -0.01176 0.79083 D66 -0.43877 -0.00003 0.00000 -0.01207 -0.01207 -0.45083 D67 -3.12243 -0.00003 0.00000 -0.00613 -0.00621 -3.12864 D68 1.95071 0.00004 0.00000 -0.00447 -0.00456 1.94615 D69 2.35760 0.00001 0.00000 -0.00998 -0.01006 2.34754 D70 -0.00580 0.00000 0.00000 -0.00146 -0.00143 -0.00723 D71 -2.68410 0.00001 0.00000 -0.01003 -0.01004 -2.69415 D72 -1.20169 0.00004 0.00000 -0.00250 -0.00257 -1.20426 D73 -0.79479 0.00001 0.00000 -0.00801 -0.00807 -0.80287 D74 3.12498 0.00000 0.00000 0.00051 0.00057 3.12555 D75 0.44668 0.00001 0.00000 -0.00806 -0.00805 0.43863 D76 -0.00711 0.00001 0.00000 0.03175 0.03173 0.02462 D77 -0.00360 0.00008 0.00000 0.05023 0.05023 0.04662 D78 1.86005 0.00000 0.00000 0.01453 0.01453 1.87457 D79 -1.77855 -0.00001 0.00000 0.02372 0.02375 -1.75479 D80 -0.01903 0.00000 0.00000 0.04782 0.04780 0.02878 D81 -0.01552 0.00006 0.00000 0.06630 0.06630 0.05078 D82 1.84813 -0.00002 0.00000 0.03060 0.03060 1.87873 D83 -1.79046 -0.00003 0.00000 0.03979 0.03982 -1.75063 D84 -1.86819 0.00002 0.00000 0.02063 0.02062 -1.84758 D85 -1.86468 0.00008 0.00000 0.03912 0.03911 -1.82557 D86 -0.00103 0.00000 0.00000 0.00341 0.00341 0.00238 D87 2.64356 -0.00001 0.00000 0.01260 0.01264 2.65620 D88 1.76396 0.00006 0.00000 0.02870 0.02864 1.79259 D89 1.76747 0.00013 0.00000 0.04718 0.04713 1.81460 D90 -2.65207 0.00005 0.00000 0.01147 0.01143 -2.64063 D91 -0.00748 0.00004 0.00000 0.02066 0.02066 0.01318 Item Value Threshold Converged? Maximum Force 0.000631 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.066814 0.001800 NO RMS Displacement 0.018831 0.001200 NO Predicted change in Energy=-1.250952D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.329660 -0.751907 0.095228 2 6 0 0.074123 -0.862967 0.582439 3 6 0 -0.890416 1.672851 0.626619 4 6 0 -1.877996 0.668473 0.138741 5 1 0 -1.407773 -1.161373 -0.947082 6 1 0 -1.968634 -1.412983 0.745364 7 1 0 -2.260819 0.962199 -0.874529 8 1 0 -2.762401 0.700945 0.835317 9 1 0 -1.163688 2.733001 0.499833 10 1 0 0.565894 -1.837796 0.425603 11 6 0 0.048980 1.308736 1.587705 12 1 0 0.511908 2.066447 2.237894 13 6 0 0.543730 0.002528 1.568131 14 1 0 1.395773 -0.280474 2.204846 15 8 0 2.665633 1.628479 -0.403211 16 6 0 2.355269 0.279838 -0.667603 17 8 0 3.261293 -0.522785 -0.510367 18 6 0 1.512437 2.397015 -0.657880 19 8 0 1.619794 3.601574 -0.492169 20 6 0 0.933638 0.184912 -1.101324 21 1 0 0.605687 -0.636221 -1.744049 22 6 0 0.413126 1.492030 -1.093171 23 1 0 -0.399746 1.866957 -1.719980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490072 0.000000 3 C 2.520865 2.713422 0.000000 4 C 1.523169 2.520504 1.490676 0.000000 5 H 1.122575 2.150464 3.282837 2.179096 0.000000 6 H 1.126049 2.121772 3.270937 2.169946 1.800624 7 H 2.178450 3.302413 2.153248 1.122294 2.289652 8 H 2.170543 3.248943 2.119548 1.126252 2.912077 9 H 3.512240 3.803943 1.102120 2.214249 4.161645 10 H 2.209395 1.103054 3.806033 3.512303 2.497434 11 C 2.893853 2.393216 1.392383 2.494528 3.827364 12 H 3.990678 3.393177 2.172012 3.474538 4.924233 13 C 2.499641 1.393270 2.394410 2.889878 3.389591 14 H 3.478610 2.172157 3.396018 3.985832 4.309351 15 O 4.677290 3.727564 3.702432 4.675457 4.967062 16 C 3.901936 2.841168 3.761644 4.326865 4.039268 17 O 4.636388 3.386444 4.832209 5.315330 4.732726 18 C 4.308177 3.772879 2.819229 3.888123 4.612309 19 O 5.291229 4.845204 3.357500 4.608217 5.662047 20 C 2.726148 2.161452 2.920089 3.110769 2.705269 21 H 2.672431 2.397190 3.631831 3.378728 2.228220 22 C 3.079747 2.910086 2.165547 2.728570 3.221422 23 H 3.319362 3.602522 2.405194 2.660157 3.283941 6 7 8 9 10 6 H 0.000000 7 H 2.889795 0.000000 8 H 2.259834 1.800947 0.000000 9 H 4.230532 2.495657 2.607236 0.000000 10 H 2.589699 4.185764 4.206022 4.887652 0.000000 11 C 3.491140 3.393796 2.973106 2.163922 3.393868 12 H 4.526275 4.312140 3.814828 2.504550 4.304698 13 C 2.998764 3.840969 3.457644 3.392936 2.166253 14 H 3.838216 4.939378 4.486558 4.305687 2.505925 15 O 5.660931 4.993596 5.644274 4.086461 4.136532 16 C 4.853684 4.670835 5.350387 4.445669 2.980157 17 O 5.451738 5.729879 6.292318 5.585795 3.141731 18 C 5.348180 4.042659 4.835341 2.935104 4.472527 19 O 6.289204 4.708679 5.420285 3.079977 5.616027 20 C 3.792981 3.295477 4.204471 3.668138 2.560877 21 H 3.664377 3.395271 4.448051 4.417844 2.480475 22 C 4.182354 2.734685 3.798532 2.562033 3.663025 23 H 4.392873 2.235390 3.670322 2.502241 4.388756 11 12 13 14 15 11 C 0.000000 12 H 1.100534 0.000000 13 C 1.396903 2.170105 0.000000 14 H 2.172626 2.508057 1.100670 0.000000 15 O 3.303461 3.435955 3.321502 3.472551 0.000000 16 C 3.385855 3.877095 2.890861 3.079861 1.408922 17 O 4.251509 4.670779 3.461395 3.303220 2.234777 18 C 2.892872 3.081532 3.409851 3.921448 1.409030 19 O 3.471374 3.322239 4.284376 4.732269 2.234905 20 C 3.045731 3.855957 2.703938 3.370596 2.360308 21 H 3.897866 4.813426 3.373777 4.042841 3.342168 22 C 2.711696 3.381672 3.052573 3.870954 2.359757 23 H 3.384338 4.066408 3.895884 4.820748 3.344742 16 17 18 19 20 16 C 0.000000 17 O 1.220576 0.000000 18 C 2.278793 3.406683 0.000000 19 O 3.406704 4.439053 1.220635 0.000000 20 C 1.489349 2.503606 2.329174 3.537719 0.000000 21 H 2.249208 2.930373 3.347010 4.533709 1.093118 22 C 2.328613 3.537117 1.488947 2.503483 1.406967 23 H 3.349112 4.536214 2.250658 2.931716 2.233813 21 22 23 21 H 0.000000 22 C 2.233869 0.000000 23 H 2.697660 1.092803 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 -2.399177 -0.748938 -0.534372 2 6 0 -1.311164 -1.361794 0.278616 3 6 0 -1.294933 1.351312 0.316722 4 6 0 -2.402376 0.773769 -0.496992 5 1 0 -2.332612 -1.106332 -1.596452 6 1 0 -3.379787 -1.128855 -0.131814 7 1 0 -2.369213 1.182374 -1.541734 8 1 0 -3.371333 1.129345 -0.046290 9 1 0 -1.132518 2.437581 0.225565 10 1 0 -1.171291 -2.449475 0.159816 11 6 0 -0.839915 0.674105 1.445030 12 1 0 -0.333322 1.213847 2.259412 13 6 0 -0.851004 -0.722650 1.427941 14 1 0 -0.358364 -1.293906 2.229470 15 8 0 2.154431 0.009604 0.218169 16 6 0 1.472646 -1.134338 -0.241862 17 8 0 1.959885 -2.211245 0.062566 18 6 0 1.459872 1.144416 -0.245678 19 8 0 1.935537 2.227734 0.054512 20 6 0 0.281710 -0.706563 -1.027254 21 1 0 -0.128229 -1.354519 -1.806361 22 6 0 0.273102 0.700378 -1.027579 23 1 0 -0.154729 1.343005 -1.801019 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577013 0.8586275 0.6514417 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6748867009 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.514812519183E-01 A.U. after 18 cycles Convg = 0.8883D-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 -0.000284845 0.000365273 0.000033683 2 6 0.000648975 -0.000877145 0.000657061 3 6 -0.000452082 -0.000271555 -0.000058207 4 6 -0.000047119 0.000162736 0.000014287 5 1 -0.000103274 0.000037229 0.000007787 6 1 0.000075489 0.000031402 0.000070345 7 1 0.000093379 0.000056066 -0.000004322 8 1 -0.000009184 -0.000056091 -0.000060704 9 1 -0.000295086 0.000022040 -0.000187392 10 1 -0.000007469 0.000380293 0.000114758 11 6 0.000418868 0.000631245 0.000367833 12 1 -0.000087776 0.000187472 0.000136558 13 6 -0.000178234 -0.001034056 -0.000851558 14 1 -0.000103176 0.000073464 0.000049172 15 8 0.000004559 -0.000073799 -0.000017640 16 6 0.000398494 -0.000161921 0.000300853 17 8 -0.000055625 0.000053064 -0.000070802 18 6 0.000112955 0.000265607 0.000077503 19 8 -0.000018252 -0.000068736 -0.000049193 20 6 0.000233605 -0.000944663 -0.000620758 21 1 -0.000115256 -0.000056306 0.000111388 22 6 -0.000117198 0.001276052 -0.000125342 23 1 -0.000111749 0.000002329 0.000104689 ------------------------------------------------------------------- Cartesian Forces: Max 0.001276052 RMS 0.000351358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001061462 RMS 0.000151068 Search for a saddle point. Step number 45 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 16 26 28 30 31 35 36 37 38 40 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.05636 0.00084 0.00300 0.00623 0.00695 Eigenvalues --- 0.00889 0.01166 0.01455 0.01569 0.01768 Eigenvalues --- 0.01892 0.02034 0.02545 0.02709 0.02955 Eigenvalues --- 0.02972 0.02996 0.03282 0.03599 0.03724 Eigenvalues --- 0.03759 0.03819 0.04298 0.06024 0.06259 Eigenvalues --- 0.06368 0.06904 0.07226 0.07318 0.07402 Eigenvalues --- 0.08410 0.10172 0.10372 0.10769 0.10904 Eigenvalues --- 0.11463 0.12012 0.15141 0.16339 0.22013 Eigenvalues --- 0.25959 0.25994 0.26584 0.29072 0.30640 Eigenvalues --- 0.30883 0.31811 0.31944 0.32130 0.32251 Eigenvalues --- 0.32332 0.33734 0.36522 0.37090 0.39702 Eigenvalues --- 0.40464 0.40965 0.42587 0.48506 0.52273 Eigenvalues --- 0.58482 1.10527 1.11377 Eigenvectors required to have negative eigenvalues: R11 R7 R15 R14 D20 1 -0.50287 -0.48066 -0.26394 -0.25049 -0.13100 D32 D90 D33 R17 R26 1 0.13004 0.12895 0.12704 -0.11844 0.11752 RFO step: Lambda0=1.346484291D-06 Lambda=-4.74360022D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01535937 RMS(Int)= 0.00011749 Iteration 2 RMS(Cart)= 0.00014642 RMS(Int)= 0.00004248 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81583 0.00040 0.00000 0.00086 0.00086 2.81669 R2 2.87837 0.00010 0.00000 -0.00038 -0.00037 2.87800 R3 2.12136 -0.00001 0.00000 -0.00028 -0.00028 2.12108 R4 2.12792 -0.00002 0.00000 0.00013 0.00013 2.12805 R5 2.08447 -0.00032 0.00000 -0.00126 -0.00121 2.08326 R6 2.63290 -0.00055 0.00000 -0.00032 -0.00029 2.63261 R7 4.08455 0.00022 0.00000 0.00185 0.00178 4.08633 R8 2.81697 -0.00014 0.00000 -0.00031 -0.00030 2.81667 R9 2.08271 0.00011 0.00000 0.00039 0.00045 2.08315 R10 2.63122 0.00040 0.00000 0.00130 0.00132 2.63255 R11 4.09229 0.00014 0.00000 -0.00599 -0.00606 4.08623 R12 2.12083 -0.00001 0.00000 0.00025 0.00025 2.12108 R13 2.12831 -0.00003 0.00000 -0.00024 -0.00024 2.12807 R14 4.84154 0.00005 0.00000 -0.00254 -0.00252 4.83902 R15 4.83936 0.00001 0.00000 -0.00021 -0.00019 4.83916 R16 2.07971 0.00017 0.00000 0.00015 0.00015 2.07986 R17 2.63976 0.00079 0.00000 0.00061 0.00065 2.64042 R18 2.07997 -0.00007 0.00000 -0.00009 -0.00009 2.07988 R19 2.66248 0.00015 0.00000 0.00009 0.00010 2.66258 R20 2.66268 0.00026 0.00000 -0.00014 -0.00013 2.66255 R21 2.30655 -0.00009 0.00000 -0.00001 -0.00001 2.30655 R22 2.81446 0.00026 0.00000 -0.00027 -0.00027 2.81419 R23 2.30667 -0.00008 0.00000 -0.00012 -0.00012 2.30655 R24 2.81370 0.00014 0.00000 0.00053 0.00053 2.81423 R25 2.06569 0.00001 0.00000 -0.00034 -0.00034 2.06535 R26 2.65878 0.00106 0.00000 0.00282 0.00275 2.66153 R27 2.06510 0.00002 0.00000 0.00026 0.00026 2.06535 A1 1.98156 0.00018 0.00000 0.00048 0.00037 1.98193 A2 1.91980 0.00000 0.00000 0.00144 0.00147 1.92127 A3 1.87764 -0.00009 0.00000 -0.00216 -0.00213 1.87551 A4 1.91943 -0.00012 0.00000 -0.00046 -0.00045 1.91899 A5 1.90359 -0.00003 0.00000 0.00011 0.00016 1.90375 A6 1.85715 0.00004 0.00000 0.00056 0.00054 1.85769 A7 2.02571 0.00024 0.00000 0.00312 0.00313 2.02884 A8 2.09735 -0.00022 0.00000 -0.00421 -0.00424 2.09311 A9 1.65468 -0.00006 0.00000 0.00072 0.00068 1.65536 A10 2.09360 0.00000 0.00000 0.00037 0.00040 2.09399 A11 1.68698 0.00001 0.00000 0.00173 0.00172 1.68870 A12 2.03331 -0.00013 0.00000 -0.00413 -0.00411 2.02919 A13 2.09057 -0.00003 0.00000 0.00245 0.00242 2.09299 A14 1.65351 0.00007 0.00000 0.00183 0.00180 1.65531 A15 2.09236 0.00016 0.00000 0.00141 0.00143 2.09379 A16 1.69130 0.00000 0.00000 -0.00259 -0.00262 1.68869 A17 1.98139 0.00006 0.00000 0.00065 0.00055 1.98195 A18 1.91884 0.00003 0.00000 0.00004 0.00004 1.91888 A19 1.90419 -0.00007 0.00000 -0.00044 -0.00039 1.90380 A20 1.92318 -0.00006 0.00000 -0.00175 -0.00172 1.92146 A21 1.87380 0.00001 0.00000 0.00156 0.00158 1.87538 A22 1.85772 0.00002 0.00000 -0.00004 -0.00005 1.85767 A23 2.10777 0.00000 0.00000 -0.00062 -0.00060 2.10717 A24 2.06440 -0.00024 0.00000 -0.00105 -0.00108 2.06332 A25 2.09797 0.00026 0.00000 0.00203 0.00204 2.10001 A26 2.06168 0.00028 0.00000 0.00140 0.00137 2.06305 A27 2.10651 -0.00005 0.00000 0.00063 0.00064 2.10715 A28 2.10191 -0.00023 0.00000 -0.00161 -0.00160 2.10030 A29 1.88378 0.00030 0.00000 0.00054 0.00054 1.88431 A30 2.02835 0.00007 0.00000 0.00001 0.00002 2.02836 A31 1.90279 -0.00011 0.00000 -0.00005 -0.00007 1.90272 A32 2.35201 0.00004 0.00000 0.00004 0.00005 2.35206 A33 2.02833 0.00005 0.00000 0.00007 0.00007 2.02840 A34 1.90242 -0.00004 0.00000 0.00029 0.00027 1.90270 A35 2.35240 0.00000 0.00000 -0.00036 -0.00036 2.35205 A36 1.75546 -0.00001 0.00000 -0.00975 -0.00971 1.74575 A37 1.54534 -0.00002 0.00000 0.00148 0.00152 1.54686 A38 1.87420 0.00000 0.00000 0.00338 0.00327 1.87747 A39 1.58457 0.00003 0.00000 -0.01607 -0.01601 1.56857 A40 1.28093 0.00004 0.00000 0.00869 0.00876 1.28969 A41 2.31477 -0.00008 0.00000 0.00324 0.00302 2.31778 A42 2.10073 0.00008 0.00000 0.00250 0.00248 2.10321 A43 1.86736 -0.00003 0.00000 0.00011 0.00014 1.86749 A44 2.20221 -0.00003 0.00000 -0.00050 -0.00049 2.20172 A45 1.73301 0.00010 0.00000 0.01238 0.01243 1.74544 A46 1.88060 -0.00009 0.00000 -0.00284 -0.00295 1.87765 A47 1.54991 -0.00001 0.00000 -0.00293 -0.00290 1.54701 A48 1.54902 0.00018 0.00000 0.01903 0.01910 1.56811 A49 2.32032 -0.00006 0.00000 -0.00212 -0.00237 2.31795 A50 1.30016 -0.00008 0.00000 -0.01027 -0.01021 1.28995 A51 1.86839 -0.00011 0.00000 -0.00089 -0.00088 1.86751 A52 2.10406 0.00009 0.00000 -0.00093 -0.00095 2.10311 A53 2.20260 0.00003 0.00000 -0.00084 -0.00083 2.20177 D1 -2.98287 0.00003 0.00000 0.01810 0.01814 -2.96473 D2 0.54249 -0.00003 0.00000 0.01993 0.01994 0.56243 D3 -1.21278 0.00004 0.00000 0.01828 0.01834 -1.19445 D4 -0.82370 0.00001 0.00000 0.01895 0.01896 -0.80474 D5 2.70166 -0.00005 0.00000 0.02078 0.02075 2.72241 D6 0.94639 0.00002 0.00000 0.01913 0.01915 0.96554 D7 1.19225 0.00001 0.00000 0.01917 0.01919 1.21145 D8 -1.56557 -0.00004 0.00000 0.02100 0.02099 -1.54458 D9 2.96234 0.00002 0.00000 0.01935 0.01939 2.98173 D10 0.02631 -0.00002 0.00000 -0.02628 -0.02629 0.00001 D11 2.18954 -0.00003 0.00000 -0.02809 -0.02812 2.16142 D12 -2.06252 -0.00003 0.00000 -0.02837 -0.02838 -2.09090 D13 -2.13306 -0.00006 0.00000 -0.02817 -0.02815 -2.16121 D14 0.03017 -0.00007 0.00000 -0.02997 -0.02997 0.00020 D15 2.06130 -0.00007 0.00000 -0.03025 -0.03024 2.03106 D16 2.11969 -0.00003 0.00000 -0.02864 -0.02864 2.09105 D17 -2.00026 -0.00004 0.00000 -0.03045 -0.03046 -2.03072 D18 0.03087 -0.00004 0.00000 -0.03073 -0.03073 0.00014 D19 -0.58497 0.00010 0.00000 -0.00299 -0.00298 -0.58795 D20 2.72907 0.00006 0.00000 -0.00554 -0.00551 2.72356 D21 2.95530 -0.00001 0.00000 -0.00164 -0.00166 2.95363 D22 -0.01385 -0.00005 0.00000 -0.00419 -0.00420 -0.01804 D23 1.15201 -0.00001 0.00000 -0.00199 -0.00206 1.14995 D24 -1.81714 -0.00005 0.00000 -0.00454 -0.00459 -1.82173 D25 3.03849 -0.00025 0.00000 0.01523 0.01519 3.05369 D26 -1.13914 -0.00018 0.00000 0.01729 0.01725 -1.12189 D27 1.08869 -0.00022 0.00000 0.01802 0.01799 1.10668 D28 0.92369 -0.00002 0.00000 0.01909 0.01910 0.94279 D29 3.02925 0.00006 0.00000 0.02115 0.02116 3.05040 D30 -1.02611 0.00002 0.00000 0.02188 0.02189 -1.00421 D31 2.94583 0.00000 0.00000 0.01894 0.01890 2.96472 D32 0.78496 -0.00003 0.00000 0.01977 0.01976 0.80472 D33 -1.23132 -0.00004 0.00000 0.01987 0.01985 -1.21147 D34 -0.58087 0.00003 0.00000 0.01847 0.01846 -0.56241 D35 -2.74174 0.00000 0.00000 0.01930 0.01933 -2.72241 D36 1.52517 -0.00001 0.00000 0.01940 0.01941 1.54458 D37 1.17745 0.00007 0.00000 0.01702 0.01695 1.19440 D38 -0.98342 0.00004 0.00000 0.01784 0.01782 -0.96561 D39 -2.99970 0.00004 0.00000 0.01794 0.01790 -2.98180 D40 -2.72452 0.00009 0.00000 0.00105 0.00103 -2.72350 D41 0.58955 -0.00001 0.00000 -0.00151 -0.00151 0.58804 D42 0.01889 0.00006 0.00000 -0.00064 -0.00063 0.01826 D43 -2.95023 -0.00005 0.00000 -0.00320 -0.00317 -2.95340 D44 1.82193 0.00001 0.00000 -0.00007 -0.00004 1.82189 D45 -1.14719 -0.00009 0.00000 -0.00263 -0.00258 -1.14977 D46 -3.07026 0.00013 0.00000 0.01647 0.01649 -3.05377 D47 -1.12652 0.00002 0.00000 0.01969 0.01971 -1.10681 D48 1.10485 0.00003 0.00000 0.01702 0.01706 1.12191 D49 -0.96187 0.00011 0.00000 0.01889 0.01886 -0.94301 D50 0.98186 0.00000 0.00000 0.02211 0.02208 1.00394 D51 -3.06995 0.00001 0.00000 0.01944 0.01943 -3.05052 D52 0.00550 0.00003 0.00000 -0.00559 -0.00558 -0.00008 D53 2.97512 0.00009 0.00000 -0.00281 -0.00283 2.97229 D54 -2.96461 -0.00005 0.00000 -0.00786 -0.00784 -2.97246 D55 0.00501 0.00001 0.00000 -0.00509 -0.00509 -0.00009 D56 3.12614 0.00001 0.00000 -0.00166 -0.00161 3.12453 D57 -0.00774 0.00004 0.00000 -0.00126 -0.00123 -0.00897 D58 -3.12540 -0.00003 0.00000 0.00061 0.00056 -3.12483 D59 0.00922 -0.00002 0.00000 -0.00034 -0.00038 0.00884 D60 -1.95187 -0.00002 0.00000 0.00267 0.00273 -1.94914 D61 -2.36051 0.00004 0.00000 0.00609 0.00615 -2.35436 D62 2.68101 -0.00001 0.00000 0.00622 0.00623 2.68725 D63 0.00321 -0.00004 0.00000 0.00246 0.00243 0.00564 D64 1.19947 0.00001 0.00000 0.00318 0.00322 1.20269 D65 0.79083 0.00008 0.00000 0.00659 0.00664 0.79747 D66 -0.45083 0.00002 0.00000 0.00673 0.00672 -0.44411 D67 -3.12864 0.00000 0.00000 0.00296 0.00292 -3.12572 D68 1.94615 -0.00009 0.00000 0.00345 0.00339 1.94954 D69 2.34754 -0.00002 0.00000 0.00719 0.00714 2.35468 D70 -0.00723 0.00000 0.00000 0.00190 0.00192 -0.00531 D71 -2.69415 -0.00002 0.00000 0.00727 0.00727 -2.68688 D72 -1.20426 -0.00008 0.00000 0.00224 0.00220 -1.20205 D73 -0.80287 -0.00001 0.00000 0.00599 0.00595 -0.79691 D74 3.12555 0.00001 0.00000 0.00070 0.00073 3.12628 D75 0.43863 -0.00001 0.00000 0.00607 0.00608 0.44471 D76 0.02462 -0.00003 0.00000 -0.02453 -0.02454 0.00008 D77 0.04662 -0.00012 0.00000 -0.03812 -0.03811 0.00852 D78 1.87457 0.00000 0.00000 -0.01212 -0.01211 1.86246 D79 -1.75479 0.00004 0.00000 -0.01792 -0.01789 -1.77268 D80 0.02878 -0.00004 0.00000 -0.03683 -0.03685 -0.00808 D81 0.05078 -0.00013 0.00000 -0.05042 -0.05042 0.00036 D82 1.87873 -0.00001 0.00000 -0.02442 -0.02443 1.85431 D83 -1.75063 0.00003 0.00000 -0.03022 -0.03021 -1.78084 D84 -1.84758 -0.00001 0.00000 -0.01499 -0.01500 -1.86258 D85 -1.82557 -0.00010 0.00000 -0.02857 -0.02857 -1.85414 D86 0.00238 0.00002 0.00000 -0.00257 -0.00257 -0.00019 D87 2.65620 0.00006 0.00000 -0.00838 -0.00836 2.64784 D88 1.79259 -0.00008 0.00000 -0.02008 -0.02012 1.77248 D89 1.81460 -0.00016 0.00000 -0.03367 -0.03368 1.78092 D90 -2.64063 -0.00004 0.00000 -0.00767 -0.00769 -2.64832 D91 0.01318 0.00000 0.00000 -0.01347 -0.01347 -0.00029 Item Value Threshold Converged? Maximum Force 0.001061 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.055679 0.001800 NO RMS Displacement 0.015356 0.001200 NO Predicted change in Energy=-2.378054D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.326449 -0.759204 0.105824 2 6 0 0.081838 -0.860354 0.583496 3 6 0 -0.898189 1.670604 0.623719 4 6 0 -1.876316 0.660862 0.128405 5 1 0 -1.414471 -1.187570 -0.927907 6 1 0 -1.957627 -1.408965 0.774828 7 1 0 -2.241035 0.946498 -0.893960 8 1 0 -2.773187 0.697553 0.808429 9 1 0 -1.182906 2.728118 0.498052 10 1 0 0.581750 -1.830106 0.425433 11 6 0 0.041790 1.312903 1.587655 12 1 0 0.494617 2.073859 2.241298 13 6 0 0.546367 0.010105 1.567003 14 1 0 1.400558 -0.265402 2.204050 15 8 0 2.672360 1.614118 -0.403788 16 6 0 2.348705 0.270914 -0.679945 17 8 0 3.248549 -0.541105 -0.536058 18 6 0 1.525544 2.396028 -0.645864 19 8 0 1.645179 3.597834 -0.469372 20 6 0 0.924127 0.192902 -1.106815 21 1 0 0.581773 -0.620903 -1.751041 22 6 0 0.415504 1.506109 -1.085920 23 1 0 -0.392328 1.894682 -1.711167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490529 0.000000 3 C 2.521029 2.714373 0.000000 4 C 1.522974 2.521026 1.490520 0.000000 5 H 1.122429 2.151825 3.292909 2.178485 0.000000 6 H 1.126118 2.120613 3.260213 2.169944 1.800928 7 H 2.178406 3.292921 2.151956 1.122425 2.288800 8 H 2.169987 3.260190 2.120510 1.126124 2.900804 9 H 3.512245 3.805787 1.102358 2.211562 4.173679 10 H 2.211381 1.102413 3.805852 3.512155 2.495853 11 C 2.891631 2.394366 1.393084 2.496738 3.834204 12 H 3.987828 3.395335 2.172345 3.475946 4.932078 13 C 2.496862 1.393116 2.394532 2.891789 3.391738 14 H 3.476055 2.172369 3.395556 3.988003 4.310909 15 O 4.677909 3.715985 3.715882 4.677861 4.982604 16 C 3.896837 2.831031 3.768421 4.319294 4.043533 17 O 4.624953 3.373926 4.840679 5.305703 4.723899 18 C 4.319073 3.768241 2.830647 3.896531 4.643858 19 O 5.305205 4.840249 3.373097 4.624292 5.698404 20 C 2.728020 2.162394 2.915336 3.096327 2.721535 21 H 2.666156 2.399444 3.616736 3.349245 2.232410 22 C 3.096175 2.915207 2.162340 2.727906 3.260320 23 H 3.349201 3.616702 2.399541 2.666188 3.340442 6 7 8 9 10 6 H 0.000000 7 H 2.900583 0.000000 8 H 2.259134 1.800913 0.000000 9 H 4.218087 2.496298 2.597792 0.000000 10 H 2.597667 4.173541 4.217979 4.888425 0.000000 11 C 3.473747 3.391748 2.984953 2.165630 3.394234 12 H 4.504897 4.310983 3.824379 2.506202 4.306495 13 C 2.985177 3.834420 3.473825 3.394207 2.165828 14 H 3.824633 4.932298 4.505018 4.306493 2.506436 15 O 5.653755 4.982713 5.653631 4.113075 4.113507 16 C 4.845911 4.644129 5.350800 4.460696 2.959439 17 O 5.438371 5.698824 6.293110 5.603125 3.114131 18 C 5.350591 4.043489 4.845501 2.958806 4.460789 19 O 6.292558 4.723613 5.437496 3.112938 5.603044 20 C 3.796191 3.260593 4.194397 3.666403 2.560775 21 H 3.667371 3.340596 4.420970 4.403233 2.489822 22 C 4.194257 2.721619 3.796060 2.560701 3.666355 23 H 4.420906 2.232621 3.667420 2.490035 4.403173 11 12 13 14 15 11 C 0.000000 12 H 1.100615 0.000000 13 C 1.397250 2.171734 0.000000 14 H 2.171920 2.508836 1.100625 0.000000 15 O 3.313076 3.456935 3.313114 3.457006 0.000000 16 C 3.398472 3.901527 2.892270 3.082863 1.408976 17 O 4.269755 4.704879 3.468212 3.316516 2.234833 18 C 2.891936 3.082581 3.398264 3.901390 1.408961 19 O 3.467438 3.315724 4.269194 4.704425 2.234845 20 C 3.048457 3.864238 2.706552 3.376219 2.360174 21 H 3.895906 4.817479 3.377697 4.054569 3.343794 22 C 2.706473 3.376237 3.048468 3.864257 2.360163 23 H 3.377744 4.054719 3.896046 4.817605 3.343691 16 17 18 19 20 16 C 0.000000 17 O 1.220573 0.000000 18 C 2.279225 3.406987 0.000000 19 O 3.407006 4.439151 1.220573 0.000000 20 C 1.489203 2.503491 2.329795 3.538335 0.000000 21 H 2.250474 2.931594 3.348730 4.535554 1.092937 22 C 2.329762 3.538302 1.489226 2.503507 1.408420 23 H 3.348627 4.535408 2.250434 2.931590 2.234804 21 22 23 21 H 0.000000 22 C 2.234773 0.000000 23 H 2.697894 1.092939 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 -2.401721 -0.761821 -0.515590 2 6 0 -1.303236 -1.357297 0.297070 3 6 0 -1.303504 1.357076 0.296681 4 6 0 -2.401870 0.761153 -0.515795 5 1 0 -2.352650 -1.144926 -1.569472 6 1 0 -3.376205 -1.129910 -0.087766 7 1 0 -2.353080 1.143874 -1.569826 8 1 0 -3.376355 1.129224 -0.087942 9 1 0 -1.153358 2.444068 0.191329 10 1 0 -1.153152 -2.444357 0.191767 11 6 0 -0.846074 0.698658 1.435947 12 1 0 -0.348783 1.254552 2.245291 13 6 0 -0.845850 -0.698592 1.436227 14 1 0 -0.348389 -1.254284 2.245618 15 8 0 2.154958 0.000360 0.218301 16 6 0 1.467202 -1.139452 -0.243254 17 8 0 1.949951 -2.219268 0.057991 18 6 0 1.466641 1.139773 -0.243357 19 8 0 1.948634 2.219883 0.058047 20 6 0 0.277472 -0.704402 -1.026198 21 1 0 -0.141871 -1.349309 -1.802573 22 6 0 0.277212 0.704018 -1.026409 23 1 0 -0.142133 1.348585 -1.803067 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578057 0.8581305 0.6509798 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6246765433 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515047384545E-01 A.U. after 14 cycles Convg = 0.5748D-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 0.000005589 0.000020514 0.000008208 2 6 0.000034657 -0.000038384 0.000021160 3 6 0.000021134 -0.000006762 0.000004356 4 6 -0.000010282 -0.000006974 0.000001826 5 1 -0.000000964 0.000008170 -0.000001868 6 1 0.000004042 -0.000001048 0.000000623 7 1 0.000012028 0.000009606 -0.000000212 8 1 -0.000001086 -0.000005699 -0.000002161 9 1 -0.000010661 0.000002745 -0.000005785 10 1 0.000002623 0.000031507 0.000013440 11 6 0.000034253 -0.000016224 -0.000012523 12 1 -0.000007671 0.000013372 0.000013290 13 6 -0.000045970 -0.000010821 -0.000091575 14 1 -0.000013065 0.000003961 0.000011044 15 8 -0.000004492 -0.000005816 0.000011237 16 6 0.000038598 0.000000765 0.000004847 17 8 -0.000008705 0.000004554 -0.000000127 18 6 0.000019740 0.000013954 0.000003916 19 8 0.000001491 -0.000008084 -0.000009262 20 6 -0.000003154 -0.000089126 0.000003222 21 1 -0.000006336 -0.000000193 0.000006210 22 6 -0.000048688 0.000092945 0.000007286 23 1 -0.000013083 -0.000012962 0.000012846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092945 RMS 0.000024404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065908 RMS 0.000010208 Search for a saddle point. Step number 46 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 16 17 26 28 29 30 35 36 37 38 40 41 42 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05569 0.00098 0.00280 0.00640 0.00664 Eigenvalues --- 0.00867 0.01156 0.01431 0.01593 0.01776 Eigenvalues --- 0.01893 0.02019 0.02551 0.02713 0.02932 Eigenvalues --- 0.02985 0.02990 0.03292 0.03601 0.03717 Eigenvalues --- 0.03761 0.03832 0.04299 0.06059 0.06290 Eigenvalues --- 0.06389 0.06908 0.07229 0.07315 0.07425 Eigenvalues --- 0.08420 0.10157 0.10448 0.10789 0.10896 Eigenvalues --- 0.11475 0.12022 0.15142 0.16379 0.22146 Eigenvalues --- 0.25959 0.26023 0.26591 0.29150 0.30649 Eigenvalues --- 0.30892 0.31823 0.31945 0.32134 0.32252 Eigenvalues --- 0.32333 0.33889 0.36577 0.37098 0.39708 Eigenvalues --- 0.40464 0.40973 0.42763 0.48543 0.52502 Eigenvalues --- 0.58857 1.10527 1.11382 Eigenvectors required to have negative eigenvalues: R11 R7 R14 R15 D32 1 -0.50943 -0.47102 -0.26274 -0.25245 0.13062 D20 D90 D33 D40 R26 1 -0.12995 0.12750 0.12734 0.12030 0.12017 RFO step: Lambda0=1.183477743D-08 Lambda=-1.51859991D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022398 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81669 0.00000 0.00000 0.00002 0.00002 2.81671 R2 2.87800 0.00000 0.00000 -0.00001 -0.00001 2.87799 R3 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 R4 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R5 2.08326 -0.00002 0.00000 -0.00014 -0.00014 2.08312 R6 2.63261 -0.00006 0.00000 -0.00016 -0.00016 2.63245 R7 4.08633 -0.00002 0.00000 -0.00006 -0.00006 4.08627 R8 2.81667 0.00000 0.00000 0.00000 0.00000 2.81667 R9 2.08315 0.00001 0.00000 0.00003 0.00003 2.08318 R10 2.63255 -0.00001 0.00000 -0.00010 -0.00010 2.63245 R11 4.08623 -0.00002 0.00000 0.00040 0.00040 4.08663 R12 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 R13 2.12807 0.00000 0.00000 -0.00001 -0.00001 2.12805 R14 4.83902 -0.00001 0.00000 0.00035 0.00035 4.83937 R15 4.83916 -0.00002 0.00000 -0.00009 -0.00009 4.83907 R16 2.07986 0.00001 0.00000 0.00006 0.00006 2.07992 R17 2.64042 0.00000 0.00000 0.00000 0.00000 2.64042 R18 2.07988 0.00000 0.00000 0.00004 0.00004 2.07992 R19 2.66258 0.00000 0.00000 -0.00004 -0.00004 2.66254 R20 2.66255 0.00001 0.00000 0.00000 0.00000 2.66255 R21 2.30655 -0.00001 0.00000 -0.00001 -0.00001 2.30654 R22 2.81419 0.00002 0.00000 0.00006 0.00006 2.81425 R23 2.30655 -0.00001 0.00000 -0.00001 -0.00001 2.30654 R24 2.81423 0.00002 0.00000 -0.00002 -0.00002 2.81421 R25 2.06535 0.00000 0.00000 -0.00002 -0.00002 2.06534 R26 2.66153 0.00007 0.00000 0.00015 0.00015 2.66168 R27 2.06535 0.00000 0.00000 -0.00003 -0.00003 2.06532 A1 1.98193 0.00001 0.00000 0.00010 0.00010 1.98203 A2 1.92127 0.00000 0.00000 0.00003 0.00003 1.92130 A3 1.87551 0.00000 0.00000 -0.00007 -0.00007 1.87544 A4 1.91899 0.00000 0.00000 -0.00013 -0.00013 1.91886 A5 1.90375 -0.00001 0.00000 0.00004 0.00004 1.90378 A6 1.85769 0.00000 0.00000 0.00002 0.00002 1.85772 A7 2.02884 0.00002 0.00000 0.00032 0.00032 2.02917 A8 2.09311 -0.00002 0.00000 -0.00019 -0.00019 2.09292 A9 1.65536 -0.00001 0.00000 -0.00010 -0.00010 1.65526 A10 2.09399 0.00000 0.00000 -0.00008 -0.00008 2.09392 A11 1.68870 0.00000 0.00000 -0.00007 -0.00007 1.68863 A12 2.02919 0.00000 0.00000 -0.00010 -0.00010 2.02909 A13 2.09299 -0.00001 0.00000 0.00000 0.00000 2.09299 A14 1.65531 0.00000 0.00000 -0.00019 -0.00019 1.65512 A15 2.09379 0.00001 0.00000 0.00019 0.00019 2.09398 A16 1.68869 0.00000 0.00000 -0.00004 -0.00004 1.68864 A17 1.98195 0.00000 0.00000 0.00005 0.00005 1.98200 A18 1.91888 0.00001 0.00000 0.00004 0.00004 1.91892 A19 1.90380 -0.00001 0.00000 -0.00005 -0.00005 1.90375 A20 1.92146 -0.00001 0.00000 -0.00018 -0.00018 1.92128 A21 1.87538 0.00000 0.00000 0.00011 0.00011 1.87549 A22 1.85767 0.00000 0.00000 0.00004 0.00004 1.85771 A23 2.10717 0.00000 0.00000 0.00002 0.00002 2.10719 A24 2.06332 -0.00001 0.00000 -0.00007 -0.00007 2.06325 A25 2.10001 0.00001 0.00000 0.00010 0.00010 2.10012 A26 2.06305 0.00003 0.00000 0.00029 0.00029 2.06334 A27 2.10715 -0.00001 0.00000 0.00002 0.00002 2.10716 A28 2.10030 -0.00002 0.00000 -0.00026 -0.00026 2.10004 A29 1.88431 0.00001 0.00000 0.00002 0.00002 1.88434 A30 2.02836 0.00000 0.00000 0.00003 0.00003 2.02840 A31 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A32 2.35206 0.00000 0.00000 -0.00003 -0.00003 2.35203 A33 2.02840 0.00000 0.00000 -0.00002 -0.00002 2.02838 A34 1.90270 0.00000 0.00000 0.00003 0.00003 1.90272 A35 2.35205 0.00000 0.00000 -0.00001 -0.00001 2.35204 A36 1.74575 0.00001 0.00000 0.00006 0.00006 1.74581 A37 1.54686 -0.00001 0.00000 -0.00018 -0.00018 1.54668 A38 1.87747 0.00000 0.00000 0.00009 0.00009 1.87756 A39 1.56857 0.00000 0.00000 0.00002 0.00002 1.56858 A40 1.28969 0.00000 0.00000 -0.00010 -0.00010 1.28959 A41 2.31778 -0.00001 0.00000 0.00006 0.00006 2.31785 A42 2.10321 0.00000 0.00000 0.00007 0.00007 2.10328 A43 1.86749 -0.00001 0.00000 -0.00003 -0.00003 1.86746 A44 2.20172 0.00000 0.00000 -0.00001 -0.00001 2.20170 A45 1.74544 0.00001 0.00000 0.00012 0.00012 1.74556 A46 1.87765 -0.00001 0.00000 -0.00005 -0.00005 1.87759 A47 1.54701 0.00000 0.00000 -0.00035 -0.00035 1.54665 A48 1.56811 0.00001 0.00000 0.00012 0.00012 1.56823 A49 2.31795 0.00000 0.00000 -0.00008 -0.00008 2.31787 A50 1.28995 0.00000 0.00000 -0.00023 -0.00023 1.28972 A51 1.86751 -0.00001 0.00000 -0.00003 -0.00003 1.86748 A52 2.10311 0.00001 0.00000 0.00030 0.00030 2.10341 A53 2.20177 0.00000 0.00000 -0.00009 -0.00009 2.20168 D1 -2.96473 -0.00001 0.00000 -0.00012 -0.00012 -2.96485 D2 0.56243 -0.00001 0.00000 -0.00026 -0.00026 0.56217 D3 -1.19445 0.00000 0.00000 -0.00009 -0.00009 -1.19453 D4 -0.80474 -0.00001 0.00000 -0.00019 -0.00019 -0.80494 D5 2.72241 -0.00001 0.00000 -0.00033 -0.00033 2.72208 D6 0.96554 0.00000 0.00000 -0.00016 -0.00016 0.96538 D7 1.21145 -0.00001 0.00000 -0.00019 -0.00019 1.21126 D8 -1.54458 -0.00001 0.00000 -0.00032 -0.00032 -1.54491 D9 2.98173 0.00000 0.00000 -0.00015 -0.00015 2.98158 D10 0.00001 0.00000 0.00000 0.00005 0.00005 0.00007 D11 2.16142 0.00000 0.00000 -0.00012 -0.00012 2.16130 D12 -2.09090 0.00000 0.00000 -0.00008 -0.00008 -2.09098 D13 -2.16121 0.00000 0.00000 0.00004 0.00004 -2.16118 D14 0.00020 -0.00001 0.00000 -0.00014 -0.00014 0.00006 D15 2.03106 0.00000 0.00000 -0.00010 -0.00010 2.03096 D16 2.09105 0.00000 0.00000 0.00006 0.00006 2.09111 D17 -2.03072 -0.00001 0.00000 -0.00012 -0.00012 -2.03084 D18 0.00014 0.00000 0.00000 -0.00008 -0.00008 0.00006 D19 -0.58795 0.00001 0.00000 0.00012 0.00012 -0.58783 D20 2.72356 0.00000 0.00000 -0.00016 -0.00016 2.72341 D21 2.95363 0.00000 0.00000 -0.00011 -0.00011 2.95352 D22 -0.01804 -0.00001 0.00000 -0.00039 -0.00039 -0.01843 D23 1.14995 0.00000 0.00000 -0.00008 -0.00008 1.14987 D24 -1.82173 -0.00001 0.00000 -0.00035 -0.00035 -1.82208 D25 3.05369 -0.00001 0.00000 -0.00019 -0.00019 3.05350 D26 -1.12189 -0.00001 0.00000 -0.00014 -0.00014 -1.12203 D27 1.10668 -0.00001 0.00000 -0.00021 -0.00021 1.10647 D28 0.94279 0.00001 0.00000 0.00004 0.00004 0.94283 D29 3.05040 0.00001 0.00000 0.00008 0.00008 3.05048 D30 -1.00421 0.00001 0.00000 0.00002 0.00002 -1.00420 D31 2.96472 0.00001 0.00000 -0.00016 -0.00016 2.96456 D32 0.80472 0.00000 0.00000 -0.00011 -0.00011 0.80461 D33 -1.21147 0.00000 0.00000 -0.00012 -0.00012 -1.21159 D34 -0.56241 0.00001 0.00000 0.00014 0.00014 -0.56227 D35 -2.72241 0.00000 0.00000 0.00019 0.00019 -2.72222 D36 1.54458 0.00000 0.00000 0.00018 0.00018 1.54476 D37 1.19440 0.00001 0.00000 -0.00003 -0.00003 1.19437 D38 -0.96561 0.00000 0.00000 0.00003 0.00003 -0.96558 D39 -2.98180 0.00000 0.00000 0.00002 0.00002 -2.98178 D40 -2.72350 0.00000 0.00000 0.00009 0.00009 -2.72341 D41 0.58804 -0.00001 0.00000 -0.00027 -0.00027 0.58777 D42 0.01826 0.00000 0.00000 0.00033 0.00033 0.01859 D43 -2.95340 -0.00001 0.00000 -0.00003 -0.00003 -2.95342 D44 1.82189 0.00001 0.00000 0.00033 0.00033 1.82222 D45 -1.14977 0.00000 0.00000 -0.00002 -0.00002 -1.14979 D46 -3.05377 0.00001 0.00000 -0.00015 -0.00015 -3.05392 D47 -1.10681 0.00000 0.00000 -0.00015 -0.00015 -1.10696 D48 1.12191 0.00000 0.00000 -0.00040 -0.00040 1.12151 D49 -0.94301 0.00000 0.00000 -0.00019 -0.00019 -0.94320 D50 1.00394 -0.00001 0.00000 -0.00019 -0.00019 1.00376 D51 -3.05052 -0.00001 0.00000 -0.00044 -0.00044 -3.05096 D52 -0.00008 0.00000 0.00000 0.00017 0.00017 0.00009 D53 2.97229 0.00001 0.00000 0.00047 0.00047 2.97276 D54 -2.97246 -0.00001 0.00000 -0.00018 -0.00018 -2.97264 D55 -0.00009 0.00000 0.00000 0.00012 0.00012 0.00003 D56 3.12453 0.00000 0.00000 -0.00011 -0.00011 3.12442 D57 -0.00897 0.00000 0.00000 -0.00016 -0.00016 -0.00913 D58 -3.12483 0.00000 0.00000 0.00031 0.00031 -3.12452 D59 0.00884 0.00000 0.00000 0.00029 0.00029 0.00913 D60 -1.94914 0.00000 0.00000 -0.00014 -0.00014 -1.94928 D61 -2.35436 0.00001 0.00000 -0.00010 -0.00010 -2.35446 D62 2.68725 0.00000 0.00000 0.00002 0.00002 2.68726 D63 0.00564 0.00000 0.00000 -0.00003 -0.00003 0.00561 D64 1.20269 0.00000 0.00000 -0.00021 -0.00021 1.20248 D65 0.79747 0.00000 0.00000 -0.00017 -0.00017 0.79730 D66 -0.44411 0.00000 0.00000 -0.00005 -0.00005 -0.44416 D67 -3.12572 0.00000 0.00000 -0.00010 -0.00010 -3.12582 D68 1.94954 -0.00001 0.00000 -0.00033 -0.00033 1.94921 D69 2.35468 0.00000 0.00000 -0.00035 -0.00035 2.35433 D70 -0.00531 0.00000 0.00000 -0.00031 -0.00031 -0.00562 D71 -2.68688 0.00000 0.00000 -0.00061 -0.00061 -2.68749 D72 -1.20205 -0.00001 0.00000 -0.00035 -0.00035 -1.20240 D73 -0.79691 0.00000 0.00000 -0.00038 -0.00038 -0.79729 D74 3.12628 0.00000 0.00000 -0.00033 -0.00033 3.12595 D75 0.44471 0.00000 0.00000 -0.00063 -0.00063 0.44408 D76 0.00008 0.00000 0.00000 0.00019 0.00019 0.00027 D77 0.00852 0.00000 0.00000 0.00019 0.00019 0.00871 D78 1.86246 0.00001 0.00000 0.00030 0.00030 1.86276 D79 -1.77268 0.00001 0.00000 0.00075 0.00075 -1.77193 D80 -0.00808 -0.00001 0.00000 0.00013 0.00013 -0.00795 D81 0.00036 -0.00001 0.00000 0.00013 0.00013 0.00049 D82 1.85431 0.00000 0.00000 0.00023 0.00023 1.85454 D83 -1.78084 0.00000 0.00000 0.00069 0.00069 -1.78015 D84 -1.86258 0.00000 0.00000 0.00010 0.00010 -1.86248 D85 -1.85414 0.00000 0.00000 0.00010 0.00010 -1.85404 D86 -0.00019 0.00000 0.00000 0.00020 0.00020 0.00001 D87 2.64784 0.00001 0.00000 0.00066 0.00066 2.64850 D88 1.77248 0.00000 0.00000 0.00001 0.00001 1.77249 D89 1.78092 0.00000 0.00000 0.00002 0.00002 1.78093 D90 -2.64832 0.00000 0.00000 0.00012 0.00012 -2.64820 D91 -0.00029 0.00000 0.00000 0.00057 0.00057 0.00029 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001579 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-7.001292D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4905 -DE/DX = 0.0 ! ! R2 R(1,4) 1.523 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1224 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1261 -DE/DX = 0.0 ! ! R5 R(2,10) 1.1024 -DE/DX = 0.0 ! ! R6 R(2,13) 1.3931 -DE/DX = -0.0001 ! ! R7 R(2,20) 2.1624 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4905 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1024 -DE/DX = 0.0 ! ! R10 R(3,11) 1.3931 -DE/DX = 0.0 ! ! R11 R(3,22) 2.1623 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1224 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1261 -DE/DX = 0.0 ! ! R14 R(9,22) 2.5607 -DE/DX = 0.0 ! ! R15 R(10,20) 2.5608 -DE/DX = 0.0 ! ! R16 R(11,12) 1.1006 -DE/DX = 0.0 ! ! R17 R(11,13) 1.3972 -DE/DX = 0.0 ! ! R18 R(13,14) 1.1006 -DE/DX = 0.0 ! ! R19 R(15,16) 1.409 -DE/DX = 0.0 ! ! R20 R(15,18) 1.409 -DE/DX = 0.0 ! ! R21 R(16,17) 1.2206 -DE/DX = 0.0 ! ! R22 R(16,20) 1.4892 -DE/DX = 0.0 ! ! R23 R(18,19) 1.2206 -DE/DX = 0.0 ! ! R24 R(18,22) 1.4892 -DE/DX = 0.0 ! ! R25 R(20,21) 1.0929 -DE/DX = 0.0 ! ! R26 R(20,22) 1.4084 -DE/DX = 0.0001 ! ! R27 R(22,23) 1.0929 -DE/DX = 0.0 ! ! A1 A(2,1,4) 113.5564 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.0806 -DE/DX = 0.0 ! ! A3 A(2,1,6) 107.459 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.9498 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.0766 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.4379 -DE/DX = 0.0 ! ! A7 A(1,2,10) 116.2441 -DE/DX = 0.0 ! ! A8 A(1,2,13) 119.9266 -DE/DX = 0.0 ! ! A9 A(1,2,20) 94.8452 -DE/DX = 0.0 ! ! A10 A(10,2,13) 119.9771 -DE/DX = 0.0 ! ! A11 A(13,2,20) 96.7552 -DE/DX = 0.0 ! ! A12 A(4,3,9) 116.2642 -DE/DX = 0.0 ! ! A13 A(4,3,11) 119.9196 -DE/DX = 0.0 ! ! A14 A(4,3,22) 94.8421 -DE/DX = 0.0 ! ! A15 A(9,3,11) 119.9655 -DE/DX = 0.0 ! ! A16 A(11,3,22) 96.7546 -DE/DX = 0.0 ! ! A17 A(1,4,3) 113.5571 -DE/DX = 0.0 ! ! A18 A(1,4,7) 109.9438 -DE/DX = 0.0 ! ! A19 A(1,4,8) 109.0796 -DE/DX = 0.0 ! ! A20 A(3,4,7) 110.0917 -DE/DX = 0.0 ! ! A21 A(3,4,8) 107.4514 -DE/DX = 0.0 ! ! A22 A(7,4,8) 106.4364 -DE/DX = 0.0 ! ! A23 A(3,11,12) 120.7319 -DE/DX = 0.0 ! ! A24 A(3,11,13) 118.2194 -DE/DX = 0.0 ! ! A25 A(12,11,13) 120.3218 -DE/DX = 0.0 ! ! A26 A(2,13,11) 118.204 -DE/DX = 0.0 ! ! A27 A(2,13,14) 120.7306 -DE/DX = 0.0 ! ! A28 A(11,13,14) 120.3385 -DE/DX = 0.0 ! ! A29 A(16,15,18) 107.9631 -DE/DX = 0.0 ! ! A30 A(15,16,17) 116.2167 -DE/DX = 0.0 ! ! A31 A(15,16,20) 109.0178 -DE/DX = 0.0 ! ! A32 A(17,16,20) 134.7632 -DE/DX = 0.0 ! ! A33 A(15,18,19) 116.2188 -DE/DX = 0.0 ! ! A34 A(15,18,22) 109.0166 -DE/DX = 0.0 ! ! A35 A(19,18,22) 134.7625 -DE/DX = 0.0 ! ! A36 A(2,20,16) 100.0242 -DE/DX = 0.0 ! ! A37 A(2,20,21) 88.6286 -DE/DX = 0.0 ! ! A38 A(2,20,22) 107.571 -DE/DX = 0.0 ! ! A39 A(10,20,16) 89.8722 -DE/DX = 0.0 ! ! A40 A(10,20,21) 73.8937 -DE/DX = 0.0 ! ! A41 A(10,20,22) 132.7993 -DE/DX = 0.0 ! ! A42 A(16,20,21) 120.5051 -DE/DX = 0.0 ! ! A43 A(16,20,22) 106.9994 -DE/DX = 0.0 ! ! A44 A(21,20,22) 126.1492 -DE/DX = 0.0 ! ! A45 A(3,22,18) 100.0062 -DE/DX = 0.0 ! ! A46 A(3,22,20) 107.5813 -DE/DX = 0.0 ! ! A47 A(3,22,23) 88.637 -DE/DX = 0.0 ! ! A48 A(9,22,18) 89.8463 -DE/DX = 0.0 ! ! A49 A(9,22,20) 132.8087 -DE/DX = 0.0 ! ! A50 A(9,22,23) 73.9086 -DE/DX = 0.0 ! ! A51 A(18,22,20) 107.0004 -DE/DX = 0.0 ! ! A52 A(18,22,23) 120.4994 -DE/DX = 0.0 ! ! A53 A(20,22,23) 126.1523 -DE/DX = 0.0 ! ! D1 D(4,1,2,10) -169.8664 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) 32.2248 -DE/DX = 0.0 ! ! D3 D(4,1,2,20) -68.4367 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) -46.1085 -DE/DX = 0.0 ! ! D5 D(5,1,2,13) 155.9828 -DE/DX = 0.0 ! ! D6 D(5,1,2,20) 55.3212 -DE/DX = 0.0 ! ! D7 D(6,1,2,10) 69.4108 -DE/DX = 0.0 ! ! D8 D(6,1,2,13) -88.4979 -DE/DX = 0.0 ! ! D9 D(6,1,2,20) 170.8405 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0008 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 123.8404 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -119.7998 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -123.8284 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0113 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 116.371 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 119.8084 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -116.3519 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0078 -DE/DX = 0.0 ! ! D19 D(1,2,13,11) -33.6869 -DE/DX = 0.0 ! ! D20 D(1,2,13,14) 156.0486 -DE/DX = 0.0 ! ! D21 D(10,2,13,11) 169.2308 -DE/DX = 0.0 ! ! D22 D(10,2,13,14) -1.0337 -DE/DX = 0.0 ! ! D23 D(20,2,13,11) 65.8873 -DE/DX = 0.0 ! ! D24 D(20,2,13,14) -104.3773 -DE/DX = 0.0 ! ! D25 D(1,2,20,16) 174.9634 -DE/DX = 0.0 ! ! D26 D(1,2,20,21) -64.2795 -DE/DX = 0.0 ! ! D27 D(1,2,20,22) 63.4081 -DE/DX = 0.0 ! ! D28 D(13,2,20,16) 54.018 -DE/DX = 0.0 ! ! D29 D(13,2,20,21) 174.7751 -DE/DX = 0.0 ! ! D30 D(13,2,20,22) -57.5373 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 169.8661 -DE/DX = 0.0 ! ! D32 D(9,3,4,7) 46.1069 -DE/DX = 0.0 ! ! D33 D(9,3,4,8) -69.4122 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) -32.2237 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -155.9829 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) 88.498 -DE/DX = 0.0 ! ! D37 D(22,3,4,1) 68.4339 -DE/DX = 0.0 ! ! D38 D(22,3,4,7) -55.3253 -DE/DX = 0.0 ! ! D39 D(22,3,4,8) -170.8444 -DE/DX = 0.0 ! ! D40 D(4,3,11,12) -156.0449 -DE/DX = 0.0 ! ! D41 D(4,3,11,13) 33.6919 -DE/DX = 0.0 ! ! D42 D(9,3,11,12) 1.0459 -DE/DX = 0.0 ! ! D43 D(9,3,11,13) -169.2172 -DE/DX = 0.0 ! ! D44 D(22,3,11,12) 104.3865 -DE/DX = 0.0 ! ! D45 D(22,3,11,13) -65.8767 -DE/DX = 0.0 ! ! D46 D(4,3,22,18) -174.9679 -DE/DX = 0.0 ! ! D47 D(4,3,22,20) -63.4157 -DE/DX = 0.0 ! ! D48 D(4,3,22,23) 64.2806 -DE/DX = 0.0 ! ! D49 D(11,3,22,18) -54.0304 -DE/DX = 0.0 ! ! D50 D(11,3,22,20) 57.5217 -DE/DX = 0.0 ! ! D51 D(11,3,22,23) -174.782 -DE/DX = 0.0 ! ! D52 D(3,11,13,2) -0.0046 -DE/DX = 0.0 ! ! D53 D(3,11,13,14) 170.2995 -DE/DX = 0.0 ! ! D54 D(12,11,13,2) -170.3092 -DE/DX = 0.0 ! ! D55 D(12,11,13,14) -0.005 -DE/DX = 0.0 ! ! D56 D(18,15,16,17) 179.0221 -DE/DX = 0.0 ! ! D57 D(18,15,16,20) -0.5137 -DE/DX = 0.0 ! ! D58 D(16,15,18,19) -179.0398 -DE/DX = 0.0 ! ! D59 D(16,15,18,22) 0.5067 -DE/DX = 0.0 ! ! D60 D(15,16,20,2) -111.6774 -DE/DX = 0.0 ! ! D61 D(15,16,20,10) -134.8951 -DE/DX = 0.0 ! ! D62 D(15,16,20,21) 153.9678 -DE/DX = 0.0 ! ! D63 D(15,16,20,22) 0.3231 -DE/DX = 0.0 ! ! D64 D(17,16,20,2) 68.9092 -DE/DX = 0.0 ! ! D65 D(17,16,20,10) 45.6915 -DE/DX = 0.0 ! ! D66 D(17,16,20,21) -25.4457 -DE/DX = 0.0 ! ! D67 D(17,16,20,22) -179.0904 -DE/DX = 0.0 ! ! D68 D(15,18,22,3) 111.7004 -DE/DX = 0.0 ! ! D69 D(15,18,22,9) 134.9133 -DE/DX = 0.0 ! ! D70 D(15,18,22,20) -0.3043 -DE/DX = 0.0 ! ! D71 D(15,18,22,23) -153.947 -DE/DX = 0.0 ! ! D72 D(19,18,22,3) -68.8725 -DE/DX = 0.0 ! ! D73 D(19,18,22,9) -45.6597 -DE/DX = 0.0 ! ! D74 D(19,18,22,20) 179.1227 -DE/DX = 0.0 ! ! D75 D(19,18,22,23) 25.4801 -DE/DX = 0.0 ! ! D76 D(2,20,22,3) 0.0046 -DE/DX = 0.0 ! ! D77 D(2,20,22,9) 0.488 -DE/DX = 0.0 ! ! D78 D(2,20,22,18) 106.7113 -DE/DX = 0.0 ! ! D79 D(2,20,22,23) -101.5674 -DE/DX = 0.0 ! ! D80 D(10,20,22,3) -0.4628 -DE/DX = 0.0 ! ! D81 D(10,20,22,9) 0.0206 -DE/DX = 0.0 ! ! D82 D(10,20,22,18) 106.2439 -DE/DX = 0.0 ! ! D83 D(10,20,22,23) -102.0347 -DE/DX = 0.0 ! ! D84 D(16,20,22,3) -106.7179 -DE/DX = 0.0 ! ! D85 D(16,20,22,9) -106.2344 -DE/DX = 0.0 ! ! D86 D(16,20,22,18) -0.0111 -DE/DX = 0.0 ! ! D87 D(16,20,22,23) 151.7102 -DE/DX = 0.0 ! ! D88 D(21,20,22,3) 101.5556 -DE/DX = 0.0 ! ! D89 D(21,20,22,9) 102.0391 -DE/DX = 0.0 ! ! D90 D(21,20,22,18) -151.7377 -DE/DX = 0.0 ! ! D91 D(21,20,22,23) -0.0163 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.326449 -0.759204 0.105824 2 6 0 0.081838 -0.860354 0.583496 3 6 0 -0.898189 1.670604 0.623719 4 6 0 -1.876316 0.660862 0.128405 5 1 0 -1.414471 -1.187570 -0.927907 6 1 0 -1.957627 -1.408965 0.774828 7 1 0 -2.241035 0.946498 -0.893960 8 1 0 -2.773187 0.697553 0.808429 9 1 0 -1.182906 2.728118 0.498052 10 1 0 0.581750 -1.830106 0.425433 11 6 0 0.041790 1.312903 1.587655 12 1 0 0.494617 2.073859 2.241298 13 6 0 0.546367 0.010105 1.567003 14 1 0 1.400558 -0.265402 2.204050 15 8 0 2.672360 1.614118 -0.403788 16 6 0 2.348705 0.270914 -0.679945 17 8 0 3.248549 -0.541105 -0.536058 18 6 0 1.525544 2.396028 -0.645864 19 8 0 1.645179 3.597834 -0.469372 20 6 0 0.924127 0.192902 -1.106815 21 1 0 0.581773 -0.620903 -1.751041 22 6 0 0.415504 1.506109 -1.085920 23 1 0 -0.392328 1.894682 -1.711167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490529 0.000000 3 C 2.521029 2.714373 0.000000 4 C 1.522974 2.521026 1.490520 0.000000 5 H 1.122429 2.151825 3.292909 2.178485 0.000000 6 H 1.126118 2.120613 3.260213 2.169944 1.800928 7 H 2.178406 3.292921 2.151956 1.122425 2.288800 8 H 2.169987 3.260190 2.120510 1.126124 2.900804 9 H 3.512245 3.805787 1.102358 2.211562 4.173679 10 H 2.211381 1.102413 3.805852 3.512155 2.495853 11 C 2.891631 2.394366 1.393084 2.496738 3.834204 12 H 3.987828 3.395335 2.172345 3.475946 4.932078 13 C 2.496862 1.393116 2.394532 2.891789 3.391738 14 H 3.476055 2.172369 3.395556 3.988003 4.310909 15 O 4.677909 3.715985 3.715882 4.677861 4.982604 16 C 3.896837 2.831031 3.768421 4.319294 4.043533 17 O 4.624953 3.373926 4.840679 5.305703 4.723899 18 C 4.319073 3.768241 2.830647 3.896531 4.643858 19 O 5.305205 4.840249 3.373097 4.624292 5.698404 20 C 2.728020 2.162394 2.915336 3.096327 2.721535 21 H 2.666156 2.399444 3.616736 3.349245 2.232410 22 C 3.096175 2.915207 2.162340 2.727906 3.260320 23 H 3.349201 3.616702 2.399541 2.666188 3.340442 6 7 8 9 10 6 H 0.000000 7 H 2.900583 0.000000 8 H 2.259134 1.800913 0.000000 9 H 4.218087 2.496298 2.597792 0.000000 10 H 2.597667 4.173541 4.217979 4.888425 0.000000 11 C 3.473747 3.391748 2.984953 2.165630 3.394234 12 H 4.504897 4.310983 3.824379 2.506202 4.306495 13 C 2.985177 3.834420 3.473825 3.394207 2.165828 14 H 3.824633 4.932298 4.505018 4.306493 2.506436 15 O 5.653755 4.982713 5.653631 4.113075 4.113507 16 C 4.845911 4.644129 5.350800 4.460696 2.959439 17 O 5.438371 5.698824 6.293110 5.603125 3.114131 18 C 5.350591 4.043489 4.845501 2.958806 4.460789 19 O 6.292558 4.723613 5.437496 3.112938 5.603044 20 C 3.796191 3.260593 4.194397 3.666403 2.560775 21 H 3.667371 3.340596 4.420970 4.403233 2.489822 22 C 4.194257 2.721619 3.796060 2.560701 3.666355 23 H 4.420906 2.232621 3.667420 2.490035 4.403173 11 12 13 14 15 11 C 0.000000 12 H 1.100615 0.000000 13 C 1.397250 2.171734 0.000000 14 H 2.171920 2.508836 1.100625 0.000000 15 O 3.313076 3.456935 3.313114 3.457006 0.000000 16 C 3.398472 3.901527 2.892270 3.082863 1.408976 17 O 4.269755 4.704879 3.468212 3.316516 2.234833 18 C 2.891936 3.082581 3.398264 3.901390 1.408961 19 O 3.467438 3.315724 4.269194 4.704425 2.234845 20 C 3.048457 3.864238 2.706552 3.376219 2.360174 21 H 3.895906 4.817479 3.377697 4.054569 3.343794 22 C 2.706473 3.376237 3.048468 3.864257 2.360163 23 H 3.377744 4.054719 3.896046 4.817605 3.343691 16 17 18 19 20 16 C 0.000000 17 O 1.220573 0.000000 18 C 2.279225 3.406987 0.000000 19 O 3.407006 4.439151 1.220573 0.000000 20 C 1.489203 2.503491 2.329795 3.538335 0.000000 21 H 2.250474 2.931594 3.348730 4.535554 1.092937 22 C 2.329762 3.538302 1.489226 2.503507 1.408420 23 H 3.348627 4.535408 2.250434 2.931590 2.234804 21 22 23 21 H 0.000000 22 C 2.234773 0.000000 23 H 2.697894 1.092939 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 -2.401721 -0.761821 -0.515590 2 6 0 -1.303236 -1.357297 0.297070 3 6 0 -1.303504 1.357076 0.296681 4 6 0 -2.401870 0.761153 -0.515795 5 1 0 -2.352650 -1.144926 -1.569472 6 1 0 -3.376205 -1.129910 -0.087766 7 1 0 -2.353080 1.143874 -1.569826 8 1 0 -3.376355 1.129224 -0.087942 9 1 0 -1.153358 2.444068 0.191329 10 1 0 -1.153152 -2.444357 0.191767 11 6 0 -0.846074 0.698658 1.435947 12 1 0 -0.348783 1.254552 2.245291 13 6 0 -0.845850 -0.698592 1.436227 14 1 0 -0.348389 -1.254284 2.245618 15 8 0 2.154958 0.000360 0.218301 16 6 0 1.467202 -1.139452 -0.243254 17 8 0 1.949951 -2.219268 0.057991 18 6 0 1.466641 1.139773 -0.243357 19 8 0 1.948634 2.219883 0.058047 20 6 0 0.277472 -0.704402 -1.026198 21 1 0 -0.141871 -1.349309 -1.802573 22 6 0 0.277212 0.704018 -1.026409 23 1 0 -0.142133 1.348585 -1.803067 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578057 0.8581305 0.6509798 ********************************************************************** 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 -- -1.55277 -1.45884 -1.44114 -1.36646 -1.22988 Alpha occ. eigenvalues -- -1.19320 -1.18300 -0.97000 -0.89293 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60026 -0.58564 -0.57161 Alpha occ. eigenvalues -- -0.55236 -0.54617 -0.54054 -0.52974 -0.52507 Alpha occ. eigenvalues -- -0.48001 -0.47291 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02871 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09392 0.10659 0.11414 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12817 0.13413 0.13823 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15076 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18342 0.19150 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140046 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083427 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083409 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140033 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.909890 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900618 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.909886 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.900629 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861268 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861297 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.150361 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847291 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 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 C 4.150337 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.847261 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.258672 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.678890 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.265264 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678902 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.265280 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.206891 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826737 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.206873 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.826737 Mulliken atomic charges: 1 1 C -0.140046 2 C -0.083427 3 C -0.083409 4 C -0.140033 5 H 0.090110 6 H 0.099382 7 H 0.090114 8 H 0.099371 9 H 0.138732 10 H 0.138703 11 C -0.150361 12 H 0.152709 13 C -0.150337 14 H 0.152739 15 O -0.258672 16 C 0.321110 17 O -0.265264 18 C 0.321098 19 O -0.265280 20 C -0.206891 21 H 0.173263 22 C -0.206873 23 H 0.173263 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049446 2 C 0.055276 3 C 0.055323 4 C 0.049452 11 C 0.002348 13 C 0.002402 15 O -0.258672 16 C 0.321110 17 O -0.265264 18 C 0.321098 19 O -0.265280 20 C -0.033628 22 C -0.033610 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8566 Y= -0.0014 Z= -1.9284 Tot= 6.1659 N-N= 4.686246765433D+02 E-N=-8.394528155161D+02 KE=-4.711707437401D+01 1|1|UNPC-JAKE-PC|FTS|RAM1|ZDO|C10H10O3|JAKE|05-Feb-2014|0||# opt=(calc fc,ts,noeigen) freq am1 geom=connectivity||Title Card Required||0,1|C, -1.3264494863,-0.7592036419,0.1058240189|C,0.0818382544,-0.8603541875, 0.5834956623|C,-0.8981888345,1.670603822,0.6237190313|C,-1.8763164695, 0.660861524,0.1284052227|H,-1.4144711782,-1.1875703319,-0.9279073357|H ,-1.9576271855,-1.4089648714,0.7748282674|H,-2.2410348992,0.9464979701 ,-0.893959939|H,-2.7731872451,0.6975531899,0.8084289028|H,-1.182906325 9,2.7281183773,0.4980519111|H,0.5817496599,-1.8301063524,0.4254334821| C,0.04179009,1.3129029064,1.5876553698|H,0.4946172911,2.0738585886,2.2 412975452|C,0.5463665209,0.0101048874,1.5670032066|H,1.400557965,-0.26 54019112,2.2040497702|O,2.6723596728,1.6141180445,-0.4037880988|C,2.34 87052155,0.2709137251,-0.679945351|O,3.2485492016,-0.5411054708,-0.536 058295|C,1.5255439811,2.3960283299,-0.6458641658|O,1.6451790179,3.5978 341911,-0.4693718284|C,0.9241270564,0.1929017533,-1.1068150482|H,0.581 7733905,-0.6209033761,-1.7510406743|C,0.4155040591,1.5061089158,-1.085 9201646|H,-0.3923282017,1.8946818879,-1.7111665694||Version=IA32W-G09R evB.01|State=1-A|HF=-0.0515047|RMSD=5.748e-009|RMSF=2.440e-005|Dipole= -2.2603648,-0.8737169,-0.1097575|PG=C01 [X(C10H10O3)]||@ A HARD FALL SHOULD MEAN A HIGH BOUNCE IF ONE IS MADE OF THE RIGHT MATERIAL. -- THE CHEMIST ANALYST, MARCH 1950 Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 05 22:54:24 2014. 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; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: C:\G09W\Scratch\gxx.chk Charge = 0 Multiplicity = 1 C,0,-1.3264494863,-0.7592036419,0.1058240189 C,0,0.0818382544,-0.8603541875,0.5834956623 C,0,-0.8981888345,1.670603822,0.6237190313 C,0,-1.8763164695,0.660861524,0.1284052227 H,0,-1.4144711782,-1.1875703319,-0.9279073357 H,0,-1.9576271855,-1.4089648714,0.7748282674 H,0,-2.2410348992,0.9464979701,-0.893959939 H,0,-2.7731872451,0.6975531899,0.8084289028 H,0,-1.1829063259,2.7281183773,0.4980519111 H,0,0.5817496599,-1.8301063524,0.4254334821 C,0,0.04179009,1.3129029064,1.5876553698 H,0,0.4946172911,2.0738585886,2.2412975452 C,0,0.5463665209,0.0101048874,1.5670032066 H,0,1.400557965,-0.2654019112,2.2040497702 O,0,2.6723596728,1.6141180445,-0.4037880988 C,0,2.3487052155,0.2709137251,-0.679945351 O,0,3.2485492016,-0.5411054708,-0.536058295 C,0,1.5255439811,2.3960283299,-0.6458641658 O,0,1.6451790179,3.5978341911,-0.4693718284 C,0,0.9241270564,0.1929017533,-1.1068150482 H,0,0.5817733905,-0.6209033761,-1.7510406743 C,0,0.4155040591,1.5061089158,-1.0859201646 H,0,-0.3923282017,1.8946818879,-1.7111665694 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4905 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.523 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1224 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1261 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.1024 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.3931 calculate D2E/DX2 analytically ! ! R7 R(2,20) 2.1624 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4905 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1024 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.3931 calculate D2E/DX2 analytically ! ! R11 R(3,22) 2.1623 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1224 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1261 calculate D2E/DX2 analytically ! ! R14 R(9,22) 2.5607 calculate D2E/DX2 analytically ! ! R15 R(10,20) 2.5608 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.1006 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.3972 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.1006 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.409 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.409 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.2206 calculate D2E/DX2 analytically ! ! R22 R(16,20) 1.4892 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.2206 calculate D2E/DX2 analytically ! ! R24 R(18,22) 1.4892 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.0929 calculate D2E/DX2 analytically ! ! R26 R(20,22) 1.4084 calculate D2E/DX2 analytically ! ! R27 R(22,23) 1.0929 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 113.5564 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 110.0806 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 107.459 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.9498 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.0766 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 106.4379 calculate D2E/DX2 analytically ! ! A7 A(1,2,10) 116.2441 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 119.9266 calculate D2E/DX2 analytically ! ! A9 A(1,2,20) 94.8452 calculate D2E/DX2 analytically ! ! A10 A(10,2,13) 119.9771 calculate D2E/DX2 analytically ! ! A11 A(13,2,20) 96.7552 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 116.2642 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 119.9196 calculate D2E/DX2 analytically ! ! A14 A(4,3,22) 94.8421 calculate D2E/DX2 analytically ! ! A15 A(9,3,11) 119.9655 calculate D2E/DX2 analytically ! ! A16 A(11,3,22) 96.7546 calculate D2E/DX2 analytically ! ! A17 A(1,4,3) 113.5571 calculate D2E/DX2 analytically ! ! A18 A(1,4,7) 109.9438 calculate D2E/DX2 analytically ! ! A19 A(1,4,8) 109.0796 calculate D2E/DX2 analytically ! ! A20 A(3,4,7) 110.0917 calculate D2E/DX2 analytically ! ! A21 A(3,4,8) 107.4514 calculate D2E/DX2 analytically ! ! A22 A(7,4,8) 106.4364 calculate D2E/DX2 analytically ! ! A23 A(3,11,12) 120.7319 calculate D2E/DX2 analytically ! ! A24 A(3,11,13) 118.2194 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 120.3218 calculate D2E/DX2 analytically ! ! A26 A(2,13,11) 118.204 calculate D2E/DX2 analytically ! ! A27 A(2,13,14) 120.7306 calculate D2E/DX2 analytically ! ! A28 A(11,13,14) 120.3385 calculate D2E/DX2 analytically ! ! A29 A(16,15,18) 107.9631 calculate D2E/DX2 analytically ! ! A30 A(15,16,17) 116.2167 calculate D2E/DX2 analytically ! ! A31 A(15,16,20) 109.0178 calculate D2E/DX2 analytically ! ! A32 A(17,16,20) 134.7632 calculate D2E/DX2 analytically ! ! A33 A(15,18,19) 116.2188 calculate D2E/DX2 analytically ! ! A34 A(15,18,22) 109.0166 calculate D2E/DX2 analytically ! ! A35 A(19,18,22) 134.7625 calculate D2E/DX2 analytically ! ! A36 A(2,20,16) 100.0242 calculate D2E/DX2 analytically ! ! A37 A(2,20,21) 88.6286 calculate D2E/DX2 analytically ! ! A38 A(2,20,22) 107.571 calculate D2E/DX2 analytically ! ! A39 A(10,20,16) 89.8722 calculate D2E/DX2 analytically ! ! A40 A(10,20,21) 73.8937 calculate D2E/DX2 analytically ! ! A41 A(10,20,22) 132.7993 calculate D2E/DX2 analytically ! ! A42 A(16,20,21) 120.5051 calculate D2E/DX2 analytically ! ! A43 A(16,20,22) 106.9994 calculate D2E/DX2 analytically ! ! A44 A(21,20,22) 126.1492 calculate D2E/DX2 analytically ! ! A45 A(3,22,18) 100.0062 calculate D2E/DX2 analytically ! ! A46 A(3,22,20) 107.5813 calculate D2E/DX2 analytically ! ! A47 A(3,22,23) 88.637 calculate D2E/DX2 analytically ! ! A48 A(9,22,18) 89.8463 calculate D2E/DX2 analytically ! ! A49 A(9,22,20) 132.8087 calculate D2E/DX2 analytically ! ! A50 A(9,22,23) 73.9086 calculate D2E/DX2 analytically ! ! A51 A(18,22,20) 107.0004 calculate D2E/DX2 analytically ! ! A52 A(18,22,23) 120.4994 calculate D2E/DX2 analytically ! ! A53 A(20,22,23) 126.1523 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,10) -169.8664 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) 32.2248 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,20) -68.4367 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) -46.1085 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,13) 155.9828 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,20) 55.3212 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,10) 69.4108 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,13) -88.4979 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,20) 170.8405 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0008 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 123.8404 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -119.7998 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -123.8284 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0113 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 116.371 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 119.8084 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -116.3519 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0078 calculate D2E/DX2 analytically ! ! D19 D(1,2,13,11) -33.6869 calculate D2E/DX2 analytically ! ! D20 D(1,2,13,14) 156.0486 calculate D2E/DX2 analytically ! ! D21 D(10,2,13,11) 169.2308 calculate D2E/DX2 analytically ! ! D22 D(10,2,13,14) -1.0337 calculate D2E/DX2 analytically ! ! D23 D(20,2,13,11) 65.8873 calculate D2E/DX2 analytically ! ! D24 D(20,2,13,14) -104.3773 calculate D2E/DX2 analytically ! ! D25 D(1,2,20,16) 174.9634 calculate D2E/DX2 analytically ! ! D26 D(1,2,20,21) -64.2795 calculate D2E/DX2 analytically ! ! D27 D(1,2,20,22) 63.4081 calculate D2E/DX2 analytically ! ! D28 D(13,2,20,16) 54.018 calculate D2E/DX2 analytically ! ! D29 D(13,2,20,21) 174.7751 calculate D2E/DX2 analytically ! ! D30 D(13,2,20,22) -57.5373 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 169.8661 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,7) 46.1069 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,8) -69.4122 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) -32.2237 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,7) -155.9829 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,8) 88.498 calculate D2E/DX2 analytically ! ! D37 D(22,3,4,1) 68.4339 calculate D2E/DX2 analytically ! ! D38 D(22,3,4,7) -55.3253 calculate D2E/DX2 analytically ! ! D39 D(22,3,4,8) -170.8444 calculate D2E/DX2 analytically ! ! D40 D(4,3,11,12) -156.0449 calculate D2E/DX2 analytically ! ! D41 D(4,3,11,13) 33.6919 calculate D2E/DX2 analytically ! ! D42 D(9,3,11,12) 1.0459 calculate D2E/DX2 analytically ! ! D43 D(9,3,11,13) -169.2172 calculate D2E/DX2 analytically ! ! D44 D(22,3,11,12) 104.3865 calculate D2E/DX2 analytically ! ! D45 D(22,3,11,13) -65.8767 calculate D2E/DX2 analytically ! ! D46 D(4,3,22,18) -174.9679 calculate D2E/DX2 analytically ! ! D47 D(4,3,22,20) -63.4157 calculate D2E/DX2 analytically ! ! D48 D(4,3,22,23) 64.2806 calculate D2E/DX2 analytically ! ! D49 D(11,3,22,18) -54.0304 calculate D2E/DX2 analytically ! ! D50 D(11,3,22,20) 57.5217 calculate D2E/DX2 analytically ! ! D51 D(11,3,22,23) -174.782 calculate D2E/DX2 analytically ! ! D52 D(3,11,13,2) -0.0046 calculate D2E/DX2 analytically ! ! D53 D(3,11,13,14) 170.2995 calculate D2E/DX2 analytically ! ! D54 D(12,11,13,2) -170.3092 calculate D2E/DX2 analytically ! ! D55 D(12,11,13,14) -0.005 calculate D2E/DX2 analytically ! ! D56 D(18,15,16,17) 179.0221 calculate D2E/DX2 analytically ! ! D57 D(18,15,16,20) -0.5137 calculate D2E/DX2 analytically ! ! D58 D(16,15,18,19) -179.0398 calculate D2E/DX2 analytically ! ! D59 D(16,15,18,22) 0.5067 calculate D2E/DX2 analytically ! ! D60 D(15,16,20,2) -111.6774 calculate D2E/DX2 analytically ! ! D61 D(15,16,20,10) -134.8951 calculate D2E/DX2 analytically ! ! D62 D(15,16,20,21) 153.9678 calculate D2E/DX2 analytically ! ! D63 D(15,16,20,22) 0.3231 calculate D2E/DX2 analytically ! ! D64 D(17,16,20,2) 68.9092 calculate D2E/DX2 analytically ! ! D65 D(17,16,20,10) 45.6915 calculate D2E/DX2 analytically ! ! D66 D(17,16,20,21) -25.4457 calculate D2E/DX2 analytically ! ! D67 D(17,16,20,22) -179.0904 calculate D2E/DX2 analytically ! ! D68 D(15,18,22,3) 111.7004 calculate D2E/DX2 analytically ! ! D69 D(15,18,22,9) 134.9133 calculate D2E/DX2 analytically ! ! D70 D(15,18,22,20) -0.3043 calculate D2E/DX2 analytically ! ! D71 D(15,18,22,23) -153.947 calculate D2E/DX2 analytically ! ! D72 D(19,18,22,3) -68.8725 calculate D2E/DX2 analytically ! ! D73 D(19,18,22,9) -45.6597 calculate D2E/DX2 analytically ! ! D74 D(19,18,22,20) 179.1227 calculate D2E/DX2 analytically ! ! D75 D(19,18,22,23) 25.4801 calculate D2E/DX2 analytically ! ! D76 D(2,20,22,3) 0.0046 calculate D2E/DX2 analytically ! ! D77 D(2,20,22,9) 0.488 calculate D2E/DX2 analytically ! ! D78 D(2,20,22,18) 106.7113 calculate D2E/DX2 analytically ! ! D79 D(2,20,22,23) -101.5674 calculate D2E/DX2 analytically ! ! D80 D(10,20,22,3) -0.4628 calculate D2E/DX2 analytically ! ! D81 D(10,20,22,9) 0.0206 calculate D2E/DX2 analytically ! ! D82 D(10,20,22,18) 106.2439 calculate D2E/DX2 analytically ! ! D83 D(10,20,22,23) -102.0347 calculate D2E/DX2 analytically ! ! D84 D(16,20,22,3) -106.7179 calculate D2E/DX2 analytically ! ! D85 D(16,20,22,9) -106.2344 calculate D2E/DX2 analytically ! ! D86 D(16,20,22,18) -0.0111 calculate D2E/DX2 analytically ! ! D87 D(16,20,22,23) 151.7102 calculate D2E/DX2 analytically ! ! D88 D(21,20,22,3) 101.5556 calculate D2E/DX2 analytically ! ! D89 D(21,20,22,9) 102.0391 calculate D2E/DX2 analytically ! ! D90 D(21,20,22,18) -151.7377 calculate D2E/DX2 analytically ! ! D91 D(21,20,22,23) -0.0163 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.326449 -0.759204 0.105824 2 6 0 0.081838 -0.860354 0.583496 3 6 0 -0.898189 1.670604 0.623719 4 6 0 -1.876316 0.660862 0.128405 5 1 0 -1.414471 -1.187570 -0.927907 6 1 0 -1.957627 -1.408965 0.774828 7 1 0 -2.241035 0.946498 -0.893960 8 1 0 -2.773187 0.697553 0.808429 9 1 0 -1.182906 2.728118 0.498052 10 1 0 0.581750 -1.830106 0.425433 11 6 0 0.041790 1.312903 1.587655 12 1 0 0.494617 2.073859 2.241298 13 6 0 0.546367 0.010105 1.567003 14 1 0 1.400558 -0.265402 2.204050 15 8 0 2.672360 1.614118 -0.403788 16 6 0 2.348705 0.270914 -0.679945 17 8 0 3.248549 -0.541105 -0.536058 18 6 0 1.525544 2.396028 -0.645864 19 8 0 1.645179 3.597834 -0.469372 20 6 0 0.924127 0.192902 -1.106815 21 1 0 0.581773 -0.620903 -1.751041 22 6 0 0.415504 1.506109 -1.085920 23 1 0 -0.392328 1.894682 -1.711167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490529 0.000000 3 C 2.521029 2.714373 0.000000 4 C 1.522974 2.521026 1.490520 0.000000 5 H 1.122429 2.151825 3.292909 2.178485 0.000000 6 H 1.126118 2.120613 3.260213 2.169944 1.800928 7 H 2.178406 3.292921 2.151956 1.122425 2.288800 8 H 2.169987 3.260190 2.120510 1.126124 2.900804 9 H 3.512245 3.805787 1.102358 2.211562 4.173679 10 H 2.211381 1.102413 3.805852 3.512155 2.495853 11 C 2.891631 2.394366 1.393084 2.496738 3.834204 12 H 3.987828 3.395335 2.172345 3.475946 4.932078 13 C 2.496862 1.393116 2.394532 2.891789 3.391738 14 H 3.476055 2.172369 3.395556 3.988003 4.310909 15 O 4.677909 3.715985 3.715882 4.677861 4.982604 16 C 3.896837 2.831031 3.768421 4.319294 4.043533 17 O 4.624953 3.373926 4.840679 5.305703 4.723899 18 C 4.319073 3.768241 2.830647 3.896531 4.643858 19 O 5.305205 4.840249 3.373097 4.624292 5.698404 20 C 2.728020 2.162394 2.915336 3.096327 2.721535 21 H 2.666156 2.399444 3.616736 3.349245 2.232410 22 C 3.096175 2.915207 2.162340 2.727906 3.260320 23 H 3.349201 3.616702 2.399541 2.666188 3.340442 6 7 8 9 10 6 H 0.000000 7 H 2.900583 0.000000 8 H 2.259134 1.800913 0.000000 9 H 4.218087 2.496298 2.597792 0.000000 10 H 2.597667 4.173541 4.217979 4.888425 0.000000 11 C 3.473747 3.391748 2.984953 2.165630 3.394234 12 H 4.504897 4.310983 3.824379 2.506202 4.306495 13 C 2.985177 3.834420 3.473825 3.394207 2.165828 14 H 3.824633 4.932298 4.505018 4.306493 2.506436 15 O 5.653755 4.982713 5.653631 4.113075 4.113507 16 C 4.845911 4.644129 5.350800 4.460696 2.959439 17 O 5.438371 5.698824 6.293110 5.603125 3.114131 18 C 5.350591 4.043489 4.845501 2.958806 4.460789 19 O 6.292558 4.723613 5.437496 3.112938 5.603044 20 C 3.796191 3.260593 4.194397 3.666403 2.560775 21 H 3.667371 3.340596 4.420970 4.403233 2.489822 22 C 4.194257 2.721619 3.796060 2.560701 3.666355 23 H 4.420906 2.232621 3.667420 2.490035 4.403173 11 12 13 14 15 11 C 0.000000 12 H 1.100615 0.000000 13 C 1.397250 2.171734 0.000000 14 H 2.171920 2.508836 1.100625 0.000000 15 O 3.313076 3.456935 3.313114 3.457006 0.000000 16 C 3.398472 3.901527 2.892270 3.082863 1.408976 17 O 4.269755 4.704879 3.468212 3.316516 2.234833 18 C 2.891936 3.082581 3.398264 3.901390 1.408961 19 O 3.467438 3.315724 4.269194 4.704425 2.234845 20 C 3.048457 3.864238 2.706552 3.376219 2.360174 21 H 3.895906 4.817479 3.377697 4.054569 3.343794 22 C 2.706473 3.376237 3.048468 3.864257 2.360163 23 H 3.377744 4.054719 3.896046 4.817605 3.343691 16 17 18 19 20 16 C 0.000000 17 O 1.220573 0.000000 18 C 2.279225 3.406987 0.000000 19 O 3.407006 4.439151 1.220573 0.000000 20 C 1.489203 2.503491 2.329795 3.538335 0.000000 21 H 2.250474 2.931594 3.348730 4.535554 1.092937 22 C 2.329762 3.538302 1.489226 2.503507 1.408420 23 H 3.348627 4.535408 2.250434 2.931590 2.234804 21 22 23 21 H 0.000000 22 C 2.234773 0.000000 23 H 2.697894 1.092939 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 -2.401721 -0.761821 -0.515590 2 6 0 -1.303236 -1.357297 0.297070 3 6 0 -1.303504 1.357076 0.296681 4 6 0 -2.401870 0.761153 -0.515795 5 1 0 -2.352650 -1.144926 -1.569472 6 1 0 -3.376205 -1.129910 -0.087766 7 1 0 -2.353080 1.143874 -1.569826 8 1 0 -3.376355 1.129224 -0.087942 9 1 0 -1.153358 2.444068 0.191329 10 1 0 -1.153152 -2.444357 0.191767 11 6 0 -0.846074 0.698658 1.435947 12 1 0 -0.348783 1.254552 2.245291 13 6 0 -0.845850 -0.698592 1.436227 14 1 0 -0.348389 -1.254284 2.245618 15 8 0 2.154958 0.000360 0.218301 16 6 0 1.467202 -1.139452 -0.243254 17 8 0 1.949951 -2.219268 0.057991 18 6 0 1.466641 1.139773 -0.243357 19 8 0 1.948634 2.219883 0.058047 20 6 0 0.277472 -0.704402 -1.026198 21 1 0 -0.141871 -1.349309 -1.802573 22 6 0 0.277212 0.704018 -1.026409 23 1 0 -0.142133 1.348585 -1.803067 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578057 0.8581305 0.6509798 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6246765433 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: C:\G09W\Scratch\gxx.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=895364. SCF Done: E(RAM1) = -0.515047384550E-01 A.U. after 2 cycles Convg = 0.7252D-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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 11 RMS=5.92D-08 Max=7.50D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.54D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 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 -- -1.55277 -1.45884 -1.44114 -1.36646 -1.22988 Alpha occ. eigenvalues -- -1.19320 -1.18300 -0.97000 -0.89293 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60026 -0.58564 -0.57161 Alpha occ. eigenvalues -- -0.55236 -0.54617 -0.54054 -0.52974 -0.52507 Alpha occ. eigenvalues -- -0.48001 -0.47291 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02871 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09392 0.10659 0.11414 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12817 0.13413 0.13823 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15076 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18342 0.19150 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140046 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083427 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083409 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140033 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.909890 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900618 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.909886 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.900629 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861268 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861297 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.150361 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847291 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 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 C 4.150337 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.847261 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.258672 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.678890 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.265264 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678902 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.265280 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.206891 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826737 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.206873 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.826737 Mulliken atomic charges: 1 1 C -0.140046 2 C -0.083427 3 C -0.083409 4 C -0.140033 5 H 0.090110 6 H 0.099382 7 H 0.090114 8 H 0.099371 9 H 0.138732 10 H 0.138703 11 C -0.150361 12 H 0.152709 13 C -0.150337 14 H 0.152739 15 O -0.258672 16 C 0.321110 17 O -0.265264 18 C 0.321098 19 O -0.265280 20 C -0.206891 21 H 0.173263 22 C -0.206873 23 H 0.173263 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049446 2 C 0.055276 3 C 0.055323 4 C 0.049452 11 C 0.002348 13 C 0.002402 15 O -0.258672 16 C 0.321110 17 O -0.265264 18 C 0.321098 19 O -0.265280 20 C -0.033628 22 C -0.033610 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.041939 2 C -0.066414 3 C -0.066520 4 C -0.041899 5 H 0.036091 6 H 0.050502 7 H 0.036099 8 H 0.050491 9 H 0.098171 10 H 0.098132 11 C -0.188976 12 H 0.147440 13 C -0.189013 14 H 0.147478 15 O -0.809738 16 C 1.114995 17 O -0.711022 18 C 1.114864 19 O -0.710964 20 C -0.150751 21 H 0.116800 22 C -0.150619 23 H 0.116793 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.044654 2 C 0.031718 3 C 0.031651 4 C 0.044690 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.041536 12 H 0.000000 13 C -0.041535 14 H 0.000000 15 O -0.809738 16 C 1.114995 17 O -0.711022 18 C 1.114864 19 O -0.710964 20 C -0.033951 21 H 0.000000 22 C -0.033826 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8566 Y= -0.0014 Z= -1.9284 Tot= 6.1659 N-N= 4.686246765433D+02 E-N=-8.394528155351D+02 KE=-4.711707437426D+01 Exact polarizability: 98.589 -0.011 121.590 -0.850 0.002 82.632 Approx polarizability: 66.325 -0.015 116.023 -0.817 0.003 72.232 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.4317 -1.0171 -0.5282 -0.0104 0.3346 1.4579 Low frequencies --- 1.7207 62.5038 111.7524 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -806.4317 62.5036 111.7524 Red. masses -- 6.7029 4.3337 6.8007 Frc consts -- 2.5683 0.0100 0.0500 IR Inten -- 71.5631 1.5338 3.4378 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.00 0.07 2 6 -0.24 -0.07 0.25 0.09 0.03 0.12 0.13 0.00 -0.05 3 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 0.13 0.00 -0.05 4 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 0.00 0.07 5 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.07 0.00 0.06 6 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 0.09 0.00 0.17 7 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.06 0.00 0.06 8 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.00 0.17 9 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.12 0.00 -0.07 10 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.12 0.00 -0.07 11 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 0.27 0.00 -0.11 12 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.37 0.00 -0.17 13 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 0.27 0.00 -0.11 14 1 0.22 0.05 -0.10 0.11 0.27 0.09 0.38 0.00 -0.17 15 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 16 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 -0.11 0.00 0.01 17 8 -0.01 0.00 0.00 -0.03 -0.06 -0.19 -0.21 -0.01 0.15 18 6 0.02 0.00 0.01 0.02 -0.02 0.08 -0.11 0.00 0.01 19 8 -0.01 0.00 0.00 0.03 -0.06 0.19 -0.20 0.01 0.15 20 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 0.01 0.00 -0.17 21 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 -0.01 -0.17 22 6 0.23 -0.12 -0.23 0.02 0.06 0.03 0.01 0.00 -0.17 23 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.01 -0.17 4 5 6 A A A Frequencies -- 113.6346 166.3931 188.0191 Red. masses -- 7.1832 15.5224 2.2240 Frc consts -- 0.0546 0.2532 0.0463 IR Inten -- 0.2329 0.9943 0.4171 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.14 -0.02 0.01 0.00 0.02 -0.13 0.01 0.12 2 6 -0.11 0.07 0.06 0.02 0.00 0.00 -0.09 -0.05 0.02 3 6 0.11 0.07 -0.06 0.02 0.00 0.00 0.09 -0.05 -0.02 4 6 0.02 0.14 0.02 0.01 0.00 0.02 0.13 0.01 -0.12 5 1 0.06 0.16 -0.02 -0.01 0.00 0.02 -0.38 -0.17 0.18 6 1 -0.07 0.16 -0.11 0.01 0.00 0.04 -0.11 0.24 0.37 7 1 -0.06 0.16 0.02 -0.01 0.00 0.02 0.38 -0.17 -0.18 8 1 0.07 0.16 0.12 0.01 0.00 0.04 0.11 0.24 -0.37 9 1 0.24 0.05 -0.13 0.01 0.00 -0.01 0.11 -0.05 0.03 10 1 -0.23 0.05 0.13 0.01 0.00 -0.01 -0.11 -0.05 -0.03 11 6 0.07 0.08 -0.04 0.05 0.00 -0.01 0.02 -0.08 0.00 12 1 0.15 0.07 -0.08 0.07 0.00 -0.03 0.00 -0.09 0.02 13 6 -0.07 0.08 0.04 0.05 0.00 -0.01 -0.02 -0.08 0.00 14 1 -0.15 0.07 0.08 0.07 0.00 -0.03 0.00 -0.09 -0.02 15 8 0.00 -0.01 0.00 -0.44 0.00 0.64 0.00 0.03 0.00 16 6 0.11 -0.08 -0.02 -0.07 0.00 0.08 -0.01 0.03 0.00 17 8 0.32 -0.02 -0.15 0.21 0.01 -0.36 0.01 0.04 -0.01 18 6 -0.11 -0.08 0.02 -0.07 0.00 0.08 0.01 0.03 0.00 19 8 -0.32 -0.02 0.15 0.21 -0.01 -0.36 -0.01 0.04 0.01 20 6 0.02 -0.18 0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 21 1 0.02 -0.26 0.12 0.04 0.00 -0.04 -0.06 0.02 0.04 22 6 -0.02 -0.18 -0.05 0.00 0.00 -0.02 0.01 0.02 0.00 23 1 -0.02 -0.26 -0.12 0.04 0.00 -0.04 0.06 0.02 -0.04 7 8 9 A A A Frequencies -- 221.7425 241.4214 340.3346 Red. masses -- 4.0724 3.2237 3.0418 Frc consts -- 0.1180 0.1107 0.2076 IR Inten -- 4.6898 0.6143 0.4175 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 -0.07 -0.02 0.07 0.06 -0.07 0.00 0.11 2 6 0.10 0.00 0.09 0.16 0.08 -0.15 0.08 0.03 -0.07 3 6 0.10 0.00 0.09 -0.16 0.08 0.15 0.08 -0.03 -0.07 4 6 0.22 0.00 -0.07 0.02 0.07 -0.06 -0.07 0.00 0.11 5 1 0.36 0.00 -0.06 -0.28 -0.01 0.08 -0.28 -0.01 0.11 6 1 0.15 0.01 -0.21 0.09 0.13 0.35 0.03 0.00 0.33 7 1 0.36 0.00 -0.06 0.28 -0.01 -0.08 -0.28 0.01 0.11 8 1 0.15 -0.01 -0.22 -0.09 0.13 -0.35 0.03 0.00 0.33 9 1 0.14 0.00 0.11 -0.16 0.08 0.20 0.21 -0.06 -0.15 10 1 0.14 0.00 0.11 0.16 0.08 -0.20 0.21 0.06 -0.15 11 6 -0.09 0.00 0.17 -0.12 0.02 0.08 -0.15 0.00 0.05 12 1 -0.24 0.00 0.26 -0.23 0.00 0.17 -0.31 0.00 0.15 13 6 -0.09 0.00 0.17 0.12 0.02 -0.08 -0.15 0.00 0.05 14 1 -0.24 0.00 0.26 0.24 0.00 -0.17 -0.31 0.00 0.15 15 8 -0.07 0.00 -0.02 0.00 -0.03 0.00 -0.03 0.00 0.03 16 6 -0.05 0.00 -0.05 0.03 -0.05 0.02 0.04 0.00 -0.06 17 8 -0.10 -0.02 -0.05 0.05 -0.03 0.04 0.03 0.02 0.04 18 6 -0.05 0.00 -0.05 -0.03 -0.05 -0.02 0.04 0.00 -0.06 19 8 -0.10 0.02 -0.05 -0.05 -0.03 -0.04 0.03 -0.02 0.04 20 6 -0.02 0.00 -0.07 0.00 -0.07 0.01 0.09 0.00 -0.14 21 1 -0.04 -0.01 -0.05 0.08 -0.06 -0.05 0.07 0.00 -0.13 22 6 -0.02 0.00 -0.07 0.00 -0.07 -0.01 0.09 0.00 -0.14 23 1 -0.04 0.01 -0.05 -0.08 -0.06 0.05 0.07 0.00 -0.13 10 11 12 A A A Frequencies -- 392.2963 447.4511 492.4127 Red. masses -- 10.8556 7.7037 2.1131 Frc consts -- 0.9843 0.9087 0.3019 IR Inten -- 18.4976 0.2204 0.3105 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.05 0.00 0.04 0.03 0.01 -0.01 0.01 2 6 -0.03 -0.01 0.06 -0.06 0.00 0.07 0.09 0.03 -0.06 3 6 -0.03 0.01 0.06 0.06 0.00 -0.07 -0.09 0.03 0.06 4 6 0.05 0.00 -0.05 0.00 0.04 -0.03 -0.01 -0.01 -0.01 5 1 0.17 0.01 -0.05 0.03 0.01 0.04 -0.14 -0.04 0.02 6 1 -0.01 0.00 -0.18 -0.02 0.08 0.01 0.09 -0.01 0.19 7 1 0.17 -0.01 -0.05 -0.03 0.01 -0.04 0.14 -0.04 -0.02 8 1 -0.01 0.00 -0.18 0.02 0.08 -0.01 -0.09 -0.01 -0.19 9 1 -0.10 0.02 0.12 0.02 0.02 -0.02 -0.13 0.03 0.06 10 1 -0.10 -0.02 0.12 -0.02 0.02 0.02 0.13 0.03 -0.06 11 6 0.04 0.00 0.03 -0.03 0.02 0.00 0.17 -0.01 -0.08 12 1 0.07 0.00 0.01 -0.10 0.06 0.02 0.53 -0.06 -0.26 13 6 0.04 0.00 0.03 0.03 0.02 0.00 -0.17 -0.01 0.08 14 1 0.07 0.00 0.01 0.10 0.06 -0.02 -0.53 -0.06 0.26 15 8 -0.25 0.00 -0.15 0.00 -0.07 0.00 0.00 -0.01 0.00 16 6 -0.14 -0.01 -0.11 0.13 -0.08 -0.29 0.00 -0.01 -0.02 17 8 0.32 0.28 0.22 0.03 0.01 0.16 0.01 0.00 0.02 18 6 -0.14 0.01 -0.11 -0.13 -0.08 0.29 0.00 -0.01 0.02 19 8 0.32 -0.28 0.22 -0.03 0.01 -0.16 -0.01 0.00 -0.02 20 6 -0.17 -0.02 -0.10 0.20 0.02 -0.32 0.00 0.01 -0.02 21 1 -0.20 0.01 -0.11 0.09 0.18 -0.37 0.03 0.05 -0.07 22 6 -0.17 0.02 -0.10 -0.20 0.02 0.32 0.00 0.01 0.02 23 1 -0.20 -0.01 -0.11 -0.09 0.18 0.37 -0.03 0.05 0.07 13 14 15 A A A Frequencies -- 549.6343 583.2016 600.6006 Red. masses -- 6.4140 5.5383 5.4329 Frc consts -- 1.1416 1.1099 1.1547 IR Inten -- 11.8664 0.8255 0.7981 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.09 -0.06 0.18 0.20 0.12 -0.15 0.03 -0.11 2 6 -0.04 0.02 -0.04 0.09 -0.06 0.12 -0.05 0.31 0.02 3 6 0.04 0.02 0.04 -0.09 -0.06 -0.12 -0.05 -0.31 0.02 4 6 0.06 -0.09 0.06 -0.18 0.20 -0.12 -0.15 -0.03 -0.11 5 1 -0.05 -0.05 -0.07 0.28 0.17 0.12 0.11 -0.03 -0.08 6 1 -0.08 -0.10 -0.12 0.19 0.14 0.08 -0.16 -0.13 -0.28 7 1 0.05 -0.05 0.07 -0.28 0.17 -0.12 0.11 0.03 -0.08 8 1 0.08 -0.10 0.12 -0.19 0.14 -0.08 -0.16 0.13 -0.28 9 1 -0.03 0.02 -0.02 0.06 -0.06 0.06 -0.07 -0.30 0.00 10 1 0.03 0.02 0.02 -0.06 -0.06 -0.06 -0.07 0.30 0.00 11 6 0.01 0.06 0.06 -0.10 -0.18 -0.17 0.11 -0.02 0.19 12 1 -0.05 0.02 0.12 -0.09 -0.04 -0.26 0.15 0.19 0.00 13 6 -0.01 0.06 -0.06 0.10 -0.18 0.17 0.11 0.02 0.19 14 1 0.05 0.02 -0.12 0.09 -0.04 0.26 0.15 -0.19 0.01 15 8 0.00 -0.20 0.00 0.00 -0.06 0.00 -0.01 0.00 0.06 16 6 -0.23 -0.13 -0.04 -0.09 -0.04 0.00 0.07 0.00 -0.08 17 8 0.19 0.09 0.09 0.05 0.03 0.02 -0.02 -0.01 0.02 18 6 0.23 -0.13 0.04 0.09 -0.04 0.00 0.07 0.00 -0.08 19 8 -0.19 0.09 -0.09 -0.05 0.03 -0.02 -0.02 0.01 0.02 20 6 -0.19 0.13 -0.01 -0.06 0.05 0.02 0.04 -0.01 -0.05 21 1 -0.32 0.33 -0.11 -0.12 0.09 0.01 0.06 0.00 -0.06 22 6 0.19 0.13 0.01 0.06 0.05 -0.02 0.04 0.01 -0.05 23 1 0.32 0.33 0.11 0.12 0.09 -0.01 0.06 0.00 -0.06 16 17 18 A A A Frequencies -- 677.8529 698.3331 732.2461 Red. masses -- 7.2696 12.1328 5.8969 Frc consts -- 1.9680 3.4861 1.8629 IR Inten -- 6.6352 1.3926 5.9278 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 0.02 2 6 0.03 0.11 -0.02 0.00 -0.02 0.00 -0.03 0.01 0.02 3 6 0.03 -0.11 -0.02 0.00 0.02 0.00 0.03 0.01 -0.02 4 6 -0.02 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 -0.02 5 1 -0.03 -0.04 0.00 0.01 0.00 0.00 0.02 -0.03 0.03 6 1 0.02 -0.01 0.04 0.00 0.00 0.00 -0.02 0.02 0.01 7 1 -0.03 0.04 0.00 0.01 0.00 0.00 -0.02 -0.03 -0.03 8 1 0.02 0.01 0.04 0.00 0.00 0.00 0.02 0.02 -0.01 9 1 0.21 -0.15 -0.18 0.00 0.02 0.02 -0.15 0.05 0.12 10 1 0.21 0.15 -0.18 0.00 -0.02 0.02 0.15 0.05 -0.12 11 6 0.01 0.01 0.05 0.00 0.00 -0.01 0.01 0.00 -0.01 12 1 0.02 0.06 0.00 -0.01 -0.01 0.00 0.02 0.01 -0.01 13 6 0.01 -0.01 0.05 0.00 0.00 -0.01 -0.01 0.00 0.01 14 1 0.02 -0.06 0.00 -0.01 0.01 0.00 -0.02 0.01 0.01 15 8 0.13 0.00 -0.18 0.33 0.00 0.26 0.00 -0.02 0.00 16 6 -0.26 0.04 0.36 0.06 0.39 -0.06 -0.09 -0.05 0.31 17 8 0.05 0.06 -0.09 -0.13 0.37 -0.06 0.09 -0.10 -0.03 18 6 -0.26 -0.04 0.36 0.06 -0.39 -0.06 0.09 -0.05 -0.31 19 8 0.05 -0.06 -0.09 -0.13 -0.37 -0.06 -0.09 -0.10 0.03 20 6 0.05 0.03 -0.11 -0.11 0.03 -0.04 0.22 0.17 -0.11 21 1 0.31 -0.09 -0.15 0.01 -0.25 0.13 0.41 0.19 -0.20 22 6 0.05 -0.03 -0.11 -0.11 -0.03 -0.04 -0.22 0.17 0.11 23 1 0.31 0.09 -0.15 0.01 0.25 0.13 -0.41 0.19 0.20 19 20 21 A A A Frequencies -- 773.3582 800.3067 801.8463 Red. masses -- 6.3599 1.2578 1.1395 Frc consts -- 2.2411 0.4746 0.4317 IR Inten -- 2.3055 1.0608 62.4252 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 2 6 0.02 -0.02 -0.01 0.00 -0.04 0.00 0.01 0.00 0.00 3 6 -0.02 -0.02 0.01 0.00 0.04 0.00 0.01 0.00 0.00 4 6 -0.02 0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 5 1 -0.03 0.00 0.01 0.35 0.26 -0.02 0.13 0.08 -0.01 6 1 0.04 0.01 0.06 -0.11 -0.24 -0.34 -0.03 -0.07 -0.12 7 1 0.03 0.00 -0.01 0.35 -0.26 -0.02 0.13 -0.08 -0.01 8 1 -0.04 0.01 -0.06 -0.11 0.24 -0.34 -0.03 0.07 -0.12 9 1 0.13 -0.05 -0.12 -0.07 0.05 0.03 0.39 -0.08 -0.27 10 1 -0.13 -0.05 0.12 -0.07 -0.05 0.03 0.39 0.08 -0.27 11 6 0.00 0.03 0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 12 1 0.04 0.03 -0.01 -0.12 -0.02 0.07 0.40 -0.06 -0.22 13 6 0.00 0.03 -0.02 0.01 0.01 -0.02 -0.06 -0.01 0.01 14 1 -0.04 0.03 0.01 -0.12 0.02 0.07 0.40 0.06 -0.22 15 8 0.00 0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 16 6 -0.25 0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 -0.05 0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.25 0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 19 8 0.05 0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 -0.27 -0.23 0.01 -0.02 -0.02 -0.01 0.01 0.03 21 1 0.19 -0.26 -0.34 0.23 0.03 -0.19 -0.07 0.01 0.05 22 6 0.01 -0.27 0.24 0.01 0.02 -0.02 -0.01 -0.01 0.03 23 1 -0.19 -0.26 0.34 0.23 -0.03 -0.19 -0.07 -0.01 0.05 22 23 24 A A A Frequencies -- 879.7106 895.7667 973.9944 Red. masses -- 1.5256 1.1396 1.5941 Frc consts -- 0.6956 0.5387 0.8910 IR Inten -- 1.6603 15.7535 0.1939 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.01 -0.02 0.00 0.01 -0.07 -0.03 0.01 2 6 0.02 -0.08 -0.02 0.02 0.02 -0.01 0.01 0.08 -0.01 3 6 -0.02 -0.08 0.02 0.02 -0.02 -0.01 -0.01 0.08 0.01 4 6 -0.07 0.02 0.01 -0.02 0.00 0.01 0.07 -0.03 -0.01 5 1 -0.12 0.02 -0.01 0.06 0.09 -0.03 0.09 -0.07 0.02 6 1 0.15 0.02 0.19 -0.01 -0.11 -0.09 -0.12 -0.03 -0.14 7 1 0.12 0.02 0.01 0.06 -0.09 -0.03 -0.09 -0.07 -0.02 8 1 -0.15 0.02 -0.20 -0.01 0.11 -0.09 0.12 -0.03 0.14 9 1 0.45 -0.18 -0.37 0.21 -0.06 -0.19 0.32 0.01 -0.14 10 1 -0.45 -0.18 0.37 0.21 0.06 -0.19 -0.31 0.01 0.14 11 6 -0.01 0.05 0.08 0.05 0.01 -0.04 -0.10 -0.04 -0.03 12 1 0.17 0.01 -0.01 -0.35 0.05 0.18 0.22 -0.05 -0.21 13 6 0.01 0.05 -0.08 0.05 -0.01 -0.04 0.10 -0.04 0.03 14 1 -0.17 0.01 0.01 -0.35 -0.05 0.18 -0.22 -0.05 0.21 15 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.02 0.00 16 6 0.01 0.00 0.01 -0.01 0.00 0.01 0.02 0.00 0.00 17 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 6 -0.01 0.00 -0.01 -0.01 0.00 0.01 -0.02 0.00 0.00 19 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 6 0.01 0.04 0.00 0.00 0.02 0.02 -0.05 0.00 0.01 21 1 -0.02 0.06 0.01 -0.35 -0.09 0.31 0.30 0.16 -0.31 22 6 -0.01 0.04 0.00 0.00 -0.02 0.02 0.05 0.00 -0.01 23 1 0.01 0.06 0.00 -0.35 0.09 0.31 -0.30 0.15 0.31 25 26 27 A A A Frequencies -- 980.7496 982.8767 995.1572 Red. masses -- 1.3122 1.4258 1.9022 Frc consts -- 0.7436 0.8115 1.1099 IR Inten -- 1.7803 6.1725 0.0630 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.03 0.02 0.00 -0.01 0.00 0.04 0.08 2 6 0.06 0.04 -0.05 0.02 0.02 -0.01 0.00 -0.12 0.00 3 6 0.06 -0.04 -0.05 -0.02 0.02 0.01 0.00 -0.12 0.00 4 6 0.01 -0.03 0.03 -0.02 -0.01 0.01 0.00 0.04 -0.08 5 1 0.05 0.18 -0.03 -0.02 -0.03 0.00 0.24 0.06 0.08 6 1 0.07 -0.16 -0.01 0.04 -0.02 0.06 -0.11 0.13 -0.14 7 1 0.05 -0.18 -0.03 0.02 -0.03 0.00 -0.24 0.06 -0.08 8 1 0.07 0.16 -0.01 -0.04 -0.01 -0.06 0.11 0.13 0.14 9 1 -0.38 0.05 0.23 0.19 -0.03 -0.14 -0.26 -0.06 0.14 10 1 -0.38 -0.05 0.23 -0.20 -0.03 0.14 0.27 -0.06 -0.14 11 6 -0.05 0.00 0.00 0.11 -0.02 -0.06 0.04 0.06 0.08 12 1 0.19 -0.01 -0.15 -0.49 0.03 0.26 0.10 0.08 0.02 13 6 -0.05 0.00 0.00 -0.11 -0.02 0.06 -0.04 0.06 -0.08 14 1 0.18 0.01 -0.14 0.49 0.03 -0.26 -0.10 0.08 -0.02 15 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 0.02 0.01 0.00 0.00 0.02 0.00 -0.01 17 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 -0.01 0.00 0.02 -0.01 0.00 0.00 -0.02 0.00 0.01 19 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.01 0.00 -0.03 -0.03 0.00 0.02 -0.06 -0.01 0.04 21 1 -0.24 -0.18 0.27 0.21 0.11 -0.21 0.33 0.15 -0.31 22 6 0.01 0.00 -0.03 0.03 0.00 -0.02 0.06 -0.01 -0.04 23 1 -0.24 0.18 0.26 -0.22 0.11 0.22 -0.33 0.15 0.31 28 29 30 A A A Frequencies -- 1058.7634 1060.3757 1071.3464 Red. masses -- 2.1780 1.6510 1.9863 Frc consts -- 1.4385 1.0938 1.3432 IR Inten -- 1.7679 2.3015 7.1677 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.14 0.07 -0.01 -0.01 0.12 -0.03 0.00 0.04 2 6 -0.07 0.07 -0.02 0.04 0.04 -0.04 0.04 -0.01 -0.02 3 6 -0.07 -0.07 -0.02 -0.04 0.04 0.04 -0.04 -0.01 0.02 4 6 0.10 -0.14 0.07 0.01 -0.01 -0.12 0.02 0.00 -0.04 5 1 0.08 0.18 0.04 0.40 -0.13 0.16 0.11 0.04 0.02 6 1 0.08 0.17 0.08 -0.11 -0.08 -0.20 -0.09 0.00 -0.15 7 1 0.08 -0.18 0.04 -0.40 -0.13 -0.16 -0.11 0.04 -0.02 8 1 0.08 -0.17 0.08 0.11 -0.07 0.20 0.09 0.01 0.15 9 1 -0.25 -0.09 -0.45 0.22 -0.01 -0.08 0.04 -0.03 -0.04 10 1 -0.25 0.09 -0.45 -0.21 -0.01 0.08 -0.04 -0.03 0.04 11 6 -0.01 0.02 -0.02 0.05 0.00 0.04 0.02 0.00 0.00 12 1 -0.09 0.16 -0.08 0.03 -0.20 0.18 -0.03 0.02 0.02 13 6 -0.01 -0.02 -0.02 -0.05 0.00 -0.04 -0.02 0.00 0.00 14 1 -0.09 -0.16 -0.08 -0.03 -0.20 -0.18 0.03 0.02 -0.02 15 8 -0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.17 0.00 16 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.03 -0.03 0.05 17 8 -0.01 0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 18 6 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.03 -0.03 -0.05 19 8 -0.01 -0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 20 6 0.03 0.01 0.05 0.04 0.02 -0.01 -0.06 -0.03 -0.09 21 1 0.05 0.20 -0.11 -0.06 -0.19 0.22 -0.56 0.30 -0.08 22 6 0.03 -0.01 0.05 -0.04 0.02 0.00 0.06 -0.03 0.09 23 1 0.05 -0.20 -0.11 0.06 -0.19 -0.22 0.56 0.30 0.08 31 32 33 A A A Frequencies -- 1094.1034 1099.5641 1099.6912 Red. masses -- 1.5986 2.3326 1.7801 Frc consts -- 1.1275 1.6617 1.2684 IR Inten -- 5.1867 7.7876 13.9796 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.02 0.01 0.02 0.00 0.10 -0.01 0.02 2 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 0.03 3 6 0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 -0.03 4 6 -0.03 0.03 -0.02 0.01 -0.02 0.01 -0.10 -0.01 -0.02 5 1 -0.06 0.05 -0.05 -0.01 0.03 -0.01 0.08 -0.25 0.10 6 1 0.05 -0.19 0.01 -0.01 0.03 -0.03 0.23 -0.18 0.22 7 1 -0.06 -0.05 -0.05 -0.01 -0.03 0.00 -0.08 -0.25 -0.10 8 1 0.05 0.19 0.01 -0.01 -0.03 -0.03 -0.23 -0.18 -0.22 9 1 -0.03 0.03 0.16 -0.03 0.00 -0.05 -0.05 0.11 0.16 10 1 -0.03 -0.03 0.16 -0.03 0.00 -0.05 0.05 0.11 -0.16 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 12 1 0.02 -0.03 0.01 0.00 0.02 -0.01 0.14 -0.34 0.19 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 14 1 0.02 0.03 0.01 0.00 -0.01 -0.01 -0.14 -0.34 -0.19 15 8 -0.03 0.00 -0.02 0.16 0.00 0.10 0.00 0.06 0.00 16 6 -0.03 0.02 -0.01 0.00 -0.04 0.03 0.00 -0.01 0.00 17 8 -0.02 0.05 -0.02 0.04 -0.06 0.02 0.00 -0.02 0.00 18 6 -0.03 -0.02 -0.01 0.00 0.04 0.03 0.00 -0.01 0.00 19 8 -0.02 -0.05 -0.02 0.04 0.06 0.02 0.00 -0.02 0.00 20 6 0.11 0.03 0.06 -0.12 0.01 -0.10 -0.04 -0.02 0.01 21 1 -0.27 0.55 -0.16 -0.43 0.42 -0.28 0.01 0.12 -0.14 22 6 0.11 -0.03 0.06 -0.12 -0.01 -0.10 0.04 -0.02 -0.01 23 1 -0.27 -0.55 -0.16 -0.42 -0.42 -0.28 -0.02 0.12 0.14 34 35 36 A A A Frequencies -- 1165.4318 1170.7260 1182.0037 Red. masses -- 1.2127 1.1504 1.2219 Frc consts -- 0.9704 0.9290 1.0058 IR Inten -- 1.6770 1.5692 0.7476 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.04 0.00 -0.07 0.04 -0.02 0.02 2 6 0.01 0.04 -0.02 0.02 0.00 0.00 -0.05 0.04 0.01 3 6 0.01 -0.04 -0.02 -0.02 0.00 0.00 -0.05 -0.04 0.01 4 6 0.00 0.00 0.05 -0.04 0.00 0.07 0.04 0.02 0.02 5 1 0.26 -0.35 0.19 0.05 -0.41 0.09 0.00 0.11 -0.03 6 1 -0.22 0.36 -0.16 -0.16 0.51 -0.07 0.12 -0.14 0.11 7 1 0.26 0.35 0.19 -0.05 -0.41 -0.09 0.00 -0.11 -0.03 8 1 -0.22 -0.36 -0.16 0.16 0.51 0.07 0.12 0.14 0.11 9 1 0.05 -0.03 0.19 -0.09 0.00 -0.12 0.28 -0.05 0.34 10 1 0.05 0.03 0.19 0.09 0.00 0.12 0.28 0.05 0.34 11 6 -0.02 -0.03 -0.04 0.00 -0.01 0.00 -0.01 -0.02 -0.04 12 1 -0.03 -0.01 -0.05 0.01 -0.05 0.02 -0.13 0.38 -0.25 13 6 -0.02 0.03 -0.04 0.00 -0.01 0.00 -0.01 0.02 -0.04 14 1 -0.03 0.01 -0.05 -0.01 -0.05 -0.02 -0.13 -0.38 -0.25 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 21 1 -0.12 0.06 0.03 -0.03 0.00 0.01 0.06 0.00 -0.04 22 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 23 1 -0.12 -0.06 0.03 0.03 0.00 -0.01 0.06 0.00 -0.04 37 38 39 A A A Frequencies -- 1201.5188 1204.1116 1208.9116 Red. masses -- 1.4146 1.1509 3.0572 Frc consts -- 1.2032 0.9831 2.6324 IR Inten -- 1.1244 33.5072 233.6279 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.00 -0.02 0.01 0.01 -0.02 0.01 0.00 2 6 0.03 -0.08 -0.02 0.00 0.01 0.02 0.02 0.00 0.00 3 6 0.03 0.08 -0.02 -0.01 0.01 -0.02 -0.02 0.00 0.00 4 6 -0.02 0.04 0.00 0.02 0.01 -0.01 0.02 0.01 0.00 5 1 -0.02 -0.07 0.01 -0.06 0.21 -0.06 -0.02 0.13 -0.04 6 1 -0.13 0.11 -0.13 -0.01 -0.01 0.00 -0.03 0.04 -0.01 7 1 -0.02 0.08 0.01 0.06 0.21 0.06 0.02 0.13 0.04 8 1 -0.13 -0.12 -0.13 0.01 -0.01 0.00 0.03 0.04 0.01 9 1 -0.14 0.09 -0.16 -0.32 0.01 -0.46 -0.19 0.00 -0.31 10 1 -0.14 -0.09 -0.15 0.33 0.01 0.46 0.19 0.00 0.31 11 6 0.02 0.05 0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 12 1 -0.04 0.56 -0.24 0.06 -0.30 0.15 0.02 -0.15 0.08 13 6 0.02 -0.05 0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 14 1 -0.04 -0.56 -0.24 -0.06 -0.30 -0.14 -0.02 -0.14 -0.08 15 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 16 6 0.00 0.00 0.00 0.03 0.03 0.02 -0.12 -0.14 -0.10 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.01 18 6 0.00 0.00 0.00 -0.03 0.03 -0.02 0.12 -0.14 0.10 19 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.01 20 6 0.02 -0.01 0.00 -0.01 -0.01 -0.01 0.01 0.05 0.02 21 1 -0.07 0.00 0.04 -0.04 0.08 -0.06 0.33 -0.33 0.16 22 6 0.02 0.01 0.00 0.01 -0.01 0.01 -0.01 0.05 -0.02 23 1 -0.07 0.01 0.04 0.04 0.08 0.06 -0.32 -0.33 -0.16 40 41 42 A A A Frequencies -- 1240.4048 1306.5697 1335.6680 Red. masses -- 1.1163 2.8467 1.3215 Frc consts -- 1.0120 2.8632 1.3891 IR Inten -- 2.6939 10.9687 0.0582 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 2 6 0.00 -0.02 -0.01 0.02 0.00 0.00 -0.05 0.02 -0.06 3 6 0.00 0.02 -0.01 -0.02 0.00 0.00 0.05 0.02 0.06 4 6 0.00 -0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 5 1 -0.25 0.39 -0.14 -0.02 0.01 -0.01 0.15 -0.22 0.10 6 1 -0.19 0.35 -0.16 -0.04 0.03 -0.05 0.11 -0.21 0.07 7 1 -0.25 -0.39 -0.14 0.02 0.01 0.01 -0.15 -0.22 -0.10 8 1 -0.19 -0.35 -0.16 0.04 0.03 0.05 -0.11 -0.21 -0.07 9 1 0.17 0.01 0.20 0.05 -0.01 0.02 -0.21 0.02 -0.30 10 1 0.17 -0.01 0.20 -0.05 -0.01 -0.02 0.21 0.02 0.30 11 6 0.01 -0.01 0.02 0.00 0.01 -0.01 0.01 -0.06 0.04 12 1 0.02 -0.04 0.04 0.01 -0.08 0.05 -0.07 0.39 -0.22 13 6 0.01 0.01 0.02 0.00 0.01 0.01 -0.01 -0.06 -0.04 14 1 0.02 0.04 0.03 -0.01 -0.08 -0.05 0.07 0.39 0.22 15 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.08 -0.04 -0.05 -0.01 0.00 0.00 17 8 0.00 0.00 0.00 -0.02 0.05 -0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.08 -0.04 0.05 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.02 0.05 0.01 0.00 0.00 0.00 20 6 0.02 -0.01 0.00 0.19 -0.08 0.16 0.01 -0.01 0.01 21 1 -0.03 0.00 0.02 -0.23 0.56 -0.17 -0.03 0.04 -0.01 22 6 0.02 0.01 0.00 -0.19 -0.08 -0.16 -0.01 -0.01 -0.01 23 1 -0.03 0.00 0.02 0.23 0.56 0.17 0.03 0.04 0.01 43 44 45 A A A Frequencies -- 1391.4222 1391.4932 1403.8410 Red. masses -- 1.1132 8.0438 1.4330 Frc consts -- 1.2698 9.1764 1.6640 IR Inten -- 2.6516 207.5571 10.5435 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.02 0.02 -0.01 0.01 -0.08 0.08 -0.05 2 6 -0.01 0.02 -0.01 0.00 0.01 0.01 0.02 -0.04 0.00 3 6 0.01 0.02 0.01 0.00 -0.01 0.01 0.02 0.04 0.00 4 6 0.03 -0.05 0.02 0.02 0.00 0.01 -0.08 -0.08 -0.05 5 1 0.44 0.24 -0.08 -0.14 -0.05 0.01 0.48 0.12 -0.03 6 1 0.07 0.25 0.41 -0.02 -0.08 -0.13 0.11 0.17 0.42 7 1 -0.44 0.24 0.08 -0.17 0.06 0.02 0.48 -0.12 -0.03 8 1 -0.07 0.25 -0.41 -0.02 0.09 -0.15 0.11 -0.17 0.42 9 1 0.02 0.01 0.01 -0.03 -0.01 -0.02 0.10 0.04 0.10 10 1 -0.02 0.01 -0.01 -0.03 0.01 -0.02 0.10 -0.04 0.10 11 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.02 0.02 12 1 -0.01 0.04 -0.03 0.00 -0.01 -0.01 0.01 0.04 0.00 13 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.02 0.02 14 1 0.01 0.04 0.03 0.00 0.01 -0.01 0.01 -0.04 0.00 15 8 0.00 0.00 0.00 -0.28 0.00 -0.19 -0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.34 0.22 0.24 0.02 0.01 0.01 17 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.34 -0.22 0.24 0.02 -0.01 0.01 19 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.12 0.02 -0.08 0.00 0.00 -0.01 21 1 -0.03 0.02 0.00 -0.23 0.24 -0.18 -0.04 0.02 0.00 22 6 0.00 0.00 0.00 -0.12 -0.02 -0.08 0.00 0.00 -0.01 23 1 0.03 0.02 0.00 -0.23 -0.24 -0.18 -0.04 -0.02 0.00 46 47 48 A A A Frequencies -- 1408.2245 1441.4013 1480.1614 Red. masses -- 2.1022 2.3167 5.6595 Frc consts -- 2.4562 2.8359 7.3055 IR Inten -- 1.5181 3.1210 98.3470 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.21 -0.02 0.14 -0.11 0.11 -0.05 0.00 -0.02 2 6 0.03 -0.05 0.01 -0.07 0.08 -0.04 0.15 0.06 0.07 3 6 0.03 0.05 0.01 0.07 0.08 0.04 0.15 -0.06 0.07 4 6 -0.03 -0.21 -0.02 -0.14 -0.11 -0.11 -0.05 0.00 -0.02 5 1 -0.21 -0.37 0.16 -0.26 0.35 -0.10 -0.08 0.10 -0.05 6 1 0.05 -0.34 -0.25 -0.17 0.30 -0.19 -0.13 0.16 -0.09 7 1 -0.21 0.37 0.16 0.26 0.35 0.10 -0.08 -0.10 -0.05 8 1 0.05 0.34 -0.25 0.17 0.30 0.19 -0.13 -0.16 -0.09 9 1 0.18 0.04 0.16 -0.01 0.07 -0.06 -0.12 -0.01 0.11 10 1 0.18 -0.04 0.16 0.01 0.07 0.06 -0.12 0.01 0.11 11 6 0.00 0.01 0.00 0.01 -0.05 0.04 -0.04 0.14 -0.08 12 1 0.00 0.07 -0.03 -0.03 0.24 -0.13 -0.05 0.06 -0.01 13 6 0.00 -0.01 0.00 -0.01 -0.05 -0.04 -0.04 -0.14 -0.08 14 1 0.00 -0.07 -0.03 0.03 0.24 0.13 -0.05 -0.06 -0.01 15 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 18 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 0.37 0.04 21 1 0.02 -0.01 0.00 0.00 0.01 -0.01 0.43 0.07 0.01 22 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 -0.37 0.04 23 1 0.02 0.01 0.00 0.00 0.01 0.01 0.43 -0.07 0.01 49 50 51 A A A Frequencies -- 1544.9539 1672.4608 1695.2318 Red. masses -- 4.5395 9.5415 8.4343 Frc consts -- 6.3839 15.7245 14.2809 IR Inten -- 2.7822 13.4806 18.2344 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 -0.06 -0.03 -0.01 -0.01 -0.07 0.01 -0.06 2 6 0.15 0.01 0.23 0.12 0.13 0.17 0.21 0.13 0.34 3 6 0.15 -0.01 0.23 0.12 -0.13 0.17 -0.21 0.14 -0.34 4 6 -0.06 -0.03 -0.06 -0.03 0.01 -0.01 0.07 0.01 0.06 5 1 -0.10 0.13 -0.07 -0.10 0.08 -0.03 -0.14 0.05 -0.04 6 1 -0.05 0.09 -0.01 -0.07 0.09 -0.06 -0.03 0.01 -0.04 7 1 -0.10 -0.13 -0.07 -0.10 -0.08 -0.03 0.14 0.05 0.04 8 1 -0.05 -0.09 -0.01 -0.07 -0.09 -0.06 0.03 0.01 0.04 9 1 -0.19 -0.05 -0.34 0.04 -0.10 0.12 0.11 0.15 0.08 10 1 -0.19 0.05 -0.34 0.04 0.10 0.12 -0.11 0.15 -0.08 11 6 -0.05 -0.24 -0.11 -0.07 0.43 -0.17 0.14 -0.19 0.31 12 1 -0.13 0.15 -0.32 -0.02 0.02 0.06 0.04 0.30 0.00 13 6 -0.05 0.24 -0.11 -0.07 -0.43 -0.17 -0.14 -0.19 -0.31 14 1 -0.13 -0.15 -0.32 -0.02 -0.02 0.06 -0.04 0.30 0.00 15 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 20 6 0.01 -0.06 0.00 -0.01 -0.33 0.03 -0.02 0.00 0.00 21 1 -0.01 -0.01 -0.04 -0.04 -0.05 -0.21 0.05 0.01 -0.04 22 6 0.01 0.06 0.00 -0.01 0.33 0.03 0.02 -0.01 0.00 23 1 -0.01 0.01 -0.04 -0.04 0.05 -0.21 -0.05 0.01 0.04 52 53 54 A A A Frequencies -- 2099.3430 2175.7715 2985.5413 Red. masses -- 13.1577 12.8775 1.0862 Frc consts -- 34.1663 35.9177 5.7042 IR Inten -- 616.7162 199.7515 0.5083 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 -0.04 0.00 0.05 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 0.04 0.00 -0.05 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 6 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 0.19 -0.20 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 8 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 0.20 9 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 10 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 16 6 -0.27 0.49 -0.17 0.24 -0.53 0.15 0.00 0.00 0.00 17 8 0.15 -0.34 0.10 -0.14 0.31 -0.09 0.00 0.00 0.00 18 6 0.27 0.49 0.17 0.24 0.53 0.15 0.00 0.00 0.00 19 8 -0.15 -0.34 -0.10 -0.14 -0.31 -0.09 0.00 0.00 0.00 20 6 0.03 -0.04 0.03 -0.06 -0.01 -0.04 0.00 0.00 0.00 21 1 0.00 0.02 -0.03 -0.02 -0.07 -0.03 0.00 0.00 0.00 22 6 -0.03 -0.04 -0.03 -0.06 0.01 -0.04 0.00 0.00 0.00 23 1 0.00 0.02 0.03 -0.02 0.07 -0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0558 3078.4001 3079.2891 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8247 5.8569 5.8771 IR Inten -- 11.2942 6.3383 2.0288 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 -0.02 -0.03 -0.03 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 -0.04 0.00 0.05 -0.02 0.02 -0.03 0.02 -0.03 0.03 5 1 0.00 -0.14 -0.36 -0.04 0.19 0.55 -0.04 0.18 0.53 6 1 0.51 0.20 -0.21 0.34 0.12 -0.17 0.36 0.13 -0.17 7 1 0.00 0.14 -0.36 -0.04 -0.19 0.55 0.04 0.18 -0.54 8 1 0.51 -0.20 -0.21 0.34 -0.12 -0.17 -0.36 0.13 0.18 9 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.3001 3165.3383 3179.5751 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3628 6.3608 6.4203 IR Inten -- 48.7287 11.6337 45.7385 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 0.01 -0.06 -0.01 -0.01 0.04 0.01 0.00 -0.01 0.00 3 6 -0.01 -0.04 0.01 -0.01 -0.06 0.01 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.08 0.55 -0.06 0.11 0.78 -0.08 0.02 0.15 -0.02 10 1 -0.11 0.79 0.08 0.08 -0.54 -0.06 -0.02 0.15 0.02 11 6 0.00 0.01 0.01 0.01 0.01 0.01 -0.02 -0.03 -0.04 12 1 -0.05 -0.06 -0.09 -0.10 -0.11 -0.16 0.30 0.34 0.51 13 6 -0.01 0.01 -0.01 0.01 0.00 0.01 0.02 -0.03 0.04 14 1 0.08 -0.10 0.14 -0.07 0.08 -0.11 -0.31 0.35 -0.51 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 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 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.9399 3220.1351 3226.9489 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5157 6.6016 6.6718 IR Inten -- 73.9939 52.8033 86.2540 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 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.03 0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 10 1 0.02 -0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 11 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.30 0.35 0.50 0.00 0.00 0.00 0.01 0.01 0.02 13 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.30 -0.34 0.50 0.00 0.00 0.00 0.01 -0.01 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 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 -0.02 -0.04 -0.04 0.02 0.04 0.04 21 1 0.01 0.02 0.02 0.27 0.42 0.50 -0.27 -0.42 -0.50 22 6 0.00 0.00 0.00 0.02 -0.04 0.04 0.02 -0.04 0.04 23 1 0.01 -0.02 0.02 -0.28 0.42 -0.50 -0.27 0.42 -0.50 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.833012103.108102772.34610 X 0.99984 0.00002 0.01763 Y -0.00002 1.00000 0.00000 Z -0.01763 -0.00001 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06037 0.04118 0.03124 Rotational constants (GHZ): 1.25781 0.85813 0.65098 1 imaginary frequencies ignored. Zero-point vibrational energy 485711.5 (Joules/Mol) 116.08782 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.93 160.79 163.49 239.40 270.52 (Kelvin) 319.04 347.35 489.67 564.43 643.78 708.47 790.80 839.10 864.13 975.28 1004.74 1053.54 1112.69 1151.46 1153.68 1265.71 1288.81 1401.36 1411.08 1414.14 1431.81 1523.32 1525.64 1541.43 1574.17 1582.03 1582.21 1676.79 1684.41 1700.64 1728.72 1732.45 1739.35 1784.66 1879.86 1921.73 2001.94 2002.05 2019.81 2026.12 2073.85 2129.62 2222.84 2406.30 2439.06 3020.48 3130.45 4295.52 4327.92 4429.13 4430.40 4552.72 4554.21 4574.69 4589.61 4633.05 4642.85 Zero-point correction= 0.184998 (Hartree/Particle) Thermal correction to Energy= 0.195187 Thermal correction to Enthalpy= 0.196131 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133493 Sum of electronic and thermal Energies= 0.143682 Sum of electronic and thermal Enthalpies= 0.144626 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.446 99.501 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.704 33.484 27.559 Vibration 1 0.597 1.972 4.377 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.367 0.804 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340133D-68 -68.468351 -157.654205 Total V=0 0.421224D+17 16.624513 38.279356 Vib (Bot) 0.351748D-82 -82.453769 -189.856819 Vib (Bot) 1 0.330287D+01 0.518892 1.194792 Vib (Bot) 2 0.183204D+01 0.262935 0.605431 Vib (Bot) 3 0.180096D+01 0.255503 0.588318 Vib (Bot) 4 0.121256D+01 0.083702 0.192730 Vib (Bot) 5 0.106523D+01 0.027444 0.063192 Vib (Bot) 6 0.891389D+00 -0.049933 -0.114974 Vib (Bot) 7 0.811666D+00 -0.090623 -0.208666 Vib (Bot) 8 0.545480D+00 -0.263221 -0.606089 Vib (Bot) 9 0.456888D+00 -0.340190 -0.783316 Vib (Bot) 10 0.384045D+00 -0.415617 -0.956994 Vib (Bot) 11 0.336012D+00 -0.473645 -1.090608 Vib (Bot) 12 0.285622D+00 -0.544208 -1.253086 Vib (Bot) 13 0.260447D+00 -0.584280 -1.345355 Vib (Bot) 14 0.248464D+00 -0.604737 -1.392458 Vib (V=0) 0.435608D+03 2.639096 6.076743 Vib (V=0) 1 0.384050D+01 0.584388 1.345603 Vib (V=0) 2 0.239905D+01 0.380038 0.875071 Vib (V=0) 3 0.236908D+01 0.374579 0.862500 Vib (V=0) 4 0.181160D+01 0.258062 0.594210 Vib (V=0) 5 0.167674D+01 0.224466 0.516852 Vib (V=0) 6 0.152204D+01 0.182427 0.420054 Vib (V=0) 7 0.145331D+01 0.162359 0.373844 Vib (V=0) 8 0.123997D+01 0.093410 0.215083 Vib (V=0) 9 0.117731D+01 0.070890 0.163231 Vib (V=0) 10 0.113047D+01 0.053259 0.122632 Vib (V=0) 11 0.110242D+01 0.042345 0.097503 Vib (V=0) 12 0.107583D+01 0.031744 0.073092 Vib (V=0) 13 0.106377D+01 0.026846 0.061816 Vib (V=0) 14 0.105833D+01 0.024622 0.056694 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103538D+07 6.015102 13.850283 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005590 0.000020513 0.000008208 2 6 0.000034659 -0.000038383 0.000021157 3 6 0.000021132 -0.000006763 0.000004358 4 6 -0.000010282 -0.000006974 0.000001825 5 1 -0.000000964 0.000008170 -0.000001868 6 1 0.000004042 -0.000001048 0.000000623 7 1 0.000012028 0.000009606 -0.000000212 8 1 -0.000001086 -0.000005699 -0.000002161 9 1 -0.000010661 0.000002745 -0.000005785 10 1 0.000002623 0.000031507 0.000013441 11 6 0.000034255 -0.000016224 -0.000012523 12 1 -0.000007671 0.000013372 0.000013290 13 6 -0.000045971 -0.000010820 -0.000091574 14 1 -0.000013065 0.000003961 0.000011044 15 8 -0.000004492 -0.000005815 0.000011238 16 6 0.000038601 0.000000766 0.000004847 17 8 -0.000008707 0.000004553 -0.000000127 18 6 0.000019738 0.000013954 0.000003915 19 8 0.000001492 -0.000008084 -0.000009261 20 6 -0.000003155 -0.000089127 0.000003221 21 1 -0.000006336 -0.000000194 0.000006210 22 6 -0.000048687 0.000092946 0.000007286 23 1 -0.000013083 -0.000012963 0.000012846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092946 RMS 0.000024405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065909 RMS 0.000010208 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 --- -0.05070 0.00106 0.00301 0.00676 0.00677 Eigenvalues --- 0.00881 0.01078 0.01127 0.01511 0.01549 Eigenvalues --- 0.01803 0.01860 0.02007 0.02512 0.02575 Eigenvalues --- 0.02762 0.02960 0.03283 0.03626 0.03815 Eigenvalues --- 0.03876 0.03904 0.04437 0.04969 0.06967 Eigenvalues --- 0.07052 0.07491 0.07656 0.07983 0.08089 Eigenvalues --- 0.08466 0.10434 0.11019 0.11091 0.11458 Eigenvalues --- 0.13009 0.13888 0.16723 0.17115 0.24575 Eigenvalues --- 0.28381 0.29959 0.30761 0.31554 0.31745 Eigenvalues --- 0.32899 0.33633 0.34625 0.35265 0.36004 Eigenvalues --- 0.37199 0.37793 0.38865 0.39429 0.40131 Eigenvalues --- 0.40377 0.44218 0.49445 0.53432 0.59523 Eigenvalues --- 0.66919 1.17458 1.18355 Eigenvectors required to have negative eigenvalues: R7 R11 R14 R15 R26 1 -0.48240 -0.48239 -0.26183 -0.26180 0.12329 D90 D87 D40 D20 R6 1 0.12095 -0.12094 0.11603 -0.11602 0.11405 Angle between quadratic step and forces= 66.54 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019662 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81669 0.00000 0.00000 0.00000 0.00000 2.81670 R2 2.87800 0.00000 0.00000 -0.00001 -0.00001 2.87799 R3 2.12108 0.00000 0.00000 0.00000 0.00000 2.12109 R4 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R5 2.08326 -0.00002 0.00000 -0.00009 -0.00009 2.08317 R6 2.63261 -0.00006 0.00000 -0.00012 -0.00012 2.63249 R7 4.08633 -0.00002 0.00000 -0.00001 -0.00001 4.08632 R8 2.81667 0.00000 0.00000 0.00002 0.00002 2.81670 R9 2.08315 0.00001 0.00000 0.00001 0.00001 2.08317 R10 2.63255 -0.00001 0.00000 -0.00006 -0.00006 2.63249 R11 4.08623 -0.00002 0.00000 0.00009 0.00009 4.08632 R12 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 R13 2.12807 0.00000 0.00000 -0.00001 -0.00001 2.12805 R14 4.83902 -0.00001 0.00000 0.00023 0.00023 4.83925 R15 4.83916 -0.00002 0.00000 0.00009 0.00009 4.83925 R16 2.07986 0.00001 0.00000 0.00003 0.00003 2.07989 R17 2.64042 0.00000 0.00000 -0.00001 -0.00001 2.64040 R18 2.07988 0.00000 0.00000 0.00001 0.00001 2.07989 R19 2.66258 0.00000 0.00000 -0.00003 -0.00003 2.66255 R20 2.66255 0.00001 0.00000 0.00000 0.00000 2.66255 R21 2.30655 -0.00001 0.00000 -0.00001 -0.00001 2.30654 R22 2.81419 0.00002 0.00000 0.00005 0.00005 2.81424 R23 2.30655 -0.00001 0.00000 -0.00001 -0.00001 2.30654 R24 2.81423 0.00002 0.00000 0.00001 0.00001 2.81424 R25 2.06535 0.00000 0.00000 -0.00001 -0.00001 2.06534 R26 2.66153 0.00007 0.00000 0.00013 0.00013 2.66166 R27 2.06535 0.00000 0.00000 -0.00002 -0.00002 2.06534 A1 1.98193 0.00001 0.00000 0.00006 0.00006 1.98199 A2 1.92127 0.00000 0.00000 0.00003 0.00003 1.92130 A3 1.87551 0.00000 0.00000 -0.00005 -0.00005 1.87546 A4 1.91899 0.00000 0.00000 -0.00009 -0.00009 1.91890 A5 1.90375 -0.00001 0.00000 0.00003 0.00003 1.90377 A6 1.85769 0.00000 0.00000 0.00002 0.00002 1.85771 A7 2.02884 0.00002 0.00000 0.00023 0.00023 2.02907 A8 2.09311 -0.00002 0.00000 -0.00009 -0.00009 2.09302 A9 1.65536 -0.00001 0.00000 -0.00016 -0.00016 1.65520 A10 2.09399 0.00000 0.00000 -0.00008 -0.00008 2.09392 A11 1.68870 0.00000 0.00000 -0.00009 -0.00009 1.68861 A12 2.02919 0.00000 0.00000 -0.00012 -0.00012 2.02907 A13 2.09299 -0.00001 0.00000 0.00003 0.00003 2.09302 A14 1.65531 0.00000 0.00000 -0.00011 -0.00011 1.65520 A15 2.09379 0.00001 0.00000 0.00013 0.00013 2.09392 A16 1.68869 0.00000 0.00000 -0.00008 -0.00008 1.68861 A17 1.98195 0.00000 0.00000 0.00005 0.00005 1.98199 A18 1.91888 0.00001 0.00000 0.00002 0.00002 1.91890 A19 1.90380 -0.00001 0.00000 -0.00002 -0.00002 1.90377 A20 1.92146 -0.00001 0.00000 -0.00016 -0.00016 1.92130 A21 1.87538 0.00000 0.00000 0.00008 0.00008 1.87546 A22 1.85767 0.00000 0.00000 0.00004 0.00004 1.85771 A23 2.10717 0.00000 0.00000 -0.00001 -0.00001 2.10716 A24 2.06332 -0.00001 0.00000 -0.00005 -0.00005 2.06326 A25 2.10001 0.00001 0.00000 0.00011 0.00011 2.10013 A26 2.06305 0.00003 0.00000 0.00022 0.00022 2.06326 A27 2.10715 -0.00001 0.00000 0.00002 0.00002 2.10716 A28 2.10030 -0.00002 0.00000 -0.00018 -0.00018 2.10013 A29 1.88431 0.00001 0.00000 0.00002 0.00002 1.88433 A30 2.02836 0.00000 0.00000 0.00003 0.00003 2.02839 A31 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A32 2.35206 0.00000 0.00000 -0.00003 -0.00003 2.35203 A33 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A34 1.90270 0.00000 0.00000 0.00002 0.00002 1.90272 A35 2.35205 0.00000 0.00000 -0.00002 -0.00002 2.35203 A36 1.74575 0.00001 0.00000 -0.00003 -0.00003 1.74572 A37 1.54686 -0.00001 0.00000 -0.00015 -0.00015 1.54671 A38 1.87747 0.00000 0.00000 0.00010 0.00010 1.87757 A39 1.56857 0.00000 0.00000 -0.00012 -0.00012 1.56844 A40 1.28969 0.00000 0.00000 0.00000 0.00000 1.28968 A41 2.31778 -0.00001 0.00000 0.00007 0.00007 2.31785 A42 2.10321 0.00000 0.00000 0.00008 0.00008 2.10329 A43 1.86749 -0.00001 0.00000 -0.00002 -0.00002 1.86748 A44 2.20172 0.00000 0.00000 -0.00001 -0.00001 2.20170 A45 1.74544 0.00001 0.00000 0.00028 0.00028 1.74572 A46 1.87765 -0.00001 0.00000 -0.00007 -0.00007 1.87757 A47 1.54701 0.00000 0.00000 -0.00029 -0.00029 1.54671 A48 1.56811 0.00001 0.00000 0.00033 0.00033 1.56844 A49 2.31795 0.00000 0.00000 -0.00010 -0.00010 2.31785 A50 1.28995 0.00000 0.00000 -0.00026 -0.00026 1.28968 A51 1.86751 -0.00001 0.00000 -0.00003 -0.00003 1.86748 A52 2.10311 0.00001 0.00000 0.00018 0.00018 2.10329 A53 2.20177 0.00000 0.00000 -0.00007 -0.00007 2.20170 D1 -2.96473 -0.00001 0.00000 -0.00007 -0.00007 -2.96480 D2 0.56243 -0.00001 0.00000 -0.00023 -0.00023 0.56220 D3 -1.19445 0.00000 0.00000 -0.00001 -0.00001 -1.19446 D4 -0.80474 -0.00001 0.00000 -0.00011 -0.00011 -0.80486 D5 2.72241 -0.00001 0.00000 -0.00027 -0.00027 2.72214 D6 0.96554 0.00000 0.00000 -0.00006 -0.00006 0.96548 D7 1.21145 -0.00001 0.00000 -0.00010 -0.00010 1.21134 D8 -1.54458 -0.00001 0.00000 -0.00026 -0.00026 -1.54484 D9 2.98173 0.00000 0.00000 -0.00005 -0.00005 2.98168 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 2.16142 0.00000 0.00000 -0.00018 -0.00018 2.16125 D12 -2.09090 0.00000 0.00000 -0.00013 -0.00013 -2.09103 D13 -2.16121 0.00000 0.00000 -0.00003 -0.00003 -2.16125 D14 0.00020 -0.00001 0.00000 -0.00020 -0.00020 0.00000 D15 2.03106 0.00000 0.00000 -0.00015 -0.00015 2.03091 D16 2.09105 0.00000 0.00000 -0.00002 -0.00002 2.09103 D17 -2.03072 -0.00001 0.00000 -0.00018 -0.00018 -2.03091 D18 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D19 -0.58795 0.00001 0.00000 0.00017 0.00017 -0.58778 D20 2.72356 0.00000 0.00000 -0.00018 -0.00018 2.72339 D21 2.95363 0.00000 0.00000 -0.00006 -0.00006 2.95357 D22 -0.01804 -0.00001 0.00000 -0.00041 -0.00041 -0.01845 D23 1.14995 0.00000 0.00000 -0.00009 -0.00009 1.14986 D24 -1.82173 -0.00001 0.00000 -0.00043 -0.00043 -1.82216 D25 3.05369 -0.00001 0.00000 0.00006 0.00006 3.05374 D26 -1.12189 -0.00001 0.00000 0.00011 0.00011 -1.12178 D27 1.10668 -0.00001 0.00000 0.00006 0.00006 1.10674 D28 0.94279 0.00001 0.00000 0.00019 0.00019 0.94299 D29 3.05040 0.00001 0.00000 0.00024 0.00024 3.05064 D30 -1.00421 0.00001 0.00000 0.00019 0.00019 -1.00402 D31 2.96472 0.00001 0.00000 0.00007 0.00007 2.96480 D32 0.80472 0.00000 0.00000 0.00014 0.00014 0.80486 D33 -1.21147 0.00000 0.00000 0.00013 0.00013 -1.21134 D34 -0.56241 0.00001 0.00000 0.00021 0.00021 -0.56220 D35 -2.72241 0.00000 0.00000 0.00027 0.00027 -2.72214 D36 1.54458 0.00000 0.00000 0.00026 0.00026 1.54484 D37 1.19440 0.00001 0.00000 0.00006 0.00006 1.19446 D38 -0.96561 0.00000 0.00000 0.00013 0.00013 -0.96548 D39 -2.98180 0.00000 0.00000 0.00012 0.00012 -2.98168 D40 -2.72350 0.00000 0.00000 0.00011 0.00011 -2.72339 D41 0.58804 -0.00001 0.00000 -0.00026 -0.00026 0.58778 D42 0.01826 0.00000 0.00000 0.00019 0.00019 0.01845 D43 -2.95340 -0.00001 0.00000 -0.00018 -0.00018 -2.95357 D44 1.82189 0.00001 0.00000 0.00027 0.00027 1.82216 D45 -1.14977 0.00000 0.00000 -0.00010 -0.00010 -1.14986 D46 -3.05377 0.00001 0.00000 0.00002 0.00002 -3.05374 D47 -1.10681 0.00000 0.00000 0.00008 0.00008 -1.10674 D48 1.12191 0.00000 0.00000 -0.00013 -0.00013 1.12178 D49 -0.94301 0.00000 0.00000 0.00002 0.00002 -0.94299 D50 1.00394 -0.00001 0.00000 0.00008 0.00008 1.00402 D51 -3.05052 -0.00001 0.00000 -0.00012 -0.00012 -3.05064 D52 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D53 2.97229 0.00001 0.00000 0.00044 0.00044 2.97273 D54 -2.97246 -0.00001 0.00000 -0.00028 -0.00028 -2.97273 D55 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D56 3.12453 0.00000 0.00000 -0.00018 -0.00018 3.12435 D57 -0.00897 0.00000 0.00000 -0.00024 -0.00024 -0.00921 D58 -3.12483 0.00000 0.00000 0.00049 0.00049 -3.12435 D59 0.00884 0.00000 0.00000 0.00036 0.00036 0.00921 D60 -1.94914 0.00000 0.00000 -0.00007 -0.00007 -1.94921 D61 -2.35436 0.00001 0.00000 0.00001 0.00001 -2.35436 D62 2.68725 0.00000 0.00000 0.00010 0.00010 2.68735 D63 0.00564 0.00000 0.00000 0.00002 0.00002 0.00566 D64 1.20269 0.00000 0.00000 -0.00015 -0.00015 1.20254 D65 0.79747 0.00000 0.00000 -0.00007 -0.00007 0.79739 D66 -0.44411 0.00000 0.00000 0.00002 0.00002 -0.44409 D67 -3.12572 0.00000 0.00000 -0.00006 -0.00006 -3.12578 D68 1.94954 -0.00001 0.00000 -0.00033 -0.00033 1.94921 D69 2.35468 0.00000 0.00000 -0.00032 -0.00032 2.35436 D70 -0.00531 0.00000 0.00000 -0.00035 -0.00035 -0.00566 D71 -2.68688 0.00000 0.00000 -0.00047 -0.00047 -2.68735 D72 -1.20205 -0.00001 0.00000 -0.00048 -0.00048 -1.20254 D73 -0.79691 0.00000 0.00000 -0.00048 -0.00048 -0.79739 D74 3.12628 0.00000 0.00000 -0.00051 -0.00051 3.12578 D75 0.44471 0.00000 0.00000 -0.00062 -0.00062 0.44409 D76 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D77 0.00852 0.00000 0.00000 -0.00020 -0.00020 0.00832 D78 1.86246 0.00001 0.00000 0.00019 0.00019 1.86266 D79 -1.77268 0.00001 0.00000 0.00040 0.00040 -1.77228 D80 -0.00808 -0.00001 0.00000 -0.00024 -0.00024 -0.00832 D81 0.00036 -0.00001 0.00000 -0.00036 -0.00036 0.00000 D82 1.85431 0.00000 0.00000 0.00003 0.00003 1.85434 D83 -1.78084 0.00000 0.00000 0.00025 0.00025 -1.78060 D84 -1.86258 0.00000 0.00000 -0.00008 -0.00008 -1.86265 D85 -1.85414 0.00000 0.00000 -0.00020 -0.00020 -1.85434 D86 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D87 2.64784 0.00001 0.00000 0.00041 0.00041 2.64825 D88 1.77248 0.00000 0.00000 -0.00020 -0.00020 1.77228 D89 1.78092 0.00000 0.00000 -0.00032 -0.00032 1.78060 D90 -2.64832 0.00000 0.00000 0.00007 0.00007 -2.64825 D91 -0.00029 0.00000 0.00000 0.00029 0.00029 0.00000 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001371 0.001800 YES RMS Displacement 0.000197 0.001200 YES Predicted change in Energy=-6.403229D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4905 -DE/DX = 0.0 ! ! R2 R(1,4) 1.523 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1224 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1261 -DE/DX = 0.0 ! ! R5 R(2,10) 1.1024 -DE/DX = 0.0 ! ! R6 R(2,13) 1.3931 -DE/DX = -0.0001 ! ! R7 R(2,20) 2.1624 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4905 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1024 -DE/DX = 0.0 ! ! R10 R(3,11) 1.3931 -DE/DX = 0.0 ! ! R11 R(3,22) 2.1623 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1224 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1261 -DE/DX = 0.0 ! ! R14 R(9,22) 2.5607 -DE/DX = 0.0 ! ! R15 R(10,20) 2.5608 -DE/DX = 0.0 ! ! R16 R(11,12) 1.1006 -DE/DX = 0.0 ! ! R17 R(11,13) 1.3972 -DE/DX = 0.0 ! ! R18 R(13,14) 1.1006 -DE/DX = 0.0 ! ! R19 R(15,16) 1.409 -DE/DX = 0.0 ! ! R20 R(15,18) 1.409 -DE/DX = 0.0 ! ! R21 R(16,17) 1.2206 -DE/DX = 0.0 ! ! R22 R(16,20) 1.4892 -DE/DX = 0.0 ! ! R23 R(18,19) 1.2206 -DE/DX = 0.0 ! ! R24 R(18,22) 1.4892 -DE/DX = 0.0 ! ! R25 R(20,21) 1.0929 -DE/DX = 0.0 ! ! R26 R(20,22) 1.4084 -DE/DX = 0.0001 ! ! R27 R(22,23) 1.0929 -DE/DX = 0.0 ! ! A1 A(2,1,4) 113.5564 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.0806 -DE/DX = 0.0 ! ! A3 A(2,1,6) 107.459 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.9498 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.0766 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.4379 -DE/DX = 0.0 ! ! A7 A(1,2,10) 116.2441 -DE/DX = 0.0 ! ! A8 A(1,2,13) 119.9266 -DE/DX = 0.0 ! ! A9 A(1,2,20) 94.8452 -DE/DX = 0.0 ! ! A10 A(10,2,13) 119.9771 -DE/DX = 0.0 ! ! A11 A(13,2,20) 96.7552 -DE/DX = 0.0 ! ! A12 A(4,3,9) 116.2642 -DE/DX = 0.0 ! ! A13 A(4,3,11) 119.9196 -DE/DX = 0.0 ! ! A14 A(4,3,22) 94.8421 -DE/DX = 0.0 ! ! A15 A(9,3,11) 119.9655 -DE/DX = 0.0 ! ! A16 A(11,3,22) 96.7546 -DE/DX = 0.0 ! ! A17 A(1,4,3) 113.5571 -DE/DX = 0.0 ! ! A18 A(1,4,7) 109.9438 -DE/DX = 0.0 ! ! A19 A(1,4,8) 109.0796 -DE/DX = 0.0 ! ! A20 A(3,4,7) 110.0917 -DE/DX = 0.0 ! ! A21 A(3,4,8) 107.4514 -DE/DX = 0.0 ! ! A22 A(7,4,8) 106.4364 -DE/DX = 0.0 ! ! A23 A(3,11,12) 120.7319 -DE/DX = 0.0 ! ! A24 A(3,11,13) 118.2194 -DE/DX = 0.0 ! ! A25 A(12,11,13) 120.3218 -DE/DX = 0.0 ! ! A26 A(2,13,11) 118.204 -DE/DX = 0.0 ! ! A27 A(2,13,14) 120.7306 -DE/DX = 0.0 ! ! A28 A(11,13,14) 120.3385 -DE/DX = 0.0 ! ! A29 A(16,15,18) 107.9631 -DE/DX = 0.0 ! ! A30 A(15,16,17) 116.2167 -DE/DX = 0.0 ! ! A31 A(15,16,20) 109.0178 -DE/DX = 0.0 ! ! A32 A(17,16,20) 134.7632 -DE/DX = 0.0 ! ! A33 A(15,18,19) 116.2188 -DE/DX = 0.0 ! ! A34 A(15,18,22) 109.0166 -DE/DX = 0.0 ! ! A35 A(19,18,22) 134.7625 -DE/DX = 0.0 ! ! A36 A(2,20,16) 100.0242 -DE/DX = 0.0 ! ! A37 A(2,20,21) 88.6286 -DE/DX = 0.0 ! ! A38 A(2,20,22) 107.571 -DE/DX = 0.0 ! ! A39 A(10,20,16) 89.8722 -DE/DX = 0.0 ! ! A40 A(10,20,21) 73.8937 -DE/DX = 0.0 ! ! A41 A(10,20,22) 132.7993 -DE/DX = 0.0 ! ! A42 A(16,20,21) 120.5051 -DE/DX = 0.0 ! ! A43 A(16,20,22) 106.9994 -DE/DX = 0.0 ! ! A44 A(21,20,22) 126.1492 -DE/DX = 0.0 ! ! A45 A(3,22,18) 100.0062 -DE/DX = 0.0 ! ! A46 A(3,22,20) 107.5813 -DE/DX = 0.0 ! ! A47 A(3,22,23) 88.637 -DE/DX = 0.0 ! ! A48 A(9,22,18) 89.8463 -DE/DX = 0.0 ! ! A49 A(9,22,20) 132.8087 -DE/DX = 0.0 ! ! A50 A(9,22,23) 73.9086 -DE/DX = 0.0 ! ! A51 A(18,22,20) 107.0004 -DE/DX = 0.0 ! ! A52 A(18,22,23) 120.4994 -DE/DX = 0.0 ! ! A53 A(20,22,23) 126.1523 -DE/DX = 0.0 ! ! D1 D(4,1,2,10) -169.8664 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) 32.2248 -DE/DX = 0.0 ! ! D3 D(4,1,2,20) -68.4367 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) -46.1085 -DE/DX = 0.0 ! ! D5 D(5,1,2,13) 155.9828 -DE/DX = 0.0 ! ! D6 D(5,1,2,20) 55.3212 -DE/DX = 0.0 ! ! D7 D(6,1,2,10) 69.4108 -DE/DX = 0.0 ! ! D8 D(6,1,2,13) -88.4979 -DE/DX = 0.0 ! ! D9 D(6,1,2,20) 170.8405 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0008 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 123.8404 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -119.7998 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -123.8284 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0113 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 116.371 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 119.8084 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -116.3519 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0078 -DE/DX = 0.0 ! ! D19 D(1,2,13,11) -33.6869 -DE/DX = 0.0 ! ! D20 D(1,2,13,14) 156.0486 -DE/DX = 0.0 ! ! D21 D(10,2,13,11) 169.2308 -DE/DX = 0.0 ! ! D22 D(10,2,13,14) -1.0337 -DE/DX = 0.0 ! ! D23 D(20,2,13,11) 65.8873 -DE/DX = 0.0 ! ! D24 D(20,2,13,14) -104.3773 -DE/DX = 0.0 ! ! D25 D(1,2,20,16) 174.9634 -DE/DX = 0.0 ! ! D26 D(1,2,20,21) -64.2795 -DE/DX = 0.0 ! ! D27 D(1,2,20,22) 63.4081 -DE/DX = 0.0 ! ! D28 D(13,2,20,16) 54.018 -DE/DX = 0.0 ! ! D29 D(13,2,20,21) 174.7751 -DE/DX = 0.0 ! ! D30 D(13,2,20,22) -57.5373 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 169.8661 -DE/DX = 0.0 ! ! D32 D(9,3,4,7) 46.1069 -DE/DX = 0.0 ! ! D33 D(9,3,4,8) -69.4122 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) -32.2237 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -155.9829 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) 88.498 -DE/DX = 0.0 ! ! D37 D(22,3,4,1) 68.4339 -DE/DX = 0.0 ! ! D38 D(22,3,4,7) -55.3253 -DE/DX = 0.0 ! ! D39 D(22,3,4,8) -170.8444 -DE/DX = 0.0 ! ! D40 D(4,3,11,12) -156.0449 -DE/DX = 0.0 ! ! D41 D(4,3,11,13) 33.6919 -DE/DX = 0.0 ! ! D42 D(9,3,11,12) 1.0459 -DE/DX = 0.0 ! ! D43 D(9,3,11,13) -169.2172 -DE/DX = 0.0 ! ! D44 D(22,3,11,12) 104.3865 -DE/DX = 0.0 ! ! D45 D(22,3,11,13) -65.8767 -DE/DX = 0.0 ! ! D46 D(4,3,22,18) -174.9679 -DE/DX = 0.0 ! ! D47 D(4,3,22,20) -63.4157 -DE/DX = 0.0 ! ! D48 D(4,3,22,23) 64.2806 -DE/DX = 0.0 ! ! D49 D(11,3,22,18) -54.0304 -DE/DX = 0.0 ! ! D50 D(11,3,22,20) 57.5217 -DE/DX = 0.0 ! ! D51 D(11,3,22,23) -174.782 -DE/DX = 0.0 ! ! D52 D(3,11,13,2) -0.0046 -DE/DX = 0.0 ! ! D53 D(3,11,13,14) 170.2995 -DE/DX = 0.0 ! ! D54 D(12,11,13,2) -170.3092 -DE/DX = 0.0 ! ! D55 D(12,11,13,14) -0.005 -DE/DX = 0.0 ! ! D56 D(18,15,16,17) 179.0221 -DE/DX = 0.0 ! ! D57 D(18,15,16,20) -0.5137 -DE/DX = 0.0 ! ! D58 D(16,15,18,19) -179.0398 -DE/DX = 0.0 ! ! D59 D(16,15,18,22) 0.5067 -DE/DX = 0.0 ! ! D60 D(15,16,20,2) -111.6774 -DE/DX = 0.0 ! ! D61 D(15,16,20,10) -134.8951 -DE/DX = 0.0 ! ! D62 D(15,16,20,21) 153.9678 -DE/DX = 0.0 ! ! D63 D(15,16,20,22) 0.3231 -DE/DX = 0.0 ! ! D64 D(17,16,20,2) 68.9092 -DE/DX = 0.0 ! ! D65 D(17,16,20,10) 45.6915 -DE/DX = 0.0 ! ! D66 D(17,16,20,21) -25.4457 -DE/DX = 0.0 ! ! D67 D(17,16,20,22) -179.0904 -DE/DX = 0.0 ! ! D68 D(15,18,22,3) 111.7004 -DE/DX = 0.0 ! ! D69 D(15,18,22,9) 134.9133 -DE/DX = 0.0 ! ! D70 D(15,18,22,20) -0.3043 -DE/DX = 0.0 ! ! D71 D(15,18,22,23) -153.947 -DE/DX = 0.0 ! ! D72 D(19,18,22,3) -68.8725 -DE/DX = 0.0 ! ! D73 D(19,18,22,9) -45.6597 -DE/DX = 0.0 ! ! D74 D(19,18,22,20) 179.1227 -DE/DX = 0.0 ! ! D75 D(19,18,22,23) 25.4801 -DE/DX = 0.0 ! ! D76 D(2,20,22,3) 0.0046 -DE/DX = 0.0 ! ! D77 D(2,20,22,9) 0.488 -DE/DX = 0.0 ! ! D78 D(2,20,22,18) 106.7113 -DE/DX = 0.0 ! ! D79 D(2,20,22,23) -101.5674 -DE/DX = 0.0 ! ! D80 D(10,20,22,3) -0.4628 -DE/DX = 0.0 ! ! D81 D(10,20,22,9) 0.0206 -DE/DX = 0.0 ! ! D82 D(10,20,22,18) 106.2439 -DE/DX = 0.0 ! ! D83 D(10,20,22,23) -102.0347 -DE/DX = 0.0 ! ! D84 D(16,20,22,3) -106.7179 -DE/DX = 0.0 ! ! D85 D(16,20,22,9) -106.2344 -DE/DX = 0.0 ! ! D86 D(16,20,22,18) -0.0111 -DE/DX = 0.0 ! ! D87 D(16,20,22,23) 151.7102 -DE/DX = 0.0 ! ! D88 D(21,20,22,3) 101.5556 -DE/DX = 0.0 ! ! D89 D(21,20,22,9) 102.0391 -DE/DX = 0.0 ! ! D90 D(21,20,22,18) -151.7377 -DE/DX = 0.0 ! ! D91 D(21,20,22,23) -0.0163 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-JAKE-PC|Freq|RAM1|ZDO|C10H10O3|JAKE|05-Feb-2014|0||#N Geom=Al lCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Title Card Requir ed||0,1|C,-1.3264494863,-0.7592036419,0.1058240189|C,0.0818382544,-0.8 603541875,0.5834956623|C,-0.8981888345,1.670603822,0.6237190313|C,-1.8 763164695,0.660861524,0.1284052227|H,-1.4144711782,-1.1875703319,-0.92 79073357|H,-1.9576271855,-1.4089648714,0.7748282674|H,-2.2410348992,0. 9464979701,-0.893959939|H,-2.7731872451,0.6975531899,0.8084289028|H,-1 .1829063259,2.7281183773,0.4980519111|H,0.5817496599,-1.8301063524,0.4 254334821|C,0.04179009,1.3129029064,1.5876553698|H,0.4946172911,2.0738 585886,2.2412975452|C,0.5463665209,0.0101048874,1.5670032066|H,1.40055 7965,-0.2654019112,2.2040497702|O,2.6723596728,1.6141180445,-0.4037880 988|C,2.3487052155,0.2709137251,-0.679945351|O,3.2485492016,-0.5411054 708,-0.536058295|C,1.5255439811,2.3960283299,-0.6458641658|O,1.6451790 179,3.5978341911,-0.4693718284|C,0.9241270564,0.1929017533,-1.10681504 82|H,0.5817733905,-0.6209033761,-1.7510406743|C,0.4155040591,1.5061089 158,-1.0859201646|H,-0.3923282017,1.8946818879,-1.7111665694||Version= IA32W-G09RevB.01|State=1-A|HF=-0.0515047|RMSD=7.252e-010|RMSF=2.440e-0 05|ZeroPoint=0.1849977|Thermal=0.1951869|Dipole=-2.2603648,-0.8737169, -0.1097575|DipoleDeriv=-0.0346199,-0.0220689,-0.0164673,-0.0193787,-0. 0931761,-0.0355989,-0.0061794,0.0120968,0.0019782,0.1000918,0.2354519, -0.044076,0.1265217,0.0855944,-0.0560709,0.2838999,0.2455845,-0.384929 2,0.2768506,-0.0619041,-0.0791021,0.0347088,-0.0889581,0.0195881,0.369 4472,0.0187088,-0.3874533,-0.0820547,0.0332904,-0.0343493,0.0297893,-0 .0460044,0.0135674,0.0052889,-0.0148123,0.0023609,0.0281615,0.0114322, 0.0150271,0.0144294,0.0409228,0.018052,0.0037117,0.0078861,0.0391886,0 .0348464,-0.007803,-0.0146663,0.0371127,0.0682765,-0.0136313,-0.026928 6,-0.0334093,0.0483841,0.047168,-0.0067354,0.0230068,-0.0092987,0.0224 576,-0.0035773,0.0077087,-0.0037163,0.0386709,0.0638926,0.0050751,-0.0 200528,-0.0392969,0.0383432,0.0003371,-0.0436723,0.0062266,0.0492364,0 .0633256,-0.0380148,-0.0217967,-0.1012524,0.1634198,0.0089269,-0.00913 39,-0.0271124,0.0677685,0.038952,-0.0744484,-0.0118656,-0.0112197,0.18 74135,-0.0178353,-0.0249963,0.0180307,0.0680314,-0.5542784,0.0279019,0 .286262,0.228971,-0.0143032,-0.2548007,-0.0619128,-0.115654,0.0016534, 0.1191257,0.0447313,-0.0031794,0.0399729,0.1247957,0.0814608,-0.037870 8,0.0581109,0.1983974,-0.1824228,-0.1808274,0.0370919,-0.3735309,-0.39 87454,0.374088,-0.1319705,0.0346451,0.0141295,0.1645975,-0.0113576,0.0 526006,-0.0054051,0.0838031,-0.0654992,0.0113692,-0.071525,0.1940324,- 0.7948189,0.2817106,-0.0260137,0.2835118,-1.4106112,-0.030947,-0.13877 04,-0.0745663,-0.2237825,1.4845646,-0.2551581,-0.3404857,-0.4910856,1. 6916351,0.126143,0.2947343,0.1411289,0.1687867,-1.0038582,0.4358775,0. 1204455,0.4418746,-0.8635118,-0.1172468,-0.1483073,0.0303855,-0.265697 3,1.2083891,-0.1806197,-0.183019,0.037523,1.973823,-0.272486,0.3028843 ,0.1467864,0.1623795,-0.504018,-0.1090886,0.0095537,-0.1093092,-1.3644 873,0.1382065,-0.0897048,-0.1520716,-0.2643881,-0.4811085,-0.0568352,0 .2144626,0.3466327,-0.0533564,-0.4420914,-0.227409,-0.3096279,0.082211 1,0.0441352,0.0219996,0.0535622,0.0028667,0.1608181,0.1224116,0.00672, 0.0636363,0.1454462,-0.1481627,-0.0199557,-0.1374617,-0.4125339,-0.406 421,0.4621393,-0.3857515,0.0623,0.1027252,0.1112401,-0.0726229,0.12045 57,-0.0515732,0.0982073,-0.0551637,0.0467979,-0.0430513,0.1409324|Pola r=100.1507982,-8.2320279,118.4194266,-4.7418001,-1.2326338,84.2398577| HyperPolar=383.165149,213.5457269,18.7984023,-52.376565,-314.9607785,- 129.9596012,-45.5872566,257.0117422,102.2788746,-159.5262443|PG=C01 [X (C10H10O3)]|NImag=1||0.57823201,-0.01103651,0.55341347,0.03660728,0.01 526191,0.53599131,-0.26501793,0.01743498,-0.07203436,0.55992948,0.0210 2783,-0.06845857,0.00529812,-0.05248246,0.65572888,-0.08177994,-0.0039 1675,-0.07452971,0.21616792,0.26465120,0.32185799,0.01145455,-0.005713 45,0.00228958,-0.00581482,-0.00099663,0.00412563,0.55830500,-0.0158658 4,-0.04669083,-0.01390145,0.00319313,-0.00851351,0.00747729,-0.0525676 7,0.66716522,-0.00507263,-0.01266992,0.00967501,0.00722164,-0.00034028 ,-0.09517098,0.33417129,-0.03992535,0.31214920,-0.09006631,0.05930172, 0.00030140,-0.02585928,0.03546729,-0.01092792,-0.15795824,-0.10024728, -0.06501301,0.55680657,0.05759876,-0.21834947,-0.00287314,0.02513108,- 0.01004571,0.00513395,-0.09701956,-0.17382781,-0.05389674,0.01249964,0 .57487400,0.00008893,-0.00239266,-0.07067226,-0.00659650,0.01089406,0. 01034609,-0.05150857,-0.05411605,-0.07623465,0.03752208,0.01435834,0.5 3598284,-0.03866225,-0.00575748,-0.01562093,-0.01299428,-0.00968910,-0 .02955630,-0.00054692,0.00058672,0.00065423,0.00311801,0.00734639,0.00 723473,0.05321855,-0.00532788,-0.07232694,-0.08172926,-0.00509600,0.00 277965,-0.00347727,0.00094214,-0.00173727,0.00007866,0.00500967,-0.023 07492,-0.02660806,0.00533842,0.09092947,-0.01684691,-0.08332703,-0.243 21167,-0.01404688,-0.00569131,-0.01541724,-0.00000474,0.00026342,0.000 11487,0.00242487,-0.01072184,-0.00338450,0.02312571,0.10005171,0.28989 589,-0.11036482,-0.07694475,0.08022779,-0.03507979,-0.01668361,0.00838 024,-0.00092647,0.00094683,-0.00144772,0.00643203,0.00300591,-0.002207 07,0.00234135,-0.00136233,0.00596828,0.13947709,-0.07395763,-0.1123802 0,0.07947295,-0.00967965,0.00168168,0.00106824,0.00149975,-0.00137651, 0.00014109,-0.00888834,-0.03355011,0.01784534,0.00147776,0.00594173,-0 .00161094,0.08822738,0.14237857,0.07780595,0.08046017,-0.12303823,0.00 046616,-0.00126010,0.00603538,-0.00003895,-0.00014383,-0.00051755,0.00 096385,0.00681336,0.00189148,0.01640716,0.01148862,-0.02835184,-0.0945 3395,-0.09675906,0.14226887,-0.00280188,0.01174383,-0.01225619,-0.0003 1785,0.00068184,0.00056029,-0.01361567,-0.00425069,-0.02433554,-0.0609 3327,0.01990914,-0.06803769,0.00022738,0.00041588,-0.00008400,-0.00042 157,0.00078243,0.00006891,0.07748548,0.01404335,-0.01827356,0.02397901 ,0.00034284,-0.00196244,0.00032145,-0.00924956,0.00359268,-0.01671487, 0.01953371,-0.05443188,0.05487489,0.00092672,-0.00124624,0.00024945,0. 00058243,-0.00173238,-0.00020024,-0.02228847,0.07188194,-0.00505000,0. 00902288,-0.00226982,0.00018810,-0.00026235,0.00011058,-0.01449233,-0. 00468287,-0.01560381,-0.07003393,0.05522096,-0.23884116,0.00013727,-0. 00030088,0.00074782,-0.00008554,-0.00018981,0.00010195,0.08619049,-0.0 6413801,0.28467735,-0.01445104,0.01388399,0.01094778,0.00007565,0.0004 1404,-0.00097111,-0.03146724,-0.01375596,0.00694076,-0.18395758,0.0063 2768,0.11370090,-0.00033930,0.00069592,-0.00016734,0.00046207,0.000285 50,-0.00004013,0.00427837,-0.00043128,0.00296432,0.22570036,0.02580298 ,-0.01194498,-0.01533917,-0.00017457,-0.00236042,-0.00112877,-0.020510 70,-0.00203327,0.00485176,0.00339491,-0.03608199,-0.00234127,0.0004922 5,-0.00182384,0.00002439,0.00135334,-0.00133263,-0.00021400,-0.0036979 4,0.00401243,0.00614249,-0.00583245,0.05284851,0.00618941,-0.00491913, 0.00117113,-0.00013667,0.00002497,-0.00053460,-0.00066248,0.00117048,0 .00613443,0.11249193,-0.00473600,-0.12573410,-0.00006556,0.00013387,0. 00011080,-0.00013238,0.00006823,0.00081128,0.01941840,0.00345611,-0.02 836038,-0.13615304,0.00544541,0.14556839,-0.00244276,-0.00085913,-0.00 128481,0.00006533,0.00066192,-0.00100853,-0.05338810,0.06844817,-0.012 16960,0.00385537,-0.01929104,-0.00183927,0.00009094,-0.00018964,0.0000 7446,0.00024397,-0.00050780,-0.00007122,0.00004209,-0.00033495,-0.0001 4766,-0.00009773,-0.00018639,-0.00004291,0.06430310,-0.00169783,-0.000 62622,-0.00089078,-0.00069758,0.00004701,0.00117099,0.06848059,-0.2890 0270,0.03243263,-0.00332680,-0.02940438,-0.00264460,0.00007764,-0.0002 4906,0.00003144,0.00018115,-0.00021361,0.00004427,-0.00013385,-0.00027 765,-0.00035269,-0.00028980,-0.00038308,-0.00000533,-0.07578051,0.3324 4603,-0.00011855,-0.00139646,0.00031223,-0.00030143,-0.00083275,0.0011 3494,-0.01010410,0.02685611,-0.03674025,-0.00028364,-0.00860084,0.0045 8215,0.00008995,-0.00019336,0.00000707,-0.00001481,0.00021218,0.000062 22,-0.00000051,-0.00043657,-0.00017102,0.00002626,-0.00007642,-0.00000 419,0.02134965,-0.03397124,0.04373393,-0.02258297,0.02573402,-0.002139 66,-0.09171614,0.11013603,0.01648426,0.00003139,-0.00066564,0.00003496 ,-0.00291980,-0.00115135,-0.00154782,-0.00034445,0.00029512,-0.0003379 3,-0.00046506,0.00011435,-0.00002695,-0.00011885,0.00030819,0.00008609 ,-0.00012488,0.00058595,-0.00000469,-0.00015218,0.00014721,0.00012624, 0.11020224,0.00980070,-0.00324796,0.00039419,0.11010229,-0.24848215,-0 .03923430,0.00069490,0.00010531,-0.00158181,-0.00033960,-0.00019702,-0 .00021683,0.00009079,0.00008720,0.00016774,0.00021650,-0.00001788,-0.0 0002760,0.00004284,-0.00004546,0.00002499,-0.00010599,0.00016320,-0.00 007679,-0.00027189,-0.00002536,0.00031502,-0.12564367,0.28386750,-0.00 544159,0.00567217,0.00485403,0.01425547,-0.03371713,-0.03887417,-0.000 75265,0.00039127,0.00111133,-0.00100280,0.00095082,0.00036009,-0.00029 140,0.00032700,-0.00015132,-0.00002124,0.00007257,-0.00000233,-0.00006 114,0.00019875,0.00001310,0.00013107,-0.00017036,0.00005411,0.00029598 ,-0.00014075,-0.00033994,-0.01127999,0.04750069,0.04635568,0.00101578, 0.00174352,-0.00533491,0.00921709,0.00025573,0.07025953,-0.26383957,0. 07012422,-0.12620552,-0.02706194,-0.00844275,-0.03829776,-0.00036413,0 .00017221,-0.00003091,0.00111254,0.00004028,0.00014025,-0.00113655,-0. 00241867,-0.00049292,0.00102617,0.00051736,-0.00045790,-0.00732154,0.0 0931799,-0.01333151,0.00177691,0.00188788,-0.00524700,0.46303144,-0.00 229399,-0.00505773,0.00683623,0.00694847,-0.07280627,-0.11514091,0.070 40259,-0.09445708,-0.01832061,-0.02241589,0.00772625,-0.00654762,0.000 75077,-0.00011078,0.00021759,-0.00151041,0.00016945,-0.00018445,-0.001 69907,-0.00104197,-0.00067764,-0.00179382,-0.00192204,-0.00076522,0.02 093736,-0.01126180,0.02442162,-0.00005081,-0.00100623,-0.00189457,-0.0 9543216,0.72975520,0.00081567,0.00280739,-0.00593414,0.00343531,-0.036 22047,0.03623977,-0.21723610,0.07480983,-0.20950288,-0.02358032,-0.007 79606,-0.02211953,-0.00038738,0.00016905,-0.00006652,0.00111543,-0.000 22072,0.00029205,-0.00134363,-0.00104536,-0.00034675,0.00107056,0.0008 8119,-0.00011830,-0.00848382,0.00768453,-0.00419261,-0.00247576,-0.002 29099,-0.00029619,0.28157806,0.10848120,0.49290663,-0.00043858,0.00010 526,0.00041486,0.00179560,0.00218408,-0.00497289,-0.01285913,-0.011134 20,-0.02534547,0.00100191,0.00014533,-0.00406153,0.00006570,-0.0000457 7,0.00001317,-0.00005369,-0.00002858,-0.00004748,-0.00051368,-0.000428 56,-0.00021153,0.00037034,0.00039584,0.00021698,-0.00096903,0.00008238 ,0.00072731,-0.00006106,-0.00007213,0.00048175,-0.08227793,-0.08284228 ,-0.06412156,0.08982631,-0.00008412,-0.00000364,0.00020219,0.00235775, -0.00251843,-0.00102234,0.00058069,0.00663611,-0.00097723,0.00147786,- 0.00059609,0.00004480,0.00002211,-0.00002192,-0.00000114,0.00000994,-0 .00002066,0.00000507,0.00010775,0.00014360,0.00001530,0.00012814,0.000 20797,0.00016036,0.00006192,0.00040090,0.00047900,-0.00019377,-0.00024 996,-0.00055198,-0.07887386,-0.17045618,-0.11092485,0.08174761,0.19904 853,0.00040180,0.00007890,-0.00035578,-0.00287834,-0.00044195,0.005018 76,-0.02039067,-0.01435677,-0.01285330,-0.00241356,0.00168560,0.000969 26,-0.00006537,0.00004241,-0.00000817,0.00002319,0.00003167,0.00003925 ,-0.00013171,-0.00012040,0.00002938,-0.00031150,-0.00036356,-0.0002011 1,0.00048395,0.00021803,-0.00110082,0.00018265,0.00015223,-0.00003503, -0.06759202,-0.10814049,-0.13952269,0.08952136,0.13092275,0.14968836,- 0.02723248,-0.02205382,-0.03328063,-0.11943633,-0.08990150,-0.10914514 ,-0.02487764,0.04481142,-0.02369150,-0.00197683,0.00099579,0.00064580, -0.00316995,0.00052472,-0.00077669,-0.00093973,0.00039580,-0.00083421, 0.00020968,0.00011268,0.00012386,-0.00003994,-0.00022687,-0.00002317,0 .00133823,0.00047368,-0.00516116,0.00601009,0.00605089,0.00664477,-0.1 2530694,0.14299094,0.00323868,0.00654666,-0.00693724,0.00014396,0.4950 3233,-0.00848222,0.00814169,-0.02001798,-0.08865523,-0.23362871,-0.071 14038,0.03911979,-0.04356718,0.12979042,0.00490707,-0.00175101,-0.0085 8629,-0.00016681,0.00096321,0.00020716,0.00264525,0.00004183,0.0002342 3,-0.00045528,-0.00066896,-0.00019344,0.00129675,0.00129719,0.00024436 ,0.00233772,-0.00059971,-0.00216684,-0.00551782,-0.02344729,-0.0275011 8,0.05789159,-0.34487098,-0.05972738,0.01011520,-0.03217551,-0.0106041 5,-0.13049066,0.69745940,-0.02286034,-0.00904257,-0.02234396,-0.113701 48,-0.20127724,-0.21467803,-0.02011138,0.02639221,0.04111709,0.0025901 4,-0.00142071,-0.00624699,-0.00167172,-0.00010175,-0.00031838,0.001467 11,0.00007000,-0.00011562,-0.00018813,-0.00040370,-0.00008201,0.000715 86,0.00094484,0.00031697,-0.00332793,0.00001277,-0.00026350,-0.0013625 3,-0.01198626,-0.00532914,-0.03583468,0.03768759,-0.08666854,0.0040490 4,-0.01917318,0.00134049,0.27768746,0.11646275,0.49309576,0.00104658,0 .00143673,-0.00293487,-0.00975053,-0.00284918,-0.01951499,0.00202833,0 .00212381,-0.00427499,-0.00022236,-0.00032209,0.00043278,-0.00037887,- 0.00004022,-0.00014295,0.00055517,-0.00008398,0.00025815,0.00001408,0. 00007759,0.00001087,-0.00004792,0.00000444,-0.00003064,-0.00027659,0.0 0004611,-0.00001175,-0.00026145,-0.00071996,0.00083144,-0.00960737,0.0 1094615,-0.00949538,-0.00048531,-0.00007459,0.00089618,-0.20539427,0.0 5713842,-0.11984080,0.22405488,0.00004199,-0.00052190,-0.00281074,-0.0 1455307,0.00357294,-0.01573649,0.00188647,-0.00269951,-0.00282860,-0.0 0013106,-0.00022116,0.00013527,-0.00057699,0.00000937,-0.00014829,0.00 020383,0.00001821,0.00003152,0.00001144,0.00003141,0.00001069,-0.00003 631,-0.00002512,-0.00003712,0.00016839,-0.00005246,0.00073015,-0.00069 006,-0.00030096,0.00016601,0.02801039,-0.01685554,0.01609428,0.0000433 9,-0.00049464,0.00043796,0.05323525,-0.05204769,0.04064917,-0.06661476 ,0.07018340,-0.00064941,-0.00292835,0.00085100,-0.02518852,-0.00263617 ,-0.01289902,-0.00234277,-0.00184898,0.00496783,0.00034521,0.00021962, -0.00035480,-0.00019001,0.00000019,0.00002868,-0.00047784,0.00006588,- 0.00019646,-0.00001972,-0.00007514,-0.00000985,0.00003843,-0.00000958, 0.00003792,0.00024488,0.00000954,-0.00001675,0.00047685,0.00019498,-0. 00110523,-0.00613922,0.00731191,0.00218143,0.00095990,0.00027854,-0.00 040637,-0.12063787,0.03621428,-0.13481124,0.15173773,-0.03795945,0.144 31226,-0.00000034,0.00004061,-0.00015182,-0.00006145,-0.00044100,0.000 83975,0.00055220,-0.00000589,-0.00313465,-0.00031338,-0.00009783,0.000 34958,0.00006743,0.00008644,0.00001788,0.00007753,-0.00000639,0.000071 94,0.00013987,-0.00001006,0.00004481,-0.00002281,-0.00012179,-0.000027 33,0.00008999,-0.00003249,-0.00002965,-0.00017681,0.00013451,-0.000099 95,0.00070601,-0.00089021,0.00046688,-0.00009498,0.00000577,-0.0000856 0,0.00033570,0.00027359,0.00063605,-0.00056535,0.00001700,-0.00002581, 0.50226365,-0.00043493,-0.00026455,0.00068402,0.00063432,0.00117172,-0 .00559942,-0.00108810,0.00040606,0.00466616,0.00038244,0.00006922,-0.0 0061071,0.00007035,0.00005414,0.00004870,-0.00023203,0.00011834,-0.000 11530,0.00000735,-0.00001690,-0.00002595,0.00010457,0.00021570,0.00013 774,-0.00016253,-0.00028407,-0.00012216,0.00025861,-0.00002295,0.00007 028,-0.00011187,0.00095878,0.00045250,-0.00049304,-0.00058803,0.000045 08,-0.00048592,0.00138887,0.00007001,0.00052570,-0.00011253,-0.0001013 1,-0.02513867,0.55093595,-0.00006350,-0.00002709,0.00003511,-0.0009791 9,-0.00000832,0.00206730,-0.00074443,-0.00069953,0.00222162,-0.0000506 4,-0.00002070,0.00001431,-0.00001108,0.00000308,0.00005084,-0.00001337 ,0.00003918,0.00002994,-0.00000686,-0.00001150,0.00004940,0.00001998,- 0.00003147,0.00003284,0.00012867,-0.00005797,-0.00010707,0.00006411,0. 00013029,-0.00010097,-0.00058129,0.00164926,-0.00162077,-0.00042247,-0 .00006195,0.00006740,0.00064631,-0.00152992,-0.00167735,-0.00033278,-0 .00024400,0.00006205,0.13229786,0.05880237,0.09063201,0.00000307,0.001 06504,-0.00106371,-0.01006866,-0.00854522,0.01107169,0.00009909,0.0010 8279,-0.00915008,-0.00079686,-0.00001105,0.00078494,-0.00024200,-0.000 21915,-0.00000695,0.00041330,-0.00042465,0.00043402,-0.00002156,0.0000 4038,-0.00003974,-0.00022607,-0.00006261,-0.00005139,-0.00049469,0.000 44174,0.00047185,0.00170158,-0.00071527,-0.00093038,0.00260758,-0.0024 3902,0.00058205,0.00045169,0.00063541,0.00086240,0.00023721,0.00200726 ,0.00283340,0.00102487,-0.00041073,0.00027809,-0.11011632,-0.09473461, -0.02860226,1.01050016,0.00013669,-0.00058003,-0.00029288,-0.00244272, -0.00001639,0.00813902,0.00139705,-0.00118438,-0.00043317,-0.00000764, 0.00006895,0.00034152,-0.00010531,0.00003940,0.00006448,0.00005029,0.0 0003495,0.00007747,-0.00000416,-0.00006409,0.00002166,-0.00004149,-0.0 0024300,-0.00012786,0.00020173,0.00005010,0.00004078,-0.00152189,-0.00 001529,0.00053409,-0.00225421,0.00158216,-0.00173016,0.00087078,0.0003 9075,-0.00041738,-0.00053059,-0.00534221,-0.00061390,-0.00056648,0.000 68418,-0.00007958,-0.11279880,-0.22958779,-0.05870421,-0.45329668,0.86 714163,0.00025298,0.00063319,-0.00045607,0.00584266,0.00051175,-0.0078 4330,0.00231438,0.00095068,-0.01422820,-0.00104242,-0.00014995,0.00108 879,0.00010520,0.00008528,-0.00014624,0.00024845,-0.00019120,0.0000659 4,0.00010979,0.00005440,0.00000028,-0.00024070,-0.00016614,-0.00014492 ,-0.00037368,0.00015316,0.00043656,0.00048071,-0.00014322,-0.00010611, 0.00725186,-0.00779750,0.00366657,0.00019990,0.00020131,0.00034872,-0. 00010246,0.00839310,0.00512984,0.00022672,0.00004645,-0.00005071,-0.03 143692,-0.05067216,-0.06629836,0.18072194,-0.03048214,0.22076580,-0.00 007454,-0.00038314,0.00025831,0.00012539,0.00170674,0.00013554,0.00024 311,-0.00014859,0.00271719,0.00019701,0.00003847,-0.00014262,0.0000929 6,0.00011332,0.00004717,-0.00010252,0.00014937,-0.00008697,0.00007530, -0.00003413,0.00002538,0.00008010,-0.00005217,-0.00002032,0.00012298,- 0.00023224,-0.00003597,-0.00020618,0.00052759,-0.00002470,-0.00162059, 0.00138512,-0.00059211,-0.00002542,-0.00015658,-0.00039144,-0.00072490 ,-0.00204336,-0.00036402,-0.00055875,0.00025246,-0.00028983,-0.0000116 3,0.04975671,0.00296203,-0.59311769,0.45549654,-0.08991162,0.64420427, -0.00003848,0.00053374,-0.00010114,-0.00092523,-0.00152094,-0.00109664 ,-0.00024997,0.00042369,-0.00198905,-0.00020078,-0.00003527,0.00006439 ,-0.00000860,-0.00007824,-0.00002295,0.00008278,-0.00011377,0.00006772 ,-0.00001690,0.00003428,-0.00001665,-0.00004121,0.00007885,0.00003128, -0.00014484,0.00007846,0.00005003,0.00121332,-0.00032160,-0.00045854,0 .00167369,-0.00130640,0.00085057,-0.00024136,-0.00002683,0.00030086,0. 00058625,0.00305468,0.00056661,0.00038472,-0.00039956,0.00012453,0.053 90686,-0.11139714,-0.00051034,0.47884275,-0.44808898,0.08228701,-0.534 81863,0.56149540,0.00002913,-0.00016049,0.00003534,-0.00000506,0.00031 257,0.00164415,-0.00019996,-0.00009376,0.00241364,0.00021341,0.0000425 4,-0.00015641,0.00000916,-0.00000272,0.00002318,-0.00003315,0.00004660 ,0.00000141,0.00000112,-0.00002044,-0.00000110,0.00004343,0.00000687,0 .00001640,0.00004142,-0.00005737,-0.00001801,-0.00046024,0.00002990,-0 .00005434,-0.00120790,0.00138472,-0.00074122,-0.00003999,-0.00005316,- 0.00012304,0.00042466,-0.00200070,-0.00137376,-0.00043458,0.00016820,0 .00007704,0.00430473,-0.00265587,0.01184771,-0.08689209,0.07504405,-0. 06887314,0.10158453,-0.07769684,0.04193529,-0.00041386,-0.00045750,0.0 0081399,0.00070026,0.00088942,-0.00719350,-0.01078772,-0.00178182,0.01 365673,0.00033244,-0.00020532,-0.00099791,-0.00002173,-0.00000196,-0.0 0001461,-0.00028995,0.00002691,-0.00012177,-0.00027402,-0.00006905,0.0 0003774,0.00006014,0.00043608,0.00038535,-0.00019339,0.00056882,-0.000 31000,0.00007435,-0.00043514,0.00036837,-0.00147916,0.00132294,0.00179 175,0.00038723,0.00013388,0.00015140,-0.00019969,0.00095400,-0.0006664 7,0.00118076,0.00006808,0.00034948,-0.26891021,0.06186532,-0.05679634, 0.02643815,0.10163369,0.02343848,0.00696536,-0.02473745,-0.00241824,0. 49650381,-0.00040491,-0.00030459,0.00024177,0.00024248,-0.00170877,-0. 00549792,-0.00765983,0.00074870,0.00176234,0.00067572,-0.00089211,-0.0 0051921,0.00003802,-0.00006253,-0.00004490,0.00001131,-0.00018404,0.00 005867,-0.00018625,0.00007423,-0.00004406,-0.00003056,0.00037787,0.000 24414,0.00134546,0.00189398,-0.00098106,-0.00017319,-0.00051435,0.0002 6304,0.00384579,-0.00343216,0.00208629,0.00029012,0.00131392,0.0002806 1,0.00064985,0.00404143,0.00167404,-0.00015524,-0.00035521,0.00087148, 0.07991539,-0.07316573,0.02306458,0.03981329,-0.12958855,-0.00684621,- 0.00512015,0.00508956,-0.00080168,0.11169814,1.37458564,-0.00086678,-0 .00062464,0.00107924,0.00219870,0.00119223,-0.01430413,0.00448829,0.00 381439,-0.00789841,0.00062303,-0.00030774,-0.00047376,0.00011910,0.000 03199,-0.00000115,-0.00028789,-0.00004077,-0.00013992,0.00013130,0.000 01460,-0.00014894,0.00005413,0.00031259,0.00007653,0.00029836,0.000479 50,-0.00012084,-0.00017438,-0.00038666,0.00043168,0.00575605,-0.006526 42,0.00493601,0.00020254,0.00015512,-0.00004378,0.00017074,0.01064972, 0.00401359,0.00027023,-0.00003446,0.00036586,-0.05298072,0.01542411,-0 .06396558,0.01355278,0.01610207,0.00101977,0.00095315,-0.00791910,0.00 317434,0.11326594,0.17549230,0.22732059,0.00001203,0.00000650,-0.00006 368,0.00013159,-0.00014198,0.00068908,-0.00023873,-0.00051942,-0.00063 295,-0.00000812,-0.00011310,0.00012036,0.00003125,0.00003134,0.0000080 8,0.00003352,0.00001048,0.00000616,0.00006771,0.00001898,0.00001947,0. 00000777,-0.00003853,-0.00001983,0.00060254,0.00032606,-0.00032588,-0. 00008480,0.00008383,0.00001012,0.00025433,-0.00048383,0.00008231,-0.00 017294,-0.00004334,-0.00012911,0.00004650,-0.00017681,0.00012204,-0.00 022585,-0.00002070,-0.00008619,0.00110032,0.05270163,0.00343823,-0.008 82497,-0.00737476,-0.00470764,-0.00014610,0.00468915,0.00078817,-0.062 41369,-0.10462196,-0.01404295,0.07463436,0.00023592,0.00015140,-0.0001 3741,0.00002005,0.00045247,0.00324443,0.00210078,-0.00118082,0.0008023 1,-0.00045023,0.00045700,0.00026532,0.00001488,0.00007701,0.00003139,- 0.00000189,0.00012618,-0.00003373,0.00014173,-0.00005416,0.00004498,0. 00002663,-0.00021961,-0.00011507,-0.00035440,-0.00113596,0.00029621,-0 .00000444,0.00028580,-0.00005265,-0.00310651,0.00203172,-0.00053619,-0 .00017227,-0.00076861,-0.00030897,-0.00045470,-0.00289002,-0.00108174, 0.00005806,0.00018482,-0.00047805,0.04853605,-0.11254277,-0.00163546,0 .01225293,0.02064099,0.00684877,0.00220547,-0.00773172,-0.00059880,-0. 12795818,-0.97178552,-0.14543419,0.09134959,1.12365541,0.00019125,0.00 012073,-0.00015833,-0.00018587,-0.00011770,0.00249688,0.00028691,-0.00 030641,0.00166566,-0.00009848,0.00015142,0.00004599,-0.00001285,0.0000 1774,0.00000026,0.00003648,0.00002717,0.00001566,0.00000848,0.00000585 ,0.00002437,0.00000758,-0.00006252,-0.00000321,-0.00033802,-0.00036640 ,-0.00004857,-0.00000736,0.00007791,-0.00001752,-0.00113732,0.00186614 ,-0.00133048,-0.00021053,-0.00044072,0.00006095,0.00001823,-0.00189519 ,-0.00082391,-0.00006271,0.00002116,-0.00013448,0.00287036,0.00080276, 0.01188470,-0.00185460,-0.00046540,0.00341384,0.00023695,0.00072100,-0 .00054529,-0.01734866,-0.13829401,-0.07587578,0.02497318,0.15531835,0. 04933578,-0.01233823,-0.00713917,0.00889445,-0.00394768,0.00717283,-0. 02038602,-0.00543021,0.00383896,0.00889367,-0.00071903,-0.00008932,0.0 0022078,-0.00092195,-0.00064373,0.00047372,-0.00188446,0.00055866,-0.0 0065455,-0.00006473,0.00000780,0.00003739,0.00022123,0.00018359,0.0001 7398,0.00015432,0.00010992,-0.00013196,-0.00047993,-0.00030551,0.00110 365,0.00192765,-0.00262712,0.00194274,-0.00052562,-0.00038173,-0.00019 353,0.00055263,0.00864232,0.00728058,-0.00043019,-0.00009147,0.0004305 6,-0.03754123,-0.04556269,-0.02348988,-0.23755866,-0.00563833,-0.04731 752,-0.05101380,0.01963516,-0.01698291,0.00127504,-0.02658793,-0.00453 426,-0.00260485,-0.00560512,-0.00187095,0.53394672,-0.01352443,-0.0054 8827,0.01052894,0.02005701,-0.00202527,-0.11500687,0.01675530,0.005398 10,-0.10246146,-0.00699445,-0.00202134,0.00701452,0.00004380,0.0000305 4,0.00037713,-0.00202956,0.00027482,-0.00078502,0.00073721,0.00037272, 0.00012096,-0.00117874,-0.00090280,-0.00049875,-0.00183227,0.00115830, 0.00229643,-0.00348349,-0.00803179,0.00920489,0.05898896,-0.06632536,0 .03718025,-0.00250481,-0.00039121,0.00280542,0.00033958,0.09085528,0.0 5013980,-0.00249864,-0.00168495,0.00312318,-0.04358913,-0.03651033,-0. 01550628,-0.01761425,-0.05226511,-0.02201775,0.03393375,-0.00309677,0. 00992836,-0.03022857,-0.08781299,-0.03510443,-0.00132523,0.00303032,0. 00232628,-0.03608726,0.70476261,0.01285775,0.00556746,-0.00747137,-0.0 1135106,-0.00531695,0.07069078,-0.00399184,-0.00946658,0.05381868,0.00 452391,0.00085831,-0.00410926,-0.00103504,-0.00028360,0.00021824,0.001 33591,-0.00016686,0.00062108,-0.00034223,-0.00007203,-0.00011917,0.000 63455,0.00058301,0.00026713,0.00156945,-0.00058086,-0.00201352,0.00135 756,0.00506611,-0.00438610,-0.03321972,0.04078719,-0.02847987,0.001528 51,0.00046745,-0.00132326,0.00125755,-0.06395568,-0.04901816,0.0015838 4,0.00090317,-0.00213352,-0.02443579,-0.01732662,0.00682027,-0.0645163 2,-0.00816909,-0.08909835,-0.01376187,0.00274960,0.01214827,0.00064243 ,-0.01654377,0.01275124,-0.00209282,-0.00435344,-0.00163162,0.15964248 ,0.25033390,0.24846478,-0.00072122,0.00019736,0.00127556,0.00003790,-0 .00040785,0.01033256,-0.00063810,-0.00011644,0.00607262,0.00041674,0.0 0021247,-0.00050327,-0.00170493,-0.00078339,0.00019770,0.00004735,0.00 001941,-0.00002684,-0.00005601,-0.00002108,0.00000878,0.00008454,0.000 02073,0.00002915,0.00009099,-0.00012075,-0.00014652,0.00007862,0.00013 281,-0.00008657,-0.00351837,0.00394978,-0.00190074,0.00008409,-0.00003 288,-0.00022668,-0.00042762,-0.00514891,-0.00258450,0.00013066,0.00007 365,-0.00020825,-0.00303779,-0.00391782,-0.00048891,-0.01398744,-0.018 30745,-0.01870284,-0.00081159,0.00035361,0.00078724,-0.00253205,0.0029 2202,-0.00209514,0.00074726,-0.00007858,0.00033314,-0.06181654,-0.0575 7389,-0.05862740,0.07684405,0.00016449,0.00016346,0.00010733,-0.000411 12,0.00112134,0.00671809,-0.00059345,-0.00085321,0.00585924,0.00042014 ,0.00012847,-0.00048131,-0.00035045,0.00001861,-0.00011483,-0.00001609 ,0.00005043,-0.00000541,-0.00003433,-0.00001849,-0.00000586,0.00008865 ,0.00002093,0.00005519,0.00020406,-0.00009605,-0.00025964,-0.00013847, -0.00009848,0.00074284,-0.00325291,0.00369432,-0.00174720,0.00009472,- 0.00007485,-0.00024994,-0.00026518,-0.00482761,-0.00238011,0.00009849, 0.00009083,-0.00016998,0.00142863,0.00108230,0.00007588,-0.00738803,0. 00101440,-0.00258128,0.00105796,-0.00102111,-0.00028540,0.00166113,-0. 00229353,-0.00139755,-0.00060486,-0.00051352,-0.00001239,-0.06592845,- 0.18842414,-0.13102460,0.07455197,0.22391145,0.00023094,-0.00049843,-0 .00007708,0.00547656,0.00223003,-0.02948583,0.00121815,0.00077141,-0.0 1072289,-0.00077922,-0.00029058,0.00077604,0.00122846,0.00044000,-0.00 008725,-0.00029920,0.00004018,-0.00009255,0.00009558,0.00007409,0.0000 7156,-0.00012426,-0.00009315,-0.00005462,-0.00015254,0.00008250,0.0002 3335,-0.00018416,0.00046386,-0.00057364,0.00667355,-0.00790624,0.00414 626,-0.00031582,-0.00005435,0.00028637,0.00038471,0.01091142,0.0052846 2,-0.00038544,-0.00017236,0.00034383,-0.00026911,-0.00034485,0.0003725 5,-0.00760162,-0.00820713,-0.00483152,0.00031772,0.00026860,0.00033805 ,-0.00299266,-0.00040440,0.00207460,0.00052973,0.00082217,-0.00014768, -0.06122125,-0.14972251,-0.12174793,0.06406460,0.14562293,0.14677497,- 0.00474116,-0.00258178,0.00482272,0.00897251,0.00186711,-0.06192010,0. 00936876,0.00671137,-0.09172285,-0.01923778,-0.00597201,0.01363770,0.0 0050251,0.00010754,0.00010537,-0.00077651,-0.00006987,-0.00019818,-0.0 0079099,-0.00012399,0.00061148,-0.00164013,-0.00226207,-0.00105133,-0. 00566645,0.00212295,0.00708898,-0.00022514,-0.00141445,0.00139156,0.04 593529,-0.05005190,0.03676741,-0.00224390,-0.00052097,0.00240938,-0.00 064964,0.06085298,0.02786673,-0.00186732,-0.00103500,0.00172444,-0.082 06488,0.00531069,-0.02671670,-0.06782220,0.04601481,-0.02486414,-0.003 54410,-0.00033191,0.00019879,-0.16614292,-0.09612890,-0.05168123,-0.00 275466,-0.01913632,-0.00624074,-0.11350403,0.06981278,0.03764218,0.011 02599,-0.00039108,-0.00719448,0.58148720,0.00426451,0.00216177,-0.0049 0606,-0.01168630,-0.01209664,0.08002958,-0.00758833,-0.01825320,0.0689 1130,0.00035916,0.00160860,-0.00154742,-0.00060902,-0.00018990,-0.0000 5968,0.00126704,0.00008935,0.00046736,-0.00076299,-0.00009043,0.000039 79,0.00026454,-0.00000372,0.00011932,0.00533579,-0.00247657,-0.0060667 6,0.00051233,0.00156609,-0.00169311,-0.04036197,0.04490764,-0.02913390 ,0.00187760,0.00021721,-0.00197387,0.00019193,-0.06121686,-0.02707911, 0.00106474,0.00102540,-0.00215061,0.00338796,0.00762892,-0.00438296,0. 04931529,-0.02004957,0.02144987,-0.00453179,0.00395083,-0.00277458,-0. 08384406,-0.12328184,-0.01565757,-0.03343822,-0.05062296,-0.02018488,0 .13230484,-0.33581968,-0.06448048,0.00408894,-0.03313380,0.00593417,-0 .09033588,0.66711849,0.00404767,0.00261273,-0.00426987,-0.00917277,0.0 0246841,0.05691140,-0.01152787,-0.00624275,0.07361564,0.01340230,0.004 86172,-0.00768125,-0.00032508,-0.00018043,-0.00012361,0.00090780,-0.00 000763,0.00027283,-0.00096710,-0.00049488,0.00020947,0.00090797,0.0010 3083,0.00065463,0.00457767,-0.00280193,-0.00475642,0.00076520,0.001601 09,-0.00204265,-0.04428799,0.05126036,-0.04844530,0.00183301,0.0004701 8,-0.00222216,0.00261275,-0.05408094,-0.03100772,0.00148058,0.00076034 ,-0.00139804,-0.02869643,-0.00369807,0.00720329,-0.00843171,0.01125690 ,0.01408108,-0.00458734,0.00196529,-0.00161054,-0.05472621,-0.03734915 ,-0.08945739,-0.00910149,-0.01286209,0.01142045,-0.01182806,0.06581794 ,-0.10293985,0.00152426,-0.01935820,0.00839592,0.28065764,-0.06491237, 0.23851262,0.00058526,0.00023352,-0.00068790,-0.00098536,-0.00032600,0 .00832800,0.00030696,-0.00080828,0.01183135,-0.00012997,-0.00049547,0. 00100171,-0.00006526,-0.00002274,0.00000337,0.00010911,0.00005875,0.00 005862,-0.00147318,-0.00058489,0.00006741,0.00004817,-0.00002112,-0.00 002556,0.00000213,-0.00006437,0.00042780,0.00004418,0.00025766,-0.0002 7424,-0.00507509,0.00489546,-0.00327038,0.00019130,0.00003025,-0.00026 617,0.00006742,-0.00704296,-0.00273456,0.00003636,0.00014745,-0.000329 37,-0.00241674,0.00074552,-0.00025961,-0.00019498,-0.00091138,-0.00249 293,-0.00015206,0.00038670,0.00024909,-0.02025655,-0.00037800,-0.01542 082,-0.00019587,0.00037945,0.00040645,-0.00729783,0.01979340,-0.011200 86,-0.00033613,-0.00039528,0.00129920,-0.18362240,0.06892610,-0.129063 12,0.22081111,0.00003177,-0.00004687,-0.00000645,0.00033933,-0.0004105 7,0.00004295,-0.00062265,0.00090218,0.00284261,-0.00042735,-0.00045345 ,0.00077360,-0.00001275,-0.00000840,0.00000816,-0.00000327,-0.00000371 ,-0.00001970,-0.00105174,-0.00021849,0.00022549,0.00002136,0.00005410, -0.00001024,0.00021258,0.00001397,-0.00059327,-0.00007061,-0.00005045, 0.00008611,-0.00021407,0.00008448,-0.00012377,0.00001032,0.00002748,-0 .00002353,-0.00001203,-0.00020932,-0.00010984,0.00002020,-0.00002938,0 .00002306,-0.00459953,0.00045949,-0.00033375,0.00036285,-0.00461997,-0 .00056740,0.00089840,0.00039907,0.00023858,-0.01153753,0.00726080,-0.0 1023496,-0.00031734,-0.00164926,0.00068924,0.02423538,-0.01508387,0.01 442543,-0.00001359,0.00005841,0.00003263,0.07755362,-0.07303980,0.0578 8262,-0.08480347,0.08656349,-0.00076890,-0.00033508,0.00078257,0.00132 596,0.00053884,-0.01081876,0.00521446,0.00288791,-0.02953384,-0.000176 77,0.00051861,-0.00004968,0.00012170,0.00000768,0.00007074,-0.00015640 ,-0.00001408,-0.00005454,0.00119002,0.00050453,-0.00008075,-0.00019527 ,-0.00022706,-0.00009685,0.00017548,-0.00044960,-0.00060876,-0.0000572 7,-0.00017443,0.00023482,0.00773990,-0.00800257,0.00501886,-0.00039930 ,-0.00014134,0.00034671,-0.00034648,0.01029331,0.00446177,-0.00026693, -0.00018291,0.00028869,-0.00052838,0.00006781,0.00037245,-0.00245120,- 0.00189299,0.00206472,0.00097058,-0.00023965,-0.00016135,-0.01131026,0 .00128331,-0.00480893,0.00041304,-0.00004377,0.00034905,-0.00048353,-0 .01009519,0.00867276,0.00097194,0.00089210,-0.00127660,-0.14333518,0.0 7005179,-0.11532127,0.14235237,-0.06524759,0.14014872||-0.00000559,-0. 00002051,-0.00000821,-0.00003466,0.00003838,-0.00002116,-0.00002113,0. 00000676,-0.00000436,0.00001028,0.00000697,-0.00000183,0.00000096,-0.0 0000817,0.00000187,-0.00000404,0.00000105,-0.00000062,-0.00001203,-0.0 0000961,0.00000021,0.00000109,0.00000570,0.00000216,0.00001066,-0.0000 0274,0.00000578,-0.00000262,-0.00003151,-0.00001344,-0.00003425,0.0000 1622,0.00001252,0.00000767,-0.00001337,-0.00001329,0.00004597,0.000010 82,0.00009157,0.00001307,-0.00000396,-0.00001104,0.00000449,0.00000581 ,-0.00001124,-0.00003860,-0.00000077,-0.00000485,0.00000871,-0.0000045 5,0.00000013,-0.00001974,-0.00001395,-0.00000391,-0.00000149,0.0000080 8,0.00000926,0.00000316,0.00008913,-0.00000322,0.00000634,0.00000019,- 0.00000621,0.00004869,-0.00009295,-0.00000729,0.00001308,0.00001296,-0 .00001285|||@ A HARD FALL SHOULD MEAN A HIGH BOUNCE IF ONE IS MADE OF THE RIGHT MATERIAL. -- THE CHEMIST ANALYST, MARCH 1950 Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 05 22:54:25 2014.