Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2644. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-Mar-2014 ****************************************** %rwf=3.rwf %nosave %chk=H:\Physicial computational\3.chk Default route: MaxDisk=10GB ---------------------------------------------------- # 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=2,140=1/1,2,3; 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=1,13=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=20,26=1/3(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=20,26=1/3(-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 -2.34198 -2.44617 0.08629 C -0.82686 -2.45654 0.11369 C -1.68625 -0.03804 0.08629 C -2.85972 -1.01393 0.08707 H -2.7153 -2.99385 0.98888 H -3.49583 -0.83212 0.99057 H -2.06734 1.01622 0.08632 H -0.44579 -3.51079 0.11369 C -0.83432 -0.28178 1.32894 H 0.02207 0.43963 1.3418 H -1.44828 -0.09102 2.24581 C -0.31713 -1.71423 1.32927 H 0.80258 -1.72218 1.34318 H -0.66845 -2.25306 2.2459 O -1.27961 -1.64628 -3.71463 C -0.83062 -0.4558 -1.67251 C -0.11731 -1.79484 -1.63523 H -0.09691 0.38289 -1.5876 H 0.98658 -1.66752 -1.51622 C -1.53615 -0.42025 -3.02398 O -2.22318 0.48063 -3.49591 C -0.4518 -2.50404 -2.9241 O -0.0916 -3.61561 -3.29957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5154 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(2,8) 1.121 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.5128 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.0 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5262 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.121 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.5262 calculate D2E/DX2 analytically ! ! R10 R(3,16) 2.0 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1198 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1198 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1198 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.523 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1198 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1198 calculate D2E/DX2 analytically ! ! R17 R(15,20) 1.4304 calculate D2E/DX2 analytically ! ! R18 R(15,22) 1.4304 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.5177 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.1176 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.525 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.1176 calculate D2E/DX2 analytically ! ! R23 R(17,22) 1.5087 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.2273 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.2273 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 110.2622 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 108.385 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 110.2554 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 110.2617 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 110.3686 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 109.6723 calculate D2E/DX2 analytically ! ! A7 A(8,2,12) 110.2995 calculate D2E/DX2 analytically ! ! A8 A(8,2,17) 100.9844 calculate D2E/DX2 analytically ! ! A9 A(12,2,17) 114.8837 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 109.8742 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 109.0651 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 101.2928 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 109.8724 calculate D2E/DX2 analytically ! ! A14 A(7,3,16) 109.9926 calculate D2E/DX2 analytically ! ! A15 A(9,3,16) 116.3492 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 109.8736 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 110.2558 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 109.4724 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 109.4719 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 109.4747 calculate D2E/DX2 analytically ! ! A21 A(3,9,12) 109.8738 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.4666 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.2564 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.2576 calculate D2E/DX2 analytically ! ! A25 A(2,12,9) 110.2998 calculate D2E/DX2 analytically ! ! A26 A(2,12,13) 110.0852 calculate D2E/DX2 analytically ! ! A27 A(2,12,14) 108.4164 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.2578 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.2562 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 107.4643 calculate D2E/DX2 analytically ! ! A31 A(20,15,22) 110.5455 calculate D2E/DX2 analytically ! ! A32 A(3,16,17) 111.3321 calculate D2E/DX2 analytically ! ! A33 A(3,16,18) 93.2851 calculate D2E/DX2 analytically ! ! A34 A(3,16,20) 125.2085 calculate D2E/DX2 analytically ! ! A35 A(17,16,18) 110.5914 calculate D2E/DX2 analytically ! ! A36 A(17,16,20) 105.0577 calculate D2E/DX2 analytically ! ! A37 A(18,16,20) 110.7069 calculate D2E/DX2 analytically ! ! A38 A(2,17,16) 98.4323 calculate D2E/DX2 analytically ! ! A39 A(2,17,19) 107.1584 calculate D2E/DX2 analytically ! ! A40 A(2,17,22) 120.8559 calculate D2E/DX2 analytically ! ! A41 A(16,17,19) 111.4908 calculate D2E/DX2 analytically ! ! A42 A(16,17,22) 106.8321 calculate D2E/DX2 analytically ! ! A43 A(19,17,22) 111.3174 calculate D2E/DX2 analytically ! ! A44 A(15,20,16) 108.9629 calculate D2E/DX2 analytically ! ! A45 A(15,20,21) 122.9492 calculate D2E/DX2 analytically ! ! A46 A(16,20,21) 128.0879 calculate D2E/DX2 analytically ! ! A47 A(15,22,17) 108.5768 calculate D2E/DX2 analytically ! ! A48 A(15,22,23) 122.9492 calculate D2E/DX2 analytically ! ! A49 A(17,22,23) 128.4653 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 179.9686 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 57.8595 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) -69.6864 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 59.1988 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -62.9103 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 169.5439 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 1.1568 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -119.5886 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 120.8001 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0547 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,9) -57.9389 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) -179.8322 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) 62.8744 calculate D2E/DX2 analytically ! ! D14 D(8,2,12,9) 179.9743 calculate D2E/DX2 analytically ! ! D15 D(8,2,12,13) 58.081 calculate D2E/DX2 analytically ! ! D16 D(8,2,12,14) -59.2124 calculate D2E/DX2 analytically ! ! D17 D(17,2,12,9) 66.6756 calculate D2E/DX2 analytically ! ! D18 D(17,2,12,13) -55.2176 calculate D2E/DX2 analytically ! ! D19 D(17,2,12,14) -172.511 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,16) 55.6351 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,19) 171.3172 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,22) -59.8049 calculate D2E/DX2 analytically ! ! D23 D(8,2,17,16) 171.9963 calculate D2E/DX2 analytically ! ! D24 D(8,2,17,19) -72.3215 calculate D2E/DX2 analytically ! ! D25 D(8,2,17,22) 56.5564 calculate D2E/DX2 analytically ! ! D26 D(12,2,17,16) -69.3445 calculate D2E/DX2 analytically ! ! D27 D(12,2,17,19) 46.3376 calculate D2E/DX2 analytically ! ! D28 D(12,2,17,22) 175.2155 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 179.9705 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,6) -58.8127 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) -59.5413 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,6) 61.6755 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,1) 63.6806 calculate D2E/DX2 analytically ! ! D34 D(16,3,4,6) -175.1026 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,10) -179.299 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,11) -61.737 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,12) 59.4837 calculate D2E/DX2 analytically ! ! D38 D(7,3,9,10) -58.8097 calculate D2E/DX2 analytically ! ! D39 D(7,3,9,11) 58.7523 calculate D2E/DX2 analytically ! ! D40 D(7,3,9,12) 179.973 calculate D2E/DX2 analytically ! ! D41 D(16,3,9,10) 66.9737 calculate D2E/DX2 analytically ! ! D42 D(16,3,9,11) -175.4644 calculate D2E/DX2 analytically ! ! D43 D(16,3,9,12) -54.2437 calculate D2E/DX2 analytically ! ! D44 D(4,3,16,17) -72.5425 calculate D2E/DX2 analytically ! ! D45 D(4,3,16,18) 173.8414 calculate D2E/DX2 analytically ! ! D46 D(4,3,16,20) 55.549 calculate D2E/DX2 analytically ! ! D47 D(7,3,16,17) 171.2546 calculate D2E/DX2 analytically ! ! D48 D(7,3,16,18) 57.6385 calculate D2E/DX2 analytically ! ! D49 D(7,3,16,20) -60.6539 calculate D2E/DX2 analytically ! ! D50 D(9,3,16,17) 45.5318 calculate D2E/DX2 analytically ! ! D51 D(9,3,16,18) -68.0843 calculate D2E/DX2 analytically ! ! D52 D(9,3,16,20) 173.6233 calculate D2E/DX2 analytically ! ! D53 D(3,9,12,2) -0.9971 calculate D2E/DX2 analytically ! ! D54 D(3,9,12,13) 120.794 calculate D2E/DX2 analytically ! ! D55 D(3,9,12,14) -120.7038 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,2) -121.7425 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 0.0487 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 118.5509 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,2) 119.7525 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -118.4563 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 0.0458 calculate D2E/DX2 analytically ! ! D62 D(22,15,20,16) 0.0 calculate D2E/DX2 analytically ! ! D63 D(22,15,20,21) 180.0 calculate D2E/DX2 analytically ! ! D64 D(20,15,22,17) -0.9863 calculate D2E/DX2 analytically ! ! D65 D(20,15,22,23) -180.0 calculate D2E/DX2 analytically ! ! D66 D(3,16,17,2) 10.8275 calculate D2E/DX2 analytically ! ! D67 D(3,16,17,19) -101.4374 calculate D2E/DX2 analytically ! ! D68 D(3,16,17,22) 136.7395 calculate D2E/DX2 analytically ! ! D69 D(18,16,17,2) 113.093 calculate D2E/DX2 analytically ! ! D70 D(18,16,17,19) 0.8281 calculate D2E/DX2 analytically ! ! D71 D(18,16,17,22) -120.995 calculate D2E/DX2 analytically ! ! D72 D(20,16,17,2) -127.4202 calculate D2E/DX2 analytically ! ! D73 D(20,16,17,19) 120.3149 calculate D2E/DX2 analytically ! ! D74 D(20,16,17,22) -1.5082 calculate D2E/DX2 analytically ! ! D75 D(3,16,20,15) -129.6463 calculate D2E/DX2 analytically ! ! D76 D(3,16,20,21) 50.3537 calculate D2E/DX2 analytically ! ! D77 D(17,16,20,15) 0.9624 calculate D2E/DX2 analytically ! ! D78 D(17,16,20,21) -179.0376 calculate D2E/DX2 analytically ! ! D79 D(18,16,20,15) 120.3722 calculate D2E/DX2 analytically ! ! D80 D(18,16,20,21) -59.6278 calculate D2E/DX2 analytically ! ! D81 D(2,17,22,15) 112.6199 calculate D2E/DX2 analytically ! ! D82 D(2,17,22,23) -68.4372 calculate D2E/DX2 analytically ! ! D83 D(16,17,22,15) 1.5682 calculate D2E/DX2 analytically ! ! D84 D(16,17,22,23) -179.4888 calculate D2E/DX2 analytically ! ! D85 D(19,17,22,15) -120.3642 calculate D2E/DX2 analytically ! ! D86 D(19,17,22,23) 58.5788 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 -2.341980 -2.446170 0.086292 2 6 0 -0.826862 -2.456535 0.113687 3 6 0 -1.686253 -0.038039 0.086292 4 6 0 -2.859718 -1.013928 0.087073 5 1 0 -2.715304 -2.993854 0.988879 6 1 0 -3.495829 -0.832119 0.990570 7 1 0 -2.067341 1.016216 0.086324 8 1 0 -0.445786 -3.510786 0.113689 9 6 0 -0.834322 -0.281783 1.328940 10 1 0 0.022071 0.439630 1.341796 11 1 0 -1.448284 -0.091023 2.245810 12 6 0 -0.317131 -1.714225 1.329267 13 1 0 0.802579 -1.722176 1.343182 14 1 0 -0.668454 -2.253063 2.245904 15 8 0 -1.279608 -1.646278 -3.714627 16 6 0 -0.830622 -0.455795 -1.672507 17 6 0 -0.117305 -1.794844 -1.635225 18 1 0 -0.096907 0.382895 -1.587598 19 1 0 0.986585 -1.667515 -1.516220 20 6 0 -1.536151 -0.420248 -3.023977 21 8 0 -2.223180 0.480630 -3.495906 22 6 0 -0.451796 -2.504040 -2.924100 23 8 0 -0.091596 -3.615608 -3.299570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515402 0.000000 3 C 2.495811 2.566793 0.000000 4 C 1.522948 2.492855 1.526231 0.000000 5 H 1.119818 2.149625 3.257369 2.180417 0.000000 6 H 2.180424 3.245156 2.173211 1.119821 2.298330 7 H 3.473261 3.687755 1.121018 2.179300 4.161144 8 H 2.174790 1.121010 3.687747 3.473050 2.486743 9 C 2.915781 2.491273 1.526228 2.486061 3.317991 10 H 3.936098 3.258329 2.173207 3.462928 4.405291 11 H 3.317970 3.244651 2.173236 2.739351 3.407586 12 C 2.486110 1.512773 2.495813 2.915169 2.739443 13 H 3.462974 2.169336 3.257357 3.935968 3.757419 14 H 2.738960 2.147753 3.256712 3.316270 2.513658 15 O 4.026841 3.939224 4.147141 4.165278 5.099035 16 C 3.056006 2.682064 2.000000 2.743149 4.132402 17 C 2.887391 2.000000 2.917462 3.331211 3.882415 18 H 3.980687 3.389626 2.346298 3.519768 4.989657 19 H 3.775406 2.562760 3.516717 4.218029 4.662476 20 C 3.798354 3.807164 3.137258 3.432626 4.910892 21 O 4.627356 4.858581 3.659160 3.934034 5.694517 22 C 3.555081 3.061222 4.082585 4.133483 4.546954 23 O 4.230352 3.678912 5.177451 5.089263 5.065691 6 7 8 9 10 6 H 0.000000 7 H 2.504911 0.000000 8 H 4.152944 4.808735 0.000000 9 C 2.738792 2.179273 3.471924 0.000000 10 H 3.757170 2.504856 4.163282 1.119826 0.000000 11 H 2.513422 2.504514 4.152797 1.119817 1.805762 12 C 3.316165 3.473248 2.172973 1.522950 2.180437 13 H 4.403731 4.161120 2.503835 2.180454 2.298391 14 H 3.404261 4.160391 2.485516 2.180431 2.923154 15 O 5.264349 4.707082 4.339085 5.243825 5.622526 16 C 3.786414 2.605720 3.559714 3.006490 3.258051 17 C 4.385894 3.829939 2.472055 3.404371 3.724910 18 H 4.435751 2.661902 4.263431 3.080872 2.932358 19 H 5.203260 4.370014 2.847093 3.651149 3.679484 20 C 4.486264 3.466924 4.537100 4.411307 4.714597 21 O 4.844731 3.625398 5.667426 5.078321 5.333498 22 C 5.233172 4.905592 3.200271 4.813844 5.204576 23 O 6.143445 6.068084 3.433188 5.752316 6.164427 11 12 13 14 15 11 H 0.000000 12 C 2.180446 0.000000 13 H 2.922633 1.119825 0.000000 14 H 2.298380 1.119820 1.805737 0.000000 15 O 6.162311 5.135353 5.470164 6.022427 0.000000 16 C 3.983438 3.295143 3.655879 4.313980 2.406053 17 C 4.442628 2.972313 3.118073 3.946758 2.386824 18 H 4.092168 3.599238 3.718854 4.687289 3.168687 19 H 4.750451 3.130280 2.865838 4.151578 3.157384 20 C 5.280792 4.702247 5.122183 5.646571 1.430371 21 O 5.821903 5.633180 6.117544 6.546651 2.337072 22 C 5.791684 4.328172 4.516023 5.180624 1.430371 23 O 6.709288 5.009218 5.093111 5.739476 2.337072 16 17 18 19 20 16 C 0.000000 17 C 1.517651 0.000000 18 H 1.117564 2.178355 0.000000 19 H 2.189733 1.117564 2.320179 0.000000 20 C 1.524961 2.414802 2.186241 3.192680 0.000000 21 O 2.478083 3.615885 2.858711 4.340078 1.227317 22 C 2.430082 1.508655 3.201027 2.179642 2.351167 23 O 3.630139 2.466959 4.349586 2.852697 3.517530 21 22 23 21 O 0.000000 22 C 3.517530 0.000000 23 O 4.621836 1.227317 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251242 -0.555573 1.556378 2 6 0 1.189055 -1.276719 0.225016 3 6 0 1.478216 1.244964 -0.156988 4 6 0 1.439869 0.939776 1.337927 5 1 0 2.108233 -0.972635 2.144269 6 1 0 2.393390 1.283858 1.813746 7 1 0 1.616523 2.345733 -0.317798 8 1 0 1.050783 -2.377483 0.385835 9 6 0 2.634739 0.478421 -0.792786 10 1 0 2.677060 0.707534 -1.888106 11 1 0 3.601225 0.818310 -0.340713 12 6 0 2.447221 -1.016985 -0.573758 13 1 0 2.394950 -1.549396 -1.557533 14 1 0 3.317846 -1.438347 -0.009432 15 8 0 -2.493864 0.120908 0.240321 16 6 0 -0.362710 0.698276 -0.715669 17 6 0 -0.514698 -0.811744 -0.713614 18 1 0 -0.228839 1.078417 -1.758031 19 1 0 -0.446880 -1.231468 -1.747142 20 6 0 -1.658657 1.227714 -0.110918 21 8 0 -1.987708 2.396154 0.070132 22 6 0 -1.852146 -1.115336 -0.085041 23 8 0 -2.368062 -2.209723 0.121000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2510926 0.7018850 0.5436156 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.4025111481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = 0.102276742437 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 1.0022 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.19D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=1.84D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.51D-04 Max=6.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.18D-04 Max=1.48D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.69D-05 Max=4.44D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.39D-06 Max=7.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.41D-06 Max=2.53D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=2.37D-07 Max=2.66D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 33 RMS=3.26D-08 Max=4.21D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.14D-09 Max=5.24D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -- -1.50954 -1.43477 -1.43298 -1.36772 -1.20781 Alpha occ. eigenvalues -- -1.14768 -1.13959 -0.97176 -0.86759 -0.84869 Alpha occ. eigenvalues -- -0.82489 -0.78822 -0.67247 -0.66224 -0.64666 Alpha occ. eigenvalues -- -0.62873 -0.62285 -0.60240 -0.57948 -0.56758 Alpha occ. eigenvalues -- -0.55187 -0.53170 -0.52012 -0.51258 -0.49642 Alpha occ. eigenvalues -- -0.47911 -0.47160 -0.46489 -0.45429 -0.42411 Alpha occ. eigenvalues -- -0.42292 -0.41884 -0.37346 -0.34878 Alpha virt. eigenvalues -- -0.03894 -0.00731 0.00037 0.04658 0.05221 Alpha virt. eigenvalues -- 0.05789 0.10265 0.10616 0.10788 0.11368 Alpha virt. eigenvalues -- 0.11426 0.12236 0.12676 0.13203 0.13395 Alpha virt. eigenvalues -- 0.13569 0.13998 0.14120 0.14645 0.14685 Alpha virt. eigenvalues -- 0.15022 0.15232 0.15446 0.16765 0.17099 Alpha virt. eigenvalues -- 0.19685 0.22297 0.22888 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.168030 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.026431 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.032581 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159401 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856295 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859990 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 0.883494 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892282 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.162956 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.898211 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.898996 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.161630 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.896149 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900548 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.253041 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.178138 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.189934 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.881173 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.864683 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.665814 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.253192 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.663333 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.253699 Mulliken charges: 1 1 C -0.168030 2 C -0.026431 3 C -0.032581 4 C -0.159401 5 H 0.143705 6 H 0.140010 7 H 0.116506 8 H 0.107718 9 C -0.162956 10 H 0.101789 11 H 0.101004 12 C -0.161630 13 H 0.103851 14 H 0.099452 15 O -0.253041 16 C -0.178138 17 C -0.189934 18 H 0.118827 19 H 0.135317 20 C 0.334186 21 O -0.253192 22 C 0.336667 23 O -0.253699 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024325 2 C 0.081287 3 C 0.083925 4 C -0.019391 9 C 0.039836 12 C 0.041674 15 O -0.253041 16 C -0.059311 17 C -0.054617 20 C 0.334186 21 O -0.253192 22 C 0.336667 23 O -0.253699 APT charges: 1 1 C -0.168030 2 C -0.026431 3 C -0.032581 4 C -0.159401 5 H 0.143705 6 H 0.140010 7 H 0.116506 8 H 0.107718 9 C -0.162956 10 H 0.101789 11 H 0.101004 12 C -0.161630 13 H 0.103851 14 H 0.099452 15 O -0.253041 16 C -0.178138 17 C -0.189934 18 H 0.118827 19 H 0.135317 20 C 0.334186 21 O -0.253192 22 C 0.336667 23 O -0.253699 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.024325 2 C 0.081287 3 C 0.083925 4 C -0.019391 9 C 0.039836 12 C 0.041674 15 O -0.253041 16 C -0.059311 17 C -0.054617 20 C 0.334186 21 O -0.253192 22 C 0.336667 23 O -0.253699 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.2012 Y= -0.5985 Z= -2.5337 Tot= 7.6573 N-N= 4.534025111481D+02 E-N=-8.102015147333D+02 KE=-4.641026832451D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 85.291 8.306 112.643 2.507 -3.835 49.494 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 0.004720892 0.159482687 0.048283307 2 6 -0.007044088 -0.030431538 -0.070251983 3 6 -0.040553016 -0.023673594 -0.060670828 4 6 0.106896531 -0.115058166 0.052378520 5 1 -0.014817209 -0.016275088 -0.031160558 6 1 -0.021873451 0.003056522 -0.031636760 7 1 0.011403434 -0.005595041 -0.014012316 8 1 0.002013755 0.007204811 -0.006432231 9 6 0.007662919 -0.007423054 -0.025985945 10 1 -0.000272091 0.000464055 -0.000764122 11 1 -0.002199985 0.001269933 -0.001713210 12 6 0.001259966 0.012555218 -0.018376631 13 1 0.000201427 -0.000567236 -0.001105056 14 1 -0.000342790 -0.001620631 0.000320270 15 8 0.006205173 0.005032812 0.011005223 16 6 0.009573828 0.010718019 0.041582998 17 6 -0.032363306 0.013748848 0.062980546 18 1 -0.005787943 0.000665545 -0.002395349 19 1 -0.008130280 -0.009605261 0.006978670 20 6 -0.002987117 -0.011093983 0.032858215 21 8 0.013800731 -0.028919778 -0.006409117 22 6 -0.011208719 0.010025431 0.023256538 23 8 -0.016158659 0.026039488 -0.008730182 ------------------------------------------------------------------- Cartesian Forces: Max 0.159482687 RMS 0.034750897 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.113926448 RMS 0.017409065 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02299 -0.01060 0.00204 0.00256 0.00615 Eigenvalues --- 0.01097 0.01111 0.01395 0.01732 0.02051 Eigenvalues --- 0.02470 0.02645 0.02820 0.03164 0.03372 Eigenvalues --- 0.03526 0.03631 0.03664 0.03739 0.03952 Eigenvalues --- 0.04052 0.04163 0.04474 0.04632 0.05195 Eigenvalues --- 0.05240 0.05610 0.05980 0.06661 0.07195 Eigenvalues --- 0.07419 0.07761 0.09082 0.10048 0.10360 Eigenvalues --- 0.11767 0.14915 0.15258 0.17479 0.20381 Eigenvalues --- 0.24308 0.26409 0.26825 0.28633 0.29145 Eigenvalues --- 0.29957 0.31879 0.32041 0.32282 0.32379 Eigenvalues --- 0.32420 0.32703 0.33799 0.34024 0.34372 Eigenvalues --- 0.35051 0.36059 0.37619 0.39197 0.47087 Eigenvalues --- 0.49950 1.10490 1.11345 Eigenvectors required to have negative eigenvalues: R10 R6 A33 D71 D69 1 0.65057 0.61727 -0.11677 -0.10526 -0.10253 D67 A8 D79 D80 D6 1 0.09143 -0.08828 0.08792 0.07469 -0.06958 RFO step: Lambda0=8.685763065D-02 Lambda=-1.32782269D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.285 Iteration 1 RMS(Cart)= 0.02772618 RMS(Int)= 0.00296292 Iteration 2 RMS(Cart)= 0.00458154 RMS(Int)= 0.00040442 Iteration 3 RMS(Cart)= 0.00000478 RMS(Int)= 0.00040441 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86369 -0.02837 0.00000 -0.02133 -0.02145 2.84225 R2 2.87795 -0.11393 0.00000 -0.08627 -0.08597 2.79198 R3 2.11615 -0.01222 0.00000 -0.00578 -0.00578 2.11036 R4 2.11840 -0.00609 0.00000 -0.00415 -0.00415 2.11425 R5 2.85873 -0.01550 0.00000 -0.00679 -0.00682 2.85190 R6 3.77945 -0.08697 0.00000 0.00282 0.00302 3.78247 R7 2.88416 -0.03277 0.00000 -0.03737 -0.03704 2.84712 R8 2.11842 -0.00914 0.00000 -0.01121 -0.01121 2.10721 R9 2.88415 -0.01789 0.00000 -0.02140 -0.02130 2.86285 R10 3.77945 -0.08521 0.00000 0.23745 0.23704 4.01650 R11 2.11615 -0.01260 0.00000 -0.00468 -0.00468 2.11147 R12 2.11617 0.00008 0.00000 0.00055 0.00055 2.11672 R13 2.11615 0.00002 0.00000 0.00193 0.00193 2.11807 R14 2.87796 -0.00597 0.00000 0.00283 0.00292 2.88088 R15 2.11616 0.00019 0.00000 0.00000 0.00000 2.11616 R16 2.11615 0.00115 0.00000 0.00187 0.00187 2.11803 R17 2.70301 -0.03738 0.00000 -0.00997 -0.01008 2.69293 R18 2.70301 -0.03494 0.00000 -0.01514 -0.01532 2.68769 R19 2.86794 -0.03182 0.00000 -0.03037 -0.03053 2.83742 R20 2.11189 -0.00348 0.00000 -0.01288 -0.01288 2.09901 R21 2.88176 -0.02620 0.00000 -0.02574 -0.02564 2.85612 R22 2.11189 -0.00838 0.00000 -0.00613 -0.00613 2.10575 R23 2.85094 -0.01765 0.00000 -0.00586 -0.00586 2.84508 R24 2.31929 -0.02649 0.00000 -0.00409 -0.00409 2.31521 R25 2.31929 -0.02566 0.00000 -0.00407 -0.00407 2.31522 A1 1.92444 0.01606 0.00000 0.02143 0.02120 1.94564 A2 1.89168 0.01438 0.00000 0.02334 0.02263 1.91430 A3 1.92432 0.00240 0.00000 0.01425 0.01310 1.93742 A4 1.92443 0.00930 0.00000 0.01462 0.01458 1.93901 A5 1.92630 -0.00165 0.00000 0.00500 0.00430 1.93060 A6 1.91414 -0.00295 0.00000 0.00146 0.00212 1.91626 A7 1.92509 0.00538 0.00000 0.01128 0.01126 1.93635 A8 1.76251 -0.00117 0.00000 -0.03152 -0.03177 1.73074 A9 2.00510 -0.00801 0.00000 -0.00239 -0.00234 2.00276 A10 1.91767 0.01092 0.00000 0.03421 0.03245 1.95012 A11 1.90355 -0.00345 0.00000 0.02338 0.02205 1.92560 A12 1.76789 0.00019 0.00000 -0.03594 -0.03592 1.73197 A13 1.91763 0.00696 0.00000 0.03953 0.03806 1.95569 A14 1.91973 -0.00845 0.00000 -0.02894 -0.02817 1.89156 A15 2.03068 -0.00560 0.00000 -0.03308 -0.03277 1.99791 A16 1.91766 0.01487 0.00000 0.02269 0.02311 1.94076 A17 1.92433 0.00119 0.00000 0.01547 0.01434 1.93867 A18 1.91065 0.01700 0.00000 0.01781 0.01699 1.92764 A19 1.91065 0.00007 0.00000 0.00461 0.00462 1.91527 A20 1.91069 -0.00117 0.00000 -0.00594 -0.00592 1.90477 A21 1.91766 -0.00211 0.00000 0.00190 0.00184 1.91950 A22 1.87565 0.00001 0.00000 -0.00054 -0.00054 1.87511 A23 1.92434 0.00470 0.00000 0.00116 0.00109 1.92542 A24 1.92436 -0.00147 0.00000 -0.00127 -0.00118 1.92318 A25 1.92509 -0.01050 0.00000 0.00527 0.00507 1.93016 A26 1.92135 0.00260 0.00000 0.00055 0.00058 1.92193 A27 1.89222 0.00230 0.00000 -0.00436 -0.00429 1.88793 A28 1.92436 0.00710 0.00000 0.00457 0.00458 1.92894 A29 1.92433 0.00019 0.00000 -0.00550 -0.00540 1.91893 A30 1.87561 -0.00149 0.00000 -0.00089 -0.00091 1.87469 A31 1.92938 -0.00909 0.00000 -0.00800 -0.00816 1.92122 A32 1.94311 -0.00174 0.00000 -0.02896 -0.02911 1.91400 A33 1.62813 0.00497 0.00000 -0.05348 -0.05244 1.57569 A34 2.18530 -0.00970 0.00000 0.00153 0.00141 2.18671 A35 1.93018 0.00847 0.00000 0.03965 0.03801 1.96820 A36 1.83360 0.00023 0.00000 0.01148 0.01134 1.84495 A37 1.93220 0.00073 0.00000 0.03523 0.03402 1.96621 A38 1.71797 0.00882 0.00000 0.01715 0.01705 1.73501 A39 1.87027 -0.00102 0.00000 -0.02072 -0.02106 1.84921 A40 2.10933 -0.00983 0.00000 -0.01736 -0.01717 2.09216 A41 1.94588 0.00850 0.00000 0.01863 0.01880 1.96469 A42 1.86457 -0.01099 0.00000 -0.00939 -0.00931 1.85526 A43 1.94286 0.00599 0.00000 0.01528 0.01500 1.95786 A44 1.90176 0.00844 0.00000 -0.00020 -0.00004 1.90172 A45 2.14587 -0.02626 0.00000 -0.02443 -0.02452 2.12135 A46 2.23556 0.01782 0.00000 0.02462 0.02453 2.26009 A47 1.89502 0.01145 0.00000 0.00606 0.00606 1.90108 A48 2.14587 -0.02752 0.00000 -0.02245 -0.02245 2.12342 A49 2.24214 0.01609 0.00000 0.01639 0.01639 2.25853 D1 3.14104 0.01117 0.00000 0.00748 0.00723 -3.13491 D2 1.00984 -0.00073 0.00000 -0.01986 -0.02011 0.98973 D3 -1.21626 0.01305 0.00000 -0.02153 -0.02184 -1.23809 D4 1.03321 -0.01054 0.00000 -0.03764 -0.03791 0.99530 D5 -1.09799 -0.02244 0.00000 -0.06498 -0.06525 -1.16324 D6 2.95910 -0.00866 0.00000 -0.06665 -0.06698 2.89212 D7 0.02019 0.00228 0.00000 -0.01451 -0.01430 0.00589 D8 -2.08722 -0.02921 0.00000 -0.06117 -0.06127 -2.14849 D9 2.10836 0.03184 0.00000 0.03709 0.03729 2.14565 D10 0.00095 0.00035 0.00000 -0.00957 -0.00968 -0.00873 D11 -1.01122 0.01421 0.00000 0.03361 0.03344 -0.97778 D12 -3.13866 0.01051 0.00000 0.02404 0.02391 -3.11476 D13 1.09737 0.00950 0.00000 0.02733 0.02717 1.12454 D14 3.14114 -0.00001 0.00000 0.00430 0.00418 -3.13786 D15 1.01371 -0.00370 0.00000 -0.00528 -0.00535 1.00835 D16 -1.03345 -0.00472 0.00000 -0.00198 -0.00209 -1.03554 D17 1.16371 0.00271 0.00000 0.03784 0.03801 1.20172 D18 -0.96373 -0.00098 0.00000 0.02826 0.02848 -0.93525 D19 -3.01089 -0.00200 0.00000 0.03156 0.03175 -2.97914 D20 0.97101 -0.01893 0.00000 -0.02242 -0.02267 0.94835 D21 2.99005 -0.00632 0.00000 -0.00146 -0.00194 2.98811 D22 -1.04379 -0.00726 0.00000 -0.01547 -0.01567 -1.05946 D23 3.00190 -0.01014 0.00000 -0.02090 -0.02096 2.98094 D24 -1.26225 0.00247 0.00000 0.00006 -0.00024 -1.26249 D25 0.98709 0.00153 0.00000 -0.01394 -0.01397 0.97313 D26 -1.21029 -0.00823 0.00000 -0.02849 -0.02838 -1.23867 D27 0.80874 0.00438 0.00000 -0.00753 -0.00765 0.80109 D28 3.05809 0.00344 0.00000 -0.02154 -0.02138 3.03671 D29 3.14108 -0.01289 0.00000 -0.04887 -0.04934 3.09174 D30 -1.02647 0.00882 0.00000 -0.00404 -0.00431 -1.03078 D31 -1.03919 0.00021 0.00000 0.03524 0.03571 -1.00348 D32 1.07644 0.02192 0.00000 0.08007 0.08074 1.15718 D33 1.11144 -0.00776 0.00000 -0.01167 -0.01151 1.09993 D34 -3.05612 0.01394 0.00000 0.03316 0.03352 -3.02259 D35 -3.12936 -0.00830 0.00000 -0.03815 -0.03863 3.11520 D36 -1.07751 -0.00893 0.00000 -0.03958 -0.04005 -1.11757 D37 1.03819 -0.01283 0.00000 -0.04372 -0.04412 0.99407 D38 -1.02642 0.00723 0.00000 0.04269 0.04323 -0.98319 D39 1.02542 0.00660 0.00000 0.04127 0.04180 1.06722 D40 3.14112 0.00270 0.00000 0.03712 0.03774 -3.10432 D41 1.16891 -0.00281 0.00000 0.01079 0.01082 1.17973 D42 -3.06243 -0.00344 0.00000 0.00937 0.00940 -3.05304 D43 -0.94673 -0.00734 0.00000 0.00522 0.00533 -0.94140 D44 -1.26611 0.01913 0.00000 0.01029 0.01018 -1.25593 D45 3.03410 0.00798 0.00000 -0.00237 -0.00311 3.03100 D46 0.96951 0.00722 0.00000 -0.00442 -0.00471 0.96480 D47 2.98896 0.01001 0.00000 0.00111 0.00149 2.99044 D48 1.00598 -0.00114 0.00000 -0.01155 -0.01180 0.99418 D49 -1.05861 -0.00190 0.00000 -0.01361 -0.01340 -1.07201 D50 0.79468 0.01230 0.00000 -0.00143 -0.00103 0.79365 D51 -1.18830 0.00115 0.00000 -0.01409 -0.01432 -1.20261 D52 3.03030 0.00039 0.00000 -0.01615 -0.01592 3.01438 D53 -0.01740 0.00002 0.00000 0.00875 0.00873 -0.00867 D54 2.10825 0.00103 0.00000 0.01598 0.01594 2.12419 D55 -2.10668 0.00372 0.00000 0.01431 0.01429 -2.09239 D56 -2.12481 -0.00172 0.00000 0.00105 0.00107 -2.12373 D57 0.00085 -0.00070 0.00000 0.00828 0.00829 0.00914 D58 2.06910 0.00199 0.00000 0.00661 0.00664 2.07574 D59 2.09008 -0.00374 0.00000 0.00178 0.00180 2.09187 D60 -2.06745 -0.00272 0.00000 0.00901 0.00901 -2.05845 D61 0.00080 -0.00004 0.00000 0.00734 0.00736 0.00816 D62 0.00000 0.00532 0.00000 0.01107 0.01121 0.01121 D63 3.14159 0.00515 0.00000 0.01928 0.01920 -3.12240 D64 -0.01721 -0.00371 0.00000 -0.00986 -0.00991 -0.02713 D65 -3.14159 -0.00463 0.00000 -0.01047 -0.01056 3.13104 D66 0.18898 -0.00059 0.00000 0.00464 0.00450 0.19348 D67 -1.77042 -0.00646 0.00000 0.01356 0.01350 -1.75692 D68 2.38655 -0.01177 0.00000 -0.01032 -0.01035 2.37621 D69 1.97385 0.00849 0.00000 -0.05253 -0.05330 1.92054 D70 0.01445 0.00262 0.00000 -0.04361 -0.04431 -0.02986 D71 -2.11176 -0.00269 0.00000 -0.06749 -0.06815 -2.17992 D72 -2.22390 0.01391 0.00000 0.01673 0.01681 -2.20709 D73 2.09989 0.00804 0.00000 0.02565 0.02581 2.12570 D74 -0.02632 0.00273 0.00000 0.00177 0.00196 -0.02436 D75 -2.26276 0.00708 0.00000 0.02272 0.02289 -2.23986 D76 0.87884 0.00726 0.00000 0.01396 0.01407 0.89291 D77 0.01680 -0.00468 0.00000 -0.00753 -0.00778 0.00902 D78 -3.12479 -0.00449 0.00000 -0.01629 -0.01660 -3.14139 D79 2.10089 0.00592 0.00000 0.06475 0.06493 2.16582 D80 -1.04070 0.00610 0.00000 0.05599 0.05611 -0.98459 D81 1.96559 -0.00183 0.00000 0.01007 0.01016 1.97575 D82 -1.19445 -0.00141 0.00000 0.01021 0.01035 -1.18410 D83 0.02737 0.00055 0.00000 0.00467 0.00463 0.03200 D84 -3.13267 0.00098 0.00000 0.00481 0.00482 -3.12785 D85 -2.10075 -0.00636 0.00000 -0.02131 -0.02159 -2.12234 D86 1.02239 -0.00593 0.00000 -0.02116 -0.02139 1.00100 Item Value Threshold Converged? Maximum Force 0.113926 0.000450 NO RMS Force 0.017409 0.000300 NO Maximum Displacement 0.133770 0.001800 NO RMS Displacement 0.030097 0.001200 NO Predicted change in Energy=-1.278647D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.337175 -2.400025 0.083621 2 6 0 -0.833742 -2.435531 0.108238 3 6 0 -1.715157 -0.018795 0.157080 4 6 0 -2.846116 -1.013383 0.116338 5 1 0 -2.741483 -2.995106 0.937763 6 1 0 -3.533857 -0.858109 0.983146 7 1 0 -2.088017 1.031766 0.130373 8 1 0 -0.455191 -3.487873 0.076300 9 6 0 -0.829631 -0.277709 1.358703 10 1 0 0.022613 0.449147 1.364167 11 1 0 -1.421906 -0.107851 2.294989 12 6 0 -0.304844 -1.708517 1.320379 13 1 0 0.814948 -1.715924 1.315781 14 1 0 -0.640165 -2.263388 2.234653 15 8 0 -1.266389 -1.670759 -3.722467 16 6 0 -0.808837 -0.456011 -1.715061 17 6 0 -0.111616 -1.783754 -1.641081 18 1 0 -0.115015 0.401679 -1.585652 19 1 0 0.988889 -1.681571 -1.499129 20 6 0 -1.513826 -0.437974 -3.051839 21 8 0 -2.209152 0.436702 -3.554303 22 6 0 -0.455329 -2.512907 -2.912651 23 8 0 -0.122195 -3.632767 -3.281373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504053 0.000000 3 C 2.462226 2.572915 0.000000 4 C 1.477453 2.464188 1.506630 0.000000 5 H 1.116757 2.154231 3.243646 2.147769 0.000000 6 H 2.149115 3.247206 2.166681 1.117342 2.279621 7 H 3.441141 3.687254 1.115086 2.181180 4.158676 8 H 2.173783 1.118814 3.691686 3.441109 2.492403 9 C 2.898750 2.493969 1.514955 2.480101 3.349121 10 H 3.914866 3.260686 2.166996 3.453358 4.436769 11 H 3.313899 3.247447 2.159764 2.755882 3.452475 12 C 2.477524 1.509162 2.489459 2.896721 2.781890 13 H 3.452838 2.166605 3.259488 3.916072 3.798342 14 H 2.743255 2.142136 3.241930 3.303936 2.575436 15 O 4.020536 3.930185 4.240432 4.202868 5.064340 16 C 3.057820 2.691382 2.125438 2.795567 4.149651 17 C 2.882273 2.001598 2.986605 3.340582 3.877371 18 H 3.946392 3.381655 2.402991 3.515406 4.980372 19 H 3.752862 2.544419 3.580463 4.214674 4.645373 20 C 3.789282 3.799847 3.242439 3.484744 4.895201 21 O 4.614964 4.853419 3.771720 3.997758 5.677969 22 C 3.540018 3.045480 4.151025 4.139953 4.503854 23 O 4.212953 3.664578 5.236533 5.081866 5.006834 6 7 8 9 10 6 H 0.000000 7 H 2.527707 0.000000 8 H 4.149243 4.805849 0.000000 9 C 2.791191 2.192499 3.477056 0.000000 10 H 3.808225 2.513255 4.169775 1.120120 0.000000 11 H 2.596952 2.535349 4.157123 1.120836 1.806464 12 C 3.356106 3.479220 2.176338 1.524494 2.182810 13 H 4.445064 4.169196 2.507861 2.185165 2.306007 14 H 3.451743 4.169209 2.488386 2.178556 2.924870 15 O 5.286265 4.777351 4.288423 5.286741 5.659449 16 C 3.855871 2.693587 3.539241 3.079002 3.315458 17 C 4.410796 3.869285 2.443657 3.432554 3.746382 18 H 4.458057 2.689700 4.243397 3.105072 2.953409 19 H 5.224462 4.414162 2.798225 3.666749 3.697582 20 C 4.531903 3.551944 4.495314 4.466172 4.759069 21 O 4.901002 3.734382 5.626717 5.152775 5.401136 22 C 5.233825 4.948774 3.143944 4.835357 5.224304 23 O 6.125707 6.104288 3.377254 5.769505 6.185792 11 12 13 14 15 11 H 0.000000 12 C 2.181702 0.000000 13 H 2.923741 1.119826 0.000000 14 H 2.293709 1.120811 1.805933 0.000000 15 O 6.219055 5.133838 5.451417 6.019189 0.000000 16 C 4.071556 3.322150 3.661975 4.346873 2.390532 17 C 4.474166 2.968711 3.099380 3.940904 2.382946 18 H 4.126374 3.596384 3.710443 4.687547 3.191651 19 H 4.762757 3.102273 2.820488 4.115027 3.166958 20 C 5.357799 4.710861 5.111992 5.660603 1.425035 21 O 5.927100 5.656048 6.123455 6.577554 2.314838 22 C 5.817050 4.311407 4.486471 5.156661 1.422263 23 O 6.723845 4.991214 5.068170 5.707016 2.313703 16 17 18 19 20 16 C 0.000000 17 C 1.501497 0.000000 18 H 1.110750 2.186138 0.000000 19 H 2.186422 1.114317 2.359242 0.000000 20 C 1.511394 2.401574 2.193489 3.197034 0.000000 21 O 2.478029 3.604234 2.874408 4.351815 1.225155 22 C 2.406244 1.505553 3.220488 2.185161 2.333482 23 O 3.607851 2.471744 4.376331 2.866717 3.492282 21 22 23 21 O 0.000000 22 C 3.491104 0.000000 23 O 4.581535 1.225162 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.245489 -0.522867 1.536046 2 6 0 1.178855 -1.259356 0.226345 3 6 0 1.562218 1.259318 -0.133103 4 6 0 1.470288 0.923152 1.332665 5 1 0 2.045703 -0.966200 2.176561 6 1 0 2.387616 1.266713 1.870186 7 1 0 1.680746 2.355659 -0.298646 8 1 0 1.001649 -2.352237 0.387448 9 6 0 2.671901 0.462025 -0.787333 10 1 0 2.713495 0.698864 -1.881337 11 1 0 3.654306 0.764656 -0.340604 12 6 0 2.435437 -1.029283 -0.577172 13 1 0 2.365308 -1.558188 -1.561728 14 1 0 3.296003 -1.477547 -0.016187 15 8 0 -2.503987 0.112870 0.231448 16 6 0 -0.397549 0.698693 -0.735183 17 6 0 -0.520527 -0.797726 -0.725178 18 1 0 -0.208547 1.107717 -1.750438 19 1 0 -0.431374 -1.240968 -1.743653 20 6 0 -1.679962 1.218711 -0.127474 21 8 0 -2.035131 2.374128 0.072201 22 6 0 -1.846976 -1.108386 -0.084310 23 8 0 -2.363376 -2.195018 0.147173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2647439 0.6924351 0.5402903 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.2821735014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001050 0.000429 0.000472 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = 0.897497028209E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 1.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004961778 0.132403398 0.049173650 2 6 -0.001040431 -0.030071518 -0.071099350 3 6 -0.034870788 -0.017420708 -0.058440781 4 6 0.089888387 -0.096280030 0.048385644 5 1 -0.013176117 -0.017124139 -0.030357346 6 1 -0.021314916 0.005651891 -0.030349798 7 1 0.010731970 -0.003917277 -0.012529419 8 1 0.001600057 0.005677888 -0.004433298 9 6 0.008955515 -0.006735086 -0.023264504 10 1 -0.000142241 0.000292600 -0.000604177 11 1 -0.001814579 0.001194944 -0.001261310 12 6 0.001901281 0.012601162 -0.015513265 13 1 0.000096385 0.000010469 -0.001066370 14 1 -0.000057706 -0.001456526 0.000208925 15 8 0.004221849 0.003323394 0.007525190 16 6 0.007624614 0.013745410 0.041675301 17 6 -0.029748348 0.009987277 0.062117737 18 1 -0.004942180 0.001341972 -0.001753698 19 1 -0.006591823 -0.008616935 0.006316380 20 6 -0.005168963 -0.009040947 0.029147072 21 8 0.010642845 -0.021967501 -0.005921586 22 6 -0.009547192 0.006824987 0.020193180 23 8 -0.012209396 0.019575273 -0.008148177 ------------------------------------------------------------------- Cartesian Forces: Max 0.132403398 RMS 0.030600261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088897866 RMS 0.014898412 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02298 -0.00973 0.00204 0.00256 0.00614 Eigenvalues --- 0.01100 0.01111 0.01395 0.01732 0.02048 Eigenvalues --- 0.02473 0.02644 0.02809 0.03162 0.03372 Eigenvalues --- 0.03520 0.03631 0.03663 0.03738 0.03952 Eigenvalues --- 0.04050 0.04160 0.04478 0.04579 0.05190 Eigenvalues --- 0.05236 0.05607 0.05992 0.06660 0.07193 Eigenvalues --- 0.07419 0.07725 0.09080 0.10045 0.10367 Eigenvalues --- 0.11767 0.14900 0.15261 0.17474 0.20381 Eigenvalues --- 0.24754 0.26407 0.26823 0.28636 0.29146 Eigenvalues --- 0.29964 0.31879 0.32042 0.32282 0.32379 Eigenvalues --- 0.32424 0.32703 0.33800 0.34025 0.34376 Eigenvalues --- 0.35066 0.36116 0.37626 0.39193 0.47119 Eigenvalues --- 0.50072 1.10491 1.11353 Eigenvectors required to have negative eigenvalues: R6 R10 A33 D71 D69 1 0.63687 0.62071 -0.11998 -0.11027 -0.10537 D67 D79 A8 D80 D85 1 0.09682 0.09147 -0.08695 0.07850 -0.06693 RFO step: Lambda0=8.270937420D-02 Lambda=-1.11815856D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.302 Iteration 1 RMS(Cart)= 0.02917800 RMS(Int)= 0.00324300 Iteration 2 RMS(Cart)= 0.00498685 RMS(Int)= 0.00048246 Iteration 3 RMS(Cart)= 0.00000562 RMS(Int)= 0.00048244 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84225 -0.02136 0.00000 -0.02234 -0.02249 2.81975 R2 2.79198 -0.08890 0.00000 -0.06156 -0.06123 2.73076 R3 2.11036 -0.00932 0.00000 -0.00596 -0.00596 2.10440 R4 2.11425 -0.00467 0.00000 -0.00389 -0.00389 2.11036 R5 2.85190 -0.01143 0.00000 -0.00673 -0.00679 2.84511 R6 3.78247 -0.08199 0.00000 0.01044 0.01062 3.79310 R7 2.84712 -0.02484 0.00000 -0.03612 -0.03570 2.81142 R8 2.10721 -0.00698 0.00000 -0.01004 -0.01004 2.09717 R9 2.86285 -0.01305 0.00000 -0.02010 -0.01997 2.84288 R10 4.01650 -0.07938 0.00000 0.24042 0.23999 4.25649 R11 2.11147 -0.00964 0.00000 -0.00485 -0.00485 2.10662 R12 2.11672 0.00008 0.00000 0.00073 0.00073 2.11745 R13 2.11807 0.00009 0.00000 0.00211 0.00211 2.12018 R14 2.88088 -0.00354 0.00000 0.00294 0.00304 2.88392 R15 2.11616 0.00010 0.00000 0.00009 0.00009 2.11626 R16 2.11803 0.00091 0.00000 0.00183 0.00183 2.11986 R17 2.69293 -0.02838 0.00000 -0.00617 -0.00629 2.68663 R18 2.68769 -0.02678 0.00000 -0.01213 -0.01234 2.67534 R19 2.83742 -0.02303 0.00000 -0.02903 -0.02921 2.80821 R20 2.09901 -0.00226 0.00000 -0.01231 -0.01231 2.08671 R21 2.85612 -0.02029 0.00000 -0.02385 -0.02371 2.83241 R22 2.10575 -0.00650 0.00000 -0.00598 -0.00598 2.09977 R23 2.84508 -0.01313 0.00000 -0.00492 -0.00493 2.84015 R24 2.31521 -0.01929 0.00000 -0.00278 -0.00278 2.31242 R25 2.31522 -0.01876 0.00000 -0.00287 -0.00287 2.31235 A1 1.94564 0.01357 0.00000 0.01887 0.01853 1.96416 A2 1.91430 0.01208 0.00000 0.02657 0.02574 1.94005 A3 1.93742 0.00290 0.00000 0.01601 0.01472 1.95213 A4 1.93901 0.00756 0.00000 0.01486 0.01478 1.95379 A5 1.93060 -0.00143 0.00000 0.00888 0.00805 1.93865 A6 1.91626 -0.00123 0.00000 0.00107 0.00178 1.91804 A7 1.93635 0.00539 0.00000 0.01309 0.01293 1.94927 A8 1.73074 -0.00060 0.00000 -0.03259 -0.03284 1.69791 A9 2.00276 -0.00903 0.00000 -0.00812 -0.00801 1.99475 A10 1.95012 0.00925 0.00000 0.03338 0.03120 1.98132 A11 1.92560 -0.00302 0.00000 0.02520 0.02356 1.94915 A12 1.73197 0.00071 0.00000 -0.03804 -0.03785 1.69412 A13 1.95569 0.00660 0.00000 0.03947 0.03761 1.99330 A14 1.89156 -0.00724 0.00000 -0.03134 -0.03049 1.86107 A15 1.99791 -0.00680 0.00000 -0.03704 -0.03667 1.96123 A16 1.94076 0.01217 0.00000 0.02159 0.02200 1.96276 A17 1.93867 0.00195 0.00000 0.01658 0.01522 1.95389 A18 1.92764 0.01451 0.00000 0.02120 0.02021 1.94786 A19 1.91527 0.00004 0.00000 0.00373 0.00371 1.91898 A20 1.90477 -0.00125 0.00000 -0.00640 -0.00635 1.89842 A21 1.91950 -0.00113 0.00000 0.00454 0.00450 1.92400 A22 1.87511 0.00009 0.00000 -0.00071 -0.00071 1.87440 A23 1.92542 0.00340 0.00000 0.00011 0.00003 1.92545 A24 1.92318 -0.00115 0.00000 -0.00148 -0.00139 1.92179 A25 1.93016 -0.00838 0.00000 0.00692 0.00667 1.93683 A26 1.92193 0.00209 0.00000 0.00067 0.00075 1.92268 A27 1.88793 0.00188 0.00000 -0.00505 -0.00500 1.88293 A28 1.92894 0.00550 0.00000 0.00269 0.00269 1.93163 A29 1.91893 0.00020 0.00000 -0.00483 -0.00470 1.91423 A30 1.87469 -0.00113 0.00000 -0.00085 -0.00088 1.87381 A31 1.92122 -0.00706 0.00000 -0.00767 -0.00784 1.91339 A32 1.91400 -0.00156 0.00000 -0.02776 -0.02790 1.88611 A33 1.57569 0.00463 0.00000 -0.06162 -0.06038 1.51531 A34 2.18671 -0.00948 0.00000 0.00111 0.00105 2.18776 A35 1.96820 0.00767 0.00000 0.04036 0.03827 2.00647 A36 1.84495 0.00030 0.00000 0.01104 0.01083 1.85577 A37 1.96621 0.00065 0.00000 0.03784 0.03629 2.00251 A38 1.73501 0.00896 0.00000 0.01754 0.01735 1.75236 A39 1.84921 -0.00106 0.00000 -0.02451 -0.02483 1.82438 A40 2.09216 -0.01015 0.00000 -0.02144 -0.02123 2.07094 A41 1.96469 0.00701 0.00000 0.02095 0.02111 1.98579 A42 1.85526 -0.00899 0.00000 -0.00738 -0.00725 1.84801 A43 1.95786 0.00543 0.00000 0.01794 0.01746 1.97532 A44 1.90172 0.00663 0.00000 -0.00067 -0.00047 1.90125 A45 2.12135 -0.02176 0.00000 -0.02304 -0.02316 2.09819 A46 2.26009 0.01514 0.00000 0.02364 0.02352 2.28360 A47 1.90108 0.00911 0.00000 0.00446 0.00445 1.90554 A48 2.12342 -0.02263 0.00000 -0.01997 -0.01996 2.10346 A49 2.25853 0.01353 0.00000 0.01552 0.01552 2.27406 D1 -3.13491 0.00980 0.00000 0.00880 0.00854 -3.12637 D2 0.98973 -0.00146 0.00000 -0.02489 -0.02514 0.96459 D3 -1.23809 0.01229 0.00000 -0.02173 -0.02205 -1.26015 D4 0.99530 -0.01176 0.00000 -0.04335 -0.04365 0.95165 D5 -1.16324 -0.02302 0.00000 -0.07705 -0.07733 -1.24057 D6 2.89212 -0.00926 0.00000 -0.07389 -0.07424 2.81788 D7 0.00589 0.00197 0.00000 -0.01435 -0.01412 -0.00823 D8 -2.14849 -0.02690 0.00000 -0.06913 -0.06920 -2.21769 D9 2.14565 0.02917 0.00000 0.04458 0.04476 2.19041 D10 -0.00873 0.00031 0.00000 -0.01020 -0.01032 -0.01905 D11 -0.97778 0.01201 0.00000 0.03555 0.03538 -0.94240 D12 -3.11476 0.00928 0.00000 0.02705 0.02693 -3.08782 D13 1.12454 0.00839 0.00000 0.03062 0.03046 1.15500 D14 -3.13786 -0.00049 0.00000 0.00089 0.00072 -3.13714 D15 1.00835 -0.00322 0.00000 -0.00761 -0.00773 1.00062 D16 -1.03554 -0.00411 0.00000 -0.00404 -0.00420 -1.03973 D17 1.20172 0.00212 0.00000 0.03798 0.03813 1.23985 D18 -0.93525 -0.00060 0.00000 0.02948 0.02968 -0.90557 D19 -2.97914 -0.00149 0.00000 0.03305 0.03322 -2.94592 D20 0.94835 -0.01627 0.00000 -0.02232 -0.02258 0.92577 D21 2.98811 -0.00534 0.00000 -0.00047 -0.00107 2.98704 D22 -1.05946 -0.00694 0.00000 -0.01598 -0.01617 -1.07563 D23 2.98094 -0.00852 0.00000 -0.02098 -0.02108 2.95986 D24 -1.26249 0.00240 0.00000 0.00087 0.00043 -1.26205 D25 0.97313 0.00081 0.00000 -0.01464 -0.01467 0.95846 D26 -1.23867 -0.00641 0.00000 -0.02888 -0.02868 -1.26735 D27 0.80109 0.00452 0.00000 -0.00703 -0.00717 0.79392 D28 3.03671 0.00292 0.00000 -0.02254 -0.02227 3.01444 D29 3.09174 -0.01198 0.00000 -0.05319 -0.05367 3.03806 D30 -1.03078 0.00954 0.00000 -0.00141 -0.00164 -1.03243 D31 -1.00348 0.00119 0.00000 0.04186 0.04236 -0.96112 D32 1.15718 0.02271 0.00000 0.09364 0.09439 1.25157 D33 1.09993 -0.00743 0.00000 -0.01017 -0.01005 1.08988 D34 -3.02259 0.01410 0.00000 0.04161 0.04198 -2.98061 D35 3.11520 -0.00752 0.00000 -0.04165 -0.04218 3.07303 D36 -1.11757 -0.00813 0.00000 -0.04409 -0.04462 -1.16219 D37 0.99407 -0.01104 0.00000 -0.04712 -0.04755 0.94651 D38 -0.98319 0.00717 0.00000 0.05024 0.05086 -0.93233 D39 1.06722 0.00657 0.00000 0.04780 0.04842 1.11564 D40 -3.10432 0.00365 0.00000 0.04476 0.04548 -3.05884 D41 1.17973 -0.00263 0.00000 0.01073 0.01072 1.19046 D42 -3.05304 -0.00323 0.00000 0.00829 0.00828 -3.04476 D43 -0.94140 -0.00615 0.00000 0.00525 0.00534 -0.93606 D44 -1.25593 0.01683 0.00000 0.00530 0.00519 -1.25073 D45 3.03100 0.00702 0.00000 -0.00913 -0.00993 3.02107 D46 0.96480 0.00613 0.00000 -0.00845 -0.00880 0.95600 D47 2.99044 0.00876 0.00000 -0.00355 -0.00310 2.98734 D48 0.99418 -0.00105 0.00000 -0.01798 -0.01822 0.97596 D49 -1.07201 -0.00194 0.00000 -0.01731 -0.01710 -1.08911 D50 0.79365 0.01085 0.00000 -0.00331 -0.00287 0.79078 D51 -1.20261 0.00104 0.00000 -0.01774 -0.01799 -1.22060 D52 3.01438 0.00015 0.00000 -0.01706 -0.01687 2.99752 D53 -0.00867 0.00023 0.00000 0.00838 0.00829 -0.00038 D54 2.12419 0.00092 0.00000 0.01575 0.01567 2.13986 D55 -2.09239 0.00304 0.00000 0.01336 0.01330 -2.07908 D56 -2.12373 -0.00129 0.00000 0.00068 0.00068 -2.12306 D57 0.00914 -0.00059 0.00000 0.00806 0.00805 0.01719 D58 2.07574 0.00152 0.00000 0.00566 0.00569 2.08143 D59 2.09187 -0.00279 0.00000 0.00240 0.00239 2.09426 D60 -2.05845 -0.00209 0.00000 0.00978 0.00977 -2.04868 D61 0.00816 0.00003 0.00000 0.00738 0.00741 0.01556 D62 0.01121 0.00464 0.00000 0.00993 0.01011 0.02132 D63 -3.12240 0.00435 0.00000 0.01842 0.01838 -3.10402 D64 -0.02713 -0.00304 0.00000 -0.00998 -0.01006 -0.03719 D65 3.13104 -0.00370 0.00000 -0.01095 -0.01108 3.11996 D66 0.19348 -0.00019 0.00000 0.00690 0.00676 0.20024 D67 -1.75692 -0.00601 0.00000 0.01854 0.01851 -1.73841 D68 2.37621 -0.01097 0.00000 -0.01179 -0.01181 2.36440 D69 1.92054 0.00774 0.00000 -0.06103 -0.06190 1.85864 D70 -0.02986 0.00192 0.00000 -0.04939 -0.05015 -0.08000 D71 -2.17992 -0.00304 0.00000 -0.07972 -0.08046 -2.26038 D72 -2.20709 0.01346 0.00000 0.01859 0.01865 -2.18844 D73 2.12570 0.00765 0.00000 0.03023 0.03041 2.15610 D74 -0.02436 0.00269 0.00000 -0.00010 0.00009 -0.02427 D75 -2.23986 0.00653 0.00000 0.02339 0.02356 -2.21630 D76 0.89291 0.00662 0.00000 0.01371 0.01382 0.90674 D77 0.00902 -0.00437 0.00000 -0.00576 -0.00603 0.00299 D78 -3.14139 -0.00428 0.00000 -0.01544 -0.01577 3.12602 D79 2.16582 0.00579 0.00000 0.07536 0.07561 2.24143 D80 -0.98459 0.00587 0.00000 0.06569 0.06587 -0.91872 D81 1.97575 -0.00045 0.00000 0.01142 0.01147 1.98722 D82 -1.18410 -0.00018 0.00000 0.01202 0.01215 -1.17195 D83 0.03200 0.00018 0.00000 0.00604 0.00602 0.03801 D84 -3.12785 0.00045 0.00000 0.00665 0.00670 -3.12115 D85 -2.12234 -0.00579 0.00000 -0.02611 -0.02649 -2.14883 D86 1.00100 -0.00552 0.00000 -0.02551 -0.02581 0.97519 Item Value Threshold Converged? Maximum Force 0.088898 0.000450 NO RMS Force 0.014898 0.000300 NO Maximum Displacement 0.139825 0.001800 NO RMS Displacement 0.031340 0.001200 NO Predicted change in Energy=-8.049200D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.332185 -2.359842 0.080917 2 6 0 -0.841344 -2.417596 0.104721 3 6 0 -1.744544 0.001558 0.231072 4 6 0 -2.835170 -1.006681 0.145292 5 1 0 -2.772093 -3.003764 0.875871 6 1 0 -3.579201 -0.877270 0.965287 7 1 0 -2.105052 1.049716 0.176323 8 1 0 -0.463225 -3.466324 0.038829 9 6 0 -0.822626 -0.274083 1.387479 10 1 0 0.025896 0.457707 1.382787 11 1 0 -1.389080 -0.124725 2.344347 12 6 0 -0.290992 -1.702488 1.309905 13 1 0 0.828560 -1.706784 1.283390 14 1 0 -0.606397 -2.273020 2.222816 15 8 0 -1.254436 -1.697278 -3.728640 16 6 0 -0.787588 -0.455679 -1.756046 17 6 0 -0.104651 -1.770972 -1.646876 18 1 0 -0.141024 0.421396 -1.577072 19 1 0 0.990798 -1.694266 -1.477268 20 6 0 -1.492772 -0.455528 -3.078640 21 8 0 -2.196696 0.392666 -3.610105 22 6 0 -0.458105 -2.523150 -2.899128 23 8 0 -0.151268 -3.652256 -3.257288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492149 0.000000 3 C 2.438048 2.585351 0.000000 4 C 1.445054 2.442881 1.487740 0.000000 5 H 1.113601 2.160106 3.240923 2.127455 0.000000 6 H 2.129596 3.257153 2.162724 1.114775 2.276268 7 H 3.418446 3.691116 1.109774 2.182385 4.167135 8 H 2.172346 1.116757 3.702019 3.418669 2.499095 9 C 2.887259 2.498092 1.504389 2.475896 3.393129 10 H 3.897947 3.263882 2.160781 3.444057 4.479675 11 H 3.317877 3.251645 2.146680 2.775765 3.515397 12 C 2.471638 1.505568 2.486054 2.883281 2.835060 13 H 3.444232 2.164045 3.262923 3.899786 3.848757 14 H 2.752020 2.135984 3.230499 3.299569 2.653015 15 O 4.014132 3.922265 4.336539 4.240635 5.021126 16 C 3.063666 2.704526 2.252437 2.848031 4.166291 17 C 2.879921 2.007220 3.059052 3.354361 3.872890 18 H 3.909655 3.373241 2.452942 3.502051 4.967009 19 H 3.730033 2.526388 3.643671 4.212303 4.627245 20 C 3.783362 3.795769 3.350599 3.535468 4.875277 21 O 4.606333 4.851236 3.887423 4.058180 5.656042 22 C 3.524133 3.030037 4.222230 4.149531 4.453779 23 O 4.191700 3.647423 5.296937 5.077395 4.936828 6 7 8 9 10 6 H 0.000000 7 H 2.551245 0.000000 8 H 4.155819 4.807194 0.000000 9 C 2.853206 2.205439 3.484025 0.000000 10 H 3.866936 2.519319 4.176540 1.120504 0.000000 11 H 2.695322 2.567540 4.164001 1.121951 1.807203 12 C 3.407648 3.485749 2.180921 1.526103 2.184530 13 H 4.496403 4.174922 2.512692 2.188580 2.310665 14 H 3.516684 4.180272 2.492844 2.177221 2.926143 15 O 5.301877 4.849562 4.236669 5.327909 5.692969 16 C 3.921288 2.781362 3.520053 3.148961 3.368725 17 C 4.437860 3.909212 2.417519 3.458826 3.763365 18 H 4.468913 2.706766 4.222478 3.120390 2.964784 19 H 5.245803 4.455118 2.748259 3.675894 3.707012 20 C 4.569946 3.638053 4.454602 4.519761 4.800488 21 O 4.945531 3.844106 5.586721 5.225751 5.465631 22 C 5.232960 4.993616 3.085644 4.854501 5.239710 23 O 6.105851 6.141294 3.316063 5.782442 6.201087 11 12 13 14 15 11 H 0.000000 12 C 2.182934 0.000000 13 H 2.923434 1.119875 0.000000 14 H 2.289658 1.121781 1.806169 0.000000 15 O 6.274729 5.129833 5.427652 6.014255 0.000000 16 C 4.157469 3.346819 3.662700 4.378002 2.377107 17 C 4.504415 2.963439 3.075949 3.934250 2.379322 18 H 4.151315 3.587201 3.694792 4.681410 3.218340 19 H 4.767810 3.067798 2.765449 4.071438 3.179585 20 C 5.434057 4.717893 5.097208 5.674009 1.421705 21 O 6.031206 5.676961 6.124227 6.607413 2.295598 22 C 5.840650 4.291547 4.451451 5.130192 1.415732 23 O 6.734535 4.967934 5.036137 5.669301 2.293707 16 17 18 19 20 16 C 0.000000 17 C 1.486040 0.000000 18 H 1.104237 2.193781 0.000000 19 H 2.185056 1.111152 2.401459 0.000000 20 C 1.498846 2.388978 2.202482 3.204213 0.000000 21 O 2.478469 3.593362 2.891339 4.366279 1.223682 22 C 2.385294 1.502943 3.243259 2.192728 2.319012 23 O 3.588416 2.476858 4.406572 2.882102 3.471400 21 22 23 21 O 0.000000 22 C 3.468453 0.000000 23 O 4.546389 1.223645 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237842 -0.494855 1.518713 2 6 0 1.168992 -1.244345 0.230290 3 6 0 1.648967 1.273340 -0.108721 4 6 0 1.499951 0.913248 1.327071 5 1 0 1.969645 -0.961424 2.216485 6 1 0 2.370865 1.260805 1.929927 7 1 0 1.746717 2.364856 -0.283750 8 1 0 0.950673 -2.327992 0.389011 9 6 0 2.707121 0.443283 -0.782890 10 1 0 2.745711 0.687276 -1.875825 11 1 0 3.705956 0.706576 -0.344963 12 6 0 2.420871 -1.042114 -0.581274 13 1 0 2.330097 -1.564704 -1.567569 14 1 0 3.271590 -1.518886 -0.026876 15 8 0 -2.513935 0.104789 0.223395 16 6 0 -0.431200 0.700463 -0.755394 17 6 0 -0.526955 -0.782397 -0.738886 18 1 0 -0.180944 1.140387 -1.736810 19 1 0 -0.411945 -1.249934 -1.740306 20 6 0 -1.700871 1.211533 -0.144426 21 8 0 -2.080733 2.354156 0.073550 22 6 0 -1.841351 -1.102434 -0.084076 23 8 0 -2.355152 -2.182857 0.172835 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2751383 0.6834037 0.5368383 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.0465610482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001158 0.000517 0.000546 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = 0.820251107725E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 1.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005768409 0.106244927 0.049231490 2 6 0.003798601 -0.029007258 -0.070072558 3 6 -0.029162967 -0.012535969 -0.055894059 4 6 0.073352069 -0.078259629 0.044802518 5 1 -0.011497489 -0.017133130 -0.029819480 6 1 -0.020263053 0.007790895 -0.029284704 7 1 0.009843260 -0.002310830 -0.010710304 8 1 0.001184252 0.004235974 -0.002427309 9 6 0.010248929 -0.006091301 -0.020965987 10 1 -0.000023036 0.000179782 -0.000412635 11 1 -0.001436233 0.001103328 -0.000876354 12 6 0.002267649 0.012481188 -0.013028789 13 1 0.000021106 0.000454842 -0.001032117 14 1 0.000188310 -0.001199399 0.000148909 15 8 0.002559641 0.001867979 0.004896339 16 6 0.005883385 0.015749706 0.041485196 17 6 -0.027384568 0.007321814 0.059672140 18 1 -0.004317102 0.002082695 -0.001025280 19 1 -0.005241443 -0.007731032 0.005730233 20 6 -0.006930781 -0.007267244 0.025151732 21 8 0.008080181 -0.016045296 -0.005383862 22 6 -0.008040589 0.003882355 0.017016260 23 8 -0.008898530 0.014185603 -0.007201378 ------------------------------------------------------------------- Cartesian Forces: Max 0.106244927 RMS 0.026728205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076097619 RMS 0.012692259 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02489 -0.00794 0.00204 0.00257 0.00612 Eigenvalues --- 0.01101 0.01110 0.01394 0.01728 0.02032 Eigenvalues --- 0.02474 0.02641 0.02786 0.03158 0.03373 Eigenvalues --- 0.03507 0.03630 0.03659 0.03733 0.03947 Eigenvalues --- 0.04046 0.04158 0.04488 0.04503 0.05176 Eigenvalues --- 0.05227 0.05594 0.05986 0.06657 0.07189 Eigenvalues --- 0.07417 0.07673 0.09073 0.10033 0.10370 Eigenvalues --- 0.11765 0.14851 0.15269 0.17449 0.20369 Eigenvalues --- 0.25168 0.26400 0.26816 0.28639 0.29142 Eigenvalues --- 0.29966 0.31879 0.32041 0.32282 0.32379 Eigenvalues --- 0.32426 0.32702 0.33799 0.34024 0.34381 Eigenvalues --- 0.35076 0.36165 0.37633 0.39184 0.47144 Eigenvalues --- 0.50205 1.10491 1.11362 Eigenvectors required to have negative eigenvalues: R6 R10 A33 D71 D69 1 0.63885 0.59726 -0.12737 -0.12047 -0.11382 D67 D79 D80 A8 D32 1 0.10147 0.10117 0.08817 -0.08271 0.07423 RFO step: Lambda0=7.441160860D-02 Lambda=-9.63744603D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.307 Iteration 1 RMS(Cart)= 0.03084576 RMS(Int)= 0.00362888 Iteration 2 RMS(Cart)= 0.00547760 RMS(Int)= 0.00050827 Iteration 3 RMS(Cart)= 0.00000713 RMS(Int)= 0.00050824 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81975 -0.01555 0.00000 -0.03081 -0.03059 2.78917 R2 2.73076 -0.06574 0.00000 -0.05376 -0.05361 2.67714 R3 2.10440 -0.00684 0.00000 -0.00487 -0.00487 2.09953 R4 2.11036 -0.00343 0.00000 -0.01176 -0.01176 2.09860 R5 2.84511 -0.00800 0.00000 -0.01718 -0.01678 2.82833 R6 3.79310 -0.07610 0.00000 0.24567 0.24549 4.03859 R7 2.81142 -0.01796 0.00000 -0.02049 -0.02060 2.79082 R8 2.09717 -0.00485 0.00000 -0.00347 -0.00347 2.09369 R9 2.84288 -0.00869 0.00000 -0.00748 -0.00784 2.83504 R10 4.25649 -0.07377 0.00000 -0.00389 -0.00384 4.25265 R11 2.10662 -0.00711 0.00000 -0.00602 -0.00602 2.10060 R12 2.11745 0.00010 0.00000 0.00033 0.00033 2.11777 R13 2.12018 0.00012 0.00000 0.00130 0.00130 2.12148 R14 2.88392 -0.00172 0.00000 0.00172 0.00176 2.88567 R15 2.11626 0.00004 0.00000 0.00052 0.00052 2.11677 R16 2.11986 0.00068 0.00000 0.00202 0.00202 2.12188 R17 2.68663 -0.02063 0.00000 -0.00995 -0.01025 2.67638 R18 2.67534 -0.01981 0.00000 -0.00347 -0.00355 2.67179 R19 2.80821 -0.01588 0.00000 -0.02406 -0.02398 2.78423 R20 2.08671 -0.00104 0.00000 -0.00081 -0.00081 2.08590 R21 2.83241 -0.01497 0.00000 -0.00823 -0.00834 2.82407 R22 2.09977 -0.00483 0.00000 -0.01231 -0.01231 2.08746 R23 2.84015 -0.00924 0.00000 -0.01547 -0.01523 2.82492 R24 2.31242 -0.01343 0.00000 -0.00164 -0.00164 2.31079 R25 2.31235 -0.01321 0.00000 -0.00170 -0.00170 2.31066 A1 1.96416 0.01103 0.00000 0.01526 0.01563 1.97979 A2 1.94005 0.00991 0.00000 0.01942 0.01833 1.95838 A3 1.95213 0.00326 0.00000 0.02606 0.02467 1.97680 A4 1.95379 0.00583 0.00000 0.03625 0.03391 1.98769 A5 1.93865 -0.00086 0.00000 0.02940 0.02767 1.96632 A6 1.91804 -0.00008 0.00000 -0.02715 -0.02704 1.89101 A7 1.94927 0.00508 0.00000 0.03906 0.03644 1.98571 A8 1.69791 0.00024 0.00000 -0.03821 -0.03709 1.66081 A9 1.99475 -0.00988 0.00000 -0.04706 -0.04663 1.94812 A10 1.98132 0.00750 0.00000 0.01224 0.01189 1.99321 A11 1.94915 -0.00245 0.00000 0.00990 0.00916 1.95831 A12 1.69412 0.00115 0.00000 0.00182 0.00261 1.69673 A13 1.99330 0.00584 0.00000 0.01606 0.01583 2.00913 A14 1.86107 -0.00597 0.00000 -0.03748 -0.03763 1.82344 A15 1.96123 -0.00765 0.00000 -0.00837 -0.00852 1.95271 A16 1.96276 0.00944 0.00000 0.01669 0.01646 1.97922 A17 1.95389 0.00249 0.00000 0.02168 0.02021 1.97410 A18 1.94786 0.01220 0.00000 0.02730 0.02602 1.97388 A19 1.91898 -0.00008 0.00000 -0.00108 -0.00095 1.91802 A20 1.89842 -0.00126 0.00000 -0.00530 -0.00516 1.89325 A21 1.92400 -0.00017 0.00000 0.00922 0.00875 1.93275 A22 1.87440 0.00014 0.00000 0.00008 0.00000 1.87440 A23 1.92545 0.00226 0.00000 0.00115 0.00122 1.92667 A24 1.92179 -0.00093 0.00000 -0.00445 -0.00425 1.91754 A25 1.93683 -0.00650 0.00000 -0.00304 -0.00270 1.93414 A26 1.92268 0.00166 0.00000 0.00596 0.00585 1.92853 A27 1.88293 0.00152 0.00000 -0.00347 -0.00356 1.87937 A28 1.93163 0.00401 0.00000 -0.00060 -0.00084 1.93079 A29 1.91423 0.00026 0.00000 0.00259 0.00262 1.91685 A30 1.87381 -0.00082 0.00000 -0.00144 -0.00139 1.87243 A31 1.91339 -0.00527 0.00000 -0.00722 -0.00735 1.90603 A32 1.88611 -0.00116 0.00000 0.03081 0.03087 1.91698 A33 1.51531 0.00410 0.00000 -0.02958 -0.02976 1.48555 A34 2.18776 -0.00900 0.00000 -0.03110 -0.03137 2.15639 A35 2.00647 0.00679 0.00000 0.01708 0.01705 2.02352 A36 1.85577 0.00018 0.00000 -0.00013 0.00034 1.85612 A37 2.00251 0.00051 0.00000 0.01294 0.01210 2.01460 A38 1.75236 0.00883 0.00000 -0.03355 -0.03396 1.71840 A39 1.82438 -0.00108 0.00000 -0.02870 -0.02780 1.79657 A40 2.07094 -0.01024 0.00000 -0.01844 -0.01852 2.05242 A41 1.98579 0.00558 0.00000 0.03608 0.03495 2.02074 A42 1.84801 -0.00696 0.00000 0.00315 0.00245 1.85046 A43 1.97532 0.00477 0.00000 0.03699 0.03589 2.01121 A44 1.90125 0.00507 0.00000 0.00227 0.00216 1.90341 A45 2.09819 -0.01745 0.00000 -0.01722 -0.01716 2.08102 A46 2.28360 0.01238 0.00000 0.01492 0.01498 2.29859 A47 1.90554 0.00694 0.00000 0.00150 0.00191 1.90745 A48 2.10346 -0.01790 0.00000 -0.02088 -0.02111 2.08235 A49 2.27406 0.01096 0.00000 0.01954 0.01931 2.29337 D1 -3.12637 0.00837 0.00000 0.06292 0.06339 -3.06298 D2 0.96459 -0.00211 0.00000 -0.03898 -0.03955 0.92504 D3 -1.26015 0.01154 0.00000 0.02123 0.02110 -1.23905 D4 0.95165 -0.01259 0.00000 0.00054 0.00081 0.95246 D5 -1.24057 -0.02307 0.00000 -0.10136 -0.10213 -1.34270 D6 2.81788 -0.00942 0.00000 -0.04115 -0.04149 2.77639 D7 -0.00823 0.00172 0.00000 0.01542 0.01498 0.00675 D8 -2.21769 -0.02443 0.00000 -0.05260 -0.05308 -2.27077 D9 2.19041 0.02645 0.00000 0.07463 0.07477 2.26518 D10 -0.01905 0.00031 0.00000 0.00661 0.00671 -0.01234 D11 -0.94240 0.00992 0.00000 0.04323 0.04362 -0.89878 D12 -3.08782 0.00812 0.00000 0.04194 0.04248 -3.04534 D13 1.15500 0.00732 0.00000 0.04240 0.04300 1.19800 D14 -3.13714 -0.00096 0.00000 -0.05685 -0.05779 3.08825 D15 1.00062 -0.00276 0.00000 -0.05813 -0.05893 0.94169 D16 -1.03973 -0.00356 0.00000 -0.05767 -0.05842 -1.09815 D17 1.23985 0.00132 0.00000 -0.00632 -0.00643 1.23342 D18 -0.90557 -0.00047 0.00000 -0.00761 -0.00758 -0.91314 D19 -2.94592 -0.00127 0.00000 -0.00715 -0.00706 -2.95298 D20 0.92577 -0.01346 0.00000 -0.02975 -0.02914 0.89662 D21 2.98704 -0.00429 0.00000 -0.01353 -0.01291 2.97412 D22 -1.07563 -0.00635 0.00000 -0.00226 -0.00200 -1.07763 D23 2.95986 -0.00690 0.00000 -0.01614 -0.01639 2.94347 D24 -1.26205 0.00227 0.00000 0.00008 -0.00016 -1.26221 D25 0.95846 0.00022 0.00000 0.01135 0.01076 0.96922 D26 -1.26735 -0.00464 0.00000 -0.01082 -0.01098 -1.27833 D27 0.79392 0.00453 0.00000 0.00540 0.00525 0.79918 D28 3.01444 0.00248 0.00000 0.01667 0.01617 3.03061 D29 3.03806 -0.01066 0.00000 -0.01872 -0.01860 3.01947 D30 -1.03243 0.01019 0.00000 0.04607 0.04634 -0.98608 D31 -0.96112 0.00212 0.00000 0.02416 0.02426 -0.93687 D32 1.25157 0.02297 0.00000 0.08895 0.08920 1.34076 D33 1.08988 -0.00678 0.00000 0.01905 0.01915 1.10904 D34 -2.98061 0.01406 0.00000 0.08384 0.08409 -2.89652 D35 3.07303 -0.00668 0.00000 -0.02582 -0.02570 3.04733 D36 -1.16219 -0.00729 0.00000 -0.02944 -0.02924 -1.19143 D37 0.94651 -0.00934 0.00000 -0.03259 -0.03238 0.91413 D38 -0.93233 0.00701 0.00000 0.01538 0.01550 -0.91683 D39 1.11564 0.00640 0.00000 0.01176 0.01196 1.12760 D40 -3.05884 0.00435 0.00000 0.00861 0.00882 -3.05002 D41 1.19046 -0.00249 0.00000 -0.02896 -0.02925 1.16121 D42 -3.04476 -0.00310 0.00000 -0.03258 -0.03279 -3.07755 D43 -0.93606 -0.00516 0.00000 -0.03573 -0.03593 -0.97199 D44 -1.25073 0.01426 0.00000 -0.00862 -0.00863 -1.25936 D45 3.02107 0.00583 0.00000 -0.01961 -0.01905 3.00202 D46 0.95600 0.00488 0.00000 -0.00313 -0.00325 0.95275 D47 2.98734 0.00742 0.00000 -0.01165 -0.01171 2.97563 D48 0.97596 -0.00101 0.00000 -0.02264 -0.02213 0.95383 D49 -1.08911 -0.00197 0.00000 -0.00616 -0.00633 -1.09544 D50 0.79078 0.00941 0.00000 0.00065 0.00014 0.79092 D51 -1.22060 0.00098 0.00000 -0.01033 -0.01028 -1.23088 D52 2.99752 0.00003 0.00000 0.00615 0.00552 3.00304 D53 -0.00038 0.00032 0.00000 -0.00897 -0.00891 -0.00929 D54 2.13986 0.00072 0.00000 -0.00389 -0.00390 2.13596 D55 -2.07908 0.00231 0.00000 -0.00443 -0.00449 -2.08357 D56 -2.12306 -0.00096 0.00000 -0.01447 -0.01437 -2.13742 D57 0.01719 -0.00056 0.00000 -0.00940 -0.00936 0.00783 D58 2.08143 0.00104 0.00000 -0.00994 -0.00995 2.07148 D59 2.09426 -0.00196 0.00000 -0.01252 -0.01249 2.08177 D60 -2.04868 -0.00155 0.00000 -0.00745 -0.00748 -2.05616 D61 0.01556 0.00004 0.00000 -0.00799 -0.00807 0.00749 D62 0.02132 0.00390 0.00000 0.00585 0.00591 0.02724 D63 -3.10402 0.00353 0.00000 0.00710 0.00720 -3.09682 D64 -0.03719 -0.00238 0.00000 -0.00975 -0.00993 -0.04713 D65 3.11996 -0.00282 0.00000 -0.01920 -0.01914 3.10081 D66 0.20024 0.00024 0.00000 0.01211 0.01181 0.21204 D67 -1.73841 -0.00536 0.00000 0.05017 0.05060 -1.68781 D68 2.36440 -0.00997 0.00000 -0.02289 -0.02303 2.34137 D69 1.85864 0.00693 0.00000 -0.00072 -0.00094 1.85770 D70 -0.08000 0.00133 0.00000 0.03735 0.03785 -0.04215 D71 -2.26038 -0.00328 0.00000 -0.03571 -0.03577 -2.29615 D72 -2.18844 0.01277 0.00000 0.02895 0.02861 -2.15983 D73 2.15610 0.00717 0.00000 0.06701 0.06740 2.22350 D74 -0.02427 0.00256 0.00000 -0.00605 -0.00622 -0.03050 D75 -2.21630 0.00580 0.00000 -0.01834 -0.01837 -2.23467 D76 0.90674 0.00583 0.00000 -0.02019 -0.02032 0.88642 D77 0.00299 -0.00392 0.00000 0.00032 0.00038 0.00337 D78 3.12602 -0.00388 0.00000 -0.00153 -0.00156 3.12446 D79 2.24143 0.00561 0.00000 0.03237 0.03271 2.27414 D80 -0.91872 0.00564 0.00000 0.03052 0.03077 -0.88795 D81 1.98722 0.00071 0.00000 -0.03962 -0.03962 1.94760 D82 -1.17195 0.00086 0.00000 -0.02946 -0.02942 -1.20137 D83 0.03801 -0.00013 0.00000 0.00989 0.01015 0.04816 D84 -3.12115 0.00002 0.00000 0.02005 0.02034 -3.10081 D85 -2.14883 -0.00526 0.00000 -0.06225 -0.06256 -2.21140 D86 0.97519 -0.00512 0.00000 -0.05209 -0.05237 0.92282 Item Value Threshold Converged? Maximum Force 0.076098 0.000450 NO RMS Force 0.012692 0.000300 NO Maximum Displacement 0.129101 0.001800 NO RMS Displacement 0.033049 0.001200 NO Predicted change in Energy=-6.384233D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.335941 -2.352863 0.107983 2 6 0 -0.864618 -2.450627 0.172196 3 6 0 -1.737415 -0.012542 0.228916 4 6 0 -2.814107 -1.019802 0.143965 5 1 0 -2.833565 -3.017601 0.846133 6 1 0 -3.616905 -0.864475 0.896970 7 1 0 -2.086685 1.034692 0.134931 8 1 0 -0.477640 -3.486028 0.065071 9 6 0 -0.806828 -0.272849 1.376508 10 1 0 0.047195 0.452195 1.346980 11 1 0 -1.364827 -0.095340 2.334340 12 6 0 -0.287643 -1.708362 1.336762 13 1 0 0.831644 -1.722145 1.295082 14 1 0 -0.593330 -2.249943 2.271663 15 8 0 -1.266263 -1.682686 -3.725330 16 6 0 -0.771542 -0.463404 -1.753038 17 6 0 -0.062533 -1.752976 -1.681789 18 1 0 -0.161573 0.434624 -1.553349 19 1 0 1.021205 -1.694659 -1.476041 20 6 0 -1.510945 -0.461109 -3.051732 21 8 0 -2.251131 0.365976 -3.564894 22 6 0 -0.436472 -2.498548 -2.922339 23 8 0 -0.143275 -3.620190 -3.311011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475964 0.000000 3 C 2.418668 2.590222 0.000000 4 C 1.416682 2.418381 1.476839 0.000000 5 H 1.111023 2.156943 3.257742 2.117692 0.000000 6 H 2.116286 3.258260 2.169002 1.111588 2.291759 7 H 3.396819 3.693546 1.107936 2.179488 4.181473 8 H 2.176967 1.110532 3.698510 3.398172 2.525840 9 C 2.876421 2.489262 1.500239 2.471087 3.452916 10 H 3.883658 3.261579 2.156590 3.435269 4.537523 11 H 3.316042 3.236117 2.139740 2.784383 3.593267 12 C 2.474025 1.496687 2.490976 2.877481 2.904573 13 H 3.441018 2.160756 3.264892 3.887140 3.913250 14 H 2.780071 2.126413 3.238473 3.312431 2.764071 15 O 4.035795 3.992714 4.318267 4.219797 5.013653 16 C 3.079090 2.768437 2.250406 2.842582 4.187069 17 C 2.954917 2.137128 3.079795 3.382615 3.958319 18 H 3.906146 3.434596 2.420682 3.468741 4.981457 19 H 3.769986 2.616200 3.653270 4.217757 4.690621 20 C 3.774010 3.843128 3.318908 3.496119 4.845444 21 O 4.570482 4.880729 3.847100 3.999120 5.589721 22 C 3.579394 3.124380 4.219370 4.152356 4.496315 23 O 4.254812 3.744455 5.299763 5.082541 4.988248 6 7 8 9 10 6 H 0.000000 7 H 2.555212 0.000000 8 H 4.173677 4.799042 0.000000 9 C 2.911445 2.211155 3.486079 0.000000 10 H 3.919408 2.522262 4.174726 1.120677 0.000000 11 H 2.780190 2.575936 4.175338 1.122638 1.807894 12 C 3.462592 3.493607 2.193944 1.527033 2.186373 13 H 4.547932 4.178845 2.517625 2.188991 2.312101 14 H 3.598793 4.193394 2.531864 2.180776 2.926920 15 O 5.249824 4.791540 4.270961 5.312953 5.657846 16 C 3.908899 2.745600 3.539513 3.135540 3.334481 17 C 4.480290 3.894709 2.495456 3.478208 3.748101 18 H 4.430693 2.629910 4.253315 3.082358 2.907885 19 H 5.275648 4.438870 2.798315 3.674273 3.677924 20 C 4.493331 3.567032 4.464562 4.487820 4.755059 21 O 4.825721 3.763367 5.582101 5.187635 5.423674 22 C 5.231871 4.955188 3.146654 4.854996 5.212284 23 O 6.112870 6.108951 3.395251 5.798089 6.190112 11 12 13 14 15 11 H 0.000000 12 C 2.181130 0.000000 13 H 2.924216 1.120148 0.000000 14 H 2.289422 1.122851 1.806331 0.000000 15 O 6.264901 5.155883 5.441260 6.061233 0.000000 16 C 4.146579 3.366146 3.666834 4.407006 2.370935 17 C 4.535750 3.027262 3.108419 4.019764 2.372755 18 H 4.103999 3.600141 3.708327 4.692976 3.228133 19 H 4.771790 3.102440 2.777735 4.118294 3.208108 20 C 5.400455 4.723450 5.096345 5.690384 1.416282 21 O 5.983253 5.673129 6.122346 6.607324 2.278754 22 C 5.854053 4.334338 4.471864 5.202313 1.413852 23 O 6.766591 5.027696 5.076331 5.765967 2.277430 16 17 18 19 20 16 C 0.000000 17 C 1.473353 0.000000 18 H 1.103808 2.193604 0.000000 19 H 2.192410 1.104636 2.436962 0.000000 20 C 1.494432 2.375618 2.206421 3.227419 0.000000 21 O 2.481910 3.581341 2.901255 4.395191 1.222816 22 C 2.370939 1.494882 3.248569 2.205185 2.307031 23 O 3.575934 2.479389 4.419415 2.903584 3.452179 21 22 23 21 O 0.000000 22 C 3.451284 0.000000 23 O 4.516308 1.222748 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.262457 -0.458933 1.528279 2 6 0 1.232835 -1.262381 0.290513 3 6 0 1.637240 1.261254 -0.130169 4 6 0 1.488547 0.920695 1.299154 5 1 0 1.939529 -0.893186 2.294679 6 1 0 2.298101 1.341450 1.934147 7 1 0 1.692264 2.348767 -0.334638 8 1 0 0.977914 -2.330833 0.453937 9 6 0 2.690945 0.432582 -0.803762 10 1 0 2.703767 0.651773 -1.902719 11 1 0 3.692671 0.726847 -0.391126 12 6 0 2.446253 -1.055003 -0.560770 13 1 0 2.341473 -1.601615 -1.532865 14 1 0 3.322840 -1.501761 -0.019663 15 8 0 -2.512409 0.119787 0.223244 16 6 0 -0.435403 0.671154 -0.778444 17 6 0 -0.562634 -0.796676 -0.770961 18 1 0 -0.160700 1.127053 -1.745442 19 1 0 -0.411412 -1.296978 -1.744126 20 6 0 -1.681134 1.204556 -0.148393 21 8 0 -2.046970 2.346571 0.090869 22 6 0 -1.862957 -1.094712 -0.096416 23 8 0 -2.402288 -2.154699 0.187590 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2785524 0.6785768 0.5364175 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 452.8664461019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005748 -0.000526 0.001215 Ang= 0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = 0.757341977244E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 1.0016 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 0.008898533 0.079367861 0.045589909 2 6 0.006289478 -0.027693431 -0.062726674 3 6 -0.025711731 -0.009371647 -0.053469043 4 6 0.056783962 -0.055566111 0.045024757 5 1 -0.009849970 -0.017076497 -0.029112578 6 1 -0.018732451 0.008486862 -0.028977117 7 1 0.008905503 -0.001908596 -0.008420397 8 1 0.001842842 0.003252825 -0.002209502 9 6 0.010860757 -0.005222021 -0.018052595 10 1 0.000185543 -0.000068631 -0.000239913 11 1 -0.001136984 0.001115025 -0.000787447 12 6 0.002687048 0.012740834 -0.012217952 13 1 0.000036863 0.000347669 -0.000996354 14 1 0.000249032 -0.000751789 0.000252956 15 8 0.001388011 0.000930737 0.003117242 16 6 0.007967391 0.017343283 0.040270884 17 6 -0.027097997 0.006959312 0.052758431 18 1 -0.003885681 0.001725269 -0.001143247 19 1 -0.004327396 -0.007928741 0.006457730 20 6 -0.008539118 -0.005970929 0.021019185 21 8 0.006445624 -0.011301628 -0.005012250 22 6 -0.006831205 0.000378399 0.014609873 23 8 -0.006428055 0.010211947 -0.005735900 ------------------------------------------------------------------- Cartesian Forces: Max 0.079367861 RMS 0.022683235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068792988 RMS 0.010700056 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03448 -0.00412 0.00204 0.00257 0.00609 Eigenvalues --- 0.01104 0.01108 0.01396 0.01735 0.02055 Eigenvalues --- 0.02463 0.02635 0.02787 0.03151 0.03362 Eigenvalues --- 0.03496 0.03627 0.03654 0.03727 0.03941 Eigenvalues --- 0.04058 0.04138 0.04413 0.04495 0.05158 Eigenvalues --- 0.05219 0.05570 0.05939 0.06654 0.07180 Eigenvalues --- 0.07412 0.07598 0.09060 0.10028 0.10350 Eigenvalues --- 0.11762 0.14799 0.15273 0.17421 0.20409 Eigenvalues --- 0.25742 0.26394 0.26804 0.28648 0.29138 Eigenvalues --- 0.29978 0.31876 0.32040 0.32282 0.32379 Eigenvalues --- 0.32435 0.32702 0.33809 0.34027 0.34379 Eigenvalues --- 0.35099 0.36222 0.37632 0.39173 0.47171 Eigenvalues --- 0.50320 1.10491 1.11366 Eigenvectors required to have negative eigenvalues: R6 R10 A33 D71 D67 1 -0.63493 -0.55534 0.12193 0.11756 -0.11348 D69 D79 R2 D32 D73 1 0.10614 -0.10166 -0.09957 -0.09744 -0.09572 RFO step: Lambda0=5.517351196D-02 Lambda=-8.79196472D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.375 Iteration 1 RMS(Cart)= 0.04032833 RMS(Int)= 0.00265435 Iteration 2 RMS(Cart)= 0.00340459 RMS(Int)= 0.00078936 Iteration 3 RMS(Cart)= 0.00000315 RMS(Int)= 0.00078935 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78917 -0.01140 0.00000 -0.02743 -0.02753 2.76164 R2 2.67714 -0.04144 0.00000 -0.00090 -0.00024 2.67690 R3 2.09953 -0.00471 0.00000 -0.00829 -0.00829 2.09124 R4 2.09860 -0.00218 0.00000 -0.00240 -0.00240 2.09620 R5 2.82833 -0.00486 0.00000 -0.00571 -0.00592 2.82240 R6 4.03859 -0.06879 0.00000 -0.01802 -0.01787 4.02071 R7 2.79082 -0.01373 0.00000 -0.04048 -0.03984 2.75098 R8 2.09369 -0.00390 0.00000 -0.00814 -0.00814 2.08555 R9 2.83504 -0.00552 0.00000 -0.01788 -0.01760 2.81744 R10 4.25265 -0.06635 0.00000 0.22319 0.22263 4.47528 R11 2.10060 -0.00491 0.00000 -0.00707 -0.00707 2.09353 R12 2.11777 0.00010 0.00000 0.00117 0.00117 2.11894 R13 2.12148 0.00007 0.00000 0.00236 0.00236 2.12383 R14 2.88567 0.00023 0.00000 0.00216 0.00226 2.88793 R15 2.11677 0.00007 0.00000 0.00061 0.00061 2.11738 R16 2.12188 0.00051 0.00000 0.00163 0.00163 2.12351 R17 2.67638 -0.01462 0.00000 0.00067 0.00053 2.67692 R18 2.67179 -0.01403 0.00000 -0.00707 -0.00745 2.66435 R19 2.78423 -0.01221 0.00000 -0.03463 -0.03499 2.74924 R20 2.08590 -0.00095 0.00000 -0.01200 -0.01200 2.07390 R21 2.82407 -0.01048 0.00000 -0.01853 -0.01825 2.80581 R22 2.08746 -0.00346 0.00000 -0.00478 -0.00478 2.08268 R23 2.82492 -0.00605 0.00000 -0.00093 -0.00103 2.82389 R24 2.31079 -0.00944 0.00000 -0.00126 -0.00126 2.30953 R25 2.31066 -0.00909 0.00000 -0.00131 -0.00131 2.30935 A1 1.97979 0.00821 0.00000 0.01422 0.01354 1.99333 A2 1.95838 0.00844 0.00000 0.04155 0.03984 1.99822 A3 1.97680 0.00356 0.00000 0.02375 0.02129 1.99810 A4 1.98769 0.00437 0.00000 0.01511 0.01484 2.00254 A5 1.96632 -0.00035 0.00000 0.01920 0.01781 1.98412 A6 1.89101 -0.00001 0.00000 -0.00281 -0.00184 1.88917 A7 1.98571 0.00476 0.00000 0.01475 0.01411 1.99982 A8 1.66081 0.00093 0.00000 -0.03005 -0.03039 1.63042 A9 1.94812 -0.01059 0.00000 -0.02731 -0.02690 1.92122 A10 1.99321 0.00570 0.00000 0.03325 0.03015 2.02336 A11 1.95831 -0.00139 0.00000 0.03530 0.03256 1.99087 A12 1.69673 0.00206 0.00000 -0.04203 -0.04125 1.65549 A13 2.00913 0.00519 0.00000 0.03564 0.03232 2.04146 A14 1.82344 -0.00474 0.00000 -0.03311 -0.03222 1.79122 A15 1.95271 -0.00864 0.00000 -0.05397 -0.05325 1.89946 A16 1.97922 0.00666 0.00000 0.01713 0.01736 1.99659 A17 1.97410 0.00300 0.00000 0.02464 0.02211 1.99620 A18 1.97388 0.01017 0.00000 0.03440 0.03245 2.00633 A19 1.91802 -0.00025 0.00000 0.00254 0.00240 1.92042 A20 1.89325 -0.00120 0.00000 -0.00804 -0.00794 1.88532 A21 1.93275 0.00061 0.00000 0.01021 0.01025 1.94300 A22 1.87440 0.00020 0.00000 -0.00128 -0.00128 1.87312 A23 1.92667 0.00115 0.00000 -0.00214 -0.00223 1.92444 A24 1.91754 -0.00057 0.00000 -0.00178 -0.00173 1.91582 A25 1.93414 -0.00436 0.00000 0.01191 0.01143 1.94557 A26 1.92853 0.00111 0.00000 -0.00104 -0.00080 1.92773 A27 1.87937 0.00102 0.00000 -0.00538 -0.00534 1.87403 A28 1.93079 0.00248 0.00000 -0.00107 -0.00103 1.92976 A29 1.91685 0.00035 0.00000 -0.00440 -0.00417 1.91268 A30 1.87243 -0.00052 0.00000 -0.00064 -0.00072 1.87170 A31 1.90603 -0.00392 0.00000 -0.00713 -0.00739 1.89864 A32 1.91698 -0.00028 0.00000 -0.02783 -0.02809 1.88889 A33 1.48555 0.00357 0.00000 -0.07523 -0.07338 1.41217 A34 2.15639 -0.00918 0.00000 -0.00622 -0.00602 2.15037 A35 2.02352 0.00548 0.00000 0.04732 0.04410 2.06762 A36 1.85612 0.00066 0.00000 0.01204 0.01142 1.86754 A37 2.01460 0.00053 0.00000 0.04183 0.03900 2.05360 A38 1.71840 0.00868 0.00000 0.02880 0.02846 1.74686 A39 1.79657 -0.00130 0.00000 -0.03699 -0.03736 1.75921 A40 2.05242 -0.01047 0.00000 -0.03741 -0.03725 2.01517 A41 2.02074 0.00437 0.00000 0.02552 0.02561 2.04635 A42 1.85046 -0.00525 0.00000 -0.00324 -0.00276 1.84770 A43 2.01121 0.00446 0.00000 0.02340 0.02191 2.03312 A44 1.90341 0.00340 0.00000 -0.00299 -0.00254 1.90086 A45 2.08102 -0.01323 0.00000 -0.01810 -0.01834 2.06268 A46 2.29859 0.00984 0.00000 0.02095 0.02071 2.31930 A47 1.90745 0.00509 0.00000 0.00095 0.00085 1.90829 A48 2.08235 -0.01375 0.00000 -0.01369 -0.01364 2.06871 A49 2.29337 0.00866 0.00000 0.01275 0.01280 2.30617 D1 -3.06298 0.00768 0.00000 0.01366 0.01345 -3.04953 D2 0.92504 -0.00303 0.00000 -0.04050 -0.04067 0.88437 D3 -1.23905 0.01077 0.00000 -0.01658 -0.01692 -1.25597 D4 0.95246 -0.01235 0.00000 -0.07025 -0.07076 0.88170 D5 -1.34270 -0.02305 0.00000 -0.12441 -0.12487 -1.46757 D6 2.77639 -0.00926 0.00000 -0.10049 -0.10112 2.67527 D7 0.00675 0.00131 0.00000 -0.01667 -0.01635 -0.00960 D8 -2.27077 -0.02226 0.00000 -0.10491 -0.10492 -2.37569 D9 2.26518 0.02406 0.00000 0.07707 0.07723 2.34241 D10 -0.01234 0.00049 0.00000 -0.01117 -0.01134 -0.02369 D11 -0.89878 0.00820 0.00000 0.04552 0.04538 -0.85340 D12 -3.04534 0.00727 0.00000 0.03936 0.03927 -3.00607 D13 1.19800 0.00669 0.00000 0.04381 0.04365 1.24166 D14 3.08825 -0.00231 0.00000 -0.00874 -0.00901 3.07924 D15 0.94169 -0.00323 0.00000 -0.01491 -0.01512 0.92657 D16 -1.09815 -0.00381 0.00000 -0.01045 -0.01074 -1.10889 D17 1.23342 0.00006 0.00000 0.03561 0.03578 1.26921 D18 -0.91314 -0.00086 0.00000 0.02944 0.02968 -0.88346 D19 -2.95298 -0.00144 0.00000 0.03390 0.03406 -2.91892 D20 0.89662 -0.01028 0.00000 -0.02138 -0.02161 0.87501 D21 2.97412 -0.00301 0.00000 0.00481 0.00376 2.97788 D22 -1.07763 -0.00548 0.00000 -0.02132 -0.02122 -1.09886 D23 2.94347 -0.00514 0.00000 -0.01832 -0.01848 2.92499 D24 -1.26221 0.00214 0.00000 0.00788 0.00689 -1.25532 D25 0.96922 -0.00033 0.00000 -0.01826 -0.01810 0.95112 D26 -1.27833 -0.00267 0.00000 -0.02531 -0.02486 -1.30319 D27 0.79918 0.00460 0.00000 0.00088 0.00050 0.79968 D28 3.03061 0.00214 0.00000 -0.02525 -0.02448 3.00612 D29 3.01947 -0.00905 0.00000 -0.05858 -0.05921 2.96026 D30 -0.98608 0.01094 0.00000 0.02478 0.02467 -0.96142 D31 -0.93687 0.00282 0.00000 0.06208 0.06267 -0.87419 D32 1.34076 0.02280 0.00000 0.14544 0.14655 1.48732 D33 1.10904 -0.00641 0.00000 -0.00883 -0.00887 1.10017 D34 -2.89652 0.01357 0.00000 0.07453 0.07502 -2.82150 D35 3.04733 -0.00568 0.00000 -0.05277 -0.05352 2.99381 D36 -1.19143 -0.00628 0.00000 -0.05754 -0.05829 -1.24972 D37 0.91413 -0.00737 0.00000 -0.05860 -0.05925 0.85488 D38 -0.91683 0.00651 0.00000 0.06790 0.06866 -0.84817 D39 1.12760 0.00592 0.00000 0.06313 0.06389 1.19149 D40 -3.05002 0.00483 0.00000 0.06207 0.06292 -2.98710 D41 1.16121 -0.00257 0.00000 0.00891 0.00891 1.17012 D42 -3.07755 -0.00316 0.00000 0.00415 0.00414 -3.07341 D43 -0.97199 -0.00425 0.00000 0.00309 0.00317 -0.96881 D44 -1.25936 0.01160 0.00000 -0.00087 -0.00114 -1.26050 D45 3.00202 0.00450 0.00000 -0.02205 -0.02308 2.97894 D46 0.95275 0.00362 0.00000 -0.01889 -0.01947 0.93328 D47 2.97563 0.00608 0.00000 -0.01230 -0.01162 2.96401 D48 0.95383 -0.00102 0.00000 -0.03349 -0.03356 0.92027 D49 -1.09544 -0.00190 0.00000 -0.03032 -0.02995 -1.12539 D50 0.79092 0.00805 0.00000 -0.00163 -0.00107 0.78985 D51 -1.23088 0.00095 0.00000 -0.02281 -0.02301 -1.25389 D52 3.00304 0.00007 0.00000 -0.01965 -0.01940 2.98364 D53 -0.00929 0.00014 0.00000 0.00834 0.00808 -0.00121 D54 2.13596 0.00027 0.00000 0.01454 0.01434 2.15030 D55 -2.08357 0.00137 0.00000 0.01037 0.01025 -2.07332 D56 -2.13742 -0.00073 0.00000 -0.00031 -0.00040 -2.13783 D57 0.00783 -0.00060 0.00000 0.00590 0.00585 0.01368 D58 2.07148 0.00050 0.00000 0.00173 0.00177 2.07325 D59 2.08177 -0.00133 0.00000 0.00367 0.00358 2.08535 D60 -2.05616 -0.00120 0.00000 0.00987 0.00984 -2.04632 D61 0.00749 -0.00010 0.00000 0.00571 0.00575 0.01324 D62 0.02724 0.00321 0.00000 0.00871 0.00903 0.03627 D63 -3.09682 0.00265 0.00000 0.01583 0.01596 -3.08086 D64 -0.04713 -0.00170 0.00000 -0.00861 -0.00878 -0.05590 D65 3.10081 -0.00191 0.00000 -0.01061 -0.01092 3.08990 D66 0.21204 0.00030 0.00000 0.00937 0.00936 0.22140 D67 -1.68781 -0.00447 0.00000 0.02775 0.02785 -1.65996 D68 2.34137 -0.00932 0.00000 -0.02048 -0.02037 2.32100 D69 1.85770 0.00655 0.00000 -0.07499 -0.07616 1.78154 D70 -0.04215 0.00178 0.00000 -0.05660 -0.05767 -0.09982 D71 -2.29615 -0.00307 0.00000 -0.10483 -0.10589 -2.40204 D72 -2.15983 0.01217 0.00000 0.02983 0.02995 -2.12988 D73 2.22350 0.00739 0.00000 0.04821 0.04844 2.27194 D74 -0.03050 0.00254 0.00000 -0.00002 0.00022 -0.03028 D75 -2.23467 0.00442 0.00000 0.02910 0.02933 -2.20534 D76 0.88642 0.00474 0.00000 0.02019 0.02039 0.90681 D77 0.00337 -0.00351 0.00000 -0.00521 -0.00558 -0.00222 D78 3.12446 -0.00319 0.00000 -0.01411 -0.01452 3.10994 D79 2.27414 0.00491 0.00000 0.10224 0.10260 2.37674 D80 -0.88795 0.00523 0.00000 0.09333 0.09366 -0.79429 D81 1.94760 0.00166 0.00000 0.02052 0.02040 1.96801 D82 -1.20137 0.00179 0.00000 0.02270 0.02280 -1.17857 D83 0.04816 -0.00053 0.00000 0.00531 0.00532 0.05348 D84 -3.10081 -0.00040 0.00000 0.00749 0.00771 -3.09310 D85 -2.21140 -0.00533 0.00000 -0.04395 -0.04476 -2.25615 D86 0.92282 -0.00520 0.00000 -0.04178 -0.04236 0.88045 Item Value Threshold Converged? Maximum Force 0.068793 0.000450 NO RMS Force 0.010700 0.000300 NO Maximum Displacement 0.212226 0.001800 NO RMS Displacement 0.040680 0.001200 NO Predicted change in Energy=-1.217152D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.325615 -2.328857 0.096448 2 6 0 -0.870234 -2.441824 0.165640 3 6 0 -1.770685 0.011542 0.306093 4 6 0 -2.808999 -0.999141 0.165898 5 1 0 -2.872482 -3.049502 0.733828 6 1 0 -3.684588 -0.865135 0.831264 7 1 0 -2.096996 1.058769 0.184328 8 1 0 -0.476930 -3.468753 0.020083 9 6 0 -0.791814 -0.269339 1.395028 10 1 0 0.057980 0.460512 1.345276 11 1 0 -1.311464 -0.111311 2.378953 12 6 0 -0.264936 -1.701518 1.312923 13 1 0 0.852858 -1.705897 1.235660 14 1 0 -0.536103 -2.257078 2.251303 15 8 0 -1.263599 -1.715376 -3.710665 16 6 0 -0.750585 -0.458697 -1.778788 17 6 0 -0.059288 -1.734142 -1.669716 18 1 0 -0.203170 0.456748 -1.520501 19 1 0 1.014688 -1.706565 -1.423849 20 6 0 -1.495762 -0.477176 -3.062891 21 8 0 -2.243066 0.325346 -3.602474 22 6 0 -0.444999 -2.513121 -2.885228 23 8 0 -0.177405 -3.648148 -3.250636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461398 0.000000 3 C 2.414408 2.617163 0.000000 4 C 1.416555 2.416639 1.455758 0.000000 5 H 1.106637 2.168204 3.281296 2.128510 0.000000 6 H 2.128203 3.293873 2.169653 1.107848 2.332482 7 H 3.396469 3.709372 1.103626 2.177678 4.216778 8 H 2.173207 1.109260 3.723984 3.399822 2.534536 9 C 2.877581 2.497446 1.490926 2.472328 3.534922 10 H 3.875781 3.267518 2.150695 3.426527 4.613206 11 H 3.340036 3.244183 2.126670 2.815753 3.711627 12 C 2.473816 1.493552 2.493103 2.877717 2.991940 13 H 3.433449 2.157678 3.270576 3.879831 3.991900 14 H 2.801946 2.120322 3.233368 3.331272 2.896435 15 O 3.999794 3.963358 4.401560 4.234264 4.911406 16 C 3.081352 2.779912 2.368218 2.882872 4.186640 17 C 2.934154 2.127670 3.143265 3.386829 3.926991 18 H 3.857317 3.419030 2.447807 3.428396 4.949850 19 H 3.722389 2.572939 3.701742 4.200991 4.644259 20 C 3.754838 3.830736 3.415331 3.524502 4.788245 21 O 4.553420 4.872431 3.949495 4.034250 5.530757 22 C 3.530024 3.081186 4.279708 4.146082 4.390666 23 O 4.190263 3.688654 5.346231 5.061148 4.847449 6 7 8 9 10 6 H 0.000000 7 H 2.576894 0.000000 8 H 4.210215 4.811449 0.000000 9 C 3.006816 2.221072 3.496553 0.000000 10 H 4.003544 2.519848 4.181075 1.121297 0.000000 11 H 2.931776 2.608165 4.187258 1.123884 1.808548 12 C 3.553246 3.499907 2.199886 1.528227 2.186251 13 H 4.632368 4.177357 2.520640 2.189530 2.310232 14 H 3.723838 4.207565 2.539686 2.179381 2.925596 15 O 5.216629 4.854009 4.196625 5.327449 5.660707 16 C 3.947903 2.823003 3.517281 3.179727 3.355369 17 C 4.489196 3.923019 2.457381 3.474896 3.731010 18 H 4.404367 2.618291 4.225861 3.061702 2.877654 19 H 5.279843 4.462721 2.723082 3.643507 3.644114 20 C 4.483963 3.642120 4.415007 4.517940 4.767107 21 O 4.811784 3.859937 5.535101 5.237825 5.458325 22 C 5.198376 4.990958 3.058608 4.845145 5.195445 23 O 6.058663 6.135052 3.289300 5.777200 6.169189 11 12 13 14 15 11 H 0.000000 12 C 2.181833 0.000000 13 H 2.921319 1.120469 0.000000 14 H 2.285124 1.123714 1.806804 0.000000 15 O 6.297520 5.121910 5.380113 6.030568 0.000000 16 C 4.209759 3.367364 3.635029 4.418349 2.361054 17 C 4.537978 2.989899 3.045327 3.984370 2.369850 18 H 4.093501 3.562334 3.659051 4.658562 3.261817 19 H 4.734672 3.021157 2.664429 4.026756 3.228033 20 C 5.457242 4.707622 5.050081 5.685917 1.416563 21 O 6.069268 5.672945 6.092474 6.621883 2.266188 22 C 5.850731 4.279673 4.395198 5.143716 1.409911 23 O 6.744447 4.962167 4.996061 5.686393 2.264299 16 17 18 19 20 16 C 0.000000 17 C 1.454836 0.000000 18 H 1.097458 2.200674 0.000000 19 H 2.190741 1.102105 2.484440 0.000000 20 C 1.484773 2.363125 2.218553 3.240404 0.000000 21 O 2.483557 3.570144 2.917714 4.414525 1.222152 22 C 2.353349 1.494340 3.277359 2.217396 2.297986 23 O 3.559139 2.485292 4.454683 2.920270 3.439241 21 22 23 21 O 0.000000 22 C 3.435751 0.000000 23 O 4.492149 1.222054 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.230161 -0.447159 1.516876 2 6 0 1.209736 -1.255499 0.299562 3 6 0 1.721141 1.280434 -0.096731 4 6 0 1.500498 0.926007 1.297876 5 1 0 1.792834 -0.897059 2.356897 6 1 0 2.221359 1.369720 2.012583 7 1 0 1.756627 2.360584 -0.320353 8 1 0 0.908959 -2.312645 0.449345 9 6 0 2.711879 0.412479 -0.795267 10 1 0 2.716687 0.641570 -1.892902 11 1 0 3.733180 0.660624 -0.397166 12 6 0 2.413165 -1.068477 -0.565005 13 1 0 2.279373 -1.599660 -1.542449 14 1 0 3.281755 -1.550808 -0.039989 15 8 0 -2.510312 0.109090 0.213882 16 6 0 -0.456854 0.676533 -0.803906 17 6 0 -0.553817 -0.774997 -0.789464 18 1 0 -0.107089 1.168324 -1.720541 19 1 0 -0.361298 -1.303018 -1.737496 20 6 0 -1.692491 1.200538 -0.168948 21 8 0 -2.081775 2.330697 0.085714 22 6 0 -1.841073 -1.091593 -0.099690 23 8 0 -2.367470 -2.150691 0.207934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2800214 0.6781141 0.5373636 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.0412181706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000799 0.002114 0.000322 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = 0.633150396623E-01 A.U. after 15 cycles NFock= 14 Conv=0.92D-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 0.007270868 0.069220309 0.045525020 2 6 0.003340376 -0.024948788 -0.053609576 3 6 -0.024706330 -0.008445072 -0.042945368 4 6 0.049232340 -0.051328132 0.040738175 5 1 -0.007870795 -0.014762244 -0.029000320 6 1 -0.016021530 0.009109191 -0.028681519 7 1 0.007466839 -0.000495519 -0.006094699 8 1 0.001365141 0.002169920 -0.000185969 9 6 0.012322160 -0.004695732 -0.017060753 10 1 0.000276253 -0.000084523 0.000059424 11 1 -0.000856787 0.000970944 -0.000618225 12 6 0.002979298 0.012478264 -0.010741639 13 1 0.000009599 0.000550420 -0.000822593 14 1 0.000374378 -0.000451363 0.000151931 15 8 0.000491769 0.000321030 0.002129703 16 6 0.010434680 0.014031114 0.032362917 17 6 -0.023378546 0.008838361 0.042584671 18 1 -0.004095106 0.002475483 0.000315532 19 1 -0.003624474 -0.007590948 0.006466344 20 6 -0.010013454 -0.005282731 0.016919848 21 8 0.005088102 -0.007488192 -0.004138088 22 6 -0.006006122 -0.001672001 0.011166001 23 8 -0.004078660 0.007080209 -0.004520817 ------------------------------------------------------------------- Cartesian Forces: Max 0.069220309 RMS 0.019962209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056392845 RMS 0.009017356 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04373 -0.00308 0.00204 0.00263 0.00631 Eigenvalues --- 0.01098 0.01109 0.01410 0.01765 0.02083 Eigenvalues --- 0.02462 0.02629 0.02798 0.03143 0.03370 Eigenvalues --- 0.03506 0.03625 0.03641 0.03713 0.03919 Eigenvalues --- 0.04045 0.04160 0.04459 0.04640 0.05152 Eigenvalues --- 0.05205 0.05521 0.05887 0.06644 0.07172 Eigenvalues --- 0.07407 0.07537 0.09027 0.09977 0.10300 Eigenvalues --- 0.11752 0.14679 0.15286 0.17354 0.20351 Eigenvalues --- 0.25489 0.26376 0.26779 0.28638 0.29117 Eigenvalues --- 0.29953 0.31873 0.32035 0.32282 0.32379 Eigenvalues --- 0.32429 0.32699 0.33798 0.34018 0.34373 Eigenvalues --- 0.35078 0.36134 0.37616 0.39158 0.47125 Eigenvalues --- 0.50247 1.10491 1.11364 Eigenvectors required to have negative eigenvalues: R6 R10 D71 A33 D69 1 -0.60015 -0.58416 0.13026 0.12466 0.12424 D32 D79 D5 D80 D67 1 -0.11953 -0.11386 0.10619 -0.10435 -0.10375 RFO step: Lambda0=3.486960564D-02 Lambda=-7.62084194D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.414 Iteration 1 RMS(Cart)= 0.04456354 RMS(Int)= 0.00258231 Iteration 2 RMS(Cart)= 0.00332962 RMS(Int)= 0.00081169 Iteration 3 RMS(Cart)= 0.00000328 RMS(Int)= 0.00081168 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76164 -0.01000 0.00000 -0.02981 -0.02984 2.73180 R2 2.67690 -0.03612 0.00000 -0.03046 -0.02996 2.64695 R3 2.09124 -0.00320 0.00000 -0.00475 -0.00475 2.08649 R4 2.09620 -0.00150 0.00000 0.00023 0.00023 2.09642 R5 2.82240 -0.00319 0.00000 -0.00181 -0.00197 2.82043 R6 4.02071 -0.05639 0.00000 -0.06939 -0.06898 3.95173 R7 2.75098 -0.01125 0.00000 -0.04232 -0.04184 2.70914 R8 2.08555 -0.00201 0.00000 -0.00390 -0.00390 2.08165 R9 2.81744 -0.00318 0.00000 -0.01294 -0.01250 2.80494 R10 4.47528 -0.05475 0.00000 0.22157 0.22074 4.69602 R11 2.09353 -0.00346 0.00000 -0.00354 -0.00354 2.08999 R12 2.11894 0.00015 0.00000 0.00072 0.00072 2.11966 R13 2.12383 -0.00001 0.00000 0.00234 0.00234 2.12617 R14 2.88793 -0.00104 0.00000 0.00139 0.00175 2.88969 R15 2.11738 0.00006 0.00000 0.00006 0.00006 2.11744 R16 2.12351 0.00026 0.00000 0.00115 0.00115 2.12466 R17 2.67692 -0.01019 0.00000 0.00300 0.00303 2.67994 R18 2.66435 -0.00997 0.00000 -0.00718 -0.00742 2.65693 R19 2.74924 -0.01061 0.00000 -0.04011 -0.04075 2.70849 R20 2.07390 0.00010 0.00000 -0.00897 -0.00897 2.06492 R21 2.80581 -0.00637 0.00000 -0.01336 -0.01311 2.79270 R22 2.08268 -0.00228 0.00000 -0.00105 -0.00105 2.08163 R23 2.82389 -0.00316 0.00000 0.00544 0.00526 2.82916 R24 2.30953 -0.00620 0.00000 -0.00100 -0.00100 2.30853 R25 2.30935 -0.00612 0.00000 -0.00136 -0.00136 2.30799 A1 1.99333 0.00718 0.00000 0.01748 0.01680 2.01013 A2 1.99822 0.00643 0.00000 0.03570 0.03368 2.03190 A3 1.99810 0.00235 0.00000 0.02165 0.01895 2.01704 A4 2.00254 0.00354 0.00000 0.00483 0.00483 2.00737 A5 1.98412 0.00032 0.00000 0.01880 0.01747 2.00160 A6 1.88917 -0.00039 0.00000 -0.00011 0.00126 1.89043 A7 1.99982 0.00332 0.00000 0.00425 0.00444 2.00426 A8 1.63042 0.00126 0.00000 -0.00892 -0.00952 1.62090 A9 1.92122 -0.00938 0.00000 -0.02811 -0.02804 1.89318 A10 2.02336 0.00473 0.00000 0.02543 0.02268 2.04604 A11 1.99087 -0.00057 0.00000 0.03678 0.03372 2.02458 A12 1.65549 0.00107 0.00000 -0.04288 -0.04189 1.61359 A13 2.04146 0.00315 0.00000 0.02439 0.02133 2.06279 A14 1.79122 -0.00383 0.00000 -0.01954 -0.01895 1.77227 A15 1.89946 -0.00744 0.00000 -0.06263 -0.06195 1.83751 A16 1.99659 0.00564 0.00000 0.02141 0.02150 2.01809 A17 1.99620 0.00194 0.00000 0.02091 0.01845 2.01465 A18 2.00633 0.00787 0.00000 0.02581 0.02379 2.03012 A19 1.92042 0.00008 0.00000 0.00419 0.00412 1.92454 A20 1.88532 -0.00090 0.00000 -0.00899 -0.00887 1.87645 A21 1.94300 0.00016 0.00000 0.00769 0.00753 1.95052 A22 1.87312 0.00003 0.00000 -0.00148 -0.00149 1.87163 A23 1.92444 0.00123 0.00000 0.00256 0.00250 1.92694 A24 1.91582 -0.00066 0.00000 -0.00458 -0.00448 1.91134 A25 1.94557 -0.00370 0.00000 0.00825 0.00746 1.95303 A26 1.92773 0.00104 0.00000 0.00068 0.00097 1.92869 A27 1.87403 0.00098 0.00000 -0.00495 -0.00478 1.86925 A28 1.92976 0.00215 0.00000 0.00213 0.00231 1.93207 A29 1.91268 0.00004 0.00000 -0.00679 -0.00652 1.90616 A30 1.87170 -0.00043 0.00000 0.00003 -0.00009 1.87161 A31 1.89864 -0.00320 0.00000 -0.00663 -0.00685 1.89180 A32 1.88889 -0.00069 0.00000 -0.03796 -0.03834 1.85055 A33 1.41217 0.00301 0.00000 -0.06985 -0.06790 1.34426 A34 2.15037 -0.00815 0.00000 0.00151 0.00183 2.15220 A35 2.06762 0.00510 0.00000 0.04259 0.03882 2.10644 A36 1.86754 0.00060 0.00000 0.01147 0.01087 1.87841 A37 2.05360 0.00003 0.00000 0.03446 0.03194 2.08553 A38 1.74686 0.00739 0.00000 0.04038 0.04023 1.78709 A39 1.75921 -0.00162 0.00000 -0.03447 -0.03513 1.72407 A40 2.01517 -0.00937 0.00000 -0.03181 -0.03183 1.98334 A41 2.04635 0.00392 0.00000 0.01863 0.01877 2.06512 A42 1.84770 -0.00352 0.00000 -0.00083 -0.00017 1.84753 A43 2.03312 0.00327 0.00000 0.00919 0.00807 2.04119 A44 1.90086 0.00248 0.00000 -0.00338 -0.00306 1.89780 A45 2.06268 -0.00969 0.00000 -0.01426 -0.01443 2.04825 A46 2.31930 0.00723 0.00000 0.01746 0.01730 2.33660 A47 1.90829 0.00362 0.00000 -0.00150 -0.00181 1.90648 A48 2.06871 -0.00981 0.00000 -0.00660 -0.00645 2.06227 A49 2.30617 0.00620 0.00000 0.00810 0.00825 2.31442 D1 -3.04953 0.00598 0.00000 -0.00658 -0.00692 -3.05646 D2 0.88437 -0.00326 0.00000 -0.03858 -0.03881 0.84557 D3 -1.25597 0.00884 0.00000 -0.01509 -0.01541 -1.27137 D4 0.88170 -0.01243 0.00000 -0.09774 -0.09832 0.78338 D5 -1.46757 -0.02167 0.00000 -0.12974 -0.13020 -1.59778 D6 2.67527 -0.00957 0.00000 -0.10625 -0.10681 2.56847 D7 -0.00960 0.00083 0.00000 -0.02489 -0.02453 -0.03413 D8 -2.37569 -0.01988 0.00000 -0.11216 -0.11213 -2.48782 D9 2.34241 0.02111 0.00000 0.07271 0.07285 2.41526 D10 -0.02369 0.00040 0.00000 -0.01455 -0.01475 -0.03844 D11 -0.85340 0.00750 0.00000 0.05033 0.05002 -0.80338 D12 -3.00607 0.00660 0.00000 0.04128 0.04103 -2.96504 D13 1.24166 0.00600 0.00000 0.04372 0.04336 1.28501 D14 3.07924 -0.00183 0.00000 0.01812 0.01804 3.09728 D15 0.92657 -0.00273 0.00000 0.00908 0.00904 0.93561 D16 -1.10889 -0.00334 0.00000 0.01152 0.01137 -1.09752 D17 1.26921 0.00028 0.00000 0.04253 0.04285 1.31206 D18 -0.88346 -0.00062 0.00000 0.03348 0.03386 -0.84961 D19 -2.91892 -0.00122 0.00000 0.03593 0.03619 -2.88274 D20 0.87501 -0.00843 0.00000 -0.01596 -0.01595 0.85907 D21 2.97788 -0.00236 0.00000 0.00609 0.00524 2.98313 D22 -1.09886 -0.00495 0.00000 -0.02634 -0.02605 -1.12491 D23 2.92499 -0.00419 0.00000 -0.01436 -0.01426 2.91073 D24 -1.25532 0.00188 0.00000 0.00769 0.00693 -1.24839 D25 0.95112 -0.00071 0.00000 -0.02473 -0.02437 0.92676 D26 -1.30319 -0.00242 0.00000 -0.02097 -0.02032 -1.32351 D27 0.79968 0.00365 0.00000 0.00108 0.00087 0.80055 D28 3.00612 0.00105 0.00000 -0.03135 -0.03042 2.97570 D29 2.96026 -0.00716 0.00000 -0.04728 -0.04777 2.91248 D30 -0.96142 0.01099 0.00000 0.03828 0.03820 -0.92321 D31 -0.87419 0.00354 0.00000 0.07464 0.07537 -0.79883 D32 1.48732 0.02168 0.00000 0.16020 0.16134 1.64866 D33 1.10017 -0.00448 0.00000 -0.00818 -0.00838 1.09179 D34 -2.82150 0.01366 0.00000 0.07738 0.07760 -2.74390 D35 2.99381 -0.00547 0.00000 -0.05885 -0.05958 2.93423 D36 -1.24972 -0.00590 0.00000 -0.06347 -0.06420 -1.31391 D37 0.85488 -0.00720 0.00000 -0.07026 -0.07090 0.78398 D38 -0.84817 0.00598 0.00000 0.06492 0.06542 -0.78275 D39 1.19149 0.00554 0.00000 0.06029 0.06080 1.25229 D40 -2.98710 0.00424 0.00000 0.05351 0.05410 -2.93300 D41 1.17012 -0.00239 0.00000 0.00942 0.00967 1.17979 D42 -3.07341 -0.00283 0.00000 0.00480 0.00506 -3.06835 D43 -0.96881 -0.00413 0.00000 -0.00198 -0.00165 -0.97046 D44 -1.26050 0.00968 0.00000 0.01516 0.01469 -1.24581 D45 2.97894 0.00344 0.00000 -0.00999 -0.01159 2.96735 D46 0.93328 0.00271 0.00000 -0.00611 -0.00693 0.92635 D47 2.96401 0.00523 0.00000 0.00554 0.00626 2.97027 D48 0.92027 -0.00101 0.00000 -0.01962 -0.02001 0.90025 D49 -1.12539 -0.00174 0.00000 -0.01573 -0.01536 -1.14075 D50 0.78985 0.00749 0.00000 0.01982 0.02052 0.81038 D51 -1.25389 0.00125 0.00000 -0.00533 -0.00575 -1.25964 D52 2.98364 0.00052 0.00000 -0.00144 -0.00110 2.98254 D53 -0.00121 0.00024 0.00000 0.00975 0.00957 0.00836 D54 2.15030 0.00051 0.00000 0.01799 0.01783 2.16813 D55 -2.07332 0.00130 0.00000 0.01514 0.01510 -2.05822 D56 -2.13783 -0.00083 0.00000 -0.00263 -0.00270 -2.14053 D57 0.01368 -0.00056 0.00000 0.00560 0.00556 0.01924 D58 2.07325 0.00023 0.00000 0.00276 0.00283 2.07608 D59 2.08535 -0.00121 0.00000 0.00042 0.00034 2.08569 D60 -2.04632 -0.00095 0.00000 0.00866 0.00860 -2.03772 D61 0.01324 -0.00016 0.00000 0.00581 0.00587 0.01912 D62 0.03627 0.00290 0.00000 0.01424 0.01448 0.05075 D63 -3.08086 0.00236 0.00000 0.02021 0.02026 -3.06060 D64 -0.05590 -0.00146 0.00000 -0.01555 -0.01558 -0.07148 D65 3.08990 -0.00169 0.00000 -0.01459 -0.01479 3.07511 D66 0.22140 0.00021 0.00000 -0.00237 -0.00225 0.21916 D67 -1.65996 -0.00368 0.00000 0.00755 0.00782 -1.65215 D68 2.32100 -0.00825 0.00000 -0.02031 -0.01993 2.30108 D69 1.78154 0.00504 0.00000 -0.09165 -0.09300 1.68854 D70 -0.09982 0.00115 0.00000 -0.08173 -0.08294 -0.18276 D71 -2.40204 -0.00342 0.00000 -0.10959 -0.11068 -2.51272 D72 -2.12988 0.01083 0.00000 0.01560 0.01561 -2.11426 D73 2.27194 0.00695 0.00000 0.02552 0.02568 2.29762 D74 -0.03028 0.00237 0.00000 -0.00234 -0.00207 -0.03235 D75 -2.20534 0.00414 0.00000 0.03564 0.03600 -2.16934 D76 0.90681 0.00443 0.00000 0.02775 0.02817 0.93498 D77 -0.00222 -0.00326 0.00000 -0.00706 -0.00741 -0.00963 D78 3.10994 -0.00297 0.00000 -0.01494 -0.01524 3.09469 D79 2.37674 0.00508 0.00000 0.10346 0.10334 2.48008 D80 -0.79429 0.00537 0.00000 0.09558 0.09551 -0.69878 D81 1.96801 0.00178 0.00000 0.04426 0.04405 2.01206 D82 -1.17857 0.00199 0.00000 0.04306 0.04305 -1.13552 D83 0.05348 -0.00055 0.00000 0.01117 0.01110 0.06458 D84 -3.09310 -0.00033 0.00000 0.00997 0.01010 -3.08300 D85 -2.25615 -0.00548 0.00000 -0.02179 -0.02227 -2.27842 D86 0.88045 -0.00527 0.00000 -0.02298 -0.02327 0.85719 Item Value Threshold Converged? Maximum Force 0.056393 0.000450 NO RMS Force 0.009017 0.000300 NO Maximum Displacement 0.216670 0.001800 NO RMS Displacement 0.045092 0.001200 NO Predicted change in Energy=-1.684238D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.314344 -2.301078 0.086456 2 6 0 -0.875688 -2.427203 0.150802 3 6 0 -1.812659 0.025438 0.386362 4 6 0 -2.802846 -0.992337 0.189084 5 1 0 -2.899326 -3.071210 0.619171 6 1 0 -3.742566 -0.879666 0.761279 7 1 0 -2.130678 1.071235 0.249956 8 1 0 -0.486825 -3.452830 -0.015322 9 6 0 -0.776107 -0.264589 1.408429 10 1 0 0.060110 0.479469 1.335795 11 1 0 -1.251789 -0.133871 2.419634 12 6 0 -0.235139 -1.688969 1.278761 13 1 0 0.878983 -1.680193 1.159704 14 1 0 -0.465107 -2.259242 2.220040 15 8 0 -1.249340 -1.741591 -3.699876 16 6 0 -0.730369 -0.454240 -1.798568 17 6 0 -0.072977 -1.718622 -1.645458 18 1 0 -0.242266 0.470246 -1.480618 19 1 0 0.992740 -1.723208 -1.366815 20 6 0 -1.466577 -0.484904 -3.079603 21 8 0 -2.205711 0.302591 -3.650477 22 6 0 -0.465479 -2.531043 -2.840153 23 8 0 -0.229232 -3.682844 -3.170608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445607 0.000000 3 C 2.398814 2.636067 0.000000 4 C 1.400703 2.402965 1.433616 0.000000 5 H 1.104124 2.174678 3.290026 2.125087 0.000000 6 H 2.124998 3.314595 2.164329 1.105973 2.352470 7 H 3.381266 3.718050 1.101560 2.171139 4.229301 8 H 2.162572 1.109379 3.743999 3.385226 2.523564 9 C 2.874208 2.503685 1.484310 2.474690 3.606675 10 H 3.863978 3.275465 2.148216 3.417262 4.677514 11 H 3.357012 3.247834 2.115219 2.849227 3.818901 12 C 2.473734 1.492510 2.494822 2.875032 3.073034 13 H 3.425594 2.157493 3.279050 3.869252 4.062354 14 H 2.823757 2.116254 3.224598 3.345871 3.024482 15 O 3.972854 3.929045 4.487434 4.254265 4.810873 16 C 3.077841 2.777362 2.485027 2.921553 4.171134 17 C 2.891801 2.091168 3.193201 3.368266 3.866043 18 H 3.798614 3.384961 2.479839 3.388750 4.900101 19 H 3.658243 2.507946 3.741879 4.166709 4.572682 20 C 3.747150 3.815389 3.520389 3.567552 4.735259 21 O 4.555828 4.865229 4.065387 4.095808 5.485757 22 C 3.469327 3.020740 4.331384 4.123976 4.264072 23 O 4.106755 3.609197 5.376861 5.014962 4.676101 6 7 8 9 10 6 H 0.000000 7 H 2.581792 0.000000 8 H 4.221863 4.820766 0.000000 9 C 3.097903 2.227408 3.503659 0.000000 10 H 4.078930 2.515707 4.193761 1.121677 0.000000 11 H 3.083881 2.632913 4.186845 1.125121 1.808860 12 C 3.636592 3.502889 2.202091 1.529156 2.189189 13 H 4.707260 4.178044 2.527520 2.192058 2.316398 14 H 3.843560 4.212770 2.534160 2.175793 2.925455 15 O 5.182759 4.928481 4.133485 5.338564 5.657362 16 C 3.975819 2.912798 3.497258 3.212925 3.364654 17 C 4.467898 3.950953 2.415800 3.454682 3.706371 18 H 4.370408 2.631002 4.194928 3.028458 2.832613 19 H 5.259608 4.492060 2.647118 3.599774 3.609112 20 C 4.482002 3.734778 4.377021 4.546177 4.770380 21 O 4.819051 3.976157 5.502009 5.287532 5.479793 22 C 5.141659 5.029718 2.971501 4.825324 5.174743 23 O 5.971688 6.157680 3.174128 5.740306 6.141355 11 12 13 14 15 11 H 0.000000 12 C 2.180251 0.000000 13 H 2.918685 1.120500 0.000000 14 H 2.275063 1.124323 1.807259 0.000000 15 O 6.327178 5.081162 5.305568 5.994029 0.000000 16 C 4.262364 3.352575 3.583901 4.413344 2.354055 17 C 4.519515 2.928863 2.962540 3.922768 2.367486 18 H 4.073826 3.503774 3.585092 4.603763 3.291129 19 H 4.679862 2.916837 2.529445 3.908731 3.235805 20 C 5.514615 4.686316 4.990200 5.677802 1.418165 21 O 6.160091 5.669819 6.048521 6.637443 2.257380 22 C 5.833531 4.210416 4.304693 5.067487 1.405985 23 O 6.700123 4.875701 4.897995 5.580444 2.255928 16 17 18 19 20 16 C 0.000000 17 C 1.433271 0.000000 18 H 1.092709 2.201584 0.000000 19 H 2.183070 1.101552 2.519808 0.000000 20 C 1.477834 2.349670 2.228902 3.242727 0.000000 21 O 2.485758 3.557239 2.931129 4.421431 1.221623 22 C 2.338413 1.497125 3.302408 2.224797 2.290462 23 O 3.543659 2.491720 4.483793 2.930368 3.430179 21 22 23 21 O 0.000000 22 C 3.422646 0.000000 23 O 4.474420 1.221335 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.203484 -0.446049 1.496923 2 6 0 1.183030 -1.242253 0.290516 3 6 0 1.802203 1.299167 -0.036070 4 6 0 1.510531 0.908012 1.311959 5 1 0 1.649750 -0.918234 2.389660 6 1 0 2.135656 1.365384 2.101392 7 1 0 1.828184 2.378803 -0.253198 8 1 0 0.857363 -2.293811 0.427955 9 6 0 2.724694 0.410696 -0.786272 10 1 0 2.718242 0.675233 -1.876289 11 1 0 3.765130 0.601718 -0.402994 12 6 0 2.372312 -1.064780 -0.593621 13 1 0 2.204307 -1.564242 -1.582475 14 1 0 3.234228 -1.589353 -0.097612 15 8 0 -2.512563 0.088660 0.197441 16 6 0 -0.475975 0.689126 -0.819086 17 6 0 -0.531673 -0.742897 -0.797335 18 1 0 -0.054793 1.217899 -1.677583 19 1 0 -0.305944 -1.288873 -1.727051 20 6 0 -1.713323 1.194687 -0.188710 21 8 0 -2.133731 2.310712 0.076068 22 6 0 -1.808794 -1.092003 -0.098430 23 8 0 -2.307589 -2.157717 0.228858 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2837965 0.6791384 0.5394613 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.6051118737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002932 0.001816 -0.001553 Ang= -0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = 0.462214120931E-01 A.U. after 16 cycles NFock= 15 Conv=0.69D-08 -V/T= 1.0010 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 0.012025188 0.040124086 0.043490443 2 6 0.000517945 -0.025489177 -0.040519214 3 6 -0.024116593 -0.004482791 -0.029670878 4 6 0.033952403 -0.027741094 0.038127827 5 1 -0.006041357 -0.013027273 -0.028846750 6 1 -0.013789612 0.010094324 -0.028356461 7 1 0.006180315 0.000392071 -0.003669755 8 1 0.001473726 0.001457346 0.000976042 9 6 0.013082956 -0.004144650 -0.016711425 10 1 0.000422785 -0.000352023 0.000164438 11 1 -0.000663621 0.001108833 -0.000548580 12 6 0.002705783 0.012370566 -0.009707334 13 1 -0.000066443 0.000843770 -0.000720395 14 1 0.000609926 -0.000424228 0.000063542 15 8 -0.000564760 -0.000003696 0.001475290 16 6 0.012752621 0.012395094 0.021005835 17 6 -0.015414216 0.008630534 0.029180728 18 1 -0.005160568 0.003037627 0.001947542 19 1 -0.003285802 -0.007504919 0.007045606 20 6 -0.011592113 -0.004561624 0.013576203 21 8 0.004329179 -0.004763613 -0.003474993 22 6 -0.005033261 -0.002693662 0.008805931 23 8 -0.002324480 0.004734499 -0.003633644 ------------------------------------------------------------------- Cartesian Forces: Max 0.043490443 RMS 0.015387691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041261072 RMS 0.006859604 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05854 0.00037 0.00204 0.00264 0.00636 Eigenvalues --- 0.01103 0.01108 0.01409 0.01761 0.02143 Eigenvalues --- 0.02465 0.02615 0.02789 0.03133 0.03360 Eigenvalues --- 0.03499 0.03616 0.03622 0.03698 0.03885 Eigenvalues --- 0.04021 0.04139 0.04417 0.04809 0.05112 Eigenvalues --- 0.05187 0.05437 0.05859 0.06630 0.07151 Eigenvalues --- 0.07369 0.07449 0.08976 0.09907 0.10236 Eigenvalues --- 0.11738 0.14523 0.15269 0.17258 0.20265 Eigenvalues --- 0.25717 0.26351 0.26744 0.28628 0.29092 Eigenvalues --- 0.29927 0.31866 0.32029 0.32281 0.32378 Eigenvalues --- 0.32427 0.32695 0.33791 0.34005 0.34365 Eigenvalues --- 0.35071 0.36159 0.37599 0.39127 0.47101 Eigenvalues --- 0.50276 1.10490 1.11362 Eigenvectors required to have negative eigenvalues: R10 R6 D32 D71 D69 1 -0.60435 -0.53162 -0.15299 0.14750 0.14097 D5 D79 A33 D80 R2 1 0.12993 -0.12812 0.12656 -0.11952 -0.11172 RFO step: Lambda0=1.119520585D-02 Lambda=-6.26525806D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.907 Iteration 1 RMS(Cart)= 0.07094855 RMS(Int)= 0.00839417 Iteration 2 RMS(Cart)= 0.00872268 RMS(Int)= 0.00205438 Iteration 3 RMS(Cart)= 0.00011733 RMS(Int)= 0.00205069 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00205069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73180 -0.00837 0.00000 -0.06577 -0.06410 2.66770 R2 2.64695 -0.01185 0.00000 0.03431 0.03697 2.68392 R3 2.08649 -0.00163 0.00000 -0.01244 -0.01244 2.07406 R4 2.09642 -0.00098 0.00000 -0.00578 -0.00578 2.09065 R5 2.82043 -0.00131 0.00000 -0.00821 -0.00804 2.81240 R6 3.95173 -0.04126 0.00000 -0.01933 -0.01889 3.93285 R7 2.70914 -0.00883 0.00000 -0.06910 -0.06835 2.64079 R8 2.08165 -0.00096 0.00000 -0.00097 -0.00097 2.08067 R9 2.80494 -0.00051 0.00000 -0.00479 -0.00570 2.79924 R10 4.69602 -0.04000 0.00000 0.01031 0.00894 4.70497 R11 2.08999 -0.00193 0.00000 -0.01342 -0.01342 2.07656 R12 2.11966 0.00007 0.00000 0.00050 0.00050 2.12016 R13 2.12617 -0.00008 0.00000 0.00232 0.00232 2.12849 R14 2.88969 0.00059 0.00000 -0.00231 -0.00327 2.88642 R15 2.11744 0.00002 0.00000 0.00081 0.00081 2.11824 R16 2.12466 0.00014 0.00000 0.00181 0.00181 2.12647 R17 2.67994 -0.00629 0.00000 -0.00356 -0.00410 2.67584 R18 2.65693 -0.00599 0.00000 -0.00651 -0.00744 2.64948 R19 2.70849 -0.00559 0.00000 -0.05218 -0.05277 2.65572 R20 2.06492 0.00083 0.00000 -0.00200 -0.00200 2.06292 R21 2.79270 -0.00351 0.00000 -0.00472 -0.00417 2.78853 R22 2.08163 -0.00137 0.00000 -0.00703 -0.00703 2.07460 R23 2.82916 -0.00163 0.00000 0.00052 0.00050 2.82966 R24 2.30853 -0.00407 0.00000 -0.00239 -0.00239 2.30615 R25 2.30799 -0.00393 0.00000 -0.00225 -0.00225 2.30574 A1 2.01013 0.00457 0.00000 0.02337 0.02196 2.03209 A2 2.03190 0.00481 0.00000 0.06716 0.05801 2.08991 A3 2.01704 0.00263 0.00000 0.04557 0.03442 2.05146 A4 2.00737 0.00215 0.00000 0.02967 0.02726 2.03462 A5 2.00160 0.00117 0.00000 0.04477 0.03986 2.04146 A6 1.89043 -0.00008 0.00000 -0.02519 -0.02324 1.86719 A7 2.00426 0.00314 0.00000 0.02707 0.02347 2.02773 A8 1.62090 0.00176 0.00000 -0.00497 -0.00479 1.61612 A9 1.89318 -0.00978 0.00000 -0.10422 -0.10331 1.78986 A10 2.04604 0.00302 0.00000 0.03034 0.02791 2.07395 A11 2.02458 0.00017 0.00000 0.04534 0.04109 2.06568 A12 1.61359 0.00135 0.00000 -0.01708 -0.01427 1.59932 A13 2.06279 0.00226 0.00000 0.00853 0.00249 2.06527 A14 1.77227 -0.00248 0.00000 -0.03112 -0.03256 1.73971 A15 1.83751 -0.00817 0.00000 -0.09544 -0.09431 1.74320 A16 2.01809 0.00290 0.00000 0.01927 0.01729 2.03538 A17 2.01465 0.00237 0.00000 0.04304 0.03341 2.04806 A18 2.03012 0.00629 0.00000 0.06721 0.05874 2.08887 A19 1.92454 -0.00018 0.00000 0.00147 0.00182 1.92637 A20 1.87645 -0.00120 0.00000 -0.01713 -0.01661 1.85984 A21 1.95052 0.00150 0.00000 0.02338 0.02169 1.97222 A22 1.87163 0.00017 0.00000 -0.00094 -0.00121 1.87042 A23 1.92694 0.00028 0.00000 0.00223 0.00250 1.92944 A24 1.91134 -0.00068 0.00000 -0.01067 -0.01004 1.90130 A25 1.95303 -0.00180 0.00000 0.01064 0.01016 1.96319 A26 1.92869 0.00067 0.00000 0.00224 0.00234 1.93104 A27 1.86925 0.00040 0.00000 -0.00625 -0.00606 1.86319 A28 1.93207 0.00084 0.00000 -0.00211 -0.00214 1.92993 A29 1.90616 0.00011 0.00000 -0.00479 -0.00451 1.90165 A30 1.87161 -0.00017 0.00000 -0.00045 -0.00053 1.87109 A31 1.89180 -0.00170 0.00000 -0.00953 -0.01020 1.88160 A32 1.85055 -0.00024 0.00000 -0.00850 -0.00991 1.84064 A33 1.34426 0.00168 0.00000 -0.04919 -0.04691 1.29736 A34 2.15220 -0.00700 0.00000 -0.05926 -0.05932 2.09288 A35 2.10644 0.00421 0.00000 0.05548 0.05274 2.15918 A36 1.87841 0.00027 0.00000 0.00738 0.00597 1.88438 A37 2.08553 0.00013 0.00000 0.02599 0.02064 2.10617 A38 1.78709 0.00674 0.00000 0.04298 0.04319 1.83028 A39 1.72407 -0.00239 0.00000 -0.06742 -0.06813 1.65594 A40 1.98334 -0.00820 0.00000 -0.07276 -0.07298 1.91036 A41 2.06512 0.00300 0.00000 0.04623 0.04588 2.11100 A42 1.84753 -0.00227 0.00000 0.00424 0.00490 1.85243 A43 2.04119 0.00281 0.00000 0.03438 0.02892 2.07011 A44 1.89780 0.00148 0.00000 -0.00155 -0.00060 1.89720 A45 2.04825 -0.00681 0.00000 -0.02179 -0.02227 2.02598 A46 2.33660 0.00535 0.00000 0.02343 0.02296 2.35956 A47 1.90648 0.00218 0.00000 -0.00122 -0.00111 1.90537 A48 2.06227 -0.00673 0.00000 -0.01806 -0.01814 2.04413 A49 2.31442 0.00455 0.00000 0.01933 0.01926 2.33368 D1 -3.05646 0.00469 0.00000 0.04281 0.04302 -3.01344 D2 0.84557 -0.00418 0.00000 -0.08676 -0.08739 0.75818 D3 -1.27137 0.00768 0.00000 0.03612 0.03594 -1.23544 D4 0.78338 -0.01232 0.00000 -0.15609 -0.15756 0.62583 D5 -1.59778 -0.02118 0.00000 -0.28565 -0.28797 -1.88574 D6 2.56847 -0.00932 0.00000 -0.16278 -0.16463 2.40383 D7 -0.03413 0.00050 0.00000 -0.01078 -0.01148 -0.04561 D8 -2.48782 -0.01743 0.00000 -0.21042 -0.21032 -2.69814 D9 2.41526 0.01823 0.00000 0.19527 0.19430 2.60957 D10 -0.03844 0.00030 0.00000 -0.00436 -0.00453 -0.04297 D11 -0.80338 0.00612 0.00000 0.09053 0.09046 -0.71292 D12 -2.96504 0.00584 0.00000 0.08396 0.08409 -2.88095 D13 1.28501 0.00546 0.00000 0.08688 0.08695 1.37196 D14 3.09728 -0.00228 0.00000 -0.03993 -0.04107 3.05621 D15 0.93561 -0.00257 0.00000 -0.04650 -0.04743 0.88818 D16 -1.09752 -0.00295 0.00000 -0.04358 -0.04458 -1.14210 D17 1.31206 -0.00042 0.00000 0.01094 0.01147 1.32353 D18 -0.84961 -0.00071 0.00000 0.00437 0.00511 -0.84450 D19 -2.88274 -0.00109 0.00000 0.00729 0.00796 -2.87477 D20 0.85907 -0.00564 0.00000 -0.02885 -0.02739 0.83168 D21 2.98313 -0.00113 0.00000 0.01049 0.00978 2.99291 D22 -1.12491 -0.00331 0.00000 -0.02709 -0.02435 -1.14926 D23 2.91073 -0.00264 0.00000 -0.00463 -0.00520 2.90553 D24 -1.24839 0.00187 0.00000 0.03471 0.03196 -1.21643 D25 0.92676 -0.00031 0.00000 -0.00287 -0.00217 0.92458 D26 -1.32351 -0.00079 0.00000 -0.00135 -0.00247 -1.32598 D27 0.80055 0.00372 0.00000 0.03799 0.03470 0.83525 D28 2.97570 0.00154 0.00000 0.00042 0.00056 2.97626 D29 2.91248 -0.00515 0.00000 -0.03608 -0.03722 2.87526 D30 -0.92321 0.01135 0.00000 0.15546 0.15585 -0.76737 D31 -0.79883 0.00490 0.00000 0.11094 0.11128 -0.68754 D32 1.64866 0.02141 0.00000 0.30247 0.30435 1.95302 D33 1.09179 -0.00359 0.00000 0.00328 0.00346 1.09525 D34 -2.74390 0.01291 0.00000 0.19482 0.19653 -2.54737 D35 2.93423 -0.00494 0.00000 -0.08278 -0.08325 2.85098 D36 -1.31391 -0.00551 0.00000 -0.09290 -0.09311 -1.40702 D37 0.78398 -0.00623 0.00000 -0.10313 -0.10349 0.68049 D38 -0.78275 0.00547 0.00000 0.07323 0.07304 -0.70971 D39 1.25229 0.00489 0.00000 0.06312 0.06318 1.31547 D40 -2.93300 0.00418 0.00000 0.05289 0.05280 -2.88020 D41 1.17979 -0.00212 0.00000 -0.02728 -0.02683 1.15296 D42 -3.06835 -0.00269 0.00000 -0.03739 -0.03669 -3.10504 D43 -0.97046 -0.00341 0.00000 -0.04762 -0.04707 -1.01753 D44 -1.24581 0.00651 0.00000 0.01974 0.01897 -1.22685 D45 2.96735 0.00174 0.00000 -0.02927 -0.02925 2.93810 D46 0.92635 0.00106 0.00000 -0.02546 -0.02571 0.90063 D47 2.97027 0.00344 0.00000 -0.00228 -0.00167 2.96861 D48 0.90025 -0.00133 0.00000 -0.05128 -0.04988 0.85038 D49 -1.14075 -0.00200 0.00000 -0.04748 -0.04635 -1.18710 D50 0.81038 0.00556 0.00000 0.04350 0.04250 0.85287 D51 -1.25964 0.00079 0.00000 -0.00551 -0.00572 -1.26536 D52 2.98254 0.00011 0.00000 -0.00170 -0.00218 2.98036 D53 0.00836 0.00024 0.00000 0.00431 0.00447 0.01282 D54 2.16813 0.00043 0.00000 0.01335 0.01334 2.18146 D55 -2.05822 0.00078 0.00000 0.00862 0.00870 -2.04952 D56 -2.14053 -0.00079 0.00000 -0.01566 -0.01546 -2.15598 D57 0.01924 -0.00060 0.00000 -0.00662 -0.00658 0.01266 D58 2.07608 -0.00024 0.00000 -0.01135 -0.01122 2.06486 D59 2.08569 -0.00075 0.00000 -0.00935 -0.00938 2.07631 D60 -2.03772 -0.00056 0.00000 -0.00031 -0.00051 -2.03824 D61 0.01912 -0.00021 0.00000 -0.00504 -0.00515 0.01396 D62 0.05075 0.00227 0.00000 0.02288 0.02306 0.07381 D63 -3.06060 0.00161 0.00000 0.01984 0.01990 -3.04070 D64 -0.07148 -0.00096 0.00000 -0.01259 -0.01277 -0.08426 D65 3.07511 -0.00124 0.00000 -0.02154 -0.02183 3.05328 D66 0.21916 0.00044 0.00000 0.00047 0.00009 0.21924 D67 -1.65215 -0.00214 0.00000 0.03607 0.03570 -1.61645 D68 2.30108 -0.00663 0.00000 -0.05984 -0.06038 2.24070 D69 1.68854 0.00326 0.00000 -0.04997 -0.05138 1.63717 D70 -0.18276 0.00068 0.00000 -0.01437 -0.01576 -0.19852 D71 -2.51272 -0.00381 0.00000 -0.11028 -0.11184 -2.62457 D72 -2.11426 0.00925 0.00000 0.07614 0.07647 -2.03779 D73 2.29762 0.00667 0.00000 0.11175 0.11209 2.40970 D74 -0.03235 0.00218 0.00000 0.01583 0.01601 -0.01634 D75 -2.16934 0.00304 0.00000 0.02917 0.02904 -2.14030 D76 0.93498 0.00352 0.00000 0.03165 0.03179 0.96677 D77 -0.00963 -0.00278 0.00000 -0.02442 -0.02482 -0.03445 D78 3.09469 -0.00230 0.00000 -0.02194 -0.02207 3.07263 D79 2.48008 0.00494 0.00000 0.11319 0.11298 2.59306 D80 -0.69878 0.00543 0.00000 0.11568 0.11573 -0.58306 D81 2.01206 0.00203 0.00000 0.01688 0.01714 2.02920 D82 -1.13552 0.00233 0.00000 0.02744 0.02811 -1.10741 D83 0.06458 -0.00076 0.00000 -0.00200 -0.00191 0.06266 D84 -3.08300 -0.00046 0.00000 0.00857 0.00906 -3.07394 D85 -2.27842 -0.00533 0.00000 -0.10308 -0.10490 -2.38332 D86 0.85719 -0.00504 0.00000 -0.09251 -0.09392 0.76327 Item Value Threshold Converged? Maximum Force 0.041261 0.000450 NO RMS Force 0.006860 0.000300 NO Maximum Displacement 0.438810 0.001800 NO RMS Displacement 0.077841 0.001200 NO Predicted change in Energy=-4.107490D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.287861 -2.311351 0.074089 2 6 0 -0.887801 -2.464691 0.169852 3 6 0 -1.847451 0.020473 0.416420 4 6 0 -2.787049 -0.985610 0.175987 5 1 0 -2.948135 -3.128114 0.392738 6 1 0 -3.820160 -0.860994 0.529071 7 1 0 -2.138976 1.069432 0.252116 8 1 0 -0.485485 -3.474983 -0.033623 9 6 0 -0.739725 -0.262001 1.358430 10 1 0 0.083598 0.489211 1.229702 11 1 0 -1.156970 -0.123527 2.395443 12 6 0 -0.194140 -1.682808 1.229285 13 1 0 0.911759 -1.665129 1.047215 14 1 0 -0.363208 -2.228817 2.198588 15 8 0 -1.279557 -1.747273 -3.606916 16 6 0 -0.698170 -0.437893 -1.744127 17 6 0 -0.069872 -1.683849 -1.577306 18 1 0 -0.281413 0.504063 -1.382562 19 1 0 0.969912 -1.750050 -1.231335 20 6 0 -1.477141 -0.484969 -2.996513 21 8 0 -2.237689 0.276211 -3.572230 22 6 0 -0.492124 -2.522364 -2.743829 23 8 0 -0.295535 -3.683629 -3.062520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411684 0.000000 3 C 2.397614 2.675399 0.000000 4 C 1.420268 2.407252 1.397446 0.000000 5 H 1.097544 2.175957 3.335516 2.159457 0.000000 6 H 2.158353 3.361490 2.163621 1.098870 2.432868 7 H 3.388740 3.749964 1.101045 2.156152 4.277138 8 H 2.148068 1.106323 3.778319 3.396779 2.523242 9 C 2.871601 2.507286 1.481294 2.472512 3.744895 10 H 3.847390 3.285184 2.147113 3.395000 4.793429 11 H 3.384402 3.241412 2.100960 2.885538 4.030713 12 C 2.472491 1.488256 2.509054 2.884216 3.220747 13 H 3.406192 2.155802 3.294298 3.860307 4.179408 14 H 2.867856 2.108697 3.230852 3.392858 3.278975 15 O 3.858064 3.864212 4.431101 4.142827 4.548418 16 C 3.056611 2.794134 2.489761 2.889680 4.106803 17 C 2.835549 2.081173 3.168508 3.308267 3.775100 18 H 3.751563 3.404584 2.433654 3.305513 4.843120 19 H 3.554191 2.434159 3.713136 4.084076 4.459570 20 C 3.663541 3.780540 3.469973 3.468610 4.542803 21 O 4.471425 4.830934 4.015846 3.992884 5.274006 22 C 3.348112 2.940990 4.276692 4.019156 4.029513 23 O 3.961164 3.504970 5.313364 4.896415 4.391320 6 7 8 9 10 6 H 0.000000 7 H 2.574807 0.000000 8 H 4.274297 4.844315 0.000000 9 C 3.245876 2.225882 3.510797 0.000000 10 H 4.189661 2.496431 4.199366 1.121941 0.000000 11 H 3.334634 2.642223 4.193269 1.126350 1.809256 12 C 3.783345 3.508857 2.211721 1.527427 2.189704 13 H 4.827646 4.173367 2.529046 2.189297 2.315239 14 H 4.075383 4.221440 2.559422 2.171634 2.919940 15 O 4.934221 4.854334 4.047710 5.210769 5.500266 16 C 3.885005 2.886683 3.492131 3.107817 3.211595 17 C 4.379335 3.899812 2.400803 3.330000 3.553173 18 H 4.247405 2.538180 4.206434 2.882697 2.637685 19 H 5.180177 4.451437 2.555012 3.441516 3.443334 20 C 4.249808 3.661663 4.324613 4.422558 4.609319 21 O 4.540718 3.906989 5.446413 5.181214 5.337818 22 C 4.954578 4.958710 2.872759 4.690317 5.018963 23 O 5.769729 6.080845 3.042011 5.607998 5.998292 11 12 13 14 15 11 H 0.000000 12 C 2.172170 0.000000 13 H 2.910995 1.120926 0.000000 14 H 2.258552 1.125281 1.808022 0.000000 15 O 6.219316 4.956927 5.144857 5.897071 0.000000 16 C 4.176765 3.262674 3.448126 4.343341 2.349993 17 C 4.404444 2.809342 2.802153 3.826279 2.363615 18 H 3.928587 3.407605 3.468843 4.505548 3.318517 19 H 4.508073 2.722901 2.280874 3.710902 3.271620 20 C 5.413533 4.575836 4.842660 5.592041 1.415995 21 O 6.077900 5.573904 5.918370 6.564388 2.239131 22 C 5.710390 4.071767 4.132524 4.952804 1.402047 23 O 6.573109 4.736366 4.735169 5.458966 2.239228 16 17 18 19 20 16 C 0.000000 17 C 1.405345 0.000000 18 H 1.091648 2.206724 0.000000 19 H 2.183394 1.097829 2.582578 0.000000 20 C 1.475629 2.330636 2.238925 3.271750 0.000000 21 O 2.494398 3.538501 2.945094 4.458052 1.220361 22 C 2.320965 1.497391 3.325162 2.240905 2.277078 23 O 3.526341 2.501181 4.512120 2.948444 3.410568 21 22 23 21 O 0.000000 22 C 3.400774 0.000000 23 O 4.439832 1.220143 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.127836 -0.460440 1.493947 2 6 0 1.162257 -1.265396 0.334760 3 6 0 1.795822 1.315807 0.028582 4 6 0 1.436169 0.914748 1.318022 5 1 0 1.341204 -0.907069 2.473538 6 1 0 1.831475 1.458620 2.187190 7 1 0 1.794788 2.390028 -0.212969 8 1 0 0.802278 -2.305816 0.443805 9 6 0 2.656054 0.415658 -0.773893 10 1 0 2.616490 0.701635 -1.858053 11 1 0 3.713057 0.585261 -0.423687 12 6 0 2.305608 -1.060294 -0.595609 13 1 0 2.098275 -1.538636 -1.587918 14 1 0 3.188744 -1.594074 -0.146825 15 8 0 -2.456815 0.079392 0.173527 16 6 0 -0.438805 0.682911 -0.868522 17 6 0 -0.473220 -0.721531 -0.831733 18 1 0 0.045369 1.256555 -1.661115 19 1 0 -0.168889 -1.316787 -1.702527 20 6 0 -1.663080 1.185489 -0.215800 21 8 0 -2.100400 2.287673 0.072680 22 6 0 -1.738091 -1.088300 -0.119158 23 8 0 -2.228546 -2.147269 0.236915 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2797471 0.7113928 0.5620570 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.8913742737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000506 0.006304 -0.001574 Ang= -0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = 0.538838470146E-02 A.U. after 16 cycles NFock= 15 Conv=0.58D-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 0.002420286 0.031821936 0.036786685 2 6 -0.005758239 -0.021935805 -0.015900312 3 6 -0.017250901 -0.000365398 -0.015330973 4 6 0.021934266 -0.028371667 0.029995901 5 1 -0.003522547 -0.008412813 -0.025279346 6 1 -0.008581121 0.007699824 -0.025261383 7 1 0.003460374 0.000728698 0.000155595 8 1 0.001947558 -0.000403403 0.002384923 9 6 0.011705578 -0.002027905 -0.012391179 10 1 0.000621548 -0.000737990 0.000096564 11 1 -0.000058905 0.001378429 -0.000206733 12 6 0.003139236 0.010834659 -0.006876813 13 1 0.000084369 0.000735033 -0.000006510 14 1 0.000913052 -0.000308537 0.000075385 15 8 -0.001706551 0.000070046 0.000588045 16 6 0.013381512 0.013498796 0.008867427 17 6 -0.003022754 0.008024545 0.004865483 18 1 -0.005105774 0.001724154 0.002404609 19 1 -0.002042588 -0.006816843 0.006462740 20 6 -0.012728794 -0.002472810 0.006893806 21 8 0.002858322 -0.000044506 -0.002054285 22 6 -0.003312409 -0.005451223 0.005308784 23 8 0.000624483 0.000832781 -0.001578412 ------------------------------------------------------------------- Cartesian Forces: Max 0.036786685 RMS 0.011302588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020362158 RMS 0.004259231 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05995 -0.00143 0.00204 0.00253 0.00642 Eigenvalues --- 0.01097 0.01125 0.01394 0.01772 0.02124 Eigenvalues --- 0.02483 0.02603 0.02770 0.03121 0.03338 Eigenvalues --- 0.03523 0.03553 0.03604 0.03670 0.03806 Eigenvalues --- 0.03970 0.04079 0.04289 0.04842 0.05059 Eigenvalues --- 0.05111 0.05296 0.05728 0.06601 0.07009 Eigenvalues --- 0.07197 0.07415 0.08845 0.09768 0.10091 Eigenvalues --- 0.11706 0.14242 0.15276 0.17086 0.20132 Eigenvalues --- 0.25617 0.26301 0.26681 0.28600 0.29036 Eigenvalues --- 0.29862 0.31851 0.32019 0.32281 0.32377 Eigenvalues --- 0.32418 0.32687 0.33781 0.33989 0.34350 Eigenvalues --- 0.35058 0.36126 0.37567 0.39100 0.47049 Eigenvalues --- 0.50284 1.10489 1.11360 Eigenvectors required to have negative eigenvalues: R10 R6 D32 D71 D5 1 0.57603 0.56051 0.16107 -0.14797 -0.14419 D69 D79 D80 A33 D6 1 -0.13759 0.12670 0.11921 -0.11810 -0.11064 RFO step: Lambda0=3.144619325D-04 Lambda=-4.00842425D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.430 Iteration 1 RMS(Cart)= 0.05309046 RMS(Int)= 0.00325722 Iteration 2 RMS(Cart)= 0.00516870 RMS(Int)= 0.00066550 Iteration 3 RMS(Cart)= 0.00000602 RMS(Int)= 0.00066548 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66770 -0.00255 0.00000 -0.01519 -0.01472 2.65298 R2 2.68392 -0.01279 0.00000 -0.03295 -0.03215 2.65177 R3 2.07406 0.00104 0.00000 -0.00113 -0.00113 2.07293 R4 2.09065 0.00064 0.00000 -0.00501 -0.00501 2.08563 R5 2.81240 0.00224 0.00000 -0.00196 -0.00116 2.81124 R6 3.93285 -0.01381 0.00000 0.10692 0.10685 4.03970 R7 2.64079 -0.00102 0.00000 -0.00306 -0.00280 2.63799 R8 2.08067 -0.00025 0.00000 0.00152 0.00152 2.08219 R9 2.79924 0.00211 0.00000 0.00667 0.00572 2.80496 R10 4.70497 -0.02036 0.00000 -0.23520 -0.23556 4.46940 R11 2.07656 0.00082 0.00000 -0.00258 -0.00258 2.07399 R12 2.12016 -0.00005 0.00000 -0.00073 -0.00073 2.11944 R13 2.12849 0.00000 0.00000 -0.00025 -0.00025 2.12824 R14 2.88642 -0.00015 0.00000 -0.00292 -0.00310 2.88332 R15 2.11824 0.00010 0.00000 0.00026 0.00026 2.11850 R16 2.12647 0.00008 0.00000 0.00064 0.00064 2.12711 R17 2.67584 -0.00031 0.00000 -0.00584 -0.00609 2.66975 R18 2.64948 0.00061 0.00000 0.00592 0.00587 2.65535 R19 2.65572 0.00036 0.00000 -0.00523 -0.00552 2.65020 R20 2.06292 0.00033 0.00000 0.00367 0.00367 2.06659 R21 2.78853 0.00106 0.00000 0.01477 0.01464 2.80318 R22 2.07460 0.00051 0.00000 -0.00389 -0.00389 2.07070 R23 2.82966 0.00066 0.00000 -0.00503 -0.00480 2.82486 R24 2.30615 -0.00084 0.00000 -0.00080 -0.00080 2.30535 R25 2.30574 -0.00028 0.00000 -0.00026 -0.00026 2.30548 A1 2.03209 0.00320 0.00000 0.01286 0.01307 2.04516 A2 2.08991 0.00221 0.00000 0.00679 0.00386 2.09377 A3 2.05146 0.00065 0.00000 0.02982 0.02690 2.07836 A4 2.03462 0.00153 0.00000 0.02058 0.01970 2.05432 A5 2.04146 0.00139 0.00000 0.01900 0.01674 2.05820 A6 1.86719 -0.00155 0.00000 -0.03570 -0.03597 1.83122 A7 2.02773 0.00110 0.00000 0.01571 0.01425 2.04198 A8 1.61612 0.00168 0.00000 0.01141 0.01187 1.62798 A9 1.78986 -0.00643 0.00000 -0.06282 -0.06237 1.72749 A10 2.07395 0.00238 0.00000 0.00788 0.00803 2.08198 A11 2.06568 0.00033 0.00000 0.00513 0.00475 2.07043 A12 1.59932 0.00035 0.00000 0.03368 0.03448 1.63381 A13 2.06527 -0.00004 0.00000 -0.01265 -0.01255 2.05272 A14 1.73971 -0.00247 0.00000 -0.01861 -0.01922 1.72050 A15 1.74320 -0.00414 0.00000 -0.01421 -0.01466 1.72854 A16 2.03538 0.00254 0.00000 0.00591 0.00602 2.04140 A17 2.04806 0.00001 0.00000 0.02679 0.02425 2.07231 A18 2.08887 0.00326 0.00000 0.01491 0.01209 2.10096 A19 1.92637 0.00013 0.00000 -0.00004 0.00017 1.92654 A20 1.85984 -0.00034 0.00000 -0.00223 -0.00211 1.85773 A21 1.97222 0.00039 0.00000 0.00429 0.00371 1.97593 A22 1.87042 -0.00013 0.00000 -0.00070 -0.00078 1.86964 A23 1.92944 0.00080 0.00000 0.00273 0.00295 1.93239 A24 1.90130 -0.00093 0.00000 -0.00460 -0.00450 1.89680 A25 1.96319 -0.00127 0.00000 -0.00270 -0.00139 1.96180 A26 1.93104 0.00096 0.00000 0.00509 0.00462 1.93566 A27 1.86319 0.00017 0.00000 -0.00092 -0.00124 1.86194 A28 1.92993 0.00054 0.00000 -0.00231 -0.00270 1.92723 A29 1.90165 -0.00004 0.00000 0.00312 0.00274 1.90440 A30 1.87109 -0.00035 0.00000 -0.00222 -0.00202 1.86907 A31 1.88160 0.00053 0.00000 -0.00007 -0.00021 1.88140 A32 1.84064 -0.00047 0.00000 0.03109 0.03024 1.87088 A33 1.29736 0.00121 0.00000 0.03089 0.03083 1.32818 A34 2.09288 -0.00540 0.00000 -0.06518 -0.06551 2.02737 A35 2.15918 0.00300 0.00000 0.01849 0.01736 2.17654 A36 1.88438 0.00025 0.00000 -0.00730 -0.00673 1.87765 A37 2.10617 -0.00034 0.00000 -0.00722 -0.00679 2.09938 A38 1.83028 0.00297 0.00000 -0.00708 -0.00720 1.82309 A39 1.65594 -0.00177 0.00000 -0.02146 -0.02147 1.63447 A40 1.91036 -0.00547 0.00000 -0.03434 -0.03398 1.87638 A41 2.11100 0.00237 0.00000 0.02322 0.02293 2.13393 A42 1.85243 -0.00016 0.00000 0.00814 0.00749 1.85992 A43 2.07011 0.00094 0.00000 0.01444 0.01328 2.08338 A44 1.89720 -0.00046 0.00000 0.00165 0.00146 1.89866 A45 2.02598 -0.00115 0.00000 0.00315 0.00323 2.02921 A46 2.35956 0.00162 0.00000 -0.00451 -0.00444 2.35512 A47 1.90537 -0.00024 0.00000 -0.00203 -0.00168 1.90369 A48 2.04413 -0.00113 0.00000 -0.00334 -0.00354 2.04059 A49 2.33368 0.00137 0.00000 0.00534 0.00515 2.33882 D1 -3.01344 0.00262 0.00000 0.05266 0.05270 -2.96074 D2 0.75818 -0.00400 0.00000 -0.03866 -0.03911 0.71907 D3 -1.23544 0.00437 0.00000 0.05432 0.05372 -1.18171 D4 0.62583 -0.01031 0.00000 -0.05995 -0.05972 0.56610 D5 -1.88574 -0.01693 0.00000 -0.15127 -0.15153 -2.03727 D6 2.40383 -0.00856 0.00000 -0.05828 -0.05870 2.34514 D7 -0.04561 0.00012 0.00000 0.01312 0.01234 -0.03327 D8 -2.69814 -0.01269 0.00000 -0.08830 -0.08946 -2.78760 D9 2.60957 0.01319 0.00000 0.11655 0.11702 2.72659 D10 -0.04297 0.00039 0.00000 0.01513 0.01522 -0.02775 D11 -0.71292 0.00526 0.00000 0.03984 0.04001 -0.67291 D12 -2.88095 0.00476 0.00000 0.04101 0.04108 -2.83987 D13 1.37196 0.00459 0.00000 0.04151 0.04177 1.41373 D14 3.05621 -0.00149 0.00000 -0.05288 -0.05310 3.00311 D15 0.88818 -0.00199 0.00000 -0.05170 -0.05204 0.83615 D16 -1.14210 -0.00216 0.00000 -0.05120 -0.05134 -1.19344 D17 1.32353 -0.00032 0.00000 -0.03729 -0.03716 1.28637 D18 -0.84450 -0.00082 0.00000 -0.03612 -0.03610 -0.88059 D19 -2.87477 -0.00100 0.00000 -0.03562 -0.03540 -2.91018 D20 0.83168 -0.00298 0.00000 -0.00154 -0.00060 0.83108 D21 2.99291 -0.00028 0.00000 0.01327 0.01407 3.00698 D22 -1.14926 -0.00187 0.00000 0.00786 0.00885 -1.14041 D23 2.90553 -0.00106 0.00000 0.01687 0.01668 2.92221 D24 -1.21643 0.00165 0.00000 0.03168 0.03135 -1.18508 D25 0.92458 0.00005 0.00000 0.02627 0.02613 0.95072 D26 -1.32598 -0.00054 0.00000 0.02580 0.02438 -1.30160 D27 0.83525 0.00217 0.00000 0.04062 0.03904 0.87429 D28 2.97626 0.00057 0.00000 0.03520 0.03383 3.01009 D29 2.87526 -0.00226 0.00000 0.02315 0.02348 2.89873 D30 -0.76737 0.00990 0.00000 0.13045 0.13056 -0.63681 D31 -0.68754 0.00454 0.00000 0.02099 0.02102 -0.66652 D32 1.95302 0.01669 0.00000 0.12829 0.12810 2.08112 D33 1.09525 0.00004 0.00000 0.02426 0.02445 1.11970 D34 -2.54737 0.01220 0.00000 0.13156 0.13153 -2.41584 D35 2.85098 -0.00414 0.00000 -0.01738 -0.01714 2.83384 D36 -1.40702 -0.00442 0.00000 -0.01947 -0.01915 -1.42618 D37 0.68049 -0.00557 0.00000 -0.02411 -0.02393 0.65656 D38 -0.70971 0.00321 0.00000 -0.01456 -0.01462 -0.72434 D39 1.31547 0.00293 0.00000 -0.01665 -0.01664 1.29884 D40 -2.88020 0.00178 0.00000 -0.02129 -0.02141 -2.90161 D41 1.15296 -0.00228 0.00000 -0.04974 -0.05007 1.10289 D42 -3.10504 -0.00256 0.00000 -0.05183 -0.05208 3.12607 D43 -1.01753 -0.00371 0.00000 -0.05647 -0.05685 -1.07438 D44 -1.22685 0.00434 0.00000 0.02705 0.02733 -1.19952 D45 2.93810 0.00093 0.00000 0.00789 0.00741 2.94551 D46 0.90063 0.00058 0.00000 -0.00090 -0.00082 0.89981 D47 2.96861 0.00215 0.00000 0.01425 0.01460 2.98321 D48 0.85038 -0.00126 0.00000 -0.00491 -0.00532 0.84505 D49 -1.18710 -0.00160 0.00000 -0.01369 -0.01355 -1.20065 D50 0.85287 0.00422 0.00000 0.03770 0.03754 0.89041 D51 -1.26536 0.00081 0.00000 0.01854 0.01761 -1.24775 D52 2.98036 0.00046 0.00000 0.00976 0.00939 2.98974 D53 0.01282 -0.00008 0.00000 -0.00902 -0.00888 0.00394 D54 2.18146 0.00065 0.00000 -0.00610 -0.00590 2.17556 D55 -2.04952 0.00052 0.00000 -0.00826 -0.00828 -2.05780 D56 -2.15598 -0.00114 0.00000 -0.01425 -0.01418 -2.17016 D57 0.01266 -0.00041 0.00000 -0.01133 -0.01119 0.00146 D58 2.06486 -0.00055 0.00000 -0.01350 -0.01357 2.05129 D59 2.07631 -0.00089 0.00000 -0.01222 -0.01223 2.06408 D60 -2.03824 -0.00016 0.00000 -0.00930 -0.00924 -2.04748 D61 0.01396 -0.00029 0.00000 -0.01146 -0.01162 0.00234 D62 0.07381 0.00166 0.00000 0.00090 0.00078 0.07459 D63 -3.04070 0.00111 0.00000 -0.00794 -0.00820 -3.04890 D64 -0.08426 -0.00071 0.00000 0.00539 0.00533 -0.07893 D65 3.05328 -0.00124 0.00000 -0.00216 -0.00220 3.05108 D66 0.21924 -0.00029 0.00000 -0.01589 -0.01698 0.20226 D67 -1.61645 -0.00118 0.00000 0.00558 0.00508 -1.61137 D68 2.24070 -0.00519 0.00000 -0.05428 -0.05522 2.18547 D69 1.63717 0.00141 0.00000 0.04458 0.04417 1.68133 D70 -0.19852 0.00052 0.00000 0.06605 0.06623 -0.13230 D71 -2.62457 -0.00349 0.00000 0.00619 0.00592 -2.61864 D72 -2.03779 0.00645 0.00000 0.04824 0.04787 -1.98992 D73 2.40970 0.00556 0.00000 0.06971 0.06993 2.47964 D74 -0.01634 0.00155 0.00000 0.00985 0.00963 -0.00671 D75 -2.14030 0.00226 0.00000 0.00363 0.00321 -2.13710 D76 0.96677 0.00288 0.00000 0.01511 0.01479 0.98156 D77 -0.03445 -0.00204 0.00000 -0.00721 -0.00697 -0.04142 D78 3.07263 -0.00142 0.00000 0.00427 0.00462 3.07724 D79 2.59306 0.00403 0.00000 0.00567 0.00533 2.59839 D80 -0.58306 0.00465 0.00000 0.01716 0.01692 -0.56614 D81 2.02920 0.00024 0.00000 -0.02962 -0.02960 1.99959 D82 -1.10741 0.00091 0.00000 -0.02029 -0.02023 -1.12764 D83 0.06266 -0.00059 0.00000 -0.00970 -0.00957 0.05310 D84 -3.07394 0.00007 0.00000 -0.00037 -0.00019 -3.07413 D85 -2.38332 -0.00520 0.00000 -0.07223 -0.07257 -2.45588 D86 0.76327 -0.00454 0.00000 -0.06291 -0.06320 0.70007 Item Value Threshold Converged? Maximum Force 0.020362 0.000450 NO RMS Force 0.004259 0.000300 NO Maximum Displacement 0.316032 0.001800 NO RMS Displacement 0.056914 0.001200 NO Predicted change in Energy=-2.008417D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.280093 -2.336193 0.082315 2 6 0 -0.894296 -2.513554 0.220284 3 6 0 -1.830265 -0.007956 0.349223 4 6 0 -2.765662 -1.020444 0.128747 5 1 0 -2.963381 -3.164861 0.305294 6 1 0 -3.825623 -0.857124 0.361834 7 1 0 -2.117018 1.040041 0.166058 8 1 0 -0.482078 -3.515990 0.012229 9 6 0 -0.719251 -0.261029 1.300440 10 1 0 0.107072 0.480610 1.142164 11 1 0 -1.134724 -0.079530 2.331366 12 6 0 -0.183748 -1.688196 1.233689 13 1 0 0.920824 -1.682993 1.042193 14 1 0 -0.344600 -2.189144 2.228776 15 8 0 -1.337999 -1.716217 -3.532555 16 6 0 -0.684434 -0.419682 -1.678406 17 6 0 -0.051635 -1.664779 -1.551534 18 1 0 -0.267622 0.529092 -1.329065 19 1 0 0.979010 -1.763280 -1.192679 20 6 0 -1.519071 -0.464052 -2.903893 21 8 0 -2.301055 0.302172 -3.442088 22 6 0 -0.507565 -2.494436 -2.708417 23 8 0 -0.319978 -3.651117 -3.047998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403896 0.000000 3 C 2.386268 2.677813 0.000000 4 C 1.403257 2.395781 1.395962 0.000000 5 H 1.096947 2.170838 3.354390 2.160737 0.000000 6 H 2.157415 3.369937 2.168570 1.097506 2.464205 7 H 3.381207 3.758460 1.101850 2.160493 4.291493 8 H 2.151671 1.103670 3.773258 3.384683 2.523101 9 C 2.868163 2.504245 1.484322 2.477373 3.802456 10 H 3.841382 3.289014 2.149588 3.395995 4.839162 11 H 3.385650 3.230935 2.101854 2.897725 4.119249 12 C 2.477948 1.487643 2.513266 2.886706 3.281587 13 H 3.404983 2.158710 3.294610 3.855326 4.222085 14 H 2.893968 2.107474 3.239985 3.411382 3.392613 15 O 3.786713 3.862178 4.269506 3.990921 4.412428 16 C 3.052750 2.834319 2.365107 2.821034 4.082239 17 C 2.843640 2.137718 3.085688 3.256449 3.765146 18 H 3.775168 3.471440 2.355192 3.281232 4.856288 19 H 3.546208 2.463463 3.653854 4.039869 4.444187 20 C 3.605760 3.788309 3.299641 3.325728 4.436134 21 O 4.402593 4.829105 3.832997 3.836149 5.147996 22 C 3.309847 2.954187 4.157077 3.914225 3.944992 23 O 3.920451 3.507929 5.205258 4.795156 4.297511 6 7 8 9 10 6 H 0.000000 7 H 2.560643 0.000000 8 H 4.286150 4.842944 0.000000 9 C 3.299372 2.221116 3.508633 0.000000 10 H 4.226646 2.492453 4.194837 1.121557 0.000000 11 H 3.424128 2.628098 4.196855 1.126218 1.808318 12 C 3.835892 3.510078 2.218512 1.525787 2.190131 13 H 4.865564 4.172650 2.527615 2.185983 2.313734 14 H 4.168606 4.221836 2.586987 2.172509 2.917587 15 O 4.700274 4.677987 4.066605 5.085102 5.363513 16 C 3.771075 2.754113 3.533598 2.983272 3.064739 17 C 4.307699 3.812084 2.461223 3.248074 3.447302 18 H 4.176135 2.432433 4.267054 2.782546 2.499944 19 H 5.130509 4.392056 2.580421 3.369939 3.353626 20 C 4.017419 3.470510 4.346659 4.284548 4.461760 21 O 4.258884 3.687417 5.460709 5.030992 5.181340 22 C 4.807987 4.831716 2.906224 4.593894 4.904656 23 O 5.632309 5.963764 3.067495 5.528204 5.900085 11 12 13 14 15 11 H 0.000000 12 C 2.167269 0.000000 13 H 2.908322 1.121061 0.000000 14 H 2.255058 1.125620 1.807060 0.000000 15 O 6.091439 4.904096 5.102127 5.865444 0.000000 16 C 4.049289 3.215604 3.402127 4.302622 2.354998 17 C 4.331629 2.788453 2.770095 3.827732 2.362588 18 H 3.810649 3.389854 3.453779 4.478054 3.323023 19 H 4.440920 2.691636 2.237070 3.693190 3.293291 20 C 5.263413 4.516769 4.796926 5.540723 1.412770 21 O 5.902440 5.505220 5.867722 6.495620 2.238203 22 C 5.623568 4.036717 4.094608 4.949307 1.405151 23 O 6.508272 4.712161 4.705611 5.475612 2.239420 16 17 18 19 20 16 C 0.000000 17 C 1.402425 0.000000 18 H 1.093592 2.215674 0.000000 19 H 2.192767 1.095768 2.612979 0.000000 20 C 1.483377 2.328946 2.243333 3.294944 0.000000 21 O 2.499022 3.535956 2.941294 4.481602 1.219939 22 C 2.323103 1.494852 3.331952 2.245430 2.276799 23 O 3.528567 2.501390 4.520135 2.948476 3.408222 21 22 23 21 O 0.000000 22 C 3.402337 0.000000 23 O 4.439422 1.220007 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.097499 -0.467700 1.508573 2 6 0 1.201614 -1.293299 0.377879 3 6 0 1.677398 1.319903 0.038040 4 6 0 1.326231 0.904381 1.323627 5 1 0 1.209229 -0.896347 2.512102 6 1 0 1.585809 1.518256 2.195577 7 1 0 1.640905 2.392738 -0.210486 8 1 0 0.856039 -2.337302 0.471282 9 6 0 2.578417 0.457543 -0.766766 10 1 0 2.518029 0.734753 -1.851845 11 1 0 3.626949 0.684873 -0.424322 12 6 0 2.314028 -1.032864 -0.574902 13 1 0 2.118415 -1.525780 -1.562600 14 1 0 3.232261 -1.517054 -0.139668 15 8 0 -2.404308 0.074919 0.173617 16 6 0 -0.394316 0.669932 -0.899655 17 6 0 -0.442602 -0.731288 -0.867326 18 1 0 0.078907 1.258575 -1.690542 19 1 0 -0.106768 -1.347736 -1.708703 20 6 0 -1.609337 1.176046 -0.215563 21 8 0 -2.033059 2.280275 0.083418 22 6 0 -1.699261 -1.097899 -0.145533 23 8 0 -2.194859 -2.154382 0.210335 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2700830 0.7407813 0.5812132 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.2403108598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.001467 0.004882 -0.004537 Ang= -0.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.138213963569E-01 A.U. after 16 cycles NFock= 15 Conv=0.67D-08 -V/T= 0.9997 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 0.002389986 0.013402838 0.029563314 2 6 -0.000798836 -0.016056490 -0.013134690 3 6 -0.011553865 0.001493250 -0.014069491 4 6 0.010970745 -0.012148117 0.028305393 5 1 -0.002244948 -0.006460894 -0.021930925 6 1 -0.005814009 0.005532093 -0.021994893 7 1 0.002266467 0.000057890 0.000384352 8 1 0.001913722 -0.000504289 0.002410754 9 6 0.007872956 -0.001499074 -0.008916590 10 1 0.000644238 -0.000780500 -0.000170624 11 1 0.000180343 0.001482809 0.000123671 12 6 0.002298519 0.007761946 -0.006332739 13 1 0.000036064 0.000245228 -0.000041231 14 1 0.000900800 -0.000029326 0.000219442 15 8 -0.001306727 -0.000265499 0.001213799 16 6 0.008273552 0.013247577 0.006488437 17 6 -0.001847015 0.004839528 0.002823246 18 1 -0.002627020 0.000597690 0.000449962 19 1 -0.002144305 -0.006074875 0.005460675 20 6 -0.008926949 -0.001995494 0.007236357 21 8 0.002138369 0.000253777 -0.001845273 22 6 -0.003401278 -0.004108839 0.005370533 23 8 0.000779191 0.001008769 -0.001613478 ------------------------------------------------------------------- Cartesian Forces: Max 0.029563314 RMS 0.008380565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015433336 RMS 0.003375336 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05974 0.00201 0.00241 0.00457 0.00686 Eigenvalues --- 0.01091 0.01122 0.01479 0.01733 0.02100 Eigenvalues --- 0.02464 0.02592 0.02803 0.03116 0.03306 Eigenvalues --- 0.03501 0.03509 0.03593 0.03666 0.03781 Eigenvalues --- 0.03948 0.04063 0.04264 0.04751 0.04887 Eigenvalues --- 0.05085 0.05184 0.05685 0.06593 0.06750 Eigenvalues --- 0.07180 0.07411 0.08791 0.09733 0.10016 Eigenvalues --- 0.11690 0.14149 0.15284 0.17013 0.20110 Eigenvalues --- 0.25849 0.26287 0.26665 0.28593 0.29024 Eigenvalues --- 0.29834 0.31846 0.32019 0.32281 0.32377 Eigenvalues --- 0.32426 0.32685 0.33796 0.33984 0.34343 Eigenvalues --- 0.35095 0.36262 0.37562 0.39100 0.47162 Eigenvalues --- 0.50362 1.10489 1.11359 Eigenvectors required to have negative eigenvalues: R10 R6 D32 D71 D5 1 -0.58867 -0.54978 -0.15781 0.14991 0.14102 D69 D79 D80 A33 D6 1 0.13938 -0.12827 -0.11967 0.11961 0.11054 RFO step: Lambda0=2.573945180D-04 Lambda=-3.08729952D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.953 Iteration 1 RMS(Cart)= 0.08309958 RMS(Int)= 0.00568852 Iteration 2 RMS(Cart)= 0.00656831 RMS(Int)= 0.00152454 Iteration 3 RMS(Cart)= 0.00004933 RMS(Int)= 0.00152340 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00152340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65298 0.00007 0.00000 -0.01862 -0.01769 2.63529 R2 2.65177 0.00003 0.00000 0.01591 0.01748 2.66925 R3 2.07293 0.00182 0.00000 0.00091 0.00091 2.07384 R4 2.08563 0.00072 0.00000 0.00008 0.00008 2.08572 R5 2.81124 0.00212 0.00000 0.00503 0.00549 2.81673 R6 4.03970 -0.01182 0.00000 -0.03004 -0.02979 4.00991 R7 2.63799 0.00024 0.00000 -0.01106 -0.01053 2.62746 R8 2.08219 -0.00060 0.00000 -0.00318 -0.00318 2.07902 R9 2.80496 0.00211 0.00000 0.00619 0.00470 2.80966 R10 4.46940 -0.01543 0.00000 -0.21013 -0.21061 4.25880 R11 2.07399 0.00177 0.00000 0.00093 0.00093 2.07492 R12 2.11944 -0.00002 0.00000 -0.00010 -0.00010 2.11934 R13 2.12824 0.00029 0.00000 0.00105 0.00105 2.12929 R14 2.88332 0.00202 0.00000 -0.00059 -0.00190 2.88142 R15 2.11850 0.00004 0.00000 0.00043 0.00043 2.11893 R16 2.12711 0.00008 0.00000 0.00042 0.00042 2.12753 R17 2.66975 0.00000 0.00000 -0.00277 -0.00309 2.66666 R18 2.65535 0.00037 0.00000 0.00300 0.00234 2.65769 R19 2.65020 0.00180 0.00000 -0.00163 -0.00113 2.64907 R20 2.06659 -0.00034 0.00000 -0.00273 -0.00273 2.06386 R21 2.80318 -0.00098 0.00000 0.00539 0.00580 2.80898 R22 2.07070 0.00032 0.00000 -0.00177 -0.00177 2.06893 R23 2.82486 -0.00055 0.00000 -0.00395 -0.00401 2.82085 R24 2.30535 -0.00040 0.00000 -0.00087 -0.00087 2.30448 R25 2.30548 -0.00039 0.00000 -0.00090 -0.00090 2.30458 A1 2.04516 0.00112 0.00000 0.01073 0.01001 2.05517 A2 2.09377 0.00193 0.00000 0.02967 0.02179 2.11556 A3 2.07836 0.00072 0.00000 0.02615 0.01781 2.09618 A4 2.05432 0.00074 0.00000 0.01969 0.01879 2.07311 A5 2.05820 0.00097 0.00000 0.01832 0.01588 2.07408 A6 1.83122 -0.00132 0.00000 -0.04600 -0.04592 1.78530 A7 2.04198 0.00096 0.00000 0.00924 0.00794 2.04992 A8 1.62798 0.00182 0.00000 0.03337 0.03352 1.66150 A9 1.72749 -0.00545 0.00000 -0.07509 -0.07497 1.65252 A10 2.08198 0.00143 0.00000 0.01749 0.01711 2.09909 A11 2.07043 0.00019 0.00000 0.00803 0.00778 2.07820 A12 1.63381 0.00074 0.00000 0.01566 0.01668 1.65048 A13 2.05272 0.00043 0.00000 -0.00271 -0.00399 2.04873 A14 1.72050 -0.00169 0.00000 -0.02465 -0.02537 1.69513 A15 1.72854 -0.00396 0.00000 -0.04525 -0.04528 1.68326 A16 2.04140 0.00135 0.00000 0.01621 0.01528 2.05668 A17 2.07231 0.00047 0.00000 0.03100 0.02353 2.09584 A18 2.10096 0.00195 0.00000 0.01908 0.01118 2.11214 A19 1.92654 -0.00019 0.00000 -0.00073 -0.00019 1.92635 A20 1.85773 -0.00025 0.00000 -0.00259 -0.00245 1.85528 A21 1.97593 0.00096 0.00000 0.01310 0.01198 1.98791 A22 1.86964 -0.00006 0.00000 -0.00252 -0.00270 1.86694 A23 1.93239 -0.00007 0.00000 -0.00320 -0.00289 1.92950 A24 1.89680 -0.00046 0.00000 -0.00497 -0.00468 1.89212 A25 1.96180 -0.00005 0.00000 0.01075 0.01173 1.97353 A26 1.93566 0.00024 0.00000 -0.00056 -0.00105 1.93460 A27 1.86194 0.00011 0.00000 0.00042 0.00033 1.86227 A28 1.92723 -0.00003 0.00000 -0.00384 -0.00414 1.92310 A29 1.90440 -0.00004 0.00000 -0.00285 -0.00317 1.90123 A30 1.86907 -0.00022 0.00000 -0.00458 -0.00445 1.86462 A31 1.88140 0.00099 0.00000 0.00214 0.00190 1.88330 A32 1.87088 -0.00030 0.00000 0.00337 0.00152 1.87240 A33 1.32818 0.00170 0.00000 0.04905 0.04991 1.37809 A34 2.02737 -0.00492 0.00000 -0.09636 -0.09778 1.92959 A35 2.17654 0.00171 0.00000 0.02519 0.02400 2.20054 A36 1.87765 0.00042 0.00000 -0.00481 -0.00601 1.87165 A37 2.09938 -0.00015 0.00000 0.00547 0.00636 2.10574 A38 1.82309 0.00352 0.00000 0.03969 0.04062 1.86371 A39 1.63447 -0.00174 0.00000 -0.03638 -0.03754 1.59694 A40 1.87638 -0.00514 0.00000 -0.08038 -0.08063 1.79576 A41 2.13393 0.00142 0.00000 0.02715 0.02688 2.16081 A42 1.85992 -0.00022 0.00000 0.00662 0.00702 1.86694 A43 2.08338 0.00105 0.00000 0.01755 0.01418 2.09757 A44 1.89866 -0.00068 0.00000 0.00005 0.00079 1.89945 A45 2.02921 -0.00063 0.00000 -0.00090 -0.00129 2.02792 A46 2.35512 0.00132 0.00000 0.00106 0.00066 2.35578 A47 1.90369 -0.00055 0.00000 -0.00383 -0.00377 1.89992 A48 2.04059 -0.00089 0.00000 -0.00541 -0.00544 2.03515 A49 2.33882 0.00143 0.00000 0.00917 0.00913 2.34796 D1 -2.96074 0.00194 0.00000 0.02681 0.02723 -2.93352 D2 0.71907 -0.00346 0.00000 -0.06643 -0.06658 0.65249 D3 -1.18171 0.00361 0.00000 0.04688 0.04639 -1.13533 D4 0.56610 -0.00873 0.00000 -0.16487 -0.16526 0.40084 D5 -2.03727 -0.01413 0.00000 -0.25811 -0.25907 -2.29634 D6 2.34514 -0.00706 0.00000 -0.14480 -0.14610 2.19904 D7 -0.03327 0.00026 0.00000 0.00900 0.00836 -0.02491 D8 -2.78760 -0.01038 0.00000 -0.17394 -0.17542 -2.96302 D9 2.72659 0.01110 0.00000 0.19978 0.19955 2.92614 D10 -0.02775 0.00047 0.00000 0.01684 0.01578 -0.01197 D11 -0.67291 0.00359 0.00000 0.06004 0.05991 -0.61300 D12 -2.83987 0.00350 0.00000 0.05753 0.05740 -2.78247 D13 1.41373 0.00358 0.00000 0.06304 0.06306 1.47679 D14 3.00311 -0.00170 0.00000 -0.03574 -0.03596 2.96715 D15 0.83615 -0.00179 0.00000 -0.03825 -0.03847 0.79768 D16 -1.19344 -0.00171 0.00000 -0.03274 -0.03281 -1.22624 D17 1.28637 -0.00109 0.00000 -0.03575 -0.03549 1.25088 D18 -0.88059 -0.00118 0.00000 -0.03826 -0.03799 -0.91859 D19 -2.91018 -0.00110 0.00000 -0.03275 -0.03233 -2.94251 D20 0.83108 -0.00124 0.00000 0.01002 0.01171 0.84279 D21 3.00698 0.00055 0.00000 0.03605 0.03669 3.04367 D22 -1.14041 -0.00045 0.00000 0.01788 0.02076 -1.11965 D23 2.92221 -0.00013 0.00000 0.03213 0.03192 2.95413 D24 -1.18508 0.00166 0.00000 0.05817 0.05690 -1.12818 D25 0.95072 0.00066 0.00000 0.03999 0.04097 0.99169 D26 -1.30160 0.00043 0.00000 0.03740 0.03480 -1.26681 D27 0.87429 0.00222 0.00000 0.06343 0.05977 0.93407 D28 3.01009 0.00122 0.00000 0.04525 0.04385 3.05394 D29 2.89873 -0.00192 0.00000 -0.00340 -0.00335 2.89538 D30 -0.63681 0.00856 0.00000 0.18546 0.18512 -0.45169 D31 -0.66652 0.00347 0.00000 0.05461 0.05440 -0.61212 D32 2.08112 0.01394 0.00000 0.24348 0.24287 2.32399 D33 1.11970 -0.00064 0.00000 0.01283 0.01306 1.13276 D34 -2.41584 0.00983 0.00000 0.20170 0.20153 -2.21431 D35 2.83384 -0.00317 0.00000 -0.05196 -0.05145 2.78238 D36 -1.42618 -0.00347 0.00000 -0.05675 -0.05609 -1.48227 D37 0.65656 -0.00364 0.00000 -0.05699 -0.05654 0.60002 D38 -0.72434 0.00237 0.00000 0.00993 0.00967 -0.71466 D39 1.29884 0.00207 0.00000 0.00514 0.00503 1.30387 D40 -2.90161 0.00189 0.00000 0.00490 0.00459 -2.89702 D41 1.10289 -0.00179 0.00000 -0.04604 -0.04637 1.05652 D42 3.12607 -0.00209 0.00000 -0.05083 -0.05102 3.07505 D43 -1.07438 -0.00226 0.00000 -0.05107 -0.05146 -1.12584 D44 -1.19952 0.00291 0.00000 0.04611 0.04511 -1.15440 D45 2.94551 0.00073 0.00000 0.00969 0.00876 2.95427 D46 0.89981 0.00005 0.00000 -0.01973 -0.01877 0.88105 D47 2.98321 0.00156 0.00000 0.02886 0.02841 3.01162 D48 0.84505 -0.00062 0.00000 -0.00755 -0.00794 0.83711 D49 -1.20065 -0.00130 0.00000 -0.03698 -0.03547 -1.23611 D50 0.89041 0.00262 0.00000 0.05038 0.04909 0.93950 D51 -1.24775 0.00044 0.00000 0.01396 0.01274 -1.23501 D52 2.98974 -0.00025 0.00000 -0.01546 -0.01479 2.97496 D53 0.00394 -0.00013 0.00000 -0.00316 -0.00270 0.00124 D54 2.17556 0.00011 0.00000 0.00110 0.00141 2.17698 D55 -2.05780 -0.00021 0.00000 -0.00842 -0.00825 -2.06605 D56 -2.17016 -0.00055 0.00000 -0.00959 -0.00928 -2.17944 D57 0.00146 -0.00031 0.00000 -0.00533 -0.00516 -0.00370 D58 2.05129 -0.00062 0.00000 -0.01485 -0.01483 2.03646 D59 2.06408 -0.00016 0.00000 -0.00170 -0.00157 2.06251 D60 -2.04748 0.00008 0.00000 0.00257 0.00254 -2.04494 D61 0.00234 -0.00024 0.00000 -0.00696 -0.00713 -0.00479 D62 0.07459 0.00100 0.00000 0.00678 0.00644 0.08103 D63 -3.04890 0.00052 0.00000 -0.00282 -0.00353 -3.05244 D64 -0.07893 -0.00023 0.00000 0.00675 0.00704 -0.07189 D65 3.05108 -0.00040 0.00000 0.00220 0.00246 3.05354 D66 0.20226 -0.00033 0.00000 -0.02616 -0.02744 0.17482 D67 -1.61137 -0.00125 0.00000 -0.02029 -0.02161 -1.63298 D68 2.18547 -0.00465 0.00000 -0.09622 -0.09760 2.08787 D69 1.68133 0.00200 0.00000 0.04320 0.04281 1.72414 D70 -0.13230 0.00108 0.00000 0.04906 0.04864 -0.08366 D71 -2.61864 -0.00232 0.00000 -0.02687 -0.02735 -2.64599 D72 -1.98992 0.00557 0.00000 0.09151 0.09151 -1.89841 D73 2.47964 0.00464 0.00000 0.09738 0.09734 2.57698 D74 -0.00671 0.00125 0.00000 0.02145 0.02135 0.01464 D75 -2.13710 0.00187 0.00000 0.04368 0.04183 -2.09527 D76 0.98156 0.00244 0.00000 0.05580 0.05446 1.03602 D77 -0.04142 -0.00141 0.00000 -0.01828 -0.01794 -0.05935 D78 3.07724 -0.00084 0.00000 -0.00615 -0.00531 3.07193 D79 2.59839 0.00263 0.00000 0.03482 0.03425 2.63264 D80 -0.56614 0.00320 0.00000 0.04694 0.04688 -0.51926 D81 1.99959 0.00091 0.00000 -0.00566 -0.00476 1.99483 D82 -1.12764 0.00115 0.00000 0.00015 0.00116 -1.12648 D83 0.05310 -0.00071 0.00000 -0.01818 -0.01832 0.03477 D84 -3.07413 -0.00047 0.00000 -0.01237 -0.01240 -3.08654 D85 -2.45588 -0.00417 0.00000 -0.09594 -0.09682 -2.55271 D86 0.70007 -0.00393 0.00000 -0.09013 -0.09090 0.60917 Item Value Threshold Converged? Maximum Force 0.015433 0.000450 NO RMS Force 0.003375 0.000300 NO Maximum Displacement 0.524997 0.001800 NO RMS Displacement 0.087711 0.001200 NO Predicted change in Energy=-2.349786D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.247365 -2.371704 0.048180 2 6 0 -0.879352 -2.562174 0.240519 3 6 0 -1.825155 -0.021777 0.297603 4 6 0 -2.735335 -1.046244 0.062595 5 1 0 -2.947722 -3.216327 0.069714 6 1 0 -3.816887 -0.858134 0.084017 7 1 0 -2.101167 1.023202 0.092168 8 1 0 -0.447601 -3.557339 0.036992 9 6 0 -0.696618 -0.259176 1.236029 10 1 0 0.129629 0.475160 1.046705 11 1 0 -1.094311 -0.047634 2.268846 12 6 0 -0.160804 -1.686465 1.209309 13 1 0 0.941158 -1.682242 1.002052 14 1 0 -0.299426 -2.147786 2.226897 15 8 0 -1.438755 -1.705665 -3.382774 16 6 0 -0.658416 -0.380287 -1.596906 17 6 0 -0.048344 -1.636859 -1.478752 18 1 0 -0.237273 0.572566 -1.269045 19 1 0 0.969022 -1.787155 -1.103216 20 6 0 -1.571359 -0.442269 -2.768325 21 8 0 -2.373516 0.322285 -3.277370 22 6 0 -0.568484 -2.480346 -2.595100 23 8 0 -0.415112 -3.642293 -2.932163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394537 0.000000 3 C 2.400548 2.711350 0.000000 4 C 1.412504 2.402992 1.390391 0.000000 5 H 1.097429 2.176061 3.393705 2.180463 0.000000 6 H 2.180729 3.399612 2.170739 1.097998 2.513310 7 H 3.398338 3.790747 1.100167 2.164636 4.323282 8 H 2.155228 1.103714 3.803389 3.397055 2.523482 9 C 2.877252 2.515598 1.486808 2.480481 3.895189 10 H 3.840806 3.300512 2.151577 3.389861 4.904250 11 H 3.414995 3.237781 2.102522 2.925358 4.279244 12 C 2.484252 1.490547 2.524373 2.890163 3.377286 13 H 3.398810 2.160664 3.302405 3.847554 4.283229 14 H 2.931111 2.110386 3.251144 3.439658 3.578922 15 O 3.587325 3.764942 4.065705 3.739856 4.059403 16 C 3.032624 2.861045 2.253658 2.740626 4.007700 17 C 2.776187 2.121951 2.986802 3.153490 3.646759 18 H 3.800563 3.538028 2.308463 3.261000 4.847114 19 H 3.465914 2.413041 3.589747 3.953521 4.331187 20 C 3.480288 3.745132 3.105019 3.119893 4.200504 21 O 4.281679 4.788337 3.633113 3.627554 4.904534 22 C 3.133269 2.853782 3.998939 3.716885 3.647420 23 O 3.722096 3.383503 5.052499 4.592547 3.950548 6 7 8 9 10 6 H 0.000000 7 H 2.546211 0.000000 8 H 4.317408 4.870183 0.000000 9 C 3.379639 2.219385 3.518178 0.000000 10 H 4.275445 2.487557 4.196875 1.121506 0.000000 11 H 3.583686 2.626476 4.209208 1.126774 1.806923 12 C 3.913995 3.515012 2.226376 1.524783 2.187102 13 H 4.915377 4.171697 2.525070 2.182240 2.305419 14 H 4.315978 4.225933 2.608539 2.169431 2.908056 15 O 4.288643 4.467743 4.013213 4.896574 5.180358 16 C 3.609678 2.627600 3.578788 2.835780 2.888163 17 C 4.153381 3.709150 2.478937 3.112605 3.297004 18 H 4.085501 2.351611 4.336598 2.679214 2.346658 19 H 5.017722 4.330487 2.537803 3.252868 3.231844 20 C 3.653929 3.257410 4.340080 4.102870 4.276621 21 O 3.843908 3.452426 5.453955 4.849830 4.998672 22 C 4.512357 4.673904 2.846478 4.430301 4.741848 23 O 5.331132 5.810009 2.970548 5.375738 5.751657 11 12 13 14 15 11 H 0.000000 12 C 2.163289 0.000000 13 H 2.901697 1.121291 0.000000 14 H 2.245939 1.125841 1.804446 0.000000 15 O 5.899874 4.766629 4.989111 5.741249 0.000000 16 C 3.904447 3.135054 3.317878 4.227813 2.356879 17 C 4.202877 2.690870 2.671248 3.749123 2.358659 18 H 3.692673 3.354297 3.410387 4.430100 3.331928 19 H 4.319037 2.575737 2.108065 3.581713 3.316687 20 C 5.075076 4.399916 4.697448 5.429442 1.411134 21 O 5.703833 5.390868 5.772230 6.379659 2.235502 22 C 5.463749 3.907682 3.981896 4.840934 1.406390 23 O 6.358725 4.587127 4.599926 5.372414 2.236386 16 17 18 19 20 16 C 0.000000 17 C 1.401828 0.000000 18 H 1.092146 2.227382 0.000000 19 H 2.207162 1.094829 2.655359 0.000000 20 C 1.486448 2.325858 2.248892 3.321873 0.000000 21 O 2.501825 3.532661 2.942710 4.511013 1.219478 22 C 2.326957 1.492732 3.344906 2.251701 2.278052 23 O 3.533099 2.503735 4.534603 2.949985 3.406450 21 22 23 21 O 0.000000 22 C 3.402701 0.000000 23 O 4.435357 1.219531 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 0.970928 -0.510888 1.509227 2 6 0 1.193224 -1.324659 0.398780 3 6 0 1.545016 1.347352 0.102104 4 6 0 1.139484 0.882231 1.348054 5 1 0 0.851890 -0.938431 2.512914 6 1 0 1.140501 1.541706 2.225945 7 1 0 1.467702 2.417187 -0.142528 8 1 0 0.878533 -2.381634 0.443030 9 6 0 2.490110 0.528500 -0.702183 10 1 0 2.433675 0.817431 -1.784361 11 1 0 3.524353 0.796072 -0.343897 12 6 0 2.297945 -0.975288 -0.538910 13 1 0 2.139055 -1.455928 -1.539426 14 1 0 3.239258 -1.419350 -0.109657 15 8 0 -2.305799 0.044289 0.158766 16 6 0 -0.330038 0.682354 -0.956634 17 6 0 -0.353144 -0.718856 -0.921985 18 1 0 0.137690 1.299076 -1.727133 19 1 0 0.041303 -1.354527 -1.721350 20 6 0 -1.536356 1.160849 -0.231815 21 8 0 -1.973183 2.253754 0.087349 22 6 0 -1.591515 -1.116138 -0.189282 23 8 0 -2.072005 -2.179836 0.164174 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2597186 0.7993113 0.6167331 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.9262057812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999828 -0.007980 0.013876 -0.009356 Ang= -2.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.364097716781E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-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 -0.009458410 0.018776094 0.020578860 2 6 0.003713932 -0.005267150 -0.009080200 3 6 -0.002141195 -0.002425110 -0.011327206 4 6 0.004406898 -0.019996839 0.020272316 5 1 0.000504291 -0.001777028 -0.014803984 6 1 -0.000704397 0.001842622 -0.015143333 7 1 -0.000353238 0.000939155 0.001915004 8 1 0.000953273 -0.000196576 0.003207416 9 6 0.003508317 -0.000508065 -0.002851062 10 1 0.000527724 -0.000630933 -0.000312965 11 1 0.000640933 0.001323171 0.000308185 12 6 -0.000314717 0.002905816 -0.001541039 13 1 0.000136466 -0.000074332 0.000482558 14 1 0.000823201 0.000115516 0.000467606 15 8 -0.002221293 -0.000413808 0.000935656 16 6 0.001227976 0.010065150 0.003964716 17 6 0.001509141 -0.001715413 -0.000157542 18 1 0.001216680 0.001096459 -0.002125494 19 1 -0.000477271 -0.003288156 0.001032633 20 6 -0.003254001 -0.001240246 0.004081480 21 8 0.000636029 0.001212702 -0.001702005 22 6 -0.002185227 -0.000158729 0.003157170 23 8 0.001304887 -0.000584301 -0.001358770 ------------------------------------------------------------------- Cartesian Forces: Max 0.020578860 RMS 0.006217431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013715878 RMS 0.002234105 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05910 0.00195 0.00240 0.00595 0.00831 Eigenvalues --- 0.01067 0.01116 0.01407 0.01531 0.01883 Eigenvalues --- 0.02452 0.02578 0.02738 0.03113 0.03249 Eigenvalues --- 0.03351 0.03499 0.03557 0.03630 0.03655 Eigenvalues --- 0.03879 0.03999 0.04073 0.04632 0.04726 Eigenvalues --- 0.05015 0.05143 0.05832 0.06115 0.06573 Eigenvalues --- 0.07167 0.07404 0.08674 0.09643 0.09874 Eigenvalues --- 0.11658 0.13943 0.15274 0.16875 0.20018 Eigenvalues --- 0.25997 0.26248 0.26620 0.28578 0.28996 Eigenvalues --- 0.29834 0.31829 0.32011 0.32281 0.32376 Eigenvalues --- 0.32417 0.32682 0.33781 0.33964 0.34330 Eigenvalues --- 0.35095 0.36248 0.37539 0.39088 0.47089 Eigenvalues --- 0.50366 1.10489 1.11361 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D32 D69 1 0.60247 0.54669 -0.15072 0.14913 -0.14238 D5 D79 A33 D80 D31 1 -0.13134 0.12907 -0.12146 0.11887 0.10916 RFO step: Lambda0=1.744400198D-04 Lambda=-1.75762415D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08278498 RMS(Int)= 0.00652349 Iteration 2 RMS(Cart)= 0.00684335 RMS(Int)= 0.00163594 Iteration 3 RMS(Cart)= 0.00007313 RMS(Int)= 0.00163353 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00163353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63529 0.00446 0.00000 0.02157 0.02235 2.65764 R2 2.66925 -0.01372 0.00000 -0.08161 -0.08017 2.58907 R3 2.07384 0.00076 0.00000 0.00204 0.00204 2.07588 R4 2.08572 -0.00004 0.00000 -0.00199 -0.00199 2.08372 R5 2.81673 0.00131 0.00000 0.00382 0.00334 2.82007 R6 4.00991 -0.00338 0.00000 0.03621 0.03562 4.04552 R7 2.62746 0.00312 0.00000 0.01645 0.01704 2.64450 R8 2.07902 0.00062 0.00000 0.00245 0.00245 2.08146 R9 2.80966 0.00221 0.00000 0.00870 0.00795 2.81761 R10 4.25880 -0.00601 0.00000 -0.09987 -0.09921 4.15959 R11 2.07492 0.00071 0.00000 0.00122 0.00122 2.07613 R12 2.11934 0.00003 0.00000 -0.00033 -0.00033 2.11901 R13 2.12929 0.00030 0.00000 0.00072 0.00072 2.13001 R14 2.88142 0.00019 0.00000 0.00057 -0.00098 2.88044 R15 2.11893 0.00004 0.00000 0.00015 0.00015 2.11909 R16 2.12753 0.00027 0.00000 0.00086 0.00086 2.12840 R17 2.66666 0.00038 0.00000 -0.00368 -0.00396 2.66270 R18 2.65769 0.00116 0.00000 0.00176 0.00093 2.65862 R19 2.64907 0.00292 0.00000 0.02550 0.02628 2.67535 R20 2.06386 0.00079 0.00000 -0.00051 -0.00051 2.06335 R21 2.80898 -0.00049 0.00000 0.00508 0.00569 2.81467 R22 2.06893 0.00036 0.00000 -0.00122 -0.00122 2.06770 R23 2.82085 -0.00041 0.00000 -0.00353 -0.00375 2.81711 R24 2.30448 0.00105 0.00000 0.00186 0.00186 2.30634 R25 2.30458 0.00110 0.00000 0.00187 0.00187 2.30644 A1 2.05517 0.00222 0.00000 0.01698 0.01594 2.07111 A2 2.11556 -0.00021 0.00000 -0.02100 -0.02963 2.08593 A3 2.09618 -0.00082 0.00000 0.03862 0.02991 2.12609 A4 2.07311 0.00092 0.00000 0.00289 0.00234 2.07545 A5 2.07408 -0.00030 0.00000 0.00241 0.00324 2.07732 A6 1.78530 -0.00170 0.00000 -0.05745 -0.05754 1.72777 A7 2.04992 -0.00007 0.00000 0.00786 0.00697 2.05689 A8 1.66150 0.00027 0.00000 0.02424 0.02436 1.68586 A9 1.65252 0.00019 0.00000 0.00474 0.00461 1.65713 A10 2.09909 0.00087 0.00000 -0.00115 -0.00175 2.09735 A11 2.07820 -0.00010 0.00000 0.00493 0.00589 2.08410 A12 1.65048 0.00023 0.00000 0.00356 0.00382 1.65430 A13 2.04873 -0.00036 0.00000 0.00056 0.00004 2.04877 A14 1.69513 -0.00158 0.00000 -0.01905 -0.01946 1.67566 A15 1.68326 0.00021 0.00000 0.00344 0.00373 1.68699 A16 2.05668 0.00093 0.00000 0.00977 0.00878 2.06546 A17 2.09584 -0.00066 0.00000 0.03563 0.02725 2.12309 A18 2.11214 0.00095 0.00000 -0.00912 -0.01751 2.09462 A19 1.92635 0.00033 0.00000 0.00380 0.00375 1.93009 A20 1.85528 0.00020 0.00000 0.00325 0.00342 1.85870 A21 1.98791 -0.00035 0.00000 -0.00003 -0.00023 1.98768 A22 1.86694 -0.00029 0.00000 -0.00493 -0.00497 1.86197 A23 1.92950 0.00017 0.00000 -0.00283 -0.00258 1.92692 A24 1.89212 -0.00008 0.00000 0.00057 0.00042 1.89255 A25 1.97353 -0.00137 0.00000 -0.00280 -0.00275 1.97078 A26 1.93460 0.00038 0.00000 0.00608 0.00618 1.94078 A27 1.86227 0.00092 0.00000 0.00667 0.00654 1.86881 A28 1.92310 0.00060 0.00000 -0.00119 -0.00118 1.92192 A29 1.90123 0.00007 0.00000 0.00135 0.00130 1.90252 A30 1.86462 -0.00057 0.00000 -0.01045 -0.01045 1.85417 A31 1.88330 0.00062 0.00000 0.00217 0.00182 1.88512 A32 1.87240 -0.00114 0.00000 -0.00788 -0.01028 1.86212 A33 1.37809 0.00311 0.00000 0.09603 0.09669 1.47479 A34 1.92959 -0.00314 0.00000 -0.10476 -0.10592 1.82367 A35 2.20054 0.00063 0.00000 0.00879 0.00727 2.20781 A36 1.87165 0.00041 0.00000 -0.00898 -0.01070 1.86095 A37 2.10574 -0.00060 0.00000 0.00573 0.00869 2.11443 A38 1.86371 0.00063 0.00000 0.01535 0.01508 1.87879 A39 1.59694 0.00003 0.00000 0.01221 0.01227 1.60921 A40 1.79576 -0.00197 0.00000 -0.06369 -0.06441 1.73135 A41 2.16081 0.00112 0.00000 0.01048 0.00967 2.17047 A42 1.86694 -0.00058 0.00000 -0.00009 0.00074 1.86768 A43 2.09757 0.00018 0.00000 0.00834 0.00796 2.10552 A44 1.89945 -0.00041 0.00000 0.00593 0.00696 1.90641 A45 2.02792 -0.00005 0.00000 -0.00124 -0.00176 2.02615 A46 2.35578 0.00046 0.00000 -0.00464 -0.00516 2.35062 A47 1.89992 -0.00004 0.00000 0.00300 0.00281 1.90273 A48 2.03515 -0.00018 0.00000 -0.00362 -0.00352 2.03163 A49 2.34796 0.00022 0.00000 0.00064 0.00074 2.34869 D1 -2.93352 0.00088 0.00000 0.00730 0.00636 -2.92716 D2 0.65249 -0.00044 0.00000 -0.02671 -0.02725 0.62523 D3 -1.13533 0.00048 0.00000 0.00196 0.00100 -1.13433 D4 0.40084 -0.00595 0.00000 -0.19968 -0.19794 0.20291 D5 -2.29634 -0.00727 0.00000 -0.23370 -0.23155 -2.52789 D6 2.19904 -0.00635 0.00000 -0.20503 -0.20330 1.99574 D7 -0.02491 0.00011 0.00000 0.00534 0.00524 -0.01968 D8 -2.96302 -0.00661 0.00000 -0.19030 -0.19397 3.12620 D9 2.92614 0.00693 0.00000 0.20310 0.20758 3.13372 D10 -0.01197 0.00021 0.00000 0.00746 0.00838 -0.00359 D11 -0.61300 0.00140 0.00000 0.02445 0.02445 -0.58855 D12 -2.78247 0.00133 0.00000 0.02341 0.02329 -2.75918 D13 1.47679 0.00129 0.00000 0.02888 0.02876 1.50556 D14 2.96715 -0.00015 0.00000 -0.00788 -0.00765 2.95950 D15 0.79768 -0.00022 0.00000 -0.00892 -0.00881 0.78887 D16 -1.22624 -0.00026 0.00000 -0.00345 -0.00334 -1.22958 D17 1.25088 -0.00055 0.00000 -0.03926 -0.03916 1.21171 D18 -0.91859 -0.00062 0.00000 -0.04030 -0.04033 -0.95892 D19 -2.94251 -0.00066 0.00000 -0.03483 -0.03485 -2.97736 D20 0.84279 -0.00075 0.00000 0.04260 0.04389 0.88668 D21 3.04367 0.00062 0.00000 0.06253 0.06346 3.10713 D22 -1.11965 0.00048 0.00000 0.06380 0.06458 -1.05507 D23 2.95413 -0.00011 0.00000 0.03951 0.03978 2.99391 D24 -1.12818 0.00126 0.00000 0.05944 0.05936 -1.06882 D25 0.99169 0.00113 0.00000 0.06071 0.06047 1.05216 D26 -1.26681 -0.00011 0.00000 0.05161 0.05133 -1.21548 D27 0.93407 0.00126 0.00000 0.07153 0.07090 1.00497 D28 3.05394 0.00112 0.00000 0.07280 0.07202 3.12595 D29 2.89538 -0.00054 0.00000 0.01030 0.01112 2.90650 D30 -0.45169 0.00606 0.00000 0.21335 0.21239 -0.23931 D31 -0.61212 0.00065 0.00000 0.02379 0.02431 -0.58781 D32 2.32399 0.00724 0.00000 0.22684 0.22558 2.54957 D33 1.13276 0.00101 0.00000 0.03072 0.03196 1.16472 D34 -2.21431 0.00761 0.00000 0.23377 0.23322 -1.98109 D35 2.78238 -0.00109 0.00000 -0.03489 -0.03467 2.74772 D36 -1.48227 -0.00115 0.00000 -0.03700 -0.03675 -1.51902 D37 0.60002 -0.00132 0.00000 -0.03413 -0.03405 0.56597 D38 -0.71466 0.00032 0.00000 -0.02217 -0.02225 -0.73692 D39 1.30387 0.00026 0.00000 -0.02429 -0.02433 1.27954 D40 -2.89702 0.00009 0.00000 -0.02142 -0.02164 -2.91866 D41 1.05652 -0.00146 0.00000 -0.04201 -0.04251 1.01401 D42 3.07505 -0.00152 0.00000 -0.04413 -0.04459 3.03046 D43 -1.12584 -0.00169 0.00000 -0.04126 -0.04189 -1.16773 D44 -1.15440 0.00196 0.00000 0.04764 0.04623 -1.10818 D45 2.95427 0.00051 0.00000 0.01489 0.01273 2.96700 D46 0.88105 0.00010 0.00000 -0.02377 -0.02215 0.85889 D47 3.01162 0.00130 0.00000 0.05135 0.05053 3.06215 D48 0.83711 -0.00015 0.00000 0.01860 0.01703 0.85414 D49 -1.23611 -0.00056 0.00000 -0.02006 -0.01786 -1.25397 D50 0.93950 0.00193 0.00000 0.05383 0.05353 0.99303 D51 -1.23501 0.00049 0.00000 0.02108 0.02003 -1.21498 D52 2.97496 0.00008 0.00000 -0.01758 -0.01486 2.96010 D53 0.00124 0.00033 0.00000 0.00952 0.00930 0.01054 D54 2.17698 0.00028 0.00000 0.01453 0.01448 2.19146 D55 -2.06605 -0.00003 0.00000 0.00201 0.00196 -2.06410 D56 -2.17944 0.00001 0.00000 0.00674 0.00655 -2.17289 D57 -0.00370 -0.00003 0.00000 0.01174 0.01173 0.00803 D58 2.03646 -0.00034 0.00000 -0.00077 -0.00079 2.03566 D59 2.06251 0.00031 0.00000 0.01396 0.01374 2.07625 D60 -2.04494 0.00027 0.00000 0.01897 0.01892 -2.02602 D61 -0.00479 -0.00004 0.00000 0.00645 0.00640 0.00161 D62 0.08103 0.00015 0.00000 -0.02125 -0.02169 0.05934 D63 -3.05244 -0.00001 0.00000 -0.02600 -0.02688 -3.07932 D64 -0.07189 0.00019 0.00000 0.02829 0.02867 -0.04321 D65 3.05354 0.00000 0.00000 0.02954 0.02988 3.08342 D66 0.17482 -0.00128 0.00000 -0.05518 -0.05515 0.11967 D67 -1.63298 -0.00232 0.00000 -0.08760 -0.08770 -1.72068 D68 2.08787 -0.00348 0.00000 -0.12057 -0.12115 1.96672 D69 1.72414 0.00204 0.00000 0.06390 0.06385 1.78799 D70 -0.08366 0.00100 0.00000 0.03148 0.03130 -0.05236 D71 -2.64599 -0.00016 0.00000 -0.00149 -0.00215 -2.64814 D72 -1.89841 0.00278 0.00000 0.07640 0.07674 -1.82167 D73 2.57698 0.00174 0.00000 0.04398 0.04419 2.62117 D74 0.01464 0.00058 0.00000 0.01100 0.01074 0.02539 D75 -2.09527 0.00235 0.00000 0.07661 0.07442 -2.02085 D76 1.03602 0.00255 0.00000 0.08268 0.08102 1.11704 D77 -0.05935 -0.00046 0.00000 0.00595 0.00640 -0.05295 D78 3.07193 -0.00027 0.00000 0.01202 0.01301 3.08494 D79 2.63264 0.00062 0.00000 0.01896 0.01840 2.65104 D80 -0.51926 0.00081 0.00000 0.02503 0.02500 -0.49425 D81 1.99483 -0.00087 0.00000 -0.03478 -0.03434 1.96049 D82 -1.12648 -0.00063 0.00000 -0.03629 -0.03581 -1.16229 D83 0.03477 -0.00052 0.00000 -0.02480 -0.02483 0.00994 D84 -3.08654 -0.00028 0.00000 -0.02631 -0.02630 -3.11284 D85 -2.55271 -0.00201 0.00000 -0.05733 -0.05758 -2.61029 D86 0.60917 -0.00177 0.00000 -0.05884 -0.05905 0.55011 Item Value Threshold Converged? Maximum Force 0.013716 0.000450 NO RMS Force 0.002234 0.000300 NO Maximum Displacement 0.556360 0.001800 NO RMS Displacement 0.086707 0.001200 NO Predicted change in Energy=-1.352032D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.211476 -2.374515 0.015696 2 6 0 -0.843506 -2.576361 0.272153 3 6 0 -1.806298 -0.044062 0.262092 4 6 0 -2.694848 -1.092648 -0.001136 5 1 0 -2.859735 -3.240455 -0.175698 6 1 0 -3.751779 -0.877892 -0.210396 7 1 0 -2.096544 0.995634 0.042980 8 1 0 -0.407704 -3.572249 0.087380 9 6 0 -0.689513 -0.255515 1.227082 10 1 0 0.139672 0.474968 1.036732 11 1 0 -1.100845 -0.018902 2.249479 12 6 0 -0.149043 -1.680654 1.242943 13 1 0 0.958687 -1.675024 1.068650 14 1 0 -0.304288 -2.120443 2.268142 15 8 0 -1.593431 -1.708245 -3.235765 16 6 0 -0.621635 -0.343295 -1.568790 17 6 0 -0.033295 -1.626973 -1.467167 18 1 0 -0.157443 0.607155 -1.297936 19 1 0 0.994642 -1.811044 -1.140522 20 6 0 -1.633763 -0.423476 -2.658585 21 8 0 -2.451103 0.351019 -3.129370 22 6 0 -0.660656 -2.478634 -2.517607 23 8 0 -0.549289 -3.647047 -2.852381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406362 0.000000 3 C 2.378213 2.709171 0.000000 4 C 1.370078 2.388212 1.399409 0.000000 5 H 1.098509 2.169509 3.393865 2.161188 0.000000 6 H 2.159521 3.402308 2.168736 1.098642 2.525599 7 H 3.372219 3.792331 1.101463 2.172748 4.309841 8 H 2.166402 1.102659 3.799302 3.374505 2.488323 9 C 2.876454 2.514344 1.491015 2.496133 3.948103 10 H 3.832750 3.295729 2.157837 3.401338 4.926540 11 H 3.431064 3.242937 2.109029 2.959569 4.399271 12 C 2.498241 1.492315 2.527250 2.893891 3.434148 13 H 3.412907 2.166730 3.309942 3.851224 4.310374 14 H 2.962335 2.117212 3.254478 3.452645 3.709054 15 O 3.376077 3.690732 3.879410 3.472017 3.649001 16 C 3.027218 2.902565 2.201158 2.705047 3.917057 17 C 2.739010 2.140798 2.939300 3.085225 3.501426 18 H 3.851628 3.615334 2.361460 3.318048 4.833829 19 H 3.454495 2.441342 3.596500 3.927674 4.222597 20 C 3.360370 3.721377 2.950268 2.938661 3.950077 21 O 4.168621 4.766999 3.474749 3.453901 4.667960 22 C 2.972122 2.797454 3.868639 3.520159 3.301645 23 O 3.550784 3.315968 4.925598 4.388390 3.559229 6 7 8 9 10 6 H 0.000000 7 H 2.512788 0.000000 8 H 4.304773 4.870288 0.000000 9 C 3.439647 2.224232 3.518389 0.000000 10 H 4.304527 2.501860 4.192953 1.121333 0.000000 11 H 3.717029 2.624755 4.216799 1.127154 1.803759 12 C 3.966904 3.520680 2.231673 1.524263 2.184624 13 H 4.945692 4.185552 2.535622 2.180979 2.300927 14 H 4.424056 4.227701 2.621862 2.170290 2.906824 15 O 3.807994 4.279515 3.990458 4.779591 5.101402 16 C 3.453814 2.562399 3.635218 2.798073 2.835117 17 C 3.995964 3.662732 2.518114 3.093622 3.273772 18 H 4.038238 2.389369 4.410119 2.720848 2.357207 19 H 4.925893 4.339763 2.564403 3.295693 3.270666 20 C 3.268963 3.086502 4.354115 4.002278 4.196147 21 O 3.423798 3.256539 5.469460 4.738117 4.907534 22 C 4.176200 4.548507 2.836536 4.354972 4.690162 23 O 4.990415 5.686088 2.944118 5.306992 5.708842 11 12 13 14 15 11 H 0.000000 12 C 2.163438 0.000000 13 H 2.894611 1.121372 0.000000 14 H 2.247515 1.126299 1.797856 0.000000 15 O 5.760593 4.705937 5.004238 5.667873 0.000000 16 C 3.861872 3.149240 3.350673 4.240402 2.363532 17 C 4.187961 2.713111 2.723362 3.777497 2.359782 18 H 3.723723 3.419094 3.472004 4.492022 3.343400 19 H 4.369776 2.646869 2.213647 3.660865 3.331476 20 C 4.953461 4.359680 4.709506 5.377717 1.409040 21 O 5.558063 5.342686 5.775369 6.312691 2.233269 22 C 5.382301 3.878177 4.016130 4.812348 1.406883 23 O 6.284634 4.560545 4.640835 5.348859 2.235211 16 17 18 19 20 16 C 0.000000 17 C 1.415734 0.000000 18 H 1.091875 2.243966 0.000000 19 H 2.224871 1.094181 2.683238 0.000000 20 C 1.489458 2.330103 2.256787 3.337420 0.000000 21 O 2.502885 3.538527 2.946291 4.528045 1.220461 22 C 2.336975 1.490749 3.356027 2.254341 2.278264 23 O 3.545084 2.503151 4.546216 2.947048 3.406618 21 22 23 21 O 0.000000 22 C 3.403952 0.000000 23 O 4.436006 1.220518 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 0.848349 -0.536932 1.483866 2 6 0 1.216938 -1.332108 0.384006 3 6 0 1.420923 1.360879 0.169952 4 6 0 0.940431 0.825317 1.370221 5 1 0 0.485975 -1.018263 2.402412 6 1 0 0.651941 1.493200 2.193458 7 1 0 1.303262 2.435092 -0.043218 8 1 0 0.956301 -2.403507 0.389543 9 6 0 2.461887 0.619286 -0.597875 10 1 0 2.449311 0.925664 -1.676467 11 1 0 3.458026 0.942683 -0.181225 12 6 0 2.357013 -0.896368 -0.474692 13 1 0 2.299356 -1.363008 -1.492729 14 1 0 3.298667 -1.291829 0.000120 15 8 0 -2.215219 0.008739 0.174402 16 6 0 -0.301582 0.697941 -1.029458 17 6 0 -0.299425 -0.717408 -0.996502 18 1 0 0.130768 1.330103 -1.807684 19 1 0 0.105741 -1.352958 -1.789690 20 6 0 -1.491007 1.140536 -0.249802 21 8 0 -1.943917 2.223618 0.083861 22 6 0 -1.505792 -1.137577 -0.228080 23 8 0 -1.969083 -2.212180 0.118695 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2597165 0.8402934 0.6412276 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.1437112504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999743 -0.009811 0.016304 -0.012298 Ang= -2.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.473829564288E-01 A.U. after 15 cycles NFock= 14 Conv=0.60D-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 0.010857154 -0.023715897 0.010507584 2 6 0.002278379 0.003930610 -0.010081760 3 6 0.005969543 -0.001342988 -0.011992915 4 6 -0.009487098 0.020904941 0.010745818 5 1 -0.000525492 -0.000491491 -0.006531553 6 1 -0.000573481 0.000304010 -0.006669263 7 1 -0.000659147 -0.000010350 0.002638901 8 1 0.000863992 0.000463422 0.002523368 9 6 -0.001846923 0.000451512 -0.000715026 10 1 0.000000872 -0.000359272 -0.001048853 11 1 0.000689745 0.000934647 0.000191920 12 6 -0.002296428 -0.000575184 -0.001357423 13 1 -0.000249530 -0.000470895 -0.001198603 14 1 0.000161952 0.000172989 0.000278674 15 8 -0.001591460 -0.000192050 0.001104338 16 6 -0.003347724 -0.002349292 0.007399619 17 6 -0.002958761 0.001052712 0.003258872 18 1 0.001473602 -0.000067366 -0.002153557 19 1 -0.001055618 -0.001771625 0.000705034 20 6 0.000641428 0.001586626 0.002079144 21 8 0.000400518 0.000684949 -0.000971206 22 6 0.000477469 0.000877632 0.002222439 23 8 0.000777009 -0.000017639 -0.000935552 ------------------------------------------------------------------- Cartesian Forces: Max 0.023715897 RMS 0.005355728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021005478 RMS 0.002196994 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05835 0.00203 0.00239 0.00570 0.00869 Eigenvalues --- 0.01042 0.01106 0.01369 0.01572 0.01846 Eigenvalues --- 0.02431 0.02518 0.02652 0.02770 0.03101 Eigenvalues --- 0.03250 0.03411 0.03531 0.03572 0.03661 Eigenvalues --- 0.03810 0.03954 0.04022 0.04531 0.04646 Eigenvalues --- 0.04967 0.05091 0.05322 0.05842 0.06563 Eigenvalues --- 0.07164 0.07404 0.08583 0.09605 0.09773 Eigenvalues --- 0.11636 0.13782 0.15273 0.16755 0.19991 Eigenvalues --- 0.26222 0.26600 0.26732 0.28651 0.28988 Eigenvalues --- 0.29901 0.31827 0.32006 0.32281 0.32375 Eigenvalues --- 0.32433 0.32684 0.33766 0.33993 0.34329 Eigenvalues --- 0.35123 0.36403 0.37526 0.39151 0.47054 Eigenvalues --- 0.50370 1.10490 1.11358 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D69 A33 1 0.61377 0.54003 -0.15047 -0.14730 -0.13423 D79 D32 D80 D67 D5 1 0.13001 0.12842 0.11858 0.11005 -0.10948 RFO step: Lambda0=4.781838822D-04 Lambda=-9.41182323D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05659622 RMS(Int)= 0.00303358 Iteration 2 RMS(Cart)= 0.00282935 RMS(Int)= 0.00112354 Iteration 3 RMS(Cart)= 0.00000405 RMS(Int)= 0.00112354 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00112354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65764 -0.00372 0.00000 -0.03970 -0.03924 2.61840 R2 2.58907 0.02101 0.00000 0.12070 0.12178 2.71086 R3 2.07588 0.00184 0.00000 -0.00057 -0.00057 2.07531 R4 2.08372 -0.00050 0.00000 0.00037 0.00037 2.08410 R5 2.82007 -0.00216 0.00000 -0.00393 -0.00380 2.81627 R6 4.04552 -0.00660 0.00000 0.02805 0.02799 4.07352 R7 2.64450 -0.00075 0.00000 -0.01757 -0.01702 2.62748 R8 2.08146 -0.00036 0.00000 0.00098 0.00098 2.08244 R9 2.81761 -0.00151 0.00000 -0.00450 -0.00475 2.81286 R10 4.15959 -0.00654 0.00000 -0.05710 -0.05764 4.10195 R11 2.07613 0.00188 0.00000 -0.00179 -0.00179 2.07434 R12 2.11901 -0.00006 0.00000 0.00283 0.00283 2.12184 R13 2.13001 0.00012 0.00000 -0.00079 -0.00079 2.12922 R14 2.88044 0.00186 0.00000 -0.00079 -0.00094 2.87951 R15 2.11909 -0.00006 0.00000 0.00261 0.00261 2.12170 R16 2.12840 0.00016 0.00000 0.00013 0.00013 2.12853 R17 2.66270 0.00020 0.00000 0.00269 0.00259 2.66530 R18 2.65862 0.00092 0.00000 0.01039 0.01046 2.66908 R19 2.67535 -0.00161 0.00000 -0.02516 -0.02607 2.64928 R20 2.06335 0.00003 0.00000 0.00400 0.00400 2.06735 R21 2.81467 -0.00199 0.00000 -0.00879 -0.00892 2.80574 R22 2.06770 -0.00048 0.00000 -0.00300 -0.00300 2.06470 R23 2.81711 -0.00182 0.00000 -0.00704 -0.00690 2.81021 R24 2.30634 0.00054 0.00000 0.00103 0.00103 2.30737 R25 2.30644 0.00034 0.00000 0.00078 0.00078 2.30722 A1 2.07111 -0.00206 0.00000 -0.01743 -0.01789 2.05322 A2 2.08593 0.00191 0.00000 0.05777 0.05221 2.13814 A3 2.12609 0.00012 0.00000 -0.04192 -0.04618 2.07991 A4 2.07545 -0.00086 0.00000 0.02022 0.01985 2.09531 A5 2.07732 0.00091 0.00000 0.02591 0.02583 2.10315 A6 1.72777 0.00127 0.00000 -0.01826 -0.01723 1.71053 A7 2.05689 0.00002 0.00000 -0.02934 -0.02987 2.02703 A8 1.68586 0.00140 0.00000 0.00457 0.00376 1.68962 A9 1.65713 -0.00287 0.00000 -0.02893 -0.02897 1.62816 A10 2.09735 -0.00028 0.00000 0.01303 0.01280 2.11014 A11 2.08410 0.00045 0.00000 0.02055 0.02055 2.10465 A12 1.65430 0.00156 0.00000 0.01404 0.01495 1.66925 A13 2.04877 -0.00022 0.00000 -0.02559 -0.02578 2.02299 A14 1.67566 0.00114 0.00000 -0.00057 -0.00149 1.67417 A15 1.68699 -0.00259 0.00000 -0.03692 -0.03708 1.64991 A16 2.06546 -0.00263 0.00000 -0.00894 -0.00982 2.05565 A17 2.12309 0.00079 0.00000 -0.02642 -0.03154 2.09155 A18 2.09462 0.00185 0.00000 0.03597 0.03028 2.12491 A19 1.93009 -0.00104 0.00000 -0.01347 -0.01321 1.91688 A20 1.85870 0.00028 0.00000 0.01343 0.01325 1.87195 A21 1.98768 0.00109 0.00000 0.00304 0.00267 1.99035 A22 1.86197 0.00011 0.00000 -0.00345 -0.00341 1.85857 A23 1.92692 -0.00076 0.00000 -0.00668 -0.00676 1.92016 A24 1.89255 0.00035 0.00000 0.00802 0.00811 1.90065 A25 1.97078 0.00182 0.00000 0.01073 0.01080 1.98158 A26 1.94078 -0.00151 0.00000 -0.02179 -0.02197 1.91881 A27 1.86881 -0.00007 0.00000 0.01076 0.01083 1.87964 A28 1.92192 -0.00083 0.00000 -0.00212 -0.00214 1.91978 A29 1.90252 0.00010 0.00000 0.00130 0.00112 1.90364 A30 1.85417 0.00047 0.00000 0.00140 0.00148 1.85565 A31 1.88512 0.00007 0.00000 0.00146 0.00069 1.88580 A32 1.86212 0.00104 0.00000 0.01213 0.01185 1.87397 A33 1.47479 0.00068 0.00000 0.02393 0.02412 1.49891 A34 1.82367 -0.00136 0.00000 -0.04619 -0.04616 1.77751 A35 2.20781 -0.00108 0.00000 -0.00376 -0.00418 2.20363 A36 1.86095 0.00121 0.00000 0.01894 0.01916 1.88012 A37 2.11443 -0.00045 0.00000 -0.01406 -0.01386 2.10057 A38 1.87879 0.00243 0.00000 0.00859 0.00821 1.88700 A39 1.60921 -0.00101 0.00000 -0.03811 -0.03807 1.57114 A40 1.73135 -0.00134 0.00000 -0.01671 -0.01614 1.71522 A41 2.17047 -0.00060 0.00000 0.02511 0.02506 2.19554 A42 1.86768 0.00017 0.00000 -0.00287 -0.00321 1.86447 A43 2.10552 0.00041 0.00000 0.00429 0.00340 2.10892 A44 1.90641 -0.00088 0.00000 -0.01181 -0.01253 1.89388 A45 2.02615 0.00041 0.00000 0.00529 0.00563 2.03178 A46 2.35062 0.00047 0.00000 0.00656 0.00689 2.35751 A47 1.90273 -0.00051 0.00000 -0.00194 -0.00227 1.90047 A48 2.03163 0.00011 0.00000 -0.00413 -0.00399 2.02763 A49 2.34869 0.00041 0.00000 0.00625 0.00638 2.35507 D1 -2.92716 -0.00003 0.00000 0.00175 0.00332 -2.92384 D2 0.62523 -0.00023 0.00000 -0.03597 -0.03537 0.58986 D3 -1.13433 0.00214 0.00000 0.00194 0.00277 -1.13156 D4 0.20291 -0.00322 0.00000 -0.15050 -0.15197 0.05094 D5 -2.52789 -0.00342 0.00000 -0.18822 -0.19066 -2.71855 D6 1.99574 -0.00106 0.00000 -0.15031 -0.15252 1.84322 D7 -0.01968 0.00022 0.00000 0.00950 0.00971 -0.00997 D8 3.12620 -0.00322 0.00000 -0.15583 -0.15116 2.97504 D9 3.13372 0.00348 0.00000 0.16472 0.15897 -2.99050 D10 -0.00359 0.00004 0.00000 -0.00061 -0.00191 -0.00549 D11 -0.58855 -0.00127 0.00000 0.01351 0.01316 -0.57539 D12 -2.75918 -0.00038 0.00000 0.02511 0.02490 -2.73428 D13 1.50556 -0.00010 0.00000 0.02871 0.02858 1.53414 D14 2.95950 -0.00126 0.00000 -0.03524 -0.03513 2.92437 D15 0.78887 -0.00036 0.00000 -0.02364 -0.02339 0.76548 D16 -1.22958 -0.00009 0.00000 -0.02005 -0.01971 -1.24929 D17 1.21171 -0.00128 0.00000 -0.01915 -0.01929 1.19243 D18 -0.95892 -0.00039 0.00000 -0.00755 -0.00754 -0.96646 D19 -2.97736 -0.00011 0.00000 -0.00396 -0.00387 -2.98123 D20 0.88668 0.00186 0.00000 0.05431 0.05463 0.94131 D21 3.10713 0.00147 0.00000 0.06781 0.06801 -3.10805 D22 -1.05507 0.00149 0.00000 0.06164 0.06229 -0.99278 D23 2.99391 0.00161 0.00000 0.07229 0.07220 3.06611 D24 -1.06882 0.00122 0.00000 0.08578 0.08558 -0.98324 D25 1.05216 0.00124 0.00000 0.07962 0.07986 1.13202 D26 -1.21548 0.00134 0.00000 0.03792 0.03741 -1.17807 D27 1.00497 0.00096 0.00000 0.05142 0.05079 1.05575 D28 3.12595 0.00097 0.00000 0.04525 0.04507 -3.11216 D29 2.90650 0.00019 0.00000 0.00766 0.00686 2.91335 D30 -0.23931 0.00357 0.00000 0.17005 0.17083 -0.06848 D31 -0.58781 -0.00002 0.00000 0.02824 0.02739 -0.56042 D32 2.54957 0.00336 0.00000 0.19063 0.19137 2.74093 D33 1.16472 -0.00203 0.00000 -0.00257 -0.00312 1.16160 D34 -1.98109 0.00135 0.00000 0.15982 0.16086 -1.82023 D35 2.74772 0.00000 0.00000 -0.05084 -0.05042 2.69730 D36 -1.51902 -0.00025 0.00000 -0.05427 -0.05388 -1.57290 D37 0.56597 0.00102 0.00000 -0.03343 -0.03298 0.53300 D38 -0.73692 -0.00022 0.00000 -0.02344 -0.02370 -0.76062 D39 1.27954 -0.00047 0.00000 -0.02686 -0.02716 1.25237 D40 -2.91866 0.00079 0.00000 -0.00602 -0.00626 -2.92492 D41 1.01401 -0.00038 0.00000 -0.04976 -0.04962 0.96438 D42 3.03046 -0.00063 0.00000 -0.05319 -0.05309 2.97737 D43 -1.16773 0.00063 0.00000 -0.03235 -0.03219 -1.19992 D44 -1.10818 -0.00078 0.00000 0.02730 0.02722 -1.08096 D45 2.96700 0.00004 0.00000 0.02278 0.02246 2.98946 D46 0.85889 0.00040 0.00000 0.03342 0.03321 0.89210 D47 3.06215 -0.00094 0.00000 0.01169 0.01175 3.07390 D48 0.85414 -0.00012 0.00000 0.00717 0.00700 0.86113 D49 -1.25397 0.00024 0.00000 0.01781 0.01774 -1.23623 D50 0.99303 -0.00046 0.00000 0.04475 0.04455 1.03758 D51 -1.21498 0.00036 0.00000 0.04023 0.03980 -1.17518 D52 2.96010 0.00072 0.00000 0.05087 0.05054 3.01064 D53 0.01054 -0.00007 0.00000 0.01061 0.01101 0.02155 D54 2.19146 -0.00135 0.00000 -0.01172 -0.01155 2.17991 D55 -2.06410 -0.00120 0.00000 -0.01047 -0.01033 -2.07443 D56 -2.17289 0.00109 0.00000 0.03162 0.03190 -2.14099 D57 0.00803 -0.00018 0.00000 0.00930 0.00934 0.01737 D58 2.03566 -0.00003 0.00000 0.01054 0.01056 2.04622 D59 2.07625 0.00118 0.00000 0.03483 0.03509 2.11134 D60 -2.02602 -0.00009 0.00000 0.01251 0.01253 -2.01349 D61 0.00161 0.00006 0.00000 0.01375 0.01375 0.01536 D62 0.05934 -0.00099 0.00000 -0.06114 -0.06072 -0.00138 D63 -3.07932 -0.00133 0.00000 -0.06934 -0.06885 3.13502 D64 -0.04321 0.00105 0.00000 0.04962 0.04974 0.00652 D65 3.08342 0.00133 0.00000 0.06023 0.06018 -3.13959 D66 0.11967 0.00003 0.00000 -0.03919 -0.03965 0.08002 D67 -1.72068 -0.00025 0.00000 -0.00884 -0.00873 -1.72941 D68 1.96672 -0.00041 0.00000 -0.05569 -0.05585 1.91088 D69 1.78799 0.00132 0.00000 -0.00014 -0.00064 1.78735 D70 -0.05236 0.00103 0.00000 0.03021 0.03028 -0.02208 D71 -2.64814 0.00087 0.00000 -0.01664 -0.01683 -2.66498 D72 -1.82167 0.00059 0.00000 -0.00050 -0.00091 -1.82258 D73 2.62117 0.00031 0.00000 0.02984 0.03001 2.65118 D74 0.02539 0.00015 0.00000 -0.01701 -0.01710 0.00829 D75 -2.02085 -0.00056 0.00000 0.04709 0.04783 -1.97302 D76 1.11704 -0.00014 0.00000 0.05744 0.05812 1.17516 D77 -0.05295 0.00050 0.00000 0.04838 0.04838 -0.00456 D78 3.08494 0.00093 0.00000 0.05873 0.05867 -3.13957 D79 2.65104 -0.00041 0.00000 0.05071 0.05055 2.70159 D80 -0.49425 0.00001 0.00000 0.06107 0.06084 -0.43341 D81 1.96049 0.00144 0.00000 -0.01732 -0.01761 1.94288 D82 -1.16229 0.00108 0.00000 -0.03051 -0.03070 -1.19298 D83 0.00994 -0.00073 0.00000 -0.01922 -0.01931 -0.00937 D84 -3.11284 -0.00108 0.00000 -0.03241 -0.03240 3.13795 D85 -2.61029 -0.00050 0.00000 -0.07193 -0.07190 -2.68219 D86 0.55011 -0.00085 0.00000 -0.08512 -0.08498 0.46513 Item Value Threshold Converged? Maximum Force 0.021005 0.000450 NO RMS Force 0.002197 0.000300 NO Maximum Displacement 0.331196 0.001800 NO RMS Displacement 0.056437 0.001200 NO Predicted change in Energy=-6.244680D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.185557 -2.443278 0.025361 2 6 0 -0.838769 -2.601922 0.309742 3 6 0 -1.825393 -0.062078 0.250059 4 6 0 -2.704759 -1.106549 -0.012651 5 1 0 -2.818278 -3.273193 -0.316646 6 1 0 -3.721197 -0.925855 -0.385657 7 1 0 -2.103703 0.981115 0.029479 8 1 0 -0.351760 -3.578378 0.149590 9 6 0 -0.691597 -0.246468 1.196708 10 1 0 0.134091 0.472183 0.946662 11 1 0 -1.062792 0.037135 2.222045 12 6 0 -0.148086 -1.669201 1.244620 13 1 0 0.955225 -1.665905 1.036592 14 1 0 -0.272303 -2.075686 2.287715 15 8 0 -1.677169 -1.682313 -3.146202 16 6 0 -0.613538 -0.351239 -1.527454 17 6 0 -0.045271 -1.630065 -1.443118 18 1 0 -0.129455 0.591168 -1.254772 19 1 0 0.970149 -1.857442 -1.109977 20 6 0 -1.643426 -0.383900 -2.596427 21 8 0 -2.417674 0.429313 -3.076098 22 6 0 -0.714777 -2.467438 -2.473665 23 8 0 -0.617155 -3.628666 -2.837929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385597 0.000000 3 C 2.418743 2.725398 0.000000 4 C 1.434524 2.412881 1.390403 0.000000 5 H 1.098209 2.182068 3.408553 2.190809 0.000000 6 H 2.197657 3.406049 2.178145 1.097693 2.515954 7 H 3.425373 3.810086 1.101982 2.172874 4.327765 8 H 2.160255 1.102857 3.813929 3.416558 2.528681 9 C 2.903437 2.521217 1.488502 2.501022 3.996758 10 H 3.837900 3.286677 2.147154 3.386996 4.933586 11 H 3.498353 3.266758 2.116633 2.999656 4.526031 12 C 2.497414 1.490304 2.526926 2.904115 3.484288 13 H 3.389898 2.150082 3.304955 3.848281 4.319022 14 H 2.985617 2.123720 3.258642 3.485363 3.833889 15 O 3.300960 3.673165 3.765862 3.347624 3.440845 16 C 3.042878 2.914034 2.170659 2.690414 3.855483 17 C 2.720031 2.155612 2.914492 3.064829 3.414436 18 H 3.882546 3.625832 2.359545 3.325251 4.800327 19 H 3.404509 2.417031 3.589997 3.908057 4.121396 20 C 3.377679 3.743382 2.870395 2.885229 3.863378 21 O 4.233758 4.810950 3.414028 3.438895 4.635042 22 C 2.899812 2.789411 3.799723 3.445089 3.118764 23 O 3.473249 3.318305 4.869913 4.324507 3.365735 6 7 8 9 10 6 H 0.000000 7 H 2.534790 0.000000 8 H 4.321513 4.885970 0.000000 9 C 3.484813 2.205318 3.509070 0.000000 10 H 4.311940 2.471428 4.156732 1.122828 0.000000 11 H 3.846372 2.604216 4.227596 1.126735 1.802331 12 C 3.997185 3.510723 2.210323 1.523768 2.180351 13 H 4.943621 4.168696 2.480430 2.180014 2.292110 14 H 4.512638 4.218730 2.614569 2.170747 2.907785 15 O 3.517227 4.166620 4.026663 4.679089 4.967298 16 C 3.360272 2.533732 3.646290 2.727294 2.712605 17 C 3.889289 3.636474 2.535070 3.049715 3.187894 18 H 3.994663 2.387261 4.405312 2.650924 2.220344 19 H 4.837481 4.336396 2.509098 3.267634 3.218060 20 C 3.081940 2.995080 4.406098 3.913150 4.055358 21 O 3.282396 3.169807 5.543885 4.657564 4.764026 22 C 3.971753 4.481893 2.871836 4.290092 4.589182 23 O 4.791023 5.628670 2.999706 5.265274 5.630672 11 12 13 14 15 11 H 0.000000 12 C 2.168785 0.000000 13 H 2.894484 1.122756 0.000000 14 H 2.256812 1.126369 1.800015 0.000000 15 O 5.670276 4.649471 4.942218 5.626352 0.000000 16 C 3.796236 3.104523 3.280806 4.200675 2.350194 17 C 4.153110 2.689988 2.674180 3.764204 2.359303 18 H 3.642298 3.369952 3.394298 4.436410 3.337909 19 H 4.338737 2.613429 2.155149 3.624310 3.344424 20 C 4.871559 4.317601 4.647079 5.347613 1.410413 21 O 5.482685 5.312570 5.716695 6.296676 2.238801 22 C 5.333263 3.844992 3.969038 4.797916 1.412418 23 O 6.264186 4.552662 4.619169 5.366833 2.237621 16 17 18 19 20 16 C 0.000000 17 C 1.401940 0.000000 18 H 1.093994 2.230793 0.000000 19 H 2.225084 1.092594 2.688082 0.000000 20 C 1.484736 2.331769 2.245641 3.348377 0.000000 21 O 2.502493 3.540616 2.929057 4.535662 1.221008 22 C 2.320316 1.487098 3.344155 2.251825 2.284423 23 O 3.529715 2.503389 4.533347 2.939828 3.411753 21 22 23 21 O 0.000000 22 C 3.413788 0.000000 23 O 4.445873 1.220929 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 0.828208 -0.642656 1.472051 2 6 0 1.265807 -1.343928 0.360024 3 6 0 1.341817 1.378019 0.245921 4 6 0 0.861711 0.790172 1.410890 5 1 0 0.323792 -1.130714 2.316697 6 1 0 0.381529 1.381912 2.200952 7 1 0 1.196008 2.453115 0.052858 8 1 0 1.069869 -2.426073 0.277178 9 6 0 2.402514 0.710941 -0.557550 10 1 0 2.336374 1.044700 -1.627585 11 1 0 3.395233 1.076183 -0.169426 12 6 0 2.373036 -0.810719 -0.483029 13 1 0 2.310316 -1.244577 -1.516670 14 1 0 3.343906 -1.176587 -0.044555 15 8 0 -2.155904 -0.017029 0.207141 16 6 0 -0.285054 0.700230 -1.021222 17 6 0 -0.260576 -0.701495 -1.019867 18 1 0 0.143444 1.354098 -1.786512 19 1 0 0.175342 -1.333775 -1.797016 20 6 0 -1.475401 1.132232 -0.246051 21 8 0 -1.964351 2.208645 0.059111 22 6 0 -1.449601 -1.152044 -0.248710 23 8 0 -1.916067 -2.236965 0.061167 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2516030 0.8623991 0.6525770 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7121370703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999842 -0.013119 0.005804 -0.010511 Ang= -2.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.497391142657E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-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 -0.011620103 0.031969916 0.000473109 2 6 -0.001627163 -0.002685704 0.003569410 3 6 -0.006159400 -0.006146659 -0.000372522 4 6 0.015962224 -0.024229728 0.004422385 5 1 0.001040469 -0.000442416 -0.000757037 6 1 0.000038949 -0.000044890 -0.000756654 7 1 -0.002493307 -0.000101041 0.001528543 8 1 -0.000402718 -0.000633134 0.001009110 9 6 0.000439466 -0.000520977 0.001715372 10 1 0.000225283 -0.000324718 0.000330767 11 1 0.000217105 0.000051966 -0.000152514 12 6 -0.000689181 0.001073108 0.000461186 13 1 -0.000025948 0.000292425 0.000597281 14 1 -0.000331600 -0.000043493 -0.000385237 15 8 0.000498899 -0.000643008 -0.000169004 16 6 0.006634072 0.005190643 -0.000297821 17 6 0.002271153 0.002672654 -0.007677529 18 1 0.000544320 -0.000126023 -0.000718283 19 1 -0.000209017 -0.001240974 0.000897376 20 6 -0.002408318 -0.002884676 -0.001738209 21 8 0.001317852 -0.001250140 0.000296767 22 6 -0.003423864 -0.001509697 -0.002138080 23 8 0.000200827 0.001576564 -0.000138412 ------------------------------------------------------------------- Cartesian Forces: Max 0.031969916 RMS 0.005803448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027925769 RMS 0.002666770 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping 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 --- -0.06059 0.00025 0.00224 0.00475 0.00859 Eigenvalues --- 0.00930 0.01089 0.01379 0.01550 0.01849 Eigenvalues --- 0.01922 0.02414 0.02578 0.02714 0.03074 Eigenvalues --- 0.03197 0.03297 0.03527 0.03558 0.03645 Eigenvalues --- 0.03768 0.03935 0.03988 0.04459 0.04558 Eigenvalues --- 0.04824 0.04970 0.05287 0.05844 0.06561 Eigenvalues --- 0.07163 0.07402 0.08543 0.09581 0.09736 Eigenvalues --- 0.11618 0.13685 0.15289 0.16702 0.19973 Eigenvalues --- 0.26196 0.26582 0.27915 0.28933 0.29022 Eigenvalues --- 0.30146 0.31817 0.32004 0.32281 0.32374 Eigenvalues --- 0.32462 0.32690 0.33774 0.34025 0.34352 Eigenvalues --- 0.35162 0.37044 0.37570 0.39357 0.47272 Eigenvalues --- 0.50500 1.10492 1.11367 Eigenvectors required to have negative eigenvalues: R10 R6 D32 D71 D69 1 0.60246 0.54145 0.15555 -0.14774 -0.14235 D5 D79 D80 A33 D6 1 -0.13746 0.13492 0.12576 -0.12400 -0.11464 RFO step: Lambda0=2.969151139D-04 Lambda=-6.07085307D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05563103 RMS(Int)= 0.00171835 Iteration 2 RMS(Cart)= 0.00200220 RMS(Int)= 0.00069726 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00069726 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61840 0.00051 0.00000 0.01451 0.01411 2.63251 R2 2.71086 -0.02793 0.00000 -0.12439 -0.12494 2.58591 R3 2.07531 -0.00003 0.00000 0.00803 0.00803 2.08335 R4 2.08410 0.00024 0.00000 0.00153 0.00153 2.08563 R5 2.81627 -0.00061 0.00000 0.00836 0.00844 2.82471 R6 4.07352 0.00563 0.00000 -0.03624 -0.03636 4.03715 R7 2.62748 -0.00510 0.00000 -0.00654 -0.00666 2.62082 R8 2.08244 0.00023 0.00000 0.00437 0.00437 2.08682 R9 2.81286 0.00075 0.00000 0.00575 0.00578 2.81864 R10 4.10195 0.00593 0.00000 -0.00827 -0.00789 4.09406 R11 2.07434 0.00021 0.00000 0.01105 0.01105 2.08539 R12 2.12184 -0.00012 0.00000 -0.00040 -0.00040 2.12144 R13 2.12922 -0.00020 0.00000 -0.00259 -0.00259 2.12663 R14 2.87951 -0.00323 0.00000 0.00045 0.00058 2.88009 R15 2.12170 -0.00014 0.00000 -0.00088 -0.00088 2.12082 R16 2.12853 -0.00030 0.00000 -0.00126 -0.00126 2.12727 R17 2.66530 -0.00124 0.00000 -0.00366 -0.00357 2.66173 R18 2.66908 -0.00256 0.00000 -0.01173 -0.01179 2.65729 R19 2.64928 -0.00068 0.00000 0.01605 0.01644 2.66573 R20 2.06735 -0.00005 0.00000 -0.00404 -0.00404 2.06331 R21 2.80574 0.00304 0.00000 0.01675 0.01688 2.82263 R22 2.06470 0.00034 0.00000 0.00290 0.00290 2.06760 R23 2.81021 0.00325 0.00000 0.00669 0.00655 2.81676 R24 2.30737 -0.00178 0.00000 -0.00143 -0.00143 2.30594 R25 2.30722 -0.00144 0.00000 -0.00118 -0.00118 2.30604 A1 2.05322 0.00336 0.00000 0.00808 0.00776 2.06097 A2 2.13814 -0.00274 0.00000 -0.06441 -0.06481 2.07333 A3 2.07991 -0.00058 0.00000 0.04606 0.04439 2.12430 A4 2.09531 0.00185 0.00000 0.00451 0.00414 2.09945 A5 2.10315 -0.00204 0.00000 -0.01429 -0.01397 2.08918 A6 1.71053 -0.00185 0.00000 -0.02400 -0.02429 1.68624 A7 2.02703 -0.00013 0.00000 -0.00373 -0.00455 2.02248 A8 1.68962 -0.00118 0.00000 0.03041 0.03146 1.72108 A9 1.62816 0.00392 0.00000 0.03250 0.03187 1.66004 A10 2.11014 0.00050 0.00000 -0.02882 -0.03072 2.07942 A11 2.10465 -0.00088 0.00000 0.00081 0.00141 2.10606 A12 1.66925 -0.00081 0.00000 0.03052 0.03057 1.69983 A13 2.02299 -0.00008 0.00000 0.00892 0.00850 2.03149 A14 1.67417 -0.00060 0.00000 0.04046 0.04179 1.71596 A15 1.64991 0.00292 0.00000 -0.01171 -0.01315 1.63677 A16 2.05565 0.00359 0.00000 0.02134 0.02136 2.07700 A17 2.09155 -0.00181 0.00000 -0.00764 -0.00876 2.08279 A18 2.12491 -0.00174 0.00000 -0.02319 -0.02423 2.10067 A19 1.91688 0.00121 0.00000 0.00540 0.00511 1.92199 A20 1.87195 0.00044 0.00000 0.01286 0.01327 1.88523 A21 1.99035 -0.00212 0.00000 -0.02221 -0.02257 1.96777 A22 1.85857 -0.00039 0.00000 -0.00277 -0.00287 1.85569 A23 1.92016 0.00105 0.00000 -0.00335 -0.00338 1.91679 A24 1.90065 -0.00013 0.00000 0.01180 0.01208 1.91274 A25 1.98158 -0.00206 0.00000 -0.00082 -0.00116 1.98042 A26 1.91881 0.00100 0.00000 -0.00163 -0.00128 1.91753 A27 1.87964 0.00043 0.00000 -0.00015 -0.00030 1.87934 A28 1.91978 0.00130 0.00000 0.00040 0.00027 1.92005 A29 1.90364 -0.00027 0.00000 0.00008 0.00040 1.90405 A30 1.85565 -0.00032 0.00000 0.00235 0.00230 1.85795 A31 1.88580 -0.00104 0.00000 -0.00121 -0.00172 1.88409 A32 1.87397 -0.00170 0.00000 -0.02822 -0.03085 1.84312 A33 1.49891 0.00140 0.00000 0.08718 0.08798 1.58689 A34 1.77751 0.00060 0.00000 -0.03945 -0.03991 1.73760 A35 2.20363 0.00164 0.00000 0.00053 0.00020 2.20384 A36 1.88012 -0.00201 0.00000 -0.02533 -0.02592 1.85420 A37 2.10057 0.00031 0.00000 0.01307 0.01358 2.11415 A38 1.88700 -0.00254 0.00000 0.02053 0.01863 1.90564 A39 1.57114 0.00026 0.00000 -0.03150 -0.03072 1.54042 A40 1.71522 0.00130 0.00000 0.01566 0.01593 1.73115 A41 2.19554 0.00145 0.00000 0.00930 0.00910 2.20463 A42 1.86447 -0.00019 0.00000 0.01134 0.01167 1.87613 A43 2.10892 -0.00079 0.00000 -0.02238 -0.02236 2.08656 A44 1.89388 0.00204 0.00000 0.01547 0.01527 1.90915 A45 2.03178 -0.00128 0.00000 -0.00553 -0.00546 2.02632 A46 2.35751 -0.00076 0.00000 -0.01000 -0.00993 2.34759 A47 1.90047 0.00120 0.00000 -0.00046 -0.00115 1.89932 A48 2.02763 -0.00082 0.00000 0.00357 0.00373 2.03136 A49 2.35507 -0.00037 0.00000 -0.00297 -0.00283 2.35225 D1 -2.92384 -0.00034 0.00000 -0.03752 -0.03745 -2.96128 D2 0.58986 0.00064 0.00000 0.00517 0.00542 0.59528 D3 -1.13156 -0.00239 0.00000 -0.01517 -0.01421 -1.14577 D4 0.05094 -0.00008 0.00000 -0.10404 -0.10282 -0.05188 D5 -2.71855 0.00091 0.00000 -0.06135 -0.05996 -2.77850 D6 1.84322 -0.00213 0.00000 -0.08169 -0.07959 1.76363 D7 -0.00997 0.00001 0.00000 0.00826 0.00786 -0.00211 D8 2.97504 0.00015 0.00000 -0.06033 -0.06205 2.91299 D9 -2.99050 -0.00001 0.00000 0.08329 0.08613 -2.90436 D10 -0.00549 0.00013 0.00000 0.01471 0.01623 0.01073 D11 -0.57539 0.00136 0.00000 -0.01497 -0.01485 -0.59024 D12 -2.73428 0.00039 0.00000 -0.01365 -0.01339 -2.74767 D13 1.53414 0.00001 0.00000 -0.01549 -0.01528 1.51886 D14 2.92437 0.00188 0.00000 0.02431 0.02429 2.94865 D15 0.76548 0.00091 0.00000 0.02563 0.02575 0.79123 D16 -1.24929 0.00053 0.00000 0.02379 0.02386 -1.22543 D17 1.19243 0.00123 0.00000 -0.02577 -0.02664 1.16579 D18 -0.96646 0.00026 0.00000 -0.02444 -0.02518 -0.99163 D19 -2.98123 -0.00012 0.00000 -0.02629 -0.02706 -3.00829 D20 0.94131 -0.00220 0.00000 0.07711 0.07810 1.01941 D21 -3.10805 -0.00117 0.00000 0.07934 0.07972 -3.02833 D22 -0.99278 -0.00181 0.00000 0.05267 0.05300 -0.93978 D23 3.06611 -0.00098 0.00000 0.08359 0.08399 -3.13308 D24 -0.98324 0.00005 0.00000 0.08582 0.08561 -0.89764 D25 1.13202 -0.00059 0.00000 0.05915 0.05889 1.19091 D26 -1.17807 -0.00062 0.00000 0.08889 0.09015 -1.08793 D27 1.05575 0.00041 0.00000 0.09112 0.09176 1.14752 D28 -3.11216 -0.00023 0.00000 0.06444 0.06504 -3.04712 D29 2.91335 0.00076 0.00000 0.05184 0.05034 2.96369 D30 -0.06848 0.00061 0.00000 0.12023 0.11945 0.05097 D31 -0.56042 -0.00090 0.00000 -0.01421 -0.01403 -0.57445 D32 2.74093 -0.00104 0.00000 0.05418 0.05508 2.79602 D33 1.16160 0.00188 0.00000 -0.00914 -0.01041 1.15119 D34 -1.82023 0.00173 0.00000 0.05925 0.05871 -1.76152 D35 2.69730 0.00020 0.00000 -0.02853 -0.02881 2.66849 D36 -1.57290 0.00061 0.00000 -0.02200 -0.02217 -1.59507 D37 0.53300 -0.00057 0.00000 -0.01198 -0.01196 0.52104 D38 -0.76062 -0.00126 0.00000 -0.09826 -0.09862 -0.85924 D39 1.25237 -0.00085 0.00000 -0.09174 -0.09198 1.16039 D40 -2.92492 -0.00203 0.00000 -0.08172 -0.08177 -3.00669 D41 0.96438 -0.00048 0.00000 -0.05736 -0.05694 0.90745 D42 2.97737 -0.00007 0.00000 -0.05083 -0.05030 2.92708 D43 -1.19992 -0.00125 0.00000 -0.04081 -0.04009 -1.24001 D44 -1.08096 0.00272 0.00000 0.10722 0.10612 -0.97484 D45 2.98946 0.00076 0.00000 0.08136 0.08087 3.07033 D46 0.89210 0.00014 0.00000 0.05203 0.05229 0.94439 D47 3.07390 0.00247 0.00000 0.12372 0.12235 -3.08693 D48 0.86113 0.00051 0.00000 0.09786 0.09710 0.95824 D49 -1.23623 -0.00011 0.00000 0.06853 0.06853 -1.16770 D50 1.03758 0.00219 0.00000 0.11080 0.10995 1.14754 D51 -1.17518 0.00022 0.00000 0.08494 0.08470 -1.09048 D52 3.01064 -0.00040 0.00000 0.05561 0.05613 3.06677 D53 0.02155 0.00015 0.00000 0.02214 0.02166 0.04321 D54 2.17991 0.00095 0.00000 0.01971 0.01935 2.19926 D55 -2.07443 0.00114 0.00000 0.02281 0.02251 -2.05192 D56 -2.14099 -0.00071 0.00000 0.03404 0.03385 -2.10714 D57 0.01737 0.00010 0.00000 0.03161 0.03154 0.04891 D58 2.04622 0.00028 0.00000 0.03471 0.03470 2.08092 D59 2.11134 -0.00076 0.00000 0.03247 0.03226 2.14360 D60 -2.01349 0.00005 0.00000 0.03004 0.02995 -1.98354 D61 0.01536 0.00023 0.00000 0.03314 0.03310 0.04847 D62 -0.00138 0.00077 0.00000 -0.05450 -0.05471 -0.05609 D63 3.13502 0.00081 0.00000 -0.06401 -0.06421 3.07081 D64 0.00652 -0.00084 0.00000 0.05179 0.05128 0.05781 D65 -3.13959 -0.00089 0.00000 0.07695 0.07654 -3.06305 D66 0.08002 -0.00144 0.00000 -0.10409 -0.10375 -0.02374 D67 -1.72941 -0.00045 0.00000 -0.08367 -0.08266 -1.81207 D68 1.91088 -0.00107 0.00000 -0.07350 -0.07280 1.83807 D69 1.78735 -0.00026 0.00000 -0.01193 -0.01269 1.77465 D70 -0.02208 0.00074 0.00000 0.00850 0.00840 -0.01368 D71 -2.66498 0.00011 0.00000 0.01866 0.01826 -2.64672 D72 -1.82258 -0.00048 0.00000 -0.03542 -0.03589 -1.85846 D73 2.65118 0.00052 0.00000 -0.01499 -0.01479 2.63639 D74 0.00829 -0.00011 0.00000 -0.00483 -0.00494 0.00335 D75 -1.97302 0.00194 0.00000 0.09441 0.09481 -1.87822 D76 1.17516 0.00190 0.00000 0.10642 0.10672 1.28188 D77 -0.00456 -0.00042 0.00000 0.03676 0.03676 0.03219 D78 -3.13957 -0.00046 0.00000 0.04877 0.04867 -3.09090 D79 2.70159 -0.00014 0.00000 0.01177 0.01153 2.71312 D80 -0.43341 -0.00018 0.00000 0.02379 0.02344 -0.40997 D81 1.94288 -0.00173 0.00000 0.00258 0.00164 1.94452 D82 -1.19298 -0.00167 0.00000 -0.02935 -0.03026 -1.22324 D83 -0.00937 0.00057 0.00000 -0.02878 -0.02844 -0.03781 D84 3.13795 0.00063 0.00000 -0.06071 -0.06034 3.07761 D85 -2.68219 -0.00079 0.00000 -0.02949 -0.02932 -2.71151 D86 0.46513 -0.00072 0.00000 -0.06142 -0.06122 0.40391 Item Value Threshold Converged? Maximum Force 0.027926 0.000450 NO RMS Force 0.002667 0.000300 NO Maximum Displacement 0.217968 0.001800 NO RMS Displacement 0.055947 0.001200 NO Predicted change in Energy=-3.942152D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.165130 -2.444136 0.033031 2 6 0 -0.810843 -2.593880 0.323050 3 6 0 -1.836158 -0.101345 0.231604 4 6 0 -2.677777 -1.176214 -0.012857 5 1 0 -2.722150 -3.309147 -0.363076 6 1 0 -3.678725 -1.013178 -0.447970 7 1 0 -2.198867 0.922181 0.030830 8 1 0 -0.321265 -3.575793 0.203729 9 6 0 -0.701691 -0.226390 1.191865 10 1 0 0.117709 0.490057 0.916985 11 1 0 -1.069369 0.088316 2.207843 12 6 0 -0.145853 -1.643559 1.265928 13 1 0 0.960676 -1.632355 1.078848 14 1 0 -0.288779 -2.041102 2.309354 15 8 0 -1.759130 -1.638986 -3.094639 16 6 0 -0.572880 -0.334023 -1.513001 17 6 0 -0.074421 -1.652034 -1.447452 18 1 0 -0.026102 0.576666 -1.260348 19 1 0 0.934470 -1.949000 -1.145688 20 6 0 -1.619544 -0.335843 -2.578617 21 8 0 -2.330823 0.519296 -3.080442 22 6 0 -0.804041 -2.458249 -2.466986 23 8 0 -0.732499 -3.609941 -2.864018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393064 0.000000 3 C 2.374094 2.696733 0.000000 4 C 1.368407 2.368133 1.386876 0.000000 5 H 1.102459 2.153013 3.380624 2.161950 0.000000 6 H 2.137749 3.364199 2.165251 1.103540 2.488718 7 H 3.366486 3.791396 1.104297 2.152794 4.281719 8 H 2.170167 1.103666 3.790445 3.370169 2.481253 9 C 2.898784 2.524235 1.491561 2.501687 4.000435 10 H 3.821285 3.275002 2.153393 3.384643 4.912973 11 H 3.513377 3.288383 2.128253 3.019523 4.569909 12 C 2.497687 1.494771 2.511052 2.874777 3.473491 13 H 3.394612 2.152683 3.299106 3.825993 4.295810 14 H 2.977377 2.126856 3.236369 3.442093 3.830289 15 O 3.255061 3.673101 3.665264 3.248915 3.343394 16 C 3.062361 2.921415 2.166485 2.718512 3.846174 17 C 2.681478 2.136369 2.885755 3.010304 3.306413 18 H 3.920908 3.629784 2.441705 3.414704 4.813867 19 H 3.352918 2.370481 3.603768 3.863785 3.979114 20 C 3.400481 3.764625 2.828295 2.899863 3.868450 21 O 4.301523 4.856538 3.405808 3.522103 4.711071 22 C 2.846550 2.793339 3.728625 3.343239 2.971465 23 O 3.435758 3.346031 4.807410 4.223299 3.209969 6 7 8 9 10 6 H 0.000000 7 H 2.482910 0.000000 8 H 4.273669 4.877197 0.000000 9 C 3.488671 2.215571 3.512782 0.000000 10 H 4.305314 2.517643 4.151213 1.122618 0.000000 11 H 3.882701 2.590459 4.242857 1.125362 1.799129 12 C 3.976935 3.510463 2.211914 1.524076 2.177967 13 H 4.923271 4.196035 2.487199 2.180131 2.289416 14 H 4.489008 4.197755 2.605761 2.170819 2.917308 15 O 3.328865 4.064665 4.086307 4.635485 4.914110 16 C 3.352882 2.570077 3.676893 2.710069 2.657227 17 C 3.794484 3.650366 2.547191 3.064624 3.196253 18 H 4.065614 2.550966 4.412885 2.667333 2.183796 19 H 4.758586 4.409725 2.458505 3.332950 3.297077 20 C 3.039518 2.954227 4.463659 3.882135 3.989912 21 O 3.330950 3.140022 5.620841 4.632788 4.687812 22 C 3.798482 4.428536 2.935080 4.287057 4.581855 23 O 4.610935 5.574093 3.095376 5.282003 5.641704 11 12 13 14 15 11 H 0.000000 12 C 2.177035 0.000000 13 H 2.890748 1.122288 0.000000 14 H 2.270253 1.125703 1.800655 0.000000 15 O 5.619222 4.649433 4.981504 5.614870 0.000000 16 C 3.777506 3.101561 3.279503 4.195858 2.368902 17 C 4.168924 2.714333 2.730202 3.782977 2.356191 18 H 3.654483 3.365384 3.365315 4.434465 3.358143 19 H 4.405928 2.660128 2.247111 3.666352 3.339161 20 C 4.836611 4.320001 4.659993 5.345195 1.408526 21 O 5.453711 5.323811 5.723920 6.306780 2.232760 22 C 5.330049 3.877057 4.045895 4.822129 1.406177 23 O 6.286046 4.611645 4.724816 5.424198 2.234238 16 17 18 19 20 16 C 0.000000 17 C 1.410642 0.000000 18 H 1.091858 2.237062 0.000000 19 H 2.239458 1.094126 2.704595 0.000000 20 C 1.493669 2.323639 2.260434 3.343434 0.000000 21 O 2.505072 3.531668 2.937307 4.527460 1.220249 22 C 2.340055 1.490563 3.357361 2.242228 2.276426 23 O 3.547163 2.504621 4.538550 2.913789 3.404118 21 22 23 21 O 0.000000 22 C 3.401936 0.000000 23 O 4.433066 1.220306 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 0.842226 -0.720063 1.420151 2 6 0 1.314890 -1.341207 0.266290 3 6 0 1.273187 1.353958 0.348220 4 6 0 0.822941 0.647798 1.453681 5 1 0 0.300955 -1.325729 2.165543 6 1 0 0.260113 1.161148 2.252115 7 1 0 1.103688 2.444143 0.300924 8 1 0 1.190720 -2.429249 0.129081 9 6 0 2.376408 0.817002 -0.499918 10 1 0 2.282750 1.207607 -1.548215 11 1 0 3.349294 1.216328 -0.099329 12 6 0 2.417900 -0.706405 -0.517761 13 1 0 2.396661 -1.078802 -1.576251 14 1 0 3.393992 -1.053378 -0.077236 15 8 0 -2.117733 -0.034082 0.252461 16 6 0 -0.280171 0.735224 -1.029424 17 6 0 -0.247579 -0.675041 -1.029465 18 1 0 0.121802 1.390649 -1.804659 19 1 0 0.174253 -1.313429 -1.811534 20 6 0 -1.484509 1.125141 -0.236593 21 8 0 -2.015400 2.186789 0.046367 22 6 0 -1.424152 -1.150458 -0.247524 23 8 0 -1.897003 -2.244579 0.014125 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2625043 0.8645453 0.6561179 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.5795443596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999743 -0.020460 0.002151 -0.009525 Ang= -2.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.495549534075E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-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 0.009903468 -0.029636510 -0.003758069 2 6 0.010482941 0.001131723 0.003767202 3 6 0.007563179 0.013644242 0.000080990 4 6 -0.020467099 0.018966645 -0.007049044 5 1 -0.002882160 0.000261315 0.002272810 6 1 -0.001284442 0.001615673 0.002621304 7 1 0.001530061 -0.000178850 0.000210815 8 1 -0.000667371 0.000554363 -0.000188709 9 6 -0.001015123 -0.001662514 -0.000590214 10 1 -0.000273290 0.000277775 0.000300555 11 1 -0.000185817 -0.000706294 -0.000002730 12 6 -0.000724374 -0.001255841 0.000441797 13 1 -0.000062277 0.000193892 0.000018398 14 1 -0.000173518 -0.000159365 -0.000100415 15 8 -0.000034042 0.000973277 -0.001819815 16 6 -0.007294437 -0.004695417 -0.000900465 17 6 0.003986021 -0.005273795 0.001995875 18 1 -0.000847743 0.000184461 -0.000121903 19 1 0.000719437 0.001519343 -0.000669087 20 6 0.001901437 0.002732741 0.002292157 21 8 -0.001025339 0.000487523 0.000209877 22 6 0.001401061 0.002082283 0.000470578 23 8 -0.000550576 -0.001056669 0.000518092 ------------------------------------------------------------------- Cartesian Forces: Max 0.029636510 RMS 0.005873941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027631271 RMS 0.002760023 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping 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 --- -0.06126 -0.00321 0.00223 0.00494 0.00840 Eigenvalues --- 0.01042 0.01078 0.01397 0.01565 0.01786 Eigenvalues --- 0.01852 0.02531 0.02583 0.02825 0.03079 Eigenvalues --- 0.03238 0.03300 0.03524 0.03562 0.03643 Eigenvalues --- 0.03786 0.03944 0.04022 0.04323 0.04518 Eigenvalues --- 0.04823 0.04975 0.05321 0.05859 0.06569 Eigenvalues --- 0.07173 0.07404 0.08558 0.09574 0.09725 Eigenvalues --- 0.11615 0.13639 0.15288 0.16682 0.19973 Eigenvalues --- 0.26201 0.26579 0.28326 0.28940 0.29508 Eigenvalues --- 0.30415 0.31817 0.31997 0.32281 0.32375 Eigenvalues --- 0.32496 0.32699 0.33776 0.34031 0.34367 Eigenvalues --- 0.35183 0.37396 0.38258 0.39835 0.47747 Eigenvalues --- 0.51143 1.10491 1.11373 Eigenvectors required to have negative eigenvalues: R10 R6 D32 D71 D79 1 0.60319 0.53700 0.15362 -0.14511 0.13430 D69 D5 A33 D80 D67 1 -0.13321 -0.13303 -0.12972 0.12346 0.11386 RFO step: Lambda0=1.946743518D-05 Lambda=-5.52916770D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.864 Iteration 1 RMS(Cart)= 0.07485927 RMS(Int)= 0.00244101 Iteration 2 RMS(Cart)= 0.00319024 RMS(Int)= 0.00089132 Iteration 3 RMS(Cart)= 0.00000501 RMS(Int)= 0.00089131 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63251 0.00606 0.00000 0.01728 0.01743 2.64994 R2 2.58591 0.02763 0.00000 0.09085 0.09172 2.67764 R3 2.08335 0.00043 0.00000 -0.00269 -0.00269 2.08066 R4 2.08563 -0.00077 0.00000 -0.00665 -0.00665 2.07898 R5 2.82471 -0.00042 0.00000 -0.01738 -0.01799 2.80671 R6 4.03715 0.00070 0.00000 0.13520 0.13480 4.17195 R7 2.62082 0.00872 0.00000 0.03681 0.03748 2.65830 R8 2.08682 -0.00071 0.00000 -0.00464 -0.00464 2.08218 R9 2.81864 0.00083 0.00000 0.00330 0.00337 2.82201 R10 4.09406 -0.00178 0.00000 -0.03650 -0.03623 4.05783 R11 2.08539 0.00037 0.00000 -0.00520 -0.00520 2.08019 R12 2.12144 -0.00010 0.00000 0.00291 0.00291 2.12435 R13 2.12663 -0.00014 0.00000 -0.00146 -0.00146 2.12516 R14 2.88009 0.00319 0.00000 -0.00164 -0.00232 2.87777 R15 2.12082 -0.00006 0.00000 0.00045 0.00045 2.12126 R16 2.12727 -0.00001 0.00000 0.00248 0.00248 2.12975 R17 2.66173 0.00149 0.00000 -0.00073 -0.00050 2.66122 R18 2.65729 0.00311 0.00000 0.00847 0.00889 2.66618 R19 2.66573 0.00363 0.00000 0.00301 0.00244 2.66817 R20 2.06331 -0.00030 0.00000 -0.00017 -0.00017 2.06314 R21 2.82263 -0.00308 0.00000 -0.01905 -0.01933 2.80330 R22 2.06760 0.00007 0.00000 -0.00423 -0.00423 2.06337 R23 2.81676 -0.00139 0.00000 -0.00002 0.00003 2.81678 R24 2.30594 0.00085 0.00000 0.00117 0.00117 2.30710 R25 2.30604 0.00080 0.00000 0.00071 0.00071 2.30675 A1 2.06097 -0.00209 0.00000 -0.00470 -0.00568 2.05529 A2 2.07333 0.00348 0.00000 0.10707 0.10776 2.18109 A3 2.12430 -0.00117 0.00000 -0.09876 -0.09867 2.02563 A4 2.09945 -0.00187 0.00000 -0.00707 -0.00700 2.09245 A5 2.08918 0.00071 0.00000 -0.00614 -0.00508 2.08409 A6 1.68624 0.00077 0.00000 -0.05812 -0.05889 1.62735 A7 2.02248 0.00110 0.00000 0.01300 0.01205 2.03453 A8 1.72108 0.00119 0.00000 0.00527 0.00589 1.72697 A9 1.66004 -0.00181 0.00000 0.05630 0.05493 1.71497 A10 2.07942 -0.00079 0.00000 -0.00893 -0.00916 2.07026 A11 2.10606 -0.00022 0.00000 -0.02062 -0.02034 2.08572 A12 1.69983 0.00070 0.00000 0.00911 0.00754 1.70736 A13 2.03149 0.00099 0.00000 0.01292 0.01187 2.04336 A14 1.71596 0.00157 0.00000 0.03652 0.03758 1.75354 A15 1.63677 -0.00220 0.00000 -0.00202 -0.00180 1.63496 A16 2.07700 -0.00489 0.00000 -0.01131 -0.01176 2.06525 A17 2.08279 0.00397 0.00000 0.09025 0.09035 2.17314 A18 2.10067 0.00103 0.00000 -0.08018 -0.07996 2.02072 A19 1.92199 -0.00105 0.00000 -0.01390 -0.01370 1.90829 A20 1.88523 -0.00125 0.00000 0.00503 0.00464 1.88987 A21 1.96777 0.00380 0.00000 0.02345 0.02366 1.99143 A22 1.85569 0.00065 0.00000 0.00001 0.00004 1.85573 A23 1.91679 -0.00204 0.00000 -0.01450 -0.01513 1.90165 A24 1.91274 -0.00028 0.00000 -0.00103 -0.00069 1.91205 A25 1.98042 0.00208 0.00000 0.00944 0.00870 1.98912 A26 1.91753 -0.00052 0.00000 0.01004 0.01016 1.92769 A27 1.87934 -0.00077 0.00000 -0.01544 -0.01508 1.86427 A28 1.92005 -0.00163 0.00000 -0.00720 -0.00752 1.91253 A29 1.90405 0.00039 0.00000 0.00432 0.00506 1.90910 A30 1.85795 0.00037 0.00000 -0.00206 -0.00214 1.85581 A31 1.88409 0.00099 0.00000 -0.00242 -0.00280 1.88129 A32 1.84312 0.00319 0.00000 0.04467 0.04241 1.88553 A33 1.58689 -0.00185 0.00000 -0.00373 -0.00261 1.58428 A34 1.73760 -0.00081 0.00000 -0.04335 -0.04205 1.69555 A35 2.20384 -0.00216 0.00000 -0.02390 -0.02285 2.18099 A36 1.85420 0.00221 0.00000 0.02574 0.02503 1.87923 A37 2.11415 -0.00027 0.00000 -0.00241 -0.00269 2.11146 A38 1.90564 0.00074 0.00000 -0.03544 -0.03790 1.86773 A39 1.54042 -0.00019 0.00000 -0.00677 -0.00586 1.53455 A40 1.73115 0.00074 0.00000 0.04064 0.04180 1.77295 A41 2.20463 -0.00121 0.00000 0.01086 0.01154 2.21617 A42 1.87613 -0.00114 0.00000 -0.02392 -0.02430 1.85183 A43 2.08656 0.00188 0.00000 0.01763 0.01739 2.10395 A44 1.90915 -0.00148 0.00000 -0.01135 -0.01254 1.89661 A45 2.02632 0.00077 0.00000 0.00321 0.00384 2.03015 A46 2.34759 0.00069 0.00000 0.00806 0.00863 2.35622 A47 1.89932 -0.00060 0.00000 0.00983 0.00913 1.90845 A48 2.03136 0.00042 0.00000 -0.00904 -0.00875 2.02261 A49 2.35225 0.00018 0.00000 -0.00132 -0.00114 2.35111 D1 -2.96128 -0.00014 0.00000 -0.00110 -0.00094 -2.96223 D2 0.59528 -0.00025 0.00000 -0.00357 -0.00366 0.59162 D3 -1.14577 0.00126 0.00000 -0.03339 -0.03181 -1.17758 D4 -0.05188 0.00072 0.00000 0.00202 0.00234 -0.04954 D5 -2.77850 0.00061 0.00000 -0.00044 -0.00038 -2.77888 D6 1.76363 0.00212 0.00000 -0.03026 -0.02853 1.73510 D7 -0.00211 0.00031 0.00000 0.02519 0.02533 0.02322 D8 2.91299 0.00101 0.00000 0.00846 0.00742 2.92041 D9 -2.90436 -0.00122 0.00000 -0.00729 -0.00550 -2.90986 D10 0.01073 -0.00052 0.00000 -0.02402 -0.02341 -0.01268 D11 -0.59024 -0.00162 0.00000 -0.03043 -0.03052 -0.62077 D12 -2.74767 -0.00060 0.00000 -0.03548 -0.03487 -2.78254 D13 1.51886 -0.00035 0.00000 -0.02977 -0.02925 1.48961 D14 2.94865 -0.00104 0.00000 -0.02840 -0.02893 2.91972 D15 0.79123 -0.00002 0.00000 -0.03345 -0.03328 0.75795 D16 -1.22543 0.00024 0.00000 -0.02775 -0.02765 -1.25308 D17 1.16579 -0.00166 0.00000 -0.06592 -0.06782 1.09797 D18 -0.99163 -0.00065 0.00000 -0.07097 -0.07216 -1.06380 D19 -3.00829 -0.00039 0.00000 -0.06527 -0.06654 -3.07484 D20 1.01941 0.00229 0.00000 0.12092 0.11871 1.13812 D21 -3.02833 0.00107 0.00000 0.12157 0.12069 -2.90764 D22 -0.93978 0.00299 0.00000 0.14063 0.14014 -0.79965 D23 -3.13308 0.00083 0.00000 0.10020 0.09886 -3.03422 D24 -0.89764 -0.00040 0.00000 0.10085 0.10085 -0.79679 D25 1.19091 0.00152 0.00000 0.11991 0.12029 1.31120 D26 -1.08793 0.00178 0.00000 0.12666 0.12562 -0.96231 D27 1.14752 0.00055 0.00000 0.12731 0.12760 1.27512 D28 -3.04712 0.00247 0.00000 0.14637 0.14704 -2.90007 D29 2.96369 0.00030 0.00000 0.03544 0.03488 2.99857 D30 0.05097 -0.00078 0.00000 0.02960 0.02929 0.08026 D31 -0.57445 0.00047 0.00000 -0.00927 -0.00919 -0.58364 D32 2.79602 -0.00061 0.00000 -0.01512 -0.01479 2.78123 D33 1.15119 -0.00175 0.00000 -0.01062 -0.01132 1.13987 D34 -1.76152 -0.00284 0.00000 -0.01647 -0.01692 -1.77844 D35 2.66849 0.00087 0.00000 -0.02338 -0.02370 2.64479 D36 -1.59507 0.00038 0.00000 -0.02801 -0.02841 -1.62348 D37 0.52104 0.00158 0.00000 -0.01096 -0.01052 0.51052 D38 -0.85924 0.00066 0.00000 -0.07142 -0.07155 -0.93079 D39 1.16039 0.00016 0.00000 -0.07605 -0.07626 1.08413 D40 -3.00669 0.00137 0.00000 -0.05901 -0.05837 -3.06506 D41 0.90745 0.00144 0.00000 -0.02911 -0.02778 0.87966 D42 2.92708 0.00095 0.00000 -0.03374 -0.03249 2.89458 D43 -1.24001 0.00216 0.00000 -0.01670 -0.01460 -1.25460 D44 -0.97484 -0.00334 0.00000 0.08290 0.08459 -0.89025 D45 3.07033 -0.00112 0.00000 0.09900 0.09944 -3.11342 D46 0.94439 -0.00036 0.00000 0.10759 0.10718 1.05157 D47 -3.08693 -0.00308 0.00000 0.08117 0.08249 -3.00444 D48 0.95824 -0.00086 0.00000 0.09728 0.09735 1.05558 D49 -1.16770 -0.00009 0.00000 0.10586 0.10508 -1.06262 D50 1.14754 -0.00389 0.00000 0.06289 0.06464 1.21218 D51 -1.09048 -0.00167 0.00000 0.07900 0.07950 -1.01098 D52 3.06677 -0.00090 0.00000 0.08758 0.08724 -3.12918 D53 0.04321 0.00012 0.00000 0.02927 0.02953 0.07274 D54 2.19926 -0.00029 0.00000 0.04376 0.04341 2.24267 D55 -2.05192 -0.00054 0.00000 0.03969 0.03947 -2.01245 D56 -2.10714 0.00029 0.00000 0.04140 0.04198 -2.06516 D57 0.04891 -0.00012 0.00000 0.05590 0.05586 0.10477 D58 2.08092 -0.00036 0.00000 0.05182 0.05192 2.13284 D59 2.14360 0.00084 0.00000 0.05035 0.05094 2.19454 D60 -1.98354 0.00044 0.00000 0.06485 0.06483 -1.91871 D61 0.04847 0.00019 0.00000 0.06078 0.06088 0.10935 D62 -0.05609 -0.00032 0.00000 -0.05742 -0.05601 -0.11210 D63 3.07081 -0.00083 0.00000 -0.06147 -0.05960 3.01121 D64 0.05781 0.00027 0.00000 0.01449 0.01348 0.07129 D65 -3.06305 0.00030 0.00000 0.03557 0.03391 -3.02914 D66 -0.02374 0.00033 0.00000 -0.11107 -0.11087 -0.13461 D67 -1.81207 0.00060 0.00000 -0.07818 -0.07732 -1.88939 D68 1.83807 0.00098 0.00000 -0.09088 -0.08998 1.74810 D69 1.77465 -0.00049 0.00000 -0.09037 -0.09102 1.68364 D70 -0.01368 -0.00022 0.00000 -0.05749 -0.05747 -0.07115 D71 -2.64672 0.00016 0.00000 -0.07018 -0.07012 -2.71685 D72 -1.85846 -0.00079 0.00000 -0.08950 -0.09039 -1.94886 D73 2.63639 -0.00052 0.00000 -0.05662 -0.05684 2.57955 D74 0.00335 -0.00015 0.00000 -0.06931 -0.06950 -0.06615 D75 -1.87822 -0.00347 0.00000 0.04106 0.04390 -1.83432 D76 1.28188 -0.00283 0.00000 0.04628 0.04858 1.33046 D77 0.03219 0.00030 0.00000 0.08054 0.08049 0.11269 D78 -3.09090 0.00094 0.00000 0.08576 0.08517 -3.00573 D79 2.71312 -0.00069 0.00000 0.07337 0.07369 2.78682 D80 -0.40997 -0.00004 0.00000 0.07859 0.07837 -0.33160 D81 1.94452 0.00073 0.00000 0.00748 0.00438 1.94889 D82 -1.22324 0.00069 0.00000 -0.01921 -0.02157 -1.24482 D83 -0.03781 -0.00003 0.00000 0.03694 0.03686 -0.00095 D84 3.07761 -0.00006 0.00000 0.01025 0.01091 3.08852 D85 -2.71151 0.00130 0.00000 0.02645 0.02611 -2.68541 D86 0.40391 0.00127 0.00000 -0.00023 0.00015 0.40407 Item Value Threshold Converged? Maximum Force 0.027631 0.000450 NO RMS Force 0.002760 0.000300 NO Maximum Displacement 0.318014 0.001800 NO RMS Displacement 0.074523 0.001200 NO Predicted change in Energy=-3.984500D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.086518 -2.532786 0.050000 2 6 0 -0.728270 -2.614300 0.389023 3 6 0 -1.846748 -0.123854 0.183723 4 6 0 -2.667688 -1.243754 -0.041470 5 1 0 -2.688384 -3.364132 -0.348629 6 1 0 -3.652486 -1.033747 -0.486229 7 1 0 -2.255222 0.879211 -0.018924 8 1 0 -0.199153 -3.575248 0.305741 9 6 0 -0.731288 -0.216558 1.172276 10 1 0 0.089813 0.491127 0.874438 11 1 0 -1.111716 0.141774 2.168054 12 6 0 -0.148397 -1.615368 1.322751 13 1 0 0.967377 -1.572344 1.207613 14 1 0 -0.344953 -1.992204 2.366553 15 8 0 -1.842593 -1.554980 -3.071798 16 6 0 -0.549873 -0.366657 -1.510417 17 6 0 -0.070900 -1.694864 -1.507407 18 1 0 0.030201 0.508251 -1.210412 19 1 0 0.942040 -2.027215 -1.271361 20 6 0 -1.594881 -0.267173 -2.558588 21 8 0 -2.234039 0.646115 -3.056480 22 6 0 -0.898729 -2.435123 -2.501658 23 8 0 -0.900785 -3.574834 -2.938825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402290 0.000000 3 C 2.424526 2.737784 0.000000 4 C 1.416944 2.413516 1.406710 0.000000 5 H 1.101038 2.224506 3.389860 2.142610 0.000000 6 H 2.233140 3.437332 2.130124 1.100790 2.525691 7 H 3.416861 3.834400 1.101842 2.162781 4.278118 8 H 2.171238 1.100146 3.826431 3.413222 2.582449 9 C 2.908791 2.522432 1.493346 2.505585 4.006320 10 H 3.815779 3.247856 2.146056 3.384156 4.906862 11 H 3.548191 3.302714 2.132697 3.036895 4.594665 12 C 2.493564 1.485249 2.531085 2.888948 3.507595 13 H 3.404231 2.151971 3.326526 3.857704 4.358553 14 H 2.948168 2.108212 3.242047 3.428389 3.840062 15 O 3.280430 3.786972 3.556200 3.156031 3.376987 16 C 3.080307 2.948152 2.147312 2.722544 3.861067 17 C 2.681482 2.207702 2.912324 3.015921 3.313676 18 H 3.913699 3.589400 2.422005 3.422653 4.809233 19 H 3.342717 2.427237 3.676601 3.893145 3.977281 20 C 3.489905 3.866320 2.757580 2.905255 3.958639 21 O 4.447179 4.976861 3.352875 3.584682 4.860141 22 C 2.816263 2.901241 3.667694 3.255933 2.949824 23 O 3.380074 3.467991 4.749149 4.117104 3.154207 6 7 8 9 10 6 H 0.000000 7 H 2.414566 0.000000 8 H 4.360269 4.916811 0.000000 9 C 3.457142 2.223070 3.509252 0.000000 10 H 4.263972 2.539270 4.116106 1.124158 0.000000 11 H 3.857794 2.575711 4.256434 1.124589 1.799767 12 C 3.986142 3.530117 2.208623 1.522851 2.166807 13 H 4.949982 4.230799 2.487125 2.173677 2.266945 14 H 4.471776 4.193406 2.602735 2.174505 2.929567 15 O 3.198837 3.926269 4.264990 4.586778 4.847012 16 C 3.334692 2.585528 3.703578 2.693006 2.613910 17 C 3.782543 3.689540 2.615301 3.130847 3.236908 18 H 4.057632 2.603922 4.361913 2.604307 2.085772 19 H 4.765823 4.498710 2.487163 3.471292 3.416547 20 C 3.019278 2.863589 4.593015 3.829843 3.898574 21 O 3.382325 3.046561 5.767599 4.569994 4.569073 22 C 3.689035 4.357620 3.109788 4.295097 4.575826 23 O 4.477075 5.495347 3.319562 5.311111 5.661651 11 12 13 14 15 11 H 0.000000 12 C 2.174872 0.000000 13 H 2.860643 1.122525 0.000000 14 H 2.276222 1.127015 1.800454 0.000000 15 O 5.556005 4.710202 5.119530 5.657716 0.000000 16 C 3.755704 3.122067 3.338176 4.208954 2.349712 17 C 4.238578 2.832334 2.909358 3.895007 2.367653 18 H 3.585012 3.310373 3.324759 4.380376 3.350976 19 H 4.555436 2.843957 2.520488 3.859015 3.349441 20 C 4.768839 4.355999 4.738450 5.366103 1.408259 21 O 5.367469 5.351810 5.775216 6.319704 2.235685 22 C 5.337787 3.982600 4.240923 4.919586 1.410882 23 O 6.319641 4.750433 4.969199 5.564234 2.232598 16 17 18 19 20 16 C 0.000000 17 C 1.411934 0.000000 18 H 1.091766 2.225341 0.000000 19 H 2.245085 1.091889 2.695135 0.000000 20 C 1.483442 2.337905 2.249389 3.345245 0.000000 21 O 2.500487 3.543865 2.924680 4.518940 1.220867 22 C 2.320088 1.490577 3.345695 2.251321 2.277690 23 O 3.529290 2.504386 4.530532 2.927722 3.401024 21 22 23 21 O 0.000000 22 C 3.403661 0.000000 23 O 4.428072 1.220680 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 0.897670 -0.881439 1.334236 2 6 0 1.454327 -1.349692 0.135366 3 6 0 1.164512 1.355762 0.438661 4 6 0 0.761863 0.519690 1.495869 5 1 0 0.371970 -1.506716 2.072445 6 1 0 0.168201 1.001514 2.287797 7 1 0 0.936576 2.431980 0.500760 8 1 0 1.422265 -2.423598 -0.101319 9 6 0 2.320329 0.954041 -0.417369 10 1 0 2.191375 1.390071 -1.445465 11 1 0 3.252364 1.417757 0.008047 12 6 0 2.510220 -0.552021 -0.539004 13 1 0 2.584002 -0.835576 -1.622615 14 1 0 3.491086 -0.844655 -0.067382 15 8 0 -2.098987 -0.049320 0.290759 16 6 0 -0.298661 0.729524 -1.002831 17 6 0 -0.268554 -0.680394 -1.071974 18 1 0 0.127965 1.401769 -1.749845 19 1 0 0.119309 -1.289660 -1.890863 20 6 0 -1.501236 1.116678 -0.225320 21 8 0 -2.061980 2.170755 0.029637 22 6 0 -1.415084 -1.159264 -0.248583 23 8 0 -1.891210 -2.253961 0.006371 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2601099 0.8567873 0.6489509 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4640562405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999670 -0.021518 0.000699 -0.013981 Ang= -2.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.467720199171E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-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 -0.002273900 0.024018943 -0.003910395 2 6 -0.021394594 -0.001791431 -0.005628704 3 6 -0.006424089 -0.017715622 0.007146056 4 6 0.021237930 0.005159429 0.001918443 5 1 0.005922334 -0.004138920 0.003229707 6 1 -0.001730109 -0.009409720 0.001702796 7 1 0.003040710 0.000773878 -0.001170063 8 1 0.000708688 -0.000310192 -0.001282390 9 6 0.000724725 0.002358238 -0.002290480 10 1 -0.000298139 0.001060553 0.001748349 11 1 -0.000772975 -0.000830744 0.000067442 12 6 0.000654768 0.001614342 -0.000772909 13 1 -0.000107154 -0.000387988 -0.001077933 14 1 0.000013030 0.000633179 0.000211807 15 8 0.002243021 -0.000927895 -0.002026788 16 6 0.007596919 -0.003552840 0.000302079 17 6 -0.005188955 0.004955235 -0.000294772 18 1 -0.000172048 0.001738842 -0.000497825 19 1 -0.001069606 0.000242547 0.002386715 20 6 -0.003049065 -0.001216652 -0.000223980 21 8 -0.000671926 -0.000308437 0.001158338 22 6 0.002005061 -0.001258162 -0.002013173 23 8 -0.000994627 -0.000706585 0.001317681 ------------------------------------------------------------------- Cartesian Forces: Max 0.024018943 RMS 0.005821171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017943383 RMS 0.002908886 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping 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 --- -0.06132 -0.00987 0.00224 0.00542 0.00846 Eigenvalues --- 0.01035 0.01143 0.01477 0.01578 0.01846 Eigenvalues --- 0.02366 0.02572 0.02693 0.03015 0.03112 Eigenvalues --- 0.03311 0.03507 0.03563 0.03653 0.03778 Eigenvalues --- 0.03887 0.03954 0.04100 0.04364 0.04563 Eigenvalues --- 0.04962 0.05168 0.05379 0.05924 0.06568 Eigenvalues --- 0.07171 0.07405 0.08585 0.09589 0.09753 Eigenvalues --- 0.11613 0.13623 0.15279 0.16717 0.20047 Eigenvalues --- 0.26211 0.26582 0.28439 0.28943 0.29865 Eigenvalues --- 0.30415 0.31816 0.31980 0.32280 0.32375 Eigenvalues --- 0.32497 0.32704 0.33767 0.34016 0.34366 Eigenvalues --- 0.35203 0.37401 0.38730 0.40166 0.48247 Eigenvalues --- 0.52395 1.10489 1.11374 Eigenvectors required to have negative eigenvalues: R10 R6 D32 D71 D79 1 0.60214 0.54055 0.14989 -0.14755 0.14142 D5 A33 D69 D80 D67 1 -0.13405 -0.13399 -0.13363 0.13092 0.11162 RFO step: Lambda0=4.085703359D-05 Lambda=-1.22885120D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.563 Iteration 1 RMS(Cart)= 0.05431219 RMS(Int)= 0.00294643 Iteration 2 RMS(Cart)= 0.00283084 RMS(Int)= 0.00077853 Iteration 3 RMS(Cart)= 0.00000794 RMS(Int)= 0.00077849 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00077849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64994 -0.01649 0.00000 -0.02542 -0.02542 2.62453 R2 2.67764 -0.01794 0.00000 -0.00527 -0.00525 2.67238 R3 2.08066 -0.00128 0.00000 0.00049 0.00049 2.08115 R4 2.07898 0.00071 0.00000 0.00132 0.00132 2.08030 R5 2.80671 0.00016 0.00000 0.01938 0.01879 2.82550 R6 4.17195 -0.00326 0.00000 -0.01809 -0.01733 4.15462 R7 2.65830 -0.01124 0.00000 -0.02007 -0.02011 2.63819 R8 2.08218 -0.00021 0.00000 0.00156 0.00156 2.08374 R9 2.82201 -0.00412 0.00000 -0.01949 -0.01910 2.80291 R10 4.05783 0.00193 0.00000 -0.00133 -0.00194 4.05590 R11 2.08019 -0.00094 0.00000 0.00085 0.00085 2.08104 R12 2.12435 -0.00001 0.00000 -0.00026 -0.00026 2.12410 R13 2.12516 0.00006 0.00000 0.00032 0.00032 2.12548 R14 2.87777 -0.00454 0.00000 -0.00234 -0.00246 2.87531 R15 2.12126 -0.00001 0.00000 -0.00086 -0.00086 2.12041 R16 2.12975 -0.00002 0.00000 0.00106 0.00106 2.13080 R17 2.66122 0.00016 0.00000 0.00434 0.00447 2.66569 R18 2.66618 -0.00200 0.00000 -0.00082 -0.00070 2.66548 R19 2.66817 -0.00546 0.00000 -0.00984 -0.00988 2.65828 R20 2.06314 0.00117 0.00000 0.00173 0.00173 2.06486 R21 2.80330 0.00288 0.00000 0.00407 0.00401 2.80731 R22 2.06337 -0.00055 0.00000 -0.00051 -0.00051 2.06286 R23 2.81678 0.00070 0.00000 -0.00178 -0.00182 2.81497 R24 2.30710 -0.00035 0.00000 -0.00040 -0.00040 2.30670 R25 2.30675 0.00019 0.00000 0.00014 0.00014 2.30689 A1 2.05529 0.00234 0.00000 -0.00721 -0.00726 2.04803 A2 2.18109 -0.00859 0.00000 -0.10767 -0.10861 2.07248 A3 2.02563 0.00652 0.00000 0.12113 0.12170 2.14733 A4 2.09245 0.00143 0.00000 0.02068 0.02040 2.11286 A5 2.08409 -0.00039 0.00000 -0.00937 -0.00877 2.07532 A6 1.62735 0.00031 0.00000 -0.00497 -0.00551 1.62185 A7 2.03453 -0.00106 0.00000 -0.01221 -0.01223 2.02230 A8 1.72697 -0.00148 0.00000 -0.00606 -0.00578 1.72119 A9 1.71497 0.00125 0.00000 0.01391 0.01361 1.72858 A10 2.07026 0.00164 0.00000 -0.00650 -0.00643 2.06383 A11 2.08572 0.00116 0.00000 0.02368 0.02362 2.10934 A12 1.70736 -0.00164 0.00000 0.01083 0.01098 1.71834 A13 2.04336 -0.00245 0.00000 -0.01421 -0.01441 2.02894 A14 1.75354 -0.00151 0.00000 -0.00087 -0.00032 1.75323 A15 1.63496 0.00233 0.00000 -0.01633 -0.01673 1.61823 A16 2.06525 0.00265 0.00000 0.00359 0.00337 2.06862 A17 2.17314 -0.01068 0.00000 -0.16420 -0.16531 2.00783 A18 2.02072 0.00832 0.00000 0.16765 0.16854 2.18925 A19 1.90829 0.00155 0.00000 0.01322 0.01303 1.92132 A20 1.88987 0.00128 0.00000 0.00671 0.00670 1.89657 A21 1.99143 -0.00450 0.00000 -0.03005 -0.02962 1.96181 A22 1.85573 -0.00093 0.00000 -0.00675 -0.00678 1.84895 A23 1.90165 0.00230 0.00000 0.00566 0.00562 1.90727 A24 1.91205 0.00051 0.00000 0.01264 0.01251 1.92456 A25 1.98912 -0.00060 0.00000 0.01651 0.01569 2.00481 A26 1.92769 -0.00019 0.00000 -0.00723 -0.00700 1.92070 A27 1.86427 0.00039 0.00000 -0.00666 -0.00644 1.85782 A28 1.91253 0.00126 0.00000 0.00522 0.00501 1.91754 A29 1.90910 -0.00102 0.00000 -0.01269 -0.01193 1.89717 A30 1.85581 0.00015 0.00000 0.00355 0.00342 1.85922 A31 1.88129 -0.00115 0.00000 -0.00075 -0.00078 1.88050 A32 1.88553 -0.00223 0.00000 0.00362 0.00248 1.88802 A33 1.58428 -0.00008 0.00000 -0.00750 -0.00718 1.57709 A34 1.69555 0.00119 0.00000 -0.00591 -0.00537 1.69018 A35 2.18099 0.00249 0.00000 0.01266 0.01283 2.19381 A36 1.87923 -0.00161 0.00000 -0.00718 -0.00722 1.87200 A37 2.11146 -0.00031 0.00000 -0.00064 -0.00069 2.11077 A38 1.86773 -0.00109 0.00000 -0.01426 -0.01458 1.85315 A39 1.53455 0.00049 0.00000 -0.00403 -0.00388 1.53067 A40 1.77295 -0.00084 0.00000 0.01465 0.01490 1.78785 A41 2.21617 0.00021 0.00000 0.00093 0.00109 2.21726 A42 1.85183 0.00204 0.00000 0.00969 0.00946 1.86130 A43 2.10395 -0.00173 0.00000 -0.00864 -0.00859 2.09536 A44 1.89661 0.00087 0.00000 0.00103 0.00082 1.89743 A45 2.03015 -0.00022 0.00000 0.00061 0.00071 2.03087 A46 2.35622 -0.00065 0.00000 -0.00171 -0.00161 2.35461 A47 1.90845 0.00007 0.00000 -0.00451 -0.00469 1.90376 A48 2.02261 0.00022 0.00000 0.00254 0.00263 2.02524 A49 2.35111 -0.00025 0.00000 0.00208 0.00218 2.35329 D1 -2.96223 -0.00058 0.00000 -0.01092 -0.01042 -2.97265 D2 0.59162 -0.00028 0.00000 -0.00558 -0.00583 0.58580 D3 -1.17758 -0.00185 0.00000 -0.01720 -0.01689 -1.19447 D4 -0.04954 0.00185 0.00000 0.03891 0.03694 -0.01260 D5 -2.77888 0.00215 0.00000 0.04425 0.04154 -2.73734 D6 1.73510 0.00058 0.00000 0.03263 0.03047 1.76558 D7 0.02322 -0.00038 0.00000 0.00571 0.00622 0.02944 D8 2.92041 0.00232 0.00000 0.06530 0.06176 2.98217 D9 -2.90986 -0.00064 0.00000 -0.01107 -0.01232 -2.92219 D10 -0.01268 0.00206 0.00000 0.04852 0.04322 0.03054 D11 -0.62077 0.00115 0.00000 -0.01829 -0.01855 -0.63932 D12 -2.78254 0.00008 0.00000 -0.03186 -0.03147 -2.81401 D13 1.48961 -0.00022 0.00000 -0.02868 -0.02845 1.46116 D14 2.91972 0.00087 0.00000 -0.02073 -0.02173 2.89799 D15 0.75795 -0.00021 0.00000 -0.03430 -0.03465 0.72330 D16 -1.25308 -0.00050 0.00000 -0.03112 -0.03163 -1.28472 D17 1.09797 0.00217 0.00000 -0.01805 -0.01908 1.07889 D18 -1.06380 0.00110 0.00000 -0.03162 -0.03200 -1.09580 D19 -3.07484 0.00080 0.00000 -0.02844 -0.02898 -3.10381 D20 1.13812 -0.00168 0.00000 0.05601 0.05592 1.19403 D21 -2.90764 -0.00149 0.00000 0.05276 0.05301 -2.85462 D22 -0.79965 -0.00322 0.00000 0.04421 0.04454 -0.75511 D23 -3.03422 -0.00038 0.00000 0.07515 0.07472 -2.95950 D24 -0.79679 -0.00018 0.00000 0.07190 0.07182 -0.72497 D25 1.31120 -0.00191 0.00000 0.06335 0.06334 1.37454 D26 -0.96231 -0.00153 0.00000 0.06449 0.06398 -0.89833 D27 1.27512 -0.00134 0.00000 0.06125 0.06108 1.33620 D28 -2.90007 -0.00307 0.00000 0.05270 0.05260 -2.84747 D29 2.99857 -0.00096 0.00000 -0.01533 -0.01487 2.98370 D30 0.08026 -0.00085 0.00000 -0.02557 -0.02784 0.05242 D31 -0.58364 -0.00070 0.00000 -0.01160 -0.01160 -0.59525 D32 2.78123 -0.00058 0.00000 -0.02184 -0.02457 2.75666 D33 1.13987 0.00132 0.00000 -0.01893 -0.01918 1.12070 D34 -1.77844 0.00144 0.00000 -0.02917 -0.03214 -1.81058 D35 2.64479 -0.00044 0.00000 -0.01723 -0.01721 2.62757 D36 -1.62348 -0.00002 0.00000 -0.01452 -0.01451 -1.63800 D37 0.51052 -0.00146 0.00000 -0.01354 -0.01348 0.49704 D38 -0.93079 0.00082 0.00000 -0.01183 -0.01227 -0.94306 D39 1.08413 0.00124 0.00000 -0.00913 -0.00958 1.07455 D40 -3.06506 -0.00020 0.00000 -0.00815 -0.00854 -3.07360 D41 0.87966 -0.00011 0.00000 -0.02438 -0.02404 0.85562 D42 2.89458 0.00031 0.00000 -0.02168 -0.02135 2.87323 D43 -1.25460 -0.00112 0.00000 -0.02070 -0.02031 -1.27492 D44 -0.89025 0.00203 0.00000 0.05688 0.05706 -0.83320 D45 -3.11342 -0.00005 0.00000 0.04533 0.04550 -3.06792 D46 1.05157 0.00017 0.00000 0.04769 0.04774 1.09930 D47 -3.00444 0.00120 0.00000 0.06072 0.06061 -2.94383 D48 1.05558 -0.00088 0.00000 0.04917 0.04905 1.10464 D49 -1.06262 -0.00065 0.00000 0.05153 0.05129 -1.01133 D50 1.21218 0.00342 0.00000 0.07953 0.07949 1.29167 D51 -1.01098 0.00135 0.00000 0.06798 0.06793 -0.94305 D52 -3.12918 0.00157 0.00000 0.07034 0.07017 -3.05901 D53 0.07274 -0.00020 0.00000 0.02615 0.02623 0.09897 D54 2.24267 0.00010 0.00000 0.03282 0.03265 2.27532 D55 -2.01245 0.00042 0.00000 0.03283 0.03276 -1.97968 D56 -2.06516 -0.00082 0.00000 0.02557 0.02564 -2.03951 D57 0.10477 -0.00052 0.00000 0.03224 0.03206 0.13684 D58 2.13284 -0.00020 0.00000 0.03225 0.03218 2.16502 D59 2.19454 -0.00127 0.00000 0.02346 0.02355 2.21809 D60 -1.91871 -0.00098 0.00000 0.03012 0.02997 -1.88874 D61 0.10935 -0.00066 0.00000 0.03013 0.03009 0.13944 D62 -0.11210 0.00171 0.00000 -0.00280 -0.00261 -0.11471 D63 3.01121 0.00172 0.00000 -0.00614 -0.00591 3.00530 D64 0.07129 -0.00116 0.00000 -0.01937 -0.01934 0.05195 D65 -3.02914 -0.00191 0.00000 -0.02177 -0.02174 -3.05088 D66 -0.13461 0.00120 0.00000 -0.05781 -0.05750 -0.19210 D67 -1.88939 0.00134 0.00000 -0.04112 -0.04088 -1.93027 D68 1.74810 0.00067 0.00000 -0.04311 -0.04287 1.70523 D69 1.68364 0.00058 0.00000 -0.05833 -0.05841 1.62523 D70 -0.07115 0.00072 0.00000 -0.04165 -0.04180 -0.11294 D71 -2.71685 0.00005 0.00000 -0.04364 -0.04378 -2.76063 D72 -1.94886 0.00144 0.00000 -0.04964 -0.04946 -1.99832 D73 2.57955 0.00158 0.00000 -0.03295 -0.03285 2.54670 D74 -0.06615 0.00091 0.00000 -0.03494 -0.03484 -0.10099 D75 -1.83432 0.00075 0.00000 0.02473 0.02540 -1.80892 D76 1.33046 0.00072 0.00000 0.02892 0.02953 1.35999 D77 0.11269 -0.00162 0.00000 0.02445 0.02415 0.13684 D78 -3.00573 -0.00165 0.00000 0.02863 0.02829 -2.97744 D79 2.78682 0.00017 0.00000 0.03732 0.03728 2.82409 D80 -0.33160 0.00014 0.00000 0.04151 0.04141 -0.29018 D81 1.94889 -0.00066 0.00000 0.02796 0.02782 1.97671 D82 -1.24482 0.00031 0.00000 0.03095 0.03082 -1.21399 D83 -0.00095 0.00017 0.00000 0.03456 0.03461 0.03366 D84 3.08852 0.00114 0.00000 0.03755 0.03762 3.12614 D85 -2.68541 -0.00102 0.00000 0.02990 0.02996 -2.65545 D86 0.40407 -0.00005 0.00000 0.03289 0.03297 0.43703 Item Value Threshold Converged? Maximum Force 0.017943 0.000450 NO RMS Force 0.002909 0.000300 NO Maximum Displacement 0.365844 0.001800 NO RMS Displacement 0.054570 0.001200 NO Predicted change in Energy=-5.620156D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.077118 -2.537211 0.045927 2 6 0 -0.731547 -2.607340 0.382675 3 6 0 -1.847660 -0.136373 0.178907 4 6 0 -2.658806 -1.251148 -0.040923 5 1 0 -2.583580 -3.450105 -0.304750 6 1 0 -3.676678 -1.227344 -0.460561 7 1 0 -2.262997 0.862002 -0.036998 8 1 0 -0.177758 -3.556305 0.314520 9 6 0 -0.735375 -0.186272 1.158868 10 1 0 0.086581 0.513573 0.845764 11 1 0 -1.109009 0.198796 2.147402 12 6 0 -0.167050 -1.588455 1.320129 13 1 0 0.950943 -1.559573 1.229024 14 1 0 -0.394584 -1.953080 2.362577 15 8 0 -1.850623 -1.489858 -3.084549 16 6 0 -0.522052 -0.376291 -1.491948 17 6 0 -0.092478 -1.715450 -1.522490 18 1 0 0.071374 0.476046 -1.152367 19 1 0 0.911000 -2.089116 -1.310279 20 6 0 -1.547261 -0.217950 -2.555325 21 8 0 -2.130703 0.730419 -3.055510 22 6 0 -0.956608 -2.418280 -2.511563 23 8 0 -1.021202 -3.559348 -2.940555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388841 0.000000 3 C 2.415441 2.718990 0.000000 4 C 1.414164 2.394372 1.396068 0.000000 5 H 1.101297 2.147751 3.428749 2.216005 0.000000 6 H 2.128585 3.359945 2.223610 1.101238 2.481897 7 H 3.405301 3.815468 1.102666 2.149903 4.332289 8 H 2.172156 1.100846 3.808266 3.405244 2.486514 9 C 2.926743 2.542452 1.483237 2.504605 4.026245 10 H 3.824737 3.259430 2.146722 3.381953 4.915709 11 H 3.583178 3.336336 2.129065 3.048438 4.637014 12 C 2.484368 1.495193 2.497074 2.859211 3.456239 13 H 3.394798 2.155202 3.310653 3.839034 4.291787 14 H 2.922156 2.112253 3.190653 3.375829 3.761306 15 O 3.308796 3.810871 3.532998 3.158133 3.479522 16 C 3.074551 2.921588 2.146288 2.727007 3.886859 17 C 2.659703 2.198529 2.910138 2.999443 3.270704 18 H 3.889941 3.536708 2.414548 3.416488 4.814759 19 H 3.311938 2.415079 3.693384 3.880331 3.882714 20 C 3.525087 3.873812 2.751894 2.936878 4.072576 21 O 4.505463 4.991933 3.360491 3.645990 5.024795 22 C 2.794717 2.909125 3.638640 3.219276 2.929458 23 O 3.328483 3.469016 4.704342 4.051839 3.066011 6 7 8 9 10 6 H 0.000000 7 H 2.557980 0.000000 8 H 4.274020 4.898287 0.000000 9 C 3.515344 2.205131 3.518662 0.000000 10 H 4.347343 2.534006 4.112906 1.124023 0.000000 11 H 3.927884 2.557955 4.281059 1.124758 1.795211 12 C 3.952056 3.498504 2.209930 1.521551 2.169764 13 H 4.937606 4.218560 2.469255 2.175901 2.278584 14 H 4.389641 4.144106 2.609957 2.164871 2.935408 15 O 3.207601 3.871545 4.315362 4.577085 4.818076 16 C 3.426327 2.584789 3.673466 2.666166 2.574332 17 C 3.769938 3.682539 2.602042 3.152996 3.257182 18 H 4.174688 2.615778 4.298102 2.536004 1.998541 19 H 4.744624 4.517144 2.444996 3.525344 3.478818 20 C 3.152988 2.832056 4.610441 3.802025 3.843432 21 O 3.599533 3.024274 5.791986 4.533018 4.492584 22 C 3.608839 4.311655 3.144591 4.301496 4.577734 23 O 4.317426 5.433325 3.362576 5.316447 5.670280 11 12 13 14 15 11 H 0.000000 12 C 2.183103 0.000000 13 H 2.859840 1.122071 0.000000 14 H 2.277559 1.127573 1.802840 0.000000 15 O 5.547510 4.716495 5.143982 5.657368 0.000000 16 C 3.730967 3.082717 3.312636 4.166518 2.354042 17 C 4.262134 2.846431 2.946839 3.904034 2.362624 18 H 3.515487 3.229899 3.253984 4.297976 3.360384 19 H 4.611999 2.886502 2.594238 3.900374 3.336721 20 C 4.741454 4.336175 4.728877 5.340890 1.410623 21 O 5.328863 5.327225 5.753072 6.290544 2.238062 22 C 5.345865 3.999234 4.285805 4.928440 1.410511 23 O 6.326031 4.771521 5.027310 5.576374 2.234158 16 17 18 19 20 16 C 0.000000 17 C 1.406703 0.000000 18 H 1.092679 2.228564 0.000000 19 H 2.240627 1.091617 2.703695 0.000000 20 C 1.485563 2.329302 2.251644 3.330833 0.000000 21 O 2.501458 3.533665 2.921609 4.499729 1.220653 22 C 2.323397 1.489616 3.358763 2.244859 2.278649 23 O 3.532629 2.504674 4.547059 2.924515 3.404421 21 22 23 21 O 0.000000 22 C 3.404216 0.000000 23 O 4.432416 1.220755 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 0.912518 -0.970165 1.271162 2 6 0 1.464728 -1.348937 0.054415 3 6 0 1.149969 1.311980 0.516320 4 6 0 0.767500 0.415156 1.515534 5 1 0 0.457127 -1.743313 1.909689 6 1 0 0.186371 0.671432 2.415166 7 1 0 0.896991 2.377312 0.646479 8 1 0 1.461938 -2.401695 -0.267383 9 6 0 2.298343 1.014448 -0.374020 10 1 0 2.145371 1.499455 -1.376415 11 1 0 3.222169 1.486995 0.059946 12 6 0 2.511202 -0.479833 -0.566192 13 1 0 2.606849 -0.713892 -1.659404 14 1 0 3.490931 -0.769727 -0.089208 15 8 0 -2.106410 -0.039215 0.287530 16 6 0 -0.285166 0.750689 -0.977633 17 6 0 -0.282516 -0.652018 -1.083555 18 1 0 0.171920 1.444524 -1.687289 19 1 0 0.081766 -1.247377 -1.922885 20 6 0 -1.498304 1.132399 -0.209849 21 8 0 -2.060730 2.185248 0.045454 22 6 0 -1.420352 -1.144410 -0.257823 23 8 0 -1.886480 -2.243478 -0.002839 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2625252 0.8591891 0.6494392 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7859861515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999815 -0.019150 -0.001181 -0.001478 Ang= -2.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.465652023011E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-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 0.003421907 0.010514340 -0.000129591 2 6 -0.000600461 0.004546892 0.006021913 3 6 -0.018258928 -0.004598126 0.000040781 4 6 0.006978233 -0.017236828 -0.000184798 5 1 -0.004199522 0.003783903 -0.000066079 6 1 0.000694242 0.009208216 0.001037208 7 1 0.001872214 0.001324106 -0.001761329 8 1 0.000015195 -0.000147511 -0.001137346 9 6 0.004256540 -0.003205754 0.000483526 10 1 -0.000246220 0.001240457 0.002081832 11 1 -0.000658773 -0.001727489 0.000383064 12 6 0.003138838 -0.003632035 0.000060256 13 1 -0.000153223 0.000108063 -0.000995550 14 1 0.000570072 -0.000191641 -0.000219562 15 8 0.002255174 0.000273164 -0.001431609 16 6 0.005570899 -0.001076446 -0.005575816 17 6 -0.000356579 0.002352397 0.001779560 18 1 0.000364217 0.000943466 -0.002329432 19 1 -0.000343202 0.000091062 0.003071794 20 6 -0.003729697 -0.001333185 0.000053311 21 8 -0.000727109 -0.000784400 0.001185356 22 6 0.000976034 -0.000362748 -0.003618085 23 8 -0.000839850 -0.000089904 0.001250595 ------------------------------------------------------------------- Cartesian Forces: Max 0.018258928 RMS 0.004171271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010850045 RMS 0.002047252 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping 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 --- -0.06109 -0.00529 0.00225 0.00621 0.00862 Eigenvalues --- 0.01041 0.01181 0.01458 0.01567 0.01842 Eigenvalues --- 0.02513 0.02643 0.02838 0.03086 0.03265 Eigenvalues --- 0.03323 0.03546 0.03565 0.03652 0.03787 Eigenvalues --- 0.03935 0.04025 0.04442 0.04522 0.04793 Eigenvalues --- 0.04972 0.05319 0.05817 0.06550 0.07173 Eigenvalues --- 0.07391 0.08446 0.09081 0.09581 0.10170 Eigenvalues --- 0.11615 0.13614 0.15277 0.16824 0.20030 Eigenvalues --- 0.26341 0.27033 0.28442 0.29062 0.30006 Eigenvalues --- 0.30626 0.31841 0.31986 0.32281 0.32375 Eigenvalues --- 0.32505 0.32853 0.33765 0.34013 0.34436 Eigenvalues --- 0.35193 0.37469 0.38737 0.40187 0.48242 Eigenvalues --- 0.52437 1.10490 1.11376 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D32 D79 1 0.60006 0.54032 -0.15366 0.15241 0.14611 D69 D80 A33 D5 D67 1 -0.13875 0.13625 -0.13623 -0.12707 0.10861 RFO step: Lambda0=1.277395986D-04 Lambda=-6.32528562D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09934285 RMS(Int)= 0.00348529 Iteration 2 RMS(Cart)= 0.00472019 RMS(Int)= 0.00124406 Iteration 3 RMS(Cart)= 0.00000617 RMS(Int)= 0.00124405 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00124405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62453 0.00183 0.00000 0.00857 0.00873 2.63326 R2 2.67238 -0.01085 0.00000 -0.01648 -0.01660 2.65578 R3 2.08115 -0.00118 0.00000 -0.00063 -0.00063 2.08052 R4 2.08030 0.00021 0.00000 0.00148 0.00148 2.08178 R5 2.82550 -0.00419 0.00000 -0.00588 -0.00610 2.81940 R6 4.15462 0.00071 0.00000 -0.03334 -0.03358 4.12104 R7 2.63819 -0.00857 0.00000 0.00248 0.00222 2.64041 R8 2.08374 0.00084 0.00000 -0.00057 -0.00057 2.08317 R9 2.80291 0.00602 0.00000 0.00801 0.00844 2.81135 R10 4.05590 0.00542 0.00000 0.00551 0.00567 4.06157 R11 2.08104 -0.00084 0.00000 -0.00117 -0.00117 2.07987 R12 2.12410 0.00001 0.00000 -0.00143 -0.00143 2.12267 R13 2.12548 -0.00004 0.00000 0.00133 0.00133 2.12681 R14 2.87531 -0.00118 0.00000 0.00059 0.00084 2.87616 R15 2.12041 -0.00007 0.00000 0.00083 0.00083 2.12124 R16 2.13080 -0.00026 0.00000 -0.00214 -0.00214 2.12867 R17 2.66569 -0.00091 0.00000 -0.00522 -0.00444 2.66125 R18 2.66548 -0.00097 0.00000 -0.00351 -0.00270 2.66278 R19 2.65828 -0.00172 0.00000 0.00680 0.00570 2.66399 R20 2.06486 0.00021 0.00000 0.00090 0.00090 2.06576 R21 2.80731 0.00191 0.00000 0.00502 0.00471 2.81202 R22 2.06286 0.00025 0.00000 0.00065 0.00065 2.06350 R23 2.81497 0.00184 0.00000 -0.00005 -0.00031 2.81466 R24 2.30670 -0.00075 0.00000 -0.00013 -0.00013 2.30657 R25 2.30689 -0.00031 0.00000 -0.00013 -0.00013 2.30676 A1 2.04803 0.00186 0.00000 0.01147 0.01108 2.05911 A2 2.07248 0.00471 0.00000 0.01580 0.01597 2.08845 A3 2.14733 -0.00650 0.00000 -0.02918 -0.02919 2.11814 A4 2.11286 0.00116 0.00000 -0.01346 -0.01396 2.09889 A5 2.07532 0.00042 0.00000 0.00627 0.00733 2.08265 A6 1.62185 -0.00178 0.00000 0.04418 0.04323 1.66507 A7 2.02230 -0.00139 0.00000 0.00946 0.00919 2.03149 A8 1.72119 -0.00122 0.00000 -0.00754 -0.00499 1.71620 A9 1.72858 0.00270 0.00000 -0.04445 -0.04653 1.68205 A10 2.06383 0.00056 0.00000 0.01844 0.01755 2.08138 A11 2.10934 -0.00101 0.00000 -0.01461 -0.01389 2.09545 A12 1.71834 0.00019 0.00000 -0.02977 -0.03067 1.68768 A13 2.02894 0.00056 0.00000 0.00580 0.00601 2.03495 A14 1.75323 -0.00080 0.00000 -0.03109 -0.02886 1.72436 A15 1.61823 0.00028 0.00000 0.03760 0.03587 1.65410 A16 2.06862 0.00134 0.00000 -0.00206 -0.00291 2.06571 A17 2.00783 0.00873 0.00000 0.05441 0.05460 2.06242 A18 2.18925 -0.01004 0.00000 -0.05355 -0.05308 2.13618 A19 1.92132 0.00040 0.00000 -0.00282 -0.00284 1.91848 A20 1.89657 -0.00003 0.00000 -0.01239 -0.01215 1.88442 A21 1.96181 0.00036 0.00000 0.01752 0.01700 1.97881 A22 1.84895 -0.00013 0.00000 0.00581 0.00574 1.85468 A23 1.90727 0.00031 0.00000 0.00522 0.00440 1.91167 A24 1.92456 -0.00094 0.00000 -0.01422 -0.01307 1.91149 A25 2.00481 -0.00270 0.00000 -0.01149 -0.01295 1.99186 A26 1.92070 0.00080 0.00000 -0.00121 -0.00071 1.91998 A27 1.85782 0.00048 0.00000 0.01211 0.01247 1.87030 A28 1.91754 0.00135 0.00000 -0.00129 -0.00187 1.91567 A29 1.89717 0.00045 0.00000 0.00416 0.00562 1.90279 A30 1.85922 -0.00028 0.00000 -0.00108 -0.00130 1.85792 A31 1.88050 -0.00014 0.00000 0.00209 0.00191 1.88241 A32 1.88802 -0.00247 0.00000 0.00731 0.00222 1.89024 A33 1.57709 0.00154 0.00000 -0.01928 -0.01788 1.55921 A34 1.69018 -0.00040 0.00000 0.02886 0.03213 1.72231 A35 2.19381 0.00034 0.00000 -0.00031 0.00073 2.19455 A36 1.87200 0.00046 0.00000 -0.00006 -0.00118 1.87082 A37 2.11077 -0.00027 0.00000 -0.00616 -0.00593 2.10483 A38 1.85315 0.00062 0.00000 0.01887 0.01397 1.86711 A39 1.53067 -0.00130 0.00000 0.02004 0.02242 1.55309 A40 1.78785 0.00083 0.00000 -0.04334 -0.04118 1.74667 A41 2.21726 0.00106 0.00000 -0.01085 -0.01067 2.20659 A42 1.86130 -0.00078 0.00000 0.00066 0.00060 1.86190 A43 2.09536 -0.00025 0.00000 0.00999 0.01017 2.10553 A44 1.89743 0.00002 0.00000 0.00548 0.00416 1.90160 A45 2.03087 -0.00015 0.00000 -0.00291 -0.00223 2.02864 A46 2.35461 0.00012 0.00000 -0.00246 -0.00182 2.35279 A47 1.90376 0.00073 0.00000 0.00345 0.00218 1.90595 A48 2.02524 -0.00018 0.00000 -0.00035 0.00026 2.02549 A49 2.35329 -0.00052 0.00000 -0.00243 -0.00188 2.35141 D1 -2.97265 0.00095 0.00000 0.01070 0.01170 -2.96095 D2 0.58580 0.00077 0.00000 0.00220 0.00245 0.58824 D3 -1.19447 -0.00140 0.00000 0.02705 0.02988 -1.16459 D4 -0.01260 0.00066 0.00000 -0.00369 -0.00379 -0.01639 D5 -2.73734 0.00048 0.00000 -0.01219 -0.01305 -2.75039 D6 1.76558 -0.00169 0.00000 0.01266 0.01439 1.77997 D7 0.02944 0.00059 0.00000 -0.01736 -0.01725 0.01219 D8 2.98217 -0.00040 0.00000 -0.02976 -0.03080 2.95137 D9 -2.92219 -0.00042 0.00000 -0.00761 -0.00666 -2.92884 D10 0.03054 -0.00140 0.00000 -0.02001 -0.02020 0.01034 D11 -0.63932 0.00139 0.00000 0.04314 0.04259 -0.59672 D12 -2.81401 0.00099 0.00000 0.05462 0.05538 -2.75863 D13 1.46116 0.00065 0.00000 0.04994 0.05047 1.51164 D14 2.89799 0.00065 0.00000 0.04042 0.03911 2.93710 D15 0.72330 0.00025 0.00000 0.05190 0.05189 0.77519 D16 -1.28472 -0.00009 0.00000 0.04722 0.04699 -1.23772 D17 1.07889 0.00099 0.00000 0.07039 0.06743 1.14633 D18 -1.09580 0.00058 0.00000 0.08187 0.08022 -1.01558 D19 -3.10381 0.00025 0.00000 0.07719 0.07532 -3.02850 D20 1.19403 -0.00204 0.00000 -0.14955 -0.15010 1.04393 D21 -2.85462 -0.00125 0.00000 -0.15094 -0.15073 -3.00535 D22 -0.75511 -0.00174 0.00000 -0.13960 -0.13900 -0.89410 D23 -2.95950 -0.00141 0.00000 -0.15519 -0.15579 -3.11529 D24 -0.72497 -0.00062 0.00000 -0.15657 -0.15642 -0.88139 D25 1.37454 -0.00111 0.00000 -0.14523 -0.14469 1.22986 D26 -0.89833 -0.00249 0.00000 -0.15869 -0.15861 -1.05694 D27 1.33620 -0.00170 0.00000 -0.16008 -0.15924 1.17695 D28 -2.84747 -0.00219 0.00000 -0.14874 -0.14751 -2.99498 D29 2.98370 0.00000 0.00000 -0.01941 -0.02048 2.96322 D30 0.05242 -0.00129 0.00000 -0.01912 -0.01934 0.03308 D31 -0.59525 0.00045 0.00000 0.00680 0.00664 -0.58861 D32 2.75666 -0.00085 0.00000 0.00710 0.00778 2.76443 D33 1.12070 0.00066 0.00000 0.02942 0.02700 1.14769 D34 -1.81058 -0.00063 0.00000 0.02971 0.02814 -1.78245 D35 2.62757 0.00073 0.00000 0.05089 0.05025 2.67782 D36 -1.63800 0.00078 0.00000 0.04927 0.04874 -1.58926 D37 0.49704 -0.00020 0.00000 0.03413 0.03473 0.53177 D38 -0.94306 0.00117 0.00000 0.07977 0.07960 -0.86346 D39 1.07455 0.00122 0.00000 0.07815 0.07809 1.15264 D40 -3.07360 0.00025 0.00000 0.06300 0.06409 -3.00951 D41 0.85562 0.00051 0.00000 0.06513 0.06683 0.92245 D42 2.87323 0.00055 0.00000 0.06351 0.06532 2.93855 D43 -1.27492 -0.00042 0.00000 0.04836 0.05132 -1.22360 D44 -0.83320 -0.00005 0.00000 -0.14308 -0.14220 -0.97539 D45 -3.06792 -0.00041 0.00000 -0.13654 -0.13613 3.07914 D46 1.09930 -0.00033 0.00000 -0.12986 -0.12984 0.96946 D47 -2.94383 -0.00047 0.00000 -0.14467 -0.14463 -3.08846 D48 1.10464 -0.00084 0.00000 -0.13813 -0.13856 0.96608 D49 -1.01133 -0.00075 0.00000 -0.13145 -0.13227 -1.14360 D50 1.29167 -0.00099 0.00000 -0.15473 -0.15420 1.13747 D51 -0.94305 -0.00136 0.00000 -0.14820 -0.14813 -1.09118 D52 -3.05901 -0.00127 0.00000 -0.14151 -0.14184 3.08233 D53 0.09897 -0.00020 0.00000 -0.05444 -0.05452 0.04445 D54 2.27532 -0.00008 0.00000 -0.06585 -0.06664 2.20868 D55 -1.97968 0.00060 0.00000 -0.06549 -0.06605 -2.04573 D56 -2.03951 -0.00118 0.00000 -0.06643 -0.06584 -2.10535 D57 0.13684 -0.00106 0.00000 -0.07783 -0.07796 0.05888 D58 2.16502 -0.00038 0.00000 -0.07748 -0.07737 2.08765 D59 2.21809 -0.00066 0.00000 -0.06839 -0.06785 2.15025 D60 -1.88874 -0.00054 0.00000 -0.07979 -0.07997 -1.96871 D61 0.13944 0.00014 0.00000 -0.07944 -0.07938 0.06007 D62 -0.11471 0.00165 0.00000 0.05042 0.05165 -0.06306 D63 3.00530 0.00141 0.00000 0.05495 0.05659 3.06188 D64 0.05195 -0.00058 0.00000 -0.00058 -0.00161 0.05034 D65 -3.05088 -0.00134 0.00000 -0.01495 -0.01656 -3.06744 D66 -0.19210 -0.00046 0.00000 0.15639 0.15728 -0.03482 D67 -1.93027 0.00030 0.00000 0.11910 0.12094 -1.80933 D68 1.70523 0.00040 0.00000 0.11590 0.11710 1.82233 D69 1.62523 -0.00026 0.00000 0.13648 0.13563 1.76086 D70 -0.11294 0.00051 0.00000 0.09919 0.09929 -0.01365 D71 -2.76063 0.00061 0.00000 0.09599 0.09545 -2.66518 D72 -1.99832 0.00078 0.00000 0.12103 0.12063 -1.87769 D73 2.54670 0.00155 0.00000 0.08375 0.08428 2.63098 D74 -0.10099 0.00165 0.00000 0.08054 0.08044 -0.02055 D75 -1.80892 0.00070 0.00000 -0.10264 -0.09911 -1.90803 D76 1.35999 0.00101 0.00000 -0.10840 -0.10538 1.25461 D77 0.13684 -0.00199 0.00000 -0.08379 -0.08454 0.05230 D78 -2.97744 -0.00168 0.00000 -0.08955 -0.09080 -3.06824 D79 2.82409 -0.00083 0.00000 -0.09652 -0.09649 2.72760 D80 -0.29018 -0.00052 0.00000 -0.10228 -0.10275 -0.39294 D81 1.97671 0.00009 0.00000 -0.04836 -0.05214 1.92457 D82 -1.21399 0.00107 0.00000 -0.03004 -0.03314 -1.24713 D83 0.03366 -0.00066 0.00000 -0.05174 -0.05121 -0.01755 D84 3.12614 0.00033 0.00000 -0.03341 -0.03220 3.09394 D85 -2.65545 -0.00103 0.00000 -0.04784 -0.04792 -2.70337 D86 0.43703 -0.00004 0.00000 -0.02952 -0.02891 0.40812 Item Value Threshold Converged? Maximum Force 0.010850 0.000450 NO RMS Force 0.002047 0.000300 NO Maximum Displacement 0.479198 0.001800 NO RMS Displacement 0.099202 0.001200 NO Predicted change in Energy=-5.339592D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.140733 -2.464268 0.031522 2 6 0 -0.790240 -2.602358 0.345890 3 6 0 -1.820955 -0.085714 0.212940 4 6 0 -2.674029 -1.165434 -0.029455 5 1 0 -2.705333 -3.333481 -0.339718 6 1 0 -3.682298 -1.037068 -0.451683 7 1 0 -2.174494 0.937473 0.004834 8 1 0 -0.292442 -3.579251 0.238811 9 6 0 -0.708779 -0.219851 1.191883 10 1 0 0.121033 0.489728 0.927987 11 1 0 -1.092020 0.103984 2.199316 12 6 0 -0.156754 -1.634910 1.288597 13 1 0 0.954961 -1.619958 1.134009 14 1 0 -0.328645 -2.025602 2.331039 15 8 0 -1.783802 -1.619526 -3.097532 16 6 0 -0.572407 -0.359933 -1.514883 17 6 0 -0.057072 -1.671746 -1.484993 18 1 0 -0.024679 0.547483 -1.247352 19 1 0 0.956983 -1.963803 -1.204337 20 6 0 -1.628425 -0.326051 -2.562733 21 8 0 -2.336203 0.544837 -3.042759 22 6 0 -0.819237 -2.453626 -2.498028 23 8 0 -0.767622 -3.599587 -2.915380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393460 0.000000 3 C 2.406801 2.722783 0.000000 4 C 1.405380 2.398812 1.397242 0.000000 5 H 1.100965 2.161523 3.411092 2.190359 0.000000 6 H 2.155646 3.383823 2.193490 1.100618 2.498101 7 H 3.402013 3.816135 1.102365 2.161696 4.317587 8 H 2.168488 1.101630 3.813375 3.401535 2.493420 9 C 2.904194 2.529561 1.487702 2.499601 4.003340 10 H 3.826922 3.275706 2.147963 3.386537 4.920605 11 H 3.520660 3.294017 2.124387 3.013568 4.567893 12 C 2.490833 1.491964 2.515275 2.879990 3.468690 13 H 3.392884 2.152200 3.302723 3.837943 4.301835 14 H 2.960384 2.118145 3.236742 3.436954 3.806854 15 O 3.260670 3.716218 3.648724 3.226732 3.375263 16 C 3.046184 2.922053 2.149288 2.696691 3.843484 17 C 2.696211 2.180758 2.917149 3.037007 3.329610 18 H 3.896645 3.611924 2.400000 3.381776 4.803289 19 H 3.372485 2.421516 3.640444 3.898973 4.004515 20 C 3.400675 3.787376 2.792704 2.866244 3.891807 21 O 4.306289 4.876246 3.355988 3.481258 4.741734 22 C 2.853959 2.847951 3.736281 3.345675 2.998300 23 O 3.443634 3.410404 4.821121 4.229427 3.234126 6 7 8 9 10 6 H 0.000000 7 H 2.526003 0.000000 8 H 4.293088 4.898741 0.000000 9 C 3.494420 2.212873 3.516710 0.000000 10 H 4.324341 2.514386 4.147592 1.123268 0.000000 11 H 3.878058 2.584996 4.248426 1.125462 1.799048 12 C 3.976864 3.512332 2.213803 1.521997 2.172853 13 H 4.935418 4.196305 2.489221 2.175242 2.277862 14 H 4.468527 4.195021 2.606253 2.168621 2.915074 15 O 3.308181 4.039253 4.146790 4.638302 4.927693 16 C 3.355641 2.561149 3.676660 2.713817 2.677760 17 C 3.822671 3.675743 2.581759 3.114223 3.244405 18 H 4.064734 2.518286 4.394350 2.647010 2.180979 19 H 4.790434 4.436851 2.500682 3.399706 3.356402 20 C 3.029930 2.913261 4.496311 3.867063 3.988888 21 O 3.320854 3.077034 5.652766 4.600593 4.669890 22 C 3.793584 4.427256 3.005800 4.314788 4.613569 23 O 4.596917 5.576007 3.189849 5.319369 5.681873 11 12 13 14 15 11 H 0.000000 12 C 2.174370 0.000000 13 H 2.880449 1.122511 0.000000 14 H 2.266104 1.126443 1.801409 0.000000 15 O 5.612989 4.678210 5.040512 5.634871 0.000000 16 C 3.778953 3.107705 3.307135 4.198213 2.357717 17 C 4.218823 2.775625 2.808214 3.842014 2.363177 18 H 3.635303 3.348331 3.365765 4.417923 3.348672 19 H 4.478729 2.750145 2.363492 3.762386 3.348823 20 C 4.811421 4.325699 4.691906 5.341059 1.408272 21 O 5.405710 5.316196 5.741384 6.286108 2.234415 22 C 5.355447 3.930357 4.127284 4.872758 1.409083 23 O 6.323115 4.680442 4.825327 5.495002 2.233034 16 17 18 19 20 16 C 0.000000 17 C 1.409722 0.000000 18 H 1.093153 2.232151 0.000000 19 H 2.237828 1.091958 2.696678 0.000000 20 C 1.488056 2.332717 2.250620 3.348404 0.000000 21 O 2.502796 3.540383 2.926882 4.529696 1.220582 22 C 2.326166 1.489453 3.346964 2.251338 2.277180 23 O 3.534806 2.503489 4.531277 2.928774 3.403142 21 22 23 21 O 0.000000 22 C 3.404218 0.000000 23 O 4.433161 1.220685 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 0.838128 -0.758485 1.404567 2 6 0 1.336449 -1.367561 0.254596 3 6 0 1.267030 1.353223 0.332455 4 6 0 0.809627 0.645956 1.447284 5 1 0 0.314519 -1.365411 2.159284 6 1 0 0.254980 1.129715 2.265638 7 1 0 1.096745 2.440969 0.277489 8 1 0 1.221545 -2.453220 0.107183 9 6 0 2.385107 0.811942 -0.486189 10 1 0 2.308687 1.195007 -1.539352 11 1 0 3.348427 1.220145 -0.071400 12 6 0 2.441692 -0.708933 -0.500788 13 1 0 2.455590 -1.078012 -1.560796 14 1 0 3.409964 -1.044804 -0.033334 15 8 0 -2.119837 -0.002155 0.259851 16 6 0 -0.273453 0.710460 -1.021505 17 6 0 -0.279351 -0.698992 -1.048442 18 1 0 0.148730 1.362018 -1.791062 19 1 0 0.122720 -1.334081 -1.840513 20 6 0 -1.459634 1.140209 -0.232454 21 8 0 -1.963364 2.216512 0.046202 22 6 0 -1.457158 -1.136910 -0.248775 23 8 0 -1.958366 -2.216579 0.021743 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2606693 0.8606929 0.6517191 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8879958870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998974 0.040290 0.000539 0.020656 Ang= 5.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.506577410353E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-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 0.002868240 0.006100828 -0.000943329 2 6 -0.002514653 0.003038701 0.001871849 3 6 -0.008229484 -0.005336462 -0.000491930 4 6 0.005371530 -0.007503982 -0.001037612 5 1 -0.002087841 0.001651224 0.000860768 6 1 0.000035962 0.003475222 0.001469963 7 1 0.000889174 0.000426208 -0.000331563 8 1 0.000301111 0.000245148 -0.000474090 9 6 0.001641586 -0.000141366 -0.000275637 10 1 -0.000170720 0.000508311 0.000448900 11 1 -0.000329489 -0.000632922 0.000125028 12 6 0.001665005 -0.001854061 -0.000677588 13 1 -0.000065532 -0.000099957 -0.000471638 14 1 0.000070589 -0.000080396 -0.000038110 15 8 0.001083951 0.000107919 -0.001139569 16 6 0.002990953 -0.000460718 -0.000839576 17 6 -0.002515122 0.001970009 0.000249677 18 1 -0.000107988 0.000288910 -0.000280179 19 1 -0.000376129 -0.000142330 0.001337799 20 6 -0.000617202 -0.000061546 -0.000188589 21 8 -0.000621425 0.000114186 0.000565410 22 6 0.001207650 -0.001102282 -0.000472795 23 8 -0.000490165 -0.000510643 0.000732813 ------------------------------------------------------------------- Cartesian Forces: Max 0.008229484 RMS 0.002126932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006587767 RMS 0.001023815 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06100 0.00220 0.00335 0.00410 0.00806 Eigenvalues --- 0.00884 0.01129 0.01322 0.01595 0.01869 Eigenvalues --- 0.02423 0.02620 0.02853 0.03078 0.03280 Eigenvalues --- 0.03339 0.03546 0.03590 0.03700 0.03753 Eigenvalues --- 0.03931 0.04042 0.04336 0.04531 0.04957 Eigenvalues --- 0.05195 0.05470 0.06090 0.06552 0.07198 Eigenvalues --- 0.07404 0.08558 0.09578 0.09664 0.10337 Eigenvalues --- 0.11620 0.13725 0.15292 0.16910 0.20132 Eigenvalues --- 0.26371 0.27208 0.28534 0.29097 0.30175 Eigenvalues --- 0.30713 0.31857 0.32010 0.32281 0.32375 Eigenvalues --- 0.32509 0.32869 0.33792 0.34042 0.34461 Eigenvalues --- 0.35255 0.37501 0.38982 0.40483 0.48623 Eigenvalues --- 0.54555 1.10492 1.11379 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D32 D69 1 0.59978 0.53792 -0.15493 0.15165 -0.14632 D79 D80 A33 D5 D31 1 0.14562 0.13466 -0.13194 -0.12918 0.10664 RFO step: Lambda0=8.641284218D-07 Lambda=-2.42477495D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04989872 RMS(Int)= 0.00175789 Iteration 2 RMS(Cart)= 0.00192781 RMS(Int)= 0.00058026 Iteration 3 RMS(Cart)= 0.00000377 RMS(Int)= 0.00058025 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63326 -0.00104 0.00000 -0.00924 -0.00938 2.62388 R2 2.65578 -0.00659 0.00000 -0.01848 -0.01845 2.63733 R3 2.08052 -0.00052 0.00000 0.00020 0.00020 2.08072 R4 2.08178 -0.00004 0.00000 0.00068 0.00068 2.08246 R5 2.81940 -0.00238 0.00000 -0.00527 -0.00511 2.81430 R6 4.12104 -0.00111 0.00000 -0.00281 -0.00346 4.11757 R7 2.64041 -0.00540 0.00000 -0.02425 -0.02408 2.61632 R8 2.08317 0.00017 0.00000 0.00115 0.00115 2.08432 R9 2.81135 0.00122 0.00000 0.00802 0.00774 2.81909 R10 4.06157 0.00112 0.00000 0.01737 0.01810 4.07967 R11 2.07987 -0.00019 0.00000 0.00148 0.00148 2.08135 R12 2.12267 0.00009 0.00000 -0.00203 -0.00203 2.12064 R13 2.12681 0.00004 0.00000 0.00171 0.00171 2.12852 R14 2.87616 -0.00110 0.00000 0.00491 0.00475 2.88091 R15 2.12124 0.00000 0.00000 -0.00112 -0.00112 2.12012 R16 2.12867 -0.00002 0.00000 0.00064 0.00064 2.12931 R17 2.66125 0.00023 0.00000 0.00353 0.00362 2.66487 R18 2.66278 -0.00009 0.00000 0.00428 0.00430 2.66708 R19 2.66399 -0.00144 0.00000 -0.01165 -0.01159 2.65240 R20 2.06576 0.00012 0.00000 0.00079 0.00079 2.06655 R21 2.81202 0.00070 0.00000 0.00133 0.00136 2.81338 R22 2.06350 0.00003 0.00000 0.00080 0.00080 2.06430 R23 2.81466 0.00027 0.00000 -0.00309 -0.00316 2.81150 R24 2.30657 0.00022 0.00000 0.00013 0.00013 2.30669 R25 2.30676 0.00021 0.00000 -0.00027 -0.00027 2.30650 A1 2.05911 0.00072 0.00000 0.00250 0.00214 2.06126 A2 2.08845 0.00227 0.00000 0.05177 0.05114 2.13959 A3 2.11814 -0.00286 0.00000 -0.04148 -0.04287 2.07526 A4 2.09889 0.00066 0.00000 0.00159 0.00170 2.10059 A5 2.08265 0.00053 0.00000 0.01563 0.01597 2.09862 A6 1.66507 -0.00024 0.00000 0.03406 0.03440 1.69947 A7 2.03149 -0.00107 0.00000 -0.00499 -0.00610 2.02539 A8 1.71620 -0.00060 0.00000 -0.02792 -0.02765 1.68855 A9 1.68205 0.00056 0.00000 -0.03819 -0.03892 1.64313 A10 2.08138 0.00035 0.00000 0.02551 0.02543 2.10681 A11 2.09545 0.00017 0.00000 0.00753 0.00804 2.10349 A12 1.68768 0.00062 0.00000 0.02101 0.02092 1.70860 A13 2.03495 -0.00049 0.00000 -0.02146 -0.02225 2.01270 A14 1.72436 -0.00028 0.00000 -0.03389 -0.03436 1.69000 A15 1.65410 -0.00044 0.00000 -0.01761 -0.01802 1.63608 A16 2.06571 0.00078 0.00000 -0.00365 -0.00383 2.06189 A17 2.06242 0.00320 0.00000 0.04156 0.04057 2.10300 A18 2.13618 -0.00386 0.00000 -0.02343 -0.02505 2.11113 A19 1.91848 0.00007 0.00000 0.00143 0.00147 1.91995 A20 1.88442 0.00016 0.00000 -0.00753 -0.00748 1.87694 A21 1.97881 -0.00041 0.00000 -0.00082 -0.00131 1.97750 A22 1.85468 -0.00005 0.00000 0.00377 0.00378 1.85846 A23 1.91167 0.00067 0.00000 0.01600 0.01593 1.92760 A24 1.91149 -0.00043 0.00000 -0.01305 -0.01278 1.89871 A25 1.99186 -0.00137 0.00000 -0.01546 -0.01539 1.97646 A26 1.91998 0.00023 0.00000 0.00559 0.00564 1.92563 A27 1.87030 0.00033 0.00000 0.00247 0.00235 1.87265 A28 1.91567 0.00095 0.00000 0.00991 0.00987 1.92553 A29 1.90279 0.00002 0.00000 -0.00167 -0.00169 1.90110 A30 1.85792 -0.00011 0.00000 -0.00020 -0.00020 1.85772 A31 1.88241 -0.00018 0.00000 0.00312 0.00176 1.88417 A32 1.89024 -0.00132 0.00000 -0.01223 -0.01230 1.87794 A33 1.55921 0.00059 0.00000 -0.04206 -0.04183 1.51739 A34 1.72231 0.00015 0.00000 0.04639 0.04665 1.76896 A35 2.19455 0.00056 0.00000 0.01462 0.01415 2.20870 A36 1.87082 -0.00001 0.00000 0.00106 0.00062 1.87144 A37 2.10483 -0.00030 0.00000 -0.00877 -0.00807 2.09676 A38 1.86711 0.00009 0.00000 0.00549 0.00476 1.87188 A39 1.55309 -0.00078 0.00000 -0.00776 -0.00766 1.54543 A40 1.74667 0.00024 0.00000 -0.00130 -0.00081 1.74586 A41 2.20659 0.00051 0.00000 -0.00258 -0.00237 2.20421 A42 1.86190 0.00038 0.00000 0.00753 0.00719 1.86908 A43 2.10553 -0.00066 0.00000 -0.00321 -0.00301 2.10252 A44 1.90160 -0.00007 0.00000 -0.00175 -0.00269 1.89891 A45 2.02864 0.00023 0.00000 0.00193 0.00235 2.03099 A46 2.35279 -0.00015 0.00000 0.00008 0.00050 2.35328 A47 1.90595 -0.00006 0.00000 -0.00451 -0.00564 1.90031 A48 2.02549 0.00025 0.00000 0.00232 0.00276 2.02825 A49 2.35141 -0.00019 0.00000 0.00278 0.00322 2.35462 D1 -2.96095 0.00019 0.00000 0.03203 0.03171 -2.92923 D2 0.58824 0.00010 0.00000 -0.00074 -0.00071 0.58753 D3 -1.16459 -0.00051 0.00000 0.02056 0.02085 -1.14373 D4 -0.01639 0.00054 0.00000 0.09835 0.09971 0.08332 D5 -2.75039 0.00045 0.00000 0.06558 0.06729 -2.68310 D6 1.77997 -0.00017 0.00000 0.08688 0.08885 1.86882 D7 0.01219 0.00020 0.00000 -0.00385 -0.00423 0.00796 D8 2.95137 0.00039 0.00000 0.07002 0.07099 3.02236 D9 -2.92884 -0.00076 0.00000 -0.08252 -0.08063 -3.00947 D10 0.01034 -0.00058 0.00000 -0.00865 -0.00541 0.00493 D11 -0.59672 0.00083 0.00000 0.01849 0.01849 -0.57823 D12 -2.75863 0.00040 0.00000 0.01244 0.01248 -2.74615 D13 1.51164 0.00024 0.00000 0.00844 0.00848 1.52012 D14 2.93710 0.00037 0.00000 -0.01430 -0.01409 2.92301 D15 0.77519 -0.00006 0.00000 -0.02036 -0.02011 0.75509 D16 -1.23772 -0.00023 0.00000 -0.02436 -0.02410 -1.26183 D17 1.14633 0.00099 0.00000 0.03899 0.03859 1.18492 D18 -1.01558 0.00056 0.00000 0.03294 0.03257 -0.98301 D19 -3.02850 0.00040 0.00000 0.02894 0.02858 -2.99992 D20 1.04393 -0.00086 0.00000 -0.04717 -0.04733 0.99660 D21 -3.00535 -0.00059 0.00000 -0.05164 -0.05171 -3.05707 D22 -0.89410 -0.00140 0.00000 -0.05655 -0.05633 -0.95043 D23 -3.11529 -0.00035 0.00000 -0.04331 -0.04375 3.12415 D24 -0.88139 -0.00008 0.00000 -0.04778 -0.04813 -0.92952 D25 1.22986 -0.00089 0.00000 -0.05269 -0.05274 1.17712 D26 -1.05694 -0.00145 0.00000 -0.06275 -0.06241 -1.11936 D27 1.17695 -0.00118 0.00000 -0.06722 -0.06680 1.11016 D28 -2.99498 -0.00199 0.00000 -0.07213 -0.07141 -3.06639 D29 2.96322 0.00031 0.00000 -0.02417 -0.02478 2.93844 D30 0.03308 -0.00078 0.00000 -0.10940 -0.10842 -0.07534 D31 -0.58861 0.00027 0.00000 0.00260 0.00269 -0.58592 D32 2.76443 -0.00082 0.00000 -0.08263 -0.08095 2.68348 D33 1.14769 0.00016 0.00000 -0.00373 -0.00394 1.14375 D34 -1.78245 -0.00092 0.00000 -0.08897 -0.08758 -1.87003 D35 2.67782 0.00028 0.00000 0.03192 0.03187 2.70969 D36 -1.58926 0.00035 0.00000 0.03298 0.03298 -1.55628 D37 0.53177 -0.00035 0.00000 0.01061 0.01088 0.54265 D38 -0.86346 0.00043 0.00000 0.06850 0.06839 -0.79507 D39 1.15264 0.00050 0.00000 0.06956 0.06950 1.22214 D40 -3.00951 -0.00021 0.00000 0.04719 0.04740 -2.96211 D41 0.92245 -0.00022 0.00000 0.01651 0.01678 0.93923 D42 2.93855 -0.00015 0.00000 0.01756 0.01789 2.95644 D43 -1.22360 -0.00085 0.00000 -0.00481 -0.00421 -1.22781 D44 -0.97539 0.00054 0.00000 -0.02773 -0.02764 -1.00304 D45 3.07914 0.00002 0.00000 -0.02337 -0.02420 3.05494 D46 0.96946 0.00021 0.00000 -0.01089 -0.01130 0.95816 D47 -3.08846 0.00009 0.00000 -0.05168 -0.05095 -3.13941 D48 0.96608 -0.00044 0.00000 -0.04732 -0.04750 0.91858 D49 -1.14360 -0.00025 0.00000 -0.03485 -0.03460 -1.17820 D50 1.13747 0.00074 0.00000 -0.01981 -0.01949 1.11798 D51 -1.09118 0.00021 0.00000 -0.01545 -0.01605 -1.10723 D52 3.08233 0.00040 0.00000 -0.00297 -0.00315 3.07918 D53 0.04445 -0.00005 0.00000 -0.01917 -0.01930 0.02515 D54 2.20868 0.00000 0.00000 -0.01540 -0.01555 2.19313 D55 -2.04573 0.00041 0.00000 -0.01103 -0.01119 -2.05692 D56 -2.10535 -0.00036 0.00000 -0.03242 -0.03237 -2.13772 D57 0.05888 -0.00031 0.00000 -0.02865 -0.02862 0.03025 D58 2.08765 0.00010 0.00000 -0.02428 -0.02426 2.06339 D59 2.15025 -0.00043 0.00000 -0.03864 -0.03858 2.11166 D60 -1.96871 -0.00038 0.00000 -0.03487 -0.03484 -2.00355 D61 0.06007 0.00003 0.00000 -0.03050 -0.03048 0.02959 D62 -0.06306 0.00080 0.00000 0.08278 0.08279 0.01973 D63 3.06188 0.00093 0.00000 0.09602 0.09592 -3.12538 D64 0.05034 -0.00060 0.00000 -0.08699 -0.08694 -0.03660 D65 -3.06744 -0.00080 0.00000 -0.10771 -0.10777 3.10798 D66 -0.03482 -0.00052 0.00000 0.03770 0.03738 0.00257 D67 -1.80933 0.00020 0.00000 0.04471 0.04476 -1.76457 D68 1.82233 -0.00006 0.00000 0.04152 0.04137 1.86369 D69 1.76086 -0.00053 0.00000 -0.02087 -0.02132 1.73954 D70 -0.01365 0.00019 0.00000 -0.01386 -0.01395 -0.02760 D71 -2.66518 -0.00007 0.00000 -0.01706 -0.01734 -2.68252 D72 -1.87769 -0.00014 0.00000 -0.01020 -0.01055 -1.88824 D73 2.63098 0.00058 0.00000 -0.00319 -0.00317 2.62781 D74 -0.02055 0.00032 0.00000 -0.00638 -0.00656 -0.02711 D75 -1.90803 0.00068 0.00000 -0.05231 -0.05256 -1.96059 D76 1.25461 0.00051 0.00000 -0.06907 -0.06916 1.18545 D77 0.05230 -0.00070 0.00000 -0.04686 -0.04677 0.00553 D78 -3.06824 -0.00087 0.00000 -0.06362 -0.06337 -3.13161 D79 2.72760 -0.00005 0.00000 -0.02905 -0.02944 2.69817 D80 -0.39294 -0.00022 0.00000 -0.04581 -0.04604 -0.43898 D81 1.92457 0.00047 0.00000 0.06540 0.06483 1.98940 D82 -1.24713 0.00073 0.00000 0.09156 0.09115 -1.15598 D83 -0.01755 0.00016 0.00000 0.05762 0.05773 0.04018 D84 3.09394 0.00043 0.00000 0.08378 0.08406 -3.10519 D85 -2.70337 -0.00046 0.00000 0.05469 0.05460 -2.64877 D86 0.40812 -0.00019 0.00000 0.08084 0.08092 0.48904 Item Value Threshold Converged? Maximum Force 0.006588 0.000450 NO RMS Force 0.001024 0.000300 NO Maximum Displacement 0.233749 0.001800 NO RMS Displacement 0.049947 0.001200 NO Predicted change in Energy=-1.488116D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.172181 -2.455630 0.049029 2 6 0 -0.820956 -2.601516 0.333339 3 6 0 -1.839549 -0.100654 0.223511 4 6 0 -2.697392 -1.163633 -0.002353 5 1 0 -2.809771 -3.301628 -0.251168 6 1 0 -3.734174 -0.994555 -0.333380 7 1 0 -2.155752 0.933909 0.008463 8 1 0 -0.323288 -3.574049 0.188823 9 6 0 -0.702854 -0.234522 1.180311 10 1 0 0.108116 0.495278 0.917547 11 1 0 -1.080512 0.060735 2.199573 12 6 0 -0.141531 -1.649924 1.255704 13 1 0 0.963596 -1.641672 1.062501 14 1 0 -0.279255 -2.042385 2.302913 15 8 0 -1.660107 -1.618133 -3.194562 16 6 0 -0.588612 -0.353964 -1.517666 17 6 0 -0.051574 -1.649854 -1.469467 18 1 0 -0.086585 0.570548 -1.219102 19 1 0 0.956909 -1.920298 -1.148349 20 6 0 -1.599835 -0.336150 -2.610172 21 8 0 -2.342722 0.509971 -3.081531 22 6 0 -0.753887 -2.453040 -2.506360 23 8 0 -0.711277 -3.617493 -2.869629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388497 0.000000 3 C 2.384744 2.702574 0.000000 4 C 1.395616 2.387720 1.384498 0.000000 5 H 1.101068 2.187965 3.378296 2.155356 0.000000 6 H 2.172741 3.393181 2.167669 1.101401 2.486739 7 H 3.389822 3.792948 1.102973 2.166373 4.293591 8 H 2.165366 1.101989 3.790083 3.388661 2.539765 9 C 2.893448 2.516738 1.491798 2.498024 3.986900 10 H 3.829091 3.285514 2.151795 3.386602 4.929143 11 H 3.485495 3.261560 2.122970 2.993635 4.505769 12 C 2.495750 1.489262 2.519708 2.889916 3.481134 13 H 3.394518 2.153510 3.307003 3.842561 4.326602 14 H 2.972194 2.117850 3.244804 3.454539 3.809532 15 O 3.388880 3.757300 3.744084 3.387142 3.580426 16 C 3.062552 2.920906 2.158867 2.720054 3.902087 17 C 2.729849 2.178926 2.909133 3.064178 3.438060 18 H 3.887881 3.607126 2.367388 3.362168 4.831809 19 H 3.392860 2.412522 3.607393 3.903815 4.111069 20 C 3.448351 3.795101 2.853539 2.947895 3.977801 21 O 4.315586 4.863996 3.398433 3.522510 4.770469 22 C 2.922598 2.844370 3.763586 3.421964 3.167436 23 O 3.464495 3.362030 4.817538 4.264663 3.370427 6 7 8 9 10 6 H 0.000000 7 H 2.515401 0.000000 8 H 4.308206 4.869512 0.000000 9 C 3.472436 2.202129 3.504221 0.000000 10 H 4.306694 2.478695 4.156509 1.122196 0.000000 11 H 3.817252 2.592207 4.222340 1.126364 1.801459 12 C 3.982686 3.505552 2.207607 1.524511 2.185993 13 H 4.943308 4.180305 2.480618 2.184264 2.306385 14 H 4.470398 4.200484 2.610998 2.169802 2.917024 15 O 3.588449 4.125282 4.130374 4.687241 4.950006 16 C 3.421615 2.538428 3.653963 2.703034 2.671498 17 C 3.909176 3.645227 2.554659 3.073867 3.213243 18 H 4.066812 2.433188 4.383602 2.604823 2.146821 19 H 4.850509 4.378741 2.482303 3.319535 3.289891 20 C 3.189465 2.962996 4.466311 3.896494 4.006640 21 O 3.428129 3.124539 5.608258 4.626741 4.690357 22 C 3.966250 4.445333 2.950609 4.303019 4.599866 23 O 4.738172 5.575408 3.083270 5.276985 5.650574 11 12 13 14 15 11 H 0.000000 12 C 2.167701 0.000000 13 H 2.893009 1.121919 0.000000 14 H 2.252955 1.126783 1.801075 0.000000 15 O 5.679016 4.702335 5.000696 5.684098 0.000000 16 C 3.772506 3.093699 3.274874 4.188471 2.357585 17 C 4.176922 2.726656 2.727911 3.799575 2.358885 18 H 3.596545 3.325384 3.347015 4.389661 3.341966 19 H 4.391373 2.656905 2.228348 3.667999 3.335726 20 C 4.853953 4.335626 4.665200 5.365964 1.410186 21 O 5.448398 5.321842 5.721391 6.305922 2.237759 22 C 5.345237 3.895267 4.042875 4.850054 1.411356 23 O 6.273954 4.605900 4.708579 5.424279 2.236805 16 17 18 19 20 16 C 0.000000 17 C 1.403590 0.000000 18 H 1.093569 2.234747 0.000000 19 H 2.231240 1.092381 2.701518 0.000000 20 C 1.488778 2.328978 2.246576 3.344158 0.000000 21 O 2.503790 3.537366 2.926169 4.531111 1.220648 22 C 2.326145 1.487783 3.353268 2.248296 2.282022 23 O 3.534610 2.503450 4.544685 2.937026 3.409408 21 22 23 21 O 0.000000 22 C 3.410961 0.000000 23 O 4.443250 1.220545 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 0.892100 -0.708085 1.437071 2 6 0 1.333817 -1.342336 0.283583 3 6 0 1.288561 1.359650 0.317119 4 6 0 0.874148 0.687310 1.454244 5 1 0 0.448921 -1.256469 2.282777 6 1 0 0.428006 1.230104 2.302428 7 1 0 1.115485 2.443590 0.209089 8 1 0 1.179186 -2.425139 0.149393 9 6 0 2.368936 0.797131 -0.544172 10 1 0 2.268500 1.188879 -1.590963 11 1 0 3.351612 1.182934 -0.151489 12 6 0 2.405709 -0.726933 -0.547218 13 1 0 2.355816 -1.115841 -1.598390 14 1 0 3.393492 -1.069499 -0.127012 15 8 0 -2.185717 -0.030214 0.191262 16 6 0 -0.293722 0.714265 -1.002185 17 6 0 -0.277714 -0.688971 -1.029353 18 1 0 0.136659 1.385073 -1.750972 19 1 0 0.147213 -1.315623 -1.816779 20 6 0 -1.501291 1.126625 -0.235246 21 8 0 -1.996617 2.196767 0.080080 22 6 0 -1.454325 -1.154883 -0.247043 23 8 0 -1.897941 -2.245384 0.075048 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2544663 0.8519743 0.6487547 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1326205765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.005863 -0.006680 -0.003693 Ang= 1.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.507940492280E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-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 -0.002816499 -0.003454347 0.001729743 2 6 0.002697763 -0.003799824 -0.000745083 3 6 0.003827843 0.009072148 0.002686680 4 6 -0.006188557 0.000962570 0.001373029 5 1 0.003150113 -0.001515516 -0.001279683 6 1 0.000916546 -0.000094221 -0.001699084 7 1 -0.001714469 -0.000267592 0.000362117 8 1 -0.000663577 -0.000916280 0.000584395 9 6 -0.000383443 -0.001970050 0.001086835 10 1 0.000432540 -0.000525553 0.000598191 11 1 -0.000048918 0.000271024 -0.000329765 12 6 -0.000924296 0.001756224 0.000525190 13 1 -0.000121967 0.000394500 -0.000205458 14 1 0.000238941 0.000021376 -0.000208531 15 8 -0.000459518 -0.000194652 0.001527555 16 6 0.001946378 0.002940342 -0.002298635 17 6 0.000602711 -0.000513064 -0.000714455 18 1 0.001035256 -0.000084010 -0.001241823 19 1 -0.000142397 -0.000498644 0.001053780 20 6 -0.001503996 -0.002052640 -0.000303693 21 8 0.000930352 -0.000717854 -0.000029036 22 6 -0.001128536 0.000434873 -0.002166737 23 8 0.000317732 0.000751190 -0.000305532 ------------------------------------------------------------------- Cartesian Forces: Max 0.009072148 RMS 0.001955358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006038253 RMS 0.001038369 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06166 -0.00213 0.00248 0.00525 0.00866 Eigenvalues --- 0.01022 0.01184 0.01344 0.01634 0.01851 Eigenvalues --- 0.02472 0.02810 0.02867 0.03140 0.03308 Eigenvalues --- 0.03384 0.03551 0.03589 0.03695 0.03728 Eigenvalues --- 0.03938 0.04073 0.04525 0.04792 0.05051 Eigenvalues --- 0.05349 0.05713 0.06114 0.06550 0.07197 Eigenvalues --- 0.07409 0.08605 0.09565 0.09774 0.10339 Eigenvalues --- 0.11628 0.13769 0.15298 0.16890 0.20109 Eigenvalues --- 0.26381 0.27350 0.28565 0.29106 0.30182 Eigenvalues --- 0.30869 0.31859 0.32033 0.32281 0.32375 Eigenvalues --- 0.32515 0.32904 0.33812 0.34067 0.34507 Eigenvalues --- 0.35289 0.37510 0.38998 0.40652 0.48663 Eigenvalues --- 0.54911 1.10494 1.11385 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D69 D79 1 0.59396 0.54549 -0.15895 -0.14879 0.13976 A33 D32 D80 D5 D67 1 -0.13798 0.13777 0.12828 -0.12001 0.10956 RFO step: Lambda0=6.236507872D-05 Lambda=-2.51553683D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08832542 RMS(Int)= 0.00412552 Iteration 2 RMS(Cart)= 0.00533012 RMS(Int)= 0.00116306 Iteration 3 RMS(Cart)= 0.00001680 RMS(Int)= 0.00116298 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00116298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62388 0.00088 0.00000 0.00488 0.00356 2.62744 R2 2.63733 0.00552 0.00000 0.02756 0.02528 2.66261 R3 2.08072 -0.00031 0.00000 -0.00546 -0.00546 2.07526 R4 2.08246 0.00043 0.00000 0.00111 0.00111 2.08357 R5 2.81430 0.00180 0.00000 0.00546 0.00618 2.82048 R6 4.11757 0.00149 0.00000 -0.08313 -0.08352 4.03405 R7 2.61632 0.00604 0.00000 0.05210 0.05126 2.66758 R8 2.08432 0.00017 0.00000 -0.00344 -0.00344 2.08087 R9 2.81909 0.00107 0.00000 -0.00709 -0.00636 2.81273 R10 4.07967 0.00371 0.00000 0.13223 0.13299 4.21266 R11 2.08135 -0.00037 0.00000 -0.00518 -0.00518 2.07617 R12 2.12064 -0.00017 0.00000 -0.00021 -0.00021 2.12043 R13 2.12852 -0.00021 0.00000 0.00068 0.00068 2.12920 R14 2.88091 0.00090 0.00000 -0.00557 -0.00382 2.87708 R15 2.12012 -0.00008 0.00000 0.00003 0.00003 2.12015 R16 2.12931 -0.00023 0.00000 -0.00034 -0.00034 2.12897 R17 2.66487 -0.00069 0.00000 0.00291 0.00330 2.66816 R18 2.66708 -0.00096 0.00000 -0.00737 -0.00701 2.66007 R19 2.65240 0.00149 0.00000 0.01001 0.00996 2.66236 R20 2.06655 0.00007 0.00000 -0.00821 -0.00821 2.05834 R21 2.81338 0.00057 0.00000 0.00375 0.00365 2.81703 R22 2.06430 0.00030 0.00000 0.00696 0.00696 2.07126 R23 2.81150 0.00114 0.00000 -0.00006 -0.00023 2.81127 R24 2.30669 -0.00105 0.00000 -0.00069 -0.00069 2.30600 R25 2.30650 -0.00061 0.00000 -0.00094 -0.00094 2.30556 A1 2.06126 0.00005 0.00000 -0.00845 -0.00875 2.05251 A2 2.13959 -0.00346 0.00000 -0.08699 -0.08695 2.05265 A3 2.07526 0.00331 0.00000 0.09733 0.09738 2.17265 A4 2.10059 -0.00061 0.00000 0.00479 0.00370 2.10429 A5 2.09862 -0.00057 0.00000 -0.01052 -0.00977 2.08884 A6 1.69947 -0.00028 0.00000 -0.03590 -0.03518 1.66429 A7 2.02539 0.00109 0.00000 -0.00086 -0.00053 2.02486 A8 1.68855 0.00043 0.00000 0.01384 0.01564 1.70419 A9 1.64313 0.00013 0.00000 0.04209 0.03902 1.68215 A10 2.10681 -0.00042 0.00000 -0.03894 -0.04013 2.06668 A11 2.10349 -0.00114 0.00000 -0.03114 -0.03069 2.07280 A12 1.70860 -0.00113 0.00000 -0.01106 -0.01070 1.69789 A13 2.01270 0.00153 0.00000 0.05525 0.05523 2.06793 A14 1.69000 0.00071 0.00000 0.05256 0.05321 1.74321 A15 1.63608 0.00064 0.00000 0.00227 -0.00050 1.63558 A16 2.06189 -0.00067 0.00000 0.01555 0.01573 2.07762 A17 2.10300 0.00025 0.00000 0.03373 0.03335 2.13635 A18 2.11113 0.00031 0.00000 -0.04591 -0.04621 2.06492 A19 1.91995 0.00033 0.00000 0.01937 0.01944 1.93940 A20 1.87694 -0.00028 0.00000 -0.01286 -0.01207 1.86487 A21 1.97750 0.00057 0.00000 0.00652 0.00523 1.98274 A22 1.85846 -0.00002 0.00000 -0.00514 -0.00529 1.85318 A23 1.92760 -0.00097 0.00000 -0.01353 -0.01314 1.91446 A24 1.89871 0.00036 0.00000 0.00474 0.00502 1.90374 A25 1.97646 0.00149 0.00000 0.02379 0.02253 1.99899 A26 1.92563 -0.00012 0.00000 -0.00899 -0.00823 1.91740 A27 1.87265 -0.00065 0.00000 -0.00963 -0.00962 1.86303 A28 1.92553 -0.00102 0.00000 -0.00240 -0.00264 1.92289 A29 1.90110 -0.00002 0.00000 -0.00959 -0.00851 1.89259 A30 1.85772 0.00026 0.00000 0.00550 0.00525 1.86297 A31 1.88417 0.00042 0.00000 0.00060 -0.00116 1.88301 A32 1.87794 -0.00008 0.00000 -0.05138 -0.05389 1.82406 A33 1.51739 0.00042 0.00000 0.04736 0.04847 1.56585 A34 1.76896 -0.00005 0.00000 -0.01807 -0.01890 1.75007 A35 2.20870 -0.00030 0.00000 -0.00157 -0.00246 2.20624 A36 1.87144 -0.00066 0.00000 -0.02477 -0.02464 1.84680 A37 2.09676 0.00086 0.00000 0.03732 0.03774 2.13450 A38 1.87188 0.00119 0.00000 0.06333 0.05911 1.93099 A39 1.54543 -0.00041 0.00000 -0.06492 -0.06352 1.48190 A40 1.74586 -0.00034 0.00000 0.02574 0.02605 1.77191 A41 2.20421 -0.00047 0.00000 -0.01011 -0.00974 2.19448 A42 1.86908 -0.00033 0.00000 0.01935 0.01847 1.88756 A43 2.10252 0.00062 0.00000 -0.01876 -0.01828 2.08424 A44 1.89891 0.00048 0.00000 0.01243 0.01082 1.90973 A45 2.03099 -0.00044 0.00000 -0.00901 -0.00825 2.02274 A46 2.35328 -0.00004 0.00000 -0.00337 -0.00260 2.35068 A47 1.90031 0.00012 0.00000 -0.01135 -0.01301 1.88730 A48 2.02825 -0.00021 0.00000 0.00580 0.00645 2.03470 A49 2.35462 0.00009 0.00000 0.00564 0.00630 2.36092 D1 -2.92923 -0.00018 0.00000 -0.01879 -0.01755 -2.94678 D2 0.58753 -0.00014 0.00000 0.00168 0.00231 0.58985 D3 -1.14373 0.00001 0.00000 -0.02363 -0.02015 -1.16388 D4 0.08332 -0.00080 0.00000 0.00578 0.00519 0.08851 D5 -2.68310 -0.00076 0.00000 0.02624 0.02505 -2.65805 D6 1.86882 -0.00062 0.00000 0.00093 0.00259 1.87141 D7 0.00796 -0.00007 0.00000 -0.01871 -0.01869 -0.01073 D8 3.02236 -0.00100 0.00000 0.00757 0.00719 3.02955 D9 -3.00947 0.00103 0.00000 -0.02869 -0.02854 -3.03802 D10 0.00493 0.00011 0.00000 -0.00240 -0.00266 0.00227 D11 -0.57823 -0.00041 0.00000 0.02486 0.02447 -0.55376 D12 -2.74615 -0.00008 0.00000 0.01734 0.01762 -2.72853 D13 1.52012 0.00003 0.00000 0.02089 0.02093 1.54106 D14 2.92301 -0.00004 0.00000 0.04319 0.04245 2.96546 D15 0.75509 0.00029 0.00000 0.03567 0.03561 0.79069 D16 -1.26183 0.00040 0.00000 0.03922 0.03892 -1.22290 D17 1.18492 -0.00076 0.00000 0.00639 0.00483 1.18975 D18 -0.98301 -0.00043 0.00000 -0.00113 -0.00202 -0.98502 D19 -2.99992 -0.00032 0.00000 0.00242 0.00130 -2.99862 D20 0.99660 0.00083 0.00000 0.13766 0.14021 1.13682 D21 -3.05707 0.00042 0.00000 0.11583 0.11625 -2.94082 D22 -0.95043 0.00095 0.00000 0.08630 0.08689 -0.86354 D23 3.12415 0.00024 0.00000 0.13783 0.13963 -3.01940 D24 -0.92952 -0.00017 0.00000 0.11601 0.11567 -0.81385 D25 1.17712 0.00036 0.00000 0.08648 0.08630 1.26342 D26 -1.11936 0.00143 0.00000 0.14604 0.14910 -0.97026 D27 1.11016 0.00102 0.00000 0.12422 0.12514 1.23529 D28 -3.06639 0.00155 0.00000 0.09468 0.09577 -2.97062 D29 2.93844 -0.00016 0.00000 0.03515 0.03241 2.97085 D30 -0.07534 0.00078 0.00000 0.00264 0.00174 -0.07360 D31 -0.58592 0.00006 0.00000 0.00166 0.00107 -0.58485 D32 2.68348 0.00099 0.00000 -0.03085 -0.02959 2.65389 D33 1.14375 -0.00016 0.00000 -0.00981 -0.01271 1.13105 D34 -1.87003 0.00077 0.00000 -0.04232 -0.04337 -1.91340 D35 2.70969 -0.00042 0.00000 0.03260 0.03248 2.74217 D36 -1.55628 -0.00043 0.00000 0.02953 0.02955 -1.52673 D37 0.54265 0.00018 0.00000 0.03071 0.03078 0.57343 D38 -0.79507 -0.00059 0.00000 -0.01773 -0.01876 -0.81382 D39 1.22214 -0.00060 0.00000 -0.02080 -0.02169 1.20045 D40 -2.96211 0.00002 0.00000 -0.01962 -0.02046 -2.98257 D41 0.93923 0.00073 0.00000 0.04999 0.05064 0.98988 D42 2.95644 0.00072 0.00000 0.04693 0.04771 3.00415 D43 -1.22781 0.00134 0.00000 0.04810 0.04894 -1.17887 D44 -1.00304 -0.00010 0.00000 0.12888 0.12542 -0.87762 D45 3.05494 0.00008 0.00000 0.12260 0.12147 -3.10677 D46 0.95816 -0.00088 0.00000 0.07595 0.07448 1.03264 D47 -3.13941 0.00043 0.00000 0.15911 0.15680 -2.98261 D48 0.91858 0.00061 0.00000 0.15283 0.15284 1.07142 D49 -1.17820 -0.00035 0.00000 0.10618 0.10585 -1.07235 D50 1.11798 -0.00132 0.00000 0.09571 0.09235 1.21033 D51 -1.10723 -0.00114 0.00000 0.08943 0.08840 -1.01883 D52 3.07918 -0.00210 0.00000 0.04278 0.04141 3.12058 D53 0.02515 -0.00027 0.00000 -0.04868 -0.04937 -0.02421 D54 2.19313 -0.00010 0.00000 -0.04476 -0.04548 2.14765 D55 -2.05692 -0.00038 0.00000 -0.04508 -0.04558 -2.10250 D56 -2.13772 -0.00037 0.00000 -0.06858 -0.06866 -2.20638 D57 0.03025 -0.00021 0.00000 -0.06465 -0.06477 -0.03452 D58 2.06339 -0.00049 0.00000 -0.06497 -0.06488 1.99851 D59 2.11166 -0.00001 0.00000 -0.05749 -0.05780 2.05386 D60 -2.00355 0.00015 0.00000 -0.05356 -0.05392 -2.05747 D61 0.02959 -0.00013 0.00000 -0.05388 -0.05402 -0.02443 D62 0.01973 -0.00035 0.00000 0.09225 0.09313 0.11287 D63 -3.12538 -0.00061 0.00000 0.10346 0.10429 -3.02109 D64 -0.03660 0.00077 0.00000 -0.10286 -0.10247 -0.13907 D65 3.10798 0.00059 0.00000 -0.12645 -0.12641 2.98157 D66 0.00257 0.00033 0.00000 -0.13421 -0.13510 -0.13254 D67 -1.76457 0.00013 0.00000 -0.09489 -0.09348 -1.85806 D68 1.86369 0.00031 0.00000 -0.07098 -0.06990 1.79379 D69 1.73954 0.00068 0.00000 -0.11364 -0.11568 1.62385 D70 -0.02760 0.00048 0.00000 -0.07433 -0.07407 -0.10167 D71 -2.68252 0.00066 0.00000 -0.05042 -0.05048 -2.73301 D72 -1.88824 0.00071 0.00000 -0.08070 -0.08303 -1.97127 D73 2.62781 0.00051 0.00000 -0.04138 -0.04141 2.58640 D74 -0.02711 0.00069 0.00000 -0.01747 -0.01783 -0.04494 D75 -1.96059 0.00013 0.00000 0.02734 0.02830 -1.93229 D76 1.18545 0.00044 0.00000 0.01319 0.01419 1.19964 D77 0.00553 -0.00022 0.00000 -0.04551 -0.04553 -0.04000 D78 -3.13161 0.00010 0.00000 -0.05966 -0.05964 3.09193 D79 2.69817 -0.00054 0.00000 -0.02648 -0.02689 2.67128 D80 -0.43898 -0.00022 0.00000 -0.04063 -0.04100 -0.47997 D81 1.98940 0.00013 0.00000 0.16048 0.15851 2.14790 D82 -1.15598 0.00036 0.00000 0.19036 0.18892 -0.96706 D83 0.04018 -0.00092 0.00000 0.07496 0.07534 0.11553 D84 -3.10519 -0.00070 0.00000 0.10484 0.10576 -2.99943 D85 -2.64877 -0.00041 0.00000 0.09518 0.09523 -2.55354 D86 0.48904 -0.00018 0.00000 0.12506 0.12564 0.61468 Item Value Threshold Converged? Maximum Force 0.006038 0.000450 NO RMS Force 0.001038 0.000300 NO Maximum Displacement 0.572010 0.001800 NO RMS Displacement 0.087918 0.001200 NO Predicted change in Energy=-1.829251D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.118424 -2.502041 0.042039 2 6 0 -0.761791 -2.597328 0.331224 3 6 0 -1.860283 -0.091452 0.218806 4 6 0 -2.683092 -1.212770 -0.022671 5 1 0 -2.649183 -3.427127 -0.219702 6 1 0 -3.718905 -1.039195 -0.345190 7 1 0 -2.264919 0.910588 0.007339 8 1 0 -0.229781 -3.556089 0.215383 9 6 0 -0.751091 -0.215795 1.203520 10 1 0 0.047595 0.548602 1.011508 11 1 0 -1.183259 0.028942 2.214873 12 6 0 -0.130619 -1.605317 1.250565 13 1 0 0.971014 -1.544227 1.047078 14 1 0 -0.245645 -2.011724 2.294996 15 8 0 -1.637395 -1.537723 -3.255080 16 6 0 -0.517731 -0.341438 -1.543176 17 6 0 -0.106416 -1.687681 -1.485393 18 1 0 0.058177 0.524933 -1.220464 19 1 0 0.887957 -2.041065 -1.189266 20 6 0 -1.514419 -0.268299 -2.649284 21 8 0 -2.218636 0.613894 -3.112870 22 6 0 -0.882374 -2.453157 -2.497850 23 8 0 -1.013972 -3.633193 -2.778408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390381 0.000000 3 C 2.430806 2.738381 0.000000 4 C 1.408991 2.394502 1.411623 0.000000 5 H 1.098179 2.134089 3.455629 2.223364 0.000000 6 H 2.202590 3.410255 2.161200 1.098661 2.619593 7 H 3.415948 3.830113 1.101151 2.164352 4.360616 8 H 2.169802 1.102578 3.829133 3.400964 2.461593 9 C 2.906124 2.536279 1.488432 2.496023 3.992614 10 H 3.864961 3.318850 2.162878 3.410074 4.959325 11 H 3.464335 3.259304 2.111194 2.966134 4.474428 12 C 2.493194 1.492532 2.519534 2.879296 3.438582 13 H 3.387054 2.150368 3.288287 3.821874 4.272689 14 H 2.970443 2.113230 3.256542 3.457030 3.755539 15 O 3.468759 3.840706 3.769517 3.412850 3.715788 16 C 3.121430 2.943123 2.229241 2.785667 3.976952 17 C 2.654129 2.134729 2.920322 3.000725 3.330662 18 H 3.936251 3.581703 2.476270 3.459606 4.893884 19 H 3.281301 2.311490 3.651914 3.847000 3.920789 20 C 3.549316 3.856715 2.894276 3.026040 4.143519 21 O 4.435373 4.929109 3.424323 3.619634 4.988550 22 C 2.825110 2.835311 3.730170 3.302674 3.043056 23 O 3.233302 3.287312 4.716297 4.029702 3.043576 6 7 8 9 10 6 H 0.000000 7 H 2.457643 0.000000 8 H 4.338547 4.912868 0.000000 9 C 3.447378 2.234113 3.522178 0.000000 10 H 4.306768 2.546980 4.190375 1.122083 0.000000 11 H 3.758237 2.611607 4.214206 1.126722 1.798092 12 C 3.967711 3.525709 2.210644 1.522488 2.174460 13 H 4.918212 4.192664 2.486204 2.180562 2.287772 14 H 4.469892 4.225014 2.590387 2.161517 2.878993 15 O 3.612295 4.126911 4.254327 4.734146 5.039416 16 C 3.488488 2.650346 3.675517 2.759453 2.763724 17 C 3.843263 3.693018 2.529587 3.132459 3.355472 18 H 4.180784 2.655749 4.335818 2.660694 2.232123 19 H 4.789508 4.481601 2.348973 3.426881 3.500856 20 C 3.280684 3.001778 4.546008 3.928044 4.063079 21 O 3.555779 3.134625 5.693994 4.633928 4.706437 22 C 3.831337 4.416128 3.000663 4.327027 4.710732 23 O 4.468337 5.474596 3.095753 5.253900 5.742629 11 12 13 14 15 11 H 0.000000 12 C 2.169964 0.000000 13 H 2.911958 1.121933 0.000000 14 H 2.247189 1.126603 1.804470 0.000000 15 O 5.707983 4.751398 5.031143 5.741515 0.000000 16 C 3.834454 3.090669 3.220633 4.194693 2.369675 17 C 4.218809 2.737304 2.755874 3.796805 2.344819 18 H 3.686287 3.267965 3.202568 4.345733 3.356959 19 H 4.490326 2.679580 2.292374 3.664150 3.301265 20 C 4.884470 4.348718 4.633407 5.393999 1.411931 21 O 5.458847 5.322055 5.668908 6.327051 2.233275 22 C 5.334895 3.915940 4.102160 4.855066 1.407648 23 O 6.194574 4.596218 4.789393 5.381349 2.237603 16 17 18 19 20 16 C 0.000000 17 C 1.408860 0.000000 18 H 1.089225 2.234488 0.000000 19 H 2.233819 1.096062 2.697009 0.000000 20 C 1.490709 2.313387 2.267995 3.323518 0.000000 21 O 2.503932 3.522413 2.961923 4.516634 1.220285 22 C 2.346002 1.487661 3.374221 2.239707 2.279477 23 O 3.550733 2.506105 4.568009 2.945773 3.404355 21 22 23 21 O 0.000000 22 C 3.401565 0.000000 23 O 4.427282 1.220047 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 0.921683 -0.890190 1.317269 2 6 0 1.401222 -1.334235 0.090066 3 6 0 1.226524 1.370833 0.478420 4 6 0 0.825082 0.501430 1.515561 5 1 0 0.550214 -1.645931 2.022155 6 1 0 0.362252 0.937760 2.411362 7 1 0 0.997084 2.443420 0.575611 8 1 0 1.327266 -2.398326 -0.189073 9 6 0 2.356577 0.963454 -0.400473 10 1 0 2.312252 1.494139 -1.388137 11 1 0 3.302966 1.312707 0.101394 12 6 0 2.439982 -0.539479 -0.628955 13 1 0 2.401371 -0.766646 -1.726971 14 1 0 3.440199 -0.901360 -0.257685 15 8 0 -2.230945 -0.086121 0.114479 16 6 0 -0.329753 0.779625 -1.004142 17 6 0 -0.264490 -0.627201 -1.042442 18 1 0 0.106304 1.466985 -1.727884 19 1 0 0.159318 -1.226435 -1.856479 20 6 0 -1.565423 1.108262 -0.237767 21 8 0 -2.092285 2.142718 0.138283 22 6 0 -1.407667 -1.165665 -0.257370 23 8 0 -1.749474 -2.271262 0.129076 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580231 0.8490062 0.6455033 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.6008757167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999177 -0.035988 0.000984 -0.018692 Ang= -4.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.467450853990E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-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 -0.002960763 0.013514973 0.003215354 2 6 0.001611384 0.005120933 0.003954176 3 6 -0.011339752 -0.023941342 -0.004483742 4 6 0.013538323 0.007260853 0.006650629 5 1 -0.006198274 0.003546894 -0.004059961 6 1 0.000066515 -0.004004071 -0.002996286 7 1 0.003670595 0.000388953 -0.000259706 8 1 -0.001056824 -0.000614908 0.000840282 9 6 -0.000234937 0.000969558 -0.002450244 10 1 -0.000653476 0.000431179 -0.001058924 11 1 0.000224995 -0.000068144 0.000388313 12 6 0.000402517 -0.001772388 0.000404304 13 1 0.000072750 0.000525880 -0.000133317 14 1 0.000962972 -0.000241097 0.000236514 15 8 -0.004309345 0.000080840 0.002662212 16 6 -0.006405519 -0.012742669 -0.002403245 17 6 0.011854450 0.001089055 0.003175775 18 1 -0.001605368 0.001263766 0.000422334 19 1 0.000627375 0.001475182 -0.000871490 20 6 0.000021464 0.002774127 0.001822632 21 8 0.000800651 0.000706636 -0.001081055 22 6 -0.001090105 0.004342793 -0.002180450 23 8 0.002000375 -0.000107004 -0.001794106 ------------------------------------------------------------------- Cartesian Forces: Max 0.023941342 RMS 0.005121934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019413175 RMS 0.002763011 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping 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 --- -0.06144 -0.00405 0.00315 0.00662 0.00878 Eigenvalues --- 0.01115 0.01241 0.01397 0.01659 0.01853 Eigenvalues --- 0.02481 0.02869 0.02967 0.03156 0.03315 Eigenvalues --- 0.03402 0.03553 0.03591 0.03703 0.03777 Eigenvalues --- 0.03949 0.04091 0.04539 0.04828 0.05122 Eigenvalues --- 0.05384 0.06057 0.06524 0.06823 0.07203 Eigenvalues --- 0.07403 0.08643 0.09675 0.09857 0.10354 Eigenvalues --- 0.11640 0.13764 0.15293 0.16963 0.20031 Eigenvalues --- 0.26340 0.27735 0.28550 0.29093 0.30172 Eigenvalues --- 0.30971 0.31855 0.32034 0.32281 0.32375 Eigenvalues --- 0.32515 0.32945 0.33794 0.34059 0.34669 Eigenvalues --- 0.35233 0.37523 0.39022 0.40751 0.48661 Eigenvalues --- 0.55464 1.10490 1.11381 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D69 D79 1 0.60064 0.54093 -0.16134 -0.14986 0.14032 A33 D32 D80 D5 D67 1 -0.13895 0.13336 0.12815 -0.11671 0.10953 RFO step: Lambda0=6.110241408D-05 Lambda=-8.56810160D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.901 Iteration 1 RMS(Cart)= 0.08916767 RMS(Int)= 0.00374065 Iteration 2 RMS(Cart)= 0.00456933 RMS(Int)= 0.00135237 Iteration 3 RMS(Cart)= 0.00001101 RMS(Int)= 0.00135233 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00135233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62744 0.00473 0.00000 0.01339 0.01399 2.64143 R2 2.66261 -0.01458 0.00000 -0.03115 -0.02922 2.63339 R3 2.07526 0.00098 0.00000 0.00290 0.00290 2.07816 R4 2.08357 -0.00006 0.00000 0.00004 0.00004 2.08361 R5 2.82048 -0.00334 0.00000 -0.00816 -0.00865 2.81183 R6 4.03405 0.00297 0.00000 0.02929 0.02894 4.06299 R7 2.66758 -0.01941 0.00000 -0.07735 -0.07610 2.59149 R8 2.08087 -0.00095 0.00000 0.00324 0.00324 2.08411 R9 2.81273 -0.00141 0.00000 0.00891 0.00863 2.82135 R10 4.21266 -0.00398 0.00000 -0.11634 -0.11654 4.09612 R11 2.07617 0.00018 0.00000 0.00416 0.00416 2.08033 R12 2.12043 0.00001 0.00000 -0.00057 -0.00057 2.11986 R13 2.12920 0.00025 0.00000 0.00066 0.00066 2.12985 R14 2.87708 -0.00245 0.00000 0.00245 0.00147 2.87855 R15 2.12015 0.00012 0.00000 0.00271 0.00271 2.12286 R16 2.12897 0.00021 0.00000 -0.00205 -0.00205 2.12692 R17 2.66816 -0.00220 0.00000 -0.00356 -0.00322 2.66494 R18 2.66007 -0.00011 0.00000 -0.00012 0.00010 2.66017 R19 2.66236 -0.00555 0.00000 -0.01223 -0.01359 2.64877 R20 2.05834 0.00028 0.00000 0.00819 0.00819 2.06652 R21 2.81703 -0.00120 0.00000 -0.01123 -0.01125 2.80579 R22 2.07126 -0.00014 0.00000 -0.00024 -0.00024 2.07102 R23 2.81127 0.00186 0.00000 0.01709 0.01690 2.82817 R24 2.30600 0.00046 0.00000 0.00029 0.00029 2.30630 R25 2.30556 0.00030 0.00000 0.00062 0.00062 2.30618 A1 2.05251 0.00148 0.00000 0.01970 0.01835 2.07086 A2 2.05265 0.00709 0.00000 0.08320 0.08231 2.13496 A3 2.17265 -0.00867 0.00000 -0.10966 -0.10929 2.06335 A4 2.10429 0.00183 0.00000 -0.00996 -0.00882 2.09547 A5 2.08884 -0.00120 0.00000 0.00393 0.00387 2.09272 A6 1.66429 -0.00191 0.00000 -0.03003 -0.03125 1.63304 A7 2.02486 -0.00052 0.00000 0.00133 0.00042 2.02528 A8 1.70419 -0.00063 0.00000 0.03897 0.03999 1.74418 A9 1.68215 0.00231 0.00000 0.00456 0.00409 1.68624 A10 2.06668 0.00021 0.00000 0.00810 0.00850 2.07518 A11 2.07280 0.00277 0.00000 0.01897 0.01877 2.09157 A12 1.69789 0.00152 0.00000 0.03031 0.02929 1.72718 A13 2.06793 -0.00276 0.00000 -0.03359 -0.03390 2.03403 A14 1.74321 -0.00193 0.00000 0.00752 0.00799 1.75120 A15 1.63558 -0.00006 0.00000 -0.02206 -0.02236 1.61323 A16 2.07762 0.00149 0.00000 -0.01385 -0.01459 2.06303 A17 2.13635 -0.00503 0.00000 -0.07068 -0.07091 2.06544 A18 2.06492 0.00348 0.00000 0.07872 0.07790 2.14282 A19 1.93940 -0.00057 0.00000 -0.00513 -0.00461 1.93479 A20 1.86487 -0.00047 0.00000 0.00737 0.00736 1.87224 A21 1.98274 0.00075 0.00000 -0.00576 -0.00656 1.97618 A22 1.85318 0.00026 0.00000 -0.00158 -0.00169 1.85148 A23 1.91446 0.00030 0.00000 0.00520 0.00429 1.91875 A24 1.90374 -0.00032 0.00000 0.00027 0.00168 1.90541 A25 1.99899 -0.00483 0.00000 -0.01516 -0.01567 1.98332 A26 1.91740 0.00083 0.00000 -0.00290 -0.00320 1.91420 A27 1.86303 0.00241 0.00000 0.01127 0.01163 1.87466 A28 1.92289 0.00229 0.00000 -0.01018 -0.01123 1.91166 A29 1.89259 0.00042 0.00000 0.02111 0.02233 1.91492 A30 1.86297 -0.00091 0.00000 -0.00214 -0.00213 1.86085 A31 1.88301 -0.00170 0.00000 -0.00199 -0.00274 1.88027 A32 1.82406 0.00140 0.00000 0.04905 0.04597 1.87003 A33 1.56585 -0.00018 0.00000 0.02615 0.02729 1.59314 A34 1.75007 -0.00241 0.00000 -0.06873 -0.06716 1.68290 A35 2.20624 -0.00074 0.00000 -0.02225 -0.02175 2.18449 A36 1.84680 0.00361 0.00000 0.03799 0.03778 1.88458 A37 2.13450 -0.00252 0.00000 -0.02332 -0.02354 2.11096 A38 1.93099 -0.00386 0.00000 -0.06661 -0.06854 1.86244 A39 1.48190 0.00218 0.00000 0.03044 0.03073 1.51263 A40 1.77191 0.00300 0.00000 0.08549 0.08605 1.85796 A41 2.19448 0.00193 0.00000 0.00394 0.00578 2.20026 A42 1.88756 -0.00333 0.00000 -0.03780 -0.03725 1.85030 A43 2.08424 0.00104 0.00000 0.01388 0.01067 2.09491 A44 1.90973 -0.00042 0.00000 -0.01355 -0.01411 1.89562 A45 2.02274 0.00025 0.00000 0.00724 0.00748 2.03022 A46 2.35068 0.00017 0.00000 0.00627 0.00656 2.35724 A47 1.88730 0.00201 0.00000 0.01869 0.01810 1.90540 A48 2.03470 -0.00104 0.00000 -0.00873 -0.00847 2.02623 A49 2.36092 -0.00099 0.00000 -0.00987 -0.00956 2.35136 D1 -2.94678 0.00060 0.00000 -0.02543 -0.02490 -2.97168 D2 0.58985 0.00040 0.00000 -0.01212 -0.01212 0.57773 D3 -1.16388 -0.00092 0.00000 -0.00031 0.00102 -1.16286 D4 0.08851 -0.00089 0.00000 -0.09896 -0.10099 -0.01248 D5 -2.65805 -0.00109 0.00000 -0.08565 -0.08821 -2.74625 D6 1.87141 -0.00242 0.00000 -0.07384 -0.07507 1.79634 D7 -0.01073 -0.00003 0.00000 -0.02260 -0.02285 -0.03358 D8 3.02955 -0.00056 0.00000 -0.08607 -0.08202 2.94753 D9 -3.03802 0.00047 0.00000 0.04288 0.03768 -3.00033 D10 0.00227 -0.00006 0.00000 -0.02059 -0.02149 -0.01923 D11 -0.55376 0.00200 0.00000 0.07896 0.07807 -0.47569 D12 -2.72853 0.00192 0.00000 0.10628 0.10682 -2.62171 D13 1.54106 0.00127 0.00000 0.10415 0.10463 1.64569 D14 2.96546 0.00128 0.00000 0.09421 0.09244 3.05790 D15 0.79069 0.00120 0.00000 0.12153 0.12118 0.91188 D16 -1.22290 0.00055 0.00000 0.11939 0.11900 -1.10390 D17 1.18975 0.00089 0.00000 0.04737 0.04473 1.23448 D18 -0.98502 0.00082 0.00000 0.07469 0.07348 -0.91154 D19 -2.99862 0.00017 0.00000 0.07256 0.07130 -2.92732 D20 1.13682 -0.00443 0.00000 0.08572 0.08269 1.21951 D21 -2.94082 -0.00211 0.00000 0.09112 0.08922 -2.85159 D22 -0.86354 -0.00061 0.00000 0.11183 0.11271 -0.75083 D23 -3.01940 -0.00308 0.00000 0.07654 0.07391 -2.94550 D24 -0.81385 -0.00076 0.00000 0.08194 0.08044 -0.73341 D25 1.26342 0.00073 0.00000 0.10266 0.10392 1.36735 D26 -0.97026 -0.00325 0.00000 0.08649 0.08369 -0.88657 D27 1.23529 -0.00093 0.00000 0.09188 0.09022 1.32551 D28 -2.97062 0.00056 0.00000 0.11260 0.11370 -2.85692 D29 2.97085 0.00002 0.00000 0.02390 0.02367 2.99452 D30 -0.07360 0.00102 0.00000 0.09325 0.09459 0.02099 D31 -0.58485 -0.00007 0.00000 -0.00104 -0.00158 -0.58643 D32 2.65389 0.00093 0.00000 0.06831 0.06934 2.72323 D33 1.13105 0.00131 0.00000 -0.00527 -0.00627 1.12477 D34 -1.91340 0.00231 0.00000 0.06408 0.06464 -1.84876 D35 2.74217 0.00092 0.00000 0.05890 0.05881 2.80099 D36 -1.52673 0.00066 0.00000 0.05857 0.05859 -1.46815 D37 0.57343 0.00040 0.00000 0.06045 0.06170 0.63513 D38 -0.81382 0.00154 0.00000 0.04389 0.04389 -0.76993 D39 1.20045 0.00128 0.00000 0.04355 0.04366 1.24412 D40 -2.98257 0.00102 0.00000 0.04544 0.04678 -2.93579 D41 0.98988 -0.00126 0.00000 0.03337 0.03480 1.02468 D42 3.00415 -0.00152 0.00000 0.03304 0.03458 3.03873 D43 -1.17887 -0.00178 0.00000 0.03492 0.03769 -1.14118 D44 -0.87762 -0.00179 0.00000 0.09472 0.09795 -0.77966 D45 -3.10677 -0.00122 0.00000 0.10014 0.10061 -3.00616 D46 1.03264 0.00166 0.00000 0.12606 0.12653 1.15917 D47 -2.98261 -0.00195 0.00000 0.07593 0.07819 -2.90442 D48 1.07142 -0.00138 0.00000 0.08135 0.08084 1.15226 D49 -1.07235 0.00150 0.00000 0.10727 0.10677 -0.96559 D50 1.21033 0.00125 0.00000 0.11446 0.11698 1.32731 D51 -1.01883 0.00181 0.00000 0.11988 0.11963 -0.89919 D52 3.12058 0.00469 0.00000 0.14580 0.14556 -3.01704 D53 -0.02421 0.00113 0.00000 -0.07809 -0.07768 -0.10190 D54 2.14765 0.00041 0.00000 -0.10166 -0.10212 2.04552 D55 -2.10250 0.00083 0.00000 -0.09771 -0.09818 -2.20068 D56 -2.20638 0.00109 0.00000 -0.07111 -0.07009 -2.27648 D57 -0.03452 0.00038 0.00000 -0.09467 -0.09454 -0.12906 D58 1.99851 0.00079 0.00000 -0.09072 -0.09059 1.90792 D59 2.05386 0.00080 0.00000 -0.07227 -0.07142 1.98244 D60 -2.05747 0.00008 0.00000 -0.09584 -0.09586 -2.15333 D61 -0.02443 0.00050 0.00000 -0.09189 -0.09191 -0.11635 D62 0.11287 -0.00111 0.00000 -0.04768 -0.04579 0.06708 D63 -3.02109 -0.00138 0.00000 -0.04260 -0.04027 -3.06136 D64 -0.13907 0.00113 0.00000 0.02240 0.02145 -0.11762 D65 2.98157 0.00040 0.00000 0.02587 0.02409 3.00566 D66 -0.13254 -0.00041 0.00000 -0.12773 -0.12737 -0.25991 D67 -1.85806 -0.00121 0.00000 -0.11766 -0.11670 -1.97476 D68 1.79379 -0.00052 0.00000 -0.07964 -0.07812 1.71567 D69 1.62385 0.00018 0.00000 -0.06333 -0.06450 1.55935 D70 -0.10167 -0.00063 0.00000 -0.05326 -0.05383 -0.15550 D71 -2.73301 0.00006 0.00000 -0.01524 -0.01525 -2.74826 D72 -1.97127 0.00048 0.00000 -0.08348 -0.08453 -2.05580 D73 2.58640 -0.00033 0.00000 -0.07341 -0.07386 2.51254 D74 -0.04494 0.00036 0.00000 -0.03539 -0.03528 -0.08021 D75 -1.93229 -0.00127 0.00000 0.01314 0.01733 -1.91496 D76 1.19964 -0.00094 0.00000 0.00668 0.01030 1.20994 D77 -0.04000 0.00040 0.00000 0.05218 0.05170 0.01171 D78 3.09193 0.00073 0.00000 0.04572 0.04467 3.13661 D79 2.67128 0.00116 0.00000 0.03243 0.03228 2.70356 D80 -0.47997 0.00149 0.00000 0.02598 0.02525 -0.45472 D81 2.14790 -0.00517 0.00000 -0.04092 -0.04486 2.10304 D82 -0.96706 -0.00425 0.00000 -0.04548 -0.04835 -1.01541 D83 0.11553 -0.00093 0.00000 0.00865 0.00883 0.12435 D84 -2.99943 -0.00001 0.00000 0.00409 0.00534 -2.99409 D85 -2.55354 -0.00070 0.00000 0.04593 0.04506 -2.50848 D86 0.61468 0.00022 0.00000 0.04136 0.04157 0.65626 Item Value Threshold Converged? Maximum Force 0.019413 0.000450 NO RMS Force 0.002763 0.000300 NO Maximum Displacement 0.300865 0.001800 NO RMS Displacement 0.089555 0.001200 NO Predicted change in Energy=-6.493163D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.086326 -2.516553 0.092077 2 6 0 -0.724941 -2.593226 0.399573 3 6 0 -1.884546 -0.153508 0.156337 4 6 0 -2.669129 -1.258902 -0.051381 5 1 0 -2.672783 -3.398355 -0.204349 6 1 0 -3.684537 -1.198406 -0.472313 7 1 0 -2.290640 0.842061 -0.089105 8 1 0 -0.203809 -3.564131 0.360946 9 6 0 -0.795336 -0.196736 1.176529 10 1 0 -0.041632 0.613052 0.990595 11 1 0 -1.263006 0.035383 2.175375 12 6 0 -0.097221 -1.548445 1.253044 13 1 0 0.983761 -1.429289 0.971548 14 1 0 -0.114063 -1.925028 2.313557 15 8 0 -1.692870 -1.438184 -3.223301 16 6 0 -0.488184 -0.418247 -1.480263 17 6 0 -0.114403 -1.769124 -1.490076 18 1 0 0.133129 0.404466 -1.115598 19 1 0 0.883350 -2.164116 -1.267478 20 6 0 -1.470923 -0.206707 -2.572957 21 8 0 -2.102452 0.749089 -2.993791 22 6 0 -0.964084 -2.425062 -2.532960 23 8 0 -1.162547 -3.578691 -2.878033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397784 0.000000 3 C 2.372515 2.712208 0.000000 4 C 1.393530 2.400760 1.371355 0.000000 5 H 1.099716 2.192497 3.358638 2.144918 0.000000 6 H 2.147167 3.385988 2.174163 1.100862 2.436232 7 H 3.369697 3.806760 1.102865 2.135116 4.259160 8 H 2.171078 1.102600 3.807768 3.400280 2.538282 9 C 2.867794 2.520275 1.492997 2.479327 3.960050 10 H 3.844806 3.331132 2.163315 3.390231 4.943909 11 H 3.395639 3.217542 2.120968 2.934416 4.409208 12 C 2.498323 1.487956 2.518561 2.898288 3.489940 13 H 3.373580 2.145126 3.243358 3.797239 4.316279 14 H 3.028976 2.117308 3.305524 3.544717 3.880411 15 O 3.508477 3.923802 3.620647 3.323597 3.730491 16 C 3.070700 2.884506 2.167573 2.739512 3.909152 17 C 2.636349 2.150041 2.907627 2.976037 3.294358 18 H 3.862229 3.466726 2.449524 3.428120 4.813000 19 H 3.285053 2.355800 3.705541 3.862436 3.911479 20 C 3.580015 3.884314 2.760970 2.983480 4.152275 21 O 4.493023 4.958178 3.284124 3.607066 5.030661 22 C 2.856329 2.947070 3.638616 3.228830 3.047848 23 O 3.286801 3.450412 4.632555 3.954892 3.076023 6 7 8 9 10 6 H 0.000000 7 H 2.500661 0.000000 8 H 4.290273 4.896115 0.000000 9 C 3.474120 2.217400 3.514888 0.000000 10 H 4.323452 2.505242 4.227484 1.121783 0.000000 11 H 3.794246 2.614313 4.167800 1.127070 1.796987 12 C 3.996026 3.510979 2.206851 1.523266 2.178081 13 H 4.891937 4.123799 2.518076 2.174027 2.285377 14 H 4.586647 4.262283 2.550961 2.178063 2.863097 15 O 3.404727 3.921738 4.425356 4.658891 4.969012 16 C 3.441117 2.602412 3.656160 2.683646 2.714430 17 C 3.755984 3.676549 2.579986 3.169678 3.440027 18 H 4.190178 2.668302 4.247761 2.545062 2.123700 19 H 4.736082 4.527679 2.407015 3.558334 3.696910 20 C 3.208778 2.818044 4.635262 3.809877 3.926039 21 O 3.557188 2.912260 5.784719 4.471544 4.487852 22 C 3.626543 4.290253 3.201591 4.330615 4.743048 23 O 4.220626 5.347314 3.377925 5.292631 5.813213 11 12 13 14 15 11 H 0.000000 12 C 2.172156 0.000000 13 H 2.939801 1.123370 0.000000 14 H 2.276483 1.125516 1.803320 0.000000 15 O 5.612654 4.753516 4.976061 5.778100 0.000000 16 C 3.764283 2.983483 3.033184 4.099198 2.351536 17 C 4.243945 2.752036 2.716807 3.806827 2.367519 18 H 3.593873 3.078537 2.905583 4.152921 3.342461 19 H 4.614962 2.773735 2.358663 3.725025 3.314985 20 C 4.759044 4.280842 4.481483 5.354597 1.410228 21 O 5.285293 5.228310 5.476673 6.266780 2.237095 22 C 5.320862 3.981676 4.131252 4.945836 1.407703 23 O 6.213579 4.724682 4.903656 5.548561 2.232089 16 17 18 19 20 16 C 0.000000 17 C 1.401669 0.000000 18 H 1.093557 2.219459 0.000000 19 H 2.230345 1.095937 2.680207 0.000000 20 C 1.484758 2.335364 2.251757 3.328411 0.000000 21 O 2.501860 3.543288 2.940101 4.514635 1.220441 22 C 2.315590 1.496603 3.349481 2.254451 2.275870 23 O 3.520928 2.509894 4.544282 2.963208 3.399771 21 22 23 21 O 0.000000 22 C 3.403451 0.000000 23 O 4.430181 1.220378 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 0.966307 -0.973261 1.262770 2 6 0 1.479930 -1.341492 0.016015 3 6 0 1.131029 1.290250 0.571241 4 6 0 0.770942 0.380044 1.531698 5 1 0 0.556137 -1.708551 1.970220 6 1 0 0.198793 0.656965 2.430507 7 1 0 0.854785 2.348909 0.709954 8 1 0 1.494373 -2.402416 -0.283919 9 6 0 2.306861 1.017197 -0.307337 10 1 0 2.264738 1.643539 -1.237025 11 1 0 3.226978 1.350109 0.251987 12 6 0 2.451335 -0.453248 -0.677822 13 1 0 2.345491 -0.572505 -1.789817 14 1 0 3.484654 -0.811929 -0.412520 15 8 0 -2.213836 -0.022335 0.126178 16 6 0 -0.274905 0.721117 -0.977246 17 6 0 -0.266216 -0.678685 -1.049036 18 1 0 0.206329 1.391513 -1.694778 19 1 0 0.097477 -1.279322 -1.890488 20 6 0 -1.500744 1.135056 -0.248907 21 8 0 -1.986486 2.202846 0.087776 22 6 0 -1.447757 -1.140189 -0.254809 23 8 0 -1.853485 -2.225142 0.129357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2646985 0.8585886 0.6519361 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9599134702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 -0.013025 0.003523 0.004079 Ang= -1.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.478006357463E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-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 0.005515601 -0.007966898 0.000604361 2 6 -0.010614215 -0.002448301 -0.002212220 3 6 0.010014156 0.022502131 0.007237386 4 6 -0.013485958 -0.015281060 -0.002711579 5 1 0.002823485 -0.003404219 0.000508186 6 1 -0.000696130 0.003234962 -0.000009536 7 1 0.002984627 0.001921836 -0.001319331 8 1 -0.000310750 0.000368317 -0.000885842 9 6 -0.000944142 -0.000456757 0.002931555 10 1 -0.000361402 0.000149896 -0.000393341 11 1 0.000054036 -0.000344094 -0.000247412 12 6 0.002288009 0.001610248 -0.000955614 13 1 0.000098309 -0.000319452 0.000176560 14 1 -0.000228441 0.000939045 0.000253484 15 8 -0.002371670 -0.000491589 0.002182555 16 6 0.001522023 0.008940610 -0.000642256 17 6 0.003448444 -0.006030096 -0.002716522 18 1 -0.001169000 0.000803853 -0.000854256 19 1 -0.001574675 -0.000082795 0.000502712 20 6 -0.001421626 -0.000851608 0.000342591 21 8 0.000968327 0.000121540 -0.000922677 22 6 0.001515752 -0.003088928 0.000474877 23 8 0.001945240 0.000173358 -0.001343679 ------------------------------------------------------------------- Cartesian Forces: Max 0.022502131 RMS 0.004728124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022210990 RMS 0.002430725 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping 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 --- -0.06127 -0.00415 0.00400 0.00667 0.00874 Eigenvalues --- 0.01076 0.01243 0.01412 0.01646 0.01850 Eigenvalues --- 0.02472 0.02876 0.02900 0.03146 0.03340 Eigenvalues --- 0.03375 0.03554 0.03593 0.03700 0.03765 Eigenvalues --- 0.03951 0.04098 0.04524 0.04892 0.05120 Eigenvalues --- 0.05362 0.06052 0.06499 0.07085 0.07223 Eigenvalues --- 0.07410 0.08640 0.09781 0.10035 0.10431 Eigenvalues --- 0.11644 0.13701 0.15295 0.16966 0.20134 Eigenvalues --- 0.26354 0.28310 0.28707 0.29178 0.30164 Eigenvalues --- 0.31021 0.31856 0.32061 0.32282 0.32376 Eigenvalues --- 0.32510 0.32994 0.33796 0.34079 0.34998 Eigenvalues --- 0.35241 0.37513 0.39027 0.40814 0.48647 Eigenvalues --- 0.56160 1.10492 1.11382 Eigenvectors required to have negative eigenvalues: R10 R6 D71 A33 D69 1 0.60189 0.53800 -0.15862 -0.14474 -0.14343 D79 D32 D80 D5 D67 1 0.14135 0.13497 0.12920 -0.11684 0.11360 RFO step: Lambda0=5.998916047D-07 Lambda=-6.53988270D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06244771 RMS(Int)= 0.00285822 Iteration 2 RMS(Cart)= 0.00344761 RMS(Int)= 0.00089326 Iteration 3 RMS(Cart)= 0.00000479 RMS(Int)= 0.00089325 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64143 -0.00507 0.00000 -0.04848 -0.04846 2.59297 R2 2.63339 0.00823 0.00000 0.00297 0.00266 2.63605 R3 2.07816 0.00109 0.00000 0.00854 0.00854 2.08670 R4 2.08361 -0.00044 0.00000 0.00185 0.00185 2.08546 R5 2.81183 0.00532 0.00000 0.00212 0.00218 2.81401 R6 4.06299 0.00169 0.00000 0.06741 0.06819 4.13118 R7 2.59149 0.02221 0.00000 0.11113 0.11083 2.70232 R8 2.08411 0.00093 0.00000 -0.00330 -0.00330 2.08082 R9 2.82135 -0.00088 0.00000 -0.00565 -0.00582 2.81553 R10 4.09612 0.00174 0.00000 -0.04521 -0.04578 4.05034 R11 2.08033 0.00082 0.00000 -0.00051 -0.00051 2.07982 R12 2.11986 -0.00007 0.00000 -0.00040 -0.00040 2.11947 R13 2.12985 -0.00031 0.00000 -0.00152 -0.00152 2.12833 R14 2.87855 0.00201 0.00000 -0.00896 -0.00895 2.86960 R15 2.12286 0.00002 0.00000 0.00138 0.00138 2.12424 R16 2.12692 -0.00007 0.00000 -0.00302 -0.00302 2.12389 R17 2.66494 0.00214 0.00000 0.00089 0.00134 2.66629 R18 2.66017 0.00141 0.00000 0.00617 0.00670 2.66688 R19 2.64877 0.00776 0.00000 0.04070 0.04043 2.68920 R20 2.06652 -0.00034 0.00000 -0.00185 -0.00185 2.06467 R21 2.80579 0.00044 0.00000 0.00208 0.00184 2.80763 R22 2.07102 -0.00130 0.00000 -0.00916 -0.00916 2.06187 R23 2.82817 -0.00127 0.00000 -0.00948 -0.00959 2.81858 R24 2.30630 -0.00009 0.00000 0.00075 0.00075 2.30704 R25 2.30618 -0.00010 0.00000 0.00013 0.00013 2.30631 A1 2.07086 -0.00092 0.00000 -0.02689 -0.02762 2.04325 A2 2.13496 -0.00400 0.00000 -0.06691 -0.06659 2.06837 A3 2.06335 0.00494 0.00000 0.09136 0.09150 2.15486 A4 2.09547 -0.00225 0.00000 -0.00137 -0.00140 2.09407 A5 2.09272 0.00194 0.00000 0.06246 0.06228 2.15500 A6 1.63304 0.00287 0.00000 0.02726 0.02811 1.66115 A7 2.02528 0.00028 0.00000 -0.05322 -0.05310 1.97218 A8 1.74418 -0.00029 0.00000 -0.00862 -0.00995 1.73423 A9 1.68624 -0.00255 0.00000 -0.03635 -0.03782 1.64842 A10 2.07518 0.00178 0.00000 0.02850 0.02848 2.10366 A11 2.09157 -0.00190 0.00000 -0.03327 -0.03438 2.05719 A12 1.72718 -0.00160 0.00000 0.00658 0.00741 1.73459 A13 2.03403 0.00061 0.00000 0.00204 0.00319 2.03722 A14 1.75120 -0.00047 0.00000 -0.02663 -0.02622 1.72499 A15 1.61323 0.00084 0.00000 0.02403 0.02339 1.63661 A16 2.06303 -0.00163 0.00000 -0.00061 -0.00179 2.06124 A17 2.06544 0.00399 0.00000 0.07667 0.07633 2.14177 A18 2.14282 -0.00246 0.00000 -0.08221 -0.08159 2.06123 A19 1.93479 -0.00070 0.00000 -0.00416 -0.00262 1.93217 A20 1.87224 0.00104 0.00000 0.00664 0.00718 1.87942 A21 1.97618 -0.00105 0.00000 -0.01224 -0.01574 1.96044 A22 1.85148 -0.00005 0.00000 0.00615 0.00562 1.85711 A23 1.91875 0.00074 0.00000 0.00624 0.00743 1.92618 A24 1.90541 0.00010 0.00000 -0.00141 -0.00060 1.90482 A25 1.98332 0.00352 0.00000 -0.00432 -0.00813 1.97519 A26 1.91420 -0.00068 0.00000 -0.01745 -0.01681 1.89739 A27 1.87466 -0.00102 0.00000 0.02032 0.02196 1.89663 A28 1.91166 -0.00133 0.00000 0.00036 0.00185 1.91351 A29 1.91492 -0.00118 0.00000 -0.00053 -0.00002 1.91491 A30 1.86085 0.00052 0.00000 0.00234 0.00188 1.86272 A31 1.88027 0.00240 0.00000 0.01224 0.00975 1.89003 A32 1.87003 0.00045 0.00000 0.04074 0.04043 1.91046 A33 1.59314 -0.00148 0.00000 -0.00729 -0.00772 1.58542 A34 1.68290 0.00159 0.00000 -0.02350 -0.02245 1.66046 A35 2.18449 0.00074 0.00000 0.00011 -0.00004 2.18445 A36 1.88458 -0.00204 0.00000 -0.01191 -0.01237 1.87221 A37 2.11096 0.00122 0.00000 0.00705 0.00760 2.11856 A38 1.86244 0.00049 0.00000 -0.06511 -0.06455 1.79789 A39 1.51263 0.00101 0.00000 0.04450 0.04405 1.55668 A40 1.85796 -0.00161 0.00000 0.02016 0.02017 1.87813 A41 2.20026 -0.00130 0.00000 -0.00321 -0.00279 2.19747 A42 1.85030 0.00172 0.00000 0.00644 0.00591 1.85621 A43 2.09491 -0.00059 0.00000 -0.00439 -0.00443 2.09048 A44 1.89562 -0.00032 0.00000 0.00475 0.00240 1.89802 A45 2.03022 -0.00002 0.00000 -0.00125 -0.00009 2.03012 A46 2.35724 0.00034 0.00000 -0.00336 -0.00221 2.35503 A47 1.90540 -0.00158 0.00000 0.00065 -0.00163 1.90377 A48 2.02623 0.00109 0.00000 0.00116 0.00218 2.02841 A49 2.35136 0.00049 0.00000 -0.00138 -0.00036 2.35100 D1 -2.97168 -0.00091 0.00000 -0.02712 -0.02619 -2.99786 D2 0.57773 -0.00090 0.00000 -0.03691 -0.03687 0.54086 D3 -1.16286 0.00004 0.00000 -0.02087 -0.02094 -1.18380 D4 -0.01248 -0.00022 0.00000 -0.03319 -0.03231 -0.04478 D5 -2.74625 -0.00022 0.00000 -0.04298 -0.04299 -2.78924 D6 1.79634 0.00073 0.00000 -0.02694 -0.02706 1.76928 D7 -0.03358 0.00037 0.00000 0.01049 0.01027 -0.02331 D8 2.94753 -0.00058 0.00000 -0.03845 -0.04130 2.90623 D9 -3.00033 0.00063 0.00000 0.03244 0.03413 -2.96620 D10 -0.01923 -0.00033 0.00000 -0.01650 -0.01744 -0.03666 D11 -0.47569 -0.00142 0.00000 0.09982 0.10085 -0.37484 D12 -2.62171 -0.00168 0.00000 0.11556 0.11642 -2.50530 D13 1.64569 -0.00139 0.00000 0.11075 0.11116 1.75685 D14 3.05790 -0.00082 0.00000 0.08003 0.08135 3.13925 D15 0.91188 -0.00108 0.00000 0.09577 0.09692 1.00880 D16 -1.10390 -0.00079 0.00000 0.09096 0.09166 -1.01224 D17 1.23448 0.00080 0.00000 0.12238 0.12209 1.35657 D18 -0.91154 0.00054 0.00000 0.13812 0.13766 -0.77388 D19 -2.92732 0.00083 0.00000 0.13331 0.13241 -2.79492 D20 1.21951 0.00267 0.00000 0.05418 0.05470 1.27421 D21 -2.85159 0.00171 0.00000 0.05567 0.05530 -2.79629 D22 -0.75083 0.00123 0.00000 0.06691 0.06820 -0.68263 D23 -2.94550 0.00100 0.00000 0.05785 0.05825 -2.88725 D24 -0.73341 0.00004 0.00000 0.05934 0.05885 -0.67457 D25 1.36735 -0.00044 0.00000 0.07058 0.07175 1.43910 D26 -0.88657 0.00057 0.00000 -0.00886 -0.00744 -0.89401 D27 1.32551 -0.00039 0.00000 -0.00738 -0.00683 1.31868 D28 -2.85692 -0.00088 0.00000 0.00387 0.00607 -2.85085 D29 2.99452 -0.00158 0.00000 -0.03365 -0.03344 2.96108 D30 0.02099 -0.00121 0.00000 0.00165 0.00062 0.02161 D31 -0.58643 -0.00018 0.00000 -0.03988 -0.03952 -0.62595 D32 2.72323 0.00018 0.00000 -0.00458 -0.00547 2.71776 D33 1.12477 -0.00061 0.00000 -0.01562 -0.01640 1.10837 D34 -1.84876 -0.00024 0.00000 0.01968 0.01765 -1.83110 D35 2.80099 -0.00127 0.00000 0.10536 0.10492 2.90591 D36 -1.46815 -0.00110 0.00000 0.11429 0.11435 -1.35379 D37 0.63513 -0.00091 0.00000 0.10953 0.10882 0.74395 D38 -0.76993 0.00040 0.00000 0.10603 0.10575 -0.66418 D39 1.24412 0.00057 0.00000 0.11496 0.11518 1.35930 D40 -2.93579 0.00076 0.00000 0.11020 0.10965 -2.82614 D41 1.02468 0.00041 0.00000 0.08883 0.08891 1.11359 D42 3.03873 0.00058 0.00000 0.09776 0.09835 3.13708 D43 -1.14118 0.00077 0.00000 0.09300 0.09281 -1.04837 D44 -0.77966 0.00046 0.00000 0.04788 0.04789 -0.73177 D45 -3.00616 0.00015 0.00000 0.03991 0.03996 -2.96620 D46 1.15917 -0.00102 0.00000 0.03606 0.03518 1.19436 D47 -2.90442 -0.00078 0.00000 0.02358 0.02337 -2.88106 D48 1.15226 -0.00110 0.00000 0.01561 0.01544 1.16770 D49 -0.96559 -0.00227 0.00000 0.01177 0.01065 -0.95494 D50 1.32731 -0.00153 0.00000 0.01982 0.01889 1.34620 D51 -0.89919 -0.00185 0.00000 0.01185 0.01096 -0.88823 D52 -3.01704 -0.00301 0.00000 0.00801 0.00618 -3.01086 D53 -0.10190 -0.00124 0.00000 -0.15519 -0.15424 -0.25614 D54 2.04552 -0.00063 0.00000 -0.18068 -0.18024 1.86528 D55 -2.20068 -0.00146 0.00000 -0.17794 -0.17690 -2.37759 D56 -2.27648 -0.00011 0.00000 -0.14551 -0.14495 -2.42143 D57 -0.12906 0.00049 0.00000 -0.17100 -0.17095 -0.30001 D58 1.90792 -0.00033 0.00000 -0.16826 -0.16761 1.74031 D59 1.98244 -0.00053 0.00000 -0.15563 -0.15562 1.82682 D60 -2.15333 0.00008 0.00000 -0.18111 -0.18162 -2.33494 D61 -0.11635 -0.00074 0.00000 -0.17838 -0.17828 -0.29463 D62 0.06708 -0.00097 0.00000 -0.11916 -0.11966 -0.05258 D63 -3.06136 -0.00131 0.00000 -0.12823 -0.12898 3.09285 D64 -0.11762 0.00135 0.00000 0.11595 0.11618 -0.00144 D65 3.00566 0.00136 0.00000 0.13593 0.13635 -3.14118 D66 -0.25991 0.00257 0.00000 -0.01761 -0.01734 -0.27725 D67 -1.97476 0.00140 0.00000 -0.02354 -0.02328 -1.99803 D68 1.71567 0.00173 0.00000 -0.02058 -0.01998 1.69569 D69 1.55935 0.00134 0.00000 0.00562 0.00538 1.56472 D70 -0.15550 0.00018 0.00000 -0.00031 -0.00057 -0.15606 D71 -2.74826 0.00051 0.00000 0.00265 0.00273 -2.74553 D72 -2.05580 0.00140 0.00000 -0.00305 -0.00311 -2.05891 D73 2.51254 0.00023 0.00000 -0.00897 -0.00905 2.50349 D74 -0.08021 0.00056 0.00000 -0.00601 -0.00576 -0.08597 D75 -1.91496 -0.00045 0.00000 0.04519 0.04470 -1.87026 D76 1.20994 -0.00001 0.00000 0.05674 0.05653 1.26647 D77 0.01171 0.00016 0.00000 0.07715 0.07673 0.08844 D78 3.13661 0.00060 0.00000 0.08870 0.08857 -3.05801 D79 2.70356 0.00012 0.00000 0.06698 0.06646 2.77002 D80 -0.45472 0.00055 0.00000 0.07854 0.07829 -0.37643 D81 2.10304 -0.00071 0.00000 -0.12995 -0.12953 1.97351 D82 -1.01541 -0.00072 0.00000 -0.15524 -0.15502 -1.17042 D83 0.12435 -0.00132 0.00000 -0.06801 -0.06782 0.05653 D84 -2.99409 -0.00134 0.00000 -0.09330 -0.09330 -3.08740 D85 -2.50848 -0.00068 0.00000 -0.06542 -0.06511 -2.57359 D86 0.65626 -0.00070 0.00000 -0.09071 -0.09059 0.56566 Item Value Threshold Converged? Maximum Force 0.022211 0.000450 NO RMS Force 0.002431 0.000300 NO Maximum Displacement 0.314731 0.001800 NO RMS Displacement 0.062495 0.001200 NO Predicted change in Energy=-5.718142D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.117545 -2.542124 0.122371 2 6 0 -0.781178 -2.576332 0.431768 3 6 0 -1.873510 -0.131724 0.140393 4 6 0 -2.697872 -1.285031 -0.047284 5 1 0 -2.619065 -3.486502 -0.153233 6 1 0 -3.690229 -1.144473 -0.502011 7 1 0 -2.236531 0.867816 -0.145271 8 1 0 -0.242178 -3.539263 0.442955 9 6 0 -0.829322 -0.187260 1.201729 10 1 0 -0.103652 0.660430 1.088814 11 1 0 -1.341411 -0.037599 2.193614 12 6 0 -0.092567 -1.514996 1.217149 13 1 0 0.944053 -1.376594 0.805000 14 1 0 0.025451 -1.870854 2.276689 15 8 0 -1.760943 -1.433128 -3.155137 16 6 0 -0.472524 -0.440632 -1.452015 17 6 0 -0.110747 -1.815918 -1.505096 18 1 0 0.162356 0.362686 -1.070793 19 1 0 0.880815 -2.224910 -1.305066 20 6 0 -1.454031 -0.200393 -2.541202 21 8 0 -2.022073 0.783308 -2.988528 22 6 0 -0.969700 -2.435882 -2.555098 23 8 0 -1.120794 -3.569288 -2.981773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372142 0.000000 3 C 2.422789 2.693362 0.000000 4 C 1.394935 2.360226 1.430004 0.000000 5 H 1.104233 2.132713 3.449146 2.205428 0.000000 6 H 2.194678 3.374128 2.176881 1.100593 2.598872 7 H 3.422496 3.783276 1.101120 2.203902 4.371096 8 H 2.148037 1.103577 3.790002 3.369322 2.451086 9 C 2.893081 2.510542 1.489916 2.501322 3.990502 10 H 3.904629 3.371555 2.158567 3.435915 5.006699 11 H 3.341419 3.140562 2.123136 2.901326 4.362915 12 C 2.520728 1.489108 2.498921 2.905046 3.485395 13 H 3.346315 2.134267 3.151201 3.741442 4.250381 14 H 3.111932 2.133561 3.345802 3.627744 3.938059 15 O 3.478375 3.890083 3.544974 3.249388 3.736863 16 C 3.098556 2.864458 2.143350 2.763775 3.946112 17 C 2.683888 2.186127 2.941339 3.016666 3.303035 18 H 3.880658 3.433042 2.419951 3.455929 4.836783 19 H 3.335920 2.429468 3.749278 3.907991 3.894547 20 C 3.608126 3.864760 2.715074 2.990520 4.225898 21 O 4.554701 4.952315 3.263357 3.658640 5.160094 22 C 2.915077 2.996104 3.659466 3.255791 3.097283 23 O 3.418228 3.571213 4.704397 4.039336 3.201922 6 7 8 9 10 6 H 0.000000 7 H 2.507949 0.000000 8 H 4.303142 4.872966 0.000000 9 C 3.464647 2.215363 3.486603 0.000000 10 H 4.318788 2.472882 4.251322 1.121573 0.000000 11 H 3.742794 2.662968 4.066297 1.126263 1.799965 12 C 4.004494 3.482896 2.172421 1.518529 2.179237 13 H 4.820656 4.007056 2.493062 2.171812 2.308181 14 H 4.696283 4.299159 2.493550 2.172709 2.799128 15 O 3.293105 3.818353 4.437197 4.626271 5.014052 16 C 3.428050 2.555648 3.639434 2.689584 2.793602 17 C 3.777526 3.683816 2.604246 3.239718 3.586184 18 H 4.175817 2.620383 4.204793 2.539729 2.196204 19 H 4.765153 4.541797 2.458499 3.655216 3.876212 20 C 3.170200 2.737491 4.639163 3.794729 3.967562 21 O 3.561159 2.852586 5.798941 4.463509 4.507788 22 C 3.644747 4.280952 3.276441 4.380612 4.859556 23 O 4.316358 5.383169 3.535765 5.387463 5.957749 11 12 13 14 15 11 H 0.000000 12 C 2.166979 0.000000 13 H 2.990736 1.124101 0.000000 14 H 2.288239 1.123916 1.803883 0.000000 15 O 5.543703 4.680499 4.796132 5.734766 0.000000 16 C 3.769351 2.902251 2.824328 4.024518 2.354930 17 C 4.284554 2.738887 2.577237 3.784635 2.364806 18 H 3.616337 2.970750 2.674835 4.026547 3.356861 19 H 4.686510 2.795178 2.275086 3.699456 3.320928 20 C 4.738952 4.207965 4.281509 5.309555 1.410938 21 O 5.290726 5.166519 5.277682 6.241750 2.237975 22 C 5.332935 3.980860 4.009339 4.965456 1.411250 23 O 6.269460 4.786263 4.838507 5.643578 2.236745 16 17 18 19 20 16 C 0.000000 17 C 1.423063 0.000000 18 H 1.092576 2.238195 0.000000 19 H 2.244274 1.091092 2.695685 0.000000 20 C 1.485732 2.342616 2.256516 3.328394 0.000000 21 O 2.502000 3.551015 2.937066 4.506681 1.220835 22 C 2.333453 1.491530 3.364030 2.243100 2.287397 23 O 3.542443 2.505011 4.556176 2.936858 3.413885 21 22 23 21 O 0.000000 22 C 3.414460 0.000000 23 O 4.444935 1.220446 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 0.974594 -1.036187 1.279298 2 6 0 1.463672 -1.358719 0.038512 3 6 0 1.161233 1.267667 0.553123 4 6 0 0.796896 0.318811 1.559027 5 1 0 0.579728 -1.846486 1.917127 6 1 0 0.217718 0.676685 2.423772 7 1 0 0.884494 2.328260 0.658123 8 1 0 1.495436 -2.413439 -0.284660 9 6 0 2.352155 0.966266 -0.289914 10 1 0 2.388487 1.644992 -1.182067 11 1 0 3.270376 1.194541 0.321010 12 6 0 2.395056 -0.486678 -0.729283 13 1 0 2.138841 -0.558779 -1.821418 14 1 0 3.439116 -0.886725 -0.614882 15 8 0 -2.154629 0.057524 0.225328 16 6 0 -0.236593 0.712352 -0.973852 17 6 0 -0.316017 -0.706414 -1.050687 18 1 0 0.273272 1.354010 -1.696373 19 1 0 -0.003826 -1.319859 -1.897270 20 6 0 -1.436025 1.181799 -0.233324 21 8 0 -1.901893 2.274224 0.049542 22 6 0 -1.507919 -1.104426 -0.247183 23 8 0 -2.014221 -2.169253 0.067922 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2515742 0.8549287 0.6497960 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.2950097919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999847 -0.003217 -0.003387 0.016838 Ang= -2.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.458410622460E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-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 -0.019858622 0.006528139 -0.006458971 2 6 0.031549184 -0.008668636 0.004517274 3 6 -0.012965619 -0.028097495 -0.002852655 4 6 0.012898410 0.028680587 -0.001520174 5 1 -0.004413506 0.004540975 0.000554989 6 1 -0.000058953 -0.003342608 0.001929053 7 1 -0.001187763 -0.001461563 -0.000680483 8 1 -0.000171239 -0.002076354 -0.002639251 9 6 -0.002263518 0.001057251 0.002338966 10 1 0.000259726 -0.000123736 -0.000201069 11 1 -0.000225124 0.000363523 0.000134060 12 6 0.000893490 0.001912143 -0.001313148 13 1 0.000925979 0.000140915 0.001543875 14 1 -0.000744957 -0.000061946 0.000271065 15 8 0.001393456 -0.000525026 -0.000194000 16 6 0.000516135 -0.008708921 -0.001386311 17 6 -0.005916342 0.012066626 0.002638918 18 1 0.000486138 0.000351687 -0.001713738 19 1 -0.000144253 -0.000907882 0.002648044 20 6 -0.000838961 -0.004436239 0.000971869 21 8 0.000029155 -0.000560548 0.000099604 22 6 -0.000289745 0.002332297 0.001716568 23 8 0.000126928 0.000996811 -0.000404486 ------------------------------------------------------------------- Cartesian Forces: Max 0.031549184 RMS 0.007546582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027913968 RMS 0.003536690 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping 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 --- -0.06128 -0.00665 0.00366 0.00566 0.00896 Eigenvalues --- 0.01102 0.01258 0.01523 0.01653 0.01847 Eigenvalues --- 0.02475 0.02871 0.03052 0.03159 0.03371 Eigenvalues --- 0.03533 0.03563 0.03594 0.03707 0.03805 Eigenvalues --- 0.04028 0.04084 0.04527 0.04934 0.05176 Eigenvalues --- 0.05359 0.06060 0.06535 0.07063 0.07222 Eigenvalues --- 0.07411 0.08613 0.09814 0.10148 0.10542 Eigenvalues --- 0.11670 0.13691 0.15302 0.16834 0.20212 Eigenvalues --- 0.26410 0.28511 0.28949 0.29568 0.30242 Eigenvalues --- 0.31125 0.31862 0.32081 0.32282 0.32375 Eigenvalues --- 0.32494 0.33043 0.33813 0.34089 0.35256 Eigenvalues --- 0.35956 0.37492 0.38985 0.40931 0.48660 Eigenvalues --- 0.56346 1.10494 1.11389 Eigenvectors required to have negative eigenvalues: R10 R6 D71 A33 D79 1 -0.60551 -0.53468 0.15699 0.14668 -0.14049 D69 D32 D80 D5 D67 1 0.14015 -0.13521 -0.12753 0.11627 -0.11553 RFO step: Lambda0=3.918628293D-05 Lambda=-1.22033760D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.952 Iteration 1 RMS(Cart)= 0.07285663 RMS(Int)= 0.00336582 Iteration 2 RMS(Cart)= 0.00401360 RMS(Int)= 0.00096298 Iteration 3 RMS(Cart)= 0.00000479 RMS(Int)= 0.00096297 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59297 0.02253 0.00000 0.09912 0.09924 2.69221 R2 2.63605 -0.00292 0.00000 0.01680 0.01538 2.65142 R3 2.08670 -0.00202 0.00000 -0.01157 -0.01157 2.07513 R4 2.08546 0.00170 0.00000 -0.00611 -0.00611 2.07935 R5 2.81401 -0.00022 0.00000 0.00336 0.00414 2.81814 R6 4.13118 -0.00492 0.00000 -0.05114 -0.04945 4.08173 R7 2.70232 -0.02791 0.00000 -0.11175 -0.11307 2.58925 R8 2.08082 -0.00076 0.00000 0.00505 0.00505 2.08587 R9 2.81553 0.00265 0.00000 0.01167 0.01160 2.82714 R10 4.05034 0.00065 0.00000 0.06533 0.06416 4.11450 R11 2.07982 -0.00117 0.00000 0.00346 0.00346 2.08328 R12 2.11947 0.00009 0.00000 -0.00257 -0.00257 2.11689 R13 2.12833 0.00027 0.00000 0.00249 0.00249 2.13081 R14 2.86960 0.00133 0.00000 0.01238 0.01281 2.88241 R15 2.12424 0.00031 0.00000 0.00223 0.00223 2.12648 R16 2.12389 0.00020 0.00000 -0.00019 -0.00019 2.12370 R17 2.66629 -0.00329 0.00000 -0.00733 -0.00673 2.65956 R18 2.66688 -0.00363 0.00000 -0.01376 -0.01338 2.65350 R19 2.68920 -0.00898 0.00000 -0.03986 -0.03992 2.64928 R20 2.06467 -0.00006 0.00000 -0.00466 -0.00466 2.06001 R21 2.80763 -0.00057 0.00000 0.00924 0.00926 2.81689 R22 2.06187 0.00069 0.00000 0.00407 0.00407 2.06594 R23 2.81858 -0.00101 0.00000 -0.00364 -0.00400 2.81458 R24 2.30704 -0.00050 0.00000 -0.00026 -0.00026 2.30678 R25 2.30631 -0.00080 0.00000 -0.00003 -0.00003 2.30628 A1 2.04325 -0.00114 0.00000 0.03175 0.03153 2.07477 A2 2.06837 0.00668 0.00000 0.05495 0.05481 2.12318 A3 2.15486 -0.00556 0.00000 -0.08375 -0.08361 2.07124 A4 2.09407 0.00414 0.00000 0.01333 0.01280 2.10687 A5 2.15500 -0.00599 0.00000 -0.06431 -0.06448 2.09052 A6 1.66115 -0.00457 0.00000 -0.03513 -0.03573 1.62542 A7 1.97218 0.00221 0.00000 0.06070 0.06128 2.03346 A8 1.73423 0.00070 0.00000 0.00921 0.00926 1.74349 A9 1.64842 0.00300 0.00000 0.00033 -0.00185 1.64658 A10 2.10366 -0.00415 0.00000 -0.00650 -0.00807 2.09559 A11 2.05719 0.00397 0.00000 -0.00537 -0.00500 2.05219 A12 1.73459 0.00121 0.00000 -0.03179 -0.03161 1.70298 A13 2.03722 -0.00032 0.00000 0.01680 0.01816 2.05537 A14 1.72499 0.00062 0.00000 -0.03730 -0.03683 1.68816 A15 1.63661 -0.00049 0.00000 0.06145 0.05928 1.69589 A16 2.06124 0.00348 0.00000 -0.00474 -0.00704 2.05420 A17 2.14177 -0.00514 0.00000 -0.07962 -0.08022 2.06155 A18 2.06123 0.00189 0.00000 0.09710 0.09774 2.15897 A19 1.93217 0.00074 0.00000 0.01164 0.01201 1.94418 A20 1.87942 -0.00200 0.00000 -0.01686 -0.01566 1.86375 A21 1.96044 0.00196 0.00000 0.00206 -0.00069 1.95975 A22 1.85711 0.00033 0.00000 0.00483 0.00449 1.86160 A23 1.92618 -0.00254 0.00000 0.00408 0.00523 1.93141 A24 1.90482 0.00146 0.00000 -0.00646 -0.00617 1.89865 A25 1.97519 -0.00301 0.00000 0.00312 0.00161 1.97681 A26 1.89739 0.00075 0.00000 0.00517 0.00610 1.90350 A27 1.89663 0.00160 0.00000 0.00376 0.00373 1.90036 A28 1.91351 0.00099 0.00000 -0.00645 -0.00661 1.90690 A29 1.91491 0.00049 0.00000 0.00142 0.00244 1.91735 A30 1.86272 -0.00070 0.00000 -0.00757 -0.00781 1.85491 A31 1.89003 -0.00282 0.00000 -0.01261 -0.01334 1.87668 A32 1.91046 0.00050 0.00000 -0.02181 -0.02270 1.88776 A33 1.58542 0.00157 0.00000 -0.00016 0.00032 1.58574 A34 1.66046 -0.00230 0.00000 -0.01642 -0.01612 1.64434 A35 2.18445 -0.00094 0.00000 0.01513 0.01446 2.19890 A36 1.87221 0.00082 0.00000 -0.01476 -0.01517 1.85704 A37 2.11856 0.00009 0.00000 0.01863 0.01888 2.13744 A38 1.79789 0.00131 0.00000 0.05048 0.05143 1.84932 A39 1.55668 -0.00225 0.00000 -0.03064 -0.03260 1.52409 A40 1.87813 0.00061 0.00000 -0.04523 -0.04572 1.83241 A41 2.19747 0.00170 0.00000 0.02648 0.02648 2.22395 A42 1.85621 -0.00102 0.00000 0.01639 0.01666 1.87288 A43 2.09048 -0.00028 0.00000 -0.02913 -0.03017 2.06031 A44 1.89802 0.00082 0.00000 0.01049 0.00955 1.90757 A45 2.03012 -0.00069 0.00000 -0.00393 -0.00351 2.02661 A46 2.35503 -0.00013 0.00000 -0.00650 -0.00608 2.34895 A47 1.90377 0.00222 0.00000 0.00049 -0.00103 1.90275 A48 2.02841 -0.00169 0.00000 0.00019 0.00082 2.02924 A49 2.35100 -0.00053 0.00000 -0.00073 -0.00012 2.35088 D1 -2.99786 0.00195 0.00000 0.04735 0.04678 -2.95108 D2 0.54086 0.00030 0.00000 0.00359 0.00338 0.54424 D3 -1.18380 0.00093 0.00000 0.03968 0.03832 -1.14548 D4 -0.04478 0.00123 0.00000 0.05422 0.05394 0.00916 D5 -2.78924 -0.00043 0.00000 0.01046 0.01054 -2.77870 D6 1.76928 0.00021 0.00000 0.04655 0.04548 1.81476 D7 -0.02331 -0.00077 0.00000 -0.05875 -0.05868 -0.08199 D8 2.90623 0.00080 0.00000 0.02382 0.01920 2.92543 D9 -2.96620 -0.00148 0.00000 -0.08316 -0.08148 -3.04768 D10 -0.03666 0.00009 0.00000 -0.00059 -0.00360 -0.04026 D11 -0.37484 0.00218 0.00000 0.10282 0.10175 -0.27309 D12 -2.50530 0.00238 0.00000 0.10526 0.10473 -2.40057 D13 1.75685 0.00195 0.00000 0.10942 0.10867 1.86552 D14 3.13925 0.00007 0.00000 0.06911 0.06852 -3.07541 D15 1.00880 0.00027 0.00000 0.07155 0.07149 1.08029 D16 -1.01224 -0.00016 0.00000 0.07571 0.07543 -0.93680 D17 1.35657 -0.00243 0.00000 0.04846 0.04787 1.40444 D18 -0.77388 -0.00222 0.00000 0.05090 0.05084 -0.72304 D19 -2.79492 -0.00266 0.00000 0.05506 0.05478 -2.74014 D20 1.27421 -0.00573 0.00000 -0.06062 -0.05980 1.21441 D21 -2.79629 -0.00439 0.00000 -0.03383 -0.03374 -2.83003 D22 -0.68263 -0.00540 0.00000 -0.08382 -0.08189 -0.76452 D23 -2.88725 -0.00244 0.00000 -0.05368 -0.05355 -2.94080 D24 -0.67457 -0.00110 0.00000 -0.02688 -0.02749 -0.70206 D25 1.43910 -0.00211 0.00000 -0.07687 -0.07565 1.36345 D26 -0.89401 0.00058 0.00000 0.01014 0.01060 -0.88341 D27 1.31868 0.00192 0.00000 0.03694 0.03666 1.35534 D28 -2.85085 0.00092 0.00000 -0.01306 -0.01149 -2.86234 D29 2.96108 0.00025 0.00000 -0.01727 -0.01706 2.94403 D30 0.02161 -0.00036 0.00000 -0.07476 -0.07688 -0.05527 D31 -0.62595 -0.00101 0.00000 -0.00082 0.00019 -0.62576 D32 2.71776 -0.00162 0.00000 -0.05831 -0.05963 2.65813 D33 1.10837 0.00012 0.00000 0.05115 0.04973 1.15811 D34 -1.83110 -0.00049 0.00000 -0.00633 -0.01009 -1.84119 D35 2.90591 0.00233 0.00000 0.12358 0.12276 3.02867 D36 -1.35379 0.00197 0.00000 0.12593 0.12546 -1.22833 D37 0.74395 0.00365 0.00000 0.10803 0.10729 0.85124 D38 -0.66418 0.00008 0.00000 0.13370 0.13307 -0.53111 D39 1.35930 -0.00028 0.00000 0.13605 0.13577 1.49507 D40 -2.82614 0.00141 0.00000 0.11815 0.11760 -2.70854 D41 1.11359 0.00047 0.00000 0.12681 0.12701 1.24060 D42 3.13708 0.00012 0.00000 0.12916 0.12971 -3.01640 D43 -1.04837 0.00180 0.00000 0.11126 0.11154 -0.93683 D44 -0.73177 -0.00380 0.00000 -0.06546 -0.06592 -0.79769 D45 -2.96620 -0.00363 0.00000 -0.07562 -0.07536 -3.04156 D46 1.19436 -0.00374 0.00000 -0.09316 -0.09327 1.10108 D47 -2.88106 0.00004 0.00000 -0.03813 -0.03970 -2.92075 D48 1.16770 0.00020 0.00000 -0.04828 -0.04914 1.11856 D49 -0.95494 0.00010 0.00000 -0.06582 -0.06705 -1.02198 D50 1.34620 0.00036 0.00000 -0.06242 -0.06388 1.28232 D51 -0.88823 0.00053 0.00000 -0.07258 -0.07332 -0.96155 D52 -3.01086 0.00042 0.00000 -0.09012 -0.09124 -3.10210 D53 -0.25614 0.00151 0.00000 -0.11667 -0.11738 -0.37351 D54 1.86528 0.00113 0.00000 -0.11256 -0.11322 1.75206 D55 -2.37759 0.00115 0.00000 -0.12466 -0.12507 -2.50266 D56 -2.42143 0.00102 0.00000 -0.13638 -0.13654 -2.55797 D57 -0.30001 0.00064 0.00000 -0.13227 -0.13239 -0.43239 D58 1.74031 0.00066 0.00000 -0.14436 -0.14424 1.59607 D59 1.82682 0.00121 0.00000 -0.14077 -0.14133 1.68550 D60 -2.33494 0.00083 0.00000 -0.13666 -0.13717 -2.47211 D61 -0.29463 0.00085 0.00000 -0.14875 -0.14902 -0.44365 D62 -0.05258 0.00047 0.00000 -0.06543 -0.06544 -0.11802 D63 3.09285 0.00022 0.00000 -0.07887 -0.07887 3.01398 D64 -0.00144 -0.00025 0.00000 0.07992 0.07942 0.07798 D65 -3.14118 0.00005 0.00000 0.10154 0.10101 -3.04017 D66 -0.27725 -0.00262 0.00000 0.01198 0.01214 -0.26511 D67 -1.99803 -0.00132 0.00000 0.00343 0.00380 -1.99423 D68 1.69569 -0.00178 0.00000 -0.01092 -0.01004 1.68564 D69 1.56472 -0.00063 0.00000 0.00219 0.00156 1.56629 D70 -0.15606 0.00067 0.00000 -0.00637 -0.00677 -0.16284 D71 -2.74553 0.00021 0.00000 -0.02071 -0.02062 -2.76615 D72 -2.05891 -0.00057 0.00000 0.04545 0.04491 -2.01400 D73 2.50349 0.00073 0.00000 0.03690 0.03657 2.54006 D74 -0.08597 0.00028 0.00000 0.02255 0.02272 -0.06325 D75 -1.87026 -0.00013 0.00000 0.05830 0.05862 -1.81165 D76 1.26647 0.00018 0.00000 0.07534 0.07557 1.34204 D77 0.08844 -0.00026 0.00000 0.02551 0.02558 0.11402 D78 -3.05801 0.00005 0.00000 0.04256 0.04253 -3.01548 D79 2.77002 -0.00056 0.00000 0.06613 0.06603 2.83605 D80 -0.37643 -0.00025 0.00000 0.08318 0.08299 -0.29345 D81 1.97351 0.00136 0.00000 -0.01728 -0.01777 1.95574 D82 -1.17042 0.00099 0.00000 -0.04457 -0.04501 -1.21543 D83 0.05653 0.00007 0.00000 -0.06243 -0.06308 -0.00654 D84 -3.08740 -0.00031 0.00000 -0.08972 -0.09031 3.10547 D85 -2.57359 -0.00113 0.00000 -0.09561 -0.09506 -2.66866 D86 0.56566 -0.00150 0.00000 -0.12290 -0.12230 0.44336 Item Value Threshold Converged? Maximum Force 0.027914 0.000450 NO RMS Force 0.003537 0.000300 NO Maximum Displacement 0.385974 0.001800 NO RMS Displacement 0.072476 0.001200 NO Predicted change in Energy=-9.912458D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.113549 -2.467530 0.090420 2 6 0 -0.729831 -2.584444 0.408709 3 6 0 -1.851587 -0.109309 0.147536 4 6 0 -2.661576 -1.188584 -0.090067 5 1 0 -2.718377 -3.343006 -0.180814 6 1 0 -3.667322 -1.112350 -0.535046 7 1 0 -2.173602 0.901541 -0.157178 8 1 0 -0.227673 -3.563152 0.381728 9 6 0 -0.861979 -0.218443 1.264205 10 1 0 -0.178938 0.668965 1.293062 11 1 0 -1.452117 -0.203564 2.224908 12 6 0 -0.059067 -1.513780 1.200998 13 1 0 0.951107 -1.302756 0.752356 14 1 0 0.131522 -1.895853 2.240544 15 8 0 -1.837769 -1.515313 -3.070311 16 6 0 -0.452213 -0.435055 -1.488400 17 6 0 -0.102364 -1.792589 -1.500392 18 1 0 0.174498 0.384871 -1.137263 19 1 0 0.880552 -2.227146 -1.299828 20 6 0 -1.482352 -0.256501 -2.550908 21 8 0 -2.044661 0.707276 -3.045927 22 6 0 -0.974637 -2.466137 -2.502300 23 8 0 -1.071257 -3.605805 -2.928057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424658 0.000000 3 C 2.373413 2.729990 0.000000 4 C 1.403072 2.434922 1.370172 0.000000 5 H 1.098109 2.208454 3.363917 2.157081 0.000000 6 H 2.154514 3.418565 2.183782 1.102426 2.449858 7 H 3.378691 3.815337 1.103794 2.147381 4.279430 8 H 2.200404 1.100346 3.823739 3.432937 2.562914 9 C 2.828884 2.519384 1.496056 2.452300 3.911162 10 H 3.876425 3.416173 2.171566 3.395148 4.971617 11 H 3.181049 3.080400 2.117531 2.791446 4.152952 12 C 2.522680 1.491298 2.509074 2.923295 3.511040 13 H 3.344693 2.141582 3.105675 3.711360 4.300993 14 H 3.160726 2.138155 3.391923 3.705857 4.009882 15 O 3.312551 3.804490 3.511634 3.109222 3.530598 16 C 3.063276 2.880272 2.177302 2.721107 3.911707 17 C 2.651621 2.159957 2.934089 2.983857 3.314906 18 H 3.857273 3.467661 2.449478 3.408181 4.814622 19 H 3.309866 2.374888 3.747623 3.884431 3.930601 20 C 3.501953 3.839914 2.727563 2.883589 4.083089 21 O 4.463273 4.949617 3.301862 3.565385 5.006750 22 C 2.831841 2.923679 3.653123 3.208858 3.032956 23 O 3.390169 3.506245 4.721617 4.052932 3.213940 6 7 8 9 10 6 H 0.000000 7 H 2.535693 0.000000 8 H 4.321816 4.900056 0.000000 9 C 3.450554 2.234961 3.516843 0.000000 10 H 4.322486 2.477090 4.329402 1.120211 0.000000 11 H 3.653816 2.723258 4.022861 1.127579 1.802950 12 C 4.024239 3.485639 2.213494 1.525307 2.187972 13 H 4.798285 3.930647 2.576097 2.173708 2.336033 14 H 4.769590 4.346042 2.522717 2.180364 2.751799 15 O 3.152334 3.800040 4.324654 4.628397 5.153815 16 C 3.421189 2.553786 3.651409 2.791355 3.005008 17 C 3.755469 3.654119 2.587078 3.270771 3.724043 18 H 4.167003 2.596361 4.249231 2.684273 2.472267 19 H 4.744557 4.519091 2.416755 3.693990 4.029027 20 C 3.093586 2.747513 4.594401 3.865410 4.163110 21 O 3.499798 2.898143 5.769473 4.564311 4.723264 22 C 3.599080 4.275321 3.174747 4.387639 4.986660 23 O 4.322427 5.404544 3.415864 5.393799 6.073528 11 12 13 14 15 11 H 0.000000 12 C 2.169250 0.000000 13 H 3.025246 1.125284 0.000000 14 H 2.317757 1.123814 1.799496 0.000000 15 O 5.468889 4.626863 4.736643 5.676979 0.000000 16 C 3.852538 2.924222 2.782660 4.047184 2.364140 17 C 4.269039 2.716085 2.534681 3.749662 2.356514 18 H 3.781048 3.021075 2.649880 4.075920 3.375883 19 H 4.686148 2.765123 2.251873 3.633873 3.321232 20 C 4.776205 4.205151 4.234138 5.315080 1.407376 21 O 5.381677 5.187682 5.238493 6.281626 2.232330 22 C 5.262482 3.931879 3.956606 4.903405 1.404172 23 O 6.186545 4.738163 4.789512 5.575396 2.231128 16 17 18 19 20 16 C 0.000000 17 C 1.401940 0.000000 18 H 1.090112 2.224825 0.000000 19 H 2.241296 1.093247 2.710640 0.000000 20 C 1.490635 2.316791 2.270441 3.321439 0.000000 21 O 2.503338 3.522857 2.944760 4.496283 1.220697 22 C 2.329423 1.489412 3.363344 2.223687 2.267736 23 O 3.536874 2.502945 4.548004 2.891606 3.395450 21 22 23 21 O 0.000000 22 C 3.392791 0.000000 23 O 4.423129 1.220429 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 0.905535 -0.923789 1.304509 2 6 0 1.417476 -1.392931 0.060534 3 6 0 1.184280 1.291438 0.499425 4 6 0 0.744891 0.457175 1.493565 5 1 0 0.479566 -1.610464 2.048063 6 1 0 0.161542 0.797936 2.364731 7 1 0 0.914224 2.361560 0.515869 8 1 0 1.390080 -2.463910 -0.190490 9 6 0 2.424712 0.896962 -0.238071 10 1 0 2.624425 1.585096 -1.099151 11 1 0 3.284381 1.020937 0.480979 12 6 0 2.382069 -0.553791 -0.707174 13 1 0 2.107593 -0.583185 -1.798073 14 1 0 3.405575 -1.010994 -0.627429 15 8 0 -2.094572 0.051135 0.293632 16 6 0 -0.243852 0.691579 -1.030690 17 6 0 -0.308723 -0.708805 -1.042927 18 1 0 0.259836 1.315973 -1.768778 19 1 0 0.002460 -1.381294 -1.846738 20 6 0 -1.431579 1.161228 -0.262103 21 8 0 -1.928868 2.252810 -0.035710 22 6 0 -1.479266 -1.105448 -0.211752 23 8 0 -2.001928 -2.168116 0.083217 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2655683 0.8625374 0.6558082 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4903478330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 0.017258 0.004312 0.003045 Ang= 2.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.456578399979E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-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 0.028667484 -0.003104552 0.007030969 2 6 -0.037480381 0.007507331 -0.007814928 3 6 0.011011129 0.023176868 0.007906244 4 6 -0.010902318 -0.027977805 -0.000986269 5 1 0.002709868 -0.002837544 0.000344079 6 1 0.001523595 0.003269126 -0.000818335 7 1 0.001731478 0.000388939 0.001673490 8 1 -0.001760811 0.000135056 -0.000625355 9 6 0.000710129 -0.002165748 -0.002072630 10 1 0.000600322 -0.001065834 -0.001852633 11 1 0.000704338 0.000683141 -0.000281625 12 6 0.001303076 0.002015290 -0.001905078 13 1 0.000418271 -0.000175227 0.001536967 14 1 -0.001748928 0.000421059 0.000353567 15 8 0.000681937 0.001098491 -0.004250148 16 6 -0.002509749 0.001096337 -0.005679423 17 6 0.006939411 -0.007055464 0.001146024 18 1 -0.000788550 0.001592080 -0.000158988 19 1 0.001251488 0.001360878 0.002410300 20 6 -0.001235556 0.005789735 0.003285619 21 8 -0.000913606 0.000775697 0.000495676 22 6 -0.000532480 -0.003761023 -0.000271276 23 8 -0.000380148 -0.001166828 0.000533754 ------------------------------------------------------------------- Cartesian Forces: Max 0.037480381 RMS 0.007922651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029919416 RMS 0.003531731 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping 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 --- -0.06143 -0.00283 0.00282 0.00661 0.00894 Eigenvalues --- 0.01096 0.01258 0.01525 0.01647 0.01857 Eigenvalues --- 0.02493 0.02901 0.03055 0.03153 0.03363 Eigenvalues --- 0.03515 0.03581 0.03610 0.03701 0.03814 Eigenvalues --- 0.04059 0.04129 0.04508 0.05031 0.05173 Eigenvalues --- 0.05384 0.06047 0.06619 0.07108 0.07225 Eigenvalues --- 0.07410 0.08659 0.09885 0.10123 0.10751 Eigenvalues --- 0.11685 0.13779 0.15292 0.16725 0.20179 Eigenvalues --- 0.26419 0.28479 0.28928 0.29757 0.30412 Eigenvalues --- 0.31440 0.31873 0.32096 0.32281 0.32376 Eigenvalues --- 0.32492 0.33153 0.33821 0.34074 0.35236 Eigenvalues --- 0.37347 0.38109 0.38891 0.41630 0.48818 Eigenvalues --- 0.56375 1.10491 1.11398 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D79 A33 1 -0.60405 -0.53386 0.15908 -0.14425 0.14400 D69 D80 D32 D67 D5 1 0.14170 -0.13168 -0.13106 -0.11691 0.11552 RFO step: Lambda0=5.111380605D-05 Lambda=-7.36431897D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07222166 RMS(Int)= 0.00257563 Iteration 2 RMS(Cart)= 0.00330012 RMS(Int)= 0.00111572 Iteration 3 RMS(Cart)= 0.00000530 RMS(Int)= 0.00111571 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00111571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69221 -0.02992 0.00000 -0.10762 -0.10794 2.58427 R2 2.65142 -0.00060 0.00000 -0.02444 -0.02560 2.62582 R3 2.07513 0.00068 0.00000 0.00762 0.00762 2.08274 R4 2.07935 -0.00091 0.00000 0.00759 0.00759 2.08694 R5 2.81814 0.00277 0.00000 0.01162 0.01148 2.82963 R6 4.08173 0.00103 0.00000 -0.03544 -0.03547 4.04626 R7 2.58925 0.02213 0.00000 0.08706 0.08627 2.67552 R8 2.08587 -0.00061 0.00000 -0.00858 -0.00858 2.07729 R9 2.82714 -0.00530 0.00000 -0.01163 -0.01055 2.81658 R10 4.11450 0.00032 0.00000 -0.04996 -0.04999 4.06452 R11 2.08328 -0.00083 0.00000 -0.01074 -0.01074 2.07254 R12 2.11689 -0.00053 0.00000 -0.00337 -0.00337 2.11353 R13 2.13081 -0.00060 0.00000 0.00211 0.00211 2.13292 R14 2.88241 -0.00436 0.00000 -0.00966 -0.00849 2.87392 R15 2.12648 -0.00027 0.00000 -0.00211 -0.00211 2.12437 R16 2.12370 -0.00011 0.00000 -0.00043 -0.00043 2.12327 R17 2.65956 0.00348 0.00000 0.00396 0.00452 2.66408 R18 2.65350 0.00448 0.00000 0.01293 0.01331 2.66681 R19 2.64928 0.00576 0.00000 0.01302 0.01254 2.66182 R20 2.06001 0.00069 0.00000 0.00792 0.00792 2.06793 R21 2.81689 -0.00040 0.00000 -0.00952 -0.00953 2.80736 R22 2.06594 0.00103 0.00000 0.00154 0.00154 2.06748 R23 2.81458 0.00247 0.00000 0.00805 0.00773 2.82231 R24 2.30678 0.00083 0.00000 0.00031 0.00031 2.30709 R25 2.30628 0.00093 0.00000 -0.00034 -0.00034 2.30593 A1 2.07477 0.00316 0.00000 0.00155 0.00075 2.07552 A2 2.12318 -0.00554 0.00000 0.00349 0.00367 2.12685 A3 2.07124 0.00248 0.00000 -0.00010 0.00001 2.07125 A4 2.10687 -0.00426 0.00000 -0.03502 -0.03582 2.07105 A5 2.09052 0.00485 0.00000 0.04271 0.04343 2.13394 A6 1.62542 0.00437 0.00000 0.06498 0.06663 1.69205 A7 2.03346 -0.00084 0.00000 -0.00235 -0.00216 2.03131 A8 1.74349 -0.00091 0.00000 -0.01818 -0.01626 1.72722 A9 1.64658 -0.00259 0.00000 -0.06249 -0.06658 1.58000 A10 2.09559 0.00430 0.00000 0.01651 0.01554 2.11113 A11 2.05219 -0.00356 0.00000 -0.04452 -0.04435 2.00784 A12 1.70298 -0.00202 0.00000 -0.03554 -0.03493 1.66805 A13 2.05537 -0.00024 0.00000 0.03268 0.03371 2.08909 A14 1.68816 -0.00085 0.00000 -0.02165 -0.02082 1.66734 A15 1.69589 0.00174 0.00000 0.04765 0.04528 1.74117 A16 2.05420 -0.00322 0.00000 -0.00273 -0.00368 2.05053 A17 2.06155 0.00512 0.00000 0.04037 0.04077 2.10232 A18 2.15897 -0.00202 0.00000 -0.03729 -0.03681 2.12216 A19 1.94418 -0.00024 0.00000 0.01776 0.01925 1.96343 A20 1.86375 0.00119 0.00000 -0.01748 -0.01733 1.84643 A21 1.95975 -0.00166 0.00000 -0.00551 -0.00867 1.95108 A22 1.86160 0.00009 0.00000 0.00915 0.00883 1.87043 A23 1.93141 0.00180 0.00000 0.00714 0.00747 1.93888 A24 1.89865 -0.00116 0.00000 -0.01205 -0.01087 1.88778 A25 1.97681 0.00144 0.00000 -0.02983 -0.03238 1.94443 A26 1.90350 0.00060 0.00000 0.01197 0.01237 1.91587 A27 1.90036 -0.00091 0.00000 0.01747 0.01853 1.91890 A28 1.90690 -0.00031 0.00000 0.01400 0.01430 1.92120 A29 1.91735 -0.00115 0.00000 -0.00312 -0.00162 1.91574 A30 1.85491 0.00027 0.00000 -0.00920 -0.00972 1.84519 A31 1.87668 0.00180 0.00000 0.00584 0.00591 1.88259 A32 1.88776 -0.00207 0.00000 0.03200 0.02776 1.91552 A33 1.58574 -0.00153 0.00000 -0.06104 -0.05977 1.52598 A34 1.64434 0.00220 0.00000 0.03810 0.03897 1.68332 A35 2.19890 0.00121 0.00000 0.01431 0.01432 2.21322 A36 1.85704 0.00130 0.00000 0.02641 0.02595 1.88298 A37 2.13744 -0.00187 0.00000 -0.04303 -0.04236 2.09508 A38 1.84932 -0.00004 0.00000 -0.00982 -0.01384 1.83549 A39 1.52409 0.00123 0.00000 0.02536 0.02736 1.55145 A40 1.83241 -0.00119 0.00000 -0.03010 -0.02942 1.80300 A41 2.22395 -0.00102 0.00000 -0.00594 -0.00683 2.21712 A42 1.87288 -0.00020 0.00000 -0.02162 -0.02067 1.85220 A43 2.06031 0.00116 0.00000 0.03503 0.03516 2.09548 A44 1.90757 -0.00098 0.00000 -0.01158 -0.01211 1.89545 A45 2.02661 0.00084 0.00000 0.00835 0.00840 2.03501 A46 2.34895 0.00013 0.00000 0.00290 0.00293 2.35188 A47 1.90275 -0.00168 0.00000 0.00612 0.00523 1.90798 A48 2.02924 0.00129 0.00000 -0.00278 -0.00241 2.02682 A49 2.35088 0.00039 0.00000 -0.00384 -0.00351 2.34737 D1 -2.95108 -0.00152 0.00000 0.00908 0.00963 -2.94145 D2 0.54424 -0.00056 0.00000 -0.00803 -0.00809 0.53615 D3 -1.14548 -0.00070 0.00000 0.02124 0.02282 -1.12265 D4 0.00916 -0.00055 0.00000 0.04078 0.04077 0.04993 D5 -2.77870 0.00040 0.00000 0.02366 0.02306 -2.75565 D6 1.81476 0.00026 0.00000 0.05293 0.05397 1.86873 D7 -0.08199 0.00081 0.00000 -0.02064 -0.02078 -0.10277 D8 2.92543 -0.00027 0.00000 -0.02091 -0.02148 2.90394 D9 -3.04768 0.00072 0.00000 -0.05175 -0.05131 -3.09899 D10 -0.04026 -0.00036 0.00000 -0.05203 -0.05201 -0.09227 D11 -0.27309 -0.00159 0.00000 0.07596 0.07581 -0.19728 D12 -2.40057 -0.00260 0.00000 0.06952 0.07067 -2.32990 D13 1.86552 -0.00275 0.00000 0.06439 0.06499 1.93051 D14 -3.07541 0.00006 0.00000 0.06653 0.06541 -3.01001 D15 1.08029 -0.00094 0.00000 0.06009 0.06027 1.14056 D16 -0.93680 -0.00110 0.00000 0.05497 0.05459 -0.88222 D17 1.40444 0.00263 0.00000 0.12077 0.11850 1.52294 D18 -0.72304 0.00163 0.00000 0.11433 0.11336 -0.60968 D19 -2.74014 0.00147 0.00000 0.10921 0.10768 -2.63246 D20 1.21441 0.00320 0.00000 -0.10074 -0.09950 1.11491 D21 -2.83003 0.00252 0.00000 -0.10032 -0.10016 -2.93019 D22 -0.76452 0.00395 0.00000 -0.05959 -0.05937 -0.82389 D23 -2.94080 -0.00030 0.00000 -0.12439 -0.12336 -3.06417 D24 -0.70206 -0.00098 0.00000 -0.12396 -0.12402 -0.82608 D25 1.36345 0.00046 0.00000 -0.08323 -0.08323 1.28022 D26 -0.88341 -0.00194 0.00000 -0.14489 -0.14166 -1.02507 D27 1.35534 -0.00262 0.00000 -0.14447 -0.14232 1.21302 D28 -2.86234 -0.00119 0.00000 -0.10373 -0.10153 -2.96387 D29 2.94403 -0.00071 0.00000 -0.02102 -0.02177 2.92225 D30 -0.05527 -0.00016 0.00000 -0.02739 -0.02756 -0.08283 D31 -0.62576 0.00044 0.00000 -0.00156 -0.00167 -0.62744 D32 2.65813 0.00099 0.00000 -0.00792 -0.00747 2.65066 D33 1.15811 0.00042 0.00000 0.02239 0.02104 1.17915 D34 -1.84119 0.00098 0.00000 0.01603 0.01525 -1.82594 D35 3.02867 -0.00319 0.00000 0.08881 0.08830 3.11697 D36 -1.22833 -0.00251 0.00000 0.09892 0.09872 -1.12961 D37 0.85124 -0.00413 0.00000 0.06987 0.07009 0.92133 D38 -0.53111 -0.00091 0.00000 0.10437 0.10393 -0.42719 D39 1.49507 -0.00023 0.00000 0.11448 0.11435 1.60942 D40 -2.70854 -0.00185 0.00000 0.08543 0.08571 -2.62283 D41 1.24060 -0.00096 0.00000 0.11389 0.11531 1.35591 D42 -3.01640 -0.00029 0.00000 0.12400 0.12572 -2.89067 D43 -0.93683 -0.00190 0.00000 0.09495 0.09709 -0.83974 D44 -0.79769 0.00276 0.00000 -0.09350 -0.09453 -0.89222 D45 -3.04156 0.00269 0.00000 -0.09173 -0.09164 -3.13320 D46 1.10108 0.00457 0.00000 -0.04504 -0.04458 1.05650 D47 -2.92075 -0.00104 0.00000 -0.09776 -0.09937 -3.02012 D48 1.11856 -0.00111 0.00000 -0.09599 -0.09647 1.02209 D49 -1.02198 0.00078 0.00000 -0.04930 -0.04942 -1.07140 D50 1.28232 -0.00097 0.00000 -0.13661 -0.13887 1.14344 D51 -0.96155 -0.00104 0.00000 -0.13484 -0.13598 -1.09754 D52 -3.10210 0.00084 0.00000 -0.08815 -0.08892 3.09216 D53 -0.37351 -0.00091 0.00000 -0.12359 -0.12240 -0.49592 D54 1.75206 0.00061 0.00000 -0.11834 -0.11844 1.63362 D55 -2.50266 0.00011 0.00000 -0.12315 -0.12287 -2.62554 D56 -2.55797 -0.00073 0.00000 -0.14830 -0.14702 -2.70499 D57 -0.43239 0.00079 0.00000 -0.14305 -0.14305 -0.57545 D58 1.59607 0.00029 0.00000 -0.14786 -0.14749 1.44858 D59 1.68550 -0.00118 0.00000 -0.15631 -0.15548 1.53002 D60 -2.47211 0.00034 0.00000 -0.15106 -0.15151 -2.62363 D61 -0.44365 -0.00016 0.00000 -0.15587 -0.15595 -0.59960 D62 -0.11802 0.00181 0.00000 0.03698 0.03716 -0.08087 D63 3.01398 0.00136 0.00000 0.00893 0.00926 3.02324 D64 0.07798 -0.00132 0.00000 -0.01800 -0.01854 0.05944 D65 -3.04017 -0.00127 0.00000 -0.00010 -0.00068 -3.04085 D66 -0.26511 0.00444 0.00000 0.13988 0.14090 -0.12421 D67 -1.99423 0.00326 0.00000 0.11677 0.11887 -1.87536 D68 1.68564 0.00298 0.00000 0.09200 0.09358 1.77923 D69 1.56629 0.00129 0.00000 0.09219 0.09109 1.65738 D70 -0.16284 0.00011 0.00000 0.06909 0.06907 -0.09377 D71 -2.76615 -0.00017 0.00000 0.04432 0.04378 -2.72237 D72 -2.01400 0.00224 0.00000 0.07586 0.07535 -1.93866 D73 2.54006 0.00106 0.00000 0.05276 0.05332 2.59338 D74 -0.06325 0.00078 0.00000 0.02799 0.02803 -0.03522 D75 -1.81165 -0.00053 0.00000 -0.09240 -0.09085 -1.90250 D76 1.34204 0.00004 0.00000 -0.05705 -0.05574 1.28630 D77 0.11402 -0.00173 0.00000 -0.04056 -0.04092 0.07310 D78 -3.01548 -0.00117 0.00000 -0.00520 -0.00581 -3.02129 D79 2.83605 0.00009 0.00000 -0.03923 -0.03942 2.79664 D80 -0.29345 0.00066 0.00000 -0.00388 -0.00431 -0.29775 D81 1.95574 -0.00041 0.00000 -0.04130 -0.04301 1.91273 D82 -1.21543 -0.00047 0.00000 -0.06383 -0.06542 -1.28085 D83 -0.00654 0.00026 0.00000 -0.00771 -0.00716 -0.01371 D84 3.10547 0.00020 0.00000 -0.03024 -0.02958 3.07590 D85 -2.66866 0.00074 0.00000 -0.01722 -0.01687 -2.68552 D86 0.44336 0.00068 0.00000 -0.03974 -0.03928 0.40408 Item Value Threshold Converged? Maximum Force 0.029919 0.000450 NO RMS Force 0.003532 0.000300 NO Maximum Displacement 0.300484 0.001800 NO RMS Displacement 0.072437 0.001200 NO Predicted change in Energy=-5.322718D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.142945 -2.427794 0.102523 2 6 0 -0.811822 -2.562586 0.385547 3 6 0 -1.807226 -0.054031 0.164702 4 6 0 -2.665358 -1.153231 -0.080093 5 1 0 -2.781056 -3.297999 -0.121685 6 1 0 -3.660325 -1.018237 -0.521299 7 1 0 -2.084292 0.961303 -0.152622 8 1 0 -0.360060 -3.569329 0.340833 9 6 0 -0.849755 -0.239926 1.291734 10 1 0 -0.176716 0.642339 1.431416 11 1 0 -1.483232 -0.326276 2.221896 12 6 0 -0.046644 -1.522957 1.144365 13 1 0 0.926678 -1.311267 0.623229 14 1 0 0.230848 -1.916216 2.159642 15 8 0 -1.786983 -1.586312 -3.091529 16 6 0 -0.495374 -0.439409 -1.495622 17 6 0 -0.072959 -1.782843 -1.466686 18 1 0 0.080624 0.435928 -1.180176 19 1 0 0.921205 -2.155414 -1.202484 20 6 0 -1.526554 -0.308091 -2.556943 21 8 0 -2.127295 0.627814 -3.060615 22 6 0 -0.891705 -2.497216 -2.491319 23 8 0 -0.912248 -3.636911 -2.926840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367538 0.000000 3 C 2.398192 2.707850 0.000000 4 C 1.389523 2.374594 1.415823 0.000000 5 H 1.102140 2.162407 3.399072 2.148289 0.000000 6 H 2.162972 3.364722 2.198697 1.096743 2.475908 7 H 3.399194 3.785050 1.099256 2.194118 4.316028 8 H 2.130392 1.104364 3.805605 3.365873 2.479670 9 C 2.805945 2.493464 1.490473 2.452029 3.883231 10 H 3.880429 3.430560 2.179004 3.420829 4.972019 11 H 3.056688 2.970530 2.100271 2.716695 4.000982 12 C 2.509710 1.497374 2.493418 2.914388 3.497237 13 H 3.307621 2.155151 3.043867 3.663654 4.271920 14 H 3.182506 2.156935 3.406063 3.739862 4.023102 15 O 3.322163 3.740870 3.598796 3.166677 3.569038 16 C 3.036813 2.854263 2.150849 2.687395 3.909423 17 C 2.676420 2.141187 2.942431 3.006589 3.382088 18 H 3.845840 3.498433 2.369122 3.357980 4.822016 19 H 3.341594 2.385584 3.705314 3.889417 4.022483 20 C 3.456275 3.775160 2.747849 2.854105 4.055096 21 O 4.398003 4.877003 3.312103 3.513566 4.947396 22 C 2.880701 2.878717 3.723141 3.281181 3.134656 23 O 3.486205 3.483700 4.816186 4.164856 3.387655 6 7 8 9 10 6 H 0.000000 7 H 2.557026 0.000000 8 H 4.259470 4.872689 0.000000 9 C 3.433971 2.247931 3.496990 0.000000 10 H 4.325060 2.499952 4.354438 1.118429 0.000000 11 H 3.569827 2.767213 3.913732 1.128694 1.808330 12 C 4.010969 3.464929 2.220705 1.520813 2.188109 13 H 4.736709 3.851294 2.614247 2.179538 2.384790 14 H 4.809890 4.357356 2.527850 2.175067 2.691212 15 O 3.230821 3.900757 4.213024 4.680186 5.293097 16 C 3.361736 2.508048 3.631429 2.816866 3.136762 17 C 3.787819 3.647268 2.557555 3.254671 3.780379 18 H 4.067360 2.453314 4.306943 2.726302 2.632345 19 H 4.769445 4.455239 2.454103 3.609227 3.996283 20 C 3.033337 2.775463 4.515914 3.908326 4.316525 21 O 3.392314 2.927369 5.684099 4.618227 4.897276 22 C 3.705889 4.342018 3.074599 4.405520 5.075023 23 O 4.493997 5.496685 3.314690 5.416621 6.152023 11 12 13 14 15 11 H 0.000000 12 C 2.157985 0.000000 13 H 3.055096 1.124168 0.000000 14 H 2.338771 1.123585 1.791845 0.000000 15 O 5.469226 4.579911 4.608582 5.635182 0.000000 16 C 3.848195 2.888766 2.696646 4.008655 2.351714 17 C 4.209049 2.624085 2.364192 3.641476 2.369940 18 H 3.821085 3.042519 2.649673 4.087730 3.351221 19 H 4.566557 2.616187 2.011428 3.440596 3.350620 20 C 4.779070 4.167218 4.139831 5.284004 1.409770 21 O 5.406480 5.161083 5.163090 6.267696 2.240340 22 C 5.222765 3.857656 3.796499 4.819661 1.411213 23 O 6.147830 4.668274 4.625285 5.489970 2.235451 16 17 18 19 20 16 C 0.000000 17 C 1.408576 0.000000 18 H 1.094302 2.242459 0.000000 19 H 2.244393 1.094064 2.724359 0.000000 20 C 1.485590 2.340190 2.243228 3.352415 0.000000 21 O 2.500267 3.545726 2.906507 4.526850 1.220859 22 C 2.320142 1.493502 3.356763 2.250460 2.280264 23 O 3.527915 2.504800 4.541437 2.920580 3.405177 21 22 23 21 O 0.000000 22 C 3.408313 0.000000 23 O 4.436453 1.220248 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 0.898377 -0.831044 1.365280 2 6 0 1.334127 -1.382032 0.191954 3 6 0 1.269380 1.319171 0.370164 4 6 0 0.793957 0.551274 1.460513 5 1 0 0.497367 -1.449386 2.184765 6 1 0 0.245825 1.011393 2.291589 7 1 0 1.034861 2.389952 0.287747 8 1 0 1.235492 -2.472804 0.050157 9 6 0 2.482662 0.775064 -0.303188 10 1 0 2.806261 1.400071 -1.172403 11 1 0 3.307544 0.821300 0.465826 12 6 0 2.297291 -0.677786 -0.712746 13 1 0 1.933385 -0.735915 -1.774794 14 1 0 3.289323 -1.205223 -0.701532 15 8 0 -2.108123 0.079638 0.284361 16 6 0 -0.240152 0.668945 -1.017160 17 6 0 -0.307796 -0.737997 -1.022127 18 1 0 0.243299 1.304744 -1.765178 19 1 0 0.039183 -1.411565 -1.811358 20 6 0 -1.404341 1.179018 -0.248093 21 8 0 -1.873203 2.285178 -0.031122 22 6 0 -1.503279 -1.098648 -0.202799 23 8 0 -2.062912 -2.145860 0.078561 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2669452 0.8634508 0.6555360 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.7776486527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999720 0.018866 -0.003497 0.013838 Ang= 2.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.441869091343E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 0.9991 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 -0.030749262 -0.000997800 -0.003494811 2 6 0.034876001 -0.008096447 0.005473745 3 6 -0.011496298 -0.017726062 -0.007094073 4 6 0.004677799 0.022833103 0.003318531 5 1 0.001771396 -0.001835121 -0.001164443 6 1 -0.001082992 0.001752135 -0.001267959 7 1 -0.001015657 0.000341327 0.002945475 8 1 0.002139140 0.000671912 0.001412637 9 6 0.000575715 0.000845016 0.001421646 10 1 0.000784733 -0.000358914 -0.002543087 11 1 0.001771443 0.001889712 0.001355975 12 6 -0.000774562 -0.000489287 0.002672634 13 1 0.001227745 0.001059778 0.003927552 14 1 -0.002681391 -0.000517752 0.000211527 15 8 0.001713691 -0.000190360 -0.000430417 16 6 0.001065635 0.008689859 0.004938021 17 6 -0.005646520 -0.002462960 -0.006527493 18 1 0.002165341 -0.001574550 -0.000983736 19 1 -0.000154234 0.000075838 -0.002113462 20 6 0.001449505 -0.003288108 -0.002443943 21 8 -0.001469939 -0.000976659 0.001375035 22 6 0.002335602 0.000770555 -0.002146512 23 8 -0.001482891 -0.000415217 0.001157157 ------------------------------------------------------------------- Cartesian Forces: Max 0.034876001 RMS 0.007263259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029507666 RMS 0.003211315 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping 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 --- -0.06152 -0.00312 0.00208 0.00685 0.00898 Eigenvalues --- 0.01097 0.01259 0.01529 0.01682 0.01863 Eigenvalues --- 0.02492 0.03014 0.03072 0.03179 0.03395 Eigenvalues --- 0.03513 0.03571 0.03611 0.03706 0.03844 Eigenvalues --- 0.04055 0.04118 0.04503 0.05030 0.05222 Eigenvalues --- 0.05379 0.06142 0.06737 0.07168 0.07316 Eigenvalues --- 0.07479 0.08669 0.09986 0.10061 0.10759 Eigenvalues --- 0.11661 0.13913 0.15279 0.16531 0.20217 Eigenvalues --- 0.26445 0.28486 0.28899 0.29768 0.30450 Eigenvalues --- 0.31619 0.31883 0.32113 0.32281 0.32375 Eigenvalues --- 0.32465 0.33190 0.33827 0.34098 0.35262 Eigenvalues --- 0.37286 0.38658 0.39258 0.42591 0.48954 Eigenvalues --- 0.56560 1.10493 1.11399 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D69 A33 1 0.60426 0.53246 -0.16083 -0.14617 -0.14217 D79 D80 D32 D5 D67 1 0.14044 0.12922 0.12886 -0.11620 0.11561 RFO step: Lambda0=2.399067826D-05 Lambda=-8.00809957D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.868 Iteration 1 RMS(Cart)= 0.08058614 RMS(Int)= 0.00317358 Iteration 2 RMS(Cart)= 0.00409174 RMS(Int)= 0.00083180 Iteration 3 RMS(Cart)= 0.00000843 RMS(Int)= 0.00083176 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58427 0.02951 0.00000 0.11555 0.11470 2.69897 R2 2.62582 0.00792 0.00000 0.01465 0.01323 2.63905 R3 2.08274 0.00066 0.00000 -0.00628 -0.00628 2.07646 R4 2.08694 0.00021 0.00000 -0.00849 -0.00849 2.07845 R5 2.82963 0.00070 0.00000 -0.01097 -0.01063 2.81899 R6 4.04626 0.00438 0.00000 0.10260 0.10332 4.14958 R7 2.67552 -0.01473 0.00000 -0.05636 -0.05686 2.61866 R8 2.07729 -0.00028 0.00000 0.00355 0.00355 2.08084 R9 2.81658 0.00501 0.00000 0.01501 0.01517 2.83175 R10 4.06452 0.00308 0.00000 -0.06263 -0.06301 4.00151 R11 2.07254 0.00171 0.00000 0.00412 0.00412 2.07666 R12 2.11353 -0.00013 0.00000 -0.00356 -0.00356 2.10996 R13 2.13292 -0.00002 0.00000 0.00087 0.00087 2.13379 R14 2.87392 0.00158 0.00000 -0.00791 -0.00685 2.86707 R15 2.12437 -0.00056 0.00000 -0.00016 -0.00016 2.12421 R16 2.12327 -0.00029 0.00000 -0.00198 -0.00198 2.12128 R17 2.66408 0.00021 0.00000 -0.00122 -0.00081 2.66327 R18 2.66681 -0.00094 0.00000 0.00358 0.00414 2.67095 R19 2.66182 0.00275 0.00000 0.02005 0.01998 2.68180 R20 2.06793 -0.00040 0.00000 0.00126 0.00126 2.06919 R21 2.80736 0.00054 0.00000 0.00555 0.00525 2.81261 R22 2.06748 -0.00068 0.00000 -0.00271 -0.00271 2.06477 R23 2.82231 -0.00074 0.00000 -0.01601 -0.01606 2.80625 R24 2.30709 -0.00059 0.00000 -0.00011 -0.00011 2.30698 R25 2.30593 0.00000 0.00000 0.00030 0.00030 2.30624 A1 2.07552 -0.00418 0.00000 0.00201 0.00153 2.07705 A2 2.12685 -0.00032 0.00000 -0.12375 -0.12329 2.00355 A3 2.07125 0.00443 0.00000 0.11795 0.11749 2.18874 A4 2.07105 0.00322 0.00000 0.00446 0.00381 2.07487 A5 2.13394 -0.00414 0.00000 -0.02269 -0.02243 2.11152 A6 1.69205 -0.00389 0.00000 -0.00791 -0.00758 1.68448 A7 2.03131 0.00067 0.00000 0.01731 0.01777 2.04908 A8 1.72722 0.00045 0.00000 0.00572 0.00679 1.73401 A9 1.58000 0.00409 0.00000 0.00478 0.00299 1.58299 A10 2.11113 -0.00322 0.00000 0.03086 0.02966 2.14079 A11 2.00784 0.00370 0.00000 0.01615 0.01645 2.02429 A12 1.66805 0.00214 0.00000 -0.00442 -0.00579 1.66226 A13 2.08909 -0.00118 0.00000 -0.05449 -0.05347 2.03561 A14 1.66734 0.00079 0.00000 -0.03377 -0.03110 1.63624 A15 1.74117 -0.00134 0.00000 0.06028 0.05866 1.79983 A16 2.05053 0.00166 0.00000 -0.02314 -0.02302 2.02750 A17 2.10232 0.00088 0.00000 0.05555 0.05499 2.15731 A18 2.12216 -0.00255 0.00000 -0.03634 -0.03660 2.08557 A19 1.96343 0.00006 0.00000 0.00161 0.00220 1.96563 A20 1.84643 -0.00159 0.00000 -0.01111 -0.01134 1.83509 A21 1.95108 0.00308 0.00000 0.00226 0.00145 1.95253 A22 1.87043 0.00038 0.00000 0.00771 0.00764 1.87807 A23 1.93888 -0.00271 0.00000 0.00944 0.00923 1.94811 A24 1.88778 0.00078 0.00000 -0.01140 -0.01079 1.87699 A25 1.94443 -0.00043 0.00000 -0.00901 -0.00891 1.93552 A26 1.91587 0.00092 0.00000 0.01926 0.01870 1.93457 A27 1.91890 0.00067 0.00000 0.00884 0.00914 1.92804 A28 1.92120 -0.00141 0.00000 -0.02228 -0.02219 1.89901 A29 1.91574 0.00054 0.00000 0.01071 0.01068 1.92642 A30 1.84519 -0.00028 0.00000 -0.00729 -0.00736 1.83783 A31 1.88259 0.00090 0.00000 0.00759 0.00653 1.88912 A32 1.91552 0.00214 0.00000 0.03323 0.03178 1.94731 A33 1.52598 0.00090 0.00000 0.00055 0.00152 1.52750 A34 1.68332 -0.00119 0.00000 0.02297 0.02418 1.70749 A35 2.21322 -0.00149 0.00000 -0.02707 -0.02762 2.18560 A36 1.88298 -0.00175 0.00000 -0.01598 -0.01671 1.86627 A37 2.09508 0.00253 0.00000 0.01994 0.01958 2.11465 A38 1.83549 -0.00149 0.00000 -0.03368 -0.03508 1.80041 A39 1.55145 -0.00062 0.00000 0.03160 0.03139 1.58284 A40 1.80300 0.00239 0.00000 -0.00777 -0.00652 1.79648 A41 2.21712 -0.00045 0.00000 -0.02965 -0.03003 2.18709 A42 1.85220 0.00104 0.00000 0.01550 0.01556 1.86776 A43 2.09548 -0.00065 0.00000 0.01719 0.01759 2.11307 A44 1.89545 0.00031 0.00000 0.00698 0.00542 1.90087 A45 2.03501 -0.00075 0.00000 -0.00925 -0.00852 2.02649 A46 2.35188 0.00045 0.00000 0.00295 0.00364 2.35552 A47 1.90798 -0.00051 0.00000 -0.00610 -0.00728 1.90070 A48 2.02682 -0.00007 0.00000 -0.00348 -0.00294 2.02388 A49 2.34737 0.00060 0.00000 0.01032 0.01084 2.35821 D1 -2.94145 -0.00028 0.00000 0.01321 0.01351 -2.92795 D2 0.53615 0.00042 0.00000 0.01296 0.01288 0.54903 D3 -1.12265 -0.00122 0.00000 0.01638 0.01793 -1.10472 D4 0.04993 -0.00048 0.00000 -0.00591 -0.00467 0.04527 D5 -2.75565 0.00022 0.00000 -0.00616 -0.00529 -2.76094 D6 1.86873 -0.00142 0.00000 -0.00274 -0.00024 1.86849 D7 -0.10277 0.00024 0.00000 -0.00806 -0.00799 -0.11077 D8 2.90394 -0.00006 0.00000 -0.04340 -0.04568 2.85826 D9 -3.09899 0.00082 0.00000 0.03114 0.03439 -3.06460 D10 -0.09227 0.00051 0.00000 -0.00420 -0.00330 -0.09557 D11 -0.19728 -0.00099 0.00000 0.01328 0.01335 -0.18393 D12 -2.32990 0.00045 0.00000 0.03427 0.03467 -2.29523 D13 1.93051 -0.00013 0.00000 0.02687 0.02717 1.95768 D14 -3.01001 -0.00079 0.00000 0.01512 0.01510 -2.99490 D15 1.14056 0.00065 0.00000 0.03612 0.03642 1.17698 D16 -0.88222 0.00007 0.00000 0.02872 0.02892 -0.85330 D17 1.52294 -0.00343 0.00000 0.00457 0.00403 1.52697 D18 -0.60968 -0.00199 0.00000 0.02557 0.02535 -0.58433 D19 -2.63246 -0.00257 0.00000 0.01817 0.01785 -2.61461 D20 1.11491 -0.00070 0.00000 -0.09893 -0.09757 1.01734 D21 -2.93019 -0.00166 0.00000 -0.12609 -0.12579 -3.05598 D22 -0.82389 -0.00222 0.00000 -0.10090 -0.09996 -0.92385 D23 -3.06417 0.00176 0.00000 -0.09497 -0.09397 3.12505 D24 -0.82608 0.00080 0.00000 -0.12214 -0.12219 -0.94827 D25 1.28022 0.00024 0.00000 -0.09694 -0.09637 1.18385 D26 -1.02507 0.00322 0.00000 -0.07600 -0.07468 -1.09975 D27 1.21302 0.00226 0.00000 -0.10316 -0.10291 1.11011 D28 -2.96387 0.00171 0.00000 -0.07797 -0.07708 -3.04095 D29 2.92225 0.00169 0.00000 0.01231 0.01178 2.93404 D30 -0.08283 0.00171 0.00000 0.04052 0.04033 -0.04250 D31 -0.62744 -0.00029 0.00000 -0.02019 -0.02028 -0.64772 D32 2.65066 -0.00027 0.00000 0.00802 0.00827 2.65893 D33 1.17915 0.00007 0.00000 0.04877 0.04687 1.22602 D34 -1.82594 0.00009 0.00000 0.07698 0.07542 -1.75052 D35 3.11697 0.00206 0.00000 0.07587 0.07573 -3.09048 D36 -1.12961 0.00158 0.00000 0.07925 0.07919 -1.05042 D37 0.92133 0.00319 0.00000 0.06013 0.06037 0.98169 D38 -0.42719 -0.00042 0.00000 0.06498 0.06536 -0.36182 D39 1.60942 -0.00090 0.00000 0.06836 0.06882 1.67824 D40 -2.62283 0.00071 0.00000 0.04924 0.04999 -2.57284 D41 1.35591 -0.00067 0.00000 0.04593 0.04629 1.40220 D42 -2.89067 -0.00114 0.00000 0.04931 0.04975 -2.84093 D43 -0.83974 0.00046 0.00000 0.03019 0.03092 -0.80882 D44 -0.89222 -0.00350 0.00000 -0.12969 -0.13119 -1.02341 D45 -3.13320 -0.00275 0.00000 -0.10806 -0.10914 3.04085 D46 1.05650 -0.00537 0.00000 -0.12850 -0.12961 0.92689 D47 -3.02012 -0.00074 0.00000 -0.15447 -0.15533 3.10774 D48 1.02209 0.00001 0.00000 -0.13284 -0.13328 0.88881 D49 -1.07140 -0.00261 0.00000 -0.15328 -0.15375 -1.22515 D50 1.14344 0.00057 0.00000 -0.10229 -0.10322 1.04022 D51 -1.09754 0.00133 0.00000 -0.08066 -0.08117 -1.17871 D52 3.09216 -0.00130 0.00000 -0.10110 -0.10164 2.99052 D53 -0.49592 0.00243 0.00000 -0.02399 -0.02333 -0.51925 D54 1.63362 0.00233 0.00000 -0.02104 -0.02071 1.61291 D55 -2.62554 0.00150 0.00000 -0.03651 -0.03626 -2.66180 D56 -2.70499 0.00209 0.00000 -0.03528 -0.03475 -2.73973 D57 -0.57545 0.00199 0.00000 -0.03233 -0.03212 -0.60757 D58 1.44858 0.00116 0.00000 -0.04780 -0.04768 1.40090 D59 1.53002 0.00270 0.00000 -0.04312 -0.04269 1.48733 D60 -2.62363 0.00260 0.00000 -0.04017 -0.04007 -2.66369 D61 -0.59960 0.00177 0.00000 -0.05564 -0.05562 -0.65522 D62 -0.08087 -0.00022 0.00000 0.08998 0.09088 0.01001 D63 3.02324 0.00002 0.00000 0.10528 0.10609 3.12933 D64 0.05944 -0.00004 0.00000 -0.06588 -0.06603 -0.00659 D65 -3.04085 -0.00060 0.00000 -0.08132 -0.08174 -3.12260 D66 -0.12421 -0.00403 0.00000 0.08981 0.08958 -0.03463 D67 -1.87536 -0.00180 0.00000 0.08787 0.08822 -1.78713 D68 1.77923 -0.00156 0.00000 0.07372 0.07408 1.85331 D69 1.65738 -0.00178 0.00000 0.10427 0.10285 1.76023 D70 -0.09377 0.00044 0.00000 0.10233 0.10149 0.00772 D71 -2.72237 0.00068 0.00000 0.08818 0.08735 -2.63502 D72 -1.93866 -0.00277 0.00000 0.05673 0.05618 -1.88247 D73 2.59338 -0.00055 0.00000 0.05479 0.05482 2.64820 D74 -0.03522 -0.00031 0.00000 0.04064 0.04068 0.00546 D75 -1.90250 -0.00112 0.00000 -0.12385 -0.12228 -2.02478 D76 1.28630 -0.00139 0.00000 -0.14276 -0.14122 1.14508 D77 0.07310 0.00026 0.00000 -0.08287 -0.08278 -0.00969 D78 -3.02129 0.00000 0.00000 -0.10178 -0.10172 -3.12301 D79 2.79664 -0.00178 0.00000 -0.14022 -0.14115 2.65549 D80 -0.29775 -0.00205 0.00000 -0.15913 -0.16008 -0.45784 D81 1.91273 -0.00007 0.00000 -0.02018 -0.02156 1.89117 D82 -1.28085 0.00061 0.00000 -0.00135 -0.00217 -1.28302 D83 -0.01371 0.00025 0.00000 0.01442 0.01419 0.00048 D84 3.07590 0.00093 0.00000 0.03325 0.03358 3.10947 D85 -2.68552 0.00045 0.00000 0.01808 0.01766 -2.66786 D86 0.40408 0.00112 0.00000 0.03691 0.03705 0.44113 Item Value Threshold Converged? Maximum Force 0.029508 0.000450 NO RMS Force 0.003211 0.000300 NO Maximum Displacement 0.431173 0.001800 NO RMS Displacement 0.080222 0.001200 NO Predicted change in Energy=-5.322883D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.211444 -2.355383 0.094535 2 6 0 -0.830182 -2.565339 0.391003 3 6 0 -1.764330 -0.037701 0.170859 4 6 0 -2.674171 -1.050413 -0.087727 5 1 0 -2.778432 -3.269202 -0.130976 6 1 0 -3.634881 -0.806457 -0.562229 7 1 0 -1.944339 1.010202 -0.115482 8 1 0 -0.423708 -3.585740 0.333780 9 6 0 -0.834435 -0.268992 1.322943 10 1 0 -0.162015 0.601731 1.513636 11 1 0 -1.504713 -0.386647 2.223984 12 6 0 -0.049279 -1.557654 1.165646 13 1 0 0.925321 -1.328098 0.654747 14 1 0 0.233089 -1.968522 2.171400 15 8 0 -1.733439 -1.666618 -3.140700 16 6 0 -0.547833 -0.435217 -1.516133 17 6 0 -0.045515 -1.762341 -1.496139 18 1 0 0.024742 0.460810 -1.254892 19 1 0 0.969617 -2.049167 -1.211406 20 6 0 -1.616268 -0.391764 -2.551409 21 8 0 -2.355462 0.473956 -2.992405 22 6 0 -0.798973 -2.527645 -2.521735 23 8 0 -0.766541 -3.672463 -2.943325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428236 0.000000 3 C 2.361649 2.703710 0.000000 4 C 1.396525 2.434025 1.385735 0.000000 5 H 1.098816 2.136249 3.400310 2.221659 0.000000 6 H 2.203789 3.445091 2.151131 1.098923 2.642840 7 H 3.382693 3.779201 1.101134 2.186221 4.359960 8 H 2.183350 1.099870 3.796366 3.416158 2.420933 9 C 2.785348 2.478253 1.498498 2.446474 3.859308 10 H 3.867625 3.425942 2.186169 3.406592 4.953232 11 H 2.984953 2.926005 2.098687 2.674364 3.934122 12 C 2.541379 1.491748 2.498251 2.952676 3.472593 13 H 3.347902 2.163821 3.022168 3.685746 4.254766 14 H 3.230908 2.157903 3.423436 3.794567 4.007737 15 O 3.342100 3.754531 3.690630 3.253511 3.566333 16 C 3.008138 2.873031 2.117505 2.634412 3.863380 17 C 2.751943 2.195863 2.950863 3.065991 3.406338 18 H 3.840889 3.549288 2.341380 3.306086 4.799371 19 H 3.452303 2.464432 3.664849 3.941746 4.087014 20 C 3.348291 3.741677 2.749187 2.760925 3.935578 21 O 4.189881 4.797004 3.258446 3.295821 4.730530 22 C 2.978190 2.913149 3.792334 3.409249 3.191221 23 O 3.612622 3.513903 4.889296 4.320722 3.481326 6 7 8 9 10 6 H 0.000000 7 H 2.521461 0.000000 8 H 4.340378 4.861773 0.000000 9 C 3.418368 2.222001 3.485392 0.000000 10 H 4.284040 2.448989 4.358378 1.116545 0.000000 11 H 3.532257 2.759992 3.869837 1.129154 1.812270 12 C 4.050480 3.438957 2.223810 1.517189 2.190148 13 H 4.748535 3.780985 2.649500 2.159846 2.375759 14 H 4.876916 4.340947 2.534487 2.178965 2.682343 15 O 3.317208 4.044971 4.179765 4.762948 5.410880 16 C 3.252325 2.449753 3.655596 2.858343 3.225464 17 C 3.830072 3.633007 2.610827 3.286291 3.828989 18 H 3.934283 2.340377 4.370304 2.813544 2.778396 19 H 4.813228 4.364851 2.586505 3.584209 3.966573 20 C 2.864193 2.829643 4.466318 3.954357 4.430177 21 O 3.030202 2.955211 5.592523 4.635485 5.013176 22 C 3.852859 4.429253 3.068281 4.459184 5.146157 23 O 4.702232 5.595646 3.296129 5.457954 6.204730 11 12 13 14 15 11 H 0.000000 12 C 2.147004 0.000000 13 H 3.042023 1.124082 0.000000 14 H 2.350542 1.122535 1.785935 0.000000 15 O 5.520007 4.625245 4.646399 5.672458 0.000000 16 C 3.860888 2.949637 2.771307 4.069246 2.358226 17 C 4.226241 2.669647 2.399459 3.683880 2.358565 18 H 3.893584 3.152568 2.767302 4.205300 3.342667 19 H 4.548427 2.632511 2.001107 3.462998 3.342908 20 C 4.776699 4.198959 4.197122 5.311423 1.409342 21 O 5.354916 5.170620 5.226151 6.271457 2.234046 22 C 5.253931 3.885834 3.808168 4.837694 1.413405 23 O 6.167865 4.676593 4.615687 5.482981 2.235456 16 17 18 19 20 16 C 0.000000 17 C 1.419148 0.000000 18 H 1.094967 2.237306 0.000000 19 H 2.236145 1.092628 2.682288 0.000000 20 C 1.488368 2.336523 2.258484 3.351029 0.000000 21 O 2.504695 3.546222 2.946946 4.538090 1.220801 22 C 2.335072 1.485004 3.348771 2.252513 2.287103 23 O 3.544639 2.502557 4.534410 2.940897 3.411542 21 22 23 21 O 0.000000 22 C 3.413766 0.000000 23 O 4.440706 1.220408 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 0.852027 -0.625120 1.470072 2 6 0 1.270954 -1.400988 0.346511 3 6 0 1.350259 1.297124 0.191741 4 6 0 0.828022 0.766906 1.360673 5 1 0 0.418239 -1.206399 2.295504 6 1 0 0.289355 1.422666 2.058848 7 1 0 1.216245 2.352050 -0.094031 8 1 0 1.099192 -2.487310 0.357338 9 6 0 2.551448 0.597115 -0.367392 10 1 0 2.956574 1.100311 -1.278072 11 1 0 3.337144 0.668686 0.440412 12 6 0 2.283064 -0.875453 -0.615132 13 1 0 1.933348 -1.006682 -1.675338 14 1 0 3.236160 -1.464039 -0.542611 15 8 0 -2.152577 0.135176 0.219497 16 6 0 -0.224178 0.616249 -1.049785 17 6 0 -0.358118 -0.795526 -0.995634 18 1 0 0.242436 1.175495 -1.867384 19 1 0 -0.005928 -1.493082 -1.759318 20 6 0 -1.357194 1.189199 -0.273098 21 8 0 -1.737519 2.318520 -0.007877 22 6 0 -1.574174 -1.086229 -0.194424 23 8 0 -2.166832 -2.098866 0.141313 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2706398 0.8542694 0.6483985 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8725822704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999108 0.037071 0.000899 0.020212 Ang= 4.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.415701054774E-01 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 0.9991 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 0.030319981 -0.009577838 0.005860076 2 6 -0.023100290 0.010973518 -0.012009892 3 6 0.016356178 0.015356131 0.004205464 4 6 -0.005949222 -0.018813525 -0.002538123 5 1 -0.007270857 0.004753561 -0.002418154 6 1 -0.002217858 -0.004812590 0.000091012 7 1 -0.004422904 0.000407343 0.001889646 8 1 0.000564813 0.000474616 0.000172551 9 6 -0.004171097 -0.000489374 0.000832220 10 1 0.001254091 -0.000077005 -0.002684932 11 1 0.002062596 0.003035925 0.002054814 12 6 0.000689946 0.000925669 -0.000830430 13 1 0.001670505 -0.001379817 0.002116159 14 1 -0.003348873 -0.000762031 0.001019960 15 8 -0.000050800 -0.000800785 0.002093736 16 6 0.004119863 -0.001606918 0.003105641 17 6 -0.008324176 0.004417778 0.004975724 18 1 0.000988114 -0.000848458 -0.001925947 19 1 -0.000891095 -0.002071201 -0.001126907 20 6 0.003184858 -0.002740480 -0.004440440 21 8 -0.000515110 0.000488307 0.000553340 22 6 -0.000365796 0.003117898 -0.001822910 23 8 -0.000582868 0.000029273 0.000827389 ------------------------------------------------------------------- Cartesian Forces: Max 0.030319981 RMS 0.006782876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023540406 RMS 0.003094773 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.06175 -0.00646 0.00207 0.00637 0.00903 Eigenvalues --- 0.01108 0.01263 0.01551 0.01704 0.01867 Eigenvalues --- 0.02491 0.03045 0.03104 0.03271 0.03430 Eigenvalues --- 0.03536 0.03585 0.03611 0.03721 0.03904 Eigenvalues --- 0.04102 0.04221 0.04587 0.05099 0.05412 Eigenvalues --- 0.05741 0.06120 0.06738 0.07206 0.07404 Eigenvalues --- 0.08090 0.08724 0.10046 0.10161 0.10784 Eigenvalues --- 0.11668 0.13998 0.15298 0.16528 0.20271 Eigenvalues --- 0.26464 0.28509 0.28930 0.29794 0.30531 Eigenvalues --- 0.31747 0.31908 0.32140 0.32281 0.32376 Eigenvalues --- 0.32464 0.33243 0.33843 0.34146 0.35300 Eigenvalues --- 0.37275 0.38727 0.39955 0.44298 0.49006 Eigenvalues --- 0.56754 1.10495 1.11400 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D69 D79 1 -0.60627 -0.52990 0.16255 0.15257 -0.14929 A33 D80 D32 D5 D67 1 0.14107 -0.13892 -0.12946 0.11534 -0.10573 RFO step: Lambda0=3.200717220D-05 Lambda=-1.05298718D-02. 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)= 0.08004196 RMS(Int)= 0.00368939 Iteration 2 RMS(Cart)= 0.00447270 RMS(Int)= 0.00068848 Iteration 3 RMS(Cart)= 0.00000888 RMS(Int)= 0.00068843 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69897 -0.02354 0.00000 -0.08143 -0.08107 2.61790 R2 2.63905 -0.00640 0.00000 -0.00168 -0.00093 2.63812 R3 2.07646 0.00029 0.00000 0.00350 0.00350 2.07997 R4 2.07845 -0.00024 0.00000 0.00365 0.00365 2.08211 R5 2.81899 0.00296 0.00000 0.00612 0.00604 2.82504 R6 4.14958 -0.00435 0.00000 0.00813 0.00778 4.15736 R7 2.61866 0.01706 0.00000 0.04767 0.04798 2.66664 R8 2.08084 0.00062 0.00000 -0.00119 -0.00119 2.07965 R9 2.83175 -0.00258 0.00000 -0.00095 -0.00100 2.83075 R10 4.00151 0.00108 0.00000 0.04156 0.04152 4.04303 R11 2.07666 0.00083 0.00000 -0.00019 -0.00019 2.07647 R12 2.10996 0.00024 0.00000 0.00159 0.00159 2.11156 R13 2.13379 0.00010 0.00000 0.00137 0.00137 2.13516 R14 2.86707 -0.00008 0.00000 0.00668 0.00665 2.87372 R15 2.12421 0.00020 0.00000 -0.00154 -0.00154 2.12266 R16 2.12128 0.00035 0.00000 0.00196 0.00196 2.12325 R17 2.66327 -0.00220 0.00000 -0.01068 -0.01054 2.65273 R18 2.67095 -0.00317 0.00000 -0.00853 -0.00820 2.66275 R19 2.68180 -0.00523 0.00000 -0.01815 -0.01908 2.66272 R20 2.06919 -0.00064 0.00000 -0.00366 -0.00366 2.06552 R21 2.81261 0.00113 0.00000 0.01519 0.01495 2.82755 R22 2.06477 -0.00058 0.00000 -0.00137 -0.00137 2.06340 R23 2.80625 -0.00042 0.00000 -0.00390 -0.00383 2.80242 R24 2.30698 0.00046 0.00000 0.00075 0.00075 2.30773 R25 2.30624 -0.00033 0.00000 0.00006 0.00006 2.30630 A1 2.07705 0.00294 0.00000 -0.00046 -0.00115 2.07590 A2 2.00355 0.00779 0.00000 0.14780 0.14824 2.15179 A3 2.18874 -0.01065 0.00000 -0.14785 -0.14751 2.04123 A4 2.07487 -0.00251 0.00000 -0.00013 0.00013 2.07499 A5 2.11152 0.00333 0.00000 0.01525 0.01503 2.12655 A6 1.68448 0.00127 0.00000 -0.00562 -0.00639 1.67809 A7 2.04908 -0.00107 0.00000 -0.01434 -0.01430 2.03477 A8 1.73401 -0.00015 0.00000 -0.01651 -0.01562 1.71839 A9 1.58299 -0.00014 0.00000 0.02020 0.01970 1.60269 A10 2.14079 0.00241 0.00000 0.00196 0.00228 2.14307 A11 2.02429 -0.00319 0.00000 -0.02108 -0.02028 2.00401 A12 1.66226 -0.00360 0.00000 -0.05504 -0.05523 1.60704 A13 2.03561 0.00059 0.00000 0.01691 0.01590 2.05151 A14 1.63624 0.00104 0.00000 0.01320 0.01315 1.64939 A15 1.79983 0.00338 0.00000 0.04977 0.04870 1.84853 A16 2.02750 -0.00090 0.00000 0.01482 0.01410 2.04161 A17 2.15731 -0.00495 0.00000 -0.09387 -0.09340 2.06391 A18 2.08557 0.00583 0.00000 0.07691 0.07712 2.16268 A19 1.96563 0.00039 0.00000 -0.00267 -0.00221 1.96342 A20 1.83509 0.00204 0.00000 0.00038 0.00049 1.83557 A21 1.95253 -0.00354 0.00000 0.01139 0.01042 1.96295 A22 1.87807 -0.00097 0.00000 -0.00756 -0.00772 1.87035 A23 1.94811 0.00218 0.00000 0.00057 0.00040 1.94850 A24 1.87699 -0.00003 0.00000 -0.00308 -0.00235 1.87464 A25 1.93552 0.00123 0.00000 0.00389 0.00397 1.93949 A26 1.93457 -0.00015 0.00000 0.00583 0.00565 1.94022 A27 1.92804 -0.00112 0.00000 -0.01300 -0.01291 1.91513 A28 1.89901 0.00006 0.00000 0.00273 0.00231 1.90132 A29 1.92642 -0.00042 0.00000 -0.00037 -0.00006 1.92635 A30 1.83783 0.00035 0.00000 0.00098 0.00102 1.83885 A31 1.88912 -0.00163 0.00000 -0.00727 -0.00839 1.88073 A32 1.94731 -0.00261 0.00000 -0.02713 -0.02917 1.91814 A33 1.52750 0.00080 0.00000 0.01911 0.01985 1.54735 A34 1.70749 0.00247 0.00000 0.03543 0.03673 1.74422 A35 2.18560 0.00145 0.00000 0.00533 0.00633 2.19193 A36 1.86627 -0.00144 0.00000 -0.01903 -0.01969 1.84658 A37 2.11465 -0.00029 0.00000 0.00073 0.00003 2.11468 A38 1.80041 0.00269 0.00000 0.03225 0.02992 1.83032 A39 1.58284 -0.00029 0.00000 0.00126 0.00170 1.58454 A40 1.79648 -0.00209 0.00000 -0.05819 -0.05704 1.73944 A41 2.18709 -0.00024 0.00000 0.00337 0.00390 2.19099 A42 1.86776 0.00074 0.00000 0.01440 0.01440 1.88216 A43 2.11307 -0.00073 0.00000 -0.00747 -0.00811 2.10496 A44 1.90087 0.00137 0.00000 0.01177 0.01031 1.91118 A45 2.02649 -0.00014 0.00000 -0.00293 -0.00268 2.02381 A46 2.35552 -0.00121 0.00000 -0.00779 -0.00751 2.34801 A47 1.90070 0.00096 0.00000 -0.00082 -0.00165 1.89905 A48 2.02388 -0.00039 0.00000 -0.00087 -0.00066 2.02322 A49 2.35821 -0.00056 0.00000 0.00249 0.00270 2.36091 D1 -2.92795 -0.00044 0.00000 0.01156 0.01173 -2.91622 D2 0.54903 0.00066 0.00000 0.01169 0.01157 0.56060 D3 -1.10472 -0.00050 0.00000 -0.01118 -0.01031 -1.11503 D4 0.04527 -0.00099 0.00000 -0.00625 -0.00624 0.03903 D5 -2.76094 0.00011 0.00000 -0.00612 -0.00639 -2.76733 D6 1.86849 -0.00106 0.00000 -0.02898 -0.02827 1.84022 D7 -0.11077 0.00062 0.00000 0.02271 0.02278 -0.08798 D8 2.85826 0.00110 0.00000 0.01690 0.01755 2.87581 D9 -3.06460 -0.00089 0.00000 0.00967 0.00966 -3.05495 D10 -0.09557 -0.00040 0.00000 0.00386 0.00442 -0.09116 D11 -0.18393 -0.00169 0.00000 -0.05673 -0.05699 -0.24092 D12 -2.29523 -0.00249 0.00000 -0.06673 -0.06649 -2.36172 D13 1.95768 -0.00215 0.00000 -0.06354 -0.06327 1.89441 D14 -2.99490 -0.00033 0.00000 -0.05913 -0.05966 -3.05457 D15 1.17698 -0.00112 0.00000 -0.06913 -0.06916 1.10782 D16 -0.85330 -0.00078 0.00000 -0.06594 -0.06594 -0.91924 D17 1.52697 0.00004 0.00000 -0.04955 -0.05063 1.47634 D18 -0.58433 -0.00076 0.00000 -0.05955 -0.06013 -0.64447 D19 -2.61461 -0.00042 0.00000 -0.05636 -0.05691 -2.67152 D20 1.01734 0.00332 0.00000 -0.06338 -0.06472 0.95262 D21 -3.05598 0.00349 0.00000 -0.05340 -0.05398 -3.10996 D22 -0.92385 0.00232 0.00000 -0.07003 -0.06982 -0.99367 D23 3.12505 0.00100 0.00000 -0.06878 -0.06963 3.05541 D24 -0.94827 0.00117 0.00000 -0.05880 -0.05889 -1.00717 D25 1.18385 0.00000 0.00000 -0.07543 -0.07473 1.10912 D26 -1.09975 -0.00013 0.00000 -0.08116 -0.08215 -1.18191 D27 1.11011 0.00004 0.00000 -0.07118 -0.07141 1.03870 D28 -3.04095 -0.00113 0.00000 -0.08781 -0.08725 -3.12820 D29 2.93404 -0.00094 0.00000 -0.00044 -0.00069 2.93335 D30 -0.04250 -0.00030 0.00000 0.02276 0.02311 -0.01940 D31 -0.64772 -0.00136 0.00000 -0.00216 -0.00233 -0.65004 D32 2.65893 -0.00073 0.00000 0.02104 0.02147 2.68040 D33 1.22602 -0.00024 0.00000 0.01966 0.01946 1.24548 D34 -1.75052 0.00039 0.00000 0.04285 0.04326 -1.70727 D35 -3.09048 -0.00306 0.00000 -0.04491 -0.04534 -3.13581 D36 -1.05042 -0.00280 0.00000 -0.05512 -0.05542 -1.10583 D37 0.98169 -0.00343 0.00000 -0.05284 -0.05265 0.92904 D38 -0.36182 -0.00291 0.00000 -0.04967 -0.04980 -0.41162 D39 1.67824 -0.00265 0.00000 -0.05988 -0.05988 1.61836 D40 -2.57284 -0.00328 0.00000 -0.05761 -0.05712 -2.62996 D41 1.40220 0.00038 0.00000 -0.00088 0.00012 1.40232 D42 -2.84093 0.00064 0.00000 -0.01109 -0.00996 -2.85088 D43 -0.80882 0.00001 0.00000 -0.00881 -0.00720 -0.81601 D44 -1.02341 0.00426 0.00000 -0.08394 -0.08230 -1.10571 D45 3.04085 0.00293 0.00000 -0.09203 -0.09099 2.94986 D46 0.92689 0.00304 0.00000 -0.09648 -0.09630 0.83059 D47 3.10774 0.00216 0.00000 -0.08032 -0.07916 3.02858 D48 0.88881 0.00083 0.00000 -0.08840 -0.08784 0.80096 D49 -1.22515 0.00093 0.00000 -0.09286 -0.09316 -1.31830 D50 1.04022 0.00055 0.00000 -0.11198 -0.11157 0.92865 D51 -1.17871 -0.00079 0.00000 -0.12006 -0.12025 -1.29896 D52 2.99052 -0.00068 0.00000 -0.12452 -0.12557 2.86495 D53 -0.51925 -0.00006 0.00000 0.05306 0.05332 -0.46593 D54 1.61291 0.00058 0.00000 0.06465 0.06454 1.67746 D55 -2.66180 0.00081 0.00000 0.06718 0.06705 -2.59475 D56 -2.73973 0.00051 0.00000 0.04704 0.04755 -2.69219 D57 -0.60757 0.00115 0.00000 0.05864 0.05876 -0.54880 D58 1.40090 0.00138 0.00000 0.06117 0.06127 1.46218 D59 1.48733 0.00048 0.00000 0.05780 0.05812 1.54545 D60 -2.66369 0.00112 0.00000 0.06940 0.06934 -2.59435 D61 -0.65522 0.00134 0.00000 0.07193 0.07185 -0.58337 D62 0.01001 -0.00065 0.00000 0.08413 0.08500 0.09500 D63 3.12933 0.00035 0.00000 0.12325 0.12455 -3.02931 D64 -0.00659 0.00071 0.00000 -0.05534 -0.05582 -0.06241 D65 -3.12260 0.00054 0.00000 -0.08112 -0.08202 3.07857 D66 -0.03463 0.00209 0.00000 0.11200 0.11192 0.07729 D67 -1.78713 0.00050 0.00000 0.08454 0.08501 -1.70212 D68 1.85331 0.00112 0.00000 0.06574 0.06598 1.91928 D69 1.76023 0.00186 0.00000 0.11871 0.11829 1.87852 D70 0.00772 0.00027 0.00000 0.09125 0.09139 0.09911 D71 -2.63502 0.00089 0.00000 0.07245 0.07235 -2.56267 D72 -1.88247 0.00107 0.00000 0.09209 0.09142 -1.79105 D73 2.64820 -0.00052 0.00000 0.06463 0.06451 2.71272 D74 0.00546 0.00010 0.00000 0.04583 0.04548 0.05094 D75 -2.02478 0.00260 0.00000 -0.06054 -0.05857 -2.08335 D76 1.14508 0.00131 0.00000 -0.11037 -0.10863 1.03645 D77 -0.00969 0.00032 0.00000 -0.08141 -0.08180 -0.09149 D78 -3.12301 -0.00097 0.00000 -0.13124 -0.13186 3.02831 D79 2.65549 0.00020 0.00000 -0.10478 -0.10465 2.55084 D80 -0.45784 -0.00109 0.00000 -0.15461 -0.15471 -0.61254 D81 1.89117 0.00188 0.00000 0.02123 0.01873 1.90990 D82 -1.28302 0.00210 0.00000 0.05399 0.05211 -1.23091 D83 0.00048 -0.00050 0.00000 0.00398 0.00417 0.00464 D84 3.10947 -0.00028 0.00000 0.03674 0.03754 -3.13617 D85 -2.66786 -0.00006 0.00000 -0.01721 -0.01745 -2.68531 D86 0.44113 0.00016 0.00000 0.01555 0.01593 0.45706 Item Value Threshold Converged? Maximum Force 0.023540 0.000450 NO RMS Force 0.003095 0.000300 NO Maximum Displacement 0.355663 0.001800 NO RMS Displacement 0.080131 0.001200 NO Predicted change in Energy=-7.549276D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.183425 -2.327853 0.047452 2 6 0 -0.851286 -2.553019 0.353818 3 6 0 -1.708075 0.012519 0.202599 4 6 0 -2.632034 -1.013057 -0.090261 5 1 0 -2.875636 -3.126078 -0.261021 6 1 0 -3.603597 -0.842995 -0.574568 7 1 0 -1.888563 1.067845 -0.052000 8 1 0 -0.446773 -3.572841 0.252308 9 6 0 -0.792049 -0.275803 1.352241 10 1 0 -0.081777 0.562933 1.553710 11 1 0 -1.467608 -0.364417 2.253571 12 6 0 -0.064247 -1.601987 1.197009 13 1 0 0.950288 -1.411394 0.754159 14 1 0 0.131897 -2.060686 2.203756 15 8 0 -1.701224 -1.739927 -3.159538 16 6 0 -0.575868 -0.395737 -1.566244 17 6 0 -0.034887 -1.695123 -1.500212 18 1 0 -0.024130 0.532387 -1.396302 19 1 0 0.980723 -1.944496 -1.186198 20 6 0 -1.682596 -0.465733 -2.570783 21 8 0 -2.543671 0.311817 -2.951947 22 6 0 -0.744619 -2.533881 -2.496201 23 8 0 -0.684037 -3.701136 -2.847373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385335 0.000000 3 C 2.393193 2.709048 0.000000 4 C 1.396032 2.395778 1.411125 0.000000 5 H 1.100670 2.191898 3.380671 2.133860 0.000000 6 H 2.146765 3.370652 2.220112 1.098821 2.416755 7 H 3.409927 3.788309 1.100504 2.210060 4.313583 8 H 2.146606 1.101804 3.801074 3.383077 2.522396 9 C 2.801662 2.487181 1.497969 2.451510 3.881754 10 H 3.878451 3.426520 2.184789 3.419093 4.970684 11 H 3.038822 2.962920 2.099141 2.696326 3.991553 12 C 2.517792 1.494946 2.509512 2.932138 3.514629 13 H 3.340582 2.170080 3.065720 3.701993 4.313749 14 H 3.175176 2.152049 3.418817 3.741572 4.031804 15 O 3.295901 3.705022 3.791448 3.288649 3.420828 16 C 2.986859 2.901096 2.139479 2.605269 3.800961 17 C 2.722466 2.199981 2.935160 3.032877 3.413660 18 H 3.863671 3.642367 2.379584 3.300804 4.775387 19 H 3.417701 2.469454 3.603928 3.888530 4.138066 20 C 3.251688 3.687971 2.814431 2.711823 3.719648 21 O 4.011737 4.690366 3.277035 3.154734 4.378402 22 C 2.929638 2.852078 3.833526 3.415228 3.144512 23 O 3.537525 3.404962 4.913473 4.315336 3.438461 6 7 8 9 10 6 H 0.000000 7 H 2.620254 0.000000 8 H 4.254564 4.869017 0.000000 9 C 3.455300 2.231507 3.492781 0.000000 10 H 4.348496 2.469355 4.351033 1.117387 0.000000 11 H 3.576291 2.746677 3.916777 1.129880 1.808399 12 C 4.030081 3.466432 2.218795 1.520708 2.194178 13 H 4.777704 3.854295 2.622115 2.164025 2.366940 14 H 4.812044 4.354124 2.535670 2.182787 2.711382 15 O 3.332504 4.192311 4.071108 4.829742 5.490035 16 C 3.217235 2.481567 3.663030 2.928936 3.301104 17 C 3.783996 3.628694 2.601307 3.274789 3.798349 18 H 3.921672 2.360079 4.444034 2.966034 2.950734 19 H 4.754301 4.312007 2.599721 3.517232 3.863056 20 C 2.795970 2.956104 4.376211 4.027314 4.542270 21 O 2.847625 3.067644 5.454796 4.683963 5.140518 22 C 3.837385 4.500572 2.953380 4.462248 5.141147 23 O 4.675301 5.657576 3.111395 5.420454 6.157478 11 12 13 14 15 11 H 0.000000 12 C 2.148796 0.000000 13 H 3.031603 1.123264 0.000000 14 H 2.332000 1.123574 1.786806 0.000000 15 O 5.590023 4.655988 4.738721 5.676984 0.000000 16 C 3.922648 3.058163 2.957191 4.181613 2.368936 17 C 4.232535 2.698988 2.476542 3.725699 2.352031 18 H 4.026097 3.358932 3.058146 4.439459 3.329423 19 H 4.508102 2.624681 2.012488 3.496541 3.335979 20 C 4.830204 4.255159 4.345295 5.350933 1.403763 21 O 5.358416 5.198464 5.377027 6.274449 2.227659 22 C 5.271586 3.869254 3.833735 4.804351 1.409068 23 O 6.145511 4.598651 4.570007 5.373150 2.231245 16 17 18 19 20 16 C 0.000000 17 C 1.409051 0.000000 18 H 1.093028 2.229959 0.000000 19 H 2.228467 1.091904 2.681199 0.000000 20 C 1.496277 2.317858 2.264102 3.346204 0.000000 21 O 2.508596 3.525527 2.969304 4.542045 1.221196 22 C 2.337724 1.482979 3.336298 2.245058 2.272135 23 O 3.546640 2.502064 4.523693 2.935423 3.397272 21 22 23 21 O 0.000000 22 C 3.397394 0.000000 23 O 4.424134 1.220441 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 0.772356 -0.531069 1.464042 2 6 0 1.201953 -1.361699 0.441959 3 6 0 1.409352 1.315159 0.080912 4 6 0 0.818711 0.851413 1.275633 5 1 0 0.237604 -0.895602 2.354341 6 1 0 0.252128 1.489946 1.967491 7 1 0 1.329262 2.359338 -0.257294 8 1 0 0.970185 -2.437428 0.497306 9 6 0 2.595981 0.526401 -0.381346 10 1 0 3.036087 0.930058 -1.325762 11 1 0 3.371544 0.656127 0.430011 12 6 0 2.297956 -0.960685 -0.492295 13 1 0 2.031576 -1.200666 -1.556801 14 1 0 3.221560 -1.562056 -0.273831 15 8 0 -2.185435 0.112531 0.160118 16 6 0 -0.243213 0.631098 -1.093166 17 6 0 -0.344748 -0.771645 -1.006995 18 1 0 0.161928 1.188612 -1.941546 19 1 0 0.047106 -1.482343 -1.737485 20 6 0 -1.377949 1.172343 -0.281825 21 8 0 -1.719555 2.289255 0.074731 22 6 0 -1.559388 -1.091655 -0.218661 23 8 0 -2.105641 -2.117280 0.154404 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2837553 0.8584239 0.6496674 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4112939789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 0.014487 0.005257 0.001873 Ang= 1.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.428757547918E-01 A.U. after 16 cycles NFock= 15 Conv=0.24D-08 -V/T= 0.9991 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 -0.007785182 0.001363947 0.000173379 2 6 0.009468596 -0.005139525 0.000794436 3 6 -0.010230409 -0.011700217 -0.001294960 4 6 0.008085136 0.012183012 0.002581809 5 1 0.003926793 -0.004579777 0.000333854 6 1 0.000005146 0.005647146 0.000559696 7 1 -0.003422357 -0.001412774 0.001556726 8 1 0.001972845 -0.000071354 0.000348229 9 6 -0.003338983 -0.000416952 -0.001067234 10 1 0.001330617 -0.000580122 -0.002981256 11 1 0.001777478 0.002722001 0.001253257 12 6 -0.001116287 0.002541738 -0.002976602 13 1 0.000750473 -0.001894627 0.000617853 14 1 -0.003260781 0.000029911 0.000359545 15 8 -0.002547890 -0.001483867 0.001137971 16 6 0.000948579 -0.002224660 -0.001709359 17 6 0.002175237 0.000319520 0.002255580 18 1 -0.000783663 0.000263112 0.000688973 19 1 -0.000078093 -0.001795327 -0.000336037 20 6 -0.000281212 0.006476007 -0.000610832 21 8 0.001105676 0.001834987 -0.001404762 22 6 0.000295604 -0.001532241 -0.000016283 23 8 0.001002676 -0.000549938 -0.000263981 ------------------------------------------------------------------- Cartesian Forces: Max 0.012183012 RMS 0.003581679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013741430 RMS 0.002012712 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping 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 --- -0.06190 -0.00514 0.00300 0.00694 0.00924 Eigenvalues --- 0.01089 0.01254 0.01554 0.01790 0.01881 Eigenvalues --- 0.02497 0.03030 0.03095 0.03262 0.03463 Eigenvalues --- 0.03535 0.03589 0.03619 0.03717 0.03926 Eigenvalues --- 0.04130 0.04242 0.04596 0.05111 0.05454 Eigenvalues --- 0.05798 0.06305 0.06746 0.07214 0.07461 Eigenvalues --- 0.08551 0.09421 0.10108 0.10292 0.10791 Eigenvalues --- 0.11678 0.14036 0.15309 0.16630 0.20267 Eigenvalues --- 0.26450 0.28536 0.28964 0.29897 0.30690 Eigenvalues --- 0.31796 0.31912 0.32146 0.32282 0.32376 Eigenvalues --- 0.32493 0.33256 0.33862 0.34140 0.35299 Eigenvalues --- 0.37333 0.38888 0.40611 0.45371 0.49023 Eigenvalues --- 0.56833 1.10492 1.11405 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D69 D79 1 0.60689 0.52986 -0.16044 -0.15159 0.14380 A33 D80 D32 D5 D67 1 -0.13723 0.13140 0.13058 -0.11649 0.10625 RFO step: Lambda0=1.537647058D-05 Lambda=-9.47730774D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07770171 RMS(Int)= 0.00532114 Iteration 2 RMS(Cart)= 0.00571927 RMS(Int)= 0.00104033 Iteration 3 RMS(Cart)= 0.00003980 RMS(Int)= 0.00103962 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00103962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61790 0.00575 0.00000 0.02475 0.02487 2.64278 R2 2.63812 0.00832 0.00000 0.01550 0.01536 2.65347 R3 2.07997 0.00076 0.00000 0.00102 0.00102 2.08098 R4 2.08211 0.00076 0.00000 0.00091 0.00091 2.08302 R5 2.82504 -0.00347 0.00000 -0.01037 -0.01004 2.81500 R6 4.15736 -0.00114 0.00000 -0.04616 -0.04570 4.11166 R7 2.66664 -0.01374 0.00000 -0.05187 -0.05218 2.61446 R8 2.07965 -0.00115 0.00000 0.00121 0.00121 2.08086 R9 2.83075 -0.00226 0.00000 -0.01299 -0.01362 2.81713 R10 4.04303 0.00240 0.00000 0.02812 0.02789 4.07092 R11 2.07647 0.00062 0.00000 0.00576 0.00576 2.08223 R12 2.11156 -0.00013 0.00000 0.00479 0.00479 2.11635 R13 2.13516 -0.00028 0.00000 -0.00231 -0.00231 2.13285 R14 2.87372 -0.00020 0.00000 -0.00106 -0.00106 2.87266 R15 2.12266 0.00011 0.00000 0.00043 0.00043 2.12309 R16 2.12325 -0.00026 0.00000 0.00190 0.00190 2.12515 R17 2.65273 0.00272 0.00000 0.01205 0.01244 2.66517 R18 2.66275 0.00302 0.00000 0.00977 0.01012 2.67287 R19 2.66272 0.00245 0.00000 -0.00912 -0.00927 2.65345 R20 2.06552 -0.00007 0.00000 0.00419 0.00419 2.06971 R21 2.82755 -0.00035 0.00000 -0.00781 -0.00792 2.81964 R22 2.06340 0.00024 0.00000 0.00071 0.00071 2.06411 R23 2.80242 0.00088 0.00000 0.00847 0.00831 2.81073 R24 2.30773 0.00083 0.00000 -0.00056 -0.00056 2.30716 R25 2.30630 0.00065 0.00000 0.00040 0.00040 2.30670 A1 2.07590 -0.00154 0.00000 0.00051 -0.00063 2.07527 A2 2.15179 -0.00545 0.00000 -0.08999 -0.08927 2.06252 A3 2.04123 0.00696 0.00000 0.08872 0.08920 2.13043 A4 2.07499 0.00174 0.00000 0.02494 0.02461 2.09960 A5 2.12655 -0.00245 0.00000 -0.02458 -0.02535 2.10120 A6 1.67809 0.00024 0.00000 0.02304 0.02381 1.70190 A7 2.03477 0.00078 0.00000 -0.00498 -0.00387 2.03090 A8 1.71839 0.00031 0.00000 0.00186 0.00195 1.72034 A9 1.60269 -0.00089 0.00000 -0.01305 -0.01468 1.58801 A10 2.14307 -0.00172 0.00000 -0.02682 -0.02740 2.11567 A11 2.00401 0.00179 0.00000 0.04602 0.04471 2.04872 A12 1.60704 0.00218 0.00000 0.02182 0.02384 1.63087 A13 2.05151 -0.00027 0.00000 -0.01329 -0.01132 2.04020 A14 1.64939 0.00087 0.00000 0.04148 0.04145 1.69084 A15 1.84853 -0.00287 0.00000 -0.08341 -0.08422 1.76431 A16 2.04161 0.00077 0.00000 0.01513 0.01346 2.05507 A17 2.06391 0.00536 0.00000 0.06495 0.06600 2.12991 A18 2.16268 -0.00610 0.00000 -0.07854 -0.07792 2.08476 A19 1.96342 -0.00075 0.00000 -0.02170 -0.01856 1.94485 A20 1.83557 -0.00019 0.00000 0.01614 0.01650 1.85207 A21 1.96295 0.00168 0.00000 0.02588 0.01942 1.98237 A22 1.87035 0.00011 0.00000 -0.01038 -0.01117 1.85918 A23 1.94850 -0.00099 0.00000 -0.01598 -0.01443 1.93408 A24 1.87464 0.00016 0.00000 0.00776 0.00945 1.88409 A25 1.93949 0.00067 0.00000 0.03638 0.03164 1.97113 A26 1.94022 -0.00162 0.00000 -0.03099 -0.03093 1.90929 A27 1.91513 0.00017 0.00000 -0.01854 -0.01611 1.89903 A28 1.90132 0.00139 0.00000 0.01873 0.02077 1.92209 A29 1.92635 -0.00122 0.00000 -0.02512 -0.02364 1.90271 A30 1.83885 0.00058 0.00000 0.01796 0.01702 1.85587 A31 1.88073 0.00110 0.00000 0.00552 0.00554 1.88628 A32 1.91814 -0.00022 0.00000 -0.01175 -0.01351 1.90463 A33 1.54735 0.00060 0.00000 -0.00862 -0.00743 1.53991 A34 1.74422 -0.00051 0.00000 0.04542 0.04595 1.79017 A35 2.19193 -0.00060 0.00000 0.00499 0.00439 2.19632 A36 1.84658 0.00236 0.00000 0.02967 0.02977 1.87635 A37 2.11468 -0.00191 0.00000 -0.04962 -0.04936 2.06532 A38 1.83032 0.00028 0.00000 0.02219 0.02195 1.85228 A39 1.58454 -0.00117 0.00000 -0.01983 -0.02018 1.56436 A40 1.73944 0.00100 0.00000 -0.00248 -0.00187 1.73757 A41 2.19099 0.00104 0.00000 0.01976 0.01930 2.21029 A42 1.88216 -0.00097 0.00000 -0.01618 -0.01594 1.86622 A43 2.10496 -0.00003 0.00000 -0.00261 -0.00238 2.10258 A44 1.91118 -0.00187 0.00000 -0.01827 -0.01870 1.89248 A45 2.02381 0.00183 0.00000 0.01428 0.01447 2.03828 A46 2.34801 0.00005 0.00000 0.00382 0.00402 2.35203 A47 1.89905 -0.00048 0.00000 0.00257 0.00207 1.90112 A48 2.02322 0.00098 0.00000 0.00446 0.00471 2.02793 A49 2.36091 -0.00051 0.00000 -0.00703 -0.00678 2.35414 D1 -2.91622 -0.00079 0.00000 -0.01480 -0.01523 -2.93145 D2 0.56060 -0.00120 0.00000 0.00186 0.00097 0.56157 D3 -1.11503 0.00013 0.00000 0.00700 0.00820 -1.10684 D4 0.03903 -0.00022 0.00000 -0.00997 -0.00999 0.02904 D5 -2.76733 -0.00063 0.00000 0.00669 0.00621 -2.76112 D6 1.84022 0.00070 0.00000 0.01183 0.01344 1.85365 D7 -0.08798 -0.00007 0.00000 0.02722 0.02744 -0.06055 D8 2.87581 -0.00053 0.00000 0.02771 0.02869 2.90450 D9 -3.05495 0.00066 0.00000 0.04108 0.04128 -3.01367 D10 -0.09116 0.00019 0.00000 0.04157 0.04253 -0.04863 D11 -0.24092 0.00066 0.00000 -0.10943 -0.10940 -0.35032 D12 -2.36172 -0.00046 0.00000 -0.13706 -0.13592 -2.49764 D13 1.89441 -0.00032 0.00000 -0.12952 -0.12953 1.76487 D14 -3.05457 0.00007 0.00000 -0.09870 -0.09922 3.12939 D15 1.10782 -0.00105 0.00000 -0.12633 -0.12574 0.98207 D16 -0.91924 -0.00091 0.00000 -0.11878 -0.11936 -1.03860 D17 1.47634 0.00009 0.00000 -0.09346 -0.09348 1.38286 D18 -0.64447 -0.00104 0.00000 -0.12109 -0.12000 -0.76446 D19 -2.67152 -0.00089 0.00000 -0.11354 -0.11362 -2.78513 D20 0.95262 -0.00161 0.00000 -0.05831 -0.05783 0.89479 D21 -3.10996 -0.00085 0.00000 -0.03937 -0.03967 3.13356 D22 -0.99367 -0.00100 0.00000 -0.04645 -0.04633 -1.04000 D23 3.05541 0.00031 0.00000 -0.02672 -0.02593 3.02948 D24 -1.00717 0.00107 0.00000 -0.00778 -0.00777 -1.01494 D25 1.10912 0.00091 0.00000 -0.01485 -0.01443 1.09469 D26 -1.18191 0.00098 0.00000 -0.03396 -0.03231 -1.21422 D27 1.03870 0.00173 0.00000 -0.01503 -0.01416 1.02455 D28 -3.12820 0.00158 0.00000 -0.02210 -0.02081 3.13417 D29 2.93335 0.00123 0.00000 0.02116 0.02132 2.95466 D30 -0.01940 0.00040 0.00000 0.00388 0.00429 -0.01510 D31 -0.65004 0.00074 0.00000 0.03384 0.03470 -0.61535 D32 2.68040 -0.00009 0.00000 0.01656 0.01767 2.69807 D33 1.24548 -0.00103 0.00000 -0.03963 -0.03928 1.20619 D34 -1.70727 -0.00187 0.00000 -0.05691 -0.05631 -1.76357 D35 -3.13581 -0.00014 0.00000 -0.16595 -0.16677 2.98060 D36 -1.10583 -0.00050 0.00000 -0.17975 -0.17986 -1.28569 D37 0.92904 0.00044 0.00000 -0.14761 -0.14766 0.78138 D38 -0.41162 -0.00103 0.00000 -0.15865 -0.15910 -0.57072 D39 1.61836 -0.00139 0.00000 -0.17245 -0.17219 1.44617 D40 -2.62996 -0.00045 0.00000 -0.14031 -0.13998 -2.76994 D41 1.40232 -0.00185 0.00000 -0.16503 -0.16376 1.23856 D42 -2.85088 -0.00221 0.00000 -0.17883 -0.17685 -3.02773 D43 -0.81601 -0.00127 0.00000 -0.14669 -0.14465 -0.96066 D44 -1.10571 -0.00140 0.00000 -0.02127 -0.02083 -1.12654 D45 2.94986 -0.00095 0.00000 -0.02001 -0.01921 2.93065 D46 0.83059 0.00093 0.00000 0.02855 0.02904 0.85964 D47 3.02858 0.00000 0.00000 -0.00074 -0.00164 3.02693 D48 0.80096 0.00045 0.00000 0.00052 -0.00003 0.80094 D49 -1.31830 0.00232 0.00000 0.04908 0.04823 -1.27007 D50 0.92865 0.00071 0.00000 0.01940 0.01777 0.94641 D51 -1.29896 0.00116 0.00000 0.02066 0.01938 -1.27958 D52 2.86495 0.00303 0.00000 0.06922 0.06764 2.93260 D53 -0.46593 0.00079 0.00000 0.17802 0.17957 -0.28636 D54 1.67746 0.00015 0.00000 0.17572 0.17638 1.85383 D55 -2.59475 0.00097 0.00000 0.19411 0.19528 -2.39946 D56 -2.69219 0.00126 0.00000 0.19951 0.20092 -2.49127 D57 -0.54880 0.00061 0.00000 0.19720 0.19773 -0.35108 D58 1.46218 0.00143 0.00000 0.21559 0.21664 1.67881 D59 1.54545 0.00157 0.00000 0.21626 0.21674 1.76219 D60 -2.59435 0.00093 0.00000 0.21396 0.21355 -2.38080 D61 -0.58337 0.00175 0.00000 0.23235 0.23246 -0.35091 D62 0.09500 -0.00129 0.00000 -0.02967 -0.02947 0.06554 D63 -3.02931 -0.00114 0.00000 -0.02122 -0.02106 -3.05038 D64 -0.06241 0.00069 0.00000 0.01375 0.01390 -0.04851 D65 3.07857 0.00093 0.00000 0.01503 0.01508 3.09365 D66 0.07729 -0.00122 0.00000 0.03769 0.03734 0.11463 D67 -1.70212 -0.00036 0.00000 0.03766 0.03774 -1.66438 D68 1.91928 -0.00034 0.00000 0.03809 0.03812 1.95740 D69 1.87852 -0.00092 0.00000 0.01918 0.01867 1.89719 D70 0.09911 -0.00006 0.00000 0.01915 0.01906 0.11817 D71 -2.56267 -0.00004 0.00000 0.01957 0.01944 -2.54323 D72 -1.79105 -0.00164 0.00000 -0.02306 -0.02366 -1.81472 D73 2.71272 -0.00079 0.00000 -0.02309 -0.02327 2.68945 D74 0.05094 -0.00076 0.00000 -0.02267 -0.02289 0.02805 D75 -2.08335 0.00101 0.00000 0.01829 0.01781 -2.06554 D76 1.03645 0.00083 0.00000 0.00771 0.00731 1.04377 D77 -0.09149 0.00132 0.00000 0.03263 0.03278 -0.05870 D78 3.02831 0.00115 0.00000 0.02204 0.02229 3.05060 D79 2.55084 0.00104 0.00000 0.01144 0.01163 2.56247 D80 -0.61254 0.00087 0.00000 0.00086 0.00113 -0.61141 D81 1.90990 0.00055 0.00000 0.02549 0.02533 1.93523 D82 -1.23091 0.00025 0.00000 0.02385 0.02383 -1.20708 D83 0.00464 0.00013 0.00000 0.00701 0.00684 0.01148 D84 -3.13617 -0.00018 0.00000 0.00537 0.00534 -3.13083 D85 -2.68531 -0.00022 0.00000 -0.00018 -0.00025 -2.68556 D86 0.45706 -0.00052 0.00000 -0.00183 -0.00175 0.45532 Item Value Threshold Converged? Maximum Force 0.013741 0.000450 NO RMS Force 0.002013 0.000300 NO Maximum Displacement 0.455610 0.001800 NO RMS Displacement 0.078744 0.001200 NO Predicted change in Energy=-8.647165D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.213229 -2.351054 0.052383 2 6 0 -0.862798 -2.582848 0.332384 3 6 0 -1.766540 -0.013784 0.232035 4 6 0 -2.670265 -1.026337 -0.036517 5 1 0 -2.833723 -3.205715 -0.259388 6 1 0 -3.654128 -0.774961 -0.464228 7 1 0 -2.006605 1.038353 0.013178 8 1 0 -0.435524 -3.592009 0.213784 9 6 0 -0.747809 -0.266912 1.290562 10 1 0 0.028580 0.539910 1.312612 11 1 0 -1.297705 -0.210218 2.274566 12 6 0 -0.099084 -1.638340 1.194734 13 1 0 0.950498 -1.543186 0.805431 14 1 0 -0.015035 -2.076890 2.226863 15 8 0 -1.646622 -1.728175 -3.191689 16 6 0 -0.615688 -0.391746 -1.549378 17 6 0 -0.039286 -1.669172 -1.462362 18 1 0 -0.098810 0.558188 -1.376107 19 1 0 0.967825 -1.907474 -1.113052 20 6 0 -1.665021 -0.444025 -2.608855 21 8 0 -2.503248 0.338460 -3.028003 22 6 0 -0.699119 -2.513183 -2.494132 23 8 0 -0.599857 -3.677544 -2.846846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398497 0.000000 3 C 2.386344 2.725236 0.000000 4 C 1.404157 2.413659 1.383511 0.000000 5 H 1.101209 2.150047 3.401294 2.196834 0.000000 6 H 2.197076 3.419732 2.151084 1.101868 2.573634 7 H 3.395925 3.810943 1.101146 2.169299 4.332497 8 H 2.173996 1.102286 3.817804 3.411655 2.474768 9 C 2.832700 2.508961 1.490761 2.456359 3.923002 10 H 3.869309 3.392200 2.167182 3.399565 4.969272 11 H 3.218611 3.096867 2.104834 2.809105 4.213464 12 C 2.506498 1.489631 2.519202 2.915732 3.471222 13 H 3.350955 2.143062 3.170197 3.753123 4.268275 14 H 3.104124 2.136293 3.362071 3.643734 3.924372 15 O 3.351570 3.709978 3.830848 3.390506 3.491521 16 C 2.992768 2.898796 2.154239 2.629209 3.808172 17 C 2.735954 2.175796 2.931671 3.060771 3.408371 18 H 3.869760 3.656327 2.386335 3.304180 4.784745 19 H 3.416739 2.428291 3.587767 3.895000 4.106816 20 C 3.319560 3.724112 2.875077 2.822504 3.809566 21 O 4.099558 4.745242 3.360753 3.292349 4.509504 22 C 2.967078 2.832107 3.849463 3.483676 3.167051 23 O 3.573244 3.372684 4.925829 4.383314 3.450756 6 7 8 9 10 6 H 0.000000 7 H 2.496068 0.000000 8 H 4.330690 4.893750 0.000000 9 C 3.432797 2.218107 3.509022 0.000000 10 H 4.295158 2.465553 4.300647 1.119923 0.000000 11 H 3.656864 2.678683 4.052985 1.128656 1.801965 12 C 4.016953 3.492764 2.211849 1.520145 2.185170 13 H 4.837849 4.004556 2.543379 2.179099 2.333764 14 H 4.709564 4.309466 2.554385 2.165557 2.772256 15 O 3.518201 4.249051 4.066680 4.799346 5.314060 16 C 3.249080 2.534051 3.658263 2.845751 3.077994 17 C 3.855252 3.657630 2.581429 3.169688 3.547552 18 H 3.905009 2.408392 4.457047 2.865853 2.691797 19 H 4.802708 4.335150 2.562721 3.378195 3.571514 20 C 2.943721 3.031367 4.403267 4.009751 4.383414 21 O 3.022777 3.159951 5.498478 4.700856 5.029083 22 C 3.984219 4.539772 2.926800 4.401364 4.933783 23 O 4.840499 5.691956 3.066232 5.363995 5.956756 11 12 13 14 15 11 H 0.000000 12 C 2.154591 0.000000 13 H 2.998262 1.123492 0.000000 14 H 2.265388 1.124581 1.799323 0.000000 15 O 5.683826 4.652273 4.770348 5.669602 0.000000 16 C 3.888527 3.057945 3.053503 4.178576 2.355006 17 C 4.204378 2.657947 2.477585 3.711766 2.361691 18 H 3.918572 3.381414 3.205609 4.464533 3.304469 19 H 4.414664 2.556678 1.952840 3.485649 3.344879 20 C 4.902794 4.283204 4.439194 5.364035 1.410345 21 O 5.465494 5.245880 5.492192 6.295931 2.243119 22 C 5.329393 3.838375 3.814347 4.790210 1.414421 23 O 6.224002 4.554503 4.505354 5.352255 2.239347 16 17 18 19 20 16 C 0.000000 17 C 1.404147 0.000000 18 H 1.095245 2.229824 0.000000 19 H 2.235023 1.092281 2.699333 0.000000 20 C 1.492087 2.336331 2.230945 3.363181 0.000000 21 O 2.506475 3.543011 2.925468 4.556271 1.220899 22 C 2.323793 1.487375 3.323202 2.247880 2.286382 23 O 3.532725 2.502918 4.511712 2.932033 3.412749 21 22 23 21 O 0.000000 22 C 3.416397 0.000000 23 O 4.447922 1.220654 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 0.820569 -0.522624 1.490995 2 6 0 1.213120 -1.359789 0.441780 3 6 0 1.413068 1.339071 0.120713 4 6 0 0.888241 0.868318 1.311113 5 1 0 0.310328 -0.976220 2.355035 6 1 0 0.395652 1.571609 2.001657 7 1 0 1.335392 2.401904 -0.156549 8 1 0 0.987792 -2.438233 0.476728 9 6 0 2.528255 0.562144 -0.491750 10 1 0 2.764559 0.929162 -1.523101 11 1 0 3.439785 0.771299 0.140096 12 6 0 2.293915 -0.939829 -0.493375 13 1 0 2.046586 -1.291401 -1.531382 14 1 0 3.247589 -1.459821 -0.202175 15 8 0 -2.200203 0.067154 0.164298 16 6 0 -0.262449 0.645908 -1.042435 17 6 0 -0.310960 -0.756384 -0.989014 18 1 0 0.114977 1.243105 -1.879374 19 1 0 0.109405 -1.451469 -1.719239 20 6 0 -1.429790 1.165093 -0.271666 21 8 0 -1.814357 2.274508 0.062851 22 6 0 -1.530415 -1.118447 -0.218222 23 8 0 -2.047112 -2.166749 0.134035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2651807 0.8552373 0.6454901 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4365286463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.001075 -0.006091 -0.009188 Ang= -1.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.468311154139E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-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 0.005664625 -0.001597122 -0.000090171 2 6 -0.007533332 0.004594388 -0.000270829 3 6 0.006942851 0.006069147 0.003636781 4 6 -0.006333007 -0.013750688 -0.003545204 5 1 -0.002988360 0.003030200 -0.000501718 6 1 -0.000362665 -0.004012068 0.000197502 7 1 -0.000804617 0.000259297 0.000402458 8 1 -0.000678040 0.000406740 -0.000125191 9 6 0.001203973 0.002051729 0.001559372 10 1 0.000800368 -0.000715338 -0.002201332 11 1 0.000558176 0.001600192 0.000252898 12 6 0.001352183 0.000078067 0.001253703 13 1 0.001231928 0.000708560 0.003874250 14 1 -0.000702701 -0.000451919 0.000173053 15 8 -0.000656040 -0.000313689 0.002149681 16 6 0.005925643 0.010094613 -0.001901685 17 6 -0.003178239 -0.002575487 -0.004769363 18 1 -0.000039513 -0.000747611 0.003547326 19 1 0.000382108 -0.000523069 -0.001972226 20 6 -0.000894075 -0.005527216 0.001804792 21 8 0.002735326 -0.001282162 -0.001546865 22 6 -0.002572538 0.001124051 -0.001473942 23 8 -0.000054051 0.001479384 -0.000453290 ------------------------------------------------------------------- Cartesian Forces: Max 0.013750688 RMS 0.003379885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012982526 RMS 0.001837770 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping 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 --- -0.06190 -0.00178 0.00206 0.00712 0.00935 Eigenvalues --- 0.01114 0.01265 0.01560 0.01785 0.01913 Eigenvalues --- 0.02496 0.03055 0.03144 0.03269 0.03463 Eigenvalues --- 0.03557 0.03626 0.03647 0.03720 0.03930 Eigenvalues --- 0.04130 0.04246 0.04604 0.05117 0.05456 Eigenvalues --- 0.05818 0.06422 0.06763 0.07212 0.07493 Eigenvalues --- 0.08583 0.09731 0.10153 0.10312 0.10809 Eigenvalues --- 0.11699 0.14046 0.15311 0.16983 0.20320 Eigenvalues --- 0.26476 0.28635 0.29038 0.29963 0.30808 Eigenvalues --- 0.31816 0.31926 0.32160 0.32283 0.32376 Eigenvalues --- 0.32541 0.33256 0.33895 0.34150 0.35331 Eigenvalues --- 0.37442 0.39050 0.41073 0.45775 0.49038 Eigenvalues --- 0.56871 1.10496 1.11420 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D69 D79 1 -0.60569 -0.52923 0.16171 0.15411 -0.14036 A33 D32 D80 D5 D67 1 0.13654 -0.13238 -0.12810 0.11554 -0.10767 RFO step: Lambda0=3.570817946D-05 Lambda=-8.61712012D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09263522 RMS(Int)= 0.00378546 Iteration 2 RMS(Cart)= 0.00477459 RMS(Int)= 0.00108636 Iteration 3 RMS(Cart)= 0.00001408 RMS(Int)= 0.00108629 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00108629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64278 -0.00458 0.00000 -0.01392 -0.01394 2.62883 R2 2.65347 -0.00779 0.00000 -0.02488 -0.02530 2.62817 R3 2.08098 -0.00053 0.00000 -0.00149 -0.00149 2.07949 R4 2.08302 -0.00062 0.00000 -0.00051 -0.00051 2.08251 R5 2.81500 0.00534 0.00000 0.00069 0.00114 2.81614 R6 4.11166 0.00351 0.00000 0.04211 0.04191 4.15357 R7 2.61446 0.01298 0.00000 0.04193 0.04157 2.65603 R8 2.08086 0.00034 0.00000 0.00152 0.00152 2.08238 R9 2.81713 0.00082 0.00000 0.00381 0.00384 2.82097 R10 4.07092 0.00057 0.00000 -0.06105 -0.06093 4.00999 R11 2.08223 -0.00067 0.00000 -0.00705 -0.00705 2.07518 R12 2.11635 0.00000 0.00000 0.00214 0.00214 2.11849 R13 2.13285 0.00003 0.00000 -0.00368 -0.00368 2.12917 R14 2.87266 0.00053 0.00000 0.00498 0.00550 2.87816 R15 2.12309 -0.00013 0.00000 -0.00235 -0.00235 2.12074 R16 2.12515 0.00028 0.00000 0.00232 0.00232 2.12747 R17 2.66517 -0.00233 0.00000 -0.01381 -0.01345 2.65172 R18 2.67287 -0.00354 0.00000 -0.02091 -0.02096 2.65191 R19 2.65345 0.00050 0.00000 0.03664 0.03631 2.68976 R20 2.06971 -0.00011 0.00000 -0.00651 -0.00651 2.06321 R21 2.81964 0.00010 0.00000 -0.00017 0.00011 2.81975 R22 2.06411 -0.00016 0.00000 -0.00159 -0.00159 2.06252 R23 2.81073 0.00053 0.00000 0.00162 0.00123 2.81196 R24 2.30716 -0.00217 0.00000 -0.00186 -0.00186 2.30530 R25 2.30670 -0.00128 0.00000 -0.00099 -0.00099 2.30571 A1 2.07527 0.00167 0.00000 -0.00775 -0.00873 2.06654 A2 2.06252 0.00358 0.00000 0.05999 0.06042 2.12294 A3 2.13043 -0.00517 0.00000 -0.04756 -0.04746 2.08298 A4 2.09960 -0.00205 0.00000 -0.03015 -0.03052 2.06908 A5 2.10120 0.00200 0.00000 0.01721 0.01657 2.11777 A6 1.70190 -0.00006 0.00000 -0.01875 -0.02020 1.68170 A7 2.03090 -0.00019 0.00000 0.00502 0.00580 2.03670 A8 1.72034 -0.00036 0.00000 -0.01070 -0.00998 1.71037 A9 1.58801 0.00130 0.00000 0.05664 0.05581 1.64382 A10 2.11567 0.00102 0.00000 -0.01459 -0.01533 2.10034 A11 2.04872 -0.00062 0.00000 0.02315 0.02389 2.07261 A12 1.63087 -0.00116 0.00000 0.06766 0.06858 1.69945 A13 2.04020 -0.00040 0.00000 -0.01457 -0.01426 2.02594 A14 1.69084 -0.00057 0.00000 -0.00437 -0.00349 1.68735 A15 1.76431 0.00184 0.00000 -0.05054 -0.05405 1.71026 A16 2.05507 -0.00103 0.00000 -0.00651 -0.00773 2.04734 A17 2.12991 -0.00355 0.00000 -0.04047 -0.04013 2.08978 A18 2.08476 0.00460 0.00000 0.05039 0.05094 2.13570 A19 1.94485 0.00053 0.00000 -0.01531 -0.01471 1.93015 A20 1.85207 -0.00030 0.00000 0.00383 0.00533 1.85740 A21 1.98237 -0.00098 0.00000 0.00488 0.00077 1.98314 A22 1.85918 0.00005 0.00000 0.00711 0.00665 1.86583 A23 1.93408 0.00025 0.00000 -0.01735 -0.01615 1.91792 A24 1.88409 0.00049 0.00000 0.01961 0.02059 1.90468 A25 1.97113 -0.00112 0.00000 -0.00534 -0.00855 1.96258 A26 1.90929 0.00222 0.00000 0.02658 0.02817 1.93746 A27 1.89903 -0.00006 0.00000 -0.01240 -0.01195 1.88708 A28 1.92209 -0.00087 0.00000 -0.00810 -0.00781 1.91428 A29 1.90271 0.00076 0.00000 0.01136 0.01295 1.91566 A30 1.85587 -0.00092 0.00000 -0.01278 -0.01317 1.84270 A31 1.88628 -0.00061 0.00000 -0.00453 -0.00520 1.88108 A32 1.90463 -0.00009 0.00000 -0.00738 -0.01327 1.89136 A33 1.53991 -0.00040 0.00000 0.03358 0.03631 1.57623 A34 1.79017 0.00075 0.00000 -0.08014 -0.07951 1.71066 A35 2.19632 0.00123 0.00000 0.00605 0.00530 2.20162 A36 1.87635 -0.00319 0.00000 -0.03261 -0.03360 1.84275 A37 2.06532 0.00211 0.00000 0.05667 0.05733 2.12265 A38 1.85228 -0.00092 0.00000 -0.00031 -0.00352 1.84876 A39 1.56436 0.00080 0.00000 0.00196 0.00328 1.56765 A40 1.73757 0.00013 0.00000 0.00330 0.00459 1.74216 A41 2.21029 -0.00062 0.00000 -0.01322 -0.01358 2.19671 A42 1.86622 0.00081 0.00000 0.00614 0.00695 1.87317 A43 2.10258 -0.00024 0.00000 0.00487 0.00465 2.10723 A44 1.89248 0.00265 0.00000 0.02964 0.02924 1.92172 A45 2.03828 -0.00252 0.00000 -0.02464 -0.02482 2.01346 A46 2.35203 -0.00012 0.00000 -0.00390 -0.00408 2.34795 A47 1.90112 0.00035 0.00000 0.00609 0.00493 1.90605 A48 2.02793 -0.00084 0.00000 -0.00438 -0.00381 2.02412 A49 2.35414 0.00048 0.00000 -0.00171 -0.00114 2.35299 D1 -2.93145 -0.00001 0.00000 0.00516 0.00529 -2.92615 D2 0.56157 0.00080 0.00000 0.03027 0.02999 0.59157 D3 -1.10684 -0.00108 0.00000 -0.02824 -0.02676 -1.13360 D4 0.02904 -0.00009 0.00000 0.02815 0.02841 0.05745 D5 -2.76112 0.00073 0.00000 0.05326 0.05311 -2.70801 D6 1.85365 -0.00115 0.00000 -0.00526 -0.00365 1.85000 D7 -0.06055 0.00022 0.00000 0.03590 0.03594 -0.02461 D8 2.90450 0.00090 0.00000 0.06335 0.06198 2.96648 D9 -3.01367 -0.00069 0.00000 0.00015 0.00175 -3.01192 D10 -0.04863 -0.00001 0.00000 0.02759 0.02779 -0.02083 D11 -0.35032 -0.00136 0.00000 -0.12281 -0.12346 -0.47378 D12 -2.49764 -0.00108 0.00000 -0.12816 -0.12809 -2.62573 D13 1.76487 -0.00116 0.00000 -0.12058 -0.12092 1.64396 D14 3.12939 -0.00019 0.00000 -0.09166 -0.09208 3.03731 D15 0.98207 0.00009 0.00000 -0.09701 -0.09671 0.88537 D16 -1.03860 0.00001 0.00000 -0.08943 -0.08954 -1.12813 D17 1.38286 -0.00042 0.00000 -0.10887 -0.11047 1.27238 D18 -0.76446 -0.00015 0.00000 -0.11422 -0.11509 -0.87956 D19 -2.78513 -0.00023 0.00000 -0.10665 -0.10793 -2.89306 D20 0.89479 0.00289 0.00000 0.13620 0.13678 1.03157 D21 3.13356 0.00232 0.00000 0.12278 0.12276 -3.02687 D22 -1.04000 0.00224 0.00000 0.12842 0.12859 -0.91141 D23 3.02948 0.00065 0.00000 0.09719 0.09792 3.12740 D24 -1.01494 0.00008 0.00000 0.08377 0.08390 -0.93104 D25 1.09469 0.00000 0.00000 0.08941 0.08973 1.18442 D26 -1.21422 0.00066 0.00000 0.11132 0.11302 -1.10120 D27 1.02455 0.00008 0.00000 0.09791 0.09899 1.12354 D28 3.13417 0.00000 0.00000 0.10355 0.10483 -3.04419 D29 2.95466 -0.00039 0.00000 0.01539 0.01466 2.96933 D30 -0.01510 -0.00022 0.00000 -0.00197 -0.00240 -0.01750 D31 -0.61535 -0.00052 0.00000 -0.00333 -0.00309 -0.61843 D32 2.69807 -0.00034 0.00000 -0.02070 -0.02015 2.67792 D33 1.20619 0.00083 0.00000 -0.01937 -0.02086 1.18534 D34 -1.76357 0.00100 0.00000 -0.03673 -0.03792 -1.80150 D35 2.98060 -0.00120 0.00000 -0.12747 -0.12862 2.85198 D36 -1.28569 -0.00104 0.00000 -0.12461 -0.12520 -1.41089 D37 0.78138 -0.00118 0.00000 -0.09526 -0.09577 0.68562 D38 -0.57072 -0.00096 0.00000 -0.14591 -0.14641 -0.71714 D39 1.44617 -0.00080 0.00000 -0.14305 -0.14299 1.30318 D40 -2.76994 -0.00094 0.00000 -0.11370 -0.11356 -2.88350 D41 1.23856 -0.00070 0.00000 -0.18453 -0.18411 1.05444 D42 -3.02773 -0.00054 0.00000 -0.18167 -0.18069 3.07476 D43 -0.96066 -0.00069 0.00000 -0.15232 -0.15126 -1.11192 D44 -1.12654 0.00265 0.00000 0.13463 0.13388 -0.99267 D45 2.93065 0.00151 0.00000 0.11587 0.11615 3.04679 D46 0.85964 -0.00063 0.00000 0.05659 0.05751 0.91715 D47 3.02693 0.00190 0.00000 0.13795 0.13658 -3.11968 D48 0.80094 0.00076 0.00000 0.11919 0.11885 0.91979 D49 -1.27007 -0.00138 0.00000 0.05990 0.06021 -1.20986 D50 0.94641 0.00203 0.00000 0.16702 0.16451 1.11092 D51 -1.27958 0.00089 0.00000 0.14826 0.14678 -1.13280 D52 2.93260 -0.00125 0.00000 0.08898 0.08815 3.02074 D53 -0.28636 0.00051 0.00000 0.14408 0.14306 -0.14330 D54 1.85383 0.00195 0.00000 0.16877 0.16771 2.02155 D55 -2.39946 0.00078 0.00000 0.15536 0.15483 -2.24464 D56 -2.49127 0.00037 0.00000 0.17512 0.17500 -2.31627 D57 -0.35108 0.00181 0.00000 0.19981 0.19965 -0.15142 D58 1.67881 0.00064 0.00000 0.18639 0.18677 1.86558 D59 1.76219 -0.00012 0.00000 0.16465 0.16405 1.92624 D60 -2.38080 0.00132 0.00000 0.18934 0.18870 -2.19210 D61 -0.35091 0.00015 0.00000 0.17592 0.17582 -0.17509 D62 0.06554 -0.00016 0.00000 -0.06634 -0.06676 -0.00123 D63 -3.05038 -0.00063 0.00000 -0.10234 -0.10218 3.13063 D64 -0.04851 0.00031 0.00000 0.05357 0.05255 0.00404 D65 3.09365 0.00023 0.00000 0.05847 0.05748 -3.13206 D66 0.11463 -0.00078 0.00000 -0.14154 -0.14093 -0.02630 D67 -1.66438 -0.00081 0.00000 -0.13790 -0.13634 -1.80073 D68 1.95740 -0.00069 0.00000 -0.13563 -0.13455 1.82285 D69 1.89719 -0.00077 0.00000 -0.09964 -0.10045 1.79674 D70 0.11817 -0.00080 0.00000 -0.09599 -0.09586 0.02232 D71 -2.54323 -0.00068 0.00000 -0.09372 -0.09407 -2.63729 D72 -1.81472 -0.00005 0.00000 -0.02945 -0.02999 -1.84470 D73 2.68945 -0.00008 0.00000 -0.02581 -0.02540 2.66406 D74 0.02805 0.00004 0.00000 -0.02354 -0.02361 0.00444 D75 -2.06554 0.00110 0.00000 0.11379 0.11401 -1.95153 D76 1.04377 0.00167 0.00000 0.15878 0.15863 1.20240 D77 -0.05870 0.00009 0.00000 0.05649 0.05656 -0.00214 D78 3.05060 0.00065 0.00000 0.10148 0.10118 -3.13140 D79 2.56247 0.00059 0.00000 0.10419 0.10514 2.66761 D80 -0.61141 0.00115 0.00000 0.14919 0.14976 -0.46165 D81 1.93523 -0.00095 0.00000 -0.01499 -0.01690 1.91834 D82 -1.20708 -0.00085 0.00000 -0.02119 -0.02314 -1.23022 D83 0.01148 -0.00024 0.00000 -0.01771 -0.01692 -0.00543 D84 -3.13083 -0.00014 0.00000 -0.02392 -0.02316 3.12920 D85 -2.68556 0.00002 0.00000 -0.00959 -0.00915 -2.69471 D86 0.45532 0.00012 0.00000 -0.01580 -0.01539 0.43992 Item Value Threshold Converged? Maximum Force 0.012983 0.000450 NO RMS Force 0.001838 0.000300 NO Maximum Displacement 0.386510 0.001800 NO RMS Displacement 0.092636 0.001200 NO Predicted change in Energy=-8.837673D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.167876 -2.426487 0.045038 2 6 0 -0.820856 -2.584368 0.354592 3 6 0 -1.788802 -0.072547 0.180200 4 6 0 -2.675012 -1.135996 -0.063031 5 1 0 -2.794576 -3.279227 -0.256635 6 1 0 -3.684757 -0.979493 -0.465307 7 1 0 -2.087045 0.963644 -0.047060 8 1 0 -0.367538 -3.582258 0.239890 9 6 0 -0.738681 -0.238313 1.228148 10 1 0 0.061943 0.537472 1.110169 11 1 0 -1.241770 -0.042153 2.217032 12 6 0 -0.114590 -1.627421 1.252502 13 1 0 0.974078 -1.557308 0.989207 14 1 0 -0.146503 -2.040704 2.299220 15 8 0 -1.742568 -1.644482 -3.119942 16 6 0 -0.553469 -0.352783 -1.522233 17 6 0 -0.039697 -1.679795 -1.490030 18 1 0 -0.001732 0.557437 -1.279096 19 1 0 0.972087 -1.966816 -1.198214 20 6 0 -1.626892 -0.363618 -2.558643 21 8 0 -2.387765 0.475802 -3.011011 22 6 0 -0.793399 -2.471388 -2.499746 23 8 0 -0.757774 -3.627859 -2.887072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391119 0.000000 3 C 2.388095 2.697513 0.000000 4 C 1.390767 2.389578 1.405508 0.000000 5 H 1.100420 2.179908 3.388982 2.155276 0.000000 6 H 2.157584 3.383753 2.198607 1.098136 2.474821 7 H 3.392345 3.788529 1.101948 2.180470 4.306562 8 H 2.148252 1.102015 3.787033 3.376447 2.495772 9 C 2.868876 2.504760 1.492792 2.494465 3.959601 10 H 3.858970 3.331083 2.159218 3.415819 4.959339 11 H 3.355634 3.179420 2.109231 2.906779 4.359918 12 C 2.512460 1.490235 2.523975 2.920254 3.491172 13 H 3.393936 2.163187 3.239215 3.821069 4.326648 14 H 3.052231 2.128826 3.325813 3.576602 3.883120 15 O 3.287783 3.715552 3.655688 3.236157 3.460872 16 C 3.059884 2.928128 2.121994 2.691400 3.897226 17 C 2.728209 2.197974 2.903839 3.045805 3.415963 18 H 3.917820 3.634672 2.391662 3.390126 4.854420 19 H 3.408275 2.450963 3.620882 3.908994 4.098383 20 C 3.365597 3.750782 2.759021 2.814818 3.894034 21 O 4.220316 4.811147 3.292913 3.372090 4.674647 22 C 2.892599 2.856705 3.731940 3.355789 3.112693 23 O 3.468278 3.406059 4.807433 4.226155 3.345042 6 7 8 9 10 6 H 0.000000 7 H 2.550176 0.000000 8 H 4.275000 4.868703 0.000000 9 C 3.478002 2.211095 3.506617 0.000000 10 H 4.338325 2.477690 4.232495 1.121054 0.000000 11 H 3.747230 2.617677 4.147977 1.126708 1.805763 12 C 4.014569 3.506146 2.216022 1.523057 2.176737 13 H 4.914695 4.098723 2.542013 2.174945 2.287953 14 H 4.613894 4.277481 2.581876 2.178643 2.846803 15 O 3.355800 4.045194 4.115113 4.678780 5.090287 16 C 3.363751 2.502193 3.683633 2.758986 2.846195 17 C 3.850577 3.641644 2.592193 3.155145 3.418719 18 H 4.072970 2.455901 4.424727 2.731774 2.390197 19 H 4.816446 4.389879 2.544089 3.435358 3.525401 20 C 2.999361 2.877745 4.447179 3.891581 4.138153 21 O 3.206351 3.018846 5.578309 4.604336 4.794684 22 C 3.837270 4.414593 2.986804 4.345896 4.776645 23 O 4.630984 5.560084 3.151548 5.331456 5.830939 11 12 13 14 15 11 H 0.000000 12 C 2.171158 0.000000 13 H 2.951819 1.122248 0.000000 14 H 2.280476 1.125806 1.790394 0.000000 15 O 5.594779 4.665713 4.926751 5.663191 0.000000 16 C 3.814755 3.084878 3.176730 4.197404 2.373840 17 C 4.227193 2.744054 2.681298 3.807897 2.357463 18 H 3.757675 3.345943 3.251086 4.424438 3.356736 19 H 4.502155 2.702234 2.225425 3.672704 3.341600 20 C 4.801951 4.290581 4.558200 5.348178 1.403229 21 O 5.377176 5.269575 5.606896 6.289246 2.218953 22 C 5.324493 3.905436 4.016506 4.861486 1.403331 23 O 6.256470 4.642361 4.723562 5.458053 2.226618 16 17 18 19 20 16 C 0.000000 17 C 1.423362 0.000000 18 H 1.091802 2.247475 0.000000 19 H 2.244418 1.091441 2.706791 0.000000 20 C 1.492146 2.322379 2.264228 3.343008 0.000000 21 O 2.503529 3.531772 2.949466 4.532243 1.219915 22 C 2.345546 1.488024 3.360135 2.250671 2.267349 23 O 3.553962 2.502462 4.546855 2.933210 3.393891 21 22 23 21 O 0.000000 22 C 3.389591 0.000000 23 O 4.417269 1.220129 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 0.828531 -0.693524 1.438391 2 6 0 1.309343 -1.356999 0.314188 3 6 0 1.271752 1.339840 0.267075 4 6 0 0.789634 0.696577 1.419996 5 1 0 0.349101 -1.235519 2.267436 6 1 0 0.265911 1.237438 2.219426 7 1 0 1.117982 2.422111 0.128033 8 1 0 1.153181 -2.445224 0.237918 9 6 0 2.435380 0.744397 -0.453927 10 1 0 2.518639 1.170332 -1.487565 11 1 0 3.357149 1.066392 0.108329 12 6 0 2.398013 -0.776689 -0.521779 13 1 0 2.303015 -1.105102 -1.590685 14 1 0 3.378113 -1.197904 -0.162028 15 8 0 -2.138611 0.024156 0.217523 16 6 0 -0.255856 0.701056 -1.060037 17 6 0 -0.294601 -0.721726 -1.047752 18 1 0 0.161474 1.327074 -1.851218 19 1 0 0.106577 -1.378995 -1.821248 20 6 0 -1.430675 1.140995 -0.252104 21 8 0 -1.893707 2.224250 0.064678 22 6 0 -1.482091 -1.125767 -0.247231 23 8 0 -1.983648 -2.192101 0.069133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2647795 0.8624353 0.6559561 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.2267269701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999337 -0.030652 0.003424 -0.019366 Ang= -4.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.500284258093E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-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 -0.004027930 -0.000207399 0.000420903 2 6 0.008335694 -0.003039396 -0.004634876 3 6 -0.002095076 -0.003473353 -0.004397537 4 6 0.004636020 0.006818227 0.003668343 5 1 0.001659486 -0.001780735 -0.000403865 6 1 -0.000452484 0.003095251 -0.000537165 7 1 -0.001520755 -0.000064752 0.000414622 8 1 0.002008916 -0.000065448 0.000653537 9 6 -0.001252582 0.000071940 0.000208490 10 1 -0.000164435 0.000196918 -0.000804643 11 1 0.001125225 0.000256284 0.000535491 12 6 -0.002525957 0.000892853 -0.001426973 13 1 -0.000055117 -0.001149315 -0.001542191 14 1 -0.001492607 0.000379755 -0.000079605 15 8 -0.001321398 -0.000707604 -0.000778821 16 6 -0.002356712 -0.015768426 0.001069129 17 6 -0.004582025 0.006948484 0.006063236 18 1 0.000374802 -0.000068040 -0.000698618 19 1 -0.000300449 -0.000313056 0.000446180 20 6 0.000995518 0.007191435 -0.000942080 21 8 -0.002360346 0.004616483 -0.000465543 22 6 0.004511456 -0.000922163 0.003514023 23 8 0.000860756 -0.002907944 -0.000282036 ------------------------------------------------------------------- Cartesian Forces: Max 0.015768426 RMS 0.003329745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006936794 RMS 0.001712866 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping 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 --- -0.06195 0.00116 0.00234 0.00745 0.00943 Eigenvalues --- 0.01120 0.01271 0.01553 0.01791 0.01980 Eigenvalues --- 0.02505 0.03068 0.03178 0.03265 0.03472 Eigenvalues --- 0.03564 0.03629 0.03701 0.03721 0.03943 Eigenvalues --- 0.04117 0.04243 0.04625 0.05153 0.05450 Eigenvalues --- 0.05837 0.06510 0.06773 0.07213 0.07518 Eigenvalues --- 0.08618 0.09868 0.10209 0.10383 0.10819 Eigenvalues --- 0.11734 0.14051 0.15304 0.17155 0.20501 Eigenvalues --- 0.26484 0.28687 0.29075 0.29991 0.30886 Eigenvalues --- 0.31824 0.31943 0.32175 0.32284 0.32377 Eigenvalues --- 0.32563 0.33258 0.33918 0.34180 0.35330 Eigenvalues --- 0.37494 0.39110 0.41363 0.45938 0.49024 Eigenvalues --- 0.56860 1.10508 1.11478 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D69 A33 1 0.60811 0.52776 -0.15454 -0.14251 -0.14056 D79 D32 D80 D67 D5 1 0.13839 0.13291 0.12379 0.11660 -0.11642 RFO step: Lambda0=1.985110683D-04 Lambda=-4.08080793D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05310066 RMS(Int)= 0.00163393 Iteration 2 RMS(Cart)= 0.00230242 RMS(Int)= 0.00040275 Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00040275 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62883 0.00362 0.00000 0.01141 0.01130 2.64013 R2 2.62817 0.00564 0.00000 0.00245 0.00236 2.63053 R3 2.07949 0.00055 0.00000 0.00008 0.00008 2.07957 R4 2.08251 0.00082 0.00000 0.00005 0.00005 2.08256 R5 2.81614 -0.00357 0.00000 0.00192 0.00181 2.81794 R6 4.15357 -0.00604 0.00000 -0.04368 -0.04353 4.11004 R7 2.65603 -0.00694 0.00000 -0.01515 -0.01512 2.64090 R8 2.08238 0.00027 0.00000 0.00165 0.00165 2.08403 R9 2.82097 -0.00120 0.00000 -0.00632 -0.00657 2.81440 R10 4.00999 -0.00192 0.00000 0.05659 0.05676 4.06674 R11 2.07518 0.00105 0.00000 0.00400 0.00400 2.07918 R12 2.11849 0.00010 0.00000 0.00205 0.00205 2.12053 R13 2.12917 0.00001 0.00000 -0.00051 -0.00051 2.12866 R14 2.87816 -0.00095 0.00000 0.00431 0.00389 2.88206 R15 2.12074 0.00024 0.00000 0.00207 0.00207 2.12281 R16 2.12747 -0.00017 0.00000 0.00099 0.00099 2.12845 R17 2.65172 0.00355 0.00000 0.01978 0.01955 2.67127 R18 2.65191 0.00493 0.00000 0.02479 0.02442 2.67633 R19 2.68976 -0.00565 0.00000 -0.05907 -0.05818 2.63158 R20 2.06321 -0.00002 0.00000 0.00652 0.00652 2.06972 R21 2.81975 0.00011 0.00000 -0.00834 -0.00811 2.81164 R22 2.06252 -0.00008 0.00000 0.00496 0.00496 2.06748 R23 2.81196 -0.00222 0.00000 -0.00019 -0.00020 2.81176 R24 2.30530 0.00482 0.00000 0.00229 0.00229 2.30759 R25 2.30571 0.00287 0.00000 0.00125 0.00125 2.30696 A1 2.06654 -0.00188 0.00000 0.00166 0.00134 2.06788 A2 2.12294 -0.00151 0.00000 -0.02386 -0.02373 2.09921 A3 2.08298 0.00332 0.00000 0.01867 0.01859 2.10156 A4 2.06908 0.00194 0.00000 0.03387 0.03383 2.10291 A5 2.11777 -0.00154 0.00000 -0.02604 -0.02607 2.09170 A6 1.68170 0.00000 0.00000 -0.00553 -0.00538 1.67632 A7 2.03670 -0.00023 0.00000 -0.00852 -0.00842 2.02829 A8 1.71037 0.00082 0.00000 0.00982 0.00998 1.72035 A9 1.64382 -0.00132 0.00000 -0.00318 -0.00394 1.63988 A10 2.10034 -0.00057 0.00000 -0.01122 -0.01146 2.08888 A11 2.07261 0.00087 0.00000 0.01342 0.01251 2.08512 A12 1.69945 0.00022 0.00000 -0.00511 -0.00518 1.69427 A13 2.02594 -0.00033 0.00000 0.01136 0.01191 2.03784 A14 1.68735 0.00137 0.00000 0.03398 0.03428 1.72162 A15 1.71026 -0.00154 0.00000 -0.06114 -0.06074 1.64952 A16 2.04734 0.00084 0.00000 0.02099 0.02081 2.06815 A17 2.08978 0.00257 0.00000 0.00759 0.00762 2.09740 A18 2.13570 -0.00350 0.00000 -0.03220 -0.03232 2.10338 A19 1.93015 -0.00043 0.00000 -0.00594 -0.00523 1.92492 A20 1.85740 0.00079 0.00000 0.01182 0.01188 1.86928 A21 1.98314 -0.00027 0.00000 -0.00405 -0.00531 1.97783 A22 1.86583 -0.00016 0.00000 -0.00407 -0.00424 1.86159 A23 1.91792 0.00007 0.00000 0.00300 0.00290 1.92082 A24 1.90468 0.00003 0.00000 -0.00051 0.00030 1.90498 A25 1.96258 0.00205 0.00000 0.02997 0.02905 1.99163 A26 1.93746 -0.00233 0.00000 -0.02308 -0.02323 1.91423 A27 1.88708 -0.00008 0.00000 -0.00846 -0.00782 1.87926 A28 1.91428 0.00020 0.00000 0.00571 0.00616 1.92044 A29 1.91566 -0.00091 0.00000 -0.01576 -0.01536 1.90030 A30 1.84270 0.00100 0.00000 0.00988 0.00962 1.85232 A31 1.88108 0.00010 0.00000 0.00555 0.00522 1.88629 A32 1.89136 0.00059 0.00000 0.00781 0.00667 1.89804 A33 1.57623 0.00010 0.00000 -0.04616 -0.04579 1.53044 A34 1.71066 -0.00101 0.00000 0.03891 0.03795 1.74862 A35 2.20162 -0.00178 0.00000 -0.00715 -0.00737 2.19425 A36 1.84275 0.00434 0.00000 0.04308 0.04282 1.88556 A37 2.12265 -0.00261 0.00000 -0.03442 -0.03410 2.08855 A38 1.84876 0.00191 0.00000 0.01982 0.02003 1.86878 A39 1.56765 -0.00099 0.00000 -0.04056 -0.04047 1.52717 A40 1.74216 -0.00086 0.00000 0.04211 0.04158 1.78374 A41 2.19671 -0.00008 0.00000 0.01440 0.01426 2.21097 A42 1.87317 0.00057 0.00000 -0.00387 -0.00435 1.86882 A43 2.10723 -0.00053 0.00000 -0.01829 -0.01771 2.08952 A44 1.92172 -0.00405 0.00000 -0.03482 -0.03447 1.88725 A45 2.01346 0.00427 0.00000 0.02936 0.02918 2.04264 A46 2.34795 -0.00022 0.00000 0.00545 0.00527 2.35322 A47 1.90605 -0.00096 0.00000 -0.00981 -0.00986 1.89619 A48 2.02412 0.00165 0.00000 0.00835 0.00832 2.03245 A49 2.35299 -0.00069 0.00000 0.00138 0.00136 2.35436 D1 -2.92615 -0.00031 0.00000 -0.02748 -0.02787 -2.95403 D2 0.59157 -0.00079 0.00000 -0.02395 -0.02424 0.56732 D3 -1.13360 0.00110 0.00000 -0.01126 -0.01114 -1.14474 D4 0.05745 -0.00055 0.00000 -0.05158 -0.05145 0.00600 D5 -2.70801 -0.00103 0.00000 -0.04804 -0.04782 -2.75584 D6 1.85000 0.00086 0.00000 -0.03536 -0.03472 1.81528 D7 -0.02461 0.00010 0.00000 0.01836 0.01886 -0.00574 D8 2.96648 -0.00082 0.00000 -0.01059 -0.01029 2.95619 D9 -3.01192 0.00077 0.00000 0.04580 0.04640 -2.96552 D10 -0.02083 -0.00015 0.00000 0.01686 0.01725 -0.00358 D11 -0.47378 0.00031 0.00000 -0.03546 -0.03571 -0.50949 D12 -2.62573 0.00030 0.00000 -0.04758 -0.04730 -2.67303 D13 1.64396 0.00042 0.00000 -0.04198 -0.04203 1.60193 D14 3.03731 -0.00061 0.00000 -0.04078 -0.04117 2.99614 D15 0.88537 -0.00063 0.00000 -0.05291 -0.05276 0.83260 D16 -1.12813 -0.00051 0.00000 -0.04731 -0.04748 -1.17562 D17 1.27238 -0.00081 0.00000 -0.04876 -0.04894 1.22344 D18 -0.87956 -0.00082 0.00000 -0.06088 -0.06054 -0.94010 D19 -2.89306 -0.00070 0.00000 -0.05528 -0.05526 -2.94832 D20 1.03157 -0.00141 0.00000 0.00856 0.00889 1.04046 D21 -3.02687 -0.00145 0.00000 0.01363 0.01360 -3.01327 D22 -0.91141 -0.00227 0.00000 -0.00889 -0.00945 -0.92086 D23 3.12740 0.00076 0.00000 0.04430 0.04472 -3.11107 D24 -0.93104 0.00073 0.00000 0.04937 0.04943 -0.88161 D25 1.18442 -0.00010 0.00000 0.02685 0.02638 1.21079 D26 -1.10120 0.00039 0.00000 0.03651 0.03687 -1.06433 D27 1.12354 0.00036 0.00000 0.04158 0.04159 1.16513 D28 -3.04419 -0.00047 0.00000 0.01905 0.01854 -3.02565 D29 2.96933 0.00007 0.00000 -0.01158 -0.01091 2.95842 D30 -0.01750 0.00044 0.00000 0.01433 0.01463 -0.00288 D31 -0.61843 -0.00010 0.00000 0.02526 0.02586 -0.59257 D32 2.67792 0.00027 0.00000 0.05117 0.05139 2.72931 D33 1.18534 -0.00154 0.00000 -0.04581 -0.04526 1.14008 D34 -1.80150 -0.00117 0.00000 -0.01990 -0.01972 -1.82122 D35 2.85198 -0.00002 0.00000 -0.09133 -0.09138 2.76060 D36 -1.41089 0.00002 0.00000 -0.09257 -0.09246 -1.50334 D37 0.68562 0.00043 0.00000 -0.08761 -0.08722 0.59840 D38 -0.71714 -0.00026 0.00000 -0.06177 -0.06156 -0.77870 D39 1.30318 -0.00022 0.00000 -0.06300 -0.06264 1.24055 D40 -2.88350 0.00019 0.00000 -0.05805 -0.05740 -2.94090 D41 1.05444 0.00040 0.00000 -0.05257 -0.05222 1.00222 D42 3.07476 0.00044 0.00000 -0.05380 -0.05330 3.02147 D43 -1.11192 0.00085 0.00000 -0.04885 -0.04806 -1.15998 D44 -0.99267 -0.00166 0.00000 0.03816 0.03788 -0.95479 D45 3.04679 0.00007 0.00000 0.06363 0.06310 3.10990 D46 0.91715 0.00280 0.00000 0.10269 0.10295 1.02010 D47 -3.11968 -0.00143 0.00000 0.04321 0.04301 -3.07667 D48 0.91979 0.00031 0.00000 0.06867 0.06824 0.98802 D49 -1.20986 0.00303 0.00000 0.10773 0.10809 -1.10177 D50 1.11092 -0.00107 0.00000 0.03660 0.03684 1.14776 D51 -1.13280 0.00066 0.00000 0.06207 0.06206 -1.07074 D52 3.02074 0.00339 0.00000 0.10113 0.10191 3.12266 D53 -0.14330 0.00045 0.00000 0.08610 0.08655 -0.05675 D54 2.02155 -0.00096 0.00000 0.08174 0.08190 2.10344 D55 -2.24464 -0.00016 0.00000 0.08794 0.08819 -2.15645 D56 -2.31627 0.00117 0.00000 0.09459 0.09508 -2.22119 D57 -0.15142 -0.00025 0.00000 0.09023 0.09043 -0.06099 D58 1.86558 0.00055 0.00000 0.09643 0.09672 1.96230 D59 1.92624 0.00130 0.00000 0.09809 0.09837 2.02461 D60 -2.19210 -0.00011 0.00000 0.09373 0.09372 -2.09838 D61 -0.17509 0.00069 0.00000 0.09993 0.10001 -0.07508 D62 -0.00123 -0.00066 0.00000 -0.02598 -0.02563 -0.02686 D63 3.13063 -0.00050 0.00000 -0.02746 -0.02747 3.10316 D64 0.00404 0.00046 0.00000 0.00474 0.00518 0.00923 D65 -3.13206 0.00078 0.00000 0.01741 0.01758 -3.11448 D66 -0.02630 0.00056 0.00000 -0.02225 -0.02241 -0.04871 D67 -1.80073 0.00038 0.00000 0.00874 0.00850 -1.79223 D68 1.82285 0.00059 0.00000 0.03131 0.03091 1.85376 D69 1.79674 0.00024 0.00000 -0.08169 -0.08184 1.71490 D70 0.02232 0.00006 0.00000 -0.05070 -0.05094 -0.02862 D71 -2.63729 0.00027 0.00000 -0.02813 -0.02853 -2.66582 D72 -1.84470 -0.00032 0.00000 -0.08641 -0.08680 -1.93151 D73 2.66406 -0.00050 0.00000 -0.05542 -0.05590 2.60815 D74 0.00444 -0.00029 0.00000 -0.03285 -0.03349 -0.02905 D75 -1.95153 -0.00080 0.00000 0.00382 0.00260 -1.94893 D76 1.20240 -0.00104 0.00000 0.00559 0.00481 1.20720 D77 -0.00214 0.00060 0.00000 0.03734 0.03767 0.03553 D78 -3.13140 0.00037 0.00000 0.03911 0.03988 -3.09152 D79 2.66761 0.00023 0.00000 0.04108 0.04064 2.70825 D80 -0.46165 0.00000 0.00000 0.04285 0.04285 -0.41880 D81 1.91834 0.00182 0.00000 0.05604 0.05608 1.97441 D82 -1.23022 0.00143 0.00000 0.04001 0.04043 -1.18979 D83 -0.00543 -0.00009 0.00000 0.01892 0.01855 0.01312 D84 3.12920 -0.00048 0.00000 0.00289 0.00291 3.13210 D85 -2.69471 -0.00001 0.00000 0.02955 0.02885 -2.66586 D86 0.43992 -0.00040 0.00000 0.01351 0.01320 0.45313 Item Value Threshold Converged? Maximum Force 0.006937 0.000450 NO RMS Force 0.001713 0.000300 NO Maximum Displacement 0.244344 0.001800 NO RMS Displacement 0.053080 0.001200 NO Predicted change in Energy=-2.520195D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.165610 -2.458410 0.071204 2 6 0 -0.807179 -2.606091 0.362304 3 6 0 -1.837065 -0.087801 0.209972 4 6 0 -2.691020 -1.171928 -0.010150 5 1 0 -2.760372 -3.324725 -0.255563 6 1 0 -3.705294 -1.012834 -0.405741 7 1 0 -2.182541 0.934508 -0.017492 8 1 0 -0.317497 -3.588295 0.262373 9 6 0 -0.727952 -0.217090 1.195475 10 1 0 0.073346 0.538594 0.980868 11 1 0 -1.151883 0.040092 2.206912 12 6 0 -0.125989 -1.617447 1.246734 13 1 0 0.967983 -1.575499 0.995023 14 1 0 -0.189458 -2.002981 2.303121 15 8 0 -1.714444 -1.597078 -3.170533 16 6 0 -0.574818 -0.391925 -1.506264 17 6 0 -0.079119 -1.692847 -1.472435 18 1 0 -0.027699 0.508805 -1.208070 19 1 0 0.926167 -2.001511 -1.170597 20 6 0 -1.586475 -0.312612 -2.594370 21 8 0 -2.273056 0.579153 -3.068196 22 6 0 -0.805090 -2.464321 -2.517276 23 8 0 -0.768127 -3.616418 -2.919324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397098 0.000000 3 C 2.397288 2.725005 0.000000 4 C 1.392017 2.396748 1.397506 0.000000 5 H 1.100463 2.170980 3.398072 2.167850 0.000000 6 H 2.165132 3.395207 2.173722 1.100252 2.502054 7 H 3.394120 3.817290 1.102819 2.166951 4.304838 8 H 2.174559 1.102044 3.816451 3.398045 2.511049 9 C 2.890391 2.531358 1.489317 2.493769 3.986682 10 H 3.849993 3.323701 2.153212 3.398488 4.948126 11 H 3.439681 3.244022 2.115089 2.958597 4.469117 12 C 2.499829 1.491192 2.518427 2.890956 3.480182 13 H 3.384137 2.147942 3.270756 3.815960 4.303997 14 H 3.015633 2.124168 3.280822 3.507090 3.860501 15 O 3.384421 3.784465 3.704156 3.335038 3.546235 16 C 3.047849 2.906556 2.152028 2.706487 3.865515 17 C 2.705985 2.174938 2.914969 3.038365 3.366440 18 H 3.874477 3.574387 2.374992 3.369444 4.803199 19 H 3.363022 2.391609 3.633691 3.888301 4.022282 20 C 3.470610 3.822207 2.824477 2.938816 3.990097 21 O 4.369688 4.905396 3.373618 3.548609 4.836181 22 C 2.924257 2.883069 3.761742 3.393036 3.111071 23 O 3.498170 3.433856 4.835934 4.258678 3.339123 6 7 8 9 10 6 H 0.000000 7 H 2.502330 0.000000 8 H 4.307731 4.900252 0.000000 9 C 3.472991 2.216596 3.521956 0.000000 10 H 4.313668 2.498499 4.207161 1.122138 0.000000 11 H 3.801910 2.609638 4.200312 1.126439 1.803573 12 C 3.988440 3.512855 2.211308 1.525118 2.181498 13 H 4.911034 4.153447 2.498116 2.182121 2.295640 14 H 4.547464 4.241045 2.587328 2.169391 2.876982 15 O 3.456718 4.070591 4.207286 4.683969 4.999142 16 C 3.375878 2.561374 3.662113 2.711717 2.733460 17 C 3.840495 3.666639 2.580524 3.117144 3.319829 18 H 4.060027 2.498408 4.362616 2.606590 2.191471 19 H 4.797178 4.428761 2.473457 3.393901 3.436311 20 C 3.125668 2.924193 4.527846 3.887045 4.032602 21 O 3.416781 3.072664 5.681947 4.604372 4.679974 22 C 3.869958 4.438280 3.037682 4.340567 4.693203 23 O 4.660868 5.579617 3.213573 5.337472 5.760529 11 12 13 14 15 11 H 0.000000 12 C 2.172978 0.000000 13 H 2.927907 1.123341 0.000000 14 H 2.260457 1.126329 1.798202 0.000000 15 O 5.649223 4.694236 4.954568 5.696598 0.000000 16 C 3.782501 3.046694 3.168204 4.153963 2.349667 17 C 4.206126 2.720618 2.683010 3.789878 2.359449 18 H 3.625684 3.249104 3.192072 4.320150 3.336332 19 H 4.460269 2.664212 2.207520 3.648470 3.337085 20 C 4.833796 4.311577 4.582999 5.366043 1.413574 21 O 5.419813 5.296562 5.626420 6.313465 2.249112 22 C 5.358199 3.917416 4.033614 4.881399 1.416255 23 O 6.308377 4.665218 4.743579 5.496541 2.244182 16 17 18 19 20 16 C 0.000000 17 C 1.392573 0.000000 18 H 1.095251 2.218063 0.000000 19 H 2.226296 1.094065 2.685694 0.000000 20 C 1.487856 2.331504 2.241949 3.345576 0.000000 21 O 2.503325 3.538616 2.916615 4.527222 1.221126 22 C 2.317325 1.487918 3.340335 2.241649 2.290493 23 O 3.525827 2.503666 4.527039 2.921747 3.419126 21 22 23 21 O 0.000000 22 C 3.423620 0.000000 23 O 4.459797 1.220793 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 0.903903 -0.761597 1.417147 2 6 0 1.355299 -1.371977 0.244304 3 6 0 1.279511 1.350066 0.346266 4 6 0 0.861786 0.628851 1.468042 5 1 0 0.432375 -1.362553 2.209317 6 1 0 0.352662 1.136555 2.300859 7 1 0 1.094493 2.436054 0.295205 8 1 0 1.238804 -2.458128 0.098689 9 6 0 2.386290 0.818049 -0.496386 10 1 0 2.340481 1.263276 -1.525399 11 1 0 3.352060 1.169385 -0.035175 12 6 0 2.399173 -0.704417 -0.585362 13 1 0 2.295621 -1.028205 -1.656031 14 1 0 3.402929 -1.081180 -0.240194 15 8 0 -2.169709 0.005031 0.225720 16 6 0 -0.277980 0.693715 -0.985893 17 6 0 -0.287866 -0.698589 -1.011448 18 1 0 0.161987 1.344181 -1.749370 19 1 0 0.115092 -1.340619 -1.800371 20 6 0 -1.477651 1.149135 -0.232834 21 8 0 -1.961078 2.236747 0.040200 22 6 0 -1.478097 -1.141355 -0.236072 23 8 0 -1.965804 -2.223034 0.051065 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2525208 0.8512689 0.6453932 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.9231595898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 -0.011885 -0.006878 -0.007421 Ang= -1.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.506835806132E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-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 0.008317187 -0.006443236 0.000533252 2 6 -0.005890970 0.003555546 -0.000197989 3 6 -0.004693429 -0.004443497 -0.000045424 4 6 0.000898707 0.008405299 -0.000458560 5 1 -0.000489996 -0.000242700 0.000458167 6 1 -0.000578267 0.000294175 0.000306560 7 1 0.000736710 -0.000304865 0.000033958 8 1 -0.000663454 0.000291011 -0.000282594 9 6 -0.000172957 -0.001928704 0.000318219 10 1 0.000046244 -0.000212395 0.000323068 11 1 0.000691292 -0.000066881 0.000180493 12 6 0.000860705 -0.000037605 0.001065084 13 1 -0.000261430 0.000543608 0.000161010 14 1 -0.000419962 -0.000101543 -0.000195125 15 8 0.001360014 0.000185600 0.000995079 16 6 -0.000669691 0.020194599 0.000483137 17 6 0.005880448 -0.014576399 0.000212481 18 1 0.000285084 0.000079921 -0.000541516 19 1 -0.000197181 0.000214334 0.000579806 20 6 -0.001214457 -0.006293254 -0.001061487 21 8 0.001266341 -0.003772748 0.000568526 22 6 -0.003970100 0.002034162 -0.003765990 23 8 -0.001120838 0.002625569 0.000329845 ------------------------------------------------------------------- Cartesian Forces: Max 0.020194599 RMS 0.003884305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010558176 RMS 0.001544510 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 15 16 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06182 -0.00141 0.00089 0.00761 0.00910 Eigenvalues --- 0.01115 0.01267 0.01557 0.01756 0.02156 Eigenvalues --- 0.02504 0.03074 0.03248 0.03309 0.03523 Eigenvalues --- 0.03582 0.03625 0.03709 0.03768 0.04026 Eigenvalues --- 0.04228 0.04293 0.04673 0.05159 0.05563 Eigenvalues --- 0.05813 0.06591 0.06798 0.07215 0.07513 Eigenvalues --- 0.08631 0.09847 0.10182 0.10359 0.10840 Eigenvalues --- 0.11750 0.14043 0.15302 0.17201 0.21698 Eigenvalues --- 0.26499 0.28698 0.29265 0.30508 0.30938 Eigenvalues --- 0.31835 0.31949 0.32208 0.32284 0.32377 Eigenvalues --- 0.32574 0.33268 0.33930 0.34360 0.35342 Eigenvalues --- 0.37512 0.39329 0.41326 0.45956 0.49164 Eigenvalues --- 0.57001 1.10517 1.11573 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D69 D32 1 0.61116 0.51932 -0.15780 -0.14671 0.14098 D79 A33 D80 D5 D67 1 0.13942 -0.13934 0.12648 -0.12080 0.11542 RFO step: Lambda0=1.068545824D-05 Lambda=-2.42844020D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08664631 RMS(Int)= 0.00346053 Iteration 2 RMS(Cart)= 0.00472489 RMS(Int)= 0.00128775 Iteration 3 RMS(Cart)= 0.00001166 RMS(Int)= 0.00128773 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00128773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64013 -0.00593 0.00000 -0.02407 -0.02413 2.61600 R2 2.63053 0.00493 0.00000 0.02911 0.02864 2.65917 R3 2.07957 0.00032 0.00000 0.00029 0.00029 2.07987 R4 2.08256 -0.00053 0.00000 0.00488 0.00488 2.08745 R5 2.81794 0.00062 0.00000 0.00055 0.00106 2.81900 R6 4.11004 0.00020 0.00000 -0.11721 -0.11743 3.99261 R7 2.64090 -0.00480 0.00000 -0.04313 -0.04350 2.59740 R8 2.08403 -0.00052 0.00000 0.00097 0.00097 2.08500 R9 2.81440 0.00162 0.00000 0.00547 0.00566 2.82006 R10 4.06674 0.00106 0.00000 0.08260 0.08255 4.14929 R11 2.07918 0.00047 0.00000 0.00260 0.00260 2.08178 R12 2.12053 -0.00017 0.00000 0.00116 0.00116 2.12169 R13 2.12866 -0.00011 0.00000 -0.00179 -0.00179 2.12687 R14 2.88206 0.00015 0.00000 -0.00848 -0.00759 2.87446 R15 2.12281 -0.00027 0.00000 -0.00027 -0.00027 2.12254 R16 2.12845 -0.00012 0.00000 -0.00072 -0.00072 2.12773 R17 2.67127 -0.00268 0.00000 -0.01354 -0.01318 2.65809 R18 2.67633 -0.00380 0.00000 -0.02872 -0.02886 2.64748 R19 2.63158 0.01056 0.00000 0.08543 0.08492 2.71650 R20 2.06972 0.00006 0.00000 -0.00985 -0.00985 2.05988 R21 2.81164 0.00071 0.00000 -0.00956 -0.00921 2.80243 R22 2.06748 -0.00008 0.00000 -0.00189 -0.00189 2.06560 R23 2.81176 0.00207 0.00000 0.01375 0.01330 2.82506 R24 2.30759 -0.00369 0.00000 -0.00219 -0.00219 2.30541 R25 2.30696 -0.00262 0.00000 -0.00130 -0.00130 2.30566 A1 2.06788 0.00042 0.00000 -0.01687 -0.01698 2.05090 A2 2.09921 0.00001 0.00000 0.01982 0.01984 2.11905 A3 2.10156 -0.00034 0.00000 -0.00272 -0.00283 2.09873 A4 2.10291 -0.00078 0.00000 -0.00475 -0.00540 2.09752 A5 2.09170 0.00007 0.00000 0.01900 0.01928 2.11098 A6 1.67632 0.00056 0.00000 -0.00042 -0.00289 1.67343 A7 2.02829 0.00056 0.00000 -0.02918 -0.02936 1.99892 A8 1.72035 -0.00096 0.00000 0.00240 0.00507 1.72542 A9 1.63988 0.00083 0.00000 0.03993 0.03892 1.67880 A10 2.08888 -0.00017 0.00000 -0.01618 -0.01718 2.07169 A11 2.08512 -0.00082 0.00000 0.02349 0.02430 2.10942 A12 1.69427 0.00073 0.00000 0.03827 0.03907 1.73335 A13 2.03784 0.00092 0.00000 -0.00002 0.00020 2.03805 A14 1.72162 -0.00085 0.00000 0.00995 0.01196 1.73359 A15 1.64952 0.00029 0.00000 -0.06743 -0.07033 1.57919 A16 2.06815 0.00022 0.00000 -0.00028 -0.00070 2.06745 A17 2.09740 0.00018 0.00000 0.00112 0.00110 2.09850 A18 2.10338 -0.00031 0.00000 0.00068 0.00095 2.10433 A19 1.92492 0.00010 0.00000 -0.00337 -0.00328 1.92164 A20 1.86928 0.00028 0.00000 0.01929 0.01963 1.88890 A21 1.97783 0.00037 0.00000 -0.01141 -0.01221 1.96562 A22 1.86159 -0.00010 0.00000 -0.00742 -0.00752 1.85407 A23 1.92082 0.00003 0.00000 -0.00232 -0.00294 1.91788 A24 1.90498 -0.00072 0.00000 0.00612 0.00716 1.91214 A25 1.99163 -0.00029 0.00000 -0.00227 -0.00256 1.98906 A26 1.91423 0.00047 0.00000 -0.00563 -0.00541 1.90883 A27 1.87926 -0.00013 0.00000 -0.00707 -0.00711 1.87215 A28 1.92044 0.00005 0.00000 0.00194 0.00120 1.92164 A29 1.90030 -0.00020 0.00000 0.00320 0.00408 1.90438 A30 1.85232 0.00011 0.00000 0.01075 0.01068 1.86300 A31 1.88629 0.00121 0.00000 0.00072 0.00065 1.88695 A32 1.89804 -0.00159 0.00000 -0.03252 -0.03897 1.85906 A33 1.53044 0.00063 0.00000 0.02983 0.03216 1.56259 A34 1.74862 0.00167 0.00000 -0.05646 -0.05475 1.69386 A35 2.19425 0.00123 0.00000 -0.00987 -0.01051 2.18374 A36 1.88556 -0.00370 0.00000 -0.01970 -0.02082 1.86475 A37 2.08855 0.00240 0.00000 0.06029 0.06054 2.14909 A38 1.86878 -0.00092 0.00000 -0.00389 -0.00843 1.86035 A39 1.52717 -0.00001 0.00000 0.00092 0.00282 1.53000 A40 1.78374 0.00145 0.00000 0.05995 0.06127 1.84501 A41 2.21097 0.00036 0.00000 -0.02241 -0.02281 2.18816 A42 1.86882 -0.00178 0.00000 -0.02531 -0.02394 1.84488 A43 2.08952 0.00134 0.00000 0.02310 0.02089 2.11041 A44 1.88725 0.00286 0.00000 0.02298 0.02330 1.91055 A45 2.04264 -0.00325 0.00000 -0.02661 -0.02677 2.01587 A46 2.35322 0.00039 0.00000 0.00368 0.00351 2.35673 A47 1.89619 0.00144 0.00000 0.02073 0.01994 1.91613 A48 2.03245 -0.00201 0.00000 -0.01384 -0.01346 2.01899 A49 2.35436 0.00058 0.00000 -0.00671 -0.00635 2.34801 D1 -2.95403 -0.00012 0.00000 -0.06148 -0.06027 -3.01430 D2 0.56732 0.00020 0.00000 -0.01012 -0.00945 0.55788 D3 -1.14474 -0.00111 0.00000 -0.06009 -0.05743 -1.20217 D4 0.00600 0.00041 0.00000 -0.06041 -0.06051 -0.05451 D5 -2.75584 0.00074 0.00000 -0.00905 -0.00968 -2.76552 D6 1.81528 -0.00057 0.00000 -0.05903 -0.05766 1.75762 D7 -0.00574 0.00006 0.00000 0.00881 0.00831 0.00256 D8 2.95619 0.00052 0.00000 0.01840 0.01705 2.97325 D9 -2.96552 -0.00051 0.00000 0.00532 0.00607 -2.95944 D10 -0.00358 -0.00005 0.00000 0.01492 0.01482 0.01124 D11 -0.50949 -0.00002 0.00000 -0.00681 -0.00710 -0.51660 D12 -2.67303 -0.00025 0.00000 -0.00330 -0.00263 -2.67566 D13 1.60193 -0.00055 0.00000 -0.00925 -0.00860 1.59333 D14 2.99614 0.00058 0.00000 0.03781 0.03669 3.03283 D15 0.83260 0.00035 0.00000 0.04132 0.04116 0.87377 D16 -1.17562 0.00005 0.00000 0.03538 0.03519 -1.14043 D17 1.22344 0.00114 0.00000 0.01948 0.01702 1.24046 D18 -0.94010 0.00091 0.00000 0.02299 0.02150 -0.91860 D19 -2.94832 0.00061 0.00000 0.01705 0.01553 -2.93280 D20 1.04046 0.00038 0.00000 0.15566 0.15678 1.19724 D21 -3.01327 0.00059 0.00000 0.13148 0.13212 -2.88114 D22 -0.92086 0.00207 0.00000 0.15981 0.16054 -0.76032 D23 -3.11107 -0.00051 0.00000 0.15116 0.15159 -2.95947 D24 -0.88161 -0.00030 0.00000 0.12698 0.12693 -0.75467 D25 1.21079 0.00118 0.00000 0.15532 0.15536 1.36615 D26 -1.06433 0.00009 0.00000 0.12987 0.13074 -0.93358 D27 1.16513 0.00030 0.00000 0.10569 0.10608 1.27122 D28 -3.02565 0.00178 0.00000 0.13402 0.13451 -2.89115 D29 2.95842 0.00018 0.00000 -0.01506 -0.01594 2.94248 D30 -0.00288 -0.00034 0.00000 -0.02474 -0.02473 -0.02761 D31 -0.59257 0.00018 0.00000 0.00489 0.00465 -0.58792 D32 2.72931 -0.00034 0.00000 -0.00479 -0.00415 2.72517 D33 1.14008 0.00078 0.00000 -0.04613 -0.04909 1.09099 D34 -1.82122 0.00026 0.00000 -0.05581 -0.05788 -1.87910 D35 2.76060 0.00022 0.00000 -0.03330 -0.03392 2.72667 D36 -1.50334 0.00031 0.00000 -0.03308 -0.03360 -1.53694 D37 0.59840 -0.00017 0.00000 -0.01927 -0.01882 0.57957 D38 -0.77870 -0.00001 0.00000 -0.01786 -0.01786 -0.79656 D39 1.24055 0.00008 0.00000 -0.01764 -0.01753 1.22301 D40 -2.94090 -0.00040 0.00000 -0.00383 -0.00276 -2.94366 D41 1.00222 -0.00065 0.00000 -0.04246 -0.04113 0.96109 D42 3.02147 -0.00056 0.00000 -0.04224 -0.04080 2.98067 D43 -1.15998 -0.00104 0.00000 -0.02843 -0.02603 -1.18600 D44 -0.95479 0.00081 0.00000 0.14673 0.14557 -0.80922 D45 3.10990 -0.00044 0.00000 0.15227 0.15274 -3.02055 D46 1.02010 -0.00310 0.00000 0.08861 0.08965 1.10975 D47 -3.07667 0.00100 0.00000 0.15142 0.14970 -2.92697 D48 0.98802 -0.00025 0.00000 0.15696 0.15687 1.14489 D49 -1.10177 -0.00290 0.00000 0.09330 0.09378 -1.00799 D50 1.14776 0.00014 0.00000 0.16417 0.16207 1.30983 D51 -1.07074 -0.00111 0.00000 0.16971 0.16924 -0.90150 D52 3.12266 -0.00376 0.00000 0.10605 0.10615 -3.05438 D53 -0.05675 -0.00012 0.00000 0.01977 0.01955 -0.03720 D54 2.10344 0.00033 0.00000 0.01216 0.01148 2.11492 D55 -2.15645 0.00037 0.00000 0.02800 0.02739 -2.12906 D56 -2.22119 -0.00055 0.00000 0.03432 0.03479 -2.18640 D57 -0.06099 -0.00010 0.00000 0.02671 0.02671 -0.03427 D58 1.96230 -0.00006 0.00000 0.04255 0.04263 2.00493 D59 2.02461 -0.00003 0.00000 0.04105 0.04141 2.06602 D60 -2.09838 0.00043 0.00000 0.03345 0.03333 -2.06505 D61 -0.07508 0.00047 0.00000 0.04928 0.04924 -0.02584 D62 -0.02686 0.00046 0.00000 -0.00195 -0.00125 -0.02811 D63 3.10316 0.00060 0.00000 0.00167 0.00317 3.10633 D64 0.00923 -0.00030 0.00000 -0.01184 -0.01328 -0.00405 D65 -3.11448 -0.00065 0.00000 -0.01993 -0.02147 -3.13595 D66 -0.04871 -0.00051 0.00000 -0.16474 -0.16266 -0.21137 D67 -1.79223 0.00009 0.00000 -0.15291 -0.14993 -1.94216 D68 1.85376 -0.00003 0.00000 -0.10949 -0.10747 1.74628 D69 1.71490 -0.00034 0.00000 -0.15602 -0.15607 1.55884 D70 -0.02862 0.00026 0.00000 -0.14419 -0.14334 -0.17196 D71 -2.66582 0.00014 0.00000 -0.10078 -0.10088 -2.76670 D72 -1.93151 0.00000 0.00000 -0.07610 -0.07610 -2.00761 D73 2.60815 0.00060 0.00000 -0.06427 -0.06337 2.54478 D74 -0.02905 0.00048 0.00000 -0.02086 -0.02091 -0.04996 D75 -1.94893 0.00167 0.00000 0.08200 0.08480 -1.86413 D76 1.20720 0.00152 0.00000 0.07771 0.07940 1.28660 D77 0.03553 -0.00062 0.00000 0.01484 0.01459 0.05012 D78 -3.09152 -0.00077 0.00000 0.01055 0.00918 -3.08234 D79 2.70825 -0.00055 0.00000 0.06712 0.06909 2.77734 D80 -0.41880 -0.00070 0.00000 0.06283 0.06368 -0.35512 D81 1.97441 -0.00114 0.00000 0.03270 0.02895 2.00336 D82 -1.18979 -0.00073 0.00000 0.04293 0.03929 -1.15050 D83 0.01312 -0.00009 0.00000 0.02087 0.02185 0.03497 D84 3.13210 0.00032 0.00000 0.03110 0.03220 -3.11889 D85 -2.66586 0.00005 0.00000 0.07499 0.07619 -2.58966 D86 0.45313 0.00046 0.00000 0.08522 0.08654 0.53967 Item Value Threshold Converged? Maximum Force 0.010558 0.000450 NO RMS Force 0.001545 0.000300 NO Maximum Displacement 0.474676 0.001800 NO RMS Displacement 0.087189 0.001200 NO Predicted change in Energy=-1.944925D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.114601 -2.517295 0.071412 2 6 0 -0.764162 -2.584634 0.368304 3 6 0 -1.900734 -0.139977 0.194470 4 6 0 -2.698043 -1.239725 -0.015444 5 1 0 -2.674930 -3.406142 -0.256223 6 1 0 -3.722998 -1.123083 -0.402027 7 1 0 -2.298082 0.858224 -0.056635 8 1 0 -0.234641 -3.553285 0.329233 9 6 0 -0.770853 -0.188262 1.168142 10 1 0 -0.002282 0.587124 0.906143 11 1 0 -1.168310 0.093066 2.182840 12 6 0 -0.118153 -1.560357 1.239423 13 1 0 0.971648 -1.483439 0.978665 14 1 0 -0.172340 -1.939838 2.298107 15 8 0 -1.731286 -1.492196 -3.160430 16 6 0 -0.497374 -0.394642 -1.474924 17 6 0 -0.098547 -1.775693 -1.466493 18 1 0 0.098312 0.432450 -1.088578 19 1 0 0.899372 -2.144610 -1.215788 20 6 0 -1.486166 -0.239631 -2.569227 21 8 0 -2.099633 0.697993 -3.051765 22 6 0 -0.920073 -2.440570 -2.523816 23 8 0 -1.019315 -3.584137 -2.937412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384329 0.000000 3 C 2.390088 2.701548 0.000000 4 C 1.407172 2.386617 1.374485 0.000000 5 H 1.100619 2.171623 3.386789 2.179879 0.000000 6 H 2.180576 3.388842 2.154751 1.101628 2.516359 7 H 3.382926 3.792988 1.103334 2.136131 4.285636 8 H 2.161943 1.104629 3.800618 3.397016 2.513846 9 C 2.903940 2.526338 1.492313 2.494095 4.001134 10 H 3.846568 3.306022 2.153898 3.384350 4.943715 11 H 3.488206 3.259747 2.131753 2.991465 4.523648 12 C 2.503155 1.491750 2.507389 2.886750 3.490127 13 H 3.378891 2.144343 3.266563 3.809762 4.303402 14 H 3.010649 2.118998 3.263760 3.495976 3.864920 15 O 3.412119 3.818470 3.621127 3.299894 3.603897 16 C 3.084191 2.874844 2.195712 2.772579 3.911025 17 C 2.641894 2.112797 2.946565 3.024928 3.280377 18 H 3.865689 3.459647 2.443372 3.430362 4.808167 19 H 3.298456 2.338870 3.721286 3.898851 3.909970 20 C 3.543396 3.827456 2.796394 2.998440 4.097553 21 O 4.482470 4.925038 3.358541 3.651314 4.998995 22 C 2.857970 2.899900 3.693711 3.300779 3.025530 23 O 3.375030 3.462928 4.737913 4.105155 3.156188 6 7 8 9 10 6 H 0.000000 7 H 2.464804 0.000000 8 H 4.313845 4.885499 0.000000 9 C 3.471956 2.219829 3.509227 0.000000 10 H 4.298819 2.504223 4.186861 1.122751 0.000000 11 H 3.832361 2.622422 4.195649 1.125491 1.798241 12 C 3.985031 3.504481 2.194033 1.521099 2.176275 13 H 4.906717 4.152875 2.482168 2.179380 2.289330 14 H 4.534863 4.229981 2.546283 2.168653 2.889986 15 O 3.422272 3.934371 4.320392 4.621602 4.883651 16 C 3.476548 2.612234 3.647059 2.665179 2.622682 17 C 3.833489 3.709875 2.530413 3.148529 3.349862 18 H 4.182516 2.643651 4.243481 2.496700 2.003236 19 H 4.803335 4.536999 2.378538 3.507146 3.574625 20 C 3.237385 2.859653 4.576865 3.805554 3.868286 21 O 3.601770 3.005971 5.743058 4.512064 4.480649 22 C 3.754218 4.343724 3.138128 4.327322 4.666251 23 O 4.449142 5.446898 3.359708 5.333786 5.762525 11 12 13 14 15 11 H 0.000000 12 C 2.174091 0.000000 13 H 2.918018 1.123200 0.000000 14 H 2.266703 1.125946 1.804975 0.000000 15 O 5.601833 4.686742 4.943485 5.694411 0.000000 16 C 3.750634 2.978318 3.060002 4.090115 2.359681 17 C 4.237250 2.714542 2.685057 3.768899 2.369732 18 H 3.524441 3.072087 2.950736 4.143746 3.368124 19 H 4.564337 2.721171 2.293033 3.679396 3.335811 20 C 4.774292 4.256946 4.491710 5.320506 1.406600 21 O 5.351111 5.238388 5.516864 6.268472 2.223605 22 C 5.351032 3.947128 4.094153 4.905179 1.400984 23 O 6.305633 4.727973 4.869551 5.552634 2.221004 16 17 18 19 20 16 C 0.000000 17 C 1.437510 0.000000 18 H 1.090039 2.248881 0.000000 19 H 2.253983 1.093066 2.701688 0.000000 20 C 1.482983 2.345420 2.270371 3.339391 0.000000 21 O 2.499503 3.554794 2.958983 4.521641 1.219969 22 C 2.337664 1.494958 3.369163 2.260290 2.273028 23 O 3.547418 2.506369 4.560729 2.952556 3.396944 21 22 23 21 O 0.000000 22 C 3.394212 0.000000 23 O 4.417783 1.220105 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 0.923884 -0.950301 1.309708 2 6 0 1.400372 -1.361819 0.076835 3 6 0 1.217321 1.293400 0.540148 4 6 0 0.833624 0.434570 1.542344 5 1 0 0.469245 -1.661881 2.015626 6 1 0 0.316496 0.814076 2.437967 7 1 0 0.973755 2.365006 0.638554 8 1 0 1.377154 -2.431286 -0.198677 9 6 0 2.333438 0.939972 -0.385254 10 1 0 2.227245 1.503175 -1.350704 11 1 0 3.298306 1.288426 0.077715 12 6 0 2.412241 -0.553407 -0.663375 13 1 0 2.309992 -0.746824 -1.765061 14 1 0 3.428612 -0.931670 -0.360620 15 8 0 -2.156588 0.020628 0.209459 16 6 0 -0.253851 0.733179 -0.990524 17 6 0 -0.272874 -0.703588 -1.032621 18 1 0 0.260031 1.374747 -1.706415 19 1 0 0.091101 -1.317235 -1.860724 20 6 0 -1.463298 1.157228 -0.244428 21 8 0 -1.969201 2.229938 0.041370 22 6 0 -1.471630 -1.115781 -0.240169 23 8 0 -1.962624 -2.187722 0.073714 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578746 0.8561193 0.6520080 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7169451012 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999502 -0.031030 0.001328 -0.005495 Ang= -3.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.479640941526E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-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 -0.013510778 0.009467561 -0.002349128 2 6 0.010366534 -0.004661574 0.001739202 3 6 0.010470439 0.017263348 0.004085026 4 6 -0.007594158 -0.021856670 -0.003788448 5 1 -0.000014717 0.000016669 0.001020630 6 1 0.000150763 -0.001179574 -0.000072404 7 1 0.002434695 0.001464449 0.000211742 8 1 -0.001035921 -0.000387724 -0.000998086 9 6 -0.001340915 -0.000492737 0.000235869 10 1 -0.000140239 0.000630683 0.001908112 11 1 -0.000686631 -0.000516800 -0.000284375 12 6 0.000603182 -0.000651260 0.002042727 13 1 -0.000204851 0.000527149 0.000519301 14 1 0.000382973 0.000261532 0.000134021 15 8 -0.001270959 0.000150245 -0.001301259 16 6 0.003829568 -0.028383193 -0.001544364 17 6 -0.008680724 0.026950409 -0.002413148 18 1 -0.000138434 0.001267611 -0.004158976 19 1 0.000190695 0.000099970 -0.001102416 20 6 0.001921792 0.002790007 0.003300542 21 8 -0.001465458 0.003543202 -0.000209730 22 6 0.004732605 -0.003009740 0.002985878 23 8 0.001000539 -0.003293563 0.000039283 ------------------------------------------------------------------- Cartesian Forces: Max 0.028383193 RMS 0.006759386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018583374 RMS 0.002785558 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 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 --- -0.06134 -0.00111 0.00118 0.00648 0.00914 Eigenvalues --- 0.01129 0.01286 0.01554 0.01816 0.02174 Eigenvalues --- 0.02509 0.03064 0.03241 0.03312 0.03527 Eigenvalues --- 0.03575 0.03607 0.03716 0.03760 0.04001 Eigenvalues --- 0.04207 0.04422 0.04691 0.05151 0.05583 Eigenvalues --- 0.05825 0.06585 0.06781 0.07223 0.07520 Eigenvalues --- 0.08656 0.09837 0.10188 0.10426 0.10860 Eigenvalues --- 0.11750 0.14028 0.15302 0.17156 0.22316 Eigenvalues --- 0.26500 0.28712 0.29305 0.30664 0.31536 Eigenvalues --- 0.31926 0.31962 0.32260 0.32288 0.32377 Eigenvalues --- 0.32650 0.33280 0.33924 0.34657 0.35352 Eigenvalues --- 0.37527 0.39629 0.41543 0.45998 0.49357 Eigenvalues --- 0.57011 1.10518 1.11611 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D69 D32 1 0.60800 0.52339 -0.15566 -0.14229 0.14201 A33 D79 D80 D5 D67 1 -0.14154 0.13824 0.12340 -0.12002 0.11464 RFO step: Lambda0=4.323156020D-06 Lambda=-5.36695546D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08027013 RMS(Int)= 0.00270623 Iteration 2 RMS(Cart)= 0.00379415 RMS(Int)= 0.00094477 Iteration 3 RMS(Cart)= 0.00000592 RMS(Int)= 0.00094476 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00094476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61600 0.00993 0.00000 0.00919 0.00927 2.62527 R2 2.65917 -0.00985 0.00000 -0.00878 -0.00907 2.65010 R3 2.07987 -0.00031 0.00000 0.00055 0.00055 2.08041 R4 2.08745 -0.00012 0.00000 -0.00413 -0.00413 2.08332 R5 2.81900 0.00192 0.00000 -0.00114 -0.00097 2.81803 R6 3.99261 0.00348 0.00000 0.11663 0.11666 4.10927 R7 2.59740 0.01812 0.00000 0.02873 0.02838 2.62578 R8 2.08500 0.00040 0.00000 -0.00069 -0.00069 2.08431 R9 2.82006 -0.00062 0.00000 -0.00238 -0.00216 2.81791 R10 4.14929 0.00275 0.00000 -0.08002 -0.08020 4.06909 R11 2.08178 -0.00024 0.00000 -0.00166 -0.00166 2.08012 R12 2.12169 -0.00011 0.00000 -0.00237 -0.00237 2.11932 R13 2.12687 -0.00014 0.00000 0.00210 0.00210 2.12897 R14 2.87446 -0.00037 0.00000 0.00272 0.00323 2.87770 R15 2.12254 -0.00028 0.00000 0.00040 0.00040 2.12294 R16 2.12773 0.00002 0.00000 -0.00066 -0.00066 2.12706 R17 2.65809 0.00227 0.00000 0.00172 0.00200 2.66009 R18 2.64748 0.00280 0.00000 0.01390 0.01408 2.66156 R19 2.71650 -0.01858 0.00000 -0.03480 -0.03529 2.68122 R20 2.05988 -0.00059 0.00000 0.00520 0.00520 2.06507 R21 2.80243 -0.00182 0.00000 0.01084 0.01084 2.81327 R22 2.06560 -0.00011 0.00000 -0.00090 -0.00090 2.06470 R23 2.82506 -0.00230 0.00000 -0.01133 -0.01150 2.81356 R24 2.30541 0.00354 0.00000 0.00089 0.00089 2.30629 R25 2.30566 0.00299 0.00000 0.00042 0.00042 2.30609 A1 2.05090 0.00024 0.00000 0.01258 0.01242 2.06332 A2 2.11905 -0.00019 0.00000 -0.00832 -0.00825 2.11080 A3 2.09873 -0.00012 0.00000 -0.00262 -0.00267 2.09606 A4 2.09752 -0.00035 0.00000 -0.00246 -0.00303 2.09449 A5 2.11098 0.00047 0.00000 -0.00534 -0.00543 2.10555 A6 1.67343 -0.00227 0.00000 0.01028 0.00925 1.68268 A7 1.99892 -0.00028 0.00000 0.02501 0.02485 2.02377 A8 1.72542 0.00123 0.00000 -0.00891 -0.00691 1.71852 A9 1.67880 0.00157 0.00000 -0.04470 -0.04574 1.63306 A10 2.07169 0.00143 0.00000 0.01614 0.01521 2.08690 A11 2.10942 -0.00033 0.00000 -0.02571 -0.02554 2.08388 A12 1.73335 -0.00398 0.00000 -0.02343 -0.02296 1.71039 A13 2.03805 -0.00114 0.00000 -0.00404 -0.00382 2.03422 A14 1.73359 0.00068 0.00000 -0.02077 -0.01914 1.71444 A15 1.57919 0.00344 0.00000 0.07955 0.07785 1.65704 A16 2.06745 -0.00166 0.00000 -0.00512 -0.00565 2.06180 A17 2.09850 -0.00045 0.00000 0.00010 0.00025 2.09875 A18 2.10433 0.00205 0.00000 0.00523 0.00551 2.10985 A19 1.92164 0.00063 0.00000 0.00660 0.00687 1.92851 A20 1.88890 -0.00043 0.00000 -0.02105 -0.02054 1.86836 A21 1.96562 -0.00003 0.00000 0.01093 0.00942 1.97504 A22 1.85407 -0.00031 0.00000 0.00903 0.00889 1.86295 A23 1.91788 -0.00121 0.00000 0.00542 0.00510 1.92299 A24 1.91214 0.00136 0.00000 -0.01159 -0.01054 1.90160 A25 1.98906 -0.00001 0.00000 -0.00282 -0.00383 1.98524 A26 1.90883 0.00101 0.00000 0.00382 0.00426 1.91308 A27 1.87215 -0.00030 0.00000 0.01217 0.01234 1.88450 A28 1.92164 -0.00174 0.00000 -0.00382 -0.00424 1.91740 A29 1.90438 0.00125 0.00000 -0.00030 0.00072 1.90510 A30 1.86300 -0.00017 0.00000 -0.00919 -0.00938 1.85362 A31 1.88695 -0.00296 0.00000 0.00030 -0.00012 1.88683 A32 1.85906 0.00227 0.00000 0.02982 0.02563 1.88469 A33 1.56259 0.00031 0.00000 -0.00467 -0.00309 1.55950 A34 1.69386 -0.00273 0.00000 0.04029 0.04228 1.73614 A35 2.18374 -0.00127 0.00000 0.00139 0.00073 2.18447 A36 1.86475 0.00354 0.00000 0.00180 0.00095 1.86569 A37 2.14909 -0.00241 0.00000 -0.03154 -0.03206 2.11703 A38 1.86035 0.00224 0.00000 0.00563 0.00226 1.86261 A39 1.53000 0.00088 0.00000 -0.00562 -0.00410 1.52590 A40 1.84501 -0.00386 0.00000 -0.04589 -0.04449 1.80052 A41 2.18816 -0.00154 0.00000 0.01005 0.00966 2.19783 A42 1.84488 0.00359 0.00000 0.01692 0.01760 1.86248 A43 2.11041 -0.00205 0.00000 -0.00350 -0.00471 2.10570 A44 1.91055 -0.00207 0.00000 -0.00625 -0.00668 1.90387 A45 2.01587 0.00267 0.00000 0.01035 0.01049 2.02637 A46 2.35673 -0.00060 0.00000 -0.00398 -0.00381 2.35291 A47 1.91613 -0.00209 0.00000 -0.01034 -0.01100 1.90513 A48 2.01899 0.00300 0.00000 0.00380 0.00410 2.02308 A49 2.34801 -0.00091 0.00000 0.00666 0.00696 2.35497 D1 -3.01430 0.00089 0.00000 0.06063 0.06103 -2.95326 D2 0.55788 0.00138 0.00000 0.00816 0.00839 0.56627 D3 -1.20217 0.00084 0.00000 0.05589 0.05786 -1.14431 D4 -0.05451 0.00048 0.00000 0.07066 0.07038 0.01587 D5 -2.76552 0.00096 0.00000 0.01819 0.01774 -2.74778 D6 1.75762 0.00043 0.00000 0.06592 0.06721 1.82483 D7 0.00256 -0.00025 0.00000 -0.02187 -0.02189 -0.01933 D8 2.97325 -0.00046 0.00000 -0.01995 -0.02060 2.95265 D9 -2.95944 0.00017 0.00000 -0.03113 -0.03053 -2.98998 D10 0.01124 -0.00004 0.00000 -0.02921 -0.02924 -0.01800 D11 -0.51660 -0.00163 0.00000 0.04808 0.04758 -0.46901 D12 -2.67566 -0.00012 0.00000 0.05217 0.05262 -2.62304 D13 1.59333 -0.00027 0.00000 0.05450 0.05480 1.64813 D14 3.03283 -0.00114 0.00000 0.00427 0.00308 3.03591 D15 0.87377 0.00037 0.00000 0.00836 0.00812 0.88189 D16 -1.14043 0.00022 0.00000 0.01069 0.01029 -1.13013 D17 1.24046 -0.00323 0.00000 0.03091 0.02905 1.26952 D18 -0.91860 -0.00171 0.00000 0.03499 0.03409 -0.88451 D19 -2.93280 -0.00187 0.00000 0.03733 0.03627 -2.89653 D20 1.19724 0.00118 0.00000 -0.12736 -0.12669 1.07055 D21 -2.88114 0.00023 0.00000 -0.11770 -0.11749 -2.99863 D22 -0.76032 -0.00213 0.00000 -0.12879 -0.12822 -0.88854 D23 -2.95947 0.00053 0.00000 -0.12930 -0.12908 -3.08855 D24 -0.75467 -0.00042 0.00000 -0.11965 -0.11988 -0.87455 D25 1.36615 -0.00278 0.00000 -0.13074 -0.13060 1.23555 D26 -0.93358 0.00084 0.00000 -0.11540 -0.11449 -1.04808 D27 1.27122 -0.00011 0.00000 -0.10574 -0.10529 1.16593 D28 -2.89115 -0.00247 0.00000 -0.11683 -0.11602 -3.00716 D29 2.94248 -0.00079 0.00000 0.02785 0.02732 2.96980 D30 -0.02761 -0.00033 0.00000 0.02645 0.02656 -0.00105 D31 -0.58792 -0.00117 0.00000 -0.01240 -0.01233 -0.60025 D32 2.72517 -0.00070 0.00000 -0.01381 -0.01309 2.71208 D33 1.09099 0.00038 0.00000 0.06165 0.05953 1.15052 D34 -1.87910 0.00084 0.00000 0.06025 0.05877 -1.82033 D35 2.72667 0.00011 0.00000 0.08707 0.08623 2.81291 D36 -1.53694 -0.00017 0.00000 0.08955 0.08888 -1.44806 D37 0.57957 0.00123 0.00000 0.06748 0.06759 0.64716 D38 -0.79656 0.00028 0.00000 0.05200 0.05203 -0.74453 D39 1.22301 0.00001 0.00000 0.05448 0.05468 1.27769 D40 -2.94366 0.00141 0.00000 0.03241 0.03339 -2.91027 D41 0.96109 0.00271 0.00000 0.06919 0.07045 1.03154 D42 2.98067 0.00243 0.00000 0.07167 0.07310 3.05376 D43 -1.18600 0.00383 0.00000 0.04960 0.05180 -1.13420 D44 -0.80922 -0.00177 0.00000 -0.12231 -0.12285 -0.93208 D45 -3.02055 -0.00100 0.00000 -0.12838 -0.12811 3.13452 D46 1.10975 0.00158 0.00000 -0.09873 -0.09851 1.01124 D47 -2.92697 -0.00232 0.00000 -0.12642 -0.12727 -3.05424 D48 1.14489 -0.00155 0.00000 -0.13249 -0.13253 1.01236 D49 -1.00799 0.00103 0.00000 -0.10284 -0.10293 -1.11092 D50 1.30983 -0.00187 0.00000 -0.13540 -0.13629 1.17354 D51 -0.90150 -0.00110 0.00000 -0.14147 -0.14155 -1.04305 D52 -3.05438 0.00148 0.00000 -0.11182 -0.11194 3.11686 D53 -0.03720 -0.00036 0.00000 -0.07973 -0.07991 -0.11711 D54 2.11492 -0.00039 0.00000 -0.07971 -0.08036 2.03456 D55 -2.12906 -0.00086 0.00000 -0.09319 -0.09367 -2.22272 D56 -2.18640 -0.00026 0.00000 -0.09993 -0.09947 -2.28587 D57 -0.03427 -0.00029 0.00000 -0.09991 -0.09992 -0.13420 D58 2.00493 -0.00076 0.00000 -0.11339 -0.11323 1.89170 D59 2.06602 0.00002 0.00000 -0.10725 -0.10700 1.95902 D60 -2.06505 -0.00001 0.00000 -0.10723 -0.10745 -2.17250 D61 -0.02584 -0.00048 0.00000 -0.12071 -0.12075 -0.14659 D62 -0.02811 -0.00038 0.00000 0.05345 0.05419 0.02608 D63 3.10633 -0.00066 0.00000 0.06709 0.06850 -3.10835 D64 -0.00405 0.00074 0.00000 -0.03244 -0.03347 -0.03753 D65 -3.13595 0.00089 0.00000 -0.04377 -0.04501 3.10223 D66 -0.21137 0.00112 0.00000 0.13036 0.13125 -0.08012 D67 -1.94216 -0.00110 0.00000 0.12913 0.13078 -1.81138 D68 1.74628 -0.00071 0.00000 0.08842 0.08965 1.83594 D69 1.55884 0.00272 0.00000 0.14808 0.14766 1.70649 D70 -0.17196 0.00050 0.00000 0.14686 0.14719 -0.02477 D71 -2.76670 0.00089 0.00000 0.10615 0.10606 -2.66064 D72 -2.00761 0.00197 0.00000 0.07369 0.07346 -1.93415 D73 2.54478 -0.00025 0.00000 0.07246 0.07300 2.61778 D74 -0.04996 0.00014 0.00000 0.03175 0.03187 -0.01809 D75 -1.86413 -0.00211 0.00000 -0.10093 -0.09831 -1.96244 D76 1.28660 -0.00177 0.00000 -0.11843 -0.11651 1.17009 D77 0.05012 0.00017 0.00000 -0.05380 -0.05430 -0.00418 D78 -3.08234 0.00052 0.00000 -0.07130 -0.07250 3.12835 D79 2.77734 -0.00026 0.00000 -0.11664 -0.11555 2.66179 D80 -0.35512 0.00008 0.00000 -0.13414 -0.13374 -0.48887 D81 2.00336 0.00184 0.00000 -0.00662 -0.00938 1.99398 D82 -1.15050 0.00167 0.00000 0.00765 0.00522 -1.14527 D83 0.03497 -0.00055 0.00000 -0.00068 -0.00017 0.03480 D84 -3.11889 -0.00072 0.00000 0.01359 0.01443 -3.10445 D85 -2.58966 -0.00027 0.00000 -0.04394 -0.04366 -2.63332 D86 0.53967 -0.00044 0.00000 -0.02967 -0.02906 0.51061 Item Value Threshold Converged? Maximum Force 0.018583 0.000450 NO RMS Force 0.002786 0.000300 NO Maximum Displacement 0.348621 0.001800 NO RMS Displacement 0.079903 0.001200 NO Predicted change in Energy=-3.504946D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.161433 -2.464191 0.079451 2 6 0 -0.809939 -2.600007 0.370983 3 6 0 -1.839044 -0.094130 0.197010 4 6 0 -2.690980 -1.169651 -0.022493 5 1 0 -2.764749 -3.333038 -0.225694 6 1 0 -3.704431 -1.015069 -0.423336 7 1 0 -2.182308 0.928211 -0.034352 8 1 0 -0.323447 -3.585451 0.283764 9 6 0 -0.747932 -0.218637 1.205753 10 1 0 0.038139 0.562243 1.032347 11 1 0 -1.203321 -0.002498 2.213292 12 6 0 -0.115132 -1.603417 1.235764 13 1 0 0.966180 -1.535392 0.938802 14 1 0 -0.126937 -1.992053 2.292071 15 8 0 -1.680556 -1.573827 -3.198355 16 6 0 -0.551470 -0.379574 -1.505122 17 6 0 -0.073507 -1.715116 -1.473800 18 1 0 0.021270 0.501020 -1.203936 19 1 0 0.926782 -2.031018 -1.168214 20 6 0 -1.564662 -0.308031 -2.593521 21 8 0 -2.284115 0.569567 -3.042608 22 6 0 -0.816028 -2.460407 -2.527341 23 8 0 -0.835573 -3.618198 -2.912488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389234 0.000000 3 C 2.394774 2.714542 0.000000 4 C 1.402372 2.395632 1.389504 0.000000 5 H 1.100908 2.171321 3.395015 2.174160 0.000000 6 H 2.175682 3.394268 2.170858 1.100751 2.508993 7 H 3.394374 3.807363 1.102968 2.158683 4.305123 8 H 2.162674 1.102444 3.807083 3.396335 2.506634 9 C 2.882544 2.524205 1.491171 2.487661 3.976944 10 H 3.860756 3.340130 2.156950 3.400036 4.961055 11 H 3.395761 3.208723 2.116113 2.928158 4.413525 12 C 2.503066 1.491239 2.515717 2.899372 3.485386 13 H 3.373887 2.147189 3.239873 3.799036 4.302024 14 H 3.042659 2.127599 3.304951 3.550756 3.885284 15 O 3.430452 3.814603 3.707172 3.357144 3.620360 16 C 3.073838 2.918373 2.153271 2.720279 3.906212 17 C 2.707976 2.174532 2.921698 3.042201 3.379086 18 H 3.899199 3.575982 2.403668 3.397536 4.839304 19 H 3.358775 2.389367 3.642137 3.891379 4.026288 20 C 3.485677 3.822440 2.812135 2.936183 4.024610 21 O 4.354996 4.885898 3.336721 3.508777 4.836976 22 C 2.933512 2.901690 3.750722 3.384636 3.139518 23 O 3.470062 3.437812 4.805724 4.217818 3.319924 6 7 8 9 10 6 H 0.000000 7 H 2.498900 0.000000 8 H 4.305567 4.891800 0.000000 9 C 3.468303 2.215978 3.516488 0.000000 10 H 4.314367 2.490415 4.230188 1.121495 0.000000 11 H 3.772619 2.622315 4.163509 1.126601 1.804103 12 C 3.997729 3.506501 2.208655 1.522811 2.180586 13 H 4.892930 4.114529 2.508975 2.177909 2.295667 14 H 4.596346 4.262011 2.571153 2.170420 2.852820 15 O 3.479801 4.064833 4.244235 4.701330 5.041385 16 C 3.393417 2.555992 3.678282 2.722745 2.770092 17 C 3.844106 3.675082 2.578693 3.142340 3.388156 18 H 4.097403 2.531042 4.362491 2.629863 2.237184 19 H 4.799492 4.439495 2.467300 3.424195 3.515275 20 C 3.128613 2.908458 4.534410 3.887098 4.058728 21 O 3.374753 3.031270 5.672138 4.585815 4.690222 22 C 3.854700 4.423171 3.067682 4.355016 4.747357 23 O 4.604618 5.546818 3.237186 5.340844 5.813879 11 12 13 14 15 11 H 0.000000 12 C 2.168562 0.000000 13 H 2.946324 1.123409 0.000000 14 H 2.263435 1.125594 1.798549 0.000000 15 O 5.655330 4.702430 4.911493 5.721313 0.000000 16 C 3.793903 3.033256 3.100314 4.147167 2.359686 17 C 4.219501 2.712185 2.633230 3.776418 2.361495 18 H 3.664778 3.224809 3.103410 4.296445 3.343489 19 H 4.481831 2.654719 2.164882 3.617376 3.335972 20 C 4.830049 4.294484 4.515405 5.363953 1.407657 21 O 5.396282 5.266006 5.553999 6.298739 2.232192 22 C 5.353962 3.922581 4.005754 4.890903 1.408436 23 O 6.283482 4.667588 4.734642 5.498541 2.230508 16 17 18 19 20 16 C 0.000000 17 C 1.418838 0.000000 18 H 1.092790 2.234518 0.000000 19 H 2.241875 1.092591 2.689321 0.000000 20 C 1.488721 2.336066 2.258472 3.347757 0.000000 21 O 2.503356 3.545098 2.949613 4.537208 1.220439 22 C 2.333407 1.488874 3.350003 2.251441 2.279815 23 O 3.542609 2.504454 4.541067 2.944067 3.404485 21 22 23 21 O 0.000000 22 C 3.406101 0.000000 23 O 4.433123 1.220328 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 0.909318 -0.785245 1.409513 2 6 0 1.362089 -1.371948 0.234460 3 6 0 1.268366 1.337990 0.361706 4 6 0 0.849251 0.614469 1.471473 5 1 0 0.455551 -1.393124 2.207371 6 1 0 0.334188 1.110908 2.308080 7 1 0 1.081688 2.424160 0.317825 8 1 0 1.255876 -2.458965 0.084478 9 6 0 2.396610 0.821601 -0.465337 10 1 0 2.394036 1.303757 -1.477894 11 1 0 3.350797 1.138863 0.042700 12 6 0 2.391440 -0.694732 -0.605545 13 1 0 2.244913 -0.977882 -1.682766 14 1 0 3.400411 -1.096434 -0.309613 15 8 0 -2.190397 0.016518 0.177869 16 6 0 -0.269276 0.705423 -1.006539 17 6 0 -0.289175 -0.713231 -1.017741 18 1 0 0.177588 1.334655 -1.780212 19 1 0 0.116403 -1.353860 -1.804415 20 6 0 -1.470530 1.149017 -0.247261 21 8 0 -1.933623 2.231466 0.074172 22 6 0 -1.489914 -1.130711 -0.242706 23 8 0 -1.971047 -2.201468 0.090747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2569845 0.8502400 0.6470180 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.9957082457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999572 0.028381 -0.000887 0.007011 Ang= 3.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.508823024234E-01 A.U. after 16 cycles NFock= 15 Conv=0.33D-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 -0.004094612 0.004613024 -0.001560625 2 6 0.002275245 0.000242998 0.000022284 3 6 0.001345032 0.003979637 0.001097739 4 6 -0.000381769 -0.007487099 -0.000960687 5 1 0.000281311 0.000107446 0.000137382 6 1 0.000089522 -0.000211862 0.000229849 7 1 0.000932377 0.000189080 -0.000153101 8 1 -0.000006564 0.000001475 -0.000141477 9 6 -0.000973336 -0.001102328 0.000172318 10 1 0.000046321 -0.000167441 -0.000126362 11 1 0.000520263 0.000448668 0.000060820 12 6 0.001042512 -0.000105330 0.000321213 13 1 0.000089160 0.000173617 0.000634095 14 1 -0.000611924 -0.000133612 -0.000061722 15 8 -0.001181099 -0.000355197 0.000530972 16 6 0.003738259 -0.010177057 -0.000384823 17 6 -0.003993580 0.009595400 -0.000708775 18 1 -0.000841619 0.000493343 -0.000414989 19 1 -0.000095359 -0.000266498 -0.000436244 20 6 0.000216664 -0.000017094 0.001574208 21 8 0.000357626 0.000944166 -0.000558409 22 6 0.000251429 -0.000138835 0.001107312 23 8 0.000994141 -0.000626500 -0.000380979 ------------------------------------------------------------------- Cartesian Forces: Max 0.010177057 RMS 0.002295921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007966712 RMS 0.000952879 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 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 --- -0.06157 -0.00403 0.00439 0.00690 0.00934 Eigenvalues --- 0.01135 0.01286 0.01550 0.01809 0.02158 Eigenvalues --- 0.02506 0.03078 0.03254 0.03311 0.03517 Eigenvalues --- 0.03595 0.03609 0.03737 0.03781 0.04021 Eigenvalues --- 0.04232 0.04453 0.04665 0.05150 0.05684 Eigenvalues --- 0.05838 0.06548 0.06777 0.07217 0.07512 Eigenvalues --- 0.08678 0.09838 0.10225 0.10466 0.10856 Eigenvalues --- 0.11759 0.14087 0.15308 0.17178 0.22644 Eigenvalues --- 0.26506 0.28720 0.29332 0.30692 0.31640 Eigenvalues --- 0.31940 0.32018 0.32281 0.32332 0.32378 Eigenvalues --- 0.32714 0.33293 0.33939 0.34901 0.35448 Eigenvalues --- 0.37537 0.39813 0.41744 0.46016 0.49571 Eigenvalues --- 0.57271 1.10519 1.11627 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D69 D32 1 0.60657 0.52329 -0.15664 -0.14594 0.14220 A33 D79 D80 D5 D67 1 -0.14025 0.13873 0.12484 -0.12129 0.11353 RFO step: Lambda0=2.252076484D-06 Lambda=-4.03505194D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07824824 RMS(Int)= 0.00260969 Iteration 2 RMS(Cart)= 0.00356883 RMS(Int)= 0.00071423 Iteration 3 RMS(Cart)= 0.00000574 RMS(Int)= 0.00071422 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62527 0.00224 0.00000 -0.00219 -0.00187 2.62340 R2 2.65010 -0.00498 0.00000 0.00258 0.00317 2.65327 R3 2.08041 -0.00028 0.00000 -0.00083 -0.00083 2.07958 R4 2.08332 0.00001 0.00000 -0.00066 -0.00066 2.08266 R5 2.81803 0.00002 0.00000 -0.00004 -0.00018 2.81786 R6 4.10927 -0.00006 0.00000 -0.00465 -0.00478 4.10449 R7 2.62578 0.00378 0.00000 -0.00682 -0.00659 2.61919 R8 2.08431 -0.00008 0.00000 0.00023 0.00023 2.08454 R9 2.81791 -0.00015 0.00000 0.00004 0.00009 2.81799 R10 4.06909 0.00008 0.00000 -0.00442 -0.00457 4.06452 R11 2.08012 -0.00020 0.00000 -0.00019 -0.00019 2.07992 R12 2.11932 -0.00006 0.00000 0.00126 0.00126 2.12058 R13 2.12897 -0.00007 0.00000 -0.00011 -0.00011 2.12885 R14 2.87770 -0.00084 0.00000 0.00203 0.00192 2.87961 R15 2.12294 -0.00007 0.00000 -0.00173 -0.00173 2.12121 R16 2.12706 -0.00001 0.00000 0.00190 0.00190 2.12897 R17 2.66009 -0.00001 0.00000 -0.00152 -0.00118 2.65890 R18 2.66156 -0.00011 0.00000 0.00046 0.00067 2.66223 R19 2.68122 -0.00797 0.00000 0.00215 0.00133 2.68255 R20 2.06507 -0.00016 0.00000 0.00160 0.00160 2.06667 R21 2.81327 -0.00072 0.00000 0.00168 0.00168 2.81496 R22 2.06470 -0.00013 0.00000 -0.00094 -0.00094 2.06376 R23 2.81356 -0.00060 0.00000 -0.00168 -0.00187 2.81169 R24 2.30629 0.00067 0.00000 -0.00064 -0.00064 2.30565 R25 2.30609 0.00070 0.00000 -0.00023 -0.00023 2.30585 A1 2.06332 0.00016 0.00000 0.00110 0.00040 2.06372 A2 2.11080 -0.00024 0.00000 0.00033 0.00068 2.11148 A3 2.09606 0.00008 0.00000 -0.00182 -0.00154 2.09452 A4 2.09449 -0.00009 0.00000 0.00215 0.00236 2.09685 A5 2.10555 0.00054 0.00000 -0.01659 -0.01710 2.08845 A6 1.68268 -0.00115 0.00000 0.01524 0.01482 1.69750 A7 2.02377 -0.00046 0.00000 0.01302 0.01347 2.03724 A8 1.71852 0.00033 0.00000 -0.01846 -0.01755 1.70097 A9 1.63306 0.00089 0.00000 0.00620 0.00551 1.63858 A10 2.08690 0.00045 0.00000 -0.00437 -0.00427 2.08263 A11 2.08388 0.00010 0.00000 0.00960 0.00900 2.09288 A12 1.71039 -0.00139 0.00000 -0.02232 -0.02273 1.68766 A13 2.03422 -0.00042 0.00000 0.00336 0.00370 2.03792 A14 1.71444 0.00025 0.00000 -0.00153 -0.00070 1.71374 A15 1.65704 0.00085 0.00000 0.00407 0.00343 1.66047 A16 2.06180 -0.00034 0.00000 0.00555 0.00476 2.06656 A17 2.09875 -0.00005 0.00000 -0.00274 -0.00241 2.09634 A18 2.10985 0.00037 0.00000 -0.00379 -0.00341 2.10644 A19 1.92851 0.00022 0.00000 -0.00470 -0.00379 1.92472 A20 1.86836 0.00003 0.00000 0.00269 0.00321 1.87157 A21 1.97504 -0.00009 0.00000 0.00958 0.00722 1.98226 A22 1.86295 -0.00015 0.00000 -0.00520 -0.00556 1.85739 A23 1.92299 -0.00050 0.00000 -0.00227 -0.00193 1.92106 A24 1.90160 0.00052 0.00000 -0.00078 0.00025 1.90186 A25 1.98524 -0.00056 0.00000 0.00230 -0.00031 1.98493 A26 1.91308 0.00047 0.00000 0.00593 0.00659 1.91967 A27 1.88450 0.00000 0.00000 -0.00988 -0.00901 1.87548 A28 1.91740 -0.00029 0.00000 0.00630 0.00685 1.92425 A29 1.90510 0.00047 0.00000 -0.00629 -0.00538 1.89972 A30 1.85362 -0.00006 0.00000 0.00119 0.00084 1.85446 A31 1.88683 -0.00163 0.00000 0.00100 0.00086 1.88768 A32 1.88469 0.00083 0.00000 -0.00696 -0.00997 1.87472 A33 1.55950 0.00002 0.00000 -0.02101 -0.01980 1.53971 A34 1.73614 -0.00125 0.00000 0.04243 0.04401 1.78015 A35 2.18447 -0.00017 0.00000 0.01188 0.01196 2.19643 A36 1.86569 0.00093 0.00000 0.00020 0.00025 1.86594 A37 2.11703 -0.00065 0.00000 -0.01797 -0.01793 2.09910 A38 1.86261 0.00056 0.00000 0.01789 0.01482 1.87743 A39 1.52590 0.00033 0.00000 0.01525 0.01640 1.54230 A40 1.80052 -0.00129 0.00000 -0.05875 -0.05741 1.74311 A41 2.19783 -0.00042 0.00000 0.00353 0.00334 2.20117 A42 1.86248 0.00119 0.00000 -0.00054 -0.00028 1.86220 A43 2.10570 -0.00070 0.00000 0.00775 0.00760 2.11331 A44 1.90387 -0.00014 0.00000 -0.00045 -0.00084 1.90304 A45 2.02637 0.00050 0.00000 0.00058 0.00064 2.02700 A46 2.35291 -0.00036 0.00000 0.00006 0.00009 2.35301 A47 1.90513 -0.00033 0.00000 0.00140 0.00078 1.90591 A48 2.02308 0.00083 0.00000 -0.00215 -0.00187 2.02122 A49 2.35497 -0.00050 0.00000 0.00077 0.00104 2.35601 D1 -2.95326 0.00022 0.00000 0.02099 0.02141 -2.93186 D2 0.56627 0.00033 0.00000 0.02257 0.02239 0.58866 D3 -1.14431 -0.00012 0.00000 0.00918 0.01048 -1.13383 D4 0.01587 0.00018 0.00000 0.01824 0.01825 0.03413 D5 -2.74778 0.00029 0.00000 0.01982 0.01924 -2.72854 D6 1.82483 -0.00017 0.00000 0.00642 0.00732 1.83215 D7 -0.01933 0.00010 0.00000 0.01739 0.01734 -0.00199 D8 2.95265 -0.00003 0.00000 0.01054 0.01020 2.96284 D9 -2.98998 0.00018 0.00000 0.01990 0.02024 -2.96974 D10 -0.01800 0.00005 0.00000 0.01305 0.01310 -0.00490 D11 -0.46901 -0.00032 0.00000 -0.09872 -0.09857 -0.56759 D12 -2.62304 0.00009 0.00000 -0.11312 -0.11243 -2.73546 D13 1.64813 -0.00008 0.00000 -0.11225 -0.11192 1.53621 D14 3.03591 -0.00029 0.00000 -0.09526 -0.09560 2.94031 D15 0.88189 0.00013 0.00000 -0.10967 -0.10945 0.77243 D16 -1.13013 -0.00004 0.00000 -0.10880 -0.10895 -1.23908 D17 1.26952 -0.00104 0.00000 -0.07976 -0.08083 1.18868 D18 -0.88451 -0.00062 0.00000 -0.09416 -0.09468 -0.97919 D19 -2.89653 -0.00080 0.00000 -0.09330 -0.09418 -2.99071 D20 1.07055 0.00055 0.00000 -0.10856 -0.10885 0.96169 D21 -2.99863 0.00032 0.00000 -0.09659 -0.09662 -3.09526 D22 -0.88854 -0.00043 0.00000 -0.09000 -0.08989 -0.97843 D23 -3.08855 0.00026 0.00000 -0.10675 -0.10687 3.08776 D24 -0.87455 0.00003 0.00000 -0.09478 -0.09464 -0.96919 D25 1.23555 -0.00073 0.00000 -0.08819 -0.08791 1.14764 D26 -1.04808 0.00002 0.00000 -0.09491 -0.09463 -1.14271 D27 1.16593 -0.00021 0.00000 -0.08294 -0.08240 1.08353 D28 -3.00716 -0.00097 0.00000 -0.07635 -0.07566 -3.08283 D29 2.96980 -0.00051 0.00000 -0.00465 -0.00479 2.96501 D30 -0.00105 -0.00033 0.00000 0.00213 0.00228 0.00124 D31 -0.60025 -0.00025 0.00000 0.01851 0.01868 -0.58157 D32 2.71208 -0.00007 0.00000 0.02529 0.02576 2.73784 D33 1.15052 -0.00007 0.00000 0.01229 0.01113 1.16165 D34 -1.82033 0.00011 0.00000 0.01907 0.01821 -1.80212 D35 2.81291 -0.00043 0.00000 -0.09540 -0.09586 2.71704 D36 -1.44806 -0.00048 0.00000 -0.10251 -0.10264 -1.55069 D37 0.64716 0.00013 0.00000 -0.09590 -0.09574 0.55142 D38 -0.74453 0.00002 0.00000 -0.07484 -0.07493 -0.81946 D39 1.27769 -0.00003 0.00000 -0.08196 -0.08171 1.19598 D40 -2.91027 0.00058 0.00000 -0.07535 -0.07481 -2.98508 D41 1.03154 0.00067 0.00000 -0.07378 -0.07319 0.95835 D42 3.05376 0.00062 0.00000 -0.08090 -0.07996 2.97380 D43 -1.13420 0.00123 0.00000 -0.07429 -0.07307 -1.20727 D44 -0.93208 -0.00032 0.00000 -0.10771 -0.10715 -1.03923 D45 3.13452 -0.00033 0.00000 -0.11052 -0.11023 3.02430 D46 1.01124 0.00044 0.00000 -0.09206 -0.09172 0.91952 D47 -3.05424 -0.00049 0.00000 -0.09705 -0.09693 3.13202 D48 1.01236 -0.00051 0.00000 -0.09987 -0.10000 0.91235 D49 -1.11092 0.00026 0.00000 -0.08140 -0.08150 -1.19242 D50 1.17354 -0.00028 0.00000 -0.10108 -0.10132 1.07223 D51 -1.04305 -0.00030 0.00000 -0.10389 -0.10439 -1.14744 D52 3.11686 0.00047 0.00000 -0.08543 -0.08589 3.03097 D53 -0.11711 0.00006 0.00000 0.12689 0.12713 0.01001 D54 2.03456 0.00005 0.00000 0.14112 0.14085 2.17541 D55 -2.22272 0.00009 0.00000 0.14250 0.14262 -2.08010 D56 -2.28587 0.00023 0.00000 0.12774 0.12828 -2.15759 D57 -0.13420 0.00022 0.00000 0.14197 0.14201 0.00781 D58 1.89170 0.00026 0.00000 0.14335 0.14378 2.03548 D59 1.95902 0.00040 0.00000 0.13577 0.13593 2.09495 D60 -2.17250 0.00039 0.00000 0.15000 0.14966 -2.02283 D61 -0.14659 0.00042 0.00000 0.15139 0.15143 0.00484 D62 0.02608 -0.00046 0.00000 -0.02803 -0.02744 -0.00135 D63 -3.10835 -0.00062 0.00000 -0.05070 -0.04985 3.12499 D64 -0.03753 0.00050 0.00000 0.03951 0.03899 0.00146 D65 3.10223 0.00063 0.00000 0.05042 0.04965 -3.13131 D66 -0.08012 0.00005 0.00000 0.12222 0.12256 0.04244 D67 -1.81138 -0.00065 0.00000 0.08682 0.08776 -1.72362 D68 1.83594 -0.00066 0.00000 0.06335 0.06394 1.89988 D69 1.70649 0.00065 0.00000 0.09482 0.09423 1.80073 D70 -0.02477 -0.00005 0.00000 0.05943 0.05944 0.03467 D71 -2.66064 -0.00006 0.00000 0.03596 0.03562 -2.62502 D72 -1.93415 0.00072 0.00000 0.07710 0.07688 -1.85727 D73 2.61778 0.00002 0.00000 0.04171 0.04208 2.65985 D74 -0.01809 0.00001 0.00000 0.01823 0.01827 0.00017 D75 -1.96244 -0.00043 0.00000 -0.00402 -0.00216 -1.96460 D76 1.17009 -0.00022 0.00000 0.02468 0.02620 1.19629 D77 -0.00418 0.00026 0.00000 0.00527 0.00490 0.00072 D78 3.12835 0.00046 0.00000 0.03398 0.03326 -3.12158 D79 2.66179 0.00047 0.00000 -0.00154 -0.00132 2.66046 D80 -0.48887 0.00067 0.00000 0.02716 0.02704 -0.46183 D81 1.99398 0.00025 0.00000 -0.04117 -0.04295 1.95103 D82 -1.14527 0.00008 0.00000 -0.05503 -0.05652 -1.20179 D83 0.03480 -0.00027 0.00000 -0.03613 -0.03581 -0.00101 D84 -3.10445 -0.00044 0.00000 -0.04999 -0.04938 3.12935 D85 -2.63332 -0.00034 0.00000 -0.05681 -0.05683 -2.69015 D86 0.51061 -0.00051 0.00000 -0.07067 -0.07040 0.44021 Item Value Threshold Converged? Maximum Force 0.007967 0.000450 NO RMS Force 0.000953 0.000300 NO Maximum Displacement 0.329591 0.001800 NO RMS Displacement 0.078114 0.001200 NO Predicted change in Energy=-1.613083D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.178227 -2.434914 0.051088 2 6 0 -0.829382 -2.605164 0.331901 3 6 0 -1.817459 -0.072579 0.232979 4 6 0 -2.686150 -1.126986 -0.000778 5 1 0 -2.797538 -3.279602 -0.286525 6 1 0 -3.701876 -0.943839 -0.383120 7 1 0 -2.153566 0.958851 0.032985 8 1 0 -0.353998 -3.588957 0.187760 9 6 0 -0.690582 -0.236877 1.195728 10 1 0 0.134833 0.484247 0.955062 11 1 0 -1.077228 0.050019 2.214202 12 6 0 -0.142726 -1.657532 1.256028 13 1 0 0.961476 -1.657036 1.054211 14 1 0 -0.271731 -2.053190 2.302949 15 8 0 -1.686466 -1.658672 -3.165368 16 6 0 -0.610048 -0.347806 -1.525594 17 6 0 -0.053738 -1.652108 -1.459091 18 1 0 -0.092934 0.582586 -1.274584 19 1 0 0.953003 -1.906053 -1.120483 20 6 0 -1.636015 -0.368874 -2.605358 21 8 0 -2.389499 0.458239 -3.091962 22 6 0 -0.742181 -2.463978 -2.498660 23 8 0 -0.661161 -3.618437 -2.885393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388244 0.000000 3 C 2.396636 2.720306 0.000000 4 C 1.404049 2.396513 1.386016 0.000000 5 H 1.100467 2.170474 3.393440 2.174354 0.000000 6 H 2.175626 3.394477 2.165571 1.100648 2.506581 7 H 3.393903 3.813793 1.103093 2.153021 4.298985 8 H 2.162939 1.102096 3.809026 3.396437 2.508294 9 C 2.890442 2.524727 1.491218 2.491227 3.986793 10 H 3.832612 3.295831 2.154740 3.386391 4.930203 11 H 3.473637 3.264121 2.118541 2.979951 4.505495 12 C 2.489873 1.491145 2.522585 2.886182 3.472551 13 H 3.386604 2.151244 3.302636 3.833945 4.308188 14 H 2.975116 2.121480 3.255283 3.463297 3.819576 15 O 3.345141 3.723080 3.752547 3.361054 3.485631 16 C 3.049776 2.931562 2.150854 2.691168 3.862102 17 C 2.721559 2.172002 2.910107 3.054836 3.398837 18 H 3.900148 3.644845 2.382430 3.357079 4.817431 19 H 3.384800 2.403138 3.587331 3.886402 4.080280 20 C 3.408698 3.778774 2.859522 2.908840 3.898520 21 O 4.277118 4.851932 3.415294 3.486597 4.691314 22 C 2.926480 2.835421 3.786405 3.435983 3.127823 23 O 3.510717 3.377277 4.861520 4.316122 3.381276 6 7 8 9 10 6 H 0.000000 7 H 2.488098 0.000000 8 H 4.304747 4.893359 0.000000 9 C 3.472815 2.218571 3.516494 0.000000 10 H 4.307028 2.512418 4.173572 1.122163 0.000000 11 H 3.823952 2.596572 4.227490 1.126541 1.800854 12 C 3.982927 3.519200 2.217258 1.523825 2.180559 13 H 4.931676 4.193955 2.492695 2.183157 2.297447 14 H 4.495722 4.215024 2.615218 2.168034 2.901841 15 O 3.509098 4.159215 4.092058 4.693873 4.988705 16 C 3.349612 2.553227 3.675079 2.724772 2.720444 17 C 3.868885 3.667789 2.560012 3.075144 3.229196 18 H 4.018599 2.469314 4.428134 2.670420 2.243406 19 H 4.810141 4.380517 2.500384 3.294291 3.269683 20 C 3.088156 2.998594 4.451293 3.919122 4.066978 21 O 3.320539 3.173574 5.592820 4.664096 4.769836 22 C 3.942858 4.485197 2.938217 4.314064 4.624866 23 O 4.760335 5.629899 3.088607 5.300128 5.675802 11 12 13 14 15 11 H 0.000000 12 C 2.169590 0.000000 13 H 2.901022 1.122494 0.000000 14 H 2.253928 1.126601 1.799190 0.000000 15 O 5.677197 4.683148 4.981611 5.662120 0.000000 16 C 3.789802 3.109854 3.292289 4.204822 2.359217 17 C 4.175865 2.716583 2.710603 3.789635 2.361615 18 H 3.663890 3.380030 3.398672 4.447249 3.337311 19 H 4.366713 2.628724 2.188921 3.638888 3.348066 20 C 4.869894 4.335995 4.668915 5.365600 1.407031 21 O 5.481248 5.331932 5.735345 6.316429 2.231806 22 C 5.351963 3.886822 4.022002 4.842057 1.408790 23 O 6.295757 4.611431 4.690472 5.433281 2.229420 16 17 18 19 20 16 C 0.000000 17 C 1.419544 0.000000 18 H 1.093637 2.242640 0.000000 19 H 2.243964 1.092094 2.703896 0.000000 20 C 1.489611 2.337567 2.248852 3.357199 0.000000 21 O 2.503930 3.546211 2.931303 4.544109 1.220098 22 C 2.332916 1.487882 3.346854 2.254840 2.280303 23 O 3.542413 2.503947 4.534995 2.941546 3.404176 21 22 23 21 O 0.000000 22 C 3.406613 0.000000 23 O 4.432731 1.220206 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 0.869674 -0.661668 1.455073 2 6 0 1.306471 -1.350892 0.331952 3 6 0 1.319002 1.368520 0.263308 4 6 0 0.875684 0.741861 1.417347 5 1 0 0.376116 -1.187770 2.286123 6 1 0 0.383288 1.317809 2.215631 7 1 0 1.175114 2.456285 0.149833 8 1 0 1.133340 -2.435941 0.246462 9 6 0 2.400507 0.745465 -0.552707 10 1 0 2.338507 1.099344 -1.615803 11 1 0 3.382421 1.121765 -0.148556 12 6 0 2.397391 -0.777689 -0.507600 13 1 0 2.342078 -1.197080 -1.547333 14 1 0 3.376563 -1.131012 -0.076768 15 8 0 -2.167646 -0.017862 0.210017 16 6 0 -0.285366 0.712712 -1.010305 17 6 0 -0.270284 -0.706742 -1.015826 18 1 0 0.117488 1.360528 -1.793941 19 1 0 0.171100 -1.342825 -1.786052 20 6 0 -1.486702 1.130257 -0.234812 21 8 0 -1.987107 2.201891 0.064908 22 6 0 -1.462572 -1.149900 -0.243910 23 8 0 -1.942604 -2.230609 0.056986 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582147 0.8516464 0.6469393 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1434944028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999822 0.018831 0.000858 -0.000798 Ang= 2.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.511124686892E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-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 -0.005683477 0.005477876 -0.002048557 2 6 0.002972127 0.001449362 0.000639520 3 6 0.003094280 0.004692794 0.001182891 4 6 -0.002376210 -0.011221534 -0.001401945 5 1 -0.000005696 -0.000057240 0.000017511 6 1 -0.000351101 -0.000425999 0.000311425 7 1 0.001336775 0.000418440 0.000519063 8 1 0.000140512 -0.000070356 0.000826453 9 6 -0.000226847 -0.000051980 0.000289361 10 1 -0.000039417 -0.000188393 -0.000311638 11 1 0.000277412 -0.000008906 -0.000057539 12 6 0.000368247 -0.000491967 0.000942899 13 1 -0.000115994 0.000625684 0.000070693 14 1 -0.000044672 -0.000144671 -0.000189614 15 8 -0.000885730 -0.000281126 -0.000209612 16 6 0.006068007 -0.009353124 0.000345991 17 6 -0.006477289 0.010516076 -0.001984678 18 1 0.000006179 -0.000462323 0.000036439 19 1 -0.000028484 0.000037549 -0.000630719 20 6 0.001530749 -0.000680060 0.000977803 21 8 -0.000757121 0.001048975 0.000007513 22 6 0.000516909 0.000638989 0.000499518 23 8 0.000680842 -0.001468067 0.000167225 ------------------------------------------------------------------- Cartesian Forces: Max 0.011221534 RMS 0.002800738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009717111 RMS 0.001266984 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 15 16 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 --- -0.06160 -0.00247 0.00106 0.00699 0.00783 Eigenvalues --- 0.01125 0.01301 0.01369 0.01799 0.02162 Eigenvalues --- 0.02503 0.03072 0.03162 0.03287 0.03515 Eigenvalues --- 0.03600 0.03609 0.03728 0.03815 0.04042 Eigenvalues --- 0.04229 0.04455 0.04673 0.05158 0.05623 Eigenvalues --- 0.05879 0.06520 0.06756 0.07207 0.07506 Eigenvalues --- 0.08700 0.09837 0.10245 0.10460 0.10878 Eigenvalues --- 0.11786 0.14088 0.15293 0.17221 0.22750 Eigenvalues --- 0.26504 0.28701 0.29359 0.30777 0.31715 Eigenvalues --- 0.31943 0.32087 0.32282 0.32372 0.32419 Eigenvalues --- 0.32848 0.33321 0.33944 0.35049 0.35705 Eigenvalues --- 0.37570 0.40109 0.42295 0.46044 0.49797 Eigenvalues --- 0.57567 1.10519 1.11645 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D69 D32 1 0.60536 0.51968 -0.16148 -0.15294 0.14557 D79 A33 D80 D5 D31 1 0.14076 -0.13683 0.12975 -0.12259 0.11234 RFO step: Lambda0=2.746246665D-07 Lambda=-2.56836523D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07395311 RMS(Int)= 0.00236326 Iteration 2 RMS(Cart)= 0.00324691 RMS(Int)= 0.00070129 Iteration 3 RMS(Cart)= 0.00000467 RMS(Int)= 0.00070128 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62340 0.00373 0.00000 0.01935 0.01878 2.64218 R2 2.65327 -0.00660 0.00000 -0.02429 -0.02478 2.62849 R3 2.07958 0.00004 0.00000 0.00320 0.00320 2.08278 R4 2.08266 0.00002 0.00000 -0.00050 -0.00050 2.08216 R5 2.81786 -0.00014 0.00000 -0.01153 -0.01099 2.80687 R6 4.10449 0.00089 0.00000 0.10543 0.10515 4.20964 R7 2.61919 0.00737 0.00000 0.04051 0.04062 2.65981 R8 2.08454 -0.00011 0.00000 -0.00252 -0.00252 2.08202 R9 2.81799 -0.00063 0.00000 -0.00221 -0.00226 2.81573 R10 4.06452 0.00078 0.00000 -0.03731 -0.03715 4.02737 R11 2.07992 0.00014 0.00000 0.00076 0.00076 2.08069 R12 2.12058 -0.00008 0.00000 0.00040 0.00040 2.12098 R13 2.12885 -0.00015 0.00000 -0.00060 -0.00060 2.12825 R14 2.87961 -0.00168 0.00000 -0.00263 -0.00201 2.87760 R15 2.12121 -0.00013 0.00000 0.00185 0.00185 2.12306 R16 2.12897 -0.00012 0.00000 -0.00254 -0.00254 2.12643 R17 2.65890 0.00010 0.00000 0.00139 0.00152 2.66043 R18 2.66223 -0.00017 0.00000 0.00413 0.00470 2.66693 R19 2.68255 -0.00972 0.00000 -0.05301 -0.05349 2.62906 R20 2.06667 -0.00038 0.00000 0.00010 0.00010 2.06677 R21 2.81496 -0.00049 0.00000 0.01131 0.01083 2.82578 R22 2.06376 -0.00023 0.00000 -0.00189 -0.00189 2.06187 R23 2.81169 -0.00040 0.00000 -0.01049 -0.01027 2.80142 R24 2.30565 0.00118 0.00000 0.00192 0.00192 2.30757 R25 2.30585 0.00138 0.00000 0.00237 0.00237 2.30822 A1 2.06372 -0.00014 0.00000 0.00299 0.00261 2.06633 A2 2.11148 0.00006 0.00000 -0.01364 -0.01347 2.09801 A3 2.09452 0.00009 0.00000 0.00960 0.00973 2.10424 A4 2.09685 -0.00038 0.00000 -0.01458 -0.01504 2.08180 A5 2.08845 0.00123 0.00000 0.02765 0.02764 2.11610 A6 1.69750 -0.00070 0.00000 0.01082 0.01090 1.70840 A7 2.03724 -0.00092 0.00000 -0.00148 -0.00149 2.03575 A8 1.70097 0.00046 0.00000 0.00425 0.00530 1.70627 A9 1.63858 0.00048 0.00000 -0.04682 -0.04771 1.59086 A10 2.08263 0.00065 0.00000 0.02257 0.02173 2.10436 A11 2.09288 0.00053 0.00000 -0.00557 -0.00573 2.08715 A12 1.68766 -0.00082 0.00000 -0.01346 -0.01305 1.67461 A13 2.03792 -0.00111 0.00000 -0.03228 -0.03204 2.00588 A14 1.71374 0.00037 0.00000 0.00776 0.00934 1.72308 A15 1.66047 0.00029 0.00000 0.04459 0.04316 1.70364 A16 2.06656 -0.00100 0.00000 -0.01581 -0.01556 2.05100 A17 2.09634 0.00001 0.00000 0.00222 0.00194 2.09829 A18 2.10644 0.00098 0.00000 0.01037 0.01017 2.11661 A19 1.92472 0.00001 0.00000 -0.00924 -0.00866 1.91606 A20 1.87157 0.00020 0.00000 -0.00116 -0.00072 1.87086 A21 1.98226 -0.00024 0.00000 0.00931 0.00765 1.98991 A22 1.85739 0.00001 0.00000 0.00722 0.00697 1.86436 A23 1.92106 -0.00025 0.00000 -0.00300 -0.00301 1.91805 A24 1.90186 0.00031 0.00000 -0.00305 -0.00203 1.89982 A25 1.98493 -0.00053 0.00000 -0.01561 -0.01648 1.96845 A26 1.91967 0.00053 0.00000 0.00026 0.00029 1.91996 A27 1.87548 0.00003 0.00000 0.01331 0.01361 1.88909 A28 1.92425 -0.00056 0.00000 -0.00898 -0.00940 1.91485 A29 1.89972 0.00060 0.00000 0.01273 0.01363 1.91334 A30 1.85446 -0.00002 0.00000 0.00014 0.00004 1.85450 A31 1.88768 -0.00222 0.00000 -0.01153 -0.01199 1.87570 A32 1.87472 0.00075 0.00000 0.01731 0.01530 1.89001 A33 1.53971 0.00016 0.00000 0.01079 0.01192 1.55162 A34 1.78015 -0.00131 0.00000 0.01238 0.01335 1.79350 A35 2.19643 -0.00042 0.00000 -0.00296 -0.00360 2.19284 A36 1.86594 0.00065 0.00000 -0.01240 -0.01235 1.85359 A37 2.09910 -0.00011 0.00000 -0.00543 -0.00576 2.09334 A38 1.87743 0.00060 0.00000 -0.01890 -0.02102 1.85640 A39 1.54230 0.00025 0.00000 -0.01154 -0.01111 1.53119 A40 1.74311 -0.00128 0.00000 -0.03274 -0.03070 1.71242 A41 2.20117 -0.00090 0.00000 -0.00088 -0.00165 2.19951 A42 1.86220 0.00174 0.00000 0.02695 0.02639 1.88859 A43 2.11331 -0.00077 0.00000 0.00338 0.00265 2.11596 A44 1.90304 0.00024 0.00000 0.00634 0.00496 1.90800 A45 2.02700 0.00041 0.00000 0.00066 0.00110 2.02810 A46 2.35301 -0.00065 0.00000 -0.00648 -0.00603 2.34698 A47 1.90591 -0.00041 0.00000 -0.00929 -0.00951 1.89640 A48 2.02122 0.00119 0.00000 0.01334 0.01341 2.03463 A49 2.35601 -0.00078 0.00000 -0.00393 -0.00385 2.35215 D1 -2.93186 -0.00012 0.00000 0.02212 0.02234 -2.90952 D2 0.58866 0.00028 0.00000 -0.01234 -0.01251 0.57615 D3 -1.13383 -0.00012 0.00000 0.03007 0.03127 -1.10256 D4 0.03413 -0.00007 0.00000 0.01634 0.01622 0.05035 D5 -2.72854 0.00034 0.00000 -0.01812 -0.01863 -2.74718 D6 1.83215 -0.00007 0.00000 0.02429 0.02515 1.85730 D7 -0.00199 0.00014 0.00000 -0.00497 -0.00521 -0.00721 D8 2.96284 0.00014 0.00000 -0.02429 -0.02466 2.93818 D9 -2.96974 0.00009 0.00000 0.00316 0.00334 -2.96640 D10 -0.00490 0.00009 0.00000 -0.01616 -0.01611 -0.02101 D11 -0.56759 -0.00053 0.00000 0.05983 0.05968 -0.50791 D12 -2.73546 0.00018 0.00000 0.08300 0.08363 -2.65184 D13 1.53621 -0.00009 0.00000 0.07537 0.07585 1.61206 D14 2.94031 -0.00023 0.00000 0.02959 0.02880 2.96911 D15 0.77243 0.00048 0.00000 0.05276 0.05275 0.82518 D16 -1.23908 0.00021 0.00000 0.04513 0.04498 -1.19410 D17 1.18868 -0.00085 0.00000 0.04957 0.04772 1.23641 D18 -0.97919 -0.00014 0.00000 0.07274 0.07167 -0.90752 D19 -2.99071 -0.00041 0.00000 0.06511 0.06390 -2.92681 D20 0.96169 0.00140 0.00000 -0.08498 -0.08445 0.87724 D21 -3.09526 0.00066 0.00000 -0.09420 -0.09416 3.09377 D22 -0.97843 -0.00017 0.00000 -0.09529 -0.09502 -1.07345 D23 3.08776 0.00095 0.00000 -0.09656 -0.09619 2.99157 D24 -0.96919 0.00021 0.00000 -0.10578 -0.10590 -1.07509 D25 1.14764 -0.00062 0.00000 -0.10687 -0.10676 1.04088 D26 -1.14271 0.00016 0.00000 -0.10604 -0.10534 -1.24805 D27 1.08353 -0.00058 0.00000 -0.11526 -0.11505 0.96848 D28 -3.08283 -0.00141 0.00000 -0.11634 -0.11591 3.08445 D29 2.96501 -0.00020 0.00000 0.03897 0.03926 3.00427 D30 0.00124 -0.00010 0.00000 0.05929 0.05983 0.06106 D31 -0.58157 -0.00026 0.00000 -0.01074 -0.01067 -0.59224 D32 2.73784 -0.00016 0.00000 0.00958 0.00990 2.74774 D33 1.16165 -0.00030 0.00000 0.03228 0.03081 1.19247 D34 -1.80212 -0.00020 0.00000 0.05259 0.05138 -1.75074 D35 2.71704 -0.00034 0.00000 0.05628 0.05591 2.77296 D36 -1.55069 -0.00021 0.00000 0.05940 0.05928 -1.49141 D37 0.55142 0.00016 0.00000 0.06052 0.06097 0.61239 D38 -0.81946 -0.00002 0.00000 0.02002 0.02049 -0.79897 D39 1.19598 0.00011 0.00000 0.02314 0.02386 1.21984 D40 -2.98508 0.00048 0.00000 0.02426 0.02554 -2.95954 D41 0.95835 0.00034 0.00000 0.04628 0.04645 1.00480 D42 2.97380 0.00047 0.00000 0.04940 0.04982 3.02361 D43 -1.20727 0.00084 0.00000 0.05052 0.05150 -1.15577 D44 -1.03923 -0.00009 0.00000 -0.09979 -0.10045 -1.13968 D45 3.02430 0.00015 0.00000 -0.10408 -0.10446 2.91984 D46 0.91952 0.00034 0.00000 -0.10207 -0.10274 0.81679 D47 3.13202 -0.00065 0.00000 -0.12167 -0.12184 3.01017 D48 0.91235 -0.00041 0.00000 -0.12595 -0.12585 0.78650 D49 -1.19242 -0.00022 0.00000 -0.12395 -0.12413 -1.31655 D50 1.07223 0.00036 0.00000 -0.09934 -0.10042 0.97180 D51 -1.14744 0.00060 0.00000 -0.10362 -0.10443 -1.25187 D52 3.03097 0.00079 0.00000 -0.10161 -0.10271 2.92827 D53 0.01001 -0.00005 0.00000 -0.08044 -0.08042 -0.07041 D54 2.17541 -0.00018 0.00000 -0.09869 -0.09904 2.07637 D55 -2.08010 -0.00017 0.00000 -0.09619 -0.09647 -2.17657 D56 -2.15759 0.00030 0.00000 -0.07280 -0.07231 -2.22990 D57 0.00781 0.00017 0.00000 -0.09106 -0.09093 -0.08312 D58 2.03548 0.00019 0.00000 -0.08856 -0.08836 1.94712 D59 2.09495 0.00025 0.00000 -0.07805 -0.07783 2.01712 D60 -2.02283 0.00013 0.00000 -0.09630 -0.09645 -2.11928 D61 0.00484 0.00014 0.00000 -0.09381 -0.09388 -0.08904 D62 -0.00135 -0.00028 0.00000 0.05957 0.05996 0.05861 D63 3.12499 -0.00016 0.00000 0.08780 0.08865 -3.06955 D64 0.00146 0.00034 0.00000 -0.02791 -0.02866 -0.02720 D65 -3.13131 0.00026 0.00000 -0.03900 -0.04013 3.11175 D66 0.04244 -0.00033 0.00000 0.09962 0.09880 0.14123 D67 -1.72362 -0.00072 0.00000 0.13054 0.13085 -1.59278 D68 1.89988 -0.00079 0.00000 0.06640 0.06633 1.96621 D69 1.80073 0.00029 0.00000 0.12622 0.12506 1.92579 D70 0.03467 -0.00010 0.00000 0.15714 0.15711 0.19178 D71 -2.62502 -0.00017 0.00000 0.09300 0.09260 -2.53242 D72 -1.85727 0.00055 0.00000 0.08359 0.08261 -1.77465 D73 2.65985 0.00015 0.00000 0.11452 0.11467 2.77452 D74 0.00017 0.00009 0.00000 0.05037 0.05015 0.05032 D75 -1.96460 -0.00040 0.00000 -0.08931 -0.08753 -2.05213 D76 1.19629 -0.00057 0.00000 -0.12517 -0.12372 1.07257 D77 0.00072 0.00012 0.00000 -0.06945 -0.06957 -0.06885 D78 -3.12158 -0.00006 0.00000 -0.10531 -0.10576 3.05584 D79 2.66046 0.00023 0.00000 -0.10817 -0.10816 2.55230 D80 -0.46183 0.00005 0.00000 -0.14403 -0.14436 -0.60618 D81 1.95103 0.00043 0.00000 -0.04094 -0.04289 1.90814 D82 -1.20179 0.00054 0.00000 -0.02671 -0.02832 -1.23011 D83 -0.00101 -0.00026 0.00000 -0.01580 -0.01547 -0.01648 D84 3.12935 -0.00015 0.00000 -0.00157 -0.00091 3.12845 D85 -2.69015 -0.00023 0.00000 -0.07411 -0.07440 -2.76455 D86 0.44021 -0.00012 0.00000 -0.05988 -0.05983 0.38038 Item Value Threshold Converged? Maximum Force 0.009717 0.000450 NO RMS Force 0.001267 0.000300 NO Maximum Displacement 0.355464 0.001800 NO RMS Displacement 0.074198 0.001200 NO Predicted change in Energy=-1.426142D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.242432 -2.380062 0.044967 2 6 0 -0.891487 -2.597449 0.332375 3 6 0 -1.774687 -0.041400 0.235944 4 6 0 -2.704072 -1.069166 -0.011108 5 1 0 -2.877363 -3.213011 -0.298271 6 1 0 -3.703302 -0.850407 -0.418539 7 1 0 -2.050975 1.013554 0.079080 8 1 0 -0.459333 -3.597289 0.166242 9 6 0 -0.675793 -0.263561 1.217393 10 1 0 0.161842 0.456744 1.019275 11 1 0 -1.084804 -0.015306 2.236928 12 6 0 -0.140148 -1.688886 1.235817 13 1 0 0.949156 -1.687931 0.960851 14 1 0 -0.200875 -2.101999 2.280736 15 8 0 -1.629178 -1.728167 -3.183099 16 6 0 -0.633803 -0.344091 -1.538527 17 6 0 -0.032260 -1.596258 -1.462549 18 1 0 -0.137341 0.613461 -1.357487 19 1 0 0.956882 -1.809248 -1.054231 20 6 0 -1.687318 -0.450664 -2.594363 21 8 0 -2.552879 0.299324 -3.017961 22 6 0 -0.639967 -2.465710 -2.498116 23 8 0 -0.473058 -3.621143 -2.857383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398182 0.000000 3 C 2.392613 2.706054 0.000000 4 C 1.390936 2.395641 1.407513 0.000000 5 H 1.102158 2.172633 3.400058 2.169922 0.000000 6 H 2.165369 3.394456 2.191437 1.101053 2.505701 7 H 3.399184 3.801042 1.101758 2.184581 4.323097 8 H 2.162358 1.101833 3.792012 3.385515 2.492050 9 C 2.882450 2.505357 1.490022 2.504422 3.980377 10 H 3.844123 3.302943 2.147533 3.406399 4.943662 11 H 3.425911 3.214367 2.116733 2.964172 4.457109 12 C 2.513056 1.485330 2.526989 2.917633 3.488371 13 H 3.391774 2.147132 3.264334 3.830620 4.307378 14 H 3.040385 2.125683 3.302140 3.547576 3.879332 15 O 3.349844 3.695727 3.815260 3.413386 3.476343 16 C 3.039790 2.940119 2.131194 2.672968 3.847402 17 C 2.787798 2.227647 2.887649 3.085950 3.473334 18 H 3.919116 3.705984 2.376714 3.351429 4.824059 19 H 3.430696 2.441394 3.500186 3.877939 4.152524 20 C 3.316141 3.715889 2.861078 2.844212 3.784020 21 O 4.081301 4.730357 3.362971 3.307082 4.454044 22 C 3.007075 2.844696 3.826218 3.520805 3.225479 23 O 3.618647 3.376032 4.906880 4.426206 3.535012 6 7 8 9 10 6 H 0.000000 7 H 2.540111 0.000000 8 H 4.290765 4.878606 0.000000 9 C 3.490913 2.194973 3.502215 0.000000 10 H 4.326118 2.467906 4.189118 1.122373 0.000000 11 H 3.821706 2.578439 4.184442 1.126221 1.805446 12 C 4.016966 3.506064 2.210853 1.522763 2.177571 13 H 4.924382 4.132352 2.502177 2.176029 2.285369 14 H 4.595603 4.239910 2.602648 2.176259 2.875763 15 O 3.565844 4.282144 4.010017 4.734801 5.063747 16 C 3.306442 2.543271 3.676952 2.757416 2.795844 17 C 3.888805 3.641833 2.615239 3.061422 3.226755 18 H 3.967444 2.426065 4.489526 2.772924 2.400640 19 H 4.800083 4.277827 2.586949 3.196099 3.172733 20 C 2.993025 3.069769 4.362354 3.948123 4.159467 21 O 3.066325 3.217716 5.450291 4.666746 4.867625 22 C 4.039537 4.553917 2.900328 4.319230 4.642809 23 O 4.905040 5.709033 3.023751 5.283773 5.662221 11 12 13 14 15 11 H 0.000000 12 C 2.166903 0.000000 13 H 2.926267 1.123472 0.000000 14 H 2.266613 1.125259 1.798922 0.000000 15 O 5.710248 4.663215 4.880753 5.659797 0.000000 16 C 3.816486 3.122364 3.249394 4.226635 2.368766 17 C 4.158532 2.702110 2.616191 3.781057 2.351136 18 H 3.769995 3.467858 3.442612 4.540312 3.322899 19 H 4.268306 2.542101 2.018746 3.542331 3.350576 20 C 4.888143 4.312448 4.595800 5.357520 1.407836 21 O 5.465172 5.279099 5.660776 6.274908 2.234102 22 C 5.350046 3.846495 3.885191 4.812745 1.411279 23 O 6.271228 4.538583 4.509869 5.364901 2.241889 16 17 18 19 20 16 C 0.000000 17 C 1.391240 0.000000 18 H 1.093689 2.214709 0.000000 19 H 2.216192 1.091095 2.675595 0.000000 20 C 1.495340 2.309244 2.250478 3.348067 0.000000 21 O 2.507102 3.516541 2.947995 4.541006 1.221111 22 C 2.328544 1.482448 3.321891 2.250705 2.273019 23 O 3.536141 2.498005 4.504916 2.929002 3.405224 21 22 23 21 O 0.000000 22 C 3.402188 0.000000 23 O 4.440890 1.221458 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 0.830192 -0.478847 1.536496 2 6 0 1.234639 -1.324718 0.499270 3 6 0 1.388002 1.346348 0.093545 4 6 0 0.901359 0.895567 1.334944 5 1 0 0.308233 -0.890060 2.415823 6 1 0 0.418268 1.585477 2.044143 7 1 0 1.345924 2.415257 -0.170148 8 1 0 0.983662 -2.396433 0.549022 9 6 0 2.446844 0.567571 -0.608256 10 1 0 2.443255 0.821176 -1.701597 11 1 0 3.438466 0.908985 -0.197775 12 6 0 2.331351 -0.939770 -0.425524 13 1 0 2.182582 -1.432276 -1.424271 14 1 0 3.297106 -1.345808 -0.014845 15 8 0 -2.190489 0.026022 0.179276 16 6 0 -0.272358 0.664329 -1.055386 17 6 0 -0.300318 -0.725520 -0.999823 18 1 0 0.091369 1.261309 -1.896500 19 1 0 0.183303 -1.405671 -1.702671 20 6 0 -1.443986 1.137542 -0.255762 21 8 0 -1.855924 2.233206 0.092003 22 6 0 -1.505727 -1.134584 -0.240015 23 8 0 -1.997606 -2.205411 0.081456 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2551281 0.8551861 0.6513339 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.3937859907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999364 0.031107 0.000519 0.017424 Ang= 4.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.489568069599E-01 A.U. after 16 cycles NFock= 15 Conv=0.26D-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 0.012699994 -0.008686595 0.001074774 2 6 -0.008493052 -0.002446783 -0.003351819 3 6 -0.012152880 -0.008943430 0.000465634 4 6 0.008724673 0.016314047 0.000834594 5 1 0.000378403 0.000762532 0.000565519 6 1 0.000492459 0.001377972 0.001494953 7 1 -0.001587345 -0.000490310 -0.002049041 8 1 0.000638127 -0.000108443 0.000317178 9 6 0.000797664 0.000072580 0.000452415 10 1 0.000070320 -0.000135268 -0.000049573 11 1 0.000256057 0.000481256 0.000060565 12 6 -0.000970337 0.001981902 -0.000029824 13 1 0.000340144 -0.000445493 0.002002375 14 1 -0.000796933 0.000167284 0.000125989 15 8 0.000017724 -0.000461544 0.002053912 16 6 -0.004839750 0.012318633 -0.004737731 17 6 0.008401939 -0.013989463 0.004142449 18 1 -0.001179766 0.001261821 0.002185814 19 1 0.001487446 -0.001470987 -0.002093078 20 6 -0.004182654 0.003880244 -0.002043837 21 8 0.001894396 -0.000230371 -0.000757971 22 6 -0.001412967 -0.003643424 -0.000191635 23 8 -0.000583661 0.002433840 -0.000471663 ------------------------------------------------------------------- Cartesian Forces: Max 0.016314047 RMS 0.004642001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015301319 RMS 0.002240821 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.06169 0.00072 0.00214 0.00764 0.00813 Eigenvalues --- 0.01123 0.01307 0.01381 0.01809 0.02152 Eigenvalues --- 0.02498 0.03068 0.03167 0.03283 0.03499 Eigenvalues --- 0.03604 0.03612 0.03732 0.03828 0.04061 Eigenvalues --- 0.04226 0.04442 0.04687 0.05161 0.05645 Eigenvalues --- 0.05897 0.06529 0.06752 0.07208 0.07508 Eigenvalues --- 0.08684 0.09845 0.10264 0.10431 0.10871 Eigenvalues --- 0.11795 0.14071 0.15302 0.17198 0.22724 Eigenvalues --- 0.26493 0.28706 0.29366 0.30777 0.31728 Eigenvalues --- 0.31942 0.32111 0.32282 0.32372 0.32447 Eigenvalues --- 0.32927 0.33327 0.33958 0.35088 0.35979 Eigenvalues --- 0.37593 0.40357 0.42633 0.46100 0.50201 Eigenvalues --- 0.57619 1.10518 1.11651 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D69 D32 1 -0.60239 -0.52441 0.15582 0.14769 -0.14634 A33 D79 D5 D80 D31 1 0.13440 -0.13413 0.12486 -0.12061 -0.11078 RFO step: Lambda0=7.352665552D-05 Lambda=-3.76776214D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04555532 RMS(Int)= 0.00093216 Iteration 2 RMS(Cart)= 0.00128101 RMS(Int)= 0.00024304 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00024303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64218 -0.00985 0.00000 -0.01572 -0.01596 2.62622 R2 2.62849 0.00903 0.00000 0.01330 0.01323 2.64171 R3 2.08278 -0.00097 0.00000 -0.00214 -0.00214 2.08063 R4 2.08216 0.00030 0.00000 0.00128 0.00128 2.08344 R5 2.80687 0.00240 0.00000 0.00895 0.00915 2.81601 R6 4.20964 -0.00016 0.00000 -0.07480 -0.07502 4.13462 R7 2.65981 -0.01530 0.00000 -0.02954 -0.02936 2.63045 R8 2.08202 0.00022 0.00000 0.00133 0.00133 2.08335 R9 2.81573 0.00186 0.00000 0.00323 0.00315 2.81889 R10 4.02737 0.00056 0.00000 0.02173 0.02188 4.04926 R11 2.08069 -0.00073 0.00000 -0.00061 -0.00061 2.08008 R12 2.12098 -0.00003 0.00000 -0.00067 -0.00067 2.12031 R13 2.12825 0.00007 0.00000 0.00034 0.00034 2.12859 R14 2.87760 0.00199 0.00000 -0.00166 -0.00151 2.87609 R15 2.12306 -0.00016 0.00000 -0.00156 -0.00156 2.12149 R16 2.12643 0.00010 0.00000 0.00129 0.00129 2.12772 R17 2.66043 0.00151 0.00000 0.00035 0.00034 2.66076 R18 2.66693 0.00177 0.00000 -0.00212 -0.00195 2.66499 R19 2.62906 0.01480 0.00000 0.03250 0.03236 2.66142 R20 2.06677 0.00093 0.00000 0.00047 0.00047 2.06724 R21 2.82578 0.00137 0.00000 -0.00504 -0.00521 2.82057 R22 2.06187 0.00085 0.00000 0.00128 0.00128 2.06315 R23 2.80142 0.00116 0.00000 0.00805 0.00817 2.80959 R24 2.30757 -0.00122 0.00000 -0.00101 -0.00101 2.30655 R25 2.30822 -0.00224 0.00000 -0.00162 -0.00162 2.30660 A1 2.06633 0.00121 0.00000 0.00187 0.00167 2.06800 A2 2.09801 -0.00046 0.00000 0.00692 0.00698 2.10499 A3 2.10424 -0.00063 0.00000 -0.00655 -0.00652 2.09772 A4 2.08180 0.00108 0.00000 0.01287 0.01272 2.09453 A5 2.11610 -0.00263 0.00000 -0.01964 -0.01956 2.09654 A6 1.70840 -0.00102 0.00000 -0.01664 -0.01655 1.69185 A7 2.03575 0.00142 0.00000 -0.00216 -0.00248 2.03327 A8 1.70627 -0.00053 0.00000 0.00087 0.00128 1.70755 A9 1.59086 0.00193 0.00000 0.04231 0.04211 1.63298 A10 2.10436 -0.00011 0.00000 -0.00242 -0.00281 2.10156 A11 2.08715 -0.00128 0.00000 -0.00281 -0.00290 2.08426 A12 1.67461 -0.00068 0.00000 -0.00662 -0.00652 1.66808 A13 2.00588 0.00139 0.00000 0.01718 0.01726 2.02314 A14 1.72308 -0.00101 0.00000 -0.01263 -0.01231 1.71077 A15 1.70364 0.00172 0.00000 -0.00835 -0.00881 1.69482 A16 2.05100 0.00217 0.00000 0.00986 0.01005 2.06104 A17 2.09829 0.00054 0.00000 0.00475 0.00455 2.10283 A18 2.11661 -0.00256 0.00000 -0.01080 -0.01101 2.10560 A19 1.91606 0.00042 0.00000 0.00603 0.00613 1.92219 A20 1.87086 -0.00069 0.00000 -0.00245 -0.00229 1.86857 A21 1.98991 0.00050 0.00000 -0.00294 -0.00337 1.98654 A22 1.86436 -0.00004 0.00000 -0.00334 -0.00340 1.86096 A23 1.91805 -0.00003 0.00000 0.00208 0.00209 1.92014 A24 1.89982 -0.00022 0.00000 0.00036 0.00059 1.90042 A25 1.96845 0.00011 0.00000 0.01054 0.01042 1.97887 A26 1.91996 0.00031 0.00000 0.00266 0.00267 1.92262 A27 1.88909 0.00007 0.00000 -0.00842 -0.00842 1.88067 A28 1.91485 0.00042 0.00000 0.00435 0.00408 1.91893 A29 1.91334 -0.00063 0.00000 -0.00840 -0.00811 1.90523 A30 1.85450 -0.00032 0.00000 -0.00172 -0.00172 1.85277 A31 1.87570 0.00444 0.00000 0.00899 0.00868 1.88438 A32 1.89001 -0.00133 0.00000 -0.00289 -0.00339 1.88663 A33 1.55162 0.00018 0.00000 -0.00623 -0.00584 1.54578 A34 1.79350 0.00065 0.00000 -0.02302 -0.02279 1.77071 A35 2.19284 0.00069 0.00000 0.00655 0.00638 2.19921 A36 1.85359 0.00001 0.00000 0.01034 0.01024 1.86383 A37 2.09334 -0.00042 0.00000 0.00008 -0.00022 2.09313 A38 1.85640 -0.00112 0.00000 0.01026 0.00934 1.86575 A39 1.53119 0.00054 0.00000 0.02154 0.02157 1.55275 A40 1.71242 0.00104 0.00000 0.00464 0.00543 1.71784 A41 2.19951 0.00139 0.00000 0.00638 0.00604 2.20555 A42 1.88859 -0.00221 0.00000 -0.01726 -0.01746 1.87113 A43 2.11596 0.00071 0.00000 -0.00491 -0.00513 2.11083 A44 1.90800 -0.00175 0.00000 -0.00449 -0.00504 1.90296 A45 2.02810 0.00076 0.00000 0.00232 0.00256 2.03066 A46 2.34698 0.00099 0.00000 0.00234 0.00258 2.34956 A47 1.89640 -0.00046 0.00000 0.00594 0.00583 1.90223 A48 2.03463 -0.00094 0.00000 -0.00699 -0.00697 2.02766 A49 2.35215 0.00140 0.00000 0.00109 0.00111 2.35326 D1 -2.90952 -0.00047 0.00000 -0.02539 -0.02538 -2.93489 D2 0.57615 -0.00031 0.00000 0.00488 0.00489 0.58103 D3 -1.10256 -0.00142 0.00000 -0.03094 -0.03064 -1.13321 D4 0.05035 0.00024 0.00000 -0.01232 -0.01237 0.03797 D5 -2.74718 0.00040 0.00000 0.01794 0.01789 -2.72928 D6 1.85730 -0.00071 0.00000 -0.01787 -0.01764 1.83966 D7 -0.00721 0.00013 0.00000 0.00663 0.00650 -0.00071 D8 2.93818 0.00065 0.00000 0.02676 0.02670 2.96488 D9 -2.96640 -0.00061 0.00000 -0.00794 -0.00790 -2.97430 D10 -0.02101 -0.00008 0.00000 0.01219 0.01230 -0.00871 D11 -0.50791 0.00052 0.00000 -0.02693 -0.02689 -0.53480 D12 -2.65184 -0.00033 0.00000 -0.04193 -0.04167 -2.69351 D13 1.61206 -0.00016 0.00000 -0.03658 -0.03632 1.57574 D14 2.96911 0.00072 0.00000 -0.00037 -0.00068 2.96843 D15 0.82518 -0.00013 0.00000 -0.01538 -0.01546 0.80972 D16 -1.19410 0.00004 0.00000 -0.01002 -0.01011 -1.20421 D17 1.23641 0.00018 0.00000 -0.02278 -0.02348 1.21293 D18 -0.90752 -0.00067 0.00000 -0.03778 -0.03827 -0.94579 D19 -2.92681 -0.00050 0.00000 -0.03243 -0.03292 -2.95972 D20 0.87724 -0.00142 0.00000 0.05191 0.05176 0.92900 D21 3.09377 0.00004 0.00000 0.06769 0.06761 -3.12181 D22 -1.07345 0.00088 0.00000 0.06599 0.06600 -1.00745 D23 2.99157 -0.00068 0.00000 0.06144 0.06128 3.05285 D24 -1.07509 0.00078 0.00000 0.07722 0.07713 -0.99796 D25 1.04088 0.00162 0.00000 0.07552 0.07552 1.11640 D26 -1.24805 0.00103 0.00000 0.06625 0.06629 -1.18176 D27 0.96848 0.00249 0.00000 0.08203 0.08213 1.05062 D28 3.08445 0.00333 0.00000 0.08033 0.08052 -3.11821 D29 3.00427 -0.00035 0.00000 -0.03718 -0.03717 2.96711 D30 0.06106 -0.00125 0.00000 -0.05942 -0.05925 0.00181 D31 -0.59224 0.00000 0.00000 -0.00292 -0.00293 -0.59516 D32 2.74774 -0.00091 0.00000 -0.02516 -0.02502 2.72272 D33 1.19247 0.00131 0.00000 -0.01736 -0.01779 1.17468 D34 -1.75074 0.00040 0.00000 -0.03959 -0.03988 -1.79062 D35 2.77296 -0.00005 0.00000 -0.01724 -0.01732 2.75564 D36 -1.49141 -0.00025 0.00000 -0.01942 -0.01944 -1.51085 D37 0.61239 -0.00071 0.00000 -0.02252 -0.02237 0.59002 D38 -0.79897 -0.00005 0.00000 0.01059 0.01067 -0.78831 D39 1.21984 -0.00025 0.00000 0.00841 0.00855 1.22839 D40 -2.95954 -0.00071 0.00000 0.00531 0.00562 -2.95392 D41 1.00480 0.00003 0.00000 -0.00369 -0.00367 1.00113 D42 3.02361 -0.00017 0.00000 -0.00587 -0.00579 3.01783 D43 -1.15577 -0.00063 0.00000 -0.00897 -0.00871 -1.16448 D44 -1.13968 0.00071 0.00000 0.05554 0.05531 -1.08437 D45 2.91984 0.00020 0.00000 0.05164 0.05153 2.97137 D46 0.81679 0.00051 0.00000 0.05569 0.05541 0.87220 D47 3.01017 0.00122 0.00000 0.06246 0.06235 3.07252 D48 0.78650 0.00071 0.00000 0.05857 0.05857 0.84507 D49 -1.31655 0.00102 0.00000 0.06262 0.06245 -1.25410 D50 0.97180 -0.00041 0.00000 0.04951 0.04925 1.02105 D51 -1.25187 -0.00092 0.00000 0.04562 0.04547 -1.20640 D52 2.92827 -0.00061 0.00000 0.04967 0.04935 2.97762 D53 -0.07041 0.00068 0.00000 0.03499 0.03489 -0.03552 D54 2.07637 0.00147 0.00000 0.04900 0.04884 2.12521 D55 -2.17657 0.00096 0.00000 0.04458 0.04442 -2.13216 D56 -2.22990 -0.00022 0.00000 0.02758 0.02766 -2.20224 D57 -0.08312 0.00057 0.00000 0.04159 0.04161 -0.04151 D58 1.94712 0.00006 0.00000 0.03717 0.03719 1.98431 D59 2.01712 -0.00004 0.00000 0.03022 0.03023 2.04736 D60 -2.11928 0.00075 0.00000 0.04423 0.04419 -2.07510 D61 -0.08904 0.00025 0.00000 0.03981 0.03977 -0.04928 D62 0.05861 -0.00013 0.00000 -0.04541 -0.04524 0.01337 D63 -3.06955 0.00008 0.00000 -0.05634 -0.05611 -3.12566 D64 -0.02720 -0.00011 0.00000 0.02644 0.02623 -0.00097 D65 3.11175 0.00011 0.00000 0.03688 0.03649 -3.13495 D66 0.14123 -0.00017 0.00000 -0.05580 -0.05625 0.08499 D67 -1.59278 -0.00057 0.00000 -0.09463 -0.09472 -1.68749 D68 1.96621 -0.00032 0.00000 -0.05304 -0.05320 1.91301 D69 1.92579 -0.00066 0.00000 -0.06316 -0.06361 1.86218 D70 0.19178 -0.00106 0.00000 -0.10199 -0.10208 0.08970 D71 -2.53242 -0.00082 0.00000 -0.06039 -0.06057 -2.59299 D72 -1.77465 -0.00034 0.00000 -0.03311 -0.03352 -1.80817 D73 2.77452 -0.00074 0.00000 -0.07194 -0.07199 2.70253 D74 0.05032 -0.00050 0.00000 -0.03035 -0.03047 0.01985 D75 -2.05213 0.00176 0.00000 0.05667 0.05719 -1.99494 D76 1.07257 0.00149 0.00000 0.07039 0.07086 1.14343 D77 -0.06885 0.00055 0.00000 0.04776 0.04769 -0.02116 D78 3.05584 0.00028 0.00000 0.06148 0.06136 3.11720 D79 2.55230 0.00127 0.00000 0.07796 0.07784 2.63015 D80 -0.60618 0.00100 0.00000 0.09168 0.09151 -0.51467 D81 1.90814 -0.00099 0.00000 0.01224 0.01156 1.91970 D82 -1.23011 -0.00126 0.00000 -0.00090 -0.00141 -1.23152 D83 -0.01648 0.00041 0.00000 0.00393 0.00407 -0.01241 D84 3.12845 0.00015 0.00000 -0.00921 -0.00890 3.11955 D85 -2.76455 0.00040 0.00000 0.03971 0.03944 -2.72511 D86 0.38038 0.00013 0.00000 0.02658 0.02647 0.40685 Item Value Threshold Converged? Maximum Force 0.015301 0.000450 NO RMS Force 0.002241 0.000300 NO Maximum Displacement 0.234893 0.001800 NO RMS Displacement 0.045334 0.001200 NO Predicted change in Energy=-2.217472D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.188621 -2.403733 0.027334 2 6 0 -0.844640 -2.597054 0.323484 3 6 0 -1.791607 -0.053012 0.229159 4 6 0 -2.678965 -1.095562 -0.022400 5 1 0 -2.812992 -3.242542 -0.317359 6 1 0 -3.687654 -0.891799 -0.413086 7 1 0 -2.090091 0.991492 0.041175 8 1 0 -0.385541 -3.589089 0.179876 9 6 0 -0.692325 -0.249025 1.218250 10 1 0 0.137878 0.479918 1.022468 11 1 0 -1.111329 0.004565 2.232600 12 6 0 -0.142485 -1.667770 1.253010 13 1 0 0.958072 -1.657519 1.031640 14 1 0 -0.248547 -2.079793 2.295476 15 8 0 -1.691700 -1.701599 -3.148168 16 6 0 -0.615214 -0.350242 -1.536976 17 6 0 -0.038139 -1.633067 -1.467440 18 1 0 -0.107892 0.595485 -1.325022 19 1 0 0.968458 -1.872107 -1.118745 20 6 0 -1.671272 -0.409061 -2.590107 21 8 0 -2.478446 0.388187 -3.040297 22 6 0 -0.712781 -2.474901 -2.490503 23 8 0 -0.597358 -3.630433 -2.866395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389735 0.000000 3 C 2.392539 2.716210 0.000000 4 C 1.397935 2.395592 1.391975 0.000000 5 H 1.101024 2.168351 3.393378 2.171287 0.000000 6 H 2.174170 3.396051 2.170492 1.100731 2.510018 7 H 3.396682 3.809003 1.102460 2.169471 4.310241 8 H 2.163200 1.102510 3.805692 3.393874 2.501970 9 C 2.880963 2.517348 1.491691 2.490496 3.976992 10 H 3.836448 3.304795 2.153199 3.392416 4.935532 11 H 3.438555 3.237942 2.116571 2.958511 4.465608 12 C 2.496116 1.490170 2.524940 2.896174 3.475280 13 H 3.386317 2.152668 3.283162 3.828163 4.307322 14 H 3.002215 2.124062 3.280022 3.499742 3.841259 15 O 3.289945 3.683982 3.759543 3.333526 3.412519 16 C 3.023161 2.926108 2.142774 2.666178 3.831852 17 C 2.729991 2.187949 2.906832 3.057943 3.407772 18 H 3.892764 3.667788 2.381370 3.341688 4.802437 19 H 3.400482 2.427529 3.569862 3.886990 4.101181 20 C 3.331271 3.736261 2.844207 2.842507 3.807562 21 O 4.158025 4.784977 3.369829 3.368890 4.550660 22 C 2.919362 2.819722 3.798154 3.443833 3.118127 23 O 3.522865 3.362194 4.879203 4.341309 3.399570 6 7 8 9 10 6 H 0.000000 7 H 2.511044 0.000000 8 H 4.304756 4.889422 0.000000 9 C 3.470793 2.208650 3.511177 0.000000 10 H 4.310118 2.487668 4.188167 1.122019 0.000000 11 H 3.800076 2.595061 4.201761 1.126401 1.803025 12 C 3.993273 3.511892 2.214082 1.521963 2.178145 13 H 4.925071 4.158073 2.502351 2.177725 2.289418 14 H 4.535978 4.231542 2.602404 2.170039 2.884786 15 O 3.481420 4.193252 4.042839 4.708962 5.049810 16 C 3.316066 2.542847 3.672936 2.758163 2.794113 17 C 3.870414 3.657149 2.580767 3.091352 3.270371 18 H 3.982252 2.439760 4.455610 2.742807 2.363148 19 H 4.810233 4.347452 2.543179 3.294562 3.287351 20 C 3.006369 3.010083 4.408910 3.935420 4.136908 21 O 3.162718 3.163900 5.528877 4.661704 4.833179 22 C 3.958755 4.508021 2.911945 4.325481 4.668569 23 O 4.802996 5.660777 3.053906 5.303513 5.706032 11 12 13 14 15 11 H 0.000000 12 C 2.166786 0.000000 13 H 2.913288 1.122647 0.000000 14 H 2.256745 1.125942 1.797645 0.000000 15 O 5.674548 4.666003 4.949145 5.644377 0.000000 16 C 3.818602 3.121439 3.283594 4.220602 2.362399 17 C 4.186153 2.722672 2.690433 3.795177 2.358773 18 H 3.743361 3.430710 3.430183 4.503876 3.333002 19 H 4.367943 2.627008 2.161090 3.630584 3.350236 20 C 4.872692 4.323319 4.646412 5.355783 1.408015 21 O 5.460734 5.302467 5.707472 6.287595 2.235578 22 C 5.349233 3.871768 3.983133 4.824647 1.410249 23 O 6.283082 4.585679 4.637502 5.401024 2.235482 16 17 18 19 20 16 C 0.000000 17 C 1.408365 0.000000 18 H 1.093938 2.234187 0.000000 19 H 2.235846 1.091772 2.700016 0.000000 20 C 1.492582 2.329313 2.248045 3.357616 0.000000 21 O 2.505371 3.537576 2.933371 4.547795 1.220575 22 C 2.330860 1.486770 3.339387 2.252032 2.279544 23 O 3.539396 2.501853 4.524796 2.932196 3.406885 21 22 23 21 O 0.000000 22 C 3.408389 0.000000 23 O 4.440499 1.220602 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 0.813685 -0.585699 1.476055 2 6 0 1.256786 -1.347502 0.401494 3 6 0 1.347703 1.358812 0.188443 4 6 0 0.858780 0.807428 1.369343 5 1 0 0.291939 -1.059609 2.321893 6 1 0 0.367561 1.441395 2.123265 7 1 0 1.249903 2.439726 -0.005149 8 1 0 1.055506 -2.431124 0.373621 9 6 0 2.440553 0.660681 -0.548738 10 1 0 2.443950 0.977392 -1.625125 11 1 0 3.414841 1.012431 -0.106230 12 6 0 2.375123 -0.856821 -0.452416 13 1 0 2.301799 -1.302995 -1.479980 14 1 0 3.337492 -1.241017 -0.011980 15 8 0 -2.161934 0.011109 0.205917 16 6 0 -0.273082 0.686940 -1.041648 17 6 0 -0.284338 -0.721209 -1.019708 18 1 0 0.115699 1.314438 -1.848987 19 1 0 0.161028 -1.383870 -1.764352 20 6 0 -1.454081 1.139932 -0.249285 21 8 0 -1.905995 2.227835 0.070160 22 6 0 -1.480589 -1.139447 -0.242183 23 8 0 -1.974942 -2.212127 0.065783 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2600664 0.8594559 0.6508361 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7349631591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999823 -0.016969 0.002876 -0.007580 Ang= -2.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.510409633266E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-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 -0.001884985 -0.001151857 -0.000288973 2 6 0.002070023 0.000005169 0.000576924 3 6 0.000500613 0.000656222 0.001970935 4 6 -0.001249482 -0.000703049 -0.000592360 5 1 -0.000044257 0.000160581 -0.000142532 6 1 -0.000144979 -0.000346640 0.000140409 7 1 -0.000536393 -0.000245249 -0.000283157 8 1 0.000132136 0.000246480 0.000278265 9 6 0.000033202 0.001052007 -0.000533943 10 1 0.000016094 -0.000113278 -0.000491398 11 1 0.000266461 0.000392464 0.000051333 12 6 0.000280816 -0.000368438 -0.000274360 13 1 0.000084706 -0.000092096 0.000134954 14 1 -0.000455411 -0.000149967 -0.000031591 15 8 -0.000256563 0.000138059 0.000393447 16 6 0.002527833 0.000338807 -0.001650291 17 6 -0.001755606 0.000730688 -0.000094812 18 1 -0.000125993 -0.000310696 0.001139559 19 1 0.000148910 -0.000230417 -0.000406978 20 6 -0.000090486 -0.000172333 0.000679078 21 8 0.000620471 -0.000041815 -0.000571926 22 6 -0.000058571 0.000206465 0.000086124 23 8 -0.000078536 -0.000001108 -0.000088707 ------------------------------------------------------------------- Cartesian Forces: Max 0.002527833 RMS 0.000720317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002045736 RMS 0.000337669 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 16 29 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 --- -0.06124 -0.00095 0.00144 0.00754 0.00859 Eigenvalues --- 0.01126 0.01315 0.01387 0.01909 0.02183 Eigenvalues --- 0.02504 0.03081 0.03172 0.03292 0.03510 Eigenvalues --- 0.03609 0.03632 0.03735 0.03840 0.04048 Eigenvalues --- 0.04243 0.04466 0.04693 0.05132 0.05697 Eigenvalues --- 0.06045 0.06607 0.06759 0.07227 0.07526 Eigenvalues --- 0.08702 0.09866 0.10281 0.10493 0.10874 Eigenvalues --- 0.11804 0.14076 0.15301 0.17227 0.22757 Eigenvalues --- 0.26500 0.28740 0.29377 0.30793 0.31741 Eigenvalues --- 0.31946 0.32124 0.32282 0.32372 0.32456 Eigenvalues --- 0.32969 0.33339 0.33976 0.35094 0.36164 Eigenvalues --- 0.37616 0.40481 0.42688 0.46135 0.50502 Eigenvalues --- 0.57723 1.10521 1.11652 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D69 D32 1 0.59878 0.52505 -0.15823 -0.14517 0.14279 A33 D79 D5 D80 D31 1 -0.13721 0.13681 -0.12274 0.12170 0.10936 RFO step: Lambda0=3.380926051D-06 Lambda=-2.68147581D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12124950 RMS(Int)= 0.00644208 Iteration 2 RMS(Cart)= 0.00974677 RMS(Int)= 0.00223705 Iteration 3 RMS(Cart)= 0.00004894 RMS(Int)= 0.00223684 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00223684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62622 0.00185 0.00000 0.03163 0.03168 2.65790 R2 2.64171 0.00033 0.00000 -0.00087 -0.00207 2.63965 R3 2.08063 -0.00005 0.00000 -0.00144 -0.00144 2.07919 R4 2.08344 -0.00020 0.00000 -0.00316 -0.00316 2.08028 R5 2.81601 -0.00022 0.00000 -0.00550 -0.00455 2.81146 R6 4.13462 0.00021 0.00000 -0.03998 -0.03864 4.09598 R7 2.63045 0.00205 0.00000 0.02835 0.02717 2.65762 R8 2.08335 -0.00004 0.00000 -0.00020 -0.00020 2.08315 R9 2.81889 -0.00040 0.00000 -0.00948 -0.00936 2.80953 R10 4.04926 0.00086 0.00000 0.07691 0.07547 4.12472 R11 2.08008 0.00002 0.00000 0.00007 0.00007 2.08015 R12 2.12031 0.00002 0.00000 0.00172 0.00172 2.12203 R13 2.12859 0.00004 0.00000 -0.00129 -0.00129 2.12730 R14 2.87609 0.00062 0.00000 0.00927 0.01062 2.88671 R15 2.12149 0.00006 0.00000 0.00030 0.00030 2.12180 R16 2.12772 0.00007 0.00000 0.00078 0.00078 2.12850 R17 2.66076 -0.00044 0.00000 0.00203 0.00235 2.66311 R18 2.66499 -0.00030 0.00000 -0.00527 -0.00473 2.66026 R19 2.66142 -0.00071 0.00000 -0.01498 -0.01560 2.64582 R20 2.06724 -0.00011 0.00000 -0.00623 -0.00623 2.06101 R21 2.82057 -0.00034 0.00000 -0.01143 -0.01177 2.80880 R22 2.06315 0.00006 0.00000 0.00504 0.00504 2.06818 R23 2.80959 -0.00009 0.00000 0.00281 0.00284 2.81243 R24 2.30655 -0.00023 0.00000 0.00007 0.00007 2.30662 R25 2.30660 0.00002 0.00000 0.00056 0.00056 2.30717 A1 2.06800 -0.00038 0.00000 -0.01666 -0.01684 2.05116 A2 2.10499 0.00034 0.00000 0.00814 0.00820 2.11319 A3 2.09772 0.00002 0.00000 0.00620 0.00587 2.10359 A4 2.09453 -0.00022 0.00000 -0.00984 -0.01113 2.08339 A5 2.09654 0.00030 0.00000 0.00806 0.00907 2.10560 A6 1.69185 0.00044 0.00000 -0.00322 -0.00410 1.68775 A7 2.03327 -0.00006 0.00000 -0.00903 -0.00882 2.02445 A8 1.70755 0.00016 0.00000 0.01427 0.01786 1.72541 A9 1.63298 -0.00065 0.00000 0.01947 0.01586 1.64884 A10 2.10156 -0.00028 0.00000 -0.03458 -0.03721 2.06435 A11 2.08426 0.00038 0.00000 0.02414 0.02695 2.11121 A12 1.66808 0.00052 0.00000 0.07923 0.07800 1.74609 A13 2.02314 -0.00001 0.00000 0.00945 0.01005 2.03320 A14 1.71077 0.00007 0.00000 0.01991 0.02504 1.73581 A15 1.69482 -0.00083 0.00000 -0.10014 -0.10405 1.59078 A16 2.06104 -0.00026 0.00000 -0.00056 -0.00194 2.05911 A17 2.10283 -0.00024 0.00000 -0.01623 -0.01595 2.08689 A18 2.10560 0.00051 0.00000 0.01712 0.01787 2.12348 A19 1.92219 -0.00009 0.00000 -0.00173 -0.00078 1.92141 A20 1.86857 0.00000 0.00000 0.01769 0.01797 1.88654 A21 1.98654 -0.00002 0.00000 -0.01318 -0.01535 1.97119 A22 1.86096 0.00000 0.00000 -0.00575 -0.00607 1.85489 A23 1.92014 0.00009 0.00000 -0.00416 -0.00540 1.91475 A24 1.90042 0.00004 0.00000 0.00829 0.01079 1.91121 A25 1.97887 0.00015 0.00000 0.00791 0.00663 1.98550 A26 1.92262 -0.00013 0.00000 -0.00854 -0.00841 1.91421 A27 1.88067 -0.00013 0.00000 -0.00940 -0.00872 1.87195 A28 1.91893 0.00001 0.00000 -0.00160 -0.00238 1.91655 A29 1.90523 -0.00001 0.00000 -0.00203 -0.00042 1.90481 A30 1.85277 0.00010 0.00000 0.01406 0.01383 1.86660 A31 1.88438 -0.00015 0.00000 -0.00493 -0.00499 1.87939 A32 1.88663 -0.00006 0.00000 -0.02018 -0.03022 1.85640 A33 1.54578 -0.00005 0.00000 0.02681 0.03073 1.57651 A34 1.77071 -0.00004 0.00000 -0.05866 -0.05457 1.71614 A35 2.19921 0.00009 0.00000 0.00114 0.00058 2.19979 A36 1.86383 -0.00011 0.00000 -0.00213 -0.00169 1.86213 A37 2.09313 0.00011 0.00000 0.02634 0.02594 2.11907 A38 1.86575 0.00036 0.00000 0.03226 0.02252 1.88827 A39 1.55275 -0.00027 0.00000 -0.06635 -0.06195 1.49080 A40 1.71784 0.00002 0.00000 0.08604 0.08868 1.80652 A41 2.20555 -0.00011 0.00000 -0.00680 -0.00754 2.19801 A42 1.87113 0.00011 0.00000 0.00522 0.00491 1.87604 A43 2.11083 -0.00005 0.00000 -0.01730 -0.01677 2.09406 A44 1.90296 0.00022 0.00000 0.00609 0.00489 1.90786 A45 2.03066 -0.00031 0.00000 -0.01050 -0.01011 2.02055 A46 2.34956 0.00009 0.00000 0.00450 0.00476 2.35432 A47 1.90223 -0.00007 0.00000 -0.00315 -0.00359 1.89863 A48 2.02766 -0.00010 0.00000 0.00293 0.00315 2.03081 A49 2.35326 0.00017 0.00000 0.00011 0.00026 2.35352 D1 -2.93489 -0.00010 0.00000 -0.03566 -0.03375 -2.96865 D2 0.58103 -0.00013 0.00000 -0.00075 -0.00002 0.58102 D3 -1.13321 0.00030 0.00000 -0.02334 -0.01811 -1.15132 D4 0.03797 -0.00019 0.00000 -0.05072 -0.05085 -0.01288 D5 -2.72928 -0.00022 0.00000 -0.01580 -0.01711 -2.74640 D6 1.83966 0.00022 0.00000 -0.03839 -0.03520 1.80445 D7 -0.00071 -0.00004 0.00000 0.00229 0.00224 0.00153 D8 2.96488 0.00003 0.00000 0.00618 0.00404 2.96893 D9 -2.97430 0.00002 0.00000 0.01708 0.01899 -2.95531 D10 -0.00871 0.00008 0.00000 0.02097 0.02079 0.01208 D11 -0.53480 -0.00010 0.00000 -0.02816 -0.02913 -0.56393 D12 -2.69351 -0.00013 0.00000 -0.02530 -0.02440 -2.71791 D13 1.57574 -0.00011 0.00000 -0.03226 -0.03157 1.54416 D14 2.96843 -0.00009 0.00000 0.00591 0.00417 2.97260 D15 0.80972 -0.00012 0.00000 0.00877 0.00890 0.81862 D16 -1.20421 -0.00010 0.00000 0.00181 0.00173 -1.20249 D17 1.21293 0.00007 0.00000 -0.01888 -0.02267 1.19025 D18 -0.94579 0.00004 0.00000 -0.01602 -0.01794 -0.96373 D19 -2.95972 0.00007 0.00000 -0.02298 -0.02511 -2.98484 D20 0.92900 0.00044 0.00000 0.19276 0.19552 1.12452 D21 -3.12181 0.00031 0.00000 0.16778 0.16922 -2.95258 D22 -1.00745 0.00021 0.00000 0.14537 0.14502 -0.86243 D23 3.05285 0.00035 0.00000 0.18507 0.18708 -3.04325 D24 -0.99796 0.00022 0.00000 0.16009 0.16078 -0.83717 D25 1.11640 0.00012 0.00000 0.13768 0.13658 1.25297 D26 -1.18176 0.00019 0.00000 0.18153 0.18402 -0.99774 D27 1.05062 0.00005 0.00000 0.15655 0.15773 1.20834 D28 -3.11821 -0.00004 0.00000 0.13415 0.13352 -2.98470 D29 2.96711 -0.00004 0.00000 0.01240 0.00958 2.97669 D30 0.00181 -0.00003 0.00000 0.01201 0.01133 0.01314 D31 -0.59516 0.00019 0.00000 0.01211 0.01127 -0.58390 D32 2.72272 0.00020 0.00000 0.01172 0.01302 2.73575 D33 1.17468 -0.00039 0.00000 -0.05253 -0.05748 1.11719 D34 -1.79062 -0.00038 0.00000 -0.05292 -0.05573 -1.84635 D35 2.75564 -0.00014 0.00000 -0.05337 -0.05494 2.70069 D36 -1.51085 -0.00019 0.00000 -0.05129 -0.05253 -1.56338 D37 0.59002 -0.00016 0.00000 -0.03676 -0.03614 0.55388 D38 -0.78831 0.00002 0.00000 -0.06424 -0.06446 -0.85277 D39 1.22839 -0.00004 0.00000 -0.06215 -0.06205 1.16634 D40 -2.95392 -0.00001 0.00000 -0.04762 -0.04566 -2.99958 D41 1.00113 -0.00034 0.00000 -0.09200 -0.08834 0.91279 D42 3.01783 -0.00039 0.00000 -0.08992 -0.08593 2.93190 D43 -1.16448 -0.00036 0.00000 -0.07539 -0.06954 -1.23402 D44 -1.08437 0.00027 0.00000 0.20830 0.20749 -0.87688 D45 2.97137 0.00021 0.00000 0.20097 0.20193 -3.10989 D46 0.87220 0.00011 0.00000 0.17333 0.17452 1.04672 D47 3.07252 0.00043 0.00000 0.22195 0.21936 -2.99131 D48 0.84507 0.00037 0.00000 0.21462 0.21380 1.05887 D49 -1.25410 0.00027 0.00000 0.18698 0.18639 -1.06771 D50 1.02105 0.00061 0.00000 0.23035 0.22692 1.24797 D51 -1.20640 0.00055 0.00000 0.22302 0.22137 -0.98503 D52 2.97762 0.00045 0.00000 0.19539 0.19395 -3.11162 D53 -0.03552 0.00014 0.00000 0.04182 0.04242 0.00690 D54 2.12521 0.00009 0.00000 0.03517 0.03439 2.15960 D55 -2.13216 0.00021 0.00000 0.05003 0.04948 -2.08268 D56 -2.20224 0.00021 0.00000 0.05710 0.05863 -2.14361 D57 -0.04151 0.00016 0.00000 0.05044 0.05060 0.00909 D58 1.98431 0.00028 0.00000 0.06530 0.06568 2.05000 D59 2.04736 0.00014 0.00000 0.06159 0.06279 2.11014 D60 -2.07510 0.00009 0.00000 0.05493 0.05476 -2.02034 D61 -0.04928 0.00021 0.00000 0.06979 0.06984 0.02056 D62 0.01337 -0.00013 0.00000 -0.05223 -0.05044 -0.03707 D63 -3.12566 -0.00027 0.00000 -0.08348 -0.08050 3.07703 D64 -0.00097 0.00012 0.00000 0.03088 0.02911 0.02814 D65 -3.13495 0.00018 0.00000 0.04313 0.04071 -3.09425 D66 0.08499 -0.00035 0.00000 -0.22160 -0.22047 -0.13548 D67 -1.68749 -0.00024 0.00000 -0.15683 -0.15349 -1.84098 D68 1.91301 -0.00014 0.00000 -0.11034 -0.10805 1.80496 D69 1.86218 -0.00042 0.00000 -0.20179 -0.20402 1.65816 D70 0.08970 -0.00031 0.00000 -0.13702 -0.13704 -0.04734 D71 -2.59299 -0.00021 0.00000 -0.09053 -0.09160 -2.68459 D72 -1.80817 -0.00023 0.00000 -0.14543 -0.14629 -1.95446 D73 2.70253 -0.00012 0.00000 -0.08066 -0.07931 2.62323 D74 0.01985 -0.00002 0.00000 -0.03417 -0.03386 -0.01402 D75 -1.99494 0.00021 0.00000 0.10166 0.10796 -1.88698 D76 1.14343 0.00039 0.00000 0.14097 0.14613 1.28956 D77 -0.02116 0.00009 0.00000 0.05439 0.05313 0.03197 D78 3.11720 0.00026 0.00000 0.09370 0.09131 -3.07467 D79 2.63015 0.00027 0.00000 0.09823 0.09895 2.72910 D80 -0.51467 0.00044 0.00000 0.13754 0.13713 -0.37754 D81 1.91970 0.00037 0.00000 0.07307 0.06785 1.98755 D82 -1.23152 0.00029 0.00000 0.05759 0.05320 -1.17832 D83 -0.01241 -0.00006 0.00000 0.00341 0.00420 -0.00821 D84 3.11955 -0.00014 0.00000 -0.01207 -0.01044 3.10910 D85 -2.72511 0.00005 0.00000 0.04399 0.04398 -2.68113 D86 0.40685 -0.00002 0.00000 0.02850 0.02933 0.43618 Item Value Threshold Converged? Maximum Force 0.002046 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.566924 0.001800 NO RMS Displacement 0.125015 0.001200 NO Predicted change in Energy=-2.710034D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.167716 -2.506621 0.088639 2 6 0 -0.793314 -2.602921 0.371467 3 6 0 -1.870439 -0.125440 0.206069 4 6 0 -2.721347 -1.226925 0.004776 5 1 0 -2.744988 -3.387297 -0.230331 6 1 0 -3.747704 -1.102790 -0.373207 7 1 0 -2.259884 0.882263 -0.013142 8 1 0 -0.291042 -3.578527 0.283388 9 6 0 -0.730171 -0.203449 1.156907 10 1 0 0.066563 0.532005 0.864861 11 1 0 -1.098448 0.116596 2.171394 12 6 0 -0.128424 -1.604338 1.251348 13 1 0 0.968637 -1.563928 1.015727 14 1 0 -0.223350 -1.976380 2.310239 15 8 0 -1.721559 -1.538337 -3.162484 16 6 0 -0.525004 -0.367841 -1.495479 17 6 0 -0.092291 -1.699154 -1.469684 18 1 0 0.050521 0.500303 -1.172070 19 1 0 0.898266 -2.046708 -1.160175 20 6 0 -1.533152 -0.267598 -2.583060 21 8 0 -2.178443 0.642428 -3.078378 22 6 0 -0.841994 -2.433644 -2.524874 23 8 0 -0.837911 -3.580358 -2.943955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406502 0.000000 3 C 2.402538 2.706560 0.000000 4 C 1.396840 2.396902 1.406354 0.000000 5 H 1.100261 2.187793 3.405142 2.173256 0.000000 6 H 2.163425 3.396079 2.194288 1.100768 2.498965 7 H 3.391665 3.800692 1.102355 2.159153 4.302516 8 H 2.169981 1.100837 3.797931 3.393235 2.514424 9 C 2.917591 2.525544 1.486737 2.517874 4.015073 10 H 3.850685 3.287946 2.149004 3.406762 4.946231 11 H 3.516031 3.275457 2.125336 3.022100 4.555946 12 C 2.514900 1.487763 2.512839 2.901660 3.495815 13 H 3.403656 2.144539 3.284074 3.840778 4.320688 14 H 2.999537 2.115715 3.250601 3.480924 3.847576 15 O 3.421467 3.805757 3.655899 3.335879 3.614358 16 C 3.127669 2.924561 2.182709 2.795123 3.955508 17 C 2.718045 2.167502 2.906292 3.051061 3.379738 18 H 3.943546 3.567150 2.445590 3.471532 4.880080 19 H 3.342350 2.348774 3.636429 3.889827 3.991878 20 C 3.543144 3.838010 2.813043 3.004831 4.091015 21 O 4.466164 4.934805 3.387046 3.646240 4.966994 22 C 2.931436 2.901691 3.720693 3.374502 3.129819 23 O 3.481081 3.456790 4.788030 4.216752 3.322344 6 7 8 9 10 6 H 0.000000 7 H 2.506729 0.000000 8 H 4.302198 4.884969 0.000000 9 C 3.500795 2.210838 3.513834 0.000000 10 H 4.330589 2.511160 4.166830 1.122929 0.000000 11 H 3.870460 2.589861 4.227340 1.125718 1.799123 12 C 3.998739 3.510732 2.204726 1.527583 2.179760 13 H 4.938184 4.179207 2.486307 2.181006 2.286796 14 H 4.514988 4.209205 2.584489 2.174931 2.909495 15 O 3.474915 4.008423 4.252386 4.628381 4.868594 16 C 3.490765 2.601902 3.677990 2.665383 2.594394 17 C 3.862636 3.672014 2.577752 3.089176 3.233173 18 H 4.199358 2.612849 4.344177 2.555167 2.037241 19 H 4.805761 4.457405 2.417601 3.379095 3.382642 20 C 3.238091 2.907713 4.552099 3.825734 3.884149 21 O 3.581385 3.075683 5.716661 4.555287 4.538875 22 C 3.852791 4.394821 3.082310 4.306017 4.594655 23 O 4.605864 5.525094 3.273349 5.313398 5.677737 11 12 13 14 15 11 H 0.000000 12 C 2.179230 0.000000 13 H 2.903888 1.122806 0.000000 14 H 2.272800 1.126355 1.807404 0.000000 15 O 5.619371 4.693011 4.969432 5.690976 0.000000 16 C 3.742923 3.038298 3.157173 4.142689 2.362353 17 C 4.191271 2.722924 2.705757 3.792341 2.354984 18 H 3.556137 3.214730 3.144907 4.281989 3.355305 19 H 4.445908 2.658050 2.229928 3.647841 3.336340 20 C 4.789719 4.296838 4.570633 5.346016 1.409258 21 O 5.385444 5.291225 5.615498 6.302201 2.229698 22 C 5.350180 3.931511 4.070705 4.895929 1.407749 23 O 6.316815 4.691333 4.796738 5.527838 2.235719 16 17 18 19 20 16 C 0.000000 17 C 1.400107 0.000000 18 H 1.090640 2.224091 0.000000 19 H 2.226369 1.094436 2.684413 0.000000 20 C 1.486353 2.316255 2.255789 3.331910 0.000000 21 O 2.502014 3.524618 2.936408 4.514099 1.220610 22 C 2.329738 1.488273 3.351821 2.245133 2.274388 23 O 3.537833 2.503668 4.536594 2.923742 3.404113 21 22 23 21 O 0.000000 22 C 3.399218 0.000000 23 O 4.432495 1.220901 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 0.954809 -0.857004 1.393499 2 6 0 1.405095 -1.355862 0.157931 3 6 0 1.237244 1.330592 0.441218 4 6 0 0.870012 0.529809 1.537448 5 1 0 0.517838 -1.525214 2.150551 6 1 0 0.371396 0.954634 2.422092 7 1 0 1.024709 2.411191 0.489396 8 1 0 1.329426 -2.434474 -0.048745 9 6 0 2.320213 0.908339 -0.485748 10 1 0 2.172240 1.382089 -1.493038 11 1 0 3.295165 1.307802 -0.089342 12 6 0 2.415100 -0.608585 -0.638878 13 1 0 2.323906 -0.888104 -1.722505 14 1 0 3.431644 -0.951487 -0.295756 15 8 0 -2.155924 -0.015867 0.243603 16 6 0 -0.289286 0.728760 -0.998131 17 6 0 -0.280206 -0.671137 -1.020617 18 1 0 0.151183 1.385439 -1.749301 19 1 0 0.133999 -1.298082 -1.816333 20 6 0 -1.489626 1.135495 -0.221603 21 8 0 -2.013511 2.201618 0.059135 22 6 0 -1.460432 -1.138597 -0.243764 23 8 0 -1.936695 -2.230083 0.025369 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2477953 0.8472774 0.6487050 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.6980920231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998581 -0.048624 -0.007840 -0.020235 Ang= -6.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.493997145962E-01 A.U. after 15 cycles NFock= 14 Conv=0.85D-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 0.017037847 0.002678958 0.001510953 2 6 -0.017040795 -0.001521360 -0.003160393 3 6 -0.013656918 -0.008446849 -0.002317720 4 6 0.011852749 0.009505407 0.001519148 5 1 0.000796924 -0.000095329 0.001086888 6 1 0.000953184 0.002260944 0.000742813 7 1 0.001887343 0.000675602 -0.001093535 8 1 0.000469560 -0.000727869 -0.000734318 9 6 0.000767290 -0.004858990 0.001938593 10 1 -0.000039481 0.000467470 0.001793419 11 1 -0.000204604 -0.000864028 -0.000019521 12 6 -0.001747256 0.002716086 0.001003598 13 1 -0.000086295 0.000205484 0.000907514 14 1 0.000510791 0.000582430 -0.000091382 15 8 0.000552030 -0.000877708 -0.000087835 16 6 -0.006239100 0.000919791 -0.002122183 17 6 0.008615608 -0.007739371 0.002634083 18 1 -0.000621122 0.001893622 -0.000868771 19 1 0.000528195 0.000080638 -0.000849757 20 6 -0.002008094 0.003541305 -0.002756435 21 8 -0.000940602 0.000788800 0.001073388 22 6 -0.001114762 -0.002083293 -0.000868131 23 8 -0.000272491 0.000898260 0.000759583 ------------------------------------------------------------------- Cartesian Forces: Max 0.017040795 RMS 0.004481209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017344432 RMS 0.002336699 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 15 26 27 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 --- -0.06158 -0.00085 0.00368 0.00631 0.00810 Eigenvalues --- 0.01133 0.01288 0.01380 0.01918 0.02223 Eigenvalues --- 0.02495 0.03067 0.03118 0.03298 0.03514 Eigenvalues --- 0.03598 0.03618 0.03725 0.03839 0.04027 Eigenvalues --- 0.04218 0.04450 0.04664 0.05096 0.05633 Eigenvalues --- 0.06175 0.06476 0.06742 0.07211 0.07494 Eigenvalues --- 0.08674 0.09793 0.10214 0.10566 0.10950 Eigenvalues --- 0.11808 0.14082 0.15285 0.17180 0.22909 Eigenvalues --- 0.26496 0.28844 0.29390 0.30800 0.31773 Eigenvalues --- 0.31948 0.32159 0.32282 0.32373 0.32466 Eigenvalues --- 0.33140 0.33437 0.34024 0.35090 0.36385 Eigenvalues --- 0.37629 0.40843 0.43172 0.46128 0.51327 Eigenvalues --- 0.58518 1.10527 1.11657 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D69 D32 1 -0.59317 -0.54654 0.14676 0.13882 -0.13786 A33 D79 D80 D67 D5 1 0.13426 -0.13339 -0.12691 -0.12553 0.11160 RFO step: Lambda0=1.209686460D-04 Lambda=-3.90030265D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08362063 RMS(Int)= 0.00361749 Iteration 2 RMS(Cart)= 0.00478821 RMS(Int)= 0.00081205 Iteration 3 RMS(Cart)= 0.00000935 RMS(Int)= 0.00081202 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00081202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65790 -0.01666 0.00000 -0.05429 -0.05419 2.60371 R2 2.63965 0.00113 0.00000 0.00577 0.00547 2.64512 R3 2.07919 -0.00066 0.00000 0.00136 0.00136 2.08055 R4 2.08028 0.00092 0.00000 0.00189 0.00189 2.08217 R5 2.81146 0.00159 0.00000 0.00433 0.00410 2.81556 R6 4.09598 0.00038 0.00000 0.05673 0.05623 4.15222 R7 2.65762 -0.01734 0.00000 -0.04136 -0.04171 2.61592 R8 2.08315 0.00017 0.00000 0.00074 0.00074 2.08389 R9 2.80953 0.00229 0.00000 0.01440 0.01540 2.82492 R10 4.12472 0.00017 0.00000 -0.12467 -0.12456 4.00016 R11 2.08015 -0.00089 0.00000 -0.00035 -0.00035 2.07980 R12 2.12203 -0.00019 0.00000 0.00031 0.00031 2.12234 R13 2.12730 -0.00020 0.00000 -0.00177 -0.00177 2.12553 R14 2.88671 -0.00254 0.00000 -0.01225 -0.01142 2.87529 R15 2.12180 -0.00027 0.00000 -0.00270 -0.00270 2.11909 R16 2.12850 -0.00032 0.00000 0.00113 0.00113 2.12963 R17 2.66311 0.00221 0.00000 -0.00097 -0.00057 2.66254 R18 2.66026 0.00202 0.00000 0.00438 0.00462 2.66488 R19 2.64582 0.00654 0.00000 0.00228 0.00133 2.64714 R20 2.06101 0.00092 0.00000 0.00777 0.00777 2.06878 R21 2.80880 0.00207 0.00000 0.01345 0.01344 2.82224 R22 2.06818 0.00021 0.00000 -0.00356 -0.00356 2.06463 R23 2.81243 0.00118 0.00000 -0.00246 -0.00269 2.80974 R24 2.30662 0.00065 0.00000 -0.00097 -0.00097 2.30564 R25 2.30717 -0.00111 0.00000 -0.00109 -0.00109 2.30608 A1 2.05116 0.00260 0.00000 0.00831 0.00768 2.05883 A2 2.11319 -0.00213 0.00000 0.00104 0.00060 2.11379 A3 2.10359 -0.00033 0.00000 0.00069 0.00007 2.10366 A4 2.08339 0.00159 0.00000 0.03101 0.02984 2.11323 A5 2.10560 -0.00230 0.00000 -0.03466 -0.03492 2.07069 A6 1.68775 -0.00288 0.00000 -0.03322 -0.03202 1.65573 A7 2.02445 0.00052 0.00000 0.01137 0.01293 2.03738 A8 1.72541 -0.00111 0.00000 -0.03048 -0.02963 1.69578 A9 1.64884 0.00451 0.00000 0.04372 0.04158 1.69042 A10 2.06435 0.00191 0.00000 0.02025 0.02000 2.08435 A11 2.11121 -0.00264 0.00000 -0.02446 -0.02498 2.08623 A12 1.74609 -0.00322 0.00000 -0.02428 -0.02352 1.72257 A13 2.03320 0.00063 0.00000 -0.00545 -0.00500 2.02820 A14 1.73581 -0.00124 0.00000 -0.00334 -0.00286 1.73295 A15 1.59078 0.00467 0.00000 0.05049 0.04980 1.64057 A16 2.05911 0.00249 0.00000 0.01681 0.01617 2.07527 A17 2.08689 0.00124 0.00000 0.02082 0.02111 2.10800 A18 2.12348 -0.00364 0.00000 -0.03389 -0.03382 2.08965 A19 1.92141 0.00071 0.00000 -0.00266 -0.00166 1.91975 A20 1.88654 -0.00007 0.00000 0.00266 0.00292 1.88947 A21 1.97119 -0.00003 0.00000 0.00655 0.00444 1.97563 A22 1.85489 -0.00027 0.00000 -0.00463 -0.00494 1.84995 A23 1.91475 -0.00019 0.00000 -0.00214 -0.00191 1.91284 A24 1.91121 -0.00018 0.00000 -0.00038 0.00062 1.91183 A25 1.98550 -0.00063 0.00000 0.00281 -0.00077 1.98473 A26 1.91421 0.00089 0.00000 0.01411 0.01485 1.92906 A27 1.87195 0.00028 0.00000 -0.01380 -0.01245 1.85950 A28 1.91655 0.00007 0.00000 0.00401 0.00525 1.92181 A29 1.90481 -0.00019 0.00000 -0.00639 -0.00573 1.89908 A30 1.86660 -0.00042 0.00000 -0.00160 -0.00205 1.86455 A31 1.87939 0.00226 0.00000 0.00487 0.00497 1.88435 A32 1.85640 -0.00075 0.00000 0.01654 0.01441 1.87081 A33 1.57651 0.00018 0.00000 0.01933 0.01953 1.59604 A34 1.71614 -0.00006 0.00000 0.00853 0.01028 1.72642 A35 2.19979 -0.00003 0.00000 -0.00197 -0.00268 2.19711 A36 1.86213 0.00119 0.00000 0.00625 0.00614 1.86827 A37 2.11907 -0.00094 0.00000 -0.02711 -0.02734 2.09172 A38 1.88827 -0.00153 0.00000 0.00280 0.00049 1.88876 A39 1.49080 0.00148 0.00000 -0.01430 -0.01260 1.47820 A40 1.80652 -0.00006 0.00000 -0.04807 -0.04785 1.75868 A41 2.19801 0.00099 0.00000 0.02375 0.02238 2.22039 A42 1.87604 -0.00139 0.00000 -0.00425 -0.00364 1.87240 A43 2.09406 0.00051 0.00000 0.01055 0.00935 2.10341 A44 1.90786 -0.00204 0.00000 -0.00922 -0.00944 1.89841 A45 2.02055 0.00195 0.00000 0.01423 0.01432 2.03487 A46 2.35432 0.00011 0.00000 -0.00466 -0.00459 2.34974 A47 1.89863 -0.00001 0.00000 0.00265 0.00211 1.90074 A48 2.03081 0.00013 0.00000 -0.00292 -0.00264 2.02817 A49 2.35352 -0.00011 0.00000 0.00023 0.00050 2.35402 D1 -2.96865 0.00014 0.00000 0.04550 0.04642 -2.92223 D2 0.58102 0.00054 0.00000 0.02114 0.02105 0.60207 D3 -1.15132 -0.00251 0.00000 -0.00249 -0.00142 -1.15273 D4 -0.01288 0.00101 0.00000 0.10618 0.10686 0.09398 D5 -2.74640 0.00141 0.00000 0.08181 0.08149 -2.66491 D6 1.80445 -0.00164 0.00000 0.05819 0.05902 1.86348 D7 0.00153 0.00011 0.00000 0.04476 0.04494 0.04646 D8 2.96893 0.00032 0.00000 0.06478 0.06528 3.03421 D9 -2.95531 -0.00055 0.00000 -0.01560 -0.01519 -2.97050 D10 0.01208 -0.00034 0.00000 0.00442 0.00516 0.01724 D11 -0.56393 0.00060 0.00000 -0.10797 -0.10734 -0.67127 D12 -2.71791 0.00028 0.00000 -0.12600 -0.12521 -2.84312 D13 1.54416 0.00016 0.00000 -0.12387 -0.12353 1.42063 D14 2.97260 0.00072 0.00000 -0.13642 -0.13604 2.83656 D15 0.81862 0.00040 0.00000 -0.15445 -0.15392 0.66471 D16 -1.20249 0.00028 0.00000 -0.15232 -0.15224 -1.35472 D17 1.19025 -0.00045 0.00000 -0.12668 -0.12699 1.06326 D18 -0.96373 -0.00077 0.00000 -0.14472 -0.14486 -1.10859 D19 -2.98484 -0.00089 0.00000 -0.14259 -0.14318 -3.12802 D20 1.12452 -0.00219 0.00000 -0.08268 -0.08166 1.04286 D21 -2.95258 -0.00083 0.00000 -0.06204 -0.06220 -3.01478 D22 -0.86243 0.00003 0.00000 -0.05665 -0.05627 -0.91870 D23 -3.04325 -0.00152 0.00000 -0.06596 -0.06429 -3.10755 D24 -0.83717 -0.00017 0.00000 -0.04533 -0.04483 -0.88201 D25 1.25297 0.00070 0.00000 -0.03994 -0.03890 1.21407 D26 -0.99774 -0.00021 0.00000 -0.05000 -0.04775 -1.04549 D27 1.20834 0.00115 0.00000 -0.02937 -0.02829 1.18005 D28 -2.98470 0.00202 0.00000 -0.02398 -0.02236 -3.00706 D29 2.97669 -0.00044 0.00000 0.00742 0.00750 2.98419 D30 0.01314 -0.00118 0.00000 -0.01894 -0.01835 -0.00521 D31 -0.58390 -0.00053 0.00000 -0.01944 -0.01933 -0.60323 D32 2.73575 -0.00127 0.00000 -0.04580 -0.04518 2.69056 D33 1.11719 0.00235 0.00000 0.01931 0.01888 1.13607 D34 -1.84635 0.00161 0.00000 -0.00705 -0.00697 -1.85332 D35 2.70069 0.00001 0.00000 -0.07448 -0.07472 2.62597 D36 -1.56338 0.00004 0.00000 -0.07993 -0.07987 -1.64326 D37 0.55388 -0.00025 0.00000 -0.07438 -0.07417 0.47971 D38 -0.85277 0.00024 0.00000 -0.09487 -0.09476 -0.94753 D39 1.16634 0.00026 0.00000 -0.10033 -0.09991 1.06643 D40 -2.99958 -0.00002 0.00000 -0.09477 -0.09421 -3.09379 D41 0.91279 0.00131 0.00000 -0.07342 -0.07306 0.83973 D42 2.93190 0.00134 0.00000 -0.07888 -0.07821 2.85369 D43 -1.23402 0.00105 0.00000 -0.07332 -0.07251 -1.30652 D44 -0.87688 -0.00025 0.00000 -0.07759 -0.07774 -0.95462 D45 -3.10989 -0.00011 0.00000 -0.08667 -0.08628 3.08702 D46 1.04672 0.00082 0.00000 -0.06338 -0.06324 0.98348 D47 -2.99131 -0.00092 0.00000 -0.09070 -0.09107 -3.08238 D48 1.05887 -0.00078 0.00000 -0.09978 -0.09962 0.95926 D49 -1.06771 0.00015 0.00000 -0.07649 -0.07657 -1.14428 D50 1.24797 -0.00235 0.00000 -0.09474 -0.09597 1.15200 D51 -0.98503 -0.00222 0.00000 -0.10382 -0.10452 -1.08955 D52 -3.11162 -0.00129 0.00000 -0.08053 -0.08147 3.09010 D53 0.00690 -0.00020 0.00000 0.12287 0.12341 0.13031 D54 2.15960 0.00056 0.00000 0.14643 0.14646 2.30606 D55 -2.08268 -0.00001 0.00000 0.14309 0.14364 -1.93904 D56 -2.14361 -0.00096 0.00000 0.12328 0.12384 -2.01977 D57 0.00909 -0.00020 0.00000 0.14684 0.14689 0.15598 D58 2.05000 -0.00077 0.00000 0.14350 0.14407 2.19407 D59 2.11014 -0.00043 0.00000 0.13031 0.13053 2.24067 D60 -2.02034 0.00033 0.00000 0.15387 0.15358 -1.86676 D61 0.02056 -0.00024 0.00000 0.15053 0.15076 0.17133 D62 -0.03707 0.00037 0.00000 0.00594 0.00628 -0.03079 D63 3.07703 0.00091 0.00000 0.01624 0.01692 3.09396 D64 0.02814 -0.00051 0.00000 0.00542 0.00510 0.03323 D65 -3.09425 -0.00085 0.00000 0.00710 0.00671 -3.08754 D66 -0.13548 0.00126 0.00000 0.09199 0.09363 -0.04185 D67 -1.84098 0.00008 0.00000 0.09830 0.10023 -1.74076 D68 1.80496 -0.00019 0.00000 0.03596 0.03741 1.84237 D69 1.65816 0.00088 0.00000 0.13005 0.13011 1.78826 D70 -0.04734 -0.00030 0.00000 0.13637 0.13670 0.08936 D71 -2.68459 -0.00056 0.00000 0.07402 0.07389 -2.61070 D72 -1.95446 0.00115 0.00000 0.07381 0.07409 -1.88037 D73 2.62323 -0.00002 0.00000 0.08012 0.08068 2.70391 D74 -0.01402 -0.00029 0.00000 0.01777 0.01787 0.00385 D75 -1.88698 0.00044 0.00000 -0.03788 -0.03669 -1.92367 D76 1.28956 -0.00027 0.00000 -0.05137 -0.05048 1.23908 D77 0.03197 -0.00008 0.00000 -0.01524 -0.01551 0.01645 D78 -3.07467 -0.00079 0.00000 -0.02874 -0.02930 -3.10397 D79 2.72910 0.00045 0.00000 -0.06064 -0.06015 2.66895 D80 -0.37754 -0.00026 0.00000 -0.07414 -0.07393 -0.45148 D81 1.98755 -0.00179 0.00000 -0.03534 -0.03644 1.95111 D82 -1.17832 -0.00136 0.00000 -0.03750 -0.03853 -1.21685 D83 -0.00821 0.00052 0.00000 -0.01492 -0.01474 -0.02296 D84 3.10910 0.00096 0.00000 -0.01708 -0.01683 3.09227 D85 -2.68113 0.00006 0.00000 -0.07774 -0.07734 -2.75847 D86 0.43618 0.00050 0.00000 -0.07990 -0.07942 0.35676 Item Value Threshold Converged? Maximum Force 0.017344 0.000450 NO RMS Force 0.002337 0.000300 NO Maximum Displacement 0.411606 0.001800 NO RMS Displacement 0.083165 0.001200 NO Predicted change in Energy=-2.455297D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.123975 -2.480503 0.040496 2 6 0 -0.788266 -2.615534 0.350418 3 6 0 -1.815116 -0.107198 0.184183 4 6 0 -2.657120 -1.187524 -0.016241 5 1 0 -2.726264 -3.347987 -0.270754 6 1 0 -3.689998 -1.018653 -0.356720 7 1 0 -2.188472 0.913049 -0.004899 8 1 0 -0.266297 -3.575843 0.211123 9 6 0 -0.680561 -0.226531 1.150220 10 1 0 0.166546 0.438533 0.831725 11 1 0 -1.023957 0.164938 2.147196 12 6 0 -0.176924 -1.653402 1.309825 13 1 0 0.941527 -1.678401 1.232848 14 1 0 -0.441162 -2.018588 2.342703 15 8 0 -1.755481 -1.600638 -3.135828 16 6 0 -0.582544 -0.341489 -1.520718 17 6 0 -0.071754 -1.645394 -1.486260 18 1 0 -0.028349 0.571373 -1.279811 19 1 0 0.917682 -1.958731 -1.144920 20 6 0 -1.639082 -0.312982 -2.575876 21 8 0 -2.365755 0.551261 -3.038109 22 6 0 -0.798747 -2.431929 -2.517551 23 8 0 -0.729122 -3.576488 -2.935076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377825 0.000000 3 C 2.397627 2.715474 0.000000 4 C 1.399735 2.380392 1.384285 0.000000 5 H 1.100980 2.162909 3.397039 2.176502 0.000000 6 H 2.178810 3.386756 2.153720 1.100581 2.522295 7 H 3.394468 3.812836 1.102747 2.152247 4.303060 8 H 2.163296 1.101839 3.798823 3.387004 2.517054 9 C 2.897468 2.521630 1.494885 2.488157 3.993439 10 H 3.793850 3.235837 2.155021 3.366927 4.890965 11 H 3.556204 3.318883 2.133872 3.029330 4.591838 12 C 2.467043 1.489933 2.518231 2.850767 3.445139 13 H 3.385613 2.156174 3.341774 3.840761 4.301282 14 H 2.888838 2.108560 3.193801 3.341520 3.717411 15 O 3.316471 3.757582 3.640933 3.273444 3.493465 16 C 3.064112 2.952076 2.116793 2.698720 3.898330 17 C 2.690725 2.197258 2.862820 3.009106 3.379749 18 H 3.930497 3.659439 2.407545 3.405990 4.863983 19 H 3.305924 2.361712 3.558493 3.827256 3.996566 20 C 3.432007 3.819532 2.773313 2.890148 3.963182 21 O 4.327569 4.898895 3.334657 3.498564 4.795035 22 C 2.881352 2.873859 3.706312 3.355391 3.098803 23 O 3.464221 3.423653 4.790108 4.236027 3.337574 6 7 8 9 10 6 H 0.000000 7 H 2.471807 0.000000 8 H 4.310846 4.887901 0.000000 9 C 3.457605 2.215116 3.503057 0.000000 10 H 4.290538 2.543858 4.085060 1.123094 0.000000 11 H 3.844250 2.558765 4.279705 1.124781 1.795165 12 C 3.939793 3.515892 2.216058 1.521540 2.173187 13 H 4.940952 4.247884 2.470435 2.178513 2.289738 14 H 4.340701 4.142321 2.645611 2.165824 2.947848 15 O 3.435768 4.038418 4.161872 4.627508 4.857353 16 C 3.386696 2.539799 3.682436 2.675207 2.589123 17 C 3.841921 3.636009 2.577904 3.055298 3.126114 18 H 4.097310 2.531457 4.413491 2.639523 2.124668 19 H 4.768199 4.381206 2.419858 3.289767 3.196592 20 C 3.103044 2.900846 4.505348 3.848380 3.928970 21 O 3.377587 3.059850 5.656697 4.581151 4.626107 22 C 3.876322 4.408359 3.006277 4.281389 4.515416 23 O 4.685854 5.556221 3.180059 5.283391 5.577759 11 12 13 14 15 11 H 0.000000 12 C 2.173711 0.000000 13 H 2.845533 1.121375 0.000000 14 H 2.268405 1.126952 1.805363 0.000000 15 O 5.618072 4.717887 5.134708 5.649462 0.000000 16 C 3.728929 3.146048 3.419394 4.214105 2.360046 17 C 4.169652 2.798074 2.901961 3.864802 2.357544 18 H 3.591769 3.417296 3.509358 4.472239 3.338475 19 H 4.372410 2.705025 2.394355 3.743469 3.352275 20 C 4.786878 4.362718 4.798988 5.341959 1.408954 21 O 5.370015 5.343786 5.843850 6.265886 2.238896 22 C 5.343623 3.954943 4.202601 4.890888 1.410195 23 O 6.317808 4.692800 4.874977 5.510438 2.235553 16 17 18 19 20 16 C 0.000000 17 C 1.400809 0.000000 18 H 1.094754 2.226783 0.000000 19 H 2.237717 1.092555 2.704551 0.000000 20 C 1.493466 2.327897 2.248628 3.360530 0.000000 21 O 2.505857 3.534965 2.924976 4.545898 1.220094 22 C 2.326018 1.486848 3.338463 2.248146 2.280241 23 O 3.533711 2.502064 4.520591 2.921260 3.406982 21 22 23 21 O 0.000000 22 C 3.409680 0.000000 23 O 4.441565 1.220324 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 0.885111 -0.755713 1.397137 2 6 0 1.381116 -1.348538 0.256550 3 6 0 1.214953 1.361090 0.320588 4 6 0 0.827469 0.642228 1.438325 5 1 0 0.436545 -1.357949 2.202282 6 1 0 0.348257 1.161536 2.282098 7 1 0 1.034039 2.448353 0.286194 8 1 0 1.263522 -2.429815 0.080309 9 6 0 2.329718 0.849965 -0.534242 10 1 0 2.180846 1.180136 -1.597333 11 1 0 3.286357 1.331879 -0.191120 12 6 0 2.476503 -0.663702 -0.485761 13 1 0 2.564953 -1.075991 -1.524835 14 1 0 3.434994 -0.918855 0.049227 15 8 0 -2.142911 -0.044482 0.246391 16 6 0 -0.299157 0.720363 -1.012736 17 6 0 -0.267478 -0.679940 -1.033047 18 1 0 0.075557 1.382199 -1.800168 19 1 0 0.197485 -1.319570 -1.786943 20 6 0 -1.495761 1.119600 -0.213242 21 8 0 -2.008071 2.184816 0.089220 22 6 0 -1.440461 -1.159581 -0.255376 23 8 0 -1.910848 -2.254901 0.005778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2628859 0.8584310 0.6498446 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8720938787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999829 0.017442 0.005844 -0.001859 Ang= 2.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.497105310930E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-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 -0.015518485 0.000468431 -0.002023642 2 6 0.012054836 -0.001651317 0.003335993 3 6 0.006063248 0.007790146 0.008280200 4 6 -0.009872243 -0.006359207 -0.001504691 5 1 -0.000110900 0.000690401 -0.001822771 6 1 -0.000536105 -0.001796345 -0.001449410 7 1 0.001312092 0.000776862 -0.000699846 8 1 -0.000427057 -0.000427058 0.000803565 9 6 0.001262823 0.001683597 -0.001252808 10 1 -0.000020742 0.000568393 0.000634460 11 1 -0.000927252 -0.000887899 0.000072883 12 6 0.002300003 0.000021429 0.000277506 13 1 0.000032767 0.000212766 -0.000583389 14 1 0.001010111 -0.000116338 0.000319593 15 8 -0.000129064 0.000927389 -0.000853432 16 6 -0.001934959 0.005170764 -0.004028368 17 6 0.005439525 -0.006376457 0.001181027 18 1 -0.000996110 -0.000028861 0.000737320 19 1 0.000993049 0.001531952 -0.001102278 20 6 0.001720515 -0.001435297 -0.000590511 21 8 -0.000507159 -0.000567594 0.000199078 22 6 -0.000764537 0.000336770 -0.000130870 23 8 -0.000444355 -0.000532527 0.000200390 ------------------------------------------------------------------- Cartesian Forces: Max 0.015518485 RMS 0.003555510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015319709 RMS 0.001797469 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 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 --- -0.06118 -0.00098 0.00420 0.00726 0.00916 Eigenvalues --- 0.01143 0.01298 0.01408 0.01943 0.02220 Eigenvalues --- 0.02489 0.03094 0.03135 0.03307 0.03506 Eigenvalues --- 0.03600 0.03638 0.03732 0.03854 0.04048 Eigenvalues --- 0.04245 0.04451 0.04676 0.05118 0.05637 Eigenvalues --- 0.06203 0.06489 0.06748 0.07214 0.07495 Eigenvalues --- 0.08711 0.09827 0.10238 0.10631 0.11009 Eigenvalues --- 0.11818 0.14092 0.15290 0.17177 0.23059 Eigenvalues --- 0.26497 0.28854 0.29452 0.30820 0.31787 Eigenvalues --- 0.31954 0.32172 0.32282 0.32373 0.32472 Eigenvalues --- 0.33170 0.33534 0.34054 0.35092 0.36375 Eigenvalues --- 0.37614 0.40884 0.43375 0.46064 0.51412 Eigenvalues --- 0.58966 1.10527 1.11657 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D71 D32 1 0.58972 0.54932 -0.14537 -0.14501 0.13180 D79 A33 D67 D80 D31 1 0.13050 -0.12972 0.12606 0.12425 0.10989 RFO step: Lambda0=1.269192690D-05 Lambda=-2.93375292D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09341301 RMS(Int)= 0.00340627 Iteration 2 RMS(Cart)= 0.00437808 RMS(Int)= 0.00116339 Iteration 3 RMS(Cart)= 0.00000695 RMS(Int)= 0.00116338 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00116338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60371 0.01532 0.00000 0.06140 0.06235 2.66606 R2 2.64512 -0.00122 0.00000 -0.02081 -0.01949 2.62562 R3 2.08055 0.00003 0.00000 -0.00574 -0.00574 2.07481 R4 2.08217 0.00007 0.00000 0.00219 0.00219 2.08436 R5 2.81556 0.00229 0.00000 0.00267 0.00225 2.81781 R6 4.15222 0.00161 0.00000 -0.10364 -0.10357 4.04865 R7 2.61592 0.01274 0.00000 0.04117 0.04145 2.65737 R8 2.08389 0.00039 0.00000 0.00072 0.00072 2.08461 R9 2.82492 0.00098 0.00000 -0.00514 -0.00523 2.81969 R10 4.00016 0.00351 0.00000 0.06443 0.06399 4.06414 R11 2.07980 0.00068 0.00000 -0.00216 -0.00216 2.07763 R12 2.12234 0.00014 0.00000 0.00049 0.00049 2.12283 R13 2.12553 0.00004 0.00000 0.00036 0.00036 2.12588 R14 2.87529 0.00240 0.00000 0.00468 0.00403 2.87932 R15 2.11909 0.00007 0.00000 -0.00166 -0.00166 2.11743 R16 2.12963 0.00009 0.00000 0.00099 0.00099 2.13062 R17 2.66254 -0.00003 0.00000 -0.00447 -0.00443 2.65811 R18 2.66488 0.00072 0.00000 -0.00378 -0.00357 2.66131 R19 2.64714 0.00512 0.00000 0.03400 0.03314 2.68028 R20 2.06878 -0.00037 0.00000 -0.00170 -0.00170 2.06709 R21 2.82224 -0.00035 0.00000 -0.00558 -0.00575 2.81649 R22 2.06463 0.00012 0.00000 -0.00076 -0.00076 2.06387 R23 2.80974 0.00066 0.00000 0.00731 0.00740 2.81713 R24 2.30564 -0.00018 0.00000 0.00021 0.00021 2.30585 R25 2.30608 0.00041 0.00000 0.00057 0.00057 2.30665 A1 2.05883 -0.00106 0.00000 -0.00674 -0.00711 2.05172 A2 2.11379 0.00120 0.00000 -0.00103 -0.00086 2.11292 A3 2.10366 -0.00019 0.00000 0.00610 0.00611 2.10977 A4 2.11323 -0.00043 0.00000 -0.01338 -0.01388 2.09935 A5 2.07069 0.00046 0.00000 -0.01125 -0.01257 2.05811 A6 1.65573 0.00099 0.00000 0.05538 0.05487 1.71060 A7 2.03738 0.00006 0.00000 0.00216 0.00203 2.03941 A8 1.69578 -0.00027 0.00000 -0.00088 0.00074 1.69652 A9 1.69042 -0.00099 0.00000 0.00474 0.00378 1.69420 A10 2.08435 -0.00111 0.00000 -0.00589 -0.00597 2.07837 A11 2.08623 0.00159 0.00000 0.02995 0.02910 2.11533 A12 1.72257 0.00040 0.00000 -0.02568 -0.02688 1.69569 A13 2.02820 -0.00007 0.00000 -0.00191 -0.00233 2.02587 A14 1.73295 0.00001 0.00000 -0.00887 -0.00740 1.72555 A15 1.64057 -0.00131 0.00000 -0.01549 -0.01577 1.62480 A16 2.07527 -0.00140 0.00000 -0.01367 -0.01487 2.06040 A17 2.10800 -0.00130 0.00000 -0.00641 -0.00591 2.10208 A18 2.08965 0.00265 0.00000 0.01957 0.02015 2.10980 A19 1.91975 -0.00005 0.00000 -0.00020 0.00035 1.92011 A20 1.88947 -0.00056 0.00000 -0.00020 0.00057 1.89004 A21 1.97563 0.00080 0.00000 -0.00467 -0.00685 1.96878 A22 1.84995 0.00025 0.00000 0.00460 0.00426 1.85421 A23 1.91284 -0.00027 0.00000 0.00310 0.00325 1.91608 A24 1.91183 -0.00020 0.00000 -0.00209 -0.00093 1.91090 A25 1.98473 0.00027 0.00000 -0.01282 -0.01617 1.96856 A26 1.92906 -0.00023 0.00000 0.01113 0.01243 1.94149 A27 1.85950 0.00016 0.00000 -0.00213 -0.00140 1.85810 A28 1.92181 0.00014 0.00000 0.00845 0.00903 1.93083 A29 1.89908 -0.00027 0.00000 -0.00036 0.00102 1.90009 A30 1.86455 -0.00009 0.00000 -0.00447 -0.00496 1.85959 A31 1.88435 0.00071 0.00000 0.00202 0.00168 1.88604 A32 1.87081 0.00044 0.00000 -0.01324 -0.01854 1.85227 A33 1.59604 -0.00082 0.00000 -0.03384 -0.03232 1.56372 A34 1.72642 0.00083 0.00000 0.06818 0.07026 1.79668 A35 2.19711 -0.00018 0.00000 -0.00613 -0.00599 2.19112 A36 1.86827 -0.00066 0.00000 -0.00079 -0.00047 1.86780 A37 2.09172 0.00072 0.00000 0.00066 0.00060 2.09232 A38 1.88876 -0.00046 0.00000 0.00923 0.00389 1.89265 A39 1.47820 0.00060 0.00000 0.07965 0.08244 1.56064 A40 1.75868 0.00031 0.00000 -0.06561 -0.06365 1.69503 A41 2.22039 -0.00029 0.00000 -0.02864 -0.02959 2.19080 A42 1.87240 -0.00065 0.00000 -0.01338 -0.01352 1.85888 A43 2.10341 0.00079 0.00000 0.02840 0.02919 2.13260 A44 1.89841 0.00063 0.00000 0.00591 0.00530 1.90371 A45 2.03487 -0.00085 0.00000 -0.00855 -0.00833 2.02654 A46 2.34974 0.00022 0.00000 0.00298 0.00320 2.35294 A47 1.90074 -0.00003 0.00000 0.00762 0.00741 1.90815 A48 2.02817 -0.00010 0.00000 -0.00240 -0.00233 2.02583 A49 2.35402 0.00013 0.00000 -0.00492 -0.00487 2.34915 D1 -2.92223 -0.00052 0.00000 -0.04554 -0.04462 -2.96684 D2 0.60207 -0.00079 0.00000 0.02063 0.02049 0.62256 D3 -1.15273 -0.00030 0.00000 -0.01436 -0.01245 -1.16519 D4 0.09398 -0.00104 0.00000 -0.06023 -0.05990 0.03408 D5 -2.66491 -0.00132 0.00000 0.00594 0.00520 -2.65970 D6 1.86348 -0.00083 0.00000 -0.02905 -0.02774 1.83573 D7 0.04646 -0.00031 0.00000 0.02042 0.02059 0.06705 D8 3.03421 -0.00047 0.00000 0.01831 0.01775 3.05196 D9 -2.97050 0.00011 0.00000 0.03555 0.03637 -2.93413 D10 0.01724 -0.00005 0.00000 0.03344 0.03353 0.05077 D11 -0.67127 0.00039 0.00000 -0.10700 -0.10717 -0.77844 D12 -2.84312 0.00019 0.00000 -0.11732 -0.11662 -2.95974 D13 1.42063 0.00032 0.00000 -0.11652 -0.11630 1.30433 D14 2.83656 0.00024 0.00000 -0.04044 -0.04097 2.79559 D15 0.66471 0.00004 0.00000 -0.05076 -0.05042 0.61429 D16 -1.35472 0.00017 0.00000 -0.04996 -0.05010 -1.40482 D17 1.06326 0.00107 0.00000 -0.04248 -0.04433 1.01893 D18 -1.10859 0.00087 0.00000 -0.05280 -0.05378 -1.16237 D19 -3.12802 0.00101 0.00000 -0.05200 -0.05346 3.10170 D20 1.04286 0.00012 0.00000 -0.13805 -0.13909 0.90378 D21 -3.01478 -0.00004 0.00000 -0.13982 -0.13887 3.12954 D22 -0.91870 0.00086 0.00000 -0.09789 -0.09891 -1.01761 D23 -3.10755 -0.00017 0.00000 -0.14071 -0.14118 3.03446 D24 -0.88201 -0.00033 0.00000 -0.14249 -0.14096 -1.02296 D25 1.21407 0.00057 0.00000 -0.10056 -0.10100 1.11307 D26 -1.04549 -0.00037 0.00000 -0.13769 -0.13815 -1.18364 D27 1.18005 -0.00054 0.00000 -0.13947 -0.13793 1.04212 D28 -3.00706 0.00037 0.00000 -0.09754 -0.09798 -3.10503 D29 2.98419 -0.00031 0.00000 -0.03969 -0.04042 2.94377 D30 -0.00521 0.00020 0.00000 -0.03530 -0.03520 -0.04041 D31 -0.60323 0.00069 0.00000 0.01506 0.01512 -0.58811 D32 2.69056 0.00120 0.00000 0.01945 0.02034 2.71090 D33 1.13607 -0.00021 0.00000 -0.01106 -0.01329 1.12278 D34 -1.85332 0.00030 0.00000 -0.00668 -0.00807 -1.86139 D35 2.62597 0.00028 0.00000 -0.09510 -0.09630 2.52967 D36 -1.64326 0.00023 0.00000 -0.08983 -0.09070 -1.73395 D37 0.47971 0.00010 0.00000 -0.09566 -0.09591 0.38381 D38 -0.94753 0.00097 0.00000 -0.04339 -0.04356 -0.99110 D39 1.06643 0.00092 0.00000 -0.03812 -0.03796 1.02846 D40 -3.09379 0.00079 0.00000 -0.04396 -0.04317 -3.13696 D41 0.83973 0.00028 0.00000 -0.06179 -0.06040 0.77933 D42 2.85369 0.00024 0.00000 -0.05652 -0.05480 2.79889 D43 -1.30652 0.00010 0.00000 -0.06236 -0.06001 -1.36654 D44 -0.95462 -0.00194 0.00000 -0.15026 -0.14906 -1.10368 D45 3.08702 -0.00153 0.00000 -0.12590 -0.12566 2.96135 D46 0.98348 -0.00221 0.00000 -0.12821 -0.12761 0.85587 D47 -3.08238 -0.00089 0.00000 -0.13417 -0.13355 3.06725 D48 0.95926 -0.00048 0.00000 -0.10981 -0.11016 0.84910 D49 -1.14428 -0.00115 0.00000 -0.11212 -0.11211 -1.25638 D50 1.15200 -0.00053 0.00000 -0.12735 -0.12671 1.02529 D51 -1.08955 -0.00012 0.00000 -0.10299 -0.10331 -1.19286 D52 3.09010 -0.00080 0.00000 -0.10530 -0.10526 2.98484 D53 0.13031 0.00010 0.00000 0.13845 0.13807 0.26837 D54 2.30606 0.00010 0.00000 0.15023 0.14941 2.45547 D55 -1.93904 -0.00009 0.00000 0.14942 0.14914 -1.78990 D56 -2.01977 -0.00020 0.00000 0.13969 0.14004 -1.87973 D57 0.15598 -0.00020 0.00000 0.15147 0.15138 0.30736 D58 2.19407 -0.00039 0.00000 0.15066 0.15111 2.34518 D59 2.24067 -0.00023 0.00000 0.13358 0.13358 2.37425 D60 -1.86676 -0.00023 0.00000 0.14536 0.14492 -1.72184 D61 0.17133 -0.00042 0.00000 0.14455 0.14465 0.31598 D62 -0.03079 -0.00007 0.00000 0.04245 0.04334 0.01255 D63 3.09396 0.00022 0.00000 0.05891 0.06024 -3.12899 D64 0.03323 -0.00026 0.00000 -0.03393 -0.03467 -0.00144 D65 -3.08754 -0.00012 0.00000 -0.04548 -0.04645 -3.13399 D66 -0.04185 0.00046 0.00000 0.16120 0.16098 0.11913 D67 -1.74076 0.00015 0.00000 0.06032 0.06225 -1.67850 D68 1.84237 0.00032 0.00000 0.08451 0.08482 1.92719 D69 1.78826 -0.00037 0.00000 0.10184 0.10048 1.88875 D70 0.08936 -0.00067 0.00000 0.00097 0.00175 0.09111 D71 -2.61070 -0.00050 0.00000 0.02516 0.02432 -2.58638 D72 -1.88037 -0.00039 0.00000 0.09038 0.08995 -1.79042 D73 2.70391 -0.00069 0.00000 -0.01049 -0.00878 2.69513 D74 0.00385 -0.00053 0.00000 0.01370 0.01379 0.01764 D75 -1.92367 -0.00024 0.00000 -0.04711 -0.04368 -1.96735 D76 1.23908 -0.00059 0.00000 -0.06765 -0.06491 1.17417 D77 0.01645 0.00038 0.00000 -0.03514 -0.03573 -0.01928 D78 -3.10397 0.00003 0.00000 -0.05568 -0.05697 3.12225 D79 2.66895 0.00007 0.00000 -0.04818 -0.04790 2.62105 D80 -0.45148 -0.00028 0.00000 -0.06872 -0.06913 -0.52061 D81 1.95111 -0.00007 0.00000 -0.00993 -0.01248 1.93862 D82 -1.21685 -0.00026 0.00000 0.00479 0.00247 -1.21438 D83 -0.02296 0.00052 0.00000 0.01197 0.01232 -0.01063 D84 3.09227 0.00034 0.00000 0.02669 0.02728 3.11955 D85 -2.75847 0.00097 0.00000 0.05053 0.05126 -2.70721 D86 0.35676 0.00078 0.00000 0.06525 0.06621 0.42297 Item Value Threshold Converged? Maximum Force 0.015320 0.000450 NO RMS Force 0.001797 0.000300 NO Maximum Displacement 0.332032 0.001800 NO RMS Displacement 0.093438 0.001200 NO Predicted change in Energy=-1.992649D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.186911 -2.426904 -0.006129 2 6 0 -0.814408 -2.593441 0.274780 3 6 0 -1.802169 -0.075636 0.256820 4 6 0 -2.697793 -1.135261 0.027675 5 1 0 -2.796552 -3.264718 -0.369289 6 1 0 -3.739438 -0.940407 -0.265188 7 1 0 -2.146726 0.960737 0.101569 8 1 0 -0.325298 -3.566762 0.101520 9 6 0 -0.613890 -0.245884 1.143061 10 1 0 0.249345 0.354906 0.748346 11 1 0 -0.861568 0.184873 2.152347 12 6 0 -0.198623 -1.703397 1.300489 13 1 0 0.917889 -1.797783 1.302180 14 1 0 -0.554014 -2.077527 2.302948 15 8 0 -1.676445 -1.695969 -3.146897 16 6 0 -0.642513 -0.311943 -1.538915 17 6 0 -0.032908 -1.589438 -1.448975 18 1 0 -0.149582 0.643454 -1.337037 19 1 0 0.979840 -1.785455 -1.090207 20 6 0 -1.685062 -0.399895 -2.600384 21 8 0 -2.501652 0.375606 -3.070144 22 6 0 -0.691298 -2.446167 -2.476064 23 8 0 -0.553418 -3.601653 -2.844531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410819 0.000000 3 C 2.397004 2.704687 0.000000 4 C 1.389419 2.394679 1.406220 0.000000 5 H 1.097943 2.189596 3.398683 2.168391 0.000000 6 H 2.164977 3.402923 2.184796 1.099437 2.510437 7 H 3.389590 3.799638 1.103128 2.168488 4.300982 8 H 2.185513 1.102997 3.793840 3.397997 2.533769 9 C 2.924360 2.511004 1.492117 2.525417 4.020519 10 H 3.773996 3.169950 2.153061 3.380175 4.860892 11 H 3.638259 3.353581 2.132045 3.103015 4.690680 12 C 2.486765 1.491122 2.512013 2.861588 3.460507 13 H 3.427425 2.165519 3.384860 3.890559 4.329292 14 H 2.849605 2.108894 3.122834 3.265045 3.685002 15 O 3.264853 3.640940 3.771814 3.381635 3.380935 16 C 3.034413 2.919636 2.150653 2.712238 3.837550 17 C 2.724497 2.142451 2.886454 3.080322 3.407347 18 H 3.917796 3.676607 2.405933 3.394060 4.818381 19 H 3.408078 2.394861 3.532356 3.898384 4.119354 20 C 3.330282 3.719712 2.877929 2.910856 3.797421 21 O 4.164290 4.780225 3.429517 3.452198 4.542416 22 C 2.887526 2.757534 3.784456 3.466007 3.088789 23 O 3.479204 3.288573 4.859069 4.350977 3.357380 6 7 8 9 10 6 H 0.000000 7 H 2.507107 0.000000 8 H 4.323028 4.880148 0.000000 9 C 3.497796 2.211385 3.492324 0.000000 10 H 4.314565 2.554703 4.015978 1.123353 0.000000 11 H 3.923374 2.541512 4.309088 1.124969 1.798404 12 C 3.945994 3.511428 2.219392 1.523672 2.177648 13 H 4.988229 4.294504 2.473132 2.186334 2.321154 14 H 4.246797 4.076008 2.667661 2.168834 2.996482 15 O 3.623681 4.222769 3.984681 4.651399 4.804964 16 C 3.407094 2.563895 3.658620 2.682941 2.543945 17 C 3.944738 3.657295 2.529691 2.976798 2.947603 18 H 4.067498 2.481701 4.452667 2.675329 2.142715 19 H 4.864807 4.328662 2.509314 3.146067 2.914626 20 C 3.156859 3.060229 4.379303 3.896730 3.940260 21 O 3.336432 3.244705 5.508016 4.658432 4.706302 22 C 4.055421 4.513253 2.834366 4.236190 4.373516 23 O 4.887327 5.659818 2.955076 5.212076 5.404402 11 12 13 14 15 11 H 0.000000 12 C 2.175023 0.000000 13 H 2.796458 1.120495 0.000000 14 H 2.288170 1.127475 1.801747 0.000000 15 O 5.681864 4.686497 5.151235 5.577297 0.000000 16 C 3.730981 3.193023 3.565725 4.229069 2.360117 17 C 4.099314 2.756810 2.918266 3.819255 2.365482 18 H 3.590685 3.530816 3.750280 4.562542 3.328634 19 H 4.217479 2.666634 2.393221 3.735173 3.360630 20 C 4.858862 4.373263 4.894839 5.304374 1.406613 21 O 5.477286 5.359909 5.961048 6.219426 2.231206 22 C 5.326683 3.880308 4.157525 4.795174 1.408307 23 O 6.277063 4.572794 4.755408 5.368379 2.232543 16 17 18 19 20 16 C 0.000000 17 C 1.418345 0.000000 18 H 1.093855 2.238739 0.000000 19 H 2.237098 1.092152 2.690004 0.000000 20 C 1.490423 2.338882 2.245511 3.361862 0.000000 21 O 2.504753 3.547434 2.933877 4.550948 1.220203 22 C 2.331425 1.490763 3.337154 2.269327 2.278212 23 O 3.540447 2.503501 4.522893 2.954168 3.404627 21 22 23 21 O 0.000000 22 C 3.404807 0.000000 23 O 4.434536 1.220626 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 0.802115 -0.579306 1.480391 2 6 0 1.250595 -1.321174 0.367329 3 6 0 1.336909 1.377130 0.202901 4 6 0 0.888247 0.805487 1.406803 5 1 0 0.281360 -1.068011 2.314333 6 1 0 0.475809 1.432711 2.210076 7 1 0 1.235097 2.465616 0.055505 8 1 0 1.054166 -2.404770 0.305395 9 6 0 2.356815 0.693111 -0.644637 10 1 0 2.142354 0.880984 -1.731206 11 1 0 3.359130 1.159618 -0.436572 12 6 0 2.430479 -0.806521 -0.385301 13 1 0 2.575537 -1.366442 -1.344965 14 1 0 3.335025 -1.022284 0.252227 15 8 0 -2.156012 -0.046271 0.205783 16 6 0 -0.298043 0.721194 -1.030786 17 6 0 -0.247340 -0.696245 -1.031153 18 1 0 0.058899 1.370434 -1.835520 19 1 0 0.226033 -1.314100 -1.797292 20 6 0 -1.495347 1.114617 -0.235147 21 8 0 -1.996443 2.176546 0.096677 22 6 0 -1.431240 -1.162610 -0.254455 23 8 0 -1.885362 -2.256257 0.041584 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2566726 0.8599060 0.6543562 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7740621797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999558 0.028086 0.001429 0.009606 Ang= 3.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.500704000551E-01 A.U. after 15 cycles NFock= 14 Conv=0.92D-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 0.009602302 0.000194319 0.004163211 2 6 -0.004887082 0.003222059 -0.008386758 3 6 0.000233710 -0.002623035 -0.008806823 4 6 0.005745003 0.003034946 0.001681897 5 1 0.000020049 -0.001215002 -0.000319605 6 1 0.000014424 0.001250736 -0.000706138 7 1 0.000339935 -0.000372839 0.000225703 8 1 -0.001345586 0.000442468 0.000439715 9 6 -0.001206287 -0.001965451 0.001000586 10 1 -0.000169309 0.000365097 0.000805522 11 1 -0.000304149 -0.000910869 0.000259833 12 6 -0.002247100 0.000117162 0.001132881 13 1 -0.000150688 0.000691652 -0.001731966 14 1 0.001018166 0.000427377 0.000548572 15 8 -0.000194247 -0.001467699 0.000506314 16 6 -0.003662328 0.000238825 0.005729145 17 6 -0.008781159 -0.002640128 0.005015778 18 1 -0.000094854 -0.000112302 -0.000541400 19 1 0.000625988 -0.000232368 -0.002330611 20 6 0.001864133 0.000441422 0.001722377 21 8 -0.000341614 0.001133289 -0.000534317 22 6 0.003895124 0.001031975 0.000058988 23 8 0.000025569 -0.001051634 0.000067096 ------------------------------------------------------------------- Cartesian Forces: Max 0.009602302 RMS 0.002846805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009826498 RMS 0.001331770 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.06181 0.00120 0.00383 0.00731 0.00890 Eigenvalues --- 0.01168 0.01297 0.01406 0.01936 0.02228 Eigenvalues --- 0.02494 0.03093 0.03143 0.03311 0.03523 Eigenvalues --- 0.03600 0.03637 0.03725 0.03865 0.04040 Eigenvalues --- 0.04275 0.04478 0.04700 0.05154 0.05659 Eigenvalues --- 0.06248 0.06513 0.06755 0.07215 0.07502 Eigenvalues --- 0.08702 0.09824 0.10207 0.10617 0.11024 Eigenvalues --- 0.11819 0.14132 0.15299 0.17055 0.23076 Eigenvalues --- 0.26501 0.28752 0.29489 0.30822 0.31790 Eigenvalues --- 0.31949 0.32173 0.32281 0.32374 0.32472 Eigenvalues --- 0.33165 0.33584 0.34101 0.35107 0.36331 Eigenvalues --- 0.37549 0.40871 0.43460 0.45975 0.51454 Eigenvalues --- 0.59140 1.10528 1.11659 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D71 D79 1 0.57684 0.56077 -0.16360 -0.14842 0.13402 D80 D32 A33 D67 D31 1 0.13037 0.12911 -0.11897 0.10726 0.10705 RFO step: Lambda0=6.452057538D-04 Lambda=-2.16172961D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04359418 RMS(Int)= 0.00129836 Iteration 2 RMS(Cart)= 0.00152511 RMS(Int)= 0.00032353 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00032353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66606 -0.00983 0.00000 -0.03152 -0.03148 2.63458 R2 2.62562 0.00082 0.00000 0.01532 0.01543 2.64105 R3 2.07481 0.00102 0.00000 0.00496 0.00496 2.07977 R4 2.08436 -0.00106 0.00000 -0.00204 -0.00204 2.08232 R5 2.81781 -0.00040 0.00000 -0.00036 -0.00046 2.81735 R6 4.04865 -0.00573 0.00000 0.03323 0.03328 4.08193 R7 2.65737 -0.00666 0.00000 -0.02477 -0.02472 2.63265 R8 2.08461 -0.00049 0.00000 -0.00126 -0.00126 2.08335 R9 2.81969 -0.00093 0.00000 -0.00058 -0.00050 2.81920 R10 4.06414 -0.00664 0.00000 0.02583 0.02571 4.08985 R11 2.07763 0.00040 0.00000 0.00289 0.00289 2.08053 R12 2.12283 -0.00022 0.00000 -0.00029 -0.00029 2.12254 R13 2.12588 -0.00005 0.00000 0.00078 0.00078 2.12667 R14 2.87932 -0.00220 0.00000 -0.00207 -0.00204 2.87728 R15 2.11743 -0.00021 0.00000 0.00149 0.00149 2.11892 R16 2.13062 0.00002 0.00000 -0.00127 -0.00127 2.12935 R17 2.65811 0.00149 0.00000 0.00523 0.00530 2.66342 R18 2.66131 -0.00023 0.00000 0.00191 0.00202 2.66333 R19 2.68028 -0.00071 0.00000 -0.01559 -0.01581 2.66447 R20 2.06709 -0.00024 0.00000 -0.00127 -0.00127 2.06581 R21 2.81649 -0.00171 0.00000 -0.00273 -0.00279 2.81371 R22 2.06387 -0.00014 0.00000 0.00162 0.00162 2.06549 R23 2.81713 -0.00228 0.00000 -0.00496 -0.00497 2.81216 R24 2.30585 0.00115 0.00000 0.00059 0.00059 2.30644 R25 2.30665 0.00098 0.00000 0.00026 0.00026 2.30691 A1 2.05172 0.00057 0.00000 0.00833 0.00779 2.05951 A2 2.11292 -0.00108 0.00000 -0.00397 -0.00393 2.10900 A3 2.10977 0.00044 0.00000 -0.00793 -0.00776 2.10201 A4 2.09935 0.00008 0.00000 -0.00291 -0.00295 2.09640 A5 2.05811 -0.00042 0.00000 0.01596 0.01509 2.07321 A6 1.71060 -0.00063 0.00000 -0.01616 -0.01575 1.69485 A7 2.03941 0.00014 0.00000 -0.00005 0.00033 2.03974 A8 1.69652 0.00016 0.00000 0.00119 0.00112 1.69764 A9 1.69420 0.00096 0.00000 -0.01478 -0.01492 1.67928 A10 2.07837 0.00093 0.00000 0.01308 0.01301 2.09139 A11 2.11533 -0.00120 0.00000 -0.01029 -0.01063 2.10470 A12 1.69569 -0.00118 0.00000 -0.01991 -0.01970 1.67599 A13 2.02587 0.00012 0.00000 0.00026 0.00069 2.02656 A14 1.72555 0.00004 0.00000 -0.00864 -0.00847 1.71708 A15 1.62480 0.00152 0.00000 0.02043 0.02000 1.64480 A16 2.06040 0.00086 0.00000 0.00602 0.00556 2.06597 A17 2.10208 0.00076 0.00000 -0.00431 -0.00417 2.09791 A18 2.10980 -0.00163 0.00000 -0.00421 -0.00401 2.10579 A19 1.92011 -0.00029 0.00000 -0.00488 -0.00452 1.91559 A20 1.89004 0.00077 0.00000 -0.00470 -0.00402 1.88602 A21 1.96878 -0.00028 0.00000 0.01442 0.01268 1.98146 A22 1.85421 -0.00005 0.00000 0.00138 0.00110 1.85531 A23 1.91608 0.00012 0.00000 -0.00100 -0.00042 1.91566 A24 1.91090 -0.00025 0.00000 -0.00608 -0.00560 1.90530 A25 1.96856 0.00005 0.00000 0.00926 0.00723 1.97579 A26 1.94149 -0.00009 0.00000 -0.00981 -0.00899 1.93249 A27 1.85810 0.00039 0.00000 0.00799 0.00836 1.86646 A28 1.93083 -0.00046 0.00000 -0.00909 -0.00857 1.92226 A29 1.90009 -0.00006 0.00000 0.00044 0.00102 1.90111 A30 1.85959 0.00022 0.00000 0.00176 0.00148 1.86107 A31 1.88604 -0.00013 0.00000 -0.00093 -0.00093 1.88511 A32 1.85227 0.00026 0.00000 0.00965 0.00927 1.86154 A33 1.56372 -0.00002 0.00000 -0.02470 -0.02452 1.53920 A34 1.79668 0.00019 0.00000 -0.00790 -0.00770 1.78898 A35 2.19112 0.00037 0.00000 0.01116 0.01099 2.20211 A36 1.86780 -0.00049 0.00000 -0.00190 -0.00177 1.86602 A37 2.09232 -0.00009 0.00000 0.00409 0.00381 2.09613 A38 1.89265 -0.00002 0.00000 -0.00206 -0.00250 1.89015 A39 1.56064 0.00063 0.00000 -0.00623 -0.00600 1.55464 A40 1.69503 -0.00013 0.00000 0.01981 0.02002 1.71504 A41 2.19080 -0.00032 0.00000 0.00588 0.00572 2.19652 A42 1.85888 0.00148 0.00000 0.01013 0.01016 1.86904 A43 2.13260 -0.00152 0.00000 -0.02191 -0.02184 2.11077 A44 1.90371 -0.00018 0.00000 -0.00071 -0.00089 1.90282 A45 2.02654 0.00051 0.00000 0.00066 0.00073 2.02726 A46 2.35294 -0.00034 0.00000 0.00005 0.00011 2.35305 A47 1.90815 -0.00069 0.00000 -0.00643 -0.00651 1.90164 A48 2.02583 0.00057 0.00000 0.00273 0.00277 2.02860 A49 2.34915 0.00012 0.00000 0.00374 0.00378 2.35294 D1 -2.96684 0.00037 0.00000 0.02177 0.02142 -2.94542 D2 0.62256 0.00083 0.00000 -0.01013 -0.01065 0.61191 D3 -1.16519 0.00019 0.00000 0.01214 0.01208 -1.15311 D4 0.03408 -0.00010 0.00000 -0.00727 -0.00751 0.02657 D5 -2.65970 0.00036 0.00000 -0.03917 -0.03959 -2.69929 D6 1.83573 -0.00028 0.00000 -0.01690 -0.01686 1.81888 D7 0.06705 -0.00045 0.00000 -0.03915 -0.03935 0.02771 D8 3.05196 -0.00069 0.00000 -0.05736 -0.05742 2.99453 D9 -2.93413 0.00015 0.00000 -0.01049 -0.01085 -2.94499 D10 0.05077 -0.00009 0.00000 -0.02870 -0.02893 0.02184 D11 -0.77844 -0.00019 0.00000 0.09229 0.09222 -0.68622 D12 -2.95974 0.00045 0.00000 0.10495 0.10511 -2.85463 D13 1.30433 0.00001 0.00000 0.10333 0.10323 1.40756 D14 2.79559 0.00027 0.00000 0.06241 0.06219 2.85778 D15 0.61429 0.00091 0.00000 0.07507 0.07507 0.68936 D16 -1.40482 0.00047 0.00000 0.07345 0.07320 -1.33163 D17 1.01893 -0.00047 0.00000 0.06909 0.06890 1.08783 D18 -1.16237 0.00017 0.00000 0.08175 0.08179 -1.08059 D19 3.10170 -0.00027 0.00000 0.08013 0.07991 -3.10157 D20 0.90378 0.00026 0.00000 0.02866 0.02868 0.93246 D21 3.12954 0.00018 0.00000 0.03195 0.03181 -3.12183 D22 -1.01761 -0.00128 0.00000 0.01026 0.01018 -1.00743 D23 3.03446 0.00024 0.00000 0.02210 0.02224 3.05670 D24 -1.02296 0.00015 0.00000 0.02539 0.02537 -0.99759 D25 1.11307 -0.00131 0.00000 0.00370 0.00374 1.11681 D26 -1.18364 0.00062 0.00000 0.01918 0.01973 -1.16392 D27 1.04212 0.00053 0.00000 0.02247 0.02285 1.06497 D28 -3.10503 -0.00093 0.00000 0.00079 0.00122 -3.10381 D29 2.94377 0.00015 0.00000 0.00856 0.00853 2.95230 D30 -0.04041 0.00017 0.00000 0.02685 0.02670 -0.01371 D31 -0.58811 -0.00024 0.00000 0.01768 0.01791 -0.57020 D32 2.71090 -0.00023 0.00000 0.03598 0.03608 2.74698 D33 1.12278 0.00057 0.00000 0.02724 0.02716 1.14995 D34 -1.86139 0.00058 0.00000 0.04554 0.04533 -1.81606 D35 2.52967 0.00007 0.00000 0.06667 0.06637 2.59604 D36 -1.73395 0.00029 0.00000 0.06302 0.06300 -1.67095 D37 0.38381 0.00032 0.00000 0.06136 0.06128 0.44508 D38 -0.99110 -0.00013 0.00000 0.07835 0.07817 -0.91293 D39 1.02846 0.00009 0.00000 0.07471 0.07480 1.10326 D40 -3.13696 0.00012 0.00000 0.07305 0.07307 -3.06389 D41 0.77933 0.00070 0.00000 0.07910 0.07900 0.85833 D42 2.79889 0.00093 0.00000 0.07545 0.07563 2.87452 D43 -1.36654 0.00096 0.00000 0.07380 0.07391 -1.29263 D44 -1.10368 0.00105 0.00000 0.02582 0.02586 -1.07782 D45 2.96135 0.00061 0.00000 0.02077 0.02105 2.98240 D46 0.85587 0.00069 0.00000 0.02405 0.02412 0.87999 D47 3.06725 0.00038 0.00000 0.01943 0.01916 3.08641 D48 0.84910 -0.00006 0.00000 0.01438 0.01435 0.86345 D49 -1.25638 0.00002 0.00000 0.01766 0.01742 -1.23897 D50 1.02529 -0.00006 0.00000 0.01623 0.01566 1.04095 D51 -1.19286 -0.00050 0.00000 0.01118 0.01085 -1.18201 D52 2.98484 -0.00042 0.00000 0.01446 0.01392 2.99876 D53 0.26837 -0.00064 0.00000 -0.10880 -0.10909 0.15928 D54 2.45547 -0.00107 0.00000 -0.12186 -0.12220 2.33326 D55 -1.78990 -0.00111 0.00000 -0.12467 -0.12470 -1.91459 D56 -1.87973 -0.00015 0.00000 -0.11189 -0.11190 -1.99164 D57 0.30736 -0.00059 0.00000 -0.12496 -0.12502 0.18234 D58 2.34518 -0.00063 0.00000 -0.12777 -0.12751 2.21767 D59 2.37425 -0.00002 0.00000 -0.10950 -0.10978 2.26447 D60 -1.72184 -0.00046 0.00000 -0.12256 -0.12289 -1.84473 D61 0.31598 -0.00049 0.00000 -0.12537 -0.12538 0.19060 D62 0.01255 -0.00035 0.00000 -0.01311 -0.01306 -0.00051 D63 -3.12899 -0.00052 0.00000 -0.02183 -0.02176 3.13243 D64 -0.00144 0.00053 0.00000 0.01139 0.01133 0.00990 D65 -3.13399 0.00021 0.00000 0.00722 0.00715 -3.12684 D66 0.11913 -0.00006 0.00000 -0.03386 -0.03390 0.08523 D67 -1.67850 -0.00071 0.00000 -0.02690 -0.02677 -1.70528 D68 1.92719 0.00041 0.00000 -0.00822 -0.00809 1.91910 D69 1.88875 0.00028 0.00000 -0.05361 -0.05385 1.83490 D70 0.09111 -0.00037 0.00000 -0.04665 -0.04672 0.04439 D71 -2.58638 0.00075 0.00000 -0.02797 -0.02804 -2.61442 D72 -1.79042 -0.00018 0.00000 -0.02831 -0.02844 -1.81886 D73 2.69513 -0.00084 0.00000 -0.02135 -0.02131 2.67382 D74 0.01764 0.00028 0.00000 -0.00267 -0.00263 0.01501 D75 -1.96735 -0.00013 0.00000 0.00318 0.00341 -1.96394 D76 1.17417 0.00008 0.00000 0.01421 0.01442 1.18859 D77 -0.01928 0.00005 0.00000 0.00986 0.00980 -0.00947 D78 3.12225 0.00026 0.00000 0.02090 0.02081 -3.14012 D79 2.62105 -0.00020 0.00000 0.03620 0.03615 2.65720 D80 -0.52061 0.00001 0.00000 0.04723 0.04716 -0.47345 D81 1.93862 -0.00020 0.00000 0.00241 0.00236 1.94098 D82 -1.21438 0.00020 0.00000 0.00764 0.00763 -1.20675 D83 -0.01063 -0.00050 0.00000 -0.00524 -0.00526 -0.01589 D84 3.11955 -0.00010 0.00000 0.00000 0.00001 3.11956 D85 -2.70721 0.00021 0.00000 0.00398 0.00389 -2.70332 D86 0.42297 0.00062 0.00000 0.00921 0.00916 0.43213 Item Value Threshold Converged? Maximum Force 0.009826 0.000450 NO RMS Force 0.001332 0.000300 NO Maximum Displacement 0.225086 0.001800 NO RMS Displacement 0.043506 0.001200 NO Predicted change in Energy=-1.049127D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.174511 -2.426091 0.016848 2 6 0 -0.820502 -2.596550 0.301960 3 6 0 -1.809689 -0.069301 0.255394 4 6 0 -2.685010 -1.125094 0.010553 5 1 0 -2.783792 -3.265863 -0.350312 6 1 0 -3.709861 -0.934000 -0.343413 7 1 0 -2.139670 0.968152 0.081558 8 1 0 -0.339648 -3.574240 0.137289 9 6 0 -0.648654 -0.243558 1.175863 10 1 0 0.201645 0.410184 0.842407 11 1 0 -0.951908 0.127526 2.194107 12 6 0 -0.174760 -1.686000 1.290209 13 1 0 0.942099 -1.733486 1.202763 14 1 0 -0.434904 -2.076013 2.314853 15 8 0 -1.694362 -1.690680 -3.149895 16 6 0 -0.630633 -0.330454 -1.540612 17 6 0 -0.050404 -1.612997 -1.460267 18 1 0 -0.135741 0.617074 -1.311885 19 1 0 0.963983 -1.836534 -1.120095 20 6 0 -1.671584 -0.391699 -2.603456 21 8 0 -2.460492 0.407186 -3.082062 22 6 0 -0.717222 -2.459679 -2.486437 23 8 0 -0.597574 -3.616545 -2.857394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394161 0.000000 3 C 2.396760 2.714341 0.000000 4 C 1.397584 2.393008 1.393137 0.000000 5 H 1.100566 2.174383 3.396139 2.173217 0.000000 6 H 2.171042 3.395434 2.171848 1.100967 2.509031 7 H 3.395039 3.807346 1.102459 2.164282 4.304450 8 H 2.167827 1.101915 3.802574 3.393391 2.511313 9 C 2.904308 2.515911 1.491855 2.506351 4.002793 10 H 3.791058 3.221384 2.149408 3.373697 4.883516 11 H 3.571578 3.319349 2.129117 3.056240 4.620060 12 C 2.483583 1.490879 2.521418 2.872888 3.463282 13 H 3.405782 2.159418 3.352514 3.866189 4.317694 14 H 2.903380 2.114565 3.187209 3.358128 3.746481 15 O 3.286280 3.674172 3.773349 3.360016 3.392009 16 C 3.033304 2.926827 2.164257 2.694073 3.830082 17 C 2.711978 2.160064 2.901995 3.056552 3.381623 18 H 3.896533 3.660707 2.393653 3.358983 4.797290 19 H 3.389743 2.405048 3.564875 3.885828 4.084282 20 C 3.355247 3.745284 2.880284 2.897921 3.817654 21 O 4.208621 4.812859 3.433541 3.458694 4.588929 22 C 2.896767 2.793665 3.798029 3.447937 3.079558 23 O 3.487862 3.327403 4.872537 4.334725 3.344845 6 7 8 9 10 6 H 0.000000 7 H 2.502855 0.000000 8 H 4.308164 4.886360 0.000000 9 C 3.486530 2.211080 3.502508 0.000000 10 H 4.302659 2.524277 4.082380 1.123200 0.000000 11 H 3.895144 2.565209 4.278836 1.125384 1.799354 12 C 3.966252 3.516565 2.218528 1.522593 2.176280 13 H 4.966947 4.248911 2.483241 2.179702 2.296399 14 H 4.369887 4.142557 2.644909 2.168152 2.958795 15 O 3.537110 4.208322 4.023510 4.679727 4.893562 16 C 3.358452 2.568074 3.663629 2.717924 2.630591 17 C 3.885875 3.661227 2.546041 3.030255 3.075565 18 H 4.014735 2.465901 4.439460 2.681913 2.190344 19 H 4.823133 4.352343 2.509998 3.226390 3.079012 20 C 3.091353 3.045915 4.406167 3.918110 4.003246 21 O 3.295437 3.228948 5.542018 4.672917 4.742199 22 C 3.984487 4.513090 2.875543 4.281160 4.490171 23 O 4.816896 5.659943 3.006068 5.258024 5.526466 11 12 13 14 15 11 H 0.000000 12 C 2.170223 0.000000 13 H 2.834324 1.121283 0.000000 14 H 2.266596 1.126801 1.802833 0.000000 15 O 5.693459 4.692945 5.089046 5.621227 0.000000 16 C 3.776386 3.171572 3.459493 4.236732 2.360408 17 C 4.146876 2.754254 2.844523 3.822795 2.358702 18 H 3.632873 3.475136 3.606983 4.527190 3.336661 19 H 4.302570 2.670012 2.325246 3.716599 3.347859 20 C 4.878949 4.367645 4.808225 5.343787 1.409420 21 O 5.494725 5.359362 5.875358 6.276622 2.234412 22 C 5.353149 3.893058 4.109854 4.824862 1.409375 23 O 6.297721 4.594387 4.733010 5.399245 2.235500 16 17 18 19 20 16 C 0.000000 17 C 1.409978 0.000000 18 H 1.093180 2.236631 0.000000 19 H 2.233363 1.093008 2.695621 0.000000 20 C 1.488949 2.329522 2.246017 3.351733 0.000000 21 O 2.503711 3.538345 2.929513 4.539893 1.220516 22 C 2.331455 1.488133 3.344264 2.254251 2.280578 23 O 3.540255 2.503111 4.530499 2.936853 3.408462 21 22 23 21 O 0.000000 22 C 3.407738 0.000000 23 O 4.439747 1.220764 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 0.824633 -0.614289 1.461103 2 6 0 1.273323 -1.333837 0.354482 3 6 0 1.339371 1.376858 0.230315 4 6 0 0.875887 0.781072 1.401235 5 1 0 0.297828 -1.117974 2.285739 6 1 0 0.406114 1.386944 2.191400 7 1 0 1.224300 2.463667 0.085333 8 1 0 1.081024 -2.416550 0.283991 9 6 0 2.387823 0.711477 -0.596514 10 1 0 2.238547 0.970457 -1.679207 11 1 0 3.386635 1.139677 -0.304095 12 6 0 2.424316 -0.801482 -0.429441 13 1 0 2.485437 -1.299244 -1.432323 14 1 0 3.361053 -1.085018 0.128961 15 8 0 -2.160337 -0.033808 0.215054 16 6 0 -0.296333 0.716390 -1.023584 17 6 0 -0.263295 -0.693200 -1.021841 18 1 0 0.088940 1.369825 -1.810750 19 1 0 0.188290 -1.323899 -1.791877 20 6 0 -1.491787 1.122687 -0.234419 21 8 0 -1.993044 2.190227 0.079841 22 6 0 -1.448310 -1.157419 -0.250621 23 8 0 -1.910611 -2.248597 0.042421 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2593864 0.8557550 0.6493899 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4964019404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004694 -0.000007 0.001648 Ang= -0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.510667578791E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-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 -0.000120130 0.000570015 -0.000329586 2 6 -0.000130008 0.000104302 0.000016505 3 6 0.000442108 -0.000414441 -0.000362615 4 6 -0.000066672 -0.000622989 -0.000126219 5 1 -0.000041507 0.000134661 0.000059960 6 1 0.000124916 0.000095318 0.000165999 7 1 0.000153026 -0.000044141 0.000056665 8 1 0.000093920 -0.000145496 0.000512368 9 6 -0.000029095 0.000485784 -0.000487573 10 1 -0.000041695 0.000274127 0.000405492 11 1 -0.000496428 -0.000304016 -0.000067403 12 6 -0.000479799 -0.000135676 -0.000356176 13 1 -0.000066276 0.000097838 -0.000793816 14 1 0.000621801 -0.000045495 0.000111377 15 8 0.000003917 0.000002234 0.000174394 16 6 0.001018549 -0.000693597 0.000619861 17 6 -0.000060976 0.000742384 0.000708496 18 1 0.000000429 -0.000017956 0.000194736 19 1 -0.000189455 -0.000135407 -0.000061793 20 6 -0.000462943 -0.000507808 -0.000320496 21 8 0.000152925 -0.000010210 0.000005975 22 6 -0.000441584 0.000301532 -0.000180218 23 8 0.000014978 0.000269037 0.000054068 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018549 RMS 0.000347635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000956384 RMS 0.000197558 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 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 --- -0.06149 0.00082 0.00372 0.00747 0.00905 Eigenvalues --- 0.01170 0.01301 0.01408 0.01950 0.02234 Eigenvalues --- 0.02490 0.03079 0.03133 0.03311 0.03517 Eigenvalues --- 0.03600 0.03643 0.03728 0.03858 0.04035 Eigenvalues --- 0.04275 0.04474 0.04684 0.05146 0.05659 Eigenvalues --- 0.06247 0.06528 0.06748 0.07216 0.07503 Eigenvalues --- 0.08684 0.09816 0.10219 0.10587 0.11023 Eigenvalues --- 0.11827 0.14122 0.15300 0.17173 0.23087 Eigenvalues --- 0.26504 0.28845 0.29500 0.30826 0.31794 Eigenvalues --- 0.31955 0.32172 0.32281 0.32373 0.32477 Eigenvalues --- 0.33172 0.33583 0.34109 0.35104 0.36394 Eigenvalues --- 0.37609 0.40893 0.43497 0.46064 0.51465 Eigenvalues --- 0.59159 1.10528 1.11661 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D71 D79 1 0.57549 0.56131 -0.16307 -0.14916 0.13401 D80 D32 A33 D67 D31 1 0.13036 0.12724 -0.11806 0.10960 0.10623 RFO step: Lambda0=3.698061569D-06 Lambda=-8.42913035D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06070723 RMS(Int)= 0.00210729 Iteration 2 RMS(Cart)= 0.00265766 RMS(Int)= 0.00048714 Iteration 3 RMS(Cart)= 0.00000379 RMS(Int)= 0.00048713 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63458 0.00011 0.00000 0.00337 0.00346 2.63804 R2 2.64105 -0.00054 0.00000 -0.00362 -0.00329 2.63776 R3 2.07977 -0.00010 0.00000 -0.00113 -0.00113 2.07864 R4 2.08232 0.00009 0.00000 0.00218 0.00218 2.08449 R5 2.81735 -0.00059 0.00000 -0.00174 -0.00181 2.81554 R6 4.08193 -0.00049 0.00000 0.00144 0.00122 4.08315 R7 2.63265 0.00004 0.00000 0.00427 0.00449 2.63714 R8 2.08335 -0.00010 0.00000 0.00006 0.00006 2.08341 R9 2.81920 -0.00068 0.00000 -0.00605 -0.00592 2.81328 R10 4.08985 -0.00051 0.00000 -0.00662 -0.00665 4.08320 R11 2.08053 -0.00015 0.00000 -0.00155 -0.00155 2.07898 R12 2.12254 0.00001 0.00000 -0.00153 -0.00153 2.12101 R13 2.12667 -0.00003 0.00000 0.00133 0.00133 2.12799 R14 2.87728 0.00000 0.00000 0.00073 0.00081 2.87809 R15 2.11892 -0.00001 0.00000 0.00243 0.00243 2.12135 R16 2.12935 -0.00003 0.00000 -0.00129 -0.00129 2.12805 R17 2.66342 -0.00045 0.00000 -0.00523 -0.00500 2.65842 R18 2.66333 -0.00037 0.00000 -0.00372 -0.00348 2.65985 R19 2.66447 -0.00096 0.00000 -0.00423 -0.00493 2.65954 R20 2.06581 0.00003 0.00000 -0.00055 -0.00055 2.06526 R21 2.81371 0.00046 0.00000 0.00606 0.00598 2.81968 R22 2.06549 -0.00017 0.00000 -0.00202 -0.00202 2.06347 R23 2.81216 0.00010 0.00000 0.00494 0.00486 2.81703 R24 2.30644 -0.00011 0.00000 -0.00028 -0.00028 2.30616 R25 2.30691 -0.00027 0.00000 -0.00076 -0.00076 2.30615 A1 2.05951 -0.00006 0.00000 0.00335 0.00268 2.06219 A2 2.10900 0.00014 0.00000 0.00166 0.00198 2.11098 A3 2.10201 -0.00008 0.00000 -0.00345 -0.00315 2.09886 A4 2.09640 0.00006 0.00000 0.00322 0.00335 2.09975 A5 2.07321 0.00010 0.00000 0.01848 0.01751 2.09072 A6 1.69485 0.00017 0.00000 -0.00041 -0.00002 1.69483 A7 2.03974 -0.00012 0.00000 -0.01656 -0.01576 2.02398 A8 1.69764 0.00019 0.00000 0.01907 0.01898 1.71662 A9 1.67928 -0.00048 0.00000 -0.03194 -0.03233 1.64695 A10 2.09139 -0.00001 0.00000 0.00104 0.00110 2.09249 A11 2.10470 0.00021 0.00000 -0.00584 -0.00669 2.09800 A12 1.67599 0.00020 0.00000 0.01888 0.01909 1.69509 A13 2.02656 -0.00019 0.00000 -0.00254 -0.00195 2.02461 A14 1.71708 0.00012 0.00000 -0.00149 -0.00140 1.71567 A15 1.64480 -0.00035 0.00000 0.00185 0.00148 1.64629 A16 2.06597 -0.00002 0.00000 -0.00247 -0.00304 2.06293 A17 2.09791 0.00014 0.00000 0.00576 0.00598 2.10389 A18 2.10579 -0.00011 0.00000 -0.00048 -0.00027 2.10552 A19 1.91559 -0.00005 0.00000 0.00650 0.00731 1.92290 A20 1.88602 0.00001 0.00000 -0.01145 -0.01068 1.87534 A21 1.98146 -0.00015 0.00000 -0.00064 -0.00331 1.97815 A22 1.85531 0.00000 0.00000 0.00233 0.00195 1.85726 A23 1.91566 0.00019 0.00000 0.00413 0.00500 1.92066 A24 1.90530 0.00000 0.00000 -0.00096 -0.00033 1.90497 A25 1.97579 0.00011 0.00000 0.01308 0.01019 1.98597 A26 1.93249 -0.00020 0.00000 -0.01567 -0.01472 1.91777 A27 1.86646 0.00002 0.00000 0.00722 0.00795 1.87442 A28 1.92226 0.00006 0.00000 -0.00371 -0.00272 1.91955 A29 1.90111 -0.00004 0.00000 0.00186 0.00246 1.90357 A30 1.86107 0.00005 0.00000 -0.00308 -0.00348 1.85760 A31 1.88511 -0.00030 0.00000 -0.00290 -0.00284 1.88226 A32 1.86154 0.00004 0.00000 0.01473 0.01360 1.87514 A33 1.53920 0.00000 0.00000 0.01463 0.01493 1.55413 A34 1.78898 -0.00014 0.00000 -0.04911 -0.04845 1.74053 A35 2.20211 0.00004 0.00000 0.00126 0.00088 2.20299 A36 1.86602 -0.00003 0.00000 0.00147 0.00169 1.86771 A37 2.09613 0.00003 0.00000 0.00505 0.00512 2.10125 A38 1.89015 0.00012 0.00000 -0.00850 -0.00949 1.88067 A39 1.55464 -0.00006 0.00000 -0.00815 -0.00772 1.54692 A40 1.71504 -0.00007 0.00000 0.01329 0.01378 1.72882 A41 2.19652 0.00007 0.00000 0.00907 0.00885 2.20537 A42 1.86904 -0.00010 0.00000 -0.00539 -0.00517 1.86387 A43 2.11077 0.00003 0.00000 -0.00125 -0.00119 2.10957 A44 1.90282 0.00012 0.00000 0.00131 0.00105 1.90387 A45 2.02726 0.00000 0.00000 0.00264 0.00277 2.03003 A46 2.35305 -0.00012 0.00000 -0.00393 -0.00380 2.34926 A47 1.90164 0.00030 0.00000 0.00566 0.00539 1.90703 A48 2.02860 -0.00014 0.00000 -0.00176 -0.00163 2.02697 A49 2.35294 -0.00016 0.00000 -0.00393 -0.00380 2.34914 D1 -2.94542 -0.00011 0.00000 -0.02195 -0.02181 -2.96723 D2 0.61191 -0.00020 0.00000 -0.03188 -0.03221 0.57970 D3 -1.15311 0.00024 0.00000 0.00122 0.00161 -1.15150 D4 0.02657 -0.00009 0.00000 -0.01190 -0.01180 0.01477 D5 -2.69929 -0.00019 0.00000 -0.02183 -0.02221 -2.72150 D6 1.81888 0.00025 0.00000 0.01127 0.01162 1.83050 D7 0.02771 -0.00004 0.00000 -0.01294 -0.01297 0.01474 D8 2.99453 0.00001 0.00000 0.00506 0.00503 2.99957 D9 -2.94499 -0.00008 0.00000 -0.02346 -0.02341 -2.96840 D10 0.02184 -0.00002 0.00000 -0.00547 -0.00541 0.01642 D11 -0.68622 0.00027 0.00000 0.10985 0.11014 -0.57608 D12 -2.85463 0.00027 0.00000 0.11712 0.11758 -2.73706 D13 1.40756 0.00031 0.00000 0.12484 0.12491 1.53248 D14 2.85778 0.00014 0.00000 0.09591 0.09608 2.95386 D15 0.68936 0.00014 0.00000 0.10317 0.10352 0.79288 D16 -1.33163 0.00018 0.00000 0.11090 0.11085 -1.22077 D17 1.08783 0.00021 0.00000 0.09490 0.09463 1.18247 D18 -1.08059 0.00021 0.00000 0.10216 0.10207 -0.97851 D19 -3.10157 0.00025 0.00000 0.10988 0.10941 -2.99216 D20 0.93246 -0.00004 0.00000 0.05481 0.05481 0.98728 D21 -3.12183 0.00004 0.00000 0.05930 0.05912 -3.06271 D22 -1.00743 0.00006 0.00000 0.05764 0.05758 -0.94985 D23 3.05670 0.00010 0.00000 0.06235 0.06269 3.11940 D24 -0.99759 0.00018 0.00000 0.06683 0.06700 -0.93059 D25 1.11681 0.00020 0.00000 0.06518 0.06546 1.18227 D26 -1.16392 -0.00008 0.00000 0.04253 0.04332 -1.12060 D27 1.06497 0.00000 0.00000 0.04701 0.04763 1.11260 D28 -3.10381 0.00002 0.00000 0.04536 0.04609 -3.05772 D29 2.95230 0.00011 0.00000 0.00006 0.00004 2.95234 D30 -0.01371 0.00002 0.00000 -0.01868 -0.01863 -0.03234 D31 -0.57020 0.00009 0.00000 -0.02266 -0.02242 -0.59262 D32 2.74698 0.00001 0.00000 -0.04139 -0.04109 2.70589 D33 1.14995 -0.00016 0.00000 -0.01003 -0.01039 1.13956 D34 -1.81606 -0.00024 0.00000 -0.02876 -0.02906 -1.84512 D35 2.59604 0.00014 0.00000 0.11086 0.11051 2.70656 D36 -1.67095 0.00011 0.00000 0.11075 0.11076 -1.56019 D37 0.44508 0.00002 0.00000 0.10102 0.10081 0.54589 D38 -0.91293 0.00015 0.00000 0.08974 0.08958 -0.82335 D39 1.10326 0.00013 0.00000 0.08963 0.08983 1.19309 D40 -3.06389 0.00004 0.00000 0.07990 0.07988 -2.98401 D41 0.85833 0.00008 0.00000 0.08857 0.08842 0.94675 D42 2.87452 0.00006 0.00000 0.08845 0.08867 2.96319 D43 -1.29263 -0.00003 0.00000 0.07873 0.07871 -1.21392 D44 -1.07782 0.00009 0.00000 0.06159 0.06166 -1.01616 D45 2.98240 0.00004 0.00000 0.05232 0.05243 3.03483 D46 0.87999 0.00002 0.00000 0.04824 0.04826 0.92824 D47 3.08641 0.00004 0.00000 0.05636 0.05620 -3.14057 D48 0.86345 -0.00002 0.00000 0.04709 0.04696 0.91041 D49 -1.23897 -0.00004 0.00000 0.04301 0.04279 -1.19617 D50 1.04095 0.00028 0.00000 0.05882 0.05812 1.09907 D51 -1.18201 0.00023 0.00000 0.04955 0.04888 -1.13313 D52 2.99876 0.00021 0.00000 0.04547 0.04471 3.04347 D53 0.15928 -0.00017 0.00000 -0.13500 -0.13502 0.02426 D54 2.33326 -0.00031 0.00000 -0.14881 -0.14899 2.18428 D55 -1.91459 -0.00024 0.00000 -0.15354 -0.15329 -2.06789 D56 -1.99164 -0.00015 0.00000 -0.14614 -0.14599 -2.13763 D57 0.18234 -0.00029 0.00000 -0.15994 -0.15996 0.02238 D58 2.21767 -0.00022 0.00000 -0.16468 -0.16427 2.05341 D59 2.26447 -0.00026 0.00000 -0.15072 -0.15098 2.11349 D60 -1.84473 -0.00040 0.00000 -0.16452 -0.16495 -2.00968 D61 0.19060 -0.00033 0.00000 -0.16926 -0.16925 0.02135 D62 -0.00051 -0.00001 0.00000 -0.00287 -0.00271 -0.00322 D63 3.13243 -0.00003 0.00000 -0.00078 -0.00054 3.13189 D64 0.00990 0.00004 0.00000 -0.00328 -0.00347 0.00643 D65 -3.12684 0.00002 0.00000 0.00099 0.00074 -3.12610 D66 0.08523 -0.00004 0.00000 -0.06763 -0.06760 0.01763 D67 -1.70528 -0.00010 0.00000 -0.05438 -0.05392 -1.75920 D68 1.91910 -0.00011 0.00000 -0.05837 -0.05809 1.86101 D69 1.83490 0.00001 0.00000 -0.03612 -0.03652 1.79838 D70 0.04439 -0.00004 0.00000 -0.02288 -0.02284 0.02155 D71 -2.61442 -0.00006 0.00000 -0.02687 -0.02701 -2.64143 D72 -1.81886 0.00012 0.00000 -0.01917 -0.01942 -1.83828 D73 2.67382 0.00006 0.00000 -0.00592 -0.00574 2.66808 D74 0.01501 0.00005 0.00000 -0.00991 -0.00991 0.00510 D75 -1.96394 0.00000 0.00000 0.01184 0.01236 -1.95158 D76 1.18859 0.00003 0.00000 0.00913 0.00957 1.19817 D77 -0.00947 -0.00003 0.00000 0.00817 0.00812 -0.00136 D78 -3.14012 0.00000 0.00000 0.00546 0.00532 -3.13480 D79 2.65720 0.00007 0.00000 0.02264 0.02261 2.67980 D80 -0.47345 0.00010 0.00000 0.01993 0.01981 -0.45364 D81 1.94098 0.00002 0.00000 0.00292 0.00220 1.94318 D82 -1.20675 0.00004 0.00000 -0.00246 -0.00308 -1.20983 D83 -0.01589 -0.00006 0.00000 0.00846 0.00860 -0.00729 D84 3.11956 -0.00004 0.00000 0.00308 0.00331 3.12288 D85 -2.70332 -0.00009 0.00000 0.00118 0.00125 -2.70207 D86 0.43213 -0.00007 0.00000 -0.00421 -0.00403 0.42810 Item Value Threshold Converged? Maximum Force 0.000956 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.280430 0.001800 NO RMS Displacement 0.060623 0.001200 NO Predicted change in Energy=-6.220915D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.174282 -2.439475 0.025939 2 6 0 -0.819100 -2.598668 0.320774 3 6 0 -1.821844 -0.078614 0.222811 4 6 0 -2.691574 -1.143678 -0.015244 5 1 0 -2.783075 -3.290325 -0.313696 6 1 0 -3.716160 -0.961786 -0.372269 7 1 0 -2.150941 0.954566 0.023501 8 1 0 -0.335661 -3.583104 0.202766 9 6 0 -0.697189 -0.230950 1.186262 10 1 0 0.126760 0.489077 0.936415 11 1 0 -1.080935 0.064907 2.202764 12 6 0 -0.148012 -1.649935 1.253198 13 1 0 0.957793 -1.642810 1.060052 14 1 0 -0.286507 -2.049130 2.297039 15 8 0 -1.712185 -1.652220 -3.136953 16 6 0 -0.578845 -0.352397 -1.523265 17 6 0 -0.044971 -1.653093 -1.461157 18 1 0 -0.054836 0.573406 -1.272856 19 1 0 0.961540 -1.924898 -1.136516 20 6 0 -1.630156 -0.362111 -2.582060 21 8 0 -2.387253 0.475276 -3.045621 22 6 0 -0.762510 -2.462565 -2.486875 23 8 0 -0.693251 -3.620135 -2.867032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395990 0.000000 3 C 2.395128 2.713994 0.000000 4 C 1.395843 2.395008 1.395515 0.000000 5 H 1.099967 2.176728 3.395128 2.169226 0.000000 6 H 2.172446 3.398918 2.173142 1.100148 2.509217 7 H 3.394123 3.806264 1.102493 2.167121 4.304928 8 H 2.172483 1.103066 3.806652 3.398331 2.518390 9 C 2.899265 2.523889 1.488722 2.500852 3.995069 10 H 3.834082 3.287527 2.151410 3.393310 4.930903 11 H 3.493695 3.271861 2.118905 2.995730 4.526305 12 C 2.497060 1.489921 2.516438 2.887031 3.477009 13 H 3.393222 2.148847 3.297585 3.837092 4.312260 14 H 2.978919 2.119261 3.246939 3.456999 3.819601 15 O 3.291989 3.694489 3.711641 3.311025 3.435255 16 C 3.049811 2.916151 2.160738 2.713647 3.866925 17 C 2.713635 2.160710 2.910673 3.058542 3.390341 18 H 3.905940 3.631226 2.405092 3.388562 4.826147 19 H 3.383706 2.397569 3.606073 3.900358 4.069836 20 C 3.378339 3.753192 2.825672 2.885481 3.879322 21 O 4.239766 4.820877 3.362906 3.449175 4.669030 22 C 2.882337 2.811516 3.761358 3.401428 3.080679 23 O 3.457845 3.349828 4.833552 4.273035 3.315971 6 7 8 9 10 6 H 0.000000 7 H 2.505784 0.000000 8 H 4.316219 4.890586 0.000000 9 C 3.475245 2.207002 3.512108 0.000000 10 H 4.311113 2.497602 4.163501 1.122388 0.000000 11 H 3.824827 2.585651 4.226514 1.126086 1.800580 12 C 3.980875 3.508176 2.208113 1.523021 2.179730 13 H 4.935704 4.181510 2.484493 2.179046 2.291472 14 H 4.479960 4.203246 2.596434 2.169853 2.909395 15 O 3.483689 4.120232 4.095956 4.662662 4.955725 16 C 3.396895 2.563616 3.670939 2.714829 2.693694 17 C 3.891171 3.665952 2.564778 3.075176 3.219742 18 H 4.071015 2.493889 4.419604 2.665871 2.218325 19 H 4.836582 4.395963 2.495206 3.319057 3.289556 20 C 3.097451 2.965435 4.450368 3.884313 4.023798 21 O 3.313299 3.115297 5.588515 4.611281 4.709254 22 C 3.930387 4.461672 2.944822 4.298408 4.606725 23 O 4.735888 5.604278 3.090777 5.283539 5.658998 11 12 13 14 15 11 H 0.000000 12 C 2.170877 0.000000 13 H 2.894564 1.122570 0.000000 14 H 2.260345 1.126117 1.800976 0.000000 15 O 5.644429 4.660480 4.974306 5.631906 0.000000 16 C 3.782794 3.094830 3.271077 4.190356 2.361777 17 C 4.177208 2.716312 2.713325 3.786716 2.363874 18 H 3.659424 3.366433 3.373349 4.435708 3.342915 19 H 4.391107 2.649045 2.214609 3.655454 3.350360 20 C 4.835135 4.308648 4.647865 5.334514 1.406775 21 O 5.424059 5.292501 5.703698 6.271346 2.233897 22 C 5.336874 3.876354 4.026429 4.825281 1.407532 23 O 6.279544 4.599486 4.696568 5.413051 2.232437 16 17 18 19 20 16 C 0.000000 17 C 1.407370 0.000000 18 H 1.092887 2.234469 0.000000 19 H 2.234976 1.091940 2.700580 0.000000 20 C 1.492112 2.331496 2.251853 3.353922 0.000000 21 O 2.504586 3.539318 2.931297 4.540918 1.220370 22 C 2.327034 1.490706 3.345410 2.254973 2.274594 23 O 3.535097 2.503199 4.531529 2.933743 3.402017 21 22 23 21 O 0.000000 22 C 3.403366 0.000000 23 O 4.435531 1.220363 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 0.828430 -0.681490 1.447055 2 6 0 1.287098 -1.356470 0.314441 3 6 0 1.304906 1.357293 0.283884 4 6 0 0.846416 0.714179 1.434385 5 1 0 0.326492 -1.221912 2.263101 6 1 0 0.373550 1.286806 2.246064 7 1 0 1.166453 2.445152 0.170373 8 1 0 1.138534 -2.445132 0.216981 9 6 0 2.392075 0.749174 -0.531315 10 1 0 2.329114 1.110842 -1.591969 11 1 0 3.371439 1.127176 -0.123848 12 6 0 2.391559 -0.773484 -0.498059 13 1 0 2.351890 -1.180007 -1.543682 14 1 0 3.362079 -1.132054 -0.053469 15 8 0 -2.148502 -0.001313 0.217248 16 6 0 -0.274880 0.702287 -1.036735 17 6 0 -0.270476 -0.705073 -1.034006 18 1 0 0.135049 1.347862 -1.817500 19 1 0 0.159081 -1.352562 -1.801190 20 6 0 -1.462187 1.136666 -0.244263 21 8 0 -1.938648 2.217350 0.062997 22 6 0 -1.459367 -1.137926 -0.245730 23 8 0 -1.939740 -2.218176 0.056903 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2561896 0.8631787 0.6550284 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9889127954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.009059 0.000674 0.003571 Ang= -1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.513833776912E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-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 0.002586006 -0.000500467 0.001386079 2 6 -0.002080831 0.000576706 -0.001136539 3 6 -0.001341911 -0.000281421 -0.001691005 4 6 0.001538481 0.001943872 0.000860785 5 1 0.000208318 -0.000516201 -0.000095000 6 1 0.000010988 -0.000029143 -0.000679511 7 1 -0.000253913 -0.000067382 -0.000300860 8 1 -0.000809110 0.000362911 -0.000516746 9 6 0.000212471 -0.001219734 0.000847587 10 1 0.000061790 -0.000044601 0.000064145 11 1 0.000141577 -0.000109737 0.000179278 12 6 0.000755695 0.000099115 0.001174529 13 1 0.000076091 0.000262821 0.000276183 14 1 0.000014214 0.000061586 0.000145162 15 8 -0.000394010 -0.000214775 -0.000101034 16 6 -0.002391709 0.001531488 -0.000549512 17 6 -0.002359013 -0.001888407 -0.000898895 18 1 -0.000122090 0.000018374 0.000075783 19 1 0.000622765 -0.000092673 -0.000613510 20 6 0.001541114 0.001843251 0.001482387 21 8 -0.000310054 0.000453333 -0.000313601 22 6 0.002176773 -0.001138752 0.000598034 23 8 0.000116359 -0.001050162 -0.000193738 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586006 RMS 0.000993637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002759940 RMS 0.000528233 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 15 16 26 29 31 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 --- -0.05743 0.00126 0.00394 0.00608 0.00931 Eigenvalues --- 0.01003 0.01311 0.01431 0.01842 0.02293 Eigenvalues --- 0.02480 0.03051 0.03131 0.03290 0.03523 Eigenvalues --- 0.03596 0.03616 0.03738 0.03841 0.04032 Eigenvalues --- 0.04282 0.04482 0.04675 0.05037 0.05623 Eigenvalues --- 0.06247 0.06511 0.06744 0.07225 0.07495 Eigenvalues --- 0.08695 0.09814 0.10279 0.10634 0.11013 Eigenvalues --- 0.11860 0.14104 0.15326 0.17211 0.23188 Eigenvalues --- 0.26515 0.28934 0.29551 0.30885 0.31801 Eigenvalues --- 0.31963 0.32177 0.32282 0.32373 0.32481 Eigenvalues --- 0.33182 0.33622 0.34171 0.35114 0.36585 Eigenvalues --- 0.37667 0.41077 0.43880 0.46171 0.51950 Eigenvalues --- 0.59566 1.10528 1.11679 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D79 D69 1 0.59424 0.54469 -0.14188 0.13253 -0.13146 D73 D67 D80 A33 D85 1 0.12667 0.12397 0.12139 -0.11791 -0.11631 RFO step: Lambda0=5.066456641D-07 Lambda=-2.66832923D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01492825 RMS(Int)= 0.00009749 Iteration 2 RMS(Cart)= 0.00012987 RMS(Int)= 0.00003146 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63804 -0.00276 0.00000 -0.00649 -0.00648 2.63156 R2 2.63776 0.00085 0.00000 0.00322 0.00323 2.64099 R3 2.07864 0.00031 0.00000 0.00118 0.00118 2.07981 R4 2.08449 -0.00062 0.00000 -0.00110 -0.00110 2.08340 R5 2.81554 0.00111 0.00000 0.00053 0.00052 2.81607 R6 4.08315 0.00011 0.00000 0.00446 0.00451 4.08766 R7 2.63714 -0.00199 0.00000 -0.00443 -0.00442 2.63272 R8 2.08341 0.00007 0.00000 -0.00019 -0.00019 2.08322 R9 2.81328 0.00137 0.00000 0.00535 0.00534 2.81862 R10 4.08320 -0.00054 0.00000 0.00109 0.00105 4.08425 R11 2.07898 0.00021 0.00000 0.00061 0.00061 2.07959 R12 2.12101 0.00000 0.00000 0.00016 0.00016 2.12117 R13 2.12799 0.00008 0.00000 -0.00006 -0.00006 2.12793 R14 2.87809 -0.00043 0.00000 -0.00030 -0.00032 2.87777 R15 2.12135 0.00003 0.00000 -0.00034 -0.00034 2.12101 R16 2.12805 0.00011 0.00000 0.00018 0.00018 2.12824 R17 2.65842 0.00160 0.00000 0.00525 0.00524 2.66366 R18 2.65985 0.00120 0.00000 0.00345 0.00345 2.66330 R19 2.65954 0.00202 0.00000 0.00161 0.00163 2.66117 R20 2.06526 -0.00003 0.00000 0.00030 0.00030 2.06555 R21 2.81968 -0.00171 0.00000 -0.00599 -0.00599 2.81369 R22 2.06347 0.00041 0.00000 0.00231 0.00231 2.06578 R23 2.81703 -0.00076 0.00000 -0.00316 -0.00315 2.81388 R24 2.30616 0.00062 0.00000 0.00038 0.00038 2.30655 R25 2.30615 0.00106 0.00000 0.00051 0.00051 2.30666 A1 2.06219 0.00039 0.00000 0.00075 0.00070 2.06289 A2 2.11098 -0.00069 0.00000 -0.00438 -0.00437 2.10661 A3 2.09886 0.00027 0.00000 0.00244 0.00245 2.10130 A4 2.09975 -0.00018 0.00000 -0.00772 -0.00776 2.09200 A5 2.09072 0.00003 0.00000 0.00397 0.00397 2.09469 A6 1.69483 -0.00053 0.00000 -0.00894 -0.00897 1.68586 A7 2.02398 0.00007 0.00000 0.00491 0.00494 2.02892 A8 1.71662 -0.00034 0.00000 -0.00435 -0.00440 1.71222 A9 1.64695 0.00113 0.00000 0.01113 0.01111 1.65806 A10 2.09249 0.00025 0.00000 0.00121 0.00120 2.09369 A11 2.09800 -0.00062 0.00000 -0.00625 -0.00623 2.09177 A12 1.69509 -0.00052 0.00000 -0.00603 -0.00604 1.68905 A13 2.02461 0.00033 0.00000 0.00405 0.00405 2.02866 A14 1.71567 -0.00027 0.00000 -0.00120 -0.00117 1.71451 A15 1.64629 0.00089 0.00000 0.00999 0.00993 1.65622 A16 2.06293 0.00018 0.00000 0.00019 0.00014 2.06306 A17 2.10389 -0.00015 0.00000 -0.00357 -0.00357 2.10032 A18 2.10552 -0.00004 0.00000 0.00186 0.00185 2.10737 A19 1.92290 -0.00006 0.00000 -0.00244 -0.00239 1.92051 A20 1.87534 0.00008 0.00000 0.00053 0.00055 1.87589 A21 1.97815 0.00032 0.00000 0.00450 0.00439 1.98254 A22 1.85726 0.00004 0.00000 0.00026 0.00025 1.85751 A23 1.92066 -0.00023 0.00000 -0.00208 -0.00209 1.91857 A24 1.90497 -0.00016 0.00000 -0.00094 -0.00088 1.90410 A25 1.98597 -0.00056 0.00000 -0.00497 -0.00506 1.98091 A26 1.91777 0.00049 0.00000 0.00539 0.00541 1.92318 A27 1.87442 0.00017 0.00000 -0.00033 -0.00030 1.87412 A28 1.91955 -0.00007 0.00000 -0.00042 -0.00040 1.91915 A29 1.90357 0.00014 0.00000 0.00092 0.00096 1.90453 A30 1.85760 -0.00013 0.00000 -0.00034 -0.00036 1.85723 A31 1.88226 0.00080 0.00000 0.00224 0.00224 1.88450 A32 1.87514 -0.00004 0.00000 0.00299 0.00290 1.87804 A33 1.55413 0.00002 0.00000 -0.00368 -0.00364 1.55049 A34 1.74053 0.00013 0.00000 0.00385 0.00388 1.74441 A35 2.20299 0.00007 0.00000 -0.00223 -0.00221 2.20077 A36 1.86771 0.00007 0.00000 -0.00071 -0.00071 1.86701 A37 2.10125 -0.00020 0.00000 0.00178 0.00177 2.10303 A38 1.88067 -0.00046 0.00000 -0.00353 -0.00366 1.87701 A39 1.54692 0.00024 0.00000 -0.00152 -0.00147 1.54545 A40 1.72882 0.00023 0.00000 0.01835 0.01838 1.74720 A41 2.20537 -0.00014 0.00000 -0.00383 -0.00385 2.20152 A42 1.86387 0.00075 0.00000 0.00503 0.00501 1.86888 A43 2.10957 -0.00067 0.00000 -0.00726 -0.00730 2.10227 A44 1.90387 -0.00044 0.00000 -0.00112 -0.00113 1.90274 A45 2.03003 0.00022 0.00000 -0.00204 -0.00204 2.02799 A46 2.34926 0.00022 0.00000 0.00315 0.00316 2.35242 A47 1.90703 -0.00118 0.00000 -0.00544 -0.00543 1.90160 A48 2.02697 0.00075 0.00000 0.00264 0.00264 2.02961 A49 2.34914 0.00043 0.00000 0.00278 0.00278 2.35191 D1 -2.96723 0.00031 0.00000 0.01143 0.01138 -2.95584 D2 0.57970 0.00054 0.00000 0.00703 0.00700 0.58670 D3 -1.15150 -0.00048 0.00000 -0.00153 -0.00150 -1.15299 D4 0.01477 0.00018 0.00000 0.00321 0.00319 0.01796 D5 -2.72150 0.00041 0.00000 -0.00119 -0.00119 -2.72268 D6 1.83050 -0.00060 0.00000 -0.00974 -0.00969 1.82081 D7 0.01474 -0.00013 0.00000 -0.01170 -0.01170 0.00304 D8 2.99957 -0.00022 0.00000 -0.02243 -0.02241 2.97716 D9 -2.96840 0.00009 0.00000 -0.00289 -0.00288 -2.97129 D10 0.01642 -0.00001 0.00000 -0.01362 -0.01360 0.00283 D11 -0.57608 -0.00017 0.00000 0.01398 0.01395 -0.56213 D12 -2.73706 -0.00004 0.00000 0.01400 0.01400 -2.72305 D13 1.53248 -0.00023 0.00000 0.01179 0.01178 1.54426 D14 2.95386 0.00010 0.00000 0.01261 0.01258 2.96644 D15 0.79288 0.00024 0.00000 0.01263 0.01264 0.80552 D16 -1.22077 0.00005 0.00000 0.01042 0.01042 -1.21036 D17 1.18247 -0.00011 0.00000 0.01094 0.01090 1.19336 D18 -0.97851 0.00002 0.00000 0.01095 0.01095 -0.96756 D19 -2.99216 -0.00016 0.00000 0.00875 0.00873 -2.98343 D20 0.98728 0.00032 0.00000 0.02180 0.02176 1.00903 D21 -3.06271 0.00017 0.00000 0.01633 0.01627 -3.04643 D22 -0.94985 -0.00046 0.00000 0.00994 0.00991 -0.93994 D23 3.11940 -0.00008 0.00000 0.01049 0.01050 3.12990 D24 -0.93059 -0.00024 0.00000 0.00502 0.00502 -0.92557 D25 1.18227 -0.00086 0.00000 -0.00137 -0.00134 1.18092 D26 -1.12060 0.00016 0.00000 0.01709 0.01710 -1.10349 D27 1.11260 0.00001 0.00000 0.01161 0.01162 1.12423 D28 -3.05772 -0.00062 0.00000 0.00523 0.00526 -3.05247 D29 2.95234 0.00001 0.00000 0.00415 0.00415 2.95649 D30 -0.03234 0.00012 0.00000 0.01540 0.01542 -0.01692 D31 -0.59262 -0.00001 0.00000 0.00229 0.00232 -0.59030 D32 2.70589 0.00010 0.00000 0.01354 0.01359 2.71948 D33 1.13956 0.00059 0.00000 0.00900 0.00897 1.14853 D34 -1.84512 0.00069 0.00000 0.02025 0.02024 -1.82488 D35 2.70656 -0.00003 0.00000 0.01647 0.01644 2.72300 D36 -1.56019 0.00002 0.00000 0.01580 0.01579 -1.54440 D37 0.54589 0.00008 0.00000 0.01778 0.01781 0.56370 D38 -0.82335 -0.00006 0.00000 0.01416 0.01415 -0.80919 D39 1.19309 0.00000 0.00000 0.01349 0.01350 1.20660 D40 -2.98401 0.00006 0.00000 0.01547 0.01552 -2.96850 D41 0.94675 0.00015 0.00000 0.01865 0.01871 0.96546 D42 2.96319 0.00021 0.00000 0.01798 0.01806 2.98125 D43 -1.21392 0.00027 0.00000 0.01996 0.02008 -1.19384 D44 -1.01616 0.00029 0.00000 0.01543 0.01545 -1.00071 D45 3.03483 0.00022 0.00000 0.01857 0.01858 3.05341 D46 0.92824 0.00041 0.00000 0.01713 0.01716 0.94540 D47 -3.14057 0.00023 0.00000 0.01596 0.01596 -3.12461 D48 0.91041 0.00015 0.00000 0.01909 0.01909 0.92951 D49 -1.19617 0.00034 0.00000 0.01766 0.01767 -1.17850 D50 1.09907 -0.00025 0.00000 0.00998 0.00997 1.10904 D51 -1.13313 -0.00032 0.00000 0.01311 0.01310 -1.12003 D52 3.04347 -0.00014 0.00000 0.01168 0.01168 3.05515 D53 0.02426 -0.00016 0.00000 -0.02498 -0.02497 -0.00071 D54 2.18428 0.00001 0.00000 -0.02185 -0.02187 2.16241 D55 -2.06789 -0.00011 0.00000 -0.02197 -0.02197 -2.08986 D56 -2.13763 -0.00014 0.00000 -0.02347 -0.02344 -2.16107 D57 0.02238 0.00004 0.00000 -0.02034 -0.02034 0.00205 D58 2.05341 -0.00008 0.00000 -0.02046 -0.02044 2.03296 D59 2.11349 0.00004 0.00000 -0.02206 -0.02204 2.09145 D60 -2.00968 0.00022 0.00000 -0.01893 -0.01894 -2.02862 D61 0.02135 0.00010 0.00000 -0.01905 -0.01905 0.00230 D62 -0.00322 -0.00010 0.00000 -0.00547 -0.00547 -0.00869 D63 3.13189 -0.00008 0.00000 -0.00615 -0.00614 3.12576 D64 0.00643 0.00006 0.00000 0.00186 0.00186 0.00829 D65 -3.12610 0.00001 0.00000 0.00280 0.00279 -3.12331 D66 0.01763 -0.00028 0.00000 -0.02178 -0.02177 -0.00414 D67 -1.75920 -0.00016 0.00000 -0.01501 -0.01501 -1.77421 D68 1.86101 0.00011 0.00000 -0.00047 -0.00047 1.86054 D69 1.79838 -0.00025 0.00000 -0.02528 -0.02530 1.77308 D70 0.02155 -0.00014 0.00000 -0.01852 -0.01854 0.00302 D71 -2.64143 0.00013 0.00000 -0.00398 -0.00399 -2.64542 D72 -1.83828 -0.00044 0.00000 -0.02705 -0.02704 -1.86532 D73 2.66808 -0.00032 0.00000 -0.02028 -0.02028 2.64780 D74 0.00510 -0.00005 0.00000 -0.00574 -0.00574 -0.00064 D75 -1.95158 0.00007 0.00000 0.00257 0.00263 -1.94895 D76 1.19817 0.00005 0.00000 0.00346 0.00351 1.20168 D77 -0.00136 0.00010 0.00000 0.00715 0.00712 0.00576 D78 -3.13480 0.00008 0.00000 0.00803 0.00800 -3.12680 D79 2.67980 0.00001 0.00000 0.00420 0.00419 2.68400 D80 -0.45364 -0.00001 0.00000 0.00508 0.00507 -0.44856 D81 1.94318 -0.00019 0.00000 0.00739 0.00743 1.95061 D82 -1.20983 -0.00012 0.00000 0.00619 0.00623 -1.20360 D83 -0.00729 0.00000 0.00000 0.00263 0.00261 -0.00468 D84 3.12288 0.00007 0.00000 0.00143 0.00142 3.12430 D85 -2.70207 0.00011 0.00000 0.01533 0.01529 -2.68677 D86 0.42810 0.00017 0.00000 0.01413 0.01410 0.44220 Item Value Threshold Converged? Maximum Force 0.002760 0.000450 NO RMS Force 0.000528 0.000300 NO Maximum Displacement 0.051258 0.001800 NO RMS Displacement 0.014942 0.001200 NO Predicted change in Energy=-1.356404D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.164878 -2.440868 0.037751 2 6 0 -0.812546 -2.594135 0.332586 3 6 0 -1.823029 -0.077795 0.220892 4 6 0 -2.685843 -1.145243 -0.017938 5 1 0 -2.767231 -3.298221 -0.299016 6 1 0 -3.704349 -0.971455 -0.396730 7 1 0 -2.153192 0.953647 0.015019 8 1 0 -0.332755 -3.579454 0.212495 9 6 0 -0.706481 -0.230007 1.198067 10 1 0 0.112215 0.501213 0.963540 11 1 0 -1.104386 0.052178 2.212975 12 6 0 -0.139219 -1.641894 1.260248 13 1 0 0.964803 -1.620420 1.059160 14 1 0 -0.264658 -2.044207 2.304646 15 8 0 -1.719285 -1.641927 -3.145876 16 6 0 -0.580043 -0.359157 -1.524676 17 6 0 -0.058627 -1.666161 -1.470038 18 1 0 -0.046090 0.558531 -1.264895 19 1 0 0.951277 -1.944819 -1.157868 20 6 0 -1.623132 -0.351421 -2.587149 21 8 0 -2.366741 0.495422 -3.055869 22 6 0 -0.779053 -2.467705 -2.497535 23 8 0 -0.719950 -3.624762 -2.881815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392559 0.000000 3 C 2.394685 2.713949 0.000000 4 C 1.397550 2.394033 1.393175 0.000000 5 H 1.100589 2.171509 3.396023 2.172773 0.000000 6 H 2.172077 3.395220 2.172430 1.100473 2.510295 7 H 3.394611 3.805909 1.102390 2.165674 4.307441 8 H 2.164161 1.102486 3.805602 3.393450 2.503480 9 C 2.891567 2.519804 1.491549 2.496838 3.987717 10 H 3.833808 3.291576 2.152195 3.391644 4.931629 11 H 3.474409 3.259449 2.121729 2.985264 4.505588 12 C 2.497230 1.490198 2.522277 2.892355 3.475798 13 H 3.392833 2.152905 3.294600 3.835772 4.311350 14 H 2.984459 2.119345 3.261491 3.473424 3.822889 15 O 3.312451 3.718679 3.713812 3.311332 3.456315 16 C 3.047359 2.915237 2.161292 2.706027 3.863176 17 C 2.703681 2.163096 2.914663 3.046672 3.372159 18 H 3.896478 3.616449 2.402079 3.380243 4.817891 19 H 3.374314 2.398778 3.617116 3.894535 4.049275 20 C 3.398437 3.769837 2.828414 2.891428 3.902326 21 O 4.270015 4.841747 3.370662 3.467366 4.706629 22 C 2.889447 2.833141 3.767148 3.396049 3.078327 23 O 3.466019 3.376854 4.839892 4.267849 3.311924 6 7 8 9 10 6 H 0.000000 7 H 2.506321 0.000000 8 H 4.305864 4.888967 0.000000 9 C 3.475678 2.212151 3.511385 0.000000 10 H 4.311061 2.497290 4.172998 1.122475 0.000000 11 H 3.823374 2.596854 4.217356 1.126053 1.800789 12 C 3.988135 3.513334 2.211195 1.522852 2.178110 13 H 4.933736 4.175877 2.497661 2.178471 2.288532 14 H 4.503299 4.218540 2.595904 2.170494 2.901682 15 O 3.456561 4.112972 4.117661 4.678582 4.983447 16 C 3.377641 2.562989 3.667319 2.728735 2.722256 17 C 3.863405 3.668240 2.562568 3.098554 3.263280 18 H 4.059240 2.496833 4.403155 2.669100 2.234786 19 H 4.816807 4.406188 2.489712 3.352488 3.344767 20 C 3.084452 2.958960 4.463550 3.896519 4.042995 21 O 3.318425 3.112222 5.605704 4.623709 4.722383 22 C 3.899937 4.461708 2.963010 4.320883 4.646275 23 O 4.703438 5.604254 3.118770 5.307540 5.701134 11 12 13 14 15 11 H 0.000000 12 C 2.170050 0.000000 13 H 2.900072 1.122391 0.000000 14 H 2.260171 1.126214 1.800668 0.000000 15 O 5.653793 4.680869 4.988699 5.655613 0.000000 16 C 3.796600 3.097666 3.263976 4.195541 2.360437 17 C 4.196532 2.731582 2.728798 3.799158 2.359408 18 H 3.670418 3.350654 3.342299 4.423080 3.343604 19 H 4.424515 2.669874 2.240675 3.671154 3.343026 20 C 4.844914 4.320854 4.647939 5.351695 1.409549 21 O 5.436058 5.306490 5.701704 6.293138 2.235075 22 C 5.352061 3.900292 4.050802 4.848184 1.409359 23 O 6.294805 4.628790 4.731497 5.441032 2.236075 16 17 18 19 20 16 C 0.000000 17 C 1.408232 0.000000 18 H 1.093043 2.234165 0.000000 19 H 2.234684 1.093164 2.696841 0.000000 20 C 1.488941 2.328982 2.250207 3.348036 0.000000 21 O 2.503427 3.537610 2.932062 4.535022 1.220571 22 C 2.330672 1.489039 3.348841 2.249924 2.280167 23 O 3.539149 2.503314 4.535246 2.930393 3.408420 21 22 23 21 O 0.000000 22 C 3.407728 0.000000 23 O 4.440510 1.220633 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 0.845047 -0.701623 1.433482 2 6 0 1.305818 -1.356861 0.294371 3 6 0 1.300918 1.357081 0.298390 4 6 0 0.844225 0.695924 1.436475 5 1 0 0.347740 -1.260512 2.240715 6 1 0 0.348318 1.249773 2.247875 7 1 0 1.152572 2.444709 0.196791 8 1 0 1.157727 -2.444248 0.188862 9 6 0 2.402249 0.763202 -0.513457 10 1 0 2.353717 1.147481 -1.566986 11 1 0 3.375702 1.132345 -0.084367 12 6 0 2.404556 -0.759646 -0.516061 13 1 0 2.359356 -1.141041 -1.570697 14 1 0 3.378132 -1.127824 -0.086000 15 8 0 -2.155391 0.000645 0.218358 16 6 0 -0.277231 0.704355 -1.026216 17 6 0 -0.278484 -0.703876 -1.025698 18 1 0 0.140660 1.347636 -1.804869 19 1 0 0.140423 -1.349204 -1.802277 20 6 0 -1.466584 1.140323 -0.243710 21 8 0 -1.948456 2.220349 0.058181 22 6 0 -1.467511 -1.139843 -0.242509 23 8 0 -1.950198 -2.220161 0.057278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578757 0.8579925 0.6506920 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5972456089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003273 -0.000326 -0.000757 Ang= -0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.514969726597E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-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 -0.000608678 0.000582202 0.000137990 2 6 0.000570223 -0.000594356 -0.000236294 3 6 0.000425050 -0.000229126 0.000710641 4 6 0.000075738 -0.000357243 -0.000003297 5 1 -0.000101096 0.000065273 -0.000029812 6 1 -0.000039976 0.000010269 -0.000128296 7 1 0.000142859 -0.000044671 -0.000127983 8 1 0.000138776 0.000051325 -0.000037725 9 6 -0.000199361 0.000315523 -0.000488890 10 1 -0.000021861 -0.000002826 -0.000008107 11 1 -0.000067117 -0.000026553 -0.000045196 12 6 -0.000234974 0.000128048 0.000020178 13 1 -0.000056471 -0.000051075 -0.000161702 14 1 0.000022009 0.000104133 0.000037053 15 8 0.000165139 -0.000034228 0.000220605 16 6 -0.000031796 0.000251538 -0.000042938 17 6 0.000639849 -0.000512250 0.000570934 18 1 -0.000131194 -0.000018641 0.000143423 19 1 -0.000103746 0.000070019 0.000015941 20 6 -0.000301667 -0.000403534 -0.000301942 21 8 0.000072200 -0.000052522 -0.000019407 22 6 -0.000167621 0.000454415 -0.000269446 23 8 -0.000186284 0.000294279 0.000044270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710641 RMS 0.000266800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000624918 RMS 0.000128592 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 15 16 26 29 31 32 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 --- -0.05854 -0.00119 0.00418 0.00609 0.00905 Eigenvalues --- 0.01002 0.01289 0.01462 0.01839 0.02287 Eigenvalues --- 0.02485 0.03065 0.03145 0.03282 0.03513 Eigenvalues --- 0.03595 0.03615 0.03764 0.03871 0.04042 Eigenvalues --- 0.04280 0.04508 0.04700 0.05091 0.05577 Eigenvalues --- 0.06264 0.06690 0.06824 0.07248 0.07547 Eigenvalues --- 0.08697 0.09853 0.10402 0.10659 0.11017 Eigenvalues --- 0.11970 0.14138 0.15327 0.17222 0.23290 Eigenvalues --- 0.26524 0.29051 0.29587 0.30947 0.31812 Eigenvalues --- 0.31968 0.32182 0.32282 0.32373 0.32485 Eigenvalues --- 0.33204 0.33662 0.34228 0.35125 0.36712 Eigenvalues --- 0.37678 0.41174 0.44005 0.46232 0.52185 Eigenvalues --- 0.59903 1.10533 1.11693 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D79 D69 1 0.59422 0.54166 -0.14544 0.13633 -0.13260 D80 D73 D67 A33 D85 1 0.12632 0.12435 0.12403 -0.12096 -0.11398 RFO step: Lambda0=5.447198161D-07 Lambda=-1.19702351D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06619934 RMS(Int)= 0.00247039 Iteration 2 RMS(Cart)= 0.00314593 RMS(Int)= 0.00054009 Iteration 3 RMS(Cart)= 0.00000550 RMS(Int)= 0.00054007 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63156 0.00056 0.00000 0.00720 0.00735 2.63891 R2 2.64099 -0.00038 0.00000 -0.00590 -0.00558 2.63541 R3 2.07981 0.00001 0.00000 0.00092 0.00092 2.08074 R4 2.08340 0.00002 0.00000 -0.00068 -0.00068 2.08272 R5 2.81607 0.00001 0.00000 0.00479 0.00481 2.82088 R6 4.08766 -0.00021 0.00000 -0.01327 -0.01346 4.07420 R7 2.63272 0.00009 0.00000 0.00125 0.00140 2.63412 R8 2.08322 -0.00006 0.00000 -0.00095 -0.00095 2.08226 R9 2.81862 -0.00062 0.00000 -0.01480 -0.01467 2.80395 R10 4.08425 -0.00016 0.00000 0.00782 0.00771 4.09196 R11 2.07959 0.00008 0.00000 0.00159 0.00159 2.08118 R12 2.12117 -0.00002 0.00000 -0.00117 -0.00117 2.12001 R13 2.12793 -0.00002 0.00000 0.00163 0.00163 2.12956 R14 2.87777 0.00007 0.00000 0.00113 0.00130 2.87907 R15 2.12101 -0.00003 0.00000 0.00191 0.00191 2.12292 R16 2.12824 -0.00001 0.00000 -0.00205 -0.00205 2.12618 R17 2.66366 -0.00040 0.00000 -0.00678 -0.00651 2.65715 R18 2.66330 -0.00038 0.00000 -0.00659 -0.00633 2.65697 R19 2.66117 0.00017 0.00000 0.00880 0.00798 2.66916 R20 2.06555 -0.00005 0.00000 -0.00217 -0.00217 2.06339 R21 2.81369 0.00028 0.00000 0.00104 0.00095 2.81464 R22 2.06578 -0.00011 0.00000 -0.00202 -0.00202 2.06376 R23 2.81388 0.00001 0.00000 0.00431 0.00421 2.81809 R24 2.30655 -0.00007 0.00000 0.00007 0.00007 2.30662 R25 2.30666 -0.00030 0.00000 -0.00101 -0.00101 2.30565 A1 2.06289 -0.00002 0.00000 0.00563 0.00488 2.06777 A2 2.10661 0.00012 0.00000 -0.00032 0.00004 2.10665 A3 2.10130 -0.00011 0.00000 -0.00646 -0.00609 2.09521 A4 2.09200 0.00014 0.00000 0.00622 0.00639 2.09839 A5 2.09469 -0.00023 0.00000 0.00606 0.00499 2.09968 A6 1.68586 0.00017 0.00000 0.00217 0.00239 1.68825 A7 2.02892 0.00012 0.00000 -0.00761 -0.00677 2.02215 A8 1.71222 0.00000 0.00000 0.01210 0.01214 1.72437 A9 1.65806 -0.00025 0.00000 -0.02669 -0.02715 1.63091 A10 2.09369 -0.00006 0.00000 0.00315 0.00331 2.09700 A11 2.09177 0.00014 0.00000 -0.00647 -0.00732 2.08445 A12 1.68905 0.00013 0.00000 0.00385 0.00408 1.69313 A13 2.02866 -0.00005 0.00000 0.00672 0.00745 2.03611 A14 1.71451 -0.00008 0.00000 -0.01908 -0.01894 1.69557 A15 1.65622 -0.00015 0.00000 0.00631 0.00578 1.66200 A16 2.06306 0.00007 0.00000 -0.00167 -0.00242 2.06064 A17 2.10032 -0.00005 0.00000 0.00052 0.00089 2.10121 A18 2.10737 -0.00002 0.00000 0.00058 0.00095 2.10832 A19 1.92051 -0.00001 0.00000 0.00849 0.00937 1.92988 A20 1.87589 -0.00003 0.00000 -0.00775 -0.00688 1.86901 A21 1.98254 -0.00001 0.00000 -0.00423 -0.00717 1.97538 A22 1.85751 0.00002 0.00000 0.00220 0.00178 1.85929 A23 1.91857 0.00004 0.00000 0.00330 0.00435 1.92293 A24 1.90410 -0.00001 0.00000 -0.00197 -0.00136 1.90274 A25 1.98091 0.00009 0.00000 0.00807 0.00495 1.98586 A26 1.92318 -0.00015 0.00000 -0.01797 -0.01693 1.90626 A27 1.87412 0.00009 0.00000 0.01436 0.01519 1.88931 A28 1.91915 0.00004 0.00000 -0.00377 -0.00289 1.91626 A29 1.90453 -0.00011 0.00000 -0.00190 -0.00111 1.90342 A30 1.85723 0.00005 0.00000 0.00141 0.00102 1.85826 A31 1.88450 0.00001 0.00000 -0.00015 -0.00009 1.88441 A32 1.87804 0.00000 0.00000 0.01472 0.01365 1.89169 A33 1.55049 -0.00012 0.00000 -0.00612 -0.00574 1.54475 A34 1.74441 0.00009 0.00000 -0.03745 -0.03671 1.70770 A35 2.20077 0.00004 0.00000 0.00081 0.00056 2.20133 A36 1.86701 -0.00006 0.00000 0.00519 0.00538 1.87239 A37 2.10303 0.00004 0.00000 0.00739 0.00708 2.11010 A38 1.87701 -0.00001 0.00000 -0.01492 -0.01592 1.86108 A39 1.54545 -0.00001 0.00000 0.00376 0.00416 1.54961 A40 1.74720 0.00010 0.00000 0.03380 0.03435 1.78155 A41 2.20152 0.00009 0.00000 0.00385 0.00362 2.20514 A42 1.86888 -0.00027 0.00000 -0.01315 -0.01282 1.85606 A43 2.10227 0.00016 0.00000 -0.00043 -0.00070 2.10157 A44 1.90274 0.00004 0.00000 -0.00089 -0.00119 1.90155 A45 2.02799 -0.00004 0.00000 0.00146 0.00160 2.02960 A46 2.35242 0.00000 0.00000 -0.00053 -0.00038 2.35203 A47 1.90160 0.00028 0.00000 0.00896 0.00864 1.91024 A48 2.02961 -0.00033 0.00000 -0.00954 -0.00938 2.02022 A49 2.35191 0.00004 0.00000 0.00064 0.00079 2.35270 D1 -2.95584 0.00002 0.00000 -0.00749 -0.00753 -2.96337 D2 0.58670 -0.00008 0.00000 -0.01901 -0.01939 0.56731 D3 -1.15299 0.00016 0.00000 0.00972 0.01003 -1.14296 D4 0.01796 -0.00005 0.00000 -0.01577 -0.01581 0.00215 D5 -2.72268 -0.00015 0.00000 -0.02730 -0.02767 -2.75036 D6 1.82081 0.00009 0.00000 0.00144 0.00175 1.82256 D7 0.00304 -0.00008 0.00000 -0.03962 -0.03959 -0.03655 D8 2.97716 -0.00011 0.00000 -0.04336 -0.04337 2.93378 D9 -2.97129 -0.00003 0.00000 -0.03197 -0.03197 -3.00325 D10 0.00283 -0.00006 0.00000 -0.03571 -0.03575 -0.03292 D11 -0.56213 0.00005 0.00000 0.11461 0.11467 -0.44746 D12 -2.72305 0.00005 0.00000 0.12747 0.12778 -2.59528 D13 1.54426 0.00003 0.00000 0.12718 0.12712 1.67138 D14 2.96644 -0.00005 0.00000 0.10054 0.10051 3.06694 D15 0.80552 -0.00005 0.00000 0.11340 0.11361 0.91913 D16 -1.21036 -0.00008 0.00000 0.11311 0.11296 -1.09740 D17 1.19336 0.00005 0.00000 0.10222 0.10197 1.29533 D18 -0.96756 0.00005 0.00000 0.11508 0.11508 -0.85248 D19 -2.98343 0.00003 0.00000 0.11479 0.11442 -2.86901 D20 1.00903 -0.00025 0.00000 0.05131 0.05124 1.06027 D21 -3.04643 -0.00015 0.00000 0.05370 0.05333 -2.99311 D22 -0.93994 0.00001 0.00000 0.05657 0.05659 -0.88335 D23 3.12990 -0.00006 0.00000 0.06096 0.06125 -3.09204 D24 -0.92557 0.00003 0.00000 0.06335 0.06334 -0.86223 D25 1.18092 0.00019 0.00000 0.06622 0.06659 1.24752 D26 -1.10349 0.00000 0.00000 0.04975 0.05069 -1.05281 D27 1.12423 0.00010 0.00000 0.05214 0.05278 1.17700 D28 -3.05247 0.00026 0.00000 0.05501 0.05603 -2.99643 D29 2.95649 -0.00007 0.00000 -0.01508 -0.01513 2.94136 D30 -0.01692 -0.00003 0.00000 -0.01131 -0.01132 -0.02824 D31 -0.59030 0.00002 0.00000 -0.00402 -0.00369 -0.59399 D32 2.71948 0.00006 0.00000 -0.00025 0.00011 2.71959 D33 1.14853 -0.00004 0.00000 0.00429 0.00390 1.15243 D34 -1.82488 -0.00001 0.00000 0.00806 0.00771 -1.81717 D35 2.72300 0.00000 0.00000 0.10802 0.10756 2.83056 D36 -1.54440 -0.00001 0.00000 0.11078 0.11073 -1.43367 D37 0.56370 -0.00004 0.00000 0.10026 0.09990 0.66360 D38 -0.80919 0.00008 0.00000 0.11803 0.11783 -0.69136 D39 1.20660 0.00008 0.00000 0.12078 0.12099 1.32759 D40 -2.96850 0.00004 0.00000 0.11026 0.11017 -2.85833 D41 0.96546 -0.00009 0.00000 0.10100 0.10081 1.06627 D42 2.98125 -0.00009 0.00000 0.10376 0.10398 3.08522 D43 -1.19384 -0.00013 0.00000 0.09324 0.09315 -1.10069 D44 -1.00071 -0.00006 0.00000 0.05848 0.05847 -0.94224 D45 3.05341 -0.00007 0.00000 0.05674 0.05709 3.11050 D46 0.94540 -0.00009 0.00000 0.05342 0.05332 0.99872 D47 -3.12461 -0.00001 0.00000 0.05865 0.05836 -3.06625 D48 0.92951 -0.00002 0.00000 0.05691 0.05698 0.98649 D49 -1.17850 -0.00004 0.00000 0.05359 0.05321 -1.12529 D50 1.10904 0.00008 0.00000 0.05373 0.05282 1.16186 D51 -1.12003 0.00007 0.00000 0.05199 0.05144 -1.06859 D52 3.05515 0.00005 0.00000 0.04866 0.04767 3.10281 D53 -0.00071 0.00007 0.00000 -0.14245 -0.14251 -0.14322 D54 2.16241 -0.00003 0.00000 -0.16304 -0.16329 1.99912 D55 -2.08986 -0.00002 0.00000 -0.16456 -0.16433 -2.25419 D56 -2.16107 0.00006 0.00000 -0.15304 -0.15290 -2.31397 D57 0.00205 -0.00004 0.00000 -0.17363 -0.17368 -0.17164 D58 2.03296 -0.00003 0.00000 -0.17515 -0.17472 1.85824 D59 2.09145 0.00002 0.00000 -0.15643 -0.15674 1.93471 D60 -2.02862 -0.00008 0.00000 -0.17701 -0.17752 -2.20614 D61 0.00230 -0.00007 0.00000 -0.17854 -0.17856 -0.17626 D62 -0.00869 0.00000 0.00000 -0.00669 -0.00644 -0.01513 D63 3.12576 -0.00002 0.00000 -0.00151 -0.00115 3.12461 D64 0.00829 0.00002 0.00000 0.00225 0.00199 0.01028 D65 -3.12331 -0.00004 0.00000 -0.00245 -0.00281 -3.12612 D66 -0.00414 0.00011 0.00000 -0.06750 -0.06745 -0.07159 D67 -1.77421 0.00009 0.00000 -0.06222 -0.06174 -1.83594 D68 1.86054 0.00010 0.00000 -0.04113 -0.04074 1.81980 D69 1.77308 -0.00003 0.00000 -0.06329 -0.06369 1.70939 D70 0.00302 -0.00005 0.00000 -0.05801 -0.05798 -0.05496 D71 -2.64542 -0.00003 0.00000 -0.03693 -0.03698 -2.68241 D72 -1.86532 0.00003 0.00000 -0.03355 -0.03390 -1.89922 D73 2.64780 0.00000 0.00000 -0.02827 -0.02818 2.61962 D74 -0.00064 0.00002 0.00000 -0.00718 -0.00719 -0.00783 D75 -1.94895 -0.00003 0.00000 0.00610 0.00681 -1.94214 D76 1.20168 -0.00001 0.00000 -0.00046 0.00012 1.20179 D77 0.00576 -0.00001 0.00000 0.00881 0.00870 0.01446 D78 -3.12680 0.00001 0.00000 0.00224 0.00200 -3.12480 D79 2.68400 0.00004 0.00000 0.03434 0.03441 2.71841 D80 -0.44856 0.00007 0.00000 0.02777 0.02772 -0.42084 D81 1.95061 -0.00008 0.00000 -0.00350 -0.00441 1.94621 D82 -1.20360 -0.00001 0.00000 0.00237 0.00162 -1.20198 D83 -0.00468 -0.00002 0.00000 0.00332 0.00348 -0.00120 D84 3.12430 0.00004 0.00000 0.00919 0.00951 3.13380 D85 -2.68677 0.00000 0.00000 0.02122 0.02121 -2.66557 D86 0.44220 0.00007 0.00000 0.02709 0.02723 0.46944 Item Value Threshold Converged? Maximum Force 0.000625 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.305992 0.001800 NO RMS Displacement 0.066127 0.001200 NO Predicted change in Energy=-4.081819D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.163735 -2.449565 0.063448 2 6 0 -0.806021 -2.594900 0.355960 3 6 0 -1.834580 -0.085312 0.201614 4 6 0 -2.687724 -1.161177 -0.038521 5 1 0 -2.768367 -3.316631 -0.244758 6 1 0 -3.694318 -1.000485 -0.455459 7 1 0 -2.151886 0.939484 -0.049908 8 1 0 -0.324462 -3.583238 0.278675 9 6 0 -0.759557 -0.219470 1.215488 10 1 0 0.020419 0.573719 1.070386 11 1 0 -1.228182 -0.027944 2.222287 12 6 0 -0.111604 -1.598331 1.223670 13 1 0 0.962600 -1.515765 0.905394 14 1 0 -0.102734 -1.993841 2.276952 15 8 0 -1.729564 -1.599107 -3.139443 16 6 0 -0.536336 -0.391736 -1.504109 17 6 0 -0.059620 -1.720824 -1.468075 18 1 0 0.019015 0.499688 -1.205467 19 1 0 0.944913 -2.040613 -1.182913 20 6 0 -1.577639 -0.323868 -2.566901 21 8 0 -2.286153 0.560369 -3.020794 22 6 0 -0.823301 -2.468916 -2.507799 23 8 0 -0.824357 -3.620201 -2.911755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396450 0.000000 3 C 2.391051 2.716577 0.000000 4 C 1.394599 2.398329 1.393917 0.000000 5 H 1.101078 2.175445 3.393027 2.166799 0.000000 6 H 2.170664 3.397473 2.174376 1.101313 2.503261 7 H 3.390965 3.803676 1.101886 2.167955 4.304942 8 H 2.171281 1.102127 3.810759 3.398823 2.513510 9 C 2.876150 2.526582 1.483784 2.485393 3.969892 10 H 3.863250 3.351650 2.151769 3.401996 4.964047 11 H 3.376403 3.201666 2.110481 2.919886 4.390210 12 C 2.506383 1.492744 2.510472 2.901831 3.488155 13 H 3.369693 2.143463 3.219584 3.787028 4.299545 14 H 3.058597 2.132157 3.308898 3.568882 3.900564 15 O 3.342199 3.749984 3.669505 3.274992 3.522527 16 C 3.056195 2.895949 2.165370 2.714491 3.888823 17 C 2.702578 2.155975 2.934834 3.043644 3.373488 18 H 3.882349 3.563034 2.399566 3.383293 4.822525 19 H 3.374071 2.396067 3.669564 3.908849 4.036931 20 C 3.432322 3.781018 2.790629 2.885496 3.970745 21 O 4.311292 4.852729 3.317339 3.466833 4.792706 22 C 2.899733 2.866581 3.747690 3.359106 3.102138 23 O 3.466432 3.424841 4.817578 4.215971 3.314242 6 7 8 9 10 6 H 0.000000 7 H 2.511383 0.000000 8 H 4.308770 4.889014 0.000000 9 C 3.466248 2.209747 3.518787 0.000000 10 H 4.313421 2.471387 4.245708 1.121858 0.000000 11 H 3.768022 2.636668 4.151440 1.126915 1.802188 12 C 4.001591 3.496463 2.208660 1.523537 2.181450 13 H 4.878968 4.079323 2.514707 2.177697 2.298015 14 H 4.620856 4.268220 2.562900 2.169450 2.839601 15 O 3.379700 4.020948 4.194594 4.670090 5.050374 16 C 3.382765 2.548892 3.661816 2.734175 2.805371 17 C 3.841265 3.669607 2.567073 3.153647 3.422736 18 H 4.074540 2.498309 4.357859 2.642799 2.277057 19 H 4.809732 4.444642 2.475327 3.460362 3.573062 20 C 3.065343 2.874208 4.504581 3.871257 4.072998 21 O 3.316645 2.997985 5.648381 4.569982 4.696617 22 C 3.822451 4.407216 3.042202 4.350510 4.772096 23 O 4.597062 5.544657 3.229567 5.348206 5.844661 11 12 13 14 15 11 H 0.000000 12 C 2.170276 0.000000 13 H 2.957592 1.123402 0.000000 14 H 2.265916 1.125127 1.801295 0.000000 15 O 5.609643 4.653444 4.859568 5.669191 0.000000 16 C 3.807496 3.012813 3.052205 4.129307 2.357087 17 C 4.224945 2.695032 2.592362 3.755213 2.365798 18 H 3.685566 3.212389 3.067268 4.284828 3.347049 19 H 4.513155 2.665235 2.153324 3.615303 3.343018 20 C 4.811031 4.259336 4.464333 5.331705 1.406101 21 O 5.381014 5.234894 5.502698 6.273549 2.233206 22 C 5.338164 3.897215 3.968353 4.861970 1.406007 23 O 6.278995 4.658080 4.710891 5.485295 2.226221 16 17 18 19 20 16 C 0.000000 17 C 1.412456 0.000000 18 H 1.091896 2.237369 0.000000 19 H 2.239656 1.092094 2.703872 0.000000 20 C 1.489445 2.337368 2.254119 3.350508 0.000000 21 O 2.503737 3.545734 2.934774 4.536816 1.220609 22 C 2.324741 1.491266 3.349355 2.250633 2.274588 23 O 3.533753 2.505327 4.538301 2.935015 3.398848 21 22 23 21 O 0.000000 22 C 3.402892 0.000000 23 O 4.430113 1.220097 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 0.863498 -0.768399 1.415803 2 6 0 1.318082 -1.384923 0.248188 3 6 0 1.286728 1.329574 0.349730 4 6 0 0.825538 0.624966 1.460512 5 1 0 0.389847 -1.358770 2.215484 6 1 0 0.296746 1.142013 2.276559 7 1 0 1.101831 2.412561 0.265442 8 1 0 1.204541 -2.473055 0.114919 9 6 0 2.415784 0.783248 -0.442971 10 1 0 2.458411 1.267581 -1.453995 11 1 0 3.365344 1.071633 0.090983 12 6 0 2.368537 -0.732627 -0.588077 13 1 0 2.206662 -1.006797 -1.665416 14 1 0 3.367279 -1.160903 -0.296516 15 8 0 -2.148216 0.045524 0.216886 16 6 0 -0.252862 0.685170 -1.029848 17 6 0 -0.290389 -0.726787 -1.027708 18 1 0 0.207290 1.315765 -1.793292 19 1 0 0.091877 -1.385588 -1.810346 20 6 0 -1.432453 1.160276 -0.254423 21 8 0 -1.883490 2.255848 0.039132 22 6 0 -1.494093 -1.113408 -0.236826 23 8 0 -2.010799 -2.172245 0.080219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2586500 0.8607543 0.6536922 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9681968239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.008363 -0.000044 0.006560 Ang= -1.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.509388679520E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-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 0.003042483 -0.003181655 0.000158227 2 6 -0.002594890 0.002758067 -0.000147387 3 6 -0.002415383 0.000941872 -0.004471627 4 6 -0.000531884 0.001665809 -0.000327997 5 1 0.000515001 -0.000234189 0.000235830 6 1 0.000242155 -0.000015274 0.000581263 7 1 -0.000753543 0.000398677 0.000362098 8 1 -0.000486996 -0.000002791 -0.000465202 9 6 0.002448636 -0.001642779 0.003324668 10 1 0.000290939 -0.000352106 -0.000304250 11 1 0.000539635 0.000213157 0.000336351 12 6 0.000710589 -0.000471607 0.000220717 13 1 0.000416611 0.000306113 0.001399750 14 1 -0.000540971 -0.000290456 -0.000157629 15 8 -0.001207970 0.000492192 -0.001465065 16 6 -0.000026267 -0.001679628 0.000705850 17 6 -0.004411974 0.003659567 -0.002353012 18 1 0.000624902 0.000243893 -0.000508070 19 1 0.000414024 -0.000190177 -0.000132616 20 6 0.001436481 0.001355025 0.001900864 21 8 -0.000159717 0.000656533 -0.000173376 22 6 0.001555313 -0.002534722 0.001315177 23 8 0.000892826 -0.002095518 -0.000034564 ------------------------------------------------------------------- Cartesian Forces: Max 0.004471627 RMS 0.001522272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004427581 RMS 0.000760153 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 28 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 --- -0.05865 0.00101 0.00309 0.00636 0.00854 Eigenvalues --- 0.00974 0.01276 0.01456 0.01844 0.02242 Eigenvalues --- 0.02479 0.03063 0.03147 0.03295 0.03519 Eigenvalues --- 0.03592 0.03615 0.03765 0.03888 0.04042 Eigenvalues --- 0.04273 0.04503 0.04697 0.05083 0.05589 Eigenvalues --- 0.06267 0.06679 0.06800 0.07245 0.07547 Eigenvalues --- 0.08686 0.09859 0.10470 0.10649 0.11012 Eigenvalues --- 0.12059 0.14173 0.15329 0.17149 0.23382 Eigenvalues --- 0.26525 0.29111 0.29608 0.30967 0.31809 Eigenvalues --- 0.31977 0.32187 0.32283 0.32373 0.32480 Eigenvalues --- 0.33212 0.33647 0.34269 0.35130 0.36735 Eigenvalues --- 0.37654 0.41164 0.44030 0.46308 0.52218 Eigenvalues --- 0.59891 1.10540 1.11713 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D69 D79 1 0.59542 0.54019 -0.14637 -0.13851 0.13387 D67 A33 D80 D73 D5 1 0.12428 -0.12241 0.12201 0.12073 -0.11230 RFO step: Lambda0=5.575539309D-07 Lambda=-8.66764378D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03749762 RMS(Int)= 0.00086035 Iteration 2 RMS(Cart)= 0.00107031 RMS(Int)= 0.00018100 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00018100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63891 -0.00295 0.00000 -0.00674 -0.00669 2.63222 R2 2.63541 0.00198 0.00000 0.00513 0.00522 2.64063 R3 2.08074 -0.00016 0.00000 -0.00090 -0.00090 2.07984 R4 2.08272 -0.00018 0.00000 0.00067 0.00067 2.08339 R5 2.82088 0.00037 0.00000 -0.00363 -0.00363 2.81725 R6 4.07420 0.00042 0.00000 0.00643 0.00636 4.08057 R7 2.63412 -0.00022 0.00000 -0.00153 -0.00149 2.63263 R8 2.08226 0.00051 0.00000 0.00076 0.00076 2.08302 R9 2.80395 0.00443 0.00000 0.01374 0.01381 2.81776 R10 4.09196 0.00006 0.00000 -0.00125 -0.00128 4.09068 R11 2.08118 -0.00044 0.00000 -0.00155 -0.00155 2.07963 R12 2.12001 -0.00001 0.00000 0.00041 0.00041 2.12041 R13 2.12956 0.00011 0.00000 -0.00116 -0.00116 2.12840 R14 2.87907 -0.00111 0.00000 -0.00154 -0.00147 2.87760 R15 2.12292 0.00002 0.00000 -0.00132 -0.00132 2.12160 R16 2.12618 -0.00005 0.00000 0.00138 0.00138 2.12756 R17 2.65715 0.00220 0.00000 0.00576 0.00585 2.66299 R18 2.65697 0.00241 0.00000 0.00564 0.00573 2.66270 R19 2.66916 -0.00158 0.00000 -0.00734 -0.00762 2.66154 R20 2.06339 0.00038 0.00000 0.00172 0.00172 2.06511 R21 2.81464 -0.00131 0.00000 -0.00140 -0.00143 2.81321 R22 2.06376 0.00040 0.00000 0.00201 0.00201 2.06576 R23 2.81809 -0.00018 0.00000 -0.00274 -0.00277 2.81531 R24 2.30662 0.00063 0.00000 0.00007 0.00007 2.30668 R25 2.30565 0.00199 0.00000 0.00087 0.00087 2.30652 A1 2.06777 0.00002 0.00000 -0.00362 -0.00387 2.06390 A2 2.10665 -0.00054 0.00000 -0.00036 -0.00024 2.10640 A3 2.09521 0.00053 0.00000 0.00483 0.00495 2.10017 A4 2.09839 -0.00061 0.00000 -0.00611 -0.00608 2.09231 A5 2.09968 0.00115 0.00000 -0.00005 -0.00044 2.09925 A6 1.68825 -0.00084 0.00000 -0.00459 -0.00451 1.68374 A7 2.02215 -0.00067 0.00000 0.00309 0.00341 2.02556 A8 1.72437 -0.00009 0.00000 -0.00851 -0.00856 1.71580 A9 1.63091 0.00137 0.00000 0.02203 0.02187 1.65278 A10 2.09700 0.00028 0.00000 -0.00175 -0.00170 2.09530 A11 2.08445 -0.00074 0.00000 0.00288 0.00259 2.08704 A12 1.69313 -0.00070 0.00000 -0.00233 -0.00223 1.69089 A13 2.03611 0.00033 0.00000 -0.00403 -0.00379 2.03232 A14 1.69557 0.00029 0.00000 0.01211 0.01212 1.70769 A15 1.66200 0.00080 0.00000 -0.00215 -0.00230 1.65970 A16 2.06064 -0.00038 0.00000 0.00187 0.00161 2.06225 A17 2.10121 0.00027 0.00000 -0.00102 -0.00089 2.10032 A18 2.10832 0.00010 0.00000 -0.00040 -0.00027 2.10805 A19 1.92988 0.00037 0.00000 -0.00597 -0.00570 1.92418 A20 1.86901 0.00024 0.00000 0.00328 0.00359 1.87260 A21 1.97538 -0.00029 0.00000 0.00610 0.00512 1.98050 A22 1.85929 -0.00006 0.00000 -0.00023 -0.00037 1.85892 A23 1.92293 -0.00034 0.00000 -0.00386 -0.00347 1.91946 A24 1.90274 0.00012 0.00000 0.00064 0.00080 1.90354 A25 1.98586 -0.00017 0.00000 -0.00253 -0.00362 1.98223 A26 1.90626 0.00084 0.00000 0.01283 0.01321 1.91947 A27 1.88931 -0.00037 0.00000 -0.01084 -0.01057 1.87874 A28 1.91626 -0.00054 0.00000 0.00068 0.00099 1.91725 A29 1.90342 0.00045 0.00000 0.00103 0.00128 1.90470 A30 1.85826 -0.00022 0.00000 -0.00132 -0.00144 1.85682 A31 1.88441 -0.00035 0.00000 -0.00018 -0.00017 1.88424 A32 1.89169 0.00005 0.00000 -0.00871 -0.00897 1.88272 A33 1.54475 0.00046 0.00000 0.00413 0.00420 1.54895 A34 1.70770 -0.00031 0.00000 0.02136 0.02158 1.72928 A35 2.20133 -0.00022 0.00000 0.00003 -0.00006 2.20126 A36 1.87239 0.00019 0.00000 -0.00437 -0.00430 1.86808 A37 2.11010 -0.00011 0.00000 -0.00300 -0.00310 2.10700 A38 1.86108 0.00020 0.00000 0.01091 0.01069 1.87177 A39 1.54961 0.00000 0.00000 -0.00478 -0.00469 1.54492 A40 1.78155 -0.00066 0.00000 -0.01834 -0.01825 1.76330 A41 2.20514 -0.00061 0.00000 -0.00299 -0.00308 2.20206 A42 1.85606 0.00174 0.00000 0.01082 0.01095 1.86702 A43 2.10157 -0.00101 0.00000 -0.00249 -0.00259 2.09898 A44 1.90155 -0.00002 0.00000 0.00132 0.00121 1.90276 A45 2.02960 0.00030 0.00000 -0.00135 -0.00130 2.02830 A46 2.35203 -0.00028 0.00000 0.00001 0.00006 2.35209 A47 1.91024 -0.00156 0.00000 -0.00753 -0.00764 1.90260 A48 2.02022 0.00205 0.00000 0.00884 0.00889 2.02911 A49 2.35270 -0.00049 0.00000 -0.00132 -0.00127 2.35143 D1 -2.96337 0.00018 0.00000 0.00527 0.00524 -2.95813 D2 0.56731 0.00071 0.00000 0.01371 0.01358 0.58089 D3 -1.14296 -0.00062 0.00000 -0.00939 -0.00932 -1.15228 D4 0.00215 0.00035 0.00000 0.01122 0.01121 0.01336 D5 -2.75036 0.00088 0.00000 0.01966 0.01954 -2.73081 D6 1.82256 -0.00045 0.00000 -0.00344 -0.00335 1.81920 D7 -0.03655 0.00036 0.00000 0.02470 0.02472 -0.01183 D8 2.93378 0.00038 0.00000 0.02763 0.02764 2.96143 D9 -3.00325 0.00029 0.00000 0.01932 0.01931 -2.98394 D10 -0.03292 0.00032 0.00000 0.02225 0.02224 -0.01069 D11 -0.44746 -0.00064 0.00000 -0.06961 -0.06958 -0.51704 D12 -2.59528 -0.00045 0.00000 -0.07838 -0.07831 -2.67359 D13 1.67138 -0.00043 0.00000 -0.07774 -0.07778 1.59360 D14 3.06694 -0.00012 0.00000 -0.05959 -0.05955 3.00739 D15 0.91913 0.00007 0.00000 -0.06835 -0.06828 0.85085 D16 -1.09740 0.00008 0.00000 -0.06771 -0.06775 -1.16515 D17 1.29533 -0.00061 0.00000 -0.06169 -0.06169 1.23364 D18 -0.85248 -0.00042 0.00000 -0.07045 -0.07042 -0.92290 D19 -2.86901 -0.00041 0.00000 -0.06981 -0.06989 -2.93890 D20 1.06027 0.00125 0.00000 -0.02070 -0.02071 1.03956 D21 -2.99311 0.00064 0.00000 -0.02338 -0.02352 -3.01662 D22 -0.88335 -0.00046 0.00000 -0.02896 -0.02894 -0.91229 D23 -3.09204 0.00038 0.00000 -0.03024 -0.03011 -3.12215 D24 -0.86223 -0.00023 0.00000 -0.03291 -0.03291 -0.89515 D25 1.24752 -0.00134 0.00000 -0.03850 -0.03833 1.20918 D26 -1.05281 -0.00004 0.00000 -0.02383 -0.02348 -1.07628 D27 1.17700 -0.00065 0.00000 -0.02651 -0.02628 1.15072 D28 -2.99643 -0.00175 0.00000 -0.03209 -0.03170 -3.02813 D29 2.94136 0.00012 0.00000 0.00896 0.00895 2.95031 D30 -0.02824 0.00008 0.00000 0.00608 0.00607 -0.02217 D31 -0.59399 -0.00020 0.00000 -0.00024 -0.00014 -0.59413 D32 2.71959 -0.00025 0.00000 -0.00312 -0.00301 2.71658 D33 1.15243 0.00014 0.00000 -0.00349 -0.00358 1.14884 D34 -1.81717 0.00010 0.00000 -0.00637 -0.00646 -1.82363 D35 2.83056 -0.00024 0.00000 -0.06166 -0.06181 2.76875 D36 -1.43367 0.00001 0.00000 -0.06320 -0.06322 -1.49689 D37 0.66360 0.00015 0.00000 -0.05651 -0.05664 0.60696 D38 -0.69136 -0.00055 0.00000 -0.07011 -0.07018 -0.76155 D39 1.32759 -0.00030 0.00000 -0.07165 -0.07158 1.25600 D40 -2.85833 -0.00016 0.00000 -0.06496 -0.06501 -2.92334 D41 1.06627 0.00026 0.00000 -0.05826 -0.05837 1.00791 D42 3.08522 0.00051 0.00000 -0.05980 -0.05977 3.02546 D43 -1.10069 0.00065 0.00000 -0.05310 -0.05320 -1.15389 D44 -0.94224 0.00026 0.00000 -0.02746 -0.02747 -0.96971 D45 3.11050 0.00029 0.00000 -0.02718 -0.02706 3.08344 D46 0.99872 0.00035 0.00000 -0.02587 -0.02591 0.97281 D47 -3.06625 0.00006 0.00000 -0.02782 -0.02792 -3.09417 D48 0.98649 0.00010 0.00000 -0.02755 -0.02751 0.95898 D49 -1.12529 0.00016 0.00000 -0.02623 -0.02636 -1.15165 D50 1.16186 -0.00048 0.00000 -0.02535 -0.02567 1.13619 D51 -1.06859 -0.00044 0.00000 -0.02507 -0.02526 -1.09385 D52 3.10281 -0.00038 0.00000 -0.02376 -0.02411 3.07871 D53 -0.14322 -0.00008 0.00000 0.08332 0.08324 -0.05998 D54 1.99912 0.00049 0.00000 0.09876 0.09866 2.09778 D55 -2.25419 0.00018 0.00000 0.09814 0.09822 -2.15597 D56 -2.31397 -0.00008 0.00000 0.08963 0.08963 -2.22434 D57 -0.17164 0.00049 0.00000 0.10507 0.10505 -0.06658 D58 1.85824 0.00018 0.00000 0.10446 0.10461 1.96285 D59 1.93471 0.00012 0.00000 0.09173 0.09159 2.02630 D60 -2.20614 0.00069 0.00000 0.10718 0.10700 -2.09913 D61 -0.17626 0.00038 0.00000 0.10656 0.10656 -0.06970 D62 -0.01513 -0.00002 0.00000 0.00342 0.00349 -0.01164 D63 3.12461 -0.00007 0.00000 -0.00217 -0.00208 3.12253 D64 0.01028 -0.00008 0.00000 -0.00291 -0.00297 0.00731 D65 -3.12612 0.00018 0.00000 0.00077 0.00069 -3.12543 D66 -0.07159 -0.00045 0.00000 0.03127 0.03129 -0.04030 D67 -1.83594 -0.00034 0.00000 0.03010 0.03026 -1.80568 D68 1.81980 -0.00039 0.00000 0.01963 0.01977 1.83957 D69 1.70939 0.00010 0.00000 0.02967 0.02954 1.73893 D70 -0.05496 0.00021 0.00000 0.02850 0.02851 -0.02645 D71 -2.68241 0.00016 0.00000 0.01803 0.01802 -2.66438 D72 -1.89922 -0.00021 0.00000 0.01254 0.01242 -1.88680 D73 2.61962 -0.00010 0.00000 0.01137 0.01139 2.63101 D74 -0.00783 -0.00015 0.00000 0.00090 0.00090 -0.00692 D75 -1.94214 0.00012 0.00000 -0.00047 -0.00030 -1.94245 D76 1.20179 0.00018 0.00000 0.00659 0.00674 1.20853 D77 0.01446 0.00010 0.00000 -0.00274 -0.00277 0.01168 D78 -3.12480 0.00017 0.00000 0.00432 0.00427 -3.12053 D79 2.71841 -0.00023 0.00000 -0.01778 -0.01777 2.70064 D80 -0.42084 -0.00016 0.00000 -0.01072 -0.01073 -0.43158 D81 1.94621 0.00069 0.00000 0.00957 0.00931 1.95552 D82 -1.20198 0.00038 0.00000 0.00494 0.00473 -1.19725 D83 -0.00120 0.00014 0.00000 0.00119 0.00123 0.00003 D84 3.13380 -0.00018 0.00000 -0.00345 -0.00336 3.13045 D85 -2.66557 0.00001 0.00000 -0.00802 -0.00800 -2.67357 D86 0.46944 -0.00030 0.00000 -0.01265 -0.01259 0.45685 Item Value Threshold Converged? Maximum Force 0.004428 0.000450 NO RMS Force 0.000760 0.000300 NO Maximum Displacement 0.185645 0.001800 NO RMS Displacement 0.037490 0.001200 NO Predicted change in Energy=-5.162160D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.160137 -2.446632 0.048166 2 6 0 -0.806568 -2.591979 0.342995 3 6 0 -1.829363 -0.081331 0.211494 4 6 0 -2.685657 -1.154038 -0.026967 5 1 0 -2.760245 -3.310311 -0.276262 6 1 0 -3.699945 -0.988346 -0.420481 7 1 0 -2.156710 0.946895 -0.013525 8 1 0 -0.324716 -3.578174 0.239516 9 6 0 -0.729525 -0.224929 1.208035 10 1 0 0.073548 0.533840 1.012088 11 1 0 -1.160398 0.019064 2.219654 12 6 0 -0.126145 -1.622466 1.248326 13 1 0 0.968419 -1.572335 1.003633 14 1 0 -0.199065 -2.025756 2.296940 15 8 0 -1.727315 -1.620977 -3.146145 16 6 0 -0.560772 -0.372673 -1.518157 17 6 0 -0.063746 -1.689701 -1.472734 18 1 0 -0.014507 0.532014 -1.240021 19 1 0 0.944711 -1.988773 -1.175145 20 6 0 -1.601659 -0.335835 -2.581828 21 8 0 -2.324128 0.530659 -3.047871 22 6 0 -0.805089 -2.470060 -2.502758 23 8 0 -0.774182 -3.626818 -2.890979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392910 0.000000 3 C 2.393895 2.714176 0.000000 4 C 1.397360 2.394895 1.393127 0.000000 5 H 1.100602 2.171712 3.395697 2.171917 0.000000 6 H 2.171921 3.395021 2.172820 1.100495 2.509055 7 H 3.394090 3.804421 1.102288 2.166538 4.307794 8 H 2.164664 1.102483 3.806922 3.394331 2.503912 9 C 2.885812 2.521340 1.491093 2.492975 3.980772 10 H 3.847299 3.315574 2.154172 3.397319 4.946486 11 H 3.434311 3.234901 2.119033 2.958021 4.458009 12 C 2.501351 1.490823 2.520132 2.897740 3.480182 13 H 3.386026 2.150975 3.267745 3.819604 4.308320 14 H 3.013292 2.123104 3.284470 3.513343 3.851116 15 O 3.327562 3.736940 3.695222 3.296320 3.486693 16 C 3.051662 2.906823 2.164693 2.710961 3.874235 17 C 2.698321 2.159343 2.922478 3.041643 3.365862 18 H 3.890435 3.590631 2.403495 3.383683 4.819893 19 H 3.368413 2.394908 3.640960 3.898034 4.034991 20 C 3.418220 3.778484 2.814119 2.893410 3.937698 21 O 4.298442 4.853023 3.353026 3.477753 4.756581 22 C 2.888584 2.848364 3.757968 3.376091 3.079925 23 O 3.457207 3.395664 4.827962 4.239215 3.298692 6 7 8 9 10 6 H 0.000000 7 H 2.508455 0.000000 8 H 4.305226 4.888403 0.000000 9 C 3.472502 2.214100 3.513709 0.000000 10 H 4.313763 2.489287 4.202873 1.122074 0.000000 11 H 3.799275 2.615454 4.190397 1.126303 1.801619 12 C 3.994881 3.509570 2.209507 1.522761 2.178381 13 H 4.915564 4.140962 2.505886 2.177222 2.288414 14 H 4.551567 4.243499 2.580462 2.170272 2.876924 15 O 3.423556 4.073286 4.154588 4.680109 5.017693 16 C 3.382063 2.559726 3.663382 2.735403 2.761570 17 C 3.849816 3.668982 2.562466 3.126554 3.337263 18 H 4.070086 2.503089 4.379373 2.660299 2.253830 19 H 4.810739 4.425644 2.477681 3.404961 3.450578 20 C 3.082206 2.923980 4.483673 3.890498 4.059419 21 O 3.332180 3.067334 5.629127 4.607212 4.715096 22 C 3.861547 4.438327 2.996455 4.337777 4.706332 23 O 4.650267 5.577632 3.162971 5.326984 5.767465 11 12 13 14 15 11 H 0.000000 12 C 2.169741 0.000000 13 H 2.922861 1.122702 0.000000 14 H 2.260845 1.125856 1.800348 0.000000 15 O 5.639409 4.677085 4.948738 5.668031 0.000000 16 C 3.805817 3.066645 3.183872 4.173546 2.359963 17 C 4.213816 2.722606 2.685429 3.787042 2.360613 18 H 3.680426 3.293345 3.229305 4.368792 3.346998 19 H 4.470744 2.674720 2.218345 3.655813 3.340635 20 C 4.834759 4.301469 4.581458 5.350278 1.409196 21 O 5.418747 5.284353 5.628333 6.294296 2.235035 22 C 5.350061 3.905127 4.030635 4.858166 1.409039 23 O 6.289689 4.644484 4.735564 5.459732 2.235390 16 17 18 19 20 16 C 0.000000 17 C 1.408425 0.000000 18 H 1.092807 2.234412 0.000000 19 H 2.235155 1.093155 2.697903 0.000000 20 C 1.488689 2.329854 2.252257 3.345887 0.000000 21 O 2.503089 3.538416 2.933032 4.532102 1.220643 22 C 2.329841 1.489799 3.351414 2.248555 2.279406 23 O 3.538310 2.503710 4.538574 2.929484 3.407471 21 22 23 21 O 0.000000 22 C 3.407190 0.000000 23 O 4.439770 1.220557 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 0.855305 -0.738761 1.419479 2 6 0 1.317075 -1.365828 0.264597 3 6 0 1.289966 1.347452 0.328828 4 6 0 0.834168 0.658098 1.450363 5 1 0 0.369977 -1.319760 2.218367 6 1 0 0.323476 1.188367 2.268348 7 1 0 1.122637 2.433558 0.242715 8 1 0 1.185734 -2.453361 0.140131 9 6 0 2.409007 0.781973 -0.478227 10 1 0 2.398936 1.215248 -1.513226 11 1 0 3.370973 1.119411 0.000640 12 6 0 2.396310 -0.739004 -0.550815 13 1 0 2.309623 -1.068908 -1.620444 14 1 0 3.381206 -1.134561 -0.175228 15 8 0 -2.154990 0.015246 0.218535 16 6 0 -0.269888 0.699961 -1.025242 17 6 0 -0.284298 -0.708389 -1.026195 18 1 0 0.166397 1.340287 -1.795867 19 1 0 0.118146 -1.357154 -1.808584 20 6 0 -1.457356 1.147684 -0.247001 21 8 0 -1.931968 2.232648 0.048917 22 6 0 -1.476534 -1.131629 -0.239466 23 8 0 -1.966746 -2.206954 0.065700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580750 0.8581028 0.6508836 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6304790031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.003006 0.000084 -0.005281 Ang= 0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.514389433488E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-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 -0.000217987 0.000252715 0.000160737 2 6 0.000241528 -0.000251637 0.000064778 3 6 0.000406797 -0.000099232 0.000305530 4 6 0.000085703 -0.000088043 -0.000038416 5 1 -0.000020448 -0.000020404 -0.000030439 6 1 -0.000065397 0.000005511 0.000005279 7 1 0.000017325 -0.000024365 0.000145212 8 1 0.000033783 0.000001448 -0.000154678 9 6 -0.000436888 0.000068815 -0.000372440 10 1 -0.000015766 -0.000022513 -0.000199989 11 1 0.000110011 0.000130900 -0.000004612 12 6 -0.000033402 0.000011838 -0.000058962 13 1 0.000054257 -0.000142534 0.000121593 14 1 -0.000196977 -0.000001112 -0.000012758 15 8 0.000171049 -0.000147970 0.000101146 16 6 -0.000271865 0.000095785 0.000039047 17 6 0.000385818 -0.000031371 -0.000011108 18 1 -0.000029458 -0.000009203 -0.000114707 19 1 -0.000015857 0.000041768 0.000141131 20 6 -0.000031785 -0.000005379 -0.000052391 21 8 -0.000001749 -0.000046478 0.000019453 22 6 -0.000097829 0.000090088 -0.000030654 23 8 -0.000070863 0.000191373 -0.000022753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436888 RMS 0.000146784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000558303 RMS 0.000075742 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 15 16 25 26 28 29 31 32 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05922 0.00079 0.00430 0.00620 0.00862 Eigenvalues --- 0.00975 0.01263 0.01440 0.01850 0.02186 Eigenvalues --- 0.02479 0.03077 0.03146 0.03274 0.03514 Eigenvalues --- 0.03589 0.03617 0.03766 0.03885 0.04041 Eigenvalues --- 0.04276 0.04483 0.04721 0.05093 0.05626 Eigenvalues --- 0.06271 0.06706 0.06843 0.07265 0.07576 Eigenvalues --- 0.08715 0.09868 0.10483 0.10717 0.11021 Eigenvalues --- 0.12095 0.14193 0.15330 0.17217 0.23488 Eigenvalues --- 0.26535 0.29167 0.29656 0.30989 0.31816 Eigenvalues --- 0.31980 0.32194 0.32283 0.32374 0.32488 Eigenvalues --- 0.33235 0.33681 0.34304 0.35133 0.36847 Eigenvalues --- 0.37683 0.41243 0.44183 0.46311 0.52442 Eigenvalues --- 0.60108 1.10542 1.11723 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D69 D79 1 0.59477 0.53973 -0.14429 -0.13876 0.13016 D67 A33 D73 D80 D5 1 0.12907 -0.12448 0.12068 0.11790 -0.11274 RFO step: Lambda0=2.116480104D-08 Lambda=-1.88589624D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04229778 RMS(Int)= 0.00082162 Iteration 2 RMS(Cart)= 0.00110987 RMS(Int)= 0.00021397 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00021397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63222 0.00017 0.00000 0.00214 0.00220 2.63442 R2 2.64063 -0.00011 0.00000 -0.00197 -0.00181 2.63881 R3 2.07984 0.00004 0.00000 0.00032 0.00032 2.08016 R4 2.08339 0.00003 0.00000 -0.00050 -0.00050 2.08289 R5 2.81725 -0.00012 0.00000 -0.00030 -0.00029 2.81695 R6 4.08057 0.00003 0.00000 0.00889 0.00886 4.08942 R7 2.63263 0.00002 0.00000 0.00142 0.00150 2.63413 R8 2.08302 -0.00006 0.00000 -0.00008 -0.00008 2.08294 R9 2.81776 -0.00056 0.00000 -0.00519 -0.00519 2.81257 R10 4.09068 -0.00005 0.00000 -0.00851 -0.00858 4.08210 R11 2.07963 0.00006 0.00000 0.00069 0.00069 2.08032 R12 2.12041 0.00001 0.00000 0.00109 0.00109 2.12151 R13 2.12840 -0.00002 0.00000 -0.00027 -0.00027 2.12813 R14 2.87760 0.00013 0.00000 0.00120 0.00121 2.87881 R15 2.12160 0.00002 0.00000 -0.00062 -0.00062 2.12097 R16 2.12756 0.00000 0.00000 0.00061 0.00061 2.12817 R17 2.66299 -0.00007 0.00000 -0.00150 -0.00140 2.66159 R18 2.66270 -0.00024 0.00000 -0.00209 -0.00200 2.66070 R19 2.66154 0.00010 0.00000 0.00184 0.00155 2.66309 R20 2.06511 -0.00005 0.00000 0.00009 0.00009 2.06519 R21 2.81321 -0.00001 0.00000 0.00135 0.00131 2.81452 R22 2.06576 0.00001 0.00000 -0.00067 -0.00067 2.06509 R23 2.81531 -0.00003 0.00000 -0.00115 -0.00119 2.81413 R24 2.30668 -0.00004 0.00000 -0.00034 -0.00034 2.30634 R25 2.30652 -0.00018 0.00000 -0.00015 -0.00015 2.30637 A1 2.06390 0.00000 0.00000 0.00075 0.00048 2.06439 A2 2.10640 0.00001 0.00000 0.00013 0.00027 2.10667 A3 2.10017 -0.00001 0.00000 -0.00062 -0.00050 2.09967 A4 2.09231 0.00004 0.00000 0.00284 0.00292 2.09523 A5 2.09925 -0.00012 0.00000 -0.00990 -0.01013 2.08911 A6 1.68374 0.00009 0.00000 0.00889 0.00883 1.69258 A7 2.02556 0.00008 0.00000 0.00636 0.00655 2.03211 A8 1.71580 0.00000 0.00000 -0.00617 -0.00597 1.70983 A9 1.65278 -0.00013 0.00000 -0.00144 -0.00164 1.65114 A10 2.09530 -0.00001 0.00000 -0.00136 -0.00129 2.09401 A11 2.08704 0.00003 0.00000 0.00845 0.00819 2.09523 A12 1.69089 0.00009 0.00000 -0.00291 -0.00292 1.68798 A13 2.03232 -0.00003 0.00000 -0.00473 -0.00453 2.02779 A14 1.70769 -0.00001 0.00000 0.00311 0.00330 1.71100 A15 1.65970 -0.00007 0.00000 -0.00616 -0.00639 1.65331 A16 2.06225 0.00002 0.00000 0.00131 0.00106 2.06331 A17 2.10032 -0.00001 0.00000 0.00045 0.00056 2.10088 A18 2.10805 -0.00001 0.00000 -0.00171 -0.00159 2.10647 A19 1.92418 -0.00008 0.00000 -0.00449 -0.00415 1.92003 A20 1.87260 -0.00003 0.00000 0.00353 0.00377 1.87637 A21 1.98050 0.00008 0.00000 0.00370 0.00273 1.98323 A22 1.85892 0.00001 0.00000 -0.00175 -0.00190 1.85702 A23 1.91946 0.00003 0.00000 -0.00030 -0.00009 1.91937 A24 1.90354 -0.00002 0.00000 -0.00089 -0.00055 1.90299 A25 1.98223 -0.00001 0.00000 0.00076 -0.00021 1.98203 A26 1.91947 -0.00007 0.00000 0.00067 0.00094 1.92041 A27 1.87874 0.00001 0.00000 -0.00425 -0.00394 1.87480 A28 1.91725 0.00008 0.00000 0.00295 0.00322 1.92047 A29 1.90470 -0.00002 0.00000 -0.00194 -0.00164 1.90306 A30 1.85682 0.00001 0.00000 0.00168 0.00154 1.85835 A31 1.88424 0.00005 0.00000 0.00024 0.00025 1.88449 A32 1.88272 -0.00002 0.00000 -0.00644 -0.00722 1.87551 A33 1.54895 -0.00002 0.00000 -0.00406 -0.00377 1.54518 A34 1.72928 0.00005 0.00000 0.02429 0.02469 1.75397 A35 2.20126 0.00000 0.00000 -0.00036 -0.00039 2.20088 A36 1.86808 0.00000 0.00000 -0.00058 -0.00051 1.86757 A37 2.10700 -0.00001 0.00000 -0.00491 -0.00497 2.10203 A38 1.87177 0.00000 0.00000 0.00892 0.00814 1.87992 A39 1.54492 0.00000 0.00000 0.00505 0.00537 1.55029 A40 1.76330 0.00000 0.00000 -0.02650 -0.02610 1.73720 A41 2.20206 0.00004 0.00000 -0.00139 -0.00145 2.20061 A42 1.86702 -0.00010 0.00000 -0.00102 -0.00094 1.86608 A43 2.09898 0.00007 0.00000 0.00784 0.00780 2.10679 A44 1.90276 -0.00004 0.00000 0.00000 -0.00012 1.90264 A45 2.02830 0.00000 0.00000 -0.00038 -0.00032 2.02798 A46 2.35209 0.00004 0.00000 0.00039 0.00045 2.35254 A47 1.90260 0.00009 0.00000 0.00150 0.00138 1.90398 A48 2.02911 -0.00016 0.00000 -0.00308 -0.00302 2.02609 A49 2.35143 0.00008 0.00000 0.00161 0.00167 2.35310 D1 -2.95813 0.00001 0.00000 0.00808 0.00815 -2.94998 D2 0.58089 -0.00004 0.00000 0.00866 0.00856 0.58945 D3 -1.15228 0.00008 0.00000 0.00701 0.00733 -1.14495 D4 0.01336 -0.00001 0.00000 0.00979 0.00979 0.02314 D5 -2.73081 -0.00006 0.00000 0.01037 0.01020 -2.72061 D6 1.81920 0.00007 0.00000 0.00872 0.00896 1.82817 D7 -0.01183 0.00000 0.00000 0.01434 0.01434 0.00251 D8 2.96143 0.00001 0.00000 0.01448 0.01442 2.97585 D9 -2.98394 0.00002 0.00000 0.01256 0.01263 -2.97131 D10 -0.01069 0.00002 0.00000 0.01270 0.01271 0.00203 D11 -0.51704 -0.00003 0.00000 -0.05893 -0.05888 -0.57592 D12 -2.67359 -0.00007 0.00000 -0.06387 -0.06367 -2.73726 D13 1.59360 -0.00005 0.00000 -0.06386 -0.06381 1.52979 D14 3.00739 -0.00007 0.00000 -0.05778 -0.05786 2.94954 D15 0.85085 -0.00011 0.00000 -0.06272 -0.06265 0.78820 D16 -1.16515 -0.00009 0.00000 -0.06271 -0.06279 -1.22794 D17 1.23364 -0.00002 0.00000 -0.05125 -0.05145 1.18219 D18 -0.92290 -0.00006 0.00000 -0.05619 -0.05625 -0.97915 D19 -2.93890 -0.00004 0.00000 -0.05618 -0.05638 -2.99529 D20 1.03956 -0.00015 0.00000 -0.05567 -0.05573 0.98383 D21 -3.01662 -0.00011 0.00000 -0.05342 -0.05350 -3.07012 D22 -0.91229 -0.00004 0.00000 -0.04659 -0.04659 -0.95889 D23 -3.12215 -0.00009 0.00000 -0.05195 -0.05194 3.10910 D24 -0.89515 -0.00004 0.00000 -0.04971 -0.04970 -0.94485 D25 1.20918 0.00002 0.00000 -0.04288 -0.04280 1.16639 D26 -1.07628 -0.00003 0.00000 -0.04677 -0.04655 -1.12283 D27 1.15072 0.00002 0.00000 -0.04453 -0.04432 1.10641 D28 -3.02813 0.00008 0.00000 -0.03769 -0.03741 -3.06555 D29 2.95031 0.00002 0.00000 0.00451 0.00448 2.95479 D30 -0.02217 0.00002 0.00000 0.00415 0.00418 -0.01799 D31 -0.59413 -0.00001 0.00000 0.01007 0.01018 -0.58395 D32 2.71658 -0.00001 0.00000 0.00972 0.00988 2.72646 D33 1.14884 -0.00003 0.00000 0.00299 0.00272 1.15156 D34 -1.82363 -0.00003 0.00000 0.00263 0.00242 -1.82122 D35 2.76875 -0.00001 0.00000 -0.06168 -0.06183 2.70692 D36 -1.49689 -0.00004 0.00000 -0.06414 -0.06415 -1.56104 D37 0.60696 -0.00004 0.00000 -0.06054 -0.06053 0.54643 D38 -0.76155 -0.00003 0.00000 -0.05569 -0.05575 -0.81729 D39 1.25600 -0.00007 0.00000 -0.05815 -0.05807 1.19794 D40 -2.92334 -0.00007 0.00000 -0.05455 -0.05444 -2.97778 D41 1.00791 -0.00008 0.00000 -0.05631 -0.05619 0.95172 D42 3.02546 -0.00012 0.00000 -0.05876 -0.05851 2.96695 D43 -1.15389 -0.00012 0.00000 -0.05517 -0.05489 -1.20877 D44 -0.96971 -0.00005 0.00000 -0.05156 -0.05148 -1.02119 D45 3.08344 -0.00004 0.00000 -0.04816 -0.04806 3.03538 D46 0.97281 -0.00003 0.00000 -0.04418 -0.04416 0.92865 D47 -3.09417 -0.00006 0.00000 -0.05017 -0.05020 3.13881 D48 0.95898 -0.00005 0.00000 -0.04677 -0.04678 0.91220 D49 -1.15165 -0.00004 0.00000 -0.04280 -0.04288 -1.19453 D50 1.13619 -0.00002 0.00000 -0.04462 -0.04483 1.09135 D51 -1.09385 -0.00001 0.00000 -0.04122 -0.04141 -1.13526 D52 3.07871 0.00001 0.00000 -0.03724 -0.03751 3.04120 D53 -0.05998 0.00008 0.00000 0.07982 0.07988 0.01990 D54 2.09778 0.00004 0.00000 0.08351 0.08343 2.18121 D55 -2.15597 0.00008 0.00000 0.08609 0.08616 -2.06981 D56 -2.22434 0.00010 0.00000 0.08324 0.08339 -2.14095 D57 -0.06658 0.00006 0.00000 0.08693 0.08695 0.02036 D58 1.96285 0.00010 0.00000 0.08951 0.08967 2.05252 D59 2.02630 0.00008 0.00000 0.08604 0.08604 2.11234 D60 -2.09913 0.00004 0.00000 0.08973 0.08960 -2.00954 D61 -0.06970 0.00008 0.00000 0.09231 0.09232 0.02262 D62 -0.01164 0.00001 0.00000 0.00809 0.00824 -0.00339 D63 3.12253 0.00001 0.00000 0.00954 0.00975 3.13228 D64 0.00731 -0.00001 0.00000 -0.00195 -0.00210 0.00521 D65 -3.12543 -0.00001 0.00000 -0.00535 -0.00555 -3.13098 D66 -0.04030 0.00009 0.00000 0.06092 0.06092 0.02062 D67 -1.80568 0.00007 0.00000 0.04768 0.04790 -1.75779 D68 1.83957 0.00005 0.00000 0.03434 0.03447 1.87404 D69 1.73893 0.00006 0.00000 0.05010 0.04989 1.78882 D70 -0.02645 0.00004 0.00000 0.03687 0.03686 0.01041 D71 -2.66438 0.00001 0.00000 0.02352 0.02344 -2.64094 D72 -1.88680 0.00004 0.00000 0.03640 0.03627 -1.85052 D73 2.63101 0.00002 0.00000 0.02317 0.02325 2.65426 D74 -0.00692 0.00000 0.00000 0.00982 0.00983 0.00290 D75 -1.94245 0.00000 0.00000 -0.01382 -0.01334 -1.95578 D76 1.20853 -0.00001 0.00000 -0.01564 -0.01524 1.19329 D77 0.01168 0.00000 0.00000 -0.01140 -0.01149 0.00019 D78 -3.12053 -0.00001 0.00000 -0.01322 -0.01340 -3.13393 D79 2.70064 -0.00001 0.00000 -0.02277 -0.02275 2.67789 D80 -0.43158 -0.00002 0.00000 -0.02460 -0.02465 -0.45623 D81 1.95552 -0.00002 0.00000 -0.00657 -0.00702 1.94850 D82 -1.19725 -0.00002 0.00000 -0.00232 -0.00268 -1.19993 D83 0.00003 0.00001 0.00000 -0.00521 -0.00513 -0.00510 D84 3.13045 0.00001 0.00000 -0.00095 -0.00079 3.12966 D85 -2.67357 -0.00001 0.00000 -0.01462 -0.01467 -2.68824 D86 0.45685 -0.00001 0.00000 -0.01036 -0.01033 0.44652 Item Value Threshold Converged? Maximum Force 0.000558 0.000450 NO RMS Force 0.000076 0.000300 YES Maximum Displacement 0.159200 0.001800 NO RMS Displacement 0.042273 0.001200 NO Predicted change in Energy=-1.114000D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.172918 -2.436364 0.036494 2 6 0 -0.818948 -2.598562 0.326152 3 6 0 -1.820115 -0.075729 0.227888 4 6 0 -2.688262 -1.139464 -0.012547 5 1 0 -2.781288 -3.288934 -0.302199 6 1 0 -3.707204 -0.959262 -0.388284 7 1 0 -2.145950 0.957639 0.025578 8 1 0 -0.340850 -3.583156 0.196220 9 6 0 -0.697305 -0.233443 1.192046 10 1 0 0.126457 0.487730 0.943707 11 1 0 -1.080698 0.059891 2.209493 12 6 0 -0.144725 -1.651502 1.259208 13 1 0 0.960831 -1.642928 1.065849 14 1 0 -0.283309 -2.050690 2.303106 15 8 0 -1.706710 -1.653111 -3.147260 16 6 0 -0.589349 -0.352922 -1.525579 17 6 0 -0.052255 -1.654335 -1.463719 18 1 0 -0.066565 0.572234 -1.270405 19 1 0 0.958442 -1.918976 -1.143304 20 6 0 -1.631333 -0.361895 -2.589744 21 8 0 -2.388186 0.472604 -3.059115 22 6 0 -0.760494 -2.464815 -2.492870 23 8 0 -0.692460 -3.622674 -2.872738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394076 0.000000 3 C 2.394514 2.716004 0.000000 4 C 1.396401 2.395417 1.393922 0.000000 5 H 1.100773 2.173066 3.395516 2.170892 0.000000 6 H 2.171704 3.397020 2.172879 1.100860 2.508406 7 H 3.394128 3.807604 1.102247 2.166425 4.306329 8 H 2.167284 1.102219 3.806740 3.394932 2.508132 9 C 2.892333 2.521578 1.488346 2.497163 3.988956 10 H 3.828902 3.286390 2.149192 3.388927 4.926505 11 H 3.485134 3.268464 2.119407 2.993355 4.518321 12 C 2.494916 1.490668 2.520637 2.889485 3.474282 13 H 3.392565 2.151279 3.300295 3.838267 4.310956 14 H 2.976054 2.120240 3.250964 3.460690 3.815856 15 O 3.311665 3.707640 3.727280 3.324712 3.453260 16 C 3.047703 2.919678 2.160154 2.704321 3.862825 17 C 2.712826 2.164029 2.911848 3.052791 3.386541 18 H 3.898252 3.628914 2.395762 3.374228 4.818273 19 H 3.386006 2.404216 3.605289 3.896756 4.070605 20 C 3.390260 3.763654 2.838411 2.891999 3.888806 21 O 4.253379 4.832660 3.380498 3.459825 4.680201 22 C 2.897142 2.822798 3.772671 3.409523 3.092219 23 O 3.473143 3.361205 4.844203 4.281385 3.329002 6 7 8 9 10 6 H 0.000000 7 H 2.506652 0.000000 8 H 4.307993 4.889410 0.000000 9 C 3.476168 2.208596 3.512734 0.000000 10 H 4.308705 2.495518 4.165240 1.122652 0.000000 11 H 3.832186 2.590405 4.227580 1.126159 1.800690 12 C 3.985558 3.512031 2.213526 1.523399 2.179311 13 H 4.936846 4.182966 2.493013 2.179906 2.291463 14 H 4.489749 4.207922 2.605903 2.169846 2.908514 15 O 3.477837 4.132294 4.095059 4.675888 4.967868 16 C 3.373738 2.558646 3.668889 2.722391 2.704893 17 C 3.872769 3.663875 2.561061 3.080278 3.227396 18 H 4.046958 2.480313 4.415142 2.666573 2.224115 19 H 4.822796 4.390724 2.500396 3.322105 3.292423 20 C 3.084237 2.974208 4.450108 3.897542 4.036949 21 O 3.305056 3.131976 5.589095 4.629249 4.727181 22 C 3.921616 4.469369 2.942447 4.308319 4.616737 23 O 4.728103 5.611786 3.089286 5.292388 5.668448 11 12 13 14 15 11 H 0.000000 12 C 2.169782 0.000000 13 H 2.894021 1.122371 0.000000 14 H 2.258129 1.126179 1.801378 0.000000 15 O 5.658716 4.675121 4.986599 5.647179 0.000000 16 C 3.789802 3.104679 3.283697 4.199393 2.359839 17 C 4.181956 2.724498 2.724920 3.794661 2.360410 18 H 3.660690 3.368983 3.379432 4.438095 3.341380 19 H 4.394913 2.657176 2.226334 3.665657 3.345080 20 C 4.849100 4.322906 4.660870 5.348754 1.408455 21 O 5.444088 5.309694 5.718979 6.288953 2.234019 22 C 5.346858 3.888282 4.037690 4.837415 1.407982 23 O 6.288170 4.610695 4.707996 5.424748 2.232319 16 17 18 19 20 16 C 0.000000 17 C 1.409245 0.000000 18 H 1.092854 2.234990 0.000000 19 H 2.234796 1.092799 2.696835 0.000000 20 C 1.489382 2.330626 2.249833 3.350167 0.000000 21 O 2.503806 3.539171 2.932462 4.537610 1.220461 22 C 2.329170 1.489171 3.346583 2.252556 2.278161 23 O 3.537902 2.503908 4.533924 2.935814 3.405033 21 22 23 21 O 0.000000 22 C 3.405649 0.000000 23 O 4.436387 1.220478 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 0.843278 -0.678005 1.445560 2 6 0 1.296052 -1.354512 0.313844 3 6 0 1.310104 1.361251 0.280568 4 6 0 0.851863 0.718275 1.429313 5 1 0 0.343878 -1.220881 2.262619 6 1 0 0.361254 1.287300 2.233929 7 1 0 1.167454 2.447953 0.163607 8 1 0 1.136451 -2.441038 0.219638 9 6 0 2.397131 0.750350 -0.532049 10 1 0 2.334003 1.112927 -1.592662 11 1 0 3.377152 1.127287 -0.124970 12 6 0 2.399621 -0.772753 -0.502112 13 1 0 2.359232 -1.177962 -1.548004 14 1 0 3.371212 -1.129856 -0.058527 15 8 0 -2.156449 -0.006642 0.213474 16 6 0 -0.279528 0.705677 -1.026933 17 6 0 -0.272974 -0.703552 -1.026838 18 1 0 0.133039 1.351470 -1.806080 19 1 0 0.153730 -1.345282 -1.801639 20 6 0 -1.470510 1.135744 -0.242800 21 8 0 -1.954151 2.213229 0.064840 22 6 0 -1.462559 -1.142400 -0.245856 23 8 0 -1.940935 -2.223134 0.058674 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576592 0.8586746 0.6516090 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6775413289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.008687 -0.000339 -0.001510 Ang= 1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.514786185869E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-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 0.000721996 -0.000854833 -0.000039064 2 6 -0.000665565 0.001069774 -0.000482803 3 6 -0.001183217 -0.000384690 -0.001541250 4 6 0.000156334 0.000791973 0.000146655 5 1 0.000085970 0.000020788 0.000004208 6 1 0.000145124 -0.000031600 0.000073104 7 1 -0.000229471 0.000091844 -0.000071830 8 1 -0.000054948 0.000042089 0.000124642 9 6 0.001209723 -0.000335916 0.001237497 10 1 0.000110400 -0.000092177 0.000138180 11 1 0.000021523 -0.000030848 0.000077458 12 6 0.000001985 -0.000185152 0.000075791 13 1 -0.000018412 0.000198803 0.000109123 14 1 0.000080900 0.000006049 0.000000004 15 8 -0.000639260 0.000378611 -0.000295321 16 6 0.000177465 -0.000193940 0.000369286 17 6 -0.000887082 0.000144513 -0.000195260 18 1 0.000101385 0.000115526 -0.000033597 19 1 -0.000066208 -0.000132958 -0.000133368 20 6 0.000015851 0.000195349 0.000228062 21 8 -0.000024607 0.000315448 -0.000129345 22 6 0.000558745 -0.000501114 0.000366287 23 8 0.000381367 -0.000627540 -0.000028458 ------------------------------------------------------------------- Cartesian Forces: Max 0.001541250 RMS 0.000454379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001671339 RMS 0.000227933 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 15 16 26 29 31 36 37 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 --- -0.05919 0.00122 0.00397 0.00765 0.00841 Eigenvalues --- 0.00977 0.01244 0.01449 0.01841 0.02269 Eigenvalues --- 0.02488 0.03075 0.03146 0.03289 0.03513 Eigenvalues --- 0.03589 0.03612 0.03776 0.03908 0.04017 Eigenvalues --- 0.04286 0.04479 0.04719 0.05106 0.05652 Eigenvalues --- 0.06296 0.06702 0.06904 0.07297 0.07602 Eigenvalues --- 0.08725 0.09856 0.10488 0.10863 0.11033 Eigenvalues --- 0.12139 0.14200 0.15348 0.17279 0.23551 Eigenvalues --- 0.26546 0.29214 0.29710 0.31010 0.31813 Eigenvalues --- 0.31982 0.32198 0.32283 0.32374 0.32491 Eigenvalues --- 0.33262 0.33661 0.34340 0.35183 0.36978 Eigenvalues --- 0.37704 0.41296 0.44262 0.46449 0.52819 Eigenvalues --- 0.60533 1.10543 1.11760 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D79 D73 1 0.59281 0.53460 -0.14282 0.13296 0.13112 D69 D67 D80 D85 A33 1 -0.13058 0.13032 0.12248 -0.12142 -0.11880 RFO step: Lambda0=5.323234938D-07 Lambda=-5.50134039D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01094692 RMS(Int)= 0.00005205 Iteration 2 RMS(Cart)= 0.00007225 RMS(Int)= 0.00001484 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63442 -0.00073 0.00000 -0.00190 -0.00189 2.63253 R2 2.63881 0.00039 0.00000 0.00171 0.00172 2.64053 R3 2.08016 -0.00006 0.00000 -0.00031 -0.00031 2.07985 R4 2.08289 -0.00008 0.00000 0.00036 0.00036 2.08325 R5 2.81695 0.00013 0.00000 -0.00034 -0.00034 2.81661 R6 4.08942 -0.00025 0.00000 -0.00414 -0.00414 4.08528 R7 2.63413 -0.00058 0.00000 -0.00196 -0.00196 2.63218 R8 2.08294 0.00017 0.00000 0.00025 0.00025 2.08320 R9 2.81257 0.00167 0.00000 0.00488 0.00488 2.81745 R10 4.08210 -0.00016 0.00000 0.00501 0.00500 4.08710 R11 2.08032 -0.00016 0.00000 -0.00048 -0.00048 2.07985 R12 2.12151 -0.00001 0.00000 -0.00039 -0.00039 2.12111 R13 2.12813 0.00005 0.00000 -0.00012 -0.00012 2.12801 R14 2.87881 -0.00045 0.00000 -0.00089 -0.00089 2.87792 R15 2.12097 -0.00004 0.00000 0.00010 0.00010 2.12107 R16 2.12817 -0.00001 0.00000 -0.00011 -0.00011 2.12806 R17 2.66159 0.00041 0.00000 0.00114 0.00115 2.66274 R18 2.66070 0.00097 0.00000 0.00226 0.00227 2.66297 R19 2.66309 -0.00011 0.00000 -0.00126 -0.00128 2.66181 R20 2.06519 0.00014 0.00000 0.00017 0.00017 2.06536 R21 2.81452 0.00001 0.00000 -0.00041 -0.00042 2.81411 R22 2.06509 -0.00007 0.00000 0.00024 0.00024 2.06533 R23 2.81413 -0.00006 0.00000 0.00002 0.00002 2.81414 R24 2.30634 0.00028 0.00000 0.00024 0.00024 2.30658 R25 2.30637 0.00063 0.00000 0.00024 0.00024 2.30661 A1 2.06439 -0.00004 0.00000 -0.00150 -0.00152 2.06286 A2 2.10667 -0.00003 0.00000 0.00073 0.00074 2.10741 A3 2.09967 0.00007 0.00000 0.00063 0.00064 2.10030 A4 2.09523 -0.00009 0.00000 -0.00155 -0.00154 2.09368 A5 2.08911 0.00029 0.00000 0.00423 0.00423 2.09334 A6 1.69258 -0.00023 0.00000 -0.00336 -0.00339 1.68919 A7 2.03211 -0.00025 0.00000 -0.00345 -0.00344 2.02867 A8 1.70983 -0.00006 0.00000 0.00088 0.00091 1.71074 A9 1.65114 0.00044 0.00000 0.00468 0.00467 1.65580 A10 2.09401 0.00001 0.00000 -0.00024 -0.00024 2.09378 A11 2.09523 -0.00011 0.00000 -0.00190 -0.00191 2.09332 A12 1.68798 -0.00019 0.00000 0.00011 0.00010 1.68808 A13 2.02779 0.00008 0.00000 0.00125 0.00126 2.02905 A14 1.71100 0.00002 0.00000 0.00032 0.00034 1.71133 A15 1.65331 0.00024 0.00000 0.00188 0.00187 1.65518 A16 2.06331 0.00000 0.00000 0.00000 -0.00002 2.06329 A17 2.10088 0.00000 0.00000 -0.00110 -0.00110 2.09978 A18 2.10647 0.00000 0.00000 0.00097 0.00098 2.10745 A19 1.92003 0.00022 0.00000 0.00107 0.00109 1.92112 A20 1.87637 0.00012 0.00000 -0.00069 -0.00068 1.87569 A21 1.98323 -0.00028 0.00000 -0.00122 -0.00127 1.98196 A22 1.85702 -0.00006 0.00000 0.00063 0.00062 1.85764 A23 1.91937 -0.00008 0.00000 -0.00063 -0.00062 1.91875 A24 1.90299 0.00009 0.00000 0.00097 0.00099 1.90398 A25 1.98203 0.00004 0.00000 -0.00037 -0.00041 1.98161 A26 1.92041 0.00018 0.00000 0.00115 0.00116 1.92157 A27 1.87480 -0.00004 0.00000 0.00054 0.00056 1.87535 A28 1.92047 -0.00020 0.00000 -0.00158 -0.00157 1.91890 A29 1.90306 0.00004 0.00000 0.00088 0.00089 1.90395 A30 1.85835 -0.00002 0.00000 -0.00058 -0.00058 1.85777 A31 1.88449 -0.00005 0.00000 -0.00006 -0.00006 1.88443 A32 1.87551 0.00000 0.00000 0.00207 0.00201 1.87751 A33 1.54518 0.00011 0.00000 0.00112 0.00114 1.54632 A34 1.75397 -0.00011 0.00000 -0.00744 -0.00741 1.74656 A35 2.20088 -0.00002 0.00000 0.00095 0.00096 2.20183 A36 1.86757 0.00008 0.00000 0.00003 0.00003 1.86760 A37 2.10203 -0.00007 0.00000 0.00084 0.00084 2.10287 A38 1.87992 -0.00002 0.00000 -0.00246 -0.00252 1.87739 A39 1.55029 0.00001 0.00000 -0.00284 -0.00281 1.54748 A40 1.73720 -0.00006 0.00000 0.00787 0.00790 1.74509 A41 2.20061 -0.00008 0.00000 0.00109 0.00109 2.20170 A42 1.86608 0.00035 0.00000 0.00148 0.00148 1.86756 A43 2.10679 -0.00026 0.00000 -0.00363 -0.00363 2.10316 A44 1.90264 -0.00004 0.00000 -0.00003 -0.00005 1.90260 A45 2.02798 0.00017 0.00000 0.00052 0.00053 2.02850 A46 2.35254 -0.00012 0.00000 -0.00050 -0.00050 2.35205 A47 1.90398 -0.00033 0.00000 -0.00143 -0.00144 1.90254 A48 2.02609 0.00059 0.00000 0.00270 0.00270 2.02879 A49 2.35310 -0.00026 0.00000 -0.00128 -0.00128 2.35181 D1 -2.94998 0.00000 0.00000 -0.00429 -0.00428 -2.95425 D2 0.58945 0.00020 0.00000 -0.00135 -0.00135 0.58810 D3 -1.14495 -0.00024 0.00000 -0.00574 -0.00571 -1.15066 D4 0.02314 0.00003 0.00000 -0.00519 -0.00519 0.01795 D5 -2.72061 0.00022 0.00000 -0.00226 -0.00227 -2.72288 D6 1.82817 -0.00022 0.00000 -0.00665 -0.00663 1.82154 D7 0.00251 0.00006 0.00000 -0.00153 -0.00153 0.00098 D8 2.97585 0.00005 0.00000 -0.00229 -0.00230 2.97355 D9 -2.97131 0.00005 0.00000 -0.00063 -0.00062 -2.97194 D10 0.00203 0.00003 0.00000 -0.00140 -0.00140 0.00063 D11 -0.57592 -0.00013 0.00000 0.01153 0.01153 -0.56439 D12 -2.73726 -0.00003 0.00000 0.01299 0.01301 -2.72425 D13 1.52979 -0.00007 0.00000 0.01278 0.01278 1.54257 D14 2.94954 0.00003 0.00000 0.01402 0.01401 2.96355 D15 0.78820 0.00013 0.00000 0.01548 0.01549 0.80368 D16 -1.22794 0.00009 0.00000 0.01527 0.01526 -1.21268 D17 1.18219 -0.00008 0.00000 0.01120 0.01119 1.19338 D18 -0.97915 0.00001 0.00000 0.01266 0.01266 -0.96649 D19 -2.99529 -0.00003 0.00000 0.01244 0.01244 -2.98285 D20 0.98383 0.00031 0.00000 0.01831 0.01830 1.00213 D21 -3.07012 0.00021 0.00000 0.01784 0.01784 -3.05228 D22 -0.95889 -0.00005 0.00000 0.01423 0.01423 -0.94466 D23 3.10910 0.00014 0.00000 0.01610 0.01610 3.12520 D24 -0.94485 0.00005 0.00000 0.01563 0.01563 -0.92921 D25 1.16639 -0.00022 0.00000 0.01202 0.01203 1.17841 D26 -1.12283 -0.00003 0.00000 0.01365 0.01366 -1.10917 D27 1.10641 -0.00013 0.00000 0.01318 0.01320 1.11961 D28 -3.06555 -0.00039 0.00000 0.00958 0.00959 -3.05595 D29 2.95479 -0.00001 0.00000 -0.00171 -0.00171 2.95308 D30 -0.01799 0.00000 0.00000 -0.00073 -0.00073 -0.01872 D31 -0.58395 -0.00006 0.00000 -0.00396 -0.00396 -0.58791 D32 2.72646 -0.00005 0.00000 -0.00298 -0.00297 2.72349 D33 1.15156 0.00008 0.00000 -0.00209 -0.00211 1.14945 D34 -1.82122 0.00009 0.00000 -0.00111 -0.00113 -1.82234 D35 2.70692 -0.00006 0.00000 0.01313 0.01312 2.72004 D36 -1.56104 0.00006 0.00000 0.01406 0.01405 -1.54698 D37 0.54643 0.00008 0.00000 0.01403 0.01403 0.56046 D38 -0.81729 -0.00012 0.00000 0.01067 0.01066 -0.80663 D39 1.19794 -0.00001 0.00000 0.01159 0.01159 1.20953 D40 -2.97778 0.00001 0.00000 0.01156 0.01157 -2.96621 D41 0.95172 0.00005 0.00000 0.01223 0.01225 0.96396 D42 2.96695 0.00016 0.00000 0.01315 0.01318 2.98012 D43 -1.20877 0.00018 0.00000 0.01313 0.01315 -1.19562 D44 -1.02119 0.00005 0.00000 0.01480 0.01481 -1.00638 D45 3.03538 0.00004 0.00000 0.01292 0.01293 3.04831 D46 0.92865 0.00009 0.00000 0.01243 0.01244 0.94109 D47 3.13881 0.00009 0.00000 0.01495 0.01495 -3.12942 D48 0.91220 0.00007 0.00000 0.01307 0.01307 0.92527 D49 -1.19453 0.00013 0.00000 0.01258 0.01258 -1.18195 D50 1.09135 -0.00005 0.00000 0.01323 0.01323 1.10458 D51 -1.13526 -0.00006 0.00000 0.01136 0.01135 -1.12392 D52 3.04120 -0.00001 0.00000 0.01087 0.01085 3.05205 D53 0.01990 -0.00006 0.00000 -0.01728 -0.01727 0.00263 D54 2.18121 0.00005 0.00000 -0.01726 -0.01726 2.16395 D55 -2.06981 -0.00006 0.00000 -0.01834 -0.01833 -2.08814 D56 -2.14095 -0.00009 0.00000 -0.01731 -0.01730 -2.15825 D57 0.02036 0.00003 0.00000 -0.01728 -0.01728 0.00308 D58 2.05252 -0.00009 0.00000 -0.01837 -0.01836 2.03417 D59 2.11234 -0.00003 0.00000 -0.01827 -0.01826 2.09407 D60 -2.00954 0.00008 0.00000 -0.01824 -0.01825 -2.02779 D61 0.02262 -0.00003 0.00000 -0.01932 -0.01932 0.00330 D62 -0.00339 -0.00004 0.00000 -0.00626 -0.00625 -0.00964 D63 3.13228 -0.00007 0.00000 -0.00832 -0.00831 3.12398 D64 0.00521 0.00004 0.00000 0.00499 0.00497 0.01019 D65 -3.13098 0.00007 0.00000 0.00802 0.00801 -3.12297 D66 0.02062 -0.00016 0.00000 -0.01804 -0.01804 0.00258 D67 -1.75779 -0.00011 0.00000 -0.01280 -0.01279 -1.77057 D68 1.87404 -0.00008 0.00000 -0.00956 -0.00955 1.86450 D69 1.78882 -0.00003 0.00000 -0.01444 -0.01446 1.77436 D70 0.01041 0.00002 0.00000 -0.00920 -0.00920 0.00121 D71 -2.64094 0.00005 0.00000 -0.00596 -0.00597 -2.64691 D72 -1.85052 -0.00007 0.00000 -0.01052 -0.01052 -1.86104 D73 2.65426 -0.00002 0.00000 -0.00528 -0.00527 2.64899 D74 0.00290 0.00001 0.00000 -0.00204 -0.00203 0.00087 D75 -1.95578 0.00004 0.00000 0.00592 0.00596 -1.94982 D76 1.19329 0.00009 0.00000 0.00852 0.00856 1.20185 D77 0.00019 0.00002 0.00000 0.00518 0.00518 0.00536 D78 -3.13393 0.00006 0.00000 0.00778 0.00777 -3.12616 D79 2.67789 -0.00001 0.00000 0.00890 0.00890 2.68679 D80 -0.45623 0.00004 0.00000 0.01150 0.01149 -0.44473 D81 1.94850 0.00003 0.00000 -0.00085 -0.00088 1.94762 D82 -1.19993 0.00000 0.00000 -0.00467 -0.00470 -1.20462 D83 -0.00510 -0.00003 0.00000 -0.00173 -0.00173 -0.00683 D84 3.12966 -0.00006 0.00000 -0.00556 -0.00555 3.12411 D85 -2.68824 -0.00005 0.00000 -0.00019 -0.00020 -2.68844 D86 0.44652 -0.00008 0.00000 -0.00402 -0.00401 0.44251 Item Value Threshold Converged? Maximum Force 0.001671 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.039362 0.001800 NO RMS Displacement 0.010950 0.001200 NO Predicted change in Energy=-2.757040D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.167929 -2.439309 0.038018 2 6 0 -0.814754 -2.594731 0.330279 3 6 0 -1.823091 -0.077178 0.223909 4 6 0 -2.686988 -1.143113 -0.016090 5 1 0 -2.772556 -3.294812 -0.299448 6 1 0 -3.704914 -0.967848 -0.396147 7 1 0 -2.150806 0.954669 0.016218 8 1 0 -0.334697 -3.579561 0.207975 9 6 0 -0.704669 -0.230590 1.197801 10 1 0 0.114894 0.498970 0.961281 11 1 0 -1.099772 0.052398 2.213625 12 6 0 -0.140264 -1.643754 1.258856 13 1 0 0.963544 -1.624269 1.056222 14 1 0 -0.265548 -2.045539 2.303377 15 8 0 -1.717174 -1.645693 -3.144953 16 6 0 -0.581947 -0.358636 -1.524818 17 6 0 -0.056654 -1.664348 -1.467834 18 1 0 -0.052580 0.561320 -1.264095 19 1 0 0.953328 -1.939805 -1.153914 20 6 0 -1.624927 -0.354783 -2.587729 21 8 0 -2.369970 0.490090 -3.057772 22 6 0 -0.773980 -2.467598 -2.496372 23 8 0 -0.711739 -3.624542 -2.880412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393073 0.000000 3 C 2.394395 2.714061 0.000000 4 C 1.397309 2.394248 1.392888 0.000000 5 H 1.100610 2.172477 3.395372 2.171962 0.000000 6 H 2.171640 3.395213 2.172331 1.100607 2.508666 7 H 3.394091 3.805510 1.102380 2.165462 4.306309 8 H 2.165594 1.102408 3.805556 3.394077 2.506335 9 C 2.892173 2.520690 1.490928 2.497162 3.988404 10 H 3.833690 3.291413 2.152080 3.391495 4.931489 11 H 3.476036 3.261215 2.121072 2.986659 4.507500 12 C 2.496954 1.490488 2.521345 2.891701 3.476100 13 H 3.392219 2.152007 3.294172 3.835068 4.311264 14 H 2.984285 2.120461 3.259535 3.472415 3.823672 15 O 3.311240 3.713794 3.717618 3.314047 3.454029 16 C 3.047457 2.914739 2.162800 2.706079 3.862826 17 C 2.706591 2.161837 2.915716 3.049246 3.376338 18 H 3.895378 3.617125 2.399280 3.376790 4.816488 19 H 3.378231 2.399556 3.616113 3.896314 4.055658 20 C 3.396269 3.766764 2.832250 2.891844 3.898339 21 O 4.266863 4.838771 3.374952 3.466941 4.700628 22 C 2.892581 2.829802 3.770234 3.400832 3.083028 23 O 3.470230 3.373374 4.843108 4.273574 3.319196 6 7 8 9 10 6 H 0.000000 7 H 2.506265 0.000000 8 H 4.306318 4.888176 0.000000 9 C 3.476448 2.211852 3.511730 0.000000 10 H 4.311044 2.496839 4.171813 1.122445 0.000000 11 H 3.826039 2.597569 4.218898 1.126093 1.800890 12 C 3.987809 3.512582 2.211223 1.522929 2.178284 13 H 4.933028 4.175129 2.495620 2.178376 2.288529 14 H 4.503119 4.217409 2.597829 2.170061 2.901807 15 O 3.459265 4.116177 4.110136 4.678375 4.981687 16 C 3.376087 2.561422 3.665796 2.728389 2.720618 17 C 3.865673 3.667033 2.560017 3.095350 3.257295 18 H 4.053546 2.489272 4.403803 2.667072 2.232540 19 H 4.818519 4.402594 2.490492 3.346780 3.335363 20 C 3.083055 2.961714 4.458682 3.897760 4.043679 21 O 3.315405 3.116613 5.600849 4.626285 4.725190 22 C 3.905198 4.463257 2.956844 4.319250 4.641765 23 O 4.710488 5.606295 3.111642 5.305731 5.696075 11 12 13 14 15 11 H 0.000000 12 C 2.170062 0.000000 13 H 2.899666 1.122422 0.000000 14 H 2.259496 1.126122 1.800981 0.000000 15 O 5.655002 4.677626 4.983631 5.652556 0.000000 16 C 3.796451 3.097653 3.263761 4.195333 2.360104 17 C 4.193858 2.728050 2.722732 3.796179 2.360170 18 H 3.667444 3.351913 3.345621 4.423565 3.343561 19 H 4.418643 2.665530 2.232570 3.667383 3.343997 20 C 4.847121 4.319941 4.646520 5.350652 1.409062 21 O 5.439908 5.306427 5.701560 6.292847 2.235019 22 C 5.351690 3.896416 4.043651 4.845021 1.409184 23 O 6.294415 4.624245 4.722790 5.437278 2.235336 16 17 18 19 20 16 C 0.000000 17 C 1.408567 0.000000 18 H 1.092943 2.234977 0.000000 19 H 2.234889 1.092925 2.698076 0.000000 20 C 1.489162 2.329936 2.250228 3.348957 0.000000 21 O 2.503461 3.538494 2.931322 4.535788 1.220591 22 C 2.329917 1.489180 3.348621 2.250411 2.279570 23 O 3.538448 2.503372 4.535240 2.931139 3.407476 21 22 23 21 O 0.000000 22 C 3.407385 0.000000 23 O 4.439750 1.220606 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 0.844557 -0.695240 1.437506 2 6 0 1.301230 -1.356672 0.299696 3 6 0 1.305741 1.357380 0.294184 4 6 0 0.847541 0.702063 1.434687 5 1 0 0.346056 -1.248470 2.247924 6 1 0 0.351773 1.260185 2.243419 7 1 0 1.157428 2.444444 0.186767 8 1 0 1.149488 -2.443716 0.196680 9 6 0 2.402753 0.757913 -0.518264 10 1 0 2.352227 1.137375 -1.573412 11 1 0 3.378287 1.126632 -0.093450 12 6 0 2.401332 -0.765008 -0.513484 13 1 0 2.353342 -1.151142 -1.566303 14 1 0 3.374802 -1.132838 -0.083126 15 8 0 -2.154676 0.000710 0.219080 16 6 0 -0.277330 0.703670 -1.026517 17 6 0 -0.277564 -0.704896 -1.025497 18 1 0 0.141596 1.347856 -1.803724 19 1 0 0.142119 -1.350220 -1.801325 20 6 0 -1.466493 1.139962 -0.243482 21 8 0 -1.948417 2.220302 0.057279 22 6 0 -1.467580 -1.139608 -0.242846 23 8 0 -1.950938 -2.219448 0.057472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576856 0.8580191 0.6508748 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6099994636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002268 0.000184 0.000637 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.515040520801E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-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 0.000017954 0.000126571 0.000075729 2 6 0.000084120 -0.000211750 -0.000027667 3 6 0.000286216 0.000098204 0.000187330 4 6 -0.000061667 -0.000219972 -0.000052703 5 1 0.000004093 0.000001584 0.000006626 6 1 -0.000015974 0.000034837 -0.000012093 7 1 0.000030903 -0.000006225 0.000018432 8 1 -0.000006427 -0.000006865 -0.000011236 9 6 -0.000171050 0.000075105 -0.000195610 10 1 -0.000021733 0.000008407 -0.000008204 11 1 -0.000021794 -0.000015345 -0.000021844 12 6 -0.000081685 0.000058554 -0.000019209 13 1 -0.000008846 -0.000010887 -0.000010294 14 1 0.000005468 0.000010932 0.000002261 15 8 0.000110893 -0.000083257 0.000041113 16 6 0.000063571 0.000022116 0.000056355 17 6 -0.000054139 0.000084130 0.000022730 18 1 0.000009916 -0.000018948 0.000030601 19 1 0.000007712 0.000012732 0.000010259 20 6 -0.000027225 -0.000122462 -0.000030352 21 8 0.000038529 -0.000069352 0.000008285 22 6 -0.000109824 0.000086699 -0.000087975 23 8 -0.000079011 0.000145190 0.000017464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286216 RMS 0.000082033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000305253 RMS 0.000044012 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 15 16 26 29 31 32 36 37 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05824 0.00051 0.00444 0.00753 0.00883 Eigenvalues --- 0.00926 0.01237 0.01451 0.01842 0.02267 Eigenvalues --- 0.02487 0.03078 0.03130 0.03287 0.03524 Eigenvalues --- 0.03580 0.03619 0.03766 0.03922 0.04005 Eigenvalues --- 0.04287 0.04490 0.04732 0.05073 0.05619 Eigenvalues --- 0.06303 0.06708 0.06913 0.07307 0.07613 Eigenvalues --- 0.08725 0.09876 0.10527 0.10921 0.11032 Eigenvalues --- 0.12200 0.14223 0.15347 0.17275 0.23662 Eigenvalues --- 0.26554 0.29264 0.29792 0.31065 0.31821 Eigenvalues --- 0.31986 0.32200 0.32283 0.32374 0.32496 Eigenvalues --- 0.33278 0.33687 0.34418 0.35201 0.37087 Eigenvalues --- 0.37709 0.41327 0.44349 0.46510 0.52973 Eigenvalues --- 0.60743 1.10545 1.11793 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D69 D73 1 0.58284 0.54678 -0.14047 -0.13290 0.13243 D67 D79 D5 D85 D86 1 0.13143 0.12742 -0.12207 -0.12066 -0.11885 RFO step: Lambda0=3.047140892D-08 Lambda=-4.03028619D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00694837 RMS(Int)= 0.00002137 Iteration 2 RMS(Cart)= 0.00002837 RMS(Int)= 0.00000539 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63253 -0.00002 0.00000 -0.00023 -0.00022 2.63230 R2 2.64053 -0.00006 0.00000 -0.00005 -0.00005 2.64048 R3 2.07985 -0.00001 0.00000 0.00015 0.00015 2.08000 R4 2.08325 0.00000 0.00000 -0.00020 -0.00020 2.08305 R5 2.81661 0.00000 0.00000 0.00025 0.00025 2.81686 R6 4.08528 -0.00001 0.00000 0.00270 0.00270 4.08798 R7 2.63218 0.00014 0.00000 0.00077 0.00077 2.63295 R8 2.08320 -0.00002 0.00000 -0.00007 -0.00007 2.08312 R9 2.81745 -0.00031 0.00000 -0.00171 -0.00171 2.81574 R10 4.08710 -0.00004 0.00000 -0.00100 -0.00100 4.08610 R11 2.07985 0.00002 0.00000 0.00018 0.00018 2.08003 R12 2.12111 -0.00001 0.00000 -0.00014 -0.00014 2.12097 R13 2.12801 -0.00002 0.00000 0.00016 0.00016 2.12817 R14 2.87792 0.00004 0.00000 0.00009 0.00009 2.87801 R15 2.12107 -0.00001 0.00000 0.00009 0.00009 2.12117 R16 2.12806 0.00000 0.00000 -0.00007 -0.00007 2.12799 R17 2.66274 -0.00010 0.00000 -0.00034 -0.00034 2.66240 R18 2.66297 -0.00022 0.00000 -0.00098 -0.00098 2.66199 R19 2.66181 -0.00010 0.00000 -0.00046 -0.00047 2.66134 R20 2.06536 0.00000 0.00000 -0.00011 -0.00011 2.06525 R21 2.81411 0.00003 0.00000 0.00020 0.00020 2.81431 R22 2.06533 0.00001 0.00000 0.00006 0.00006 2.06538 R23 2.81414 0.00002 0.00000 0.00021 0.00021 2.81435 R24 2.30658 -0.00007 0.00000 -0.00008 -0.00008 2.30650 R25 2.30661 -0.00015 0.00000 -0.00017 -0.00017 2.30645 A1 2.06286 0.00003 0.00000 0.00111 0.00110 2.06397 A2 2.10741 -0.00002 0.00000 -0.00071 -0.00071 2.10670 A3 2.10030 -0.00001 0.00000 -0.00051 -0.00051 2.09980 A4 2.09368 0.00001 0.00000 0.00047 0.00047 2.09416 A5 2.09334 -0.00006 0.00000 -0.00005 -0.00006 2.09329 A6 1.68919 0.00002 0.00000 -0.00188 -0.00188 1.68731 A7 2.02867 0.00006 0.00000 0.00075 0.00075 2.02942 A8 1.71074 0.00003 0.00000 0.00086 0.00087 1.71161 A9 1.65580 -0.00007 0.00000 -0.00198 -0.00198 1.65382 A10 2.09378 0.00001 0.00000 0.00074 0.00074 2.09452 A11 2.09332 0.00000 0.00000 -0.00134 -0.00135 2.09197 A12 1.68808 0.00001 0.00000 0.00131 0.00130 1.68938 A13 2.02905 -0.00002 0.00000 0.00021 0.00022 2.02927 A14 1.71133 0.00001 0.00000 -0.00123 -0.00122 1.71011 A15 1.65518 -0.00002 0.00000 0.00085 0.00084 1.65602 A16 2.06329 -0.00001 0.00000 -0.00023 -0.00023 2.06306 A17 2.09978 0.00004 0.00000 0.00076 0.00077 2.10055 A18 2.10745 -0.00002 0.00000 -0.00050 -0.00050 2.10695 A19 1.92112 -0.00003 0.00000 0.00066 0.00066 1.92178 A20 1.87569 -0.00002 0.00000 -0.00083 -0.00083 1.87486 A21 1.98196 0.00003 0.00000 0.00011 0.00008 1.98204 A22 1.85764 0.00001 0.00000 0.00032 0.00032 1.85796 A23 1.91875 0.00001 0.00000 0.00050 0.00051 1.91926 A24 1.90398 -0.00001 0.00000 -0.00078 -0.00078 1.90320 A25 1.98161 0.00002 0.00000 0.00097 0.00095 1.98256 A26 1.92157 -0.00001 0.00000 -0.00085 -0.00084 1.92074 A27 1.87535 0.00000 0.00000 0.00061 0.00061 1.87597 A28 1.91890 0.00000 0.00000 -0.00015 -0.00015 1.91875 A29 1.90395 -0.00001 0.00000 -0.00038 -0.00037 1.90358 A30 1.85777 0.00000 0.00000 -0.00026 -0.00026 1.85751 A31 1.88443 -0.00004 0.00000 -0.00028 -0.00028 1.88415 A32 1.87751 0.00001 0.00000 0.00056 0.00054 1.87806 A33 1.54632 -0.00002 0.00000 0.00077 0.00078 1.54711 A34 1.74656 0.00002 0.00000 -0.00319 -0.00318 1.74337 A35 2.20183 0.00001 0.00000 -0.00018 -0.00018 2.20166 A36 1.86760 -0.00006 0.00000 -0.00034 -0.00034 1.86726 A37 2.10287 0.00004 0.00000 0.00136 0.00136 2.10422 A38 1.87739 0.00003 0.00000 0.00002 0.00000 1.87739 A39 1.54748 -0.00001 0.00000 -0.00208 -0.00208 1.54541 A40 1.74509 0.00000 0.00000 0.00317 0.00318 1.74828 A41 2.20170 -0.00001 0.00000 0.00007 0.00007 2.20177 A42 1.86756 -0.00003 0.00000 -0.00009 -0.00009 1.86747 A43 2.10316 0.00003 0.00000 -0.00033 -0.00033 2.10283 A44 1.90260 0.00005 0.00000 0.00035 0.00035 1.90294 A45 2.02850 -0.00006 0.00000 -0.00031 -0.00031 2.02819 A46 2.35205 0.00001 0.00000 -0.00004 -0.00004 2.35201 A47 1.90254 0.00007 0.00000 0.00038 0.00037 1.90291 A48 2.02879 -0.00012 0.00000 -0.00088 -0.00088 2.02791 A49 2.35181 0.00005 0.00000 0.00051 0.00052 2.35233 D1 -2.95425 0.00001 0.00000 0.00195 0.00195 -2.95230 D2 0.58810 -0.00002 0.00000 -0.00154 -0.00154 0.58656 D3 -1.15066 0.00006 0.00000 0.00193 0.00193 -1.14873 D4 0.01795 -0.00001 0.00000 0.00118 0.00118 0.01913 D5 -2.72288 -0.00004 0.00000 -0.00231 -0.00232 -2.72520 D6 1.82154 0.00004 0.00000 0.00115 0.00116 1.82270 D7 0.00098 -0.00002 0.00000 -0.00375 -0.00375 -0.00277 D8 2.97355 -0.00002 0.00000 -0.00356 -0.00356 2.96998 D9 -2.97194 -0.00001 0.00000 -0.00296 -0.00295 -2.97489 D10 0.00063 -0.00001 0.00000 -0.00277 -0.00277 -0.00214 D11 -0.56439 0.00001 0.00000 0.01023 0.01023 -0.55416 D12 -2.72425 0.00001 0.00000 0.01037 0.01037 -2.71388 D13 1.54257 0.00001 0.00000 0.01079 0.01079 1.55336 D14 2.96355 -0.00001 0.00000 0.00692 0.00692 2.97047 D15 0.80368 -0.00001 0.00000 0.00706 0.00706 0.81074 D16 -1.21268 -0.00001 0.00000 0.00747 0.00747 -1.20521 D17 1.19338 -0.00002 0.00000 0.00683 0.00683 1.20020 D18 -0.96649 -0.00002 0.00000 0.00697 0.00697 -0.95952 D19 -2.98285 -0.00002 0.00000 0.00739 0.00738 -2.97547 D20 1.00213 -0.00002 0.00000 0.00755 0.00755 1.00968 D21 -3.05228 -0.00002 0.00000 0.00683 0.00683 -3.04546 D22 -0.94466 0.00001 0.00000 0.00634 0.00633 -0.93832 D23 3.12520 0.00000 0.00000 0.00778 0.00778 3.13298 D24 -0.92921 -0.00001 0.00000 0.00706 0.00706 -0.92215 D25 1.17841 0.00003 0.00000 0.00657 0.00657 1.18498 D26 -1.10917 0.00005 0.00000 0.00829 0.00830 -1.10087 D27 1.11961 0.00005 0.00000 0.00757 0.00758 1.12718 D28 -3.05595 0.00008 0.00000 0.00708 0.00708 -3.04887 D29 2.95308 0.00000 0.00000 0.00086 0.00086 2.95393 D30 -0.01872 0.00000 0.00000 0.00054 0.00054 -0.01817 D31 -0.58791 0.00000 0.00000 -0.00018 -0.00018 -0.58809 D32 2.72349 0.00000 0.00000 -0.00050 -0.00050 2.72299 D33 1.14945 -0.00001 0.00000 0.00131 0.00130 1.15075 D34 -1.82234 -0.00002 0.00000 0.00100 0.00099 -1.82136 D35 2.72004 0.00001 0.00000 0.01019 0.01018 2.73023 D36 -1.54698 0.00000 0.00000 0.01045 0.01045 -1.53654 D37 0.56046 -0.00001 0.00000 0.00895 0.00895 0.56941 D38 -0.80663 0.00001 0.00000 0.00932 0.00932 -0.79731 D39 1.20953 0.00000 0.00000 0.00958 0.00958 1.21911 D40 -2.96621 0.00000 0.00000 0.00808 0.00808 -2.95813 D41 0.96396 0.00001 0.00000 0.00841 0.00841 0.97237 D42 2.98012 0.00000 0.00000 0.00867 0.00867 2.98880 D43 -1.19562 -0.00001 0.00000 0.00717 0.00717 -1.18845 D44 -1.00638 0.00002 0.00000 0.00844 0.00844 -0.99794 D45 3.04831 0.00002 0.00000 0.00822 0.00822 3.05652 D46 0.94109 -0.00002 0.00000 0.00693 0.00693 0.94802 D47 -3.12942 0.00001 0.00000 0.00764 0.00764 -3.12178 D48 0.92527 0.00000 0.00000 0.00741 0.00741 0.93268 D49 -1.18195 -0.00004 0.00000 0.00613 0.00613 -1.17582 D50 1.10458 0.00003 0.00000 0.00746 0.00745 1.11203 D51 -1.12392 0.00002 0.00000 0.00723 0.00723 -1.11669 D52 3.05205 -0.00002 0.00000 0.00595 0.00594 3.05799 D53 0.00263 0.00000 0.00000 -0.01286 -0.01286 -0.01023 D54 2.16395 -0.00001 0.00000 -0.01338 -0.01338 2.15057 D55 -2.08814 -0.00001 0.00000 -0.01399 -0.01399 -2.10214 D56 -2.15825 0.00001 0.00000 -0.01418 -0.01418 -2.17242 D57 0.00308 0.00000 0.00000 -0.01470 -0.01470 -0.01162 D58 2.03417 0.00000 0.00000 -0.01532 -0.01531 2.01885 D59 2.09407 -0.00001 0.00000 -0.01440 -0.01440 2.07967 D60 -2.02779 -0.00002 0.00000 -0.01492 -0.01492 -2.04271 D61 0.00330 -0.00002 0.00000 -0.01553 -0.01553 -0.01223 D62 -0.00964 0.00000 0.00000 0.00044 0.00045 -0.00920 D63 3.12398 0.00000 0.00000 0.00012 0.00013 3.12411 D64 0.01019 0.00000 0.00000 -0.00203 -0.00204 0.00815 D65 -3.12297 -0.00001 0.00000 -0.00268 -0.00268 -3.12565 D66 0.00258 0.00001 0.00000 -0.00961 -0.00961 -0.00703 D67 -1.77057 0.00001 0.00000 -0.00689 -0.00689 -1.77746 D68 1.86450 0.00001 0.00000 -0.00606 -0.00605 1.85844 D69 1.77436 0.00000 0.00000 -0.00821 -0.00822 1.76615 D70 0.00121 0.00000 0.00000 -0.00550 -0.00550 -0.00429 D71 -2.64691 0.00000 0.00000 -0.00466 -0.00466 -2.65157 D72 -1.86104 0.00000 0.00000 -0.00610 -0.00610 -1.86714 D73 2.64899 0.00000 0.00000 -0.00338 -0.00338 2.64560 D74 0.00087 0.00000 0.00000 -0.00255 -0.00255 -0.00168 D75 -1.94982 0.00000 0.00000 0.00217 0.00218 -1.94764 D76 1.20185 0.00000 0.00000 0.00257 0.00258 1.20442 D77 0.00536 0.00000 0.00000 0.00139 0.00139 0.00675 D78 -3.12616 0.00000 0.00000 0.00179 0.00179 -3.12437 D79 2.68679 -0.00001 0.00000 0.00288 0.00288 2.68967 D80 -0.44473 0.00000 0.00000 0.00328 0.00328 -0.44145 D81 1.94762 0.00002 0.00000 0.00418 0.00417 1.95179 D82 -1.20462 0.00002 0.00000 0.00498 0.00497 -1.19965 D83 -0.00683 0.00000 0.00000 0.00291 0.00291 -0.00392 D84 3.12411 0.00000 0.00000 0.00371 0.00372 3.12783 D85 -2.68844 0.00001 0.00000 0.00356 0.00356 -2.68487 D86 0.44251 0.00001 0.00000 0.00436 0.00437 0.44687 Item Value Threshold Converged? Maximum Force 0.000305 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.030900 0.001800 NO RMS Displacement 0.006948 0.001200 NO Predicted change in Energy=-2.006155D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.165765 -2.441969 0.041497 2 6 0 -0.812616 -2.595985 0.334057 3 6 0 -1.824067 -0.078710 0.220802 4 6 0 -2.686304 -1.146657 -0.018589 5 1 0 -2.769678 -3.299377 -0.292654 6 1 0 -3.703274 -0.973146 -0.402270 7 1 0 -2.151753 0.952414 0.009710 8 1 0 -0.331689 -3.580600 0.214428 9 6 0 -0.710037 -0.229474 1.198747 10 1 0 0.106073 0.506444 0.970491 11 1 0 -1.112877 0.045622 2.213794 12 6 0 -0.137484 -1.639536 1.256741 13 1 0 0.964659 -1.614079 1.045611 14 1 0 -0.252172 -2.040404 2.302790 15 8 0 -1.718787 -1.639272 -3.146001 16 6 0 -0.577377 -0.360559 -1.523257 17 6 0 -0.058368 -1.668627 -1.468951 18 1 0 -0.044333 0.555973 -1.258245 19 1 0 0.951044 -1.949382 -1.157800 20 6 0 -1.619574 -0.349826 -2.587040 21 8 0 -2.359338 0.499711 -3.056904 22 6 0 -0.781385 -2.466955 -2.497496 23 8 0 -0.728090 -3.624269 -2.881486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392955 0.000000 3 C 2.394556 2.715241 0.000000 4 C 1.397284 2.394915 1.393295 0.000000 5 H 1.100689 2.172008 3.395660 2.171696 0.000000 6 H 2.172166 3.395834 2.172476 1.100702 2.508977 7 H 3.394561 3.806524 1.102341 2.166252 4.307085 8 H 2.165692 1.102301 3.806634 3.394493 2.505995 9 C 2.890243 2.521623 1.490023 2.495749 3.986314 10 H 3.836328 3.297590 2.151715 3.392402 4.934546 11 H 3.466346 3.256018 2.119732 2.980056 4.496252 12 C 2.496926 1.490619 2.520696 2.892383 3.476225 13 H 3.390163 2.151547 3.288566 3.831519 4.310041 14 H 2.989405 2.121009 3.264011 3.480314 3.828731 15 O 3.317266 3.721189 3.712384 3.310508 3.464377 16 C 3.050197 2.915833 2.162272 2.707315 3.867457 17 C 2.705667 2.163266 2.915613 3.046646 3.375533 18 H 3.895826 3.613935 2.399554 3.378714 4.819087 19 H 3.375715 2.398797 3.619558 3.895186 4.051510 20 C 3.403614 3.772163 2.828303 2.893060 3.909833 21 O 4.276802 4.845028 3.371120 3.471138 4.716198 22 C 2.891992 2.834663 3.765640 3.393654 3.083434 23 O 3.465339 3.377015 4.836977 4.262552 3.312958 6 7 8 9 10 6 H 0.000000 7 H 2.506936 0.000000 8 H 4.306590 4.889044 0.000000 9 C 3.475021 2.211156 3.513128 0.000000 10 H 4.311007 2.493945 4.179377 1.122369 0.000000 11 H 3.819926 2.599907 4.213930 1.126179 1.801110 12 C 3.988891 3.511491 2.211755 1.522975 2.178643 13 H 4.929174 4.167974 2.497716 2.178346 2.288981 14 H 4.512926 4.221798 2.596109 2.169797 2.896514 15 O 3.451082 4.106435 4.121320 4.677813 4.987956 16 C 3.376849 2.559794 3.667230 2.728385 2.727192 17 C 3.860938 3.665864 2.562052 3.100394 3.272438 18 H 4.056938 2.491203 4.400293 2.664001 2.234354 19 H 4.815240 4.405775 2.487827 3.357169 3.357779 20 C 3.082783 2.953329 4.465957 3.895372 4.045624 21 O 3.320023 3.106792 5.609092 4.621955 4.722098 22 C 3.893440 4.456016 2.965967 4.321298 4.653559 23 O 4.693259 5.597487 3.121494 5.307849 5.709320 11 12 13 14 15 11 H 0.000000 12 C 2.169585 0.000000 13 H 2.904379 1.122472 0.000000 14 H 2.258371 1.126085 1.800814 0.000000 15 O 5.650964 4.678104 4.977060 5.656959 0.000000 16 C 3.797011 3.091549 3.247811 4.191214 2.360343 17 C 4.196814 2.726995 2.715250 3.794972 2.360159 18 H 3.668419 3.339775 3.321890 4.411955 3.344625 19 H 4.428031 2.666628 2.228819 3.664928 3.343218 20 C 4.843668 4.316780 4.633870 5.351475 1.408883 21 O 5.435083 5.302881 5.687504 6.294336 2.234612 22 C 5.349690 3.897887 4.040999 4.848171 1.408667 23 O 6.291108 4.627408 4.725289 5.441677 2.234203 16 17 18 19 20 16 C 0.000000 17 C 1.408319 0.000000 18 H 1.092885 2.234601 0.000000 19 H 2.234723 1.092955 2.697716 0.000000 20 C 1.489270 2.329533 2.251122 3.348042 0.000000 21 O 2.503502 3.538043 2.932165 4.534676 1.220547 22 C 2.329735 1.489290 3.349191 2.250328 2.278775 23 O 3.538263 2.503661 4.536173 2.931865 3.406380 21 22 23 21 O 0.000000 22 C 3.406462 0.000000 23 O 4.438350 1.220518 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 0.849569 -0.706570 1.432778 2 6 0 1.308022 -1.358882 0.290572 3 6 0 1.299576 1.356316 0.303223 4 6 0 0.843430 0.690686 1.439066 5 1 0 0.355447 -1.267874 2.240427 6 1 0 0.342903 1.241053 2.250309 7 1 0 1.145551 2.443141 0.202025 8 1 0 1.161344 -2.445830 0.180583 9 6 0 2.401470 0.767970 -0.509086 10 1 0 2.358395 1.160513 -1.559689 11 1 0 3.373661 1.131727 -0.072274 12 6 0 2.401649 -0.754946 -0.522560 13 1 0 2.346405 -1.128349 -1.579661 14 1 0 3.378949 -1.126410 -0.104270 15 8 0 -2.155273 0.000375 0.218117 16 6 0 -0.276838 0.704636 -1.025556 17 6 0 -0.277829 -0.703682 -1.026816 18 1 0 0.145106 1.349660 -1.800349 19 1 0 0.139871 -1.348048 -1.804549 20 6 0 -1.466984 1.139845 -0.243206 21 8 0 -1.949828 2.219723 0.057561 22 6 0 -1.467212 -1.138930 -0.243291 23 8 0 -1.949492 -2.218627 0.058911 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579812 0.8580064 0.6509304 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6239262129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001995 -0.000029 -0.000651 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.515020119083E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-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 -0.000032287 -0.000122817 -0.000112124 2 6 -0.000148390 0.000287055 0.000072830 3 6 -0.000456605 -0.000212411 -0.000192843 4 6 0.000160639 0.000324298 0.000065742 5 1 -0.000001074 0.000015291 -0.000004666 6 1 0.000051082 -0.000051248 0.000040231 7 1 -0.000061328 -0.000009683 -0.000014061 8 1 0.000010505 -0.000000762 0.000022355 9 6 0.000193599 -0.000086520 0.000235437 10 1 0.000033799 -0.000020964 -0.000012490 11 1 0.000033724 0.000055905 0.000021835 12 6 0.000117434 -0.000105171 -0.000003003 13 1 0.000016639 -0.000000556 0.000030313 14 1 -0.000027425 -0.000020765 -0.000007125 15 8 -0.000124816 0.000137588 -0.000042002 16 6 -0.000067384 -0.000095825 -0.000114023 17 6 0.000192159 -0.000052756 -0.000076728 18 1 -0.000014083 0.000025626 -0.000037103 19 1 -0.000016371 -0.000014922 0.000027181 20 6 -0.000003762 0.000168759 0.000012297 21 8 -0.000051089 0.000080680 0.000002906 22 6 0.000100641 -0.000122607 0.000097791 23 8 0.000094393 -0.000178198 -0.000012748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456605 RMS 0.000116459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000360665 RMS 0.000058955 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 15 16 26 28 29 31 32 36 37 39 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 --- -0.05880 0.00090 0.00450 0.00743 0.00862 Eigenvalues --- 0.00926 0.01237 0.01450 0.01845 0.02262 Eigenvalues --- 0.02480 0.03078 0.03135 0.03281 0.03494 Eigenvalues --- 0.03577 0.03623 0.03765 0.03916 0.03999 Eigenvalues --- 0.04290 0.04485 0.04735 0.05088 0.05587 Eigenvalues --- 0.06335 0.06699 0.06920 0.07316 0.07629 Eigenvalues --- 0.08724 0.09880 0.10538 0.11000 0.11033 Eigenvalues --- 0.12235 0.14217 0.15347 0.17260 0.23749 Eigenvalues --- 0.26566 0.29299 0.29846 0.31106 0.31822 Eigenvalues --- 0.31988 0.32202 0.32283 0.32374 0.32501 Eigenvalues --- 0.33290 0.33706 0.34485 0.35228 0.37149 Eigenvalues --- 0.37718 0.41356 0.44415 0.46568 0.53100 Eigenvalues --- 0.60845 1.10548 1.11829 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D67 D73 1 0.58462 0.54329 -0.13916 0.13397 0.13240 D69 D79 D5 D85 D86 1 -0.13239 0.12731 -0.12523 -0.12105 -0.11855 RFO step: Lambda0=2.634370567D-07 Lambda=-5.91770198D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00565685 RMS(Int)= 0.00001510 Iteration 2 RMS(Cart)= 0.00001985 RMS(Int)= 0.00000376 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63230 0.00001 0.00000 0.00011 0.00011 2.63241 R2 2.64048 0.00003 0.00000 -0.00003 -0.00003 2.64045 R3 2.08000 -0.00001 0.00000 -0.00009 -0.00009 2.07991 R4 2.08305 0.00000 0.00000 0.00010 0.00010 2.08315 R5 2.81686 -0.00004 0.00000 -0.00015 -0.00015 2.81671 R6 4.08798 0.00005 0.00000 -0.00128 -0.00128 4.08670 R7 2.63295 -0.00030 0.00000 -0.00042 -0.00042 2.63252 R8 2.08312 0.00001 0.00000 0.00005 0.00005 2.08317 R9 2.81574 0.00036 0.00000 0.00085 0.00085 2.81658 R10 4.08610 0.00009 0.00000 0.00024 0.00024 4.08634 R11 2.08003 -0.00007 0.00000 -0.00010 -0.00010 2.07992 R12 2.12097 0.00001 0.00000 0.00012 0.00012 2.12109 R13 2.12817 0.00002 0.00000 -0.00012 -0.00012 2.12805 R14 2.87801 -0.00003 0.00000 -0.00003 -0.00003 2.87797 R15 2.12117 0.00001 0.00000 -0.00009 -0.00009 2.12107 R16 2.12799 0.00000 0.00000 0.00007 0.00007 2.12806 R17 2.66240 0.00009 0.00000 0.00011 0.00011 2.66251 R18 2.66199 0.00029 0.00000 0.00049 0.00049 2.66249 R19 2.66134 0.00011 0.00000 0.00023 0.00022 2.66156 R20 2.06525 0.00001 0.00000 0.00008 0.00008 2.06533 R21 2.81431 -0.00002 0.00000 -0.00002 -0.00002 2.81430 R22 2.06538 0.00000 0.00000 -0.00006 -0.00006 2.06533 R23 2.81435 0.00000 0.00000 -0.00013 -0.00013 2.81422 R24 2.30650 0.00009 0.00000 0.00003 0.00003 2.30653 R25 2.30645 0.00018 0.00000 0.00009 0.00009 2.30653 A1 2.06397 -0.00003 0.00000 -0.00064 -0.00064 2.06333 A2 2.10670 0.00003 0.00000 0.00045 0.00045 2.10715 A3 2.09980 0.00001 0.00000 0.00027 0.00027 2.10007 A4 2.09416 0.00000 0.00000 -0.00013 -0.00013 2.09403 A5 2.09329 0.00007 0.00000 -0.00045 -0.00046 2.09283 A6 1.68731 -0.00003 0.00000 0.00124 0.00124 1.68855 A7 2.02942 -0.00008 0.00000 -0.00018 -0.00018 2.02924 A8 1.71161 -0.00004 0.00000 -0.00066 -0.00066 1.71094 A9 1.65382 0.00009 0.00000 0.00140 0.00139 1.65521 A10 2.09452 -0.00002 0.00000 -0.00055 -0.00054 2.09398 A11 2.09197 0.00000 0.00000 0.00113 0.00113 2.09310 A12 1.68938 0.00000 0.00000 -0.00085 -0.00085 1.68854 A13 2.02927 0.00002 0.00000 -0.00028 -0.00028 2.02899 A14 1.71011 -0.00001 0.00000 0.00095 0.00096 1.71107 A15 1.65602 0.00001 0.00000 -0.00085 -0.00085 1.65517 A16 2.06306 0.00004 0.00000 0.00023 0.00022 2.06328 A17 2.10055 -0.00006 0.00000 -0.00039 -0.00038 2.10016 A18 2.10695 0.00002 0.00000 0.00015 0.00015 2.10710 A19 1.92178 0.00004 0.00000 -0.00052 -0.00052 1.92127 A20 1.87486 0.00001 0.00000 0.00065 0.00066 1.87552 A21 1.98204 -0.00004 0.00000 0.00001 -0.00001 1.98204 A22 1.85796 -0.00002 0.00000 -0.00027 -0.00027 1.85769 A23 1.91926 -0.00001 0.00000 -0.00035 -0.00035 1.91891 A24 1.90320 0.00002 0.00000 0.00050 0.00051 1.90371 A25 1.98256 -0.00004 0.00000 -0.00049 -0.00051 1.98205 A26 1.92074 0.00002 0.00000 0.00059 0.00059 1.92133 A27 1.87597 0.00000 0.00000 -0.00057 -0.00057 1.87540 A28 1.91875 0.00002 0.00000 0.00014 0.00014 1.91889 A29 1.90358 0.00001 0.00000 0.00014 0.00015 1.90373 A30 1.85751 -0.00001 0.00000 0.00022 0.00022 1.85773 A31 1.88415 0.00006 0.00000 0.00014 0.00014 1.88429 A32 1.87806 -0.00002 0.00000 -0.00065 -0.00066 1.87739 A33 1.54711 0.00003 0.00000 -0.00046 -0.00045 1.54665 A34 1.74337 -0.00005 0.00000 0.00264 0.00265 1.74602 A35 2.20166 -0.00002 0.00000 0.00011 0.00011 2.20176 A36 1.86726 0.00009 0.00000 0.00016 0.00016 1.86742 A37 2.10422 -0.00006 0.00000 -0.00095 -0.00095 2.10327 A38 1.87739 -0.00005 0.00000 0.00042 0.00041 1.87780 A39 1.54541 0.00002 0.00000 0.00126 0.00127 1.54667 A40 1.74828 0.00000 0.00000 -0.00287 -0.00287 1.74541 A41 2.20177 0.00002 0.00000 -0.00011 -0.00011 2.20166 A42 1.86747 0.00001 0.00000 0.00004 0.00004 1.86751 A43 2.10283 -0.00003 0.00000 0.00052 0.00052 2.10335 A44 1.90294 -0.00008 0.00000 -0.00018 -0.00018 1.90276 A45 2.02819 0.00008 0.00000 0.00017 0.00017 2.02837 A46 2.35201 0.00000 0.00000 0.00001 0.00001 2.35201 A47 1.90291 -0.00009 0.00000 -0.00016 -0.00017 1.90275 A48 2.02791 0.00015 0.00000 0.00042 0.00042 2.02833 A49 2.35233 -0.00006 0.00000 -0.00026 -0.00025 2.35207 D1 -2.95230 -0.00002 0.00000 -0.00094 -0.00094 -2.95324 D2 0.58656 0.00002 0.00000 0.00130 0.00130 0.58786 D3 -1.14873 -0.00008 0.00000 -0.00099 -0.00099 -1.14972 D4 0.01913 0.00001 0.00000 -0.00036 -0.00036 0.01877 D5 -2.72520 0.00005 0.00000 0.00188 0.00188 -2.72332 D6 1.82270 -0.00005 0.00000 -0.00041 -0.00040 1.82229 D7 -0.00277 0.00004 0.00000 0.00288 0.00288 0.00011 D8 2.96998 0.00004 0.00000 0.00282 0.00282 2.97281 D9 -2.97489 0.00001 0.00000 0.00228 0.00228 -2.97261 D10 -0.00214 0.00001 0.00000 0.00223 0.00223 0.00009 D11 -0.55416 0.00000 0.00000 -0.00873 -0.00873 -0.56288 D12 -2.71388 -0.00001 0.00000 -0.00900 -0.00900 -2.72288 D13 1.55336 -0.00002 0.00000 -0.00925 -0.00925 1.54410 D14 2.97047 0.00002 0.00000 -0.00658 -0.00659 2.96388 D15 0.81074 0.00001 0.00000 -0.00686 -0.00686 0.80388 D16 -1.20521 0.00001 0.00000 -0.00711 -0.00711 -1.21232 D17 1.20020 0.00003 0.00000 -0.00653 -0.00653 1.19367 D18 -0.95952 0.00002 0.00000 -0.00680 -0.00680 -0.96633 D19 -2.97547 0.00002 0.00000 -0.00705 -0.00706 -2.98253 D20 1.00968 0.00000 0.00000 -0.00618 -0.00618 1.00350 D21 -3.04546 0.00002 0.00000 -0.00573 -0.00573 -3.05118 D22 -0.93832 0.00000 0.00000 -0.00517 -0.00517 -0.94350 D23 3.13298 -0.00002 0.00000 -0.00617 -0.00617 3.12682 D24 -0.92215 0.00000 0.00000 -0.00572 -0.00572 -0.92787 D25 1.18498 -0.00002 0.00000 -0.00516 -0.00516 1.17982 D26 -1.10087 -0.00009 0.00000 -0.00618 -0.00618 -1.10705 D27 1.12718 -0.00007 0.00000 -0.00573 -0.00573 1.12145 D28 -3.04887 -0.00009 0.00000 -0.00518 -0.00517 -3.05404 D29 2.95393 0.00000 0.00000 -0.00027 -0.00028 2.95366 D30 -0.01817 0.00000 0.00000 -0.00017 -0.00017 -0.01834 D31 -0.58809 0.00000 0.00000 0.00052 0.00053 -0.58756 D32 2.72299 0.00000 0.00000 0.00063 0.00063 2.72363 D33 1.15075 0.00001 0.00000 -0.00073 -0.00074 1.15001 D34 -1.82136 0.00002 0.00000 -0.00063 -0.00063 -1.82199 D35 2.73023 -0.00002 0.00000 -0.00886 -0.00886 2.72136 D36 -1.53654 -0.00001 0.00000 -0.00909 -0.00909 -1.54563 D37 0.56941 0.00000 0.00000 -0.00800 -0.00801 0.56140 D38 -0.79731 -0.00002 0.00000 -0.00816 -0.00817 -0.80548 D39 1.21911 -0.00002 0.00000 -0.00840 -0.00840 1.21071 D40 -2.95813 -0.00001 0.00000 -0.00731 -0.00731 -2.96544 D41 0.97237 -0.00002 0.00000 -0.00758 -0.00758 0.96480 D42 2.98880 -0.00002 0.00000 -0.00781 -0.00781 2.98099 D43 -1.18845 -0.00001 0.00000 -0.00673 -0.00672 -1.19517 D44 -0.99794 -0.00004 0.00000 -0.00657 -0.00657 -1.00451 D45 3.05652 -0.00002 0.00000 -0.00637 -0.00637 3.05016 D46 0.94802 0.00004 0.00000 -0.00552 -0.00552 0.94250 D47 -3.12178 -0.00001 0.00000 -0.00602 -0.00602 -3.12780 D48 0.93268 0.00001 0.00000 -0.00582 -0.00582 0.92687 D49 -1.17582 0.00007 0.00000 -0.00497 -0.00497 -1.18079 D50 1.11203 -0.00003 0.00000 -0.00572 -0.00572 1.10631 D51 -1.11669 -0.00002 0.00000 -0.00552 -0.00552 -1.12221 D52 3.05799 0.00005 0.00000 -0.00466 -0.00467 3.05332 D53 -0.01023 0.00001 0.00000 0.01121 0.01121 0.00098 D54 2.15057 0.00002 0.00000 0.01173 0.01173 2.16230 D55 -2.10214 0.00003 0.00000 0.01215 0.01215 -2.08998 D56 -2.17242 0.00000 0.00000 0.01216 0.01216 -2.16027 D57 -0.01162 0.00001 0.00000 0.01268 0.01268 0.00106 D58 2.01885 0.00002 0.00000 0.01310 0.01310 2.03196 D59 2.07967 0.00001 0.00000 0.01239 0.01239 2.09206 D60 -2.04271 0.00002 0.00000 0.01291 0.01291 -2.02980 D61 -0.01223 0.00003 0.00000 0.01334 0.01334 0.00110 D62 -0.00920 0.00000 0.00000 0.00009 0.00009 -0.00911 D63 3.12411 0.00001 0.00000 0.00023 0.00023 3.12434 D64 0.00815 -0.00001 0.00000 0.00102 0.00101 0.00916 D65 -3.12565 -0.00001 0.00000 0.00120 0.00120 -3.12446 D66 -0.00703 -0.00001 0.00000 0.00759 0.00759 0.00057 D67 -1.77746 0.00000 0.00000 0.00563 0.00563 -1.77183 D68 1.85844 -0.00002 0.00000 0.00454 0.00454 1.86299 D69 1.76615 0.00001 0.00000 0.00651 0.00650 1.77265 D70 -0.00429 0.00001 0.00000 0.00455 0.00455 0.00026 D71 -2.65157 -0.00001 0.00000 0.00346 0.00346 -2.64811 D72 -1.86714 0.00001 0.00000 0.00481 0.00481 -1.86233 D73 2.64560 0.00002 0.00000 0.00285 0.00285 2.64846 D74 -0.00168 0.00000 0.00000 0.00176 0.00176 0.00009 D75 -1.94764 0.00001 0.00000 -0.00160 -0.00159 -1.94924 D76 1.20442 -0.00001 0.00000 -0.00178 -0.00177 1.20265 D77 0.00675 0.00000 0.00000 -0.00121 -0.00121 0.00554 D78 -3.12437 -0.00001 0.00000 -0.00138 -0.00139 -3.12575 D79 2.68967 0.00002 0.00000 -0.00245 -0.00245 2.68722 D80 -0.44145 0.00000 0.00000 -0.00263 -0.00263 -0.44408 D81 1.95179 -0.00004 0.00000 -0.00246 -0.00247 1.94932 D82 -1.19965 -0.00004 0.00000 -0.00269 -0.00269 -1.20235 D83 -0.00392 0.00001 0.00000 -0.00178 -0.00178 -0.00569 D84 3.12783 0.00001 0.00000 -0.00200 -0.00200 3.12583 D85 -2.68487 -0.00003 0.00000 -0.00259 -0.00259 -2.68746 D86 0.44687 -0.00002 0.00000 -0.00281 -0.00281 0.44406 Item Value Threshold Converged? Maximum Force 0.000361 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.022672 0.001800 NO RMS Displacement 0.005657 0.001200 NO Predicted change in Energy=-2.836928D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.167201 -2.440230 0.038888 2 6 0 -0.814084 -2.595530 0.331194 3 6 0 -1.823177 -0.077740 0.223162 4 6 0 -2.686652 -1.144297 -0.016658 5 1 0 -2.771718 -3.296150 -0.297817 6 1 0 -3.704390 -0.969286 -0.397455 7 1 0 -2.151076 0.953934 0.014981 8 1 0 -0.333644 -3.580135 0.209077 9 6 0 -0.705605 -0.230391 1.197450 10 1 0 0.113399 0.500127 0.962009 11 1 0 -1.101910 0.051637 2.213098 12 6 0 -0.139959 -1.643085 1.258615 13 1 0 0.963658 -1.622764 1.055018 14 1 0 -0.263937 -2.044244 2.303532 15 8 0 -1.717302 -1.643992 -3.145391 16 6 0 -0.581033 -0.358636 -1.524450 17 6 0 -0.057026 -1.664748 -1.468054 18 1 0 -0.050921 0.560599 -1.262767 19 1 0 0.952789 -1.941230 -1.154506 20 6 0 -1.623813 -0.353508 -2.587691 21 8 0 -2.367778 0.492249 -3.057785 22 6 0 -0.775721 -2.467024 -2.496454 23 8 0 -0.716092 -3.624218 -2.880020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393013 0.000000 3 C 2.394508 2.714628 0.000000 4 C 1.397268 2.394491 1.393071 0.000000 5 H 1.100640 2.172292 3.395484 2.171809 0.000000 6 H 2.171871 3.395507 2.172322 1.100648 2.508805 7 H 3.394287 3.806079 1.102365 2.165737 4.306536 8 H 2.165705 1.102353 3.806006 3.394247 2.506351 9 C 2.891698 2.521121 1.490472 2.496764 3.987922 10 H 3.833926 3.292604 2.151779 3.391490 4.931813 11 H 3.474398 3.260659 2.120568 2.985545 4.505622 12 C 2.496575 1.490539 2.521050 2.891498 3.475811 13 H 3.391615 2.151874 3.293256 3.834343 4.310849 14 H 2.984599 2.120541 3.259801 3.473144 3.824036 15 O 3.313010 3.715895 3.716383 3.313353 3.456892 16 C 3.048440 2.915720 2.162400 2.706351 3.864287 17 C 2.706489 2.162588 2.915150 3.048336 3.376460 18 H 3.895885 3.617220 2.399240 3.377357 4.817507 19 H 3.377503 2.399428 3.616151 3.895553 4.054834 20 C 3.398323 3.768583 2.831376 2.892263 3.901327 21 O 4.269549 4.840818 3.374328 3.468201 4.704525 22 C 2.892212 2.830827 3.768575 3.398625 3.083093 23 O 3.468078 3.373381 4.840752 4.269889 3.316776 6 7 8 9 10 6 H 0.000000 7 H 2.506324 0.000000 8 H 4.306547 4.888611 0.000000 9 C 3.475975 2.211390 3.512268 0.000000 10 H 4.310780 2.496127 4.173163 1.122434 0.000000 11 H 3.824941 2.597423 4.218543 1.126116 1.800929 12 C 3.987699 3.512225 2.211608 1.522958 2.178422 13 H 4.932280 4.174041 2.495979 2.178400 2.288724 14 H 4.504174 4.217562 2.598185 2.169919 2.901015 15 O 3.457586 4.114041 4.112860 4.677828 4.981912 16 C 3.376147 2.560806 3.666657 2.727766 2.720696 17 C 3.864339 3.666325 2.560858 3.095634 3.258978 18 H 4.054275 2.489579 4.403628 2.665885 2.231655 19 H 4.817377 4.402687 2.490036 3.347975 3.338328 20 C 3.083037 2.959952 4.460669 3.896866 4.043138 21 O 3.316620 3.114804 5.603070 4.625155 4.723880 22 C 3.902066 4.461151 2.958775 4.318840 4.642789 23 O 4.705499 5.603543 3.112994 5.305086 5.697320 11 12 13 14 15 11 H 0.000000 12 C 2.169901 0.000000 13 H 2.900231 1.122424 0.000000 14 H 2.259003 1.126121 1.800950 0.000000 15 O 5.653961 4.677958 4.983116 5.653604 0.000000 16 C 3.795906 3.096742 3.261556 4.194672 2.360232 17 C 4.193882 2.728017 2.722031 3.796273 2.360171 18 H 3.666777 3.349853 3.341941 4.421432 3.343848 19 H 4.419736 2.665735 2.232384 3.667296 3.343854 20 C 4.846040 4.319596 4.644928 5.350880 1.408942 21 O 5.438637 5.306048 5.699728 6.293144 2.234797 22 C 5.350695 3.896617 4.043659 4.845672 1.408927 23 O 6.292902 4.624405 4.723548 5.437828 2.234757 16 17 18 19 20 16 C 0.000000 17 C 1.408436 0.000000 18 H 1.092927 2.234805 0.000000 19 H 2.234742 1.092923 2.697833 0.000000 20 C 1.489261 2.329755 2.250557 3.348695 0.000000 21 O 2.503513 3.538284 2.931653 4.535466 1.220564 22 C 2.329806 1.489220 3.348705 2.250563 2.279152 23 O 3.538338 2.503505 4.535488 2.931725 3.406898 21 22 23 21 O 0.000000 22 C 3.406909 0.000000 23 O 4.439027 1.220563 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 0.846127 -0.698194 1.436143 2 6 0 1.303541 -1.357129 0.297257 3 6 0 1.303533 1.357499 0.296593 4 6 0 0.846174 0.699074 1.435867 5 1 0 0.348917 -1.253740 2.245809 6 1 0 0.349095 1.255065 2.245320 7 1 0 1.153576 2.444514 0.191132 8 1 0 1.153177 -2.444097 0.192031 9 6 0 2.401518 0.761519 -0.516269 10 1 0 2.351689 1.143736 -1.570444 11 1 0 3.376237 1.130102 -0.089411 12 6 0 2.401991 -0.761438 -0.515311 13 1 0 2.353512 -1.144987 -1.569055 14 1 0 3.376465 -1.128899 -0.086918 15 8 0 -2.154965 -0.000511 0.218472 16 6 0 -0.277563 0.704457 -1.026148 17 6 0 -0.277137 -0.703979 -1.026239 18 1 0 0.141684 1.349380 -1.802548 19 1 0 0.142729 -1.348452 -1.802671 20 6 0 -1.467356 1.139341 -0.243099 21 8 0 -1.950214 2.219102 0.058134 22 6 0 -1.466668 -1.139811 -0.243394 23 8 0 -1.948827 -2.219924 0.057690 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578357 0.8580712 0.6509410 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6216047737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001387 0.000024 0.000237 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.515047668576E-01 A.U. after 12 cycles NFock= 11 Conv=0.91D-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 -0.000023183 -0.000012339 -0.000018400 2 6 -0.000009310 0.000036397 0.000024904 3 6 -0.000072299 -0.000031129 -0.000014117 4 6 0.000022902 0.000046547 0.000009866 5 1 0.000000866 0.000003805 -0.000001810 6 1 0.000011163 -0.000007930 0.000004692 7 1 -0.000008269 -0.000002639 -0.000005179 8 1 0.000000312 -0.000001474 0.000009936 9 6 0.000025333 -0.000004593 0.000025586 10 1 0.000003936 0.000000131 0.000003369 11 1 -0.000003195 0.000003428 0.000001169 12 6 0.000020863 -0.000019499 -0.000005867 13 1 0.000001550 0.000000136 -0.000002932 14 1 0.000003696 -0.000003542 -0.000000193 15 8 -0.000013966 0.000017243 -0.000002984 16 6 -0.000007428 -0.000004739 -0.000028116 17 6 0.000037511 -0.000009118 -0.000025602 18 1 -0.000003558 0.000002192 0.000003215 19 1 -0.000001319 -0.000008361 0.000007528 20 6 -0.000000250 0.000032498 0.000001848 21 8 -0.000007365 0.000010715 0.000001474 22 6 0.000009172 -0.000024251 0.000013246 23 8 0.000012834 -0.000023481 -0.000001635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072299 RMS 0.000017610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044944 RMS 0.000008943 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 15 16 26 29 31 32 36 37 39 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 --- -0.05857 0.00122 0.00434 0.00752 0.00855 Eigenvalues --- 0.00919 0.01241 0.01467 0.01848 0.02255 Eigenvalues --- 0.02490 0.03079 0.03145 0.03272 0.03514 Eigenvalues --- 0.03566 0.03639 0.03755 0.03918 0.03990 Eigenvalues --- 0.04304 0.04488 0.04749 0.05058 0.05575 Eigenvalues --- 0.06399 0.06705 0.06891 0.07316 0.07609 Eigenvalues --- 0.08723 0.09887 0.10563 0.11031 0.11045 Eigenvalues --- 0.12293 0.14241 0.15352 0.17258 0.23864 Eigenvalues --- 0.26590 0.29361 0.29955 0.31148 0.31826 Eigenvalues --- 0.31993 0.32203 0.32283 0.32374 0.32510 Eigenvalues --- 0.33309 0.33746 0.34575 0.35282 0.37305 Eigenvalues --- 0.37748 0.41395 0.44450 0.46656 0.53284 Eigenvalues --- 0.61097 1.10551 1.11902 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D69 D73 1 0.57860 0.54763 -0.14057 -0.13597 0.13150 D67 D5 D79 D85 D86 1 0.13092 -0.12712 0.12627 -0.11966 -0.11759 RFO step: Lambda0=1.386595252D-08 Lambda=-9.46536619D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051552 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63241 0.00002 0.00000 0.00009 0.00009 2.63250 R2 2.64045 0.00000 0.00000 -0.00007 -0.00007 2.64038 R3 2.07991 0.00000 0.00000 -0.00002 -0.00002 2.07988 R4 2.08315 0.00000 0.00000 0.00003 0.00003 2.08318 R5 2.81671 -0.00001 0.00000 -0.00002 -0.00002 2.81669 R6 4.08670 0.00001 0.00000 -0.00052 -0.00052 4.08618 R7 2.63252 -0.00004 0.00000 -0.00007 -0.00007 2.63246 R8 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R9 2.81658 0.00004 0.00000 0.00013 0.00013 2.81672 R10 4.08634 0.00002 0.00000 -0.00005 -0.00005 4.08629 R11 2.07992 -0.00001 0.00000 -0.00005 -0.00005 2.07988 R12 2.12109 0.00000 0.00000 -0.00001 -0.00001 2.12109 R13 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R14 2.87797 0.00000 0.00000 0.00002 0.00002 2.87799 R15 2.12107 0.00000 0.00000 0.00001 0.00001 2.12108 R16 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R17 2.66251 0.00002 0.00000 0.00004 0.00004 2.66255 R18 2.66249 0.00004 0.00000 0.00007 0.00007 2.66256 R19 2.66156 0.00003 0.00000 0.00012 0.00012 2.66168 R20 2.06533 0.00000 0.00000 0.00001 0.00001 2.06534 R21 2.81430 -0.00001 0.00000 -0.00007 -0.00007 2.81422 R22 2.06533 0.00000 0.00000 0.00001 0.00001 2.06534 R23 2.81422 0.00000 0.00000 0.00004 0.00004 2.81426 R24 2.30653 0.00001 0.00000 0.00001 0.00001 2.30654 R25 2.30653 0.00002 0.00000 0.00001 0.00001 2.30654 A1 2.06333 -0.00001 0.00000 -0.00007 -0.00007 2.06326 A2 2.10715 0.00000 0.00000 0.00000 0.00000 2.10715 A3 2.10007 0.00000 0.00000 0.00007 0.00007 2.10015 A4 2.09403 0.00000 0.00000 -0.00015 -0.00015 2.09388 A5 2.09283 0.00001 0.00000 0.00023 0.00023 2.09306 A6 1.68855 0.00000 0.00000 0.00007 0.00007 1.68862 A7 2.02924 -0.00001 0.00000 -0.00018 -0.00018 2.02906 A8 1.71094 0.00000 0.00000 0.00019 0.00019 1.71114 A9 1.65521 0.00001 0.00000 -0.00002 -0.00002 1.65520 A10 2.09398 0.00000 0.00000 -0.00007 -0.00007 2.09391 A11 2.09310 0.00000 0.00000 -0.00008 -0.00008 2.09302 A12 1.68854 0.00000 0.00000 0.00007 0.00007 1.68860 A13 2.02899 0.00000 0.00000 0.00010 0.00010 2.02909 A14 1.71107 0.00000 0.00000 0.00004 0.00004 1.71111 A15 1.65517 0.00000 0.00000 0.00002 0.00002 1.65519 A16 2.06328 0.00001 0.00000 -0.00001 -0.00001 2.06327 A17 2.10016 -0.00001 0.00000 -0.00004 -0.00004 2.10012 A18 2.10710 0.00000 0.00000 0.00006 0.00006 2.10716 A19 1.92127 0.00000 0.00000 0.00003 0.00003 1.92130 A20 1.87552 0.00000 0.00000 -0.00007 -0.00007 1.87545 A21 1.98204 0.00000 0.00000 -0.00003 -0.00003 1.98200 A22 1.85769 0.00000 0.00000 0.00003 0.00003 1.85772 A23 1.91891 0.00000 0.00000 -0.00003 -0.00003 1.91888 A24 1.90371 0.00000 0.00000 0.00008 0.00008 1.90379 A25 1.98205 -0.00001 0.00000 -0.00008 -0.00008 1.98197 A26 1.92133 0.00000 0.00000 -0.00002 -0.00002 1.92131 A27 1.87540 0.00000 0.00000 0.00007 0.00007 1.87547 A28 1.91889 0.00001 0.00000 0.00000 0.00000 1.91889 A29 1.90373 0.00000 0.00000 0.00006 0.00006 1.90378 A30 1.85773 0.00000 0.00000 -0.00002 -0.00002 1.85771 A31 1.88429 0.00001 0.00000 0.00005 0.00005 1.88434 A32 1.87739 0.00000 0.00000 0.00021 0.00021 1.87760 A33 1.54665 0.00000 0.00000 0.00006 0.00006 1.54672 A34 1.74602 -0.00001 0.00000 -0.00036 -0.00036 1.74566 A35 2.20176 0.00000 0.00000 -0.00007 -0.00007 2.20170 A36 1.86742 0.00001 0.00000 0.00008 0.00008 1.86750 A37 2.10327 -0.00001 0.00000 0.00001 0.00001 2.10328 A38 1.87780 -0.00001 0.00000 -0.00025 -0.00025 1.87755 A39 1.54667 0.00000 0.00000 0.00012 0.00012 1.54680 A40 1.74541 0.00000 0.00000 0.00031 0.00031 1.74572 A41 2.20166 0.00001 0.00000 0.00005 0.00005 2.20171 A42 1.86751 0.00000 0.00000 -0.00006 -0.00006 1.86745 A43 2.10335 0.00000 0.00000 -0.00007 -0.00007 2.10328 A44 1.90276 -0.00001 0.00000 -0.00005 -0.00005 1.90271 A45 2.02837 0.00001 0.00000 0.00003 0.00003 2.02840 A46 2.35201 0.00000 0.00000 0.00002 0.00002 2.35204 A47 1.90275 -0.00002 0.00000 -0.00002 -0.00002 1.90273 A48 2.02833 0.00002 0.00000 0.00008 0.00008 2.02841 A49 2.35207 -0.00001 0.00000 -0.00006 -0.00006 2.35201 D1 -2.95324 0.00000 0.00000 -0.00041 -0.00041 -2.95365 D2 0.58786 0.00000 0.00000 -0.00010 -0.00010 0.58775 D3 -1.14972 -0.00001 0.00000 -0.00018 -0.00018 -1.14990 D4 0.01877 0.00000 0.00000 -0.00036 -0.00036 0.01841 D5 -2.72332 0.00000 0.00000 -0.00004 -0.00004 -2.72337 D6 1.82229 -0.00001 0.00000 -0.00012 -0.00012 1.82217 D7 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D8 2.97281 0.00000 0.00000 -0.00009 -0.00009 2.97272 D9 -2.97261 0.00000 0.00000 -0.00016 -0.00016 -2.97277 D10 0.00009 0.00000 0.00000 -0.00014 -0.00014 -0.00005 D11 -0.56288 0.00001 0.00000 0.00076 0.00076 -0.56212 D12 -2.72288 0.00000 0.00000 0.00084 0.00084 -2.72204 D13 1.54410 0.00000 0.00000 0.00083 0.00083 1.54493 D14 2.96388 0.00001 0.00000 0.00106 0.00106 2.96494 D15 0.80388 0.00000 0.00000 0.00114 0.00114 0.80502 D16 -1.21232 0.00000 0.00000 0.00113 0.00113 -1.21119 D17 1.19367 0.00001 0.00000 0.00089 0.00089 1.19456 D18 -0.96633 0.00001 0.00000 0.00096 0.00096 -0.96536 D19 -2.98253 0.00001 0.00000 0.00095 0.00095 -2.98157 D20 1.00350 0.00000 0.00000 0.00056 0.00056 1.00406 D21 -3.05118 0.00000 0.00000 0.00061 0.00061 -3.05057 D22 -0.94350 0.00000 0.00000 0.00058 0.00058 -0.94291 D23 3.12682 0.00000 0.00000 0.00047 0.00047 3.12729 D24 -0.92787 0.00000 0.00000 0.00052 0.00052 -0.92735 D25 1.17982 0.00000 0.00000 0.00049 0.00049 1.18031 D26 -1.10705 -0.00001 0.00000 0.00031 0.00031 -1.10674 D27 1.12145 -0.00001 0.00000 0.00036 0.00036 1.12182 D28 -3.05404 -0.00001 0.00000 0.00033 0.00033 -3.05371 D29 2.95366 0.00000 0.00000 -0.00011 -0.00011 2.95355 D30 -0.01834 0.00000 0.00000 -0.00012 -0.00012 -0.01846 D31 -0.58756 0.00000 0.00000 -0.00023 -0.00023 -0.58779 D32 2.72363 0.00000 0.00000 -0.00024 -0.00024 2.72338 D33 1.15001 0.00000 0.00000 -0.00019 -0.00019 1.14983 D34 -1.82199 0.00000 0.00000 -0.00020 -0.00020 -1.82219 D35 2.72136 0.00000 0.00000 0.00083 0.00083 2.72220 D36 -1.54563 0.00000 0.00000 0.00084 0.00084 -1.54479 D37 0.56140 0.00000 0.00000 0.00087 0.00087 0.56228 D38 -0.80548 0.00000 0.00000 0.00068 0.00068 -0.80480 D39 1.21071 0.00000 0.00000 0.00069 0.00069 1.21140 D40 -2.96544 0.00000 0.00000 0.00072 0.00072 -2.96472 D41 0.96480 0.00000 0.00000 0.00076 0.00076 0.96555 D42 2.98099 0.00000 0.00000 0.00077 0.00077 2.98175 D43 -1.19517 0.00000 0.00000 0.00080 0.00080 -1.19437 D44 -1.00451 0.00000 0.00000 0.00052 0.00052 -1.00398 D45 3.05016 0.00000 0.00000 0.00053 0.00053 3.05068 D46 0.94250 0.00001 0.00000 0.00053 0.00053 0.94304 D47 -3.12780 0.00000 0.00000 0.00056 0.00056 -3.12723 D48 0.92687 0.00000 0.00000 0.00057 0.00057 0.92743 D49 -1.18079 0.00001 0.00000 0.00057 0.00057 -1.18021 D50 1.10631 0.00000 0.00000 0.00045 0.00045 1.10676 D51 -1.12221 0.00000 0.00000 0.00046 0.00046 -1.12175 D52 3.05332 0.00001 0.00000 0.00046 0.00046 3.05378 D53 0.00098 0.00000 0.00000 -0.00108 -0.00108 -0.00010 D54 2.16230 0.00000 0.00000 -0.00117 -0.00117 2.16113 D55 -2.08998 0.00000 0.00000 -0.00115 -0.00115 -2.09114 D56 -2.16027 0.00000 0.00000 -0.00107 -0.00107 -2.16133 D57 0.00106 0.00000 0.00000 -0.00116 -0.00116 -0.00010 D58 2.03196 0.00000 0.00000 -0.00114 -0.00114 2.03081 D59 2.09206 0.00000 0.00000 -0.00113 -0.00113 2.09093 D60 -2.02980 0.00000 0.00000 -0.00122 -0.00122 -2.03102 D61 0.00110 0.00000 0.00000 -0.00121 -0.00121 -0.00011 D62 -0.00911 0.00000 0.00000 -0.00010 -0.00010 -0.00921 D63 3.12434 0.00000 0.00000 0.00003 0.00003 3.12437 D64 0.00916 0.00000 0.00000 0.00004 0.00004 0.00920 D65 -3.12446 0.00000 0.00000 0.00009 0.00009 -3.12437 D66 0.00057 0.00000 0.00000 -0.00061 -0.00061 -0.00004 D67 -1.77183 0.00000 0.00000 -0.00059 -0.00059 -1.77242 D68 1.86299 -0.00001 0.00000 -0.00039 -0.00039 1.86259 D69 1.77265 0.00000 0.00000 -0.00039 -0.00039 1.77226 D70 0.00026 0.00000 0.00000 -0.00037 -0.00037 -0.00011 D71 -2.64811 0.00000 0.00000 -0.00017 -0.00017 -2.64829 D72 -1.86233 0.00000 0.00000 -0.00032 -0.00032 -1.86266 D73 2.64846 0.00000 0.00000 -0.00030 -0.00030 2.64816 D74 0.00009 0.00000 0.00000 -0.00011 -0.00011 -0.00002 D75 -1.94924 0.00000 0.00000 0.00002 0.00002 -1.94921 D76 1.20265 0.00000 0.00000 -0.00014 -0.00014 1.20251 D77 0.00554 0.00000 0.00000 0.00013 0.00013 0.00568 D78 -3.12575 0.00000 0.00000 -0.00003 -0.00003 -3.12579 D79 2.68722 0.00000 0.00000 0.00017 0.00016 2.68738 D80 -0.44408 0.00000 0.00000 0.00000 0.00000 -0.44408 D81 1.94932 -0.00001 0.00000 -0.00012 -0.00013 1.94919 D82 -1.20235 -0.00001 0.00000 -0.00019 -0.00019 -1.20254 D83 -0.00569 0.00000 0.00000 0.00005 0.00005 -0.00564 D84 3.12583 0.00000 0.00000 -0.00002 -0.00002 3.12581 D85 -2.68746 -0.00001 0.00000 0.00019 0.00019 -2.68727 D86 0.44406 -0.00001 0.00000 0.00013 0.00013 0.44419 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002300 0.001800 NO RMS Displacement 0.000516 0.001200 YES Predicted change in Energy=-4.039430D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.167194 -2.440241 0.038919 2 6 0 -0.814012 -2.595326 0.331257 3 6 0 -1.823331 -0.077777 0.222927 4 6 0 -2.686706 -1.144382 -0.016839 5 1 0 -2.771616 -3.296296 -0.297570 6 1 0 -3.704410 -0.969532 -0.397733 7 1 0 -2.151290 0.953821 0.014469 8 1 0 -0.333675 -3.580063 0.209640 9 6 0 -0.706004 -0.230280 1.197626 10 1 0 0.112743 0.500726 0.962821 11 1 0 -1.102911 0.051143 2.213207 12 6 0 -0.139673 -1.642730 1.258352 13 1 0 0.963797 -1.621904 1.053977 14 1 0 -0.262720 -2.044031 2.303317 15 8 0 -1.717443 -1.643655 -3.145288 16 6 0 -0.580697 -0.358945 -1.524261 17 6 0 -0.057024 -1.665269 -1.468063 18 1 0 -0.050294 0.560062 -1.262350 19 1 0 0.952789 -1.942110 -1.154806 20 6 0 -1.623455 -0.353241 -2.587465 21 8 0 -2.367176 0.492843 -3.057367 22 6 0 -0.776088 -2.467156 -2.496537 23 8 0 -0.716804 -3.624320 -2.880261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393060 0.000000 3 C 2.394439 2.714500 0.000000 4 C 1.397230 2.394451 1.393037 0.000000 5 H 1.100627 2.172325 3.395442 2.171809 0.000000 6 H 2.171792 3.395443 2.172304 1.100624 2.508778 7 H 3.394187 3.805931 1.102364 2.165665 4.306468 8 H 2.165672 1.102371 3.805951 3.394200 2.506260 9 C 2.891644 2.521052 1.490542 2.496736 3.987834 10 H 3.834187 3.292914 2.151857 3.391611 4.932087 11 H 3.473790 3.260213 2.120575 2.985095 4.504877 12 C 2.496774 1.490529 2.521088 2.891685 3.475959 13 H 3.391625 2.151854 3.292879 3.834169 4.310867 14 H 2.985214 2.120582 3.260320 3.473932 3.824570 15 O 3.313005 3.715943 3.715920 3.312996 3.457167 16 C 3.048327 2.915267 2.162374 2.706383 3.864315 17 C 2.706362 2.162312 2.915376 3.048378 3.376287 18 H 3.895688 3.616535 2.399281 3.377440 4.817457 19 H 3.377486 2.399304 3.616729 3.895801 4.054610 20 C 3.398399 3.768432 2.830925 2.892149 3.901726 21 O 4.269656 4.840649 3.373678 3.468056 4.705064 22 C 2.892134 2.830952 3.768466 3.398396 3.083028 23 O 3.468038 3.373741 4.840676 4.269637 3.316647 6 7 8 9 10 6 H 0.000000 7 H 2.506268 0.000000 8 H 4.306464 4.888550 0.000000 9 C 3.475932 2.211517 3.512235 0.000000 10 H 4.310849 2.496099 4.173657 1.122430 0.000000 11 H 3.824471 2.597763 4.218016 1.126116 1.800945 12 C 3.987876 3.512253 2.211491 1.522968 2.178406 13 H 4.932059 4.173572 2.496141 2.178414 2.288703 14 H 4.505047 4.218132 2.597674 2.169965 2.900637 15 O 3.457100 4.113292 4.113397 4.677771 4.982420 16 C 3.376310 2.560822 3.666474 2.727806 2.721299 17 C 3.864334 3.666536 2.560793 3.096170 3.260300 18 H 4.054601 2.489880 4.403146 2.665723 2.231925 19 H 4.817527 4.403286 2.489898 3.349013 3.340280 20 C 3.083037 2.959236 4.460909 3.896633 4.043287 21 O 3.316683 3.113725 5.603305 4.624647 4.723554 22 C 3.901656 4.460876 2.959339 4.319186 4.643867 23 O 4.704958 5.603266 3.113878 5.305543 5.698547 11 12 13 14 15 11 H 0.000000 12 C 2.169972 0.000000 13 H 2.900720 1.122430 0.000000 14 H 2.259158 1.126116 1.800940 0.000000 15 O 5.653623 4.677756 4.982304 5.653655 0.000000 16 C 3.795990 3.096052 3.260036 4.194160 2.360170 17 C 4.194246 2.727761 2.721148 3.795930 2.360199 18 H 3.666946 3.348764 3.339870 4.420454 3.343832 19 H 4.420686 2.665789 2.231899 3.666942 3.343836 20 C 4.845713 4.319108 4.643649 5.350712 1.408961 21 O 5.438052 5.305456 5.698306 6.292964 2.234839 22 C 5.350731 3.896651 4.043242 4.845738 1.408964 23 O 6.292974 4.624705 4.723592 5.438105 2.234849 16 17 18 19 20 16 C 0.000000 17 C 1.408500 0.000000 18 H 1.092931 2.234829 0.000000 19 H 2.234835 1.092929 2.697889 0.000000 20 C 1.489221 2.329846 2.250530 3.348739 0.000000 21 O 2.503491 3.538380 2.931646 4.535516 1.220568 22 C 2.329818 1.489240 3.348738 2.250541 2.279240 23 O 3.538352 2.503496 4.535518 2.931650 3.407008 21 22 23 21 O 0.000000 22 C 3.407005 0.000000 23 O 4.439158 1.220568 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 0.846017 -0.698644 1.436035 2 6 0 1.303417 -1.357261 0.296902 3 6 0 1.303444 1.357239 0.296983 4 6 0 0.846036 0.698586 1.436064 5 1 0 0.348928 -1.254440 2.245587 6 1 0 0.348916 1.254338 2.245622 7 1 0 1.153353 2.444256 0.191758 8 1 0 1.153369 -2.444294 0.191697 9 6 0 2.401744 0.761466 -0.515732 10 1 0 2.352625 1.144406 -1.569674 11 1 0 3.376301 1.129497 -0.088031 12 6 0 2.401685 -0.761502 -0.515843 13 1 0 2.352432 -1.144297 -1.569830 14 1 0 3.376262 -1.129661 -0.088296 15 8 0 -2.154872 0.000058 0.218465 16 6 0 -0.277264 0.704212 -1.026186 17 6 0 -0.277299 -0.704289 -1.026184 18 1 0 0.142327 1.348890 -1.802609 19 1 0 0.142168 -1.349000 -1.802644 20 6 0 -1.466913 1.139644 -0.243298 21 8 0 -1.949369 2.219623 0.057815 22 6 0 -1.466988 -1.139596 -0.243252 23 8 0 -1.949504 -2.219535 0.057906 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577987 0.8581244 0.6509676 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6242685345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000035 0.000010 0.000095 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.515048008149E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-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 0.000000053 -0.000001682 0.000007757 2 6 0.000009077 -0.000007818 -0.000009057 3 6 0.000026851 0.000013912 0.000001987 4 6 -0.000014431 -0.000017015 -0.000005083 5 1 -0.000001572 -0.000001581 -0.000001321 6 1 -0.000006433 0.000000928 -0.000001416 7 1 0.000001021 0.000002396 0.000001447 8 1 0.000000799 0.000002323 -0.000000703 9 6 -0.000002882 0.000003489 -0.000002112 10 1 -0.000000593 0.000000635 0.000000853 11 1 0.000001131 -0.000000954 0.000000514 12 6 -0.000006762 0.000004714 0.000001774 13 1 -0.000000005 -0.000000685 0.000000419 14 1 -0.000000203 0.000000577 0.000000336 15 8 0.000001580 -0.000005961 -0.000001386 16 6 0.000001142 0.000009001 0.000009948 17 6 -0.000012867 -0.000003213 -0.000001991 18 1 0.000001640 -0.000001221 -0.000002173 19 1 -0.000000084 0.000000802 0.000000403 20 6 0.000002108 -0.000004615 0.000000884 21 8 -0.000000042 -0.000000158 -0.000001327 22 6 0.000002246 0.000003437 0.000002034 23 8 -0.000001773 0.000002690 -0.000001787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026851 RMS 0.000005863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025329 RMS 0.000002668 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 15 16 26 29 31 32 36 37 39 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 --- -0.05880 0.00102 0.00435 0.00754 0.00811 Eigenvalues --- 0.00948 0.01241 0.01458 0.01850 0.02224 Eigenvalues --- 0.02489 0.03078 0.03141 0.03264 0.03513 Eigenvalues --- 0.03555 0.03645 0.03748 0.03912 0.03981 Eigenvalues --- 0.04313 0.04484 0.04747 0.05059 0.05558 Eigenvalues --- 0.06416 0.06696 0.06885 0.07318 0.07603 Eigenvalues --- 0.08722 0.09888 0.10568 0.11033 0.11102 Eigenvalues --- 0.12317 0.14248 0.15355 0.17246 0.23937 Eigenvalues --- 0.26600 0.29378 0.30014 0.31193 0.31828 Eigenvalues --- 0.31997 0.32204 0.32283 0.32374 0.32516 Eigenvalues --- 0.33317 0.33769 0.34635 0.35324 0.37375 Eigenvalues --- 0.37766 0.41425 0.44500 0.46720 0.53381 Eigenvalues --- 0.61246 1.10552 1.11939 Eigenvectors required to have negative eigenvalues: R10 R6 D71 D67 D73 1 0.57672 0.54906 -0.13634 0.13428 0.13345 D69 D5 D79 D85 D86 1 -0.13101 -0.13058 0.12232 -0.12136 -0.12044 RFO step: Lambda0=1.144445667D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63250 0.00000 0.00000 -0.00001 -0.00001 2.63249 R2 2.64038 0.00000 0.00000 0.00002 0.00002 2.64040 R3 2.07988 0.00000 0.00000 0.00001 0.00001 2.07989 R4 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R5 2.81669 0.00000 0.00000 0.00001 0.00001 2.81670 R6 4.08618 0.00000 0.00000 0.00015 0.00015 4.08633 R7 2.63246 0.00003 0.00000 0.00004 0.00004 2.63250 R8 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R9 2.81672 -0.00001 0.00000 -0.00002 -0.00002 2.81669 R10 4.08629 0.00000 0.00000 0.00002 0.00002 4.08632 R11 2.07988 0.00001 0.00000 0.00002 0.00002 2.07990 R12 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R13 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R14 2.87799 0.00000 0.00000 -0.00001 -0.00001 2.87799 R15 2.12108 0.00000 0.00000 0.00000 0.00000 2.12109 R16 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R17 2.66255 0.00000 0.00000 0.00001 0.00001 2.66256 R18 2.66256 -0.00001 0.00000 -0.00001 -0.00001 2.66255 R19 2.66168 0.00000 0.00000 -0.00001 -0.00001 2.66167 R20 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R21 2.81422 0.00000 0.00000 0.00001 0.00001 2.81424 R22 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R23 2.81426 0.00000 0.00000 -0.00002 -0.00002 2.81423 R24 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R25 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 2.06326 0.00000 0.00000 0.00001 0.00001 2.06327 A2 2.10715 0.00000 0.00000 0.00001 0.00001 2.10716 A3 2.10015 0.00000 0.00000 -0.00002 -0.00002 2.10012 A4 2.09388 0.00000 0.00000 0.00005 0.00005 2.09393 A5 2.09306 0.00000 0.00000 -0.00003 -0.00003 2.09303 A6 1.68862 0.00000 0.00000 -0.00002 -0.00002 1.68860 A7 2.02906 0.00000 0.00000 0.00000 0.00000 2.02906 A8 1.71114 0.00000 0.00000 -0.00004 -0.00004 1.71110 A9 1.65520 0.00000 0.00000 -0.00001 -0.00001 1.65519 A10 2.09391 0.00000 0.00000 0.00001 0.00001 2.09392 A11 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A12 1.68860 0.00000 0.00000 0.00001 0.00001 1.68861 A13 2.02909 0.00000 0.00000 -0.00002 -0.00002 2.02907 A14 1.71111 0.00000 0.00000 -0.00001 -0.00001 1.71110 A15 1.65519 0.00000 0.00000 0.00003 0.00003 1.65522 A16 2.06327 0.00000 0.00000 -0.00001 -0.00001 2.06326 A17 2.10012 0.00000 0.00000 0.00000 0.00000 2.10013 A18 2.10716 0.00000 0.00000 0.00001 0.00001 2.10717 A19 1.92130 0.00000 0.00000 0.00002 0.00002 1.92131 A20 1.87545 0.00000 0.00000 0.00001 0.00001 1.87546 A21 1.98200 0.00000 0.00000 -0.00001 -0.00001 1.98199 A22 1.85772 0.00000 0.00000 -0.00001 -0.00001 1.85771 A23 1.91888 0.00000 0.00000 0.00002 0.00002 1.91890 A24 1.90379 0.00000 0.00000 -0.00002 -0.00002 1.90377 A25 1.98197 0.00000 0.00000 0.00003 0.00003 1.98200 A26 1.92131 0.00000 0.00000 -0.00001 -0.00001 1.92130 A27 1.87547 0.00000 0.00000 -0.00001 -0.00001 1.87546 A28 1.91889 0.00000 0.00000 0.00001 0.00001 1.91890 A29 1.90378 0.00000 0.00000 -0.00001 -0.00001 1.90377 A30 1.85771 0.00000 0.00000 -0.00001 -0.00001 1.85770 A31 1.88434 0.00000 0.00000 -0.00001 -0.00001 1.88434 A32 1.87760 0.00000 0.00000 -0.00003 -0.00003 1.87757 A33 1.54672 0.00000 0.00000 0.00001 0.00001 1.54673 A34 1.74566 0.00000 0.00000 0.00006 0.00006 1.74572 A35 2.20170 0.00000 0.00000 0.00000 0.00000 2.20170 A36 1.86750 0.00000 0.00000 -0.00003 -0.00003 1.86747 A37 2.10328 0.00000 0.00000 0.00001 0.00001 2.10329 A38 1.87755 0.00000 0.00000 0.00003 0.00003 1.87758 A39 1.54680 0.00000 0.00000 -0.00009 -0.00009 1.54671 A40 1.74572 0.00000 0.00000 0.00002 0.00002 1.74574 A41 2.20171 0.00000 0.00000 -0.00001 -0.00001 2.20170 A42 1.86745 0.00000 0.00000 0.00003 0.00003 1.86748 A43 2.10328 0.00000 0.00000 0.00001 0.00001 2.10328 A44 1.90271 0.00000 0.00000 0.00001 0.00001 1.90272 A45 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A46 2.35204 0.00000 0.00000 0.00000 0.00000 2.35203 A47 1.90273 0.00000 0.00000 0.00000 0.00000 1.90272 A48 2.02841 0.00000 0.00000 -0.00002 -0.00002 2.02839 A49 2.35201 0.00000 0.00000 0.00002 0.00002 2.35204 D1 -2.95365 0.00000 0.00000 0.00008 0.00008 -2.95357 D2 0.58775 0.00000 0.00000 0.00001 0.00001 0.58776 D3 -1.14990 0.00000 0.00000 0.00004 0.00004 -1.14986 D4 0.01841 0.00000 0.00000 0.00005 0.00005 0.01846 D5 -2.72337 0.00000 0.00000 -0.00002 -0.00002 -2.72339 D6 1.82217 0.00000 0.00000 0.00000 0.00000 1.82217 D7 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D8 2.97272 0.00000 0.00000 0.00001 0.00001 2.97273 D9 -2.97277 0.00000 0.00000 0.00002 0.00002 -2.97275 D10 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D11 -0.56212 0.00000 0.00000 -0.00002 -0.00002 -0.56214 D12 -2.72204 0.00000 0.00000 -0.00005 -0.00005 -2.72209 D13 1.54493 0.00000 0.00000 -0.00003 -0.00003 1.54490 D14 2.96494 0.00000 0.00000 -0.00011 -0.00011 2.96483 D15 0.80502 0.00000 0.00000 -0.00013 -0.00013 0.80489 D16 -1.21119 0.00000 0.00000 -0.00011 -0.00011 -1.21130 D17 1.19456 0.00000 0.00000 -0.00006 -0.00006 1.19450 D18 -0.96536 0.00000 0.00000 -0.00008 -0.00008 -0.96544 D19 -2.98157 0.00000 0.00000 -0.00006 -0.00006 -2.98164 D20 1.00406 0.00000 0.00000 0.00000 0.00000 1.00406 D21 -3.05057 0.00000 0.00000 -0.00004 -0.00004 -3.05061 D22 -0.94291 0.00000 0.00000 -0.00005 -0.00005 -0.94296 D23 3.12729 0.00000 0.00000 0.00003 0.00003 3.12732 D24 -0.92735 0.00000 0.00000 0.00000 0.00000 -0.92735 D25 1.18031 0.00000 0.00000 -0.00001 -0.00001 1.18030 D26 -1.10674 0.00000 0.00000 0.00003 0.00003 -1.10670 D27 1.12182 0.00000 0.00000 -0.00001 -0.00001 1.12181 D28 -3.05371 0.00000 0.00000 -0.00002 -0.00002 -3.05373 D29 2.95355 0.00000 0.00000 0.00004 0.00004 2.95359 D30 -0.01846 0.00000 0.00000 0.00002 0.00002 -0.01844 D31 -0.58779 0.00000 0.00000 0.00000 0.00000 -0.58779 D32 2.72338 0.00000 0.00000 -0.00002 -0.00002 2.72336 D33 1.14983 0.00000 0.00000 0.00005 0.00005 1.14987 D34 -1.82219 0.00000 0.00000 0.00003 0.00003 -1.82216 D35 2.72220 0.00000 0.00000 0.00002 0.00002 2.72221 D36 -1.54479 0.00000 0.00000 0.00002 0.00002 -1.54477 D37 0.56228 0.00000 0.00000 -0.00001 -0.00001 0.56226 D38 -0.80480 0.00000 0.00000 -0.00001 -0.00001 -0.80481 D39 1.21140 0.00000 0.00000 -0.00001 -0.00001 1.21139 D40 -2.96472 0.00000 0.00000 -0.00004 -0.00004 -2.96476 D41 0.96555 0.00000 0.00000 -0.00002 -0.00002 0.96554 D42 2.98175 0.00000 0.00000 -0.00002 -0.00002 2.98174 D43 -1.19437 0.00000 0.00000 -0.00004 -0.00004 -1.19441 D44 -1.00398 0.00000 0.00000 -0.00001 -0.00001 -1.00399 D45 3.05068 0.00000 0.00000 -0.00001 -0.00001 3.05068 D46 0.94304 0.00000 0.00000 -0.00002 -0.00002 0.94301 D47 -3.12723 0.00000 0.00000 -0.00002 -0.00002 -3.12725 D48 0.92743 0.00000 0.00000 -0.00002 -0.00002 0.92742 D49 -1.18021 0.00000 0.00000 -0.00003 -0.00003 -1.18025 D50 1.10676 0.00000 0.00000 0.00000 0.00000 1.10677 D51 -1.12175 0.00000 0.00000 0.00000 0.00000 -1.12175 D52 3.05378 0.00000 0.00000 -0.00001 -0.00001 3.05377 D53 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00008 D54 2.16113 0.00000 0.00000 0.00004 0.00004 2.16117 D55 -2.09114 0.00000 0.00000 0.00003 0.00003 -2.09111 D56 -2.16133 0.00000 0.00000 -0.00001 -0.00001 -2.16134 D57 -0.00010 0.00000 0.00000 0.00001 0.00001 -0.00009 D58 2.03081 0.00000 0.00000 0.00000 0.00000 2.03081 D59 2.09093 0.00000 0.00000 0.00001 0.00001 2.09094 D60 -2.03102 0.00000 0.00000 0.00003 0.00003 -2.03099 D61 -0.00011 0.00000 0.00000 0.00001 0.00001 -0.00009 D62 -0.00921 0.00000 0.00000 0.00000 0.00000 -0.00921 D63 3.12437 0.00000 0.00000 -0.00003 -0.00003 3.12433 D64 0.00920 0.00000 0.00000 0.00001 0.00001 0.00921 D65 -3.12437 0.00000 0.00000 0.00003 0.00003 -3.12434 D66 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D67 -1.77242 0.00000 0.00000 0.00010 0.00010 -1.77231 D68 1.86259 0.00000 0.00000 0.00005 0.00005 1.86265 D69 1.77226 0.00000 0.00000 -0.00001 -0.00001 1.77225 D70 -0.00011 0.00000 0.00000 0.00009 0.00009 -0.00002 D71 -2.64829 0.00000 0.00000 0.00004 0.00004 -2.64825 D72 -1.86266 0.00000 0.00000 -0.00003 -0.00003 -1.86269 D73 2.64816 0.00000 0.00000 0.00006 0.00006 2.64822 D74 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D75 -1.94921 0.00000 0.00000 0.00002 0.00002 -1.94920 D76 1.20251 0.00000 0.00000 0.00005 0.00005 1.20256 D77 0.00568 0.00000 0.00000 -0.00001 -0.00001 0.00567 D78 -3.12579 0.00000 0.00000 0.00003 0.00003 -3.12576 D79 2.68738 0.00000 0.00000 -0.00003 -0.00003 2.68735 D80 -0.44408 0.00000 0.00000 0.00000 0.00000 -0.44408 D81 1.94919 0.00000 0.00000 0.00004 0.00004 1.94923 D82 -1.20254 0.00000 0.00000 0.00001 0.00001 -1.20253 D83 -0.00564 0.00000 0.00000 -0.00001 -0.00001 -0.00566 D84 3.12581 0.00000 0.00000 -0.00004 -0.00004 3.12577 D85 -2.68727 0.00000 0.00000 -0.00006 -0.00006 -2.68733 D86 0.44419 0.00000 0.00000 -0.00008 -0.00008 0.44410 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000206 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-2.035250D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3972 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1024 -DE/DX = 0.0 ! ! R5 R(2,12) 1.4905 -DE/DX = 0.0 ! ! R6 R(2,17) 2.1623 -DE/DX = 0.0 ! ! R7 R(3,4) 1.393 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1024 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4905 -DE/DX = 0.0 ! ! R10 R(3,16) 2.1624 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1006 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1224 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1261 -DE/DX = 0.0 ! ! R14 R(9,12) 1.523 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1224 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1261 -DE/DX = 0.0 ! ! R17 R(15,20) 1.409 -DE/DX = 0.0 ! ! R18 R(15,22) 1.409 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4085 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0929 -DE/DX = 0.0 ! ! R21 R(16,20) 1.4892 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0929 -DE/DX = 0.0 ! ! R23 R(17,22) 1.4892 -DE/DX = 0.0 ! ! R24 R(20,21) 1.2206 -DE/DX = 0.0 ! ! R25 R(22,23) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.216 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7311 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3295 -DE/DX = 0.0 ! ! A4 A(1,2,8) 119.9704 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.9235 -DE/DX = 0.0 ! ! A6 A(1,2,17) 96.7509 -DE/DX = 0.0 ! ! A7 A(8,2,12) 116.2565 -DE/DX = 0.0 ! ! A8 A(8,2,17) 98.0408 -DE/DX = 0.0 ! ! A9 A(12,2,17) 94.8359 -DE/DX = 0.0 ! ! A10 A(4,3,7) 119.9723 -DE/DX = 0.0 ! ! A11 A(4,3,9) 119.9211 -DE/DX = 0.0 ! ! A12 A(4,3,16) 96.7499 -DE/DX = 0.0 ! ! A13 A(7,3,9) 116.2582 -DE/DX = 0.0 ! ! A14 A(7,3,16) 98.0393 -DE/DX = 0.0 ! ! A15 A(9,3,16) 94.8352 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.2166 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.3281 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.7314 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.0821 -DE/DX = 0.0 ! ! A20 A(3,9,11) 107.4553 -DE/DX = 0.0 ! ! A21 A(3,9,12) 113.5603 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.4393 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.944 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.0792 -DE/DX = 0.0 ! ! A25 A(2,12,9) 113.5585 -DE/DX = 0.0 ! ! A26 A(2,12,13) 110.0828 -DE/DX = 0.0 ! ! A27 A(2,12,14) 107.4567 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.9446 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.0787 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.439 -DE/DX = 0.0 ! ! A31 A(20,15,22) 107.9648 -DE/DX = 0.0 ! ! A32 A(3,16,17) 107.5786 -DE/DX = 0.0 ! ! A33 A(3,16,18) 88.6203 -DE/DX = 0.0 ! ! A34 A(3,16,20) 100.0191 -DE/DX = 0.0 ! ! A35 A(17,16,18) 126.1479 -DE/DX = 0.0 ! ! A36 A(17,16,20) 106.9998 -DE/DX = 0.0 ! ! A37 A(18,16,20) 120.5093 -DE/DX = 0.0 ! ! A38 A(2,17,16) 107.5754 -DE/DX = 0.0 ! ! A39 A(2,17,19) 88.6249 -DE/DX = 0.0 ! ! A40 A(2,17,22) 100.0225 -DE/DX = 0.0 ! ! A41 A(16,17,19) 126.1487 -DE/DX = 0.0 ! ! A42 A(16,17,22) 106.997 -DE/DX = 0.0 ! ! A43 A(19,17,22) 120.5088 -DE/DX = 0.0 ! ! A44 A(15,20,16) 109.0174 -DE/DX = 0.0 ! ! A45 A(15,20,21) 116.2187 -DE/DX = 0.0 ! ! A46 A(16,20,21) 134.7617 -DE/DX = 0.0 ! ! A47 A(15,22,17) 109.0181 -DE/DX = 0.0 ! ! A48 A(15,22,23) 116.2192 -DE/DX = 0.0 ! ! A49 A(17,22,23) 134.7604 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -169.2318 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 33.6758 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) -65.8842 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 1.055 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -156.0374 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 104.4026 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 170.3244 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -170.3273 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0029 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -32.2071 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) -155.9614 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) 88.5181 -DE/DX = 0.0 ! ! D14 D(8,2,12,9) 169.8785 -DE/DX = 0.0 ! ! D15 D(8,2,12,13) 46.1242 -DE/DX = 0.0 ! ! D16 D(8,2,12,14) -69.3963 -DE/DX = 0.0 ! ! D17 D(17,2,12,9) 68.4432 -DE/DX = 0.0 ! ! D18 D(17,2,12,13) -55.3112 -DE/DX = 0.0 ! ! D19 D(17,2,12,14) -170.8317 -DE/DX = 0.0 ! ! D20 D(1,2,17,16) 57.5284 -DE/DX = 0.0 ! ! D21 D(1,2,17,19) -174.7851 -DE/DX = 0.0 ! ! D22 D(1,2,17,22) -54.025 -DE/DX = 0.0 ! ! D23 D(8,2,17,16) 179.1803 -DE/DX = 0.0 ! ! D24 D(8,2,17,19) -53.1331 -DE/DX = 0.0 ! ! D25 D(8,2,17,22) 67.627 -DE/DX = 0.0 ! ! D26 D(12,2,17,16) -63.4113 -DE/DX = 0.0 ! ! D27 D(12,2,17,19) 64.2753 -DE/DX = 0.0 ! ! D28 D(12,2,17,22) -174.9646 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 169.2259 -DE/DX = 0.0 ! ! D30 D(7,3,4,6) -1.0579 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) -33.6779 -DE/DX = 0.0 ! ! D32 D(9,3,4,6) 156.0383 -DE/DX = 0.0 ! ! D33 D(16,3,4,1) 65.8801 -DE/DX = 0.0 ! ! D34 D(16,3,4,6) -104.4036 -DE/DX = 0.0 ! ! D35 D(4,3,9,10) 155.9703 -DE/DX = 0.0 ! ! D36 D(4,3,9,11) -88.5099 -DE/DX = 0.0 ! ! D37 D(4,3,9,12) 32.216 -DE/DX = 0.0 ! ! D38 D(7,3,9,10) -46.1115 -DE/DX = 0.0 ! ! D39 D(7,3,9,11) 69.4083 -DE/DX = 0.0 ! ! D40 D(7,3,9,12) -169.8658 -DE/DX = 0.0 ! ! D41 D(16,3,9,10) 55.3221 -DE/DX = 0.0 ! ! D42 D(16,3,9,11) 170.8419 -DE/DX = 0.0 ! ! D43 D(16,3,9,12) -68.4322 -DE/DX = 0.0 ! ! D44 D(4,3,16,17) -57.524 -DE/DX = 0.0 ! ! D45 D(4,3,16,18) 174.7914 -DE/DX = 0.0 ! ! D46 D(4,3,16,20) 54.032 -DE/DX = 0.0 ! ! D47 D(7,3,16,17) -179.1773 -DE/DX = 0.0 ! ! D48 D(7,3,16,18) 53.1381 -DE/DX = 0.0 ! ! D49 D(7,3,16,20) -67.6213 -DE/DX = 0.0 ! ! D50 D(9,3,16,17) 63.4129 -DE/DX = 0.0 ! ! D51 D(9,3,16,18) -64.2717 -DE/DX = 0.0 ! ! D52 D(9,3,16,20) 174.9689 -DE/DX = 0.0 ! ! D53 D(3,9,12,2) -0.0058 -DE/DX = 0.0 ! ! D54 D(3,9,12,13) 123.8238 -DE/DX = 0.0 ! ! D55 D(3,9,12,14) -119.8134 -DE/DX = 0.0 ! ! D56 D(10,9,12,2) -123.8353 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -0.0057 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 116.3571 -DE/DX = 0.0 ! ! D59 D(11,9,12,2) 119.8016 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -116.3689 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -0.0061 -DE/DX = 0.0 ! ! D62 D(22,15,20,16) -0.5278 -DE/DX = 0.0 ! ! D63 D(22,15,20,21) 179.0129 -DE/DX = 0.0 ! ! D64 D(20,15,22,17) 0.5271 -DE/DX = 0.0 ! ! D65 D(20,15,22,23) -179.0133 -DE/DX = 0.0 ! ! D66 D(3,16,17,2) -0.0025 -DE/DX = 0.0 ! ! D67 D(3,16,17,19) -101.552 -DE/DX = 0.0 ! ! D68 D(3,16,17,22) 106.7188 -DE/DX = 0.0 ! ! D69 D(18,16,17,2) 101.543 -DE/DX = 0.0 ! ! D70 D(18,16,17,19) -0.0065 -DE/DX = 0.0 ! ! D71 D(18,16,17,22) -151.7357 -DE/DX = 0.0 ! ! D72 D(20,16,17,2) -106.7224 -DE/DX = 0.0 ! ! D73 D(20,16,17,19) 151.7281 -DE/DX = 0.0 ! ! D74 D(20,16,17,22) -0.0011 -DE/DX = 0.0 ! ! D75 D(3,16,20,15) -111.6816 -DE/DX = 0.0 ! ! D76 D(3,16,20,21) 68.8987 -DE/DX = 0.0 ! ! D77 D(17,16,20,15) 0.3252 -DE/DX = 0.0 ! ! D78 D(17,16,20,21) -179.0945 -DE/DX = 0.0 ! ! D79 D(18,16,20,15) 153.9756 -DE/DX = 0.0 ! ! D80 D(18,16,20,21) -25.4441 -DE/DX = 0.0 ! ! D81 D(2,17,22,15) 111.6805 -DE/DX = 0.0 ! ! D82 D(2,17,22,23) -68.9002 -DE/DX = 0.0 ! ! D83 D(16,17,22,15) -0.3234 -DE/DX = 0.0 ! ! D84 D(16,17,22,23) 179.0959 -DE/DX = 0.0 ! ! D85 D(19,17,22,15) -153.9692 -DE/DX = 0.0 ! ! D86 D(19,17,22,23) 25.4501 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.167194 -2.440241 0.038919 2 6 0 -0.814012 -2.595326 0.331257 3 6 0 -1.823331 -0.077777 0.222927 4 6 0 -2.686706 -1.144382 -0.016839 5 1 0 -2.771616 -3.296296 -0.297570 6 1 0 -3.704410 -0.969532 -0.397733 7 1 0 -2.151290 0.953821 0.014469 8 1 0 -0.333675 -3.580063 0.209640 9 6 0 -0.706004 -0.230280 1.197626 10 1 0 0.112743 0.500726 0.962821 11 1 0 -1.102911 0.051143 2.213207 12 6 0 -0.139673 -1.642730 1.258352 13 1 0 0.963797 -1.621904 1.053977 14 1 0 -0.262720 -2.044031 2.303317 15 8 0 -1.717443 -1.643655 -3.145288 16 6 0 -0.580697 -0.358945 -1.524261 17 6 0 -0.057024 -1.665269 -1.468063 18 1 0 -0.050294 0.560062 -1.262350 19 1 0 0.952789 -1.942110 -1.154806 20 6 0 -1.623455 -0.353241 -2.587465 21 8 0 -2.367176 0.492843 -3.057367 22 6 0 -0.776088 -2.467156 -2.496537 23 8 0 -0.716804 -3.624320 -2.880261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393060 0.000000 3 C 2.394439 2.714500 0.000000 4 C 1.397230 2.394451 1.393037 0.000000 5 H 1.100627 2.172325 3.395442 2.171809 0.000000 6 H 2.171792 3.395443 2.172304 1.100624 2.508778 7 H 3.394187 3.805931 1.102364 2.165665 4.306468 8 H 2.165672 1.102371 3.805951 3.394200 2.506260 9 C 2.891644 2.521052 1.490542 2.496736 3.987834 10 H 3.834187 3.292914 2.151857 3.391611 4.932087 11 H 3.473790 3.260213 2.120575 2.985095 4.504877 12 C 2.496774 1.490529 2.521088 2.891685 3.475959 13 H 3.391625 2.151854 3.292879 3.834169 4.310867 14 H 2.985214 2.120582 3.260320 3.473932 3.824570 15 O 3.313005 3.715943 3.715920 3.312996 3.457167 16 C 3.048327 2.915267 2.162374 2.706383 3.864315 17 C 2.706362 2.162312 2.915376 3.048378 3.376287 18 H 3.895688 3.616535 2.399281 3.377440 4.817457 19 H 3.377486 2.399304 3.616729 3.895801 4.054610 20 C 3.398399 3.768432 2.830925 2.892149 3.901726 21 O 4.269656 4.840649 3.373678 3.468056 4.705064 22 C 2.892134 2.830952 3.768466 3.398396 3.083028 23 O 3.468038 3.373741 4.840676 4.269637 3.316647 6 7 8 9 10 6 H 0.000000 7 H 2.506268 0.000000 8 H 4.306464 4.888550 0.000000 9 C 3.475932 2.211517 3.512235 0.000000 10 H 4.310849 2.496099 4.173657 1.122430 0.000000 11 H 3.824471 2.597763 4.218016 1.126116 1.800945 12 C 3.987876 3.512253 2.211491 1.522968 2.178406 13 H 4.932059 4.173572 2.496141 2.178414 2.288703 14 H 4.505047 4.218132 2.597674 2.169965 2.900637 15 O 3.457100 4.113292 4.113397 4.677771 4.982420 16 C 3.376310 2.560822 3.666474 2.727806 2.721299 17 C 3.864334 3.666536 2.560793 3.096170 3.260300 18 H 4.054601 2.489880 4.403146 2.665723 2.231925 19 H 4.817527 4.403286 2.489898 3.349013 3.340280 20 C 3.083037 2.959236 4.460909 3.896633 4.043287 21 O 3.316683 3.113725 5.603305 4.624647 4.723554 22 C 3.901656 4.460876 2.959339 4.319186 4.643867 23 O 4.704958 5.603266 3.113878 5.305543 5.698547 11 12 13 14 15 11 H 0.000000 12 C 2.169972 0.000000 13 H 2.900720 1.122430 0.000000 14 H 2.259158 1.126116 1.800940 0.000000 15 O 5.653623 4.677756 4.982304 5.653655 0.000000 16 C 3.795990 3.096052 3.260036 4.194160 2.360170 17 C 4.194246 2.727761 2.721148 3.795930 2.360199 18 H 3.666946 3.348764 3.339870 4.420454 3.343832 19 H 4.420686 2.665789 2.231899 3.666942 3.343836 20 C 4.845713 4.319108 4.643649 5.350712 1.408961 21 O 5.438052 5.305456 5.698306 6.292964 2.234839 22 C 5.350731 3.896651 4.043242 4.845738 1.408964 23 O 6.292974 4.624705 4.723592 5.438105 2.234849 16 17 18 19 20 16 C 0.000000 17 C 1.408500 0.000000 18 H 1.092931 2.234829 0.000000 19 H 2.234835 1.092929 2.697889 0.000000 20 C 1.489221 2.329846 2.250530 3.348739 0.000000 21 O 2.503491 3.538380 2.931646 4.535516 1.220568 22 C 2.329818 1.489240 3.348738 2.250541 2.279240 23 O 3.538352 2.503496 4.535518 2.931650 3.407008 21 22 23 21 O 0.000000 22 C 3.407005 0.000000 23 O 4.439158 1.220568 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 0.846017 -0.698644 1.436035 2 6 0 1.303417 -1.357261 0.296902 3 6 0 1.303444 1.357239 0.296983 4 6 0 0.846036 0.698586 1.436064 5 1 0 0.348928 -1.254440 2.245587 6 1 0 0.348916 1.254338 2.245622 7 1 0 1.153353 2.444256 0.191758 8 1 0 1.153369 -2.444294 0.191697 9 6 0 2.401744 0.761466 -0.515732 10 1 0 2.352625 1.144406 -1.569674 11 1 0 3.376301 1.129497 -0.088031 12 6 0 2.401685 -0.761502 -0.515843 13 1 0 2.352432 -1.144297 -1.569830 14 1 0 3.376262 -1.129661 -0.088296 15 8 0 -2.154872 0.000058 0.218465 16 6 0 -0.277264 0.704212 -1.026186 17 6 0 -0.277299 -0.704289 -1.026184 18 1 0 0.142327 1.348890 -1.802609 19 1 0 0.142168 -1.349000 -1.802644 20 6 0 -1.466913 1.139644 -0.243298 21 8 0 -1.949369 2.219623 0.057815 22 6 0 -1.466988 -1.139596 -0.243252 23 8 0 -1.949504 -2.219535 0.057906 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577987 0.8581244 0.6509676 ********************************************************************** 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 -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22985 Alpha occ. eigenvalues -- -1.19321 -1.18303 -0.96999 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81048 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34506 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150352 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083413 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083402 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150362 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847283 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847286 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 0.861274 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861281 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140042 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909896 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900622 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140036 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909895 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900622 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.258666 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206922 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206880 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826735 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.826732 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678877 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265270 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.678886 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265266 Mulliken charges: 1 1 C -0.150352 2 C -0.083413 3 C -0.083402 4 C -0.150362 5 H 0.152717 6 H 0.152714 7 H 0.138726 8 H 0.138719 9 C -0.140042 10 H 0.090104 11 H 0.099378 12 C -0.140036 13 H 0.090105 14 H 0.099378 15 O -0.258666 16 C -0.206922 17 C -0.206880 18 H 0.173265 19 H 0.173268 20 C 0.321123 21 O -0.265270 22 C 0.321114 23 O -0.265266 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002366 2 C 0.055306 3 C 0.055324 4 C 0.002352 9 C 0.049440 12 C 0.049447 15 O -0.258666 16 C -0.033657 17 C -0.033612 20 C 0.321123 21 O -0.265270 22 C 0.321114 23 O -0.265266 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8572 Y= -0.0003 Z= -1.9277 Tot= 6.1662 N-N= 4.686242685345D+02 E-N=-8.394518711682D+02 KE=-4.711711624883D+01 1|1| IMPERIAL COLLEGE-CHWS-149|FTS|RAM1|ZDO|C10H10O3|KWL11|18-Mar-2014 |0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||Title Card R equired||0,1|C,-2.1671943411,-2.4402406338,0.03891922|C,-0.8140117007, -2.5953256777,0.3312574791|C,-1.8233305682,-0.0777768051,0.2229272346| C,-2.6867064664,-1.1443816391,-0.0168386145|H,-2.7716155716,-3.2962959 673,-0.2975695221|H,-3.7044099147,-0.9695321113,-0.397732782|H,-2.1512 901058,0.9538207394,0.0144691628|H,-0.3336746215,-3.5800629717,0.20964 03965|C,-0.7060038276,-0.2302798903,1.1976260734|H,0.112742551,0.50072 61568,0.9628209014|H,-1.1029106002,0.0511427606,2.2132065063|C,-0.1396 731383,-1.6427295703,1.2583516982|H,0.9637967722,-1.6219043534,1.05397 7309|H,-0.2627200748,-2.0440313077,2.303317131|O,-1.7174431278,-1.6436 550673,-3.1452880076|C,-0.5806965469,-0.3589448367,-1.524260614|C,-0.0 570240075,-1.6652686938,-1.468063452|H,-0.0502935423,0.560062205,-1.26 23502411|H,0.9527892863,-1.9421099368,-1.1548055575|C,-1.623454719,-0. 3532406743,-2.5874647245|O,-2.3671761325,0.4928430491,-3.0573666179|C, -0.7760884636,-2.4671561437,-2.4965369009|O,-0.7168042992,-3.624320120 6,-2.8802609082||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0515048|RMSD =4.095e-009|RMSF=5.863e-006|Dipole=1.0101987,0.4973578,2.1488488|PG=C0 1 [X(C10H10O3)]||@ "MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE Job cpu time: 0 days 0 hours 1 minutes 50.0 seconds. File lengths (MBytes): RWF= 79 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 18 21:21:01 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=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Physicial computational\3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1671943411,-2.4402406338,0.03891922 C,0,-0.8140117007,-2.5953256777,0.3312574791 C,0,-1.8233305682,-0.0777768051,0.2229272346 C,0,-2.6867064664,-1.1443816391,-0.0168386145 H,0,-2.7716155716,-3.2962959673,-0.2975695221 H,0,-3.7044099147,-0.9695321113,-0.397732782 H,0,-2.1512901058,0.9538207394,0.0144691628 H,0,-0.3336746215,-3.5800629717,0.2096403965 C,0,-0.7060038276,-0.2302798903,1.1976260734 H,0,0.112742551,0.5007261568,0.9628209014 H,0,-1.1029106002,0.0511427606,2.2132065063 C,0,-0.1396731383,-1.6427295703,1.2583516982 H,0,0.9637967722,-1.6219043534,1.053977309 H,0,-0.2627200748,-2.0440313077,2.303317131 O,0,-1.7174431278,-1.6436550673,-3.1452880076 C,0,-0.5806965469,-0.3589448367,-1.524260614 C,0,-0.0570240075,-1.6652686938,-1.468063452 H,0,-0.0502935423,0.560062205,-1.2623502411 H,0,0.9527892863,-1.9421099368,-1.1548055575 C,0,-1.623454719,-0.3532406743,-2.5874647245 O,0,-2.3671761325,0.4928430491,-3.0573666179 C,0,-0.7760884636,-2.4671561437,-2.4965369009 O,0,-0.7168042992,-3.6243201206,-2.8802609082 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3972 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.1024 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.4905 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.1623 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.393 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1024 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.4905 calculate D2E/DX2 analytically ! ! R10 R(3,16) 2.1624 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1006 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1224 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1261 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.523 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1224 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1261 calculate D2E/DX2 analytically ! ! R17 R(15,20) 1.409 calculate D2E/DX2 analytically ! ! R18 R(15,22) 1.409 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4085 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.0929 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.4892 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.0929 calculate D2E/DX2 analytically ! ! R23 R(17,22) 1.4892 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.2206 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.216 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7311 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.3295 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 119.9704 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.9235 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 96.7509 calculate D2E/DX2 analytically ! ! A7 A(8,2,12) 116.2565 calculate D2E/DX2 analytically ! ! A8 A(8,2,17) 98.0408 calculate D2E/DX2 analytically ! ! A9 A(12,2,17) 94.8359 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 119.9723 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 119.9211 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 96.7499 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 116.2582 calculate D2E/DX2 analytically ! ! A14 A(7,3,16) 98.0393 calculate D2E/DX2 analytically ! ! A15 A(9,3,16) 94.8352 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.2166 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.3281 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.7314 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 110.0821 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 107.4553 calculate D2E/DX2 analytically ! ! A21 A(3,9,12) 113.5603 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.4393 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.944 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.0792 calculate D2E/DX2 analytically ! ! A25 A(2,12,9) 113.5585 calculate D2E/DX2 analytically ! ! A26 A(2,12,13) 110.0828 calculate D2E/DX2 analytically ! ! A27 A(2,12,14) 107.4567 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.9446 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 109.0787 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.439 calculate D2E/DX2 analytically ! ! A31 A(20,15,22) 107.9648 calculate D2E/DX2 analytically ! ! A32 A(3,16,17) 107.5786 calculate D2E/DX2 analytically ! ! A33 A(3,16,18) 88.6203 calculate D2E/DX2 analytically ! ! A34 A(3,16,20) 100.0191 calculate D2E/DX2 analytically ! ! A35 A(17,16,18) 126.1479 calculate D2E/DX2 analytically ! ! A36 A(17,16,20) 106.9998 calculate D2E/DX2 analytically ! ! A37 A(18,16,20) 120.5093 calculate D2E/DX2 analytically ! ! A38 A(2,17,16) 107.5754 calculate D2E/DX2 analytically ! ! A39 A(2,17,19) 88.6249 calculate D2E/DX2 analytically ! ! A40 A(2,17,22) 100.0225 calculate D2E/DX2 analytically ! ! A41 A(16,17,19) 126.1487 calculate D2E/DX2 analytically ! ! A42 A(16,17,22) 106.997 calculate D2E/DX2 analytically ! ! A43 A(19,17,22) 120.5088 calculate D2E/DX2 analytically ! ! A44 A(15,20,16) 109.0174 calculate D2E/DX2 analytically ! ! A45 A(15,20,21) 116.2187 calculate D2E/DX2 analytically ! ! A46 A(16,20,21) 134.7617 calculate D2E/DX2 analytically ! ! A47 A(15,22,17) 109.0181 calculate D2E/DX2 analytically ! ! A48 A(15,22,23) 116.2192 calculate D2E/DX2 analytically ! ! A49 A(17,22,23) 134.7604 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -169.2318 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 33.6758 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) -65.8842 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 1.055 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -156.0374 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 104.4026 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 170.3244 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.3273 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0029 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,9) -32.2071 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) -155.9614 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) 88.5181 calculate D2E/DX2 analytically ! ! D14 D(8,2,12,9) 169.8785 calculate D2E/DX2 analytically ! ! D15 D(8,2,12,13) 46.1242 calculate D2E/DX2 analytically ! ! D16 D(8,2,12,14) -69.3963 calculate D2E/DX2 analytically ! ! D17 D(17,2,12,9) 68.4432 calculate D2E/DX2 analytically ! ! D18 D(17,2,12,13) -55.3112 calculate D2E/DX2 analytically ! ! D19 D(17,2,12,14) -170.8317 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,16) 57.5284 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,19) -174.7851 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,22) -54.025 calculate D2E/DX2 analytically ! ! D23 D(8,2,17,16) 179.1803 calculate D2E/DX2 analytically ! ! D24 D(8,2,17,19) -53.1331 calculate D2E/DX2 analytically ! ! D25 D(8,2,17,22) 67.627 calculate D2E/DX2 analytically ! ! D26 D(12,2,17,16) -63.4113 calculate D2E/DX2 analytically ! ! D27 D(12,2,17,19) 64.2753 calculate D2E/DX2 analytically ! ! D28 D(12,2,17,22) -174.9646 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 169.2259 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,6) -1.0579 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) -33.6779 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,6) 156.0383 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,1) 65.8801 calculate D2E/DX2 analytically ! ! D34 D(16,3,4,6) -104.4036 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,10) 155.9703 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,11) -88.5099 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,12) 32.216 calculate D2E/DX2 analytically ! ! D38 D(7,3,9,10) -46.1115 calculate D2E/DX2 analytically ! ! D39 D(7,3,9,11) 69.4083 calculate D2E/DX2 analytically ! ! D40 D(7,3,9,12) -169.8658 calculate D2E/DX2 analytically ! ! D41 D(16,3,9,10) 55.3221 calculate D2E/DX2 analytically ! ! D42 D(16,3,9,11) 170.8419 calculate D2E/DX2 analytically ! ! D43 D(16,3,9,12) -68.4322 calculate D2E/DX2 analytically ! ! D44 D(4,3,16,17) -57.524 calculate D2E/DX2 analytically ! ! D45 D(4,3,16,18) 174.7914 calculate D2E/DX2 analytically ! ! D46 D(4,3,16,20) 54.032 calculate D2E/DX2 analytically ! ! D47 D(7,3,16,17) -179.1773 calculate D2E/DX2 analytically ! ! D48 D(7,3,16,18) 53.1381 calculate D2E/DX2 analytically ! ! D49 D(7,3,16,20) -67.6213 calculate D2E/DX2 analytically ! ! D50 D(9,3,16,17) 63.4129 calculate D2E/DX2 analytically ! ! D51 D(9,3,16,18) -64.2717 calculate D2E/DX2 analytically ! ! D52 D(9,3,16,20) 174.9689 calculate D2E/DX2 analytically ! ! D53 D(3,9,12,2) -0.0058 calculate D2E/DX2 analytically ! ! D54 D(3,9,12,13) 123.8238 calculate D2E/DX2 analytically ! ! D55 D(3,9,12,14) -119.8134 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,2) -123.8353 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) -0.0057 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 116.3571 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,2) 119.8016 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -116.3689 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -0.0061 calculate D2E/DX2 analytically ! ! D62 D(22,15,20,16) -0.5278 calculate D2E/DX2 analytically ! ! D63 D(22,15,20,21) 179.0129 calculate D2E/DX2 analytically ! ! D64 D(20,15,22,17) 0.5271 calculate D2E/DX2 analytically ! ! D65 D(20,15,22,23) -179.0133 calculate D2E/DX2 analytically ! ! D66 D(3,16,17,2) -0.0025 calculate D2E/DX2 analytically ! ! D67 D(3,16,17,19) -101.552 calculate D2E/DX2 analytically ! ! D68 D(3,16,17,22) 106.7188 calculate D2E/DX2 analytically ! ! D69 D(18,16,17,2) 101.543 calculate D2E/DX2 analytically ! ! D70 D(18,16,17,19) -0.0065 calculate D2E/DX2 analytically ! ! D71 D(18,16,17,22) -151.7357 calculate D2E/DX2 analytically ! ! D72 D(20,16,17,2) -106.7224 calculate D2E/DX2 analytically ! ! D73 D(20,16,17,19) 151.7281 calculate D2E/DX2 analytically ! ! D74 D(20,16,17,22) -0.0011 calculate D2E/DX2 analytically ! ! D75 D(3,16,20,15) -111.6816 calculate D2E/DX2 analytically ! ! D76 D(3,16,20,21) 68.8987 calculate D2E/DX2 analytically ! ! D77 D(17,16,20,15) 0.3252 calculate D2E/DX2 analytically ! ! D78 D(17,16,20,21) -179.0945 calculate D2E/DX2 analytically ! ! D79 D(18,16,20,15) 153.9756 calculate D2E/DX2 analytically ! ! D80 D(18,16,20,21) -25.4441 calculate D2E/DX2 analytically ! ! D81 D(2,17,22,15) 111.6805 calculate D2E/DX2 analytically ! ! D82 D(2,17,22,23) -68.9002 calculate D2E/DX2 analytically ! ! D83 D(16,17,22,15) -0.3234 calculate D2E/DX2 analytically ! ! D84 D(16,17,22,23) 179.0959 calculate D2E/DX2 analytically ! ! D85 D(19,17,22,15) -153.9692 calculate D2E/DX2 analytically ! ! D86 D(19,17,22,23) 25.4501 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.167194 -2.440241 0.038919 2 6 0 -0.814012 -2.595326 0.331257 3 6 0 -1.823331 -0.077777 0.222927 4 6 0 -2.686706 -1.144382 -0.016839 5 1 0 -2.771616 -3.296296 -0.297570 6 1 0 -3.704410 -0.969532 -0.397733 7 1 0 -2.151290 0.953821 0.014469 8 1 0 -0.333675 -3.580063 0.209640 9 6 0 -0.706004 -0.230280 1.197626 10 1 0 0.112743 0.500726 0.962821 11 1 0 -1.102911 0.051143 2.213207 12 6 0 -0.139673 -1.642730 1.258352 13 1 0 0.963797 -1.621904 1.053977 14 1 0 -0.262720 -2.044031 2.303317 15 8 0 -1.717443 -1.643655 -3.145288 16 6 0 -0.580697 -0.358945 -1.524261 17 6 0 -0.057024 -1.665269 -1.468063 18 1 0 -0.050294 0.560062 -1.262350 19 1 0 0.952789 -1.942110 -1.154806 20 6 0 -1.623455 -0.353241 -2.587465 21 8 0 -2.367176 0.492843 -3.057367 22 6 0 -0.776088 -2.467156 -2.496537 23 8 0 -0.716804 -3.624320 -2.880261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393060 0.000000 3 C 2.394439 2.714500 0.000000 4 C 1.397230 2.394451 1.393037 0.000000 5 H 1.100627 2.172325 3.395442 2.171809 0.000000 6 H 2.171792 3.395443 2.172304 1.100624 2.508778 7 H 3.394187 3.805931 1.102364 2.165665 4.306468 8 H 2.165672 1.102371 3.805951 3.394200 2.506260 9 C 2.891644 2.521052 1.490542 2.496736 3.987834 10 H 3.834187 3.292914 2.151857 3.391611 4.932087 11 H 3.473790 3.260213 2.120575 2.985095 4.504877 12 C 2.496774 1.490529 2.521088 2.891685 3.475959 13 H 3.391625 2.151854 3.292879 3.834169 4.310867 14 H 2.985214 2.120582 3.260320 3.473932 3.824570 15 O 3.313005 3.715943 3.715920 3.312996 3.457167 16 C 3.048327 2.915267 2.162374 2.706383 3.864315 17 C 2.706362 2.162312 2.915376 3.048378 3.376287 18 H 3.895688 3.616535 2.399281 3.377440 4.817457 19 H 3.377486 2.399304 3.616729 3.895801 4.054610 20 C 3.398399 3.768432 2.830925 2.892149 3.901726 21 O 4.269656 4.840649 3.373678 3.468056 4.705064 22 C 2.892134 2.830952 3.768466 3.398396 3.083028 23 O 3.468038 3.373741 4.840676 4.269637 3.316647 6 7 8 9 10 6 H 0.000000 7 H 2.506268 0.000000 8 H 4.306464 4.888550 0.000000 9 C 3.475932 2.211517 3.512235 0.000000 10 H 4.310849 2.496099 4.173657 1.122430 0.000000 11 H 3.824471 2.597763 4.218016 1.126116 1.800945 12 C 3.987876 3.512253 2.211491 1.522968 2.178406 13 H 4.932059 4.173572 2.496141 2.178414 2.288703 14 H 4.505047 4.218132 2.597674 2.169965 2.900637 15 O 3.457100 4.113292 4.113397 4.677771 4.982420 16 C 3.376310 2.560822 3.666474 2.727806 2.721299 17 C 3.864334 3.666536 2.560793 3.096170 3.260300 18 H 4.054601 2.489880 4.403146 2.665723 2.231925 19 H 4.817527 4.403286 2.489898 3.349013 3.340280 20 C 3.083037 2.959236 4.460909 3.896633 4.043287 21 O 3.316683 3.113725 5.603305 4.624647 4.723554 22 C 3.901656 4.460876 2.959339 4.319186 4.643867 23 O 4.704958 5.603266 3.113878 5.305543 5.698547 11 12 13 14 15 11 H 0.000000 12 C 2.169972 0.000000 13 H 2.900720 1.122430 0.000000 14 H 2.259158 1.126116 1.800940 0.000000 15 O 5.653623 4.677756 4.982304 5.653655 0.000000 16 C 3.795990 3.096052 3.260036 4.194160 2.360170 17 C 4.194246 2.727761 2.721148 3.795930 2.360199 18 H 3.666946 3.348764 3.339870 4.420454 3.343832 19 H 4.420686 2.665789 2.231899 3.666942 3.343836 20 C 4.845713 4.319108 4.643649 5.350712 1.408961 21 O 5.438052 5.305456 5.698306 6.292964 2.234839 22 C 5.350731 3.896651 4.043242 4.845738 1.408964 23 O 6.292974 4.624705 4.723592 5.438105 2.234849 16 17 18 19 20 16 C 0.000000 17 C 1.408500 0.000000 18 H 1.092931 2.234829 0.000000 19 H 2.234835 1.092929 2.697889 0.000000 20 C 1.489221 2.329846 2.250530 3.348739 0.000000 21 O 2.503491 3.538380 2.931646 4.535516 1.220568 22 C 2.329818 1.489240 3.348738 2.250541 2.279240 23 O 3.538352 2.503496 4.535518 2.931650 3.407008 21 22 23 21 O 0.000000 22 C 3.407005 0.000000 23 O 4.439158 1.220568 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 0.846017 -0.698644 1.436035 2 6 0 1.303417 -1.357261 0.296902 3 6 0 1.303444 1.357239 0.296983 4 6 0 0.846036 0.698586 1.436064 5 1 0 0.348928 -1.254440 2.245587 6 1 0 0.348916 1.254338 2.245622 7 1 0 1.153353 2.444256 0.191758 8 1 0 1.153369 -2.444294 0.191697 9 6 0 2.401744 0.761466 -0.515732 10 1 0 2.352625 1.144406 -1.569674 11 1 0 3.376301 1.129497 -0.088031 12 6 0 2.401685 -0.761502 -0.515843 13 1 0 2.352432 -1.144297 -1.569830 14 1 0 3.376262 -1.129661 -0.088296 15 8 0 -2.154872 0.000058 0.218465 16 6 0 -0.277264 0.704212 -1.026186 17 6 0 -0.277299 -0.704289 -1.026184 18 1 0 0.142327 1.348890 -1.802609 19 1 0 0.142168 -1.349000 -1.802644 20 6 0 -1.466913 1.139644 -0.243298 21 8 0 -1.949369 2.219623 0.057815 22 6 0 -1.466988 -1.139596 -0.243252 23 8 0 -1.949504 -2.219535 0.057906 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577987 0.8581244 0.6509676 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6242685345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Physicial computational\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.515048008182E-01 A.U. after 2 cycles NFock= 1 Conv=0.74D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.51D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 NDo= 72 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 F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22985 Alpha occ. eigenvalues -- -1.19321 -1.18303 -0.96999 -0.89294 -0.87035 Alpha occ. eigenvalues -- -0.83218 -0.81048 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34506 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150352 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083413 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083402 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150362 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847283 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847286 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 0.861274 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861281 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140042 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909896 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900622 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140036 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909895 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900622 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.258666 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206922 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206880 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826735 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.826732 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678877 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265270 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.678886 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265266 Mulliken charges: 1 1 C -0.150352 2 C -0.083413 3 C -0.083402 4 C -0.150362 5 H 0.152717 6 H 0.152714 7 H 0.138726 8 H 0.138719 9 C -0.140042 10 H 0.090104 11 H 0.099378 12 C -0.140036 13 H 0.090105 14 H 0.099378 15 O -0.258666 16 C -0.206922 17 C -0.206880 18 H 0.173265 19 H 0.173268 20 C 0.321123 21 O -0.265270 22 C 0.321114 23 O -0.265266 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002366 2 C 0.055306 3 C 0.055324 4 C 0.002352 9 C 0.049440 12 C 0.049447 15 O -0.258666 16 C -0.033657 17 C -0.033612 20 C 0.321123 21 O -0.265270 22 C 0.321114 23 O -0.265266 APT charges: 1 1 C -0.188977 2 C -0.066495 3 C -0.066430 4 C -0.189024 5 H 0.147450 6 H 0.147447 7 H 0.098166 8 H 0.098165 9 C -0.041905 10 H 0.036086 11 H 0.050500 12 C -0.041900 13 H 0.036085 14 H 0.050500 15 O -0.809756 16 C -0.150786 17 C -0.150675 18 H 0.116797 19 H 0.116794 20 C 1.115023 21 O -0.711031 22 C 1.114986 23 O -0.711022 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.041527 2 C 0.031670 3 C 0.031735 4 C -0.041576 9 C 0.044680 12 C 0.044685 15 O -0.809756 16 C -0.033989 17 C -0.033881 20 C 1.115023 21 O -0.711031 22 C 1.114986 23 O -0.711022 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8572 Y= -0.0003 Z= -1.9277 Tot= 6.1662 N-N= 4.686242685345D+02 E-N=-8.394518711707D+02 KE=-4.711711624898D+01 Exact polarizability: 98.589 0.000 121.593 0.850 0.000 82.627 Approx polarizability: 66.326 0.000 116.027 0.817 0.000 72.225 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 --- -806.4728 -1.8248 -1.2191 -0.4915 -0.0104 0.4891 Low frequencies --- 1.2579 62.4282 111.7426 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5114758 23.5764634 8.9846382 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 -- -806.4728 62.4282 111.7426 Red. masses -- 6.7022 4.3330 6.8009 Frc consts -- 2.5683 0.0099 0.0500 IR Inten -- 71.5254 1.5334 3.4378 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 -0.06 -0.06 0.16 0.06 0.27 0.00 0.11 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 0.02 0.09 -0.06 0.06 0.16 -0.06 0.27 0.00 0.11 5 1 -0.22 0.05 -0.10 -0.11 0.27 0.09 0.38 0.00 0.17 6 1 -0.22 -0.05 -0.10 0.11 0.27 -0.09 0.38 0.00 0.17 7 1 0.06 0.02 0.03 0.18 0.04 -0.19 0.12 0.00 0.07 8 1 0.06 -0.02 0.03 -0.18 0.04 0.19 0.12 0.00 0.07 9 6 -0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 10 1 -0.08 0.01 0.01 -0.07 -0.27 -0.17 -0.06 0.00 -0.06 11 1 0.04 -0.02 -0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 12 6 -0.01 0.00 0.00 -0.01 -0.11 0.11 0.04 0.00 -0.07 13 1 -0.08 -0.01 0.01 0.07 -0.27 0.17 -0.07 0.00 -0.06 14 1 0.04 0.02 -0.08 -0.06 -0.07 0.25 0.09 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 -0.23 -0.12 -0.23 -0.02 0.06 0.03 0.01 0.00 0.17 17 6 -0.23 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 18 1 0.28 0.12 0.26 -0.09 0.10 0.03 0.04 -0.01 0.17 19 1 0.28 -0.12 0.26 0.09 0.10 -0.03 0.04 0.01 0.17 20 6 -0.02 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 21 8 0.01 0.00 0.00 -0.03 -0.05 0.19 -0.20 -0.01 -0.15 22 6 -0.02 0.00 0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 23 8 0.01 0.00 0.00 0.03 -0.06 -0.19 -0.20 0.01 -0.15 4 5 6 A A A Frequencies -- 113.6137 166.3869 188.0599 Red. masses -- 7.1828 15.5206 2.2259 Frc consts -- 0.0546 0.2532 0.0464 IR Inten -- 0.2327 0.9930 0.4171 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.04 -0.05 0.00 -0.01 -0.02 0.08 0.00 2 6 0.11 0.07 0.06 -0.02 0.00 -0.01 -0.09 0.05 -0.03 3 6 -0.11 0.07 -0.06 -0.02 0.00 -0.01 0.09 0.05 0.03 4 6 -0.07 0.08 -0.04 -0.05 0.00 -0.01 0.02 0.08 0.00 5 1 0.15 0.07 0.08 -0.07 0.00 -0.03 0.00 0.09 0.02 6 1 -0.15 0.07 -0.08 -0.07 0.00 -0.03 0.00 0.09 -0.02 7 1 -0.24 0.05 -0.13 -0.01 0.00 -0.01 0.11 0.05 -0.03 8 1 0.24 0.05 0.13 -0.01 0.00 -0.01 -0.11 0.05 0.03 9 6 -0.02 0.14 0.02 -0.01 0.00 0.02 0.13 -0.01 0.12 10 1 0.06 0.16 0.02 0.01 0.00 0.02 0.38 0.17 0.18 11 1 -0.07 0.16 0.12 -0.01 0.00 0.04 0.11 -0.24 0.37 12 6 0.02 0.14 -0.02 -0.01 0.00 0.02 -0.13 -0.01 -0.12 13 1 -0.06 0.16 -0.02 0.01 0.00 0.02 -0.38 0.17 -0.18 14 1 0.07 0.16 -0.12 -0.01 0.00 0.04 -0.11 -0.24 -0.37 15 8 0.00 -0.01 0.00 0.44 0.00 0.64 0.00 -0.03 0.00 16 6 0.02 -0.18 -0.05 0.00 0.00 -0.02 0.01 -0.02 0.00 17 6 -0.02 -0.18 0.05 0.00 0.00 -0.02 -0.01 -0.02 0.00 18 1 0.02 -0.26 -0.12 -0.04 0.00 -0.04 0.06 -0.02 0.04 19 1 -0.02 -0.26 0.12 -0.04 0.00 -0.04 -0.06 -0.02 -0.04 20 6 0.11 -0.08 0.02 0.07 0.00 0.08 0.01 -0.03 0.00 21 8 0.32 -0.02 0.15 -0.21 -0.01 -0.36 -0.01 -0.04 -0.01 22 6 -0.11 -0.08 -0.02 0.07 0.00 0.08 -0.01 -0.03 0.00 23 8 -0.32 -0.02 -0.15 -0.21 0.01 -0.36 0.01 -0.04 0.01 7 8 9 A A A Frequencies -- 221.7940 241.4247 340.3419 Red. masses -- 4.0736 3.2203 3.0426 Frc consts -- 0.1181 0.1106 0.2076 IR Inten -- 4.6964 0.6171 0.4188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.17 0.12 -0.02 0.08 0.15 0.00 0.05 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 -0.09 0.00 -0.17 -0.12 -0.02 -0.08 0.15 0.00 0.05 5 1 -0.24 0.00 -0.26 0.24 0.00 0.17 0.31 0.00 0.14 6 1 -0.24 0.00 -0.26 -0.24 0.00 -0.17 0.31 0.00 0.14 7 1 0.14 0.00 -0.11 -0.16 -0.08 -0.20 -0.21 -0.06 -0.15 8 1 0.14 0.00 -0.11 0.16 -0.08 0.20 -0.21 0.06 -0.15 9 6 0.22 0.00 0.07 0.02 -0.07 0.06 0.07 0.00 0.11 10 1 0.36 0.00 0.06 0.28 0.01 0.08 0.28 0.01 0.11 11 1 0.15 0.01 0.21 -0.09 -0.13 0.35 -0.03 0.00 0.33 12 6 0.22 0.00 0.07 -0.02 -0.07 -0.06 0.07 0.00 0.11 13 1 0.36 0.00 0.06 -0.28 0.01 -0.08 0.28 -0.01 0.11 14 1 0.15 -0.01 0.22 0.09 -0.13 -0.35 -0.03 0.00 0.33 15 8 -0.07 0.00 0.02 0.00 0.03 0.00 0.03 0.00 0.03 16 6 -0.02 0.00 0.07 0.00 0.07 0.01 -0.09 0.00 -0.14 17 6 -0.02 0.00 0.07 0.00 0.07 -0.01 -0.09 0.00 -0.14 18 1 -0.04 -0.01 0.05 -0.08 0.06 -0.05 -0.07 0.00 -0.13 19 1 -0.04 0.01 0.05 0.08 0.06 0.05 -0.07 0.00 -0.13 20 6 -0.05 0.00 0.05 -0.03 0.05 0.02 -0.04 0.00 -0.06 21 8 -0.10 -0.02 0.05 -0.05 0.03 0.04 -0.03 -0.02 0.04 22 6 -0.05 0.00 0.05 0.03 0.05 -0.02 -0.04 0.00 -0.06 23 8 -0.10 0.02 0.05 0.05 0.03 -0.04 -0.03 0.02 0.04 10 11 12 A A A Frequencies -- 392.2922 447.5267 492.3557 Red. masses -- 10.8462 7.7050 2.1133 Frc consts -- 0.9834 0.9092 0.3018 IR Inten -- 18.4966 0.2204 0.3117 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.03 -0.03 0.02 0.00 0.17 -0.01 0.08 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 0.04 0.00 -0.03 0.03 0.02 0.00 -0.17 -0.01 -0.08 5 1 0.07 0.00 -0.01 -0.11 0.06 -0.02 0.53 -0.06 0.26 6 1 0.07 0.00 -0.01 0.11 0.06 0.02 -0.53 -0.06 -0.26 7 1 -0.10 -0.02 -0.12 -0.02 0.02 -0.02 0.13 0.03 0.06 8 1 -0.10 0.02 -0.12 0.02 0.02 0.02 -0.13 0.03 -0.06 9 6 0.05 0.00 0.05 0.00 0.04 -0.03 0.01 -0.01 -0.01 10 1 0.17 0.01 0.05 0.03 0.01 -0.04 -0.14 -0.04 -0.02 11 1 -0.01 0.00 0.18 -0.02 0.08 -0.01 0.09 -0.01 -0.19 12 6 0.05 0.00 0.05 0.00 0.04 0.03 -0.01 -0.01 0.01 13 1 0.17 -0.01 0.05 -0.03 0.01 0.04 0.14 -0.04 0.02 14 1 -0.01 0.00 0.18 0.02 0.08 0.01 -0.09 -0.01 0.19 15 8 -0.25 0.00 0.15 0.00 -0.07 0.00 0.00 -0.01 0.00 16 6 -0.17 -0.02 0.10 0.20 0.02 0.32 0.00 0.01 0.02 17 6 -0.17 0.02 0.10 -0.20 0.02 -0.32 0.00 0.01 -0.02 18 1 -0.20 0.01 0.11 0.09 0.18 0.37 0.03 0.05 0.07 19 1 -0.20 -0.01 0.11 -0.09 0.18 -0.37 -0.03 0.05 -0.07 20 6 -0.14 -0.01 0.11 0.13 -0.08 0.29 0.00 -0.01 0.02 21 8 0.32 0.28 -0.22 0.03 0.01 -0.16 0.01 0.00 -0.02 22 6 -0.14 0.01 0.11 -0.13 -0.08 -0.29 0.00 -0.01 -0.02 23 8 0.32 -0.28 -0.22 -0.03 0.01 0.16 -0.01 0.00 0.02 13 14 15 A A A Frequencies -- 549.6585 583.2059 600.5803 Red. masses -- 6.4140 5.5391 5.4335 Frc consts -- 1.1417 1.1100 1.1547 IR Inten -- 11.8649 0.8279 0.7995 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.06 0.10 0.18 -0.17 -0.11 0.02 0.19 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 0.01 -0.06 -0.06 -0.10 0.18 0.17 -0.11 -0.02 0.19 5 1 0.05 -0.02 0.12 0.09 0.04 -0.26 -0.15 -0.19 0.01 6 1 -0.05 -0.02 -0.12 -0.09 0.04 0.26 -0.15 0.19 0.01 7 1 -0.03 -0.02 0.02 0.06 0.06 -0.06 0.07 -0.30 0.00 8 1 0.03 -0.02 -0.02 -0.06 0.06 0.06 0.07 0.30 0.00 9 6 0.06 0.09 -0.06 -0.18 -0.20 0.12 0.15 -0.03 -0.11 10 1 0.05 0.05 -0.07 -0.28 -0.17 0.12 -0.11 0.03 -0.08 11 1 0.08 0.10 -0.12 -0.19 -0.14 0.08 0.16 0.13 -0.28 12 6 -0.06 0.09 0.06 0.18 -0.20 -0.12 0.15 0.03 -0.11 13 1 -0.05 0.05 0.07 0.28 -0.17 -0.12 -0.11 -0.03 -0.08 14 1 -0.08 0.10 0.12 0.19 -0.14 -0.08 0.16 -0.13 -0.28 15 8 0.00 0.20 0.00 0.00 0.06 0.00 0.01 0.00 0.06 16 6 0.19 -0.13 -0.01 0.06 -0.05 0.02 -0.04 0.01 -0.05 17 6 -0.19 -0.13 0.01 -0.06 -0.05 -0.02 -0.04 -0.01 -0.05 18 1 0.32 -0.33 -0.11 0.12 -0.09 0.01 -0.06 0.00 -0.06 19 1 -0.32 -0.33 0.11 -0.12 -0.09 -0.01 -0.06 0.00 -0.06 20 6 0.23 0.13 -0.04 0.09 0.04 0.00 -0.07 0.00 -0.08 21 8 -0.19 -0.09 0.09 -0.05 -0.03 0.02 0.02 0.01 0.02 22 6 -0.23 0.13 0.04 -0.09 0.04 0.00 -0.07 0.00 -0.08 23 8 0.19 -0.09 -0.09 0.05 -0.03 -0.02 0.02 -0.01 0.02 16 17 18 A A A Frequencies -- 677.8567 698.3372 732.3098 Red. masses -- 7.2715 12.1323 5.9006 Frc consts -- 1.9686 3.4860 1.8644 IR Inten -- 6.6293 1.3983 5.9369 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.05 0.00 0.00 0.01 -0.01 0.00 -0.01 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 0.01 -0.01 -0.05 0.00 0.00 0.01 0.01 0.00 0.01 5 1 0.02 0.06 0.00 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 6 1 0.02 -0.06 0.00 -0.01 0.01 0.00 0.02 -0.01 0.01 7 1 0.21 0.15 0.18 0.00 -0.02 -0.02 -0.15 -0.05 -0.12 8 1 0.21 -0.15 0.18 0.00 0.02 -0.02 0.15 -0.05 0.12 9 6 -0.02 0.01 0.02 0.01 0.00 0.00 0.01 0.00 0.02 10 1 -0.03 -0.04 0.00 0.01 0.00 0.00 -0.02 0.03 0.03 11 1 0.02 -0.01 -0.04 0.00 0.00 0.00 0.02 -0.02 0.01 12 6 -0.02 -0.01 0.02 0.01 0.00 0.00 -0.01 0.00 -0.02 13 1 -0.03 0.04 0.00 0.01 0.00 0.00 0.02 0.03 -0.03 14 1 0.02 0.01 -0.04 0.00 0.00 0.00 -0.02 -0.02 -0.01 15 8 0.13 0.00 0.18 0.33 0.00 -0.26 0.00 0.02 0.00 16 6 0.05 0.03 0.11 -0.11 0.03 0.04 -0.22 -0.17 -0.11 17 6 0.05 -0.03 0.11 -0.11 -0.03 0.04 0.22 -0.17 0.11 18 1 0.31 -0.09 0.15 0.01 -0.25 -0.13 -0.41 -0.19 -0.20 19 1 0.31 0.09 0.15 0.01 0.25 -0.13 0.41 -0.19 0.20 20 6 -0.26 0.04 -0.36 0.06 0.39 0.06 0.09 0.05 0.31 21 8 0.05 0.06 0.09 -0.13 0.37 0.06 -0.09 0.10 -0.03 22 6 -0.26 -0.04 -0.36 0.06 -0.39 0.06 -0.09 0.05 -0.31 23 8 0.05 -0.06 0.09 -0.13 -0.37 0.06 0.09 0.10 0.03 19 20 21 A A A Frequencies -- 773.3536 800.3271 801.8144 Red. masses -- 6.3593 1.2579 1.1393 Frc consts -- 2.2409 0.4747 0.4316 IR Inten -- 2.2948 0.9853 62.5021 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 -0.06 0.01 -0.01 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 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 -0.06 -0.01 -0.01 5 1 -0.04 -0.03 -0.01 0.12 0.02 0.07 0.40 -0.06 0.22 6 1 0.04 -0.03 0.01 0.12 -0.02 0.07 0.40 0.06 0.22 7 1 0.13 0.05 0.12 0.07 0.05 0.03 0.39 0.08 0.27 8 1 -0.13 0.05 -0.12 0.07 -0.05 0.03 0.39 -0.08 0.27 9 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 -0.02 10 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 0.12 0.08 0.01 11 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 -0.03 -0.07 0.12 12 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 -0.02 13 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 0.12 -0.08 0.01 14 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 -0.03 0.07 0.12 15 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 16 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 -0.01 0.01 -0.03 17 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 -0.01 -0.01 -0.03 18 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 -0.07 0.01 -0.06 19 1 0.19 0.26 0.34 -0.23 0.03 -0.19 -0.07 -0.01 -0.06 20 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 21 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 23 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 879.6879 895.8232 973.9988 Red. masses -- 1.5251 1.1396 1.5960 Frc consts -- 0.6954 0.5388 0.8921 IR Inten -- 1.6598 15.7416 0.1927 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.08 0.05 0.01 0.04 -0.10 -0.04 0.03 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 0.01 0.04 0.08 0.05 -0.01 0.04 0.10 -0.04 -0.03 5 1 0.17 0.01 0.01 -0.35 0.05 -0.18 0.22 -0.05 0.21 6 1 -0.17 0.01 -0.01 -0.35 -0.05 -0.18 -0.22 -0.05 -0.21 7 1 -0.45 -0.18 -0.37 0.21 0.06 0.19 -0.32 0.01 -0.14 8 1 0.45 -0.18 0.37 0.21 -0.06 0.19 0.32 0.01 0.14 9 6 0.07 0.02 0.01 -0.02 0.00 -0.01 -0.07 -0.03 -0.01 10 1 -0.12 0.02 0.01 0.06 0.09 0.03 0.09 -0.07 -0.02 11 1 0.15 0.02 -0.19 -0.01 -0.11 0.09 -0.12 -0.03 0.14 12 6 -0.07 0.02 -0.01 -0.02 0.00 -0.01 0.07 -0.03 0.01 13 1 0.12 0.02 -0.01 0.06 -0.09 0.03 -0.09 -0.07 0.02 14 1 -0.15 0.02 0.20 -0.01 0.11 0.09 0.12 -0.03 -0.14 15 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.02 0.00 16 6 0.01 0.04 0.00 0.00 0.02 -0.02 -0.05 0.00 -0.01 17 6 -0.01 0.04 0.00 0.00 -0.02 -0.02 0.05 0.00 0.01 18 1 -0.01 0.06 0.00 -0.35 -0.09 -0.31 0.30 0.15 0.31 19 1 0.02 0.06 0.01 -0.35 0.09 -0.31 -0.30 0.15 -0.31 20 6 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 21 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 6 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 23 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 980.7623 982.8900 995.1563 Red. masses -- 1.3121 1.4261 1.8997 Frc consts -- 0.7436 0.8117 1.1085 IR Inten -- 1.7844 6.1682 0.0642 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 -0.11 0.02 -0.07 -0.04 -0.06 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 -0.05 0.00 0.00 0.11 0.02 0.07 0.04 -0.06 -0.08 5 1 0.19 -0.01 0.14 0.49 -0.03 0.26 -0.10 -0.08 0.02 6 1 0.19 0.01 0.15 -0.49 -0.03 -0.26 0.10 -0.08 -0.02 7 1 -0.38 -0.05 -0.23 0.19 0.03 0.14 -0.26 0.06 -0.14 8 1 -0.38 0.05 -0.23 -0.20 0.03 -0.14 0.26 0.06 0.14 9 6 0.01 0.03 -0.03 -0.02 0.01 -0.01 0.00 -0.04 0.08 10 1 0.05 0.18 0.03 0.02 0.03 0.00 -0.24 -0.06 0.08 11 1 0.07 -0.16 0.01 -0.04 0.01 0.06 0.11 -0.13 -0.14 12 6 0.01 -0.03 -0.03 0.02 0.00 0.01 0.00 -0.04 -0.08 13 1 0.05 -0.18 0.03 -0.02 0.03 0.00 0.24 -0.06 -0.08 14 1 0.07 0.16 0.01 0.04 0.01 -0.06 -0.11 -0.13 0.14 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 0.03 0.03 0.00 0.02 0.06 0.01 0.04 17 6 0.01 0.00 0.03 -0.03 0.00 -0.02 -0.06 0.01 -0.04 18 1 -0.24 -0.18 -0.27 -0.22 -0.11 -0.22 -0.33 -0.15 -0.31 19 1 -0.24 0.18 -0.27 0.22 -0.11 0.22 0.33 -0.15 0.31 20 6 -0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 -0.01 21 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 6 -0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 0.01 23 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7353 1060.4010 1071.3765 Red. masses -- 2.1779 1.6520 1.9841 Frc consts -- 1.4384 1.0945 1.3419 IR Inten -- 1.7675 2.3213 7.1419 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.02 -0.05 0.00 0.04 0.02 0.00 0.00 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 -0.01 -0.02 0.02 0.05 0.00 -0.04 -0.02 0.00 0.00 5 1 -0.09 0.16 0.08 -0.03 0.20 0.18 -0.03 0.02 -0.02 6 1 -0.09 -0.16 0.08 0.03 0.20 -0.18 0.03 0.02 0.02 7 1 -0.25 0.09 0.45 0.21 0.01 0.08 -0.04 -0.03 -0.04 8 1 -0.25 -0.09 0.45 -0.22 0.01 -0.08 0.04 -0.03 0.04 9 6 0.10 0.14 -0.07 0.01 0.01 0.12 -0.03 0.00 -0.04 10 1 0.08 0.18 -0.04 -0.40 0.13 0.16 0.11 0.04 -0.02 11 1 0.08 0.17 -0.08 0.11 0.08 -0.20 -0.09 0.00 0.15 12 6 0.10 -0.14 -0.07 -0.01 0.01 -0.12 0.03 0.00 0.04 13 1 0.08 -0.18 -0.04 0.40 0.13 -0.16 -0.11 0.04 0.02 14 1 0.08 -0.17 -0.08 -0.11 0.07 0.20 0.09 0.00 -0.15 15 8 -0.03 0.00 0.01 0.00 0.06 0.00 0.00 0.16 0.00 16 6 0.03 0.01 -0.05 -0.04 -0.02 0.00 -0.06 -0.03 0.09 17 6 0.03 -0.01 -0.05 0.04 -0.02 0.00 0.06 -0.03 -0.09 18 1 0.05 0.20 0.11 0.06 0.19 0.22 -0.56 0.30 0.08 19 1 0.05 -0.20 0.11 -0.06 0.19 -0.22 0.56 0.30 -0.08 20 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.03 -0.03 -0.05 21 8 -0.01 0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 22 6 -0.01 -0.01 0.02 -0.01 -0.01 0.01 -0.03 -0.03 0.05 23 8 -0.01 -0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 31 32 33 A A A Frequencies -- 1094.0643 1099.5447 1099.6934 Red. masses -- 1.5998 2.3301 1.7801 Frc consts -- 1.1283 1.6598 1.2683 IR Inten -- 5.1856 7.7844 13.9669 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 -0.01 0.00 -0.05 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 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.05 5 1 0.02 -0.03 -0.01 0.00 0.02 0.01 0.14 -0.34 -0.19 6 1 0.02 0.03 -0.01 0.01 -0.01 0.00 -0.14 -0.34 0.19 7 1 -0.03 -0.03 -0.16 -0.04 0.00 0.05 0.05 0.11 0.16 8 1 -0.03 0.03 -0.16 -0.03 0.00 0.06 -0.05 0.11 -0.16 9 6 -0.03 -0.03 0.02 0.01 0.02 0.00 0.10 -0.01 -0.02 10 1 -0.06 0.05 0.05 -0.01 0.04 0.01 0.08 -0.25 -0.10 11 1 0.05 -0.19 -0.01 -0.01 0.03 0.04 0.23 -0.18 -0.22 12 6 -0.03 0.03 0.02 0.02 -0.02 -0.01 -0.10 -0.01 0.02 13 1 -0.06 -0.05 0.05 -0.01 -0.03 0.00 -0.08 -0.25 0.10 14 1 0.05 0.19 -0.01 -0.01 -0.03 0.03 -0.23 -0.18 0.23 15 8 -0.03 0.00 0.02 0.16 0.00 -0.10 0.00 0.06 0.00 16 6 0.11 0.03 -0.06 -0.12 0.01 0.10 -0.04 -0.02 -0.01 17 6 0.11 -0.03 -0.06 -0.12 -0.01 0.10 0.04 -0.02 0.01 18 1 -0.27 0.55 0.16 -0.43 0.42 0.28 0.01 0.13 0.14 19 1 -0.27 -0.55 0.16 -0.42 -0.43 0.29 -0.02 0.12 -0.14 20 6 -0.03 0.02 0.01 0.00 -0.04 -0.03 0.00 -0.01 0.00 21 8 -0.02 0.05 0.02 0.04 -0.06 -0.02 0.00 -0.02 0.00 22 6 -0.03 -0.02 0.01 0.00 0.04 -0.03 0.00 -0.01 0.00 23 8 -0.02 -0.05 0.02 0.04 0.06 -0.02 0.00 -0.02 0.00 34 35 36 A A A Frequencies -- 1165.4647 1170.7369 1182.0101 Red. masses -- 1.2127 1.1503 1.2222 Frc consts -- 0.9705 0.9289 1.0061 IR Inten -- 1.6768 1.5628 0.7482 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.04 0.00 -0.01 0.00 -0.01 -0.02 0.04 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 -0.02 0.03 0.04 0.00 -0.01 0.00 -0.01 0.02 0.04 5 1 -0.03 -0.01 0.05 0.01 -0.05 -0.02 -0.13 0.38 0.25 6 1 -0.03 0.01 0.05 -0.01 -0.05 0.02 -0.13 -0.38 0.25 7 1 0.05 0.03 -0.19 0.09 0.00 -0.12 0.28 0.05 -0.34 8 1 0.05 -0.03 -0.19 -0.09 0.00 0.12 0.28 -0.05 -0.34 9 6 0.00 0.00 -0.05 0.04 0.00 0.07 0.04 -0.02 -0.02 10 1 0.26 -0.35 -0.19 0.05 -0.41 -0.09 0.00 0.11 0.03 11 1 -0.22 0.36 0.16 -0.16 0.51 0.07 0.12 -0.14 -0.11 12 6 0.00 0.00 -0.05 -0.04 0.00 -0.07 0.04 0.02 -0.02 13 1 0.26 0.35 -0.19 -0.05 -0.41 0.09 0.00 -0.11 0.03 14 1 -0.22 -0.36 0.16 0.16 0.51 -0.07 0.12 0.14 -0.11 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 17 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 18 1 -0.12 0.06 -0.03 -0.03 0.00 -0.01 0.06 0.00 0.04 19 1 -0.12 -0.06 -0.03 0.03 0.00 0.01 0.06 0.00 0.04 20 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5366 1204.1037 1208.9201 Red. masses -- 1.4140 1.1498 3.0648 Frc consts -- 1.2028 0.9822 2.6391 IR Inten -- 1.1218 33.2132 233.9086 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 2 6 0.03 0.08 0.02 -0.01 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 -0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 5 1 -0.04 0.56 0.24 0.06 -0.30 -0.15 0.02 -0.14 -0.08 6 1 -0.04 -0.56 0.24 -0.06 -0.30 0.15 -0.02 -0.14 0.08 7 1 -0.14 -0.09 0.15 0.33 0.01 -0.46 0.19 0.00 -0.31 8 1 -0.14 0.09 0.15 -0.33 0.01 0.46 -0.19 0.00 0.31 9 6 -0.02 -0.04 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 10 1 -0.02 -0.08 -0.01 -0.06 0.21 0.06 -0.02 0.13 0.04 11 1 -0.13 0.12 0.13 -0.01 -0.01 0.00 -0.03 0.04 0.01 12 6 -0.02 0.04 0.00 0.02 0.01 0.01 0.02 0.01 0.00 13 1 -0.02 0.08 -0.01 0.06 0.21 -0.06 0.02 0.13 -0.04 14 1 -0.13 -0.12 0.13 0.01 -0.01 0.00 0.03 0.04 -0.01 15 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 16 6 0.02 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.05 -0.02 17 6 0.02 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.05 0.02 18 1 -0.07 -0.01 -0.04 -0.04 0.08 0.06 0.33 -0.33 -0.16 19 1 -0.07 0.01 -0.04 0.04 0.08 -0.06 -0.33 -0.33 0.16 20 6 0.00 0.00 0.00 0.03 0.03 -0.02 -0.12 -0.14 0.10 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.01 22 6 0.00 0.00 0.00 -0.03 0.03 0.02 0.12 -0.14 -0.10 23 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.01 40 41 42 A A A Frequencies -- 1240.4215 1306.5493 1335.6727 Red. masses -- 1.1164 2.8469 1.3215 Frc consts -- 1.0121 2.8634 1.3891 IR Inten -- 2.6926 10.9668 0.0581 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.00 0.01 0.01 0.01 -0.06 -0.04 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 0.01 0.01 -0.02 0.00 0.01 -0.01 -0.01 -0.06 0.04 5 1 0.02 -0.04 -0.03 0.01 -0.08 -0.05 -0.07 0.39 0.22 6 1 0.02 0.04 -0.04 -0.01 -0.08 0.05 0.07 0.39 -0.22 7 1 0.17 -0.01 -0.20 -0.05 -0.01 0.02 0.21 0.02 -0.30 8 1 0.17 0.01 -0.20 0.05 -0.01 -0.02 -0.21 0.02 0.30 9 6 0.00 0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 10 1 -0.25 0.39 0.14 -0.02 0.01 0.01 0.15 -0.22 -0.10 11 1 -0.19 0.35 0.16 -0.04 0.03 0.05 0.11 -0.21 -0.07 12 6 0.00 -0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 13 1 -0.25 -0.39 0.14 0.02 0.01 -0.01 -0.15 -0.22 0.10 14 1 -0.19 -0.35 0.16 0.04 0.03 -0.05 -0.11 -0.21 0.07 15 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 16 6 0.02 -0.01 0.00 0.19 -0.08 -0.16 0.01 -0.01 -0.01 17 6 0.02 0.01 0.00 -0.19 -0.08 0.16 -0.01 -0.01 0.01 18 1 -0.03 0.00 -0.02 -0.23 0.56 0.17 -0.03 0.04 0.01 19 1 -0.03 0.00 -0.02 0.23 0.56 -0.17 0.03 0.04 -0.01 20 6 0.00 0.00 0.00 -0.08 -0.04 0.05 -0.01 0.00 0.00 21 8 0.00 0.00 0.00 -0.02 0.05 0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.08 -0.04 -0.05 0.01 0.00 0.00 23 8 0.00 0.00 0.00 0.02 0.05 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4367 1391.4837 1403.8544 Red. masses -- 1.1131 8.0484 1.4344 Frc consts -- 1.2697 9.1816 1.6655 IR Inten -- 2.6342 207.6160 10.5529 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 0.00 -0.01 0.01 0.02 -0.02 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 0.00 0.01 0.00 0.01 0.00 -0.01 0.01 -0.02 -0.02 5 1 0.01 -0.04 -0.03 0.00 0.01 -0.01 0.01 0.04 0.00 6 1 -0.01 -0.04 0.03 0.00 -0.01 -0.01 0.01 -0.04 0.00 7 1 0.02 -0.01 -0.01 0.03 -0.01 -0.02 0.10 -0.04 -0.10 8 1 -0.02 -0.01 0.01 0.03 0.01 -0.02 0.10 0.04 -0.10 9 6 0.03 0.05 -0.02 -0.02 0.00 0.01 -0.08 0.08 0.06 10 1 -0.44 -0.24 -0.08 0.16 0.06 0.02 0.48 0.12 0.03 11 1 -0.07 -0.25 0.41 0.02 0.08 -0.14 0.11 0.17 -0.42 12 6 -0.03 0.05 0.02 -0.02 0.00 0.01 -0.08 -0.08 0.05 13 1 0.44 -0.24 0.08 0.15 -0.06 0.02 0.48 -0.12 0.03 14 1 0.07 -0.25 -0.41 0.02 -0.08 -0.14 0.11 -0.17 -0.42 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 0.12 -0.02 -0.08 0.00 0.00 0.01 17 6 0.00 0.00 0.00 0.12 0.02 -0.08 0.00 0.00 0.01 18 1 0.03 -0.02 0.00 0.23 -0.24 -0.18 -0.04 0.02 0.00 19 1 -0.03 -0.02 0.00 0.23 0.24 -0.18 -0.04 -0.02 0.00 20 6 0.00 0.00 0.00 -0.34 -0.22 0.24 0.02 0.01 -0.01 21 8 0.00 0.00 0.00 0.02 0.03 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.34 0.22 0.24 0.02 -0.01 -0.01 23 8 0.00 0.00 0.00 0.02 -0.03 -0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.2351 1441.3946 1480.0225 Red. masses -- 2.0997 2.3166 5.6587 Frc consts -- 2.4533 2.8357 7.3031 IR Inten -- 1.5288 3.1185 98.1830 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 -0.05 -0.04 -0.04 0.14 0.08 2 6 0.02 0.05 -0.01 0.07 0.08 -0.04 0.15 -0.06 -0.07 3 6 0.02 -0.05 -0.01 -0.07 0.08 0.04 0.15 0.06 -0.07 4 6 0.00 -0.01 0.00 -0.01 -0.05 0.04 -0.04 -0.14 0.08 5 1 0.00 0.07 0.03 -0.03 0.24 0.13 -0.05 0.06 0.01 6 1 0.00 -0.07 0.03 0.03 0.24 -0.13 -0.05 -0.06 0.01 7 1 0.18 -0.04 -0.16 0.01 0.07 -0.06 -0.12 0.01 -0.11 8 1 0.18 0.04 -0.16 -0.01 0.07 0.06 -0.12 -0.01 -0.11 9 6 -0.03 0.21 0.02 0.14 -0.11 -0.11 -0.05 0.00 0.02 10 1 -0.21 -0.37 -0.16 -0.26 0.35 0.10 -0.08 0.10 0.05 11 1 0.05 -0.34 0.25 -0.17 0.30 0.19 -0.13 0.16 0.09 12 6 -0.03 -0.21 0.02 -0.14 -0.11 0.11 -0.05 0.00 0.02 13 1 -0.21 0.37 -0.16 0.26 0.35 -0.10 -0.08 -0.10 0.05 14 1 0.05 0.34 0.25 0.17 0.30 -0.19 -0.13 -0.16 0.09 15 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 0.37 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 -0.37 -0.04 18 1 0.02 -0.01 0.00 0.00 0.01 0.01 0.43 0.07 -0.01 19 1 0.02 0.01 0.00 0.00 0.01 -0.01 0.43 -0.07 -0.01 20 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 22 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.03 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 49 50 51 A A A Frequencies -- 1544.9715 1672.5185 1695.3975 Red. masses -- 4.5391 9.5413 8.4345 Frc consts -- 6.3835 15.7252 14.2842 IR Inten -- 2.8019 13.5624 18.2373 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.24 -0.11 -0.07 0.43 0.17 -0.14 0.19 0.31 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 0.05 -0.24 -0.11 -0.07 -0.43 0.17 0.14 0.19 -0.31 5 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 -0.04 -0.30 0.00 6 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 0.04 -0.30 0.00 7 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 0.11 -0.15 -0.08 8 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 -0.11 -0.15 0.08 9 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 0.07 -0.01 -0.06 10 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 0.14 -0.05 -0.04 11 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 0.03 -0.01 -0.04 12 6 0.06 0.03 -0.06 -0.03 0.01 0.01 -0.07 -0.01 0.06 13 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 -0.14 -0.05 0.04 14 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 -0.03 -0.01 0.04 15 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 16 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 0.02 0.01 0.00 17 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 -0.02 0.00 0.00 18 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 -0.05 -0.01 -0.04 19 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 0.05 -0.01 0.04 20 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3480 2175.7773 2985.5603 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1666 35.9181 5.7043 IR Inten -- 616.7937 199.8084 0.5079 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 8 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 11 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 -0.19 -0.20 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 14 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 -0.19 0.20 15 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 16 6 0.03 -0.04 -0.03 -0.06 -0.01 0.04 0.00 0.00 0.00 17 6 -0.03 -0.04 0.03 -0.06 0.01 0.04 0.00 0.00 0.00 18 1 0.00 0.02 0.03 -0.02 -0.07 0.03 0.00 0.00 0.00 19 1 0.00 0.02 -0.03 -0.02 0.07 0.03 0.00 0.00 0.00 20 6 -0.27 0.49 0.17 0.24 -0.53 -0.15 0.00 0.00 0.00 21 8 0.15 -0.34 -0.10 -0.14 0.31 0.09 0.00 0.00 0.00 22 6 0.27 0.49 -0.17 0.24 0.53 -0.15 0.00 0.00 0.00 23 8 -0.15 -0.34 0.10 -0.14 -0.31 0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0781 3078.3862 3079.2762 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8249 5.8568 5.8771 IR Inten -- 11.2902 6.3390 2.0288 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 0.02 0.03 -0.03 10 1 0.00 -0.14 0.36 0.04 -0.19 0.55 0.04 -0.18 0.53 11 1 0.51 0.20 0.21 -0.34 -0.12 -0.17 -0.36 -0.13 -0.18 12 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 -0.02 0.03 0.03 13 1 0.00 0.14 0.36 0.04 0.19 0.55 -0.04 -0.18 -0.54 14 1 0.51 -0.20 0.21 -0.34 0.12 -0.17 0.36 -0.13 0.18 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 -- 3164.4555 3165.4250 3179.5545 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4202 IR Inten -- 49.7283 10.4961 45.9616 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.01 0.00 0.01 0.02 0.03 -0.04 2 6 -0.01 -0.06 -0.01 0.01 0.05 0.01 0.00 0.01 0.00 3 6 0.01 -0.05 0.01 0.01 -0.05 0.01 0.00 0.01 0.00 4 6 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.02 0.03 0.04 5 1 -0.07 -0.08 0.12 0.08 0.09 -0.13 -0.31 -0.35 0.51 6 1 0.07 -0.08 -0.11 0.09 -0.10 -0.14 0.31 -0.35 -0.51 7 1 -0.09 0.66 -0.07 -0.10 0.69 -0.07 0.02 -0.16 0.02 8 1 0.10 0.69 0.07 -0.09 -0.65 -0.07 -0.02 -0.16 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 19 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.9240 3220.1686 3226.9787 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5157 6.6018 6.6719 IR Inten -- 73.9077 52.8070 86.2418 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 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 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 0.02 6 1 -0.30 0.34 0.50 0.00 0.00 0.00 -0.01 0.01 0.02 7 1 -0.03 0.18 -0.02 0.00 -0.02 0.00 0.00 0.02 0.00 8 1 -0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 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 0.02 0.04 -0.04 -0.02 -0.04 0.04 17 6 0.00 0.00 0.00 -0.02 0.04 0.04 -0.02 0.04 0.04 18 1 -0.01 -0.02 0.02 -0.28 -0.42 0.50 0.27 0.42 -0.50 19 1 -0.01 0.02 0.02 0.27 -0.42 -0.50 0.27 -0.42 -0.50 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.841102103.123122772.39794 X 0.99984 0.00000 -0.01763 Y 0.00000 1.00000 0.00000 Z 0.01763 0.00000 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) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25780 0.85812 0.65097 1 imaginary frequencies ignored. Zero-point vibrational energy 485715.0 (Joules/Mol) 116.08867 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.82 160.77 163.46 239.39 270.58 (Kelvin) 319.11 347.36 489.68 564.42 643.89 708.39 790.83 839.10 864.10 975.28 1004.75 1053.63 1112.68 1151.49 1153.63 1265.67 1288.89 1401.37 1411.10 1414.16 1431.81 1523.28 1525.68 1541.47 1574.11 1582.00 1582.21 1676.84 1684.43 1700.65 1728.74 1732.43 1739.36 1784.69 1879.83 1921.73 2001.96 2002.03 2019.83 2026.13 2073.84 2129.42 2222.87 2406.38 2439.30 3020.49 3130.45 4295.55 4327.95 4429.11 4430.39 4552.94 4554.33 4574.66 4589.58 4633.10 4642.90 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097351 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.445 99.503 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.561 Vibration 1 0.597 1.972 4.379 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 1.944 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 1.366 0.803 Vibration 11 0.848 1.267 0.678 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 0.339977D-68 -68.468551 -157.654664 Total V=0 0.421632D+17 16.624934 38.280324 Vib (Bot) 0.351581D-82 -82.453975 -189.857293 Vib (Bot) 1 0.330689D+01 0.519420 1.196009 Vib (Bot) 2 0.183221D+01 0.262974 0.605520 Vib (Bot) 3 0.180130D+01 0.255585 0.588507 Vib (Bot) 4 0.121260D+01 0.083719 0.192769 Vib (Bot) 5 0.106498D+01 0.027343 0.062961 Vib (Bot) 6 0.891163D+00 -0.050043 -0.115228 Vib (Bot) 7 0.811654D+00 -0.090629 -0.208682 Vib (Bot) 8 0.545466D+00 -0.263232 -0.606115 Vib (Bot) 9 0.456894D+00 -0.340184 -0.783303 Vib (Bot) 10 0.383957D+00 -0.415717 -0.957224 Vib (Bot) 11 0.336068D+00 -0.473573 -1.090443 Vib (Bot) 12 0.285603D+00 -0.544238 -1.253153 Vib (Bot) 13 0.260444D+00 -0.584285 -1.345366 Vib (Bot) 14 0.248477D+00 -0.604713 -1.392403 Vib (V=0) 0.436023D+03 2.639509 6.077695 Vib (V=0) 1 0.384448D+01 0.584838 1.346638 Vib (V=0) 2 0.239920D+01 0.380067 0.875137 Vib (V=0) 3 0.236940D+01 0.374639 0.862638 Vib (V=0) 4 0.181164D+01 0.258072 0.594234 Vib (V=0) 5 0.167652D+01 0.224408 0.516719 Vib (V=0) 6 0.152185D+01 0.182371 0.419925 Vib (V=0) 7 0.145330D+01 0.162355 0.373837 Vib (V=0) 8 0.123995D+01 0.093406 0.215075 Vib (V=0) 9 0.117731D+01 0.070892 0.163234 Vib (V=0) 10 0.113041D+01 0.053238 0.122585 Vib (V=0) 11 0.110245D+01 0.042357 0.097532 Vib (V=0) 12 0.107582D+01 0.031740 0.073083 Vib (V=0) 13 0.106377D+01 0.026846 0.061815 Vib (V=0) 14 0.105834D+01 0.024624 0.056699 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103540D+07 6.015108 13.850299 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000052 -0.000001682 0.000007758 2 6 0.000009077 -0.000007818 -0.000009057 3 6 0.000026854 0.000013913 0.000001985 4 6 -0.000014431 -0.000017016 -0.000005083 5 1 -0.000001572 -0.000001581 -0.000001321 6 1 -0.000006433 0.000000928 -0.000001416 7 1 0.000001021 0.000002396 0.000001447 8 1 0.000000799 0.000002323 -0.000000703 9 6 -0.000002882 0.000003489 -0.000002111 10 1 -0.000000593 0.000000635 0.000000853 11 1 0.000001131 -0.000000954 0.000000514 12 6 -0.000006762 0.000004714 0.000001774 13 1 -0.000000005 -0.000000685 0.000000419 14 1 -0.000000203 0.000000576 0.000000336 15 8 0.000001578 -0.000005958 -0.000001385 16 6 0.000001141 0.000009002 0.000009950 17 6 -0.000012867 -0.000003215 -0.000001991 18 1 0.000001640 -0.000001221 -0.000002173 19 1 -0.000000084 0.000000802 0.000000403 20 6 0.000002106 -0.000004617 0.000000882 21 8 -0.000000042 -0.000000158 -0.000001327 22 6 0.000002249 0.000003436 0.000002036 23 8 -0.000001773 0.000002690 -0.000001787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026854 RMS 0.000005863 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025330 RMS 0.000002668 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06636 0.00127 0.00420 0.00818 0.00874 Eigenvalues --- 0.01084 0.01171 0.01252 0.01808 0.01833 Eigenvalues --- 0.02287 0.02375 0.02496 0.03112 0.03415 Eigenvalues --- 0.03425 0.03521 0.03707 0.03752 0.03844 Eigenvalues --- 0.03868 0.04382 0.04923 0.04970 0.05170 Eigenvalues --- 0.05805 0.07200 0.07236 0.07874 0.07963 Eigenvalues --- 0.08726 0.10412 0.11071 0.11131 0.11741 Eigenvalues --- 0.13289 0.14511 0.16723 0.17271 0.25171 Eigenvalues --- 0.30784 0.31501 0.31748 0.32144 0.33624 Eigenvalues --- 0.34562 0.35181 0.35263 0.35500 0.36199 Eigenvalues --- 0.37232 0.37826 0.38936 0.39522 0.40345 Eigenvalues --- 0.40585 0.44244 0.49746 0.53871 0.60799 Eigenvalues --- 0.67286 1.17461 1.18355 Eigenvectors required to have negative eigenvalues: R6 R10 R19 D73 D71 1 0.57045 0.57037 -0.14526 0.13514 -0.13513 R2 R1 R7 D2 D31 1 0.12683 -0.12596 -0.12595 -0.11274 0.11274 Angle between quadratic step and forces= 81.35 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63250 0.00000 0.00000 -0.00001 -0.00001 2.63249 R2 2.64038 0.00000 0.00000 0.00002 0.00002 2.64040 R3 2.07988 0.00000 0.00000 0.00001 0.00001 2.07989 R4 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R5 2.81669 0.00000 0.00000 0.00000 0.00000 2.81670 R6 4.08618 0.00000 0.00000 0.00014 0.00014 4.08632 R7 2.63246 0.00003 0.00000 0.00003 0.00003 2.63249 R8 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R9 2.81672 -0.00001 0.00000 -0.00002 -0.00002 2.81670 R10 4.08629 0.00000 0.00000 0.00003 0.00003 4.08632 R11 2.07988 0.00001 0.00000 0.00001 0.00001 2.07989 R12 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R13 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R14 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R15 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R16 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R17 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R18 2.66256 -0.00001 0.00000 -0.00001 -0.00001 2.66255 R19 2.66168 0.00000 0.00000 -0.00002 -0.00002 2.66166 R20 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R21 2.81422 0.00000 0.00000 0.00002 0.00002 2.81424 R22 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R23 2.81426 0.00000 0.00000 -0.00002 -0.00002 2.81424 R24 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R25 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 2.06326 0.00000 0.00000 0.00001 0.00001 2.06326 A2 2.10715 0.00000 0.00000 0.00001 0.00001 2.10716 A3 2.10015 0.00000 0.00000 -0.00002 -0.00002 2.10013 A4 2.09388 0.00000 0.00000 0.00004 0.00004 2.09392 A5 2.09306 0.00000 0.00000 -0.00003 -0.00003 2.09302 A6 1.68862 0.00000 0.00000 -0.00001 -0.00001 1.68861 A7 2.02906 0.00000 0.00000 0.00001 0.00001 2.02907 A8 1.71114 0.00000 0.00000 -0.00004 -0.00004 1.71110 A9 1.65520 0.00000 0.00000 0.00000 0.00000 1.65520 A10 2.09391 0.00000 0.00000 0.00001 0.00001 2.09392 A11 2.09302 0.00000 0.00000 0.00001 0.00001 2.09302 A12 1.68860 0.00000 0.00000 0.00001 0.00001 1.68861 A13 2.02909 0.00000 0.00000 -0.00002 -0.00002 2.02907 A14 1.71111 0.00000 0.00000 -0.00001 -0.00001 1.71110 A15 1.65519 0.00000 0.00000 0.00002 0.00002 1.65520 A16 2.06327 0.00000 0.00000 0.00000 0.00000 2.06326 A17 2.10012 0.00000 0.00000 0.00000 0.00000 2.10013 A18 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A19 1.92130 0.00000 0.00000 0.00001 0.00001 1.92130 A20 1.87545 0.00000 0.00000 0.00001 0.00001 1.87546 A21 1.98200 0.00000 0.00000 -0.00001 -0.00001 1.98199 A22 1.85772 0.00000 0.00000 -0.00001 -0.00001 1.85771 A23 1.91888 0.00000 0.00000 0.00001 0.00001 1.91890 A24 1.90379 0.00000 0.00000 -0.00002 -0.00002 1.90377 A25 1.98197 0.00000 0.00000 0.00002 0.00002 1.98199 A26 1.92131 0.00000 0.00000 0.00000 0.00000 1.92130 A27 1.87547 0.00000 0.00000 -0.00001 -0.00001 1.87546 A28 1.91889 0.00000 0.00000 0.00000 0.00000 1.91890 A29 1.90378 0.00000 0.00000 -0.00001 -0.00001 1.90377 A30 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A31 1.88434 0.00000 0.00000 -0.00001 -0.00001 1.88433 A32 1.87760 0.00000 0.00000 -0.00003 -0.00003 1.87757 A33 1.54672 0.00000 0.00000 0.00000 0.00000 1.54671 A34 1.74566 0.00000 0.00000 0.00006 0.00006 1.74572 A35 2.20170 0.00000 0.00000 0.00001 0.00001 2.20170 A36 1.86750 0.00000 0.00000 -0.00002 -0.00002 1.86748 A37 2.10328 0.00000 0.00000 0.00001 0.00001 2.10329 A38 1.87755 0.00000 0.00000 0.00003 0.00003 1.87757 A39 1.54680 0.00000 0.00000 -0.00008 -0.00008 1.54671 A40 1.74572 0.00000 0.00000 -0.00001 -0.00001 1.74572 A41 2.20171 0.00000 0.00000 -0.00001 -0.00001 2.20170 A42 1.86745 0.00000 0.00000 0.00003 0.00003 1.86748 A43 2.10328 0.00000 0.00000 0.00001 0.00001 2.10329 A44 1.90271 0.00000 0.00000 0.00001 0.00001 1.90272 A45 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A46 2.35204 0.00000 0.00000 0.00000 0.00000 2.35203 A47 1.90273 0.00000 0.00000 0.00000 0.00000 1.90272 A48 2.02841 0.00000 0.00000 -0.00002 -0.00002 2.02839 A49 2.35201 0.00000 0.00000 0.00002 0.00002 2.35203 D1 -2.95365 0.00000 0.00000 0.00008 0.00008 -2.95357 D2 0.58775 0.00000 0.00000 0.00002 0.00002 0.58778 D3 -1.14990 0.00000 0.00000 0.00003 0.00003 -1.14986 D4 0.01841 0.00000 0.00000 0.00004 0.00004 0.01845 D5 -2.72337 0.00000 0.00000 -0.00002 -0.00002 -2.72339 D6 1.82217 0.00000 0.00000 -0.00001 -0.00001 1.82216 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.97272 0.00000 0.00000 0.00001 0.00001 2.97273 D9 -2.97277 0.00000 0.00000 0.00004 0.00004 -2.97273 D10 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D11 -0.56212 0.00000 0.00000 -0.00008 -0.00008 -0.56220 D12 -2.72204 0.00000 0.00000 -0.00010 -0.00010 -2.72214 D13 1.54493 0.00000 0.00000 -0.00009 -0.00009 1.54484 D14 2.96494 0.00000 0.00000 -0.00014 -0.00014 2.96480 D15 0.80502 0.00000 0.00000 -0.00016 -0.00016 0.80486 D16 -1.21119 0.00000 0.00000 -0.00015 -0.00015 -1.21134 D17 1.19456 0.00000 0.00000 -0.00010 -0.00010 1.19446 D18 -0.96536 0.00000 0.00000 -0.00012 -0.00012 -0.96548 D19 -2.98157 0.00000 0.00000 -0.00011 -0.00011 -2.98168 D20 1.00406 0.00000 0.00000 -0.00004 -0.00004 1.00402 D21 -3.05057 0.00000 0.00000 -0.00007 -0.00007 -3.05064 D22 -0.94291 0.00000 0.00000 -0.00007 -0.00007 -0.94299 D23 3.12729 0.00000 0.00000 -0.00001 -0.00001 3.12728 D24 -0.92735 0.00000 0.00000 -0.00004 -0.00004 -0.92739 D25 1.18031 0.00000 0.00000 -0.00004 -0.00004 1.18027 D26 -1.10674 0.00000 0.00000 0.00000 0.00000 -1.10674 D27 1.12182 0.00000 0.00000 -0.00003 -0.00003 1.12178 D28 -3.05371 0.00000 0.00000 -0.00004 -0.00004 -3.05374 D29 2.95355 0.00000 0.00000 0.00003 0.00003 2.95357 D30 -0.01846 0.00000 0.00000 0.00001 0.00001 -0.01845 D31 -0.58779 0.00000 0.00000 0.00001 0.00001 -0.58778 D32 2.72338 0.00000 0.00000 0.00000 0.00000 2.72339 D33 1.14983 0.00000 0.00000 0.00004 0.00004 1.14986 D34 -1.82219 0.00000 0.00000 0.00003 0.00003 -1.82216 D35 2.72220 0.00000 0.00000 -0.00005 -0.00005 2.72214 D36 -1.54479 0.00000 0.00000 -0.00005 -0.00005 -1.54484 D37 0.56228 0.00000 0.00000 -0.00007 -0.00007 0.56220 D38 -0.80480 0.00000 0.00000 -0.00006 -0.00006 -0.80486 D39 1.21140 0.00000 0.00000 -0.00006 -0.00006 1.21134 D40 -2.96472 0.00000 0.00000 -0.00008 -0.00008 -2.96480 D41 0.96555 0.00000 0.00000 -0.00007 -0.00007 0.96548 D42 2.98175 0.00000 0.00000 -0.00007 -0.00007 2.98168 D43 -1.19437 0.00000 0.00000 -0.00009 -0.00009 -1.19446 D44 -1.00398 0.00000 0.00000 -0.00004 -0.00004 -1.00402 D45 3.05068 0.00000 0.00000 -0.00004 -0.00004 3.05064 D46 0.94304 0.00000 0.00000 -0.00005 -0.00005 0.94299 D47 -3.12723 0.00000 0.00000 -0.00004 -0.00004 -3.12728 D48 0.92743 0.00000 0.00000 -0.00005 -0.00005 0.92739 D49 -1.18021 0.00000 0.00000 -0.00006 -0.00006 -1.18027 D50 1.10676 0.00000 0.00000 -0.00003 -0.00003 1.10674 D51 -1.12175 0.00000 0.00000 -0.00003 -0.00003 -1.12178 D52 3.05378 0.00000 0.00000 -0.00004 -0.00004 3.05374 D53 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D54 2.16113 0.00000 0.00000 0.00011 0.00011 2.16125 D55 -2.09114 0.00000 0.00000 0.00011 0.00011 -2.09103 D56 -2.16133 0.00000 0.00000 0.00009 0.00009 -2.16125 D57 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D58 2.03081 0.00000 0.00000 0.00009 0.00009 2.03091 D59 2.09093 0.00000 0.00000 0.00010 0.00010 2.09103 D60 -2.03102 0.00000 0.00000 0.00011 0.00011 -2.03091 D61 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D62 -0.00921 0.00000 0.00000 0.00000 0.00000 -0.00921 D63 3.12437 0.00000 0.00000 -0.00002 -0.00002 3.12435 D64 0.00920 0.00000 0.00000 0.00001 0.00001 0.00921 D65 -3.12437 0.00000 0.00000 0.00002 0.00002 -3.12435 D66 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D67 -1.77242 0.00000 0.00000 0.00013 0.00013 -1.77228 D68 1.86259 0.00000 0.00000 0.00006 0.00006 1.86265 D69 1.77226 0.00000 0.00000 0.00002 0.00002 1.77228 D70 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D71 -2.64829 0.00000 0.00000 0.00004 0.00004 -2.64825 D72 -1.86266 0.00000 0.00000 0.00000 0.00000 -1.86265 D73 2.64816 0.00000 0.00000 0.00009 0.00009 2.64825 D74 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D75 -1.94921 0.00000 0.00000 0.00000 0.00000 -1.94921 D76 1.20251 0.00000 0.00000 0.00003 0.00003 1.20254 D77 0.00568 0.00000 0.00000 -0.00002 -0.00002 0.00566 D78 -3.12579 0.00000 0.00000 0.00001 0.00001 -3.12578 D79 2.68738 0.00000 0.00000 -0.00003 -0.00003 2.68735 D80 -0.44408 0.00000 0.00000 0.00000 0.00000 -0.44409 D81 1.94919 0.00000 0.00000 0.00002 0.00002 1.94921 D82 -1.20254 0.00000 0.00000 0.00000 0.00000 -1.20254 D83 -0.00564 0.00000 0.00000 -0.00002 -0.00002 -0.00566 D84 3.12581 0.00000 0.00000 -0.00004 -0.00004 3.12578 D85 -2.68727 0.00000 0.00000 -0.00008 -0.00008 -2.68735 D86 0.44419 0.00000 0.00000 -0.00010 -0.00010 0.44409 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000238 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-1.671785D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3972 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1024 -DE/DX = 0.0 ! ! R5 R(2,12) 1.4905 -DE/DX = 0.0 ! ! R6 R(2,17) 2.1623 -DE/DX = 0.0 ! ! R7 R(3,4) 1.393 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1024 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4905 -DE/DX = 0.0 ! ! R10 R(3,16) 2.1624 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1006 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1224 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1261 -DE/DX = 0.0 ! ! R14 R(9,12) 1.523 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1224 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1261 -DE/DX = 0.0 ! ! R17 R(15,20) 1.409 -DE/DX = 0.0 ! ! R18 R(15,22) 1.409 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4085 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0929 -DE/DX = 0.0 ! ! R21 R(16,20) 1.4892 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0929 -DE/DX = 0.0 ! ! R23 R(17,22) 1.4892 -DE/DX = 0.0 ! ! R24 R(20,21) 1.2206 -DE/DX = 0.0 ! ! R25 R(22,23) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.216 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7311 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3295 -DE/DX = 0.0 ! ! A4 A(1,2,8) 119.9704 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.9235 -DE/DX = 0.0 ! ! A6 A(1,2,17) 96.7509 -DE/DX = 0.0 ! ! A7 A(8,2,12) 116.2565 -DE/DX = 0.0 ! ! A8 A(8,2,17) 98.0408 -DE/DX = 0.0 ! ! A9 A(12,2,17) 94.8359 -DE/DX = 0.0 ! ! A10 A(4,3,7) 119.9723 -DE/DX = 0.0 ! ! A11 A(4,3,9) 119.9211 -DE/DX = 0.0 ! ! A12 A(4,3,16) 96.7499 -DE/DX = 0.0 ! ! A13 A(7,3,9) 116.2582 -DE/DX = 0.0 ! ! A14 A(7,3,16) 98.0393 -DE/DX = 0.0 ! ! A15 A(9,3,16) 94.8352 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.2166 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.3281 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.7314 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.0821 -DE/DX = 0.0 ! ! A20 A(3,9,11) 107.4553 -DE/DX = 0.0 ! ! A21 A(3,9,12) 113.5603 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.4393 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.944 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.0792 -DE/DX = 0.0 ! ! A25 A(2,12,9) 113.5585 -DE/DX = 0.0 ! ! A26 A(2,12,13) 110.0828 -DE/DX = 0.0 ! ! A27 A(2,12,14) 107.4567 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.9446 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.0787 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.439 -DE/DX = 0.0 ! ! A31 A(20,15,22) 107.9648 -DE/DX = 0.0 ! ! A32 A(3,16,17) 107.5786 -DE/DX = 0.0 ! ! A33 A(3,16,18) 88.6203 -DE/DX = 0.0 ! ! A34 A(3,16,20) 100.0191 -DE/DX = 0.0 ! ! A35 A(17,16,18) 126.1479 -DE/DX = 0.0 ! ! A36 A(17,16,20) 106.9998 -DE/DX = 0.0 ! ! A37 A(18,16,20) 120.5093 -DE/DX = 0.0 ! ! A38 A(2,17,16) 107.5754 -DE/DX = 0.0 ! ! A39 A(2,17,19) 88.6249 -DE/DX = 0.0 ! ! A40 A(2,17,22) 100.0225 -DE/DX = 0.0 ! ! A41 A(16,17,19) 126.1487 -DE/DX = 0.0 ! ! A42 A(16,17,22) 106.997 -DE/DX = 0.0 ! ! A43 A(19,17,22) 120.5088 -DE/DX = 0.0 ! ! A44 A(15,20,16) 109.0174 -DE/DX = 0.0 ! ! A45 A(15,20,21) 116.2187 -DE/DX = 0.0 ! ! A46 A(16,20,21) 134.7617 -DE/DX = 0.0 ! ! A47 A(15,22,17) 109.0181 -DE/DX = 0.0 ! ! A48 A(15,22,23) 116.2192 -DE/DX = 0.0 ! ! A49 A(17,22,23) 134.7604 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -169.2318 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 33.6758 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) -65.8842 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 1.055 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -156.0374 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 104.4026 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 170.3244 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -170.3273 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0029 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -32.2071 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) -155.9614 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) 88.5181 -DE/DX = 0.0 ! ! D14 D(8,2,12,9) 169.8785 -DE/DX = 0.0 ! ! D15 D(8,2,12,13) 46.1242 -DE/DX = 0.0 ! ! D16 D(8,2,12,14) -69.3963 -DE/DX = 0.0 ! ! D17 D(17,2,12,9) 68.4432 -DE/DX = 0.0 ! ! D18 D(17,2,12,13) -55.3112 -DE/DX = 0.0 ! ! D19 D(17,2,12,14) -170.8317 -DE/DX = 0.0 ! ! D20 D(1,2,17,16) 57.5284 -DE/DX = 0.0 ! ! D21 D(1,2,17,19) -174.7851 -DE/DX = 0.0 ! ! D22 D(1,2,17,22) -54.025 -DE/DX = 0.0 ! ! D23 D(8,2,17,16) 179.1803 -DE/DX = 0.0 ! ! D24 D(8,2,17,19) -53.1331 -DE/DX = 0.0 ! ! D25 D(8,2,17,22) 67.627 -DE/DX = 0.0 ! ! D26 D(12,2,17,16) -63.4113 -DE/DX = 0.0 ! ! D27 D(12,2,17,19) 64.2753 -DE/DX = 0.0 ! ! D28 D(12,2,17,22) -174.9646 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 169.2259 -DE/DX = 0.0 ! ! D30 D(7,3,4,6) -1.0579 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) -33.6779 -DE/DX = 0.0 ! ! D32 D(9,3,4,6) 156.0383 -DE/DX = 0.0 ! ! D33 D(16,3,4,1) 65.8801 -DE/DX = 0.0 ! ! D34 D(16,3,4,6) -104.4036 -DE/DX = 0.0 ! ! D35 D(4,3,9,10) 155.9703 -DE/DX = 0.0 ! ! D36 D(4,3,9,11) -88.5099 -DE/DX = 0.0 ! ! D37 D(4,3,9,12) 32.216 -DE/DX = 0.0 ! ! D38 D(7,3,9,10) -46.1115 -DE/DX = 0.0 ! ! D39 D(7,3,9,11) 69.4083 -DE/DX = 0.0 ! ! D40 D(7,3,9,12) -169.8658 -DE/DX = 0.0 ! ! D41 D(16,3,9,10) 55.3221 -DE/DX = 0.0 ! ! D42 D(16,3,9,11) 170.8419 -DE/DX = 0.0 ! ! D43 D(16,3,9,12) -68.4322 -DE/DX = 0.0 ! ! D44 D(4,3,16,17) -57.524 -DE/DX = 0.0 ! ! D45 D(4,3,16,18) 174.7914 -DE/DX = 0.0 ! ! D46 D(4,3,16,20) 54.032 -DE/DX = 0.0 ! ! D47 D(7,3,16,17) -179.1773 -DE/DX = 0.0 ! ! D48 D(7,3,16,18) 53.1381 -DE/DX = 0.0 ! ! D49 D(7,3,16,20) -67.6213 -DE/DX = 0.0 ! ! D50 D(9,3,16,17) 63.4129 -DE/DX = 0.0 ! ! D51 D(9,3,16,18) -64.2717 -DE/DX = 0.0 ! ! D52 D(9,3,16,20) 174.9689 -DE/DX = 0.0 ! ! D53 D(3,9,12,2) -0.0058 -DE/DX = 0.0 ! ! D54 D(3,9,12,13) 123.8238 -DE/DX = 0.0 ! ! D55 D(3,9,12,14) -119.8134 -DE/DX = 0.0 ! ! D56 D(10,9,12,2) -123.8353 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -0.0057 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 116.3571 -DE/DX = 0.0 ! ! D59 D(11,9,12,2) 119.8016 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -116.3689 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -0.0061 -DE/DX = 0.0 ! ! D62 D(22,15,20,16) -0.5278 -DE/DX = 0.0 ! ! D63 D(22,15,20,21) 179.0129 -DE/DX = 0.0 ! ! D64 D(20,15,22,17) 0.5271 -DE/DX = 0.0 ! ! D65 D(20,15,22,23) -179.0133 -DE/DX = 0.0 ! ! D66 D(3,16,17,2) -0.0025 -DE/DX = 0.0 ! ! D67 D(3,16,17,19) -101.552 -DE/DX = 0.0 ! ! D68 D(3,16,17,22) 106.7188 -DE/DX = 0.0 ! ! D69 D(18,16,17,2) 101.543 -DE/DX = 0.0 ! ! D70 D(18,16,17,19) -0.0065 -DE/DX = 0.0 ! ! D71 D(18,16,17,22) -151.7357 -DE/DX = 0.0 ! ! D72 D(20,16,17,2) -106.7224 -DE/DX = 0.0 ! ! D73 D(20,16,17,19) 151.7281 -DE/DX = 0.0 ! ! D74 D(20,16,17,22) -0.0011 -DE/DX = 0.0 ! ! D75 D(3,16,20,15) -111.6816 -DE/DX = 0.0 ! ! D76 D(3,16,20,21) 68.8987 -DE/DX = 0.0 ! ! D77 D(17,16,20,15) 0.3252 -DE/DX = 0.0 ! ! D78 D(17,16,20,21) -179.0945 -DE/DX = 0.0 ! ! D79 D(18,16,20,15) 153.9756 -DE/DX = 0.0 ! ! D80 D(18,16,20,21) -25.4441 -DE/DX = 0.0 ! ! D81 D(2,17,22,15) 111.6805 -DE/DX = 0.0 ! ! D82 D(2,17,22,23) -68.9002 -DE/DX = 0.0 ! ! D83 D(16,17,22,15) -0.3234 -DE/DX = 0.0 ! ! D84 D(16,17,22,23) 179.0959 -DE/DX = 0.0 ! ! D85 D(19,17,22,15) -153.9692 -DE/DX = 0.0 ! ! D86 D(19,17,22,23) 25.4501 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-149|Freq|RAM1|ZDO|C10H10O3|KWL11|18-Mar-201 4|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Ti tle Card Required||0,1|C,-2.1671943411,-2.4402406338,0.03891922|C,-0.8 140117007,-2.5953256777,0.3312574791|C,-1.8233305682,-0.0777768051,0.2 229272346|C,-2.6867064664,-1.1443816391,-0.0168386145|H,-2.7716155716, -3.2962959673,-0.2975695221|H,-3.7044099147,-0.9695321113,-0.397732782 |H,-2.1512901058,0.9538207394,0.0144691628|H,-0.3336746215,-3.58006297 17,0.2096403965|C,-0.7060038276,-0.2302798903,1.1976260734|H,0.1127425 51,0.5007261568,0.9628209014|H,-1.1029106002,0.0511427606,2.2132065063 |C,-0.1396731383,-1.6427295703,1.2583516982|H,0.9637967722,-1.62190435 34,1.053977309|H,-0.2627200748,-2.0440313077,2.303317131|O,-1.71744312 78,-1.6436550673,-3.1452880076|C,-0.5806965469,-0.3589448367,-1.524260 614|C,-0.0570240075,-1.6652686938,-1.468063452|H,-0.0502935423,0.56006 2205,-1.2623502411|H,0.9527892863,-1.9421099368,-1.1548055575|C,-1.623 454719,-0.3532406743,-2.5874647245|O,-2.3671761325,0.4928430491,-3.057 3666179|C,-0.7760884636,-2.4671561437,-2.4965369009|O,-0.7168042992,-3 .6243201206,-2.8802609082||Version=EM64W-G09RevD.01|State=1-A|HF=-0.05 15048|RMSD=7.414e-010|RMSF=5.863e-006|ZeroPoint=0.1849991|Thermal=0.19 51882|Dipole=1.0101987,0.4973578,2.1488488|DipoleDeriv=0.0004793,0.050 1454,-0.4292858,-0.0870233,-0.1897582,0.340074,-0.060106,0.1796367,-0. 3776515,-0.0960414,-0.187538,0.5340964,-0.0132504,-0.1129395,0.1191747 ,0.1498867,-0.0610508,0.0094956,-0.2200058,0.1299688,0.4535708,-0.0775 712,0.0273806,0.2797242,0.0654131,0.1503347,-0.0066654,-0.1088832,0.02 72472,-0.0703208,0.1865592,-0.1348058,-0.5552318,0.0748195,-0.1886344, -0.3233816,0.1233275,0.0868591,-0.0342269,0.0946133,0.166373,-0.017215 6,0.0000558,0.0059847,0.1526501,0.2353336,-0.0242989,-0.0324827,-0.028 7962,0.0545218,-0.0048111,0.0087739,0.0022802,0.152487,0.0609429,-0.04 00913,-0.0415334,-0.0479712,0.1847893,0.0319677,-0.0136746,-0.0359841, 0.0487644,0.0771648,-0.0644951,-0.0023977,-0.0565989,0.166266,-0.06225 25,-0.0297851,0.0058892,0.0510652,-0.0120053,0.0218489,-0.0100744,-0.0 148133,-0.0812338,-0.0233562,-0.0261136,-0.0513207,-0.0324772,0.036699 2,0.013018,-0.0026333,0.0196523,0.0437879,0.0086496,0.0104698,0.013637 3,0.0277702,0.0344466,-0.0293764,-0.0411645,0.0029268,0.0485155,0.0305 105,-0.0116384,0.0051338,0.0685373,-0.0391319,0.0137107,-0.0247111,0.0 482397,-0.0493926,0.0126065,-0.0582686,0.0206806,-0.0371741,0.0557435, -0.0005574,0.0049447,-0.0060557,0.0233102,-0.0079253,0.0183186,-0.0022 946,0.0292014,0.0283719,0.0093375,-0.0106468,-0.0214298,0.0504782,-0.0 49814,-0.0044938,-0.0101446,0.0726494,-0.5304874,0.3844639,-0.2917474, 0.389309,-1.3680729,-0.0744033,-0.1796288,-0.0294161,-0.5307068,0.0426 485,-0.0874193,-0.6296288,-0.1609884,-0.3238559,0.4078116,-0.10435,0.1 010593,-0.1711507,-0.2504125,0.1429449,-0.1878715,0.2460401,-0.0898674 ,-0.7289826,-0.0265854,-0.146996,-0.1117456,0.1092126,0.0633764,-0.020 0002,0.0917811,0.2075067,-0.0173017,0.026231,0.0380908,0.0336718,0.232 762,-0.0397275,-0.0176023,-0.062982,0.0819441,-0.0067871,0.0559915,-0. 0141511,0.035677,0.5744485,-0.5414147,0.8410302,-0.4661017,1.708718,-0 .1089901,0.1693139,-0.0586175,1.061903,-0.5646758,0.4657081,-0.4277834 ,0.2622947,-0.9519939,0.2800292,-0.1989709,0.2619246,-0.6164236,0.5933 52,-0.4692514,0.5558819,-0.5925281,1.726747,0.5935696,0.1124527,0.0961 529,1.0248589,-0.3832931,0.0755685,-0.1154591,0.2947204,-1.1884854,-0. 4470588,0.0218208,-0.2822158,-0.5612881|Polar=88.0963499,-13.3431559,1 16.2349807,1.9695461,-0.2053135,98.4768289|HyperPolar=-12.0225942,-26. 1952978,8.3644866,33.5492087,-17.6012846,-32.0049257,65.9924951,175.89 66275,24.6101359,-910.5030098|PG=C01 [X(C10H10O3)]|NImag=1||0.71088651 ,-0.00698042,0.76257574,0.15791069,0.06494504,0.21230741,-0.38512718,- 0.02418068,-0.07700890,0.69236005,0.08240574,-0.09626324,0.00973183,-0 .13459625,0.58010723,-0.14723954,0.03559249,-0.08646244,0.24078542,0.1 5492234,0.26518308,0.08233121,-0.06829462,0.01463521,-0.06617103,-0.01 672347,0.03593425,0.48756321,0.01624928,-0.11060003,-0.00326295,-0.026 11285,-0.01686813,0.01351775,0.08206392,0.77362556,-0.03744873,0.02637 383,0.00092593,0.03618769,0.01388132,-0.02645253,0.28246902,0.01931699 ,0.27651245,-0.13997890,0.16262851,-0.01228444,-0.03545981,0.05404154, -0.01403140,-0.21453887,-0.20292746,-0.07099250,0.71864088,0.03164675, -0.34474282,-0.00918161,0.14129305,0.00523711,-0.04108869,-0.09224421, -0.27644205,-0.11623351,-0.01429691,0.75113663,-0.01963628,0.02321861, -0.07215537,-0.00321254,0.01377109,0.00288102,-0.04613412,-0.05225985, -0.07692409,0.17571033,0.02189739,0.21604106,-0.12322320,-0.11668231,- 0.04363292,-0.02682632,-0.02175966,-0.01611366,0.00039451,0.00216430,- 0.00224215,0.00790021,0.00466857,0.00200537,0.14508470,-0.11841276,-0. 20294142,-0.06584931,-0.00388193,0.00309899,-0.00223111,0.00235872,-0. 00226966,-0.00065958,-0.01103656,-0.03742312,-0.00909863,0.13034718,0. 23955993,-0.03950842,-0.06978779,-0.06608271,-0.01471460,-0.00661384,0 .00464791,-0.00421938,-0.00155681,0.00616939,-0.00141359,0.00190766,0. 00523915,0.05869939,0.07596588,0.05390793,-0.01670468,0.01455331,-0.00 657461,0.00157393,0.00120432,-0.00231056,-0.02451604,-0.00625973,-0.01 364417,-0.27383728,0.03757633,-0.08621613,0.00020868,0.00019932,0.0005 6980,0.31439319,0.03028096,-0.01205393,0.01014895,0.00083732,-0.003414 81,-0.00033787,-0.02410712,0.00050920,-0.00994790,0.03949098,-0.044489 48,0.01696852,0.00040464,-0.00035362,0.00021456,-0.04521576,0.06198434 ,-0.00260835,-0.00063946,0.00447334,-0.00433897,-0.00104678,0.00613613 ,-0.01433607,-0.00528142,0.00492740,-0.08608979,0.02261261,-0.07392367 ,0.00057509,0.00017911,-0.00124174,0.10629082,-0.01622838,0.06217924,- 0.00244532,-0.00100473,-0.00340301,0.00072218,0.00053672,-0.00121839,- 0.05965197,0.07879080,-0.01865444,0.00602874,-0.02116134,0.00112017,0. 00032684,-0.00052064,0.00017499,-0.00023344,-0.00048561,0.00089978,0.0 7381877,-0.00134500,-0.00202649,0.00007583,-0.00081065,-0.00012089,0.0 0089660,0.07339527,-0.27726538,0.04930956,-0.00061427,-0.03337036,0.00 238487,0.00022242,-0.00034216,-0.00006825,-0.00036832,-0.00014316,-0.0 0022276,-0.08236363,0.32003678,-0.00024143,-0.00113594,0.00494845,-0.0 0033576,-0.00104339,0.00064576,-0.01745004,0.04712221,-0.04221575,-0.0 0003199,-0.00150525,0.00456864,0.00004734,0.00010916,-0.00033087,0.000 56425,-0.00026170,-0.00129198,0.02742895,-0.05544740,0.04662198,-0.023 61969,0.03046282,-0.00064005,-0.08839437,0.10479039,0.01140798,0.00022 106,-0.00028114,-0.00025606,-0.00331226,-0.00053861,-0.00262350,-0.000 63908,0.00005506,0.00051430,-0.00014642,0.00071819,0.00003199,-0.00012 327,0.00009091,0.00008595,0.10979357,0.00978023,-0.00359646,-0.0000501 2,0.11019300,-0.25506220,-0.02943459,0.00106960,0.00034884,-0.00143690 ,-0.00000105,-0.00114977,-0.00195582,-0.00008783,0.00033245,0.00066008 ,-0.00002669,0.00013342,0.00013508,-0.00017258,-0.00001357,0.00033325, -0.12160726,0.29198022,-0.00262904,0.00257855,0.00444212,0.01036643,-0 .02718100,-0.03566517,-0.00105858,0.00053506,0.00067800,-0.00120659,0. 00109199,0.00493845,0.00025438,0.00046048,-0.00136192,0.00011740,-0.00 005930,-0.00033321,0.00031350,-0.00020600,-0.00038115,-0.00753035,0.03 718447,0.03869730,-0.00782266,0.00427466,0.00015289,0.01349802,-0.0070 4346,0.00127733,-0.18845358,0.02387648,-0.11491829,-0.03653596,-0.0249 6678,-0.02619933,-0.00007505,0.00006330,0.00018322,0.00025651,-0.00136 768,-0.00305122,-0.01032944,0.00839355,-0.01427244,-0.00027587,-0.0008 4764,-0.00243751,0.57411651,0.00070792,-0.00168970,-0.00109392,0.00048 212,-0.04397088,-0.01561688,0.01734393,-0.07099595,0.01592102,-0.02437 527,0.00212884,-0.01764232,0.00004151,-0.00001169,0.00033036,-0.001555 08,-0.00214506,0.00072374,0.02062773,-0.00563740,0.01829598,-0.0012702 2,-0.00083535,-0.00041489,-0.00018923,0.56093049,0.00660140,-0.0051152 5,-0.00046429,-0.00196863,-0.02519138,0.00491865,-0.12661342,0.0122527 6,-0.14853017,-0.01936652,0.00149984,-0.00704950,0.00021549,0.00010689 ,-0.00071119,-0.00047711,-0.00000230,0.00326433,-0.01117750,0.00674409 ,-0.00500246,-0.00115121,-0.00111098,-0.00164507,0.04116225,-0.0006556 3,0.53260482,-0.00048704,0.00047901,0.00008221,-0.00009748,0.00104168, -0.00031770,-0.02867011,-0.01576889,-0.00634430,-0.00201825,-0.0001096 7,-0.00158019,-0.00001772,-0.00001081,0.00007072,-0.00011377,-0.000358 59,-0.00034739,-0.00058024,0.00012016,-0.00025019,0.00012529,0.0001194 4,0.00012420,-0.16676308,-0.11312643,0.03786112,0.20350503,0.00029816, -0.00010286,0.00005089,0.00083884,-0.00164859,0.00033909,-0.00734488,0 .00189998,-0.00410758,0.00018331,0.00082823,0.00088439,0.00002102,0.00 000071,-0.00006831,0.00000930,0.00006240,-0.00002492,0.00032894,0.0001 8114,0.00009393,-0.00019083,-0.00025504,-0.00012972,-0.11194073,-0.138 86644,0.03372962,0.13331229,0.17079660,-0.00045081,0.00043533,0.000048 07,0.00038543,0.00009507,-0.00042363,-0.01887057,-0.01032458,0.0011391 8,-0.00222810,-0.00004890,-0.00133520,-0.00001829,-0.00000716,0.000052 63,-0.00018790,-0.00041424,-0.00028951,-0.00011369,0.00001055,-0.00000 840,0.00001404,-0.00001178,-0.00002141,0.03939166,0.03442483,-0.048565 60,-0.04077181,-0.04038255,0.05974480,0.00124095,-0.00068906,-0.000070 64,-0.00154112,0.00033524,-0.00001223,0.00244775,-0.00366477,-0.019246 79,-0.00043374,0.00178302,-0.00089008,-0.00000105,0.00003464,-0.000063 22,-0.00012625,-0.00010428,0.00064790,-0.00017943,0.00011437,-0.000199 31,0.00004473,0.00013403,0.00019993,-0.06740207,0.01922936,0.07442591, -0.01183132,-0.00203143,0.02351051,0.08018516,-0.00035249,0.00022632,0 .00014042,0.00122972,-0.00154493,0.00079247,-0.00105101,0.00456910,-0. 00252801,0.00001047,-0.00037618,0.00019888,0.00002025,0.00000067,-0.00 005136,0.00002126,0.00003154,-0.00009718,0.00015531,-0.00005806,0.0000 9782,-0.00002993,-0.00004017,-0.00061272,0.01893070,-0.05015392,-0.049 71432,-0.00896747,0.00389489,0.01345525,-0.02819566,0.06637838,0.00135 019,-0.00096739,0.00010728,-0.00109292,0.00015500,0.00026583,-0.009184 99,-0.00552508,-0.03438077,0.00046828,0.00252339,-0.00020368,-0.000006 31,0.00000982,-0.00003471,-0.00012723,-0.00000119,0.00047179,-0.000212 54,0.00023441,-0.00024746,0.00004751,0.00006232,0.00008782,0.07752645, -0.05217924,-0.22823164,0.01272865,0.00230606,-0.01213118,-0.08680640, 0.06162813,0.27756278,-0.04142804,-0.01972976,-0.03077674,-0.10738195, -0.06513605,-0.06634089,-0.01626825,0.03123832,-0.01282535,-0.00243009 ,-0.00524661,-0.00031454,-0.00228058,0.00104280,-0.00195643,-0.0000107 0,-0.00001878,0.00038380,-0.00149140,-0.00003352,-0.00204890,0.0064222 7,0.00363622,0.00236830,-0.09423099,0.05937559,-0.00167129,0.00684124, -0.01446360,0.00045016,-0.00322911,0.01689839,0.00566166,0.56587779,-0 .01924361,0.00673384,-0.00697221,-0.05960102,-0.16161322,-0.09182633,0 .02321284,-0.01096413,0.01403808,-0.00133273,-0.00639890,0.00129702,0. 00139855,0.00026014,-0.00236910,-0.00000129,-0.00010070,-0.00015739,0. 00046232,0.00037648,-0.00152293,-0.00867267,-0.02492064,-0.02187479,0. 05818695,-0.21717954,0.00607112,0.00155457,-0.03415216,0.00315365,0.01 153579,-0.01999973,-0.00901602,0.00797319,0.57151131,-0.01260756,-0.01 609255,-0.00675653,-0.07778305,-0.09743255,-0.13900670,-0.02121256,0.0 1894978,0.00168349,0.00129315,0.00854895,-0.00114623,-0.00061670,-0.00 007428,0.00339611,0.00025143,0.00002593,-0.00068675,-0.00163414,-0.000 14487,-0.00164126,-0.00246253,-0.01101887,-0.00247296,-0.00211766,0.00 731375,-0.06769128,-0.00076841,0.00793322,0.00396542,0.01088294,-0.023 75522,-0.00199558,0.02982453,0.02631560,0.53027798,-0.00056236,-0.0012 6624,-0.00041777,-0.02480074,-0.01091426,-0.00740650,0.00009243,0.0006 2173,-0.00002691,0.00008192,-0.00027434,0.00011627,-0.00018394,0.00007 929,-0.00027220,-0.00000338,0.00000684,0.00000187,-0.00009144,0.000035 75,-0.00000431,0.00001213,-0.00029172,-0.00009426,-0.01932445,0.013102 37,0.00326854,0.00040910,0.00038708,-0.00013910,-0.00019774,0.00068469 ,-0.00023935,-0.26873713,-0.00474689,0.04463998,0.32425374,-0.00163399 ,-0.00081303,-0.00181961,-0.02042198,-0.00168168,-0.00181749,0.0008688 5,-0.00185727,-0.00033263,-0.00012206,-0.00071575,0.00007323,-0.000287 15,0.00014631,-0.00026334,-0.00002967,-0.00000614,0.00010179,0.0003402 8,-0.00002279,0.00018980,-0.00049206,-0.00042930,-0.00022431,0.0290176 1,-0.00863498,-0.00446842,0.00114025,-0.00119978,0.00014567,0.00054550 ,-0.00181255,0.00003321,-0.00579580,-0.03952121,0.00098239,0.00624862, 0.05343275,-0.00150670,-0.00158243,-0.00114966,-0.02009269,-0.00571131 ,0.00085163,0.00029649,0.00032286,-0.00040410,-0.00001597,-0.00057802, 0.00009184,-0.00039848,0.00013932,-0.00030328,-0.00001770,-0.00000291, 0.00004515,-0.00002530,0.00001940,-0.00003694,-0.00003801,-0.00006368, 0.00000958,-0.00033594,-0.00064359,0.00461432,-0.00008789,-0.00006272, 0.00051895,-0.00016433,0.00023069,-0.00004201,0.04630936,0.00157042,-0 .04593634,-0.05015222,0.00162198,0.05636059,0.00044256,-0.00094671,-0. 00041859,0.00184327,-0.00065303,-0.01459538,-0.00075631,0.00047401,0.0 0047387,0.00022710,0.00065331,0.00000095,-0.00010129,0.00001708,0.0003 8473,0.00002948,-0.00001487,-0.00007840,0.00006227,-0.00006224,-0.0002 7505,0.00001504,-0.00004210,-0.00006600,0.00329569,0.00942040,-0.00908 132,-0.00034869,0.00085173,-0.00003198,0.00039789,0.00072554,-0.000312 46,-0.04146634,-0.01047577,0.02593087,-0.01093481,-0.00928488,0.027097 91,0.04685002,0.00099026,-0.00146078,-0.00063674,-0.00260476,0.0046678 5,-0.01446721,-0.00051699,-0.00241822,-0.00039742,0.00038987,0.0013355 3,-0.00022982,-0.00016263,0.00003199,0.00054633,0.00000551,-0.00002895 ,-0.00000689,0.00011003,-0.00000879,0.00059161,-0.00007988,-0.00028947 ,-0.00020808,0.00412770,-0.02345743,0.02641100,0.00070154,-0.00167999, -0.00013801,0.00090813,-0.00132054,0.00057172,-0.01002172,-0.06510547, 0.07501282,-0.00349965,0.00279953,0.00533349,0.00928489,0.08668650,0.0 0203147,-0.00143425,0.00000455,-0.00922162,-0.00528017,-0.03387528,-0. 00067788,-0.00065486,0.00035337,0.00028529,0.00156137,0.00001234,-0.00 009817,-0.00005398,0.00044634,0.00000372,-0.00001234,-0.00003561,0.000 06866,-0.00000684,0.00003898,0.00002170,-0.00031464,-0.00021031,-0.002 27946,0.01230484,-0.00506302,-0.00021186,-0.00004269,-0.00002321,0.000 08763,-0.00044554,0.00086324,0.02644151,0.07892465,-0.23921608,0.01112 913,0.00575758,-0.01193272,-0.02788702,-0.09014964,0.29059096,-0.00125 979,0.00028863,0.00064041,-0.00050107,-0.00085314,0.00000095,0.0024744 8,0.00084315,-0.00242899,-0.00021218,-0.00185685,0.00073968,-0.0001580 5,0.00012235,-0.00022923,-0.00024128,-0.00003439,-0.00065525,-0.000210 62,0.00013196,0.00003923,0.00002778,-0.00005693,0.00019368,-0.00015699 ,-0.00002083,0.00013608,0.00003108,0.00004321,-0.00000042,0.00011026,0 .00002009,0.00003172,0.00014822,0.00007555,-0.00040045,0.00009109,0.00 000362,0.00001993,0.00000744,-0.00012742,-0.00004784,0.30597888,-0.000 71705,0.00146898,0.00020022,0.00399464,0.00220916,-0.00346541,-0.00402 848,-0.00052551,0.00253254,-0.00080702,0.00052668,0.00022334,-0.000096 43,-0.00041085,-0.00070200,0.00021190,-0.00027090,0.00037151,0.0001813 6,-0.00002792,0.00022880,-0.00012016,-0.00028807,-0.00012488,0.0004133 4,0.00004851,-0.00072498,0.00006692,0.00004722,0.00002983,-0.00023280, 0.00011502,-0.00011639,-0.00034517,-0.00019959,0.00061371,-0.00001663, -0.00001895,-0.00001393,0.00012706,0.00022533,0.00009315,-0.09248104,0 .52812355,0.00168892,-0.00081090,-0.00016236,-0.00175125,-0.00044319,0 .00146863,-0.00124873,-0.00071818,0.00122750,0.00072324,0.00164805,-0. 00026767,-0.00006678,-0.00015490,-0.00004662,-0.00017719,0.00008136,-0 .00010319,-0.00008073,0.00005811,-0.00006241,-0.00000680,-0.00008277,- 0.00004062,0.00000540,0.00000528,-0.00012134,0.00002825,0.00007234,0.0 0009410,0.00001129,0.00001654,0.00000047,0.00004120,0.00000795,-0.0001 7858,0.00007171,-0.00002423,0.00010026,0.00001042,-0.00002461,-0.00000 698,0.23245346,0.08235147,0.30974650,-0.05663788,0.04011751,-0.0070229 8,0.05778577,0.01902421,-0.04110030,0.05541870,0.02716275,-0.04549470, -0.02502354,-0.08138344,0.00108465,-0.00082753,-0.00058739,0.00221672, -0.00133377,-0.00001268,0.00272026,-0.00485184,0.00347631,0.00537290,- 0.00087042,-0.00168311,0.00229982,-0.00029745,-0.00040526,0.00915576,- 0.00025180,-0.00020347,-0.00145199,0.00061916,0.00009306,0.00041915,-0 .00191936,-0.00137483,0.00669506,-0.00029869,-0.00009123,-0.00040949,0 .00062628,0.00072716,0.00082772,-0.01003853,-0.02309009,-0.03271492,0. 38653663,0.05266767,-0.04263723,0.01266873,-0.05899745,-0.02751950,0.0 4647663,-0.05870272,-0.03366380,0.04562207,0.01109190,0.06691240,0.006 51676,0.00102643,0.00086682,-0.00245442,0.00121310,-0.00018107,-0.0027 4207,0.00575434,-0.00257301,-0.00692755,0.00046334,0.00148504,-0.00139 779,0.00232046,0.00098862,-0.00855650,0.00020728,0.00017349,-0.0002790 6,-0.00094224,0.00014205,-0.00077116,0.00225388,0.00100265,-0.00679624 ,0.00027058,0.00023080,0.00056412,-0.00063976,-0.00061677,-0.00081459, -0.02097849,-0.02652478,-0.04280439,0.04924581,0.79891767,0.04575204,- 0.03319281,0.00639016,-0.03923251,-0.00728008,0.02352414,-0.06659729,- 0.02117598,0.04296107,0.02161163,0.07096477,0.00050180,0.00026790,0.00 009967,-0.00227921,0.00118526,0.00012186,-0.00273235,0.00471401,-0.002 27331,-0.00546712,0.00051407,0.00127500,-0.00131617,0.00409647,-0.0016 1288,-0.02600367,0.00028427,-0.00019844,-0.00059799,-0.00239562,0.0006 6344,-0.00174939,0.00133735,0.00109185,-0.00593587,0.00021816,0.000128 98,0.00025696,-0.00022514,-0.00030217,-0.00042418,-0.03089084,-0.04335 979,-0.03066806,0.25973971,0.04325434,0.30153861,-0.01842364,0.0034283 9,0.00447871,-0.00079241,0.00300925,-0.00298794,-0.00183866,0.00529663 ,0.00117223,-0.00403575,-0.00432921,0.00367775,-0.00021800,-0.00000199 ,0.00015231,0.00019097,-0.00005411,-0.00001163,-0.00041710,-0.00000299 ,0.00072916,0.00080925,-0.00041672,-0.00067512,-0.00015039,0.00035333, 0.00030368,0.00003306,-0.00008286,0.00009251,0.00008768,-0.00006252,0. 00005711,0.00117098,0.00066771,0.00148512,-0.00001334,-0.00010814,-0.0 0122231,0.00001108,-0.00020815,-0.00016149,-0.03675574,0.00606286,-0.0 5398699,-0.12852225,0.14919693,-0.01015623,0.61883188,-0.08532185,0.05 476484,-0.01053024,0.08506085,0.01776837,-0.06005452,0.08160732,0.0269 9861,-0.05983965,-0.01428895,-0.09204875,-0.00712733,-0.00125217,-0.00 100043,0.00369725,-0.00173150,0.00007793,0.00308126,-0.00219510,0.0011 0566,0.00235477,-0.00259873,-0.00725311,0.00878132,-0.00342657,-0.0001 4729,0.00901086,-0.00040981,-0.00015664,-0.00067242,0.00123700,0.00002 250,0.00116506,-0.00221756,0.00049717,0.01048341,-0.00038677,-0.000068 93,-0.00085399,0.00065817,0.00068548,0.00068586,0.00407836,0.00452941, 0.00580934,0.04934837,-0.33419283,0.07041562,-0.19521271,0.57301969,0. 07056523,-0.04025868,0.00604461,-0.07062107,-0.02881701,0.04775815,-0. 04033578,-0.02198337,0.02863212,0.01099359,0.06282827,0.00320164,0.001 11242,0.00060342,-0.00302833,0.00046605,-0.00006337,-0.00250921,0.0014 4499,-0.00074587,-0.00138936,0.00222913,0.00502545,-0.00645036,0.00215 316,-0.00028304,-0.00655469,0.00027128,0.00008590,0.00031277,-0.000449 04,0.00002755,-0.00052487,0.00283028,0.00205023,-0.02698470,0.00011463 ,0.00029747,-0.00059535,-0.00127631,-0.00232416,-0.00168455,-0.0528986 9,0.00753042,-0.03500137,0.03652603,-0.03530828,-0.08938061,0.24236509 ,0.12247674,0.29508925,0.00597445,-0.00487223,0.00106992,-0.00594147,- 0.00186692,0.00405721,-0.01588300,-0.00652845,0.01344567,0.00149329,0. 00839820,0.00086564,0.00004506,0.00005799,-0.00030197,0.00007911,-0.00 000064,-0.00037498,-0.00072952,0.00022579,0.00035943,0.00008285,0.0001 1019,-0.00017809,0.00043667,-0.00012281,-0.00050087,0.00018062,-0.0000 4369,0.00020820,-0.00019368,0.00003473,-0.00014546,0.00020144,0.000099 62,-0.00073310,0.00007287,0.00006485,0.00004068,-0.00006151,-0.0000696 2,-0.00007387,-0.00040970,-0.00194799,-0.00249588,-0.09428536,-0.12848 919,-0.04779073,0.00674420,0.01748386,-0.00134310,0.11609189,-0.000100 92,0.00021301,-0.00018042,0.00085406,-0.00016970,-0.00057199,-0.004122 76,-0.00026387,0.00400982,-0.00005087,-0.00002844,-0.00003545,-0.00008 190,-0.00010588,-0.00000837,-0.00004053,0.00001964,-0.00004096,0.00032 127,0.00024327,-0.00037681,-0.00004747,-0.00010608,0.00015313,0.000073 57,-0.00013750,0.00033386,-0.00003127,0.00015618,0.00045655,-0.0000999 1,0.00006163,-0.00007472,-0.00005751,-0.00005668,0.00009763,0.00001640 ,0.00001464,0.00000350,0.00004084,-0.00000870,0.00000714,0.00073731,0. 00121830,0.00179304,-0.11676376,-0.24127704,-0.06101524,-0.00865670,-0 .03181309,-0.00604243,0.13138179,0.27423053,-0.00835760,0.00701327,-0. 00186480,0.00919762,0.00340687,-0.00610640,0.01865282,0.00729392,-0.01 218912,-0.00231973,-0.01134520,-0.00143293,-0.00020667,-0.00019206,0.0 0035623,-0.00020142,-0.00002145,0.00046663,0.00040240,0.00001043,-0.00 010753,-0.00011670,-0.00028727,0.00025160,0.00055335,0.00089146,-0.000 93925,-0.00069187,-0.00041069,-0.00211352,0.00008886,-0.00000679,0.000 13724,-0.00043655,-0.00010945,0.00117687,-0.00005691,-0.00004396,-0.00 009025,0.00011456,0.00005699,0.00012098,-0.00084241,-0.00255063,-0.002 39167,-0.04527525,-0.04420417,-0.03642650,0.00132758,-0.01277536,0.011 36135,0.04498217,0.06633803,0.05721912,0.00519600,-0.00378873,0.001082 59,-0.01468553,-0.00562545,0.01287734,-0.00404406,-0.00141494,0.002715 05,0.00076220,0.00573934,0.00030357,0.00004425,-0.00000877,-0.00031238 ,-0.00002333,-0.00001136,-0.00023543,0.00003348,0.00000801,-0.00003035 ,-0.00000213,-0.00045739,0.00003727,0.00012591,0.00001911,-0.00049714, 0.00008671,0.00000588,0.00003679,-0.00005278,0.00002437,-0.00005566,0. 00011168,0.00038517,-0.00013048,0.00013904,0.00006497,0.00052926,-0.00 010157,-0.00020674,-0.00014901,-0.00015411,0.00048213,-0.00054030,-0.0 0679996,0.00523389,-0.00608232,-0.28238877,0.07864367,-0.09004052,-0.0 0017144,0.00025466,0.00091068,0.31773931,0.00406199,-0.00292680,0.0008 5654,-0.00754230,-0.00143034,0.00538190,-0.00362927,-0.00191891,0.0028 0141,0.00049928,0.00467671,0.00039975,0.00004442,0.00004473,-0.0001971 8,0.00012973,-0.00003495,-0.00017003,0.00015665,-0.00005334,-0.0002065 3,-0.00053793,-0.00043447,0.00052917,0.00019161,-0.00000721,-0.0004841 5,0.00004555,0.00000268,0.00002003,-0.00007031,-0.00002015,-0.00004789 ,0.00028417,0.00009290,-0.00065628,-0.00003989,0.00016541,-0.00035668, -0.00005319,-0.00002557,-0.00003613,-0.00220095,0.00089574,-0.00333191 ,0.03129033,-0.01662187,0.00644478,0.06764070,-0.04754492,0.01386116,- 0.00041711,0.00012744,0.00068934,-0.07813543,0.06480882,-0.00963844,0. 00659192,-0.00223820,0.01907334,0.00666731,-0.01222167,0.00936461,0.00 354844,-0.00625427,-0.00117284,-0.01116622,-0.00111572,-0.00017688,-0. 00009278,0.00047635,-0.00030388,0.00002450,0.00035387,-0.00030156,0.00 014977,0.00024807,0.00034235,0.00028145,-0.00015681,-0.00043813,-0.000 13437,0.00120293,-0.00006981,-0.00001434,-0.00009223,0.00012262,0.0000 4931,0.00012373,0.00102838,-0.00032649,-0.00084388,-0.00071634,-0.0003 4964,-0.00208128,0.00005668,0.00007237,0.00013235,-0.00214603,0.001030 96,-0.00232488,-0.01073882,0.01238547,0.00971322,-0.07576700,0.0037795 2,-0.04205405,0.00120887,0.00001798,-0.00151048,0.09207775,-0.01970086 ,0.06499368,0.00884174,-0.00750632,0.00277104,-0.01331880,-0.00427248, 0.00884100,-0.00141036,-0.00457445,0.00057550,0.00294900,0.01052369,0. 00038574,0.00069155,0.00060843,-0.00005601,0.00056683,-0.00038202,0.00 056268,0.00032090,-0.00090430,0.00149587,0.00012666,0.00060278,-0.0006 6691,-0.00088049,0.00079041,0.00086327,-0.00011203,-0.00008764,0.00004 029,0.00049297,-0.00032865,0.00012569,0.00044231,0.00047150,-0.0016480 0,0.00000269,0.00005336,0.00010474,-0.00022411,-0.00010118,-0.00024519 ,-0.06674534,-0.04609314,-0.03497311,-0.16131927,-0.02555240,-0.093414 89,-0.03768203,0.05520439,-0.04361814,-0.01283349,-0.00472521,-0.01516 040,-0.00033857,0.00130226,-0.00189561,0.70343169,-0.00025734,-0.00085 919,-0.00008663,-0.00193706,-0.00246050,0.00306978,0.00299145,0.002262 35,0.00015691,0.00086664,-0.00196071,-0.00151136,-0.00001804,0.0000474 5,0.00095971,-0.00057098,0.00071376,-0.00025389,-0.00024741,0.00048437 ,-0.00154228,0.00015529,0.00004273,0.00008047,-0.00000543,-0.00057753, 0.00014511,-0.00002423,0.00010019,0.00000291,0.00004719,0.00003067,0.0 0005522,0.00035394,0.00023853,-0.00043181,0.00005061,-0.00004100,0.000 00583,-0.00011526,-0.00029289,-0.00008501,-0.06144786,-0.20937631,-0.1 1737887,-0.00354374,-0.06110852,0.00939776,0.04021911,-0.01919786,0.02 589267,-0.01744114,0.00171421,-0.01431568,-0.00038351,-0.00419174,-0.0 0246929,-0.43167909,0.89101752,-0.00242156,0.00126228,-0.00012721,-0.0 0192321,-0.00041802,0.00046865,0.00866481,-0.00007450,-0.01878078,0.00 086699,-0.00315187,-0.00096407,0.00054213,0.00060427,0.00045213,0.0005 3857,-0.00017336,0.00037635,0.00001949,-0.00084215,0.00077541,0.000021 04,0.00041501,-0.00017785,-0.00081471,0.00017971,0.00042507,-0.0000289 9,-0.00012800,-0.00033695,0.00049931,-0.00017133,-0.00000949,0.0001271 4,0.00021205,-0.00032013,-0.00005426,-0.00000590,-0.00004709,-0.000056 31,-0.00004211,-0.00009695,-0.03964688,-0.10548774,-0.12991856,-0.1032 2952,0.00231460,-0.15646247,-0.03104045,0.02730038,-0.01690156,-0.0093 8178,-0.00542558,-0.00668219,-0.00249100,-0.00203849,0.00177891,0.3928 4589,-0.19473265,0.50395812,-0.00247772,0.00195458,-0.00077395,0.00326 546,0.00104767,-0.00167692,0.00123650,0.00186555,-0.00006529,-0.000547 19,-0.00359869,-0.00048817,-0.00027616,-0.00023043,0.00012524,-0.00052 398,0.00040647,-0.00047251,-0.00041520,0.00046332,-0.00056304,0.000065 56,-0.00020168,0.00007464,0.00024695,-0.00035004,-0.00020929,0.0000517 5,0.00007323,0.00004813,-0.00012575,0.00012419,-0.00001814,-0.00003800 ,-0.00006417,0.00038491,0.00004260,-0.00004005,0.00001700,0.00004755,- 0.00004892,0.00006319,-0.00477745,0.04877046,0.00186543,-0.02481859,0. 03166570,-0.03106717,-0.00294086,-0.00617889,-0.00118628,0.00029992,0. 00056966,0.00014715,0.00023366,0.00063990,0.00003950,-0.41877337,0.391 97469,-0.23829327,0.44291204,0.00143692,-0.00090152,0.00064812,-0.0014 8137,-0.00007947,0.00044233,-0.00049563,-0.00148971,-0.00101348,-0.000 05475,0.00222607,0.00136852,0.00014096,0.00011948,-0.00033203,0.000382 25,-0.00031261,0.00007213,0.00020585,-0.00064874,0.00093814,-0.0000498 7,0.00012056,-0.00011262,-0.00022128,0.00042751,0.00018760,-0.00000684 ,-0.00008878,-0.00003475,0.00013010,-0.00009218,0.00000405,-0.00004126 ,0.00000973,-0.00014447,-0.00003667,0.00002574,-0.00000582,-0.00000463 ,0.00009598,-0.00002221,0.05276113,-0.11117479,0.00970138,0.01852207,- 0.00472002,0.01241222,0.00107158,0.00382291,0.00043898,0.00088542,-0.0 0112967,0.00012579,-0.00019971,0.00007339,0.00067235,0.40893611,-0.485 61360,0.27007081,-0.46743311,0.60049092,-0.00018753,0.00027872,-0.0002 8881,0.00070533,0.00024222,-0.00010567,-0.00103677,0.00054090,0.000500 26,0.00005915,0.00024237,-0.00072223,-0.00017464,-0.00016450,-0.000018 62,-0.00030051,-0.00002857,-0.00004415,-0.00000382,0.00021649,0.000481 52,0.00004862,-0.00015059,-0.00000260,0.00012832,-0.00002248,-0.000179 96,0.00003944,0.00006640,0.00007489,-0.00008721,0.00005853,0.00000304, -0.00002279,-0.00001121,0.00003347,0.00004593,-0.00001310,0.00004018,0 .00001142,-0.00003348,0.00003183,0.00234250,0.00696221,0.01639303,-0.0 3398560,0.02163320,-0.01242563,-0.00348687,-0.00182661,-0.00208554,-0. 00043901,0.00088705,-0.00066478,0.00046390,0.00102798,-0.00022102,-0.2 3214435,0.25331070,-0.20570286,0.26900212,-0.27988121,0.20424294,0.006 36164,-0.00276595,-0.00034219,-0.00066730,0.00188167,0.00092438,-0.011 44091,-0.00345756,0.00844064,0.00031367,0.00884781,0.00130724,0.000146 07,-0.00014262,0.00023648,0.00063701,0.00004272,0.00062549,0.00046837, -0.00022113,-0.00039248,-0.00015944,0.00025438,-0.00002798,0.00079371, -0.00008287,-0.00145529,0.00003264,0.00002494,0.00008055,-0.00035558,0 .00001453,-0.00024555,-0.00035109,-0.00049380,0.00074092,-0.00006480,- 0.00007062,0.00004467,0.00012112,0.00042018,0.00010217,-0.18212854,0.0 5648903,-0.11233380,0.01925339,-0.01866865,-0.01128451,-0.12419239,-0. 04051861,-0.05732724,-0.00152416,0.00082849,-0.00324412,-0.01604049,-0 .01453891,-0.02010707,-0.00107861,0.08799140,0.03478204,0.00846182,-0. 01882951,-0.00201250,0.35276224,0.00684569,-0.00496498,0.00185993,-0.0 0506954,0.00165350,-0.00138213,-0.00668393,-0.00431088,0.00405157,0.00 127862,0.00756872,0.00144574,0.00004637,0.00119456,0.00051363,0.000700 73,0.00000421,-0.00067822,0.00028563,-0.00035456,-0.00049762,-0.000488 63,0.00118473,0.00210372,0.00018462,-0.00014372,-0.00083537,0.00001558 ,-0.00006935,0.00007031,0.00004400,-0.00016019,-0.00010218,0.00017657, -0.00112071,0.00061247,-0.00014282,0.00005968,-0.00000790,0.00006638,0 .00042814,0.00001652,0.07180036,-0.07960789,0.05903088,-0.00276155,-0. 08202908,-0.04413400,-0.06338900,-0.10548411,-0.07707472,0.00247785,-0 .00276637,0.00088391,-0.00117249,0.00556149,-0.00108670,0.03927653,-0. 13058505,-0.00254338,-0.00344142,0.00658796,-0.00327267,-0.07414087,1. 28944893,-0.00184117,0.00309135,-0.00137181,0.00715151,0.00458544,-0.0 1891388,-0.00154284,-0.00077625,0.00044472,-0.00096609,-0.00289512,-0. 00002964,0.00026068,0.00043287,0.00031615,0.00076488,-0.00002700,0.000 54963,0.00030038,-0.00027883,-0.00012227,-0.00055995,0.00059895,0.0005 5530,0.00025833,-0.00008079,-0.00028930,-0.00004222,-0.00003091,-0.000 04876,-0.00008094,-0.00000342,-0.00009811,-0.00050304,-0.00059325,0.00 043893,-0.00009086,0.00004089,-0.00034377,0.00024276,0.00044916,-0.000 03533,-0.10863770,0.04674985,-0.14429352,-0.00236465,-0.03692649,-0.01 101116,-0.06765252,-0.07806426,-0.14918894,-0.00350072,0.00011161,0.00 153960,-0.01075424,-0.00391019,-0.00732114,0.01966139,0.04040508,0.029 54021,0.00253880,-0.01703375,0.00017833,0.15142776,0.35197642,0.456166 34,-0.00107513,0.00051995,0.00054334,0.00065599,0.00012515,-0.00075318 ,0.00146184,0.00034201,-0.00088964,-0.00003207,-0.00112167,-0.00002244 ,-0.00001377,-0.00015223,-0.00028090,-0.00012119,-0.00002017,-0.000140 34,-0.00003112,0.00004828,-0.00002820,-0.00020296,-0.00000712,0.000220 52,-0.00007243,0.00000342,0.00017600,-0.00000466,0.00001121,0.00000614 ,0.00004338,0.00000058,0.00003080,0.00004571,-0.00001628,-0.00001427,0 .00001555,0.00002976,0.00000689,0.00001819,-0.00001755,-0.00000862,-0. 00512656,0.05317511,0.00347754,-0.00214288,0.00035897,-0.00058580,0.01 049314,-0.01758096,-0.01197694,0.00033111,-0.00029906,0.00053244,0.000 33081,0.00087875,0.00015822,-0.00314555,-0.00697409,-0.00952291,-0.001 15208,0.00437883,0.00103322,-0.05134152,0.03408836,0.01593195,0.051062 65,-0.00300512,0.00259743,-0.00166270,0.00245335,-0.00089349,0.0008634 3,0.00303204,0.00164006,-0.00151797,-0.00057293,-0.00343007,-0.0007873 2,-0.00011829,-0.00084534,-0.00032319,-0.00040755,-0.00000109,0.000313 16,-0.00010606,0.00023902,0.00011180,0.00026941,-0.00095422,-0.0009524 7,-0.00004553,0.00006639,0.00036671,0.00000976,0.00007617,0.00001360,- 0.00004781,0.00010597,0.00005283,-0.00012602,0.00060907,-0.00034270,0. 00011193,-0.00005123,0.00007111,-0.00002687,-0.00024261,0.00000197,0.0 4915095,-0.11098649,0.00519853,-0.00710503,0.00294543,-0.00172500,-0.0 0442204,-0.04438518,-0.02821939,0.00057973,-0.00013573,-0.00044740,0.0 0054331,-0.00123916,0.00006949,0.00843703,0.01961768,0.01287496,0.0020 3230,-0.00775041,-0.00006102,0.01713827,-0.90209255,-0.30781878,-0.067 77351,1.04510975,0.00042316,-0.00036519,-0.00056643,-0.00055560,-0.001 00061,0.00048492,0.00050085,0.00019341,-0.00002222,0.00010693,-0.00013 127,-0.00020475,-0.00022822,-0.00013230,-0.00002166,-0.00021334,-0.000 00387,-0.00005305,-0.00006186,0.00012598,-0.00002440,0.00010664,-0.000 05269,0.00057486,-0.00002403,-0.00001000,0.00001129,0.00002221,0.00003 890,0.00003702,-0.00001100,0.00002662,0.00002600,0.00009358,0.00004593 ,-0.00016033,0.00006449,-0.00001044,0.00007357,-0.00002032,-0.00008489 ,0.00000959,0.00222766,0.00762815,0.01655737,-0.00326856,-0.00145542,- 0.00200718,-0.00869339,-0.03729474,-0.00806806,0.00102126,-0.00043718, -0.00010938,0.00028438,-0.00087615,-0.00058663,-0.00445013,-0.00067787 ,-0.00124393,0.00050834,0.00150016,0.00047965,0.01005837,-0.29094773,- 0.15665925,0.00210819,0.32391891,0.15147063||-0.00000005,0.00000168,-0 .00000776,-0.00000908,0.00000782,0.00000906,-0.00002685,-0.00001391,-0 .00000199,0.00001443,0.00001702,0.00000508,0.00000157,0.00000158,0.000 00132,0.00000643,-0.00000093,0.00000142,-0.00000102,-0.00000240,-0.000 00145,-0.00000080,-0.00000232,0.00000070,0.00000288,-0.00000349,0.0000 0211,0.00000059,-0.00000063,-0.00000085,-0.00000113,0.00000095,-0.0000 0051,0.00000676,-0.00000471,-0.00000177,0.,0.00000068,-0.00000042,0.00 000020,-0.00000058,-0.00000034,-0.00000158,0.00000596,0.00000139,-0.00 000114,-0.00000900,-0.00000995,0.00001287,0.00000321,0.00000199,-0.000 00164,0.00000122,0.00000217,0.00000008,-0.00000080,-0.00000040,-0.0000 0211,0.00000462,-0.00000088,0.00000004,0.00000016,0.00000133,-0.000002 25,-0.00000344,-0.00000204,0.00000177,-0.00000269,0.00000179|||@ IF GOD HAD MEANT MAN TO SEE THE SUN RISE, HE WOULD HAVE SCHEDULED IT FOR A LATER HOUR. Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 79 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 18 21:21:06 2014.