Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8908. 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 20-Mar-2014 ****************************************** %rwf=3.rwf %nosave %chk=H:\Physicial computational\Da\3. 6-31G\Endo\3.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=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=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-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-06 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: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 782.0686239841 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.61D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.556882984 A.U. after 16 cycles NFock= 16 Conv=0.74D-08 -V/T= 2.0115 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.47D-01 1.33D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.73D-02 5.66D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 4.23D-04 3.39D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.13D-06 1.49D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.20D-09 4.15D-06. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 9.93D-13 1.09D-07. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 8.80D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-15 Solved reduced A of dimension 399 with 72 vectors. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.21985 -19.16100 -19.15856 -10.34212 -10.34179 Alpha occ. eigenvalues -- -10.25227 -10.25080 -10.24576 -10.24552 -10.22977 Alpha occ. eigenvalues -- -10.22788 -10.22619 -10.22425 -1.11217 -1.05165 Alpha occ. eigenvalues -- -1.01708 -0.86870 -0.80532 -0.76098 -0.75307 Alpha occ. eigenvalues -- -0.69012 -0.61948 -0.61651 -0.60900 -0.56276 Alpha occ. eigenvalues -- -0.51671 -0.50833 -0.49191 -0.48511 -0.47066 Alpha occ. eigenvalues -- -0.45742 -0.45039 -0.42582 -0.42235 -0.40094 Alpha occ. eigenvalues -- -0.39793 -0.39499 -0.39312 -0.38090 -0.36391 Alpha occ. eigenvalues -- -0.36209 -0.32794 -0.32041 -0.29620 -0.28018 Alpha occ. eigenvalues -- -0.26569 -0.24747 Alpha virt. eigenvalues -- -0.08834 -0.06041 -0.04633 0.02613 0.05827 Alpha virt. eigenvalues -- 0.06626 0.08252 0.10530 0.11397 0.11804 Alpha virt. eigenvalues -- 0.13334 0.14261 0.14819 0.15567 0.16313 Alpha virt. eigenvalues -- 0.17557 0.18437 0.19889 0.20809 0.21989 Alpha virt. eigenvalues -- 0.22590 0.26243 0.27752 0.31162 0.31984 Alpha virt. eigenvalues -- 0.32653 0.36022 0.38724 0.44189 0.48739 Alpha virt. eigenvalues -- 0.49147 0.50861 0.52144 0.53035 0.53570 Alpha virt. eigenvalues -- 0.55798 0.56808 0.57869 0.58882 0.59730 Alpha virt. eigenvalues -- 0.60057 0.60992 0.62749 0.63136 0.64806 Alpha virt. eigenvalues -- 0.65591 0.69298 0.70441 0.71959 0.74541 Alpha virt. eigenvalues -- 0.75835 0.76954 0.78089 0.79119 0.79981 Alpha virt. eigenvalues -- 0.81305 0.81654 0.82632 0.83655 0.85330 Alpha virt. eigenvalues -- 0.85932 0.87046 0.88704 0.89670 0.90858 Alpha virt. eigenvalues -- 0.91155 0.92790 0.94684 0.95348 0.96154 Alpha virt. eigenvalues -- 0.97011 1.02607 1.03232 1.05342 1.07232 Alpha virt. eigenvalues -- 1.07566 1.10198 1.11750 1.15578 1.18046 Alpha virt. eigenvalues -- 1.28391 1.30394 1.32116 1.33859 1.38353 Alpha virt. eigenvalues -- 1.39098 1.41114 1.44151 1.46227 1.46879 Alpha virt. eigenvalues -- 1.50799 1.58771 1.60491 1.62990 1.64198 Alpha virt. eigenvalues -- 1.67907 1.70454 1.72928 1.73414 1.73582 Alpha virt. eigenvalues -- 1.74351 1.75848 1.76209 1.77433 1.79331 Alpha virt. eigenvalues -- 1.81582 1.83058 1.84658 1.85192 1.87496 Alpha virt. eigenvalues -- 1.91576 1.93359 1.93933 1.94193 1.95458 Alpha virt. eigenvalues -- 1.96444 1.97996 1.99600 2.01253 2.03857 Alpha virt. eigenvalues -- 2.07494 2.08683 2.10728 2.15804 2.17520 Alpha virt. eigenvalues -- 2.21896 2.24779 2.26483 2.28045 2.30710 Alpha virt. eigenvalues -- 2.32553 2.35158 2.36559 2.38151 2.40256 Alpha virt. eigenvalues -- 2.43167 2.47236 2.48977 2.53109 2.57428 Alpha virt. eigenvalues -- 2.60398 2.62181 2.62886 2.64953 2.65485 Alpha virt. eigenvalues -- 2.66852 2.68710 2.73369 2.74644 2.76804 Alpha virt. eigenvalues -- 2.83075 2.93467 2.95318 3.05588 3.17941 Alpha virt. eigenvalues -- 3.94251 4.01135 4.03962 4.18610 4.19457 Alpha virt. eigenvalues -- 4.22497 4.32531 4.40431 4.46457 4.49109 Alpha virt. eigenvalues -- 4.55538 4.78186 4.85317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.136773 0.385989 -0.056801 0.509051 0.359153 -0.040451 2 C 0.385989 5.007078 -0.012505 -0.057100 -0.055426 0.005410 3 C -0.056801 -0.012505 5.018041 0.382843 0.005040 -0.059234 4 C 0.509051 -0.057100 0.382843 5.118902 -0.040288 0.353998 5 H 0.359153 -0.055426 0.005040 -0.040288 0.581978 -0.005892 6 H -0.040451 0.005410 -0.059234 0.353998 -0.005892 0.594259 7 H 0.006223 0.000130 0.362367 -0.041092 -0.000216 -0.002730 8 H -0.042665 0.362201 0.000226 0.006390 -0.003723 -0.000189 9 C -0.031796 -0.051269 0.360977 -0.045965 -0.000273 0.002276 10 H 0.001186 0.002271 -0.031253 0.005265 0.000058 -0.000353 11 H 0.000889 0.002601 -0.032229 -0.007504 -0.000070 0.005594 12 C -0.049377 0.363901 -0.047817 -0.031300 0.002352 -0.000557 13 H 0.005256 -0.029176 0.002222 0.001178 -0.000304 0.000066 14 H -0.006533 -0.035405 0.002363 0.000912 0.004825 -0.000096 15 O 0.000160 0.000107 0.000389 -0.000204 0.000001 -0.000001 16 C -0.013725 -0.029266 0.265039 -0.024954 0.000182 0.003524 17 C -0.018835 0.262282 -0.021928 -0.007493 0.002424 0.000038 18 H 0.000252 0.003263 -0.024699 0.001748 0.000004 -0.000089 19 H 0.001118 -0.012421 0.002042 -0.000043 -0.000035 0.000006 20 C 0.000502 0.000550 -0.003704 0.000271 0.000000 0.000116 21 O -0.000024 -0.000010 -0.000006 -0.000091 0.000000 -0.000008 22 C 0.001170 -0.003700 0.000738 0.000339 0.000065 -0.000004 23 O -0.000150 -0.000831 -0.000007 0.000006 -0.000005 0.000000 7 8 9 10 11 12 1 C 0.006223 -0.042665 -0.031796 0.001186 0.000889 -0.049377 2 C 0.000130 0.362201 -0.051269 0.002271 0.002601 0.363901 3 C 0.362367 0.000226 0.360977 -0.031253 -0.032229 -0.047817 4 C -0.041092 0.006390 -0.045965 0.005265 -0.007504 -0.031300 5 H -0.000216 -0.003723 -0.000273 0.000058 -0.000070 0.002352 6 H -0.002730 -0.000189 0.002276 -0.000353 0.005594 -0.000557 7 H 0.590787 -0.000009 -0.053640 -0.001400 -0.001608 0.005942 8 H -0.000009 0.597307 0.006311 -0.000126 -0.000145 -0.052476 9 C -0.053640 0.006311 5.122011 0.359689 0.371951 0.323665 10 H -0.001400 -0.000126 0.359689 0.576637 -0.032277 -0.032825 11 H -0.001608 -0.000145 0.371951 -0.032277 0.572014 -0.036013 12 C 0.005942 -0.052476 0.323665 -0.032825 -0.036013 5.117223 13 H -0.000097 -0.000944 -0.033596 -0.006862 0.003988 0.359840 14 H -0.000172 -0.003336 -0.036615 0.003979 -0.010984 0.373339 15 O 0.000003 0.000022 -0.000006 0.000000 0.000000 -0.000013 16 C -0.015962 0.002606 -0.011891 -0.003001 0.002108 -0.009919 17 C 0.001384 -0.024367 -0.005738 0.000884 -0.000060 -0.013135 18 H -0.000540 -0.000139 -0.001136 0.002033 -0.000095 0.000618 19 H -0.000059 -0.000371 0.000189 -0.000219 0.000017 -0.001191 20 C -0.000700 -0.000044 0.000707 -0.000019 -0.000005 -0.000001 21 O 0.000506 0.000000 0.000015 0.000000 0.000000 -0.000001 22 C -0.000033 -0.001559 -0.000001 -0.000002 0.000001 0.000825 23 O 0.000000 0.001267 0.000000 0.000000 0.000000 0.000012 13 14 15 16 17 18 1 C 0.005256 -0.006533 0.000160 -0.013725 -0.018835 0.000252 2 C -0.029176 -0.035405 0.000107 -0.029266 0.262282 0.003263 3 C 0.002222 0.002363 0.000389 0.265039 -0.021928 -0.024699 4 C 0.001178 0.000912 -0.000204 -0.024954 -0.007493 0.001748 5 H -0.000304 0.004825 0.000001 0.000182 0.002424 0.000004 6 H 0.000066 -0.000096 -0.000001 0.003524 0.000038 -0.000089 7 H -0.000097 -0.000172 0.000003 -0.015962 0.001384 -0.000540 8 H -0.000944 -0.003336 0.000022 0.002606 -0.024367 -0.000139 9 C -0.033596 -0.036615 -0.000006 -0.011891 -0.005738 -0.001136 10 H -0.006862 0.003979 0.000000 -0.003001 0.000884 0.002033 11 H 0.003988 -0.010984 0.000000 0.002108 -0.000060 -0.000095 12 C 0.359840 0.373339 -0.000013 -0.009919 -0.013135 0.000618 13 H 0.571753 -0.030758 0.000000 0.000923 -0.003721 -0.000247 14 H -0.030758 0.575803 0.000000 -0.000017 0.002237 0.000024 15 O 0.000000 0.000000 8.327700 -0.085029 -0.089129 0.001690 16 C 0.000923 -0.000017 -0.085029 5.411591 0.230533 0.342908 17 C -0.003721 0.002237 -0.089129 0.230533 5.407625 -0.036370 18 H -0.000247 0.000024 0.001690 0.342908 -0.036370 0.564499 19 H 0.002150 -0.000024 0.001845 -0.035074 0.352734 -0.007938 20 C 0.000002 0.000001 0.206151 0.304673 -0.040729 -0.026534 21 O 0.000000 0.000000 -0.053370 -0.070092 0.003515 -0.001245 22 C -0.000020 -0.000006 0.207871 -0.039832 0.306422 0.003574 23 O 0.000000 0.000000 -0.053500 0.003335 -0.068433 -0.000045 19 20 21 22 23 1 C 0.001118 0.000502 -0.000024 0.001170 -0.000150 2 C -0.012421 0.000550 -0.000010 -0.003700 -0.000831 3 C 0.002042 -0.003704 -0.000006 0.000738 -0.000007 4 C -0.000043 0.000271 -0.000091 0.000339 0.000006 5 H -0.000035 0.000000 0.000000 0.000065 -0.000005 6 H 0.000006 0.000116 -0.000008 -0.000004 0.000000 7 H -0.000059 -0.000700 0.000506 -0.000033 0.000000 8 H -0.000371 -0.000044 0.000000 -0.001559 0.001267 9 C 0.000189 0.000707 0.000015 -0.000001 0.000000 10 H -0.000219 -0.000019 0.000000 -0.000002 0.000000 11 H 0.000017 -0.000005 0.000000 0.000001 0.000000 12 C -0.001191 -0.000001 -0.000001 0.000825 0.000012 13 H 0.002150 0.000002 0.000000 -0.000020 0.000000 14 H -0.000024 0.000001 0.000000 -0.000006 0.000000 15 O 0.001845 0.206151 -0.053370 0.207871 -0.053500 16 C -0.035074 0.304673 -0.070092 -0.039832 0.003335 17 C 0.352734 -0.040729 0.003515 0.306422 -0.068433 18 H -0.007938 -0.026534 -0.001245 0.003574 -0.000045 19 H 0.544475 0.003975 -0.000045 -0.028804 -0.000694 20 C 0.003975 4.365859 0.577676 -0.016048 -0.000111 21 O -0.000045 0.577676 7.981556 -0.000124 -0.000019 22 C -0.028804 -0.016048 -0.000124 4.359392 0.576545 23 O -0.000694 -0.000111 -0.000019 0.576545 7.982476 Mulliken charges: 1 1 C -0.147364 2 C -0.108673 3 C -0.112104 4 C -0.124871 5 H 0.150150 6 H 0.144315 7 H 0.150915 8 H 0.153763 9 C -0.275864 10 H 0.156333 11 H 0.161824 12 C -0.273093 13 H 0.158346 14 H 0.160462 15 O -0.464688 16 C -0.228663 17 C -0.240139 18 H 0.178464 19 H 0.178367 20 C 0.627409 21 O -0.438233 22 C 0.633190 23 O -0.439847 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002786 2 C 0.045090 3 C 0.038811 4 C 0.019444 9 C 0.042293 12 C 0.045715 15 O -0.464688 16 C -0.050199 17 C -0.061772 20 C 0.627409 21 O -0.438233 22 C 0.633190 23 O -0.439847 APT charges: 1 1 C -0.594204 2 C -0.591672 3 C -0.582896 4 C -0.536037 5 H 0.593957 6 H 0.584931 7 H 0.562200 8 H 0.493725 9 C -0.949170 10 H 0.457287 11 H 0.634210 12 C -0.924980 13 H 0.448720 14 H 0.615229 15 O -0.166076 16 C -0.629925 17 C -0.572111 18 H 0.468306 19 H 0.494206 20 C -0.359769 21 O 0.444509 22 C -0.394790 23 O 0.504350 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000247 2 C -0.097947 3 C -0.020696 4 C 0.048894 9 C 0.142326 12 C 0.138970 15 O -0.166076 16 C -0.161620 17 C -0.077905 20 C -0.359769 21 O 0.444509 22 C -0.394790 23 O 0.504350 Electronic spatial extent (au): = 2178.1862 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.8950 Y= -0.5747 Z= -2.4714 Tot= 7.3470 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.0310 YY= -85.7884 ZZ= -72.1499 XY= -0.3248 XZ= 3.5743 YZ= -0.3491 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6254 YY= -7.1320 ZZ= 6.5065 XY= -0.3248 XZ= 3.5743 YZ= -0.3491 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.1238 YYY= -4.3512 ZZZ= -10.6020 XYY= 28.3375 XXY= 3.8203 XXZ= -2.4374 XZZ= -5.9557 YZZ= -1.4452 YYZ= -4.0150 XYZ= -1.2929 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1636.6733 YYYY= -885.6141 ZZZZ= -357.3306 XXXY= -10.3006 XXXZ= 26.2334 YYYX= 3.2791 YYYZ= -3.3237 ZZZX= -4.4314 ZZZY= -0.5878 XXYY= -460.1246 XXZZ= -312.0372 YYZZ= -189.8623 XXYZ= -0.0833 YYXZ= 4.8744 ZZXY= -1.6217 N-N= 7.820686239841D+02 E-N=-2.989885234797D+03 KE= 6.055851787528D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 207.250 14.120 238.950 5.775 -6.554 142.102 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 -0.010583351 0.113651330 0.043501038 2 6 0.012114203 -0.058529592 -0.070010034 3 6 -0.043984819 0.006135563 -0.065265174 4 6 0.066939097 -0.088524758 0.052997427 5 1 -0.011317216 -0.008885008 -0.029946535 6 1 -0.016176135 -0.001157758 -0.029579971 7 1 0.013039279 -0.013300504 -0.011537816 8 1 -0.003281099 0.016029405 -0.001287782 9 6 0.016844912 0.012285783 -0.001437449 10 1 -0.011989955 -0.006440185 0.001662332 11 1 0.005188645 0.002496033 -0.014572842 12 6 0.020775204 0.001771232 0.005378600 13 1 -0.013850291 -0.003089039 0.001279773 14 1 0.006186159 0.002797837 -0.013185814 15 8 0.008076976 0.005725840 0.021068808 16 6 0.021164507 0.028784081 0.040406040 17 6 -0.013091991 0.010495970 0.061767335 18 1 -0.011395226 -0.008040548 -0.010495696 19 1 -0.015625232 -0.010701356 0.002176765 20 6 -0.031544131 0.025286180 0.000025030 21 8 0.029185521 -0.041288660 0.012426355 22 6 0.000380044 -0.033331967 -0.004902675 23 8 -0.017055101 0.047830120 0.009532284 ------------------------------------------------------------------- Cartesian Forces: Max 0.113651330 RMS 0.030896495 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.076515158 RMS 0.014261217 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 --- -0.01499 -0.00523 0.00196 0.00279 0.00564 Eigenvalues --- 0.01165 0.01242 0.01362 0.01641 0.02037 Eigenvalues --- 0.02346 0.02704 0.02877 0.03235 0.03450 Eigenvalues --- 0.03492 0.03701 0.03867 0.04024 0.04115 Eigenvalues --- 0.04225 0.04470 0.04547 0.04732 0.05920 Eigenvalues --- 0.05978 0.06300 0.06498 0.06878 0.07306 Eigenvalues --- 0.07748 0.08087 0.09945 0.10271 0.10597 Eigenvalues --- 0.11811 0.15548 0.16526 0.18226 0.19038 Eigenvalues --- 0.20206 0.21497 0.21824 0.22395 0.23218 Eigenvalues --- 0.24008 0.25504 0.26759 0.28119 0.28537 Eigenvalues --- 0.28793 0.28915 0.28980 0.29260 0.29323 Eigenvalues --- 0.29370 0.29506 0.29626 0.29806 0.30312 Eigenvalues --- 0.31854 0.75225 0.76100 Eigenvectors required to have negative eigenvalues: R10 R6 A33 D67 D71 1 0.63456 0.61483 -0.11793 0.10197 -0.09979 D69 D79 D80 D32 D5 1 -0.09927 0.09536 0.08688 0.08401 -0.07529 RFO step: Lambda0=7.356131064D-02 Lambda=-1.07923115D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.297 Iteration 1 RMS(Cart)= 0.03132450 RMS(Int)= 0.00300540 Iteration 2 RMS(Cart)= 0.00452713 RMS(Int)= 0.00042752 Iteration 3 RMS(Cart)= 0.00000480 RMS(Int)= 0.00042751 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86369 -0.00383 0.00000 -0.02878 -0.02871 2.83498 R2 2.87795 -0.07652 0.00000 -0.08444 -0.08429 2.79367 R3 2.11615 -0.01602 0.00000 -0.01135 -0.01135 2.10480 R4 2.11840 -0.01619 0.00000 -0.01681 -0.01681 2.10159 R5 2.85873 0.00030 0.00000 -0.00825 -0.00784 2.85089 R6 3.77945 -0.06780 0.00000 0.23762 0.23742 4.01688 R7 2.88416 -0.00799 0.00000 -0.02210 -0.02205 2.86211 R8 2.11842 -0.01694 0.00000 -0.01377 -0.01377 2.10465 R9 2.88415 0.00124 0.00000 -0.00085 -0.00110 2.88305 R10 3.77945 -0.06633 0.00000 0.03901 0.03897 3.81843 R11 2.11615 -0.01487 0.00000 -0.01239 -0.01239 2.10376 R12 2.11617 -0.01330 0.00000 -0.01028 -0.01028 2.10589 R13 2.11615 -0.01435 0.00000 -0.01002 -0.01002 2.10613 R14 2.87796 0.01315 0.00000 0.01407 0.01429 2.89224 R15 2.11616 -0.01381 0.00000 -0.01156 -0.01156 2.10460 R16 2.11615 -0.01408 0.00000 -0.00793 -0.00793 2.10822 R17 2.70301 -0.02389 0.00000 -0.01945 -0.01957 2.68343 R18 2.70301 -0.02158 0.00000 -0.00747 -0.00746 2.69555 R19 2.86794 -0.00851 0.00000 -0.02661 -0.02685 2.84110 R20 2.11189 -0.01431 0.00000 -0.01125 -0.01125 2.10063 R21 2.88176 -0.01776 0.00000 -0.01496 -0.01505 2.86671 R22 2.11189 -0.01642 0.00000 -0.01641 -0.01641 2.09548 R23 2.85094 -0.01125 0.00000 -0.01840 -0.01827 2.83268 R24 2.31929 -0.05142 0.00000 -0.01499 -0.01499 2.30431 R25 2.31929 -0.05124 0.00000 -0.01478 -0.01478 2.30451 A1 1.92444 0.01378 0.00000 0.02225 0.02248 1.94691 A2 1.89168 0.01233 0.00000 0.01797 0.01725 1.90893 A3 1.92432 0.00086 0.00000 0.01804 0.01686 1.94118 A4 1.92443 0.00754 0.00000 0.03713 0.03554 1.95996 A5 1.92630 -0.00093 0.00000 0.02912 0.02739 1.95369 A6 1.91414 -0.00171 0.00000 -0.02586 -0.02572 1.88842 A7 1.92509 0.00390 0.00000 0.03318 0.03118 1.95627 A8 1.76251 0.00309 0.00000 -0.02648 -0.02569 1.73682 A9 2.00510 -0.01084 0.00000 -0.04829 -0.04792 1.95718 A10 1.91767 0.00961 0.00000 0.01625 0.01583 1.93350 A11 1.90355 -0.00451 0.00000 0.00969 0.00893 1.91248 A12 1.76789 0.00360 0.00000 -0.00418 -0.00328 1.76461 A13 1.91763 0.00653 0.00000 0.01779 0.01780 1.93543 A14 1.91973 -0.00623 0.00000 -0.02644 -0.02659 1.89314 A15 2.03068 -0.00826 0.00000 -0.01252 -0.01278 2.01790 A16 1.91766 0.01227 0.00000 0.02570 0.02555 1.94321 A17 1.92433 -0.00077 0.00000 0.01779 0.01611 1.94043 A18 1.91065 0.01715 0.00000 0.03006 0.02880 1.93946 A19 1.91065 -0.00013 0.00000 0.00264 0.00275 1.91340 A20 1.91069 -0.00406 0.00000 -0.01042 -0.01022 1.90047 A21 1.91766 0.00041 0.00000 0.00786 0.00726 1.92492 A22 1.87565 -0.00111 0.00000 -0.00170 -0.00179 1.87386 A23 1.92434 0.00438 0.00000 0.00443 0.00455 1.92889 A24 1.92436 0.00043 0.00000 -0.00314 -0.00294 1.92142 A25 1.92509 -0.00928 0.00000 -0.00161 -0.00152 1.92358 A26 1.92135 0.00285 0.00000 0.00743 0.00739 1.92874 A27 1.89222 -0.00035 0.00000 -0.01042 -0.01048 1.88174 A28 1.92436 0.00710 0.00000 0.00828 0.00813 1.93249 A29 1.92433 0.00258 0.00000 -0.00042 -0.00040 1.92393 A30 1.87561 -0.00280 0.00000 -0.00359 -0.00354 1.87206 A31 1.92938 0.00447 0.00000 0.00196 0.00188 1.93126 A32 1.94311 -0.00271 0.00000 0.02403 0.02402 1.96713 A33 1.62813 0.00881 0.00000 -0.01965 -0.01984 1.60829 A34 2.18530 -0.01246 0.00000 -0.03296 -0.03315 2.15215 A35 1.93018 0.00664 0.00000 0.01556 0.01545 1.94563 A36 1.83360 0.00457 0.00000 0.00669 0.00709 1.84069 A37 1.93220 -0.00266 0.00000 0.00928 0.00863 1.94083 A38 1.71797 0.01195 0.00000 -0.02734 -0.02780 1.69017 A39 1.87027 0.00034 0.00000 -0.02861 -0.02802 1.84224 A40 2.10933 -0.01178 0.00000 -0.01109 -0.01101 2.09833 A41 1.94588 0.00654 0.00000 0.03334 0.03265 1.97853 A42 1.86457 -0.00970 0.00000 -0.00051 -0.00092 1.86366 A43 1.94286 0.00442 0.00000 0.03309 0.03238 1.97524 A44 1.90176 -0.00254 0.00000 -0.00553 -0.00570 1.89607 A45 2.14587 -0.00792 0.00000 -0.00346 -0.00338 2.14249 A46 2.23556 0.01047 0.00000 0.00899 0.00907 2.24463 A47 1.89502 0.00327 0.00000 -0.00225 -0.00207 1.89296 A48 2.14587 -0.00905 0.00000 -0.00948 -0.00957 2.13630 A49 2.24214 0.00579 0.00000 0.01179 0.01170 2.25384 D1 3.14104 0.00767 0.00000 0.04291 0.04329 -3.09886 D2 1.00984 -0.00166 0.00000 -0.04321 -0.04392 0.96592 D3 -1.21626 0.01435 0.00000 0.01716 0.01693 -1.19933 D4 1.03321 -0.00948 0.00000 -0.00399 -0.00373 1.02948 D5 -1.09799 -0.01882 0.00000 -0.09012 -0.09093 -1.18892 D6 2.95910 -0.00281 0.00000 -0.02975 -0.03009 2.92901 D7 0.02019 0.00380 0.00000 0.01901 0.01868 0.03887 D8 -2.08722 -0.02495 0.00000 -0.04631 -0.04667 -2.13389 D9 2.10836 0.02839 0.00000 0.06689 0.06694 2.17530 D10 0.00095 -0.00036 0.00000 0.00156 0.00159 0.00254 D11 -1.01122 0.01240 0.00000 0.05065 0.05104 -0.96019 D12 -3.13866 0.00774 0.00000 0.03639 0.03686 -3.10180 D13 1.09737 0.00971 0.00000 0.04260 0.04312 1.14049 D14 3.14114 0.00092 0.00000 -0.03784 -0.03854 3.10260 D15 1.01371 -0.00375 0.00000 -0.05210 -0.05271 0.96099 D16 -1.03345 -0.00178 0.00000 -0.04589 -0.04646 -1.07991 D17 1.16371 0.00098 0.00000 0.00248 0.00237 1.16608 D18 -0.96373 -0.00369 0.00000 -0.01178 -0.01180 -0.97553 D19 -3.01089 -0.00172 0.00000 -0.00557 -0.00554 -3.01643 D20 0.97101 -0.01756 0.00000 -0.04024 -0.03975 0.93127 D21 2.99005 -0.00536 0.00000 -0.02408 -0.02353 2.96652 D22 -1.04379 -0.00892 0.00000 -0.01462 -0.01423 -1.05803 D23 3.00190 -0.00816 0.00000 -0.02147 -0.02178 2.98012 D24 -1.26225 0.00404 0.00000 -0.00532 -0.00557 -1.26782 D25 0.98709 0.00048 0.00000 0.00414 0.00373 0.99083 D26 -1.21029 -0.00666 0.00000 -0.02139 -0.02160 -1.23189 D27 0.80874 0.00553 0.00000 -0.00523 -0.00539 0.80336 D28 3.05809 0.00198 0.00000 0.00423 0.00391 3.06200 D29 3.14108 -0.01051 0.00000 -0.01700 -0.01696 3.12412 D30 -1.02647 0.00723 0.00000 0.04042 0.04071 -0.98576 D31 -1.03919 0.00060 0.00000 0.02086 0.02111 -1.01809 D32 1.07644 0.01834 0.00000 0.07828 0.07878 1.15522 D33 1.11144 -0.00909 0.00000 0.00863 0.00867 1.12011 D34 -3.05612 0.00865 0.00000 0.06604 0.06635 -2.98977 D35 -3.12936 -0.00517 0.00000 -0.02639 -0.02629 3.12754 D36 -1.07751 -0.00896 0.00000 -0.03298 -0.03279 -1.11031 D37 1.03819 -0.01075 0.00000 -0.03853 -0.03838 0.99981 D38 -1.02642 0.00783 0.00000 0.01052 0.01060 -1.01582 D39 1.02542 0.00404 0.00000 0.00393 0.00410 1.02952 D40 3.14112 0.00224 0.00000 -0.00162 -0.00149 3.13964 D41 1.16891 -0.00168 0.00000 -0.02037 -0.02066 1.14825 D42 -3.06243 -0.00547 0.00000 -0.02696 -0.02717 -3.08960 D43 -0.94673 -0.00727 0.00000 -0.03251 -0.03275 -0.97948 D44 -1.26611 0.01850 0.00000 -0.00438 -0.00443 -1.27054 D45 3.03410 0.00786 0.00000 -0.01822 -0.01785 3.01625 D46 0.96951 0.00953 0.00000 0.00072 0.00055 0.97006 D47 2.98896 0.00825 0.00000 -0.01014 -0.01025 2.97871 D48 1.00598 -0.00239 0.00000 -0.02398 -0.02367 0.98231 D49 -1.05861 -0.00071 0.00000 -0.00504 -0.00527 -1.06387 D50 0.79468 0.01135 0.00000 -0.00150 -0.00195 0.79273 D51 -1.18830 0.00071 0.00000 -0.01534 -0.01537 -1.20367 D52 3.03030 0.00239 0.00000 0.00360 0.00303 3.03333 D53 -0.01740 -0.00015 0.00000 -0.00864 -0.00863 -0.02603 D54 2.10825 0.00198 0.00000 0.00513 0.00512 2.11338 D55 -2.10668 0.00454 0.00000 0.00559 0.00555 -2.10113 D56 -2.12481 -0.00305 0.00000 -0.01983 -0.01978 -2.14458 D57 0.00085 -0.00092 0.00000 -0.00606 -0.00602 -0.00517 D58 2.06910 0.00164 0.00000 -0.00560 -0.00559 2.06351 D59 2.09008 -0.00466 0.00000 -0.01853 -0.01856 2.07151 D60 -2.06745 -0.00253 0.00000 -0.00476 -0.00481 -2.07226 D61 0.00080 0.00003 0.00000 -0.00431 -0.00438 -0.00358 D62 0.00000 0.00381 0.00000 -0.00101 -0.00098 -0.00098 D63 3.14159 0.00387 0.00000 0.00189 0.00198 -3.13961 D64 -0.01721 -0.00179 0.00000 0.00812 0.00797 -0.00924 D65 -3.14159 -0.00237 0.00000 0.00401 0.00392 -3.13767 D66 0.18898 -0.00062 0.00000 0.01769 0.01735 0.20633 D67 -1.77042 -0.00891 0.00000 0.05235 0.05267 -1.71774 D68 2.38655 -0.01196 0.00000 -0.00808 -0.00812 2.37843 D69 1.97385 0.01162 0.00000 0.01343 0.01313 1.98697 D70 0.01445 0.00333 0.00000 0.04810 0.04845 0.06290 D71 -2.11176 0.00028 0.00000 -0.01233 -0.01235 -2.12411 D72 -2.22390 0.01460 0.00000 0.03648 0.03608 -2.18782 D73 2.09989 0.00630 0.00000 0.07115 0.07140 2.17129 D74 -0.02632 0.00325 0.00000 0.01072 0.01060 -0.01572 D75 -2.26276 0.00663 0.00000 -0.01976 -0.01966 -2.28241 D76 0.87884 0.00657 0.00000 -0.02285 -0.02284 0.85599 D77 0.01680 -0.00423 0.00000 -0.00625 -0.00619 0.01061 D78 -3.12479 -0.00429 0.00000 -0.00934 -0.00937 -3.13417 D79 2.10089 0.00497 0.00000 0.02103 0.02125 2.12214 D80 -1.04070 0.00490 0.00000 0.01794 0.01806 -1.02264 D81 1.96559 0.00039 0.00000 -0.05368 -0.05377 1.91181 D82 -1.19445 0.00083 0.00000 -0.04956 -0.04966 -1.24412 D83 0.02737 -0.00115 0.00000 -0.01189 -0.01169 0.01568 D84 -3.13267 -0.00072 0.00000 -0.00777 -0.00758 -3.14025 D85 -2.10075 -0.00556 0.00000 -0.07240 -0.07258 -2.17333 D86 1.02239 -0.00512 0.00000 -0.06829 -0.06846 0.95393 Item Value Threshold Converged? Maximum Force 0.076515 0.000450 NO RMS Force 0.014261 0.000300 NO Maximum Displacement 0.132583 0.001800 NO RMS Displacement 0.033436 0.001200 NO Predicted change in Energy=-9.069289D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.353231 -2.424198 0.109467 2 6 0 -0.855860 -2.488683 0.175358 3 6 0 -1.683208 -0.045217 0.091230 4 6 0 -2.836354 -1.027129 0.092297 5 1 0 -2.785464 -2.989767 0.966140 6 1 0 -3.529625 -0.830847 0.940946 7 1 0 -2.057142 1.003400 0.060061 8 1 0 -0.476772 -3.533752 0.144979 9 6 0 -0.813787 -0.276406 1.323403 10 1 0 0.043152 0.435956 1.315935 11 1 0 -1.416742 -0.061850 2.235847 12 6 0 -0.309980 -1.721295 1.353949 13 1 0 0.803340 -1.750488 1.356754 14 1 0 -0.656847 -2.231282 2.283580 15 8 0 -1.291813 -1.637580 -3.707462 16 6 0 -0.813849 -0.467817 -1.683185 17 6 0 -0.078920 -1.779340 -1.671677 18 1 0 -0.114452 0.391434 -1.592613 19 1 0 1.013037 -1.670103 -1.512570 20 6 0 -1.557858 -0.432661 -3.004734 21 8 0 -2.279446 0.444395 -3.448569 22 6 0 -0.421330 -2.478523 -2.952640 23 8 0 -0.050043 -3.566907 -3.358519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500207 0.000000 3 C 2.471602 2.581106 0.000000 4 C 1.478345 2.462802 1.514561 0.000000 5 H 1.113814 2.144713 3.263558 2.148986 0.000000 6 H 2.148028 3.237833 2.179102 1.113264 2.283713 7 H 3.440718 3.694727 1.113730 2.175145 4.158944 8 H 2.180245 1.112115 3.691646 3.442900 2.510036 9 C 2.908013 2.492779 1.525645 2.483945 3.373052 10 H 3.921569 3.265372 2.170657 3.453905 4.456345 11 H 3.313486 3.232603 2.161172 2.746246 3.472500 12 C 2.493528 1.508624 2.507878 2.907954 2.808458 13 H 3.460282 2.166466 3.269927 3.920392 3.816793 14 H 2.764363 2.133181 3.261702 3.316920 2.615714 15 O 4.039099 3.998840 4.137495 4.146856 5.089396 16 C 3.067691 2.745878 2.020625 2.748762 4.155288 17 C 2.959867 2.125639 2.947671 3.358700 3.968450 18 H 3.979573 3.459838 2.342432 3.501427 5.011392 19 H 3.812011 2.648009 3.533011 4.219813 4.723783 20 C 3.781150 3.851365 3.122630 3.402873 4.879923 21 O 4.570984 4.874668 3.622899 3.874695 5.615975 22 C 3.621007 3.158052 4.096151 4.148557 4.605142 23 O 4.317104 3.781559 5.193293 5.110980 5.149591 6 7 8 9 10 6 H 0.000000 7 H 2.511697 0.000000 8 H 4.154415 4.805260 0.000000 9 C 2.798116 2.186290 3.480311 0.000000 10 H 3.809218 2.512060 4.171336 1.114388 0.000000 11 H 2.594687 2.505776 4.160453 1.114515 1.795923 12 C 3.365944 3.485782 2.185046 1.530509 2.186294 13 H 4.448958 4.177040 2.507412 2.188409 2.315188 14 H 3.466516 4.167496 2.510471 2.183601 2.922413 15 O 5.221715 4.664197 4.370477 5.233632 5.596088 16 C 3.793849 2.597915 3.585493 3.012675 3.247457 17 C 4.430892 3.828305 2.556656 3.430648 3.721326 18 H 4.424511 2.622952 4.307852 3.072170 2.913155 19 H 5.230666 4.364262 2.905201 3.649989 3.657403 20 C 4.428861 3.421188 4.550408 4.394409 4.688913 21 O 4.738885 3.559831 5.655871 5.043751 5.300475 22 C 5.247508 4.886311 3.272893 4.825752 5.189477 23 O 6.170810 6.050028 3.529546 5.773308 6.154845 11 12 13 14 15 11 H 0.000000 12 C 2.180922 0.000000 13 H 2.924563 1.113707 0.000000 14 H 2.299163 1.115624 1.795082 0.000000 15 O 6.149915 5.156441 5.481669 6.053780 0.000000 16 C 3.985863 3.324045 3.674476 4.343925 2.386313 17 C 4.473062 3.034991 3.154459 4.022725 2.373947 18 H 4.069218 3.630989 3.758848 4.711444 3.158427 19 H 4.747729 3.157519 2.878099 4.184996 3.182915 20 C 5.255579 4.713374 5.131715 5.658014 1.420012 21 O 5.771753 5.624339 6.116552 6.530667 2.318849 22 C 5.809608 4.374071 4.538802 5.247342 1.426423 23 O 6.741677 5.067662 5.124591 5.829698 2.320788 16 17 18 19 20 16 C 0.000000 17 C 1.503444 0.000000 18 H 1.111608 2.172504 0.000000 19 H 2.193653 1.108882 2.351079 0.000000 20 C 1.516996 2.403714 2.180972 3.219832 0.000000 21 O 2.469147 3.597868 2.852118 4.365735 1.219387 22 C 2.410089 1.498989 3.190690 2.187409 2.340932 23 O 3.604788 2.457980 4.334863 2.852286 3.496021 21 22 23 21 O 0.000000 22 C 3.498856 0.000000 23 O 4.590085 1.219496 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 1.277226 -0.493375 1.569173 2 6 0 1.244643 -1.292336 0.299835 3 6 0 1.480700 1.230859 -0.189926 4 6 0 1.443489 0.950338 1.297965 5 1 0 2.090975 -0.876520 2.226130 6 1 0 2.349088 1.353124 1.804928 7 1 0 1.588046 2.322338 -0.383694 8 1 0 1.076319 -2.375544 0.487257 9 6 0 2.624855 0.449735 -0.828947 10 1 0 2.643976 0.644101 -1.926087 11 1 0 3.590277 0.815911 -0.409401 12 6 0 2.465335 -1.047039 -0.552037 13 1 0 2.397357 -1.619105 -1.505171 14 1 0 3.352411 -1.433354 0.003368 15 8 0 -2.487064 0.143862 0.250697 16 6 0 -0.378936 0.662989 -0.739653 17 6 0 -0.556665 -0.829879 -0.729614 18 1 0 -0.236806 1.048991 -1.772356 19 1 0 -0.453027 -1.291783 -1.732372 20 6 0 -1.640972 1.224796 -0.112822 21 8 0 -1.940832 2.390958 0.079669 22 6 0 -1.883740 -1.103387 -0.088497 23 8 0 -2.428883 -2.172867 0.126450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2570106 0.6952102 0.5425245 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 782.1812630346 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.61D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Endo\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.008686 -0.001441 0.003156 Ang= 1.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.566000750 A.U. after 14 cycles NFock= 14 Conv=0.76D-08 -V/T= 2.0111 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 -0.006754905 0.096773089 0.040359367 2 6 0.012048283 -0.050319233 -0.064161360 3 6 -0.037163034 0.002693509 -0.063935834 4 6 0.056233446 -0.074137893 0.051234198 5 1 -0.009705609 -0.010403365 -0.028036330 6 1 -0.015388557 0.000860457 -0.028027362 7 1 0.011144811 -0.010396418 -0.009057891 8 1 -0.002397209 0.012332263 -0.000069151 9 6 0.015720683 0.009074708 -0.003141254 10 1 -0.009253584 -0.005036662 0.001691781 11 1 0.003889290 0.002184687 -0.011622881 12 6 0.016677704 0.003980405 0.002316427 13 1 -0.010813476 -0.002187788 0.001078707 14 1 0.004838275 0.001874021 -0.010379457 15 8 0.006244444 0.004074809 0.016552674 16 6 0.018125953 0.030724139 0.042111868 17 6 -0.015548732 0.007272500 0.056183528 18 1 -0.008540997 -0.006168403 -0.009999784 19 1 -0.012156277 -0.009830494 0.002113489 20 6 -0.026197015 0.016635927 0.002822245 21 8 0.022802370 -0.029561840 0.007738065 22 6 -0.001185889 -0.025193313 -0.003197836 23 8 -0.012619974 0.034754893 0.007426789 ------------------------------------------------------------------- Cartesian Forces: Max 0.096773089 RMS 0.026925005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062722749 RMS 0.012120910 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 --- -0.01912 -0.00597 0.00196 0.00282 0.00568 Eigenvalues --- 0.01169 0.01242 0.01363 0.01662 0.02049 Eigenvalues --- 0.02345 0.02704 0.02869 0.03234 0.03448 Eigenvalues --- 0.03493 0.03700 0.03867 0.04022 0.04114 Eigenvalues --- 0.04222 0.04478 0.04553 0.04746 0.05915 Eigenvalues --- 0.05975 0.06296 0.06521 0.06882 0.07319 Eigenvalues --- 0.07748 0.08060 0.09946 0.10268 0.10596 Eigenvalues --- 0.11809 0.15547 0.16509 0.18403 0.19053 Eigenvalues --- 0.20217 0.21496 0.21822 0.22389 0.23216 Eigenvalues --- 0.24006 0.25502 0.26758 0.28119 0.28537 Eigenvalues --- 0.28788 0.28912 0.28980 0.29259 0.29323 Eigenvalues --- 0.29370 0.29510 0.29626 0.29808 0.30313 Eigenvalues --- 0.31874 0.75225 0.76119 Eigenvectors required to have negative eigenvalues: R6 R10 D67 A33 D85 1 0.69442 0.53776 0.11467 -0.10399 -0.09121 D5 D86 D32 D73 D71 1 -0.09095 -0.08777 0.08498 0.08310 -0.07915 RFO step: Lambda0=6.497522457D-02 Lambda=-9.20854310D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.316 Iteration 1 RMS(Cart)= 0.03599384 RMS(Int)= 0.00354950 Iteration 2 RMS(Cart)= 0.00536299 RMS(Int)= 0.00050090 Iteration 3 RMS(Cart)= 0.00000695 RMS(Int)= 0.00050088 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83498 -0.00251 0.00000 -0.02962 -0.02947 2.80551 R2 2.79367 -0.06075 0.00000 -0.06446 -0.06426 2.72941 R3 2.10480 -0.01252 0.00000 -0.00989 -0.00989 2.09491 R4 2.10159 -0.01240 0.00000 -0.01434 -0.01434 2.08725 R5 2.85089 0.00083 0.00000 -0.00785 -0.00729 2.84360 R6 4.01688 -0.06211 0.00000 0.24469 0.24450 4.26138 R7 2.86211 -0.00588 0.00000 -0.01944 -0.01943 2.84268 R8 2.10465 -0.01328 0.00000 -0.01166 -0.01166 2.09299 R9 2.88305 0.00148 0.00000 0.00137 0.00098 2.88403 R10 3.81843 -0.06272 0.00000 -0.02284 -0.02293 3.79550 R11 2.10376 -0.01163 0.00000 -0.01153 -0.01153 2.09223 R12 2.10589 -0.01035 0.00000 -0.00851 -0.00851 2.09737 R13 2.10613 -0.01120 0.00000 -0.00888 -0.00888 2.09724 R14 2.89224 0.01100 0.00000 0.01304 0.01327 2.90551 R15 2.10460 -0.01075 0.00000 -0.00985 -0.00985 2.09475 R16 2.10822 -0.01101 0.00000 -0.00634 -0.00634 2.10189 R17 2.68343 -0.01847 0.00000 -0.01865 -0.01879 2.66464 R18 2.69555 -0.01680 0.00000 -0.00407 -0.00403 2.69152 R19 2.84110 -0.00611 0.00000 -0.02451 -0.02482 2.81628 R20 2.10063 -0.01096 0.00000 -0.00831 -0.00831 2.09232 R21 2.86671 -0.01362 0.00000 -0.01000 -0.01014 2.85656 R22 2.09548 -0.01263 0.00000 -0.01431 -0.01431 2.08117 R23 2.83268 -0.00815 0.00000 -0.01802 -0.01785 2.81483 R24 2.30431 -0.03757 0.00000 -0.01109 -0.01109 2.29321 R25 2.30451 -0.03733 0.00000 -0.01074 -0.01074 2.29377 A1 1.94691 0.01168 0.00000 0.02060 0.02098 1.96790 A2 1.90893 0.01038 0.00000 0.02006 0.01911 1.92804 A3 1.94118 0.00127 0.00000 0.02162 0.02017 1.96135 A4 1.95996 0.00620 0.00000 0.03539 0.03361 1.99357 A5 1.95369 -0.00150 0.00000 0.02909 0.02686 1.98055 A6 1.88842 -0.00090 0.00000 -0.02896 -0.02891 1.85951 A7 1.95627 0.00376 0.00000 0.03288 0.03060 1.98687 A8 1.73682 0.00329 0.00000 -0.02038 -0.01947 1.71735 A9 1.95718 -0.01079 0.00000 -0.05787 -0.05736 1.89981 A10 1.93350 0.00803 0.00000 0.01228 0.01207 1.94557 A11 1.91248 -0.00419 0.00000 0.00693 0.00612 1.91860 A12 1.76461 0.00450 0.00000 0.00799 0.00907 1.77368 A13 1.93543 0.00593 0.00000 0.01472 0.01480 1.95023 A14 1.89314 -0.00553 0.00000 -0.02809 -0.02837 1.86478 A15 2.01790 -0.00834 0.00000 -0.01371 -0.01405 2.00385 A16 1.94321 0.01006 0.00000 0.02201 0.02186 1.96507 A17 1.94043 -0.00031 0.00000 0.01950 0.01762 1.95805 A18 1.93946 0.01432 0.00000 0.03287 0.03137 1.97083 A19 1.91340 -0.00013 0.00000 0.00182 0.00197 1.91537 A20 1.90047 -0.00341 0.00000 -0.00910 -0.00893 1.89154 A21 1.92492 0.00055 0.00000 0.00838 0.00775 1.93267 A22 1.87386 -0.00094 0.00000 -0.00191 -0.00200 1.87186 A23 1.92889 0.00335 0.00000 0.00361 0.00374 1.93263 A24 1.92142 0.00043 0.00000 -0.00329 -0.00308 1.91835 A25 1.92358 -0.00721 0.00000 -0.00075 -0.00037 1.92321 A26 1.92874 0.00232 0.00000 0.00680 0.00663 1.93537 A27 1.88174 -0.00038 0.00000 -0.00973 -0.00984 1.87191 A28 1.93249 0.00543 0.00000 0.00677 0.00655 1.93904 A29 1.92393 0.00207 0.00000 -0.00029 -0.00036 1.92357 A30 1.87206 -0.00218 0.00000 -0.00329 -0.00320 1.86886 A31 1.93126 0.00367 0.00000 0.00091 0.00082 1.93207 A32 1.96713 -0.00198 0.00000 0.03244 0.03232 1.99945 A33 1.60829 0.00807 0.00000 -0.01129 -0.01160 1.59669 A34 2.15215 -0.01154 0.00000 -0.04089 -0.04103 2.11112 A35 1.94563 0.00570 0.00000 0.01220 0.01203 1.95766 A36 1.84069 0.00375 0.00000 0.00428 0.00482 1.84551 A37 1.94083 -0.00235 0.00000 0.00545 0.00490 1.94573 A38 1.69017 0.01055 0.00000 -0.03022 -0.03068 1.65948 A39 1.84224 0.00046 0.00000 -0.02767 -0.02701 1.81523 A40 2.09833 -0.01129 0.00000 -0.01332 -0.01319 2.08513 A41 1.97853 0.00577 0.00000 0.03291 0.03206 2.01059 A42 1.86366 -0.00790 0.00000 0.00130 0.00076 1.86442 A43 1.97524 0.00387 0.00000 0.03241 0.03156 2.00680 A44 1.89607 -0.00209 0.00000 -0.00403 -0.00427 1.89180 A45 2.14249 -0.00609 0.00000 -0.00180 -0.00168 2.14080 A46 2.24463 0.00818 0.00000 0.00582 0.00594 2.25057 A47 1.89296 0.00261 0.00000 -0.00223 -0.00199 1.89096 A48 2.13630 -0.00706 0.00000 -0.00887 -0.00900 2.12730 A49 2.25384 0.00445 0.00000 0.01116 0.01104 2.26488 D1 -3.09886 0.00679 0.00000 0.04918 0.04957 -3.04928 D2 0.96592 -0.00213 0.00000 -0.04801 -0.04867 0.91725 D3 -1.19933 0.01321 0.00000 0.02646 0.02624 -1.17310 D4 1.02948 -0.01013 0.00000 -0.00658 -0.00637 1.02312 D5 -1.18892 -0.01905 0.00000 -0.10377 -0.10461 -1.29354 D6 2.92901 -0.00371 0.00000 -0.02930 -0.02970 2.89931 D7 0.03887 0.00318 0.00000 0.02293 0.02243 0.06130 D8 -2.13389 -0.02268 0.00000 -0.05059 -0.05104 -2.18493 D9 2.17530 0.02578 0.00000 0.07887 0.07890 2.25419 D10 0.00254 -0.00008 0.00000 0.00536 0.00543 0.00797 D11 -0.96019 0.01033 0.00000 0.05181 0.05225 -0.90794 D12 -3.10180 0.00679 0.00000 0.03915 0.03964 -3.06216 D13 1.14049 0.00836 0.00000 0.04503 0.04560 1.18609 D14 3.10260 0.00011 0.00000 -0.04653 -0.04724 3.05537 D15 0.96099 -0.00342 0.00000 -0.05919 -0.05985 0.90114 D16 -1.07991 -0.00185 0.00000 -0.05331 -0.05388 -1.13379 D17 1.16608 0.00022 0.00000 -0.00672 -0.00678 1.15930 D18 -0.97553 -0.00332 0.00000 -0.01938 -0.01939 -0.99492 D19 -3.01643 -0.00175 0.00000 -0.01350 -0.01343 -3.02986 D20 0.93127 -0.01482 0.00000 -0.03607 -0.03534 0.89592 D21 2.96652 -0.00457 0.00000 -0.01953 -0.01875 2.94777 D22 -1.05803 -0.00806 0.00000 -0.01157 -0.01096 -1.06898 D23 2.98012 -0.00674 0.00000 -0.01642 -0.01675 2.96337 D24 -1.26782 0.00350 0.00000 0.00012 -0.00015 -1.26797 D25 0.99083 0.00002 0.00000 0.00808 0.00764 0.99847 D26 -1.23189 -0.00503 0.00000 -0.01365 -0.01406 -1.24596 D27 0.80336 0.00521 0.00000 0.00288 0.00253 0.80589 D28 3.06200 0.00173 0.00000 0.01085 0.01032 3.07232 D29 3.12412 -0.00920 0.00000 -0.01250 -0.01238 3.11174 D30 -0.98576 0.00841 0.00000 0.05345 0.05387 -0.93189 D31 -1.01809 0.00077 0.00000 0.01892 0.01906 -0.99902 D32 1.15522 0.01839 0.00000 0.08488 0.08531 1.24053 D33 1.12011 -0.00834 0.00000 0.01061 0.01061 1.13072 D34 -2.98977 0.00928 0.00000 0.07657 0.07686 -2.91291 D35 3.12754 -0.00432 0.00000 -0.02309 -0.02292 3.10462 D36 -1.11031 -0.00748 0.00000 -0.02961 -0.02934 -1.13964 D37 0.99981 -0.00878 0.00000 -0.03425 -0.03404 0.96577 D38 -1.01582 0.00691 0.00000 0.00691 0.00698 -1.00884 D39 1.02952 0.00374 0.00000 0.00040 0.00056 1.03008 D40 3.13964 0.00245 0.00000 -0.00424 -0.00414 3.13549 D41 1.14825 -0.00219 0.00000 -0.02967 -0.03002 1.11824 D42 -3.08960 -0.00536 0.00000 -0.03619 -0.03643 -3.12603 D43 -0.97948 -0.00665 0.00000 -0.04083 -0.04114 -1.02062 D44 -1.27054 0.01646 0.00000 -0.00251 -0.00247 -1.27301 D45 3.01625 0.00676 0.00000 -0.01814 -0.01781 2.99844 D46 0.97006 0.00797 0.00000 -0.00086 -0.00106 0.96901 D47 2.97871 0.00746 0.00000 -0.00922 -0.00918 2.96952 D48 0.98231 -0.00224 0.00000 -0.02485 -0.02453 0.95779 D49 -1.06387 -0.00103 0.00000 -0.00757 -0.00777 -1.07164 D50 0.79273 0.01032 0.00000 0.00446 0.00396 0.79669 D51 -1.20367 0.00062 0.00000 -0.01117 -0.01138 -1.21505 D52 3.03333 0.00184 0.00000 0.00611 0.00538 3.03870 D53 -0.02603 -0.00017 0.00000 -0.01128 -0.01120 -0.03723 D54 2.11338 0.00152 0.00000 0.00141 0.00147 2.11485 D55 -2.10113 0.00351 0.00000 0.00139 0.00137 -2.09975 D56 -2.14458 -0.00260 0.00000 -0.02152 -0.02143 -2.16601 D57 -0.00517 -0.00091 0.00000 -0.00882 -0.00876 -0.01393 D58 2.06351 0.00109 0.00000 -0.00884 -0.00885 2.05466 D59 2.07151 -0.00378 0.00000 -0.01934 -0.01934 2.05217 D60 -2.07226 -0.00209 0.00000 -0.00665 -0.00667 -2.07893 D61 -0.00358 -0.00010 0.00000 -0.00667 -0.00677 -0.01035 D62 -0.00098 0.00319 0.00000 -0.00086 -0.00086 -0.00184 D63 -3.13961 0.00310 0.00000 0.00090 0.00099 -3.13862 D64 -0.00924 -0.00123 0.00000 0.00810 0.00794 -0.00130 D65 -3.13767 -0.00175 0.00000 0.00393 0.00384 -3.13383 D66 0.20633 -0.00063 0.00000 0.01401 0.01363 0.21996 D67 -1.71774 -0.00813 0.00000 0.05099 0.05134 -1.66640 D68 2.37843 -0.01113 0.00000 -0.01375 -0.01383 2.36460 D69 1.98697 0.01091 0.00000 0.02275 0.02243 2.00940 D70 0.06290 0.00342 0.00000 0.05972 0.06014 0.12304 D71 -2.12411 0.00042 0.00000 -0.00501 -0.00503 -2.12914 D72 -2.18782 0.01359 0.00000 0.03880 0.03833 -2.14949 D73 2.17129 0.00609 0.00000 0.07577 0.07604 2.24733 D74 -0.01572 0.00309 0.00000 0.01104 0.01087 -0.00485 D75 -2.28241 0.00593 0.00000 -0.02209 -0.02198 -2.30439 D76 0.85599 0.00599 0.00000 -0.02401 -0.02400 0.83200 D77 0.01061 -0.00381 0.00000 -0.00654 -0.00643 0.00419 D78 -3.13417 -0.00376 0.00000 -0.00846 -0.00844 3.14058 D79 2.12214 0.00409 0.00000 0.01387 0.01400 2.13614 D80 -1.02264 0.00414 0.00000 0.01195 0.01199 -1.01065 D81 1.91181 0.00057 0.00000 -0.05620 -0.05629 1.85552 D82 -1.24412 0.00103 0.00000 -0.05186 -0.05196 -1.29608 D83 0.01568 -0.00133 0.00000 -0.01199 -0.01177 0.00392 D84 -3.14025 -0.00087 0.00000 -0.00766 -0.00744 3.13550 D85 -2.17333 -0.00549 0.00000 -0.07693 -0.07712 -2.25045 D86 0.95393 -0.00503 0.00000 -0.07260 -0.07280 0.88113 Item Value Threshold Converged? Maximum Force 0.062723 0.000450 NO RMS Force 0.012121 0.000300 NO Maximum Displacement 0.135608 0.001800 NO RMS Displacement 0.038148 0.001200 NO Predicted change in Energy=-1.027822D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.362825 -2.413087 0.135111 2 6 0 -0.886591 -2.528372 0.242428 3 6 0 -1.675752 -0.058733 0.078992 4 6 0 -2.814279 -1.041829 0.090775 5 1 0 -2.856564 -2.994156 0.939804 6 1 0 -3.564703 -0.823138 0.874895 7 1 0 -2.041663 0.984626 0.014170 8 1 0 -0.507605 -3.564283 0.185560 9 6 0 -0.791233 -0.272480 1.304192 10 1 0 0.068639 0.428568 1.272733 11 1 0 -1.383173 -0.026792 2.210243 12 6 0 -0.303706 -1.728893 1.376183 13 1 0 0.803577 -1.779929 1.367466 14 1 0 -0.645054 -2.202045 2.323154 15 8 0 -1.309024 -1.622638 -3.689450 16 6 0 -0.797482 -0.477679 -1.678041 17 6 0 -0.039634 -1.760703 -1.701402 18 1 0 -0.129414 0.400484 -1.586252 19 1 0 1.040247 -1.671067 -1.504675 20 6 0 -1.583974 -0.442432 -2.968471 21 8 0 -2.341831 0.412867 -3.376809 22 6 0 -0.392077 -2.446429 -2.975884 23 8 0 -0.009073 -3.510520 -3.416747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484613 0.000000 3 C 2.453202 2.597807 0.000000 4 C 1.444341 2.439013 1.504280 0.000000 5 H 1.108580 2.141046 3.279027 2.129370 0.000000 6 H 2.125965 3.237302 2.187672 1.107162 2.284512 7 H 3.415000 3.705057 1.107561 2.170098 4.165521 8 H 2.183951 1.104525 3.696594 3.419430 2.532101 9 C 2.901525 2.495091 1.526164 2.481329 3.435970 10 H 3.909118 3.273757 2.169189 3.445332 4.514720 11 H 3.310634 3.221303 2.151477 2.751456 3.548260 12 C 2.499671 1.504766 2.520843 2.902982 2.882429 13 H 3.456254 2.163919 3.281730 3.906867 3.879932 14 H 2.789769 2.119965 3.269922 3.321920 2.726146 15 O 4.045068 4.056905 4.096516 4.110138 5.070102 16 C 3.079549 2.810958 2.008491 2.741248 4.174396 17 C 3.032425 2.255023 2.956921 3.380433 4.053698 18 H 3.983390 3.534909 2.318421 3.478675 5.034072 19 H 3.849726 2.738621 3.533309 4.218859 4.786562 20 C 3.757966 3.891961 3.072894 3.351404 4.837912 21 O 4.507775 4.885436 3.550862 3.789919 5.523215 22 C 3.682832 3.257115 4.084260 4.152633 4.659004 23 O 4.400023 3.888987 5.187759 5.125068 5.230140 6 7 8 9 10 6 H 0.000000 7 H 2.515652 0.000000 8 H 4.163521 4.803674 0.000000 9 C 2.860010 2.192726 3.488230 0.000000 10 H 3.863447 2.519237 4.178141 1.109882 0.000000 11 H 2.678879 2.505855 4.168910 1.109813 1.787187 12 C 3.421372 3.498394 2.197229 1.537532 2.191799 13 H 4.498883 4.191606 2.509984 2.195410 2.329499 14 H 3.538813 4.175739 2.538483 2.186978 2.921108 15 O 5.153691 4.588180 4.407717 5.198798 5.543344 16 C 3.780785 2.559277 3.617204 2.989290 3.206012 17 C 4.465696 3.806329 2.651891 3.437048 3.694605 18 H 4.399511 2.561107 4.359097 3.040649 2.865974 19 H 5.252324 4.342554 2.972711 3.633193 3.614759 20 C 4.340470 3.337982 4.566447 4.348904 4.634391 21 O 4.593485 3.451920 5.645581 4.978536 5.237256 22 C 5.246821 4.840837 3.355246 4.817098 5.150594 23 O 6.187303 6.009073 3.637038 5.777883 6.124841 11 12 13 14 15 11 H 0.000000 12 C 2.181297 0.000000 13 H 2.926712 1.108493 0.000000 14 H 2.299847 1.112270 1.786073 0.000000 15 O 6.112169 5.165520 5.482721 6.076840 0.000000 16 C 3.957914 3.337310 3.678907 4.359614 2.370311 17 C 4.484697 3.089057 3.182660 4.093699 2.362785 18 H 4.020926 3.652485 3.788023 4.724669 3.147689 19 H 4.730457 3.179449 2.883930 4.215976 3.208531 20 C 5.199245 4.708512 5.127343 5.655007 1.410069 21 O 5.685725 5.597501 6.100007 6.496645 2.303848 22 C 5.807997 4.411707 4.553954 5.310700 1.424290 23 O 6.759255 5.121834 5.152090 5.921406 2.308320 16 17 18 19 20 16 C 0.000000 17 C 1.490312 0.000000 18 H 1.107208 2.166113 0.000000 19 H 2.198063 1.101308 2.380355 0.000000 20 C 1.511629 2.393384 2.176415 3.246349 0.000000 21 O 2.462498 3.582109 2.846232 4.391597 1.213517 22 C 2.392640 1.489544 3.178833 2.194811 2.331668 23 O 3.583687 2.450552 4.319855 2.853188 3.477705 21 22 23 21 O 0.000000 22 C 3.483942 0.000000 23 O 4.564682 1.213813 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 1.303237 -0.437788 1.582695 2 6 0 1.304513 -1.308812 0.380451 3 6 0 1.459046 1.212558 -0.225695 4 6 0 1.435921 0.963221 1.257597 5 1 0 2.069776 -0.777155 2.308090 6 1 0 2.284674 1.436902 1.787739 7 1 0 1.530567 2.293978 -0.453968 8 1 0 1.112243 -2.375426 0.593391 9 6 0 2.595945 0.422780 -0.868259 10 1 0 2.586545 0.578768 -1.967085 11 1 0 3.558637 0.822541 -0.487338 12 6 0 2.479222 -1.072484 -0.529785 13 1 0 2.395500 -1.684601 -1.450144 14 1 0 3.389023 -1.416542 0.009689 15 8 0 -2.471990 0.168555 0.262626 16 6 0 -0.384670 0.624886 -0.763645 17 6 0 -0.594223 -0.850520 -0.746447 18 1 0 -0.240585 1.014412 -1.790007 19 1 0 -0.457178 -1.354907 -1.715824 20 6 0 -1.611751 1.220963 -0.112503 21 8 0 -1.876769 2.387562 0.091055 22 6 0 -1.910726 -1.091373 -0.092573 23 8 0 -2.487276 -2.135937 0.130625 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2603517 0.6932105 0.5443398 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 783.1194835194 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.60D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Endo\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.008810 -0.001657 0.002996 Ang= 1.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.576317968 A.U. after 14 cycles NFock= 14 Conv=0.92D-08 -V/T= 2.0107 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 -0.003461678 0.079238561 0.037275962 2 6 0.011460633 -0.042092428 -0.056407010 3 6 -0.029873929 -0.001060015 -0.062619019 4 6 0.045675936 -0.058727676 0.049475090 5 1 -0.008326161 -0.011626171 -0.026431745 6 1 -0.014371115 0.002362111 -0.026738478 7 1 0.009181863 -0.007811209 -0.006458126 8 1 -0.001496445 0.008858078 0.000953730 9 6 0.014195069 0.006394614 -0.004217555 10 1 -0.006782045 -0.003894695 0.001578219 11 1 0.002890405 0.001855953 -0.008984264 12 6 0.012949343 0.005667443 -0.000469521 13 1 -0.008088415 -0.001557850 0.000853978 14 1 0.003762058 0.001245185 -0.007868663 15 8 0.004516586 0.002550528 0.012594878 16 6 0.014741579 0.032485421 0.043601128 17 6 -0.016923975 0.004634620 0.048704755 18 1 -0.006040297 -0.004514197 -0.009600425 19 1 -0.009032976 -0.009167019 0.002217149 20 6 -0.021056167 0.009840091 0.004398825 21 8 0.017152746 -0.020288612 0.004299365 22 6 -0.002322880 -0.018789072 -0.001590532 23 8 -0.008750134 0.024396339 0.005432260 ------------------------------------------------------------------- Cartesian Forces: Max 0.079238561 RMS 0.023197062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058724085 RMS 0.010193829 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 --- -0.02433 -0.00587 0.00196 0.00282 0.00575 Eigenvalues --- 0.01171 0.01241 0.01362 0.01662 0.02054 Eigenvalues --- 0.02339 0.02702 0.02851 0.03230 0.03439 Eigenvalues --- 0.03490 0.03695 0.03864 0.04017 0.04111 Eigenvalues --- 0.04214 0.04478 0.04555 0.04756 0.05896 Eigenvalues --- 0.05961 0.06281 0.06547 0.06888 0.07324 Eigenvalues --- 0.07746 0.08012 0.09944 0.10255 0.10585 Eigenvalues --- 0.11798 0.15535 0.16459 0.18573 0.19080 Eigenvalues --- 0.20233 0.21489 0.21818 0.22373 0.23207 Eigenvalues --- 0.23997 0.25495 0.26758 0.28114 0.28537 Eigenvalues --- 0.28781 0.28907 0.28980 0.29258 0.29321 Eigenvalues --- 0.29369 0.29516 0.29625 0.29810 0.30312 Eigenvalues --- 0.31888 0.75225 0.76137 Eigenvectors required to have negative eigenvalues: R6 R10 D67 D5 D85 1 0.73419 0.45604 0.12044 -0.11147 -0.09954 D86 D73 A33 D32 D15 1 -0.09774 0.09281 -0.09270 0.09265 -0.08904 RFO step: Lambda0=5.235798906D-02 Lambda=-8.07312051D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.337 Iteration 1 RMS(Cart)= 0.04128726 RMS(Int)= 0.00318452 Iteration 2 RMS(Cart)= 0.00471711 RMS(Int)= 0.00055999 Iteration 3 RMS(Cart)= 0.00000581 RMS(Int)= 0.00055997 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80551 -0.00120 0.00000 -0.02859 -0.02834 2.77717 R2 2.72941 -0.04511 0.00000 -0.03481 -0.03448 2.69493 R3 2.09491 -0.00939 0.00000 -0.00832 -0.00832 2.08659 R4 2.08725 -0.00887 0.00000 -0.01033 -0.01033 2.07692 R5 2.84360 0.00123 0.00000 -0.00685 -0.00613 2.83747 R6 4.26138 -0.05508 0.00000 0.23873 0.23855 4.49992 R7 2.84268 -0.00404 0.00000 -0.01723 -0.01719 2.82549 R8 2.09299 -0.01001 0.00000 -0.00909 -0.00909 2.08390 R9 2.88403 0.00161 0.00000 0.00314 0.00260 2.88663 R10 3.79550 -0.05872 0.00000 -0.08139 -0.08158 3.71391 R11 2.09223 -0.00873 0.00000 -0.01022 -0.01022 2.08202 R12 2.09737 -0.00776 0.00000 -0.00659 -0.00659 2.09079 R13 2.09724 -0.00846 0.00000 -0.00766 -0.00766 2.08958 R14 2.90551 0.00893 0.00000 0.01111 0.01135 2.91686 R15 2.09475 -0.00802 0.00000 -0.00770 -0.00770 2.08705 R16 2.10189 -0.00838 0.00000 -0.00496 -0.00496 2.09693 R17 2.66464 -0.01373 0.00000 -0.01683 -0.01700 2.64765 R18 2.69152 -0.01261 0.00000 -0.00082 -0.00077 2.69075 R19 2.81628 -0.00387 0.00000 -0.02130 -0.02171 2.79457 R20 2.09232 -0.00802 0.00000 -0.00530 -0.00530 2.08703 R21 2.85656 -0.00997 0.00000 -0.00461 -0.00478 2.85179 R22 2.08117 -0.00920 0.00000 -0.01110 -0.01110 2.07007 R23 2.81483 -0.00562 0.00000 -0.01705 -0.01685 2.79798 R24 2.29321 -0.02647 0.00000 -0.00762 -0.00762 2.28559 R25 2.29377 -0.02612 0.00000 -0.00701 -0.00701 2.28677 A1 1.96790 0.00930 0.00000 0.01697 0.01739 1.98529 A2 1.92804 0.00872 0.00000 0.02501 0.02380 1.95184 A3 1.96135 0.00166 0.00000 0.02454 0.02274 1.98409 A4 1.99357 0.00487 0.00000 0.03098 0.02922 2.02279 A5 1.98055 -0.00164 0.00000 0.02924 0.02654 2.00709 A6 1.85951 -0.00050 0.00000 -0.03184 -0.03177 1.82774 A7 1.98687 0.00344 0.00000 0.02911 0.02674 2.01361 A8 1.71735 0.00359 0.00000 -0.01132 -0.01051 1.70684 A9 1.89981 -0.01069 0.00000 -0.06670 -0.06603 1.83378 A10 1.94557 0.00637 0.00000 0.00796 0.00795 1.95352 A11 1.91860 -0.00356 0.00000 0.00622 0.00536 1.92396 A12 1.77368 0.00525 0.00000 0.01970 0.02088 1.79456 A13 1.95023 0.00519 0.00000 0.01099 0.01107 1.96130 A14 1.86478 -0.00479 0.00000 -0.02868 -0.02911 1.83567 A15 2.00385 -0.00827 0.00000 -0.01609 -0.01646 1.98739 A16 1.96507 0.00789 0.00000 0.01715 0.01703 1.98210 A17 1.95805 0.00018 0.00000 0.02107 0.01897 1.97702 A18 1.97083 0.01164 0.00000 0.03530 0.03357 2.00440 A19 1.91537 -0.00018 0.00000 0.00040 0.00062 1.91599 A20 1.89154 -0.00269 0.00000 -0.00699 -0.00685 1.88469 A21 1.93267 0.00069 0.00000 0.00899 0.00834 1.94101 A22 1.87186 -0.00074 0.00000 -0.00162 -0.00172 1.87013 A23 1.93263 0.00241 0.00000 0.00261 0.00277 1.93540 A24 1.91835 0.00035 0.00000 -0.00398 -0.00377 1.91457 A25 1.92321 -0.00522 0.00000 0.00138 0.00208 1.92528 A26 1.93537 0.00176 0.00000 0.00510 0.00478 1.94015 A27 1.87191 -0.00039 0.00000 -0.00854 -0.00868 1.86323 A28 1.93904 0.00389 0.00000 0.00505 0.00479 1.94383 A29 1.92357 0.00160 0.00000 -0.00041 -0.00059 1.92298 A30 1.86886 -0.00164 0.00000 -0.00321 -0.00309 1.86577 A31 1.93207 0.00288 0.00000 -0.00029 -0.00039 1.93169 A32 1.99945 -0.00128 0.00000 0.03679 0.03654 2.03599 A33 1.59669 0.00733 0.00000 -0.00293 -0.00320 1.59349 A34 2.11112 -0.01040 0.00000 -0.04398 -0.04406 2.06706 A35 1.95766 0.00462 0.00000 0.00805 0.00773 1.96539 A36 1.84551 0.00287 0.00000 0.00125 0.00189 1.84740 A37 1.94573 -0.00196 0.00000 0.00238 0.00201 1.94775 A38 1.65948 0.00921 0.00000 -0.02935 -0.02980 1.62968 A39 1.81523 0.00044 0.00000 -0.02582 -0.02525 1.78998 A40 2.08513 -0.01050 0.00000 -0.01561 -0.01534 2.06980 A41 2.01059 0.00494 0.00000 0.03032 0.02948 2.04007 A42 1.86442 -0.00624 0.00000 0.00335 0.00275 1.86716 A43 2.00680 0.00326 0.00000 0.02903 0.02809 2.03489 A44 1.89180 -0.00159 0.00000 -0.00215 -0.00243 1.88937 A45 2.14080 -0.00448 0.00000 -0.00021 -0.00007 2.14074 A46 2.25057 0.00607 0.00000 0.00235 0.00249 2.25306 A47 1.89096 0.00209 0.00000 -0.00212 -0.00183 1.88913 A48 2.12730 -0.00535 0.00000 -0.00797 -0.00811 2.11919 A49 2.26488 0.00326 0.00000 0.01011 0.00997 2.27485 D1 -3.04928 0.00585 0.00000 0.05159 0.05195 -2.99733 D2 0.91725 -0.00252 0.00000 -0.05258 -0.05316 0.86409 D3 -1.17310 0.01204 0.00000 0.03420 0.03395 -1.13914 D4 1.02312 -0.01057 0.00000 -0.01438 -0.01428 1.00884 D5 -1.29354 -0.01894 0.00000 -0.11855 -0.11939 -1.41292 D6 2.89931 -0.00439 0.00000 -0.03177 -0.03228 2.86703 D7 0.06130 0.00264 0.00000 0.02534 0.02472 0.08602 D8 -2.18493 -0.02034 0.00000 -0.05617 -0.05665 -2.24158 D9 2.25419 0.02328 0.00000 0.09277 0.09271 2.34691 D10 0.00797 0.00030 0.00000 0.01125 0.01135 0.01931 D11 -0.90794 0.00837 0.00000 0.05230 0.05276 -0.85518 D12 -3.06216 0.00585 0.00000 0.04136 0.04181 -3.02035 D13 1.18609 0.00709 0.00000 0.04743 0.04801 1.23409 D14 3.05537 -0.00067 0.00000 -0.05236 -0.05297 3.00239 D15 0.90114 -0.00319 0.00000 -0.06330 -0.06392 0.83723 D16 -1.13379 -0.00194 0.00000 -0.05722 -0.05773 -1.19152 D17 1.15930 -0.00053 0.00000 -0.01475 -0.01475 1.14456 D18 -0.99492 -0.00305 0.00000 -0.02569 -0.02569 -1.02061 D19 -3.02986 -0.00181 0.00000 -0.01962 -0.01950 -3.04936 D20 0.89592 -0.01193 0.00000 -0.02863 -0.02775 0.86817 D21 2.94777 -0.00359 0.00000 -0.01218 -0.01126 2.93651 D22 -1.06898 -0.00697 0.00000 -0.00842 -0.00761 -1.07660 D23 2.96337 -0.00527 0.00000 -0.00995 -0.01029 2.95308 D24 -1.26797 0.00307 0.00000 0.00650 0.00620 -1.26177 D25 0.99847 -0.00031 0.00000 0.01026 0.00985 1.00831 D26 -1.24596 -0.00355 0.00000 -0.00659 -0.00730 -1.25325 D27 0.80589 0.00479 0.00000 0.00986 0.00919 0.81508 D28 3.07232 0.00141 0.00000 0.01362 0.01284 3.08516 D29 3.11174 -0.00770 0.00000 -0.00643 -0.00624 3.10550 D30 -0.93189 0.00945 0.00000 0.06819 0.06868 -0.86321 D31 -0.99902 0.00091 0.00000 0.01789 0.01792 -0.98111 D32 1.24053 0.01806 0.00000 0.09251 0.09284 1.33337 D33 1.13072 -0.00746 0.00000 0.01306 0.01307 1.14379 D34 -2.91291 0.00969 0.00000 0.08768 0.08799 -2.82492 D35 3.10462 -0.00347 0.00000 -0.01977 -0.01955 3.08507 D36 -1.13964 -0.00599 0.00000 -0.02547 -0.02516 -1.16480 D37 0.96577 -0.00685 0.00000 -0.02933 -0.02912 0.93665 D38 -1.00884 0.00583 0.00000 0.00286 0.00290 -1.00594 D39 1.03008 0.00331 0.00000 -0.00285 -0.00270 1.02738 D40 3.13549 0.00246 0.00000 -0.00671 -0.00666 3.12883 D41 1.11824 -0.00272 0.00000 -0.03896 -0.03931 1.07893 D42 -3.12603 -0.00524 0.00000 -0.04466 -0.04491 3.11224 D43 -1.02062 -0.00610 0.00000 -0.04852 -0.04887 -1.06949 D44 -1.27301 0.01417 0.00000 -0.00126 -0.00112 -1.27413 D45 2.99844 0.00548 0.00000 -0.01780 -0.01760 2.98083 D46 0.96901 0.00623 0.00000 -0.00438 -0.00454 0.96447 D47 2.96952 0.00659 0.00000 -0.00784 -0.00764 2.96188 D48 0.95779 -0.00210 0.00000 -0.02437 -0.02413 0.93366 D49 -1.07164 -0.00135 0.00000 -0.01095 -0.01107 -1.08271 D50 0.79669 0.00921 0.00000 0.01098 0.01045 0.80714 D51 -1.21505 0.00053 0.00000 -0.00555 -0.00604 -1.22109 D52 3.03870 0.00127 0.00000 0.00787 0.00702 3.04573 D53 -0.03723 -0.00027 0.00000 -0.01355 -0.01338 -0.05061 D54 2.11485 0.00100 0.00000 -0.00257 -0.00242 2.11243 D55 -2.09975 0.00243 0.00000 -0.00364 -0.00362 -2.10337 D56 -2.16601 -0.00216 0.00000 -0.02198 -0.02185 -2.18786 D57 -0.01393 -0.00089 0.00000 -0.01099 -0.01089 -0.02482 D58 2.05466 0.00054 0.00000 -0.01207 -0.01209 2.04256 D59 2.05217 -0.00294 0.00000 -0.01910 -0.01906 2.03311 D60 -2.07893 -0.00167 0.00000 -0.00811 -0.00810 -2.08704 D61 -0.01035 -0.00024 0.00000 -0.00919 -0.00931 -0.01965 D62 -0.00184 0.00251 0.00000 -0.00067 -0.00068 -0.00252 D63 -3.13862 0.00233 0.00000 0.00013 0.00019 -3.13843 D64 -0.00130 -0.00070 0.00000 0.00703 0.00688 0.00558 D65 -3.13383 -0.00110 0.00000 0.00410 0.00399 -3.12985 D66 0.21996 -0.00073 0.00000 0.00957 0.00905 0.22901 D67 -1.66640 -0.00728 0.00000 0.04670 0.04696 -1.61945 D68 2.36460 -0.01018 0.00000 -0.01865 -0.01884 2.34576 D69 2.00940 0.01010 0.00000 0.02959 0.02918 2.03859 D70 0.12304 0.00355 0.00000 0.06672 0.06709 0.19013 D71 -2.12914 0.00065 0.00000 0.00137 0.00129 -2.12785 D72 -2.14949 0.01227 0.00000 0.03802 0.03748 -2.11201 D73 2.24733 0.00572 0.00000 0.07515 0.07539 2.32272 D74 -0.00485 0.00283 0.00000 0.00980 0.00959 0.00474 D75 -2.30439 0.00518 0.00000 -0.02124 -0.02115 -2.32554 D76 0.83200 0.00534 0.00000 -0.02212 -0.02210 0.80989 D77 0.00419 -0.00329 0.00000 -0.00585 -0.00569 -0.00151 D78 3.14058 -0.00314 0.00000 -0.00673 -0.00665 3.13393 D79 2.13614 0.00307 0.00000 0.00616 0.00618 2.14232 D80 -1.01065 0.00322 0.00000 0.00528 0.00522 -1.00543 D81 1.85552 0.00080 0.00000 -0.05220 -0.05232 1.80321 D82 -1.29608 0.00118 0.00000 -0.04910 -0.04921 -1.34529 D83 0.00392 -0.00143 0.00000 -0.01050 -0.01027 -0.00636 D84 3.13550 -0.00105 0.00000 -0.00740 -0.00717 3.12833 D85 -2.25045 -0.00530 0.00000 -0.07647 -0.07670 -2.32715 D86 0.88113 -0.00492 0.00000 -0.07337 -0.07360 0.80754 Item Value Threshold Converged? Maximum Force 0.058724 0.000450 NO RMS Force 0.010194 0.000300 NO Maximum Displacement 0.167714 0.001800 NO RMS Displacement 0.042830 0.001200 NO Predicted change in Energy=-1.245981D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.371320 -2.415133 0.162110 2 6 0 -0.918102 -2.573805 0.312920 3 6 0 -1.665034 -0.077759 0.051952 4 6 0 -2.795470 -1.055893 0.082710 5 1 0 -2.928842 -3.010936 0.906017 6 1 0 -3.601784 -0.809312 0.791879 7 1 0 -2.021845 0.961037 -0.046305 8 1 0 -0.536940 -3.601793 0.236153 9 6 0 -0.765974 -0.270843 1.271702 10 1 0 0.099024 0.416400 1.211772 11 1 0 -1.344859 0.011214 2.170610 12 6 0 -0.297133 -1.736399 1.393529 13 1 0 0.804624 -1.809709 1.371227 14 1 0 -0.629456 -2.165391 2.361436 15 8 0 -1.329211 -1.602928 -3.660854 16 6 0 -0.784074 -0.483021 -1.657477 17 6 0 -0.003795 -1.737651 -1.720617 18 1 0 -0.142848 0.411700 -1.567941 19 1 0 1.064971 -1.668468 -1.490548 20 6 0 -1.612328 -0.448897 -2.918515 21 8 0 -2.404817 0.386718 -3.288058 22 6 0 -0.366479 -2.409041 -2.989457 23 8 0 0.028501 -3.448750 -3.466270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469613 0.000000 3 C 2.444237 2.618447 0.000000 4 C 1.426094 2.425194 1.495184 0.000000 5 H 1.104178 2.141477 3.306080 2.125515 0.000000 6 H 2.118800 3.247305 2.198559 1.101756 2.305000 7 H 3.400602 3.720538 1.102753 2.164057 4.184032 8 H 2.185999 1.099061 3.704773 3.406774 2.553237 9 C 2.899363 2.499208 1.527540 2.479689 3.509961 10 H 3.901534 3.283871 2.168243 3.438098 4.583458 11 H 3.312831 3.211769 2.144560 2.757229 3.638899 12 C 2.505858 1.501522 2.534180 2.902244 2.964456 13 H 3.451828 2.161397 3.292317 3.897331 3.949447 14 H 2.816646 2.108681 3.280906 3.333946 2.849625 15 O 4.044839 4.111265 4.027884 4.057516 5.039605 16 C 3.092459 2.876075 1.965318 2.720688 4.190689 17 C 3.099809 2.381256 2.942272 3.392673 4.132355 18 H 3.993763 3.612741 2.276109 3.451793 5.059314 19 H 3.885470 2.829259 3.516048 4.213477 4.847296 20 C 3.732614 3.929295 2.994027 3.282623 4.787932 21 O 4.444677 4.893063 3.452345 3.687250 5.422999 22 C 3.735211 3.352183 4.046146 4.143575 4.701351 23 O 4.471314 3.992977 5.158444 5.127947 5.296646 6 7 8 9 10 6 H 0.000000 7 H 2.516524 0.000000 8 H 4.183306 4.806676 0.000000 9 C 2.926089 2.198154 3.495718 0.000000 10 H 3.921054 2.525366 4.183558 1.106398 0.000000 11 H 2.769093 2.505032 4.177161 1.105758 1.779984 12 C 3.484564 3.510543 2.208330 1.543537 2.196478 13 H 4.555532 4.204207 2.509930 2.201088 2.340696 14 H 3.624526 4.184556 2.566834 2.189856 2.918570 15 O 5.061743 4.485379 4.450822 5.140213 5.464433 16 C 3.747706 2.492640 3.657000 2.936909 3.133913 17 C 4.485529 3.762813 2.754672 3.418539 3.639975 18 H 4.361635 2.479471 4.417939 2.986255 2.790220 19 H 5.265570 4.304482 3.047189 3.596629 3.547149 20 C 4.225501 3.225710 4.587935 4.278543 4.553761 21 O 4.416911 3.314434 5.640678 4.889745 5.149619 22 C 5.227316 4.770723 3.443294 4.784240 5.084303 23 O 6.186877 5.945276 3.748478 5.760092 6.068644 11 12 13 14 15 11 H 0.000000 12 C 2.180764 0.000000 13 H 2.928318 1.104419 0.000000 14 H 2.299092 1.109647 1.778654 0.000000 15 O 6.050758 5.160406 5.469721 6.088842 0.000000 16 C 3.900384 3.334172 3.668393 4.359579 2.359001 17 C 4.471982 3.127932 3.196597 4.151815 2.353593 18 H 3.947401 3.661753 3.804085 4.724212 3.137909 19 H 4.693899 3.190274 2.877062 4.237428 3.232125 20 C 5.116877 4.688403 5.108361 5.638286 1.401075 21 O 5.573291 5.555827 6.069080 6.448406 2.292290 22 C 5.782832 4.434842 4.554804 5.362889 1.423884 23 O 6.755138 5.162930 5.166256 6.003506 2.299632 16 17 18 19 20 16 C 0.000000 17 C 1.478824 0.000000 18 H 1.104406 2.159249 0.000000 19 H 2.202752 1.095435 2.406640 0.000000 20 C 1.509101 2.383952 2.173488 3.270225 0.000000 21 O 2.458058 3.568574 2.841818 4.415230 1.209484 22 C 2.378678 1.480628 3.166591 2.200959 2.323648 23 O 3.567571 2.444629 4.305356 2.854321 3.462872 21 22 23 21 O 0.000000 22 C 3.472787 0.000000 23 O 4.545725 1.210106 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 1.328341 -0.391790 1.598228 2 6 0 1.368543 -1.323447 0.462375 3 6 0 1.414353 1.192718 -0.260866 4 6 0 1.416652 0.980154 1.219130 5 1 0 2.041159 -0.679630 2.390848 6 1 0 2.197661 1.533251 1.764999 7 1 0 1.446639 2.263327 -0.523199 8 1 0 1.162076 -2.376897 0.698063 9 6 0 2.547586 0.400517 -0.910158 10 1 0 2.503400 0.516495 -2.009572 11 1 0 3.506007 0.837996 -0.574387 12 6 0 2.487580 -1.089314 -0.511025 13 1 0 2.387266 -1.739867 -1.397850 14 1 0 3.425481 -1.386123 0.002358 15 8 0 -2.449593 0.189621 0.275389 16 6 0 -0.380654 0.588371 -0.785450 17 6 0 -0.622513 -0.870363 -0.762693 18 1 0 -0.240773 0.979631 -1.808710 19 1 0 -0.455535 -1.414869 -1.698433 20 6 0 -1.575775 1.214866 -0.109745 21 8 0 -1.805761 2.382932 0.103747 22 6 0 -1.927857 -1.081916 -0.096675 23 8 0 -2.533510 -2.104064 0.133008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2606319 0.6959123 0.5491909 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 784.8130430355 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.56D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Endo\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.008254 -0.001899 0.001971 Ang= 1.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.588721421 A.U. after 15 cycles NFock= 15 Conv=0.42D-08 -V/T= 2.0104 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 -0.002162045 0.067055418 0.034141689 2 6 0.010267609 -0.034160513 -0.048460913 3 6 -0.022577178 -0.004857618 -0.060810998 4 6 0.037361913 -0.048396328 0.047707120 5 1 -0.007010259 -0.012085594 -0.025191664 6 1 -0.012928474 0.003093244 -0.025600997 7 1 0.007168197 -0.005662104 -0.003759832 8 1 -0.000913531 0.006082498 0.001930410 9 6 0.012246881 0.004291868 -0.004356595 10 1 -0.004688690 -0.003059915 0.001345217 11 1 0.002131635 0.001607594 -0.006782314 12 6 0.009944635 0.006717096 -0.002786537 13 1 -0.005870109 -0.001131153 0.000662606 14 1 0.002958190 0.000902388 -0.005750215 15 8 0.002931033 0.001349668 0.009449641 16 6 0.010924551 0.033684470 0.044158473 17 6 -0.016951122 0.002206559 0.041061426 18 1 -0.003918489 -0.003180504 -0.009447632 19 1 -0.006594018 -0.008656686 0.002310229 20 6 -0.016250775 0.005028561 0.004645265 21 8 0.012512782 -0.013532460 0.002130065 22 6 -0.002847819 -0.014221628 -0.000327591 23 8 -0.005734915 0.016925141 0.003733148 ------------------------------------------------------------------- Cartesian Forces: Max 0.067055418 RMS 0.020344021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054107500 RMS 0.008676373 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 --- -0.02601 -0.00335 0.00196 0.00281 0.00588 Eigenvalues --- 0.01168 0.01241 0.01360 0.01607 0.02042 Eigenvalues --- 0.02329 0.02698 0.02854 0.03225 0.03420 Eigenvalues --- 0.03478 0.03685 0.03857 0.04010 0.04107 Eigenvalues --- 0.04201 0.04468 0.04563 0.04756 0.05861 Eigenvalues --- 0.05935 0.06255 0.06542 0.06886 0.07304 Eigenvalues --- 0.07739 0.07965 0.09935 0.10221 0.10558 Eigenvalues --- 0.11776 0.15510 0.16379 0.18524 0.19039 Eigenvalues --- 0.20226 0.21475 0.21811 0.22351 0.23190 Eigenvalues --- 0.23980 0.25485 0.26761 0.28106 0.28537 Eigenvalues --- 0.28775 0.28904 0.28981 0.29258 0.29319 Eigenvalues --- 0.29369 0.29519 0.29624 0.29810 0.30309 Eigenvalues --- 0.31865 0.75225 0.76142 Eigenvectors required to have negative eigenvalues: R6 R10 D5 D67 D32 1 0.72435 0.46593 -0.12499 0.11997 0.10246 D86 D85 D2 D34 A33 1 -0.09636 -0.09608 -0.09495 0.09465 -0.09168 RFO step: Lambda0=4.341707875D-02 Lambda=-7.06165076D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.351 Iteration 1 RMS(Cart)= 0.04230366 RMS(Int)= 0.00332533 Iteration 2 RMS(Cart)= 0.00494038 RMS(Int)= 0.00058237 Iteration 3 RMS(Cart)= 0.00000666 RMS(Int)= 0.00058235 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77717 -0.00023 0.00000 -0.02729 -0.02704 2.75012 R2 2.69493 -0.03541 0.00000 -0.02782 -0.02741 2.66751 R3 2.08659 -0.00691 0.00000 -0.00676 -0.00676 2.07983 R4 2.07692 -0.00614 0.00000 -0.00695 -0.00695 2.06998 R5 2.83747 0.00159 0.00000 -0.00501 -0.00425 2.83321 R6 4.49992 -0.04799 0.00000 0.24051 0.24026 4.74018 R7 2.82549 -0.00245 0.00000 -0.01514 -0.01502 2.81047 R8 2.08390 -0.00732 0.00000 -0.00666 -0.00666 2.07724 R9 2.88663 0.00151 0.00000 0.00298 0.00242 2.88905 R10 3.71391 -0.05411 0.00000 -0.09213 -0.09231 3.62161 R11 2.08202 -0.00633 0.00000 -0.00805 -0.00805 2.07397 R12 2.09079 -0.00564 0.00000 -0.00487 -0.00487 2.08592 R13 2.08958 -0.00622 0.00000 -0.00612 -0.00612 2.08346 R14 2.91686 0.00657 0.00000 0.00900 0.00924 2.92611 R15 2.08705 -0.00580 0.00000 -0.00576 -0.00576 2.08129 R16 2.09693 -0.00625 0.00000 -0.00365 -0.00365 2.09328 R17 2.64765 -0.00999 0.00000 -0.01467 -0.01482 2.63283 R18 2.69075 -0.00916 0.00000 0.00217 0.00223 2.69298 R19 2.79457 -0.00193 0.00000 -0.01761 -0.01807 2.77650 R20 2.08703 -0.00562 0.00000 -0.00301 -0.00301 2.08401 R21 2.85179 -0.00698 0.00000 -0.00064 -0.00080 2.85099 R22 2.07007 -0.00649 0.00000 -0.00820 -0.00820 2.06188 R23 2.79798 -0.00367 0.00000 -0.01602 -0.01583 2.78215 R24 2.28559 -0.01820 0.00000 -0.00474 -0.00474 2.28086 R25 2.28677 -0.01788 0.00000 -0.00410 -0.00410 2.28267 A1 1.98529 0.00739 0.00000 0.01534 0.01565 2.00093 A2 1.95184 0.00726 0.00000 0.02757 0.02617 1.97801 A3 1.98409 0.00152 0.00000 0.02421 0.02215 2.00624 A4 2.02279 0.00388 0.00000 0.02632 0.02470 2.04748 A5 2.00709 -0.00166 0.00000 0.02866 0.02578 2.03287 A6 1.82774 -0.00052 0.00000 -0.03389 -0.03367 1.79407 A7 2.01361 0.00281 0.00000 0.02237 0.02006 2.03367 A8 1.70684 0.00371 0.00000 -0.00520 -0.00465 1.70219 A9 1.83378 -0.00995 0.00000 -0.07016 -0.06938 1.76440 A10 1.95352 0.00503 0.00000 0.00453 0.00457 1.95809 A11 1.92396 -0.00290 0.00000 0.00656 0.00569 1.92965 A12 1.79456 0.00541 0.00000 0.02340 0.02464 1.81920 A13 1.96130 0.00408 0.00000 0.00844 0.00859 1.96989 A14 1.83567 -0.00408 0.00000 -0.02665 -0.02712 1.80855 A15 1.98739 -0.00747 0.00000 -0.01670 -0.01709 1.97030 A16 1.98210 0.00637 0.00000 0.01671 0.01663 1.99872 A17 1.97702 0.00032 0.00000 0.02174 0.01950 1.99652 A18 2.00440 0.00909 0.00000 0.03174 0.02975 2.03415 A19 1.91599 -0.00015 0.00000 -0.00010 0.00016 1.91616 A20 1.88469 -0.00188 0.00000 -0.00486 -0.00473 1.87996 A21 1.94101 0.00043 0.00000 0.00764 0.00695 1.94796 A22 1.87013 -0.00061 0.00000 -0.00093 -0.00103 1.86910 A23 1.93540 0.00185 0.00000 0.00246 0.00265 1.93805 A24 1.91457 0.00022 0.00000 -0.00477 -0.00458 1.91000 A25 1.92528 -0.00368 0.00000 0.00390 0.00462 1.92991 A26 1.94015 0.00130 0.00000 0.00391 0.00354 1.94369 A27 1.86323 -0.00027 0.00000 -0.00783 -0.00797 1.85526 A28 1.94383 0.00280 0.00000 0.00467 0.00442 1.94825 A29 1.92298 0.00108 0.00000 -0.00203 -0.00224 1.92075 A30 1.86577 -0.00123 0.00000 -0.00345 -0.00332 1.86245 A31 1.93169 0.00220 0.00000 -0.00123 -0.00133 1.93036 A32 2.03599 -0.00108 0.00000 0.03399 0.03366 2.06965 A33 1.59349 0.00684 0.00000 0.00179 0.00168 1.59517 A34 2.06706 -0.00893 0.00000 -0.03854 -0.03858 2.02847 A35 1.96539 0.00361 0.00000 0.00413 0.00373 1.96912 A36 1.84740 0.00209 0.00000 -0.00102 -0.00040 1.84700 A37 1.94775 -0.00169 0.00000 0.00050 0.00031 1.94805 A38 1.62968 0.00782 0.00000 -0.02872 -0.02922 1.60047 A39 1.78998 0.00039 0.00000 -0.02473 -0.02421 1.76576 A40 2.06980 -0.00941 0.00000 -0.01560 -0.01521 2.05459 A41 2.04007 0.00432 0.00000 0.02775 0.02689 2.06697 A42 1.86716 -0.00490 0.00000 0.00478 0.00424 1.87140 A43 2.03489 0.00256 0.00000 0.02500 0.02401 2.05889 A44 1.88937 -0.00111 0.00000 -0.00065 -0.00092 1.88845 A45 2.14074 -0.00317 0.00000 0.00086 0.00100 2.14174 A46 2.25306 0.00428 0.00000 -0.00023 -0.00010 2.25297 A47 1.88913 0.00171 0.00000 -0.00194 -0.00167 1.88746 A48 2.11919 -0.00400 0.00000 -0.00730 -0.00743 2.11176 A49 2.27485 0.00229 0.00000 0.00924 0.00911 2.28396 D1 -2.99733 0.00477 0.00000 0.04821 0.04857 -2.94876 D2 0.86409 -0.00275 0.00000 -0.05893 -0.05944 0.80464 D3 -1.13914 0.01049 0.00000 0.03324 0.03298 -1.10616 D4 1.00884 -0.01072 0.00000 -0.02528 -0.02525 0.98360 D5 -1.41292 -0.01824 0.00000 -0.13242 -0.13326 -1.54619 D6 2.86703 -0.00500 0.00000 -0.04025 -0.04084 2.82619 D7 0.08602 0.00220 0.00000 0.02694 0.02633 0.11235 D8 -2.24158 -0.01800 0.00000 -0.05875 -0.05925 -2.30082 D9 2.34691 0.02092 0.00000 0.10340 0.10331 2.45022 D10 0.01931 0.00072 0.00000 0.01771 0.01774 0.03705 D11 -0.85518 0.00691 0.00000 0.05640 0.05685 -0.79833 D12 -3.02035 0.00505 0.00000 0.04484 0.04525 -2.97510 D13 1.23409 0.00599 0.00000 0.05145 0.05197 1.28606 D14 3.00239 -0.00103 0.00000 -0.05180 -0.05221 2.95018 D15 0.83723 -0.00289 0.00000 -0.06336 -0.06382 0.77341 D16 -1.19152 -0.00195 0.00000 -0.05676 -0.05710 -1.24862 D17 1.14456 -0.00089 0.00000 -0.01479 -0.01481 1.12974 D18 -1.02061 -0.00276 0.00000 -0.02635 -0.02642 -1.04703 D19 -3.04936 -0.00181 0.00000 -0.01975 -0.01970 -3.06906 D20 0.86817 -0.00950 0.00000 -0.02476 -0.02383 0.84434 D21 2.93651 -0.00269 0.00000 -0.00871 -0.00775 2.92876 D22 -1.07660 -0.00591 0.00000 -0.00856 -0.00767 -1.08427 D23 2.95308 -0.00407 0.00000 -0.00870 -0.00900 2.94408 D24 -1.26177 0.00274 0.00000 0.00734 0.00708 -1.25469 D25 1.00831 -0.00048 0.00000 0.00750 0.00716 1.01547 D26 -1.25325 -0.00265 0.00000 -0.00800 -0.00881 -1.26207 D27 0.81508 0.00416 0.00000 0.00805 0.00726 0.82234 D28 3.08516 0.00094 0.00000 0.00820 0.00734 3.09251 D29 3.10550 -0.00611 0.00000 -0.00136 -0.00115 3.10434 D30 -0.86321 0.01020 0.00000 0.08081 0.08128 -0.78193 D31 -0.98111 0.00077 0.00000 0.01809 0.01808 -0.96302 D32 1.33337 0.01708 0.00000 0.10026 0.10051 1.43389 D33 1.14379 -0.00633 0.00000 0.01515 0.01519 1.15898 D34 -2.82492 0.00997 0.00000 0.09732 0.09763 -2.72729 D35 3.08507 -0.00285 0.00000 -0.02069 -0.02044 3.06462 D36 -1.16480 -0.00472 0.00000 -0.02459 -0.02424 -1.18904 D37 0.93665 -0.00539 0.00000 -0.02896 -0.02873 0.90793 D38 -1.00594 0.00458 0.00000 -0.00337 -0.00336 -1.00930 D39 1.02738 0.00271 0.00000 -0.00727 -0.00715 1.02022 D40 3.12883 0.00204 0.00000 -0.01163 -0.01164 3.11719 D41 1.07893 -0.00315 0.00000 -0.04411 -0.04448 1.03445 D42 3.11224 -0.00502 0.00000 -0.04801 -0.04828 3.06396 D43 -1.06949 -0.00569 0.00000 -0.05238 -0.05276 -1.12225 D44 -1.27413 0.01211 0.00000 -0.00232 -0.00221 -1.27634 D45 2.98083 0.00434 0.00000 -0.01735 -0.01729 2.96355 D46 0.96447 0.00467 0.00000 -0.00810 -0.00820 0.95626 D47 2.96188 0.00586 0.00000 -0.00668 -0.00651 2.95537 D48 0.93366 -0.00191 0.00000 -0.02171 -0.02159 0.91207 D49 -1.08271 -0.00158 0.00000 -0.01246 -0.01250 -1.09521 D50 0.80714 0.00825 0.00000 0.01195 0.01136 0.81850 D51 -1.22109 0.00048 0.00000 -0.00309 -0.00371 -1.22480 D52 3.04573 0.00081 0.00000 0.00617 0.00537 3.05110 D53 -0.05061 -0.00040 0.00000 -0.01536 -0.01517 -0.06578 D54 2.11243 0.00060 0.00000 -0.00421 -0.00403 2.10840 D55 -2.10337 0.00152 0.00000 -0.00687 -0.00683 -2.11020 D56 -2.18786 -0.00181 0.00000 -0.02230 -0.02217 -2.21003 D57 -0.02482 -0.00081 0.00000 -0.01115 -0.01104 -0.03586 D58 2.04256 0.00011 0.00000 -0.01381 -0.01384 2.02873 D59 2.03311 -0.00233 0.00000 -0.01968 -0.01966 2.01345 D60 -2.08704 -0.00133 0.00000 -0.00853 -0.00852 -2.09556 D61 -0.01965 -0.00041 0.00000 -0.01119 -0.01132 -0.03097 D62 -0.00252 0.00190 0.00000 0.00048 0.00046 -0.00206 D63 -3.13843 0.00177 0.00000 0.00256 0.00260 -3.13583 D64 0.00558 -0.00031 0.00000 0.00448 0.00433 0.00991 D65 -3.12985 -0.00061 0.00000 0.00328 0.00313 -3.12671 D66 0.22901 -0.00088 0.00000 0.00866 0.00806 0.23707 D67 -1.61945 -0.00647 0.00000 0.04677 0.04700 -1.57245 D68 2.34576 -0.00919 0.00000 -0.01820 -0.01845 2.32731 D69 2.03859 0.00928 0.00000 0.03217 0.03166 2.07025 D70 0.19013 0.00370 0.00000 0.07027 0.07059 0.26072 D71 -2.12785 0.00098 0.00000 0.00531 0.00515 -2.12270 D72 -2.11201 0.01076 0.00000 0.03458 0.03401 -2.07801 D73 2.32272 0.00517 0.00000 0.07268 0.07294 2.39566 D74 0.00474 0.00245 0.00000 0.00771 0.00749 0.01223 D75 -2.32554 0.00476 0.00000 -0.01882 -0.01872 -2.34426 D76 0.80989 0.00486 0.00000 -0.02107 -0.02104 0.78885 D77 -0.00151 -0.00271 0.00000 -0.00518 -0.00502 -0.00652 D78 3.13393 -0.00261 0.00000 -0.00743 -0.00733 3.12659 D79 2.14232 0.00210 0.00000 -0.00047 -0.00051 2.14181 D80 -1.00543 0.00220 0.00000 -0.00273 -0.00282 -1.00825 D81 1.80321 0.00085 0.00000 -0.04672 -0.04690 1.75631 D82 -1.34529 0.00116 0.00000 -0.04547 -0.04563 -1.39092 D83 -0.00636 -0.00140 0.00000 -0.00765 -0.00742 -0.01378 D84 3.12833 -0.00110 0.00000 -0.00639 -0.00615 3.12218 D85 -2.32715 -0.00508 0.00000 -0.07392 -0.07414 -2.40129 D86 0.80754 -0.00478 0.00000 -0.07266 -0.07287 0.73467 Item Value Threshold Converged? Maximum Force 0.054108 0.000450 NO RMS Force 0.008676 0.000300 NO Maximum Displacement 0.166430 0.001800 NO RMS Displacement 0.043777 0.001200 NO Predicted change in Energy=-1.229690D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.381605 -2.420124 0.190953 2 6 0 -0.953125 -2.618237 0.386146 3 6 0 -1.653685 -0.098653 0.024311 4 6 0 -2.778423 -1.070316 0.076352 5 1 0 -3.002356 -3.030973 0.863893 6 1 0 -3.635774 -0.795098 0.703808 7 1 0 -2.004006 0.935510 -0.102522 8 1 0 -0.570462 -3.640584 0.295343 9 6 0 -0.738406 -0.271372 1.236632 10 1 0 0.133058 0.399959 1.145578 11 1 0 -1.300922 0.047194 2.129740 12 6 0 -0.290520 -1.743686 1.407875 13 1 0 0.805821 -1.841547 1.369426 14 1 0 -0.609828 -2.125119 2.397615 15 8 0 -1.346476 -1.583702 -3.632860 16 6 0 -0.774488 -0.484020 -1.634414 17 6 0 0.028646 -1.710146 -1.736011 18 1 0 -0.157170 0.425887 -1.549653 19 1 0 1.086974 -1.660962 -1.475209 20 6 0 -1.639812 -0.455432 -2.869935 21 8 0 -2.466210 0.359381 -3.201510 22 6 0 -0.341230 -2.370146 -2.998992 23 8 0 0.066804 -3.386474 -3.508591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455303 0.000000 3 C 2.438619 2.640078 0.000000 4 C 1.411588 2.413244 1.487236 0.000000 5 H 1.100598 2.144282 3.335013 2.124746 0.000000 6 H 2.115814 3.259042 2.208038 1.097496 2.329374 7 H 3.389541 3.737949 1.099229 2.157557 4.202814 8 H 2.186472 1.095385 3.713772 3.395486 2.570795 9 C 2.900118 2.505435 1.528820 2.479159 3.588844 10 H 3.897140 3.296367 2.167556 3.432444 4.656336 11 H 3.318799 3.203998 2.139753 2.765545 3.737962 12 C 2.512191 1.499271 2.545309 2.901041 3.050751 13 H 3.447207 2.159624 3.300936 3.887626 4.021506 14 H 2.845273 2.099291 3.290710 3.347189 2.982795 15 O 4.048783 4.168620 3.959122 4.009026 5.005729 16 C 3.108583 2.944394 1.916472 2.699299 4.206175 17 C 3.166476 2.508397 2.919911 3.402011 4.206075 18 H 4.009688 3.694259 2.234293 3.428335 5.086273 19 H 3.922176 2.922845 3.492933 4.206839 4.906216 20 C 3.712049 3.968795 2.916187 3.217938 4.736181 21 O 4.386526 4.901726 3.357963 3.589692 5.320663 22 C 3.787001 3.448930 4.002821 4.133667 4.737105 23 O 4.540393 4.098709 5.123597 5.129495 5.353946 6 7 8 9 10 6 H 0.000000 7 H 2.511541 0.000000 8 H 4.202353 4.811858 0.000000 9 C 2.992145 2.202645 3.502258 0.000000 10 H 3.978368 2.532116 4.188534 1.103823 0.000000 11 H 2.862564 2.503283 4.183095 1.102520 1.774631 12 C 3.547711 3.520713 2.216826 1.548429 2.200779 13 H 4.611493 4.215898 2.506859 2.206290 2.350971 14 H 3.714066 4.190688 2.591858 2.191070 2.914703 15 O 4.966837 4.386577 4.501526 5.079755 5.381208 16 C 3.708236 2.423525 3.705332 2.879137 3.055064 17 C 4.496444 3.714762 2.865645 3.390435 3.573094 18 H 4.320831 2.400981 4.484529 2.930425 2.710937 19 H 5.272778 4.263812 3.130632 3.552049 3.467834 20 C 4.107417 3.118642 4.616026 4.208362 4.472036 21 O 4.237005 3.185794 5.641060 4.804193 5.065078 22 C 5.200531 4.699119 3.538248 4.743744 5.007583 23 O 6.178076 5.879550 3.865306 5.733181 6.000230 11 12 13 14 15 11 H 0.000000 12 C 2.179277 0.000000 13 H 2.929809 1.101372 0.000000 14 H 2.295280 1.107715 1.772469 0.000000 15 O 5.989111 5.152635 5.451764 6.099378 0.000000 16 C 3.837731 3.328138 3.655586 4.356326 2.351650 17 C 4.449722 3.160223 3.203904 4.203179 2.346271 18 H 3.871629 3.670395 3.819637 4.721595 3.129320 19 H 4.649247 3.196327 2.864194 4.253627 3.253169 20 C 5.036291 4.666888 5.086710 5.621015 1.393232 21 O 5.466039 5.513887 6.036864 6.400710 2.283734 22 C 5.750515 4.451460 4.547330 5.408839 1.425062 23 O 6.741774 5.195967 5.169912 6.077180 2.294077 16 17 18 19 20 16 C 0.000000 17 C 1.469262 0.000000 18 H 1.102813 2.152183 0.000000 19 H 2.208071 1.091098 2.430714 0.000000 20 C 1.508680 2.375678 2.172118 3.291493 0.000000 21 O 2.455411 3.557378 2.839846 4.437006 1.206978 22 C 2.367964 1.472253 3.154720 2.205589 2.317132 23 O 3.555918 2.439994 4.292050 2.855308 3.451294 21 22 23 21 O 0.000000 22 C 3.465093 0.000000 23 O 4.532316 1.207935 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 1.357214 -0.343976 1.613512 2 6 0 1.438398 -1.329231 0.545529 3 6 0 1.365737 1.171826 -0.296759 4 6 0 1.398408 0.998768 1.180013 5 1 0 2.007994 -0.575345 2.470408 6 1 0 2.104206 1.632001 1.732609 7 1 0 1.361570 2.231033 -0.590641 8 1 0 1.225403 -2.371631 0.806109 9 6 0 2.493304 0.376947 -0.955583 10 1 0 2.409810 0.450042 -2.053814 11 1 0 3.447752 0.849798 -0.670996 12 6 0 2.493311 -1.101454 -0.495187 13 1 0 2.373809 -1.791352 -1.345351 14 1 0 3.460890 -1.350212 -0.016706 15 8 0 -2.428841 0.205581 0.288215 16 6 0 -0.376336 0.555554 -0.804945 17 6 0 -0.647123 -0.888262 -0.776667 18 1 0 -0.245723 0.946315 -1.827903 19 1 0 -0.452847 -1.470943 -1.678462 20 6 0 -1.543998 1.206918 -0.106083 21 8 0 -1.741237 2.376597 0.116951 22 6 0 -1.940375 -1.076047 -0.098608 23 8 0 -2.570434 -2.079174 0.137761 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2594680 0.6984876 0.5542140 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 786.4220913328 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.52D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Endo\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.008438 -0.002435 0.001016 Ang= 1.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.600871014 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0102 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 -0.001110732 0.055049083 0.031859417 2 6 0.009444055 -0.027351290 -0.041285272 3 6 -0.016516452 -0.007483516 -0.057565632 4 6 0.029649276 -0.037714060 0.045588522 5 1 -0.005501285 -0.012171208 -0.024287947 6 1 -0.011295230 0.003442252 -0.024779530 7 1 0.005307445 -0.003957770 -0.001231385 8 1 -0.000786885 0.003935761 0.002971111 9 6 0.010120370 0.002618697 -0.003912285 10 1 -0.003054184 -0.002490233 0.001093839 11 1 0.001589670 0.001525468 -0.005057494 12 6 0.007569569 0.006996650 -0.004631050 13 1 -0.004195768 -0.000772651 0.000429206 14 1 0.002393121 0.000718665 -0.004094082 15 8 0.001553456 0.000464776 0.007155230 16 6 0.007856961 0.033353328 0.042871576 17 6 -0.016148214 0.000544432 0.033648438 18 1 -0.002417378 -0.002140798 -0.009120686 19 1 -0.004823938 -0.008213268 0.002378987 20 6 -0.012278467 0.001722934 0.004130958 21 8 0.009067339 -0.008769211 0.000893041 22 6 -0.002885105 -0.011102974 0.000559810 23 8 -0.003537622 0.011794933 0.002385227 ------------------------------------------------------------------- Cartesian Forces: Max 0.057565632 RMS 0.017779991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048367353 RMS 0.007343402 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 --- -0.02722 -0.00061 0.00197 0.00287 0.00603 Eigenvalues --- 0.01163 0.01239 0.01356 0.01556 0.02030 Eigenvalues --- 0.02318 0.02689 0.02864 0.03218 0.03394 Eigenvalues --- 0.03462 0.03667 0.03847 0.04000 0.04098 Eigenvalues --- 0.04182 0.04457 0.04563 0.04750 0.05802 Eigenvalues --- 0.05901 0.06205 0.06533 0.06884 0.07276 Eigenvalues --- 0.07727 0.07902 0.09917 0.10178 0.10514 Eigenvalues --- 0.11740 0.15478 0.16273 0.18501 0.19006 Eigenvalues --- 0.20222 0.21454 0.21802 0.22324 0.23164 Eigenvalues --- 0.23956 0.25472 0.26760 0.28097 0.28537 Eigenvalues --- 0.28767 0.28900 0.28981 0.29256 0.29315 Eigenvalues --- 0.29367 0.29521 0.29621 0.29810 0.30297 Eigenvalues --- 0.31845 0.75224 0.76141 Eigenvectors required to have negative eigenvalues: R6 R10 D5 D67 D32 1 0.71115 0.47829 -0.13555 0.12087 0.11126 D2 D34 D86 D85 D11 1 -0.10031 0.10021 -0.09684 -0.09483 0.09300 RFO step: Lambda0=3.505255903D-02 Lambda=-6.10035022D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.369 Iteration 1 RMS(Cart)= 0.04400026 RMS(Int)= 0.00338387 Iteration 2 RMS(Cart)= 0.00502522 RMS(Int)= 0.00059493 Iteration 3 RMS(Cart)= 0.00000710 RMS(Int)= 0.00059491 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75012 0.00035 0.00000 -0.02620 -0.02597 2.72416 R2 2.66751 -0.02606 0.00000 -0.01318 -0.01273 2.65478 R3 2.07983 -0.00499 0.00000 -0.00558 -0.00558 2.07425 R4 2.06998 -0.00420 0.00000 -0.00473 -0.00473 2.06525 R5 2.83321 0.00185 0.00000 -0.00255 -0.00179 2.83143 R6 4.74018 -0.04120 0.00000 0.24112 0.24081 4.98099 R7 2.81047 -0.00145 0.00000 -0.01394 -0.01376 2.79671 R8 2.07724 -0.00527 0.00000 -0.00487 -0.00487 2.07238 R9 2.88905 0.00141 0.00000 0.00317 0.00261 2.89166 R10 3.62161 -0.04837 0.00000 -0.10185 -0.10203 3.51958 R11 2.07397 -0.00448 0.00000 -0.00641 -0.00641 2.06756 R12 2.08592 -0.00401 0.00000 -0.00349 -0.00349 2.08244 R13 2.08346 -0.00447 0.00000 -0.00496 -0.00496 2.07850 R14 2.92611 0.00483 0.00000 0.00727 0.00753 2.93364 R15 2.08129 -0.00412 0.00000 -0.00430 -0.00430 2.07699 R16 2.09328 -0.00460 0.00000 -0.00276 -0.00276 2.09052 R17 2.63283 -0.00717 0.00000 -0.01350 -0.01364 2.61919 R18 2.69298 -0.00648 0.00000 0.00496 0.00503 2.69800 R19 2.77650 -0.00042 0.00000 -0.01459 -0.01512 2.76138 R20 2.08401 -0.00382 0.00000 -0.00105 -0.00105 2.08296 R21 2.85099 -0.00471 0.00000 0.00289 0.00274 2.85373 R22 2.06188 -0.00448 0.00000 -0.00620 -0.00620 2.05567 R23 2.78215 -0.00230 0.00000 -0.01544 -0.01526 2.76689 R24 2.28086 -0.01237 0.00000 -0.00285 -0.00285 2.27800 R25 2.28267 -0.01212 0.00000 -0.00232 -0.00232 2.28034 A1 2.00093 0.00573 0.00000 0.01365 0.01387 2.01481 A2 1.97801 0.00588 0.00000 0.02898 0.02741 2.00542 A3 2.00624 0.00139 0.00000 0.02225 0.02000 2.02624 A4 2.04748 0.00302 0.00000 0.02197 0.02054 2.06803 A5 2.03287 -0.00171 0.00000 0.02595 0.02293 2.05579 A6 1.79407 -0.00053 0.00000 -0.03544 -0.03512 1.75895 A7 2.03367 0.00226 0.00000 0.01610 0.01405 2.04772 A8 1.70219 0.00373 0.00000 0.00138 0.00164 1.70383 A9 1.76440 -0.00903 0.00000 -0.07255 -0.07172 1.69268 A10 1.95809 0.00377 0.00000 0.00042 0.00045 1.95854 A11 1.92965 -0.00219 0.00000 0.00591 0.00504 1.93469 A12 1.81920 0.00528 0.00000 0.02488 0.02613 1.84533 A13 1.96989 0.00307 0.00000 0.00604 0.00631 1.97620 A14 1.80855 -0.00323 0.00000 -0.02221 -0.02268 1.78587 A15 1.97030 -0.00670 0.00000 -0.01572 -0.01609 1.95421 A16 1.99872 0.00491 0.00000 0.01524 0.01521 2.01393 A17 1.99652 0.00067 0.00000 0.02229 0.01997 2.01649 A18 2.03415 0.00672 0.00000 0.02764 0.02542 2.05957 A19 1.91616 -0.00010 0.00000 -0.00055 -0.00027 1.91589 A20 1.87996 -0.00124 0.00000 -0.00288 -0.00277 1.87720 A21 1.94796 0.00020 0.00000 0.00639 0.00573 1.95369 A22 1.86910 -0.00050 0.00000 -0.00066 -0.00076 1.86834 A23 1.93805 0.00132 0.00000 0.00184 0.00208 1.94012 A24 1.91000 0.00021 0.00000 -0.00463 -0.00449 1.90551 A25 1.92991 -0.00227 0.00000 0.00776 0.00848 1.93839 A26 1.94369 0.00081 0.00000 0.00227 0.00187 1.94556 A27 1.85526 -0.00017 0.00000 -0.00755 -0.00766 1.84761 A28 1.94825 0.00189 0.00000 0.00418 0.00398 1.95223 A29 1.92075 0.00058 0.00000 -0.00435 -0.00459 1.91615 A30 1.86245 -0.00087 0.00000 -0.00348 -0.00335 1.85910 A31 1.93036 0.00168 0.00000 -0.00183 -0.00192 1.92843 A32 2.06965 -0.00094 0.00000 0.03298 0.03261 2.10227 A33 1.59517 0.00631 0.00000 0.00797 0.00795 1.60312 A34 2.02847 -0.00745 0.00000 -0.03432 -0.03432 1.99415 A35 1.96912 0.00269 0.00000 -0.00090 -0.00142 1.96770 A36 1.84700 0.00139 0.00000 -0.00295 -0.00235 1.84466 A37 1.94805 -0.00138 0.00000 -0.00242 -0.00250 1.94555 A38 1.60047 0.00666 0.00000 -0.02919 -0.02968 1.57079 A39 1.76576 0.00021 0.00000 -0.02514 -0.02468 1.74109 A40 2.05459 -0.00826 0.00000 -0.01436 -0.01387 2.04072 A41 2.06697 0.00370 0.00000 0.02529 0.02432 2.09128 A42 1.87140 -0.00377 0.00000 0.00605 0.00555 1.87695 A43 2.05889 0.00193 0.00000 0.02199 0.02096 2.07985 A44 1.88845 -0.00069 0.00000 0.00053 0.00024 1.88870 A45 2.14174 -0.00217 0.00000 0.00197 0.00210 2.14384 A46 2.25297 0.00286 0.00000 -0.00253 -0.00239 2.25058 A47 1.88746 0.00137 0.00000 -0.00192 -0.00169 1.88577 A48 2.11176 -0.00293 0.00000 -0.00681 -0.00692 2.10483 A49 2.28396 0.00156 0.00000 0.00872 0.00861 2.29256 D1 -2.94876 0.00368 0.00000 0.04339 0.04380 -2.90496 D2 0.80464 -0.00286 0.00000 -0.06513 -0.06551 0.73914 D3 -1.10616 0.00894 0.00000 0.03213 0.03188 -1.07428 D4 0.98360 -0.01083 0.00000 -0.03615 -0.03616 0.94743 D5 -1.54619 -0.01736 0.00000 -0.14467 -0.14547 -1.69166 D6 2.82619 -0.00556 0.00000 -0.04741 -0.04808 2.77811 D7 0.11235 0.00173 0.00000 0.02808 0.02752 0.13987 D8 -2.30082 -0.01582 0.00000 -0.06151 -0.06201 -2.36283 D9 2.45022 0.01858 0.00000 0.11194 0.11182 2.56204 D10 0.03705 0.00103 0.00000 0.02235 0.02229 0.05934 D11 -0.79833 0.00568 0.00000 0.06116 0.06160 -0.73673 D12 -2.97510 0.00430 0.00000 0.04838 0.04870 -2.92641 D13 1.28606 0.00503 0.00000 0.05570 0.05612 1.34218 D14 2.95018 -0.00109 0.00000 -0.04853 -0.04868 2.90150 D15 0.77341 -0.00246 0.00000 -0.06131 -0.06159 0.71182 D16 -1.24862 -0.00174 0.00000 -0.05399 -0.05416 -1.30278 D17 1.12974 -0.00109 0.00000 -0.01446 -0.01442 1.11532 D18 -1.04703 -0.00246 0.00000 -0.02724 -0.02732 -1.07436 D19 -3.06906 -0.00174 0.00000 -0.01992 -0.01990 -3.08895 D20 0.84434 -0.00731 0.00000 -0.02250 -0.02150 0.82285 D21 2.92876 -0.00185 0.00000 -0.00723 -0.00619 2.92256 D22 -1.08427 -0.00490 0.00000 -0.00950 -0.00851 -1.09278 D23 2.94408 -0.00298 0.00000 -0.00878 -0.00899 2.93509 D24 -1.25469 0.00248 0.00000 0.00650 0.00631 -1.24838 D25 1.01547 -0.00056 0.00000 0.00423 0.00399 1.01946 D26 -1.26207 -0.00183 0.00000 -0.01028 -0.01116 -1.27322 D27 0.82234 0.00363 0.00000 0.00499 0.00415 0.82649 D28 3.09251 0.00059 0.00000 0.00273 0.00183 3.09434 D29 3.10434 -0.00459 0.00000 0.00454 0.00470 3.10904 D30 -0.78193 0.01072 0.00000 0.09369 0.09407 -0.68786 D31 -0.96302 0.00069 0.00000 0.01758 0.01753 -0.94550 D32 1.43389 0.01600 0.00000 0.10673 0.10689 1.54078 D33 1.15898 -0.00531 0.00000 0.01681 0.01685 1.17583 D34 -2.72729 0.01001 0.00000 0.10596 0.10622 -2.62107 D35 3.06462 -0.00231 0.00000 -0.01976 -0.01949 3.04514 D36 -1.18904 -0.00365 0.00000 -0.02245 -0.02207 -1.21112 D37 0.90793 -0.00407 0.00000 -0.02617 -0.02596 0.88196 D38 -1.00930 0.00336 0.00000 -0.00974 -0.00978 -1.01907 D39 1.02022 0.00202 0.00000 -0.01242 -0.01236 1.00786 D40 3.11719 0.00160 0.00000 -0.01615 -0.01625 3.10094 D41 1.03445 -0.00329 0.00000 -0.04498 -0.04536 0.98909 D42 3.06396 -0.00463 0.00000 -0.04766 -0.04795 3.01602 D43 -1.12225 -0.00505 0.00000 -0.05139 -0.05184 -1.17409 D44 -1.27634 0.01009 0.00000 -0.00761 -0.00754 -1.28388 D45 2.96355 0.00327 0.00000 -0.02160 -0.02168 2.94187 D46 0.95626 0.00325 0.00000 -0.01445 -0.01454 0.94173 D47 2.95537 0.00510 0.00000 -0.00901 -0.00892 2.94645 D48 0.91207 -0.00172 0.00000 -0.02300 -0.02305 0.88902 D49 -1.09521 -0.00174 0.00000 -0.01585 -0.01591 -1.11112 D50 0.81850 0.00719 0.00000 0.00689 0.00630 0.82480 D51 -1.22480 0.00036 0.00000 -0.00710 -0.00783 -1.23263 D52 3.05110 0.00035 0.00000 0.00005 -0.00069 3.05041 D53 -0.06578 -0.00048 0.00000 -0.01844 -0.01824 -0.08402 D54 2.10840 0.00028 0.00000 -0.00670 -0.00647 2.10192 D55 -2.11020 0.00075 0.00000 -0.01122 -0.01113 -2.12134 D56 -2.21003 -0.00145 0.00000 -0.02362 -0.02352 -2.23356 D57 -0.03586 -0.00069 0.00000 -0.01188 -0.01175 -0.04761 D58 2.02873 -0.00022 0.00000 -0.01640 -0.01641 2.01231 D59 2.01345 -0.00176 0.00000 -0.02104 -0.02104 1.99241 D60 -2.09556 -0.00100 0.00000 -0.00930 -0.00927 -2.10483 D61 -0.03097 -0.00053 0.00000 -0.01382 -0.01393 -0.04491 D62 -0.00206 0.00130 0.00000 0.00445 0.00442 0.00237 D63 -3.13583 0.00125 0.00000 0.00830 0.00833 -3.12750 D64 0.00991 0.00003 0.00000 0.00137 0.00123 0.01114 D65 -3.12671 -0.00017 0.00000 0.00198 0.00183 -3.12489 D66 0.23707 -0.00103 0.00000 0.01090 0.01026 0.24734 D67 -1.57245 -0.00563 0.00000 0.05214 0.05240 -1.52005 D68 2.32731 -0.00816 0.00000 -0.01408 -0.01433 2.31298 D69 2.07025 0.00832 0.00000 0.03968 0.03905 2.10929 D70 0.26072 0.00372 0.00000 0.08092 0.08118 0.34190 D71 -2.12270 0.00119 0.00000 0.01470 0.01446 -2.10825 D72 -2.07801 0.00917 0.00000 0.03414 0.03352 -2.04448 D73 2.39566 0.00457 0.00000 0.07538 0.07566 2.47131 D74 0.01223 0.00204 0.00000 0.00916 0.00893 0.02117 D75 -2.34426 0.00438 0.00000 -0.02243 -0.02232 -2.36658 D76 0.78885 0.00440 0.00000 -0.02658 -0.02652 0.76234 D77 -0.00652 -0.00210 0.00000 -0.00845 -0.00828 -0.01481 D78 3.12659 -0.00207 0.00000 -0.01260 -0.01248 3.11411 D79 2.14181 0.00131 0.00000 -0.01294 -0.01304 2.12877 D80 -1.00825 0.00133 0.00000 -0.01709 -0.01724 -1.02549 D81 1.75631 0.00096 0.00000 -0.04445 -0.04466 1.71165 D82 -1.39092 0.00117 0.00000 -0.04521 -0.04540 -1.43632 D83 -0.01378 -0.00133 0.00000 -0.00680 -0.00659 -0.02037 D84 3.12218 -0.00112 0.00000 -0.00756 -0.00733 3.11484 D85 -2.40129 -0.00475 0.00000 -0.07437 -0.07455 -2.47584 D86 0.73467 -0.00455 0.00000 -0.07513 -0.07530 0.65937 Item Value Threshold Converged? Maximum Force 0.048367 0.000450 NO RMS Force 0.007343 0.000300 NO Maximum Displacement 0.178029 0.001800 NO RMS Displacement 0.045362 0.001200 NO Predicted change in Energy=-1.185910D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.393208 -2.427104 0.220585 2 6 0 -0.991292 -2.661701 0.460779 3 6 0 -1.639955 -0.118600 -0.003538 4 6 0 -2.762651 -1.080012 0.070711 5 1 0 -3.074435 -3.051541 0.812896 6 1 0 -3.664878 -0.775619 0.609599 7 1 0 -1.985338 0.911480 -0.152857 8 1 0 -0.608866 -3.680718 0.362080 9 6 0 -0.708979 -0.274360 1.200846 10 1 0 0.170630 0.378158 1.078930 11 1 0 -1.252909 0.080178 2.088656 12 6 0 -0.284887 -1.751727 1.418860 13 1 0 0.805623 -1.876870 1.362860 14 1 0 -0.588005 -2.083073 2.429866 15 8 0 -1.360820 -1.566002 -3.605501 16 6 0 -0.768955 -0.482477 -1.609087 17 6 0 0.058605 -1.678765 -1.748101 18 1 0 -0.172917 0.441885 -1.536559 19 1 0 1.106246 -1.648687 -1.456750 20 6 0 -1.669600 -0.465794 -2.821130 21 8 0 -2.533424 0.322904 -3.112535 22 6 0 -0.313883 -2.329337 -3.005805 23 8 0 0.110704 -3.320879 -3.546830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441561 0.000000 3 C 2.438609 2.665279 0.000000 4 C 1.404852 2.406575 1.479957 0.000000 5 H 1.097645 2.148359 3.365478 2.129548 0.000000 6 H 2.120349 3.275288 2.215384 1.094107 2.360036 7 H 3.384074 3.759294 1.096654 2.149473 4.221889 8 H 2.185279 1.092881 3.726326 3.389300 2.584208 9 C 2.903764 2.515312 1.530202 2.478678 3.668600 10 H 3.896091 3.312539 2.167193 3.427375 4.729066 11 H 3.328128 3.199426 2.136959 2.774430 3.840987 12 C 2.517343 1.498326 2.554707 2.899658 3.136605 13 H 3.440941 2.158383 3.307478 3.877784 4.091108 14 H 2.873681 2.091592 3.299577 3.361671 3.120074 15 O 4.055398 4.227498 3.891917 3.964322 4.966441 16 C 3.125295 3.013767 1.862480 2.674620 4.216791 17 C 3.232201 2.635829 2.891836 3.409701 4.273074 18 H 4.030924 3.780389 2.194651 3.406788 5.113000 19 H 3.957975 3.017081 3.463323 4.198201 4.959575 20 C 3.690850 4.006623 2.839057 3.151947 4.676087 21 O 4.323412 4.904549 3.264823 3.486226 5.204668 22 C 3.839628 3.547753 3.957199 4.125800 4.767044 23 O 4.611055 4.208306 5.086680 5.134614 5.406003 6 7 8 9 10 6 H 0.000000 7 H 2.499699 0.000000 8 H 4.223751 4.821630 0.000000 9 C 3.055842 2.206314 3.509534 0.000000 10 H 4.032691 2.539671 4.194755 1.101978 0.000000 11 H 2.955942 2.500379 4.188102 1.099893 1.770537 12 C 3.609990 3.529093 2.223231 1.552416 2.204418 13 H 4.665355 4.226317 2.501242 2.210951 2.359870 14 H 3.806568 4.194084 2.613168 2.190107 2.908301 15 O 4.868311 4.295194 4.558416 5.019383 5.298018 16 C 3.659900 2.354424 3.760302 2.818267 2.974718 17 C 4.498749 3.664952 2.984325 3.355268 3.497940 18 H 4.275757 2.328094 4.559686 2.879888 2.638725 19 H 5.272160 4.220484 3.221630 3.499519 3.378336 20 C 3.980832 3.019313 4.646904 4.139532 4.394220 21 O 4.042427 3.067004 5.639668 4.721289 4.988320 22 C 5.168593 4.629899 3.640865 4.698398 4.924464 23 O 6.165166 5.815953 3.990845 5.700314 5.923185 11 12 13 14 15 11 H 0.000000 12 C 2.177514 0.000000 13 H 2.931615 1.099095 0.000000 14 H 2.288706 1.106257 1.767264 0.000000 15 O 5.928320 5.141627 5.429063 6.106575 0.000000 16 C 3.771484 3.318701 3.640892 4.348309 2.347339 17 C 4.419802 3.186369 3.205520 4.246996 2.340388 18 H 3.799921 3.682251 3.839375 4.720195 3.118212 19 H 4.596138 3.196091 2.844757 4.262037 3.272672 20 C 4.957591 4.642043 5.061980 5.599857 1.386016 21 O 5.361997 5.467499 6.001450 6.347565 2.277275 22 C 5.713236 4.462301 4.532467 5.448148 1.427723 23 O 6.722003 5.222720 5.164604 6.143392 2.290943 16 17 18 19 20 16 C 0.000000 17 C 1.461261 0.000000 18 H 1.102255 2.143714 0.000000 19 H 2.213510 1.087815 2.452166 0.000000 20 C 1.510129 2.368413 2.171189 3.311508 0.000000 21 O 2.454047 3.547812 2.840748 4.458250 1.205468 22 C 2.359831 1.464176 3.139781 2.208987 2.311896 23 O 3.547559 2.436120 4.275514 2.855830 3.442039 21 22 23 21 O 0.000000 22 C 3.460077 0.000000 23 O 4.522961 1.206706 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 1.387657 -0.289408 1.628835 2 6 0 1.510313 -1.325809 0.634388 3 6 0 1.316089 1.147206 -0.340385 4 6 0 1.382018 1.025038 1.133046 5 1 0 1.967932 -0.457250 2.545314 6 1 0 2.005716 1.738210 1.680272 7 1 0 1.281560 2.193021 -0.668609 8 1 0 1.296806 -2.356919 0.926988 9 6 0 2.435961 0.343008 -1.004215 10 1 0 2.312123 0.364943 -2.098993 11 1 0 3.386419 0.847768 -0.777036 12 6 0 2.494170 -1.115596 -0.475935 13 1 0 2.353273 -1.848799 -1.282515 14 1 0 3.490507 -1.316186 -0.039034 15 8 0 -2.409553 0.221586 0.299800 16 6 0 -0.370763 0.522975 -0.823809 17 6 0 -0.670199 -0.906776 -0.785954 18 1 0 -0.258204 0.907697 -1.850594 19 1 0 -0.449360 -1.528815 -1.650616 20 6 0 -1.512509 1.198612 -0.102409 21 8 0 -1.674109 2.370203 0.130854 22 6 0 -1.951816 -1.071156 -0.097298 23 8 0 -2.605375 -2.055819 0.146501 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577185 0.7010122 0.5594136 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 787.9995828307 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.48D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Endo\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.010083 -0.002877 0.001066 Ang= 1.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.612487659 A.U. after 15 cycles NFock= 15 Conv=0.42D-08 -V/T= 2.0100 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 -0.001365124 0.046480886 0.029831533 2 6 0.008825315 -0.020739990 -0.035247160 3 6 -0.011511823 -0.009409593 -0.052537462 4 6 0.023355814 -0.030341276 0.043262591 5 1 -0.003849510 -0.011770197 -0.023428990 6 1 -0.009451447 0.003191833 -0.023911244 7 1 0.003675979 -0.002578802 0.001079080 8 1 -0.001042108 0.002206524 0.004137637 9 6 0.008001040 0.001193690 -0.003227877 10 1 -0.001827256 -0.002148175 0.000809840 11 1 0.001231970 0.001582568 -0.003628202 12 6 0.005638047 0.006669048 -0.005808411 13 1 -0.002924153 -0.000416142 0.000187040 14 1 0.002068181 0.000553326 -0.002829725 15 8 0.000426116 -0.000280250 0.005452583 16 6 0.005441512 0.032272001 0.039264795 17 6 -0.014831559 -0.000827159 0.027044225 18 1 -0.001475853 -0.001366774 -0.008508393 19 1 -0.003466641 -0.007745110 0.002271066 20 6 -0.008849005 -0.000566625 0.003229112 21 8 0.006524986 -0.005302000 0.000105072 22 6 -0.002620855 -0.008832983 0.001105366 23 8 -0.001973625 0.008175201 0.001347525 ------------------------------------------------------------------- Cartesian Forces: Max 0.052537462 RMS 0.015622101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041398776 RMS 0.006186999 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 --- -0.02777 0.00188 0.00212 0.00334 0.00650 Eigenvalues --- 0.01154 0.01236 0.01346 0.01512 0.02019 Eigenvalues --- 0.02305 0.02678 0.02885 0.03208 0.03354 Eigenvalues --- 0.03441 0.03642 0.03833 0.03988 0.04089 Eigenvalues --- 0.04159 0.04442 0.04550 0.04764 0.05729 Eigenvalues --- 0.05852 0.06133 0.06518 0.06881 0.07250 Eigenvalues --- 0.07708 0.07807 0.09881 0.10112 0.10455 Eigenvalues --- 0.11693 0.15453 0.16149 0.18408 0.18973 Eigenvalues --- 0.20202 0.21428 0.21793 0.22292 0.23130 Eigenvalues --- 0.23925 0.25456 0.26763 0.28087 0.28537 Eigenvalues --- 0.28757 0.28895 0.28981 0.29254 0.29312 Eigenvalues --- 0.29365 0.29520 0.29618 0.29810 0.30283 Eigenvalues --- 0.31779 0.75224 0.76139 Eigenvectors required to have negative eigenvalues: R6 R10 D5 D67 D32 1 0.69387 0.50079 -0.14314 0.12224 0.11826 D34 D2 D11 D86 D85 1 0.10376 -0.10324 0.09747 -0.09595 -0.09199 RFO step: Lambda0=2.751287677D-02 Lambda=-5.20093069D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.579 Iteration 1 RMS(Cart)= 0.04407436 RMS(Int)= 0.00413737 Iteration 2 RMS(Cart)= 0.00446460 RMS(Int)= 0.00102954 Iteration 3 RMS(Cart)= 0.00001080 RMS(Int)= 0.00102950 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00102950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72416 0.00074 0.00000 -0.03089 -0.03032 2.69383 R2 2.65478 -0.02045 0.00000 -0.03311 -0.03197 2.62282 R3 2.07425 -0.00356 0.00000 -0.00854 -0.00854 2.06571 R4 2.06525 -0.00280 0.00000 -0.00460 -0.00460 2.06065 R5 2.83143 0.00188 0.00000 0.00093 0.00151 2.83294 R6 4.98099 -0.03481 0.00000 0.23710 0.23675 5.21775 R7 2.79671 -0.00057 0.00000 -0.02817 -0.02768 2.76903 R8 2.07238 -0.00373 0.00000 -0.00662 -0.00662 2.06575 R9 2.89166 0.00113 0.00000 -0.00406 -0.00472 2.88694 R10 3.51958 -0.04140 0.00000 0.03632 0.03603 3.55561 R11 2.06756 -0.00309 0.00000 -0.00738 -0.00738 2.06018 R12 2.08244 -0.00281 0.00000 -0.00457 -0.00457 2.07786 R13 2.07850 -0.00303 0.00000 -0.00390 -0.00390 2.07460 R14 2.93364 0.00305 0.00000 0.00615 0.00602 2.93967 R15 2.07699 -0.00286 0.00000 -0.00475 -0.00475 2.07223 R16 2.09052 -0.00332 0.00000 -0.00396 -0.00396 2.08656 R17 2.61919 -0.00505 0.00000 -0.01225 -0.01254 2.60666 R18 2.69800 -0.00448 0.00000 0.00002 -0.00010 2.69790 R19 2.76138 0.00081 0.00000 -0.02133 -0.02194 2.73944 R20 2.08296 -0.00251 0.00000 -0.00600 -0.00600 2.07696 R21 2.85373 -0.00295 0.00000 -0.00187 -0.00194 2.85179 R22 2.05567 -0.00295 0.00000 -0.00567 -0.00567 2.05000 R23 2.76689 -0.00132 0.00000 -0.01488 -0.01467 2.75222 R24 2.27800 -0.00817 0.00000 -0.00218 -0.00218 2.27582 R25 2.28034 -0.00802 0.00000 -0.00168 -0.00168 2.27866 A1 2.01481 0.00450 0.00000 0.02038 0.01965 2.03446 A2 2.00542 0.00458 0.00000 0.04073 0.03617 2.04159 A3 2.02624 0.00110 0.00000 0.03749 0.03200 2.05824 A4 2.06803 0.00238 0.00000 0.02075 0.01907 2.08709 A5 2.05579 -0.00175 0.00000 0.02795 0.02442 2.08021 A6 1.75895 -0.00052 0.00000 -0.03497 -0.03400 1.72495 A7 2.04772 0.00167 0.00000 0.00894 0.00632 2.05404 A8 1.70383 0.00349 0.00000 -0.00082 -0.00111 1.70273 A9 1.69268 -0.00769 0.00000 -0.08150 -0.08052 1.61216 A10 1.95854 0.00280 0.00000 0.01319 0.01273 1.97127 A11 1.93469 -0.00160 0.00000 0.02418 0.02304 1.95773 A12 1.84533 0.00478 0.00000 0.01164 0.01338 1.85871 A13 1.97620 0.00206 0.00000 0.01344 0.01271 1.98891 A14 1.78587 -0.00242 0.00000 -0.02663 -0.02724 1.75864 A15 1.95421 -0.00563 0.00000 -0.04143 -0.04164 1.91257 A16 2.01393 0.00383 0.00000 0.02484 0.02420 2.03813 A17 2.01649 0.00083 0.00000 0.03937 0.03440 2.05089 A18 2.05957 0.00464 0.00000 0.02472 0.01941 2.07898 A19 1.91589 0.00001 0.00000 0.00374 0.00426 1.92014 A20 1.87720 -0.00069 0.00000 -0.00515 -0.00492 1.87228 A21 1.95369 -0.00011 0.00000 0.00462 0.00333 1.95703 A22 1.86834 -0.00044 0.00000 -0.00249 -0.00267 1.86567 A23 1.94012 0.00097 0.00000 0.00335 0.00365 1.94377 A24 1.90551 0.00019 0.00000 -0.00477 -0.00436 1.90114 A25 1.93839 -0.00127 0.00000 0.01425 0.01428 1.95267 A26 1.94556 0.00046 0.00000 0.00259 0.00228 1.94783 A27 1.84761 -0.00005 0.00000 -0.00998 -0.00982 1.83779 A28 1.95223 0.00129 0.00000 0.00533 0.00521 1.95744 A29 1.91615 0.00014 0.00000 -0.00899 -0.00897 1.90718 A30 1.85910 -0.00062 0.00000 -0.00528 -0.00526 1.85383 A31 1.92843 0.00125 0.00000 -0.00449 -0.00471 1.92372 A32 2.10227 -0.00119 0.00000 0.00401 0.00331 2.10558 A33 1.60312 0.00577 0.00000 -0.00958 -0.00913 1.59399 A34 1.99415 -0.00569 0.00000 -0.02489 -0.02512 1.96902 A35 1.96770 0.00200 0.00000 0.02276 0.02241 1.99010 A36 1.84466 0.00074 0.00000 -0.00274 -0.00228 1.84238 A37 1.94555 -0.00113 0.00000 0.01396 0.01355 1.95911 A38 1.57079 0.00555 0.00000 -0.00918 -0.00971 1.56107 A39 1.74109 0.00001 0.00000 -0.03809 -0.03766 1.70343 A40 2.04072 -0.00695 0.00000 -0.03384 -0.03330 2.00742 A41 2.09128 0.00323 0.00000 0.03359 0.03254 2.12382 A42 1.87695 -0.00285 0.00000 0.00627 0.00579 1.88275 A43 2.07985 0.00125 0.00000 0.02168 0.01919 2.09904 A44 1.88870 -0.00029 0.00000 0.00205 0.00192 1.89062 A45 2.14384 -0.00147 0.00000 -0.00064 -0.00059 2.14325 A46 2.25058 0.00177 0.00000 -0.00150 -0.00144 2.24914 A47 1.88577 0.00113 0.00000 -0.00116 -0.00085 1.88492 A48 2.10483 -0.00211 0.00000 -0.00633 -0.00649 2.09834 A49 2.29256 0.00098 0.00000 0.00749 0.00733 2.29990 D1 -2.90496 0.00254 0.00000 0.03575 0.03614 -2.86881 D2 0.73914 -0.00275 0.00000 -0.08695 -0.08752 0.65162 D3 -1.07428 0.00718 0.00000 0.02045 0.01995 -1.05432 D4 0.94743 -0.01081 0.00000 -0.10468 -0.10497 0.84246 D5 -1.69166 -0.01610 0.00000 -0.22738 -0.22863 -1.92029 D6 2.77811 -0.00617 0.00000 -0.11998 -0.12116 2.65695 D7 0.13987 0.00133 0.00000 0.01712 0.01676 0.15663 D8 -2.36283 -0.01381 0.00000 -0.12021 -0.12148 -2.48431 D9 2.56204 0.01631 0.00000 0.16050 0.16092 2.72297 D10 0.05934 0.00117 0.00000 0.02317 0.02268 0.08203 D11 -0.73673 0.00467 0.00000 0.08727 0.08746 -0.64926 D12 -2.92641 0.00360 0.00000 0.06753 0.06775 -2.85866 D13 1.34218 0.00413 0.00000 0.07819 0.07842 1.42060 D14 2.90150 -0.00077 0.00000 -0.03733 -0.03744 2.86406 D15 0.71182 -0.00185 0.00000 -0.05706 -0.05715 0.65467 D16 -1.30278 -0.00132 0.00000 -0.04640 -0.04649 -1.34926 D17 1.11532 -0.00091 0.00000 0.00678 0.00670 1.12202 D18 -1.07436 -0.00199 0.00000 -0.01296 -0.01302 -1.08737 D19 -3.08895 -0.00146 0.00000 -0.00230 -0.00235 -3.09130 D20 0.82285 -0.00557 0.00000 -0.02463 -0.02347 0.79938 D21 2.92256 -0.00117 0.00000 0.00396 0.00462 2.92719 D22 -1.09278 -0.00405 0.00000 -0.02063 -0.01936 -1.11214 D23 2.93509 -0.00214 0.00000 -0.01248 -0.01268 2.92241 D24 -1.24838 0.00225 0.00000 0.01611 0.01541 -1.23297 D25 1.01946 -0.00063 0.00000 -0.00849 -0.00857 1.01089 D26 -1.27322 -0.00136 0.00000 -0.02140 -0.02222 -1.29545 D27 0.82649 0.00303 0.00000 0.00719 0.00587 0.83236 D28 3.09434 0.00015 0.00000 -0.01740 -0.01812 3.07622 D29 3.10904 -0.00317 0.00000 -0.00109 -0.00065 3.10839 D30 -0.68786 0.01091 0.00000 0.14536 0.14565 -0.54222 D31 -0.94550 0.00054 0.00000 0.04705 0.04729 -0.89821 D32 1.54078 0.01461 0.00000 0.19350 0.19359 1.73437 D33 1.17583 -0.00421 0.00000 0.01779 0.01818 1.19401 D34 -2.62107 0.00986 0.00000 0.16424 0.16448 -2.45659 D35 3.04514 -0.00192 0.00000 -0.04391 -0.04371 3.00143 D36 -1.21112 -0.00283 0.00000 -0.04774 -0.04737 -1.25849 D37 0.88196 -0.00311 0.00000 -0.05419 -0.05393 0.82803 D38 -1.01907 0.00219 0.00000 0.00470 0.00484 -1.01423 D39 1.00786 0.00128 0.00000 0.00087 0.00118 1.00904 D40 3.10094 0.00101 0.00000 -0.00558 -0.00539 3.09555 D41 0.98909 -0.00326 0.00000 -0.04775 -0.04819 0.94090 D42 3.01602 -0.00417 0.00000 -0.05159 -0.05185 2.96417 D43 -1.17409 -0.00444 0.00000 -0.05804 -0.05842 -1.23251 D44 -1.28388 0.00834 0.00000 0.00499 0.00474 -1.27914 D45 2.94187 0.00239 0.00000 -0.01743 -0.01734 2.92452 D46 0.94173 0.00209 0.00000 -0.02221 -0.02215 0.91958 D47 2.94645 0.00439 0.00000 -0.00274 -0.00268 2.94378 D48 0.88902 -0.00156 0.00000 -0.02517 -0.02476 0.86425 D49 -1.11112 -0.00186 0.00000 -0.02994 -0.02957 -1.14069 D50 0.82480 0.00624 0.00000 0.01833 0.01729 0.84209 D51 -1.23263 0.00029 0.00000 -0.00410 -0.00480 -1.23743 D52 3.05041 -0.00001 0.00000 -0.00887 -0.00960 3.04081 D53 -0.08402 -0.00051 0.00000 -0.01465 -0.01437 -0.09840 D54 2.10192 0.00010 0.00000 0.00366 0.00385 2.10577 D55 -2.12134 0.00022 0.00000 -0.00540 -0.00525 -2.12659 D56 -2.23356 -0.00116 0.00000 -0.02532 -0.02508 -2.25864 D57 -0.04761 -0.00055 0.00000 -0.00701 -0.00686 -0.05447 D58 2.01231 -0.00042 0.00000 -0.01607 -0.01596 1.99635 D59 1.99241 -0.00132 0.00000 -0.02130 -0.02127 1.97114 D60 -2.10483 -0.00071 0.00000 -0.00299 -0.00305 -2.10788 D61 -0.04491 -0.00058 0.00000 -0.01206 -0.01215 -0.05706 D62 0.00237 0.00080 0.00000 -0.01086 -0.01078 -0.00841 D63 -3.12750 0.00085 0.00000 -0.00395 -0.00378 -3.13128 D64 0.01114 0.00024 0.00000 0.01117 0.01096 0.02209 D65 -3.12489 0.00015 0.00000 0.01211 0.01184 -3.11305 D66 0.24734 -0.00114 0.00000 0.00306 0.00237 0.24971 D67 -1.52005 -0.00477 0.00000 0.04871 0.04899 -1.47106 D68 2.31298 -0.00702 0.00000 -0.03512 -0.03553 2.27745 D69 2.10929 0.00719 0.00000 0.00978 0.00915 2.11844 D70 0.34190 0.00356 0.00000 0.05544 0.05577 0.39767 D71 -2.10825 0.00130 0.00000 -0.02840 -0.02875 -2.13700 D72 -2.04448 0.00747 0.00000 0.03871 0.03822 -2.00627 D73 2.47131 0.00385 0.00000 0.08436 0.08483 2.55615 D74 0.02117 0.00159 0.00000 0.00052 0.00031 0.02148 D75 -2.36658 0.00424 0.00000 0.02419 0.02436 -2.34223 D76 0.76234 0.00417 0.00000 0.01674 0.01681 0.77915 D77 -0.01481 -0.00151 0.00000 0.00627 0.00639 -0.00841 D78 3.11411 -0.00159 0.00000 -0.00118 -0.00116 3.11296 D79 2.12877 0.00076 0.00000 0.04058 0.04076 2.16953 D80 -1.02549 0.00068 0.00000 0.03314 0.03321 -0.99228 D81 1.71165 0.00104 0.00000 -0.02797 -0.02824 1.68341 D82 -1.43632 0.00113 0.00000 -0.02911 -0.02933 -1.46565 D83 -0.02037 -0.00117 0.00000 -0.00694 -0.00669 -0.02705 D84 3.11484 -0.00108 0.00000 -0.00808 -0.00778 3.10707 D85 -2.47584 -0.00434 0.00000 -0.09573 -0.09610 -2.57194 D86 0.65937 -0.00425 0.00000 -0.09687 -0.09719 0.56218 Item Value Threshold Converged? Maximum Force 0.041399 0.000450 NO RMS Force 0.006187 0.000300 NO Maximum Displacement 0.235180 0.001800 NO RMS Displacement 0.044843 0.001200 NO Predicted change in Energy=-1.362059D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404761 -2.424443 0.256202 2 6 0 -1.033410 -2.695851 0.535185 3 6 0 -1.651308 -0.126805 0.013082 4 6 0 -2.751975 -1.091168 0.088318 5 1 0 -3.143828 -3.093408 0.704743 6 1 0 -3.714487 -0.767698 0.485147 7 1 0 -1.993337 0.898215 -0.152220 8 1 0 -0.652289 -3.711493 0.424314 9 6 0 -0.674744 -0.274527 1.178576 10 1 0 0.206632 0.361983 1.014073 11 1 0 -1.179256 0.105032 2.076702 12 6 0 -0.267011 -1.756661 1.417188 13 1 0 0.815095 -1.907939 1.324204 14 1 0 -0.531186 -2.045647 2.449599 15 8 0 -1.379782 -1.573252 -3.573667 16 6 0 -0.755483 -0.463833 -1.606833 17 6 0 0.083273 -1.636600 -1.757139 18 1 0 -0.196164 0.478583 -1.523206 19 1 0 1.117349 -1.643392 -1.429333 20 6 0 -1.682906 -0.474145 -2.797280 21 8 0 -2.567647 0.295116 -3.072675 22 6 0 -0.299175 -2.304164 -2.993759 23 8 0 0.133206 -3.286563 -3.543247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425516 0.000000 3 C 2.430214 2.693397 0.000000 4 C 1.387935 2.393357 1.465307 0.000000 5 H 1.093126 2.154220 3.392160 2.131313 0.000000 6 H 2.124289 3.302795 2.211402 1.090200 2.404746 7 H 3.372853 3.783028 1.093149 2.142670 4.241589 8 H 2.180806 1.090447 3.743947 3.374563 2.582332 9 C 2.909617 2.530890 1.527703 2.484040 3.777167 10 H 3.893316 3.334274 2.166296 3.423744 4.822965 11 H 3.348780 3.200389 2.129580 2.803214 3.996478 12 C 2.522656 1.499125 2.558168 2.895483 3.251237 13 H 3.431454 2.158780 3.312798 3.862450 4.178773 14 H 2.909426 2.083260 3.297460 3.379139 3.311831 15 O 4.054998 4.273508 3.876945 3.940236 4.871091 16 C 3.167808 3.106024 1.881545 2.693151 4.238188 17 C 3.296141 2.761112 2.902056 3.426636 4.312462 18 H 4.058541 3.874918 2.200936 3.404894 5.139222 19 H 3.982001 3.097219 3.470744 4.192838 4.981411 20 C 3.694386 4.057480 2.831921 3.138520 4.610748 21 O 4.301622 4.931168 3.246473 3.456536 5.107149 22 C 3.874301 3.625737 3.950981 4.121503 4.732217 23 O 4.649768 4.282936 5.080948 5.131500 5.368583 6 7 8 9 10 6 H 0.000000 7 H 2.478681 0.000000 8 H 4.248140 4.835309 0.000000 9 C 3.156596 2.210210 3.518828 0.000000 10 H 4.114744 2.547087 4.204612 1.099559 0.000000 11 H 3.118029 2.501992 4.192128 1.097829 1.765188 12 C 3.705650 3.534348 2.226119 1.555604 2.208052 13 H 4.745660 4.235756 2.493155 2.215596 2.370433 14 H 3.952927 4.192097 2.625164 2.184714 2.898584 15 O 4.751183 4.265079 4.591860 4.976703 5.225821 16 C 3.636539 2.345923 3.831905 2.793001 2.911492 17 C 4.495088 3.648748 3.099188 3.323891 3.418942 18 H 4.238549 2.299027 4.643019 2.845319 2.571697 19 H 5.270552 4.215111 3.293124 3.447692 3.289554 20 C 3.871411 2.996011 4.682015 4.106540 4.335421 21 O 3.886246 3.036876 5.652472 4.688358 4.939899 22 C 5.111544 4.604321 3.713286 4.654982 4.840135 23 O 6.113704 5.790822 4.066830 5.658688 5.838359 11 12 13 14 15 11 H 0.000000 12 C 2.175557 0.000000 13 H 2.931850 1.096579 0.000000 14 H 2.276942 1.104161 1.760100 0.000000 15 O 5.897756 5.116692 5.377606 6.101066 0.000000 16 C 3.751216 3.324862 3.625346 4.359711 2.342861 17 C 4.396089 3.195851 3.178657 4.271009 2.333306 18 H 3.750380 3.694219 3.850439 4.718809 3.132949 19 H 4.541328 3.167328 2.782680 4.233862 3.292226 20 C 4.934046 4.627240 5.028161 5.596947 1.379383 21 O 5.336651 5.446245 5.968998 6.334181 2.269981 22 C 5.682284 4.444913 4.476986 5.454430 1.427668 23 O 6.693975 5.206408 5.104669 6.155931 2.285934 16 17 18 19 20 16 C 0.000000 17 C 1.449650 0.000000 18 H 1.099082 2.146348 0.000000 19 H 2.220443 1.084812 2.497381 0.000000 20 C 1.509100 2.356392 2.177466 3.328640 0.000000 21 O 2.451251 3.534054 2.838740 4.476336 1.204314 22 C 2.349171 1.456413 3.149099 2.211468 2.302669 23 O 3.536562 2.432088 4.285484 2.852574 3.429930 21 22 23 21 O 0.000000 22 C 3.450862 0.000000 23 O 4.510484 1.205818 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 1.417844 -0.243611 1.637083 2 6 0 1.581909 -1.312517 0.708310 3 6 0 1.310136 1.148416 -0.352038 4 6 0 1.381086 1.038765 1.107437 5 1 0 1.859611 -0.375728 2.628199 6 1 0 1.866005 1.832499 1.676098 7 1 0 1.250857 2.183250 -0.699281 8 1 0 1.364666 -2.334626 1.020037 9 6 0 2.392165 0.322446 -1.045482 10 1 0 2.220772 0.313630 -2.131564 11 1 0 3.349548 0.832832 -0.877697 12 6 0 2.483275 -1.121613 -0.474259 13 1 0 2.306370 -1.882593 -1.243740 14 1 0 3.504494 -1.299314 -0.093854 15 8 0 -2.391238 0.213618 0.323749 16 6 0 -0.387816 0.511649 -0.853736 17 6 0 -0.687460 -0.906053 -0.811062 18 1 0 -0.266369 0.912950 -1.869703 19 1 0 -0.431070 -1.567601 -1.631693 20 6 0 -1.510629 1.185493 -0.103664 21 8 0 -1.663672 2.355666 0.136427 22 6 0 -1.945352 -1.075758 -0.096887 23 8 0 -2.599569 -2.056610 0.155947 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2496615 0.7005482 0.5627064 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 788.3356914652 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.41D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Endo\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006128 -0.002421 -0.002039 Ang= 0.79 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.625865790 A.U. after 15 cycles NFock= 15 Conv=0.71D-08 -V/T= 2.0097 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 0.002992733 0.024282763 0.029104257 2 6 0.007051797 -0.013471345 -0.028988413 3 6 -0.007088078 -0.008860115 -0.043787564 4 6 0.014060300 -0.010011712 0.036255020 5 1 -0.001798678 -0.010150527 -0.021829329 6 1 -0.007048857 0.002369219 -0.022444947 7 1 0.001959432 -0.000988265 0.002521901 8 1 -0.001837505 0.000271447 0.005503987 9 6 0.006016581 -0.000570864 -0.003130995 10 1 -0.000499825 -0.001663796 0.000300200 11 1 0.000759342 0.001584811 -0.002248835 12 6 0.003340593 0.005386622 -0.005631007 13 1 -0.001511239 -0.000098314 -0.000343985 14 1 0.001893580 0.000240773 -0.001391062 15 8 -0.000524784 -0.000819227 0.003586911 16 6 0.005282632 0.024500238 0.031862514 17 6 -0.013311210 0.001703472 0.019929859 18 1 -0.001144667 -0.000417987 -0.005935124 19 1 -0.002385934 -0.006638650 0.002379002 20 6 -0.007307134 -0.001676915 0.002952602 21 8 0.004069731 -0.002012501 -0.000357657 22 6 -0.002665247 -0.007899637 0.001388300 23 8 -0.000303565 0.004940511 0.000304365 ------------------------------------------------------------------- Cartesian Forces: Max 0.043787564 RMS 0.012043522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033372832 RMS 0.004778921 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 --- -0.02646 0.00189 0.00219 0.00347 0.00654 Eigenvalues --- 0.01165 0.01233 0.01355 0.01420 0.02014 Eigenvalues --- 0.02291 0.02660 0.02817 0.03193 0.03295 Eigenvalues --- 0.03408 0.03597 0.03806 0.03968 0.04068 Eigenvalues --- 0.04142 0.04425 0.04472 0.04619 0.05589 Eigenvalues --- 0.05694 0.06027 0.06486 0.06858 0.07147 Eigenvalues --- 0.07598 0.07701 0.09780 0.10053 0.10380 Eigenvalues --- 0.11622 0.15430 0.15973 0.18350 0.19117 Eigenvalues --- 0.20179 0.21388 0.21780 0.22238 0.23084 Eigenvalues --- 0.23878 0.25438 0.26755 0.28072 0.28537 Eigenvalues --- 0.28741 0.28890 0.28978 0.29251 0.29308 Eigenvalues --- 0.29362 0.29518 0.29614 0.29809 0.30267 Eigenvalues --- 0.31751 0.75224 0.76137 Eigenvectors required to have negative eigenvalues: R6 R10 D5 D32 D67 1 -0.67157 -0.49979 0.14514 -0.12656 -0.11991 R2 D2 D11 D34 A33 1 -0.11051 0.10928 -0.10425 -0.10302 0.10295 RFO step: Lambda0=1.779772117D-02 Lambda=-4.28760153D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.665 Iteration 1 RMS(Cart)= 0.05268928 RMS(Int)= 0.00479350 Iteration 2 RMS(Cart)= 0.00421239 RMS(Int)= 0.00126075 Iteration 3 RMS(Cart)= 0.00003215 RMS(Int)= 0.00126028 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00126028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69383 -0.00136 0.00000 -0.04616 -0.04500 2.64884 R2 2.62282 -0.00407 0.00000 0.05170 0.05351 2.67633 R3 2.06571 -0.00153 0.00000 -0.00580 -0.00580 2.05990 R4 2.06065 -0.00145 0.00000 -0.00250 -0.00250 2.05815 R5 2.83294 0.00195 0.00000 0.00639 0.00695 2.83988 R6 5.21775 -0.02701 0.00000 0.21476 0.21442 5.43217 R7 2.76903 -0.00162 0.00000 -0.04384 -0.04335 2.72568 R8 2.06575 -0.00192 0.00000 -0.00418 -0.00418 2.06157 R9 2.88694 0.00138 0.00000 -0.00185 -0.00261 2.88433 R10 3.55561 -0.03337 0.00000 0.01027 0.00967 3.56527 R11 2.06018 -0.00124 0.00000 -0.00477 -0.00477 2.05541 R12 2.07786 -0.00141 0.00000 -0.00243 -0.00243 2.07543 R13 2.07460 -0.00164 0.00000 -0.00283 -0.00283 2.07176 R14 2.93967 0.00267 0.00000 0.00426 0.00399 2.94366 R15 2.07223 -0.00144 0.00000 -0.00254 -0.00254 2.06970 R16 2.08656 -0.00182 0.00000 -0.00309 -0.00309 2.08347 R17 2.60666 -0.00234 0.00000 -0.00711 -0.00753 2.59912 R18 2.69790 -0.00198 0.00000 0.00431 0.00400 2.70190 R19 2.73944 -0.00034 0.00000 -0.04190 -0.04288 2.69656 R20 2.07696 -0.00139 0.00000 -0.00624 -0.00624 2.07072 R21 2.85179 -0.00108 0.00000 0.00022 0.00025 2.85204 R22 2.05000 -0.00152 0.00000 -0.00420 -0.00420 2.04580 R23 2.75222 0.00024 0.00000 -0.00797 -0.00774 2.74448 R24 2.27582 -0.00419 0.00000 -0.00151 -0.00151 2.27431 R25 2.27866 -0.00428 0.00000 -0.00161 -0.00161 2.27706 A1 2.03446 0.00282 0.00000 0.01872 0.01785 2.05231 A2 2.04159 0.00291 0.00000 0.04814 0.04261 2.08420 A3 2.05824 0.00088 0.00000 0.02069 0.01363 2.07187 A4 2.08709 0.00102 0.00000 0.01230 0.01086 2.09795 A5 2.08021 -0.00100 0.00000 0.02535 0.02080 2.10102 A6 1.72495 -0.00091 0.00000 -0.04843 -0.04687 1.67808 A7 2.05404 0.00126 0.00000 0.00586 0.00392 2.05796 A8 1.70273 0.00386 0.00000 0.01655 0.01556 1.71828 A9 1.61216 -0.00651 0.00000 -0.08541 -0.08406 1.52810 A10 1.97127 0.00145 0.00000 0.01452 0.01408 1.98535 A11 1.95773 -0.00050 0.00000 0.03225 0.03054 1.98827 A12 1.85871 0.00369 0.00000 0.00454 0.00630 1.86501 A13 1.98891 0.00152 0.00000 0.01272 0.01148 2.00040 A14 1.75864 -0.00132 0.00000 -0.02805 -0.02890 1.72974 A15 1.91257 -0.00509 0.00000 -0.04711 -0.04665 1.86592 A16 2.03813 0.00133 0.00000 0.01286 0.01201 2.05014 A17 2.05089 0.00135 0.00000 0.02875 0.02289 2.07378 A18 2.07898 0.00297 0.00000 0.03281 0.02703 2.10601 A19 1.92014 -0.00017 0.00000 0.00101 0.00152 1.92166 A20 1.87228 -0.00052 0.00000 -0.00605 -0.00587 1.86641 A21 1.95703 0.00048 0.00000 0.00980 0.00862 1.96564 A22 1.86567 -0.00019 0.00000 -0.00193 -0.00211 1.86356 A23 1.94377 0.00013 0.00000 0.00027 0.00069 1.94446 A24 1.90114 0.00022 0.00000 -0.00399 -0.00376 1.89738 A25 1.95267 -0.00017 0.00000 0.02106 0.02123 1.97390 A26 1.94783 -0.00008 0.00000 -0.00319 -0.00359 1.94425 A27 1.83779 0.00012 0.00000 -0.00785 -0.00768 1.83011 A28 1.95744 0.00039 0.00000 0.00239 0.00242 1.95985 A29 1.90718 0.00008 0.00000 -0.00956 -0.00974 1.89744 A30 1.85383 -0.00036 0.00000 -0.00534 -0.00535 1.84848 A31 1.92372 0.00077 0.00000 -0.00694 -0.00730 1.91642 A32 2.10558 -0.00054 0.00000 0.00418 0.00314 2.10872 A33 1.59399 0.00439 0.00000 -0.01771 -0.01699 1.57700 A34 1.96902 -0.00529 0.00000 -0.04225 -0.04242 1.92660 A35 1.99010 0.00123 0.00000 0.03259 0.03206 2.02216 A36 1.84238 0.00083 0.00000 0.00375 0.00404 1.84642 A37 1.95911 -0.00045 0.00000 0.02083 0.01965 1.97876 A38 1.56107 0.00502 0.00000 0.00420 0.00369 1.56477 A39 1.70343 -0.00051 0.00000 -0.04291 -0.04268 1.66075 A40 2.00742 -0.00606 0.00000 -0.05190 -0.05147 1.95595 A41 2.12382 0.00194 0.00000 0.03209 0.03103 2.15485 A42 1.88275 -0.00154 0.00000 0.00799 0.00763 1.89038 A43 2.09904 0.00094 0.00000 0.02066 0.01687 2.11591 A44 1.89062 -0.00046 0.00000 -0.00150 -0.00146 1.88916 A45 2.14325 -0.00039 0.00000 0.00289 0.00285 2.14610 A46 2.24914 0.00085 0.00000 -0.00152 -0.00155 2.24759 A47 1.88492 0.00037 0.00000 -0.00346 -0.00311 1.88181 A48 2.09834 -0.00082 0.00000 -0.00299 -0.00317 2.09518 A49 2.29990 0.00045 0.00000 0.00642 0.00624 2.30613 D1 -2.86881 0.00137 0.00000 0.03099 0.03128 -2.83753 D2 0.65162 -0.00268 0.00000 -0.09810 -0.09830 0.55332 D3 -1.05432 0.00569 0.00000 0.02416 0.02348 -1.03085 D4 0.84246 -0.01032 0.00000 -0.12671 -0.12766 0.71480 D5 -1.92029 -0.01437 0.00000 -0.25579 -0.25724 -2.17753 D6 2.65695 -0.00600 0.00000 -0.13353 -0.13546 2.52149 D7 0.15663 0.00079 0.00000 0.01003 0.00977 0.16640 D8 -2.48431 -0.01142 0.00000 -0.14879 -0.14870 -2.63301 D9 2.72297 0.01328 0.00000 0.17844 0.17726 2.90022 D10 0.08203 0.00107 0.00000 0.01963 0.01879 0.10081 D11 -0.64926 0.00337 0.00000 0.09670 0.09687 -0.55239 D12 -2.85866 0.00304 0.00000 0.07937 0.07941 -2.77925 D13 1.42060 0.00344 0.00000 0.09163 0.09167 1.51226 D14 2.86406 -0.00057 0.00000 -0.03124 -0.03119 2.83287 D15 0.65467 -0.00089 0.00000 -0.04858 -0.04865 0.60602 D16 -1.34926 -0.00050 0.00000 -0.03631 -0.03639 -1.38566 D17 1.12202 -0.00161 0.00000 -0.00475 -0.00427 1.11775 D18 -1.08737 -0.00193 0.00000 -0.02208 -0.02173 -1.10910 D19 -3.09130 -0.00154 0.00000 -0.00981 -0.00947 -3.10077 D20 0.79938 -0.00272 0.00000 -0.00884 -0.00735 0.79204 D21 2.92719 -0.00004 0.00000 0.02118 0.02175 2.94893 D22 -1.11214 -0.00253 0.00000 -0.01176 -0.00989 -1.12203 D23 2.92241 -0.00086 0.00000 -0.00382 -0.00388 2.91853 D24 -1.23297 0.00182 0.00000 0.02619 0.02522 -1.20776 D25 1.01089 -0.00068 0.00000 -0.00675 -0.00642 1.00447 D26 -1.29545 -0.00025 0.00000 -0.01069 -0.01213 -1.30758 D27 0.83236 0.00243 0.00000 0.01932 0.01696 0.84932 D28 3.07622 -0.00007 0.00000 -0.01362 -0.01467 3.06155 D29 3.10839 -0.00169 0.00000 0.00579 0.00606 3.11445 D30 -0.54222 0.01023 0.00000 0.16593 0.16626 -0.37596 D31 -0.89821 0.00130 0.00000 0.06585 0.06590 -0.83231 D32 1.73437 0.01322 0.00000 0.22599 0.22610 1.96047 D33 1.19401 -0.00285 0.00000 0.02966 0.03021 1.22422 D34 -2.45659 0.00906 0.00000 0.18980 0.19041 -2.26618 D35 3.00143 -0.00163 0.00000 -0.05110 -0.05103 2.95040 D36 -1.25849 -0.00223 0.00000 -0.05623 -0.05600 -1.31448 D37 0.82803 -0.00202 0.00000 -0.05927 -0.05937 0.76866 D38 -1.01423 0.00134 0.00000 0.01066 0.01079 -1.00344 D39 1.00904 0.00073 0.00000 0.00553 0.00583 1.01486 D40 3.09555 0.00095 0.00000 0.00248 0.00245 3.09800 D41 0.94090 -0.00260 0.00000 -0.04606 -0.04651 0.89439 D42 2.96417 -0.00320 0.00000 -0.05120 -0.05148 2.91269 D43 -1.23251 -0.00299 0.00000 -0.05424 -0.05485 -1.28736 D44 -1.27914 0.00555 0.00000 0.00059 0.00040 -1.27874 D45 2.92452 0.00121 0.00000 -0.02830 -0.02796 2.89656 D46 0.91958 0.00079 0.00000 -0.03364 -0.03339 0.88618 D47 2.94378 0.00314 0.00000 -0.00493 -0.00487 2.93891 D48 0.86425 -0.00120 0.00000 -0.03381 -0.03323 0.83102 D49 -1.14069 -0.00161 0.00000 -0.03916 -0.03866 -1.17936 D50 0.84209 0.00428 0.00000 0.01544 0.01437 0.85646 D51 -1.23743 -0.00006 0.00000 -0.01345 -0.01399 -1.25142 D52 3.04081 -0.00048 0.00000 -0.01879 -0.01942 3.02139 D53 -0.09840 -0.00029 0.00000 -0.01352 -0.01319 -0.11158 D54 2.10577 -0.00023 0.00000 0.00095 0.00130 2.10708 D55 -2.12659 -0.00038 0.00000 -0.01034 -0.01005 -2.13664 D56 -2.25864 -0.00052 0.00000 -0.02232 -0.02218 -2.28082 D57 -0.05447 -0.00045 0.00000 -0.00785 -0.00769 -0.06216 D58 1.99635 -0.00061 0.00000 -0.01914 -0.01905 1.97730 D59 1.97114 -0.00050 0.00000 -0.01763 -0.01767 1.95347 D60 -2.10788 -0.00044 0.00000 -0.00315 -0.00318 -2.11106 D61 -0.05706 -0.00059 0.00000 -0.01445 -0.01454 -0.07159 D62 -0.00841 0.00032 0.00000 -0.01135 -0.01114 -0.01956 D63 -3.13128 0.00025 0.00000 -0.00427 -0.00396 -3.13524 D64 0.02209 0.00048 0.00000 0.01027 0.00999 0.03208 D65 -3.11305 0.00063 0.00000 0.01473 0.01427 -3.09878 D66 0.24971 -0.00112 0.00000 -0.00247 -0.00313 0.24658 D67 -1.47106 -0.00381 0.00000 0.04279 0.04297 -1.42810 D68 2.27745 -0.00600 0.00000 -0.05487 -0.05536 2.22209 D69 2.11844 0.00530 0.00000 0.00133 0.00072 2.11916 D70 0.39767 0.00262 0.00000 0.04659 0.04681 0.44448 D71 -2.13700 0.00042 0.00000 -0.05106 -0.05152 -2.18852 D72 -2.00627 0.00611 0.00000 0.05096 0.05065 -1.95561 D73 2.55615 0.00342 0.00000 0.09622 0.09675 2.65289 D74 0.02148 0.00123 0.00000 -0.00144 -0.00158 0.01989 D75 -2.34223 0.00320 0.00000 0.03236 0.03249 -2.30974 D76 0.77915 0.00326 0.00000 0.02478 0.02482 0.80397 D77 -0.00841 -0.00099 0.00000 0.00787 0.00790 -0.00051 D78 3.11296 -0.00093 0.00000 0.00029 0.00023 3.11319 D79 2.16953 0.00084 0.00000 0.06411 0.06449 2.23402 D80 -0.99228 0.00090 0.00000 0.05653 0.05683 -0.93546 D81 1.68341 0.00164 0.00000 -0.01642 -0.01695 1.66646 D82 -1.46565 0.00146 0.00000 -0.02165 -0.02201 -1.48766 D83 -0.02705 -0.00107 0.00000 -0.00517 -0.00494 -0.03199 D84 3.10707 -0.00125 0.00000 -0.01039 -0.00999 3.09708 D85 -2.57194 -0.00366 0.00000 -0.10598 -0.10658 -2.67852 D86 0.56218 -0.00384 0.00000 -0.11120 -0.11164 0.45055 Item Value Threshold Converged? Maximum Force 0.033373 0.000450 NO RMS Force 0.004779 0.000300 NO Maximum Displacement 0.357143 0.001800 NO RMS Displacement 0.054867 0.001200 NO Predicted change in Energy=-1.608578D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.396492 -2.443580 0.279805 2 6 0 -1.066273 -2.736880 0.610360 3 6 0 -1.659057 -0.128346 0.022346 4 6 0 -2.738066 -1.083794 0.079623 5 1 0 -3.183559 -3.146393 0.553298 6 1 0 -3.753927 -0.761024 0.296155 7 1 0 -1.988087 0.895624 -0.160329 8 1 0 -0.684670 -3.750808 0.498459 9 6 0 -0.640145 -0.277253 1.148980 10 1 0 0.244687 0.339422 0.941658 11 1 0 -1.104156 0.129665 2.055100 12 6 0 -0.249539 -1.762221 1.411231 13 1 0 0.823565 -1.938674 1.281404 14 1 0 -0.470726 -2.005657 2.463552 15 8 0 -1.422547 -1.586592 -3.514246 16 6 0 -0.738359 -0.439138 -1.594815 17 6 0 0.099065 -1.583928 -1.750975 18 1 0 -0.220812 0.521300 -1.492672 19 1 0 1.118437 -1.631632 -1.389584 20 6 0 -1.706496 -0.477525 -2.751976 21 8 0 -2.608800 0.277571 -3.005200 22 6 0 -0.305882 -2.284362 -2.957058 23 8 0 0.128644 -3.264435 -3.507141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401704 0.000000 3 C 2.443441 2.738905 0.000000 4 C 1.416250 2.410243 1.442366 0.000000 5 H 1.090055 2.157280 3.422663 2.162671 0.000000 6 H 2.161919 3.350555 2.205386 1.087676 2.466055 7 H 3.392757 3.826067 1.090938 2.130291 4.275081 8 H 2.164944 1.089124 3.781314 3.391876 2.571531 9 C 2.921162 2.553715 1.526322 2.489037 3.880174 10 H 3.893453 3.360359 2.165222 3.415475 4.904549 11 H 3.382809 3.210263 2.122869 2.836310 4.160755 12 C 2.520670 1.502800 2.566182 2.902794 3.355660 13 H 3.409823 2.158453 3.320531 3.854908 4.248031 14 H 2.944334 2.079347 3.300896 3.416692 3.508534 15 O 4.009716 4.296798 3.832741 3.859960 4.698836 16 C 3.206461 3.201553 1.886661 2.686662 4.233512 17 C 3.330296 2.874581 2.890395 3.413288 4.304253 18 H 4.082374 3.969041 2.187664 3.374168 5.139634 19 H 3.975028 3.161377 3.459464 4.163090 4.957465 20 C 3.678745 4.101204 2.796612 3.074028 4.497711 21 O 4.270948 4.953643 3.198877 3.374337 4.971598 22 C 3.856590 3.675519 3.918716 4.071648 4.620252 23 O 4.625048 4.319717 5.048585 5.083119 5.241354 6 7 8 9 10 6 H 0.000000 7 H 2.463950 0.000000 8 H 4.289530 4.870546 0.000000 9 C 3.264503 2.215147 3.534224 0.000000 10 H 4.197209 2.551277 4.217832 1.098271 0.000000 11 H 3.302802 2.505225 4.202043 1.096331 1.761569 12 C 3.811367 3.543513 2.230912 1.557716 2.209449 13 H 4.828147 4.244670 2.484272 2.218175 2.374920 14 H 4.126273 4.195780 2.636838 2.178115 2.885719 15 O 4.542692 4.210700 4.618452 4.906343 5.132669 16 C 3.573937 2.324040 3.918141 2.750321 2.829529 17 C 4.439984 3.610338 3.220181 3.265512 3.312213 18 H 4.162590 2.244664 4.736103 2.791389 2.485102 19 H 5.228729 4.189103 3.362560 3.372130 3.175403 20 C 3.682858 2.946433 4.724810 4.049033 4.256460 21 O 3.645399 2.976670 5.675009 4.630404 4.870719 22 C 4.979254 4.556734 3.772869 4.582550 4.731528 23 O 5.983852 5.743500 4.116172 5.585136 5.726523 11 12 13 14 15 11 H 0.000000 12 C 2.173515 0.000000 13 H 2.931336 1.095236 0.000000 14 H 2.264435 1.102527 1.754181 0.000000 15 O 5.836482 5.066273 5.307282 6.067591 0.000000 16 C 3.712038 3.320513 3.600118 4.358435 2.338585 17 C 4.344001 3.186355 3.137844 4.273729 2.329042 18 H 3.677004 3.694313 3.851972 4.701030 3.158187 19 H 4.461830 3.119772 2.704700 4.184733 3.312525 20 C 4.882568 4.594067 4.980393 5.573513 1.375395 21 O 5.281331 5.406637 5.921810 6.300138 2.267471 22 C 5.620186 4.399744 4.399967 5.430273 1.429785 23 O 6.631608 5.156554 5.017043 6.131308 2.285039 16 17 18 19 20 16 C 0.000000 17 C 1.426958 0.000000 18 H 1.095779 2.145001 0.000000 19 H 2.216270 1.082589 2.537584 0.000000 20 C 1.509232 2.342259 2.188780 3.341904 0.000000 21 O 2.449777 3.517213 2.837188 4.488604 1.203513 22 C 2.334008 1.452317 3.165976 2.216239 2.295308 23 O 3.520083 2.430863 4.302557 2.851277 3.421239 21 22 23 21 O 0.000000 22 C 3.445178 0.000000 23 O 4.504592 1.204967 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 1.414633 -0.235532 1.646862 2 6 0 1.649857 -1.305665 0.772643 3 6 0 1.283716 1.165180 -0.350954 4 6 0 1.331461 1.062687 1.086974 5 1 0 1.679808 -0.335840 2.699402 6 1 0 1.625962 1.915507 1.694433 7 1 0 1.193223 2.189342 -0.715712 8 1 0 1.444813 -2.327293 1.089538 9 6 0 2.339193 0.326404 -1.066550 10 1 0 2.128385 0.293349 -2.143893 11 1 0 3.296230 0.847741 -0.947267 12 6 0 2.472519 -1.105963 -0.469032 13 1 0 2.271718 -1.886025 -1.211140 14 1 0 3.515231 -1.258409 -0.144873 15 8 0 -2.355932 0.190450 0.351023 16 6 0 -0.399620 0.506087 -0.890829 17 6 0 -0.683123 -0.891965 -0.855014 18 1 0 -0.257444 0.939587 -1.887120 19 1 0 -0.382537 -1.582143 -1.633026 20 6 0 -1.501709 1.169027 -0.101086 21 8 0 -1.650291 2.336144 0.152301 22 6 0 -1.912275 -1.089255 -0.107025 23 8 0 -2.554190 -2.076824 0.147142 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2368452 0.7108330 0.5720986 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 790.1674303911 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.30D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Endo\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.001245 0.000054 -0.005215 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.640922809 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0096 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 -0.004288751 0.031304058 0.022553003 2 6 0.005748959 -0.005313809 -0.022804874 3 6 -0.005408756 -0.006795622 -0.029510190 4 6 0.011629966 -0.020758816 0.033453901 5 1 0.001029236 -0.007562207 -0.019593572 6 1 -0.003257176 0.000832630 -0.019980122 7 1 0.000532055 -0.000051916 0.003879286 8 1 -0.002435576 -0.000952768 0.007074335 9 6 0.004188580 -0.001787573 -0.002607302 10 1 0.000182139 -0.001405220 -0.000001796 11 1 0.000541841 0.001474068 -0.001245126 12 6 0.002198592 0.003070859 -0.004493146 13 1 -0.000730182 0.000354132 -0.000673674 14 1 0.001968233 -0.000027335 -0.000582848 15 8 -0.001103063 -0.000942707 0.002728793 16 6 0.003738351 0.020482929 0.019649533 17 6 -0.007898164 0.000060392 0.011270992 18 1 -0.000761227 0.000200308 -0.003653518 19 1 -0.001526791 -0.005597573 0.002104213 20 6 -0.004631955 -0.002802978 0.001468711 21 8 0.002458921 -0.000036267 -0.000875301 22 6 -0.002607279 -0.006738074 0.002161536 23 8 0.000432048 0.002993489 -0.000322836 ------------------------------------------------------------------- Cartesian Forces: Max 0.033453901 RMS 0.009995108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019819224 RMS 0.003617958 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 --- -0.02731 0.00138 0.00200 0.00348 0.00697 Eigenvalues --- 0.01150 0.01226 0.01337 0.01574 0.02015 Eigenvalues --- 0.02284 0.02635 0.02917 0.03166 0.03205 Eigenvalues --- 0.03359 0.03538 0.03769 0.03951 0.04058 Eigenvalues --- 0.04100 0.04384 0.04399 0.04637 0.05321 Eigenvalues --- 0.05467 0.05943 0.06430 0.06834 0.07053 Eigenvalues --- 0.07336 0.07657 0.09575 0.09986 0.10281 Eigenvalues --- 0.11527 0.15340 0.15788 0.18285 0.19403 Eigenvalues --- 0.20174 0.21336 0.21764 0.22176 0.23021 Eigenvalues --- 0.23828 0.25414 0.26752 0.28052 0.28537 Eigenvalues --- 0.28730 0.28886 0.28975 0.29250 0.29305 Eigenvalues --- 0.29361 0.29514 0.29612 0.29808 0.30248 Eigenvalues --- 0.31716 0.75224 0.76135 Eigenvectors required to have negative eigenvalues: R6 R10 D5 D32 D67 1 0.60673 0.57423 -0.15712 0.14928 0.11148 D2 D34 D11 D71 A33 1 -0.10810 0.10804 0.10612 -0.10569 -0.10484 RFO step: Lambda0=7.456873456D-03 Lambda=-3.37333146D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06273111 RMS(Int)= 0.01906095 Iteration 2 RMS(Cart)= 0.01684029 RMS(Int)= 0.00251508 Iteration 3 RMS(Cart)= 0.00055470 RMS(Int)= 0.00244031 Iteration 4 RMS(Cart)= 0.00000096 RMS(Int)= 0.00244031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64884 0.00002 0.00000 -0.03200 -0.03109 2.61775 R2 2.67633 -0.01608 0.00000 -0.11188 -0.10960 2.56672 R3 2.05990 -0.00078 0.00000 -0.00657 -0.00657 2.05334 R4 2.05815 -0.00069 0.00000 -0.00033 -0.00033 2.05781 R5 2.83988 0.00099 0.00000 0.00571 0.00497 2.84485 R6 5.43217 -0.01876 0.00000 0.04455 0.04404 5.47621 R7 2.72568 -0.00009 0.00000 -0.03907 -0.03790 2.68778 R8 2.06157 -0.00086 0.00000 -0.00466 -0.00466 2.05692 R9 2.88433 0.00074 0.00000 -0.00552 -0.00571 2.87862 R10 3.56527 -0.01982 0.00000 0.14137 0.14134 3.70662 R11 2.05541 -0.00069 0.00000 -0.00465 -0.00465 2.05076 R12 2.07543 -0.00064 0.00000 -0.00265 -0.00265 2.07278 R13 2.07176 -0.00071 0.00000 -0.00015 -0.00015 2.07162 R14 2.94366 0.00008 0.00000 0.00133 0.00002 2.94367 R15 2.06970 -0.00069 0.00000 -0.00220 -0.00220 2.06750 R16 2.08347 -0.00095 0.00000 -0.00393 -0.00393 2.07954 R17 2.59912 -0.00124 0.00000 -0.00563 -0.00581 2.59331 R18 2.70190 -0.00087 0.00000 -0.00375 -0.00435 2.69755 R19 2.69656 0.00144 0.00000 -0.02168 -0.02195 2.67460 R20 2.07072 -0.00052 0.00000 -0.01022 -0.01022 2.06050 R21 2.85204 0.00038 0.00000 0.00371 0.00419 2.85622 R22 2.04580 -0.00049 0.00000 -0.00126 -0.00126 2.04454 R23 2.74448 0.00056 0.00000 -0.00010 -0.00030 2.74418 R24 2.27431 -0.00168 0.00000 -0.00038 -0.00038 2.27393 R25 2.27706 -0.00214 0.00000 -0.00219 -0.00219 2.27486 A1 2.05231 0.00302 0.00000 0.03139 0.02879 2.08110 A2 2.08420 0.00071 0.00000 0.01624 0.00314 2.08734 A3 2.07187 -0.00019 0.00000 0.04472 0.03156 2.10343 A4 2.09795 0.00102 0.00000 -0.00173 -0.00295 2.09500 A5 2.10102 -0.00067 0.00000 0.02488 0.02338 2.12440 A6 1.67808 -0.00123 0.00000 -0.03386 -0.03206 1.64602 A7 2.05796 0.00006 0.00000 -0.00545 -0.00578 2.05218 A8 1.71828 0.00238 0.00000 0.02785 0.02712 1.74541 A9 1.52810 -0.00295 0.00000 -0.06533 -0.06501 1.46309 A10 1.98535 0.00151 0.00000 0.02161 0.01955 2.00490 A11 1.98827 -0.00040 0.00000 0.04101 0.03925 2.02752 A12 1.86501 0.00171 0.00000 -0.01680 -0.01472 1.85028 A13 2.00040 0.00033 0.00000 0.01594 0.01360 2.01399 A14 1.72974 -0.00090 0.00000 -0.01091 -0.01085 1.71889 A15 1.86592 -0.00254 0.00000 -0.07207 -0.07191 1.79400 A16 2.05014 0.00222 0.00000 0.03251 0.03039 2.08053 A17 2.07378 0.00030 0.00000 0.05971 0.04705 2.12082 A18 2.10601 0.00050 0.00000 -0.01464 -0.02830 2.07771 A19 1.92166 0.00017 0.00000 0.00951 0.00991 1.93157 A20 1.86641 -0.00003 0.00000 -0.00734 -0.00685 1.85955 A21 1.96564 -0.00041 0.00000 -0.00008 -0.00157 1.96407 A22 1.86356 -0.00021 0.00000 -0.00349 -0.00369 1.85987 A23 1.94446 0.00061 0.00000 0.00311 0.00358 1.94804 A24 1.89738 -0.00015 0.00000 -0.00259 -0.00227 1.89512 A25 1.97390 -0.00124 0.00000 0.00233 0.00035 1.97425 A26 1.94425 0.00028 0.00000 0.00315 0.00388 1.94813 A27 1.83011 0.00073 0.00000 0.00374 0.00421 1.83432 A28 1.95985 0.00098 0.00000 0.00717 0.00743 1.96728 A29 1.89744 -0.00027 0.00000 -0.00914 -0.00827 1.88918 A30 1.84848 -0.00048 0.00000 -0.00885 -0.00914 1.83934 A31 1.91642 0.00075 0.00000 -0.00565 -0.00594 1.91047 A32 2.10872 -0.00173 0.00000 -0.04677 -0.04830 2.06041 A33 1.57700 0.00356 0.00000 -0.00619 -0.00391 1.57309 A34 1.92660 -0.00274 0.00000 -0.03113 -0.03323 1.89337 A35 2.02216 0.00137 0.00000 0.05479 0.05352 2.07568 A36 1.84642 -0.00006 0.00000 -0.00467 -0.00604 1.84037 A37 1.97876 -0.00027 0.00000 0.03646 0.03511 2.01387 A38 1.56477 0.00263 0.00000 0.03543 0.03525 1.60001 A39 1.66075 -0.00030 0.00000 -0.04256 -0.04389 1.61686 A40 1.95595 -0.00428 0.00000 -0.08894 -0.08891 1.86705 A41 2.15485 0.00209 0.00000 0.04047 0.03934 2.19419 A42 1.89038 -0.00081 0.00000 0.00662 0.00765 1.89803 A43 2.11591 -0.00005 0.00000 0.00790 0.00166 2.11758 A44 1.88916 -0.00009 0.00000 0.00469 0.00544 1.89459 A45 2.14610 -0.00017 0.00000 -0.00212 -0.00254 2.14356 A46 2.24759 0.00025 0.00000 -0.00286 -0.00326 2.24432 A47 1.88181 0.00021 0.00000 -0.00102 -0.00128 1.88053 A48 2.09518 -0.00032 0.00000 -0.00042 -0.00032 2.09486 A49 2.30613 0.00011 0.00000 0.00133 0.00144 2.30757 D1 -2.83753 -0.00019 0.00000 -0.02232 -0.02357 -2.86111 D2 0.55332 -0.00211 0.00000 -0.10406 -0.10575 0.44758 D3 -1.03085 0.00212 0.00000 -0.01092 -0.01214 -1.04299 D4 0.71480 -0.00939 0.00000 -0.27381 -0.27409 0.44071 D5 -2.17753 -0.01131 0.00000 -0.35554 -0.35626 -2.53379 D6 2.52149 -0.00708 0.00000 -0.26241 -0.26266 2.25883 D7 0.16640 0.00071 0.00000 0.00346 0.00384 0.17024 D8 -2.63301 -0.00876 0.00000 -0.23374 -0.23993 -2.87294 D9 2.90022 0.01005 0.00000 0.24628 0.24987 -3.13309 D10 0.10081 0.00059 0.00000 0.00908 0.00610 0.10691 D11 -0.55239 0.00302 0.00000 0.10869 0.10825 -0.44414 D12 -2.77925 0.00246 0.00000 0.09437 0.09449 -2.68476 D13 1.51226 0.00249 0.00000 0.10122 0.10108 1.61334 D14 2.83287 0.00100 0.00000 0.02840 0.02775 2.86062 D15 0.60602 0.00044 0.00000 0.01407 0.01398 0.62000 D16 -1.38566 0.00047 0.00000 0.02092 0.02057 -1.36509 D17 1.11775 -0.00015 0.00000 0.03162 0.03094 1.14869 D18 -1.10910 -0.00070 0.00000 0.01729 0.01718 -1.09192 D19 -3.10077 -0.00067 0.00000 0.02414 0.02376 -3.07701 D20 0.79204 -0.00224 0.00000 -0.01496 -0.01292 0.77912 D21 2.94893 0.00011 0.00000 0.02718 0.02711 2.97604 D22 -1.12203 -0.00189 0.00000 -0.02502 -0.02203 -1.14405 D23 2.91853 -0.00096 0.00000 -0.01884 -0.01826 2.90027 D24 -1.20776 0.00140 0.00000 0.02331 0.02177 -1.18599 D25 1.00447 -0.00061 0.00000 -0.02890 -0.02737 0.97710 D26 -1.30758 -0.00125 0.00000 -0.03302 -0.03349 -1.34107 D27 0.84932 0.00110 0.00000 0.00913 0.00653 0.85585 D28 3.06155 -0.00090 0.00000 -0.04307 -0.04260 3.01895 D29 3.11445 -0.00062 0.00000 -0.00161 -0.00001 3.11444 D30 -0.37596 0.00900 0.00000 0.25568 0.25285 -0.12311 D31 -0.83231 0.00103 0.00000 0.08736 0.08918 -0.74313 D32 1.96047 0.01065 0.00000 0.34465 0.34204 2.30250 D33 1.22422 -0.00121 0.00000 0.01077 0.01237 1.23659 D34 -2.26618 0.00840 0.00000 0.26806 0.26522 -2.00096 D35 2.95040 -0.00190 0.00000 -0.08512 -0.08509 2.86531 D36 -1.31448 -0.00208 0.00000 -0.08842 -0.08820 -1.40268 D37 0.76866 -0.00253 0.00000 -0.09642 -0.09629 0.67237 D38 -1.00344 0.00031 0.00000 0.00745 0.00745 -0.99599 D39 1.01486 0.00013 0.00000 0.00415 0.00435 1.01921 D40 3.09800 -0.00032 0.00000 -0.00385 -0.00375 3.09425 D41 0.89439 -0.00210 0.00000 -0.04033 -0.04074 0.85364 D42 2.91269 -0.00227 0.00000 -0.04363 -0.04385 2.86884 D43 -1.28736 -0.00273 0.00000 -0.05163 -0.05194 -1.33930 D44 -1.27874 0.00462 0.00000 0.03960 0.03715 -1.24158 D45 2.89656 0.00109 0.00000 -0.00594 -0.00731 2.88925 D46 0.88618 0.00040 0.00000 -0.03719 -0.03763 0.84855 D47 2.93891 0.00276 0.00000 0.02633 0.02527 2.96418 D48 0.83102 -0.00078 0.00000 -0.01921 -0.01920 0.81183 D49 -1.17936 -0.00147 0.00000 -0.05046 -0.04951 -1.22887 D50 0.85646 0.00368 0.00000 0.03907 0.03801 0.89447 D51 -1.25142 0.00015 0.00000 -0.00647 -0.00646 -1.25788 D52 3.02139 -0.00054 0.00000 -0.03771 -0.03678 2.98461 D53 -0.11158 -0.00011 0.00000 0.00028 0.00028 -0.11131 D54 2.10708 0.00007 0.00000 0.01260 0.01228 2.11936 D55 -2.13664 -0.00012 0.00000 0.00015 0.00016 -2.13648 D56 -2.28082 -0.00050 0.00000 -0.01464 -0.01446 -2.29528 D57 -0.06216 -0.00032 0.00000 -0.00232 -0.00245 -0.06462 D58 1.97730 -0.00050 0.00000 -0.01477 -0.01458 1.96273 D59 1.95347 -0.00051 0.00000 -0.01059 -0.01064 1.94282 D60 -2.11106 -0.00032 0.00000 0.00173 0.00136 -2.10970 D61 -0.07159 -0.00051 0.00000 -0.01072 -0.01076 -0.08235 D62 -0.01956 0.00022 0.00000 -0.01433 -0.01426 -0.03381 D63 -3.13524 0.00043 0.00000 -0.00310 -0.00286 -3.13810 D64 0.03208 0.00003 0.00000 0.00644 0.00629 0.03837 D65 -3.09878 0.00025 0.00000 0.01577 0.01566 -3.08312 D66 0.24658 -0.00117 0.00000 -0.01652 -0.01648 0.23010 D67 -1.42810 -0.00268 0.00000 0.00850 0.00958 -1.41852 D68 2.22209 -0.00489 0.00000 -0.09742 -0.09720 2.12488 D69 2.11916 0.00352 0.00000 -0.01484 -0.01621 2.10295 D70 0.44448 0.00201 0.00000 0.01018 0.00984 0.45433 D71 -2.18852 -0.00020 0.00000 -0.09574 -0.09694 -2.28545 D72 -1.95561 0.00410 0.00000 0.06843 0.06818 -1.88744 D73 2.65289 0.00258 0.00000 0.09345 0.09423 2.74712 D74 0.01989 0.00038 0.00000 -0.01247 -0.01255 0.00734 D75 -2.30974 0.00386 0.00000 0.10290 0.10316 -2.20658 D76 0.80397 0.00363 0.00000 0.09083 0.09093 0.89490 D77 -0.00051 -0.00039 0.00000 0.01670 0.01675 0.01624 D78 3.11319 -0.00062 0.00000 0.00464 0.00453 3.11772 D79 2.23402 0.00116 0.00000 0.10939 0.10979 2.34381 D80 -0.93546 0.00092 0.00000 0.09732 0.09756 -0.83790 D81 1.66646 0.00074 0.00000 0.01354 0.01307 1.67952 D82 -1.48766 0.00048 0.00000 0.00263 0.00209 -1.48557 D83 -0.03199 -0.00025 0.00000 0.00426 0.00443 -0.02756 D84 3.09708 -0.00052 0.00000 -0.00665 -0.00654 3.09054 D85 -2.67852 -0.00315 0.00000 -0.11017 -0.10976 -2.78829 D86 0.45055 -0.00341 0.00000 -0.12108 -0.12074 0.32981 Item Value Threshold Converged? Maximum Force 0.019819 0.000450 NO RMS Force 0.003618 0.000300 NO Maximum Displacement 0.518841 0.001800 NO RMS Displacement 0.076702 0.001200 NO Predicted change in Energy=-2.436025D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.388398 -2.410438 0.273425 2 6 0 -1.091408 -2.733478 0.637277 3 6 0 -1.695933 -0.121708 0.085508 4 6 0 -2.722830 -1.105727 0.098119 5 1 0 -3.154868 -3.180598 0.278739 6 1 0 -3.759171 -0.786256 0.057794 7 1 0 -2.039795 0.896655 -0.086159 8 1 0 -0.733785 -3.756357 0.529438 9 6 0 -0.606216 -0.274390 1.138907 10 1 0 0.266916 0.338815 0.884460 11 1 0 -1.013801 0.133788 2.071128 12 6 0 -0.212205 -1.762230 1.378897 13 1 0 0.848405 -1.954023 1.190973 14 1 0 -0.366194 -1.991854 2.444048 15 8 0 -1.478667 -1.636083 -3.420391 16 6 0 -0.716398 -0.383341 -1.593590 17 6 0 0.100302 -1.532821 -1.715589 18 1 0 -0.241469 0.590503 -1.471198 19 1 0 1.103038 -1.639688 -1.323600 20 6 0 -1.717163 -0.478958 -2.722220 21 8 0 -2.619005 0.270895 -2.991219 22 6 0 -0.349405 -2.305607 -2.859848 23 8 0 0.064859 -3.315760 -3.366925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385253 0.000000 3 C 2.398563 2.737014 0.000000 4 C 1.358251 2.366813 1.422312 0.000000 5 H 1.086578 2.141572 3.394502 2.127057 0.000000 6 H 2.136231 3.353272 2.167797 1.085214 2.479289 7 H 3.344800 3.821081 1.088473 2.123684 4.242704 8 H 2.148205 1.088947 3.785958 3.341882 2.501198 9 C 2.913406 2.556200 1.523300 2.500884 3.959996 10 H 3.870717 3.368253 2.168682 3.412275 4.945885 11 H 3.405046 3.206738 2.115010 2.889627 4.333818 12 C 2.525482 1.505431 2.562346 2.893895 3.446938 13 H 3.395158 2.162638 3.324618 3.829838 4.285190 14 H 2.996019 2.083354 3.290648 3.441270 3.725370 15 O 3.882204 4.221246 3.825162 3.769500 4.344967 16 C 3.223421 3.261984 1.961456 2.722038 4.156489 17 C 3.304544 2.897883 2.908892 3.382605 4.157962 18 H 4.081502 4.027023 2.246340 3.390738 5.076552 19 H 3.915950 3.139588 3.481966 4.116269 4.803297 20 C 3.626990 4.093977 2.830445 3.059170 4.286212 21 O 4.230913 4.952352 3.236117 3.383767 4.784619 22 C 3.739770 3.600489 3.906107 3.977741 4.299647 23 O 4.482212 4.208283 5.022116 4.966083 4.865777 6 7 8 9 10 6 H 0.000000 7 H 2.410222 0.000000 8 H 4.265784 4.871873 0.000000 9 C 3.372231 2.219748 3.537206 0.000000 10 H 4.261284 2.564020 4.230589 1.096869 0.000000 11 H 3.526620 2.507691 4.193858 1.096253 1.757968 12 C 3.908812 3.543465 2.229388 1.557725 2.210976 13 H 4.886464 4.254307 2.487842 2.222566 2.385202 14 H 4.319719 4.188839 2.629511 2.170411 2.874919 15 O 4.245076 4.224539 4.544399 4.837621 5.047675 16 C 3.485380 2.379520 3.985572 2.736887 2.762091 17 C 4.312514 3.624556 3.268021 3.198588 3.207965 18 H 4.075231 2.290423 4.810418 2.773757 2.422999 19 H 5.126175 4.223943 3.359756 3.293862 3.080439 20 C 3.463049 2.990856 4.720345 4.022978 4.196840 21 O 3.422576 3.027612 5.671670 4.626727 4.832602 22 C 4.737886 4.561277 3.706708 4.492420 4.625220 23 O 5.722787 5.739114 4.001700 5.477481 5.609904 11 12 13 14 15 11 H 0.000000 12 C 2.171779 0.000000 13 H 2.932821 1.094072 0.000000 14 H 2.253180 1.100448 1.745530 0.000000 15 O 5.788378 4.965180 5.175039 5.979616 0.000000 16 C 3.712954 3.315302 3.559416 4.360330 2.342566 17 C 4.284628 3.118675 3.030705 4.210808 2.325974 18 H 3.654197 3.695843 3.840520 4.691830 3.207444 19 H 4.376117 3.008052 2.546905 4.059290 3.325920 20 C 4.883273 4.553114 4.906224 5.550162 1.372320 21 O 5.312517 5.387411 5.870598 6.303754 2.262990 22 C 5.541353 4.275634 4.238809 5.313194 1.427482 23 O 6.529572 5.001305 4.821069 5.975445 2.281807 16 17 18 19 20 16 C 0.000000 17 C 1.415340 0.000000 18 H 1.090372 2.164496 0.000000 19 H 2.227476 1.081922 2.608302 0.000000 20 C 1.511449 2.329616 2.210537 3.355140 0.000000 21 O 2.449756 3.503606 2.839946 4.503874 1.203312 22 C 2.330922 1.452158 3.213635 2.216550 2.286121 23 O 3.514848 2.430440 4.352759 2.839403 3.411552 21 22 23 21 O 0.000000 22 C 3.436089 0.000000 23 O 4.495372 1.203807 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 1.345395 -0.217919 1.639534 2 6 0 1.650638 -1.276445 0.799728 3 6 0 1.305806 1.212483 -0.285431 4 6 0 1.274019 1.037361 1.125701 5 1 0 1.314996 -0.376857 2.713995 6 1 0 1.284228 1.913705 1.765707 7 1 0 1.217540 2.244230 -0.620813 8 1 0 1.459542 -2.299363 1.120550 9 6 0 2.316344 0.362799 -1.045231 10 1 0 2.084168 0.351075 -2.117182 11 1 0 3.286103 0.863268 -0.940975 12 6 0 2.437366 -1.079169 -0.468524 13 1 0 2.208209 -1.851068 -1.209234 14 1 0 3.486740 -1.249563 -0.184331 15 8 0 -2.305178 0.131389 0.365640 16 6 0 -0.413016 0.543249 -0.952582 17 6 0 -0.639480 -0.853581 -0.924879 18 1 0 -0.232854 1.029421 -1.911794 19 1 0 -0.282773 -1.565919 -1.656924 20 6 0 -1.518906 1.146970 -0.117713 21 8 0 -1.709015 2.304018 0.152580 22 6 0 -1.824547 -1.118601 -0.128548 23 8 0 -2.414259 -2.135634 0.130364 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2243923 0.7329375 0.5883737 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 794.4113224715 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.10D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Endo\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 -0.006103 0.006373 -0.010243 Ang= -1.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.659922699 A.U. after 15 cycles NFock= 15 Conv=0.57D-08 -V/T= 2.0092 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 0.006001292 -0.030721672 0.021134348 2 6 0.011835070 -0.003668538 -0.017822528 3 6 -0.001534168 -0.002109976 -0.014542474 4 6 -0.007396980 0.038850438 0.012137208 5 1 0.001560096 -0.003442930 -0.011609422 6 1 -0.001155414 -0.001712203 -0.013811482 7 1 0.000648945 0.000762585 0.002625041 8 1 -0.002306560 -0.000422108 0.005796651 9 6 0.001441268 -0.001299749 -0.001723576 10 1 0.000285935 -0.000920105 -0.000266446 11 1 0.000671358 0.001318524 -0.000438018 12 6 -0.002127919 0.000832704 0.000005868 13 1 -0.000562529 0.000139148 -0.001564201 14 1 0.001859881 -0.000382665 0.000755781 15 8 -0.000893300 -0.001713763 0.002427437 16 6 0.005214395 0.005902067 0.004557845 17 6 -0.006782423 0.003498666 0.006909291 18 1 -0.001603173 0.000812735 -0.000006703 19 1 -0.001538505 -0.003188050 0.001699822 20 6 -0.003817777 0.000007926 0.003570196 21 8 0.001786299 0.001121656 -0.001321570 22 6 -0.002516821 -0.004776720 0.001895192 23 8 0.000931029 0.001112028 -0.000408260 ------------------------------------------------------------------- Cartesian Forces: Max 0.038850438 RMS 0.008099301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034708307 RMS 0.003637688 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 --- -0.02917 0.00135 0.00197 0.00325 0.00776 Eigenvalues --- 0.01154 0.01236 0.01340 0.01523 0.01994 Eigenvalues --- 0.02217 0.02601 0.02822 0.03066 0.03143 Eigenvalues --- 0.03246 0.03440 0.03660 0.03888 0.03985 Eigenvalues --- 0.04074 0.04131 0.04352 0.04521 0.04743 Eigenvalues --- 0.05302 0.05901 0.06335 0.06474 0.06863 Eigenvalues --- 0.07179 0.07620 0.09296 0.09973 0.10168 Eigenvalues --- 0.11420 0.15112 0.15669 0.18165 0.20029 Eigenvalues --- 0.21073 0.21348 0.21753 0.22127 0.22944 Eigenvalues --- 0.23783 0.25381 0.26748 0.28028 0.28536 Eigenvalues --- 0.28724 0.28882 0.28974 0.29256 0.29309 Eigenvalues --- 0.29358 0.29523 0.29609 0.29807 0.30232 Eigenvalues --- 0.31997 0.75224 0.76134 Eigenvectors required to have negative eigenvalues: R6 R10 D5 D32 R2 1 -0.58599 -0.54560 0.16745 -0.16568 -0.13061 D34 D71 D79 D2 D67 1 -0.12328 0.11646 -0.11625 0.11254 -0.11224 RFO step: Lambda0=6.061803914D-05 Lambda=-2.71035268D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.698 Iteration 1 RMS(Cart)= 0.07361993 RMS(Int)= 0.00251583 Iteration 2 RMS(Cart)= 0.00259192 RMS(Int)= 0.00078408 Iteration 3 RMS(Cart)= 0.00000565 RMS(Int)= 0.00078407 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61775 -0.00047 0.00000 -0.00178 -0.00182 2.61593 R2 2.56672 0.03471 0.00000 0.14257 0.14242 2.70914 R3 2.05334 0.00128 0.00000 -0.00191 -0.00191 2.05143 R4 2.05781 -0.00093 0.00000 -0.00181 -0.00181 2.05601 R5 2.84485 0.00135 0.00000 0.00943 0.00922 2.85407 R6 5.47621 -0.01092 0.00000 -0.18684 -0.18677 5.28943 R7 2.68778 -0.00258 0.00000 -0.02586 -0.02595 2.66183 R8 2.05692 0.00009 0.00000 -0.00030 -0.00030 2.05662 R9 2.87862 0.00244 0.00000 0.00469 0.00449 2.88311 R10 3.70662 -0.00993 0.00000 -0.07190 -0.07155 3.63506 R11 2.05076 0.00111 0.00000 -0.00194 -0.00194 2.04881 R12 2.07278 -0.00022 0.00000 -0.00004 -0.00004 2.07275 R13 2.07162 -0.00013 0.00000 -0.00135 -0.00135 2.07027 R14 2.94367 0.00533 0.00000 -0.00245 -0.00297 2.94071 R15 2.06750 -0.00030 0.00000 0.00083 0.00083 2.06833 R16 2.07954 0.00055 0.00000 -0.00076 -0.00076 2.07879 R17 2.59331 0.00148 0.00000 0.00496 0.00541 2.59872 R18 2.69755 0.00070 0.00000 -0.00673 -0.00691 2.69064 R19 2.67460 -0.00111 0.00000 -0.02603 -0.02552 2.64908 R20 2.06050 0.00003 0.00000 -0.00302 -0.00302 2.05749 R21 2.85622 -0.00128 0.00000 -0.00216 -0.00167 2.85455 R22 2.04454 -0.00050 0.00000 -0.00130 -0.00130 2.04323 R23 2.74418 0.00027 0.00000 0.00644 0.00586 2.75004 R24 2.27393 -0.00034 0.00000 -0.00238 -0.00238 2.27155 R25 2.27486 -0.00044 0.00000 -0.00256 -0.00256 2.27231 A1 2.08110 -0.00155 0.00000 0.00244 0.00182 2.08292 A2 2.08734 0.00088 0.00000 0.01815 0.01492 2.10226 A3 2.10343 0.00150 0.00000 -0.00266 -0.00591 2.09752 A4 2.09500 -0.00100 0.00000 0.00118 0.00099 2.09599 A5 2.12440 -0.00051 0.00000 -0.01126 -0.01097 2.11343 A6 1.64602 -0.00095 0.00000 -0.03027 -0.03017 1.61585 A7 2.05218 0.00160 0.00000 0.00982 0.00970 2.06188 A8 1.74541 0.00335 0.00000 0.04261 0.04300 1.78841 A9 1.46309 -0.00278 0.00000 -0.01019 -0.01090 1.45219 A10 2.00490 -0.00060 0.00000 0.01397 0.01341 2.01830 A11 2.02752 0.00078 0.00000 0.01506 0.01545 2.04297 A12 1.85028 0.00027 0.00000 -0.02304 -0.02300 1.82729 A13 2.01399 0.00111 0.00000 -0.00485 -0.00521 2.00878 A14 1.71889 0.00098 0.00000 0.00437 0.00471 1.72360 A15 1.79400 -0.00303 0.00000 -0.01601 -0.01639 1.77762 A16 2.08053 -0.00354 0.00000 -0.01344 -0.01397 2.06656 A17 2.12082 0.00082 0.00000 -0.01051 -0.01332 2.10750 A18 2.07771 0.00321 0.00000 0.03406 0.03119 2.10890 A19 1.93157 -0.00072 0.00000 -0.00376 -0.00372 1.92785 A20 1.85955 -0.00079 0.00000 -0.00447 -0.00438 1.85518 A21 1.96407 0.00267 0.00000 0.01629 0.01594 1.98002 A22 1.85987 0.00020 0.00000 -0.00211 -0.00216 1.85772 A23 1.94804 -0.00213 0.00000 -0.01308 -0.01302 1.93502 A24 1.89512 0.00074 0.00000 0.00683 0.00697 1.90209 A25 1.97425 0.00286 0.00000 0.02095 0.02062 1.99487 A26 1.94813 -0.00194 0.00000 -0.01938 -0.01907 1.92906 A27 1.83432 0.00023 0.00000 0.01107 0.01085 1.84517 A28 1.96728 -0.00159 0.00000 -0.01016 -0.01022 1.95706 A29 1.88918 0.00022 0.00000 0.00074 0.00074 1.88992 A30 1.83934 0.00024 0.00000 -0.00257 -0.00256 1.83679 A31 1.91047 0.00106 0.00000 -0.00323 -0.00321 1.90727 A32 2.06041 0.00005 0.00000 -0.03530 -0.03557 2.02484 A33 1.57309 0.00148 0.00000 0.02495 0.02557 1.59866 A34 1.89337 -0.00360 0.00000 -0.04115 -0.04209 1.85128 A35 2.07568 -0.00049 0.00000 0.02631 0.02626 2.10194 A36 1.84037 0.00152 0.00000 0.00097 -0.00092 1.83946 A37 2.01387 0.00050 0.00000 0.01795 0.01803 2.03190 A38 1.60001 0.00592 0.00000 0.07447 0.07580 1.67582 A39 1.61686 -0.00239 0.00000 -0.03095 -0.03257 1.58429 A40 1.86705 -0.00450 0.00000 -0.08200 -0.08303 1.78402 A41 2.19419 -0.00117 0.00000 0.01107 0.01103 2.20522 A42 1.89803 0.00025 0.00000 0.00598 0.00784 1.90587 A43 2.11758 0.00130 0.00000 -0.00056 -0.00338 2.11420 A44 1.89459 -0.00160 0.00000 -0.00053 0.00012 1.89471 A45 2.14356 0.00091 0.00000 -0.00024 -0.00056 2.14300 A46 2.24432 0.00069 0.00000 0.00065 0.00032 2.24464 A47 1.88053 -0.00127 0.00000 -0.00412 -0.00509 1.87545 A48 2.09486 0.00099 0.00000 0.00605 0.00652 2.10138 A49 2.30757 0.00026 0.00000 -0.00202 -0.00154 2.30603 D1 -2.86111 -0.00027 0.00000 -0.01838 -0.01785 -2.87895 D2 0.44758 -0.00101 0.00000 -0.01747 -0.01676 0.43081 D3 -1.04299 0.00286 0.00000 0.01339 0.01436 -1.02863 D4 0.44071 -0.00626 0.00000 -0.14409 -0.14439 0.29632 D5 -2.53379 -0.00700 0.00000 -0.14318 -0.14330 -2.67709 D6 2.25883 -0.00313 0.00000 -0.11232 -0.11218 2.14665 D7 0.17024 -0.00050 0.00000 -0.01877 -0.01891 0.15133 D8 -2.87294 -0.00638 0.00000 -0.14110 -0.13974 -3.01268 D9 -3.13309 0.00549 0.00000 0.11008 0.10924 -3.02385 D10 0.10691 -0.00039 0.00000 -0.01224 -0.01160 0.09532 D11 -0.44414 -0.00018 0.00000 0.01629 0.01582 -0.42832 D12 -2.68476 0.00125 0.00000 0.02923 0.02906 -2.65569 D13 1.61334 0.00175 0.00000 0.03523 0.03513 1.64847 D14 2.86062 -0.00067 0.00000 0.01791 0.01764 2.87826 D15 0.62000 0.00076 0.00000 0.03085 0.03088 0.65088 D16 -1.36509 0.00126 0.00000 0.03685 0.03694 -1.32814 D17 1.14869 -0.00297 0.00000 -0.02463 -0.02511 1.12359 D18 -1.09192 -0.00154 0.00000 -0.01168 -0.01186 -1.10379 D19 -3.07701 -0.00104 0.00000 -0.00568 -0.00580 -3.08281 D20 0.77912 0.00254 0.00000 0.02491 0.02508 0.80420 D21 2.97604 0.00167 0.00000 0.03968 0.03930 3.01534 D22 -1.14405 0.00094 0.00000 0.00533 0.00797 -1.13609 D23 2.90027 0.00193 0.00000 0.02684 0.02624 2.92652 D24 -1.18599 0.00105 0.00000 0.04161 0.04046 -1.14553 D25 0.97710 0.00032 0.00000 0.00726 0.00913 0.98623 D26 -1.34107 0.00305 0.00000 0.03402 0.03323 -1.30783 D27 0.85585 0.00217 0.00000 0.04879 0.04745 0.90331 D28 3.01895 0.00144 0.00000 0.01444 0.01612 3.03506 D29 3.11444 -0.00001 0.00000 0.01484 0.01372 3.12816 D30 -0.12311 0.00559 0.00000 0.13165 0.13212 0.00901 D31 -0.74313 0.00208 0.00000 0.04369 0.04305 -0.70008 D32 2.30250 0.00768 0.00000 0.16051 0.16145 2.46395 D33 1.23659 -0.00107 0.00000 0.01668 0.01563 1.25222 D34 -2.00096 0.00454 0.00000 0.13349 0.13403 -1.86693 D35 2.86531 -0.00091 0.00000 -0.03232 -0.03239 2.83292 D36 -1.40268 -0.00147 0.00000 -0.03923 -0.03923 -1.44191 D37 0.67237 0.00044 0.00000 -0.02448 -0.02433 0.64803 D38 -0.99599 0.00049 0.00000 0.00445 0.00435 -0.99164 D39 1.01921 -0.00007 0.00000 -0.00246 -0.00250 1.01671 D40 3.09425 0.00184 0.00000 0.01229 0.01241 3.10666 D41 0.85364 0.00036 0.00000 -0.00120 -0.00110 0.85255 D42 2.86884 -0.00021 0.00000 -0.00810 -0.00794 2.86090 D43 -1.33930 0.00171 0.00000 0.00665 0.00697 -1.33233 D44 -1.24158 -0.00057 0.00000 0.01619 0.01485 -1.22673 D45 2.88925 -0.00095 0.00000 -0.01853 -0.01919 2.87006 D46 0.84855 -0.00142 0.00000 -0.04000 -0.03999 0.80857 D47 2.96418 -0.00041 0.00000 0.00674 0.00593 2.97010 D48 0.81183 -0.00079 0.00000 -0.02797 -0.02812 0.78371 D49 -1.22887 -0.00126 0.00000 -0.04944 -0.04892 -1.27779 D50 0.89447 -0.00104 0.00000 0.01513 0.01467 0.90914 D51 -1.25788 -0.00142 0.00000 -0.01959 -0.01938 -1.27726 D52 2.98461 -0.00189 0.00000 -0.04106 -0.04017 2.94443 D53 -0.11131 0.00067 0.00000 0.00983 0.00957 -0.10174 D54 2.11936 -0.00093 0.00000 -0.00779 -0.00812 2.11124 D55 -2.13648 -0.00140 0.00000 -0.01631 -0.01658 -2.15307 D56 -2.29528 0.00123 0.00000 0.01248 0.01252 -2.28276 D57 -0.06462 -0.00037 0.00000 -0.00515 -0.00517 -0.06979 D58 1.96273 -0.00084 0.00000 -0.01366 -0.01364 1.94909 D59 1.94282 0.00176 0.00000 0.01844 0.01845 1.96127 D60 -2.10970 0.00017 0.00000 0.00081 0.00076 -2.10894 D61 -0.08235 -0.00030 0.00000 -0.00770 -0.00771 -0.09006 D62 -0.03381 -0.00090 0.00000 -0.02337 -0.02351 -0.05732 D63 -3.13810 -0.00096 0.00000 -0.02029 -0.02059 3.12450 D64 0.03837 0.00111 0.00000 0.02241 0.02247 0.06084 D65 -3.08312 0.00183 0.00000 0.02672 0.02674 -3.05638 D66 0.23010 -0.00054 0.00000 -0.01795 -0.01798 0.21212 D67 -1.41852 -0.00177 0.00000 -0.03457 -0.03471 -1.45323 D68 2.12488 -0.00312 0.00000 -0.07709 -0.07685 2.04803 D69 2.10295 0.00115 0.00000 0.00881 0.00851 2.11147 D70 0.45433 -0.00008 0.00000 -0.00781 -0.00821 0.44611 D71 -2.28545 -0.00144 0.00000 -0.05033 -0.05036 -2.33581 D72 -1.88744 0.00293 0.00000 0.05786 0.05767 -1.82976 D73 2.74712 0.00170 0.00000 0.04125 0.04095 2.78807 D74 0.00734 0.00035 0.00000 -0.00128 -0.00120 0.00614 D75 -2.20658 0.00148 0.00000 0.08229 0.08163 -2.12495 D76 0.89490 0.00155 0.00000 0.07895 0.07846 0.97336 D77 0.01624 0.00032 0.00000 0.01522 0.01525 0.03149 D78 3.11772 0.00039 0.00000 0.01188 0.01208 3.12980 D79 2.34381 0.00145 0.00000 0.06735 0.06721 2.41102 D80 -0.83790 0.00152 0.00000 0.06401 0.06404 -0.77385 D81 1.67952 0.00408 0.00000 0.04101 0.04109 1.72061 D82 -1.48557 0.00324 0.00000 0.03609 0.03624 -1.44933 D83 -0.02756 -0.00087 0.00000 -0.01255 -0.01273 -0.04029 D84 3.09054 -0.00171 0.00000 -0.01746 -0.01758 3.07295 D85 -2.78829 -0.00149 0.00000 -0.05594 -0.05604 -2.84433 D86 0.32981 -0.00233 0.00000 -0.06086 -0.06089 0.26892 Item Value Threshold Converged? Maximum Force 0.034708 0.000450 NO RMS Force 0.003638 0.000300 NO Maximum Displacement 0.398315 0.001800 NO RMS Displacement 0.074088 0.001200 NO Predicted change in Energy=-1.653817D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.338260 -2.445269 0.213807 2 6 0 -1.046078 -2.756321 0.600804 3 6 0 -1.691427 -0.095193 0.074705 4 6 0 -2.705928 -1.071478 0.032772 5 1 0 -3.076091 -3.230015 0.078764 6 1 0 -3.737272 -0.793482 -0.152985 7 1 0 -2.018683 0.931022 -0.080918 8 1 0 -0.679295 -3.776365 0.507491 9 6 0 -0.599407 -0.273890 1.125062 10 1 0 0.277400 0.335411 0.873980 11 1 0 -1.002115 0.132498 2.059343 12 6 0 -0.195554 -1.759521 1.351825 13 1 0 0.866374 -1.933306 1.151671 14 1 0 -0.331261 -1.995219 2.417721 15 8 0 -1.570769 -1.673624 -3.286907 16 6 0 -0.709904 -0.340793 -1.561296 17 6 0 0.062360 -1.507678 -1.645733 18 1 0 -0.230798 0.631153 -1.455434 19 1 0 1.058754 -1.646804 -1.249617 20 6 0 -1.744417 -0.464612 -2.655029 21 8 0 -2.624564 0.300965 -2.945147 22 6 0 -0.436550 -2.333955 -2.734827 23 8 0 -0.049709 -3.372187 -3.202077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384288 0.000000 3 C 2.441434 2.788344 0.000000 4 C 1.433616 2.432377 1.408582 0.000000 5 H 1.085568 2.148922 3.427014 2.190529 0.000000 6 H 2.195489 3.415181 2.173691 1.084185 2.535264 7 H 3.404164 3.873913 1.088316 2.120197 4.296258 8 H 2.147144 1.087992 3.842232 3.413065 2.495383 9 C 2.927265 2.576204 1.525677 2.503333 3.995920 10 H 3.874233 3.374171 2.168072 3.403999 4.958884 11 H 3.440373 3.236440 2.113240 2.908527 4.419340 12 C 2.521214 1.510309 2.576559 2.918095 3.475705 13 H 3.378073 2.153667 3.328793 3.841357 4.286679 14 H 3.014602 2.095573 3.309059 3.490032 3.811762 15 O 3.665989 4.069623 3.715702 3.559696 4.002011 16 C 3.198648 3.259212 1.923592 2.656890 4.078755 17 C 3.178041 2.799048 2.833865 3.266660 3.973690 18 H 4.085601 4.045711 2.236592 3.352608 5.035681 19 H 3.784027 3.014200 3.424153 4.018501 4.622564 20 C 3.536364 4.042283 2.755127 2.918400 4.110284 21 O 4.195565 4.940889 3.185466 3.279973 4.670732 22 C 3.510461 3.417068 3.805292 3.795198 3.960606 23 O 4.214844 3.979189 4.916425 4.776297 4.465773 6 7 8 9 10 6 H 0.000000 7 H 2.435704 0.000000 8 H 4.322620 4.929470 0.000000 9 C 3.427765 2.218230 3.557402 0.000000 10 H 4.294956 2.557064 4.237485 1.096850 0.000000 11 H 3.637708 2.500353 4.218017 1.095540 1.755967 12 C 3.967549 3.551840 2.239322 1.556155 2.200173 13 H 4.918830 4.248200 2.490167 2.214246 2.360313 14 H 4.433239 4.201603 2.634879 2.169296 2.861021 15 O 3.910223 4.154897 4.428736 4.729510 4.976437 16 C 3.369454 2.349880 4.010482 2.689462 2.713409 17 C 4.144342 3.567442 3.214555 3.104428 3.129244 18 H 4.002664 2.275028 4.845662 2.759336 2.402477 19 H 4.993258 4.181108 3.262403 3.205229 3.008215 20 C 3.215563 2.940929 4.701459 3.954302 4.145079 21 O 3.198766 2.994641 5.685895 4.582392 4.796698 22 C 4.464720 4.495159 3.556979 4.378257 4.545187 23 O 5.435513 5.668871 3.784261 5.350303 5.519740 11 12 13 14 15 11 H 0.000000 12 C 2.175054 0.000000 13 H 2.929619 1.094512 0.000000 14 H 2.259570 1.100048 1.743860 0.000000 15 O 5.671670 4.839052 5.070313 5.846587 0.000000 16 C 3.663117 3.280795 3.518656 4.325861 2.344197 17 C 4.189376 3.019154 2.941609 4.111483 2.321229 18 H 3.632802 3.687447 3.818014 4.680732 3.234473 19 H 4.285128 2.890241 2.425959 3.937373 3.326508 20 C 4.809663 4.486718 4.843992 5.483845 1.375185 21 O 5.263615 5.348799 5.827738 6.268337 2.264130 22 C 5.421008 4.133857 4.118616 5.164744 1.423827 23 O 6.393156 4.833217 4.675972 5.792879 2.281652 16 17 18 19 20 16 C 0.000000 17 C 1.401835 0.000000 18 H 1.088774 2.167200 0.000000 19 H 2.220576 1.081232 2.625718 0.000000 20 C 1.510563 2.317565 2.220535 3.351198 0.000000 21 O 2.448024 3.489875 2.838729 4.498383 1.202055 22 C 2.329075 1.455257 3.235900 2.216745 2.282833 23 O 3.509611 2.431288 4.371532 2.831561 3.409588 21 22 23 21 O 0.000000 22 C 3.431391 0.000000 23 O 4.493099 1.202454 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 1.195458 -0.318275 1.639340 2 6 0 1.598071 -1.306937 0.758033 3 6 0 1.231284 1.285403 -0.201186 4 6 0 1.095434 1.035523 1.178383 5 1 0 0.987429 -0.558069 2.677454 6 1 0 0.898862 1.844514 1.872898 7 1 0 1.134712 2.326577 -0.502948 8 1 0 1.447908 -2.355033 1.008378 9 6 0 2.298527 0.491464 -0.948409 10 1 0 2.113811 0.523593 -2.029116 11 1 0 3.245707 1.015593 -0.780049 12 6 0 2.437782 -0.977224 -0.453250 13 1 0 2.257249 -1.701203 -1.254011 14 1 0 3.481336 -1.140308 -0.145834 15 8 0 -2.222758 0.037355 0.363094 16 6 0 -0.388418 0.602646 -0.982604 17 6 0 -0.527776 -0.792233 -0.988543 18 1 0 -0.204536 1.142459 -1.910084 19 1 0 -0.113193 -1.474601 -1.717623 20 6 0 -1.517335 1.114719 -0.119396 21 8 0 -1.781286 2.250007 0.174522 22 6 0 -1.683222 -1.161150 -0.184419 23 8 0 -2.206970 -2.220753 0.036541 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2135527 0.7809510 0.6151666 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 801.8268497732 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.03D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Endo\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999474 -0.022117 0.014622 -0.018699 Ang= -3.72 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.670743387 A.U. after 14 cycles NFock= 14 Conv=0.97D-08 -V/T= 2.0093 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 -0.003904673 0.021546792 0.008408684 2 6 0.000794084 0.008910336 -0.016538236 3 6 0.000686897 -0.001391325 -0.006414089 4 6 0.003036593 -0.023794109 0.018488999 5 1 0.001077082 -0.000835797 -0.007762984 6 1 0.000543203 -0.001391903 -0.009182442 7 1 -0.000269067 0.000585745 0.002191225 8 1 -0.001377034 -0.000193159 0.004468620 9 6 0.000056090 -0.000631790 -0.000712997 10 1 -0.000275162 -0.000328748 -0.000217146 11 1 0.000732550 0.000626325 0.000426001 12 6 -0.000170074 -0.002742089 0.001664694 13 1 -0.000348293 0.000648382 -0.000512844 14 1 0.001286853 -0.000506900 0.000584867 15 8 -0.001834034 0.000109726 0.002643531 16 6 0.000708920 0.005400188 -0.000992272 17 6 0.002026492 -0.004647327 0.001677470 18 1 -0.001145723 0.000705201 -0.000338081 19 1 -0.000889128 -0.002086636 0.000806158 20 6 -0.001687907 0.000282464 0.000133406 21 8 0.000491555 0.001868484 -0.001794941 22 6 -0.000194761 -0.001130352 0.004104909 23 8 0.000655535 -0.001003510 -0.001132533 ------------------------------------------------------------------- Cartesian Forces: Max 0.023794109 RMS 0.005600188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021332418 RMS 0.002286775 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 --- -0.02906 -0.00637 0.00196 0.00297 0.00721 Eigenvalues --- 0.01163 0.01235 0.01414 0.01548 0.01966 Eigenvalues --- 0.02264 0.02586 0.02857 0.03000 0.03105 Eigenvalues --- 0.03188 0.03355 0.03572 0.03848 0.03943 Eigenvalues --- 0.04059 0.04103 0.04329 0.04531 0.04718 Eigenvalues --- 0.05332 0.05737 0.06042 0.06469 0.06848 Eigenvalues --- 0.07162 0.07608 0.09234 0.09973 0.10143 Eigenvalues --- 0.11375 0.14997 0.15624 0.18316 0.20068 Eigenvalues --- 0.21242 0.21728 0.22031 0.22910 0.23776 Eigenvalues --- 0.25266 0.25609 0.26830 0.28032 0.28537 Eigenvalues --- 0.28839 0.28957 0.29011 0.29273 0.29354 Eigenvalues --- 0.29431 0.29589 0.29618 0.29806 0.30215 Eigenvalues --- 0.33098 0.75223 0.76144 Eigenvectors required to have negative eigenvalues: R6 R10 D5 D67 D32 1 0.64153 0.54022 -0.13428 0.12649 0.12558 R2 D2 D11 A33 D71 1 0.12551 -0.11178 0.10560 -0.10530 -0.09979 RFO step: Lambda0=1.319685125D-03 Lambda=-1.95845028D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.578 Iteration 1 RMS(Cart)= 0.06664801 RMS(Int)= 0.00292217 Iteration 2 RMS(Cart)= 0.00327777 RMS(Int)= 0.00072070 Iteration 3 RMS(Cart)= 0.00001047 RMS(Int)= 0.00072064 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61593 -0.00289 0.00000 -0.02290 -0.02283 2.59309 R2 2.70914 -0.02133 0.00000 -0.07069 -0.07013 2.63902 R3 2.05143 0.00084 0.00000 0.00154 0.00154 2.05296 R4 2.05601 -0.00067 0.00000 -0.00003 -0.00003 2.05598 R5 2.85407 -0.00122 0.00000 -0.00844 -0.00859 2.84548 R6 5.28943 -0.00769 0.00000 -0.14449 -0.14439 5.14504 R7 2.66183 0.00376 0.00000 0.00000 0.00046 2.66229 R8 2.05662 0.00032 0.00000 -0.00047 -0.00047 2.05615 R9 2.88311 0.00006 0.00000 0.00078 0.00060 2.88371 R10 3.63506 -0.00005 0.00000 0.19850 0.19827 3.83333 R11 2.04881 0.00070 0.00000 0.00095 0.00095 2.04977 R12 2.07275 -0.00035 0.00000 -0.00186 -0.00186 2.07089 R13 2.07027 0.00033 0.00000 0.00253 0.00253 2.07280 R14 2.94071 -0.00102 0.00000 -0.00142 -0.00182 2.93889 R15 2.06833 -0.00035 0.00000 -0.00089 -0.00089 2.06744 R16 2.07879 0.00052 0.00000 0.00067 0.00067 2.07946 R17 2.59872 -0.00039 0.00000 0.00048 0.00041 2.59914 R18 2.69064 0.00157 0.00000 -0.00281 -0.00317 2.68747 R19 2.64908 0.00333 0.00000 0.00520 0.00531 2.65439 R20 2.05749 0.00009 0.00000 -0.00706 -0.00706 2.05042 R21 2.85455 0.00037 0.00000 -0.00486 -0.00454 2.85001 R22 2.04323 -0.00025 0.00000 -0.00212 -0.00212 2.04111 R23 2.75004 -0.00137 0.00000 -0.00243 -0.00259 2.74745 R24 2.27155 0.00126 0.00000 0.00164 0.00164 2.27319 R25 2.27231 0.00152 0.00000 0.00108 0.00108 2.27339 A1 2.08292 0.00263 0.00000 0.00108 0.00115 2.08407 A2 2.10226 -0.00067 0.00000 -0.00012 -0.00302 2.09924 A3 2.09752 -0.00188 0.00000 0.00239 -0.00049 2.09703 A4 2.09599 0.00018 0.00000 -0.01167 -0.01188 2.08411 A5 2.11343 0.00113 0.00000 0.02702 0.02707 2.14049 A6 1.61585 0.00020 0.00000 0.00628 0.00592 1.62177 A7 2.06188 -0.00156 0.00000 -0.01979 -0.02001 2.04186 A8 1.78841 -0.00108 0.00000 -0.00838 -0.00832 1.78009 A9 1.45219 0.00247 0.00000 0.03281 0.03268 1.48488 A10 2.01830 0.00151 0.00000 0.01559 0.01491 2.03321 A11 2.04297 -0.00109 0.00000 0.01386 0.01345 2.05643 A12 1.82729 -0.00067 0.00000 -0.04481 -0.04457 1.78272 A13 2.00878 -0.00060 0.00000 0.00471 0.00427 2.01306 A14 1.72360 -0.00067 0.00000 0.00796 0.00820 1.73180 A15 1.77762 0.00163 0.00000 -0.01342 -0.01350 1.76412 A16 2.06656 0.00115 0.00000 0.00729 0.00668 2.07324 A17 2.10750 -0.00126 0.00000 -0.00055 -0.00486 2.10265 A18 2.10890 0.00002 0.00000 -0.00958 -0.01373 2.09517 A19 1.92785 0.00017 0.00000 0.00332 0.00333 1.93118 A20 1.85518 0.00088 0.00000 0.00005 0.00003 1.85521 A21 1.98002 -0.00142 0.00000 -0.00126 -0.00126 1.97875 A22 1.85772 -0.00039 0.00000 -0.00441 -0.00440 1.85331 A23 1.93502 0.00100 0.00000 -0.00316 -0.00317 1.93185 A24 1.90209 -0.00021 0.00000 0.00546 0.00547 1.90755 A25 1.99487 -0.00262 0.00000 -0.02088 -0.02083 1.97404 A26 1.92906 0.00080 0.00000 0.00383 0.00371 1.93277 A27 1.84517 0.00118 0.00000 0.01549 0.01554 1.86071 A28 1.95706 0.00098 0.00000 0.00167 0.00161 1.95867 A29 1.88992 0.00042 0.00000 0.00829 0.00838 1.89829 A30 1.83679 -0.00059 0.00000 -0.00614 -0.00618 1.83061 A31 1.90727 0.00163 0.00000 0.00158 0.00120 1.90846 A32 2.02484 -0.00255 0.00000 -0.05427 -0.05439 1.97045 A33 1.59866 0.00187 0.00000 0.00123 0.00257 1.60123 A34 1.85128 -0.00040 0.00000 -0.02032 -0.02172 1.82956 A35 2.10194 0.00097 0.00000 0.04369 0.04302 2.14496 A36 1.83946 0.00075 0.00000 -0.00052 -0.00188 1.83757 A37 2.03190 -0.00104 0.00000 0.01631 0.01540 2.04730 A38 1.67582 -0.00050 0.00000 0.04024 0.04021 1.71602 A39 1.58429 0.00042 0.00000 -0.01744 -0.01847 1.56582 A40 1.78402 -0.00165 0.00000 -0.08365 -0.08357 1.70044 A41 2.20522 0.00153 0.00000 0.02242 0.02214 2.22736 A42 1.90587 -0.00061 0.00000 -0.00031 0.00044 1.90631 A43 2.11420 -0.00030 0.00000 -0.00085 -0.00334 2.11086 A44 1.89471 -0.00143 0.00000 -0.00140 -0.00101 1.89370 A45 2.14300 0.00066 0.00000 -0.00177 -0.00196 2.14105 A46 2.24464 0.00075 0.00000 0.00291 0.00270 2.24735 A47 1.87545 -0.00034 0.00000 -0.00121 -0.00155 1.87389 A48 2.10138 -0.00008 0.00000 0.00059 0.00075 2.10213 A49 2.30603 0.00042 0.00000 0.00061 0.00078 2.30681 D1 -2.87895 -0.00113 0.00000 -0.03670 -0.03696 -2.91591 D2 0.43081 0.00075 0.00000 -0.00366 -0.00367 0.42714 D3 -1.02863 -0.00224 0.00000 -0.04517 -0.04561 -1.07424 D4 0.29632 -0.00396 0.00000 -0.15155 -0.15160 0.14472 D5 -2.67709 -0.00208 0.00000 -0.11852 -0.11832 -2.79541 D6 2.14665 -0.00506 0.00000 -0.16002 -0.16026 1.98639 D7 0.15133 0.00065 0.00000 -0.01147 -0.01147 0.13986 D8 -3.01268 -0.00357 0.00000 -0.15542 -0.15564 3.11486 D9 -3.02385 0.00350 0.00000 0.10302 0.10298 -2.92087 D10 0.09532 -0.00072 0.00000 -0.04093 -0.04119 0.05413 D11 -0.42832 -0.00032 0.00000 0.00523 0.00498 -0.42334 D12 -2.65569 -0.00020 0.00000 0.01679 0.01651 -2.63918 D13 1.64847 -0.00051 0.00000 0.01395 0.01363 1.66210 D14 2.87826 0.00136 0.00000 0.03698 0.03689 2.91514 D15 0.65088 0.00148 0.00000 0.04855 0.04842 0.69930 D16 -1.32814 0.00118 0.00000 0.04571 0.04554 -1.28261 D17 1.12359 0.00126 0.00000 0.02894 0.02944 1.15302 D18 -1.10379 0.00139 0.00000 0.04051 0.04097 -1.06282 D19 -3.08281 0.00108 0.00000 0.03767 0.03809 -3.04473 D20 0.80420 -0.00104 0.00000 0.01348 0.01354 0.81774 D21 3.01534 0.00051 0.00000 0.03749 0.03707 3.05241 D22 -1.13609 0.00006 0.00000 0.01929 0.02050 -1.11558 D23 2.92652 -0.00100 0.00000 0.00155 0.00130 2.92781 D24 -1.14553 0.00055 0.00000 0.02556 0.02483 -1.12070 D25 0.98623 0.00010 0.00000 0.00736 0.00826 0.99448 D26 -1.30783 -0.00211 0.00000 -0.01241 -0.01290 -1.32074 D27 0.90331 -0.00056 0.00000 0.01160 0.01063 0.91393 D28 3.03506 -0.00101 0.00000 -0.00660 -0.00594 3.02912 D29 3.12816 -0.00027 0.00000 -0.01489 -0.01494 3.11322 D30 0.00901 0.00398 0.00000 0.12906 0.12848 0.13749 D31 -0.70008 -0.00074 0.00000 0.03430 0.03458 -0.66550 D32 2.46395 0.00350 0.00000 0.17825 0.17801 2.64196 D33 1.25222 0.00028 0.00000 -0.00474 -0.00451 1.24771 D34 -1.86693 0.00452 0.00000 0.13920 0.13891 -1.72802 D35 2.83292 -0.00069 0.00000 -0.04086 -0.04081 2.79211 D36 -1.44191 -0.00059 0.00000 -0.04437 -0.04432 -1.48623 D37 0.64803 -0.00108 0.00000 -0.03832 -0.03827 0.60976 D38 -0.99164 -0.00035 0.00000 0.01226 0.01223 -0.97941 D39 1.01671 -0.00024 0.00000 0.00875 0.00872 1.02543 D40 3.10666 -0.00074 0.00000 0.01479 0.01476 3.12143 D41 0.85255 -0.00044 0.00000 0.01581 0.01581 0.86836 D42 2.86090 -0.00034 0.00000 0.01230 0.01230 2.87320 D43 -1.33233 -0.00083 0.00000 0.01834 0.01834 -1.31399 D44 -1.22673 0.00221 0.00000 0.02110 0.01998 -1.20675 D45 2.87006 0.00089 0.00000 -0.01044 -0.01133 2.85873 D46 0.80857 0.00143 0.00000 -0.02434 -0.02443 0.78413 D47 2.97010 0.00105 0.00000 0.01569 0.01512 2.98522 D48 0.78371 -0.00027 0.00000 -0.01585 -0.01620 0.76751 D49 -1.27779 0.00027 0.00000 -0.02974 -0.02930 -1.30708 D50 0.90914 0.00144 0.00000 0.01199 0.01190 0.92104 D51 -1.27726 0.00012 0.00000 -0.01955 -0.01942 -1.29668 D52 2.94443 0.00066 0.00000 -0.03344 -0.03252 2.91192 D53 -0.10174 0.00014 0.00000 0.01323 0.01324 -0.08850 D54 2.11124 -0.00013 0.00000 0.00232 0.00236 2.11360 D55 -2.15307 -0.00003 0.00000 0.00085 0.00087 -2.15220 D56 -2.28276 0.00020 0.00000 0.01229 0.01228 -2.27048 D57 -0.06979 -0.00006 0.00000 0.00138 0.00140 -0.06838 D58 1.94909 0.00003 0.00000 -0.00009 -0.00008 1.94901 D59 1.96127 0.00022 0.00000 0.01620 0.01619 1.97747 D60 -2.10894 -0.00004 0.00000 0.00529 0.00532 -2.10362 D61 -0.09006 0.00005 0.00000 0.00382 0.00383 -0.08623 D62 -0.05732 -0.00025 0.00000 -0.03851 -0.03866 -0.09598 D63 3.12450 0.00024 0.00000 -0.03241 -0.03262 3.09188 D64 0.06084 -0.00019 0.00000 0.02137 0.02146 0.08230 D65 -3.05638 -0.00022 0.00000 0.02176 0.02193 -3.03445 D66 0.21212 -0.00011 0.00000 -0.00890 -0.00882 0.20331 D67 -1.45323 -0.00053 0.00000 -0.02111 -0.02082 -1.47405 D68 2.04803 -0.00220 0.00000 -0.08349 -0.08340 1.96463 D69 2.11147 0.00112 0.00000 -0.01865 -0.01947 2.09200 D70 0.44611 0.00070 0.00000 -0.03087 -0.03147 0.41465 D71 -2.33581 -0.00097 0.00000 -0.09325 -0.09405 -2.42986 D72 -1.82976 0.00130 0.00000 0.04701 0.04704 -1.78272 D73 2.78807 0.00088 0.00000 0.03479 0.03504 2.82311 D74 0.00614 -0.00080 0.00000 -0.02759 -0.02754 -0.02140 D75 -2.12495 0.00342 0.00000 0.11512 0.11506 -2.00989 D76 0.97336 0.00289 0.00000 0.10841 0.10839 1.08175 D77 0.03149 0.00064 0.00000 0.04108 0.04105 0.07254 D78 3.12980 0.00011 0.00000 0.03437 0.03438 -3.11901 D79 2.41102 0.00184 0.00000 0.11875 0.11855 2.52958 D80 -0.77385 0.00131 0.00000 0.11204 0.11188 -0.66197 D81 1.72061 -0.00066 0.00000 0.01666 0.01690 1.73752 D82 -1.44933 -0.00064 0.00000 0.01620 0.01635 -1.43298 D83 -0.04029 0.00072 0.00000 0.00574 0.00562 -0.03466 D84 3.07295 0.00074 0.00000 0.00528 0.00507 3.07803 D85 -2.84433 -0.00131 0.00000 -0.05846 -0.05818 -2.90250 D86 0.26892 -0.00129 0.00000 -0.05892 -0.05873 0.21019 Item Value Threshold Converged? Maximum Force 0.021332 0.000450 NO RMS Force 0.002287 0.000300 NO Maximum Displacement 0.359125 0.001800 NO RMS Displacement 0.066979 0.001200 NO Predicted change in Energy=-1.063348D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.307094 -2.417755 0.164008 2 6 0 -1.023278 -2.711555 0.549289 3 6 0 -1.714160 -0.077312 0.137627 4 6 0 -2.695759 -1.082648 0.034927 5 1 0 -2.992286 -3.214596 -0.111276 6 1 0 -3.698779 -0.830909 -0.292383 7 1 0 -2.053465 0.947837 0.004100 8 1 0 -0.654915 -3.730237 0.447868 9 6 0 -0.603313 -0.268851 1.166213 10 1 0 0.261499 0.358500 0.922375 11 1 0 -0.996571 0.109015 2.117900 12 6 0 -0.173446 -1.753207 1.340924 13 1 0 0.887756 -1.905124 1.122532 14 1 0 -0.287061 -2.032408 2.399236 15 8 0 -1.646877 -1.728681 -3.187958 16 6 0 -0.684800 -0.307447 -1.595093 17 6 0 0.058154 -1.498841 -1.635337 18 1 0 -0.225693 0.670132 -1.490847 19 1 0 1.046537 -1.673275 -1.236197 20 6 0 -1.745181 -0.464116 -2.656031 21 8 0 -2.595681 0.317407 -2.992023 22 6 0 -0.508721 -2.382761 -2.640882 23 8 0 -0.170060 -3.461827 -3.050995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372204 0.000000 3 C 2.414526 2.754273 0.000000 4 C 1.396507 2.390628 1.408823 0.000000 5 H 1.086381 2.136911 3.396778 2.157430 0.000000 6 H 2.159434 3.376914 2.165993 1.084690 2.492768 7 H 3.378921 3.840530 1.088066 2.129873 4.268553 8 H 2.129057 1.087975 3.816033 3.368277 2.458014 9 C 2.919773 2.554167 1.525994 2.514041 4.002072 10 H 3.857510 3.348894 2.170021 3.407323 4.941919 11 H 3.452496 3.227518 2.114505 2.940421 4.471967 12 C 2.525709 1.505766 2.574946 2.918448 3.491475 13 H 3.374704 2.151973 3.328799 3.834179 4.276882 14 H 3.037313 2.103702 3.312685 3.506255 3.875369 15 O 3.485166 3.914324 3.713632 3.450290 3.672062 16 C 3.190561 3.239241 2.028513 2.702195 3.997214 17 C 3.110698 2.722638 2.881882 3.247620 3.817297 18 H 4.075024 4.029157 2.329406 3.391378 4.964711 19 H 3.709672 2.924058 3.472166 3.996169 4.466901 20 C 3.476359 3.980729 2.820479 2.920177 3.949200 21 O 4.186278 4.918125 3.275301 3.336554 4.575045 22 C 3.332084 3.248087 3.806349 3.692341 3.641284 23 O 3.999155 3.775305 4.899643 4.643550 4.082649 6 7 8 9 10 6 H 0.000000 7 H 2.441085 0.000000 8 H 4.268393 4.902780 0.000000 9 C 3.467754 2.221211 3.535516 0.000000 10 H 4.309772 2.559220 4.216959 1.095868 0.000000 11 H 3.740969 2.507748 4.200665 1.096879 1.753358 12 C 3.993281 3.552071 2.222163 1.555192 2.196286 13 H 4.918559 4.247477 2.483152 2.214177 2.357171 14 H 4.508684 4.211736 2.612619 2.174970 2.863299 15 O 3.660690 4.185487 4.267253 4.709452 4.989295 16 C 3.324926 2.450796 3.986236 2.762778 2.770670 17 C 4.045269 3.623938 3.134858 3.130350 3.167484 18 H 3.968849 2.377548 4.827638 2.843282 2.481554 19 H 4.911047 4.244830 3.156280 3.235117 3.066566 20 C 3.088350 3.027366 4.635775 3.993937 4.184310 21 O 3.134248 3.109372 5.655338 4.648027 4.846409 22 C 4.254428 4.524937 3.373047 4.355633 4.561201 23 O 5.194566 5.685592 3.542481 5.307320 5.528907 11 12 13 14 15 11 H 0.000000 12 C 2.179242 0.000000 13 H 2.932269 1.094040 0.000000 14 H 2.273377 1.100402 1.739646 0.000000 15 O 5.652624 4.762601 5.003581 5.758306 0.000000 16 C 3.749261 3.312386 3.522924 4.369022 2.341521 17 C 4.217159 2.996076 2.908461 4.084317 2.317453 18 H 3.732581 3.727496 3.834248 4.737112 3.264086 19 H 4.312866 2.852420 2.375408 3.888937 3.326698 20 C 4.866139 4.484167 4.825598 5.490116 1.375404 21 O 5.358348 5.378577 5.831255 6.317993 2.263868 22 C 5.393788 4.045186 4.042471 5.057141 1.422150 23 O 6.336521 4.712573 4.578278 5.635774 2.281127 16 17 18 19 20 16 C 0.000000 17 C 1.404643 0.000000 18 H 1.085037 2.192234 0.000000 19 H 2.234239 1.080111 2.678614 0.000000 20 C 1.508158 2.316137 2.225537 3.357333 0.000000 21 O 2.448126 3.490300 2.827505 4.506827 1.202921 22 C 2.330581 1.453886 3.274575 2.212541 2.282600 23 O 3.512082 2.430943 4.417040 2.823565 3.409292 21 22 23 21 O 0.000000 22 C 3.430686 0.000000 23 O 4.491071 1.203024 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 1.078186 -0.362840 1.606975 2 6 0 1.528572 -1.286539 0.697646 3 6 0 1.260155 1.336389 -0.098736 4 6 0 1.018673 0.984315 1.243841 5 1 0 0.700224 -0.684716 2.573289 6 1 0 0.642217 1.725678 1.940414 7 1 0 1.177412 2.392763 -0.345950 8 1 0 1.379980 -2.346233 0.894265 9 6 0 2.346136 0.572687 -0.851107 10 1 0 2.207717 0.670325 -1.933805 11 1 0 3.293221 1.074265 -0.617454 12 6 0 2.443195 -0.924718 -0.442477 13 1 0 2.287773 -1.596370 -1.291979 14 1 0 3.468513 -1.132828 -0.101454 15 8 0 -2.162661 -0.025788 0.370168 16 6 0 -0.409919 0.653662 -1.025884 17 6 0 -0.484312 -0.748707 -1.055008 18 1 0 -0.204715 1.251368 -1.907896 19 1 0 -0.031849 -1.418193 -1.771740 20 6 0 -1.549561 1.093984 -0.141648 21 8 0 -1.886269 2.210618 0.152929 22 6 0 -1.587060 -1.187127 -0.215056 23 8 0 -2.049182 -2.275166 0.008282 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2133940 0.8019549 0.6262673 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 805.0871494239 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.58D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Endo\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999744 -0.014940 0.011950 -0.012071 Ang= -2.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.677305967 A.U. after 14 cycles NFock= 14 Conv=0.69D-08 -V/T= 2.0092 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 -0.002983466 -0.004876462 0.005424673 2 6 0.010276041 -0.002767046 -0.008874882 3 6 -0.005164799 -0.004063191 0.000090065 4 6 -0.000631955 0.011218858 0.005623659 5 1 0.000986689 -0.000248549 -0.003307897 6 1 0.000435762 0.000015938 -0.004413554 7 1 0.000761067 0.000376271 -0.000213796 8 1 -0.000690082 -0.000303646 0.002122781 9 6 0.000103718 0.000867097 -0.002420618 10 1 -0.000293906 0.000516767 -0.000442789 11 1 0.000543264 0.000252056 -0.000114381 12 6 -0.002648941 0.000185446 0.002677024 13 1 -0.000192231 0.000405950 -0.001044308 14 1 0.000304413 -0.000385052 0.000128721 15 8 -0.000931348 -0.000748683 0.001375100 16 6 0.005406189 -0.006736204 -0.005134460 17 6 -0.002001806 0.004296435 0.003259999 18 1 -0.000974163 0.001073716 0.002329363 19 1 -0.000006848 -0.000370983 0.000687728 20 6 -0.002657700 0.002320123 0.003559813 21 8 0.001447696 0.000980031 -0.001694840 22 6 -0.001401443 -0.002076418 0.000403728 23 8 0.000313848 0.000067545 -0.000021129 ------------------------------------------------------------------- Cartesian Forces: Max 0.011218858 RMS 0.003183088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007679857 RMS 0.001234003 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 --- -0.03096 0.00130 0.00257 0.00395 0.00766 Eigenvalues --- 0.01180 0.01218 0.01398 0.01846 0.01952 Eigenvalues --- 0.02306 0.02340 0.02579 0.02976 0.03055 Eigenvalues --- 0.03189 0.03290 0.03523 0.03826 0.03916 Eigenvalues --- 0.04073 0.04081 0.04306 0.04500 0.04682 Eigenvalues --- 0.04919 0.05556 0.06028 0.06488 0.06847 Eigenvalues --- 0.07168 0.07622 0.09167 0.09964 0.10172 Eigenvalues --- 0.11352 0.14861 0.15598 0.18302 0.20075 Eigenvalues --- 0.21271 0.21708 0.22004 0.22941 0.23794 Eigenvalues --- 0.25310 0.26339 0.27069 0.28032 0.28537 Eigenvalues --- 0.28850 0.28968 0.29056 0.29274 0.29355 Eigenvalues --- 0.29469 0.29606 0.29781 0.29840 0.30206 Eigenvalues --- 0.33871 0.75222 0.76144 Eigenvectors required to have negative eigenvalues: R6 R10 D32 D5 R2 1 0.59324 0.56452 0.15124 -0.14843 0.13277 D71 D67 D79 D2 A33 1 -0.12060 0.11742 0.11672 -0.10867 -0.10573 RFO step: Lambda0=2.446906605D-06 Lambda=-7.31059165D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.653 Iteration 1 RMS(Cart)= 0.05268580 RMS(Int)= 0.00312754 Iteration 2 RMS(Cart)= 0.00484313 RMS(Int)= 0.00046059 Iteration 3 RMS(Cart)= 0.00000605 RMS(Int)= 0.00046057 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59309 0.00394 0.00000 0.03452 0.03421 2.62730 R2 2.63902 0.00768 0.00000 0.00502 0.00471 2.64372 R3 2.05296 0.00040 0.00000 -0.00143 -0.00143 2.05153 R4 2.05598 -0.00015 0.00000 -0.00192 -0.00192 2.05406 R5 2.84548 0.00003 0.00000 0.00624 0.00623 2.85172 R6 5.14504 -0.00440 0.00000 -0.23656 -0.23656 4.90848 R7 2.66229 -0.00431 0.00000 -0.03688 -0.03688 2.62541 R8 2.05615 0.00014 0.00000 0.00045 0.00045 2.05660 R9 2.88371 -0.00104 0.00000 -0.01239 -0.01229 2.87142 R10 3.83333 0.00003 0.00000 0.10128 0.10139 3.93472 R11 2.04977 0.00093 0.00000 0.00230 0.00230 2.05206 R12 2.07089 0.00016 0.00000 -0.00010 -0.00010 2.07079 R13 2.07280 -0.00020 0.00000 0.00040 0.00040 2.07320 R14 2.93889 0.00165 0.00000 0.00125 0.00137 2.94025 R15 2.06744 -0.00004 0.00000 0.00141 0.00141 2.06885 R16 2.07946 0.00019 0.00000 -0.00148 -0.00148 2.07798 R17 2.59914 0.00086 0.00000 0.01566 0.01606 2.61519 R18 2.68747 0.00075 0.00000 -0.00652 -0.00634 2.68114 R19 2.65439 -0.00371 0.00000 -0.03015 -0.03030 2.62409 R20 2.05042 0.00078 0.00000 -0.00128 -0.00128 2.04915 R21 2.85001 -0.00123 0.00000 -0.01949 -0.01936 2.83064 R22 2.04111 0.00031 0.00000 0.00103 0.00103 2.04214 R23 2.74745 0.00101 0.00000 0.01528 0.01495 2.76240 R24 2.27319 0.00009 0.00000 -0.00137 -0.00137 2.27183 R25 2.27339 0.00003 0.00000 -0.00120 -0.00120 2.27219 A1 2.08407 -0.00041 0.00000 0.01076 0.01080 2.09487 A2 2.09924 -0.00012 0.00000 -0.01904 -0.02006 2.07918 A3 2.09703 0.00038 0.00000 0.00332 0.00211 2.09914 A4 2.08411 0.00070 0.00000 0.00223 0.00148 2.08559 A5 2.14049 -0.00169 0.00000 -0.02838 -0.02869 2.11180 A6 1.62177 -0.00055 0.00000 0.00703 0.00767 1.62945 A7 2.04186 0.00093 0.00000 0.01610 0.01555 2.05742 A8 1.78009 0.00088 0.00000 0.01658 0.01648 1.79657 A9 1.48488 -0.00020 0.00000 0.02497 0.02484 1.50972 A10 2.03321 -0.00038 0.00000 0.02472 0.02391 2.05712 A11 2.05643 0.00130 0.00000 0.02736 0.02673 2.08316 A12 1.78272 0.00006 0.00000 -0.02461 -0.02396 1.75876 A13 2.01306 -0.00034 0.00000 -0.01206 -0.01298 2.00007 A14 1.73180 0.00055 0.00000 -0.00197 -0.00189 1.72991 A15 1.76412 -0.00158 0.00000 -0.03828 -0.03853 1.72559 A16 2.07324 -0.00073 0.00000 -0.00751 -0.00740 2.06585 A17 2.10265 0.00044 0.00000 0.00125 -0.00003 2.10262 A18 2.09517 -0.00003 0.00000 -0.00400 -0.00514 2.09004 A19 1.93118 -0.00039 0.00000 -0.00237 -0.00239 1.92879 A20 1.85521 -0.00047 0.00000 0.00243 0.00250 1.85771 A21 1.97875 0.00088 0.00000 -0.00106 -0.00113 1.97762 A22 1.85331 -0.00001 0.00000 -0.00359 -0.00360 1.84971 A23 1.93185 -0.00043 0.00000 0.00346 0.00357 1.93542 A24 1.90755 0.00038 0.00000 0.00094 0.00086 1.90842 A25 1.97404 0.00051 0.00000 0.00638 0.00608 1.98012 A26 1.93277 -0.00094 0.00000 -0.01018 -0.01009 1.92268 A27 1.86071 0.00048 0.00000 0.00877 0.00870 1.86941 A28 1.95867 -0.00054 0.00000 -0.01305 -0.01295 1.94572 A29 1.89829 0.00031 0.00000 0.00716 0.00707 1.90536 A30 1.83061 0.00024 0.00000 0.00232 0.00236 1.83297 A31 1.90846 0.00003 0.00000 -0.00230 -0.00257 1.90589 A32 1.97045 0.00068 0.00000 -0.03123 -0.03096 1.93949 A33 1.60123 0.00011 0.00000 -0.01844 -0.01795 1.58328 A34 1.82956 -0.00259 0.00000 -0.02275 -0.02232 1.80724 A35 2.14496 -0.00059 0.00000 0.03252 0.03162 2.17658 A36 1.83757 0.00199 0.00000 0.01801 0.01693 1.85450 A37 2.04730 -0.00035 0.00000 0.00092 -0.00019 2.04712 A38 1.71602 0.00175 0.00000 0.05707 0.05691 1.77293 A39 1.56582 -0.00062 0.00000 -0.01345 -0.01403 1.55178 A40 1.70044 -0.00189 0.00000 -0.06091 -0.06055 1.63989 A41 2.22736 -0.00030 0.00000 0.00828 0.00787 2.23523 A42 1.90631 -0.00010 0.00000 -0.00567 -0.00470 1.90161 A43 2.11086 0.00061 0.00000 0.00156 0.00089 2.11174 A44 1.89370 -0.00117 0.00000 -0.01085 -0.01104 1.88265 A45 2.14105 0.00061 0.00000 0.00017 0.00025 2.14130 A46 2.24735 0.00059 0.00000 0.01103 0.01112 2.25847 A47 1.87389 -0.00079 0.00000 -0.00400 -0.00490 1.86899 A48 2.10213 0.00066 0.00000 0.00753 0.00798 2.11011 A49 2.30681 0.00013 0.00000 -0.00348 -0.00303 2.30379 D1 -2.91591 0.00001 0.00000 -0.03631 -0.03587 -2.95178 D2 0.42714 0.00025 0.00000 0.02167 0.02172 0.44886 D3 -1.07424 0.00085 0.00000 -0.01228 -0.01163 -1.08587 D4 0.14472 -0.00204 0.00000 -0.10637 -0.10592 0.03879 D5 -2.79541 -0.00180 0.00000 -0.04840 -0.04833 -2.84375 D6 1.98639 -0.00120 0.00000 -0.08234 -0.08169 1.90471 D7 0.13986 -0.00044 0.00000 -0.02429 -0.02440 0.11546 D8 3.11486 -0.00263 0.00000 -0.09463 -0.09525 3.01961 D9 -2.92087 0.00163 0.00000 0.04674 0.04750 -2.87337 D10 0.05413 -0.00056 0.00000 -0.02360 -0.02335 0.03078 D11 -0.42334 -0.00051 0.00000 -0.03169 -0.03146 -0.45480 D12 -2.63918 0.00058 0.00000 -0.01084 -0.01071 -2.64989 D13 1.66210 0.00050 0.00000 -0.01335 -0.01319 1.64890 D14 2.91514 -0.00026 0.00000 0.02632 0.02665 2.94179 D15 0.69930 0.00083 0.00000 0.04717 0.04740 0.74670 D16 -1.28261 0.00074 0.00000 0.04466 0.04492 -1.23769 D17 1.15302 -0.00115 0.00000 -0.00500 -0.00525 1.14777 D18 -1.06282 -0.00006 0.00000 0.01584 0.01550 -1.04732 D19 -3.04473 -0.00015 0.00000 0.01334 0.01301 -3.03171 D20 0.81774 -0.00042 0.00000 -0.00211 -0.00209 0.81566 D21 3.05241 -0.00066 0.00000 0.01003 0.01000 3.06241 D22 -1.11558 -0.00027 0.00000 0.00514 0.00656 -1.10902 D23 2.92781 0.00031 0.00000 0.00525 0.00495 2.93276 D24 -1.12070 0.00008 0.00000 0.01739 0.01703 -1.10367 D25 0.99448 0.00047 0.00000 0.01251 0.01360 1.00808 D26 -1.32074 0.00124 0.00000 0.02673 0.02663 -1.29411 D27 0.91393 0.00101 0.00000 0.03887 0.03871 0.95264 D28 3.02912 0.00139 0.00000 0.03398 0.03528 3.06440 D29 3.11322 -0.00070 0.00000 -0.03452 -0.03555 3.07767 D30 0.13749 0.00144 0.00000 0.03500 0.03427 0.17176 D31 -0.66550 0.00009 0.00000 0.02335 0.02353 -0.64197 D32 2.64196 0.00222 0.00000 0.09286 0.09335 2.73530 D33 1.24771 -0.00124 0.00000 -0.02707 -0.02775 1.21996 D34 -1.72802 0.00090 0.00000 0.04245 0.04207 -1.68594 D35 2.79211 0.00018 0.00000 -0.03017 -0.03029 2.76182 D36 -1.48623 -0.00029 0.00000 -0.03424 -0.03435 -1.52058 D37 0.60976 0.00038 0.00000 -0.03209 -0.03228 0.57749 D38 -0.97941 0.00093 0.00000 0.03997 0.03958 -0.93984 D39 1.02543 0.00047 0.00000 0.03590 0.03552 1.06094 D40 3.12143 0.00114 0.00000 0.03806 0.03759 -3.12417 D41 0.86836 0.00059 0.00000 0.01264 0.01300 0.88135 D42 2.87320 0.00013 0.00000 0.00857 0.00894 2.88214 D43 -1.31399 0.00080 0.00000 0.01073 0.01101 -1.30298 D44 -1.20675 -0.00081 0.00000 0.02149 0.02058 -1.18616 D45 2.85873 -0.00044 0.00000 0.00566 0.00474 2.86347 D46 0.78413 0.00036 0.00000 0.01469 0.01394 0.79807 D47 2.98522 -0.00062 0.00000 0.00337 0.00306 2.98828 D48 0.76751 -0.00024 0.00000 -0.01245 -0.01278 0.75473 D49 -1.30708 0.00056 0.00000 -0.00342 -0.00358 -1.31067 D50 0.92104 0.00003 0.00000 0.02785 0.02781 0.94884 D51 -1.29668 0.00040 0.00000 0.01203 0.01196 -1.28471 D52 2.91192 0.00120 0.00000 0.02106 0.02116 2.93308 D53 -0.08850 0.00112 0.00000 0.04785 0.04776 -0.04074 D54 2.11360 -0.00019 0.00000 0.02843 0.02843 2.14202 D55 -2.15220 0.00000 0.00000 0.02820 0.02819 -2.12400 D56 -2.27048 0.00130 0.00000 0.04907 0.04898 -2.22150 D57 -0.06838 0.00000 0.00000 0.02965 0.02965 -0.03874 D58 1.94901 0.00018 0.00000 0.02943 0.02941 1.97842 D59 1.97747 0.00134 0.00000 0.05087 0.05077 2.02824 D60 -2.10362 0.00003 0.00000 0.03145 0.03144 -2.07218 D61 -0.08623 0.00021 0.00000 0.03123 0.03121 -0.05502 D62 -0.09598 -0.00048 0.00000 -0.04888 -0.04866 -0.14465 D63 3.09188 -0.00096 0.00000 -0.05663 -0.05659 3.03529 D64 0.08230 0.00040 0.00000 0.02914 0.02925 0.11155 D65 -3.03445 0.00045 0.00000 0.02756 0.02743 -3.00702 D66 0.20331 -0.00040 0.00000 -0.01882 -0.01887 0.18444 D67 -1.47405 -0.00091 0.00000 -0.04859 -0.04859 -1.52264 D68 1.96463 -0.00180 0.00000 -0.06401 -0.06398 1.90065 D69 2.09200 -0.00009 0.00000 -0.04812 -0.04891 2.04309 D70 0.41465 -0.00060 0.00000 -0.07789 -0.07864 0.33601 D71 -2.42986 -0.00149 0.00000 -0.09331 -0.09403 -2.52389 D72 -1.78272 0.00119 0.00000 0.01288 0.01280 -1.76992 D73 2.82311 0.00068 0.00000 -0.01688 -0.01693 2.80618 D74 -0.02140 -0.00021 0.00000 -0.03231 -0.03232 -0.05372 D75 -2.00989 -0.00003 0.00000 0.08811 0.08811 -1.92178 D76 1.08175 0.00048 0.00000 0.09604 0.09630 1.17805 D77 0.07254 0.00045 0.00000 0.05045 0.05042 0.12296 D78 -3.11901 0.00096 0.00000 0.05839 0.05861 -3.06040 D79 2.52958 0.00144 0.00000 0.12253 0.12181 2.65139 D80 -0.66197 0.00196 0.00000 0.13046 0.13001 -0.53196 D81 1.73752 0.00101 0.00000 0.04080 0.04070 1.77821 D82 -1.43298 0.00097 0.00000 0.04286 0.04301 -1.38997 D83 -0.03466 -0.00013 0.00000 0.00370 0.00327 -0.03139 D84 3.07803 -0.00017 0.00000 0.00576 0.00559 3.08361 D85 -2.90250 -0.00077 0.00000 -0.01197 -0.01233 -2.91483 D86 0.21019 -0.00082 0.00000 -0.00991 -0.01002 0.20017 Item Value Threshold Converged? Maximum Force 0.007680 0.000450 NO RMS Force 0.001234 0.000300 NO Maximum Displacement 0.257731 0.001800 NO RMS Displacement 0.055990 0.001200 NO Predicted change in Energy=-4.173853D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.276902 -2.413252 0.116089 2 6 0 -0.967049 -2.704796 0.479737 3 6 0 -1.750299 -0.077938 0.171930 4 6 0 -2.699077 -1.082443 0.027144 5 1 0 -2.919712 -3.215759 -0.232272 6 1 0 -3.683136 -0.841875 -0.363938 7 1 0 -2.076086 0.952163 0.040932 8 1 0 -0.596391 -3.721303 0.375759 9 6 0 -0.617508 -0.261177 1.167952 10 1 0 0.228282 0.386421 0.910920 11 1 0 -0.991900 0.100062 2.133844 12 6 0 -0.159120 -1.740882 1.313641 13 1 0 0.907380 -1.853716 1.093638 14 1 0 -0.268019 -2.050967 2.362997 15 8 0 -1.710233 -1.752111 -3.094686 16 6 0 -0.667563 -0.308311 -1.591596 17 6 0 0.037230 -1.504764 -1.593457 18 1 0 -0.220944 0.671178 -1.461323 19 1 0 1.025311 -1.696689 -1.200172 20 6 0 -1.728964 -0.445295 -2.639643 21 8 0 -2.520594 0.368553 -3.034932 22 6 0 -0.583044 -2.419737 -2.549982 23 8 0 -0.284853 -3.526023 -2.914609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390307 0.000000 3 C 2.394602 2.758371 0.000000 4 C 1.398997 2.415945 1.389307 0.000000 5 H 1.085623 2.140312 3.372955 2.160327 0.000000 6 H 2.162670 3.399910 2.146302 1.085905 2.497093 7 H 3.372238 3.846539 1.088304 2.127893 4.261211 8 H 2.145354 1.086961 3.827161 3.392109 2.454200 9 C 2.914006 2.562634 1.519491 2.511743 3.998791 10 H 3.840035 3.342208 2.162526 3.392352 4.918583 11 H 3.469770 3.256365 2.110914 2.958201 4.506621 12 C 2.524126 1.509064 2.569190 2.922327 3.490842 13 H 3.377623 2.148184 3.326589 3.839115 4.273153 14 H 3.035697 2.112535 3.300117 3.507747 3.888912 15 O 3.326755 3.773120 3.670864 3.342468 3.434897 16 C 3.152291 3.181706 2.082166 2.710470 3.920866 17 C 3.017136 2.597458 2.889236 3.208127 3.677477 18 H 4.028511 3.965045 2.359580 3.381104 4.888987 19 H 3.626379 2.794258 3.493857 3.969216 4.336775 20 C 3.430328 3.926371 2.835551 2.908407 3.858599 21 O 4.210315 4.920556 3.328163 3.393163 4.567438 22 C 3.158660 3.067232 3.775620 3.592704 3.386067 23 O 3.793633 3.558285 4.854230 4.522551 3.772755 6 7 8 9 10 6 H 0.000000 7 H 2.442356 0.000000 8 H 4.285586 4.913542 0.000000 9 C 3.475913 2.206766 3.549717 0.000000 10 H 4.293386 2.527263 4.223728 1.095814 0.000000 11 H 3.790634 2.506355 4.224940 1.097092 1.751111 12 C 4.005143 3.542180 2.234479 1.555915 2.199473 13 H 4.921502 4.228737 2.502910 2.206125 2.347930 14 H 4.534434 4.204745 2.616671 2.180281 2.880226 15 O 3.489679 4.156807 4.142747 4.646183 4.937210 16 C 3.299320 2.497575 3.940059 2.760405 2.747323 17 C 3.973948 3.629575 3.031886 3.098478 3.144039 18 H 3.934508 2.403596 4.775952 2.817735 2.431137 19 H 4.857929 4.263264 3.035217 3.219870 3.071044 20 C 3.025706 3.042838 4.594300 3.970770 4.138727 21 O 3.154496 3.162139 5.662357 4.656450 4.808990 22 C 4.108406 4.506852 3.202220 4.299256 4.528864 23 O 5.025823 5.656667 3.310848 5.238052 5.495926 11 12 13 14 15 11 H 0.000000 12 C 2.180672 0.000000 13 H 2.916598 1.094786 0.000000 14 H 2.281104 1.099618 1.741191 0.000000 15 O 5.593217 4.673267 4.940069 5.652929 0.000000 16 C 3.761764 3.278899 3.475515 4.339964 2.330450 17 C 4.186567 2.923273 2.845946 4.005626 2.317002 18 H 3.720990 3.677265 3.765107 4.694434 3.279968 19 H 4.291051 2.779224 2.302201 3.807150 3.327981 20 C 4.860746 4.446505 4.782399 5.453342 1.383901 21 O 5.396780 5.379253 5.808147 6.329755 2.271007 22 C 5.334301 3.945648 3.977148 4.936861 1.418796 23 O 6.255820 4.591366 4.503784 5.479891 2.282739 16 17 18 19 20 16 C 0.000000 17 C 1.388609 0.000000 18 H 1.084361 2.195184 0.000000 19 H 2.224102 1.080654 2.688521 0.000000 20 C 1.497911 2.310069 2.215643 3.350238 0.000000 21 O 2.444399 3.482762 2.802895 4.494998 1.202198 22 C 2.320294 1.461799 3.296975 2.220719 2.284642 23 O 3.500071 2.436118 4.442141 2.828832 3.413494 21 22 23 21 O 0.000000 22 C 3.429844 0.000000 23 O 4.492297 1.202390 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 0.986391 -0.431250 1.570062 2 6 0 1.462084 -1.308073 0.601634 3 6 0 1.246788 1.381139 0.026832 4 6 0 0.941235 0.942462 1.309163 5 1 0 0.523043 -0.833746 2.465542 6 1 0 0.468235 1.621290 2.012479 7 1 0 1.150241 2.444556 -0.183472 8 1 0 1.330833 -2.378433 0.737967 9 6 0 2.339179 0.677339 -0.760695 10 1 0 2.212238 0.853247 -1.834823 11 1 0 3.283208 1.163295 -0.484533 12 6 0 2.434713 -0.845319 -0.455308 13 1 0 2.317786 -1.444575 -1.364030 14 1 0 3.445191 -1.077396 -0.088930 15 8 0 -2.100248 -0.084793 0.378454 16 6 0 -0.408312 0.684790 -1.027282 17 6 0 -0.415770 -0.702486 -1.087659 18 1 0 -0.170001 1.337763 -1.859552 19 1 0 0.062977 -1.340305 -1.816906 20 6 0 -1.565807 1.072927 -0.159356 21 8 0 -1.986226 2.167120 0.107607 22 6 0 -1.487813 -1.209203 -0.232780 23 8 0 -1.891010 -2.322284 -0.022487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2146907 0.8321946 0.6405940 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.1924322218 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.95D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Endo\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999715 -0.017150 0.009609 -0.013550 Ang= -2.74 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.680291364 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0092 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 0.010432329 -0.012068149 0.006221044 2 6 -0.009018199 0.008195591 -0.007091334 3 6 0.000620580 0.006881142 0.004152505 4 6 -0.004956238 0.001778318 0.001296724 5 1 -0.000880943 0.000072235 -0.001412971 6 1 0.000102916 -0.000872270 -0.001489522 7 1 -0.000350181 -0.000118084 -0.001427840 8 1 0.000370862 0.000270045 0.000244758 9 6 0.000095298 -0.001203156 -0.000410495 10 1 -0.000207875 0.000125014 -0.000211142 11 1 0.000379892 0.000101616 0.000092304 12 6 0.000844223 -0.001886648 0.002115578 13 1 -0.000014930 0.000197810 0.000396723 14 1 -0.000202702 -0.000168409 0.000220093 15 8 -0.000376030 0.000257632 0.000394142 16 6 0.004060238 0.003451612 -0.007189032 17 6 0.001758553 -0.004349361 0.000850177 18 1 0.000000894 0.000037866 0.002423926 19 1 -0.000321856 0.000021297 -0.000141520 20 6 -0.002521888 -0.001223851 0.002538095 21 8 0.001057433 0.000178727 -0.001191743 22 6 -0.000701977 -0.000037789 -0.000480374 23 8 -0.000170396 0.000358811 0.000099902 ------------------------------------------------------------------- Cartesian Forces: Max 0.012068149 RMS 0.003258106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009159422 RMS 0.001195470 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 --- -0.03127 -0.00167 0.00234 0.00362 0.00766 Eigenvalues --- 0.01174 0.01225 0.01489 0.01897 0.01972 Eigenvalues --- 0.02028 0.02312 0.02565 0.03017 0.03134 Eigenvalues --- 0.03187 0.03345 0.03554 0.03832 0.03898 Eigenvalues --- 0.04069 0.04096 0.04279 0.04441 0.04677 Eigenvalues --- 0.04702 0.05702 0.06059 0.06527 0.06845 Eigenvalues --- 0.07196 0.07678 0.09170 0.09966 0.10264 Eigenvalues --- 0.11360 0.14853 0.15576 0.18399 0.20060 Eigenvalues --- 0.21408 0.21692 0.22079 0.23436 0.23866 Eigenvalues --- 0.25283 0.26338 0.27111 0.28041 0.28537 Eigenvalues --- 0.28851 0.28975 0.29058 0.29274 0.29359 Eigenvalues --- 0.29464 0.29607 0.29779 0.29839 0.30198 Eigenvalues --- 0.33874 0.75220 0.76143 Eigenvectors required to have negative eigenvalues: R10 R6 D32 D5 D79 1 0.59331 0.52653 0.17304 -0.15225 0.14810 D71 D80 R2 D6 D34 1 -0.14756 0.13741 0.13405 -0.11565 0.11282 RFO step: Lambda0=3.375688539D-04 Lambda=-6.95429670D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.456 Iteration 1 RMS(Cart)= 0.04513862 RMS(Int)= 0.00347246 Iteration 2 RMS(Cart)= 0.00578528 RMS(Int)= 0.00041554 Iteration 3 RMS(Cart)= 0.00000784 RMS(Int)= 0.00041550 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62730 -0.00916 0.00000 -0.03973 -0.03964 2.58766 R2 2.64372 0.00595 0.00000 0.01102 0.01059 2.65431 R3 2.05153 0.00092 0.00000 0.00011 0.00011 2.05164 R4 2.05406 -0.00015 0.00000 0.00311 0.00311 2.05717 R5 2.85172 0.00097 0.00000 0.00363 0.00412 2.85584 R6 4.90848 -0.00027 0.00000 -0.24460 -0.24445 4.66403 R7 2.62541 0.00484 0.00000 0.02506 0.02452 2.64993 R8 2.05660 0.00016 0.00000 -0.00168 -0.00168 2.05492 R9 2.87142 0.00044 0.00000 -0.00124 -0.00125 2.87017 R10 3.93472 0.00345 0.00000 0.09612 0.09586 4.03058 R11 2.05206 0.00025 0.00000 -0.00116 -0.00116 2.05090 R12 2.07079 -0.00004 0.00000 0.00010 0.00010 2.07088 R13 2.07320 -0.00002 0.00000 0.00007 0.00007 2.07327 R14 2.94025 0.00094 0.00000 -0.00309 -0.00248 2.93778 R15 2.06885 -0.00011 0.00000 -0.00069 -0.00069 2.06816 R16 2.07798 0.00028 0.00000 -0.00081 -0.00081 2.07717 R17 2.61519 -0.00013 0.00000 0.00296 0.00304 2.61823 R18 2.68114 0.00028 0.00000 -0.01520 -0.01547 2.66567 R19 2.62409 0.00206 0.00000 0.02060 0.02054 2.64463 R20 2.04915 0.00033 0.00000 -0.00414 -0.00414 2.04501 R21 2.83064 0.00011 0.00000 -0.00829 -0.00797 2.82267 R22 2.04214 -0.00035 0.00000 -0.00105 -0.00105 2.04109 R23 2.76240 0.00030 0.00000 0.01090 0.01065 2.77305 R24 2.27183 -0.00018 0.00000 -0.00064 -0.00064 2.27118 R25 2.27219 -0.00041 0.00000 -0.00144 -0.00144 2.27075 A1 2.09487 0.00018 0.00000 -0.02187 -0.02120 2.07367 A2 2.07918 0.00079 0.00000 0.03498 0.03450 2.11368 A3 2.09914 -0.00106 0.00000 -0.01573 -0.01607 2.08306 A4 2.08559 -0.00150 0.00000 -0.00740 -0.00775 2.07784 A5 2.11180 0.00193 0.00000 0.02222 0.02030 2.13210 A6 1.62945 0.00192 0.00000 0.04086 0.04037 1.66982 A7 2.05742 -0.00069 0.00000 -0.02979 -0.02951 2.02791 A8 1.79657 -0.00100 0.00000 -0.02678 -0.02634 1.77023 A9 1.50972 0.00037 0.00000 0.04662 0.04581 1.55553 A10 2.05712 0.00071 0.00000 0.00607 0.00573 2.06285 A11 2.08316 -0.00150 0.00000 -0.00038 -0.00080 2.08236 A12 1.75876 -0.00042 0.00000 -0.01280 -0.01256 1.74619 A13 2.00007 0.00106 0.00000 0.01232 0.01257 2.01264 A14 1.72991 -0.00022 0.00000 0.00121 0.00141 1.73131 A15 1.72559 0.00019 0.00000 -0.02033 -0.02091 1.70468 A16 2.06585 -0.00117 0.00000 -0.00026 -0.00022 2.06563 A17 2.10262 -0.00035 0.00000 -0.00775 -0.00787 2.09475 A18 2.09004 0.00134 0.00000 0.00391 0.00382 2.09386 A19 1.92879 -0.00028 0.00000 -0.00121 -0.00141 1.92737 A20 1.85771 0.00020 0.00000 0.00264 0.00293 1.86064 A21 1.97762 0.00010 0.00000 -0.00226 -0.00243 1.97519 A22 1.84971 -0.00006 0.00000 -0.00250 -0.00252 1.84719 A23 1.93542 0.00003 0.00000 -0.00277 -0.00257 1.93285 A24 1.90842 0.00000 0.00000 0.00648 0.00637 1.91479 A25 1.98012 -0.00012 0.00000 -0.01529 -0.01490 1.96522 A26 1.92268 0.00031 0.00000 0.00492 0.00500 1.92768 A27 1.86941 -0.00011 0.00000 0.00379 0.00343 1.87284 A28 1.94572 -0.00043 0.00000 0.00064 0.00035 1.94607 A29 1.90536 0.00042 0.00000 0.00514 0.00519 1.91055 A30 1.83297 -0.00006 0.00000 0.00237 0.00241 1.83538 A31 1.90589 0.00052 0.00000 -0.00036 -0.00060 1.90529 A32 1.93949 -0.00068 0.00000 -0.03912 -0.03998 1.89950 A33 1.58328 -0.00013 0.00000 0.00671 0.00775 1.59103 A34 1.80724 -0.00030 0.00000 -0.03332 -0.03412 1.77312 A35 2.17658 0.00030 0.00000 0.02325 0.02240 2.19897 A36 1.85450 -0.00020 0.00000 -0.00732 -0.00830 1.84621 A37 2.04712 0.00068 0.00000 0.02788 0.02738 2.07450 A38 1.77293 0.00033 0.00000 0.04353 0.04354 1.81647 A39 1.55178 0.00018 0.00000 0.00311 0.00314 1.55492 A40 1.63989 -0.00050 0.00000 -0.03168 -0.03149 1.60840 A41 2.23523 -0.00039 0.00000 -0.00615 -0.00701 2.22821 A42 1.90161 -0.00026 0.00000 -0.00457 -0.00376 1.89786 A43 2.11174 0.00065 0.00000 0.00580 0.00567 2.11741 A44 1.88265 0.00009 0.00000 0.00651 0.00686 1.88952 A45 2.14130 -0.00028 0.00000 -0.00718 -0.00741 2.13389 A46 2.25847 0.00022 0.00000 0.00123 0.00100 2.25947 A47 1.86899 -0.00011 0.00000 0.00154 0.00108 1.87008 A48 2.11011 -0.00003 0.00000 0.00433 0.00454 2.11466 A49 2.30379 0.00014 0.00000 -0.00567 -0.00546 2.29833 D1 -2.95178 -0.00009 0.00000 -0.01582 -0.01613 -2.96791 D2 0.44886 0.00121 0.00000 0.05565 0.05602 0.50488 D3 -1.08587 -0.00044 0.00000 -0.02406 -0.02440 -1.11027 D4 0.03879 -0.00083 0.00000 -0.03689 -0.03732 0.00147 D5 -2.84375 0.00047 0.00000 0.03459 0.03483 -2.80892 D6 1.90471 -0.00118 0.00000 -0.04513 -0.04559 1.85911 D7 0.11546 -0.00011 0.00000 -0.02291 -0.02279 0.09267 D8 3.01961 -0.00081 0.00000 -0.04173 -0.04153 2.97808 D9 -2.87337 0.00047 0.00000 -0.00601 -0.00642 -2.87979 D10 0.03078 -0.00023 0.00000 -0.02484 -0.02515 0.00562 D11 -0.45480 -0.00181 0.00000 -0.06202 -0.06247 -0.51728 D12 -2.64989 -0.00140 0.00000 -0.05510 -0.05557 -2.70545 D13 1.64890 -0.00143 0.00000 -0.06237 -0.06278 1.58612 D14 2.94179 -0.00040 0.00000 0.00527 0.00487 2.94666 D15 0.74670 0.00001 0.00000 0.01219 0.01178 0.75848 D16 -1.23769 -0.00002 0.00000 0.00492 0.00456 -1.23313 D17 1.14777 0.00058 0.00000 0.01268 0.01315 1.16092 D18 -1.04732 0.00099 0.00000 0.01959 0.02006 -1.02726 D19 -3.03171 0.00096 0.00000 0.01232 0.01284 -3.01887 D20 0.81566 0.00169 0.00000 0.05141 0.05245 0.86811 D21 3.06241 0.00138 0.00000 0.05194 0.05303 3.11544 D22 -1.10902 0.00203 0.00000 0.05735 0.05849 -1.05053 D23 2.93276 0.00050 0.00000 0.05052 0.05058 2.98334 D24 -1.10367 0.00018 0.00000 0.05105 0.05115 -1.05252 D25 1.00808 0.00084 0.00000 0.05646 0.05662 1.06470 D26 -1.29411 -0.00018 0.00000 0.02913 0.02875 -1.26536 D27 0.95264 -0.00050 0.00000 0.02965 0.02932 0.98196 D28 3.06440 0.00016 0.00000 0.03507 0.03478 3.09918 D29 3.07767 -0.00074 0.00000 -0.03283 -0.03293 3.04474 D30 0.17176 0.00019 0.00000 -0.01251 -0.01257 0.15919 D31 -0.64197 0.00011 0.00000 0.00424 0.00440 -0.63758 D32 2.73530 0.00104 0.00000 0.02456 0.02475 2.76006 D33 1.21996 -0.00048 0.00000 -0.02863 -0.02894 1.19102 D34 -1.68594 0.00045 0.00000 -0.00832 -0.00858 -1.69453 D35 2.76182 -0.00046 0.00000 -0.01839 -0.01857 2.74326 D36 -1.52058 -0.00055 0.00000 -0.02049 -0.02064 -1.54122 D37 0.57749 -0.00036 0.00000 -0.01203 -0.01221 0.56528 D38 -0.93984 0.00029 0.00000 0.01571 0.01572 -0.92412 D39 1.06094 0.00019 0.00000 0.01361 0.01365 1.07459 D40 -3.12417 0.00039 0.00000 0.02207 0.02208 -3.10210 D41 0.88135 0.00044 0.00000 0.01009 0.00987 0.89123 D42 2.88214 0.00034 0.00000 0.00799 0.00780 2.88994 D43 -1.30298 0.00053 0.00000 0.01645 0.01623 -1.28675 D44 -1.18616 0.00136 0.00000 0.05737 0.05626 -1.12990 D45 2.86347 0.00131 0.00000 0.04043 0.04011 2.90358 D46 0.79807 0.00068 0.00000 0.01440 0.01460 0.81267 D47 2.98828 0.00081 0.00000 0.05439 0.05349 3.04178 D48 0.75473 0.00076 0.00000 0.03745 0.03734 0.79207 D49 -1.31067 0.00013 0.00000 0.01142 0.01183 -1.29883 D50 0.94884 -0.00030 0.00000 0.04647 0.04539 0.99423 D51 -1.28471 -0.00035 0.00000 0.02954 0.02924 -1.25548 D52 2.93308 -0.00098 0.00000 0.00350 0.00373 2.93680 D53 -0.04074 -0.00009 0.00000 0.02801 0.02753 -0.01321 D54 2.14202 -0.00011 0.00000 0.02313 0.02291 2.16493 D55 -2.12400 -0.00017 0.00000 0.02949 0.02920 -2.09480 D56 -2.22150 0.00018 0.00000 0.03356 0.03329 -2.18822 D57 -0.03874 0.00016 0.00000 0.02868 0.02866 -0.01007 D58 1.97842 0.00010 0.00000 0.03503 0.03496 2.01338 D59 2.02824 0.00023 0.00000 0.03432 0.03404 2.06228 D60 -2.07218 0.00021 0.00000 0.02944 0.02941 -2.04277 D61 -0.05502 0.00015 0.00000 0.03580 0.03571 -0.01931 D62 -0.14465 0.00025 0.00000 -0.02927 -0.02945 -0.17410 D63 3.03529 -0.00038 0.00000 -0.04343 -0.04352 2.99177 D64 0.11155 0.00006 0.00000 0.02966 0.02964 0.14118 D65 -3.00702 -0.00018 0.00000 0.02168 0.02168 -2.98534 D66 0.18444 0.00028 0.00000 -0.03949 -0.03931 0.14514 D67 -1.52264 -0.00011 0.00000 -0.07726 -0.07678 -1.59942 D68 1.90065 -0.00021 0.00000 -0.05872 -0.05838 1.84226 D69 2.04309 -0.00029 0.00000 -0.04895 -0.04945 1.99364 D70 0.33601 -0.00067 0.00000 -0.08673 -0.08692 0.24909 D71 -2.52389 -0.00078 0.00000 -0.06819 -0.06852 -2.59242 D72 -1.76992 0.00106 0.00000 0.02184 0.02168 -1.74824 D73 2.80618 0.00067 0.00000 -0.01594 -0.01580 2.79039 D74 -0.05372 0.00057 0.00000 0.00260 0.00260 -0.05112 D75 -1.92178 0.00043 0.00000 0.07787 0.07773 -1.84405 D76 1.17805 0.00110 0.00000 0.09306 0.09291 1.27096 D77 0.12296 -0.00055 0.00000 0.01581 0.01576 0.13872 D78 -3.06040 0.00012 0.00000 0.03101 0.03093 -3.02946 D79 2.65139 0.00054 0.00000 0.07971 0.07989 2.73128 D80 -0.53196 0.00120 0.00000 0.09491 0.09506 -0.43690 D81 1.77821 -0.00026 0.00000 0.01445 0.01468 1.79289 D82 -1.38997 0.00002 0.00000 0.02388 0.02399 -1.36598 D83 -0.03139 -0.00039 0.00000 -0.01962 -0.01967 -0.05106 D84 3.08361 -0.00011 0.00000 -0.01020 -0.01035 3.07326 D85 -2.91483 -0.00030 0.00000 -0.00052 -0.00037 -2.91520 D86 0.20017 -0.00002 0.00000 0.00890 0.00894 0.20912 Item Value Threshold Converged? Maximum Force 0.009159 0.000450 NO RMS Force 0.001195 0.000300 NO Maximum Displacement 0.234621 0.001800 NO RMS Displacement 0.048817 0.001200 NO Predicted change in Energy=-3.080032D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.239762 -2.432236 0.076783 2 6 0 -0.931252 -2.662287 0.408369 3 6 0 -1.770759 -0.070613 0.189837 4 6 0 -2.700034 -1.106521 0.017371 5 1 0 -2.874317 -3.232834 -0.290763 6 1 0 -3.683348 -0.890802 -0.388105 7 1 0 -2.111103 0.952998 0.052504 8 1 0 -0.526662 -3.666855 0.297832 9 6 0 -0.633203 -0.249459 1.180197 10 1 0 0.201304 0.414645 0.928239 11 1 0 -1.006900 0.094980 2.152515 12 6 0 -0.149190 -1.722223 1.296360 13 1 0 0.922998 -1.809175 1.094832 14 1 0 -0.276122 -2.068947 2.331679 15 8 0 -1.766207 -1.754480 -3.019185 16 6 0 -0.629273 -0.293102 -1.598102 17 6 0 0.023450 -1.530630 -1.566325 18 1 0 -0.166751 0.673860 -1.449256 19 1 0 1.012713 -1.745578 -1.189799 20 6 0 -1.704662 -0.427350 -2.626028 21 8 0 -2.447994 0.407631 -3.067305 22 6 0 -0.657108 -2.446405 -2.489125 23 8 0 -0.409010 -3.573279 -2.824550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369333 0.000000 3 C 2.410396 2.733003 0.000000 4 C 1.404600 2.387860 1.402284 0.000000 5 H 1.085683 2.142385 3.383558 2.155581 0.000000 6 H 2.162424 3.368466 2.159797 1.085289 2.479742 7 H 3.387765 3.819551 1.087416 2.142357 4.268667 8 H 2.123172 1.088609 3.806889 3.370091 2.458923 9 C 2.926273 2.550743 1.518827 2.521609 4.010841 10 H 3.845584 3.319707 2.160960 3.400204 4.924380 11 H 3.495058 3.263477 2.112582 2.978111 4.531137 12 C 2.522296 1.511247 2.565481 2.919196 3.496745 13 H 3.380486 2.153433 3.331358 3.844608 4.285591 14 H 3.012046 2.116688 3.288581 3.486780 3.870718 15 O 3.204469 3.642718 3.623983 3.242307 3.295106 16 C 3.158292 3.119320 2.132890 2.749446 3.923185 17 C 2.938508 2.468101 2.904297 3.178887 3.594664 18 H 4.034105 3.894240 2.411163 3.426116 4.892369 19 H 3.557292 2.678338 3.529395 3.956026 4.257840 20 C 3.407505 3.847165 2.839142 2.905099 3.833054 21 O 4.241873 4.879059 3.361002 3.445490 4.598252 22 C 3.014777 2.918430 3.749859 3.500194 3.219826 23 O 3.615435 3.399179 4.817631 4.405702 3.551580 6 7 8 9 10 6 H 0.000000 7 H 2.462862 0.000000 8 H 4.259301 4.890162 0.000000 9 C 3.489166 2.213997 3.531079 0.000000 10 H 4.304356 2.530605 4.193566 1.095865 0.000000 11 H 3.819671 2.522995 4.221597 1.097128 1.749513 12 C 4.002369 3.543033 2.218364 1.554604 2.196489 13 H 4.925539 4.233417 2.487509 2.204940 2.343922 14 H 4.516020 4.206417 2.598580 2.182648 2.892371 15 O 3.368078 4.109095 4.024456 4.602564 4.915115 16 C 3.338969 2.544226 3.871344 2.778645 2.751938 17 C 3.941819 3.653126 2.888107 3.100964 3.168371 18 H 3.992576 2.472590 4.692937 2.825618 2.419739 19 H 4.840077 4.310900 2.876461 3.250276 3.132257 20 C 3.022961 3.040574 4.520070 3.958159 4.120009 21 O 3.223374 3.184984 5.622908 4.665459 4.794080 22 C 3.999039 4.486638 3.045266 4.276806 4.538816 23 O 4.883978 5.626877 3.125999 5.209227 5.509941 11 12 13 14 15 11 H 0.000000 12 C 2.184238 0.000000 13 H 2.910156 1.094423 0.000000 14 H 2.291007 1.099189 1.742171 0.000000 15 O 5.544684 4.608656 4.915278 5.563361 0.000000 16 C 3.789504 3.263553 3.458312 4.326838 2.334035 17 C 4.187362 2.874279 2.822859 3.946387 2.315984 18 H 3.743488 3.644163 3.718252 4.672303 3.304508 19 H 4.317123 2.744367 2.287276 3.763837 3.327030 20 C 4.857383 4.413764 4.760130 5.414280 1.385508 21 O 5.424114 5.372369 5.796655 6.324515 2.267570 22 C 5.303377 3.887456 3.968318 4.850544 1.410611 23 O 6.211665 4.525021 4.499763 5.372837 2.277696 16 17 18 19 20 16 C 0.000000 17 C 1.399476 0.000000 18 H 1.082173 2.215774 0.000000 19 H 2.229915 1.080101 2.704096 0.000000 20 C 1.493691 2.307936 2.227695 3.344340 0.000000 21 O 2.440764 3.481067 2.809454 4.487520 1.201857 22 C 2.330538 1.467434 3.325332 2.228836 2.278748 23 O 3.508882 2.437739 4.470830 2.834466 3.408078 21 22 23 21 O 0.000000 22 C 3.418638 0.000000 23 O 4.479290 1.201628 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 0.916345 -0.533412 1.528481 2 6 0 1.394089 -1.299142 0.498679 3 6 0 1.236100 1.404422 0.131139 4 6 0 0.883520 0.862442 1.375464 5 1 0 0.422394 -0.986914 2.382329 6 1 0 0.372460 1.477258 2.109406 7 1 0 1.122085 2.476152 -0.013319 8 1 0 1.271937 -2.379977 0.542776 9 6 0 2.347914 0.755133 -0.674547 10 1 0 2.244926 1.002514 -1.737146 11 1 0 3.285529 1.221952 -0.347977 12 6 0 2.430621 -0.784135 -0.473039 13 1 0 2.359945 -1.317804 -1.425911 14 1 0 3.417913 -1.048064 -0.068301 15 8 0 -2.046888 -0.109137 0.384861 16 6 0 -0.405168 0.724812 -1.049364 17 6 0 -0.370025 -0.672916 -1.109818 18 1 0 -0.138810 1.402878 -1.849600 19 1 0 0.113166 -1.289450 -1.853477 20 6 0 -1.566147 1.064423 -0.173062 21 8 0 -2.043500 2.137898 0.080408 22 6 0 -1.426771 -1.208947 -0.244185 23 8 0 -1.798914 -2.333090 -0.039927 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2208756 0.8524204 0.6524654 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2194132091 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.34D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Endo\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999802 -0.017114 0.007356 -0.007069 Ang= -2.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.681518582 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0091 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 -0.010913671 0.004107668 0.002443557 2 6 0.013619453 -0.005713399 0.000747042 3 6 -0.006375429 -0.003791560 0.001452451 4 6 0.002801465 0.006278123 0.002120064 5 1 0.001076093 -0.001124193 -0.001019173 6 1 -0.000349436 0.000341149 -0.000814946 7 1 -0.000430758 0.000202874 -0.001158727 8 1 0.000228158 0.000599391 -0.000838971 9 6 0.000873194 0.000741509 -0.000358483 10 1 -0.000440170 0.000541972 -0.000000730 11 1 0.000271573 -0.000180174 0.000347239 12 6 -0.002330782 0.000465720 0.001168865 13 1 -0.000129400 0.000011931 -0.000115790 14 1 -0.000665849 -0.000209442 0.000005570 15 8 0.000121855 0.000054244 -0.000005849 16 6 0.003369650 -0.010243499 -0.005151504 17 6 -0.001853463 0.003183335 0.000589277 18 1 0.000461287 0.000331795 0.001275568 19 1 0.000339301 -0.000262004 -0.000940374 20 6 -0.001741320 0.003730880 0.001660749 21 8 -0.000315198 0.000621444 -0.000781407 22 6 0.002270555 0.001530890 -0.000510586 23 8 0.000112893 -0.001218655 -0.000113842 ------------------------------------------------------------------- Cartesian Forces: Max 0.013619453 RMS 0.003130306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009736491 RMS 0.001250617 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 --- -0.03109 -0.00399 0.00237 0.00421 0.00759 Eigenvalues --- 0.01181 0.01259 0.01537 0.01917 0.01961 Eigenvalues --- 0.02079 0.02372 0.02563 0.03009 0.03139 Eigenvalues --- 0.03245 0.03357 0.03594 0.03821 0.03899 Eigenvalues --- 0.04064 0.04127 0.04313 0.04409 0.04671 Eigenvalues --- 0.04786 0.05705 0.06178 0.06557 0.06849 Eigenvalues --- 0.07209 0.07772 0.09250 0.09987 0.10410 Eigenvalues --- 0.11445 0.14986 0.15591 0.18483 0.20048 Eigenvalues --- 0.21470 0.21685 0.22221 0.23793 0.24779 Eigenvalues --- 0.25457 0.26361 0.27284 0.28088 0.28538 Eigenvalues --- 0.28851 0.28985 0.29073 0.29274 0.29370 Eigenvalues --- 0.29462 0.29609 0.29793 0.29850 0.30226 Eigenvalues --- 0.33881 0.75217 0.76155 Eigenvectors required to have negative eigenvalues: R10 R6 D32 D79 D71 1 0.59813 0.50977 0.17602 0.15596 -0.15533 D5 D80 R2 D6 D69 1 -0.15088 0.14576 0.13663 -0.11954 -0.11417 RFO step: Lambda0=2.321566612D-04 Lambda=-6.82946925D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.581 Iteration 1 RMS(Cart)= 0.04968149 RMS(Int)= 0.00209397 Iteration 2 RMS(Cart)= 0.00299569 RMS(Int)= 0.00055043 Iteration 3 RMS(Cart)= 0.00000352 RMS(Int)= 0.00055042 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58766 0.00974 0.00000 0.06164 0.06141 2.64907 R2 2.65431 0.00147 0.00000 -0.01875 -0.01881 2.63550 R3 2.05164 0.00055 0.00000 -0.00094 -0.00094 2.05070 R4 2.05717 -0.00038 0.00000 -0.00373 -0.00373 2.05344 R5 2.85584 -0.00114 0.00000 0.00364 0.00414 2.85998 R6 4.66403 0.00137 0.00000 -0.21832 -0.21891 4.44512 R7 2.64993 -0.00539 0.00000 -0.02789 -0.02769 2.62225 R8 2.05492 0.00047 0.00000 0.00132 0.00132 2.05623 R9 2.87017 0.00098 0.00000 -0.00503 -0.00510 2.86506 R10 4.03058 0.00373 0.00000 0.12458 0.12489 4.15547 R11 2.05090 0.00069 0.00000 0.00193 0.00193 2.05283 R12 2.07088 -0.00001 0.00000 -0.00058 -0.00058 2.07031 R13 2.07327 0.00016 0.00000 0.00111 0.00111 2.07439 R14 2.93778 0.00038 0.00000 0.00264 0.00318 2.94096 R15 2.06816 -0.00011 0.00000 0.00047 0.00047 2.06863 R16 2.07717 0.00015 0.00000 -0.00069 -0.00069 2.07648 R17 2.61823 0.00041 0.00000 0.01857 0.01818 2.63642 R18 2.66567 0.00114 0.00000 -0.00277 -0.00294 2.66272 R19 2.64463 -0.00319 0.00000 -0.02059 -0.02071 2.62392 R20 2.04501 0.00067 0.00000 -0.00025 -0.00025 2.04476 R21 2.82267 -0.00033 0.00000 -0.01777 -0.01780 2.80486 R22 2.04109 0.00004 0.00000 0.00217 0.00217 2.04326 R23 2.77305 -0.00076 0.00000 0.00859 0.00884 2.78188 R24 2.27118 0.00091 0.00000 -0.00030 -0.00030 2.27088 R25 2.27075 0.00120 0.00000 0.00083 0.00083 2.27158 A1 2.07367 -0.00021 0.00000 0.00191 0.00155 2.07522 A2 2.11368 -0.00141 0.00000 -0.05331 -0.05323 2.06044 A3 2.08306 0.00141 0.00000 0.04563 0.04517 2.12824 A4 2.07784 0.00140 0.00000 0.00521 0.00447 2.08231 A5 2.13210 -0.00261 0.00000 -0.04324 -0.04495 2.08715 A6 1.66982 -0.00057 0.00000 0.02815 0.02968 1.69950 A7 2.02791 0.00113 0.00000 0.01515 0.01455 2.04245 A8 1.77023 -0.00041 0.00000 -0.01553 -0.01570 1.75453 A9 1.55553 0.00103 0.00000 0.05499 0.05539 1.61091 A10 2.06285 -0.00091 0.00000 0.00469 0.00435 2.06721 A11 2.08236 0.00107 0.00000 0.01731 0.01645 2.09881 A12 1.74619 0.00073 0.00000 -0.00610 -0.00561 1.74058 A13 2.01264 -0.00016 0.00000 0.00006 0.00012 2.01276 A14 1.73131 0.00048 0.00000 0.00173 0.00173 1.73305 A15 1.70468 -0.00121 0.00000 -0.03810 -0.03812 1.66656 A16 2.06563 -0.00004 0.00000 -0.00093 -0.00068 2.06495 A17 2.09475 0.00010 0.00000 -0.01100 -0.01110 2.08365 A18 2.09386 -0.00020 0.00000 0.01167 0.01147 2.10533 A19 1.92737 -0.00004 0.00000 0.00014 0.00058 1.92796 A20 1.86064 -0.00055 0.00000 0.00740 0.00725 1.86788 A21 1.97519 0.00083 0.00000 -0.00887 -0.00934 1.96585 A22 1.84719 0.00003 0.00000 -0.00247 -0.00254 1.84465 A23 1.93285 -0.00064 0.00000 0.00511 0.00505 1.93790 A24 1.91479 0.00032 0.00000 -0.00085 -0.00051 1.91427 A25 1.96522 0.00011 0.00000 0.00632 0.00647 1.97169 A26 1.92768 -0.00061 0.00000 0.00331 0.00298 1.93066 A27 1.87284 0.00027 0.00000 -0.01029 -0.01004 1.86280 A28 1.94607 -0.00011 0.00000 -0.00428 -0.00420 1.94187 A29 1.91055 0.00016 0.00000 -0.00058 -0.00076 1.90980 A30 1.83538 0.00021 0.00000 0.00510 0.00513 1.84051 A31 1.90529 0.00008 0.00000 0.00182 0.00158 1.90688 A32 1.89950 0.00160 0.00000 -0.01129 -0.01229 1.88721 A33 1.59103 -0.00049 0.00000 -0.02439 -0.02361 1.56742 A34 1.77312 -0.00169 0.00000 -0.01213 -0.01183 1.76129 A35 2.19897 -0.00111 0.00000 0.00816 0.00718 2.20616 A36 1.84621 0.00211 0.00000 0.01934 0.01993 1.86613 A37 2.07450 -0.00082 0.00000 0.00109 0.00017 2.07467 A38 1.81647 -0.00024 0.00000 0.03485 0.03312 1.84959 A39 1.55492 -0.00035 0.00000 -0.00331 -0.00253 1.55239 A40 1.60840 0.00121 0.00000 0.04120 0.04200 1.65041 A41 2.22821 0.00038 0.00000 -0.00249 -0.00356 2.22465 A42 1.89786 -0.00030 0.00000 -0.00507 -0.00583 1.89203 A43 2.11741 -0.00024 0.00000 -0.01357 -0.01447 2.10294 A44 1.88952 -0.00170 0.00000 -0.01538 -0.01559 1.87393 A45 2.13389 0.00069 0.00000 0.00052 0.00058 2.13448 A46 2.25947 0.00102 0.00000 0.01518 0.01525 2.27472 A47 1.87008 -0.00021 0.00000 -0.00562 -0.00537 1.86471 A48 2.11466 0.00013 0.00000 0.00659 0.00647 2.12113 A49 2.29833 0.00009 0.00000 -0.00102 -0.00115 2.29717 D1 -2.96791 0.00103 0.00000 -0.00626 -0.00600 -2.97391 D2 0.50488 0.00110 0.00000 0.07169 0.07093 0.57582 D3 -1.11027 0.00058 0.00000 -0.00598 -0.00498 -1.11525 D4 0.00147 -0.00022 0.00000 -0.04019 -0.03935 -0.03788 D5 -2.80892 -0.00016 0.00000 0.03776 0.03759 -2.77134 D6 1.85911 -0.00068 0.00000 -0.03991 -0.03833 1.82079 D7 0.09267 -0.00074 0.00000 -0.04775 -0.04816 0.04451 D8 2.97808 -0.00134 0.00000 -0.04715 -0.04776 2.93033 D9 -2.87979 0.00078 0.00000 -0.00456 -0.00340 -2.88319 D10 0.00562 0.00018 0.00000 -0.00396 -0.00300 0.00262 D11 -0.51728 -0.00041 0.00000 -0.06701 -0.06613 -0.58341 D12 -2.70545 0.00013 0.00000 -0.06869 -0.06781 -2.77327 D13 1.58612 0.00004 0.00000 -0.07076 -0.06987 1.51625 D14 2.94666 -0.00041 0.00000 0.01022 0.01055 2.95721 D15 0.75848 0.00012 0.00000 0.00855 0.00887 0.76735 D16 -1.23313 0.00004 0.00000 0.00647 0.00681 -1.22631 D17 1.16092 -0.00057 0.00000 -0.00131 -0.00219 1.15872 D18 -1.02726 -0.00004 0.00000 -0.00298 -0.00388 -1.03114 D19 -3.01887 -0.00012 0.00000 -0.00506 -0.00593 -3.02480 D20 0.86811 -0.00138 0.00000 0.03562 0.03709 0.90521 D21 3.11544 -0.00113 0.00000 0.03830 0.03893 -3.12882 D22 -1.05053 -0.00138 0.00000 0.02478 0.02492 -1.02561 D23 2.98334 -0.00018 0.00000 0.04572 0.04664 3.02998 D24 -1.05252 0.00007 0.00000 0.04840 0.04847 -1.00405 D25 1.06470 -0.00018 0.00000 0.03488 0.03447 1.09916 D26 -1.26536 0.00117 0.00000 0.07194 0.07221 -1.19315 D27 0.98196 0.00141 0.00000 0.07462 0.07405 1.05601 D28 3.09918 0.00116 0.00000 0.06109 0.06004 -3.12397 D29 3.04474 -0.00032 0.00000 -0.03565 -0.03572 3.00902 D30 0.15919 0.00023 0.00000 -0.03281 -0.03270 0.12650 D31 -0.63758 -0.00039 0.00000 0.00800 0.00806 -0.62952 D32 2.76006 0.00017 0.00000 0.01084 0.01109 2.77115 D33 1.19102 -0.00102 0.00000 -0.03557 -0.03582 1.15520 D34 -1.69453 -0.00047 0.00000 -0.03274 -0.03279 -1.72732 D35 2.74326 0.00104 0.00000 -0.00809 -0.00801 2.73524 D36 -1.54122 0.00076 0.00000 -0.00689 -0.00675 -1.54796 D37 0.56528 0.00129 0.00000 -0.00829 -0.00814 0.55714 D38 -0.92412 0.00074 0.00000 0.03554 0.03554 -0.88858 D39 1.07459 0.00045 0.00000 0.03674 0.03680 1.11140 D40 -3.10210 0.00098 0.00000 0.03534 0.03541 -3.06669 D41 0.89123 0.00061 0.00000 0.01767 0.01792 0.90915 D42 2.88994 0.00033 0.00000 0.01887 0.01919 2.90912 D43 -1.28675 0.00086 0.00000 0.01747 0.01779 -1.26896 D44 -1.12990 -0.00115 0.00000 0.06357 0.06295 -1.06696 D45 2.90358 -0.00019 0.00000 0.06909 0.06882 2.97239 D46 0.81267 0.00101 0.00000 0.07572 0.07561 0.88829 D47 3.04178 -0.00054 0.00000 0.05988 0.05948 3.10126 D48 0.79207 0.00041 0.00000 0.06540 0.06535 0.85742 D49 -1.29883 0.00162 0.00000 0.07203 0.07215 -1.22669 D50 0.99423 -0.00018 0.00000 0.06901 0.06820 1.06243 D51 -1.25548 0.00078 0.00000 0.07453 0.07407 -1.18140 D52 2.93680 0.00198 0.00000 0.08116 0.08087 3.01767 D53 -0.01321 0.00098 0.00000 0.04744 0.04798 0.03477 D54 2.16493 0.00017 0.00000 0.05335 0.05364 2.21857 D55 -2.09480 0.00046 0.00000 0.05673 0.05700 -2.03780 D56 -2.18822 0.00090 0.00000 0.04997 0.05034 -2.13788 D57 -0.01007 0.00009 0.00000 0.05588 0.05599 0.04592 D58 2.01338 0.00038 0.00000 0.05926 0.05935 2.07273 D59 2.06228 0.00105 0.00000 0.05048 0.05077 2.11305 D60 -2.04277 0.00024 0.00000 0.05639 0.05643 -1.98633 D61 -0.01931 0.00053 0.00000 0.05978 0.05979 0.04047 D62 -0.17410 0.00009 0.00000 -0.02626 -0.02588 -0.19998 D63 2.99177 -0.00074 0.00000 -0.03932 -0.03876 2.95300 D64 0.14118 0.00037 0.00000 0.02743 0.02711 0.16829 D65 -2.98534 -0.00001 0.00000 0.03056 0.02996 -2.95538 D66 0.14514 -0.00108 0.00000 -0.06598 -0.06658 0.07855 D67 -1.59942 -0.00056 0.00000 -0.08948 -0.08932 -1.68874 D68 1.84226 0.00007 0.00000 -0.00927 -0.00945 1.83281 D69 1.99364 -0.00100 0.00000 -0.10413 -0.10501 1.88863 D70 0.24909 -0.00048 0.00000 -0.12763 -0.12775 0.12134 D71 -2.59242 0.00015 0.00000 -0.04742 -0.04788 -2.64030 D72 -1.74824 -0.00078 0.00000 -0.05636 -0.05695 -1.80519 D73 2.79039 -0.00026 0.00000 -0.07986 -0.07968 2.71070 D74 -0.05112 0.00038 0.00000 0.00036 0.00018 -0.05094 D75 -1.84405 -0.00204 0.00000 0.02601 0.02685 -1.81720 D76 1.27096 -0.00115 0.00000 0.03999 0.04080 1.31176 D77 0.13872 -0.00023 0.00000 0.01553 0.01541 0.15412 D78 -3.02946 0.00066 0.00000 0.02951 0.02936 -3.00010 D79 2.73128 -0.00024 0.00000 0.06148 0.06135 2.79262 D80 -0.43690 0.00065 0.00000 0.07546 0.07530 -0.36160 D81 1.79289 -0.00035 0.00000 0.03386 0.03268 1.82557 D82 -1.36598 0.00009 0.00000 0.03037 0.02952 -1.33646 D83 -0.05106 -0.00049 0.00000 -0.01751 -0.01725 -0.06831 D84 3.07326 -0.00005 0.00000 -0.02100 -0.02042 3.05284 D85 -2.91520 -0.00003 0.00000 0.05451 0.05394 -2.86126 D86 0.20912 0.00041 0.00000 0.05102 0.05077 0.25989 Item Value Threshold Converged? Maximum Force 0.009736 0.000450 NO RMS Force 0.001251 0.000300 NO Maximum Displacement 0.221827 0.001800 NO RMS Displacement 0.050009 0.001200 NO Predicted change in Energy=-3.205949D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.230118 -2.429807 0.090166 2 6 0 -0.871653 -2.639189 0.365588 3 6 0 -1.815162 -0.080797 0.217616 4 6 0 -2.714560 -1.122874 0.042452 5 1 0 -2.814312 -3.271975 -0.266344 6 1 0 -3.706117 -0.936327 -0.360146 7 1 0 -2.163927 0.937307 0.056951 8 1 0 -0.452992 -3.635320 0.250599 9 6 0 -0.658852 -0.224681 1.187608 10 1 0 0.152599 0.461299 0.920723 11 1 0 -1.019313 0.109461 2.169137 12 6 0 -0.141533 -1.688905 1.289912 13 1 0 0.938809 -1.740905 1.121192 14 1 0 -0.296427 -2.060579 2.312302 15 8 0 -1.788635 -1.720272 -3.025529 16 6 0 -0.599234 -0.330358 -1.597528 17 6 0 -0.008882 -1.586330 -1.552804 18 1 0 -0.112917 0.615280 -1.397337 19 1 0 0.988308 -1.832664 -1.215126 20 6 0 -1.656056 -0.386555 -2.638213 21 8 0 -2.330609 0.489065 -3.109746 22 6 0 -0.716265 -2.466315 -2.497444 23 8 0 -0.505343 -3.597220 -2.846055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401830 0.000000 3 C 2.388783 2.730838 0.000000 4 C 1.394645 2.408305 1.387633 0.000000 5 H 1.085186 2.138617 3.378777 2.173463 0.000000 6 H 2.147519 3.385353 2.154403 1.086310 2.501873 7 H 3.367929 3.815305 1.088112 2.132546 4.271484 8 H 2.153410 1.086635 3.806734 3.386798 2.444398 9 C 2.921616 2.559463 1.516126 2.518744 4.005744 10 H 3.837403 3.312143 2.158775 3.391396 4.914165 11 H 3.498007 3.290846 2.116131 2.985851 4.537367 12 C 2.520023 1.513437 2.556729 2.914965 3.474449 13 H 3.402896 2.157690 3.340175 3.859113 4.284314 14 H 2.968733 2.110774 3.257883 3.446575 3.802189 15 O 3.225818 3.631107 3.634084 3.259866 3.327596 16 C 3.148933 3.042817 2.198979 2.791454 3.915575 17 C 2.888718 2.352257 2.943410 3.174953 3.516648 18 H 3.995968 3.778247 2.447495 3.444230 4.866973 19 H 3.524009 2.570719 3.602947 3.974486 4.175132 20 C 3.456657 3.835684 2.876554 2.974653 3.910623 21 O 4.332361 4.898212 3.414933 3.561196 4.739655 22 C 2.998135 2.872453 3.777541 3.499870 3.166812 23 O 3.599874 3.371447 4.844268 4.398465 3.477360 6 7 8 9 10 6 H 0.000000 7 H 2.462280 0.000000 8 H 4.270877 4.886074 0.000000 9 C 3.491103 2.212205 3.542996 0.000000 10 H 4.299263 2.517733 4.195008 1.095558 0.000000 11 H 3.835343 2.541024 4.245573 1.097717 1.748058 12 C 3.999415 3.536561 2.228388 1.556289 2.201406 13 H 4.941361 4.234667 2.506761 2.203604 2.346917 14 H 4.475701 4.190643 2.599027 2.183303 2.915130 15 O 3.375733 4.087206 4.022979 4.611260 4.909230 16 C 3.398681 2.606250 3.789424 2.787777 2.744733 17 C 3.938842 3.688397 2.765475 3.128323 3.215150 18 H 4.048991 2.534817 4.571536 2.772277 2.338292 19 H 4.855104 4.384918 2.734093 3.327443 3.243844 20 C 3.113613 3.045399 4.510772 3.956959 4.081190 21 O 3.388815 3.202605 5.641623 4.665989 4.734107 22 C 3.980970 4.495031 2.997936 4.313679 4.583635 23 O 4.848200 5.633851 3.097330 5.260039 5.576116 11 12 13 14 15 11 H 0.000000 12 C 2.185785 0.000000 13 H 2.890725 1.094673 0.000000 14 H 2.291753 1.098824 1.745492 0.000000 15 O 5.560965 4.619194 4.963333 5.552920 0.000000 16 C 3.815452 3.223732 3.427340 4.286272 2.320715 17 C 4.213018 2.847657 2.841174 3.904694 2.313953 18 H 3.714451 3.539971 3.605652 4.577698 3.303610 19 H 4.388124 2.751804 2.338643 3.761016 3.316866 20 C 4.874637 4.406820 4.764527 5.399865 1.395131 21 O 5.452541 5.375184 5.793333 6.327494 2.276401 22 C 5.338861 3.908804 4.044752 4.845053 1.409053 23 O 6.257459 4.569491 4.611998 5.386423 2.280785 16 17 18 19 20 16 C 0.000000 17 C 1.388518 0.000000 18 H 1.082040 2.209543 0.000000 19 H 2.218884 1.081247 2.690414 0.000000 20 C 1.484270 2.308843 2.219172 3.333027 0.000000 21 O 2.440475 3.481630 2.804715 4.471601 1.201697 22 C 2.320745 1.472110 3.327234 2.225179 2.286575 23 O 3.498574 2.441853 4.471905 2.829237 3.416973 21 22 23 21 O 0.000000 22 C 3.422761 0.000000 23 O 4.483174 1.202066 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 0.936523 -0.606974 1.496831 2 6 0 1.354292 -1.337154 0.375477 3 6 0 1.275223 1.388563 0.228211 4 6 0 0.923458 0.785892 1.427616 5 1 0 0.456058 -1.146041 2.306884 6 1 0 0.421198 1.353546 2.205802 7 1 0 1.146066 2.464643 0.131471 8 1 0 1.220114 -2.415397 0.362654 9 6 0 2.361881 0.785211 -0.639993 10 1 0 2.240591 1.102898 -1.681440 11 1 0 3.315177 1.215957 -0.307326 12 6 0 2.421924 -0.766210 -0.532639 13 1 0 2.378020 -1.234500 -1.521116 14 1 0 3.390644 -1.065986 -0.109401 15 8 0 -2.048693 -0.070619 0.398328 16 6 0 -0.397531 0.715438 -1.030482 17 6 0 -0.371439 -0.672021 -1.077989 18 1 0 -0.076202 1.390897 -1.812348 19 1 0 0.063003 -1.295689 -1.847010 20 6 0 -1.556483 1.097049 -0.185343 21 8 0 -2.041782 2.175468 0.028134 22 6 0 -1.451627 -1.186849 -0.220520 23 8 0 -1.851024 -2.303350 -0.023360 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2231970 0.8475774 0.6476297 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.5322670364 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.18D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Endo\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 -0.010445 -0.001640 0.006107 Ang= -1.40 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682402206 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0092 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 0.016282079 -0.011624056 0.005279322 2 6 -0.010225050 0.006413001 -0.001691850 3 6 0.001110635 0.007627458 0.000913458 4 6 -0.005388899 -0.001364508 -0.001155430 5 1 -0.003303253 0.001656419 -0.001467115 6 1 -0.000061347 0.001328931 -0.000046166 7 1 -0.000086850 -0.000086911 -0.001163416 8 1 0.000119986 -0.000091609 -0.000854733 9 6 0.000070845 -0.001380772 -0.000330799 10 1 -0.000362163 0.000186497 -0.000013540 11 1 0.000093368 -0.000423082 0.000086053 12 6 0.000500703 -0.001291678 0.001312716 13 1 0.000249961 0.000024371 -0.000047389 14 1 -0.000047060 0.000219707 0.000179948 15 8 0.000011426 -0.000457054 -0.001367986 16 6 0.000079246 0.004351961 -0.002594520 17 6 0.002316943 -0.006626070 0.003635946 18 1 0.000924225 -0.000187233 0.000389465 19 1 0.000088939 0.000357317 -0.000533362 20 6 -0.001194203 -0.001144144 0.001604772 21 8 -0.000344794 -0.000490163 0.000157764 22 6 -0.000168501 0.002276571 -0.003610383 23 8 -0.000666237 0.000725047 0.001317246 ------------------------------------------------------------------- Cartesian Forces: Max 0.016282079 RMS 0.003433322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009338878 RMS 0.001218853 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 --- -0.03128 -0.00253 0.00235 0.00444 0.00757 Eigenvalues --- 0.01219 0.01257 0.01549 0.01958 0.02008 Eigenvalues --- 0.02280 0.02410 0.02571 0.03012 0.03172 Eigenvalues --- 0.03243 0.03391 0.03647 0.03832 0.03907 Eigenvalues --- 0.04066 0.04148 0.04362 0.04386 0.04668 Eigenvalues --- 0.04855 0.05753 0.06204 0.06566 0.06855 Eigenvalues --- 0.07221 0.07820 0.09292 0.10000 0.10463 Eigenvalues --- 0.11521 0.15086 0.15671 0.18566 0.20037 Eigenvalues --- 0.21481 0.21673 0.22249 0.23802 0.25132 Eigenvalues --- 0.26046 0.26380 0.27552 0.28244 0.28538 Eigenvalues --- 0.28852 0.28996 0.29112 0.29274 0.29397 Eigenvalues --- 0.29463 0.29617 0.29808 0.29863 0.30303 Eigenvalues --- 0.33894 0.75217 0.76169 Eigenvectors required to have negative eigenvalues: R10 R6 D32 D71 D79 1 0.58984 0.52032 0.17653 -0.15326 0.15307 D5 D80 R2 D34 D6 1 -0.14835 0.14231 0.13365 0.11684 -0.11507 RFO step: Lambda0=2.141565457D-05 Lambda=-5.26260079D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.487 Iteration 1 RMS(Cart)= 0.04015792 RMS(Int)= 0.00140511 Iteration 2 RMS(Cart)= 0.00158405 RMS(Int)= 0.00053662 Iteration 3 RMS(Cart)= 0.00000349 RMS(Int)= 0.00053661 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64907 -0.00934 0.00000 -0.02067 -0.02079 2.62828 R2 2.63550 0.00573 0.00000 0.01718 0.01706 2.65256 R3 2.05070 0.00098 0.00000 0.00033 0.00033 2.05104 R4 2.05344 0.00022 0.00000 0.00078 0.00078 2.05422 R5 2.85998 0.00069 0.00000 -0.00536 -0.00527 2.85471 R6 4.44512 0.00057 0.00000 -0.14365 -0.14347 4.30165 R7 2.62225 0.00374 0.00000 0.00321 0.00321 2.62546 R8 2.05623 0.00012 0.00000 -0.00134 -0.00134 2.05489 R9 2.86506 0.00036 0.00000 0.00721 0.00756 2.87262 R10 4.15547 0.00049 0.00000 0.11067 0.11020 4.26567 R11 2.05283 0.00030 0.00000 0.00096 0.00096 2.05379 R12 2.07031 -0.00016 0.00000 -0.00055 -0.00055 2.06976 R13 2.07439 -0.00008 0.00000 0.00043 0.00043 2.07481 R14 2.94096 0.00089 0.00000 0.00420 0.00483 2.94579 R15 2.06863 0.00025 0.00000 0.00083 0.00083 2.06947 R16 2.07648 0.00010 0.00000 -0.00093 -0.00093 2.07555 R17 2.63642 -0.00001 0.00000 0.01130 0.01096 2.64737 R18 2.66272 -0.00023 0.00000 -0.01291 -0.01312 2.64960 R19 2.62392 0.00336 0.00000 0.00456 0.00443 2.62835 R20 2.04476 0.00033 0.00000 -0.00182 -0.00182 2.04294 R21 2.80486 0.00066 0.00000 -0.01567 -0.01571 2.78916 R22 2.04326 -0.00016 0.00000 0.00080 0.00080 2.04406 R23 2.78188 0.00069 0.00000 0.01557 0.01581 2.79769 R24 2.27088 -0.00023 0.00000 -0.00057 -0.00057 2.27030 R25 2.27158 -0.00118 0.00000 -0.00068 -0.00068 2.27090 A1 2.07522 0.00096 0.00000 -0.00569 -0.00562 2.06960 A2 2.06044 0.00330 0.00000 0.11813 0.11732 2.17777 A3 2.12824 -0.00432 0.00000 -0.11815 -0.11767 2.01056 A4 2.08231 -0.00138 0.00000 -0.01079 -0.01090 2.07140 A5 2.08715 0.00121 0.00000 -0.00141 -0.00233 2.08482 A6 1.69950 0.00124 0.00000 0.02156 0.02143 1.72093 A7 2.04245 0.00007 0.00000 -0.00160 -0.00113 2.04132 A8 1.75453 -0.00067 0.00000 -0.02897 -0.02889 1.72563 A9 1.61091 -0.00021 0.00000 0.04263 0.04223 1.65315 A10 2.06721 0.00086 0.00000 0.01530 0.01509 2.08230 A11 2.09881 -0.00193 0.00000 -0.01053 -0.01128 2.08754 A12 1.74058 -0.00020 0.00000 -0.00557 -0.00562 1.73496 A13 2.01276 0.00117 0.00000 0.01374 0.01381 2.02657 A14 1.73305 -0.00022 0.00000 -0.00074 -0.00025 1.73280 A15 1.66656 0.00021 0.00000 -0.03269 -0.03321 1.63335 A16 2.06495 -0.00113 0.00000 0.00384 0.00410 2.06905 A17 2.08365 0.00180 0.00000 0.08409 0.08347 2.16712 A18 2.10533 -0.00072 0.00000 -0.09137 -0.09098 2.01435 A19 1.92796 -0.00065 0.00000 -0.00774 -0.00783 1.92013 A20 1.86788 0.00028 0.00000 0.00471 0.00475 1.87264 A21 1.96585 0.00055 0.00000 0.00939 0.00948 1.97533 A22 1.84465 0.00012 0.00000 -0.00044 -0.00042 1.84423 A23 1.93790 0.00020 0.00000 0.00293 0.00306 1.94096 A24 1.91427 -0.00053 0.00000 -0.00955 -0.00975 1.90453 A25 1.97169 -0.00006 0.00000 -0.01061 -0.01081 1.96089 A26 1.93066 0.00025 0.00000 0.01215 0.01227 1.94293 A27 1.86280 -0.00004 0.00000 -0.00665 -0.00666 1.85614 A28 1.94187 -0.00032 0.00000 0.00011 0.00007 1.94194 A29 1.90980 0.00018 0.00000 0.00311 0.00321 1.91301 A30 1.84051 0.00002 0.00000 0.00243 0.00242 1.84293 A31 1.90688 -0.00026 0.00000 -0.00083 -0.00099 1.90588 A32 1.88721 -0.00036 0.00000 -0.02427 -0.02535 1.86187 A33 1.56742 -0.00014 0.00000 -0.01317 -0.01241 1.55501 A34 1.76129 0.00002 0.00000 -0.01998 -0.01967 1.74162 A35 2.20616 0.00008 0.00000 0.00343 0.00209 2.20824 A36 1.86613 -0.00043 0.00000 0.01565 0.01603 1.88216 A37 2.07467 0.00066 0.00000 0.01226 0.01145 2.08612 A38 1.84959 0.00006 0.00000 0.03174 0.03110 1.88069 A39 1.55239 0.00022 0.00000 -0.00420 -0.00382 1.54857 A40 1.65041 0.00077 0.00000 0.04149 0.04211 1.69252 A41 2.22465 0.00000 0.00000 -0.00827 -0.00913 2.21552 A42 1.89203 -0.00118 0.00000 -0.01807 -0.01862 1.87341 A43 2.10294 0.00084 0.00000 0.00201 0.00102 2.10396 A44 1.87393 0.00080 0.00000 -0.00437 -0.00446 1.86947 A45 2.13448 -0.00084 0.00000 -0.00567 -0.00564 2.12883 A46 2.27472 0.00005 0.00000 0.01011 0.01015 2.28486 A47 1.86471 0.00120 0.00000 0.00777 0.00810 1.87281 A48 2.12113 -0.00031 0.00000 0.00291 0.00273 2.12385 A49 2.29717 -0.00087 0.00000 -0.01050 -0.01069 2.28648 D1 -2.97391 0.00041 0.00000 0.01086 0.01152 -2.96240 D2 0.57582 0.00070 0.00000 0.04885 0.04893 0.62474 D3 -1.11525 -0.00003 0.00000 -0.01329 -0.01276 -1.12801 D4 -0.03788 -0.00042 0.00000 -0.03337 -0.03456 -0.07244 D5 -2.77134 -0.00014 0.00000 0.00462 0.00285 -2.76848 D6 1.82079 -0.00086 0.00000 -0.05752 -0.05884 1.76195 D7 0.04451 0.00010 0.00000 -0.02808 -0.02789 0.01662 D8 2.93033 -0.00024 0.00000 -0.05659 -0.05693 2.87340 D9 -2.88319 0.00000 0.00000 -0.01168 -0.01379 -2.89698 D10 0.00262 -0.00033 0.00000 -0.04019 -0.04283 -0.04021 D11 -0.58341 -0.00113 0.00000 -0.04800 -0.04806 -0.63146 D12 -2.77327 -0.00086 0.00000 -0.04961 -0.04950 -2.82276 D13 1.51625 -0.00098 0.00000 -0.05490 -0.05479 1.46147 D14 2.95721 -0.00051 0.00000 -0.00874 -0.00904 2.94817 D15 0.76735 -0.00024 0.00000 -0.01036 -0.01048 0.75687 D16 -1.22631 -0.00036 0.00000 -0.01564 -0.01577 -1.24209 D17 1.15872 0.00035 0.00000 0.00164 0.00135 1.16008 D18 -1.03114 0.00062 0.00000 0.00002 -0.00008 -1.03122 D19 -3.02480 0.00050 0.00000 -0.00526 -0.00538 -3.03018 D20 0.90521 0.00106 0.00000 0.06063 0.06185 0.96706 D21 -3.12882 0.00116 0.00000 0.05695 0.05744 -3.07138 D22 -1.02561 0.00204 0.00000 0.05969 0.05958 -0.96603 D23 3.02998 -0.00020 0.00000 0.04799 0.04877 3.07876 D24 -1.00405 -0.00011 0.00000 0.04430 0.04436 -0.95968 D25 1.09916 0.00077 0.00000 0.04705 0.04650 1.14567 D26 -1.19315 -0.00028 0.00000 0.05205 0.05253 -1.14062 D27 1.05601 -0.00019 0.00000 0.04837 0.04812 1.10413 D28 -3.12397 0.00069 0.00000 0.05111 0.05026 -3.07371 D29 3.00902 -0.00032 0.00000 -0.02377 -0.02391 2.98511 D30 0.12650 -0.00036 0.00000 -0.02176 -0.02266 0.10384 D31 -0.62952 0.00023 0.00000 0.02123 0.02095 -0.60857 D32 2.77115 0.00019 0.00000 0.02324 0.02220 2.79334 D33 1.15520 -0.00023 0.00000 -0.02460 -0.02518 1.13002 D34 -1.72732 -0.00027 0.00000 -0.02259 -0.02393 -1.75125 D35 2.73524 -0.00026 0.00000 -0.01689 -0.01677 2.71848 D36 -1.54796 -0.00030 0.00000 -0.01874 -0.01863 -1.56660 D37 0.55714 -0.00043 0.00000 -0.02179 -0.02180 0.53533 D38 -0.88858 0.00023 0.00000 0.02747 0.02734 -0.86124 D39 1.11140 0.00019 0.00000 0.02562 0.02547 1.13687 D40 -3.06669 0.00006 0.00000 0.02257 0.02230 -3.04438 D41 0.90915 0.00033 0.00000 0.01289 0.01269 0.92184 D42 2.90912 0.00030 0.00000 0.01104 0.01082 2.91995 D43 -1.26896 0.00017 0.00000 0.00799 0.00765 -1.26131 D44 -1.06696 0.00127 0.00000 0.07226 0.07147 -0.99549 D45 2.97239 0.00133 0.00000 0.08026 0.08006 3.05245 D46 0.88829 0.00068 0.00000 0.07269 0.07273 0.96102 D47 3.10126 0.00049 0.00000 0.05797 0.05726 -3.12466 D48 0.85742 0.00055 0.00000 0.06597 0.06585 0.92328 D49 -1.22669 -0.00010 0.00000 0.05839 0.05853 -1.16816 D50 1.06243 -0.00072 0.00000 0.05153 0.05055 1.11298 D51 -1.18140 -0.00066 0.00000 0.05952 0.05914 -1.12226 D52 3.01767 -0.00131 0.00000 0.05195 0.05181 3.06949 D53 0.03477 -0.00040 0.00000 0.02817 0.02821 0.06298 D54 2.21857 -0.00037 0.00000 0.03625 0.03624 2.25482 D55 -2.03780 -0.00042 0.00000 0.04117 0.04120 -1.99660 D56 -2.13788 -0.00010 0.00000 0.02906 0.02901 -2.10888 D57 0.04592 -0.00007 0.00000 0.03714 0.03704 0.08296 D58 2.07273 -0.00013 0.00000 0.04206 0.04200 2.11473 D59 2.11305 -0.00004 0.00000 0.03366 0.03363 2.14668 D60 -1.98633 -0.00001 0.00000 0.04174 0.04166 -1.94467 D61 0.04047 -0.00007 0.00000 0.04666 0.04662 0.08710 D62 -0.19998 0.00058 0.00000 0.00164 0.00189 -0.19809 D63 2.95300 0.00009 0.00000 -0.00425 -0.00376 2.94924 D64 0.16829 0.00013 0.00000 0.00828 0.00811 0.17640 D65 -2.95538 -0.00068 0.00000 -0.00108 -0.00138 -2.95675 D66 0.07855 0.00042 0.00000 -0.06344 -0.06370 0.01486 D67 -1.68874 0.00007 0.00000 -0.08076 -0.08039 -1.76912 D68 1.83281 0.00088 0.00000 -0.01128 -0.01145 1.82136 D69 1.88863 -0.00003 0.00000 -0.09975 -0.10024 1.78839 D70 0.12134 -0.00037 0.00000 -0.11707 -0.11693 0.00441 D71 -2.64030 0.00043 0.00000 -0.04759 -0.04799 -2.68829 D72 -1.80519 0.00073 0.00000 -0.03736 -0.03750 -1.84269 D73 2.71070 0.00039 0.00000 -0.05468 -0.05419 2.65651 D74 -0.05094 0.00120 0.00000 0.01480 0.01475 -0.03619 D75 -1.81720 -0.00058 0.00000 0.01914 0.02005 -1.79715 D76 1.31176 -0.00003 0.00000 0.02552 0.02623 1.33799 D77 0.15412 -0.00111 0.00000 -0.01046 -0.01066 0.14346 D78 -3.00010 -0.00056 0.00000 -0.00408 -0.00448 -3.00458 D79 2.79262 -0.00059 0.00000 0.04293 0.04324 2.83586 D80 -0.36160 -0.00004 0.00000 0.04931 0.04943 -0.31218 D81 1.82557 -0.00071 0.00000 0.03080 0.03009 1.85566 D82 -1.33646 0.00021 0.00000 0.04169 0.04101 -1.29545 D83 -0.06831 -0.00084 0.00000 -0.01536 -0.01513 -0.08345 D84 3.05284 0.00009 0.00000 -0.00447 -0.00421 3.04863 D85 -2.86126 0.00007 0.00000 0.05062 0.05075 -2.81051 D86 0.25989 0.00100 0.00000 0.06151 0.06167 0.32156 Item Value Threshold Converged? Maximum Force 0.009339 0.000450 NO RMS Force 0.001219 0.000300 NO Maximum Displacement 0.171186 0.001800 NO RMS Displacement 0.040144 0.001200 NO Predicted change in Energy=-2.500503D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.183785 -2.470034 0.109448 2 6 0 -0.822392 -2.620319 0.351156 3 6 0 -1.858764 -0.094284 0.230515 4 6 0 -2.717416 -1.172776 0.057832 5 1 0 -2.836767 -3.253394 -0.262000 6 1 0 -3.693887 -0.930375 -0.353168 7 1 0 -2.225970 0.912908 0.048393 8 1 0 -0.375501 -3.603212 0.225136 9 6 0 -0.684078 -0.215310 1.187722 10 1 0 0.102970 0.492644 0.906705 11 1 0 -1.034348 0.107999 2.176795 12 6 0 -0.125559 -1.666839 1.293153 13 1 0 0.959788 -1.686269 1.148512 14 1 0 -0.295294 -2.054348 2.306743 15 8 0 -1.800428 -1.688407 -3.039748 16 6 0 -0.571297 -0.350047 -1.605893 17 6 0 -0.029646 -1.629338 -1.538610 18 1 0 -0.068511 0.575208 -1.361281 19 1 0 0.971999 -1.895725 -1.229163 20 6 0 -1.617535 -0.356168 -2.646951 21 8 0 -2.253490 0.542115 -3.128608 22 6 0 -0.767349 -2.472270 -2.506632 23 8 0 -0.595931 -3.610419 -2.852083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390827 0.000000 3 C 2.400934 2.733034 0.000000 4 C 1.403676 2.402610 1.389333 0.000000 5 H 1.085362 2.198738 3.343507 2.108438 0.000000 6 H 2.205668 3.405505 2.099383 1.086819 2.477778 7 H 3.383756 3.813842 1.087403 2.142822 4.222261 8 H 2.137140 1.087048 3.809551 3.379286 2.533279 9 C 2.914718 2.550106 1.520126 2.515523 3.995713 10 H 3.826530 3.294764 2.156413 3.383605 4.903134 11 H 3.498769 3.289620 2.123344 2.993845 4.527185 12 C 2.506507 1.510649 2.570240 2.913390 3.505183 13 H 3.402352 2.164346 3.364725 3.869766 4.342725 14 H 2.926995 2.102968 3.255306 3.420738 3.807261 15 O 3.267314 3.650102 3.638578 3.271352 3.352471 16 C 3.168101 3.007861 2.257295 2.837374 3.920182 17 C 2.839575 2.276336 2.971846 3.159301 3.485286 18 H 3.988851 3.702994 2.487376 3.476496 4.850758 19 H 3.475728 2.498456 3.659107 3.973763 4.157567 20 C 3.519490 3.840219 2.899411 3.031903 3.945686 21 O 4.422998 4.915057 3.441586 3.648215 4.792029 22 C 2.974924 2.862150 3.786552 3.473891 3.151351 23 O 3.548581 3.360405 4.843589 4.348609 3.443449 6 7 8 9 10 6 H 0.000000 7 H 2.390339 0.000000 8 H 4.300021 4.883730 0.000000 9 C 3.456098 2.224496 3.535488 0.000000 10 H 4.245984 2.517396 4.179655 1.095269 0.000000 11 H 3.814719 2.568645 4.244543 1.097945 1.747733 12 C 3.998215 3.551937 2.225460 1.558845 2.205660 13 H 4.948041 4.256177 2.512030 2.206254 2.353778 14 H 4.459695 4.199080 2.595863 2.187561 2.933580 15 O 3.373057 4.060116 4.044300 4.613866 4.894323 16 C 3.414186 2.658883 3.738193 2.799136 2.734577 17 C 3.914139 3.715567 2.669569 3.140167 3.240364 18 H 4.052952 2.599203 4.479973 2.738843 2.275957 19 H 4.844560 4.443824 2.616535 3.377531 3.319856 20 C 3.146807 3.040662 4.509416 3.949165 4.038451 21 O 3.456304 3.198684 5.653157 4.654831 4.673232 22 C 3.947084 4.484993 2.982470 4.330018 4.604242 23 O 4.798390 5.615183 3.085112 5.277742 5.608215 11 12 13 14 15 11 H 0.000000 12 C 2.181003 0.000000 13 H 2.872863 1.095115 0.000000 14 H 2.288850 1.098334 1.747059 0.000000 15 O 5.570123 4.645394 5.016007 5.566355 0.000000 16 C 3.838352 3.215135 3.422931 4.276628 2.314716 17 C 4.222795 2.833636 2.864061 3.877879 2.322191 18 H 3.697175 3.475061 3.531393 4.518893 3.307679 19 H 4.431803 2.760271 2.386914 3.759498 3.317763 20 C 4.880992 4.412287 4.776746 5.401039 1.400929 21 O 5.460958 5.381407 5.795223 6.333972 2.277804 22 C 5.353837 3.936875 4.118359 4.854490 1.402108 23 O 6.269645 4.602362 4.703974 5.396779 2.275997 16 17 18 19 20 16 C 0.000000 17 C 1.390863 0.000000 18 H 1.081076 2.212008 0.000000 19 H 2.216486 1.081671 2.684329 0.000000 20 C 1.475958 2.317493 2.218081 3.329571 0.000000 21 O 2.438111 3.491244 2.810458 4.467072 1.201393 22 C 2.313785 1.480475 3.329764 2.233756 2.284819 23 O 3.490504 2.443475 4.474386 2.834158 3.417002 21 22 23 21 O 0.000000 22 C 3.417893 0.000000 23 O 4.479677 1.201708 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 0.968072 -0.701312 1.449728 2 6 0 1.360350 -1.337528 0.276806 3 6 0 1.272413 1.393790 0.317293 4 6 0 0.932992 0.701729 1.473188 5 1 0 0.474242 -1.189882 2.283660 6 1 0 0.424388 1.286913 2.234802 7 1 0 1.110012 2.468087 0.273050 8 1 0 1.228351 -2.413627 0.197690 9 6 0 2.353335 0.842230 -0.598224 10 1 0 2.211895 1.221284 -1.616029 11 1 0 3.311665 1.256272 -0.258143 12 6 0 2.435245 -0.714382 -0.582466 13 1 0 2.419834 -1.123225 -1.598284 14 1 0 3.395758 -1.028583 -0.152313 15 8 0 -2.059248 -0.066657 0.397165 16 6 0 -0.409990 0.715596 -1.026191 17 6 0 -0.357329 -0.673823 -1.061395 18 1 0 -0.051022 1.392589 -1.788783 19 1 0 0.052160 -1.289029 -1.851238 20 6 0 -1.566525 1.103350 -0.195211 21 8 0 -2.064417 2.177657 0.008042 22 6 0 -1.456098 -1.178767 -0.207260 23 8 0 -1.847846 -2.296762 -0.005459 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2260055 0.8433202 0.6444631 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.9916036255 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.27D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Endo\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 -0.011283 -0.000985 -0.002408 Ang= -1.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.681320282 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0092 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 -0.011626133 0.006982350 -0.001438397 2 6 -0.003368953 -0.004680586 -0.003247329 3 6 0.006461073 -0.000703181 0.005329014 4 6 0.004116579 0.012585256 0.000227059 5 1 0.006953622 -0.007283905 -0.000049882 6 1 -0.002503629 -0.009694041 0.000146057 7 1 0.000048438 -0.000062700 -0.000747961 8 1 0.000386241 -0.000293076 0.000032894 9 6 -0.000244489 0.001563838 0.000094733 10 1 0.000425776 -0.000079801 0.000875741 11 1 -0.000255644 0.000194641 -0.000290579 12 6 -0.001643416 0.001823057 0.000543218 13 1 -0.000284350 -0.000310083 -0.001134602 14 1 0.000138746 0.000933958 0.000424469 15 8 0.000327108 -0.000125852 -0.000968589 16 6 0.002023085 0.003784750 0.001121242 17 6 -0.000511485 -0.003289754 0.000071909 18 1 0.000783265 0.000225339 -0.000361768 19 1 0.000018941 0.000076385 -0.000730110 20 6 -0.001725597 -0.002720641 0.000787480 21 8 -0.000449863 0.000009095 0.000394502 22 6 0.001366993 0.001062767 -0.002126197 23 8 -0.000436309 0.000002183 0.001047098 ------------------------------------------------------------------- Cartesian Forces: Max 0.012585256 RMS 0.003283970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010024993 RMS 0.001736495 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03132 -0.01299 0.00236 0.00440 0.00763 Eigenvalues --- 0.01237 0.01331 0.01563 0.01965 0.02040 Eigenvalues --- 0.02368 0.02577 0.02989 0.03174 0.03190 Eigenvalues --- 0.03384 0.03661 0.03812 0.03905 0.04049 Eigenvalues --- 0.04135 0.04268 0.04384 0.04649 0.04691 Eigenvalues --- 0.05743 0.06115 0.06556 0.06846 0.07216 Eigenvalues --- 0.07801 0.07997 0.09294 0.10005 0.10497 Eigenvalues --- 0.11557 0.15130 0.15643 0.18651 0.20035 Eigenvalues --- 0.21477 0.21669 0.22266 0.23806 0.25144 Eigenvalues --- 0.26090 0.26375 0.27548 0.28263 0.28538 Eigenvalues --- 0.28852 0.29001 0.29115 0.29278 0.29399 Eigenvalues --- 0.29472 0.29618 0.29810 0.29865 0.30329 Eigenvalues --- 0.33898 0.75216 0.76170 Eigenvectors required to have negative eigenvalues: R10 R6 D32 D5 D79 1 0.57826 0.53304 0.17030 -0.15185 0.14947 D71 D80 R2 D34 D6 1 -0.14885 0.13852 0.13332 0.11536 -0.11409 RFO step: Lambda0=4.099488250D-08 Lambda=-1.57071619D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.576 Iteration 1 RMS(Cart)= 0.04517048 RMS(Int)= 0.00179932 Iteration 2 RMS(Cart)= 0.00183472 RMS(Int)= 0.00037886 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00037885 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62828 -0.00201 0.00000 -0.01617 -0.01617 2.61211 R2 2.65256 0.00011 0.00000 0.00717 0.00707 2.65964 R3 2.05104 0.00109 0.00000 0.00294 0.00294 2.05397 R4 2.05422 0.00042 0.00000 0.00127 0.00127 2.05549 R5 2.85471 0.00220 0.00000 0.01765 0.01786 2.87257 R6 4.30165 0.00007 0.00000 -0.12052 -0.12074 4.18091 R7 2.62546 0.00361 0.00000 0.00921 0.00911 2.63457 R8 2.05489 0.00005 0.00000 -0.00111 -0.00111 2.05378 R9 2.87262 -0.00160 0.00000 -0.02053 -0.02058 2.85204 R10 4.26567 0.00094 0.00000 0.12424 0.12441 4.39007 R11 2.05379 0.00003 0.00000 -0.00026 -0.00026 2.05353 R12 2.06976 0.00003 0.00000 -0.00034 -0.00034 2.06942 R13 2.07481 -0.00012 0.00000 0.00010 0.00010 2.07492 R14 2.94579 -0.00037 0.00000 0.00023 0.00039 2.94618 R15 2.06947 -0.00013 0.00000 0.00016 0.00016 2.06962 R16 2.07555 0.00004 0.00000 -0.00055 -0.00055 2.07500 R17 2.64737 0.00006 0.00000 0.00653 0.00643 2.65380 R18 2.64960 -0.00023 0.00000 -0.01419 -0.01435 2.63525 R19 2.62835 0.00142 0.00000 0.00931 0.00938 2.63773 R20 2.04294 0.00048 0.00000 -0.00229 -0.00229 2.04065 R21 2.78916 0.00132 0.00000 -0.00435 -0.00428 2.78488 R22 2.04406 -0.00021 0.00000 0.00056 0.00056 2.04462 R23 2.79769 -0.00033 0.00000 0.00723 0.00725 2.80494 R24 2.27030 0.00009 0.00000 -0.00007 -0.00007 2.27023 R25 2.27090 -0.00037 0.00000 -0.00026 -0.00026 2.27064 A1 2.06960 -0.00031 0.00000 -0.00809 -0.00799 2.06161 A2 2.17777 -0.00976 0.00000 -0.09517 -0.09495 2.08282 A3 2.01056 0.01002 0.00000 0.09594 0.09507 2.10563 A4 2.07140 -0.00010 0.00000 0.00629 0.00606 2.07747 A5 2.08482 -0.00068 0.00000 -0.01771 -0.01853 2.06630 A6 1.72093 0.00113 0.00000 0.02651 0.02679 1.74772 A7 2.04132 0.00058 0.00000 -0.00556 -0.00550 2.03582 A8 1.72563 -0.00020 0.00000 -0.02335 -0.02301 1.70263 A9 1.65315 -0.00050 0.00000 0.03499 0.03502 1.68816 A10 2.08230 -0.00032 0.00000 -0.00601 -0.00667 2.07562 A11 2.08754 0.00079 0.00000 0.01453 0.01411 2.10165 A12 1.73496 -0.00090 0.00000 -0.01768 -0.01759 1.71737 A13 2.02657 -0.00020 0.00000 0.01321 0.01290 2.03947 A14 1.73280 -0.00026 0.00000 -0.00859 -0.00836 1.72444 A15 1.63335 0.00062 0.00000 -0.02236 -0.02241 1.61093 A16 2.06905 0.00005 0.00000 0.00323 0.00345 2.07250 A17 2.16712 -0.00976 0.00000 -0.12512 -0.12510 2.04202 A18 2.01435 0.00978 0.00000 0.12217 0.12203 2.13637 A19 1.92013 0.00101 0.00000 0.01016 0.01017 1.93030 A20 1.87264 0.00043 0.00000 0.00618 0.00620 1.87884 A21 1.97533 -0.00189 0.00000 -0.01812 -0.01818 1.95716 A22 1.84423 -0.00046 0.00000 -0.00474 -0.00479 1.83944 A23 1.94096 0.00021 0.00000 0.00065 0.00054 1.94150 A24 1.90453 0.00080 0.00000 0.00698 0.00721 1.91174 A25 1.96089 0.00205 0.00000 0.01464 0.01480 1.97569 A26 1.94293 -0.00124 0.00000 -0.00666 -0.00675 1.93619 A27 1.85614 0.00003 0.00000 -0.00441 -0.00441 1.85173 A28 1.94194 -0.00034 0.00000 0.00093 0.00083 1.94277 A29 1.91301 -0.00114 0.00000 -0.01173 -0.01168 1.90133 A30 1.84293 0.00055 0.00000 0.00613 0.00614 1.84907 A31 1.90588 -0.00017 0.00000 -0.00154 -0.00158 1.90430 A32 1.86187 0.00057 0.00000 -0.01307 -0.01387 1.84800 A33 1.55501 -0.00053 0.00000 -0.01400 -0.01341 1.54160 A34 1.74162 0.00003 0.00000 -0.02871 -0.02847 1.71315 A35 2.20824 0.00055 0.00000 0.00907 0.00836 2.21660 A36 1.88216 -0.00151 0.00000 -0.00466 -0.00498 1.87719 A37 2.08612 0.00102 0.00000 0.02325 0.02253 2.10865 A38 1.88069 -0.00093 0.00000 0.00978 0.00902 1.88971 A39 1.54857 0.00118 0.00000 0.01710 0.01771 1.56628 A40 1.69252 -0.00018 0.00000 0.02299 0.02317 1.71568 A41 2.21552 -0.00052 0.00000 -0.01647 -0.01702 2.19851 A42 1.87341 0.00072 0.00000 -0.00194 -0.00189 1.87151 A43 2.10396 -0.00031 0.00000 -0.00379 -0.00464 2.09932 A44 1.86947 0.00083 0.00000 0.00667 0.00677 1.87624 A45 2.12883 -0.00039 0.00000 -0.00825 -0.00831 2.12052 A46 2.28486 -0.00044 0.00000 0.00162 0.00156 2.28642 A47 1.87281 0.00023 0.00000 0.00400 0.00397 1.87678 A48 2.12385 0.00025 0.00000 0.00400 0.00393 2.12779 A49 2.28648 -0.00047 0.00000 -0.00784 -0.00791 2.27857 D1 -2.96240 -0.00073 0.00000 -0.01016 -0.01072 -2.97312 D2 0.62474 -0.00038 0.00000 0.03288 0.03240 0.65714 D3 -1.12801 -0.00031 0.00000 -0.01969 -0.01962 -1.14763 D4 -0.07244 0.00054 0.00000 -0.03175 -0.03085 -0.10329 D5 -2.76848 0.00088 0.00000 0.01129 0.01227 -2.75621 D6 1.76195 0.00096 0.00000 -0.04128 -0.03975 1.72220 D7 0.01662 -0.00061 0.00000 -0.03360 -0.03384 -0.01722 D8 2.87340 0.00134 0.00000 -0.01183 -0.01264 2.86076 D9 -2.89698 0.00092 0.00000 0.01170 0.01363 -2.88336 D10 -0.04021 0.00287 0.00000 0.03347 0.03483 -0.00538 D11 -0.63146 -0.00039 0.00000 -0.03805 -0.03795 -0.66941 D12 -2.82276 -0.00055 0.00000 -0.04539 -0.04520 -2.86796 D13 1.46147 -0.00059 0.00000 -0.04684 -0.04664 1.41483 D14 2.94817 0.00011 0.00000 0.00122 0.00115 2.94932 D15 0.75687 -0.00005 0.00000 -0.00612 -0.00610 0.75077 D16 -1.24209 -0.00009 0.00000 -0.00756 -0.00754 -1.24963 D17 1.16008 0.00050 0.00000 0.01005 0.00969 1.16977 D18 -1.03122 0.00034 0.00000 0.00271 0.00244 -1.02878 D19 -3.03018 0.00029 0.00000 0.00127 0.00100 -3.02918 D20 0.96706 0.00047 0.00000 0.05454 0.05527 1.02233 D21 -3.07138 0.00016 0.00000 0.04578 0.04623 -3.02515 D22 -0.96603 -0.00001 0.00000 0.04523 0.04563 -0.92040 D23 3.07876 0.00062 0.00000 0.06205 0.06237 3.14113 D24 -0.95968 0.00032 0.00000 0.05329 0.05334 -0.90634 D25 1.14567 0.00014 0.00000 0.05274 0.05274 1.19841 D26 -1.14062 0.00107 0.00000 0.05994 0.05994 -1.08068 D27 1.10413 0.00076 0.00000 0.05118 0.05091 1.15503 D28 -3.07371 0.00059 0.00000 0.05063 0.05031 -3.02340 D29 2.98511 -0.00091 0.00000 -0.04194 -0.04160 2.94351 D30 0.10384 0.00032 0.00000 -0.02367 -0.02333 0.08051 D31 -0.60857 -0.00031 0.00000 0.01478 0.01510 -0.59347 D32 2.79334 0.00092 0.00000 0.03306 0.03337 2.82671 D33 1.13002 0.00008 0.00000 -0.01846 -0.01859 1.11143 D34 -1.75125 0.00131 0.00000 -0.00019 -0.00033 -1.75158 D35 2.71848 -0.00055 0.00000 -0.02411 -0.02438 2.69409 D36 -1.56660 -0.00034 0.00000 -0.02119 -0.02140 -1.58800 D37 0.53533 -0.00021 0.00000 -0.01938 -0.01939 0.51594 D38 -0.86124 -0.00001 0.00000 0.02600 0.02625 -0.83499 D39 1.13687 0.00020 0.00000 0.02892 0.02923 1.16610 D40 -3.04438 0.00033 0.00000 0.03073 0.03124 -3.01314 D41 0.92184 -0.00001 0.00000 0.00705 0.00717 0.92901 D42 2.91995 0.00020 0.00000 0.00997 0.01015 2.93010 D43 -1.26131 0.00033 0.00000 0.01179 0.01216 -1.24914 D44 -0.99549 0.00014 0.00000 0.05192 0.05148 -0.94401 D45 3.05245 -0.00037 0.00000 0.05022 0.05013 3.10258 D46 0.96102 -0.00131 0.00000 0.03153 0.03144 0.99246 D47 -3.12466 0.00083 0.00000 0.06606 0.06583 -3.05884 D48 0.92328 0.00032 0.00000 0.06435 0.06448 0.98776 D49 -1.16816 -0.00063 0.00000 0.04567 0.04579 -1.12237 D50 1.11298 0.00094 0.00000 0.05867 0.05843 1.17141 D51 -1.12226 0.00043 0.00000 0.05697 0.05708 -1.06518 D52 3.06949 -0.00052 0.00000 0.03828 0.03839 3.10788 D53 0.06298 0.00004 0.00000 0.02769 0.02764 0.09062 D54 2.25482 -0.00029 0.00000 0.03088 0.03084 2.28566 D55 -1.99660 -0.00052 0.00000 0.03177 0.03171 -1.96489 D56 -2.10888 -0.00003 0.00000 0.02751 0.02755 -2.08133 D57 0.08296 -0.00036 0.00000 0.03070 0.03075 0.11371 D58 2.11473 -0.00059 0.00000 0.03159 0.03161 2.14635 D59 2.14668 -0.00008 0.00000 0.02869 0.02872 2.17540 D60 -1.94467 -0.00041 0.00000 0.03189 0.03192 -1.91275 D61 0.08710 -0.00064 0.00000 0.03277 0.03279 0.11988 D62 -0.19809 0.00047 0.00000 0.01352 0.01368 -0.18441 D63 2.94924 0.00005 0.00000 0.00810 0.00841 2.95765 D64 0.17640 -0.00010 0.00000 -0.00190 -0.00201 0.17439 D65 -2.95675 -0.00092 0.00000 -0.01962 -0.01990 -2.97665 D66 0.01486 0.00071 0.00000 -0.04834 -0.04820 -0.03334 D67 -1.76912 0.00016 0.00000 -0.07145 -0.07090 -1.84002 D68 1.82136 0.00044 0.00000 -0.01941 -0.01924 1.80212 D69 1.78839 0.00073 0.00000 -0.07344 -0.07360 1.71480 D70 0.00441 0.00017 0.00000 -0.09655 -0.09630 -0.09189 D71 -2.68829 0.00045 0.00000 -0.04451 -0.04464 -2.73293 D72 -1.84269 0.00105 0.00000 -0.00855 -0.00868 -1.85137 D73 2.65651 0.00050 0.00000 -0.03166 -0.03138 2.62513 D74 -0.03619 0.00078 0.00000 0.02038 0.02028 -0.01591 D75 -1.79715 -0.00098 0.00000 0.00571 0.00596 -1.79119 D76 1.33799 -0.00050 0.00000 0.01175 0.01188 1.34987 D77 0.14346 -0.00082 0.00000 -0.02188 -0.02192 0.12154 D78 -3.00458 -0.00034 0.00000 -0.01584 -0.01601 -3.02059 D79 2.83586 -0.00060 0.00000 0.03372 0.03416 2.87003 D80 -0.31218 -0.00012 0.00000 0.03976 0.04008 -0.27210 D81 1.85566 -0.00132 0.00000 0.00635 0.00585 1.86152 D82 -1.29545 -0.00039 0.00000 0.02642 0.02593 -1.26951 D83 -0.08345 -0.00043 0.00000 -0.01248 -0.01238 -0.09583 D84 3.04863 0.00050 0.00000 0.00759 0.00770 3.05633 D85 -2.81051 -0.00009 0.00000 0.03952 0.03964 -2.77088 D86 0.32156 0.00084 0.00000 0.05959 0.05971 0.38128 Item Value Threshold Converged? Maximum Force 0.010025 0.000450 NO RMS Force 0.001736 0.000300 NO Maximum Displacement 0.257133 0.001800 NO RMS Displacement 0.045140 0.001200 NO Predicted change in Energy=-5.681450D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.174642 -2.466075 0.108734 2 6 0 -0.814423 -2.593854 0.318857 3 6 0 -1.873636 -0.078952 0.259726 4 6 0 -2.720572 -1.169514 0.067281 5 1 0 -2.737648 -3.316516 -0.266979 6 1 0 -3.715304 -1.066444 -0.357881 7 1 0 -2.245629 0.919617 0.046073 8 1 0 -0.350899 -3.570265 0.196805 9 6 0 -0.697273 -0.181600 1.199633 10 1 0 0.086545 0.528111 0.914754 11 1 0 -1.035713 0.141240 2.193028 12 6 0 -0.139226 -1.634804 1.285828 13 1 0 0.948398 -1.651749 1.158367 14 1 0 -0.331254 -2.031213 2.291656 15 8 0 -1.817178 -1.655062 -3.040980 16 6 0 -0.524263 -0.363231 -1.609846 17 6 0 -0.045063 -1.672341 -1.539586 18 1 0 0.001199 0.537182 -1.328327 19 1 0 0.958845 -1.967623 -1.264582 20 6 0 -1.580585 -0.331083 -2.636942 21 8 0 -2.190641 0.588550 -3.111665 22 6 0 -0.821298 -2.477634 -2.515365 23 8 0 -0.702932 -3.625401 -2.850617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382271 0.000000 3 C 2.410759 2.729497 0.000000 4 C 1.407419 2.392788 1.394153 0.000000 5 H 1.086916 2.136408 3.392014 2.172933 0.000000 6 H 2.133152 3.347546 2.179064 1.086683 2.454975 7 H 3.387016 3.803582 1.086815 2.142543 4.276086 8 H 2.133783 1.087718 3.809455 3.375756 2.444597 9 C 2.931127 2.570692 1.509235 2.520304 4.017684 10 H 3.837680 3.303558 2.154042 3.388222 4.914643 11 H 3.526972 3.322983 2.118549 3.012577 4.572121 12 C 2.493889 1.520099 2.545925 2.892179 3.462826 13 H 3.393852 2.167920 3.353374 3.858025 4.288356 14 H 2.890040 2.107594 3.212320 3.376271 3.740234 15 O 3.272036 3.629787 3.658137 3.273097 3.361960 16 C 3.177927 2.963067 2.323127 2.878649 3.927373 17 C 2.807504 2.212445 3.019948 3.161203 3.401890 18 H 3.977309 3.630680 2.533089 3.502652 4.845486 19 H 3.457339 2.458439 3.730085 3.993613 4.059407 20 C 3.528432 3.800510 2.922351 3.052107 3.983507 21 O 4.438689 4.877515 3.451424 3.671146 4.862201 22 C 2.952553 2.836612 3.816047 3.462438 3.071052 23 O 3.502531 3.334979 4.860255 4.314670 3.303129 6 7 8 9 10 6 H 0.000000 7 H 2.503510 0.000000 8 H 4.230369 4.875629 0.000000 9 C 3.509603 2.222788 3.550871 0.000000 10 H 4.314657 2.519309 4.183717 1.095088 0.000000 11 H 3.891766 2.584411 4.269560 1.097998 1.744453 12 C 3.976575 3.535391 2.230871 1.559053 2.206098 13 H 4.938796 4.248638 2.508680 2.207096 2.356677 14 H 4.404840 4.173112 2.599513 2.178887 2.936077 15 O 3.338917 4.042578 4.037477 4.626886 4.902880 16 C 3.499238 2.711248 3.684984 2.820655 2.746121 17 C 3.903102 3.751673 2.590502 3.186064 3.298953 18 H 4.162424 2.661478 4.395579 2.719392 2.244723 19 H 4.845812 4.508061 2.533681 3.464817 3.426236 20 C 3.208098 3.033991 4.475996 3.939783 4.016476 21 O 3.556252 3.175522 5.623732 4.627156 4.626152 22 C 3.875753 4.486758 2.961584 4.369023 4.650204 23 O 4.672941 5.606060 3.068183 5.316420 5.661533 11 12 13 14 15 11 H 0.000000 12 C 2.186557 0.000000 13 H 2.867408 1.095198 0.000000 14 H 2.285944 1.098045 1.750955 0.000000 15 O 5.588579 4.640819 5.028214 5.548555 0.000000 16 C 3.870131 3.185919 3.389987 4.247485 2.321336 17 C 4.266481 2.827232 2.875124 3.858640 2.322687 18 H 3.692140 3.401625 3.445614 4.451006 3.323493 19 H 4.514490 2.796626 2.443474 3.783547 3.310527 20 C 4.883500 4.377822 4.748082 5.361188 1.404330 21 O 5.447358 5.337561 5.753754 6.286203 2.275580 22 C 5.391978 3.952803 4.160555 4.852513 1.394515 23 O 6.303703 4.624978 4.763837 5.396531 2.271567 16 17 18 19 20 16 C 0.000000 17 C 1.395829 0.000000 18 H 1.079864 2.220081 0.000000 19 H 2.211987 1.081965 2.682386 0.000000 20 C 1.473694 2.315381 2.228990 3.318183 0.000000 21 O 2.436835 3.490926 2.826145 4.457016 1.201356 22 C 2.319244 1.484312 3.342854 2.234609 2.280126 23 O 3.494737 2.442548 4.487790 2.832886 3.415912 21 22 23 21 O 0.000000 22 C 3.410595 0.000000 23 O 4.476472 1.201571 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 0.948334 -0.786255 1.411106 2 6 0 1.301347 -1.361353 0.204740 3 6 0 1.326364 1.362089 0.384720 4 6 0 0.950390 0.618206 1.502280 5 1 0 0.442861 -1.389357 2.160873 6 1 0 0.424197 1.058639 2.344906 7 1 0 1.153550 2.435077 0.385053 8 1 0 1.154028 -2.430123 0.066332 9 6 0 2.382996 0.842048 -0.559143 10 1 0 2.248177 1.266118 -1.559746 11 1 0 3.354179 1.218336 -0.211564 12 6 0 2.413885 -0.716009 -0.605502 13 1 0 2.410528 -1.083686 -1.637133 14 1 0 3.355603 -1.067097 -0.163225 15 8 0 -2.063475 -0.013010 0.392618 16 6 0 -0.393741 0.725389 -1.041034 17 6 0 -0.375915 -0.670172 -1.061740 18 1 0 0.018245 1.391710 -1.784263 19 1 0 -0.012982 -1.289071 -1.871612 20 6 0 -1.528724 1.142977 -0.198887 21 8 0 -1.993639 2.229909 0.014859 22 6 0 -1.496209 -1.136903 -0.207171 23 8 0 -1.907980 -2.245731 0.004294 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2267686 0.8440258 0.6450441 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.1684626688 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.33D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Endo\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 -0.011690 0.000336 0.011840 Ang= -1.91 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682390853 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0092 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 -0.005286046 0.002410321 -0.002454333 2 6 0.009291388 -0.000193570 0.004664885 3 6 -0.006413616 -0.002534394 -0.003742947 4 6 0.002085648 -0.004444528 -0.000393679 5 1 -0.001897599 0.001558453 -0.000172977 6 1 -0.000020193 0.005567066 0.001204236 7 1 -0.000170905 0.000506424 -0.000129546 8 1 0.000033892 0.000046483 0.000789826 9 6 0.001167545 -0.002212273 0.000580685 10 1 -0.000211625 0.000168550 0.000059225 11 1 -0.000222818 -0.000595978 0.000194791 12 6 0.000340435 -0.001254581 0.000319294 13 1 -0.000080082 0.000324258 -0.000576661 14 1 0.000842371 0.000035655 -0.000013782 15 8 0.000716629 0.000442067 -0.000271747 16 6 -0.000020014 -0.003271036 0.000043474 17 6 -0.000273276 0.002631528 0.001009339 18 1 0.000705211 0.000685264 -0.001543944 19 1 0.000090881 -0.000628956 -0.000156141 20 6 -0.001288757 0.000787126 0.000679092 21 8 -0.000791269 0.000655838 0.000107179 22 6 0.001167399 -0.000031243 -0.000547542 23 8 0.000234802 -0.000652471 0.000351274 ------------------------------------------------------------------- Cartesian Forces: Max 0.009291388 RMS 0.002128422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009152462 RMS 0.001240912 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03130 -0.00198 0.00239 0.00441 0.00762 Eigenvalues --- 0.01234 0.01330 0.01577 0.01973 0.02055 Eigenvalues --- 0.02355 0.02580 0.02969 0.03176 0.03212 Eigenvalues --- 0.03392 0.03652 0.03808 0.03899 0.04035 Eigenvalues --- 0.04149 0.04318 0.04391 0.04651 0.04734 Eigenvalues --- 0.05763 0.06123 0.06559 0.06847 0.07222 Eigenvalues --- 0.07824 0.09283 0.10007 0.10420 0.11284 Eigenvalues --- 0.11763 0.15156 0.15635 0.18692 0.20047 Eigenvalues --- 0.21490 0.21675 0.22421 0.23783 0.25147 Eigenvalues --- 0.26325 0.26572 0.27810 0.28518 0.28584 Eigenvalues --- 0.28853 0.29002 0.29184 0.29278 0.29422 Eigenvalues --- 0.29502 0.29660 0.29817 0.29911 0.30459 Eigenvalues --- 0.33866 0.75217 0.76179 Eigenvectors required to have negative eigenvalues: R10 R6 D32 D5 D79 1 0.57243 0.53893 0.17347 -0.14826 0.14802 D71 D80 R2 D34 D67 1 -0.14635 0.13704 0.13307 0.11913 0.11470 RFO step: Lambda0=2.339084516D-06 Lambda=-1.99545320D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.821 Iteration 1 RMS(Cart)= 0.05980386 RMS(Int)= 0.00164797 Iteration 2 RMS(Cart)= 0.00236485 RMS(Int)= 0.00067683 Iteration 3 RMS(Cart)= 0.00000230 RMS(Int)= 0.00067682 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61211 0.00915 0.00000 -0.00132 -0.00151 2.61061 R2 2.65964 -0.00147 0.00000 -0.00249 -0.00306 2.65658 R3 2.05397 -0.00018 0.00000 -0.00087 -0.00087 2.05310 R4 2.05549 -0.00012 0.00000 0.00036 0.00036 2.05585 R5 2.87257 -0.00200 0.00000 -0.00741 -0.00705 2.86552 R6 4.18091 0.00090 0.00000 0.18566 0.18553 4.36644 R7 2.63457 -0.00495 0.00000 0.00771 0.00736 2.64192 R8 2.05378 0.00055 0.00000 0.00093 0.00093 2.05472 R9 2.85204 0.00262 0.00000 0.00927 0.00972 2.86176 R10 4.39007 0.00002 0.00000 -0.18756 -0.18770 4.20237 R11 2.05353 0.00008 0.00000 -0.00080 -0.00080 2.05273 R12 2.06942 -0.00006 0.00000 0.00062 0.00062 2.07004 R13 2.07492 0.00007 0.00000 -0.00070 -0.00070 2.07421 R14 2.94618 -0.00058 0.00000 -0.00444 -0.00339 2.94279 R15 2.06962 -0.00002 0.00000 -0.00025 -0.00025 2.06937 R16 2.07500 -0.00017 0.00000 0.00078 0.00078 2.07579 R17 2.65380 0.00017 0.00000 -0.01367 -0.01395 2.63985 R18 2.63525 0.00082 0.00000 0.01621 0.01587 2.65112 R19 2.63773 -0.00102 0.00000 0.00244 0.00233 2.64007 R20 2.04065 0.00051 0.00000 0.00422 0.00422 2.04487 R21 2.78488 0.00025 0.00000 0.01524 0.01539 2.80027 R22 2.04462 0.00022 0.00000 -0.00154 -0.00154 2.04307 R23 2.80494 -0.00036 0.00000 -0.01331 -0.01323 2.79171 R24 2.27023 0.00086 0.00000 0.00007 0.00007 2.27030 R25 2.27064 0.00055 0.00000 0.00023 0.00023 2.27087 A1 2.06161 -0.00067 0.00000 0.00846 0.00870 2.07030 A2 2.08282 0.00280 0.00000 0.01046 0.01004 2.09285 A3 2.10563 -0.00208 0.00000 -0.00919 -0.00981 2.09583 A4 2.07747 0.00083 0.00000 -0.00027 -0.00093 2.07654 A5 2.06630 0.00002 0.00000 0.02315 0.02161 2.08791 A6 1.74772 -0.00158 0.00000 -0.02830 -0.02749 1.72023 A7 2.03582 -0.00060 0.00000 0.00181 0.00246 2.03828 A8 1.70263 0.00033 0.00000 0.03164 0.03222 1.73484 A9 1.68816 0.00074 0.00000 -0.05523 -0.05592 1.63224 A10 2.07562 -0.00070 0.00000 -0.00360 -0.00459 2.07104 A11 2.10165 0.00024 0.00000 -0.01154 -0.01258 2.08907 A12 1.71737 0.00104 0.00000 0.01140 0.01182 1.72919 A13 2.03947 0.00034 0.00000 -0.00970 -0.01006 2.02941 A14 1.72444 0.00018 0.00000 0.00548 0.00626 1.73069 A15 1.61093 -0.00090 0.00000 0.04748 0.04670 1.65764 A16 2.07250 0.00055 0.00000 -0.00614 -0.00588 2.06662 A17 2.04202 0.00529 0.00000 0.02257 0.02237 2.06438 A18 2.13637 -0.00579 0.00000 -0.01539 -0.01553 2.12084 A19 1.93030 -0.00067 0.00000 -0.00255 -0.00240 1.92789 A20 1.87884 -0.00050 0.00000 -0.00735 -0.00735 1.87148 A21 1.95716 0.00183 0.00000 0.00911 0.00889 1.96604 A22 1.83944 0.00041 0.00000 0.00391 0.00386 1.84331 A23 1.94150 -0.00049 0.00000 -0.00316 -0.00334 1.93816 A24 1.91174 -0.00069 0.00000 -0.00047 -0.00013 1.91161 A25 1.97569 -0.00164 0.00000 -0.00346 -0.00385 1.97184 A26 1.93619 0.00030 0.00000 -0.00337 -0.00331 1.93288 A27 1.85173 0.00085 0.00000 0.00804 0.00820 1.85993 A28 1.94277 0.00067 0.00000 -0.00145 -0.00149 1.94127 A29 1.90133 0.00021 0.00000 0.00566 0.00591 1.90724 A30 1.84907 -0.00030 0.00000 -0.00479 -0.00484 1.84423 A31 1.90430 0.00042 0.00000 0.00145 0.00141 1.90571 A32 1.84800 0.00013 0.00000 0.03978 0.03764 1.88564 A33 1.54160 0.00092 0.00000 0.01682 0.01819 1.55979 A34 1.71315 -0.00142 0.00000 0.03096 0.03175 1.74490 A35 2.21660 -0.00071 0.00000 -0.00971 -0.01210 2.20450 A36 1.87719 0.00126 0.00000 -0.00649 -0.00671 1.87047 A37 2.10865 -0.00052 0.00000 -0.02134 -0.02300 2.08565 A38 1.88971 0.00008 0.00000 -0.03531 -0.03723 1.85248 A39 1.56628 -0.00034 0.00000 -0.00511 -0.00373 1.56255 A40 1.71568 0.00049 0.00000 -0.03379 -0.03325 1.68243 A41 2.19851 0.00064 0.00000 0.01520 0.01345 2.21195 A42 1.87151 -0.00031 0.00000 0.00689 0.00693 1.87844 A43 2.09932 -0.00043 0.00000 0.01445 0.01324 2.11255 A44 1.87624 -0.00116 0.00000 0.00088 0.00108 1.87731 A45 2.12052 0.00067 0.00000 0.00787 0.00776 2.12829 A46 2.28642 0.00049 0.00000 -0.00875 -0.00885 2.27757 A47 1.87678 -0.00015 0.00000 -0.00225 -0.00217 1.87461 A48 2.12779 0.00061 0.00000 -0.00649 -0.00657 2.12122 A49 2.27857 -0.00046 0.00000 0.00886 0.00878 2.28735 D1 -2.97312 0.00011 0.00000 -0.00015 0.00010 -2.97302 D2 0.65714 -0.00026 0.00000 -0.05494 -0.05521 0.60193 D3 -1.14763 -0.00020 0.00000 0.01987 0.02104 -1.12659 D4 -0.10329 0.00000 0.00000 0.03743 0.03755 -0.06574 D5 -2.75621 -0.00038 0.00000 -0.01736 -0.01776 -2.77398 D6 1.72220 -0.00031 0.00000 0.05745 0.05850 1.78069 D7 -0.01722 0.00068 0.00000 0.04713 0.04701 0.02979 D8 2.86076 0.00003 0.00000 0.04891 0.04853 2.90929 D9 -2.88336 0.00000 0.00000 0.00582 0.00627 -2.87708 D10 -0.00538 -0.00065 0.00000 0.00759 0.00779 0.00241 D11 -0.66941 0.00114 0.00000 0.05921 0.05929 -0.61012 D12 -2.86796 0.00128 0.00000 0.06659 0.06692 -2.80104 D13 1.41483 0.00102 0.00000 0.06945 0.06974 1.48456 D14 2.94932 0.00038 0.00000 0.00648 0.00626 2.95558 D15 0.75077 0.00052 0.00000 0.01386 0.01389 0.76466 D16 -1.24963 0.00026 0.00000 0.01673 0.01670 -1.23293 D17 1.16977 -0.00026 0.00000 -0.00034 -0.00101 1.16876 D18 -1.02878 -0.00013 0.00000 0.00704 0.00662 -1.02216 D19 -3.02918 -0.00039 0.00000 0.00990 0.00944 -3.01974 D20 1.02233 -0.00084 0.00000 -0.08957 -0.08733 0.93499 D21 -3.02515 -0.00027 0.00000 -0.08418 -0.08313 -3.10827 D22 -0.92040 -0.00073 0.00000 -0.07311 -0.07261 -0.99301 D23 3.14113 -0.00030 0.00000 -0.08815 -0.08673 3.05440 D24 -0.90634 0.00028 0.00000 -0.08276 -0.08252 -0.98887 D25 1.19841 -0.00018 0.00000 -0.07169 -0.07201 1.12640 D26 -1.08068 -0.00068 0.00000 -0.09160 -0.09049 -1.17116 D27 1.15503 -0.00011 0.00000 -0.08621 -0.08628 1.06875 D28 -3.02340 -0.00057 0.00000 -0.07514 -0.07576 -3.09916 D29 2.94351 0.00058 0.00000 0.04173 0.04148 2.98499 D30 0.08051 -0.00055 0.00000 0.03376 0.03386 0.11436 D31 -0.59347 0.00033 0.00000 -0.03110 -0.03103 -0.62449 D32 2.82671 -0.00081 0.00000 -0.03906 -0.03865 2.78806 D33 1.11143 -0.00005 0.00000 0.02936 0.02827 1.13970 D34 -1.75158 -0.00119 0.00000 0.02139 0.02065 -1.73093 D35 2.69409 0.00072 0.00000 0.03626 0.03602 2.73012 D36 -1.58800 0.00058 0.00000 0.03547 0.03528 -1.55273 D37 0.51594 0.00051 0.00000 0.03558 0.03564 0.55158 D38 -0.83499 0.00024 0.00000 -0.03376 -0.03358 -0.86858 D39 1.16610 0.00010 0.00000 -0.03455 -0.03433 1.13176 D40 -3.01314 0.00003 0.00000 -0.03443 -0.03397 -3.04712 D41 0.92901 0.00002 0.00000 -0.00406 -0.00373 0.92528 D42 2.93010 -0.00013 0.00000 -0.00485 -0.00447 2.92562 D43 -1.24914 -0.00019 0.00000 -0.00473 -0.00411 -1.25326 D44 -0.94401 -0.00114 0.00000 -0.08939 -0.09092 -1.03493 D45 3.10258 -0.00073 0.00000 -0.09225 -0.09284 3.00975 D46 0.99246 -0.00027 0.00000 -0.07478 -0.07487 0.91759 D47 -3.05884 -0.00074 0.00000 -0.09016 -0.09111 3.13324 D48 0.98776 -0.00033 0.00000 -0.09302 -0.09303 0.89473 D49 -1.12237 0.00013 0.00000 -0.07555 -0.07506 -1.19743 D50 1.17141 -0.00093 0.00000 -0.09026 -0.09166 1.07975 D51 -1.06518 -0.00052 0.00000 -0.09312 -0.09358 -1.15876 D52 3.10788 -0.00006 0.00000 -0.07565 -0.07561 3.03227 D53 0.09062 0.00019 0.00000 -0.04841 -0.04831 0.04231 D54 2.28566 -0.00016 0.00000 -0.05685 -0.05695 2.22871 D55 -1.96489 -0.00001 0.00000 -0.06009 -0.06014 -2.02503 D56 -2.08133 0.00006 0.00000 -0.04949 -0.04927 -2.13060 D57 0.11371 -0.00028 0.00000 -0.05793 -0.05792 0.05579 D58 2.14635 -0.00013 0.00000 -0.06117 -0.06110 2.08525 D59 2.17540 0.00027 0.00000 -0.05213 -0.05196 2.12344 D60 -1.91275 -0.00007 0.00000 -0.06057 -0.06060 -1.97336 D61 0.11988 0.00007 0.00000 -0.06382 -0.06379 0.05610 D62 -0.18441 0.00048 0.00000 0.00094 0.00141 -0.18301 D63 2.95765 0.00016 0.00000 0.00475 0.00553 2.96318 D64 0.17439 0.00001 0.00000 -0.00461 -0.00504 0.16935 D65 -2.97665 -0.00031 0.00000 0.00780 0.00707 -2.96958 D66 -0.03334 -0.00095 0.00000 0.09154 0.09169 0.05835 D67 -1.84002 -0.00089 0.00000 0.11972 0.12085 -1.71918 D68 1.80212 -0.00049 0.00000 0.04178 0.04232 1.84444 D69 1.71480 0.00007 0.00000 0.14215 0.14123 1.85603 D70 -0.09189 0.00013 0.00000 0.17033 0.17038 0.07850 D71 -2.73293 0.00052 0.00000 0.09239 0.09185 -2.64107 D72 -1.85137 0.00011 0.00000 0.04366 0.04333 -1.80803 D73 2.62513 0.00018 0.00000 0.07184 0.07249 2.69762 D74 -0.01591 0.00057 0.00000 -0.00611 -0.00604 -0.02195 D75 -1.79119 -0.00056 0.00000 -0.04935 -0.04799 -1.83918 D76 1.34987 -0.00020 0.00000 -0.05364 -0.05258 1.29729 D77 0.12154 -0.00064 0.00000 0.00394 0.00359 0.12513 D78 -3.02059 -0.00028 0.00000 -0.00035 -0.00100 -3.02159 D79 2.87003 -0.00069 0.00000 -0.08416 -0.08359 2.78644 D80 -0.27210 -0.00033 0.00000 -0.08846 -0.08817 -0.36027 D81 1.86152 -0.00014 0.00000 -0.04210 -0.04339 1.81813 D82 -1.26951 0.00020 0.00000 -0.05583 -0.05696 -1.32647 D83 -0.09583 -0.00033 0.00000 0.00757 0.00779 -0.08804 D84 3.05633 0.00001 0.00000 -0.00617 -0.00578 3.05055 D85 -2.77088 -0.00033 0.00000 -0.06550 -0.06558 -2.83646 D86 0.38128 0.00001 0.00000 -0.07923 -0.07915 0.30213 Item Value Threshold Converged? Maximum Force 0.009152 0.000450 NO RMS Force 0.001241 0.000300 NO Maximum Displacement 0.305082 0.001800 NO RMS Displacement 0.059889 0.001200 NO Predicted change in Energy=-1.269732D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.208928 -2.441806 0.099368 2 6 0 -0.863325 -2.623413 0.354006 3 6 0 -1.823233 -0.067781 0.226373 4 6 0 -2.714077 -1.130807 0.050575 5 1 0 -2.806846 -3.269927 -0.270888 6 1 0 -3.707443 -0.977017 -0.361168 7 1 0 -2.176424 0.944249 0.043916 8 1 0 -0.434135 -3.616243 0.237248 9 6 0 -0.667012 -0.210116 1.193969 10 1 0 0.140938 0.480656 0.929417 11 1 0 -1.024952 0.117165 2.178627 12 6 0 -0.142704 -1.673265 1.290649 13 1 0 0.939755 -1.717897 1.131095 14 1 0 -0.308324 -2.051312 2.308621 15 8 0 -1.791332 -1.708316 -3.039031 16 6 0 -0.582750 -0.344257 -1.598469 17 6 0 -0.015043 -1.619715 -1.546515 18 1 0 -0.080440 0.589890 -1.384022 19 1 0 0.985256 -1.869541 -1.221134 20 6 0 -1.646846 -0.380705 -2.629106 21 8 0 -2.318811 0.503011 -3.088295 22 6 0 -0.735028 -2.469714 -2.516859 23 8 0 -0.541490 -3.601799 -2.870401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381474 0.000000 3 C 2.408502 2.732942 0.000000 4 C 1.405800 2.396920 1.398046 0.000000 5 H 1.086453 2.141436 3.386517 2.165128 0.000000 6 H 2.145518 3.363198 2.173054 1.086260 2.465088 7 H 3.386665 3.814263 1.087309 2.143589 4.272682 8 H 2.132652 1.087909 3.810681 3.377924 2.451101 9 C 2.925080 2.562827 1.514380 2.519027 4.010878 10 H 3.840785 3.312837 2.157087 3.394155 4.919048 11 H 3.503348 3.296382 2.117251 2.989847 4.543970 12 C 2.505811 1.516370 2.556256 2.905857 3.476404 13 H 3.391564 2.162157 3.342978 3.855215 4.290848 14 H 2.940336 2.110887 3.250400 3.425455 3.792295 15 O 3.249914 3.634735 3.654481 3.275766 3.336541 16 C 3.150684 3.014205 2.223799 2.807234 3.907507 17 C 2.863197 2.310622 2.970048 3.174038 3.484909 18 H 3.990249 3.736170 2.462363 3.457587 4.854950 19 H 3.503430 2.542959 3.637200 3.980959 4.152600 20 C 3.465348 3.813477 2.877984 2.980323 3.905687 21 O 4.341108 4.872618 3.399769 3.560633 4.734028 22 C 3.002966 2.877838 3.805102 3.507282 3.158664 23 O 3.597981 3.384910 4.870540 4.399777 3.464022 6 7 8 9 10 6 H 0.000000 7 H 2.489856 0.000000 8 H 4.247136 4.885799 0.000000 9 C 3.500116 2.221149 3.545595 0.000000 10 H 4.312825 2.523727 4.194566 1.095416 0.000000 11 H 3.852734 2.562605 4.249276 1.097627 1.746983 12 C 3.990067 3.541433 2.229293 1.557258 2.202344 13 H 4.936821 4.240230 2.508037 2.204327 2.347853 14 H 4.453750 4.194290 2.599119 2.181997 2.918030 15 O 3.373015 4.085213 4.026931 4.628929 4.926849 16 C 3.419796 2.626304 3.754707 2.796927 2.755796 17 C 3.930894 3.711463 2.709902 3.149966 3.250558 18 H 4.081247 2.560806 4.521633 2.762266 2.326573 19 H 4.853613 4.417464 2.681886 3.363986 3.295628 20 C 3.121728 3.030017 4.489472 3.950326 4.074457 21 O 3.399413 3.166341 5.619564 4.644865 4.710932 22 C 3.963635 4.504481 2.998362 4.345188 4.620478 23 O 4.817571 5.642058 3.109537 5.295127 5.618787 11 12 13 14 15 11 H 0.000000 12 C 2.184607 0.000000 13 H 2.885281 1.095064 0.000000 14 H 2.287520 1.098460 1.747980 0.000000 15 O 5.580652 4.633070 4.984864 5.560066 0.000000 16 C 3.830784 3.210437 3.414004 4.272551 2.323047 17 C 4.232417 2.840540 2.844446 3.890291 2.321779 18 H 3.715917 3.504228 3.562652 4.545711 3.308770 19 H 4.421121 2.760412 2.357551 3.763716 3.322677 20 C 4.873286 4.392908 4.755806 5.381795 1.396949 21 O 5.437225 5.352269 5.775286 6.300264 2.273902 22 C 5.368761 3.934756 4.083833 4.862345 1.402914 23 O 6.289445 4.603544 4.664241 5.411159 2.275043 16 17 18 19 20 16 C 0.000000 17 C 1.397062 0.000000 18 H 1.082097 2.216537 0.000000 19 H 2.219800 1.081149 2.685338 0.000000 20 C 1.481838 2.317311 2.223942 3.335713 0.000000 21 O 2.439540 3.491475 2.814675 4.475729 1.201393 22 C 2.320387 1.477310 3.327610 2.235730 2.282099 23 O 3.497298 2.440999 4.471258 2.837561 3.414013 21 22 23 21 O 0.000000 22 C 3.416432 0.000000 23 O 4.478372 1.201692 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 0.934011 -0.655569 1.479545 2 6 0 1.322761 -1.351959 0.351545 3 6 0 1.306302 1.378868 0.245304 4 6 0 0.940640 0.749630 1.438989 5 1 0 0.429070 -1.174617 2.289486 6 1 0 0.433838 1.289831 2.233530 7 1 0 1.172250 2.454541 0.160470 8 1 0 1.170860 -2.428703 0.318467 9 6 0 2.382742 0.766597 -0.626332 10 1 0 2.271305 1.100386 -1.663685 11 1 0 3.344942 1.171665 -0.287396 12 6 0 2.412678 -0.787931 -0.539146 13 1 0 2.373363 -1.241714 -1.534987 14 1 0 3.369314 -1.108417 -0.104691 15 8 0 -2.062744 -0.029738 0.388796 16 6 0 -0.383420 0.709344 -1.036047 17 6 0 -0.376807 -0.687387 -1.065773 18 1 0 -0.034466 1.368577 -1.819996 19 1 0 0.037081 -1.315717 -1.842163 20 6 0 -1.527127 1.123476 -0.189718 21 8 0 -1.982144 2.213881 0.027816 22 6 0 -1.491451 -1.158166 -0.218200 23 8 0 -1.916304 -2.263799 -0.015368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2255241 0.8454172 0.6457709 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.1805521790 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.29D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Endo\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999789 0.020548 0.000747 0.000018 Ang= 2.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683010865 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0092 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 -0.005106646 0.002605722 -0.000089520 2 6 0.006789884 -0.000385647 0.002065148 3 6 -0.005252788 -0.003199201 -0.001679067 4 6 0.002593610 -0.002070450 0.000512909 5 1 -0.000752230 0.000495824 -0.000375566 6 1 0.000154359 0.003346476 0.000319677 7 1 -0.000032251 0.000221526 -0.000591401 8 1 0.000602026 0.000553602 -0.000234020 9 6 0.000548719 -0.000709676 0.000066319 10 1 -0.000198409 0.000226883 -0.000010307 11 1 -0.000082130 -0.000263397 0.000126813 12 6 -0.000135516 -0.001038707 0.000402639 13 1 -0.000133617 -0.000024284 -0.000225830 14 1 0.000235370 0.000136631 0.000059367 15 8 0.000323492 0.000395489 -0.000034849 16 6 0.002309973 -0.001571267 -0.000683488 17 6 -0.002648818 0.001932652 0.000934644 18 1 0.000314290 -0.000125897 -0.000135848 19 1 0.000070460 -0.000567919 -0.000911307 20 6 -0.000238924 -0.000047561 0.000110881 21 8 -0.000677346 0.000303480 0.000241414 22 6 0.001423810 0.000147577 -0.000358778 23 8 -0.000107318 -0.000361855 0.000490173 ------------------------------------------------------------------- Cartesian Forces: Max 0.006789884 RMS 0.001596217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006261887 RMS 0.000830885 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 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03133 0.00212 0.00296 0.00365 0.00630 Eigenvalues --- 0.01197 0.01344 0.01582 0.02029 0.02049 Eigenvalues --- 0.02377 0.02574 0.03011 0.03167 0.03304 Eigenvalues --- 0.03361 0.03630 0.03815 0.03892 0.04044 Eigenvalues --- 0.04135 0.04384 0.04463 0.04660 0.05035 Eigenvalues --- 0.05702 0.06158 0.06568 0.06850 0.07218 Eigenvalues --- 0.07839 0.09300 0.10008 0.10415 0.11415 Eigenvalues --- 0.11922 0.15220 0.15703 0.18802 0.20054 Eigenvalues --- 0.21530 0.21684 0.22488 0.23813 0.25195 Eigenvalues --- 0.26378 0.26715 0.27982 0.28538 0.28847 Eigenvalues --- 0.28871 0.29006 0.29233 0.29279 0.29453 Eigenvalues --- 0.29542 0.29682 0.29827 0.30076 0.31416 Eigenvalues --- 0.33995 0.75219 0.76182 Eigenvectors required to have negative eigenvalues: R10 R6 D32 D79 D5 1 0.57216 0.53653 0.17167 0.15052 -0.14970 D71 D80 R2 D34 D67 1 -0.14769 0.14098 0.13465 0.11576 0.11365 RFO step: Lambda0=1.542784578D-06 Lambda=-9.96693064D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03182696 RMS(Int)= 0.00054192 Iteration 2 RMS(Cart)= 0.00073355 RMS(Int)= 0.00019764 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00019764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61061 0.00626 0.00000 0.03165 0.03160 2.64221 R2 2.65658 -0.00151 0.00000 -0.00379 -0.00392 2.65266 R3 2.05310 0.00017 0.00000 -0.00051 -0.00051 2.05259 R4 2.05585 -0.00024 0.00000 -0.00121 -0.00121 2.05464 R5 2.86552 -0.00140 0.00000 -0.00763 -0.00749 2.85803 R6 4.36644 0.00016 0.00000 -0.10623 -0.10627 4.26017 R7 2.64192 -0.00431 0.00000 -0.02388 -0.02396 2.61797 R8 2.05472 0.00032 0.00000 0.00057 0.00057 2.05529 R9 2.86176 0.00114 0.00000 0.00132 0.00137 2.86313 R10 4.20237 0.00064 0.00000 0.13364 0.13362 4.33600 R11 2.05273 0.00021 0.00000 0.00218 0.00218 2.05491 R12 2.07004 -0.00001 0.00000 -0.00108 -0.00108 2.06896 R13 2.07421 0.00007 0.00000 0.00153 0.00153 2.07575 R14 2.94279 -0.00026 0.00000 -0.00346 -0.00323 2.93956 R15 2.06937 -0.00010 0.00000 0.00028 0.00028 2.06965 R16 2.07579 -0.00002 0.00000 -0.00132 -0.00132 2.07447 R17 2.63985 -0.00020 0.00000 0.00599 0.00587 2.64573 R18 2.65112 0.00024 0.00000 -0.01056 -0.01067 2.64045 R19 2.64007 -0.00162 0.00000 -0.00591 -0.00587 2.63420 R20 2.04487 0.00001 0.00000 -0.00361 -0.00361 2.04126 R21 2.80027 0.00008 0.00000 -0.00360 -0.00356 2.79671 R22 2.04307 -0.00007 0.00000 0.00147 0.00147 2.04454 R23 2.79171 -0.00068 0.00000 0.00235 0.00239 2.79410 R24 2.27030 0.00051 0.00000 0.00052 0.00052 2.27082 R25 2.27087 0.00018 0.00000 0.00015 0.00015 2.27102 A1 2.07030 -0.00065 0.00000 -0.00592 -0.00590 2.06441 A2 2.09285 0.00122 0.00000 -0.01117 -0.01141 2.08144 A3 2.09583 -0.00065 0.00000 0.00985 0.00950 2.10533 A4 2.07654 0.00077 0.00000 0.00200 0.00185 2.07839 A5 2.08791 -0.00038 0.00000 -0.00531 -0.00564 2.08226 A6 1.72023 -0.00074 0.00000 0.01035 0.01048 1.73071 A7 2.03828 -0.00028 0.00000 -0.00676 -0.00663 2.03165 A8 1.73484 -0.00022 0.00000 -0.01490 -0.01487 1.71997 A9 1.63224 0.00069 0.00000 0.02811 0.02809 1.66034 A10 2.07104 -0.00053 0.00000 0.00961 0.00924 2.08028 A11 2.08907 0.00040 0.00000 0.00229 0.00201 2.09108 A12 1.72919 0.00083 0.00000 -0.01764 -0.01744 1.71175 A13 2.02941 0.00007 0.00000 0.00452 0.00444 2.03385 A14 1.73069 -0.00001 0.00000 -0.01078 -0.01073 1.71996 A15 1.65764 -0.00070 0.00000 -0.00765 -0.00780 1.64984 A16 2.06662 0.00060 0.00000 0.00372 0.00390 2.07052 A17 2.06438 0.00298 0.00000 0.03309 0.03299 2.09738 A18 2.12084 -0.00359 0.00000 -0.03792 -0.03800 2.08284 A19 1.92789 -0.00035 0.00000 0.00024 0.00021 1.92811 A20 1.87148 -0.00031 0.00000 -0.00092 -0.00092 1.87056 A21 1.96604 0.00091 0.00000 0.00393 0.00392 1.96996 A22 1.84331 0.00018 0.00000 0.00021 0.00022 1.84353 A23 1.93816 -0.00028 0.00000 0.00482 0.00483 1.94298 A24 1.91161 -0.00020 0.00000 -0.00892 -0.00894 1.90267 A25 1.97184 -0.00105 0.00000 -0.00370 -0.00360 1.96824 A26 1.93288 0.00005 0.00000 -0.00161 -0.00166 1.93122 A27 1.85993 0.00064 0.00000 0.00361 0.00359 1.86352 A28 1.94127 0.00043 0.00000 -0.00116 -0.00117 1.94011 A29 1.90724 0.00016 0.00000 0.00145 0.00139 1.90863 A30 1.84423 -0.00017 0.00000 0.00209 0.00210 1.84633 A31 1.90571 -0.00002 0.00000 0.00035 -0.00019 1.90552 A32 1.88564 0.00015 0.00000 -0.02444 -0.02492 1.86072 A33 1.55979 0.00052 0.00000 0.00640 0.00701 1.56679 A34 1.74490 -0.00105 0.00000 -0.04636 -0.04653 1.69837 A35 2.20450 -0.00032 0.00000 0.01341 0.01287 2.21736 A36 1.87047 0.00048 0.00000 -0.00289 -0.00413 1.86635 A37 2.08565 -0.00005 0.00000 0.02182 0.02139 2.10704 A38 1.85248 0.00006 0.00000 0.02432 0.02421 1.87670 A39 1.56255 -0.00022 0.00000 0.00017 0.00022 1.56277 A40 1.68243 0.00031 0.00000 0.00509 0.00496 1.68739 A41 2.21195 0.00035 0.00000 0.00075 0.00031 2.21227 A42 1.87844 0.00020 0.00000 0.00479 0.00473 1.88317 A43 2.11255 -0.00063 0.00000 -0.01876 -0.01881 2.09375 A44 1.87731 -0.00051 0.00000 0.00652 0.00627 1.88358 A45 2.12829 0.00029 0.00000 -0.00752 -0.00742 2.12086 A46 2.27757 0.00022 0.00000 0.00095 0.00105 2.27862 A47 1.87461 -0.00014 0.00000 -0.00001 -0.00029 1.87432 A48 2.12122 0.00035 0.00000 0.00508 0.00518 2.12640 A49 2.28735 -0.00021 0.00000 -0.00504 -0.00494 2.28242 D1 -2.97302 0.00055 0.00000 -0.00775 -0.00784 -2.98086 D2 0.60193 0.00035 0.00000 0.01958 0.01952 0.62144 D3 -1.12659 0.00007 0.00000 -0.01839 -0.01841 -1.14500 D4 -0.06574 0.00007 0.00000 -0.04089 -0.04079 -0.10653 D5 -2.77398 -0.00013 0.00000 -0.01356 -0.01343 -2.78741 D6 1.78069 -0.00041 0.00000 -0.05153 -0.05136 1.72933 D7 0.02979 0.00007 0.00000 -0.02355 -0.02358 0.00621 D8 2.90929 -0.00054 0.00000 -0.03397 -0.03409 2.87519 D9 -2.87708 0.00030 0.00000 0.01255 0.01275 -2.86433 D10 0.00241 -0.00031 0.00000 0.00213 0.00224 0.00465 D11 -0.61012 0.00032 0.00000 0.00319 0.00326 -0.60686 D12 -2.80104 0.00051 0.00000 0.00885 0.00885 -2.79219 D13 1.48456 0.00033 0.00000 0.00520 0.00522 1.48979 D14 2.95558 -0.00013 0.00000 0.02782 0.02784 2.98342 D15 0.76466 0.00006 0.00000 0.03347 0.03344 0.79809 D16 -1.23293 -0.00012 0.00000 0.02983 0.02981 -1.20312 D17 1.16876 -0.00020 0.00000 0.03098 0.03108 1.19985 D18 -1.02216 -0.00001 0.00000 0.03664 0.03668 -0.98548 D19 -3.01974 -0.00019 0.00000 0.03299 0.03305 -2.98669 D20 0.93499 -0.00047 0.00000 0.02254 0.02295 0.95794 D21 -3.10827 -0.00015 0.00000 0.02870 0.02894 -3.07933 D22 -0.99301 -0.00080 0.00000 0.01011 0.01030 -0.98271 D23 3.05440 0.00007 0.00000 0.02346 0.02368 3.07808 D24 -0.98887 0.00039 0.00000 0.02962 0.02967 -0.95920 D25 1.12640 -0.00026 0.00000 0.01103 0.01103 1.13743 D26 -1.17116 -0.00010 0.00000 0.02036 0.02049 -1.15067 D27 1.06875 0.00021 0.00000 0.02653 0.02649 1.09525 D28 -3.09916 -0.00043 0.00000 0.00793 0.00785 -3.09131 D29 2.98499 0.00011 0.00000 -0.03092 -0.03096 2.95403 D30 0.11436 -0.00031 0.00000 -0.03154 -0.03163 0.08273 D31 -0.62449 -0.00001 0.00000 0.00880 0.00892 -0.61558 D32 2.78806 -0.00044 0.00000 0.00818 0.00825 2.79631 D33 1.13970 -0.00022 0.00000 -0.01043 -0.01040 1.12930 D34 -1.73093 -0.00064 0.00000 -0.01105 -0.01107 -1.74199 D35 2.73012 0.00061 0.00000 0.02309 0.02312 2.75324 D36 -1.55273 0.00047 0.00000 0.02295 0.02299 -1.52974 D37 0.55158 0.00057 0.00000 0.01364 0.01365 0.56523 D38 -0.86858 0.00034 0.00000 0.06324 0.06325 -0.80533 D39 1.13176 0.00020 0.00000 0.06310 0.06311 1.19488 D40 -3.04712 0.00029 0.00000 0.05379 0.05377 -2.99334 D41 0.92528 -0.00003 0.00000 0.04791 0.04784 0.97312 D42 2.92562 -0.00017 0.00000 0.04777 0.04770 2.97333 D43 -1.25326 -0.00007 0.00000 0.03846 0.03836 -1.21489 D44 -1.03493 -0.00040 0.00000 0.01875 0.01820 -1.01672 D45 3.00975 -0.00029 0.00000 0.00761 0.00758 3.01733 D46 0.91759 -0.00025 0.00000 -0.01180 -0.01159 0.90600 D47 3.13324 -0.00008 0.00000 0.01673 0.01620 -3.13375 D48 0.89473 0.00003 0.00000 0.00559 0.00558 0.90030 D49 -1.19743 0.00006 0.00000 -0.01382 -0.01359 -1.21102 D50 1.07975 0.00002 0.00000 0.01578 0.01523 1.09499 D51 -1.15876 0.00012 0.00000 0.00464 0.00461 -1.15415 D52 3.03227 0.00016 0.00000 -0.01476 -0.01456 3.01771 D53 0.04231 0.00028 0.00000 -0.01266 -0.01266 0.02965 D54 2.22871 -0.00012 0.00000 -0.01860 -0.01856 2.21014 D55 -2.02503 0.00003 0.00000 -0.01585 -0.01583 -2.04086 D56 -2.13060 0.00027 0.00000 -0.01966 -0.01969 -2.15029 D57 0.05579 -0.00013 0.00000 -0.02559 -0.02559 0.03020 D58 2.08525 0.00002 0.00000 -0.02284 -0.02286 2.06239 D59 2.12344 0.00034 0.00000 -0.01734 -0.01736 2.10608 D60 -1.97336 -0.00006 0.00000 -0.02328 -0.02326 -1.99662 D61 0.05610 0.00009 0.00000 -0.02053 -0.02053 0.03557 D62 -0.18301 0.00022 0.00000 0.05257 0.05268 -0.13032 D63 2.96318 0.00023 0.00000 0.06300 0.06306 3.02624 D64 0.16935 0.00006 0.00000 -0.02041 -0.02044 0.14891 D65 -2.96958 -0.00029 0.00000 -0.03200 -0.03215 -3.00173 D66 0.05835 -0.00098 0.00000 -0.02729 -0.02723 0.03112 D67 -1.71918 -0.00091 0.00000 -0.04788 -0.04780 -1.76697 D68 1.84444 -0.00055 0.00000 -0.01043 -0.01025 1.83419 D69 1.85603 -0.00033 0.00000 -0.03223 -0.03234 1.82368 D70 0.07850 -0.00025 0.00000 -0.05282 -0.05291 0.02558 D71 -2.64107 0.00011 0.00000 -0.01537 -0.01536 -2.65644 D72 -1.80803 -0.00007 0.00000 0.03682 0.03667 -1.77136 D73 2.69762 0.00000 0.00000 0.01623 0.01610 2.71373 D74 -0.02195 0.00036 0.00000 0.05368 0.05365 0.03171 D75 -1.83918 -0.00023 0.00000 -0.02028 -0.02056 -1.85974 D76 1.29729 -0.00024 0.00000 -0.03196 -0.03223 1.26506 D77 0.12513 -0.00034 0.00000 -0.06684 -0.06679 0.05834 D78 -3.02159 -0.00034 0.00000 -0.07851 -0.07846 -3.10005 D79 2.78644 -0.00022 0.00000 -0.00567 -0.00540 2.78104 D80 -0.36027 -0.00022 0.00000 -0.01734 -0.01707 -0.37734 D81 1.81813 -0.00004 0.00000 0.00609 0.00603 1.82415 D82 -1.32647 0.00035 0.00000 0.01920 0.01919 -1.30728 D83 -0.08804 -0.00027 0.00000 -0.02305 -0.02307 -0.11111 D84 3.05055 0.00012 0.00000 -0.00993 -0.00991 3.04064 D85 -2.83646 -0.00020 0.00000 0.00663 0.00645 -2.83001 D86 0.30213 0.00019 0.00000 0.01975 0.01961 0.32174 Item Value Threshold Converged? Maximum Force 0.006262 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.109316 0.001800 NO RMS Displacement 0.031843 0.001200 NO Predicted change in Energy=-5.567719D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.207165 -2.424060 0.080432 2 6 0 -0.841574 -2.597627 0.325368 3 6 0 -1.842882 -0.059029 0.245730 4 6 0 -2.715501 -1.116097 0.044761 5 1 0 -2.784595 -3.253208 -0.318177 6 1 0 -3.697575 -0.922842 -0.380266 7 1 0 -2.183232 0.954792 0.047671 8 1 0 -0.404939 -3.586337 0.207224 9 6 0 -0.690204 -0.208225 1.217642 10 1 0 0.101968 0.510979 0.985481 11 1 0 -1.064696 0.074447 2.210827 12 6 0 -0.135631 -1.660244 1.279476 13 1 0 0.946049 -1.677914 1.108758 14 1 0 -0.285268 -2.064189 2.289186 15 8 0 -1.790371 -1.724779 -3.033941 16 6 0 -0.543862 -0.353726 -1.622552 17 6 0 -0.017496 -1.642015 -1.542775 18 1 0 -0.032005 0.572860 -1.407505 19 1 0 0.981955 -1.914849 -1.230975 20 6 0 -1.643855 -0.397990 -2.611653 21 8 0 -2.353654 0.476538 -3.030447 22 6 0 -0.747985 -2.491873 -2.507300 23 8 0 -0.570676 -3.633275 -2.838989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398197 0.000000 3 C 2.398625 2.730099 0.000000 4 C 1.403726 2.405259 1.385369 0.000000 5 H 1.086186 2.149247 3.377513 2.168810 0.000000 6 H 2.164999 3.385198 2.139610 1.087412 2.503596 7 H 3.379096 3.807472 1.087611 2.138201 4.266468 8 H 2.148251 1.087270 3.809339 3.386322 2.459631 9 C 2.916220 2.555055 1.515103 2.510320 4.002141 10 H 3.842611 3.315034 2.157447 3.386807 4.919437 11 H 3.476544 3.277913 2.117780 2.972271 4.519646 12 C 2.512444 1.512404 2.558755 2.911417 3.479517 13 H 3.399551 2.157584 3.338225 3.854177 4.293646 14 H 2.949879 2.109648 3.259223 3.441272 3.802465 15 O 3.219010 3.598199 3.678821 3.271814 3.271077 16 C 3.154840 2.986322 2.294510 2.842034 3.889636 17 C 2.835673 2.254386 3.006099 3.174286 3.428179 18 H 3.990840 3.702734 2.532142 3.487521 4.837580 19 H 3.485624 2.492720 3.688419 3.992079 4.100159 20 C 3.416080 3.756082 2.884293 2.953073 3.835829 21 O 4.255879 4.795662 3.358729 3.482001 4.631752 22 C 2.971559 2.836186 3.833628 3.503840 3.085396 23 O 3.558555 3.340526 4.889707 4.387764 3.376445 6 7 8 9 10 6 H 0.000000 7 H 2.449872 0.000000 8 H 4.275605 4.879512 0.000000 9 C 3.479693 2.224988 3.537507 0.000000 10 H 4.284580 2.509700 4.201265 1.094846 0.000000 11 H 3.826278 2.589474 4.225049 1.098437 1.747322 12 C 3.998244 3.542376 2.220830 1.555549 2.203881 13 H 4.934630 4.224861 2.505995 2.202082 2.349239 14 H 4.480232 4.211995 2.581825 2.181005 2.912230 15 O 3.364895 4.102533 3.986222 4.646101 4.973460 16 C 3.437014 2.681305 3.717143 2.847681 2.822525 17 C 3.925763 3.736755 2.644427 3.182482 3.322911 18 H 4.090078 2.625107 4.477203 2.816863 2.397532 19 H 4.858579 4.459618 2.604950 3.421171 3.401720 20 C 3.077713 3.031988 4.432441 3.950817 4.100426 21 O 3.284486 3.119709 5.548600 4.613266 4.707329 22 C 3.960582 4.524081 2.946892 4.369620 4.683915 23 O 4.813446 5.655396 3.051080 5.310509 5.679249 11 12 13 14 15 11 H 0.000000 12 C 2.177091 0.000000 13 H 2.885900 1.095211 0.000000 14 H 2.277588 1.097760 1.748931 0.000000 15 O 5.592084 4.620378 4.965093 5.542221 0.000000 16 C 3.892222 3.208646 3.381326 4.277178 2.329290 17 C 4.258215 2.824782 2.821407 3.864435 2.318083 18 H 3.795681 3.495334 3.514848 4.547933 3.319079 19 H 4.471250 2.759744 2.351974 3.744288 3.312492 20 C 4.880055 4.359921 4.710337 5.351654 1.400058 21 O 5.412398 5.297255 5.715132 6.247561 2.272245 22 C 5.380244 3.925081 4.075311 4.837696 1.397266 23 O 6.284258 4.587361 4.659249 5.370445 2.273328 16 17 18 19 20 16 C 0.000000 17 C 1.393957 0.000000 18 H 1.080187 2.219050 0.000000 19 H 2.217782 1.081925 2.692207 0.000000 20 C 1.479954 2.309793 2.233961 3.331968 0.000000 21 O 2.438618 3.486986 2.834303 4.481420 1.201667 22 C 2.322955 1.478573 3.333881 2.225905 2.279872 23 O 3.497983 2.439527 4.475588 2.819461 3.416206 21 22 23 21 O 0.000000 22 C 3.415161 0.000000 23 O 4.483998 1.201772 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 0.875948 -0.644264 1.480306 2 6 0 1.247344 -1.368322 0.343310 3 6 0 1.359940 1.357901 0.251288 4 6 0 0.940084 0.756975 1.426811 5 1 0 0.320607 -1.143051 2.269362 6 1 0 0.435520 1.356341 2.180893 7 1 0 1.247397 2.433490 0.135781 8 1 0 1.061433 -2.439196 0.314632 9 6 0 2.428182 0.694568 -0.593926 10 1 0 2.371656 1.047506 -1.628783 11 1 0 3.400609 1.038894 -0.216580 12 6 0 2.377851 -0.858519 -0.522382 13 1 0 2.326337 -1.298949 -1.523809 14 1 0 3.309815 -1.232728 -0.079113 15 8 0 -2.068450 0.028811 0.366971 16 6 0 -0.375714 0.687314 -1.091319 17 6 0 -0.392006 -0.706084 -1.055342 18 1 0 0.002837 1.313390 -1.886008 19 1 0 -0.006711 -1.377753 -1.810967 20 6 0 -1.478088 1.153907 -0.221074 21 8 0 -1.865653 2.265352 0.020766 22 6 0 -1.525103 -1.125410 -0.203029 23 8 0 -1.968411 -2.217454 0.031856 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2263195 0.8536183 0.6498619 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.4824308694 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.23D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Endo\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999858 0.007006 0.002995 0.015026 Ang= 1.93 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683014009 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0092 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 0.007182034 -0.001868997 0.001090844 2 6 -0.006367822 0.000116264 0.000313705 3 6 0.003179075 0.002826018 0.002370754 4 6 -0.003333789 -0.002218640 -0.002537884 5 1 -0.001666642 0.000671583 0.000442934 6 1 -0.000045568 -0.001392486 0.000468880 7 1 -0.000196744 -0.000242180 -0.000109321 8 1 -0.000381550 -0.000204820 -0.000699011 9 6 -0.000283188 0.001042321 0.000013699 10 1 0.000288800 0.000089659 -0.000200102 11 1 -0.000263217 0.000499076 -0.000490638 12 6 0.000803569 -0.000162969 0.000033092 13 1 0.000078475 -0.000128499 0.000018538 14 1 0.000299723 0.000105310 0.000262061 15 8 0.000063318 0.000748687 0.000985269 16 6 -0.001053690 -0.004913144 -0.001243896 17 6 0.001766145 0.000750196 0.001531454 18 1 -0.000145949 0.000863197 0.000539236 19 1 0.000215220 0.000333912 -0.000768306 20 6 -0.000540598 0.002835061 -0.000658469 21 8 -0.000089887 0.000794533 -0.001009630 22 6 0.000225393 -0.000238466 -0.000387866 23 8 0.000266891 -0.000305618 0.000034656 ------------------------------------------------------------------- Cartesian Forces: Max 0.007182034 RMS 0.001699198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004525639 RMS 0.000729829 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 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03136 -0.00270 0.00303 0.00555 0.00627 Eigenvalues --- 0.01185 0.01348 0.01795 0.02028 0.02104 Eigenvalues --- 0.02448 0.02578 0.03010 0.03237 0.03312 Eigenvalues --- 0.03433 0.03636 0.03803 0.03895 0.04038 Eigenvalues --- 0.04139 0.04385 0.04576 0.04678 0.05038 Eigenvalues --- 0.05672 0.06177 0.06575 0.06848 0.07228 Eigenvalues --- 0.07845 0.09301 0.10006 0.10444 0.11487 Eigenvalues --- 0.11989 0.15197 0.15755 0.18865 0.20106 Eigenvalues --- 0.21547 0.21695 0.22546 0.23818 0.25229 Eigenvalues --- 0.26399 0.26737 0.27988 0.28539 0.28849 Eigenvalues --- 0.28873 0.29006 0.29243 0.29279 0.29457 Eigenvalues --- 0.29544 0.29680 0.29831 0.30088 0.31670 Eigenvalues --- 0.33984 0.75225 0.76191 Eigenvectors required to have negative eigenvalues: R10 R6 D32 D5 D71 1 0.58769 0.51991 0.17219 -0.15427 -0.14523 D79 R2 D80 D6 D34 1 0.14435 0.13526 0.13217 -0.11893 0.11426 RFO step: Lambda0=1.491336545D-05 Lambda=-2.92710089D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07036794 RMS(Int)= 0.00310993 Iteration 2 RMS(Cart)= 0.00389261 RMS(Int)= 0.00051571 Iteration 3 RMS(Cart)= 0.00000589 RMS(Int)= 0.00051569 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64221 -0.00453 0.00000 -0.03640 -0.03654 2.60567 R2 2.65266 0.00023 0.00000 -0.00566 -0.00583 2.64683 R3 2.05259 0.00021 0.00000 -0.00059 -0.00059 2.05200 R4 2.05464 0.00011 0.00000 0.00096 0.00096 2.05560 R5 2.85803 0.00122 0.00000 0.01745 0.01713 2.87516 R6 4.26017 0.00122 0.00000 -0.07074 -0.07060 4.18957 R7 2.61797 0.00413 0.00000 0.02106 0.02108 2.63904 R8 2.05529 -0.00014 0.00000 -0.00281 -0.00281 2.05248 R9 2.86313 -0.00084 0.00000 -0.00928 -0.00891 2.85422 R10 4.33600 0.00016 0.00000 0.04095 0.04088 4.37688 R11 2.05491 -0.00039 0.00000 -0.00421 -0.00421 2.05070 R12 2.06896 0.00031 0.00000 0.00042 0.00042 2.06938 R13 2.07575 -0.00022 0.00000 0.00007 0.00007 2.07582 R14 2.93956 0.00071 0.00000 0.01636 0.01637 2.95594 R15 2.06965 0.00007 0.00000 0.00091 0.00091 2.07056 R16 2.07447 0.00016 0.00000 -0.00137 -0.00137 2.07309 R17 2.64573 -0.00015 0.00000 0.01056 0.01033 2.65605 R18 2.64045 0.00087 0.00000 0.01023 0.01012 2.65057 R19 2.63420 -0.00015 0.00000 -0.03119 -0.03086 2.60333 R20 2.04126 0.00078 0.00000 0.00626 0.00626 2.04752 R21 2.79671 0.00043 0.00000 -0.00818 -0.00820 2.78851 R22 2.04454 -0.00010 0.00000 0.00163 0.00163 2.04617 R23 2.79410 -0.00003 0.00000 0.00852 0.00866 2.80275 R24 2.27082 0.00098 0.00000 0.00107 0.00107 2.27190 R25 2.27102 0.00032 0.00000 -0.00089 -0.00089 2.27013 A1 2.06441 0.00107 0.00000 0.00657 0.00551 2.06992 A2 2.08144 0.00122 0.00000 0.03753 0.03717 2.11862 A3 2.10533 -0.00220 0.00000 -0.05443 -0.05379 2.05154 A4 2.07839 -0.00067 0.00000 -0.00289 -0.00307 2.07532 A5 2.08226 0.00061 0.00000 0.01642 0.01655 2.09881 A6 1.73071 0.00083 0.00000 0.04292 0.04348 1.77419 A7 2.03165 0.00012 0.00000 -0.01039 -0.01021 2.02144 A8 1.71997 0.00009 0.00000 -0.00424 -0.00460 1.71537 A9 1.66034 -0.00107 0.00000 -0.04737 -0.04842 1.61191 A10 2.08028 0.00049 0.00000 0.00997 0.01000 2.09028 A11 2.09108 -0.00015 0.00000 -0.00775 -0.00851 2.08257 A12 1.71175 0.00002 0.00000 -0.00121 -0.00116 1.71059 A13 2.03385 -0.00026 0.00000 0.00889 0.00917 2.04302 A14 1.71996 -0.00018 0.00000 -0.01311 -0.01293 1.70703 A15 1.64984 -0.00005 0.00000 -0.01283 -0.01289 1.63695 A16 2.07052 -0.00107 0.00000 -0.00180 -0.00263 2.06788 A17 2.09738 -0.00082 0.00000 -0.04403 -0.04415 2.05323 A18 2.08284 0.00196 0.00000 0.05327 0.05382 2.13666 A19 1.92811 -0.00008 0.00000 0.01734 0.01803 1.94613 A20 1.87056 -0.00010 0.00000 -0.02191 -0.02151 1.84906 A21 1.96996 -0.00032 0.00000 -0.00233 -0.00426 1.96570 A22 1.84353 -0.00006 0.00000 0.00085 0.00070 1.84423 A23 1.94298 0.00029 0.00000 0.00624 0.00680 1.94978 A24 1.90267 0.00027 0.00000 -0.00149 -0.00126 1.90141 A25 1.96824 0.00002 0.00000 -0.00412 -0.00693 1.96131 A26 1.93122 0.00010 0.00000 -0.01977 -0.01917 1.91205 A27 1.86352 0.00000 0.00000 0.02468 0.02553 1.88905 A28 1.94011 -0.00002 0.00000 -0.00858 -0.00814 1.93197 A29 1.90863 -0.00001 0.00000 0.01033 0.01101 1.91964 A30 1.84633 -0.00010 0.00000 -0.00034 -0.00054 1.84580 A31 1.90552 0.00083 0.00000 0.01067 0.01023 1.91575 A32 1.86072 -0.00023 0.00000 0.00342 0.00259 1.86331 A33 1.56679 -0.00033 0.00000 -0.03240 -0.03197 1.53482 A34 1.69837 0.00049 0.00000 0.02538 0.02489 1.72327 A35 2.21736 0.00000 0.00000 0.00732 0.00689 2.22426 A36 1.86635 0.00127 0.00000 0.03386 0.03417 1.90052 A37 2.10704 -0.00128 0.00000 -0.03938 -0.03922 2.06782 A38 1.87670 0.00016 0.00000 0.00609 0.00579 1.88248 A39 1.56277 0.00015 0.00000 -0.01328 -0.01277 1.55000 A40 1.68739 0.00014 0.00000 0.07476 0.07490 1.76229 A41 2.21227 0.00023 0.00000 0.00072 -0.00020 2.21207 A42 1.88317 -0.00056 0.00000 -0.01013 -0.01079 1.87239 A43 2.09375 0.00014 0.00000 -0.01877 -0.01932 2.07443 A44 1.88358 -0.00131 0.00000 -0.02406 -0.02430 1.85929 A45 2.12086 0.00054 0.00000 0.00655 0.00664 2.12750 A46 2.27862 0.00077 0.00000 0.01733 0.01740 2.29602 A47 1.87432 -0.00025 0.00000 -0.00466 -0.00460 1.86972 A48 2.12640 0.00042 0.00000 0.00521 0.00515 2.13155 A49 2.28242 -0.00017 0.00000 -0.00044 -0.00051 2.28191 D1 -2.98086 0.00016 0.00000 0.01889 0.01900 -2.96186 D2 0.62144 -0.00001 0.00000 0.01414 0.01379 0.63523 D3 -1.14500 0.00058 0.00000 0.03955 0.03973 -1.10526 D4 -0.10653 0.00016 0.00000 -0.03184 -0.03261 -0.13914 D5 -2.78741 -0.00001 0.00000 -0.03659 -0.03783 -2.82523 D6 1.72933 0.00057 0.00000 -0.01118 -0.01188 1.71746 D7 0.00621 -0.00016 0.00000 -0.06336 -0.06320 -0.05699 D8 2.87519 0.00047 0.00000 -0.02426 -0.02491 2.85028 D9 -2.86433 -0.00071 0.00000 -0.02667 -0.02765 -2.89197 D10 0.00465 -0.00009 0.00000 0.01243 0.01065 0.01530 D11 -0.60686 -0.00022 0.00000 0.08254 0.08266 -0.52420 D12 -2.79219 -0.00028 0.00000 0.11243 0.11277 -2.67942 D13 1.48979 -0.00022 0.00000 0.10916 0.10929 1.59908 D14 2.98342 -0.00018 0.00000 0.07623 0.07603 3.05946 D15 0.79809 -0.00024 0.00000 0.10612 0.10614 0.90424 D16 -1.20312 -0.00018 0.00000 0.10284 0.10267 -1.10045 D17 1.19985 0.00025 0.00000 0.10809 0.10774 1.30759 D18 -0.98548 0.00019 0.00000 0.13797 0.13785 -0.84763 D19 -2.98669 0.00026 0.00000 0.13470 0.13437 -2.85232 D20 0.95794 -0.00008 0.00000 0.01332 0.01370 0.97164 D21 -3.07933 0.00027 0.00000 0.01028 0.00979 -3.06954 D22 -0.98271 0.00043 0.00000 -0.00600 -0.00662 -0.98933 D23 3.07808 -0.00053 0.00000 0.02089 0.02154 3.09962 D24 -0.95920 -0.00018 0.00000 0.01786 0.01763 -0.94157 D25 1.13743 -0.00002 0.00000 0.00158 0.00122 1.13865 D26 -1.15067 -0.00062 0.00000 -0.00082 0.00075 -1.14992 D27 1.09525 -0.00027 0.00000 -0.00385 -0.00317 1.09208 D28 -3.09131 -0.00011 0.00000 -0.02013 -0.01958 -3.11089 D29 2.95403 0.00002 0.00000 -0.01347 -0.01333 2.94069 D30 0.08273 -0.00016 0.00000 -0.03683 -0.03749 0.04524 D31 -0.61558 0.00015 0.00000 0.01761 0.01766 -0.59792 D32 2.79631 -0.00002 0.00000 -0.00575 -0.00650 2.78981 D33 1.12930 0.00007 0.00000 -0.00014 -0.00018 1.12912 D34 -1.74199 -0.00011 0.00000 -0.02350 -0.02434 -1.76634 D35 2.75324 -0.00036 0.00000 0.09558 0.09558 2.84882 D36 -1.52974 -0.00052 0.00000 0.09336 0.09347 -1.43627 D37 0.56523 -0.00044 0.00000 0.07552 0.07547 0.64070 D38 -0.80533 -0.00005 0.00000 0.12626 0.12610 -0.67923 D39 1.19488 -0.00021 0.00000 0.12404 0.12399 1.31887 D40 -2.99334 -0.00013 0.00000 0.10620 0.10599 -2.88735 D41 0.97312 -0.00032 0.00000 0.10630 0.10622 1.07934 D42 2.97333 -0.00049 0.00000 0.10407 0.10411 3.07744 D43 -1.21489 -0.00041 0.00000 0.08624 0.08611 -1.12879 D44 -1.01672 0.00032 0.00000 0.04074 0.04047 -0.97626 D45 3.01733 0.00050 0.00000 0.04441 0.04434 3.06167 D46 0.90600 0.00181 0.00000 0.08715 0.08742 0.99342 D47 -3.13375 -0.00015 0.00000 0.03403 0.03363 -3.10012 D48 0.90030 0.00003 0.00000 0.03770 0.03750 0.93781 D49 -1.21102 0.00134 0.00000 0.08044 0.08058 -1.13044 D50 1.09499 0.00016 0.00000 0.02984 0.02889 1.12387 D51 -1.15415 0.00034 0.00000 0.03351 0.03276 -1.12139 D52 3.01771 0.00165 0.00000 0.07625 0.07584 3.09355 D53 0.02965 -0.00023 0.00000 -0.12204 -0.12175 -0.09210 D54 2.21014 -0.00010 0.00000 -0.15814 -0.15819 2.05195 D55 -2.04086 -0.00023 0.00000 -0.15731 -0.15698 -2.19784 D56 -2.15029 -0.00010 0.00000 -0.14823 -0.14798 -2.29826 D57 0.03020 0.00002 0.00000 -0.18434 -0.18442 -0.15421 D58 2.06239 -0.00011 0.00000 -0.18351 -0.18321 1.87918 D59 2.10608 -0.00037 0.00000 -0.15196 -0.15200 1.95408 D60 -1.99662 -0.00024 0.00000 -0.18807 -0.18844 -2.18506 D61 0.03557 -0.00038 0.00000 -0.18724 -0.18723 -0.15167 D62 -0.13032 -0.00025 0.00000 0.04377 0.04333 -0.08699 D63 3.02624 -0.00038 0.00000 0.05509 0.05455 3.08079 D64 0.14891 0.00021 0.00000 -0.03316 -0.03345 0.11546 D65 -3.00173 0.00036 0.00000 -0.02170 -0.02185 -3.02358 D66 0.03112 0.00073 0.00000 -0.02518 -0.02512 0.00600 D67 -1.76697 0.00028 0.00000 -0.01282 -0.01272 -1.77969 D68 1.83419 0.00073 0.00000 0.05732 0.05742 1.89161 D69 1.82368 0.00009 0.00000 -0.06224 -0.06257 1.76111 D70 0.02558 -0.00035 0.00000 -0.04988 -0.05017 -0.02458 D71 -2.65644 0.00009 0.00000 0.02026 0.01997 -2.63646 D72 -1.77136 -0.00021 0.00000 -0.06752 -0.06756 -1.83892 D73 2.71373 -0.00066 0.00000 -0.05515 -0.05516 2.65857 D74 0.03171 -0.00021 0.00000 0.01499 0.01498 0.04669 D75 -1.85974 0.00003 0.00000 -0.05765 -0.05801 -1.91775 D76 1.26506 0.00017 0.00000 -0.07053 -0.07093 1.19413 D77 0.05834 0.00028 0.00000 -0.03622 -0.03602 0.02232 D78 -3.10005 0.00042 0.00000 -0.04910 -0.04893 3.13420 D79 2.78104 0.00034 0.00000 -0.02816 -0.02838 2.75267 D80 -0.37734 0.00049 0.00000 -0.04104 -0.04129 -0.41863 D81 1.82415 0.00019 0.00000 0.04456 0.04497 1.86912 D82 -1.30728 0.00002 0.00000 0.03166 0.03196 -1.27532 D83 -0.11111 0.00010 0.00000 0.01131 0.01157 -0.09954 D84 3.04064 -0.00007 0.00000 -0.00159 -0.00143 3.03920 D85 -2.83001 0.00047 0.00000 0.06995 0.06947 -2.76054 D86 0.32174 0.00029 0.00000 0.05705 0.05647 0.37820 Item Value Threshold Converged? Maximum Force 0.004526 0.000450 NO RMS Force 0.000730 0.000300 NO Maximum Displacement 0.370583 0.001800 NO RMS Displacement 0.070472 0.001200 NO Predicted change in Energy=-1.685331D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.228909 -2.428630 0.153649 2 6 0 -0.873042 -2.592468 0.343477 3 6 0 -1.868002 -0.054405 0.255600 4 6 0 -2.742100 -1.127954 0.071977 5 1 0 -2.849555 -3.237690 -0.219638 6 1 0 -3.735896 -1.004157 -0.345953 7 1 0 -2.193629 0.953342 0.014598 8 1 0 -0.443820 -3.586525 0.239168 9 6 0 -0.722518 -0.191606 1.230440 10 1 0 0.038038 0.579167 1.067208 11 1 0 -1.145005 0.014111 2.223332 12 6 0 -0.101034 -1.627058 1.230523 13 1 0 0.947053 -1.595219 0.912654 14 1 0 -0.090889 -2.031225 2.250342 15 8 0 -1.710037 -1.672278 -3.131501 16 6 0 -0.530644 -0.405656 -1.602522 17 6 0 -0.049708 -1.693153 -1.508159 18 1 0 -0.010712 0.511651 -1.353136 19 1 0 0.939860 -1.993039 -1.186830 20 6 0 -1.576227 -0.361253 -2.642826 21 8 0 -2.259700 0.540769 -3.048524 22 6 0 -0.740485 -2.498537 -2.544465 23 8 0 -0.576230 -3.636848 -2.891439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378859 0.000000 3 C 2.403663 2.727533 0.000000 4 C 1.400640 2.389956 1.396522 0.000000 5 H 1.085874 2.154068 3.364908 2.132504 0.000000 6 H 2.133011 3.345740 2.180120 1.085183 2.406289 7 H 3.385013 3.798010 1.086125 2.153116 4.248512 8 H 2.129455 1.087778 3.808469 3.369661 2.473812 9 C 2.903958 2.563884 1.510388 2.509482 3.988188 10 H 3.875627 3.378332 2.166359 3.410853 4.956063 11 H 3.380151 3.225224 2.097472 2.912620 4.409966 12 C 2.515954 1.521468 2.558494 2.926869 3.500209 13 H 3.370074 2.152026 3.275724 3.812470 4.288826 14 H 3.020791 2.136092 3.323394 3.548251 3.894431 15 O 3.410793 3.690904 3.756982 3.409357 3.496850 16 C 3.171856 2.947252 2.316144 2.866392 3.912817 17 C 2.837508 2.217025 3.017041 3.172579 3.447466 18 H 3.979455 3.641108 2.521503 3.489948 4.837500 19 H 3.468101 2.446992 3.704456 3.986201 4.104178 20 C 3.538406 3.793520 2.929191 3.052417 3.970781 21 O 4.367172 4.821376 3.380073 3.571397 4.756814 22 C 3.082226 2.892508 3.883998 3.568015 3.224801 23 O 3.669291 3.412258 4.940286 4.446052 3.530701 6 7 8 9 10 6 H 0.000000 7 H 2.518013 0.000000 8 H 4.224779 4.870591 0.000000 9 C 3.496528 2.225611 3.547642 0.000000 10 H 4.329725 2.495662 4.274439 1.095071 0.000000 11 H 3.788247 2.619213 4.170509 1.098476 1.747999 12 C 4.010674 3.537780 2.222565 1.564214 2.216628 13 H 4.885024 4.143133 2.520597 2.204220 2.361811 14 H 4.591480 4.281087 2.566776 2.196213 2.868898 15 O 3.508528 4.126219 4.077873 4.711062 5.074833 16 C 3.494398 2.688396 3.676586 2.847509 2.901850 17 C 3.925993 3.730834 2.606402 3.194877 3.435645 18 H 4.145973 2.613602 4.417925 2.770579 2.421777 19 H 4.852593 4.465797 2.547006 3.442652 3.536979 20 C 3.217627 3.028406 4.471086 3.969860 4.153864 21 O 3.445264 3.091488 5.580403 4.605306 4.713844 22 C 4.004886 4.536066 3.003388 4.424043 4.808590 23 O 4.836739 5.668410 3.133810 5.374102 5.815754 11 12 13 14 15 11 H 0.000000 12 C 2.183799 0.000000 13 H 2.946952 1.095692 0.000000 14 H 2.301149 1.097034 1.748380 0.000000 15 O 5.642464 4.649536 4.839551 5.631581 0.000000 16 C 3.897538 3.114888 3.150359 4.204809 2.309345 17 C 4.247170 2.739960 2.619820 3.773899 2.322147 18 H 3.784877 3.355224 3.238831 4.411089 3.289351 19 H 4.472641 2.657254 2.136854 3.588600 3.302511 20 C 4.899627 4.333738 4.531120 5.379416 1.405524 21 O 5.414091 5.260186 5.525997 6.276693 2.281796 22 C 5.404528 3.926691 3.951637 4.861123 1.402621 23 O 6.309824 4.610383 4.578183 5.408464 2.280938 16 17 18 19 20 16 C 0.000000 17 C 1.377626 0.000000 18 H 1.083501 2.210591 0.000000 19 H 2.203398 1.082787 2.684161 0.000000 20 C 1.475617 2.322001 2.208188 3.333668 0.000000 21 O 2.444643 3.499600 2.816582 4.485897 1.202236 22 C 2.304656 1.483154 3.318594 2.218616 2.296981 23 O 3.479078 2.443079 4.460519 2.811819 3.433850 21 22 23 21 O 0.000000 22 C 3.435036 0.000000 23 O 4.506798 1.201300 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 0.981180 -0.690331 1.487631 2 6 0 1.256789 -1.381187 0.326593 3 6 0 1.402386 1.341972 0.275226 4 6 0 1.019287 0.709517 1.459924 5 1 0 0.463125 -1.162242 2.317114 6 1 0 0.541941 1.242403 2.275887 7 1 0 1.261833 2.413430 0.166186 8 1 0 1.065680 -2.451539 0.293655 9 6 0 2.441074 0.691920 -0.607855 10 1 0 2.434826 1.119001 -1.616192 11 1 0 3.414903 0.962031 -0.177335 12 6 0 2.314324 -0.866843 -0.638773 13 1 0 2.087236 -1.216820 -1.651931 14 1 0 3.274324 -1.326469 -0.373013 15 8 0 -2.134375 0.075785 0.330095 16 6 0 -0.372390 0.655907 -1.045384 17 6 0 -0.398892 -0.720408 -0.991472 18 1 0 0.028376 1.276470 -1.838014 19 1 0 -0.039072 -1.405365 -1.748962 20 6 0 -1.479280 1.187504 -0.227066 21 8 0 -1.824233 2.313990 0.012534 22 6 0 -1.577956 -1.106852 -0.178936 23 8 0 -2.047931 -2.187038 0.056529 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200631 0.8361862 0.6392364 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 811.2972970319 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.53D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Endo\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 -0.003750 -0.007977 0.008529 Ang= -1.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.681023728 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0091 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 -0.009108630 0.001733391 -0.005425721 2 6 0.013174165 -0.003907980 0.005821793 3 6 -0.005190928 -0.004538990 -0.005387911 4 6 0.004232240 0.005796391 0.002240775 5 1 0.001654560 -0.003288337 0.001562758 6 1 -0.000263793 0.005043680 -0.000304281 7 1 -0.001420181 0.000381754 0.000473278 8 1 0.000197555 -0.000151505 -0.000151471 9 6 -0.000937585 -0.004088132 0.003547771 10 1 -0.000056514 -0.000734142 -0.001226888 11 1 0.000907314 0.000182154 0.000710529 12 6 -0.000647141 0.002248633 -0.001893271 13 1 -0.000034218 -0.000031344 0.002037192 14 1 -0.001407600 0.000472505 0.000120660 15 8 -0.002739364 -0.001908646 -0.000405803 16 6 -0.001126476 0.019722982 0.001870576 17 6 0.005133818 -0.012466648 -0.003707747 18 1 0.000298596 -0.001673649 0.001685287 19 1 -0.000663859 0.000810106 -0.000778770 20 6 -0.002042253 -0.007245979 0.000515504 21 8 0.002972344 -0.001103191 -0.000613344 22 6 -0.002224565 0.003882096 -0.000939029 23 8 -0.000707487 0.000864851 0.000248114 ------------------------------------------------------------------- Cartesian Forces: Max 0.019722982 RMS 0.004276558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009093869 RMS 0.001852170 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 --- -0.03138 -0.00391 0.00309 0.00565 0.00921 Eigenvalues --- 0.01209 0.01335 0.01841 0.02047 0.02161 Eigenvalues --- 0.02430 0.02601 0.02996 0.03287 0.03356 Eigenvalues --- 0.03483 0.03651 0.03812 0.03891 0.04039 Eigenvalues --- 0.04146 0.04389 0.04624 0.04806 0.05259 Eigenvalues --- 0.05682 0.06269 0.06631 0.06849 0.07241 Eigenvalues --- 0.07846 0.09316 0.10004 0.10456 0.11502 Eigenvalues --- 0.11984 0.15297 0.16036 0.18824 0.20168 Eigenvalues --- 0.21567 0.21716 0.22758 0.23805 0.25255 Eigenvalues --- 0.26430 0.26826 0.27967 0.28539 0.28853 Eigenvalues --- 0.28873 0.29007 0.29247 0.29280 0.29454 Eigenvalues --- 0.29547 0.29690 0.29834 0.30099 0.31937 Eigenvalues --- 0.34037 0.75231 0.76206 Eigenvectors required to have negative eigenvalues: R10 R6 D32 D5 D71 1 0.58704 0.51858 0.17296 -0.15578 -0.14567 D79 R2 D80 D6 D67 1 0.14175 0.13369 0.13029 -0.12016 0.11507 RFO step: Lambda0=3.582437217D-06 Lambda=-6.63288264D-03. 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)= 0.08597979 RMS(Int)= 0.00383394 Iteration 2 RMS(Cart)= 0.00471679 RMS(Int)= 0.00085377 Iteration 3 RMS(Cart)= 0.00001017 RMS(Int)= 0.00085372 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60567 0.00909 0.00000 0.04435 0.04493 2.65060 R2 2.64683 0.00457 0.00000 0.01081 0.01161 2.65844 R3 2.05200 0.00097 0.00000 0.00629 0.00629 2.05830 R4 2.05560 0.00023 0.00000 -0.00322 -0.00322 2.05238 R5 2.87516 -0.00031 0.00000 -0.01572 -0.01645 2.85870 R6 4.18957 0.00161 0.00000 0.14148 0.14209 4.33166 R7 2.63904 -0.00809 0.00000 -0.01663 -0.01639 2.62265 R8 2.05248 0.00067 0.00000 0.00249 0.00249 2.05497 R9 2.85422 0.00300 0.00000 0.00950 0.00937 2.86359 R10 4.37688 -0.00062 0.00000 -0.02509 -0.02554 4.35133 R11 2.05070 0.00094 0.00000 0.00506 0.00506 2.05576 R12 2.06938 -0.00038 0.00000 -0.00182 -0.00182 2.06757 R13 2.07582 0.00033 0.00000 0.00133 0.00133 2.07715 R14 2.95594 -0.00037 0.00000 -0.01672 -0.01783 2.93811 R15 2.07056 -0.00063 0.00000 -0.00180 -0.00180 2.06876 R16 2.07309 -0.00007 0.00000 0.00098 0.00098 2.07407 R17 2.65605 0.00020 0.00000 -0.02015 -0.02036 2.63569 R18 2.65057 -0.00084 0.00000 -0.01205 -0.01210 2.63847 R19 2.60333 0.00851 0.00000 0.07808 0.07852 2.68186 R20 2.04752 -0.00088 0.00000 -0.00628 -0.00628 2.04124 R21 2.78851 0.00102 0.00000 0.00861 0.00852 2.79703 R22 2.04617 -0.00106 0.00000 -0.00694 -0.00694 2.03923 R23 2.80275 0.00061 0.00000 0.00005 0.00023 2.80299 R24 2.27190 -0.00231 0.00000 -0.00011 -0.00011 2.27179 R25 2.27013 -0.00099 0.00000 0.00075 0.00075 2.27088 A1 2.06992 -0.00108 0.00000 0.00216 0.00118 2.07110 A2 2.11862 -0.00279 0.00000 -0.06756 -0.06753 2.05109 A3 2.05154 0.00409 0.00000 0.07478 0.07549 2.12702 A4 2.07532 0.00069 0.00000 -0.00918 -0.00931 2.06601 A5 2.09881 -0.00214 0.00000 -0.00675 -0.00709 2.09172 A6 1.77419 -0.00275 0.00000 -0.06503 -0.06529 1.70891 A7 2.02144 0.00145 0.00000 0.02806 0.02796 2.04941 A8 1.71537 0.00014 0.00000 0.00234 0.00160 1.71696 A9 1.61191 0.00278 0.00000 0.04005 0.03975 1.65166 A10 2.09028 -0.00130 0.00000 -0.01008 -0.00998 2.08029 A11 2.08257 -0.00052 0.00000 -0.03530 -0.03534 2.04723 A12 1.71059 0.00018 0.00000 -0.00908 -0.00899 1.70160 A13 2.04302 0.00148 0.00000 0.02704 0.02595 2.06897 A14 1.70703 0.00001 0.00000 -0.01052 -0.01060 1.69642 A15 1.63695 0.00078 0.00000 0.06851 0.06763 1.70458 A16 2.06788 0.00156 0.00000 0.00472 0.00327 2.07115 A17 2.05323 0.00429 0.00000 0.07619 0.07704 2.13027 A18 2.13666 -0.00581 0.00000 -0.07524 -0.07487 2.06179 A19 1.94613 -0.00060 0.00000 0.00383 0.00443 1.95056 A20 1.84906 -0.00035 0.00000 -0.00886 -0.00768 1.84138 A21 1.96570 0.00213 0.00000 0.01370 0.01091 1.97661 A22 1.84423 0.00047 0.00000 0.00433 0.00388 1.84811 A23 1.94978 -0.00124 0.00000 -0.00182 -0.00154 1.94825 A24 1.90141 -0.00047 0.00000 -0.01282 -0.01149 1.88992 A25 1.96131 -0.00007 0.00000 0.00292 0.00044 1.96175 A26 1.91205 0.00043 0.00000 0.00721 0.00839 1.92044 A27 1.88905 0.00028 0.00000 -0.00048 -0.00011 1.88894 A28 1.93197 0.00018 0.00000 -0.00316 -0.00341 1.92856 A29 1.91964 -0.00073 0.00000 -0.00138 0.00033 1.91997 A30 1.84580 -0.00009 0.00000 -0.00555 -0.00594 1.83986 A31 1.91575 -0.00096 0.00000 -0.00699 -0.00760 1.90815 A32 1.86331 0.00063 0.00000 0.02187 0.01893 1.88224 A33 1.53482 0.00060 0.00000 0.02650 0.02822 1.56304 A34 1.72327 -0.00017 0.00000 -0.05738 -0.05628 1.66698 A35 2.22426 -0.00051 0.00000 -0.02252 -0.02204 2.20221 A36 1.90052 -0.00323 0.00000 -0.02885 -0.02941 1.87110 A37 2.06782 0.00347 0.00000 0.05519 0.05563 2.12345 A38 1.88248 -0.00130 0.00000 -0.03852 -0.03990 1.84258 A39 1.55000 0.00022 0.00000 0.05171 0.05181 1.60181 A40 1.76229 0.00098 0.00000 -0.00764 -0.00805 1.75424 A41 2.21207 -0.00041 0.00000 -0.03281 -0.03146 2.18061 A42 1.87239 -0.00090 0.00000 -0.01385 -0.01471 1.85767 A43 2.07443 0.00152 0.00000 0.04423 0.04373 2.11816 A44 1.85929 0.00297 0.00000 0.02689 0.02630 1.88559 A45 2.12750 -0.00118 0.00000 -0.00572 -0.00544 2.12206 A46 2.29602 -0.00178 0.00000 -0.02096 -0.02069 2.27534 A47 1.86972 0.00210 0.00000 0.02147 0.02146 1.89118 A48 2.13155 -0.00155 0.00000 -0.01356 -0.01360 2.11794 A49 2.28191 -0.00054 0.00000 -0.00788 -0.00791 2.27399 D1 -2.96186 -0.00016 0.00000 0.02442 0.02364 -2.93822 D2 0.63523 -0.00054 0.00000 -0.01248 -0.01256 0.62267 D3 -1.10526 -0.00149 0.00000 -0.01760 -0.01753 -1.12279 D4 -0.13914 0.00138 0.00000 0.07205 0.07081 -0.06833 D5 -2.82523 0.00100 0.00000 0.03515 0.03461 -2.79063 D6 1.71746 0.00006 0.00000 0.03003 0.02964 1.74709 D7 -0.05699 0.00041 0.00000 -0.02368 -0.02319 -0.08018 D8 2.85028 -0.00021 0.00000 -0.00842 -0.00637 2.84392 D9 -2.89197 0.00015 0.00000 -0.04396 -0.04574 -2.93771 D10 0.01530 -0.00047 0.00000 -0.02870 -0.02892 -0.01362 D11 -0.52420 0.00100 0.00000 0.09800 0.09672 -0.42748 D12 -2.67942 0.00051 0.00000 0.09478 0.09466 -2.58476 D13 1.59908 0.00024 0.00000 0.09781 0.09734 1.69642 D14 3.05946 0.00079 0.00000 0.07117 0.07005 3.12951 D15 0.90424 0.00029 0.00000 0.06795 0.06800 0.97223 D16 -1.10045 0.00002 0.00000 0.07098 0.07067 -1.02978 D17 1.30759 -0.00095 0.00000 0.04490 0.04296 1.35054 D18 -0.84763 -0.00144 0.00000 0.04167 0.04090 -0.80673 D19 -2.85232 -0.00171 0.00000 0.04470 0.04357 -2.80875 D20 0.97164 0.00039 0.00000 0.09343 0.09175 1.06339 D21 -3.06954 -0.00027 0.00000 0.06974 0.06839 -3.00115 D22 -0.98933 0.00141 0.00000 0.12518 0.12386 -0.86546 D23 3.09962 0.00034 0.00000 0.06493 0.06444 -3.11913 D24 -0.94157 -0.00031 0.00000 0.04124 0.04108 -0.90049 D25 1.13865 0.00137 0.00000 0.09668 0.09656 1.23520 D26 -1.14992 0.00234 0.00000 0.10110 0.10107 -1.04885 D27 1.09208 0.00168 0.00000 0.07740 0.07770 1.16978 D28 -3.11089 0.00336 0.00000 0.13285 0.13318 -2.97771 D29 2.94069 0.00074 0.00000 0.02999 0.02941 2.97010 D30 0.04524 -0.00010 0.00000 -0.00810 -0.00783 0.03741 D31 -0.59792 0.00010 0.00000 -0.01562 -0.01469 -0.61261 D32 2.78981 -0.00074 0.00000 -0.05371 -0.05193 2.73788 D33 1.12912 0.00099 0.00000 0.05102 0.05015 1.17927 D34 -1.76634 0.00015 0.00000 0.01293 0.01292 -1.75342 D35 2.84882 0.00058 0.00000 0.11774 0.11665 2.96547 D36 -1.43627 0.00065 0.00000 0.11976 0.11908 -1.31719 D37 0.64070 0.00104 0.00000 0.10615 0.10622 0.74692 D38 -0.67923 -0.00065 0.00000 0.06551 0.06493 -0.61430 D39 1.31887 -0.00058 0.00000 0.06753 0.06735 1.38622 D40 -2.88735 -0.00019 0.00000 0.05392 0.05449 -2.83286 D41 1.07934 0.00001 0.00000 0.09450 0.09602 1.17536 D42 3.07744 0.00009 0.00000 0.09652 0.09845 -3.10730 D43 -1.12879 0.00047 0.00000 0.08291 0.08559 -1.04320 D44 -0.97626 -0.00067 0.00000 0.05700 0.05858 -0.91768 D45 3.06167 -0.00046 0.00000 0.06722 0.06730 3.12897 D46 0.99342 -0.00406 0.00000 0.00966 0.01009 1.00351 D47 -3.10012 0.00064 0.00000 0.07237 0.07359 -3.02653 D48 0.93781 0.00084 0.00000 0.08259 0.08231 1.02012 D49 -1.13044 -0.00275 0.00000 0.02503 0.02510 -1.10534 D50 1.12387 -0.00102 0.00000 0.03330 0.03497 1.15884 D51 -1.12139 -0.00081 0.00000 0.04352 0.04369 -1.07770 D52 3.09355 -0.00441 0.00000 -0.01405 -0.01352 3.08003 D53 -0.09210 0.00013 0.00000 -0.13106 -0.13174 -0.22384 D54 2.05195 0.00077 0.00000 -0.12194 -0.12305 1.92890 D55 -2.19784 0.00033 0.00000 -0.13143 -0.13212 -2.32996 D56 -2.29826 0.00024 0.00000 -0.14573 -0.14535 -2.44361 D57 -0.15421 0.00088 0.00000 -0.13661 -0.13665 -0.29087 D58 1.87918 0.00043 0.00000 -0.14610 -0.14572 1.73345 D59 1.95408 0.00068 0.00000 -0.14208 -0.14219 1.81188 D60 -2.18506 0.00131 0.00000 -0.13296 -0.13350 -2.31856 D61 -0.15167 0.00087 0.00000 -0.14246 -0.14257 -0.29424 D62 -0.08699 -0.00067 0.00000 -0.05452 -0.05517 -0.14216 D63 3.08079 -0.00098 0.00000 -0.06163 -0.06195 3.01883 D64 0.11546 0.00038 0.00000 0.02015 0.01925 0.13471 D65 -3.02358 -0.00013 0.00000 0.00597 0.00544 -3.01814 D66 0.00600 -0.00203 0.00000 -0.09588 -0.09531 -0.08931 D67 -1.77969 -0.00103 0.00000 -0.11695 -0.11656 -1.89626 D68 1.89161 -0.00187 0.00000 -0.12730 -0.12669 1.76492 D69 1.76111 -0.00093 0.00000 -0.05230 -0.05235 1.70876 D70 -0.02458 0.00007 0.00000 -0.07337 -0.07361 -0.09819 D71 -2.63646 -0.00078 0.00000 -0.08372 -0.08373 -2.72020 D72 -1.83892 -0.00079 0.00000 -0.02867 -0.02796 -1.86689 D73 2.65857 0.00021 0.00000 -0.04974 -0.04922 2.60935 D74 0.04669 -0.00063 0.00000 -0.06009 -0.05934 -0.01266 D75 -1.91775 0.00113 0.00000 0.08077 0.08119 -1.83657 D76 1.19413 0.00151 0.00000 0.08929 0.08920 1.28333 D77 0.02232 0.00079 0.00000 0.07174 0.07179 0.09410 D78 3.13420 0.00117 0.00000 0.08025 0.07980 -3.06918 D79 2.75267 -0.00007 0.00000 0.07204 0.07278 2.82545 D80 -0.41863 0.00031 0.00000 0.08055 0.08079 -0.33784 D81 1.86912 -0.00122 0.00000 -0.02438 -0.02496 1.84416 D82 -1.27532 -0.00066 0.00000 -0.00853 -0.00951 -1.28483 D83 -0.09954 0.00011 0.00000 0.02597 0.02662 -0.07292 D84 3.03920 0.00067 0.00000 0.04182 0.04207 3.08127 D85 -2.76054 -0.00005 0.00000 0.04223 0.04288 -2.71766 D86 0.37820 0.00052 0.00000 0.05808 0.05834 0.43654 Item Value Threshold Converged? Maximum Force 0.009094 0.000450 NO RMS Force 0.001852 0.000300 NO Maximum Displacement 0.414954 0.001800 NO RMS Displacement 0.085800 0.001200 NO Predicted change in Energy=-5.299495D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.182777 -2.438118 0.145615 2 6 0 -0.812106 -2.596262 0.397876 3 6 0 -1.846105 -0.058635 0.201895 4 6 0 -2.695882 -1.136666 -0.002680 5 1 0 -2.739231 -3.316182 -0.179543 6 1 0 -3.664775 -0.946592 -0.459364 7 1 0 -2.183048 0.940355 -0.064595 8 1 0 -0.384714 -3.591768 0.321302 9 6 0 -0.786368 -0.203015 1.275392 10 1 0 -0.061406 0.615773 1.242375 11 1 0 -1.319205 -0.094834 2.230680 12 6 0 -0.084766 -1.590435 1.262590 13 1 0 0.953703 -1.491826 0.930461 14 1 0 -0.028019 -1.991937 2.282488 15 8 0 -1.826822 -1.638292 -3.063567 16 6 0 -0.483516 -0.399828 -1.622668 17 6 0 -0.026826 -1.742818 -1.579297 18 1 0 0.086297 0.476520 -1.350437 19 1 0 0.982839 -2.045075 -1.347546 20 6 0 -1.570654 -0.339213 -2.625278 21 8 0 -2.198132 0.599662 -3.037606 22 6 0 -0.855864 -2.499566 -2.548906 23 8 0 -0.795814 -3.649910 -2.891211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402635 0.000000 3 C 2.403841 2.747201 0.000000 4 C 1.406785 2.416501 1.387849 0.000000 5 H 1.089204 2.136704 3.399232 2.187110 0.000000 6 H 2.187913 3.404995 2.129153 1.087861 2.559275 7 H 3.385006 3.821129 1.087442 2.140292 4.294259 8 H 2.143550 1.086075 3.825303 3.387327 2.422920 9 C 2.867409 2.549182 1.515349 2.480205 3.952507 10 H 3.876770 3.404982 2.173149 3.400246 4.965165 11 H 3.253342 3.142207 2.096402 2.822862 4.266466 12 C 2.523460 1.512761 2.563942 2.936791 3.479100 13 H 3.368821 2.149769 3.228586 3.783697 4.265928 14 H 3.067293 2.128795 3.372234 3.615381 3.894341 15 O 3.326450 3.732149 3.627523 3.221168 3.459103 16 C 3.188877 3.002481 2.302627 2.839341 3.959290 17 C 2.847260 2.292214 3.052685 3.158639 3.433937 18 H 3.985220 3.647700 2.535804 3.487025 4.872288 19 H 3.522093 2.563617 3.788091 4.020804 4.102895 20 C 3.529582 3.848263 2.854383 2.963122 4.026107 21 O 4.400141 4.892600 3.324402 3.531766 4.878027 22 C 3.004150 2.948693 3.808625 3.424388 3.134935 23 O 3.551678 3.453770 4.854654 4.274373 3.352817 6 7 8 9 10 6 H 0.000000 7 H 2.431446 0.000000 8 H 4.285463 4.891121 0.000000 9 C 3.442021 2.248016 3.543340 0.000000 10 H 4.280324 2.512945 4.319295 1.094109 0.000000 11 H 3.669268 2.661979 4.092376 1.099178 1.750362 12 C 4.024441 3.545294 2.231889 1.554780 2.206424 13 H 4.853785 4.092047 2.563628 2.192683 2.360023 14 H 4.672953 4.330276 2.555962 2.188511 2.807687 15 O 3.261655 3.971165 4.165703 4.687123 5.170942 16 C 3.431128 2.666851 3.738618 2.920480 3.068892 17 C 3.888817 3.760722 2.675627 3.331237 3.677768 18 H 4.109720 2.649238 4.423520 2.849261 2.600747 19 H 4.857556 4.536695 2.654716 3.661022 3.857234 20 C 3.073344 2.927357 4.546197 3.981065 4.260114 21 O 3.345038 2.992506 5.669113 4.608614 4.783733 22 C 3.829869 4.445928 3.106925 4.461415 4.970947 23 O 4.631711 5.566391 3.239232 5.407564 5.985144 11 12 13 14 15 11 H 0.000000 12 C 2.167454 0.000000 13 H 2.967872 1.094738 0.000000 14 H 2.295397 1.097550 1.744095 0.000000 15 O 5.537958 4.663977 4.868781 5.651642 0.000000 16 C 3.954704 3.146627 3.126743 4.241761 2.326898 17 C 4.347645 2.846560 2.706163 3.869813 2.335373 18 H 3.889252 3.336087 3.135167 4.393688 3.326750 19 H 4.680443 2.856448 2.344408 3.768529 3.317287 20 C 4.868601 4.346141 4.510452 5.403461 1.394750 21 O 5.386063 5.268257 5.482148 6.303109 2.268697 22 C 5.370462 3.993572 4.049205 4.928021 1.396219 23 O 6.256698 4.690532 4.724755 5.486852 2.267001 16 17 18 19 20 16 C 0.000000 17 C 1.419178 0.000000 18 H 1.080177 2.233972 0.000000 19 H 2.220974 1.079116 2.676235 0.000000 20 C 1.480125 2.334007 2.244131 3.326092 0.000000 21 O 2.437405 3.511189 2.842590 4.468726 1.202177 22 C 2.324964 1.483278 3.343812 2.242912 2.276814 23 O 3.502823 2.439152 4.492163 2.849913 3.410545 21 22 23 21 O 0.000000 22 C 3.412583 0.000000 23 O 4.477365 1.201695 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 0.960112 -0.775680 1.419123 2 6 0 1.350002 -1.396576 0.223356 3 6 0 1.302140 1.347509 0.345094 4 6 0 0.890329 0.628817 1.458655 5 1 0 0.483629 -1.396694 2.176534 6 1 0 0.347872 1.158215 2.238988 7 1 0 1.104283 2.415866 0.300410 8 1 0 1.219668 -2.471039 0.133358 9 6 0 2.469140 0.793501 -0.447034 10 1 0 2.604916 1.324254 -1.394103 11 1 0 3.363078 1.015070 0.152946 12 6 0 2.392428 -0.744958 -0.658226 13 1 0 2.193636 -0.978196 -1.709194 14 1 0 3.364705 -1.203355 -0.436493 15 8 0 -2.086226 0.052421 0.370624 16 6 0 -0.379721 0.682757 -1.080228 17 6 0 -0.424390 -0.735670 -1.068535 18 1 0 0.045826 1.300906 -1.857134 19 1 0 -0.111161 -1.370597 -1.882936 20 6 0 -1.488556 1.162796 -0.225349 21 8 0 -1.870061 2.280250 0.000441 22 6 0 -1.556162 -1.112691 -0.187025 23 8 0 -2.007262 -2.194327 0.078766 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2287786 0.8380798 0.6400069 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 811.2507743277 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.01D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Endo\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999763 -0.017289 0.006523 -0.011503 Ang= -2.49 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.680669620 A.U. after 14 cycles NFock= 14 Conv=0.69D-08 -V/T= 2.0093 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 0.007663398 -0.003227543 -0.001091483 2 6 -0.010308672 0.003357127 -0.001888330 3 6 0.003046684 -0.003528163 0.000551508 4 6 -0.003162230 -0.000444232 0.000482903 5 1 -0.002683151 0.004034860 -0.000570315 6 1 -0.000011164 -0.005126814 -0.000420899 7 1 0.000598735 -0.000117351 0.001482589 8 1 0.000912364 -0.000474270 0.000686924 9 6 -0.001721051 0.001369278 0.002149695 10 1 0.001083020 -0.000446204 -0.001306746 11 1 0.000669871 0.001385834 -0.000011197 12 6 0.003731211 0.001512327 -0.004483135 13 1 0.001338889 -0.000616797 0.000315725 14 1 -0.001339588 0.000543679 0.000158113 15 8 0.000851854 -0.000342138 0.001736442 16 6 0.005655525 -0.021389850 0.000980400 17 6 -0.011317949 0.024334254 -0.002330548 18 1 0.000065988 0.001481784 -0.001404373 19 1 0.000500741 -0.003547678 0.002026556 20 6 0.000567086 0.004784666 0.003079061 21 8 -0.000242257 0.001140593 -0.001284463 22 6 0.003557801 -0.003521424 0.001524385 23 8 0.000542896 -0.001161938 -0.000382815 ------------------------------------------------------------------- Cartesian Forces: Max 0.024334254 RMS 0.004875079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015687298 RMS 0.001994168 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 --- -0.03145 -0.00247 0.00311 0.00571 0.00851 Eigenvalues --- 0.01211 0.01362 0.01831 0.02035 0.02168 Eigenvalues --- 0.02479 0.02670 0.03042 0.03324 0.03410 Eigenvalues --- 0.03496 0.03657 0.03809 0.03894 0.04088 Eigenvalues --- 0.04215 0.04399 0.04616 0.04839 0.05562 Eigenvalues --- 0.05703 0.06486 0.06819 0.06953 0.07294 Eigenvalues --- 0.07927 0.09375 0.10025 0.10460 0.11535 Eigenvalues --- 0.11993 0.15239 0.16591 0.18769 0.20256 Eigenvalues --- 0.21559 0.21707 0.23007 0.23740 0.25233 Eigenvalues --- 0.26419 0.27088 0.27938 0.28539 0.28858 Eigenvalues --- 0.28875 0.29008 0.29245 0.29281 0.29454 Eigenvalues --- 0.29549 0.29693 0.29839 0.30144 0.31934 Eigenvalues --- 0.34341 0.75229 0.76215 Eigenvectors required to have negative eigenvalues: R10 R6 D32 D5 D79 1 0.58607 0.52221 0.16807 -0.15527 0.14835 D71 D80 R2 D6 D34 1 -0.14477 0.13721 0.13339 -0.11738 0.11471 RFO step: Lambda0=2.152806637D-05 Lambda=-4.53952742D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08331445 RMS(Int)= 0.00320731 Iteration 2 RMS(Cart)= 0.00393416 RMS(Int)= 0.00092172 Iteration 3 RMS(Cart)= 0.00000730 RMS(Int)= 0.00092171 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00092171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65060 -0.00568 0.00000 -0.01886 -0.01885 2.63175 R2 2.65844 -0.00415 0.00000 -0.01685 -0.01696 2.64148 R3 2.05830 -0.00171 0.00000 -0.00475 -0.00475 2.05355 R4 2.05238 0.00074 0.00000 0.00434 0.00434 2.05672 R5 2.85870 0.00015 0.00000 0.00634 0.00636 2.86507 R6 4.33166 -0.00225 0.00000 -0.06696 -0.06672 4.26494 R7 2.62265 0.00359 0.00000 -0.00313 -0.00327 2.61938 R8 2.05497 -0.00065 0.00000 0.00044 0.00044 2.05540 R9 2.86359 -0.00174 0.00000 0.00569 0.00578 2.86937 R10 4.35133 -0.00030 0.00000 -0.03337 -0.03375 4.31758 R11 2.05576 -0.00070 0.00000 -0.00294 -0.00294 2.05282 R12 2.06757 0.00042 0.00000 0.00039 0.00039 2.06796 R13 2.07715 -0.00020 0.00000 -0.00128 -0.00128 2.07586 R14 2.93811 -0.00261 0.00000 0.00250 0.00292 2.94103 R15 2.06876 0.00111 0.00000 0.00280 0.00280 2.07156 R16 2.07407 -0.00012 0.00000 0.00029 0.00029 2.07436 R17 2.63569 0.00023 0.00000 0.01423 0.01450 2.65019 R18 2.63847 -0.00080 0.00000 0.00560 0.00602 2.64449 R19 2.68186 -0.01569 0.00000 -0.09211 -0.09264 2.58922 R20 2.04124 0.00088 0.00000 0.00410 0.00410 2.04534 R21 2.79703 -0.00177 0.00000 0.00012 -0.00016 2.79688 R22 2.03923 0.00190 0.00000 0.00988 0.00988 2.04912 R23 2.80299 -0.00185 0.00000 -0.01207 -0.01205 2.79094 R24 2.27179 0.00145 0.00000 -0.00036 -0.00036 2.27143 R25 2.27088 0.00125 0.00000 0.00068 0.00068 2.27155 A1 2.07110 0.00005 0.00000 -0.00348 -0.00431 2.06678 A2 2.05109 0.00453 0.00000 0.08111 0.08159 2.13268 A3 2.12702 -0.00451 0.00000 -0.07155 -0.07162 2.05540 A4 2.06601 -0.00056 0.00000 0.00593 0.00549 2.07150 A5 2.09172 0.00268 0.00000 0.02949 0.02841 2.12013 A6 1.70891 0.00104 0.00000 -0.00966 -0.00843 1.70048 A7 2.04941 -0.00178 0.00000 -0.01943 -0.01859 2.03081 A8 1.71696 0.00089 0.00000 0.01431 0.01477 1.73173 A9 1.65166 -0.00275 0.00000 -0.04336 -0.04521 1.60646 A10 2.08029 0.00041 0.00000 0.00572 0.00539 2.08569 A11 2.04723 0.00205 0.00000 -0.00768 -0.00867 2.03856 A12 1.70160 0.00003 0.00000 0.02734 0.02699 1.72859 A13 2.06897 -0.00227 0.00000 -0.00795 -0.00690 2.06207 A14 1.69642 0.00067 0.00000 0.00580 0.00651 1.70293 A15 1.70458 -0.00116 0.00000 -0.01062 -0.01121 1.69337 A16 2.07115 -0.00175 0.00000 -0.00426 -0.00495 2.06620 A17 2.13027 -0.00432 0.00000 -0.07942 -0.07938 2.05089 A18 2.06179 0.00596 0.00000 0.08730 0.08770 2.14948 A19 1.95056 0.00065 0.00000 0.01041 0.01226 1.96282 A20 1.84138 0.00076 0.00000 0.00522 0.00544 1.84681 A21 1.97661 -0.00212 0.00000 -0.02214 -0.02574 1.95087 A22 1.84811 -0.00032 0.00000 0.00390 0.00331 1.85142 A23 1.94825 0.00016 0.00000 -0.00231 -0.00149 1.94676 A24 1.88992 0.00106 0.00000 0.00722 0.00853 1.89845 A25 1.96175 -0.00021 0.00000 -0.01421 -0.01768 1.94406 A26 1.92044 -0.00007 0.00000 -0.00236 -0.00194 1.91849 A27 1.88894 0.00019 0.00000 0.00987 0.01157 1.90051 A28 1.92856 0.00080 0.00000 0.01732 0.01862 1.94718 A29 1.91997 -0.00081 0.00000 -0.00974 -0.00893 1.91104 A30 1.83986 0.00009 0.00000 -0.00017 -0.00069 1.83917 A31 1.90815 -0.00118 0.00000 -0.00974 -0.00999 1.89816 A32 1.88224 0.00006 0.00000 -0.01479 -0.01726 1.86497 A33 1.56304 0.00032 0.00000 0.03342 0.03399 1.59704 A34 1.66698 -0.00111 0.00000 -0.04296 -0.04193 1.62505 A35 2.20221 0.00016 0.00000 0.02137 0.02109 2.22330 A36 1.87110 0.00233 0.00000 0.00070 0.00045 1.87156 A37 2.12345 -0.00237 0.00000 -0.01555 -0.01505 2.10840 A38 1.84258 0.00172 0.00000 0.02558 0.02306 1.86564 A39 1.60181 -0.00083 0.00000 -0.05279 -0.05244 1.54936 A40 1.75424 -0.00232 0.00000 0.00206 0.00194 1.75618 A41 2.18061 0.00019 0.00000 0.03883 0.03884 2.21945 A42 1.85767 0.00307 0.00000 0.03514 0.03567 1.89334 A43 2.11816 -0.00268 0.00000 -0.06059 -0.06146 2.05669 A44 1.88559 -0.00203 0.00000 -0.01053 -0.01156 1.87402 A45 2.12206 0.00080 0.00000 0.00494 0.00531 2.12737 A46 2.27534 0.00123 0.00000 0.00608 0.00644 2.28178 A47 1.89118 -0.00223 0.00000 -0.02289 -0.02343 1.86775 A48 2.11794 0.00152 0.00000 0.01250 0.01273 2.13067 A49 2.27399 0.00071 0.00000 0.01026 0.01051 2.28450 D1 -2.93822 -0.00049 0.00000 0.00985 0.01044 -2.92778 D2 0.62267 -0.00094 0.00000 -0.02727 -0.02811 0.59456 D3 -1.12279 0.00102 0.00000 0.02253 0.02425 -1.09854 D4 -0.06833 -0.00092 0.00000 0.02220 0.02289 -0.04543 D5 -2.79063 -0.00137 0.00000 -0.01492 -0.01566 -2.80629 D6 1.74709 0.00058 0.00000 0.03488 0.03671 1.78380 D7 -0.08018 0.00039 0.00000 -0.02355 -0.02370 -0.10388 D8 2.84392 0.00057 0.00000 0.00699 0.00525 2.84917 D9 -2.93771 -0.00066 0.00000 -0.06182 -0.06007 -2.99778 D10 -0.01362 -0.00049 0.00000 -0.03127 -0.03111 -0.04473 D11 -0.42748 0.00070 0.00000 0.11793 0.11851 -0.30897 D12 -2.58476 -0.00014 0.00000 0.10736 0.10844 -2.47632 D13 1.69642 -0.00032 0.00000 0.10336 0.10388 1.80029 D14 3.12951 -0.00002 0.00000 0.07533 0.07547 -3.07820 D15 0.97223 -0.00086 0.00000 0.06476 0.06540 1.03763 D16 -1.02978 -0.00104 0.00000 0.06076 0.06084 -0.96894 D17 1.35054 0.00081 0.00000 0.08646 0.08573 1.43628 D18 -0.80673 -0.00003 0.00000 0.07588 0.07566 -0.73108 D19 -2.80875 -0.00021 0.00000 0.07188 0.07110 -2.73765 D20 1.06339 0.00097 0.00000 0.09506 0.09615 1.15955 D21 -3.00115 0.00129 0.00000 0.12322 0.12343 -2.87772 D22 -0.86546 -0.00202 0.00000 0.04857 0.04923 -0.81624 D23 -3.11913 0.00087 0.00000 0.10234 0.10335 -3.01578 D24 -0.90049 0.00119 0.00000 0.13049 0.13063 -0.76986 D25 1.23520 -0.00212 0.00000 0.05585 0.05642 1.29162 D26 -1.04885 -0.00139 0.00000 0.07569 0.07720 -0.97165 D27 1.16978 -0.00107 0.00000 0.10385 0.10448 1.27426 D28 -2.97771 -0.00438 0.00000 0.02920 0.03027 -2.94744 D29 2.97010 -0.00032 0.00000 0.01105 0.01093 2.98103 D30 0.03741 0.00076 0.00000 0.00218 0.00193 0.03934 D31 -0.61261 -0.00042 0.00000 -0.01481 -0.01461 -0.62722 D32 2.73788 0.00066 0.00000 -0.02367 -0.02362 2.71426 D33 1.17927 -0.00123 0.00000 -0.01371 -0.01482 1.16445 D34 -1.75342 -0.00014 0.00000 -0.02257 -0.02382 -1.77724 D35 2.96547 -0.00111 0.00000 0.09319 0.09281 3.05828 D36 -1.31719 -0.00074 0.00000 0.10584 0.10601 -1.21118 D37 0.74692 -0.00012 0.00000 0.10587 0.10578 0.85269 D38 -0.61430 -0.00052 0.00000 0.07105 0.07082 -0.54348 D39 1.38622 -0.00016 0.00000 0.08370 0.08402 1.47024 D40 -2.83286 0.00046 0.00000 0.08373 0.08379 -2.74907 D41 1.17536 -0.00102 0.00000 0.06953 0.07015 1.24551 D42 -3.10730 -0.00065 0.00000 0.08218 0.08335 -3.02395 D43 -1.04320 -0.00003 0.00000 0.08221 0.08312 -0.96008 D44 -0.91768 0.00009 0.00000 0.10430 0.10356 -0.81412 D45 3.12897 -0.00023 0.00000 0.07137 0.07141 -3.08281 D46 1.00351 0.00218 0.00000 0.08555 0.08572 1.08923 D47 -3.02653 -0.00050 0.00000 0.09090 0.08987 -2.93665 D48 1.02012 -0.00081 0.00000 0.05797 0.05772 1.07784 D49 -1.10534 0.00160 0.00000 0.07215 0.07203 -1.03331 D50 1.15884 0.00196 0.00000 0.10017 0.09806 1.25690 D51 -1.07770 0.00164 0.00000 0.06724 0.06591 -1.01179 D52 3.08003 0.00405 0.00000 0.08142 0.08021 -3.12294 D53 -0.22384 -0.00048 0.00000 -0.14805 -0.14628 -0.37012 D54 1.92890 -0.00013 0.00000 -0.14852 -0.14796 1.78095 D55 -2.32996 -0.00002 0.00000 -0.14434 -0.14324 -2.47320 D56 -2.44361 0.00024 0.00000 -0.14208 -0.14083 -2.58444 D57 -0.29087 0.00060 0.00000 -0.14255 -0.14250 -0.43337 D58 1.73345 0.00070 0.00000 -0.13837 -0.13779 1.59566 D59 1.81188 -0.00010 0.00000 -0.14988 -0.14920 1.66268 D60 -2.31856 0.00025 0.00000 -0.15035 -0.15087 -2.46943 D61 -0.29424 0.00036 0.00000 -0.14617 -0.14616 -0.44040 D62 -0.14216 -0.00003 0.00000 -0.05176 -0.05118 -0.19335 D63 3.01883 -0.00034 0.00000 -0.07523 -0.07458 2.94425 D64 0.13471 0.00018 0.00000 0.03278 0.03266 0.16737 D65 -3.01814 0.00014 0.00000 0.02208 0.02181 -2.99633 D66 -0.08931 0.00064 0.00000 -0.10794 -0.10805 -0.19736 D67 -1.89626 0.00028 0.00000 -0.07696 -0.07542 -1.97168 D68 1.76492 -0.00011 0.00000 -0.08250 -0.08195 1.68297 D69 1.70876 0.00120 0.00000 -0.06482 -0.06606 1.64270 D70 -0.09819 0.00084 0.00000 -0.03384 -0.03343 -0.13162 D71 -2.72020 0.00045 0.00000 -0.03938 -0.03996 -2.76016 D72 -1.86689 0.00094 0.00000 -0.05448 -0.05518 -1.92206 D73 2.60935 0.00058 0.00000 -0.02351 -0.02255 2.58680 D74 -0.01266 0.00019 0.00000 -0.02905 -0.02907 -0.04173 D75 -1.83657 -0.00016 0.00000 0.08214 0.08358 -1.75299 D76 1.28333 0.00017 0.00000 0.10834 0.10974 1.39308 D77 0.09410 0.00001 0.00000 0.05070 0.05035 0.14446 D78 -3.06918 0.00034 0.00000 0.07690 0.07652 -2.99266 D79 2.82545 0.00046 0.00000 0.07137 0.07094 2.89639 D80 -0.33784 0.00079 0.00000 0.09756 0.09711 -0.24073 D81 1.84416 0.00153 0.00000 0.03713 0.03525 1.87941 D82 -1.28483 0.00158 0.00000 0.04911 0.04742 -1.23741 D83 -0.07292 -0.00039 0.00000 -0.00211 -0.00223 -0.07516 D84 3.08127 -0.00034 0.00000 0.00988 0.00994 3.09121 D85 -2.71766 -0.00171 0.00000 -0.04209 -0.04087 -2.75853 D86 0.43654 -0.00166 0.00000 -0.03010 -0.02870 0.40784 Item Value Threshold Converged? Maximum Force 0.015687 0.000450 NO RMS Force 0.001994 0.000300 NO Maximum Displacement 0.362792 0.001800 NO RMS Displacement 0.083389 0.001200 NO Predicted change in Energy=-3.464355D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.163838 -2.464631 0.156779 2 6 0 -0.799049 -2.585648 0.406195 3 6 0 -1.864498 -0.092347 0.160849 4 6 0 -2.694648 -1.185436 -0.032365 5 1 0 -2.777995 -3.314749 -0.127841 6 1 0 -3.675564 -1.112388 -0.493377 7 1 0 -2.209184 0.899044 -0.124401 8 1 0 -0.343904 -3.572895 0.353914 9 6 0 -0.837513 -0.200876 1.273991 10 1 0 -0.167405 0.663510 1.310340 11 1 0 -1.409335 -0.182177 2.211739 12 6 0 -0.043071 -1.537023 1.198360 13 1 0 0.953619 -1.389291 0.766517 14 1 0 0.132774 -1.916600 2.213227 15 8 0 -1.861454 -1.563908 -3.005949 16 6 0 -0.423988 -0.423090 -1.581474 17 6 0 -0.068001 -1.745964 -1.556999 18 1 0 0.177982 0.425107 -1.282031 19 1 0 0.912021 -2.156720 -1.341032 20 6 0 -1.490635 -0.274783 -2.596757 21 8 0 -2.006151 0.709697 -3.054811 22 6 0 -0.930018 -2.480355 -2.505065 23 8 0 -0.933337 -3.637137 -2.831833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392660 0.000000 3 C 2.391098 2.722485 0.000000 4 C 1.397811 2.397128 1.386118 0.000000 5 H 1.086691 2.175548 3.361799 2.133081 0.000000 6 H 2.129925 3.354708 2.179095 1.086308 2.406167 7 H 3.375711 3.796457 1.087673 2.142243 4.252012 8 H 2.139923 1.088369 3.803116 3.372709 2.494699 9 C 2.851646 2.538048 1.518407 2.474849 3.927698 10 H 3.886092 3.431251 2.184669 3.407113 4.970925 11 H 3.162552 3.067427 2.102711 2.773908 4.142448 12 C 2.538307 1.516128 2.545803 2.944344 3.521211 13 H 3.353606 2.152429 3.160804 3.740270 4.293275 14 H 3.131093 2.140393 3.395475 3.683965 3.988483 15 O 3.302360 3.716905 3.492006 3.111214 3.491274 16 C 3.196325 2.961108 2.284765 2.852509 4.002011 17 C 2.801079 2.256907 2.985440 3.088361 3.442041 18 H 3.988092 3.587387 2.553701 3.522431 4.904741 19 H 3.434989 2.482850 3.771782 3.957785 4.053280 20 C 3.581982 3.851767 2.788807 2.975742 4.122406 21 O 4.518355 4.928991 3.317199 3.633282 5.035778 22 C 2.933935 2.916107 3.699045 3.302269 3.124488 23 O 3.438125 3.407124 4.731674 4.117047 3.289114 6 7 8 9 10 6 H 0.000000 7 H 2.516401 0.000000 8 H 4.227523 4.868911 0.000000 9 C 3.465397 2.246509 3.529973 0.000000 10 H 4.326014 2.506555 4.346612 1.094317 0.000000 11 H 3.649486 2.695617 4.010440 1.098500 1.752169 12 C 4.029553 3.517977 2.224493 1.556325 2.206885 13 H 4.805554 4.004189 2.573312 2.208623 2.401339 14 H 4.740876 4.344781 2.535267 2.183422 2.749961 15 O 3.131753 3.806621 4.198531 4.606972 5.144078 16 C 3.497404 2.656694 3.697758 2.893797 3.099859 17 C 3.814082 3.692298 2.658080 3.315712 3.746609 18 H 4.223231 2.695048 4.351173 2.820697 2.626122 19 H 4.780699 4.534291 2.540815 3.704664 4.018536 20 C 3.146379 2.829615 4.571541 3.926158 4.230453 21 O 3.559196 2.943531 5.720407 4.575301 4.736841 22 C 3.668276 4.327143 3.116238 4.414278 5.002278 23 O 4.400289 5.434603 3.240454 5.354892 6.019952 11 12 13 14 15 11 H 0.000000 12 C 2.174678 0.000000 13 H 3.021480 1.096222 0.000000 14 H 2.320846 1.097705 1.744939 0.000000 15 O 5.416443 4.580769 4.710268 5.598315 0.000000 16 C 3.926502 3.018845 2.888670 4.115862 2.323123 17 C 4.295112 2.763381 2.563133 3.779422 2.312806 18 H 3.885203 3.170356 2.844329 4.207431 3.329771 19 H 4.680779 2.782936 2.243311 3.646593 3.288698 20 C 4.810074 4.253422 4.304430 5.335444 1.402422 21 O 5.374772 5.195276 5.269586 6.262959 2.278729 22 C 5.268739 3.923252 3.929601 4.869254 1.399404 23 O 6.131961 4.630930 4.643441 5.435943 2.278156 16 17 18 19 20 16 C 0.000000 17 C 1.370154 0.000000 18 H 1.082346 2.202196 0.000000 19 H 2.201864 1.084345 2.684795 0.000000 20 C 1.480043 2.295508 2.236656 3.300194 0.000000 21 O 2.440730 3.468449 2.827397 4.434987 1.201986 22 C 2.311153 1.476900 3.341435 2.202912 2.277553 23 O 3.486106 2.439374 4.487622 2.796332 3.416324 21 22 23 21 O 0.000000 22 C 3.411263 0.000000 23 O 4.482813 1.202054 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 0.994899 -0.894634 1.347782 2 6 0 1.401826 -1.366487 0.102284 3 6 0 1.198203 1.322540 0.475911 4 6 0 0.829745 0.483197 1.515654 5 1 0 0.579211 -1.550652 2.107875 6 1 0 0.257387 0.818797 2.375796 7 1 0 0.941156 2.378349 0.523087 8 1 0 1.338619 -2.434403 -0.097982 9 6 0 2.419425 0.917975 -0.330628 10 1 0 2.597200 1.582349 -1.181824 11 1 0 3.278573 1.047999 0.341429 12 6 0 2.351060 -0.572428 -0.773541 13 1 0 2.056542 -0.667136 -1.825203 14 1 0 3.351488 -1.019716 -0.710028 15 8 0 -2.037286 0.010868 0.403588 16 6 0 -0.371721 0.698951 -1.062473 17 6 0 -0.394135 -0.670968 -1.074325 18 1 0 0.057008 1.355681 -1.808375 19 1 0 -0.087598 -1.324157 -1.883759 20 6 0 -1.498229 1.148577 -0.214331 21 8 0 -1.947891 2.247114 -0.025148 22 6 0 -1.489282 -1.128881 -0.195574 23 8 0 -1.892366 -2.234752 0.048364 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2303994 0.8586132 0.6557853 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.6946630242 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.23D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Endo\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999495 -0.027532 0.000454 -0.015885 Ang= -3.64 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679652413 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0090 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 0.000230972 -0.001014684 0.002622808 2 6 0.000945706 -0.005248751 -0.001416890 3 6 -0.002530594 0.004775564 0.001870755 4 6 -0.005306965 0.000220368 0.002590826 5 1 0.004429040 -0.002843190 -0.000335063 6 1 0.000751226 0.004929891 -0.001299575 7 1 0.000083855 -0.000128344 0.001219125 8 1 -0.000289557 0.000135739 0.000445191 9 6 0.001388814 -0.003018666 -0.001159386 10 1 0.000606860 -0.000314899 -0.002179179 11 1 0.000819710 0.000360179 0.000378971 12 6 -0.001814239 0.003138890 0.000892641 13 1 -0.000043494 0.000458275 0.001352271 14 1 -0.001572615 -0.000199355 0.000080864 15 8 0.001167286 0.000165163 -0.001596291 16 6 -0.007712455 0.016039341 -0.002418268 17 6 0.014175538 -0.021856104 -0.000689693 18 1 -0.000048718 -0.000228204 -0.001475755 19 1 -0.001266229 0.001442841 0.002289049 20 6 -0.000113394 0.002891114 -0.000251002 21 8 -0.000667960 -0.001075838 0.000658698 22 6 -0.003714621 0.000192481 -0.001211240 23 8 0.000481834 0.001178188 -0.000368856 ------------------------------------------------------------------- Cartesian Forces: Max 0.021856104 RMS 0.004245377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016985344 RMS 0.002023526 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 --- -0.03129 -0.00270 0.00309 0.00570 0.00881 Eigenvalues --- 0.01243 0.01344 0.01877 0.02113 0.02162 Eigenvalues --- 0.02502 0.02648 0.03025 0.03313 0.03388 Eigenvalues --- 0.03510 0.03707 0.03798 0.03910 0.04085 Eigenvalues --- 0.04228 0.04392 0.04586 0.04843 0.05616 Eigenvalues --- 0.05747 0.06538 0.06835 0.07097 0.07347 Eigenvalues --- 0.07987 0.09350 0.10045 0.10494 0.11564 Eigenvalues --- 0.12003 0.15160 0.16809 0.18500 0.20311 Eigenvalues --- 0.21568 0.21764 0.23111 0.23580 0.25200 Eigenvalues --- 0.26423 0.27190 0.27879 0.28539 0.28855 Eigenvalues --- 0.28859 0.29002 0.29235 0.29280 0.29449 Eigenvalues --- 0.29541 0.29696 0.29835 0.30185 0.31900 Eigenvalues --- 0.34694 0.75226 0.76215 Eigenvectors required to have negative eigenvalues: R10 R6 D32 D5 D79 1 -0.58484 -0.51705 -0.16637 0.15697 -0.15324 D71 D80 R2 D34 D6 1 0.15032 -0.14375 -0.13258 -0.11631 0.11495 RFO step: Lambda0=8.199401963D-05 Lambda=-4.46892593D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07684928 RMS(Int)= 0.00291463 Iteration 2 RMS(Cart)= 0.00373286 RMS(Int)= 0.00078849 Iteration 3 RMS(Cart)= 0.00000653 RMS(Int)= 0.00078848 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63175 -0.00012 0.00000 0.00030 0.00043 2.63218 R2 2.64148 0.00825 0.00000 0.00766 0.00775 2.64923 R3 2.05355 -0.00019 0.00000 0.00055 0.00055 2.05410 R4 2.05672 -0.00027 0.00000 -0.00119 -0.00119 2.05553 R5 2.86507 0.00179 0.00000 -0.00033 -0.00033 2.86473 R6 4.26494 0.00186 0.00000 0.01806 0.01796 4.28290 R7 2.61938 0.00126 0.00000 0.00540 0.00534 2.62472 R8 2.05540 -0.00046 0.00000 -0.00047 -0.00047 2.05493 R9 2.86937 -0.00008 0.00000 -0.00439 -0.00415 2.86522 R10 4.31758 0.00274 0.00000 -0.00346 -0.00360 4.31398 R11 2.05282 0.00021 0.00000 0.00047 0.00047 2.05330 R12 2.06796 0.00005 0.00000 0.00067 0.00067 2.06863 R13 2.07586 -0.00010 0.00000 -0.00018 -0.00018 2.07569 R14 2.94103 -0.00085 0.00000 -0.00105 -0.00073 2.94030 R15 2.07156 -0.00051 0.00000 -0.00123 -0.00123 2.07033 R16 2.07436 -0.00011 0.00000 0.00005 0.00005 2.07441 R17 2.65019 0.00173 0.00000 -0.00410 -0.00378 2.64642 R18 2.64449 0.00200 0.00000 -0.00046 -0.00015 2.64434 R19 2.58922 0.01699 0.00000 0.03543 0.03467 2.62389 R20 2.04534 -0.00062 0.00000 -0.00079 -0.00079 2.04455 R21 2.79688 -0.00029 0.00000 -0.00039 -0.00049 2.79639 R22 2.04912 -0.00123 0.00000 -0.00359 -0.00359 2.04553 R23 2.79094 0.00181 0.00000 0.00443 0.00430 2.79524 R24 2.27143 -0.00085 0.00000 -0.00019 -0.00019 2.27123 R25 2.27155 -0.00103 0.00000 -0.00045 -0.00045 2.27110 A1 2.06678 0.00143 0.00000 0.00334 0.00256 2.06935 A2 2.13268 -0.00596 0.00000 -0.03146 -0.03112 2.10156 A3 2.05540 0.00454 0.00000 0.02624 0.02659 2.08199 A4 2.07150 0.00034 0.00000 0.00164 0.00141 2.07291 A5 2.12013 -0.00215 0.00000 -0.01379 -0.01489 2.10524 A6 1.70048 0.00136 0.00000 0.01519 0.01573 1.71621 A7 2.03081 0.00157 0.00000 0.00127 0.00224 2.03306 A8 1.73173 -0.00061 0.00000 -0.00634 -0.00569 1.72604 A9 1.60646 -0.00019 0.00000 0.01971 0.01834 1.62480 A10 2.08569 0.00009 0.00000 -0.00270 -0.00257 2.08312 A11 2.03856 -0.00099 0.00000 0.02184 0.02064 2.05920 A12 1.72859 0.00153 0.00000 -0.00518 -0.00494 1.72365 A13 2.06207 0.00095 0.00000 -0.01207 -0.01110 2.05097 A14 1.70293 -0.00019 0.00000 0.00397 0.00437 1.70731 A15 1.69337 -0.00146 0.00000 -0.01445 -0.01509 1.67828 A16 2.06620 -0.00125 0.00000 0.00274 0.00169 2.06789 A17 2.05089 0.00574 0.00000 0.02992 0.03012 2.08101 A18 2.14948 -0.00464 0.00000 -0.03745 -0.03699 2.11249 A19 1.96282 -0.00102 0.00000 -0.01704 -0.01541 1.94742 A20 1.84681 -0.00057 0.00000 0.00410 0.00479 1.85160 A21 1.95087 0.00246 0.00000 0.01893 0.01502 1.96590 A22 1.85142 0.00075 0.00000 -0.00146 -0.00205 1.84937 A23 1.94676 -0.00045 0.00000 -0.00402 -0.00288 1.94388 A24 1.89845 -0.00131 0.00000 -0.00071 0.00038 1.89883 A25 1.94406 0.00128 0.00000 0.01986 0.01595 1.96001 A26 1.91849 -0.00012 0.00000 0.00107 0.00205 1.92054 A27 1.90051 -0.00031 0.00000 -0.01539 -0.01391 1.88660 A28 1.94718 -0.00054 0.00000 -0.00814 -0.00711 1.94007 A29 1.91104 -0.00075 0.00000 -0.00256 -0.00124 1.90979 A30 1.83917 0.00038 0.00000 0.00377 0.00313 1.84230 A31 1.89816 0.00364 0.00000 0.00648 0.00653 1.90470 A32 1.86497 -0.00051 0.00000 0.00988 0.00768 1.87265 A33 1.59704 -0.00059 0.00000 -0.02115 -0.02041 1.57663 A34 1.62505 0.00176 0.00000 0.03986 0.04088 1.66593 A35 2.22330 -0.00022 0.00000 -0.00733 -0.00760 2.21571 A36 1.87156 0.00005 0.00000 0.00303 0.00290 1.87446 A37 2.10840 0.00000 0.00000 -0.00523 -0.00504 2.10337 A38 1.86564 -0.00162 0.00000 0.00074 -0.00146 1.86418 A39 1.54936 -0.00033 0.00000 0.01021 0.01121 1.56057 A40 1.75618 0.00294 0.00000 -0.01558 -0.01474 1.74144 A41 2.21945 0.00075 0.00000 -0.00803 -0.00843 2.21101 A42 1.89334 -0.00337 0.00000 -0.01387 -0.01337 1.87997 A43 2.05669 0.00249 0.00000 0.02462 0.02467 2.08137 A44 1.87402 -0.00055 0.00000 0.00263 0.00216 1.87619 A45 2.12737 -0.00043 0.00000 -0.00214 -0.00193 2.12545 A46 2.28178 0.00099 0.00000 -0.00046 -0.00024 2.28154 A47 1.86775 0.00041 0.00000 0.00763 0.00710 1.87485 A48 2.13067 -0.00027 0.00000 -0.00451 -0.00427 2.12640 A49 2.28450 -0.00013 0.00000 -0.00291 -0.00266 2.28184 D1 -2.92778 -0.00126 0.00000 -0.01816 -0.01816 -2.94594 D2 0.59456 -0.00088 0.00000 0.01421 0.01340 0.60795 D3 -1.09854 -0.00106 0.00000 -0.01602 -0.01494 -1.11349 D4 -0.04543 -0.00050 0.00000 -0.02254 -0.02265 -0.06809 D5 -2.80629 -0.00012 0.00000 0.00982 0.00890 -2.79738 D6 1.78380 -0.00030 0.00000 -0.02040 -0.01944 1.76436 D7 -0.10388 0.00050 0.00000 0.04061 0.04060 -0.06328 D8 2.84917 -0.00087 0.00000 0.00947 0.00878 2.85795 D9 -2.99778 0.00133 0.00000 0.05329 0.05364 -2.94414 D10 -0.04473 -0.00004 0.00000 0.02215 0.02181 -0.02292 D11 -0.30897 -0.00047 0.00000 -0.11751 -0.11738 -0.42635 D12 -2.47632 -0.00059 0.00000 -0.12182 -0.12108 -2.59740 D13 1.80029 -0.00080 0.00000 -0.11831 -0.11818 1.68211 D14 -3.07820 0.00013 0.00000 -0.08604 -0.08645 3.11853 D15 1.03763 0.00001 0.00000 -0.09034 -0.09015 0.94748 D16 -0.96894 -0.00020 0.00000 -0.08683 -0.08725 -1.05619 D17 1.43628 0.00070 0.00000 -0.08918 -0.08983 1.34644 D18 -0.73108 0.00058 0.00000 -0.09348 -0.09353 -0.82461 D19 -2.73765 0.00037 0.00000 -0.08997 -0.09063 -2.82828 D20 1.15955 -0.00142 0.00000 -0.08847 -0.08790 1.07165 D21 -2.87772 -0.00110 0.00000 -0.09308 -0.09303 -2.97075 D22 -0.81624 0.00160 0.00000 -0.06710 -0.06687 -0.88311 D23 -3.01578 -0.00086 0.00000 -0.08429 -0.08366 -3.09944 D24 -0.76986 -0.00054 0.00000 -0.08890 -0.08879 -0.85865 D25 1.29162 0.00216 0.00000 -0.06292 -0.06263 1.22899 D26 -0.97165 0.00063 0.00000 -0.07982 -0.07841 -1.05006 D27 1.27426 0.00096 0.00000 -0.08443 -0.08354 1.19073 D28 -2.94744 0.00366 0.00000 -0.05844 -0.05738 -3.00482 D29 2.98103 0.00035 0.00000 -0.00808 -0.00798 2.97305 D30 0.03934 0.00058 0.00000 0.01687 0.01663 0.05596 D31 -0.62722 0.00070 0.00000 0.00477 0.00532 -0.62190 D32 2.71426 0.00094 0.00000 0.02971 0.02993 2.74419 D33 1.16445 -0.00041 0.00000 -0.00873 -0.00932 1.15513 D34 -1.77724 -0.00017 0.00000 0.01621 0.01528 -1.76196 D35 3.05828 -0.00033 0.00000 -0.11648 -0.11692 2.94136 D36 -1.21118 -0.00029 0.00000 -0.12449 -0.12438 -1.33556 D37 0.85269 -0.00089 0.00000 -0.11271 -0.11271 0.73998 D38 -0.54348 -0.00021 0.00000 -0.10140 -0.10172 -0.64520 D39 1.47024 -0.00016 0.00000 -0.10941 -0.10918 1.36106 D40 -2.74907 -0.00077 0.00000 -0.09763 -0.09751 -2.84658 D41 1.24551 -0.00103 0.00000 -0.10806 -0.10780 1.13771 D42 -3.02395 -0.00099 0.00000 -0.11607 -0.11526 -3.13921 D43 -0.96008 -0.00159 0.00000 -0.10430 -0.10359 -1.06367 D44 -0.81412 -0.00068 0.00000 -0.08391 -0.08430 -0.89842 D45 -3.08281 -0.00005 0.00000 -0.06998 -0.06979 3.13059 D46 1.08923 -0.00012 0.00000 -0.06557 -0.06535 1.02388 D47 -2.93665 -0.00112 0.00000 -0.08084 -0.08153 -3.01818 D48 1.07784 -0.00049 0.00000 -0.06691 -0.06702 1.01082 D49 -1.03331 -0.00056 0.00000 -0.06251 -0.06257 -1.09588 D50 1.25690 -0.00173 0.00000 -0.06602 -0.06769 1.18922 D51 -1.01179 -0.00110 0.00000 -0.05209 -0.05317 -1.06496 D52 -3.12294 -0.00117 0.00000 -0.04768 -0.04873 3.11152 D53 -0.37012 0.00069 0.00000 0.15443 0.15516 -0.21496 D54 1.78095 0.00107 0.00000 0.16439 0.16430 1.94524 D55 -2.47320 0.00076 0.00000 0.16264 0.16320 -2.31000 D56 -2.58444 0.00046 0.00000 0.16541 0.16620 -2.41824 D57 -0.43337 0.00084 0.00000 0.17536 0.17534 -0.25804 D58 1.59566 0.00053 0.00000 0.17362 0.17424 1.76990 D59 1.66268 0.00061 0.00000 0.16996 0.17014 1.83282 D60 -2.46943 0.00099 0.00000 0.17991 0.17927 -2.29016 D61 -0.44040 0.00067 0.00000 0.17817 0.17817 -0.26222 D62 -0.19335 0.00059 0.00000 0.02970 0.03014 -0.16321 D63 2.94425 0.00020 0.00000 0.03844 0.03895 2.98320 D64 0.16737 -0.00055 0.00000 -0.01439 -0.01470 0.15267 D65 -2.99633 -0.00007 0.00000 -0.00537 -0.00587 -3.00219 D66 -0.19736 0.00066 0.00000 0.09676 0.09697 -0.10039 D67 -1.97168 0.00211 0.00000 0.08622 0.08716 -1.88452 D68 1.68297 0.00185 0.00000 0.07347 0.07407 1.75704 D69 1.64270 -0.00071 0.00000 0.07273 0.07198 1.71468 D70 -0.13162 0.00074 0.00000 0.06218 0.06218 -0.06944 D71 -2.76016 0.00048 0.00000 0.04943 0.04908 -2.71107 D72 -1.92206 -0.00111 0.00000 0.04806 0.04765 -1.87442 D73 2.58680 0.00033 0.00000 0.03751 0.03784 2.62464 D74 -0.04173 0.00007 0.00000 0.02477 0.02475 -0.01699 D75 -1.75299 -0.00083 0.00000 -0.05905 -0.05788 -1.81087 D76 1.39308 -0.00039 0.00000 -0.06883 -0.06776 1.32531 D77 0.14446 -0.00076 0.00000 -0.03430 -0.03457 0.10989 D78 -2.99266 -0.00032 0.00000 -0.04408 -0.04445 -3.03711 D79 2.89639 -0.00120 0.00000 -0.05781 -0.05795 2.83843 D80 -0.24073 -0.00076 0.00000 -0.06759 -0.06783 -0.30856 D81 1.87941 -0.00110 0.00000 -0.01736 -0.01866 1.86074 D82 -1.23741 -0.00164 0.00000 -0.02746 -0.02856 -1.26598 D83 -0.07516 0.00055 0.00000 -0.00671 -0.00650 -0.08166 D84 3.09121 0.00001 0.00000 -0.01681 -0.01640 3.07481 D85 -2.75853 0.00069 0.00000 -0.00845 -0.00839 -2.76692 D86 0.40784 0.00015 0.00000 -0.01855 -0.01829 0.38955 Item Value Threshold Converged? Maximum Force 0.016985 0.000450 NO RMS Force 0.002024 0.000300 NO Maximum Displacement 0.297728 0.001800 NO RMS Displacement 0.076680 0.001200 NO Predicted change in Energy=-3.360212D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.185535 -2.452284 0.139033 2 6 0 -0.822003 -2.597770 0.383481 3 6 0 -1.857307 -0.077257 0.194982 4 6 0 -2.707964 -1.158424 0.003596 5 1 0 -2.780222 -3.302503 -0.185017 6 1 0 -3.689742 -1.026628 -0.442891 7 1 0 -2.200845 0.922769 -0.058825 8 1 0 -0.379093 -3.588256 0.306406 9 6 0 -0.778205 -0.199618 1.253027 10 1 0 -0.049962 0.614531 1.181383 11 1 0 -1.283355 -0.068831 2.219574 12 6 0 -0.078624 -1.589320 1.237020 13 1 0 0.960277 -1.505183 0.899551 14 1 0 -0.024777 -1.982710 2.260428 15 8 0 -1.822765 -1.624078 -3.042695 16 6 0 -0.480203 -0.396917 -1.597458 17 6 0 -0.044995 -1.714727 -1.553814 18 1 0 0.086321 0.484385 -1.327411 19 1 0 0.949060 -2.059313 -1.299240 20 6 0 -1.552449 -0.318488 -2.614266 21 8 0 -2.147721 0.628214 -3.054644 22 6 0 -0.851652 -2.487452 -2.523430 23 8 0 -0.781433 -3.638799 -2.860815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392889 0.000000 3 C 2.398253 2.731368 0.000000 4 C 1.401910 2.402681 1.388944 0.000000 5 H 1.086983 2.157420 3.376149 2.153572 0.000000 6 H 2.152619 3.372729 2.160093 1.086558 2.464414 7 H 3.380883 3.806709 1.087423 2.142995 4.266677 8 H 2.140485 1.087738 3.811121 3.379263 2.467503 9 C 2.880289 2.551305 1.516210 2.490854 3.962819 10 H 3.879757 3.398760 2.172107 3.405219 4.966339 11 H 3.289898 3.159052 2.104392 2.850838 4.298756 12 C 2.527718 1.515952 2.556539 2.936057 3.500831 13 H 3.372168 2.153275 3.236382 3.791961 4.289287 14 H 3.064260 2.129975 3.354844 3.601698 3.913378 15 O 3.307706 3.699768 3.588370 3.206291 3.449661 16 C 3.185607 2.980722 2.282857 2.847137 3.965792 17 C 2.826948 2.266411 3.004008 3.134709 3.446173 18 H 3.991968 3.640313 2.531958 3.504059 4.884942 19 H 3.471130 2.501630 3.746591 3.985324 4.085898 20 C 3.540414 3.836035 2.836018 2.982265 4.038938 21 O 4.437395 4.897470 3.337978 3.585914 4.907684 22 C 2.978118 2.909155 3.769634 3.405594 3.138768 23 O 3.518295 3.407469 4.814559 4.250721 3.356806 6 7 8 9 10 6 H 0.000000 7 H 2.482834 0.000000 8 H 4.252503 4.878681 0.000000 9 C 3.469456 2.237099 3.540939 0.000000 10 H 4.310413 2.501884 4.305500 1.094673 0.000000 11 H 3.714403 2.648804 4.106611 1.098406 1.751023 12 C 4.022299 3.534633 2.225325 1.555938 2.204739 13 H 4.863521 4.099528 2.546552 2.202672 2.364994 14 H 4.653384 4.307669 2.553727 2.182184 2.812584 15 O 3.255999 3.941174 4.142301 4.644719 5.098728 16 C 3.468530 2.658867 3.717468 2.872803 2.988325 17 C 3.871926 3.720090 2.661231 3.272844 3.592598 18 H 4.162233 2.651909 4.412751 2.806051 2.515861 19 H 4.828898 4.511469 2.584523 3.599442 3.781663 20 C 3.127995 2.914003 4.538553 3.945825 4.187474 21 O 3.455081 3.010734 5.674797 4.595314 4.727018 22 C 3.810171 4.418621 3.072955 4.416017 4.898024 23 O 4.596526 5.538391 3.193073 5.362058 5.913140 11 12 13 14 15 11 H 0.000000 12 C 2.174551 0.000000 13 H 2.973121 1.095573 0.000000 14 H 2.290986 1.097733 1.746525 0.000000 15 O 5.513731 4.621601 4.827086 5.611104 0.000000 16 C 3.914387 3.101187 3.088412 4.195883 2.323168 17 C 4.298949 2.793853 2.659601 3.823697 2.320658 18 H 3.842286 3.302085 3.111517 4.355627 3.321510 19 H 4.618198 2.776625 2.267569 3.691269 3.303343 20 C 4.847757 4.315041 4.479837 5.372713 1.400424 21 O 5.389840 5.255189 5.463213 6.290771 2.275645 22 C 5.341552 3.942741 3.995590 4.880961 1.399325 23 O 6.229522 4.635359 4.661140 5.435281 2.275204 16 17 18 19 20 16 C 0.000000 17 C 1.388500 0.000000 18 H 1.081928 2.214631 0.000000 19 H 2.212530 1.082447 2.686170 0.000000 20 C 1.479784 2.312241 2.232973 3.319233 0.000000 21 O 2.440267 3.487596 2.827538 4.460303 1.201885 22 C 2.316406 1.479175 3.337974 2.219124 2.281177 23 O 3.492364 2.439805 4.483856 2.815652 3.417560 21 22 23 21 O 0.000000 22 C 3.416044 0.000000 23 O 4.484609 1.201815 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 0.967166 -0.798356 1.412675 2 6 0 1.353095 -1.378956 0.206814 3 6 0 1.268422 1.345543 0.380900 4 6 0 0.886471 0.599187 1.488254 5 1 0 0.503621 -1.400582 2.189838 6 1 0 0.343327 1.055615 2.311223 7 1 0 1.065420 2.413686 0.362200 8 1 0 1.240954 -2.453879 0.083781 9 6 0 2.428717 0.838431 -0.453032 10 1 0 2.512923 1.382907 -1.398952 11 1 0 3.338480 1.076516 0.114541 12 6 0 2.371532 -0.698804 -0.686658 13 1 0 2.164451 -0.931723 -1.736966 14 1 0 3.355901 -1.136843 -0.476521 15 8 0 -2.066828 0.021719 0.381522 16 6 0 -0.374839 0.691697 -1.062574 17 6 0 -0.397101 -0.696624 -1.061200 18 1 0 0.034756 1.334828 -1.830155 19 1 0 -0.061091 -1.349502 -1.856524 20 6 0 -1.497392 1.153071 -0.215951 21 8 0 -1.918627 2.259101 -0.006701 22 6 0 -1.517013 -1.127939 -0.196491 23 8 0 -1.943683 -2.225135 0.045320 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2265430 0.8489363 0.6479291 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.9160821708 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.33D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Endo\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999759 0.020390 -0.000839 0.008145 Ang= 2.52 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682599067 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0092 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 0.000960664 -0.000821061 0.000491463 2 6 -0.000674304 -0.001126247 -0.000433709 3 6 -0.000447093 0.000667280 0.000600073 4 6 -0.002044224 0.000312655 0.001208545 5 1 0.001232093 -0.000459592 -0.000200387 6 1 0.000288615 0.001174094 -0.000475233 7 1 -0.000068894 -0.000129169 0.000661964 8 1 0.000004688 0.000028696 0.000177418 9 6 -0.000530511 -0.000519866 0.000180595 10 1 0.000225248 -0.000299298 -0.001095122 11 1 0.000363825 0.000726806 0.000073997 12 6 0.000304610 0.000767089 -0.000813705 13 1 0.000227710 -0.000101282 0.000675473 14 1 -0.000702825 -0.000076475 -0.000096989 15 8 0.000371890 0.000034306 0.000002965 16 6 -0.002006854 0.002257350 -0.000548628 17 6 0.004103478 -0.003827005 -0.000687902 18 1 0.000016109 -0.000048834 -0.000679838 19 1 -0.000645393 0.000153411 0.001147225 20 6 0.000010898 0.001474544 0.000275232 21 8 -0.000162166 -0.000210166 0.000013234 22 6 -0.001105360 -0.000262022 -0.000285852 23 8 0.000277798 0.000284786 -0.000190820 ------------------------------------------------------------------- Cartesian Forces: Max 0.004103478 RMS 0.000985637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003325075 RMS 0.000490821 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 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03088 0.00080 0.00203 0.00553 0.00592 Eigenvalues --- 0.01247 0.01353 0.01872 0.02124 0.02150 Eigenvalues --- 0.02450 0.02537 0.03029 0.03313 0.03342 Eigenvalues --- 0.03501 0.03738 0.03806 0.03920 0.04047 Eigenvalues --- 0.04220 0.04391 0.04609 0.04836 0.05645 Eigenvalues --- 0.05858 0.06568 0.06841 0.07164 0.07331 Eigenvalues --- 0.07972 0.09366 0.10041 0.10582 0.11653 Eigenvalues --- 0.12068 0.15219 0.16952 0.18795 0.20391 Eigenvalues --- 0.21593 0.21858 0.23203 0.23814 0.25250 Eigenvalues --- 0.26466 0.27263 0.27955 0.28539 0.28858 Eigenvalues --- 0.28873 0.29008 0.29244 0.29281 0.29465 Eigenvalues --- 0.29550 0.29733 0.29864 0.30324 0.32010 Eigenvalues --- 0.35402 0.75228 0.76217 Eigenvectors required to have negative eigenvalues: R10 R6 D32 D79 D5 1 0.58078 0.51926 0.16776 0.15467 -0.15430 D71 D80 R2 D34 D86 1 -0.15007 0.14542 0.12968 0.11593 -0.11521 RFO step: Lambda0=1.268451514D-05 Lambda=-9.73125902D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03697639 RMS(Int)= 0.00109135 Iteration 2 RMS(Cart)= 0.00129324 RMS(Int)= 0.00021766 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00021765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63218 -0.00060 0.00000 -0.00501 -0.00493 2.62725 R2 2.64923 0.00237 0.00000 0.00935 0.00926 2.65849 R3 2.05410 -0.00025 0.00000 -0.00045 -0.00045 2.05365 R4 2.05553 -0.00004 0.00000 0.00013 0.00013 2.05566 R5 2.86473 0.00023 0.00000 0.00302 0.00301 2.86775 R6 4.28290 0.00021 0.00000 -0.05327 -0.05304 4.22986 R7 2.62472 0.00039 0.00000 0.00201 0.00186 2.62658 R8 2.05493 -0.00025 0.00000 -0.00016 -0.00016 2.05477 R9 2.86522 -0.00052 0.00000 -0.00431 -0.00428 2.86094 R10 4.31398 0.00087 0.00000 0.01787 0.01768 4.33166 R11 2.05330 0.00008 0.00000 0.00044 0.00044 2.05374 R12 2.06863 0.00000 0.00000 0.00035 0.00035 2.06898 R13 2.07569 -0.00002 0.00000 -0.00078 -0.00078 2.07490 R14 2.94030 0.00014 0.00000 0.00130 0.00130 2.94160 R15 2.07033 -0.00001 0.00000 0.00003 0.00003 2.07036 R16 2.07441 -0.00009 0.00000 -0.00033 -0.00033 2.07408 R17 2.64642 0.00046 0.00000 0.00685 0.00692 2.65334 R18 2.64434 0.00043 0.00000 -0.00149 -0.00141 2.64293 R19 2.62389 0.00333 0.00000 0.01302 0.01301 2.63690 R20 2.04455 -0.00020 0.00000 -0.00036 -0.00036 2.04419 R21 2.79639 -0.00038 0.00000 -0.00789 -0.00793 2.78845 R22 2.04553 -0.00037 0.00000 -0.00204 -0.00204 2.04349 R23 2.79524 0.00046 0.00000 0.00692 0.00690 2.80214 R24 2.27123 -0.00010 0.00000 -0.00078 -0.00078 2.27046 R25 2.27110 -0.00020 0.00000 -0.00022 -0.00022 2.27088 A1 2.06935 0.00051 0.00000 -0.00491 -0.00501 2.06434 A2 2.10156 -0.00151 0.00000 -0.01978 -0.01978 2.08177 A3 2.08199 0.00101 0.00000 0.02483 0.02495 2.10694 A4 2.07291 0.00001 0.00000 0.00388 0.00366 2.07657 A5 2.10524 -0.00032 0.00000 -0.00114 -0.00149 2.10375 A6 1.71621 0.00054 0.00000 0.01961 0.01979 1.73600 A7 2.03306 0.00030 0.00000 -0.01271 -0.01249 2.02057 A8 1.72604 -0.00009 0.00000 -0.00140 -0.00136 1.72468 A9 1.62480 -0.00042 0.00000 0.00577 0.00545 1.63025 A10 2.08312 0.00002 0.00000 -0.00297 -0.00317 2.07995 A11 2.05920 0.00003 0.00000 0.02084 0.02079 2.07999 A12 1.72365 0.00051 0.00000 0.01922 0.01957 1.74323 A13 2.05097 -0.00003 0.00000 -0.01231 -0.01212 2.03885 A14 1.70731 0.00007 0.00000 0.01285 0.01269 1.72000 A15 1.67828 -0.00063 0.00000 -0.04551 -0.04585 1.63243 A16 2.06789 -0.00068 0.00000 -0.00190 -0.00236 2.06553 A17 2.08101 0.00155 0.00000 0.02215 0.02210 2.10311 A18 2.11249 -0.00095 0.00000 -0.02574 -0.02558 2.08692 A19 1.94742 -0.00027 0.00000 -0.01386 -0.01355 1.93386 A20 1.85160 -0.00024 0.00000 0.01380 0.01407 1.86568 A21 1.96590 0.00050 0.00000 -0.00290 -0.00411 1.96179 A22 1.84937 0.00015 0.00000 -0.00048 -0.00055 1.84882 A23 1.94388 -0.00016 0.00000 -0.00586 -0.00574 1.93814 A24 1.89883 0.00000 0.00000 0.01136 0.01170 1.91052 A25 1.96001 0.00022 0.00000 0.00838 0.00732 1.96733 A26 1.92054 -0.00006 0.00000 0.00087 0.00115 1.92170 A27 1.88660 -0.00007 0.00000 -0.01124 -0.01091 1.87568 A28 1.94007 0.00013 0.00000 0.00328 0.00344 1.94351 A29 1.90979 -0.00028 0.00000 -0.00387 -0.00342 1.90638 A30 1.84230 0.00004 0.00000 0.00163 0.00147 1.84377 A31 1.90470 0.00097 0.00000 0.00285 0.00271 1.90741 A32 1.87265 -0.00011 0.00000 -0.00527 -0.00560 1.86705 A33 1.57663 -0.00004 0.00000 -0.00177 -0.00167 1.57496 A34 1.66593 0.00025 0.00000 0.00515 0.00537 1.67130 A35 2.21571 -0.00011 0.00000 0.00158 0.00153 2.21724 A36 1.87446 0.00036 0.00000 0.00847 0.00850 1.88295 A37 2.10337 -0.00029 0.00000 -0.00948 -0.00944 2.09393 A38 1.86418 -0.00031 0.00000 0.00164 0.00161 1.86579 A39 1.56057 -0.00025 0.00000 -0.02188 -0.02181 1.53876 A40 1.74144 0.00056 0.00000 0.01509 0.01516 1.75661 A41 2.21101 0.00025 0.00000 0.00903 0.00889 2.21990 A42 1.87997 -0.00078 0.00000 -0.00999 -0.01000 1.86997 A43 2.08137 0.00061 0.00000 0.00545 0.00558 2.08694 A44 1.87619 -0.00042 0.00000 -0.00692 -0.00713 1.86906 A45 2.12545 -0.00002 0.00000 0.00038 0.00046 2.12590 A46 2.28154 0.00044 0.00000 0.00659 0.00667 2.28821 A47 1.87485 -0.00010 0.00000 0.00015 -0.00003 1.87482 A48 2.12640 0.00012 0.00000 0.00263 0.00271 2.12911 A49 2.28184 -0.00002 0.00000 -0.00268 -0.00260 2.27924 D1 -2.94594 -0.00043 0.00000 -0.02991 -0.03021 -2.97615 D2 0.60795 -0.00046 0.00000 0.00025 -0.00006 0.60789 D3 -1.11349 -0.00021 0.00000 -0.01850 -0.01851 -1.13199 D4 -0.06809 -0.00024 0.00000 -0.02548 -0.02572 -0.09381 D5 -2.79738 -0.00026 0.00000 0.00468 0.00443 -2.79295 D6 1.76436 -0.00002 0.00000 -0.01407 -0.01402 1.75035 D7 -0.06328 0.00024 0.00000 0.02682 0.02681 -0.03647 D8 2.85795 -0.00032 0.00000 -0.00387 -0.00423 2.85372 D9 -2.94414 0.00043 0.00000 0.02925 0.02922 -2.91492 D10 -0.02292 -0.00013 0.00000 -0.00143 -0.00182 -0.02474 D11 -0.42635 0.00006 0.00000 -0.06136 -0.06152 -0.48787 D12 -2.59740 -0.00022 0.00000 -0.07233 -0.07224 -2.66964 D13 1.68211 -0.00020 0.00000 -0.06851 -0.06859 1.61353 D14 3.11853 0.00009 0.00000 -0.03554 -0.03585 3.08268 D15 0.94748 -0.00019 0.00000 -0.04651 -0.04658 0.90091 D16 -1.05619 -0.00016 0.00000 -0.04269 -0.04292 -1.09911 D17 1.34644 0.00037 0.00000 -0.03496 -0.03515 1.31130 D18 -0.82461 0.00009 0.00000 -0.04593 -0.04587 -0.87047 D19 -2.82828 0.00011 0.00000 -0.04211 -0.04221 -2.87049 D20 1.07165 -0.00032 0.00000 0.00858 0.00869 1.08034 D21 -2.97075 -0.00022 0.00000 0.01034 0.01044 -2.96031 D22 -0.88311 0.00040 0.00000 0.01298 0.01305 -0.87006 D23 -3.09944 -0.00020 0.00000 0.01757 0.01764 -3.08179 D24 -0.85865 -0.00009 0.00000 0.01933 0.01939 -0.83926 D25 1.22899 0.00053 0.00000 0.02197 0.02200 1.25099 D26 -1.05006 0.00001 0.00000 0.00555 0.00579 -1.04426 D27 1.19073 0.00011 0.00000 0.00732 0.00754 1.19827 D28 -3.00482 0.00073 0.00000 0.00996 0.01015 -2.99466 D29 2.97305 0.00006 0.00000 -0.01168 -0.01159 2.96146 D30 0.05596 0.00030 0.00000 0.01323 0.01293 0.06889 D31 -0.62190 0.00009 0.00000 -0.00162 -0.00131 -0.62322 D32 2.74419 0.00033 0.00000 0.02329 0.02320 2.76739 D33 1.15513 -0.00034 0.00000 -0.03793 -0.03789 1.11724 D34 -1.76196 -0.00010 0.00000 -0.01302 -0.01337 -1.77533 D35 2.94136 -0.00023 0.00000 -0.08186 -0.08205 2.85931 D36 -1.33556 -0.00033 0.00000 -0.08152 -0.08162 -1.41718 D37 0.73998 -0.00019 0.00000 -0.06052 -0.06058 0.67940 D38 -0.64520 -0.00019 0.00000 -0.06975 -0.06993 -0.71513 D39 1.36106 -0.00029 0.00000 -0.06940 -0.06950 1.29156 D40 -2.84658 -0.00015 0.00000 -0.04841 -0.04846 -2.89504 D41 1.13771 -0.00047 0.00000 -0.08302 -0.08264 1.05506 D42 -3.13921 -0.00056 0.00000 -0.08268 -0.08222 3.06176 D43 -1.06367 -0.00043 0.00000 -0.06168 -0.06118 -1.12485 D44 -0.89842 -0.00020 0.00000 0.01628 0.01641 -0.88202 D45 3.13059 -0.00003 0.00000 0.01667 0.01686 -3.13574 D46 1.02388 0.00025 0.00000 0.02609 0.02622 1.05010 D47 -3.01818 -0.00036 0.00000 0.01107 0.01088 -3.00730 D48 1.01082 -0.00020 0.00000 0.01146 0.01134 1.02216 D49 -1.09588 0.00009 0.00000 0.02088 0.02070 -1.07519 D50 1.18922 -0.00021 0.00000 0.03104 0.03069 1.21991 D51 -1.06496 -0.00004 0.00000 0.03143 0.03115 -1.03381 D52 3.11152 0.00024 0.00000 0.04085 0.04051 -3.13116 D53 -0.21496 0.00020 0.00000 0.08521 0.08526 -0.12971 D54 1.94524 0.00038 0.00000 0.09501 0.09488 2.04012 D55 -2.31000 0.00033 0.00000 0.09658 0.09661 -2.21339 D56 -2.41824 0.00030 0.00000 0.11081 0.11097 -2.30727 D57 -0.25804 0.00048 0.00000 0.12061 0.12060 -0.13744 D58 1.76990 0.00043 0.00000 0.12218 0.12233 1.89223 D59 1.83282 0.00021 0.00000 0.10787 0.10789 1.94071 D60 -2.29016 0.00039 0.00000 0.11768 0.11752 -2.17265 D61 -0.26222 0.00034 0.00000 0.11924 0.11924 -0.14298 D62 -0.16321 0.00010 0.00000 -0.02965 -0.02959 -0.19280 D63 2.98320 0.00000 0.00000 -0.03876 -0.03869 2.94451 D64 0.15267 -0.00008 0.00000 0.02994 0.02998 0.18265 D65 -3.00219 0.00005 0.00000 0.03712 0.03718 -2.96501 D66 -0.10039 0.00018 0.00000 -0.00704 -0.00698 -0.10738 D67 -1.88452 0.00066 0.00000 0.01651 0.01667 -1.86785 D68 1.75704 0.00037 0.00000 0.00657 0.00665 1.76369 D69 1.71468 -0.00002 0.00000 -0.01311 -0.01323 1.70145 D70 -0.06944 0.00045 0.00000 0.01044 0.01042 -0.05902 D71 -2.71107 0.00016 0.00000 0.00049 0.00040 -2.71067 D72 -1.87442 -0.00019 0.00000 -0.01400 -0.01403 -1.88845 D73 2.62464 0.00028 0.00000 0.00956 0.00962 2.63426 D74 -0.01699 -0.00001 0.00000 -0.00039 -0.00040 -0.01739 D75 -1.81087 -0.00018 0.00000 0.01977 0.01988 -1.79099 D76 1.32531 -0.00007 0.00000 0.02996 0.03012 1.35544 D77 0.10989 -0.00013 0.00000 0.01786 0.01775 0.12764 D78 -3.03711 -0.00002 0.00000 0.02805 0.02799 -3.00912 D79 2.83843 -0.00024 0.00000 0.02002 0.01993 2.85836 D80 -0.30856 -0.00013 0.00000 0.03021 0.03017 -0.27839 D81 1.86074 -0.00023 0.00000 -0.01291 -0.01300 1.84775 D82 -1.26598 -0.00038 0.00000 -0.02103 -0.02109 -1.28707 D83 -0.08166 0.00012 0.00000 -0.01779 -0.01778 -0.09943 D84 3.07481 -0.00003 0.00000 -0.02591 -0.02587 3.04894 D85 -2.76692 -0.00006 0.00000 -0.02854 -0.02848 -2.79539 D86 0.38955 -0.00021 0.00000 -0.03665 -0.03657 0.35298 Item Value Threshold Converged? Maximum Force 0.003325 0.000450 NO RMS Force 0.000491 0.000300 NO Maximum Displacement 0.241104 0.001800 NO RMS Displacement 0.037118 0.001200 NO Predicted change in Energy=-5.860814D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.188964 -2.476049 0.140057 2 6 0 -0.823293 -2.599853 0.369182 3 6 0 -1.885391 -0.094676 0.208726 4 6 0 -2.732527 -1.182777 0.034671 5 1 0 -2.753214 -3.344012 -0.190507 6 1 0 -3.716804 -1.031945 -0.400720 7 1 0 -2.245969 0.901943 -0.034257 8 1 0 -0.364007 -3.583382 0.298090 9 6 0 -0.763752 -0.187176 1.221345 10 1 0 -0.022651 0.601118 1.053796 11 1 0 -1.204777 0.018128 2.205690 12 6 0 -0.092451 -1.591530 1.236418 13 1 0 0.960772 -1.533468 0.940332 14 1 0 -0.090263 -1.980101 2.262887 15 8 0 -1.819629 -1.606257 -3.037375 16 6 0 -0.485165 -0.396150 -1.580892 17 6 0 -0.048864 -1.720881 -1.538136 18 1 0 0.075536 0.484043 -1.296234 19 1 0 0.934319 -2.076680 -1.262251 20 6 0 -1.537704 -0.298693 -2.610463 21 8 0 -2.106428 0.654231 -3.070931 22 6 0 -0.848240 -2.476593 -2.532457 23 8 0 -0.763729 -3.617902 -2.898995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390282 0.000000 3 C 2.401626 2.725750 0.000000 4 C 1.406812 2.401079 1.389927 0.000000 5 H 1.086744 2.142807 3.386841 2.173033 0.000000 6 H 2.170754 3.379866 2.145686 1.086791 2.513633 7 H 3.382966 3.801230 1.087339 2.141856 4.279001 8 H 2.140474 1.087808 3.807055 3.382630 2.450375 9 C 2.905056 2.559441 1.513944 2.505093 3.989599 10 H 3.872568 3.369857 2.160572 3.400636 4.956643 11 H 3.384727 3.220577 2.112776 2.913677 4.409467 12 C 2.525816 1.517546 2.551737 2.929382 3.490984 13 H 3.383745 2.155523 3.272005 3.818857 4.283755 14 H 3.026040 2.123098 3.316156 3.547145 3.869199 15 O 3.314970 3.685723 3.581393 3.232675 3.463530 16 C 3.192267 2.961997 2.292215 2.877405 3.970782 17 C 2.822524 2.238346 3.011462 3.156791 3.429894 18 H 3.994125 3.618276 2.538712 3.526304 4.886560 19 H 3.446863 2.454483 3.747384 3.990844 4.043844 20 C 3.567966 3.831972 2.847866 3.034130 4.075245 21 O 4.485076 4.906106 3.371330 3.662152 4.970022 22 C 2.989962 2.904363 3.776678 3.437244 3.141031 23 O 3.545555 3.423588 4.830029 4.290967 3.371791 6 7 8 9 10 6 H 0.000000 7 H 2.457147 0.000000 8 H 4.270763 4.875487 0.000000 9 C 3.473506 2.227034 3.542091 0.000000 10 H 4.292933 2.493491 4.265870 1.094856 0.000000 11 H 3.769125 2.623465 4.161334 1.097992 1.750474 12 C 4.016129 3.531241 2.218485 1.556626 2.201347 13 H 4.891795 4.142974 2.523819 2.205778 2.352966 14 H 4.598435 4.269674 2.550661 2.180132 2.851168 15 O 3.298645 3.935931 4.141641 4.611438 4.983905 16 C 3.498646 2.679095 3.701851 2.823794 2.854827 17 C 3.901555 3.737396 2.634379 3.236982 3.480010 18 H 4.181149 2.675184 4.390788 2.737361 2.354992 19 H 4.844239 4.527074 2.527937 3.552735 3.667488 20 C 3.188902 2.929165 4.541633 3.910779 4.065937 21 O 3.544929 3.049954 5.687152 4.575409 4.621506 22 C 3.854863 4.428222 3.077574 4.397681 4.797407 23 O 4.652870 5.552725 3.222161 5.361631 5.828712 11 12 13 14 15 11 H 0.000000 12 C 2.183519 0.000000 13 H 2.949269 1.095590 0.000000 14 H 2.288740 1.097556 1.747372 0.000000 15 O 5.523260 4.609628 4.853667 5.587777 0.000000 16 C 3.876553 3.085513 3.121024 4.176060 2.316570 17 C 4.286784 2.777910 2.682776 3.810076 2.323030 18 H 3.757625 3.278803 3.139462 4.332071 3.315506 19 H 4.581547 2.744627 2.268733 3.672288 3.310074 20 C 4.838031 4.307979 4.513889 5.354602 1.404086 21 O 5.390763 5.258593 5.503087 6.281261 2.278856 22 C 5.366636 3.944487 4.027688 4.880201 1.398579 23 O 6.282758 4.653863 4.696722 5.457195 2.276135 16 17 18 19 20 16 C 0.000000 17 C 1.395385 0.000000 18 H 1.081738 2.221640 0.000000 19 H 2.222757 1.081367 2.701105 0.000000 20 C 1.475586 2.321454 2.223155 3.330137 0.000000 21 O 2.439674 3.496310 2.817709 4.469378 1.201475 22 C 2.316364 1.482828 3.338709 2.225056 2.285758 23 O 3.492088 2.441651 4.483209 2.817386 3.420443 21 22 23 21 O 0.000000 22 C 3.416877 0.000000 23 O 4.481464 1.201698 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 0.984634 -0.829987 1.410240 2 6 0 1.346574 -1.379661 0.185600 3 6 0 1.279258 1.335614 0.414660 4 6 0 0.928036 0.571302 1.521172 5 1 0 0.526310 -1.465439 2.163334 6 1 0 0.404382 1.038197 2.351179 7 1 0 1.081518 2.404775 0.424646 8 1 0 1.244615 -2.452682 0.038780 9 6 0 2.394283 0.855653 -0.489986 10 1 0 2.371253 1.383300 -1.449032 11 1 0 3.339698 1.142435 -0.010888 12 6 0 2.365877 -0.686536 -0.699580 13 1 0 2.189008 -0.943226 -1.749886 14 1 0 3.351622 -1.102731 -0.455208 15 8 0 -2.053990 0.025811 0.398607 16 6 0 -0.370196 0.697640 -1.043607 17 6 0 -0.389619 -0.697587 -1.051577 18 1 0 0.043257 1.347880 -1.802818 19 1 0 -0.040879 -1.351673 -1.838919 20 6 0 -1.494281 1.161737 -0.207905 21 8 0 -1.933210 2.263481 -0.015435 22 6 0 -1.521523 -1.123815 -0.193729 23 8 0 -1.968931 -2.217668 0.023965 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2211510 0.8465554 0.6474765 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.2587630055 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.23D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Endo\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003812 -0.002831 0.000262 Ang= -0.54 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682810500 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0092 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 -0.001249298 0.002009578 -0.000354462 2 6 0.003276087 -0.000015130 0.001133132 3 6 0.000350365 0.000814698 0.001077129 4 6 0.001107450 -0.000733467 -0.001410803 5 1 -0.001293288 0.001073326 -0.000185232 6 1 -0.000230812 -0.001563194 0.000200440 7 1 -0.000316694 -0.000062407 0.000109264 8 1 -0.000641636 -0.000258261 -0.000379054 9 6 0.000657468 -0.000652030 -0.000533928 10 1 -0.000099518 0.000085355 0.000117105 11 1 0.000075663 -0.000012523 0.000162932 12 6 -0.000872134 -0.000331207 0.001147811 13 1 -0.000045041 0.000158042 0.000567801 14 1 -0.000117798 -0.000271123 0.000041573 15 8 0.000199306 -0.000266993 -0.001490374 16 6 0.000436301 0.000153622 0.000452675 17 6 -0.001530949 0.000677160 -0.001051275 18 1 0.000433769 -0.000408329 -0.000346830 19 1 0.000527183 0.000962367 -0.000398991 20 6 0.000712820 -0.002278533 -0.000312322 21 8 -0.000658341 -0.000226012 0.000744403 22 6 -0.000389778 0.000982603 0.000335067 23 8 -0.000331126 0.000162456 0.000373935 ------------------------------------------------------------------- Cartesian Forces: Max 0.003276087 RMS 0.000853366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002998661 RMS 0.000563222 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 --- -0.03082 -0.00417 0.00288 0.00578 0.00792 Eigenvalues --- 0.01244 0.01359 0.01906 0.02128 0.02146 Eigenvalues --- 0.02471 0.02593 0.03024 0.03324 0.03394 Eigenvalues --- 0.03509 0.03781 0.03836 0.04012 0.04039 Eigenvalues --- 0.04224 0.04393 0.04618 0.04862 0.05659 Eigenvalues --- 0.05966 0.06602 0.06845 0.07170 0.07322 Eigenvalues --- 0.07978 0.09363 0.10040 0.10583 0.11650 Eigenvalues --- 0.12086 0.15198 0.16945 0.18866 0.20368 Eigenvalues --- 0.21575 0.21861 0.23206 0.23882 0.25234 Eigenvalues --- 0.26510 0.27262 0.27984 0.28540 0.28859 Eigenvalues --- 0.28874 0.29008 0.29247 0.29281 0.29468 Eigenvalues --- 0.29553 0.29730 0.29868 0.30330 0.32065 Eigenvalues --- 0.35502 0.75225 0.76219 Eigenvectors required to have negative eigenvalues: R10 R6 D32 D79 D5 1 -0.58143 -0.51664 -0.16995 -0.15600 0.15318 D71 D80 R2 D86 D34 1 0.15065 -0.14759 -0.13055 0.11729 -0.11535 RFO step: Lambda0=3.119086149D-06 Lambda=-5.11884847D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08221467 RMS(Int)= 0.00354711 Iteration 2 RMS(Cart)= 0.00471870 RMS(Int)= 0.00077780 Iteration 3 RMS(Cart)= 0.00000844 RMS(Int)= 0.00077777 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62725 0.00153 0.00000 0.02315 0.02296 2.65022 R2 2.65849 -0.00300 0.00000 -0.02861 -0.02860 2.62989 R3 2.05365 -0.00013 0.00000 -0.00153 -0.00153 2.05212 R4 2.05566 -0.00002 0.00000 -0.00221 -0.00221 2.05344 R5 2.86775 0.00005 0.00000 -0.00900 -0.00917 2.85858 R6 4.22986 0.00090 0.00000 0.01621 0.01623 4.24609 R7 2.62658 -0.00010 0.00000 -0.00288 -0.00269 2.62389 R8 2.05477 0.00003 0.00000 -0.00004 -0.00004 2.05473 R9 2.86094 0.00057 0.00000 -0.00055 -0.00009 2.86085 R10 4.33166 0.00047 0.00000 0.02840 0.02815 4.35981 R11 2.05374 -0.00008 0.00000 0.00017 0.00017 2.05391 R12 2.06898 -0.00002 0.00000 0.00009 0.00009 2.06907 R13 2.07490 0.00011 0.00000 0.00136 0.00136 2.07626 R14 2.94160 -0.00001 0.00000 0.01123 0.01159 2.95319 R15 2.07036 -0.00019 0.00000 -0.00061 -0.00061 2.06976 R16 2.07408 0.00014 0.00000 0.00110 0.00110 2.07518 R17 2.65334 -0.00034 0.00000 -0.00851 -0.00814 2.64519 R18 2.64293 -0.00075 0.00000 -0.01276 -0.01242 2.63051 R19 2.63690 -0.00165 0.00000 -0.01799 -0.01878 2.61812 R20 2.04419 -0.00020 0.00000 -0.00282 -0.00282 2.04137 R21 2.78845 0.00037 0.00000 0.00614 0.00601 2.79447 R22 2.04349 0.00007 0.00000 0.00009 0.00009 2.04358 R23 2.80214 -0.00004 0.00000 -0.00045 -0.00058 2.80156 R24 2.27046 -0.00016 0.00000 0.00114 0.00114 2.27160 R25 2.27088 -0.00029 0.00000 0.00039 0.00039 2.27128 A1 2.06434 0.00046 0.00000 0.01461 0.01351 2.07785 A2 2.08177 0.00150 0.00000 0.06059 0.06105 2.14282 A3 2.10694 -0.00192 0.00000 -0.07668 -0.07608 2.03086 A4 2.07657 0.00016 0.00000 -0.00980 -0.00998 2.06659 A5 2.10375 -0.00051 0.00000 -0.04085 -0.04112 2.06264 A6 1.73600 -0.00133 0.00000 -0.03600 -0.03484 1.70117 A7 2.02057 0.00027 0.00000 0.03694 0.03696 2.05753 A8 1.72468 0.00005 0.00000 -0.00244 -0.00415 1.72053 A9 1.63025 0.00153 0.00000 0.07355 0.07227 1.70252 A10 2.07995 -0.00011 0.00000 -0.01161 -0.01186 2.06809 A11 2.07999 -0.00026 0.00000 0.00109 0.00041 2.08041 A12 1.74323 -0.00104 0.00000 -0.04855 -0.04787 1.69536 A13 2.03885 0.00031 0.00000 0.01744 0.01816 2.05701 A14 1.72000 0.00008 0.00000 0.00503 0.00469 1.72469 A15 1.63243 0.00113 0.00000 0.03019 0.02907 1.66151 A16 2.06553 0.00035 0.00000 0.00918 0.00846 2.07398 A17 2.10311 -0.00170 0.00000 -0.06405 -0.06379 2.03932 A18 2.08692 0.00143 0.00000 0.05680 0.05727 2.14419 A19 1.93386 0.00018 0.00000 -0.00714 -0.00567 1.92819 A20 1.86568 -0.00019 0.00000 -0.00073 -0.00025 1.86542 A21 1.96179 0.00010 0.00000 0.01253 0.00925 1.97104 A22 1.84882 -0.00004 0.00000 -0.00832 -0.00883 1.83999 A23 1.93814 -0.00006 0.00000 -0.00093 -0.00016 1.93798 A24 1.91052 -0.00001 0.00000 0.00349 0.00462 1.91514 A25 1.96733 -0.00033 0.00000 0.00778 0.00386 1.97119 A26 1.92170 0.00031 0.00000 0.01499 0.01589 1.93759 A27 1.87568 0.00001 0.00000 -0.01895 -0.01736 1.85832 A28 1.94351 -0.00027 0.00000 -0.01124 -0.00973 1.93378 A29 1.90638 0.00044 0.00000 0.00991 0.01065 1.91703 A30 1.84377 -0.00014 0.00000 -0.00356 -0.00408 1.83968 A31 1.90741 -0.00113 0.00000 -0.00749 -0.00778 1.89963 A32 1.86705 0.00027 0.00000 0.00015 -0.00134 1.86571 A33 1.57496 0.00013 0.00000 0.00063 0.00073 1.57569 A34 1.67130 -0.00018 0.00000 -0.00593 -0.00466 1.66664 A35 2.21724 -0.00015 0.00000 -0.00924 -0.00927 2.20797 A36 1.88295 -0.00062 0.00000 -0.00973 -0.00984 1.87312 A37 2.09393 0.00071 0.00000 0.02232 0.02255 2.11648 A38 1.86579 -0.00009 0.00000 0.01550 0.01442 1.88021 A39 1.53876 0.00036 0.00000 0.04846 0.04974 1.58850 A40 1.75661 -0.00022 0.00000 -0.05713 -0.05679 1.69982 A41 2.21990 -0.00042 0.00000 -0.02530 -0.02653 2.19337 A42 1.86997 0.00022 0.00000 0.00521 0.00558 1.87555 A43 2.08694 0.00014 0.00000 0.01267 0.01350 2.10044 A44 1.86906 0.00091 0.00000 0.01464 0.01386 1.88292 A45 2.12590 -0.00051 0.00000 -0.00741 -0.00722 2.11869 A46 2.28821 -0.00040 0.00000 -0.00711 -0.00691 2.28130 A47 1.87482 0.00069 0.00000 0.00789 0.00720 1.88202 A48 2.12911 -0.00039 0.00000 -0.00207 -0.00173 2.12738 A49 2.27924 -0.00030 0.00000 -0.00584 -0.00549 2.27374 D1 -2.97615 0.00028 0.00000 0.00849 0.00927 -2.96688 D2 0.60789 0.00041 0.00000 0.03405 0.03356 0.64145 D3 -1.13199 -0.00044 0.00000 -0.02002 -0.01970 -1.15169 D4 -0.09381 0.00012 0.00000 -0.00948 -0.00907 -0.10288 D5 -2.79295 0.00026 0.00000 0.01608 0.01522 -2.77773 D6 1.75035 -0.00060 0.00000 -0.03799 -0.03804 1.71230 D7 -0.03647 -0.00005 0.00000 0.01923 0.01905 -0.01741 D8 2.85372 0.00051 0.00000 0.03635 0.03589 2.88961 D9 -2.91492 -0.00043 0.00000 0.01605 0.01599 -2.89893 D10 -0.02474 0.00013 0.00000 0.03318 0.03283 0.00809 D11 -0.48787 -0.00024 0.00000 -0.11709 -0.11610 -0.60397 D12 -2.66964 0.00012 0.00000 -0.11959 -0.11851 -2.78815 D13 1.61353 0.00012 0.00000 -0.11272 -0.11216 1.50137 D14 3.08268 -0.00009 0.00000 -0.08177 -0.08075 3.00193 D15 0.90091 0.00027 0.00000 -0.08428 -0.08316 0.81775 D16 -1.09911 0.00027 0.00000 -0.07740 -0.07681 -1.17592 D17 1.31130 -0.00095 0.00000 -0.12203 -0.12290 1.18839 D18 -0.87047 -0.00060 0.00000 -0.12453 -0.12532 -0.99579 D19 -2.87049 -0.00060 0.00000 -0.11766 -0.11896 -2.98946 D20 1.08034 -0.00008 0.00000 -0.06133 -0.06154 1.01880 D21 -2.96031 -0.00041 0.00000 -0.06756 -0.06714 -3.02745 D22 -0.87006 -0.00021 0.00000 -0.04907 -0.04928 -0.91934 D23 -3.08179 -0.00028 0.00000 -0.08259 -0.08240 3.11899 D24 -0.83926 -0.00061 0.00000 -0.08883 -0.08800 -0.92726 D25 1.25099 -0.00041 0.00000 -0.07033 -0.07014 1.18085 D26 -1.04426 0.00032 0.00000 -0.03021 -0.02882 -1.07308 D27 1.19827 -0.00001 0.00000 -0.03644 -0.03442 1.16385 D28 -2.99466 0.00019 0.00000 -0.01795 -0.01656 -3.01122 D29 2.96146 -0.00003 0.00000 -0.00930 -0.00867 2.95279 D30 0.06889 -0.00012 0.00000 -0.00847 -0.00825 0.06064 D31 -0.62322 -0.00007 0.00000 0.01223 0.01274 -0.61047 D32 2.76739 -0.00016 0.00000 0.01307 0.01316 2.78056 D33 1.11724 0.00057 0.00000 0.01913 0.01854 1.13578 D34 -1.77533 0.00048 0.00000 0.01996 0.01896 -1.75638 D35 2.85931 0.00001 0.00000 -0.10012 -0.10018 2.75914 D36 -1.41718 -0.00004 0.00000 -0.11405 -0.11362 -1.53080 D37 0.67940 -0.00012 0.00000 -0.10283 -0.10254 0.57686 D38 -0.71513 -0.00013 0.00000 -0.08622 -0.08634 -0.80147 D39 1.29156 -0.00019 0.00000 -0.10015 -0.09979 1.19177 D40 -2.89504 -0.00026 0.00000 -0.08893 -0.08871 -2.98375 D41 1.05506 0.00061 0.00000 -0.06170 -0.06170 0.99336 D42 3.06176 0.00055 0.00000 -0.07563 -0.07515 2.98661 D43 -1.12485 0.00048 0.00000 -0.06440 -0.06407 -1.18892 D44 -0.88202 -0.00022 0.00000 -0.07410 -0.07389 -0.95591 D45 -3.13574 -0.00017 0.00000 -0.06445 -0.06388 3.08357 D46 1.05010 -0.00089 0.00000 -0.08663 -0.08637 0.96373 D47 -3.00730 0.00017 0.00000 -0.04954 -0.04988 -3.05718 D48 1.02216 0.00021 0.00000 -0.03989 -0.03987 0.98230 D49 -1.07519 -0.00050 0.00000 -0.06206 -0.06236 -1.13754 D50 1.21991 -0.00039 0.00000 -0.07423 -0.07556 1.14434 D51 -1.03381 -0.00035 0.00000 -0.06458 -0.06555 -1.09936 D52 -3.13116 -0.00107 0.00000 -0.08676 -0.08804 3.06398 D53 -0.12971 0.00040 0.00000 0.14621 0.14696 0.01725 D54 2.04012 0.00035 0.00000 0.16325 0.16338 2.20350 D55 -2.21339 0.00029 0.00000 0.15838 0.15913 -2.05426 D56 -2.30727 0.00013 0.00000 0.14688 0.14756 -2.15970 D57 -0.13744 0.00009 0.00000 0.16392 0.16398 0.02654 D58 1.89223 0.00003 0.00000 0.15905 0.15973 2.05197 D59 1.94071 0.00021 0.00000 0.15548 0.15565 2.09636 D60 -2.17265 0.00017 0.00000 0.17252 0.17206 -2.00058 D61 -0.14298 0.00011 0.00000 0.16765 0.16782 0.02484 D62 -0.19280 0.00031 0.00000 0.05288 0.05312 -0.13968 D63 2.94451 0.00050 0.00000 0.07980 0.08011 3.02462 D64 0.18265 -0.00035 0.00000 -0.04042 -0.04046 0.14220 D65 -2.96501 -0.00033 0.00000 -0.04305 -0.04311 -3.00812 D66 -0.10738 -0.00015 0.00000 0.06735 0.06815 -0.03922 D67 -1.86785 -0.00038 0.00000 0.00129 0.00273 -1.86512 D68 1.76369 -0.00034 0.00000 0.01169 0.01248 1.77617 D69 1.70145 0.00017 0.00000 0.06373 0.06344 1.76489 D70 -0.05902 -0.00005 0.00000 -0.00233 -0.00198 -0.06100 D71 -2.71067 -0.00002 0.00000 0.00807 0.00777 -2.70290 D72 -1.88845 0.00018 0.00000 0.07762 0.07758 -1.81087 D73 2.63426 -0.00005 0.00000 0.01156 0.01216 2.64642 D74 -0.01739 -0.00001 0.00000 0.02196 0.02191 0.00452 D75 -1.79099 -0.00018 0.00000 -0.04131 -0.04057 -1.83157 D76 1.35544 -0.00040 0.00000 -0.07168 -0.07097 1.28446 D77 0.12764 -0.00010 0.00000 -0.04558 -0.04590 0.08174 D78 -3.00912 -0.00032 0.00000 -0.07595 -0.07630 -3.08542 D79 2.85836 -0.00033 0.00000 -0.04164 -0.04171 2.81665 D80 -0.27839 -0.00054 0.00000 -0.07201 -0.07211 -0.35050 D81 1.84775 0.00003 0.00000 0.00508 0.00444 1.85219 D82 -1.28707 0.00000 0.00000 0.00798 0.00737 -1.27970 D83 -0.09943 0.00014 0.00000 0.00960 0.00966 -0.08977 D84 3.04894 0.00011 0.00000 0.01251 0.01259 3.06153 D85 -2.79539 0.00036 0.00000 0.03152 0.03199 -2.76341 D86 0.35298 0.00034 0.00000 0.03443 0.03491 0.38789 Item Value Threshold Converged? Maximum Force 0.002999 0.000450 NO RMS Force 0.000563 0.000300 NO Maximum Displacement 0.409263 0.001800 NO RMS Displacement 0.081958 0.001200 NO Predicted change in Energy=-3.096235D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.159691 -2.432197 0.079908 2 6 0 -0.790525 -2.594126 0.336780 3 6 0 -1.843801 -0.064406 0.228627 4 6 0 -2.687716 -1.146198 0.015377 5 1 0 -2.781780 -3.229284 -0.316216 6 1 0 -3.679482 -1.043995 -0.417365 7 1 0 -2.212636 0.933417 0.003755 8 1 0 -0.356626 -3.583796 0.222490 9 6 0 -0.717659 -0.192829 1.232217 10 1 0 0.066447 0.542532 1.024269 11 1 0 -1.129360 0.087988 2.211405 12 6 0 -0.126995 -1.637931 1.303044 13 1 0 0.958363 -1.622026 1.156904 14 1 0 -0.280026 -2.054246 2.307618 15 8 0 -1.837001 -1.680692 -3.019149 16 6 0 -0.507069 -0.373663 -1.626172 17 6 0 -0.025615 -1.671265 -1.563733 18 1 0 0.040078 0.526955 -1.388591 19 1 0 0.987872 -1.956646 -1.317042 20 6 0 -1.616596 -0.362282 -2.603708 21 8 0 -2.289964 0.544643 -3.014877 22 6 0 -0.825095 -2.488282 -2.507756 23 8 0 -0.708315 -3.640334 -2.829810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402434 0.000000 3 C 2.393395 2.742366 0.000000 4 C 1.391677 2.408137 1.388504 0.000000 5 H 1.085936 2.189732 3.345611 2.111409 0.000000 6 H 2.117581 3.364181 2.178675 1.086882 2.364654 7 H 3.366892 3.817966 1.087317 2.133222 4.213595 8 H 2.144191 1.086636 3.820712 3.379165 2.509433 9 C 2.902075 2.563854 1.513896 2.504143 3.984758 10 H 3.833604 3.323502 2.156494 3.384536 4.912830 11 H 3.457772 3.289797 2.113068 2.962132 4.485939 12 C 2.501754 1.512696 2.564718 2.908123 3.493178 13 H 3.396846 2.162451 3.337665 3.850115 4.329207 14 H 2.939163 2.106248 3.275219 3.446140 3.811035 15 O 3.205159 3.632042 3.627737 3.196521 3.255241 16 C 3.143156 2.977244 2.307114 2.836673 3.878771 17 C 2.799081 2.246933 3.016679 3.139436 3.402965 18 H 3.968885 3.661687 2.552274 3.494485 4.818942 19 H 3.476316 2.510817 3.740059 3.992757 4.102626 20 C 3.432390 3.782855 2.857005 2.936227 3.848374 21 O 4.296073 4.830506 3.330214 3.492792 4.665531 22 C 2.912095 2.846714 3.794829 3.411267 3.029942 23 O 3.468797 3.335956 4.840520 4.270109 3.284263 6 7 8 9 10 6 H 0.000000 7 H 2.497827 0.000000 8 H 4.231002 4.888541 0.000000 9 C 3.495425 2.238862 3.556480 0.000000 10 H 4.315943 2.527540 4.224740 1.094906 0.000000 11 H 3.833398 2.600376 4.246751 1.098711 1.745238 12 C 3.991583 3.556668 2.237570 1.562761 2.206707 13 H 4.931739 4.232645 2.539857 2.203935 2.344871 14 H 4.472408 4.238973 2.587112 2.193828 2.917239 15 O 3.251061 4.014052 4.039992 4.641203 4.991499 16 C 3.460457 2.697051 3.707444 2.871835 2.862372 17 C 3.880511 3.744923 2.637790 3.237596 3.406923 18 H 4.152865 2.679284 4.432971 2.821504 2.413054 19 H 4.840097 4.510014 2.612557 3.538164 3.546358 20 C 3.082260 2.972030 4.466887 3.943491 4.100431 21 O 3.346879 3.044547 5.591275 4.588443 4.676257 22 C 3.821416 4.465533 2.978902 4.389538 4.738764 23 O 4.624792 5.586705 3.073015 5.327799 5.740257 11 12 13 14 15 11 H 0.000000 12 C 2.192864 0.000000 13 H 2.897362 1.095268 0.000000 14 H 2.306467 1.098137 1.744868 0.000000 15 O 5.566657 4.648365 5.025626 5.562207 0.000000 16 C 3.915018 3.212963 3.383994 4.283761 2.327536 17 C 4.308699 2.868762 2.893528 3.898558 2.323670 18 H 3.810544 3.458257 3.455562 4.519626 3.325033 19 H 4.594903 2.865197 2.496648 3.841256 3.309566 20 C 4.860602 4.371373 4.728591 5.363794 1.399777 21 O 5.373040 5.299671 5.714005 6.254840 2.270971 22 C 5.385185 3.966439 4.166637 4.865523 1.392005 23 O 6.284227 4.629042 4.769201 5.393725 2.269357 16 17 18 19 20 16 C 0.000000 17 C 1.385448 0.000000 18 H 1.080244 2.206164 0.000000 19 H 2.199146 1.081414 2.659268 0.000000 20 C 1.478768 2.307857 2.238709 3.313723 0.000000 21 O 2.439366 3.484730 2.841517 4.459070 1.202080 22 C 2.312994 1.482520 3.330572 2.233224 2.270585 23 O 3.487174 2.438496 4.472527 2.828484 3.409065 21 22 23 21 O 0.000000 22 C 3.406119 0.000000 23 O 4.477711 1.201907 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 0.874526 -0.724784 1.417817 2 6 0 1.286274 -1.381592 0.249106 3 6 0 1.309917 1.359619 0.325097 4 6 0 0.878076 0.666559 1.448095 5 1 0 0.320602 -1.222843 2.207983 6 1 0 0.334968 1.141169 2.261171 7 1 0 1.145516 2.433624 0.283367 8 1 0 1.125383 -2.453665 0.174597 9 6 0 2.430460 0.782382 -0.513389 10 1 0 2.402931 1.196258 -1.526686 11 1 0 3.372840 1.140861 -0.076835 12 6 0 2.424463 -0.780044 -0.545195 13 1 0 2.421049 -1.148008 -1.576796 14 1 0 3.351923 -1.165384 -0.101081 15 8 0 -2.061640 0.021357 0.371280 16 6 0 -0.380472 0.687698 -1.094015 17 6 0 -0.393267 -0.697593 -1.077541 18 1 0 0.018351 1.317457 -1.875853 19 1 0 -0.050067 -1.340930 -1.876156 20 6 0 -1.485465 1.148560 -0.226056 21 8 0 -1.882135 2.257179 0.016049 22 6 0 -1.512346 -1.121744 -0.202542 23 8 0 -1.935786 -2.220147 0.039925 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2335291 0.8560456 0.6506675 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.4378072138 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.26D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Endo\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999815 0.016966 0.008089 0.004204 Ang= 2.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.681553146 A.U. after 13 cycles NFock= 13 Conv=0.97D-08 -V/T= 2.0091 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 0.006002672 -0.006701856 0.002217564 2 6 -0.012783340 -0.000486873 -0.003482117 3 6 -0.003072173 -0.000051788 -0.001405737 4 6 -0.003689172 0.002288036 0.002372796 5 1 0.004779333 -0.005039147 0.000847490 6 1 0.000720633 0.006050640 0.000048388 7 1 0.001809535 0.000898508 0.000666725 8 1 0.001569783 0.000183690 0.000584077 9 6 0.000582828 0.000166877 -0.000966011 10 1 0.000385016 -0.000028122 -0.000392414 11 1 0.000275366 -0.000908775 -0.000016009 12 6 0.001626193 0.001069398 -0.000709680 13 1 0.000171417 -0.000225865 -0.001036154 14 1 -0.000374765 0.001151575 0.000299473 15 8 0.000735416 0.001022505 0.001352412 16 6 -0.003900537 0.003577821 -0.001287007 17 6 0.003133606 -0.004410727 0.001722162 18 1 -0.000603793 0.001449317 -0.000555534 19 1 0.000132976 -0.001764919 0.000797938 20 6 -0.001909533 0.005922054 0.000840537 21 8 0.000426498 0.000624258 -0.001244215 22 6 0.003945233 -0.003839084 -0.000196228 23 8 0.000036807 -0.000947523 -0.000458456 ------------------------------------------------------------------- Cartesian Forces: Max 0.012783340 RMS 0.002811352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011630595 RMS 0.001966662 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 15 16 17 18 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 --- -0.03071 0.00031 0.00140 0.00478 0.00741 Eigenvalues --- 0.01219 0.01331 0.01914 0.02117 0.02172 Eigenvalues --- 0.02475 0.02643 0.03012 0.03327 0.03451 Eigenvalues --- 0.03561 0.03801 0.03862 0.04023 0.04232 Eigenvalues --- 0.04252 0.04392 0.04649 0.04972 0.05711 Eigenvalues --- 0.06426 0.06789 0.06894 0.07267 0.07884 Eigenvalues --- 0.08941 0.09408 0.10048 0.10588 0.11643 Eigenvalues --- 0.12096 0.15271 0.17024 0.18937 0.20408 Eigenvalues --- 0.21600 0.21877 0.23215 0.23941 0.25309 Eigenvalues --- 0.26833 0.27335 0.28113 0.28540 0.28862 Eigenvalues --- 0.28884 0.29011 0.29268 0.29288 0.29481 Eigenvalues --- 0.29559 0.29742 0.29902 0.30399 0.32562 Eigenvalues --- 0.36665 0.75229 0.76244 Eigenvectors required to have negative eigenvalues: R10 R6 D32 D5 D79 1 0.57661 0.52289 0.16720 -0.15603 0.15200 D71 D80 R2 D86 D6 1 -0.14761 0.13974 0.12845 -0.11898 -0.11801 RFO step: Lambda0=5.297210577D-07 Lambda=-3.77429425D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03552946 RMS(Int)= 0.00070799 Iteration 2 RMS(Cart)= 0.00087612 RMS(Int)= 0.00016959 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00016959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65022 -0.00715 0.00000 -0.02533 -0.02542 2.62479 R2 2.62989 0.01163 0.00000 0.02810 0.02793 2.65781 R3 2.05212 0.00065 0.00000 0.00178 0.00178 2.05390 R4 2.05344 0.00040 0.00000 0.00189 0.00189 2.05534 R5 2.85858 0.00070 0.00000 0.00474 0.00489 2.86347 R6 4.24609 -0.00002 0.00000 0.01728 0.01737 4.26346 R7 2.62389 0.00091 0.00000 0.00180 0.00173 2.62562 R8 2.05473 0.00007 0.00000 0.00023 0.00023 2.05496 R9 2.86085 -0.00091 0.00000 -0.00207 -0.00212 2.85873 R10 4.35981 -0.00012 0.00000 0.00869 0.00863 4.36844 R11 2.05391 -0.00011 0.00000 -0.00051 -0.00051 2.05340 R12 2.06907 0.00033 0.00000 0.00074 0.00074 2.06982 R13 2.07626 -0.00035 0.00000 -0.00115 -0.00115 2.07511 R14 2.95319 -0.00159 0.00000 -0.00960 -0.00948 2.94371 R15 2.06976 0.00030 0.00000 0.00005 0.00005 2.06981 R16 2.07518 -0.00011 0.00000 -0.00026 -0.00026 2.07492 R17 2.64519 0.00227 0.00000 0.00710 0.00714 2.65234 R18 2.63051 0.00325 0.00000 0.01369 0.01377 2.64428 R19 2.61812 0.00820 0.00000 0.01329 0.01326 2.63138 R20 2.04137 0.00078 0.00000 0.00240 0.00240 2.04376 R21 2.79447 -0.00084 0.00000 -0.00268 -0.00274 2.79173 R22 2.04358 0.00077 0.00000 0.00275 0.00275 2.04633 R23 2.80156 -0.00085 0.00000 -0.00275 -0.00274 2.79882 R24 2.27160 0.00066 0.00000 -0.00024 -0.00024 2.27136 R25 2.27128 0.00103 0.00000 -0.00031 -0.00031 2.27096 A1 2.07785 -0.00126 0.00000 -0.01314 -0.01331 2.06454 A2 2.14282 -0.00635 0.00000 -0.05576 -0.05563 2.08719 A3 2.03086 0.00757 0.00000 0.06751 0.06753 2.09839 A4 2.06659 -0.00059 0.00000 0.00777 0.00771 2.07429 A5 2.06264 0.00136 0.00000 0.02045 0.02078 2.08341 A6 1.70117 0.00368 0.00000 0.03040 0.03069 1.73186 A7 2.05753 -0.00070 0.00000 -0.02311 -0.02346 2.03407 A8 1.72053 0.00013 0.00000 -0.00317 -0.00389 1.71664 A9 1.70252 -0.00397 0.00000 -0.03829 -0.03868 1.66384 A10 2.06809 0.00090 0.00000 0.00881 0.00872 2.07681 A11 2.08041 -0.00014 0.00000 0.01596 0.01619 2.09659 A12 1.69536 0.00253 0.00000 0.02662 0.02689 1.72225 A13 2.05701 -0.00062 0.00000 -0.01982 -0.02003 2.03698 A14 1.72469 -0.00031 0.00000 -0.00484 -0.00530 1.71939 A15 1.66151 -0.00262 0.00000 -0.03397 -0.03447 1.62704 A16 2.07398 -0.00106 0.00000 -0.00352 -0.00367 2.07031 A17 2.03932 0.00665 0.00000 0.05627 0.05625 2.09557 A18 2.14419 -0.00572 0.00000 -0.05480 -0.05468 2.08951 A19 1.92819 -0.00059 0.00000 -0.00035 -0.00027 1.92792 A20 1.86542 0.00070 0.00000 0.00637 0.00647 1.87190 A21 1.97104 0.00043 0.00000 -0.00470 -0.00502 1.96602 A22 1.83999 0.00032 0.00000 0.00146 0.00142 1.84140 A23 1.93798 0.00043 0.00000 0.00433 0.00447 1.94245 A24 1.91514 -0.00130 0.00000 -0.00675 -0.00668 1.90846 A25 1.97119 0.00144 0.00000 -0.00057 -0.00067 1.97052 A26 1.93759 -0.00088 0.00000 -0.00680 -0.00674 1.93084 A27 1.85832 0.00015 0.00000 0.00606 0.00605 1.86437 A28 1.93378 0.00008 0.00000 0.00812 0.00817 1.94195 A29 1.91703 -0.00144 0.00000 -0.01149 -0.01146 1.90557 A30 1.83968 0.00057 0.00000 0.00469 0.00470 1.84439 A31 1.89963 0.00408 0.00000 0.01118 0.01109 1.91073 A32 1.86571 -0.00113 0.00000 -0.01070 -0.01089 1.85482 A33 1.57569 -0.00045 0.00000 -0.01582 -0.01559 1.56010 A34 1.66664 0.00154 0.00000 0.03108 0.03115 1.69779 A35 2.20797 0.00036 0.00000 0.00753 0.00725 2.21523 A36 1.87312 0.00111 0.00000 0.00600 0.00610 1.87922 A37 2.11648 -0.00146 0.00000 -0.01456 -0.01439 2.10209 A38 1.88021 -0.00003 0.00000 0.00081 0.00076 1.88097 A39 1.58850 -0.00057 0.00000 -0.01516 -0.01515 1.57335 A40 1.69982 0.00075 0.00000 0.01648 0.01659 1.71641 A41 2.19337 0.00069 0.00000 0.01193 0.01187 2.20524 A42 1.87555 0.00004 0.00000 0.00238 0.00230 1.87785 A43 2.10044 -0.00080 0.00000 -0.01502 -0.01488 2.08556 A44 1.88292 -0.00279 0.00000 -0.00792 -0.00813 1.87480 A45 2.11869 0.00131 0.00000 0.00356 0.00364 2.12233 A46 2.28130 0.00150 0.00000 0.00457 0.00465 2.28595 A47 1.88202 -0.00243 0.00000 -0.00756 -0.00765 1.87437 A48 2.12738 0.00103 0.00000 0.00011 0.00015 2.12753 A49 2.27374 0.00140 0.00000 0.00743 0.00747 2.28122 D1 -2.96688 -0.00119 0.00000 -0.00710 -0.00705 -2.97392 D2 0.64145 -0.00116 0.00000 -0.01247 -0.01246 0.62899 D3 -1.15169 0.00098 0.00000 0.00923 0.00910 -1.14260 D4 -0.10288 -0.00015 0.00000 -0.00229 -0.00209 -0.10497 D5 -2.77773 -0.00012 0.00000 -0.00765 -0.00751 -2.78525 D6 1.71230 0.00202 0.00000 0.01405 0.01405 1.72635 D7 -0.01741 0.00024 0.00000 0.00794 0.00793 -0.00949 D8 2.88961 -0.00112 0.00000 -0.00879 -0.00924 2.88036 D9 -2.89893 0.00136 0.00000 0.02190 0.02230 -2.87663 D10 0.00809 0.00000 0.00000 0.00517 0.00513 0.01322 D11 -0.60397 -0.00024 0.00000 -0.00728 -0.00719 -0.61116 D12 -2.78815 -0.00075 0.00000 -0.01228 -0.01223 -2.80038 D13 1.50137 -0.00106 0.00000 -0.01779 -0.01775 1.48362 D14 3.00193 -0.00024 0.00000 -0.02084 -0.02054 2.98139 D15 0.81775 -0.00075 0.00000 -0.02584 -0.02557 0.79217 D16 -1.17592 -0.00107 0.00000 -0.03136 -0.03110 -1.20702 D17 1.18839 0.00210 0.00000 0.01115 0.01086 1.19926 D18 -0.99579 0.00158 0.00000 0.00615 0.00583 -0.98996 D19 -2.98946 0.00127 0.00000 0.00064 0.00031 -2.98915 D20 1.01880 0.00036 0.00000 -0.00863 -0.00869 1.01011 D21 -3.02745 0.00086 0.00000 -0.00184 -0.00193 -3.02939 D22 -0.91934 0.00003 0.00000 -0.01789 -0.01799 -0.93733 D23 3.11899 0.00071 0.00000 0.00633 0.00634 3.12533 D24 -0.92726 0.00121 0.00000 0.01312 0.01310 -0.91416 D25 1.18085 0.00038 0.00000 -0.00293 -0.00296 1.17790 D26 -1.07308 -0.00098 0.00000 -0.02801 -0.02769 -1.10077 D27 1.16385 -0.00048 0.00000 -0.02122 -0.02093 1.14292 D28 -3.01122 -0.00131 0.00000 -0.03727 -0.03699 -3.04821 D29 2.95279 0.00056 0.00000 0.00298 0.00292 2.95571 D30 0.06064 0.00021 0.00000 0.00454 0.00433 0.06496 D31 -0.61047 0.00078 0.00000 0.01091 0.01100 -0.59947 D32 2.78056 0.00043 0.00000 0.01247 0.01241 2.79297 D33 1.13578 -0.00082 0.00000 -0.00945 -0.00953 1.12625 D34 -1.75638 -0.00117 0.00000 -0.00789 -0.00812 -1.76449 D35 2.75914 -0.00021 0.00000 -0.02213 -0.02224 2.73689 D36 -1.53080 0.00026 0.00000 -0.01710 -0.01716 -1.54796 D37 0.57686 -0.00063 0.00000 -0.02404 -0.02416 0.55270 D38 -0.80147 0.00037 0.00000 -0.00746 -0.00769 -0.80916 D39 1.19177 0.00084 0.00000 -0.00243 -0.00260 1.18917 D40 -2.98375 -0.00005 0.00000 -0.00937 -0.00960 -2.99335 D41 0.99336 -0.00159 0.00000 -0.03638 -0.03617 0.95720 D42 2.98661 -0.00112 0.00000 -0.03135 -0.03108 2.95553 D43 -1.18892 -0.00201 0.00000 -0.03829 -0.03808 -1.22700 D44 -0.95591 0.00020 0.00000 -0.00476 -0.00475 -0.96065 D45 3.08357 0.00027 0.00000 -0.00399 -0.00406 3.07951 D46 0.96373 0.00169 0.00000 0.01049 0.01046 0.97419 D47 -3.05718 -0.00130 0.00000 -0.01952 -0.01950 -3.07668 D48 0.98230 -0.00123 0.00000 -0.01875 -0.01881 0.96348 D49 -1.13754 0.00019 0.00000 -0.00427 -0.00429 -1.14183 D50 1.14434 -0.00001 0.00000 0.00959 0.00927 1.15362 D51 -1.09936 0.00006 0.00000 0.01037 0.00996 -1.08941 D52 3.06398 0.00149 0.00000 0.02485 0.02448 3.08846 D53 0.01725 -0.00039 0.00000 0.01670 0.01664 0.03389 D54 2.20350 -0.00040 0.00000 0.01362 0.01360 2.21710 D55 -2.05426 -0.00052 0.00000 0.01723 0.01720 -2.03706 D56 -2.15970 -0.00026 0.00000 0.01736 0.01735 -2.14236 D57 0.02654 -0.00027 0.00000 0.01428 0.01430 0.04084 D58 2.05197 -0.00039 0.00000 0.01789 0.01790 2.06987 D59 2.09636 -0.00012 0.00000 0.01710 0.01704 2.11340 D60 -2.00058 -0.00013 0.00000 0.01402 0.01400 -1.98658 D61 0.02484 -0.00025 0.00000 0.01763 0.01760 0.04244 D62 -0.13968 0.00001 0.00000 0.02559 0.02559 -0.11409 D63 3.02462 -0.00064 0.00000 0.01716 0.01716 3.04178 D64 0.14220 0.00020 0.00000 -0.02401 -0.02404 0.11816 D65 -3.00812 0.00022 0.00000 -0.02660 -0.02662 -3.03474 D66 -0.03922 0.00112 0.00000 0.01526 0.01512 -0.02410 D67 -1.86512 0.00155 0.00000 0.02866 0.02866 -1.83646 D68 1.77617 0.00197 0.00000 0.03509 0.03508 1.81125 D69 1.76489 -0.00024 0.00000 -0.01112 -0.01130 1.75360 D70 -0.06100 0.00018 0.00000 0.00228 0.00224 -0.05876 D71 -2.70290 0.00060 0.00000 0.00872 0.00867 -2.69424 D72 -1.81087 -0.00058 0.00000 -0.01748 -0.01762 -1.82849 D73 2.64642 -0.00015 0.00000 -0.00408 -0.00408 2.64234 D74 0.00452 0.00027 0.00000 0.00236 0.00235 0.00687 D75 -1.83157 0.00003 0.00000 -0.01858 -0.01869 -1.85025 D76 1.28446 0.00075 0.00000 -0.00913 -0.00923 1.27524 D77 0.08174 -0.00037 0.00000 -0.01738 -0.01730 0.06444 D78 -3.08542 0.00035 0.00000 -0.00793 -0.00784 -3.09325 D79 2.81665 -0.00019 0.00000 -0.01708 -0.01709 2.79957 D80 -0.35050 0.00054 0.00000 -0.00763 -0.00763 -0.35813 D81 1.85219 0.00024 0.00000 0.02168 0.02171 1.87390 D82 -1.27970 0.00021 0.00000 0.02463 0.02468 -1.25503 D83 -0.08977 -0.00003 0.00000 0.01379 0.01373 -0.07604 D84 3.06153 -0.00005 0.00000 0.01674 0.01669 3.07822 D85 -2.76341 -0.00013 0.00000 0.01098 0.01095 -2.75246 D86 0.38789 -0.00015 0.00000 0.01392 0.01391 0.40180 Item Value Threshold Converged? Maximum Force 0.011631 0.000450 NO RMS Force 0.001967 0.000300 NO Maximum Displacement 0.133957 0.001800 NO RMS Displacement 0.035624 0.001200 NO Predicted change in Energy=-1.984472D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.191161 -2.457953 0.109256 2 6 0 -0.830157 -2.603172 0.345572 3 6 0 -1.866876 -0.079418 0.243768 4 6 0 -2.722544 -1.157036 0.051253 5 1 0 -2.762241 -3.299863 -0.273305 6 1 0 -3.712212 -0.991297 -0.365653 7 1 0 -2.226676 0.924142 0.029450 8 1 0 -0.380657 -3.587535 0.236331 9 6 0 -0.705977 -0.194320 1.206884 10 1 0 0.075037 0.530549 0.953382 11 1 0 -1.073748 0.104791 2.197391 12 6 0 -0.132006 -1.640383 1.284561 13 1 0 0.949482 -1.648359 1.111371 14 1 0 -0.272501 -2.030141 2.301396 15 8 0 -1.777154 -1.661154 -3.077809 16 6 0 -0.522463 -0.365184 -1.614928 17 6 0 -0.032596 -1.666802 -1.545778 18 1 0 0.006261 0.542528 -1.357671 19 1 0 0.972696 -1.960484 -1.270558 20 6 0 -1.597215 -0.343758 -2.628299 21 8 0 -2.265710 0.562156 -3.049161 22 6 0 -0.788290 -2.482101 -2.524441 23 8 0 -0.666486 -3.633867 -2.845037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388980 0.000000 3 C 2.404305 2.730291 0.000000 4 C 1.406455 2.399805 1.389421 0.000000 5 H 1.086876 2.145073 3.382353 2.167630 0.000000 6 H 2.165690 3.377903 2.146668 1.086611 2.498089 7 H 3.383223 3.806855 1.087438 2.139547 4.268572 8 H 2.137763 1.087637 3.809959 3.380239 2.452433 9 C 2.921402 2.561220 1.512773 2.515721 4.007940 10 H 3.844391 3.317984 2.155607 3.389431 4.922090 11 H 3.489494 3.289625 2.116513 2.986075 4.532881 12 C 2.507964 1.515282 2.555315 2.909564 3.478356 13 H 3.394601 2.159915 3.338590 3.853443 4.292049 14 H 2.944445 2.112958 3.252874 3.439211 3.800011 15 O 3.311144 3.674743 3.680056 3.307405 3.394261 16 C 3.183873 2.991124 2.311679 2.871157 3.927964 17 C 2.832748 2.256124 3.014440 3.169572 3.425936 18 H 3.997928 3.673699 2.541667 3.509981 4.858439 19 H 3.487313 2.505035 3.727568 4.005934 4.091235 20 C 3.509531 3.812774 2.896785 3.017911 3.954977 21 O 4.370608 4.858429 3.378472 3.574477 4.781957 22 C 2.984123 2.872871 3.820892 3.483006 3.103680 23 O 3.526366 3.356949 4.859605 4.330192 3.334300 6 7 8 9 10 6 H 0.000000 7 H 2.455979 0.000000 8 H 4.266392 4.879121 0.000000 9 C 3.485039 2.224823 3.544251 0.000000 10 H 4.289420 2.511265 4.204812 1.095299 0.000000 11 H 3.838241 2.588541 4.237854 1.098102 1.746006 12 C 3.995297 3.541149 2.225313 1.557746 2.205786 13 H 4.934037 4.228037 2.509058 2.205424 2.353137 14 H 4.474814 4.208127 2.588758 2.180848 2.914629 15 O 3.398375 4.067049 4.079788 4.653774 4.948199 16 C 3.482414 2.696421 3.718980 2.832930 2.784880 17 C 3.922828 3.742770 2.643156 3.193555 3.329526 18 H 4.142918 2.656265 4.443869 2.761733 2.312107 19 H 4.868936 4.499674 2.597994 3.474909 3.457881 20 C 3.164189 3.011216 4.495355 3.940212 4.048368 21 O 3.421521 3.100065 5.618525 4.595535 4.636858 22 C 3.928382 4.493752 3.001668 4.377614 4.681522 23 O 4.733600 5.610020 3.094943 5.315083 5.685086 11 12 13 14 15 11 H 0.000000 12 C 2.183064 0.000000 13 H 2.889019 1.095297 0.000000 14 H 2.282707 1.098000 1.747901 0.000000 15 O 5.607234 4.662319 4.998393 5.597855 0.000000 16 C 3.880537 3.191493 3.353485 4.262881 2.322458 17 C 4.270112 2.832208 2.832889 3.871733 2.321773 18 H 3.741190 3.430104 3.433048 4.481641 3.315970 19 H 4.525479 2.802046 2.402404 3.783414 3.304153 20 C 4.874680 4.374763 4.708799 5.375933 1.403556 21 O 5.399654 5.308957 5.703847 6.270674 2.276536 22 C 5.391585 3.955717 4.115107 4.874322 1.399293 23 O 6.290430 4.616626 4.712405 5.404899 2.275822 16 17 18 19 20 16 C 0.000000 17 C 1.392466 0.000000 18 H 1.081513 2.217664 0.000000 19 H 2.213384 1.082870 2.684521 0.000000 20 C 1.477320 2.317397 2.229604 3.325914 0.000000 21 O 2.440471 3.495027 2.832557 4.473747 1.201953 22 C 2.319314 1.481069 3.337820 2.223821 2.288593 23 O 3.495454 2.441154 4.484097 2.822431 3.426084 21 22 23 21 O 0.000000 22 C 3.424267 0.000000 23 O 4.495086 1.201742 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 0.938710 -0.737755 1.444081 2 6 0 1.309723 -1.368611 0.263558 3 6 0 1.324051 1.360691 0.335606 4 6 0 0.940958 0.668297 1.477674 5 1 0 0.420408 -1.302683 2.214483 6 1 0 0.434100 1.194456 2.282022 7 1 0 1.163496 2.435328 0.292034 8 1 0 1.161704 -2.442350 0.173389 9 6 0 2.395038 0.795870 -0.571284 10 1 0 2.296365 1.206138 -1.582038 11 1 0 3.361937 1.160319 -0.199651 12 6 0 2.403760 -0.761723 -0.591339 13 1 0 2.351092 -1.146123 -1.615613 14 1 0 3.359150 -1.122356 -0.187883 15 8 0 -2.097329 0.005436 0.351465 16 6 0 -0.393003 0.701080 -1.064572 17 6 0 -0.388871 -0.691364 -1.057885 18 1 0 0.002591 1.348274 -1.835491 19 1 0 -0.032153 -1.335974 -1.851509 20 6 0 -1.512717 1.150306 -0.211981 21 8 0 -1.920674 2.253192 0.036822 22 6 0 -1.515111 -1.138279 -0.206172 23 8 0 -1.923737 -2.241892 0.037231 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2211340 0.8454201 0.6446942 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.4412000321 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.39D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Endo\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.002139 -0.006330 -0.003571 Ang= -0.87 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683190950 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0092 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 -0.000377575 0.001099550 -0.001945968 2 6 0.000938283 -0.001122354 0.002085840 3 6 -0.001298102 -0.000026888 0.000375222 4 6 0.000772280 0.000268214 0.000000603 5 1 -0.001020755 0.000691020 0.000402822 6 1 -0.000117223 -0.000644300 -0.000094851 7 1 -0.000017511 0.000002937 -0.000042312 8 1 0.000086500 0.000127940 -0.000154941 9 6 0.000594999 0.000017921 -0.000038427 10 1 -0.000011337 -0.000122101 0.000153908 11 1 -0.000237224 -0.000152885 -0.000002988 12 6 0.000643233 -0.000113710 0.000009772 13 1 -0.000064292 0.000178828 -0.000308033 14 1 0.000108407 -0.000157377 -0.000073753 15 8 -0.000668556 -0.000325572 0.001374923 16 6 0.000166765 -0.001528529 -0.000520655 17 6 0.002489247 0.001236326 -0.000696518 18 1 -0.000389423 -0.000057742 -0.000011498 19 1 -0.000812292 -0.000085161 0.001199801 20 6 -0.000960010 -0.000970643 0.000063791 21 8 0.000965301 -0.000118234 -0.000590862 22 6 -0.001152732 0.001404069 -0.000842423 23 8 0.000362018 0.000398693 -0.000343454 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489247 RMS 0.000766117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001488920 RMS 0.000361204 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 15 16 17 18 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 --- -0.03075 0.00119 0.00234 0.00707 0.01013 Eigenvalues --- 0.01224 0.01346 0.01913 0.02091 0.02172 Eigenvalues --- 0.02475 0.02621 0.03011 0.03315 0.03461 Eigenvalues --- 0.03572 0.03799 0.03849 0.04017 0.04180 Eigenvalues --- 0.04235 0.04379 0.04633 0.04974 0.05708 Eigenvalues --- 0.06485 0.06758 0.06861 0.07259 0.07876 Eigenvalues --- 0.09294 0.09786 0.10038 0.10609 0.11649 Eigenvalues --- 0.12066 0.15264 0.17074 0.18977 0.20448 Eigenvalues --- 0.21623 0.21913 0.23225 0.23958 0.25318 Eigenvalues --- 0.26929 0.27373 0.28130 0.28540 0.28863 Eigenvalues --- 0.28887 0.29016 0.29283 0.29303 0.29493 Eigenvalues --- 0.29562 0.29777 0.29913 0.30418 0.32990 Eigenvalues --- 0.37163 0.75233 0.76278 Eigenvectors required to have negative eigenvalues: R10 R6 D32 D5 D71 1 0.59008 0.52768 0.16673 -0.16259 -0.15143 D79 R2 D80 D6 D34 1 0.13662 0.12863 0.12190 -0.12079 0.10917 RFO step: Lambda0=1.658718996D-05 Lambda=-4.10559297D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01836881 RMS(Int)= 0.00023560 Iteration 2 RMS(Cart)= 0.00029708 RMS(Int)= 0.00008683 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62479 0.00149 0.00000 0.00413 0.00413 2.62892 R2 2.65781 -0.00106 0.00000 -0.00639 -0.00647 2.65134 R3 2.05390 -0.00014 0.00000 -0.00051 -0.00051 2.05339 R4 2.05534 -0.00007 0.00000 -0.00037 -0.00037 2.05497 R5 2.86347 -0.00012 0.00000 -0.00011 -0.00008 2.86338 R6 4.26346 0.00020 0.00000 0.03632 0.03634 4.29979 R7 2.62562 -0.00077 0.00000 0.00390 0.00383 2.62945 R8 2.05496 0.00002 0.00000 0.00002 0.00002 2.05498 R9 2.85873 0.00074 0.00000 0.00351 0.00356 2.86228 R10 4.36844 0.00024 0.00000 -0.07818 -0.07820 4.29024 R11 2.05340 0.00005 0.00000 0.00001 0.00001 2.05341 R12 2.06982 -0.00013 0.00000 -0.00014 -0.00014 2.06968 R13 2.07511 0.00004 0.00000 -0.00024 -0.00024 2.07487 R14 2.94371 0.00033 0.00000 -0.00093 -0.00083 2.94288 R15 2.06981 -0.00002 0.00000 -0.00024 -0.00024 2.06957 R16 2.07492 -0.00002 0.00000 0.00010 0.00010 2.07502 R17 2.65234 -0.00099 0.00000 -0.00687 -0.00691 2.64542 R18 2.64428 -0.00094 0.00000 0.00174 0.00169 2.64597 R19 2.63138 -0.00113 0.00000 0.00330 0.00335 2.63473 R20 2.04376 -0.00024 0.00000 0.00045 0.00045 2.04422 R21 2.79173 0.00031 0.00000 0.00454 0.00455 2.79628 R22 2.04633 -0.00042 0.00000 -0.00225 -0.00225 2.04408 R23 2.79882 0.00043 0.00000 -0.00274 -0.00271 2.79610 R24 2.27136 -0.00042 0.00000 -0.00033 -0.00033 2.27103 R25 2.27096 -0.00025 0.00000 -0.00004 -0.00004 2.27092 A1 2.06454 0.00019 0.00000 0.00391 0.00394 2.06848 A2 2.08719 0.00115 0.00000 0.00912 0.00906 2.09625 A3 2.09839 -0.00125 0.00000 -0.00819 -0.00834 2.09005 A4 2.07429 0.00028 0.00000 0.00284 0.00275 2.07705 A5 2.08341 -0.00007 0.00000 0.00341 0.00328 2.08669 A6 1.73186 -0.00051 0.00000 -0.00518 -0.00510 1.72676 A7 2.03407 -0.00004 0.00000 0.00071 0.00079 2.03486 A8 1.71664 0.00007 0.00000 0.00743 0.00749 1.72413 A9 1.66384 0.00005 0.00000 -0.01779 -0.01790 1.64594 A10 2.07681 -0.00008 0.00000 -0.00054 -0.00070 2.07611 A11 2.09659 0.00000 0.00000 -0.00741 -0.00755 2.08904 A12 1.72225 -0.00017 0.00000 0.00558 0.00566 1.72791 A13 2.03698 0.00014 0.00000 -0.00269 -0.00278 2.03420 A14 1.71939 0.00016 0.00000 0.00296 0.00305 1.72243 A15 1.62704 -0.00014 0.00000 0.01777 0.01768 1.64472 A16 2.07031 0.00024 0.00000 -0.00192 -0.00191 2.06840 A17 2.09557 -0.00078 0.00000 -0.00557 -0.00557 2.09000 A18 2.08951 0.00055 0.00000 0.00673 0.00670 2.09621 A19 1.92792 0.00006 0.00000 0.00080 0.00084 1.92876 A20 1.87190 -0.00017 0.00000 -0.00353 -0.00350 1.86840 A21 1.96602 0.00019 0.00000 0.00207 0.00197 1.96799 A22 1.84140 0.00008 0.00000 0.00301 0.00300 1.84440 A23 1.94245 -0.00016 0.00000 -0.00177 -0.00177 1.94068 A24 1.90846 -0.00002 0.00000 -0.00062 -0.00056 1.90790 A25 1.97052 -0.00030 0.00000 -0.00100 -0.00113 1.96939 A26 1.93084 0.00010 0.00000 -0.00143 -0.00140 1.92945 A27 1.86437 -0.00001 0.00000 0.00182 0.00186 1.86623 A28 1.94195 0.00008 0.00000 -0.00146 -0.00143 1.94052 A29 1.90557 0.00013 0.00000 0.00189 0.00193 1.90750 A30 1.84439 0.00002 0.00000 0.00052 0.00050 1.84489 A31 1.91073 -0.00053 0.00000 -0.00258 -0.00286 1.90787 A32 1.85482 0.00017 0.00000 0.01609 0.01593 1.87075 A33 1.56010 -0.00006 0.00000 0.00443 0.00451 1.56461 A34 1.69779 -0.00012 0.00000 0.01165 0.01178 1.70956 A35 2.21523 -0.00013 0.00000 -0.00352 -0.00379 2.21144 A36 1.87922 0.00017 0.00000 -0.00306 -0.00322 1.87599 A37 2.10209 -0.00003 0.00000 -0.00760 -0.00774 2.09435 A38 1.88097 0.00014 0.00000 -0.01286 -0.01300 1.86797 A39 1.57335 -0.00040 0.00000 -0.01037 -0.01018 1.56317 A40 1.71641 0.00016 0.00000 -0.00739 -0.00738 1.70903 A41 2.20524 0.00035 0.00000 0.00742 0.00708 2.21232 A42 1.87785 -0.00072 0.00000 -0.00141 -0.00147 1.87638 A43 2.08556 0.00047 0.00000 0.01002 0.00984 2.09540 A44 1.87480 0.00028 0.00000 0.00104 0.00088 1.87568 A45 2.12233 -0.00009 0.00000 0.00292 0.00298 2.12531 A46 2.28595 -0.00019 0.00000 -0.00386 -0.00379 2.28216 A47 1.87437 0.00075 0.00000 0.00116 0.00102 1.87539 A48 2.12753 -0.00035 0.00000 -0.00221 -0.00215 2.12538 A49 2.28122 -0.00040 0.00000 0.00112 0.00118 2.28240 D1 -2.97392 0.00013 0.00000 0.00392 0.00394 -2.96998 D2 0.62899 -0.00027 0.00000 -0.01277 -0.01279 0.61620 D3 -1.14260 -0.00001 0.00000 0.01044 0.01054 -1.13206 D4 -0.10497 0.00030 0.00000 0.02214 0.02222 -0.08275 D5 -2.78525 -0.00011 0.00000 0.00545 0.00549 -2.77976 D6 1.72635 0.00016 0.00000 0.02865 0.02882 1.75517 D7 -0.00949 0.00017 0.00000 0.01082 0.01084 0.00135 D8 2.88036 0.00031 0.00000 0.00845 0.00842 2.88879 D9 -2.87663 -0.00038 0.00000 -0.01033 -0.01017 -2.88680 D10 0.01322 -0.00024 0.00000 -0.01270 -0.01258 0.00064 D11 -0.61116 0.00049 0.00000 0.02343 0.02341 -0.58775 D12 -2.80038 0.00053 0.00000 0.02726 0.02726 -2.77312 D13 1.48362 0.00046 0.00000 0.02637 0.02636 1.50997 D14 2.98139 0.00001 0.00000 0.00658 0.00659 2.98798 D15 0.79217 0.00005 0.00000 0.01041 0.01044 0.80261 D16 -1.20702 -0.00002 0.00000 0.00953 0.00953 -1.19748 D17 1.19926 -0.00009 0.00000 0.00745 0.00742 1.20668 D18 -0.98996 -0.00005 0.00000 0.01128 0.01127 -0.97869 D19 -2.98915 -0.00012 0.00000 0.01039 0.01036 -2.97879 D20 1.01011 -0.00052 0.00000 -0.02804 -0.02784 0.98226 D21 -3.02939 -0.00027 0.00000 -0.02762 -0.02748 -3.05687 D22 -0.93733 0.00015 0.00000 -0.01987 -0.01977 -0.95710 D23 3.12533 -0.00035 0.00000 -0.02439 -0.02427 3.10107 D24 -0.91416 -0.00009 0.00000 -0.02397 -0.02391 -0.93807 D25 1.17790 0.00033 0.00000 -0.01622 -0.01620 1.16170 D26 -1.10077 -0.00036 0.00000 -0.02613 -0.02600 -1.12677 D27 1.14292 -0.00011 0.00000 -0.02571 -0.02564 1.11728 D28 -3.04821 0.00031 0.00000 -0.01796 -0.01792 -3.06613 D29 2.95571 -0.00005 0.00000 0.01306 0.01304 2.96875 D30 0.06496 0.00000 0.00000 0.01724 0.01728 0.08224 D31 -0.59947 0.00015 0.00000 -0.01629 -0.01624 -0.61572 D32 2.79297 0.00020 0.00000 -0.01212 -0.01201 2.78096 D33 1.12625 -0.00012 0.00000 0.00630 0.00617 1.13242 D34 -1.76449 -0.00006 0.00000 0.01048 0.01041 -1.75409 D35 2.73689 -0.00011 0.00000 0.02578 0.02572 2.76261 D36 -1.54796 -0.00008 0.00000 0.02781 0.02776 -1.52020 D37 0.55270 -0.00010 0.00000 0.02595 0.02593 0.57863 D38 -0.80916 0.00003 0.00000 -0.00240 -0.00237 -0.81153 D39 1.18917 0.00007 0.00000 -0.00037 -0.00033 1.18884 D40 -2.99335 0.00005 0.00000 -0.00223 -0.00216 -2.99551 D41 0.95720 0.00017 0.00000 0.00984 0.00989 0.96709 D42 2.95553 0.00020 0.00000 0.01187 0.01193 2.96746 D43 -1.22700 0.00018 0.00000 0.01001 0.01010 -1.21689 D44 -0.96065 -0.00023 0.00000 -0.02369 -0.02385 -0.98451 D45 3.07951 -0.00010 0.00000 -0.02507 -0.02515 3.05436 D46 0.97419 -0.00005 0.00000 -0.01876 -0.01880 0.95539 D47 -3.07668 -0.00015 0.00000 -0.02541 -0.02549 -3.10217 D48 0.96348 -0.00002 0.00000 -0.02680 -0.02679 0.93669 D49 -1.14183 0.00003 0.00000 -0.02049 -0.02045 -1.16228 D50 1.15362 -0.00029 0.00000 -0.02661 -0.02674 1.12688 D51 -1.08941 -0.00016 0.00000 -0.02800 -0.02803 -1.11744 D52 3.08846 -0.00011 0.00000 -0.02169 -0.02169 3.06677 D53 0.03389 -0.00001 0.00000 -0.02758 -0.02759 0.00631 D54 2.21710 -0.00003 0.00000 -0.03142 -0.03144 2.18565 D55 -2.03706 0.00011 0.00000 -0.03049 -0.03050 -2.06756 D56 -2.14236 -0.00011 0.00000 -0.02884 -0.02882 -2.17117 D57 0.04084 -0.00014 0.00000 -0.03268 -0.03267 0.00817 D58 2.06987 0.00001 0.00000 -0.03175 -0.03173 2.03814 D59 2.11340 -0.00011 0.00000 -0.03111 -0.03110 2.08230 D60 -1.98658 -0.00014 0.00000 -0.03495 -0.03496 -2.02154 D61 0.04244 0.00001 0.00000 -0.03402 -0.03402 0.00843 D62 -0.11409 -0.00044 0.00000 -0.03871 -0.03864 -0.15273 D63 3.04178 -0.00062 0.00000 -0.04473 -0.04465 2.99712 D64 0.11816 0.00047 0.00000 0.03440 0.03437 0.15253 D65 -3.03474 0.00034 0.00000 0.03978 0.03975 -2.99499 D66 -0.02410 0.00005 0.00000 0.02529 0.02537 0.00127 D67 -1.83646 0.00029 0.00000 0.04619 0.04636 -1.79010 D68 1.81125 0.00000 0.00000 0.01101 0.01114 1.82239 D69 1.75360 0.00005 0.00000 0.04291 0.04286 1.79645 D70 -0.05876 0.00029 0.00000 0.06382 0.06385 0.00509 D71 -2.69424 0.00000 0.00000 0.02864 0.02863 -2.66561 D72 -1.82849 0.00006 0.00000 0.00706 0.00706 -1.82142 D73 2.64234 0.00029 0.00000 0.02796 0.02806 2.67040 D74 0.00687 0.00000 0.00000 -0.00721 -0.00717 -0.00030 D75 -1.85025 0.00011 0.00000 0.00711 0.00723 -1.84302 D76 1.27524 0.00032 0.00000 0.01398 0.01406 1.28929 D77 0.06444 0.00028 0.00000 0.02819 0.02817 0.09261 D78 -3.09325 0.00050 0.00000 0.03505 0.03500 -3.05826 D79 2.79957 0.00025 0.00000 -0.00377 -0.00368 2.79588 D80 -0.35813 0.00047 0.00000 0.00310 0.00314 -0.35499 D81 1.87390 -0.00029 0.00000 -0.03341 -0.03347 1.84044 D82 -1.25503 -0.00014 0.00000 -0.03942 -0.03948 -1.29450 D83 -0.07604 -0.00030 0.00000 -0.01608 -0.01605 -0.09209 D84 3.07822 -0.00016 0.00000 -0.02208 -0.02206 3.05616 D85 -2.75246 -0.00057 0.00000 -0.04783 -0.04782 -2.80028 D86 0.40180 -0.00042 0.00000 -0.05383 -0.05383 0.34797 Item Value Threshold Converged? Maximum Force 0.001489 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.098404 0.001800 NO RMS Displacement 0.018375 0.001200 NO Predicted change in Energy=-2.101765D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.201551 -2.447767 0.108270 2 6 0 -0.841717 -2.610799 0.352423 3 6 0 -1.849219 -0.075084 0.228904 4 6 0 -2.719375 -1.145298 0.045627 5 1 0 -2.792885 -3.281444 -0.260538 6 1 0 -3.708986 -0.977970 -0.370798 7 1 0 -2.202973 0.932299 0.022567 8 1 0 -0.401191 -3.599032 0.243504 9 6 0 -0.699421 -0.201895 1.206690 10 1 0 0.087145 0.522586 0.970134 11 1 0 -1.082781 0.088142 2.193840 12 6 0 -0.128342 -1.648822 1.280670 13 1 0 0.950031 -1.658900 1.089870 14 1 0 -0.253384 -2.036483 2.300378 15 8 0 -1.789680 -1.680450 -3.053524 16 6 0 -0.542120 -0.361922 -1.605073 17 6 0 -0.025049 -1.655305 -1.544236 18 1 0 -0.019648 0.555104 -1.367844 19 1 0 0.975382 -1.939119 -1.246553 20 6 0 -1.615388 -0.359609 -2.623742 21 8 0 -2.279184 0.541245 -3.062042 22 6 0 -0.768442 -2.478432 -2.523595 23 8 0 -0.614413 -3.619706 -2.866959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391164 0.000000 3 C 2.401731 2.731330 0.000000 4 C 1.403029 2.401544 1.391445 0.000000 5 H 1.086606 2.152334 3.377987 2.159227 0.000000 6 H 2.159206 3.377930 2.152575 1.086618 2.481409 7 H 3.381153 3.809904 1.087446 2.140937 4.264244 8 H 2.141261 1.087443 3.809883 3.381412 2.464776 9 C 2.916652 2.559851 1.514655 2.513621 4.002370 10 H 3.847588 3.326026 2.157808 3.393097 4.927450 11 H 3.468728 3.276157 2.115429 2.968944 4.505833 12 C 2.512176 1.515237 2.558179 2.914158 3.484331 13 H 3.393865 2.158773 3.329495 3.849516 4.297170 14 H 2.961392 2.114356 3.268758 3.458211 3.815400 15 O 3.279536 3.655771 3.654460 3.279552 3.371999 16 C 3.168596 2.996497 2.270299 2.842346 3.923943 17 C 2.845335 2.275353 2.994781 3.169726 3.457329 18 H 3.994602 3.695681 2.508799 3.489669 4.861694 19 H 3.491012 2.511917 3.691879 3.993884 4.119938 20 C 3.488249 3.811034 2.876321 2.993598 3.938065 21 O 4.357878 4.864182 3.375657 3.563117 4.767103 22 C 2.996907 2.879995 3.810565 3.490600 3.140800 23 O 3.569935 3.381417 4.865537 4.363109 3.413736 6 7 8 9 10 6 H 0.000000 7 H 2.464131 0.000000 8 H 4.264838 4.881414 0.000000 9 C 3.485433 2.224683 3.543615 0.000000 10 H 4.296554 2.512049 4.213573 1.095225 0.000000 11 H 3.822422 2.584929 4.226538 1.097975 1.747834 12 C 3.999800 3.542472 2.225641 1.557306 2.204060 13 H 4.929874 4.218399 2.511225 2.203907 2.348998 14 H 4.494087 4.219359 2.587304 2.181929 2.904194 15 O 3.372571 4.057045 4.059464 4.639420 4.956376 16 C 3.454272 2.661326 3.730413 2.820703 2.794642 17 C 3.925192 3.727455 2.667502 3.183515 3.328341 18 H 4.117722 2.615804 4.472008 2.768278 2.340642 19 H 4.861487 4.467399 2.621170 3.441121 3.429673 20 C 3.137082 3.002871 4.493244 3.941583 4.073430 21 O 3.405165 3.110233 5.620977 4.611939 4.675287 22 C 3.941157 4.491537 3.007898 4.370630 4.684472 23 O 4.773466 5.620822 3.117830 5.318202 5.689820 11 12 13 14 15 11 H 0.000000 12 C 2.182172 0.000000 13 H 2.898832 1.095169 0.000000 14 H 2.283260 1.098053 1.748172 0.000000 15 O 5.582334 4.641798 4.967313 5.581329 0.000000 16 C 3.863497 3.186666 3.342363 4.259116 2.322269 17 C 4.258122 2.826801 2.808791 3.870205 2.322177 18 H 3.746184 3.447279 3.447093 4.497422 3.312436 19 H 4.492451 2.772965 2.353304 3.755006 3.313249 20 C 4.867571 4.372392 4.696856 5.377167 1.399898 21 O 5.409342 5.318051 5.701478 6.285228 2.274998 22 C 5.379618 3.945936 4.084350 4.871480 1.400188 23 O 6.291199 4.617734 4.684948 5.416485 2.275253 16 17 18 19 20 16 C 0.000000 17 C 1.394239 0.000000 18 H 1.081753 2.217442 0.000000 19 H 2.217859 1.081678 2.688111 0.000000 20 C 1.479728 2.318047 2.227187 3.332205 0.000000 21 O 2.440463 3.494237 2.824181 4.476651 1.201777 22 C 2.318300 1.479633 3.331484 2.227693 2.284023 23 O 3.494386 2.440454 4.475503 2.824452 3.418968 21 22 23 21 O 0.000000 22 C 3.419168 0.000000 23 O 4.485871 1.201720 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 0.937405 -0.700455 1.462607 2 6 0 1.313925 -1.366544 0.300757 3 6 0 1.313844 1.364781 0.295814 4 6 0 0.938123 0.702572 1.460474 5 1 0 0.430563 -1.238196 2.259261 6 1 0 0.432320 1.243210 2.255843 7 1 0 1.163302 2.439714 0.229521 8 1 0 1.163802 -2.441693 0.237115 9 6 0 2.396577 0.777146 -0.585409 10 1 0 2.315803 1.168452 -1.605151 11 1 0 3.357921 1.143900 -0.202186 12 6 0 2.399664 -0.780142 -0.578588 13 1 0 2.328778 -1.180491 -1.595492 14 1 0 3.359373 -1.139287 -0.184009 15 8 0 -2.075670 0.000910 0.374111 16 6 0 -0.383441 0.696780 -1.055945 17 6 0 -0.385193 -0.697457 -1.056650 18 1 0 -0.006739 1.343276 -1.837180 19 1 0 -0.006423 -1.344835 -1.836049 20 6 0 -1.509648 1.142396 -0.205839 21 8 0 -1.933723 2.243805 0.020716 22 6 0 -1.512053 -1.141625 -0.206817 23 8 0 -1.939847 -2.242060 0.017161 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2235558 0.8460756 0.6457394 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.9870442196 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.28D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Endo\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005382 0.000245 -0.000099 Ang= 0.62 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683391672 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0092 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 0.000655703 -0.000349296 -0.000188649 2 6 -0.000544909 0.000005555 0.000443944 3 6 -0.000671129 -0.000077604 0.000127281 4 6 0.000354660 0.000670062 -0.000041862 5 1 -0.000013187 -0.000086927 0.000045226 6 1 -0.000038788 0.000087525 0.000049585 7 1 -0.000014962 0.000019738 -0.000164965 8 1 0.000030715 0.000008897 -0.000202659 9 6 0.000055415 0.000171425 -0.000038269 10 1 -0.000057665 0.000003753 0.000060778 11 1 -0.000047725 0.000028062 -0.000000554 12 6 0.000238572 -0.000382376 -0.000088409 13 1 -0.000014750 -0.000051521 -0.000006225 14 1 0.000083219 -0.000032856 -0.000007018 15 8 -0.000129813 -0.000081267 0.000301298 16 6 0.000389016 -0.000682739 -0.000259363 17 6 -0.000323830 0.000685896 -0.000008270 18 1 -0.000063218 -0.000078288 0.000060795 19 1 -0.000042153 0.000030361 -0.000020958 20 6 -0.000079664 -0.000047244 -0.000024686 21 8 0.000124114 -0.000008557 -0.000036982 22 6 0.000116457 0.000168933 -0.000009993 23 8 -0.000006077 -0.000001532 0.000009951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000685896 RMS 0.000239192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000636904 RMS 0.000108578 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 14 15 16 17 18 24 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 --- -0.03055 0.00098 0.00274 0.00730 0.00992 Eigenvalues --- 0.01222 0.01344 0.01909 0.02066 0.02162 Eigenvalues --- 0.02469 0.02649 0.03020 0.03329 0.03468 Eigenvalues --- 0.03588 0.03806 0.03849 0.04018 0.04195 Eigenvalues --- 0.04275 0.04388 0.04647 0.04979 0.05717 Eigenvalues --- 0.06509 0.06788 0.06868 0.07257 0.07879 Eigenvalues --- 0.09310 0.09795 0.10044 0.10605 0.11625 Eigenvalues --- 0.12144 0.15284 0.17082 0.19004 0.20423 Eigenvalues --- 0.21608 0.21956 0.23249 0.23966 0.25310 Eigenvalues --- 0.26946 0.27368 0.28150 0.28541 0.28862 Eigenvalues --- 0.28895 0.29020 0.29285 0.29304 0.29498 Eigenvalues --- 0.29564 0.29796 0.29930 0.30438 0.33096 Eigenvalues --- 0.37278 0.75232 0.76280 Eigenvectors required to have negative eigenvalues: R10 R6 D32 D5 D71 1 0.57179 0.54745 0.16302 -0.16293 -0.14952 D79 R2 D80 D6 D11 1 0.13636 0.12750 0.12225 -0.11285 0.11184 RFO step: Lambda0=3.005244214D-06 Lambda=-2.03632538D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00733828 RMS(Int)= 0.00003500 Iteration 2 RMS(Cart)= 0.00004276 RMS(Int)= 0.00000852 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62892 -0.00043 0.00000 -0.00209 -0.00209 2.62682 R2 2.65134 0.00049 0.00000 0.00012 0.00011 2.65145 R3 2.05339 0.00006 0.00000 0.00025 0.00025 2.05364 R4 2.05497 0.00002 0.00000 0.00023 0.00023 2.05520 R5 2.86338 -0.00012 0.00000 -0.00035 -0.00034 2.86304 R6 4.29979 -0.00001 0.00000 -0.01265 -0.01265 4.28715 R7 2.62945 -0.00053 0.00000 -0.00025 -0.00025 2.62920 R8 2.05498 0.00005 0.00000 0.00004 0.00004 2.05502 R9 2.86228 0.00014 0.00000 0.00110 0.00109 2.86338 R10 4.29024 0.00008 0.00000 -0.00800 -0.00800 4.28224 R11 2.05341 0.00003 0.00000 0.00010 0.00010 2.05351 R12 2.06968 -0.00006 0.00000 -0.00030 -0.00030 2.06937 R13 2.07487 0.00003 0.00000 0.00012 0.00012 2.07500 R14 2.94288 0.00037 0.00000 0.00134 0.00135 2.94423 R15 2.06957 -0.00002 0.00000 -0.00008 -0.00008 2.06949 R16 2.07502 0.00000 0.00000 -0.00010 -0.00010 2.07492 R17 2.64542 -0.00012 0.00000 0.00021 0.00021 2.64564 R18 2.64597 -0.00014 0.00000 -0.00018 -0.00018 2.64580 R19 2.63473 -0.00064 0.00000 -0.00210 -0.00210 2.63263 R20 2.04422 -0.00008 0.00000 -0.00009 -0.00009 2.04413 R21 2.79628 -0.00003 0.00000 -0.00010 -0.00011 2.79618 R22 2.04408 -0.00005 0.00000 -0.00007 -0.00007 2.04400 R23 2.79610 -0.00015 0.00000 -0.00062 -0.00062 2.79548 R24 2.27103 -0.00006 0.00000 -0.00015 -0.00015 2.27088 R25 2.27092 0.00000 0.00000 0.00001 0.00001 2.27093 A1 2.06848 0.00000 0.00000 0.00067 0.00067 2.06915 A2 2.09625 -0.00003 0.00000 -0.00220 -0.00220 2.09404 A3 2.09005 0.00004 0.00000 0.00197 0.00197 2.09202 A4 2.07705 -0.00001 0.00000 -0.00106 -0.00106 2.07599 A5 2.08669 0.00011 0.00000 0.00147 0.00146 2.08814 A6 1.72676 -0.00016 0.00000 -0.00124 -0.00123 1.72553 A7 2.03486 -0.00005 0.00000 0.00072 0.00073 2.03559 A8 1.72413 0.00000 0.00000 -0.00073 -0.00073 1.72339 A9 1.64594 0.00005 0.00000 -0.00054 -0.00055 1.64538 A10 2.07611 0.00001 0.00000 -0.00005 -0.00006 2.07605 A11 2.08904 -0.00002 0.00000 -0.00441 -0.00442 2.08463 A12 1.72791 -0.00014 0.00000 -0.00125 -0.00124 1.72667 A13 2.03420 0.00006 0.00000 0.00295 0.00296 2.03716 A14 1.72243 0.00004 0.00000 0.00079 0.00079 1.72322 A15 1.64472 0.00001 0.00000 0.00405 0.00403 1.64875 A16 2.06840 0.00005 0.00000 0.00039 0.00038 2.06879 A17 2.09000 0.00005 0.00000 0.00212 0.00213 2.09213 A18 2.09621 -0.00011 0.00000 -0.00191 -0.00190 2.09431 A19 1.92876 -0.00001 0.00000 0.00102 0.00104 1.92979 A20 1.86840 -0.00002 0.00000 -0.00214 -0.00212 1.86628 A21 1.96799 0.00000 0.00000 0.00095 0.00090 1.96889 A22 1.84440 -0.00001 0.00000 0.00032 0.00031 1.84471 A23 1.94068 -0.00001 0.00000 -0.00013 -0.00012 1.94056 A24 1.90790 0.00005 0.00000 -0.00017 -0.00015 1.90775 A25 1.96939 -0.00009 0.00000 -0.00097 -0.00101 1.96838 A26 1.92945 0.00002 0.00000 -0.00066 -0.00065 1.92880 A27 1.86623 0.00000 0.00000 0.00182 0.00183 1.86805 A28 1.94052 0.00003 0.00000 0.00011 0.00012 1.94064 A29 1.90750 0.00008 0.00000 0.00032 0.00033 1.90783 A30 1.84489 -0.00004 0.00000 -0.00049 -0.00050 1.84439 A31 1.90787 -0.00013 0.00000 -0.00066 -0.00067 1.90720 A32 1.87075 0.00005 0.00000 0.00108 0.00107 1.87182 A33 1.56461 0.00003 0.00000 0.00340 0.00341 1.56802 A34 1.70956 -0.00014 0.00000 -0.00308 -0.00307 1.70649 A35 2.21144 -0.00005 0.00000 -0.00099 -0.00100 2.21043 A36 1.87599 0.00006 0.00000 0.00027 0.00027 1.87627 A37 2.09435 0.00001 0.00000 -0.00022 -0.00022 2.09413 A38 1.86797 0.00014 0.00000 0.00127 0.00126 1.86923 A39 1.56317 0.00000 0.00000 0.00169 0.00169 1.56486 A40 1.70903 -0.00016 0.00000 -0.00071 -0.00070 1.70833 A41 2.21232 -0.00002 0.00000 -0.00077 -0.00078 2.21154 A42 1.87638 0.00004 0.00000 0.00023 0.00022 1.87661 A43 2.09540 -0.00002 0.00000 -0.00064 -0.00064 2.09476 A44 1.87568 -0.00003 0.00000 -0.00081 -0.00083 1.87485 A45 2.12531 0.00006 0.00000 0.00054 0.00054 2.12585 A46 2.28216 -0.00003 0.00000 0.00028 0.00029 2.28245 A47 1.87539 0.00004 0.00000 -0.00033 -0.00034 1.87505 A48 2.12538 -0.00001 0.00000 0.00033 0.00033 2.12571 A49 2.28240 -0.00003 0.00000 -0.00001 -0.00001 2.28239 D1 -2.96998 0.00010 0.00000 0.00291 0.00290 -2.96708 D2 0.61620 -0.00002 0.00000 -0.00006 -0.00007 0.61613 D3 -1.13206 0.00000 0.00000 0.00094 0.00094 -1.13111 D4 -0.08275 0.00012 0.00000 0.00511 0.00511 -0.07765 D5 -2.77976 0.00000 0.00000 0.00214 0.00214 -2.77762 D6 1.75517 0.00002 0.00000 0.00314 0.00315 1.75832 D7 0.00135 0.00004 0.00000 -0.00237 -0.00237 -0.00103 D8 2.88879 0.00001 0.00000 -0.00001 0.00000 2.88878 D9 -2.88680 0.00003 0.00000 -0.00395 -0.00396 -2.89076 D10 0.00064 0.00001 0.00000 -0.00158 -0.00158 -0.00095 D11 -0.58775 0.00005 0.00000 0.01064 0.01064 -0.57711 D12 -2.77312 0.00006 0.00000 0.01175 0.01175 -2.76137 D13 1.50997 0.00010 0.00000 0.01167 0.01166 1.52163 D14 2.98798 -0.00007 0.00000 0.00819 0.00819 2.99617 D15 0.80261 -0.00006 0.00000 0.00930 0.00930 0.81191 D16 -1.19748 -0.00002 0.00000 0.00922 0.00921 -1.18827 D17 1.20668 -0.00009 0.00000 0.00918 0.00917 1.21585 D18 -0.97869 -0.00008 0.00000 0.01028 0.01028 -0.96841 D19 -2.97879 -0.00004 0.00000 0.01020 0.01020 -2.96859 D20 0.98226 0.00001 0.00000 0.00434 0.00434 0.98661 D21 -3.05687 0.00002 0.00000 0.00446 0.00446 -3.05241 D22 -0.95710 -0.00001 0.00000 0.00403 0.00403 -0.95307 D23 3.10107 -0.00005 0.00000 0.00269 0.00269 3.10375 D24 -0.93807 -0.00004 0.00000 0.00281 0.00281 -0.93526 D25 1.16170 -0.00007 0.00000 0.00237 0.00238 1.16408 D26 -1.12677 -0.00009 0.00000 0.00318 0.00319 -1.12357 D27 1.11728 -0.00008 0.00000 0.00331 0.00331 1.12060 D28 -3.06613 -0.00011 0.00000 0.00287 0.00288 -3.06325 D29 2.96875 -0.00008 0.00000 -0.00054 -0.00054 2.96821 D30 0.08224 -0.00008 0.00000 -0.00352 -0.00352 0.07872 D31 -0.61572 0.00003 0.00000 -0.00355 -0.00354 -0.61926 D32 2.78096 0.00004 0.00000 -0.00653 -0.00652 2.77444 D33 1.13242 -0.00004 0.00000 -0.00069 -0.00070 1.13173 D34 -1.75409 -0.00004 0.00000 -0.00367 -0.00368 -1.75776 D35 2.76261 -0.00005 0.00000 0.01481 0.01480 2.77742 D36 -1.52020 -0.00009 0.00000 0.01453 0.01453 -1.50567 D37 0.57863 -0.00004 0.00000 0.01348 0.01348 0.59211 D38 -0.81153 0.00005 0.00000 0.01118 0.01118 -0.80036 D39 1.18884 0.00001 0.00000 0.01090 0.01090 1.19975 D40 -2.99551 0.00006 0.00000 0.00985 0.00985 -2.98567 D41 0.96709 0.00011 0.00000 0.01475 0.01475 0.98184 D42 2.96746 0.00007 0.00000 0.01447 0.01448 2.98194 D43 -1.21689 0.00013 0.00000 0.01341 0.01342 -1.20347 D44 -0.98451 -0.00001 0.00000 0.00528 0.00528 -0.97923 D45 3.05436 0.00002 0.00000 0.00476 0.00476 3.05912 D46 0.95539 0.00002 0.00000 0.00468 0.00467 0.96006 D47 -3.10217 0.00001 0.00000 0.00546 0.00546 -3.09671 D48 0.93669 0.00004 0.00000 0.00494 0.00494 0.94163 D49 -1.16228 0.00004 0.00000 0.00486 0.00485 -1.15742 D50 1.12688 -0.00006 0.00000 0.00145 0.00143 1.12831 D51 -1.11744 -0.00003 0.00000 0.00093 0.00091 -1.11653 D52 3.06677 -0.00003 0.00000 0.00085 0.00083 3.06760 D53 0.00631 -0.00003 0.00000 -0.01643 -0.01643 -0.01012 D54 2.18565 -0.00004 0.00000 -0.01796 -0.01797 2.16769 D55 -2.06756 -0.00002 0.00000 -0.01831 -0.01831 -2.08587 D56 -2.17117 -0.00001 0.00000 -0.01840 -0.01840 -2.18958 D57 0.00817 -0.00003 0.00000 -0.01994 -0.01994 -0.01177 D58 2.03814 -0.00001 0.00000 -0.02029 -0.02028 2.01786 D59 2.08230 -0.00002 0.00000 -0.01862 -0.01862 2.06367 D60 -2.02154 -0.00004 0.00000 -0.02015 -0.02016 -2.04170 D61 0.00843 -0.00002 0.00000 -0.02050 -0.02050 -0.01207 D62 -0.15273 -0.00010 0.00000 -0.00806 -0.00806 -0.16079 D63 2.99712 -0.00008 0.00000 -0.00816 -0.00816 2.98897 D64 0.15253 0.00011 0.00000 0.00665 0.00665 0.15918 D65 -2.99499 0.00005 0.00000 0.00438 0.00438 -2.99062 D66 0.00127 0.00000 0.00000 -0.00507 -0.00508 -0.00382 D67 -1.79010 -0.00010 0.00000 -0.00803 -0.00803 -1.79812 D68 1.82239 -0.00011 0.00000 -0.00527 -0.00527 1.81712 D69 1.79645 0.00006 0.00000 -0.00010 -0.00012 1.79634 D70 0.00509 -0.00004 0.00000 -0.00306 -0.00306 0.00203 D71 -2.66561 -0.00005 0.00000 -0.00030 -0.00030 -2.66591 D72 -1.82142 0.00011 0.00000 -0.00217 -0.00218 -1.82360 D73 2.67040 0.00001 0.00000 -0.00512 -0.00512 2.66528 D74 -0.00030 0.00000 0.00000 -0.00236 -0.00236 -0.00266 D75 -1.84302 0.00005 0.00000 0.00639 0.00640 -1.83663 D76 1.28929 0.00002 0.00000 0.00650 0.00651 1.29580 D77 0.09261 0.00007 0.00000 0.00643 0.00643 0.09904 D78 -3.05826 0.00004 0.00000 0.00654 0.00654 -3.05171 D79 2.79588 0.00010 0.00000 0.00427 0.00427 2.80015 D80 -0.35499 0.00007 0.00000 0.00438 0.00438 -0.35061 D81 1.84044 0.00002 0.00000 -0.00137 -0.00137 1.83906 D82 -1.29450 0.00008 0.00000 0.00118 0.00118 -1.29332 D83 -0.09209 -0.00008 0.00000 -0.00253 -0.00253 -0.09462 D84 3.05616 -0.00001 0.00000 0.00003 0.00003 3.05619 D85 -2.80028 -0.00009 0.00000 0.00007 0.00007 -2.80020 D86 0.34797 -0.00002 0.00000 0.00263 0.00263 0.35060 Item Value Threshold Converged? Maximum Force 0.000637 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.033653 0.001800 NO RMS Displacement 0.007338 0.001200 NO Predicted change in Energy=-8.743455D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.198141 -2.446870 0.106368 2 6 0 -0.839443 -2.609202 0.350998 3 6 0 -1.848427 -0.073440 0.224063 4 6 0 -2.716830 -1.144844 0.040425 5 1 0 -2.787934 -3.283452 -0.258703 6 1 0 -3.706279 -0.976907 -0.376275 7 1 0 -2.202728 0.933153 0.014709 8 1 0 -0.399331 -3.597689 0.241507 9 6 0 -0.705117 -0.201991 1.210090 10 1 0 0.078643 0.529812 0.987942 11 1 0 -1.100383 0.076166 2.196034 12 6 0 -0.124449 -1.646227 1.276662 13 1 0 0.952239 -1.649597 1.076588 14 1 0 -0.237878 -2.036518 2.296669 15 8 0 -1.797163 -1.679770 -3.044267 16 6 0 -0.539534 -0.364395 -1.602735 17 6 0 -0.027319 -1.658515 -1.542007 18 1 0 -0.012473 0.550349 -1.367061 19 1 0 0.973670 -1.944618 -1.248561 20 6 0 -1.612949 -0.358003 -2.621149 21 8 0 -2.269621 0.545928 -3.063605 22 6 0 -0.775560 -2.479939 -2.518603 23 8 0 -0.626184 -3.622093 -2.861114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390056 0.000000 3 C 2.401942 2.732078 0.000000 4 C 1.403089 2.401120 1.391313 0.000000 5 H 1.086739 2.150108 3.379336 2.160596 0.000000 6 H 2.160605 3.378174 2.151342 1.086670 2.485423 7 H 3.381269 3.810500 1.087468 2.140802 4.265791 8 H 2.139711 1.087563 3.810579 3.380485 2.460565 9 C 2.913212 2.559443 1.515233 2.510791 3.998860 10 H 3.849878 3.331965 2.158941 3.393660 4.930758 11 H 3.455067 3.268555 2.114385 2.958110 4.490055 12 C 2.512134 1.515056 2.560024 2.915493 3.483103 13 H 3.391440 2.158112 3.324876 3.845838 4.294342 14 H 2.967902 2.115534 3.277689 3.468562 3.819366 15 O 3.267373 3.648135 3.642101 3.263013 3.363449 16 C 3.163655 2.991016 2.266064 2.837198 3.922069 17 C 2.837449 2.268660 2.991305 3.162502 3.450839 18 H 3.991423 3.690307 2.508289 3.488300 4.861036 19 H 3.485466 2.507517 3.692446 3.990101 4.113631 20 C 3.484991 3.807869 2.869086 2.986913 3.939542 21 O 4.360124 4.864131 3.371911 3.562824 4.774963 22 C 2.985850 2.873220 3.803222 3.478452 3.130883 23 O 3.557828 3.374772 4.858511 4.350458 3.400056 6 7 8 9 10 6 H 0.000000 7 H 2.462085 0.000000 8 H 4.264511 4.881824 0.000000 9 C 3.481956 2.227178 3.544351 0.000000 10 H 4.296153 2.512871 4.221599 1.095064 0.000000 11 H 3.810044 2.589936 4.220055 1.098040 1.747965 12 C 4.001211 3.544709 2.226053 1.558019 2.204484 13 H 4.925963 4.213312 2.513795 2.204589 2.349649 14 H 4.505243 4.229294 2.585926 2.182764 2.898103 15 O 3.355133 4.043412 4.053228 4.634214 4.965845 16 C 3.450746 2.658189 3.724926 2.822370 2.809512 17 C 3.918963 3.724582 2.660773 3.186677 3.346737 18 H 4.118054 2.617832 4.465800 2.772629 2.356854 19 H 4.857907 4.468436 2.614972 3.449643 3.453379 20 C 3.131219 2.993772 4.490349 3.940418 4.083533 21 O 3.406576 3.103294 5.620615 4.612106 4.682909 22 C 3.929095 4.483712 3.001519 4.370029 4.699375 23 O 4.760085 5.613030 3.110998 5.317709 5.705290 11 12 13 14 15 11 H 0.000000 12 C 2.182734 0.000000 13 H 2.905972 1.095125 0.000000 14 H 2.284180 1.098001 1.747765 0.000000 15 O 5.570419 4.633522 4.953944 5.575324 0.000000 16 C 3.865138 3.179043 3.325041 4.253509 2.321607 17 C 4.258349 2.820369 2.795827 3.862985 2.321548 18 H 3.755534 3.439005 3.426638 4.490613 3.312336 19 H 4.500055 2.769776 2.343889 3.747659 3.312434 20 C 4.863793 4.366702 4.682057 5.375237 1.400011 21 O 5.408475 5.314624 5.686994 6.287253 2.275373 22 C 5.372800 3.939931 4.074328 4.865446 1.400095 23 O 6.283051 4.612697 4.678424 5.409949 2.275381 16 17 18 19 20 16 C 0.000000 17 C 1.393126 0.000000 18 H 1.081707 2.215831 0.000000 19 H 2.216377 1.081639 2.685401 0.000000 20 C 1.479672 2.317348 2.226963 3.330457 0.000000 21 O 2.440498 3.493243 2.823650 4.473939 1.201697 22 C 2.317337 1.479304 3.330314 2.226966 2.283495 23 O 3.493369 2.440148 4.474160 2.823788 3.418416 21 22 23 21 O 0.000000 22 C 3.418350 0.000000 23 O 4.484895 1.201725 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 0.933218 -0.706135 1.457196 2 6 0 1.313006 -1.366047 0.294212 3 6 0 1.306377 1.366014 0.301223 4 6 0 0.928988 0.696942 1.461254 5 1 0 0.429118 -1.251088 2.250865 6 1 0 0.420935 1.234313 2.257474 7 1 0 1.151650 2.440641 0.239383 8 1 0 1.163552 -2.441151 0.226331 9 6 0 2.398635 0.783542 -0.572637 10 1 0 2.333907 1.186085 -1.588971 11 1 0 3.355252 1.143173 -0.171087 12 6 0 2.397423 -0.774442 -0.582965 13 1 0 2.320089 -1.163477 -1.603734 14 1 0 3.358163 -1.140849 -0.197828 15 8 0 -2.068834 -0.000368 0.377705 16 6 0 -0.380765 0.696837 -1.055538 17 6 0 -0.381697 -0.696287 -1.057166 18 1 0 -0.004580 1.343175 -1.837090 19 1 0 -0.005126 -1.342225 -1.838767 20 6 0 -1.508408 1.141598 -0.206988 21 8 0 -1.937143 2.242046 0.014998 22 6 0 -1.507274 -1.141896 -0.206959 23 8 0 -1.934021 -2.242848 0.016503 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2245820 0.8485752 0.6469998 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.5629934870 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.23D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Endo\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001121 0.000638 -0.000610 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683389526 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0092 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 -0.001010646 -0.000084904 -0.000045141 2 6 0.000800211 0.000029018 0.000268123 3 6 0.000059204 -0.000533452 0.000205530 4 6 -0.000267294 0.000183580 0.000002555 5 1 -0.000157118 0.000178406 -0.000047248 6 1 -0.000027147 -0.000224331 -0.000043704 7 1 0.000114994 0.000026939 0.000011357 8 1 0.000062503 0.000077300 -0.000034348 9 6 0.000007620 0.000292419 -0.000046584 10 1 0.000047943 0.000024087 -0.000068404 11 1 0.000045470 0.000011868 0.000003533 12 6 0.000116889 -0.000039434 -0.000034728 13 1 0.000024920 -0.000004441 0.000031893 14 1 -0.000014853 -0.000009104 -0.000009456 15 8 0.000000185 0.000007966 -0.000051002 16 6 -0.000117324 0.000800480 -0.000157797 17 6 0.000328079 -0.000649771 0.000078792 18 1 -0.000004966 0.000005820 0.000024671 19 1 0.000020319 0.000027245 -0.000039199 20 6 0.000001931 -0.000045945 0.000066563 21 8 -0.000015242 -0.000005378 -0.000019704 22 6 -0.000006604 -0.000051638 -0.000030134 23 8 -0.000009075 -0.000016729 -0.000065569 ------------------------------------------------------------------- Cartesian Forces: Max 0.001010646 RMS 0.000230595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001037246 RMS 0.000119461 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 14 15 16 17 18 24 25 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 --- -0.03059 -0.00135 0.00287 0.00731 0.00983 Eigenvalues --- 0.01231 0.01340 0.01907 0.02055 0.02150 Eigenvalues --- 0.02467 0.02658 0.03086 0.03330 0.03483 Eigenvalues --- 0.03598 0.03805 0.03843 0.04013 0.04187 Eigenvalues --- 0.04288 0.04392 0.04648 0.04977 0.05725 Eigenvalues --- 0.06547 0.06804 0.06865 0.07263 0.07878 Eigenvalues --- 0.09336 0.09848 0.10046 0.10605 0.11623 Eigenvalues --- 0.12171 0.15294 0.17100 0.19018 0.20439 Eigenvalues --- 0.21604 0.22017 0.23261 0.23973 0.25318 Eigenvalues --- 0.26966 0.27390 0.28184 0.28542 0.28862 Eigenvalues --- 0.28900 0.29023 0.29286 0.29310 0.29498 Eigenvalues --- 0.29568 0.29806 0.29964 0.30450 0.33271 Eigenvalues --- 0.37367 0.75231 0.76280 Eigenvectors required to have negative eigenvalues: R10 R6 D32 D5 D71 1 0.57029 0.54859 0.16273 -0.16218 -0.15071 D79 R2 D80 D6 D2 1 0.13796 0.12773 0.12323 -0.11197 -0.11194 RFO step: Lambda0=3.827466065D-09 Lambda=-1.35599414D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06686120 RMS(Int)= 0.00263389 Iteration 2 RMS(Cart)= 0.00335639 RMS(Int)= 0.00063762 Iteration 3 RMS(Cart)= 0.00000596 RMS(Int)= 0.00063761 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62682 0.00104 0.00000 0.02849 0.02839 2.65521 R2 2.65145 -0.00017 0.00000 0.00138 0.00151 2.65297 R3 2.05364 -0.00003 0.00000 -0.00218 -0.00218 2.05146 R4 2.05520 -0.00004 0.00000 -0.00082 -0.00082 2.05438 R5 2.86304 0.00004 0.00000 0.00147 0.00134 2.86438 R6 4.28715 0.00010 0.00000 -0.02588 -0.02617 4.26098 R7 2.62920 0.00020 0.00000 -0.00851 -0.00830 2.62090 R8 2.05502 -0.00001 0.00000 0.00078 0.00078 2.05580 R9 2.86338 0.00002 0.00000 0.00084 0.00109 2.86446 R10 4.28224 0.00011 0.00000 -0.01140 -0.01132 4.27092 R11 2.05351 0.00001 0.00000 -0.00089 -0.00089 2.05262 R12 2.06937 0.00006 0.00000 -0.00017 -0.00017 2.06921 R13 2.07500 -0.00001 0.00000 0.00031 0.00031 2.07531 R14 2.94423 0.00010 0.00000 0.00689 0.00713 2.95136 R15 2.06949 0.00001 0.00000 0.00009 0.00009 2.06958 R16 2.07492 0.00000 0.00000 -0.00071 -0.00071 2.07421 R17 2.64564 0.00006 0.00000 0.00060 0.00089 2.64653 R18 2.64580 0.00006 0.00000 -0.00319 -0.00299 2.64281 R19 2.63263 0.00057 0.00000 0.03417 0.03356 2.66619 R20 2.04413 0.00001 0.00000 -0.00094 -0.00094 2.04319 R21 2.79618 -0.00003 0.00000 -0.00252 -0.00252 2.79365 R22 2.04400 0.00000 0.00000 -0.00052 -0.00052 2.04348 R23 2.79548 0.00008 0.00000 0.00235 0.00218 2.79766 R24 2.27088 0.00001 0.00000 0.00014 0.00014 2.27102 R25 2.27093 0.00003 0.00000 0.00028 0.00028 2.27121 A1 2.06915 -0.00014 0.00000 -0.00441 -0.00528 2.06387 A2 2.09404 0.00030 0.00000 0.02410 0.02448 2.11852 A3 2.09202 -0.00017 0.00000 -0.01942 -0.01895 2.07307 A4 2.07599 0.00002 0.00000 -0.00814 -0.00815 2.06784 A5 2.08814 0.00000 0.00000 0.02586 0.02538 2.11352 A6 1.72553 0.00015 0.00000 0.02083 0.02113 1.74666 A7 2.03559 -0.00001 0.00000 -0.00867 -0.00824 2.02734 A8 1.72339 -0.00007 0.00000 -0.00859 -0.00833 1.71507 A9 1.64538 -0.00010 0.00000 -0.03377 -0.03489 1.61049 A10 2.07605 -0.00009 0.00000 0.01016 0.01060 2.08666 A11 2.08463 0.00019 0.00000 0.00772 0.00633 2.09095 A12 1.72667 0.00024 0.00000 0.03664 0.03713 1.76380 A13 2.03716 -0.00010 0.00000 -0.02234 -0.02157 2.01559 A14 1.72322 -0.00008 0.00000 -0.02798 -0.02807 1.69515 A15 1.64875 -0.00017 0.00000 -0.00005 -0.00090 1.64785 A16 2.06879 -0.00002 0.00000 -0.01716 -0.01781 2.05097 A17 2.09213 -0.00022 0.00000 -0.01676 -0.01659 2.07554 A18 2.09431 0.00024 0.00000 0.03971 0.03998 2.13428 A19 1.92979 0.00001 0.00000 0.00868 0.01024 1.94003 A20 1.86628 -0.00001 0.00000 -0.00959 -0.00928 1.85700 A21 1.96889 0.00000 0.00000 -0.00775 -0.01090 1.95800 A22 1.84471 0.00001 0.00000 0.00779 0.00735 1.85207 A23 1.94056 0.00001 0.00000 0.00521 0.00579 1.94634 A24 1.90775 -0.00002 0.00000 -0.00413 -0.00300 1.90475 A25 1.96838 -0.00002 0.00000 -0.01066 -0.01404 1.95435 A26 1.92880 -0.00001 0.00000 -0.00789 -0.00735 1.92145 A27 1.86805 0.00002 0.00000 0.01632 0.01784 1.88589 A28 1.94064 0.00004 0.00000 -0.00007 0.00088 1.94152 A29 1.90783 -0.00002 0.00000 0.00690 0.00783 1.91566 A30 1.84439 -0.00001 0.00000 -0.00317 -0.00365 1.84073 A31 1.90720 0.00011 0.00000 0.00276 0.00282 1.91001 A32 1.87182 -0.00004 0.00000 -0.00100 -0.00233 1.86950 A33 1.56802 -0.00001 0.00000 0.02128 0.02158 1.58960 A34 1.70649 0.00006 0.00000 -0.02607 -0.02521 1.68128 A35 2.21043 0.00002 0.00000 -0.00411 -0.00425 2.20619 A36 1.87627 -0.00006 0.00000 -0.00558 -0.00560 1.87067 A37 2.09413 0.00003 0.00000 0.01113 0.01135 2.10548 A38 1.86923 -0.00010 0.00000 -0.01436 -0.01569 1.85354 A39 1.56486 0.00001 0.00000 0.00060 0.00108 1.56595 A40 1.70833 0.00015 0.00000 0.04932 0.04972 1.75805 A41 2.21154 0.00003 0.00000 -0.01022 -0.01065 2.20090 A42 1.87661 -0.00006 0.00000 -0.00642 -0.00597 1.87064 A43 2.09476 0.00002 0.00000 0.00224 0.00175 2.09651 A44 1.87485 0.00003 0.00000 0.00333 0.00311 1.87795 A45 2.12585 -0.00004 0.00000 -0.00328 -0.00318 2.12268 A46 2.28245 0.00000 0.00000 -0.00001 0.00010 2.28254 A47 1.87505 -0.00002 0.00000 0.00238 0.00192 1.87697 A48 2.12571 -0.00004 0.00000 -0.00151 -0.00128 2.12443 A49 2.28239 0.00006 0.00000 -0.00085 -0.00062 2.28177 D1 -2.96708 0.00001 0.00000 0.01575 0.01581 -2.95127 D2 0.61613 -0.00001 0.00000 -0.00464 -0.00532 0.61081 D3 -1.13111 0.00003 0.00000 0.01586 0.01627 -1.11484 D4 -0.07765 -0.00004 0.00000 0.01404 0.01405 -0.06360 D5 -2.77762 -0.00006 0.00000 -0.00635 -0.00707 -2.78469 D6 1.75832 -0.00003 0.00000 0.01414 0.01451 1.77283 D7 -0.00103 -0.00003 0.00000 -0.03706 -0.03720 -0.03822 D8 2.88878 0.00002 0.00000 -0.00567 -0.00589 2.88290 D9 -2.89076 -0.00004 0.00000 -0.04179 -0.04188 -2.93264 D10 -0.00095 0.00000 0.00000 -0.01041 -0.01057 -0.01152 D11 -0.57711 0.00001 0.00000 0.10466 0.10508 -0.47203 D12 -2.76137 -0.00002 0.00000 0.11892 0.11982 -2.64154 D13 1.52163 -0.00002 0.00000 0.11767 0.11811 1.63974 D14 2.99617 -0.00002 0.00000 0.08487 0.08466 3.08082 D15 0.81191 -0.00004 0.00000 0.09912 0.09940 0.91131 D16 -1.18827 -0.00004 0.00000 0.09787 0.09768 -1.09059 D17 1.21585 0.00012 0.00000 0.11404 0.11338 1.32923 D18 -0.96841 0.00009 0.00000 0.12830 0.12812 -0.84028 D19 -2.96859 0.00010 0.00000 0.12705 0.12641 -2.84218 D20 0.98661 -0.00004 0.00000 0.05720 0.05740 1.04401 D21 -3.05241 -0.00003 0.00000 0.04306 0.04285 -3.00956 D22 -0.95307 0.00000 0.00000 0.04907 0.04931 -0.90376 D23 3.10375 0.00001 0.00000 0.05202 0.05229 -3.12714 D24 -0.93526 0.00001 0.00000 0.03788 0.03773 -0.89753 D25 1.16408 0.00004 0.00000 0.04389 0.04420 1.20828 D26 -1.12357 -0.00003 0.00000 0.03451 0.03579 -1.08779 D27 1.12060 -0.00003 0.00000 0.02037 0.02123 1.14183 D28 -3.06325 0.00000 0.00000 0.02638 0.02770 -3.03555 D29 2.96821 0.00002 0.00000 -0.00282 -0.00196 2.96625 D30 0.07872 0.00005 0.00000 -0.02586 -0.02565 0.05307 D31 -0.61926 0.00000 0.00000 -0.01946 -0.01882 -0.63808 D32 2.77444 0.00003 0.00000 -0.04250 -0.04252 2.73192 D33 1.13173 0.00000 0.00000 0.00458 0.00473 1.13645 D34 -1.75776 0.00002 0.00000 -0.01846 -0.01897 -1.77673 D35 2.77742 0.00007 0.00000 0.12926 0.12936 2.90678 D36 -1.50567 0.00008 0.00000 0.13757 0.13807 -1.36760 D37 0.59211 0.00005 0.00000 0.12147 0.12203 0.71414 D38 -0.80036 0.00005 0.00000 0.12089 0.12086 -0.67949 D39 1.19975 0.00006 0.00000 0.12920 0.12957 1.32931 D40 -2.98567 0.00003 0.00000 0.11310 0.11353 -2.87213 D41 0.98184 -0.00015 0.00000 0.08491 0.08498 1.06682 D42 2.98194 -0.00014 0.00000 0.09322 0.09368 3.07563 D43 -1.20347 -0.00017 0.00000 0.07711 0.07765 -1.12582 D44 -0.97923 -0.00008 0.00000 0.05466 0.05460 -0.92463 D45 3.05912 -0.00009 0.00000 0.05092 0.05109 3.11021 D46 0.96006 -0.00013 0.00000 0.03832 0.03849 0.99855 D47 -3.09671 -0.00003 0.00000 0.04167 0.04156 -3.05515 D48 0.94163 -0.00004 0.00000 0.03793 0.03805 0.97968 D49 -1.15742 -0.00008 0.00000 0.02533 0.02545 -1.13197 D50 1.12831 0.00012 0.00000 0.06935 0.06825 1.19655 D51 -1.11653 0.00011 0.00000 0.06561 0.06473 -1.05180 D52 3.06760 0.00007 0.00000 0.05301 0.05214 3.11973 D53 -0.01012 0.00005 0.00000 -0.14529 -0.14430 -0.15442 D54 2.16769 0.00005 0.00000 -0.16395 -0.16382 2.00387 D55 -2.08587 0.00005 0.00000 -0.16368 -0.16301 -2.24888 D56 -2.18958 0.00003 0.00000 -0.15496 -0.15403 -2.34361 D57 -0.01177 0.00003 0.00000 -0.17362 -0.17355 -0.18532 D58 2.01786 0.00003 0.00000 -0.17335 -0.17274 1.84512 D59 2.06367 0.00003 0.00000 -0.16499 -0.16458 1.89910 D60 -2.04170 0.00003 0.00000 -0.18366 -0.18410 -2.22580 D61 -0.01207 0.00003 0.00000 -0.18339 -0.18329 -0.19536 D62 -0.16079 0.00002 0.00000 -0.01784 -0.01765 -0.17844 D63 2.98897 0.00000 0.00000 -0.02188 -0.02163 2.96734 D64 0.15918 -0.00002 0.00000 0.02135 0.02114 0.18032 D65 -2.99062 0.00000 0.00000 0.02361 0.02333 -2.96729 D66 -0.00382 -0.00005 0.00000 -0.07285 -0.07230 -0.07612 D67 -1.79812 0.00001 0.00000 -0.05671 -0.05589 -1.85401 D68 1.81712 0.00005 0.00000 -0.02589 -0.02536 1.79176 D69 1.79634 -0.00008 0.00000 -0.04719 -0.04742 1.74891 D70 0.00203 -0.00002 0.00000 -0.03105 -0.03101 -0.02898 D71 -2.66591 0.00002 0.00000 -0.00023 -0.00049 -2.66640 D72 -1.82360 -0.00008 0.00000 -0.04095 -0.04099 -1.86459 D73 2.66528 -0.00002 0.00000 -0.02481 -0.02457 2.64071 D74 -0.00266 0.00002 0.00000 0.00601 0.00595 0.00329 D75 -1.83663 0.00000 0.00000 0.01911 0.01971 -1.81692 D76 1.29580 0.00003 0.00000 0.02362 0.02416 1.31997 D77 0.09904 -0.00004 0.00000 0.00638 0.00624 0.10528 D78 -3.05171 -0.00001 0.00000 0.01089 0.01069 -3.04102 D79 2.80015 -0.00004 0.00000 0.00758 0.00753 2.80767 D80 -0.35061 -0.00001 0.00000 0.01209 0.01198 -0.33863 D81 1.83906 -0.00006 0.00000 -0.01448 -0.01538 1.82368 D82 -1.29332 -0.00008 0.00000 -0.01702 -0.01784 -1.31116 D83 -0.09462 0.00000 0.00000 -0.01647 -0.01626 -0.11088 D84 3.05619 -0.00001 0.00000 -0.01900 -0.01872 3.03747 D85 -2.80020 0.00004 0.00000 0.01570 0.01590 -2.78430 D86 0.35060 0.00002 0.00000 0.01316 0.01345 0.36405 Item Value Threshold Converged? Maximum Force 0.001037 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.345688 0.001800 NO RMS Displacement 0.067016 0.001200 NO Predicted change in Energy=-4.597931D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.223569 -2.455324 0.147939 2 6 0 -0.844874 -2.599641 0.377326 3 6 0 -1.867881 -0.096461 0.198598 4 6 0 -2.745621 -1.157283 0.031935 5 1 0 -2.834906 -3.294717 -0.168573 6 1 0 -3.741765 -1.026719 -0.380951 7 1 0 -2.193646 0.912777 -0.043901 8 1 0 -0.405623 -3.590179 0.289317 9 6 0 -0.753840 -0.194029 1.221862 10 1 0 -0.013647 0.599777 1.077088 11 1 0 -1.214732 -0.006215 2.200821 12 6 0 -0.085361 -1.605482 1.233089 13 1 0 0.959692 -1.552133 0.909943 14 1 0 -0.054948 -1.993510 2.259387 15 8 0 -1.789764 -1.635687 -3.048002 16 6 0 -0.499042 -0.383379 -1.576760 17 6 0 -0.032694 -1.714166 -1.530677 18 1 0 0.061881 0.502617 -1.313346 19 1 0 0.961796 -2.031407 -1.248379 20 6 0 -1.556237 -0.326603 -2.608552 21 8 0 -2.167785 0.606516 -3.055259 22 6 0 -0.799118 -2.481253 -2.538612 23 8 0 -0.681510 -3.616158 -2.916317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405078 0.000000 3 C 2.386067 2.710055 0.000000 4 C 1.403890 2.410919 1.386920 0.000000 5 H 1.085584 2.177467 3.361367 2.148674 0.000000 6 H 2.150711 3.382461 2.170875 1.086198 2.451797 7 H 3.373693 3.785987 1.087883 2.143729 4.257905 8 H 2.147745 1.087130 3.788469 3.385384 2.489654 9 C 2.902907 2.551176 1.515809 2.512165 3.984772 10 H 3.883390 3.378888 2.166720 3.412226 4.967721 11 H 3.351151 3.191832 2.107996 2.893552 4.365002 12 C 2.543956 1.515765 2.554348 2.953072 3.518262 13 H 3.395520 2.153466 3.258859 3.828335 4.312629 14 H 3.061765 2.129210 3.336522 3.591733 3.913605 15 O 3.327767 3.681698 3.593846 3.260145 3.483649 16 C 3.200240 2.974873 2.260074 2.869485 3.989378 17 C 2.857796 2.254813 2.995876 3.179914 3.493689 18 H 4.013484 3.647545 2.523658 3.528047 4.911377 19 H 3.503707 2.495970 3.720864 4.018488 4.144500 20 C 3.546129 3.819451 2.833757 3.012780 4.049468 21 O 4.431530 4.879772 3.342410 3.602173 4.898737 22 C 3.040936 2.918699 3.784416 3.485611 3.228504 23 O 3.621484 3.450809 4.847518 4.358763 3.505786 6 7 8 9 10 6 H 0.000000 7 H 2.504380 0.000000 8 H 4.260332 4.856405 0.000000 9 C 3.491429 2.213643 3.539030 0.000000 10 H 4.320906 2.471231 4.281351 1.094976 0.000000 11 H 3.754048 2.615645 4.141655 1.098206 1.752885 12 C 4.038487 3.523804 2.220877 1.561791 2.211933 13 H 4.903689 4.114504 2.530394 2.208605 2.367709 14 H 4.636669 4.280850 2.559981 2.191585 2.850382 15 O 3.360701 3.960102 4.107748 4.624203 5.016798 16 C 3.515550 2.627044 3.711407 2.816569 2.871431 17 C 3.943560 3.712283 2.640242 3.226041 3.486422 18 H 4.204278 2.620520 4.420189 2.752816 2.393600 19 H 4.887261 4.480603 2.581495 3.524409 3.644506 20 C 3.198266 2.918868 4.513589 3.915800 4.101428 21 O 3.506678 3.027002 5.648332 4.575355 4.660112 22 C 3.928147 4.437086 3.062963 4.401660 4.814873 23 O 4.743252 5.572125 3.217589 5.370356 5.845291 11 12 13 14 15 11 H 0.000000 12 C 2.183951 0.000000 13 H 2.963841 1.095174 0.000000 14 H 2.301711 1.097625 1.745081 0.000000 15 O 5.525938 4.607998 4.819940 5.595177 0.000000 16 C 3.863235 3.091912 3.110882 4.183990 2.323530 17 C 4.270643 2.766404 2.639642 3.800410 2.322871 18 H 3.773331 3.309092 3.157701 4.359900 3.318127 19 H 4.553643 2.726836 2.210896 3.652346 3.311544 20 C 4.832117 4.307808 4.495735 5.359971 1.400482 21 O 5.376814 5.255412 5.492149 6.282490 2.273857 22 C 5.362908 3.937277 3.981107 4.879804 1.398514 23 O 6.284992 4.649277 4.646935 5.460172 2.273287 16 17 18 19 20 16 C 0.000000 17 C 1.410886 0.000000 18 H 1.081208 2.229418 0.000000 19 H 2.226630 1.081362 2.689860 0.000000 20 C 1.478336 2.325581 2.232369 3.331203 0.000000 21 O 2.439375 3.502646 2.831336 4.474118 1.201769 22 C 2.327290 1.480460 3.338574 2.228874 2.284871 23 O 3.504078 2.441010 4.481791 2.827349 3.417753 21 22 23 21 O 0.000000 22 C 3.416795 0.000000 23 O 4.478760 1.201874 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 0.983541 -0.758692 1.463698 2 6 0 1.330592 -1.381628 0.253017 3 6 0 1.295374 1.326579 0.346684 4 6 0 0.942992 0.644103 1.501500 5 1 0 0.529876 -1.316745 2.276876 6 1 0 0.449941 1.133016 2.336778 7 1 0 1.120743 2.398425 0.282348 8 1 0 1.190624 -2.456038 0.164104 9 6 0 2.407687 0.792972 -0.534054 10 1 0 2.412501 1.290434 -1.509494 11 1 0 3.350846 1.071417 -0.045202 12 6 0 2.347722 -0.760489 -0.683560 13 1 0 2.134101 -1.051633 -1.717489 14 1 0 3.329973 -1.193509 -0.454528 15 8 0 -2.061408 0.043577 0.387277 16 6 0 -0.358196 0.688475 -1.055624 17 6 0 -0.395468 -0.721822 -1.039096 18 1 0 0.042467 1.310602 -1.843937 19 1 0 -0.049917 -1.377614 -1.826418 20 6 0 -1.477372 1.164777 -0.215351 21 8 0 -1.889341 2.275373 -0.012599 22 6 0 -1.542146 -1.119046 -0.191096 23 8 0 -2.014189 -2.201416 0.032854 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2187905 0.8433393 0.6475078 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.4609830541 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.32D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Endo\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.006135 -0.003562 0.007098 Ang= -1.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682074922 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0093 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 0.006879089 0.004367560 0.002088338 2 6 -0.005200353 -0.002048430 -0.005888896 3 6 0.004088672 0.011909584 -0.002377070 4 6 0.001658946 -0.009164087 0.001534567 5 1 0.002329803 -0.002362753 -0.000056718 6 1 0.000646461 0.002909233 -0.000671816 7 1 -0.001947015 -0.000556445 0.000131326 8 1 -0.000236470 -0.000689381 0.000549211 9 6 -0.000572045 -0.005557367 0.001197671 10 1 -0.000250074 -0.000572439 -0.000590540 11 1 0.000569061 0.000283554 0.000308617 12 6 -0.002256640 0.002687392 0.000980326 13 1 0.000024037 -0.000043761 0.000730095 14 1 -0.001120260 0.000316401 0.000247030 15 8 0.000002874 0.000110340 -0.000314167 16 6 0.000359124 -0.011951176 0.001606367 17 6 -0.005209616 0.009513644 0.000501057 18 1 -0.000044881 0.000366493 -0.000491197 19 1 -0.000028882 -0.000426082 -0.000483531 20 6 0.000663987 0.000639408 -0.000667329 21 8 -0.000364042 0.000285041 0.000279487 22 6 -0.000007229 0.000024720 0.000756866 23 8 0.000015454 -0.000041448 0.000630306 ------------------------------------------------------------------- Cartesian Forces: Max 0.011951176 RMS 0.003255507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009246809 RMS 0.001429557 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 19 20 22 23 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 --- -0.03179 -0.00386 0.00121 0.00798 0.00869 Eigenvalues --- 0.01252 0.01354 0.01911 0.02127 0.02175 Eigenvalues --- 0.02469 0.02716 0.03249 0.03323 0.03582 Eigenvalues --- 0.03699 0.03820 0.03903 0.04043 0.04191 Eigenvalues --- 0.04365 0.04442 0.04678 0.05047 0.05800 Eigenvalues --- 0.06636 0.06860 0.07275 0.07737 0.08153 Eigenvalues --- 0.09339 0.10029 0.10592 0.10742 0.11658 Eigenvalues --- 0.12189 0.15334 0.17311 0.18938 0.20518 Eigenvalues --- 0.21591 0.22130 0.23331 0.23902 0.25317 Eigenvalues --- 0.26941 0.27628 0.28210 0.28543 0.28863 Eigenvalues --- 0.28921 0.29033 0.29283 0.29324 0.29500 Eigenvalues --- 0.29576 0.29839 0.30065 0.30616 0.34134 Eigenvalues --- 0.37398 0.75233 0.76282 Eigenvectors required to have negative eigenvalues: R10 R6 D32 D71 D5 1 0.59430 0.50672 0.17057 -0.16811 -0.15785 D79 D80 D69 R2 D6 1 0.14764 0.13843 -0.13100 0.12573 -0.11671 RFO step: Lambda0=1.244208722D-04 Lambda=-3.97488677D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.711 Iteration 1 RMS(Cart)= 0.05282585 RMS(Int)= 0.00246169 Iteration 2 RMS(Cart)= 0.00374518 RMS(Int)= 0.00059446 Iteration 3 RMS(Cart)= 0.00000450 RMS(Int)= 0.00059445 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65521 -0.00925 0.00000 -0.03690 -0.03674 2.61847 R2 2.65297 -0.00113 0.00000 0.00802 0.00770 2.66067 R3 2.05146 0.00053 0.00000 0.00250 0.00250 2.05396 R4 2.05438 0.00049 0.00000 0.00011 0.00011 2.05449 R5 2.86438 0.00066 0.00000 -0.00423 -0.00393 2.86045 R6 4.26098 -0.00133 0.00000 0.22520 0.22525 4.48623 R7 2.62090 0.00227 0.00000 0.02631 0.02584 2.64674 R8 2.05580 0.00004 0.00000 -0.00143 -0.00143 2.05437 R9 2.86446 -0.00059 0.00000 0.00174 0.00209 2.86656 R10 4.27092 -0.00152 0.00000 -0.10455 -0.10492 4.16601 R11 2.05262 0.00002 0.00000 0.00054 0.00054 2.05316 R12 2.06921 -0.00051 0.00000 -0.00023 -0.00023 2.06898 R13 2.07531 0.00009 0.00000 -0.00044 -0.00044 2.07487 R14 2.95136 -0.00292 0.00000 -0.00845 -0.00759 2.94377 R15 2.06958 -0.00020 0.00000 -0.00091 -0.00091 2.06867 R16 2.07421 0.00009 0.00000 0.00189 0.00189 2.07610 R17 2.64653 -0.00044 0.00000 -0.00815 -0.00859 2.63794 R18 2.64281 -0.00033 0.00000 0.01897 0.01864 2.66145 R19 2.66619 -0.00783 0.00000 -0.04609 -0.04615 2.62003 R20 2.04319 0.00016 0.00000 0.00199 0.00199 2.04517 R21 2.79365 0.00026 0.00000 0.00887 0.00883 2.80248 R22 2.04348 -0.00002 0.00000 -0.00101 -0.00101 2.04247 R23 2.79766 -0.00064 0.00000 -0.01857 -0.01826 2.77941 R24 2.27102 0.00030 0.00000 0.00081 0.00081 2.27182 R25 2.27121 -0.00016 0.00000 0.00008 0.00008 2.27129 A1 2.06387 0.00141 0.00000 0.01426 0.01471 2.07858 A2 2.11852 -0.00400 0.00000 -0.02583 -0.02620 2.09232 A3 2.07307 0.00252 0.00000 0.01588 0.01559 2.08866 A4 2.06784 0.00006 0.00000 0.00881 0.00778 2.07562 A5 2.11352 -0.00069 0.00000 0.00455 0.00316 2.11668 A6 1.74666 -0.00196 0.00000 -0.05057 -0.05031 1.69634 A7 2.02734 0.00034 0.00000 0.01316 0.01320 2.04055 A8 1.71507 0.00093 0.00000 0.00798 0.00859 1.72366 A9 1.61049 0.00184 0.00000 -0.02068 -0.02154 1.58895 A10 2.08666 0.00105 0.00000 -0.00118 -0.00158 2.08508 A11 2.09095 -0.00276 0.00000 -0.03535 -0.03541 2.05554 A12 1.76380 -0.00356 0.00000 -0.02526 -0.02413 1.73967 A13 2.01559 0.00163 0.00000 0.01586 0.01504 2.03062 A14 1.69515 0.00105 0.00000 0.00360 0.00321 1.69836 A15 1.64785 0.00295 0.00000 0.07118 0.07029 1.71814 A16 2.05097 0.00039 0.00000 0.00451 0.00426 2.05523 A17 2.07554 0.00274 0.00000 0.01762 0.01743 2.09296 A18 2.13428 -0.00328 0.00000 -0.02756 -0.02749 2.10679 A19 1.94003 -0.00028 0.00000 -0.00337 -0.00318 1.93684 A20 1.85700 0.00046 0.00000 -0.00578 -0.00579 1.85121 A21 1.95800 -0.00001 0.00000 0.01055 0.01031 1.96830 A22 1.85207 0.00001 0.00000 0.00629 0.00624 1.85830 A23 1.94634 -0.00024 0.00000 -0.00481 -0.00490 1.94145 A24 1.90475 0.00012 0.00000 -0.00321 -0.00295 1.90180 A25 1.95435 0.00098 0.00000 0.00657 0.00640 1.96075 A26 1.92145 0.00010 0.00000 0.00204 0.00199 1.92344 A27 1.88589 -0.00044 0.00000 -0.00263 -0.00249 1.88340 A28 1.94152 -0.00101 0.00000 0.00078 0.00068 1.94220 A29 1.91566 0.00005 0.00000 -0.00338 -0.00320 1.91246 A30 1.84073 0.00029 0.00000 -0.00420 -0.00422 1.83651 A31 1.91001 -0.00159 0.00000 -0.00979 -0.01047 1.89954 A32 1.86950 0.00064 0.00000 0.04293 0.04098 1.91047 A33 1.58960 -0.00030 0.00000 -0.00233 -0.00133 1.58827 A34 1.68128 -0.00031 0.00000 0.02570 0.02636 1.70764 A35 2.20619 -0.00032 0.00000 -0.00805 -0.00921 2.19698 A36 1.87067 0.00089 0.00000 -0.00224 -0.00268 1.86799 A37 2.10548 -0.00063 0.00000 -0.02077 -0.02146 2.08403 A38 1.85354 0.00147 0.00000 -0.02387 -0.02527 1.82827 A39 1.56595 -0.00002 0.00000 -0.00462 -0.00342 1.56252 A40 1.75805 -0.00174 0.00000 -0.05535 -0.05471 1.70333 A41 2.20090 -0.00052 0.00000 0.01513 0.01360 2.21449 A42 1.87064 0.00094 0.00000 0.01833 0.01795 1.88859 A43 2.09651 -0.00037 0.00000 0.00666 0.00493 2.10144 A44 1.87795 -0.00032 0.00000 -0.00570 -0.00625 1.87170 A45 2.12268 0.00035 0.00000 0.01006 0.01029 2.13297 A46 2.28254 -0.00003 0.00000 -0.00440 -0.00414 2.27841 A47 1.87697 0.00004 0.00000 -0.01161 -0.01167 1.86530 A48 2.12443 0.00046 0.00000 -0.00124 -0.00130 2.12313 A49 2.28177 -0.00050 0.00000 0.01297 0.01290 2.29467 D1 -2.95127 -0.00018 0.00000 0.02352 0.02385 -2.92743 D2 0.61081 0.00053 0.00000 -0.05081 -0.05081 0.56001 D3 -1.11484 -0.00025 0.00000 0.00503 0.00582 -1.10902 D4 -0.06360 -0.00006 0.00000 0.04540 0.04525 -0.01834 D5 -2.78469 0.00064 0.00000 -0.02892 -0.02940 -2.81409 D6 1.77283 -0.00013 0.00000 0.02691 0.02723 1.80006 D7 -0.03822 0.00020 0.00000 0.04277 0.04293 0.00471 D8 2.88290 -0.00095 0.00000 0.01280 0.01239 2.89528 D9 -2.93264 0.00105 0.00000 0.02766 0.02776 -2.90487 D10 -0.01152 -0.00010 0.00000 -0.00230 -0.00278 -0.01430 D11 -0.47203 -0.00092 0.00000 0.04686 0.04682 -0.42521 D12 -2.64154 -0.00039 0.00000 0.03963 0.03980 -2.60174 D13 1.63974 -0.00054 0.00000 0.04500 0.04515 1.68489 D14 3.08082 -0.00017 0.00000 -0.02489 -0.02522 3.05560 D15 0.91131 0.00036 0.00000 -0.03212 -0.03224 0.87907 D16 -1.09059 0.00021 0.00000 -0.02676 -0.02690 -1.11749 D17 1.32923 -0.00220 0.00000 -0.02509 -0.02542 1.30381 D18 -0.84028 -0.00167 0.00000 -0.03231 -0.03244 -0.87272 D19 -2.84218 -0.00182 0.00000 -0.02695 -0.02710 -2.86928 D20 1.04401 0.00054 0.00000 -0.06545 -0.06359 0.98042 D21 -3.00956 0.00030 0.00000 -0.05625 -0.05563 -3.06519 D22 -0.90376 -0.00027 0.00000 -0.05635 -0.05606 -0.95981 D23 -3.12714 0.00034 0.00000 -0.06779 -0.06652 3.08952 D24 -0.89753 0.00009 0.00000 -0.05860 -0.05856 -0.95609 D25 1.20828 -0.00048 0.00000 -0.05869 -0.05899 1.14929 D26 -1.08779 0.00113 0.00000 -0.05725 -0.05609 -1.14388 D27 1.14183 0.00088 0.00000 -0.04806 -0.04814 1.09369 D28 -3.03555 0.00031 0.00000 -0.04815 -0.04856 -3.08412 D29 2.96625 -0.00056 0.00000 0.02124 0.02096 2.98722 D30 0.05307 -0.00020 0.00000 0.04601 0.04565 0.09872 D31 -0.63808 -0.00034 0.00000 -0.02461 -0.02443 -0.66251 D32 2.73192 0.00002 0.00000 0.00016 0.00026 2.73218 D33 1.13645 0.00009 0.00000 0.03345 0.03290 1.16936 D34 -1.77673 0.00044 0.00000 0.05822 0.05759 -1.71914 D35 2.90678 -0.00121 0.00000 0.02115 0.02080 2.92757 D36 -1.36760 -0.00108 0.00000 0.02363 0.02332 -1.34428 D37 0.71414 -0.00065 0.00000 0.02203 0.02186 0.73600 D38 -0.67949 -0.00108 0.00000 -0.02657 -0.02689 -0.70639 D39 1.32931 -0.00096 0.00000 -0.02409 -0.02437 1.30495 D40 -2.87213 -0.00053 0.00000 -0.02569 -0.02583 -2.89796 D41 1.06682 0.00182 0.00000 0.01548 0.01635 1.08317 D42 3.07563 0.00194 0.00000 0.01796 0.01888 3.09450 D43 -1.12582 0.00238 0.00000 0.01636 0.01742 -1.10840 D44 -0.92463 0.00072 0.00000 -0.07407 -0.07483 -0.99945 D45 3.11021 0.00101 0.00000 -0.07609 -0.07605 3.03416 D46 0.99855 0.00172 0.00000 -0.05705 -0.05661 0.94194 D47 -3.05515 0.00025 0.00000 -0.06712 -0.06777 -3.12292 D48 0.97968 0.00054 0.00000 -0.06914 -0.06900 0.91069 D49 -1.13197 0.00125 0.00000 -0.05010 -0.04955 -1.18153 D50 1.19655 -0.00208 0.00000 -0.09647 -0.09793 1.09863 D51 -1.05180 -0.00179 0.00000 -0.09848 -0.09915 -1.15095 D52 3.11973 -0.00109 0.00000 -0.07945 -0.07971 3.04002 D53 -0.15442 -0.00032 0.00000 -0.04151 -0.04134 -0.19576 D54 2.00387 -0.00022 0.00000 -0.03344 -0.03347 1.97040 D55 -2.24888 -0.00043 0.00000 -0.04019 -0.04018 -2.28906 D56 -2.34361 0.00026 0.00000 -0.04146 -0.04124 -2.38485 D57 -0.18532 0.00036 0.00000 -0.03339 -0.03336 -0.21868 D58 1.84512 0.00015 0.00000 -0.04013 -0.04008 1.80504 D59 1.89910 0.00032 0.00000 -0.04435 -0.04418 1.85491 D60 -2.22580 0.00042 0.00000 -0.03628 -0.03631 -2.26211 D61 -0.19536 0.00021 0.00000 -0.04302 -0.04303 -0.23839 D62 -0.17844 -0.00012 0.00000 -0.06200 -0.06134 -0.23978 D63 2.96734 0.00014 0.00000 -0.05258 -0.05153 2.91581 D64 0.18032 -0.00002 0.00000 0.04367 0.04333 0.22365 D65 -2.96729 0.00012 0.00000 0.06244 0.06179 -2.90549 D66 -0.07612 0.00094 0.00000 0.07996 0.08052 0.00441 D67 -1.85401 0.00003 0.00000 0.09848 0.09964 -1.75437 D68 1.79176 -0.00003 0.00000 0.01543 0.01601 1.80777 D69 1.74891 0.00092 0.00000 0.10887 0.10849 1.85740 D70 -0.02898 0.00000 0.00000 0.12739 0.12761 0.09863 D71 -2.66640 -0.00005 0.00000 0.04434 0.04397 -2.62243 D72 -1.86459 0.00069 0.00000 0.03565 0.03565 -1.82894 D73 2.64071 -0.00022 0.00000 0.05417 0.05477 2.69548 D74 0.00329 -0.00028 0.00000 -0.02888 -0.02887 -0.02557 D75 -1.81692 -0.00037 0.00000 0.00234 0.00377 -1.81315 D76 1.31997 -0.00066 0.00000 -0.00821 -0.00712 1.31285 D77 0.10528 0.00041 0.00000 0.05735 0.05726 0.16254 D78 -3.04102 0.00012 0.00000 0.04680 0.04637 -2.99465 D79 2.80767 0.00027 0.00000 -0.00706 -0.00645 2.80122 D80 -0.33863 -0.00002 0.00000 -0.01761 -0.01733 -0.35596 D81 1.82368 0.00125 0.00000 -0.05051 -0.05176 1.77192 D82 -1.31116 0.00109 0.00000 -0.07151 -0.07266 -1.38382 D83 -0.11088 0.00004 0.00000 -0.00795 -0.00770 -0.11858 D84 3.03747 -0.00012 0.00000 -0.02895 -0.02860 3.00887 D85 -2.78430 0.00008 0.00000 -0.08770 -0.08757 -2.87187 D86 0.36405 -0.00008 0.00000 -0.10869 -0.10846 0.25558 Item Value Threshold Converged? Maximum Force 0.009247 0.000450 NO RMS Force 0.001430 0.000300 NO Maximum Displacement 0.187928 0.001800 NO RMS Displacement 0.053262 0.001200 NO Predicted change in Energy=-1.807692D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.217909 -2.434012 0.135784 2 6 0 -0.874477 -2.625187 0.416181 3 6 0 -1.806908 -0.065550 0.183046 4 6 0 -2.712182 -1.121117 0.015948 5 1 0 -2.825275 -3.270360 -0.200367 6 1 0 -3.690835 -0.948510 -0.423251 7 1 0 -2.121552 0.949873 -0.044460 8 1 0 -0.451807 -3.621253 0.310421 9 6 0 -0.733909 -0.215939 1.244691 10 1 0 0.033251 0.558002 1.138893 11 1 0 -1.230445 -0.032695 2.206676 12 6 0 -0.100712 -1.639075 1.264777 13 1 0 0.947830 -1.611841 0.951461 14 1 0 -0.084142 -2.020079 2.295085 15 8 0 -1.836778 -1.697712 -2.996372 16 6 0 -0.545222 -0.373961 -1.598273 17 6 0 -0.014694 -1.654645 -1.572473 18 1 0 -0.003680 0.541091 -1.396543 19 1 0 0.983185 -1.937388 -1.268358 20 6 0 -1.625579 -0.371819 -2.614219 21 8 0 -2.266371 0.536736 -3.071595 22 6 0 -0.762920 -2.481468 -2.531518 23 8 0 -0.582062 -3.601753 -2.927561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385633 0.000000 3 C 2.404323 2.734140 0.000000 4 C 1.407963 2.408230 1.400594 0.000000 5 H 1.086908 2.145226 3.384507 2.163061 0.000000 6 H 2.165352 3.383455 2.167117 1.086486 2.487943 7 H 3.390052 3.814242 1.087126 2.154412 4.281344 8 H 2.135218 1.087190 3.807302 3.383296 2.453036 9 C 2.889944 2.551600 1.516916 2.498543 3.973851 10 H 3.876351 3.388064 2.165328 3.408496 4.961970 11 H 3.321146 3.170742 2.104393 2.859982 4.338182 12 C 2.527662 1.513686 2.560709 2.940686 3.497283 13 H 3.370934 2.152719 3.251163 3.809420 4.279453 14 H 3.063802 2.126280 3.353926 3.592936 3.912070 15 O 3.240030 3.664935 3.574009 3.189493 3.356783 16 C 3.169959 3.038824 2.204555 2.803509 3.942323 17 C 2.894773 2.374010 2.969697 3.175559 3.520310 18 H 4.012739 3.750944 2.472802 3.477650 4.890747 19 H 3.530616 2.600317 3.659913 3.996433 4.173942 20 C 3.487981 3.850344 2.819817 2.942776 3.958219 21 O 4.372067 4.909146 3.341637 3.532725 4.801074 22 C 3.038707 2.953308 3.780930 3.484216 3.210907 23 O 3.663836 3.495683 4.866298 4.399457 3.546747 6 7 8 9 10 6 H 0.000000 7 H 2.491985 0.000000 8 H 4.262996 4.879465 0.000000 9 C 3.473054 2.224091 3.542401 0.000000 10 H 4.310300 2.489390 4.288102 1.094857 0.000000 11 H 3.716014 2.612877 4.132773 1.097972 1.756704 12 C 4.026823 3.535612 2.227800 1.557774 2.204754 13 H 4.883345 4.120115 2.531333 2.205170 2.362161 14 H 4.641750 4.294779 2.576398 2.186423 2.827907 15 O 3.258801 3.975498 4.068542 4.625860 5.068103 16 C 3.406709 2.579087 3.767856 2.853597 2.948774 17 C 3.915783 3.682009 2.757517 3.244003 3.499945 18 H 4.094060 2.545705 4.521023 2.842965 2.535762 19 H 4.851654 4.412889 2.717930 3.496743 3.595025 20 C 3.065648 2.931982 4.526597 3.963655 4.207390 21 O 3.353920 3.058627 5.658582 4.641690 4.797596 22 C 3.920133 4.450331 3.077745 4.403773 4.831582 23 O 4.793302 5.603535 3.240660 5.375359 5.849635 11 12 13 14 15 11 H 0.000000 12 C 2.178056 0.000000 13 H 2.968864 1.094691 0.000000 14 H 2.295980 1.098623 1.742685 0.000000 15 O 5.496511 4.601604 4.831852 5.583472 0.000000 16 C 3.881190 3.161513 3.203544 4.252121 2.318428 17 C 4.288443 2.838597 2.701578 3.885404 2.312863 18 H 3.849334 3.441681 3.324697 4.493794 3.306349 19 H 4.539149 2.771389 2.243842 3.720772 3.315971 20 C 4.848935 4.356348 4.568825 5.403152 1.395936 21 O 5.409024 5.313037 5.579646 6.332510 2.276613 22 C 5.354022 3.944617 3.976689 4.895887 1.408380 23 O 6.286412 4.653978 4.620296 5.479567 2.281320 16 17 18 19 20 16 C 0.000000 17 C 1.386462 0.000000 18 H 1.082259 2.202801 0.000000 19 H 2.211148 1.080829 2.670804 0.000000 20 C 1.483011 2.307776 2.224117 3.326860 0.000000 21 O 2.441803 3.481317 2.815242 4.464590 1.202198 22 C 2.315151 1.470798 3.316697 2.222719 2.280711 23 O 3.490989 2.439140 4.454403 2.823662 3.408752 21 22 23 21 O 0.000000 22 C 3.414910 0.000000 23 O 4.470429 1.201915 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 0.965424 -0.674371 1.479151 2 6 0 1.368838 -1.372005 0.351967 3 6 0 1.278653 1.358075 0.233430 4 6 0 0.917200 0.732010 1.433038 5 1 0 0.489125 -1.202403 2.301155 6 1 0 0.393913 1.282055 2.210259 7 1 0 1.115149 2.426557 0.117432 8 1 0 1.215858 -2.447799 0.316657 9 6 0 2.430229 0.763751 -0.555040 10 1 0 2.480331 1.194396 -1.560399 11 1 0 3.346458 1.075767 -0.036667 12 6 0 2.384240 -0.792395 -0.609415 13 1 0 2.188934 -1.148809 -1.625866 14 1 0 3.370036 -1.199229 -0.345473 15 8 0 -2.024845 0.009173 0.435672 16 6 0 -0.378396 0.679542 -1.052589 17 6 0 -0.416341 -0.706351 -1.064353 18 1 0 -0.034803 1.311524 -1.861185 19 1 0 -0.035047 -1.359168 -1.836774 20 6 0 -1.499449 1.137430 -0.196494 21 8 0 -1.935436 2.241130 -0.004033 22 6 0 -1.523372 -1.143153 -0.200099 23 8 0 -2.001232 -2.228815 -0.006228 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2261358 0.8409921 0.6444226 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.5919261691 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.32D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Endo\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.011330 0.001468 -0.005017 Ang= 1.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682137038 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0092 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 -0.002266501 0.001925704 0.001095844 2 6 0.001647129 -0.000287075 -0.001431091 3 6 -0.006094753 -0.004270433 0.001184100 4 6 0.005656025 0.002932003 0.000880823 5 1 0.000170242 0.000203347 -0.000481728 6 1 0.000436205 0.000138447 -0.000494261 7 1 -0.001585978 -0.000256869 0.000202682 8 1 0.000250672 -0.000243363 0.000766617 9 6 0.000680372 -0.001612739 -0.001482914 10 1 0.000315246 -0.000217700 -0.000016035 11 1 0.000880613 0.001009734 0.000030828 12 6 -0.000394059 0.000612794 -0.000392558 13 1 0.000402378 -0.000090652 0.000431294 14 1 -0.000967107 0.000285901 -0.000154768 15 8 0.001435043 0.000481564 -0.003021372 16 6 0.000551665 0.005005905 -0.001308960 17 6 0.003673291 -0.005050178 0.000654376 18 1 0.000110729 0.000353279 0.000933222 19 1 -0.000062850 -0.000495588 0.000323925 20 6 -0.002731968 -0.000213223 0.000469547 21 8 0.000220940 -0.000868727 0.000802172 22 6 -0.001457506 0.000587816 -0.000356961 23 8 -0.000869829 0.000070054 0.001365218 ------------------------------------------------------------------- Cartesian Forces: Max 0.006094753 RMS 0.001786007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006248874 RMS 0.000813415 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 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 --- -0.03236 0.00060 0.00184 0.00799 0.00993 Eigenvalues --- 0.01259 0.01360 0.01918 0.02119 0.02177 Eigenvalues --- 0.02475 0.02723 0.03257 0.03313 0.03574 Eigenvalues --- 0.03709 0.03823 0.03906 0.04046 0.04188 Eigenvalues --- 0.04367 0.04470 0.04667 0.05021 0.05828 Eigenvalues --- 0.06637 0.06862 0.07276 0.07764 0.08296 Eigenvalues --- 0.09335 0.10027 0.10588 0.10902 0.11632 Eigenvalues --- 0.12173 0.15301 0.17403 0.18934 0.20470 Eigenvalues --- 0.21544 0.22106 0.23400 0.23945 0.25280 Eigenvalues --- 0.26941 0.27785 0.28209 0.28543 0.28863 Eigenvalues --- 0.28931 0.29040 0.29285 0.29326 0.29505 Eigenvalues --- 0.29576 0.29849 0.30081 0.30781 0.34459 Eigenvalues --- 0.37448 0.75229 0.76289 Eigenvectors required to have negative eigenvalues: R10 R6 D32 D5 D71 1 0.57038 0.53641 0.16789 -0.16168 -0.15816 D79 D80 R2 D2 D69 1 0.14248 0.13251 0.12675 -0.11261 -0.11212 RFO step: Lambda0=3.516408782D-05 Lambda=-1.83045387D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03274111 RMS(Int)= 0.00086208 Iteration 2 RMS(Cart)= 0.00102958 RMS(Int)= 0.00028601 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00028601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61847 0.00093 0.00000 0.00787 0.00788 2.62635 R2 2.66067 -0.00130 0.00000 -0.01126 -0.01130 2.64937 R3 2.05396 -0.00010 0.00000 -0.00031 -0.00031 2.05364 R4 2.05449 0.00025 0.00000 0.00074 0.00074 2.05523 R5 2.86045 -0.00047 0.00000 0.00252 0.00260 2.86305 R6 4.48623 -0.00065 0.00000 -0.12854 -0.12858 4.35765 R7 2.64674 -0.00625 0.00000 -0.01996 -0.02000 2.62674 R8 2.05437 0.00018 0.00000 0.00086 0.00086 2.05523 R9 2.86656 0.00031 0.00000 -0.00175 -0.00176 2.86479 R10 4.16601 0.00088 0.00000 0.05628 0.05628 4.22229 R11 2.05316 -0.00017 0.00000 0.00014 0.00014 2.05330 R12 2.06898 0.00006 0.00000 0.00047 0.00047 2.06945 R13 2.07487 -0.00020 0.00000 -0.00005 -0.00005 2.07482 R14 2.94377 -0.00067 0.00000 -0.00155 -0.00145 2.94231 R15 2.06867 0.00026 0.00000 0.00089 0.00089 2.06955 R16 2.07610 -0.00026 0.00000 -0.00109 -0.00109 2.07500 R17 2.63794 -0.00006 0.00000 0.00217 0.00212 2.64006 R18 2.66145 0.00018 0.00000 -0.01030 -0.01025 2.65120 R19 2.62003 0.00442 0.00000 0.01777 0.01771 2.63775 R20 2.04517 0.00053 0.00000 0.00039 0.00039 2.04557 R21 2.80248 0.00132 0.00000 -0.00031 -0.00039 2.80209 R22 2.04247 0.00016 0.00000 0.00059 0.00059 2.04306 R23 2.77941 0.00079 0.00000 0.01145 0.01153 2.79094 R24 2.27182 -0.00108 0.00000 -0.00119 -0.00119 2.27063 R25 2.27129 -0.00065 0.00000 -0.00056 -0.00056 2.27073 A1 2.07858 -0.00007 0.00000 -0.00582 -0.00593 2.07265 A2 2.09232 0.00000 0.00000 0.00046 0.00045 2.09278 A3 2.08866 0.00004 0.00000 0.00219 0.00221 2.09087 A4 2.07562 0.00063 0.00000 0.00289 0.00240 2.07802 A5 2.11668 -0.00095 0.00000 -0.01615 -0.01707 2.09961 A6 1.69634 0.00027 0.00000 0.01884 0.01938 1.71572 A7 2.04055 0.00026 0.00000 -0.00367 -0.00375 2.03680 A8 1.72366 -0.00015 0.00000 0.00350 0.00356 1.72722 A9 1.58895 0.00001 0.00000 0.02691 0.02672 1.61567 A10 2.08508 -0.00057 0.00000 -0.00984 -0.01001 2.07507 A11 2.05554 0.00015 0.00000 0.01758 0.01677 2.07230 A12 1.73967 0.00069 0.00000 -0.00479 -0.00436 1.73532 A13 2.03062 0.00053 0.00000 0.00696 0.00741 2.03803 A14 1.69836 0.00007 0.00000 0.01806 0.01816 1.71652 A15 1.71814 -0.00100 0.00000 -0.04361 -0.04362 1.67452 A16 2.05523 0.00143 0.00000 0.01213 0.01201 2.06725 A17 2.09296 -0.00045 0.00000 -0.00325 -0.00316 2.08980 A18 2.10679 -0.00093 0.00000 -0.00888 -0.00883 2.09796 A19 1.93684 0.00032 0.00000 -0.00107 -0.00055 1.93629 A20 1.85121 -0.00025 0.00000 0.00651 0.00684 1.85805 A21 1.96830 0.00040 0.00000 0.00290 0.00150 1.96980 A22 1.85830 -0.00025 0.00000 -0.01063 -0.01083 1.84747 A23 1.94145 -0.00002 0.00000 -0.00140 -0.00103 1.94042 A24 1.90180 -0.00028 0.00000 0.00336 0.00377 1.90557 A25 1.96075 -0.00031 0.00000 0.00635 0.00510 1.96586 A26 1.92344 -0.00006 0.00000 0.00074 0.00111 1.92455 A27 1.88340 0.00033 0.00000 -0.00670 -0.00628 1.87712 A28 1.94220 0.00064 0.00000 -0.00144 -0.00114 1.94106 A29 1.91246 -0.00067 0.00000 -0.00493 -0.00450 1.90795 A30 1.83651 0.00008 0.00000 0.00563 0.00544 1.84195 A31 1.89954 0.00048 0.00000 0.00834 0.00736 1.90690 A32 1.91047 -0.00052 0.00000 -0.02369 -0.02379 1.88668 A33 1.58827 -0.00004 0.00000 -0.00751 -0.00735 1.58093 A34 1.70764 0.00004 0.00000 -0.00560 -0.00542 1.70222 A35 2.19698 0.00053 0.00000 0.00958 0.00916 2.20614 A36 1.86799 -0.00046 0.00000 0.00463 0.00426 1.87225 A37 2.08403 0.00024 0.00000 0.00605 0.00600 2.09003 A38 1.82827 -0.00070 0.00000 0.02449 0.02427 1.85253 A39 1.56252 -0.00031 0.00000 -0.00238 -0.00240 1.56012 A40 1.70333 0.00071 0.00000 0.00453 0.00494 1.70827 A41 2.21449 0.00092 0.00000 0.00143 0.00116 2.21566 A42 1.88859 -0.00112 0.00000 -0.01010 -0.01031 1.87828 A43 2.10144 0.00039 0.00000 -0.00224 -0.00219 2.09925 A44 1.87170 0.00047 0.00000 0.00562 0.00479 1.87649 A45 2.13297 -0.00023 0.00000 -0.00524 -0.00484 2.12813 A46 2.27841 -0.00023 0.00000 -0.00027 0.00013 2.27854 A47 1.86530 0.00101 0.00000 0.01079 0.01018 1.87549 A48 2.12313 -0.00039 0.00000 -0.00076 -0.00051 2.12262 A49 2.29467 -0.00061 0.00000 -0.00984 -0.00959 2.28508 D1 -2.92743 -0.00036 0.00000 -0.02260 -0.02284 -2.95026 D2 0.56001 -0.00021 0.00000 0.03422 0.03383 0.59384 D3 -1.10902 -0.00021 0.00000 -0.00638 -0.00616 -1.11518 D4 -0.01834 -0.00049 0.00000 -0.03768 -0.03780 -0.05614 D5 -2.81409 -0.00034 0.00000 0.01914 0.01887 -2.79523 D6 1.80006 -0.00034 0.00000 -0.02146 -0.02113 1.77894 D7 0.00471 -0.00028 0.00000 -0.01158 -0.01157 -0.00687 D8 2.89528 -0.00018 0.00000 -0.01284 -0.01273 2.88255 D9 -2.90487 -0.00014 0.00000 0.00370 0.00361 -2.90126 D10 -0.01430 -0.00005 0.00000 0.00244 0.00245 -0.01184 D11 -0.42521 0.00058 0.00000 -0.07764 -0.07761 -0.50282 D12 -2.60174 0.00002 0.00000 -0.08097 -0.08072 -2.68246 D13 1.68489 -0.00023 0.00000 -0.08435 -0.08428 1.60060 D14 3.05560 0.00065 0.00000 -0.02322 -0.02348 3.03212 D15 0.87907 0.00009 0.00000 -0.02655 -0.02659 0.85248 D16 -1.11749 -0.00016 0.00000 -0.02993 -0.03016 -1.14765 D17 1.30381 0.00079 0.00000 -0.04073 -0.04092 1.26289 D18 -0.87272 0.00023 0.00000 -0.04405 -0.04404 -0.91676 D19 -2.86928 -0.00002 0.00000 -0.04743 -0.04760 -2.91688 D20 0.98042 -0.00113 0.00000 0.00493 0.00518 0.98560 D21 -3.06519 -0.00040 0.00000 0.01046 0.01059 -3.05460 D22 -0.95981 0.00000 0.00000 0.00816 0.00835 -0.95146 D23 3.08952 -0.00044 0.00000 0.01357 0.01370 3.10322 D24 -0.95609 0.00029 0.00000 0.01910 0.01911 -0.93698 D25 1.14929 0.00069 0.00000 0.01680 0.01687 1.16616 D26 -1.14388 -0.00019 0.00000 0.01512 0.01543 -1.12845 D27 1.09369 0.00054 0.00000 0.02065 0.02084 1.11453 D28 -3.08412 0.00094 0.00000 0.01834 0.01860 -3.06551 D29 2.98722 0.00040 0.00000 -0.00409 -0.00386 2.98336 D30 0.09872 0.00022 0.00000 -0.00370 -0.00357 0.09515 D31 -0.66251 0.00079 0.00000 0.02895 0.02922 -0.63330 D32 2.73218 0.00061 0.00000 0.02934 0.02951 2.76168 D33 1.16936 0.00006 0.00000 -0.01949 -0.01955 1.14981 D34 -1.71914 -0.00011 0.00000 -0.01910 -0.01926 -1.73840 D35 2.92757 -0.00019 0.00000 -0.07761 -0.07785 2.84973 D36 -1.34428 -0.00046 0.00000 -0.08707 -0.08711 -1.43139 D37 0.73600 -0.00074 0.00000 -0.07715 -0.07720 0.65880 D38 -0.70639 -0.00013 0.00000 -0.05062 -0.05060 -0.75699 D39 1.30495 -0.00040 0.00000 -0.06007 -0.05987 1.24508 D40 -2.89796 -0.00068 0.00000 -0.05015 -0.04995 -2.94791 D41 1.08317 -0.00045 0.00000 -0.05164 -0.05161 1.03156 D42 3.09450 -0.00072 0.00000 -0.06110 -0.06088 3.03362 D43 -1.10840 -0.00099 0.00000 -0.05118 -0.05097 -1.15937 D44 -0.99945 0.00040 0.00000 0.02039 0.02024 -0.97921 D45 3.03416 0.00000 0.00000 0.02062 0.02044 3.05460 D46 0.94194 -0.00024 0.00000 0.01631 0.01607 0.95801 D47 -3.12292 0.00080 0.00000 0.02686 0.02677 -3.09615 D48 0.91069 0.00040 0.00000 0.02709 0.02697 0.93766 D49 -1.18153 0.00017 0.00000 0.02278 0.02260 -1.15893 D50 1.09863 0.00046 0.00000 0.02518 0.02494 1.12357 D51 -1.15095 0.00006 0.00000 0.02540 0.02514 -1.12581 D52 3.04002 -0.00018 0.00000 0.02109 0.02077 3.06079 D53 -0.19576 0.00058 0.00000 0.09558 0.09568 -0.10008 D54 1.97040 0.00076 0.00000 0.10021 0.10011 2.07051 D55 -2.28906 0.00082 0.00000 0.10325 0.10336 -2.18570 D56 -2.38485 -0.00015 0.00000 0.09585 0.09607 -2.28878 D57 -0.21868 0.00003 0.00000 0.10049 0.10050 -0.11819 D58 1.80504 0.00010 0.00000 0.10353 0.10375 1.90879 D59 1.85491 0.00033 0.00000 0.10761 0.10760 1.96251 D60 -2.26211 0.00051 0.00000 0.11224 0.11203 -2.15008 D61 -0.23839 0.00057 0.00000 0.11528 0.11528 -0.12311 D62 -0.23978 0.00131 0.00000 0.07339 0.07348 -0.16630 D63 2.91581 0.00094 0.00000 0.06635 0.06650 2.98232 D64 0.22365 -0.00122 0.00000 -0.06468 -0.06485 0.15880 D65 -2.90549 -0.00133 0.00000 -0.07881 -0.07907 -2.98457 D66 0.00441 -0.00043 0.00000 -0.01212 -0.01216 -0.00775 D67 -1.75437 0.00018 0.00000 -0.02951 -0.02940 -1.78376 D68 1.80777 -0.00032 0.00000 -0.00082 -0.00071 1.80706 D69 1.85740 -0.00062 0.00000 -0.03709 -0.03731 1.82009 D70 0.09863 -0.00002 0.00000 -0.05447 -0.05455 0.04407 D71 -2.62243 -0.00051 0.00000 -0.02579 -0.02586 -2.64829 D72 -1.82894 -0.00005 0.00000 0.00194 0.00184 -1.82710 D73 2.69548 0.00055 0.00000 -0.01544 -0.01540 2.68008 D74 -0.02557 0.00006 0.00000 0.01324 0.01329 -0.01229 D75 -1.81315 -0.00022 0.00000 -0.02729 -0.02707 -1.84022 D76 1.31285 0.00020 0.00000 -0.01949 -0.01932 1.29353 D77 0.16254 -0.00089 0.00000 -0.05384 -0.05375 0.10879 D78 -2.99465 -0.00047 0.00000 -0.04604 -0.04600 -3.04065 D79 2.80122 -0.00023 0.00000 -0.01647 -0.01648 2.78474 D80 -0.35596 0.00019 0.00000 -0.00867 -0.00874 -0.36470 D81 1.77192 0.00003 0.00000 0.05640 0.05622 1.82814 D82 -1.38382 0.00015 0.00000 0.07258 0.07236 -1.31146 D83 -0.11858 0.00079 0.00000 0.03066 0.03069 -0.08789 D84 3.00887 0.00092 0.00000 0.04684 0.04683 3.05570 D85 -2.87187 0.00015 0.00000 0.05593 0.05596 -2.81591 D86 0.25558 0.00028 0.00000 0.07210 0.07210 0.32768 Item Value Threshold Converged? Maximum Force 0.006249 0.000450 NO RMS Force 0.000813 0.000300 NO Maximum Displacement 0.153856 0.001800 NO RMS Displacement 0.032740 0.001200 NO Predicted change in Energy=-1.131211D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.207484 -2.441437 0.120655 2 6 0 -0.853108 -2.617732 0.377824 3 6 0 -1.833954 -0.073300 0.201403 4 6 0 -2.711667 -1.136707 0.025576 5 1 0 -2.806189 -3.278531 -0.228392 6 1 0 -3.694175 -0.968768 -0.406955 7 1 0 -2.179415 0.934711 -0.016308 8 1 0 -0.420766 -3.610417 0.275410 9 6 0 -0.720727 -0.208169 1.221570 10 1 0 0.054266 0.547948 1.057476 11 1 0 -1.164358 0.024215 2.198644 12 6 0 -0.109813 -1.639671 1.264570 13 1 0 0.953906 -1.624566 1.004471 14 1 0 -0.155857 -2.023532 2.292300 15 8 0 -1.802022 -1.676353 -3.039648 16 6 0 -0.538336 -0.367316 -1.595037 17 6 0 -0.021167 -1.663003 -1.549313 18 1 0 -0.002620 0.546432 -1.371862 19 1 0 0.975823 -1.954567 -1.249544 20 6 0 -1.614964 -0.358736 -2.614600 21 8 0 -2.268044 0.549390 -3.053411 22 6 0 -0.775182 -2.479834 -2.521672 23 8 0 -0.627341 -3.618719 -2.875182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389802 0.000000 3 C 2.398773 2.732639 0.000000 4 C 1.401984 2.402448 1.390010 0.000000 5 H 1.086742 2.149111 3.376902 2.158899 0.000000 6 H 2.158095 3.377369 2.152297 1.086557 2.481010 7 H 3.379041 3.812385 1.087579 2.139116 4.264884 8 H 2.140754 1.087581 3.809695 3.380812 2.460530 9 C 2.899991 2.556448 1.515984 2.501286 3.984804 10 H 3.863880 3.362556 2.164298 3.399010 4.947484 11 H 3.389040 3.223684 2.108754 2.909318 4.415228 12 C 2.520237 1.515061 2.560567 2.925359 3.490737 13 H 3.382721 2.155079 3.289910 3.825268 4.288808 14 H 3.016598 2.122369 3.315308 3.529400 3.866933 15 O 3.276776 3.669570 3.615965 3.242571 3.387992 16 C 3.167275 3.009258 2.234339 2.818106 3.935232 17 C 2.859150 2.305969 2.979658 3.161654 3.480103 18 H 4.002049 3.714386 2.492592 3.482058 4.878306 19 H 3.499705 2.536357 3.679573 3.986529 4.135124 20 C 3.488601 3.825975 2.838891 2.962857 3.954517 21 O 4.361583 4.879148 3.342153 3.538345 4.787830 22 C 3.005803 2.903819 3.785174 3.470221 3.165760 23 O 3.585790 3.411012 4.846781 4.349621 3.445084 6 7 8 9 10 6 H 0.000000 7 H 2.463805 0.000000 8 H 4.261354 4.882226 0.000000 9 C 3.474478 2.228518 3.544078 0.000000 10 H 4.300674 2.508372 4.257850 1.095104 0.000000 11 H 3.764988 2.601030 4.178793 1.097945 1.749744 12 C 4.011453 3.542788 2.226875 1.557004 2.203517 13 H 4.901719 4.172480 2.522868 2.204021 2.352016 14 H 4.573642 4.263293 2.579966 2.181991 2.860324 15 O 3.318432 4.012562 4.078980 4.634948 5.017942 16 C 3.425289 2.623128 3.745677 2.826990 2.867876 17 C 3.908700 3.708943 2.698466 3.206824 3.418969 18 H 4.105418 2.593593 4.490852 2.794815 2.430004 19 H 4.846714 4.452452 2.649110 3.469091 3.526215 20 C 3.093372 2.956811 4.511285 3.941895 4.134313 21 O 3.367846 3.062731 5.638926 4.609073 4.721495 22 C 3.908435 4.461820 3.037679 4.378960 4.760856 23 O 4.745509 5.596054 3.157368 5.331412 5.769879 11 12 13 14 15 11 H 0.000000 12 C 2.180155 0.000000 13 H 2.937953 1.095161 0.000000 14 H 2.284538 1.098043 1.746211 0.000000 15 O 5.544208 4.625063 4.894151 5.591070 0.000000 16 C 3.864870 3.159093 3.250370 4.242727 2.323226 17 C 4.266237 2.815376 2.733873 3.860844 2.322223 18 H 3.790891 3.426559 3.357846 4.478201 3.310609 19 H 4.515081 2.756543 2.278149 3.718886 3.316368 20 C 4.849434 4.353645 4.615094 5.383141 1.397057 21 O 5.392403 5.300463 5.619026 6.297451 2.274049 22 C 5.357527 3.934999 4.019318 4.875049 1.402955 23 O 6.269216 4.617577 4.639903 5.428609 2.275898 16 17 18 19 20 16 C 0.000000 17 C 1.395836 0.000000 18 H 1.082467 2.216627 0.000000 19 H 2.220677 1.081139 2.688366 0.000000 20 C 1.482805 2.318649 2.227865 3.335001 0.000000 21 O 2.441126 3.493630 2.821305 4.477322 1.201567 22 C 2.318940 1.476900 3.328244 2.227159 2.283183 23 O 3.495471 2.439304 4.471995 2.825286 3.416254 21 22 23 21 O 0.000000 22 C 3.418711 0.000000 23 O 4.482946 1.201618 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 0.947285 -0.697053 1.466089 2 6 0 1.337906 -1.369555 0.314261 3 6 0 1.284203 1.362378 0.283151 4 6 0 0.915044 0.704475 1.450633 5 1 0 0.458621 -1.239641 2.270957 6 1 0 0.391921 1.240252 2.237965 7 1 0 1.121503 2.435272 0.210659 8 1 0 1.194991 -2.446181 0.256949 9 6 0 2.406489 0.783712 -0.555793 10 1 0 2.399846 1.208661 -1.565064 11 1 0 3.344577 1.120015 -0.094952 12 6 0 2.387674 -0.772534 -0.600594 13 1 0 2.251180 -1.137913 -1.623944 14 1 0 3.364593 -1.157019 -0.278880 15 8 0 -2.064839 0.002477 0.382101 16 6 0 -0.374537 0.691540 -1.055067 17 6 0 -0.388854 -0.704207 -1.061641 18 1 0 -0.010539 1.333966 -1.846603 19 1 0 -0.006698 -1.354377 -1.836300 20 6 0 -1.503580 1.139405 -0.204545 21 8 0 -1.928692 2.242129 0.012346 22 6 0 -1.509900 -1.143769 -0.206495 23 8 0 -1.946516 -2.240779 0.016707 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2246809 0.8484825 0.6472431 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.5875088153 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.25D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Endo\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004197 0.001991 -0.002158 Ang= -0.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683182654 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0092 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 0.000134225 -0.001416769 0.000507282 2 6 0.000763879 0.000813335 -0.000544989 3 6 0.000845424 0.001366945 0.000748318 4 6 -0.001779624 -0.000671397 -0.000412171 5 1 0.000003518 0.000084616 -0.000197959 6 1 -0.000111523 -0.000006816 0.000038934 7 1 0.000128660 -0.000024604 0.000119294 8 1 -0.000016222 0.000073590 0.000117095 9 6 -0.000103476 0.000362515 0.000043676 10 1 -0.000011427 -0.000081255 -0.000475527 11 1 0.000312771 0.000291305 0.000147590 12 6 0.000031418 -0.000189432 -0.000051924 13 1 0.000061515 -0.000106251 0.000519285 14 1 -0.000323368 -0.000162458 -0.000058231 15 8 0.000140122 -0.000094910 0.000237122 16 6 0.000825605 -0.001345285 -0.000503870 17 6 -0.001409416 0.001250155 -0.000278730 18 1 -0.000173573 -0.000215632 0.000339847 19 1 0.000012502 -0.000083330 -0.000166174 20 6 0.000835421 0.000123414 -0.000039685 21 8 -0.000353952 0.000212029 0.000028919 22 6 0.000281384 0.000145844 -0.000204556 23 8 -0.000093864 -0.000325608 0.000086455 ------------------------------------------------------------------- Cartesian Forces: Max 0.001779624 RMS 0.000534887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001867640 RMS 0.000239814 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 19 23 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03213 -0.00021 0.00241 0.00768 0.01031 Eigenvalues --- 0.01245 0.01370 0.01914 0.02119 0.02184 Eigenvalues --- 0.02477 0.02733 0.03255 0.03319 0.03574 Eigenvalues --- 0.03699 0.03831 0.03922 0.04042 0.04194 Eigenvalues --- 0.04373 0.04479 0.04688 0.05072 0.05820 Eigenvalues --- 0.06652 0.06868 0.07288 0.07765 0.08318 Eigenvalues --- 0.09361 0.10030 0.10599 0.10900 0.11640 Eigenvalues --- 0.12191 0.15311 0.17451 0.19015 0.20545 Eigenvalues --- 0.21607 0.22194 0.23461 0.24121 0.25332 Eigenvalues --- 0.26966 0.27937 0.28224 0.28543 0.28865 Eigenvalues --- 0.28939 0.29044 0.29291 0.29328 0.29514 Eigenvalues --- 0.29581 0.29855 0.30105 0.30891 0.34558 Eigenvalues --- 0.37488 0.75236 0.76297 Eigenvectors required to have negative eigenvalues: R10 R6 D32 D5 D71 1 -0.55618 -0.54716 -0.17021 0.15969 0.15858 D79 D80 R2 D2 D31 1 -0.13925 -0.13175 -0.12481 0.11448 -0.11148 RFO step: Lambda0=3.359902570D-06 Lambda=-9.20622792D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07036453 RMS(Int)= 0.01333530 Iteration 2 RMS(Cart)= 0.01151534 RMS(Int)= 0.00116367 Iteration 3 RMS(Cart)= 0.00018409 RMS(Int)= 0.00114888 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00114888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62635 0.00024 0.00000 0.01481 0.01501 2.64135 R2 2.64937 0.00073 0.00000 0.00560 0.00593 2.65529 R3 2.05364 0.00000 0.00000 -0.00118 -0.00118 2.05246 R4 2.05523 -0.00008 0.00000 -0.00099 -0.00099 2.05424 R5 2.86305 -0.00001 0.00000 -0.00456 -0.00478 2.85827 R6 4.35765 0.00010 0.00000 -0.09243 -0.09241 4.26524 R7 2.62674 0.00187 0.00000 0.03346 0.03355 2.66029 R8 2.05523 -0.00009 0.00000 -0.00079 -0.00079 2.05444 R9 2.86479 -0.00010 0.00000 -0.00144 -0.00130 2.86350 R10 4.22229 0.00049 0.00000 0.02319 0.02303 4.24531 R11 2.05330 0.00009 0.00000 0.00011 0.00011 2.05341 R12 2.06945 0.00000 0.00000 0.00057 0.00057 2.07001 R13 2.07482 0.00007 0.00000 0.00023 0.00023 2.07504 R14 2.94231 0.00020 0.00000 0.00811 0.00805 2.95037 R15 2.06955 -0.00007 0.00000 -0.00107 -0.00107 2.06848 R16 2.07500 0.00002 0.00000 0.00059 0.00059 2.07559 R17 2.64006 0.00005 0.00000 0.00821 0.00861 2.64866 R18 2.65120 -0.00022 0.00000 -0.00765 -0.00726 2.64394 R19 2.63775 -0.00114 0.00000 -0.01144 -0.01216 2.62558 R20 2.04557 -0.00019 0.00000 -0.00320 -0.00320 2.04236 R21 2.80209 -0.00036 0.00000 -0.01074 -0.01087 2.79123 R22 2.04306 -0.00001 0.00000 0.00123 0.00123 2.04429 R23 2.79094 -0.00013 0.00000 0.00333 0.00316 2.79410 R24 2.27063 0.00034 0.00000 0.00136 0.00136 2.27199 R25 2.27073 0.00027 0.00000 0.00148 0.00148 2.27221 A1 2.07265 -0.00005 0.00000 -0.00978 -0.01112 2.06153 A2 2.09278 0.00008 0.00000 0.01019 0.01073 2.10351 A3 2.09087 -0.00005 0.00000 0.00085 0.00175 2.09261 A4 2.07802 -0.00025 0.00000 -0.00754 -0.00777 2.07025 A5 2.09961 0.00027 0.00000 -0.01636 -0.01987 2.07974 A6 1.71572 0.00015 0.00000 0.02122 0.02255 1.73828 A7 2.03680 -0.00009 0.00000 -0.00263 -0.00156 2.03524 A8 1.72722 0.00004 0.00000 -0.00749 -0.00746 1.71975 A9 1.61567 -0.00002 0.00000 0.05383 0.05302 1.66869 A10 2.07507 0.00003 0.00000 0.00040 0.00051 2.07558 A11 2.07230 0.00018 0.00000 0.03162 0.02973 2.10203 A12 1.73532 -0.00006 0.00000 0.00417 0.00560 1.74092 A13 2.03803 -0.00018 0.00000 -0.02022 -0.01874 2.01929 A14 1.71652 0.00013 0.00000 0.01661 0.01624 1.73275 A15 1.67452 -0.00014 0.00000 -0.04704 -0.04816 1.62636 A16 2.06725 -0.00056 0.00000 -0.00931 -0.01067 2.05658 A17 2.08980 0.00023 0.00000 0.00807 0.00881 2.09861 A18 2.09796 0.00031 0.00000 -0.00034 0.00038 2.09834 A19 1.93629 -0.00005 0.00000 -0.01966 -0.01773 1.91856 A20 1.85805 0.00005 0.00000 0.02181 0.02408 1.88213 A21 1.96980 -0.00006 0.00000 -0.00309 -0.00994 1.95987 A22 1.84747 -0.00001 0.00000 -0.00411 -0.00502 1.84245 A23 1.94042 -0.00002 0.00000 0.00054 0.00235 1.94277 A24 1.90557 0.00011 0.00000 0.00594 0.00782 1.91339 A25 1.96586 0.00013 0.00000 0.00618 -0.00117 1.96469 A26 1.92455 -0.00001 0.00000 0.01268 0.01534 1.93988 A27 1.87712 -0.00011 0.00000 -0.02525 -0.02338 1.85374 A28 1.94106 -0.00012 0.00000 0.00301 0.00490 1.94596 A29 1.90795 0.00013 0.00000 0.00077 0.00294 1.91089 A30 1.84195 -0.00003 0.00000 0.00109 0.00007 1.84202 A31 1.90690 -0.00006 0.00000 0.00084 0.00093 1.90784 A32 1.88668 0.00020 0.00000 -0.01023 -0.01134 1.87534 A33 1.58093 -0.00022 0.00000 -0.02261 -0.02241 1.55852 A34 1.70222 0.00000 0.00000 0.02870 0.02941 1.73163 A35 2.20614 -0.00005 0.00000 -0.00018 -0.00084 2.20529 A36 1.87225 0.00008 0.00000 0.00442 0.00474 1.87699 A37 2.09003 -0.00001 0.00000 0.00018 0.00050 2.09053 A38 1.85253 0.00011 0.00000 0.01460 0.01388 1.86642 A39 1.56012 -0.00009 0.00000 0.00720 0.00748 1.56760 A40 1.70827 -0.00003 0.00000 -0.00644 -0.00601 1.70226 A41 2.21566 -0.00017 0.00000 -0.00404 -0.00463 2.21103 A42 1.87828 0.00032 0.00000 0.00143 0.00168 1.87997 A43 2.09925 -0.00015 0.00000 -0.00506 -0.00487 2.09438 A44 1.87649 -0.00009 0.00000 -0.00499 -0.00547 1.87102 A45 2.12813 0.00002 0.00000 -0.00233 -0.00213 2.12600 A46 2.27854 0.00007 0.00000 0.00723 0.00744 2.28598 A47 1.87549 -0.00026 0.00000 -0.00566 -0.00617 1.86932 A48 2.12262 0.00015 0.00000 0.00593 0.00614 2.12876 A49 2.28508 0.00011 0.00000 -0.00030 -0.00009 2.28499 D1 -2.95026 -0.00008 0.00000 -0.03294 -0.03386 -2.98413 D2 0.59384 0.00013 0.00000 0.04173 0.03984 0.63369 D3 -1.11518 -0.00001 0.00000 -0.03103 -0.03129 -1.14648 D4 -0.05614 -0.00018 0.00000 -0.02713 -0.02746 -0.08360 D5 -2.79523 0.00002 0.00000 0.04755 0.04625 -2.74897 D6 1.77894 -0.00011 0.00000 -0.02521 -0.02489 1.75405 D7 -0.00687 0.00000 0.00000 0.04731 0.04696 0.04009 D8 2.88255 -0.00006 0.00000 0.04031 0.04055 2.92310 D9 -2.90126 0.00009 0.00000 0.04015 0.03928 -2.86199 D10 -0.01184 0.00003 0.00000 0.03315 0.03286 0.02102 D11 -0.50282 -0.00038 0.00000 -0.18539 -0.18548 -0.68830 D12 -2.68246 -0.00032 0.00000 -0.20364 -0.20303 -2.88549 D13 1.60060 -0.00021 0.00000 -0.19758 -0.19792 1.40268 D14 3.03212 -0.00014 0.00000 -0.11142 -0.11195 2.92017 D15 0.85248 -0.00008 0.00000 -0.12966 -0.12949 0.72298 D16 -1.14765 0.00002 0.00000 -0.12360 -0.12439 -1.27203 D17 1.26289 -0.00017 0.00000 -0.13068 -0.13121 1.13168 D18 -0.91676 -0.00011 0.00000 -0.14892 -0.14876 -1.06552 D19 -2.91688 0.00000 0.00000 -0.14286 -0.14365 -3.06053 D20 0.98560 0.00045 0.00000 -0.02452 -0.02417 0.96142 D21 -3.05460 0.00026 0.00000 -0.02306 -0.02315 -3.07775 D22 -0.95146 0.00009 0.00000 -0.02751 -0.02736 -0.97882 D23 3.10322 0.00025 0.00000 -0.02861 -0.02818 3.07504 D24 -0.93698 0.00005 0.00000 -0.02715 -0.02716 -0.96414 D25 1.16616 -0.00012 0.00000 -0.03160 -0.03137 1.13479 D26 -1.12845 0.00016 0.00000 -0.02145 -0.01977 -1.14823 D27 1.11453 -0.00004 0.00000 -0.01999 -0.01875 1.09578 D28 -3.06551 -0.00020 0.00000 -0.02444 -0.02296 -3.08847 D29 2.98336 -0.00007 0.00000 -0.02230 -0.02176 2.96160 D30 0.09515 0.00000 0.00000 -0.01651 -0.01660 0.07855 D31 -0.63330 -0.00005 0.00000 -0.00096 0.00053 -0.63277 D32 2.76168 0.00002 0.00000 0.00483 0.00568 2.76737 D33 1.14981 -0.00020 0.00000 -0.04470 -0.04471 1.10509 D34 -1.73840 -0.00013 0.00000 -0.03891 -0.03956 -1.77796 D35 2.84973 -0.00011 0.00000 -0.16065 -0.16140 2.68832 D36 -1.43139 -0.00013 0.00000 -0.16321 -0.16311 -1.59450 D37 0.65880 0.00000 0.00000 -0.14343 -0.14345 0.51536 D38 -0.75699 -0.00003 0.00000 -0.13460 -0.13516 -0.89215 D39 1.24508 -0.00005 0.00000 -0.13716 -0.13687 1.10821 D40 -2.94791 0.00008 0.00000 -0.11737 -0.11721 -3.06512 D41 1.03156 0.00000 0.00000 -0.14545 -0.14544 0.88612 D42 3.03362 -0.00001 0.00000 -0.14802 -0.14715 2.88648 D43 -1.15937 0.00011 0.00000 -0.12823 -0.12748 -1.28685 D44 -0.97921 -0.00006 0.00000 -0.03357 -0.03349 -1.01271 D45 3.05460 0.00003 0.00000 -0.02087 -0.02054 3.03406 D46 0.95801 0.00008 0.00000 -0.02000 -0.01973 0.93828 D47 -3.09615 -0.00011 0.00000 -0.03983 -0.04038 -3.13654 D48 0.93766 -0.00002 0.00000 -0.02713 -0.02743 0.91023 D49 -1.15893 0.00002 0.00000 -0.02626 -0.02662 -1.18555 D50 1.12357 0.00008 0.00000 -0.01181 -0.01350 1.11006 D51 -1.12581 0.00017 0.00000 0.00088 -0.00055 -1.12636 D52 3.06079 0.00022 0.00000 0.00175 0.00026 3.06105 D53 -0.10008 0.00015 0.00000 0.21916 0.21855 0.11847 D54 2.07051 0.00014 0.00000 0.24290 0.24186 2.31237 D55 -2.18570 0.00011 0.00000 0.24645 0.24661 -1.93909 D56 -2.28878 0.00028 0.00000 0.24735 0.24772 -2.04105 D57 -0.11819 0.00027 0.00000 0.27109 0.27103 0.15285 D58 1.90879 0.00024 0.00000 0.27464 0.27578 2.18457 D59 1.96251 0.00024 0.00000 0.24845 0.24771 2.21023 D60 -2.15008 0.00024 0.00000 0.27219 0.27103 -1.87906 D61 -0.12311 0.00021 0.00000 0.27574 0.27577 0.15267 D62 -0.16630 -0.00012 0.00000 -0.01857 -0.01848 -0.18478 D63 2.98232 0.00002 0.00000 -0.00690 -0.00687 2.97545 D64 0.15880 0.00007 0.00000 0.02480 0.02463 0.18343 D65 -2.98457 0.00000 0.00000 0.01208 0.01186 -2.97271 D66 -0.00775 -0.00005 0.00000 0.04138 0.04149 0.03374 D67 -1.78376 0.00005 0.00000 0.02153 0.02214 -1.76163 D68 1.80706 0.00008 0.00000 0.04057 0.04100 1.84806 D69 1.82009 -0.00021 0.00000 0.00206 0.00152 1.82160 D70 0.04407 -0.00010 0.00000 -0.01779 -0.01784 0.02624 D71 -2.64829 -0.00007 0.00000 0.00125 0.00103 -2.64725 D72 -1.82710 -0.00017 0.00000 0.01133 0.01101 -1.81609 D73 2.68008 -0.00007 0.00000 -0.00852 -0.00835 2.67173 D74 -0.01229 -0.00004 0.00000 0.01052 0.01052 -0.00176 D75 -1.84022 -0.00015 0.00000 0.00282 0.00328 -1.83694 D76 1.29353 -0.00029 0.00000 -0.01027 -0.00985 1.28368 D77 0.10879 0.00010 0.00000 0.00406 0.00396 0.11274 D78 -3.04065 -0.00005 0.00000 -0.00904 -0.00918 -3.04983 D79 2.78474 0.00011 0.00000 0.01235 0.01213 2.79686 D80 -0.36470 -0.00004 0.00000 -0.00074 -0.00101 -0.36570 D81 1.82814 0.00016 0.00000 -0.00848 -0.00895 1.81919 D82 -1.31146 0.00024 0.00000 0.00585 0.00539 -1.30607 D83 -0.08789 -0.00004 0.00000 -0.02214 -0.02207 -0.10996 D84 3.05570 0.00004 0.00000 -0.00782 -0.00773 3.04797 D85 -2.81591 0.00001 0.00000 -0.00477 -0.00461 -2.82052 D86 0.32768 0.00008 0.00000 0.00955 0.00973 0.33741 Item Value Threshold Converged? Maximum Force 0.001868 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.409276 0.001800 NO RMS Displacement 0.077268 0.001200 NO Predicted change in Energy=-9.361786D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.207996 -2.453884 0.091432 2 6 0 -0.838868 -2.605095 0.328735 3 6 0 -1.842369 -0.077041 0.233644 4 6 0 -2.735938 -1.151952 0.066607 5 1 0 -2.797441 -3.284394 -0.285997 6 1 0 -3.739499 -0.975455 -0.310821 7 1 0 -2.196388 0.934348 0.050111 8 1 0 -0.394308 -3.589146 0.203415 9 6 0 -0.662260 -0.199188 1.176272 10 1 0 0.139862 0.476307 0.859701 11 1 0 -0.980689 0.163388 2.162625 12 6 0 -0.151098 -1.669387 1.297846 13 1 0 0.937289 -1.725346 1.195777 14 1 0 -0.372436 -2.052287 2.303224 15 8 0 -1.784795 -1.700717 -3.037556 16 6 0 -0.569183 -0.352901 -1.596592 17 6 0 -0.023754 -1.629334 -1.536160 18 1 0 -0.060813 0.572588 -1.366159 19 1 0 0.980449 -1.889123 -1.228980 20 6 0 -1.631173 -0.370652 -2.623018 21 8 0 -2.308975 0.515273 -3.071584 22 6 0 -0.736089 -2.470093 -2.522002 23 8 0 -0.546720 -3.604568 -2.872545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397745 0.000000 3 C 2.409002 2.721601 0.000000 4 C 1.405121 2.403999 1.407765 0.000000 5 H 1.086115 2.162256 3.386636 2.162272 0.000000 6 H 2.166347 3.387982 2.168569 1.086617 2.493851 7 H 3.388504 3.801073 1.087163 2.155003 4.274579 8 H 2.142621 1.087058 3.799036 3.382582 2.471325 9 C 2.941060 2.556932 1.515297 2.537569 4.026876 10 H 3.832582 3.276412 2.151134 3.398595 4.907468 11 H 3.556155 3.323818 2.126327 3.033861 4.602558 12 C 2.510319 1.512532 2.555090 2.909482 3.481370 13 H 3.412208 2.163435 3.371810 3.885409 4.309813 14 H 2.902169 2.102799 3.216435 3.376270 3.755370 15 O 3.246062 3.611730 3.652450 3.292665 3.332350 16 C 3.154245 2.975230 2.246523 2.845970 3.908510 17 C 2.846023 2.257067 2.974757 3.186330 3.463448 18 H 3.986790 3.684522 2.480994 3.490437 4.850999 19 H 3.496945 2.499801 3.659401 4.004186 4.136237 20 C 3.469987 3.785938 2.879467 3.010817 3.913021 21 O 4.339442 4.843561 3.390146 3.579131 4.736619 22 C 2.999469 2.855782 3.813679 3.526726 3.148329 23 O 3.587349 3.366376 4.875507 4.409832 3.443615 6 7 8 9 10 6 H 0.000000 7 H 2.481695 0.000000 8 H 4.276228 4.871653 0.000000 9 C 3.504773 2.215105 3.536957 0.000000 10 H 4.304320 2.514617 4.152584 1.095404 0.000000 11 H 3.876329 2.556369 4.273623 1.098066 1.746758 12 C 3.993240 3.538289 2.223152 1.561266 2.209214 13 H 4.970364 4.266902 2.496334 2.210904 2.365610 14 H 4.396579 4.162128 2.602232 2.188148 2.956348 15 O 3.432485 4.080032 4.000439 4.612052 4.861311 16 C 3.477310 2.648856 3.707276 2.778681 2.687695 17 C 3.966834 3.716055 2.646562 3.132139 3.193844 18 H 4.128305 2.587928 4.460360 2.724213 2.236960 19 H 4.894458 4.438509 2.613770 3.367435 3.265644 20 C 3.187017 3.027889 4.458392 3.924640 3.997903 21 O 3.448257 3.151711 5.589081 4.611551 4.631773 22 C 4.017927 4.509819 2.965973 4.340472 4.569954 23 O 4.865029 5.644917 3.079772 5.291776 5.572665 11 12 13 14 15 11 H 0.000000 12 C 2.189778 0.000000 13 H 2.860201 1.094593 0.000000 14 H 2.301945 1.098357 1.746054 0.000000 15 O 5.582415 4.633104 5.033036 5.535547 0.000000 16 C 3.816753 3.207133 3.456934 4.258543 2.317476 17 C 4.220259 2.837148 2.897637 3.878316 2.315287 18 H 3.669596 3.483033 3.583326 4.522327 3.306599 19 H 4.422878 2.777325 2.430665 3.785946 3.309535 20 C 4.859085 4.387539 4.797435 5.355387 1.401611 21 O 5.411572 5.340514 5.811108 6.263474 2.277396 22 C 5.379664 3.946465 4.144481 4.856914 1.399114 23 O 6.303869 4.614499 4.720700 5.406342 2.276995 16 17 18 19 20 16 C 0.000000 17 C 1.389399 0.000000 18 H 1.080772 2.208786 0.000000 19 H 2.212799 1.081792 2.676390 0.000000 20 C 1.477053 2.312863 2.221582 3.327111 0.000000 21 O 2.440533 3.489857 2.822409 4.471759 1.202286 22 C 2.316624 1.478575 3.324136 2.226193 2.284520 23 O 3.493122 2.441510 4.466983 2.824235 3.420017 21 22 23 21 O 0.000000 22 C 3.418834 0.000000 23 O 4.485337 1.202403 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 0.922295 -0.674768 1.480561 2 6 0 1.290636 -1.354486 0.316087 3 6 0 1.321751 1.366462 0.265200 4 6 0 0.961022 0.729761 1.467817 5 1 0 0.408591 -1.194925 2.283799 6 1 0 0.495659 1.297362 2.269068 7 1 0 1.195285 2.443016 0.181771 8 1 0 1.123638 -2.427405 0.264604 9 6 0 2.370625 0.755839 -0.642064 10 1 0 2.205930 1.081248 -1.674970 11 1 0 3.346190 1.169897 -0.354700 12 6 0 2.410336 -0.801395 -0.537210 13 1 0 2.421301 -1.269850 -1.526434 14 1 0 3.346399 -1.112322 -0.053992 15 8 0 -2.060026 -0.008092 0.385927 16 6 0 -0.378391 0.699537 -1.043080 17 6 0 -0.377634 -0.689838 -1.051198 18 1 0 -0.010161 1.344984 -1.827855 19 1 0 0.010574 -1.331324 -1.830983 20 6 0 -1.510409 1.139251 -0.202323 21 8 0 -1.945662 2.237207 0.022488 22 6 0 -1.507780 -1.145240 -0.213606 23 8 0 -1.939077 -2.248043 -0.004842 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2219792 0.8474805 0.6477022 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3020576773 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.26D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Endo\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004573 -0.000944 0.000663 Ang= 0.54 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682784642 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0093 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 0.001517367 0.005310066 0.001028678 2 6 -0.002916841 -0.001939240 -0.002964246 3 6 -0.005509327 -0.006100506 -0.002232308 4 6 0.009886719 0.003624949 0.001435141 5 1 0.000128235 -0.000440250 0.000148500 6 1 0.000446425 0.000205443 -0.000280676 7 1 -0.001000694 -0.000032895 -0.000770540 8 1 0.000171270 -0.000309253 -0.000148293 9 6 0.000618999 -0.002790620 0.000469283 10 1 0.000259093 -0.000152731 0.000838800 11 1 -0.000363670 -0.000754699 -0.000073510 12 6 -0.001298361 0.002016087 0.001149330 13 1 0.000177478 0.000426159 -0.001145504 14 1 0.000035625 0.000857682 0.000410598 15 8 -0.000281496 0.000410868 -0.002237890 16 6 -0.002666911 0.007036484 0.000722103 17 6 0.002716249 -0.007242775 0.003728892 18 1 0.000452559 0.000594505 -0.000474852 19 1 0.000357593 0.000368361 -0.000568184 20 6 -0.002720060 -0.000557686 -0.000282406 21 8 0.001007808 -0.000980178 0.000313195 22 6 -0.000822686 -0.000743412 0.000722050 23 8 -0.000195373 0.001193640 0.000211838 ------------------------------------------------------------------- Cartesian Forces: Max 0.009886719 RMS 0.002438928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009872171 RMS 0.001188598 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 14 15 16 17 18 25 26 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 --- -0.03254 0.00080 0.00301 0.00725 0.01000 Eigenvalues --- 0.01228 0.01353 0.01903 0.02113 0.02168 Eigenvalues --- 0.02488 0.02749 0.03257 0.03313 0.03584 Eigenvalues --- 0.03705 0.03828 0.03939 0.04038 0.04191 Eigenvalues --- 0.04370 0.04463 0.04722 0.05090 0.05868 Eigenvalues --- 0.06656 0.06874 0.07292 0.07763 0.08345 Eigenvalues --- 0.09384 0.10046 0.10611 0.10914 0.11596 Eigenvalues --- 0.12241 0.15344 0.17472 0.19024 0.20526 Eigenvalues --- 0.21588 0.22291 0.23481 0.24444 0.25336 Eigenvalues --- 0.26968 0.28094 0.28282 0.28543 0.28869 Eigenvalues --- 0.28957 0.29061 0.29294 0.29333 0.29535 Eigenvalues --- 0.29581 0.29861 0.30115 0.31116 0.34690 Eigenvalues --- 0.37525 0.75235 0.76303 Eigenvectors required to have negative eigenvalues: R6 R10 D32 D5 D71 1 0.56098 0.54801 0.16794 -0.15826 -0.15512 D79 R2 D80 D2 D67 1 0.13459 0.12548 0.12517 -0.11691 0.11183 RFO step: Lambda0=1.353664389D-04 Lambda=-1.28786557D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02149747 RMS(Int)= 0.00029263 Iteration 2 RMS(Cart)= 0.00033105 RMS(Int)= 0.00007826 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64135 -0.00387 0.00000 -0.01814 -0.01808 2.62328 R2 2.65529 -0.00305 0.00000 -0.00234 -0.00225 2.65305 R3 2.05246 0.00022 0.00000 0.00110 0.00110 2.05356 R4 2.05424 0.00037 0.00000 0.00070 0.00070 2.05494 R5 2.85827 0.00070 0.00000 0.00574 0.00573 2.86400 R6 4.26524 -0.00201 0.00000 0.02384 0.02387 4.28910 R7 2.66029 -0.00987 0.00000 -0.04157 -0.04154 2.61875 R8 2.05444 0.00042 0.00000 0.00127 0.00127 2.05571 R9 2.86350 0.00081 0.00000 0.00136 0.00135 2.86485 R10 4.24531 -0.00153 0.00000 0.03695 0.03688 4.28220 R11 2.05341 -0.00028 0.00000 0.00051 0.00051 2.05392 R12 2.07001 -0.00016 0.00000 -0.00056 -0.00056 2.06945 R13 2.07504 -0.00021 0.00000 -0.00034 -0.00034 2.07470 R14 2.95037 -0.00233 0.00000 -0.00709 -0.00711 2.94325 R15 2.06848 0.00025 0.00000 0.00090 0.00090 2.06938 R16 2.07559 0.00007 0.00000 -0.00023 -0.00023 2.07537 R17 2.64866 0.00015 0.00000 -0.00386 -0.00389 2.64477 R18 2.64394 0.00107 0.00000 0.00354 0.00355 2.64749 R19 2.62558 0.00533 0.00000 0.01425 0.01420 2.63978 R20 2.04236 0.00063 0.00000 0.00143 0.00143 2.04379 R21 2.79123 0.00162 0.00000 0.00717 0.00715 2.79838 R22 2.04429 0.00009 0.00000 0.00003 0.00003 2.04432 R23 2.79410 0.00059 0.00000 0.00076 0.00079 2.79489 R24 2.27199 -0.00141 0.00000 -0.00109 -0.00109 2.27090 R25 2.27221 -0.00122 0.00000 -0.00152 -0.00152 2.27069 A1 2.06153 0.00040 0.00000 0.00507 0.00500 2.06653 A2 2.10351 -0.00060 0.00000 -0.00356 -0.00363 2.09988 A3 2.09261 0.00020 0.00000 -0.00553 -0.00553 2.08709 A4 2.07025 0.00119 0.00000 0.01014 0.01015 2.08040 A5 2.07974 -0.00177 0.00000 -0.00324 -0.00347 2.07627 A6 1.73828 -0.00081 0.00000 -0.00787 -0.00785 1.73043 A7 2.03524 0.00055 0.00000 0.00217 0.00219 2.03743 A8 1.71975 -0.00035 0.00000 -0.00193 -0.00195 1.71780 A9 1.66869 0.00122 0.00000 -0.00991 -0.00994 1.65875 A10 2.07558 0.00008 0.00000 -0.00149 -0.00162 2.07395 A11 2.10203 -0.00120 0.00000 -0.00806 -0.00810 2.09394 A12 1.74092 -0.00050 0.00000 -0.01718 -0.01713 1.72379 A13 2.01929 0.00102 0.00000 0.01441 0.01452 2.03382 A14 1.73275 -0.00061 0.00000 -0.00986 -0.01003 1.72273 A15 1.62636 0.00138 0.00000 0.01699 0.01691 1.64326 A16 2.05658 0.00274 0.00000 0.01444 0.01440 2.07097 A17 2.09861 -0.00104 0.00000 -0.01320 -0.01318 2.08543 A18 2.09834 -0.00161 0.00000 -0.00159 -0.00154 2.09680 A19 1.91856 0.00033 0.00000 0.00890 0.00896 1.92752 A20 1.88213 0.00011 0.00000 -0.00947 -0.00933 1.87280 A21 1.95987 0.00002 0.00000 0.00543 0.00510 1.96496 A22 1.84245 0.00007 0.00000 0.00084 0.00082 1.84327 A23 1.94277 0.00000 0.00000 -0.00186 -0.00180 1.94097 A24 1.91339 -0.00053 0.00000 -0.00452 -0.00445 1.90894 A25 1.96469 -0.00016 0.00000 0.00431 0.00397 1.96866 A26 1.93988 -0.00001 0.00000 -0.00622 -0.00607 1.93382 A27 1.85374 0.00052 0.00000 0.00805 0.00812 1.86186 A28 1.94596 0.00019 0.00000 -0.00404 -0.00398 1.94198 A29 1.91089 -0.00082 0.00000 -0.00563 -0.00553 1.90536 A30 1.84202 0.00031 0.00000 0.00407 0.00402 1.84603 A31 1.90784 0.00019 0.00000 0.00159 0.00134 1.90918 A32 1.87534 -0.00116 0.00000 -0.00926 -0.00934 1.86599 A33 1.55852 0.00065 0.00000 0.00149 0.00154 1.56006 A34 1.73163 0.00052 0.00000 -0.00263 -0.00260 1.72903 A35 2.20529 0.00046 0.00000 0.00601 0.00604 2.21133 A36 1.87699 -0.00066 0.00000 -0.00296 -0.00306 1.87393 A37 2.09053 0.00021 0.00000 0.00209 0.00209 2.09263 A38 1.86642 -0.00043 0.00000 0.00462 0.00460 1.87102 A39 1.56760 0.00034 0.00000 0.00191 0.00191 1.56950 A40 1.70226 0.00048 0.00000 -0.00574 -0.00570 1.69656 A41 2.21103 0.00055 0.00000 0.00038 0.00040 2.21143 A42 1.87997 -0.00112 0.00000 -0.00247 -0.00252 1.87744 A43 2.09438 0.00043 0.00000 0.00149 0.00152 2.09591 A44 1.87102 0.00064 0.00000 0.00565 0.00544 1.87647 A45 2.12600 -0.00030 0.00000 -0.00098 -0.00089 2.12511 A46 2.28598 -0.00033 0.00000 -0.00454 -0.00445 2.28153 A47 1.86932 0.00111 0.00000 0.00544 0.00531 1.87463 A48 2.12876 -0.00066 0.00000 -0.00392 -0.00387 2.12489 A49 2.28499 -0.00045 0.00000 -0.00139 -0.00134 2.28365 D1 -2.98413 0.00020 0.00000 0.01289 0.01278 -2.97134 D2 0.63369 0.00011 0.00000 -0.00836 -0.00852 0.62516 D3 -1.14648 -0.00032 0.00000 0.00907 0.00888 -1.13760 D4 -0.08360 0.00026 0.00000 -0.00654 -0.00657 -0.09017 D5 -2.74897 0.00017 0.00000 -0.02778 -0.02787 -2.77685 D6 1.75405 -0.00026 0.00000 -0.01035 -0.01047 1.74358 D7 0.04009 -0.00022 0.00000 -0.01989 -0.01997 0.02013 D8 2.92310 -0.00007 0.00000 -0.02149 -0.02149 2.90161 D9 -2.86199 -0.00017 0.00000 -0.00086 -0.00102 -2.86300 D10 0.02102 -0.00002 0.00000 -0.00246 -0.00254 0.01848 D11 -0.68830 0.00090 0.00000 0.04506 0.04497 -0.64333 D12 -2.88549 0.00078 0.00000 0.05203 0.05199 -2.83350 D13 1.40268 0.00013 0.00000 0.04583 0.04576 1.44844 D14 2.92017 0.00062 0.00000 0.02206 0.02200 2.94218 D15 0.72298 0.00050 0.00000 0.02903 0.02902 0.75200 D16 -1.27203 -0.00015 0.00000 0.02283 0.02279 -1.24924 D17 1.13168 0.00024 0.00000 0.02910 0.02908 1.16076 D18 -1.06552 0.00013 0.00000 0.03607 0.03611 -1.02941 D19 -3.06053 -0.00052 0.00000 0.02987 0.02988 -3.03066 D20 0.96142 -0.00162 0.00000 -0.01589 -0.01597 0.94545 D21 -3.07775 -0.00101 0.00000 -0.01364 -0.01368 -3.09144 D22 -0.97882 -0.00049 0.00000 -0.01226 -0.01227 -0.99110 D23 3.07504 -0.00069 0.00000 -0.00797 -0.00803 3.06701 D24 -0.96414 -0.00008 0.00000 -0.00572 -0.00574 -0.96988 D25 1.13479 0.00044 0.00000 -0.00434 -0.00433 1.13046 D26 -1.14823 0.00008 0.00000 -0.00830 -0.00831 -1.15653 D27 1.09578 0.00070 0.00000 -0.00605 -0.00602 1.08977 D28 -3.08847 0.00121 0.00000 -0.00468 -0.00461 -3.09308 D29 2.96160 0.00002 0.00000 -0.00064 -0.00058 2.96102 D30 0.07855 -0.00022 0.00000 0.00275 0.00273 0.08128 D31 -0.63277 0.00004 0.00000 0.01508 0.01513 -0.61764 D32 2.76737 -0.00020 0.00000 0.01847 0.01844 2.78581 D33 1.10509 0.00103 0.00000 0.02239 0.02245 1.12754 D34 -1.77796 0.00080 0.00000 0.02578 0.02576 -1.75220 D35 2.68832 -0.00005 0.00000 0.02543 0.02539 2.71371 D36 -1.59450 0.00027 0.00000 0.02589 0.02586 -1.56864 D37 0.51536 -0.00030 0.00000 0.01728 0.01722 0.53258 D38 -0.89215 -0.00024 0.00000 0.03696 0.03692 -0.85523 D39 1.10821 0.00007 0.00000 0.03741 0.03739 1.14560 D40 -3.06512 -0.00050 0.00000 0.02880 0.02875 -3.03637 D41 0.88612 -0.00007 0.00000 0.03674 0.03677 0.92289 D42 2.88648 0.00024 0.00000 0.03719 0.03725 2.92373 D43 -1.28685 -0.00033 0.00000 0.02858 0.02861 -1.25824 D44 -1.01271 0.00063 0.00000 -0.00829 -0.00813 -1.02083 D45 3.03406 0.00015 0.00000 -0.01318 -0.01305 3.02100 D46 0.93828 -0.00022 0.00000 -0.01536 -0.01525 0.92303 D47 -3.13654 0.00088 0.00000 0.00139 0.00134 -3.13519 D48 0.91023 0.00040 0.00000 -0.00350 -0.00358 0.90664 D49 -1.18555 0.00003 0.00000 -0.00568 -0.00578 -1.19132 D50 1.11006 -0.00037 0.00000 -0.01552 -0.01555 1.09451 D51 -1.12636 -0.00085 0.00000 -0.02041 -0.02048 -1.14684 D52 3.06105 -0.00122 0.00000 -0.02259 -0.02267 3.03838 D53 0.11847 -0.00010 0.00000 -0.04283 -0.04291 0.07556 D54 2.31237 -0.00010 0.00000 -0.05098 -0.05107 2.26130 D55 -1.93909 -0.00011 0.00000 -0.05185 -0.05186 -1.99095 D56 -2.04105 -0.00055 0.00000 -0.05714 -0.05715 -2.09821 D57 0.15285 -0.00054 0.00000 -0.06530 -0.06531 0.08754 D58 2.18457 -0.00055 0.00000 -0.06616 -0.06610 2.11847 D59 2.21023 -0.00031 0.00000 -0.05431 -0.05438 2.15585 D60 -1.87906 -0.00030 0.00000 -0.06246 -0.06253 -1.94159 D61 0.15267 -0.00031 0.00000 -0.06333 -0.06333 0.08934 D62 -0.18478 0.00081 0.00000 0.03718 0.03721 -0.14757 D63 2.97545 0.00042 0.00000 0.03063 0.03063 3.00607 D64 0.18343 -0.00064 0.00000 -0.02999 -0.03002 0.15342 D65 -2.97271 -0.00029 0.00000 -0.02197 -0.02202 -2.99473 D66 0.03374 0.00006 0.00000 0.00899 0.00900 0.04274 D67 -1.76163 -0.00030 0.00000 0.00240 0.00241 -1.75922 D68 1.84806 -0.00002 0.00000 0.00346 0.00347 1.85153 D69 1.82160 0.00020 0.00000 0.00627 0.00624 1.82784 D70 0.02624 -0.00016 0.00000 -0.00033 -0.00036 0.02588 D71 -2.64725 0.00012 0.00000 0.00074 0.00070 -2.64655 D72 -1.81609 0.00024 0.00000 0.01708 0.01705 -1.79904 D73 2.67173 -0.00012 0.00000 0.01049 0.01046 2.68219 D74 -0.00176 0.00016 0.00000 0.01155 0.01152 0.00975 D75 -1.83694 0.00065 0.00000 -0.01772 -0.01768 -1.85462 D76 1.28368 0.00109 0.00000 -0.01028 -0.01023 1.27345 D77 0.11274 -0.00060 0.00000 -0.02978 -0.02981 0.08294 D78 -3.04983 -0.00016 0.00000 -0.02234 -0.02235 -3.07218 D79 2.79686 -0.00046 0.00000 -0.01836 -0.01840 2.77847 D80 -0.36570 -0.00002 0.00000 -0.01091 -0.01094 -0.37665 D81 1.81919 -0.00020 0.00000 0.01310 0.01306 1.83225 D82 -1.30607 -0.00060 0.00000 0.00412 0.00410 -1.30197 D83 -0.10996 0.00036 0.00000 0.01098 0.01095 -0.09901 D84 3.04797 -0.00003 0.00000 0.00200 0.00199 3.04996 D85 -2.82052 0.00054 0.00000 0.01222 0.01219 -2.80833 D86 0.33741 0.00015 0.00000 0.00324 0.00323 0.34063 Item Value Threshold Converged? Maximum Force 0.009872 0.000450 NO RMS Force 0.001189 0.000300 NO Maximum Displacement 0.121117 0.001800 NO RMS Displacement 0.021463 0.001200 NO Predicted change in Energy=-6.189506D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.202745 -2.437502 0.096014 2 6 0 -0.846369 -2.609935 0.335916 3 6 0 -1.840136 -0.070079 0.242096 4 6 0 -2.713784 -1.130363 0.060617 5 1 0 -2.799202 -3.257458 -0.294911 6 1 0 -3.708112 -0.955404 -0.341907 7 1 0 -2.193826 0.940163 0.047943 8 1 0 -0.406373 -3.596228 0.208909 9 6 0 -0.672025 -0.206399 1.198772 10 1 0 0.130334 0.486326 0.923793 11 1 0 -1.019535 0.121417 2.187268 12 6 0 -0.145327 -1.668973 1.295113 13 1 0 0.940163 -1.710176 1.156594 14 1 0 -0.331938 -2.053561 2.306741 15 8 0 -1.778417 -1.709882 -3.055206 16 6 0 -0.567447 -0.350089 -1.611764 17 6 0 -0.021298 -1.633791 -1.539696 18 1 0 -0.062365 0.580522 -1.391395 19 1 0 0.982690 -1.892948 -1.231232 20 6 0 -1.642295 -0.383503 -2.629835 21 8 0 -2.335370 0.495349 -3.067294 22 6 0 -0.737486 -2.479312 -2.519283 23 8 0 -0.552331 -3.616836 -2.859277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388179 0.000000 3 C 2.399482 2.728963 0.000000 4 C 1.403932 2.398366 1.385784 0.000000 5 H 1.086697 2.151925 3.371581 2.158293 0.000000 6 H 2.157433 3.374388 2.148068 1.086888 2.475435 7 H 3.378019 3.808118 1.087834 2.134853 4.254885 8 H 2.140641 1.087429 3.806640 3.380330 2.468649 9 C 2.921814 2.559668 1.516013 2.513541 4.008108 10 H 3.831089 3.299451 2.158020 3.383454 4.907477 11 H 3.510185 3.304205 2.119847 2.993339 4.554692 12 C 2.502288 1.515562 2.556890 2.900182 3.477716 13 H 3.395837 2.162123 3.355040 3.858585 4.299279 14 H 2.921411 2.111479 3.235989 3.401552 3.782241 15 O 3.261851 3.630223 3.683064 3.304408 3.325090 16 C 3.154044 2.996358 2.266041 2.830627 3.894563 17 C 2.842571 2.269696 2.988001 3.172369 3.450005 18 H 3.987741 3.711776 2.500409 3.473541 4.839694 19 H 3.493582 2.513062 3.669045 3.989277 4.128109 20 C 3.458796 3.792912 2.895749 2.990723 3.879423 21 O 4.315752 4.841668 3.393675 3.545415 4.688796 22 C 2.998084 2.860258 3.826938 3.518708 3.131136 23 O 3.584472 3.362970 4.884305 4.402296 3.428346 6 7 8 9 10 6 H 0.000000 7 H 2.457280 0.000000 8 H 4.263665 4.878498 0.000000 9 C 3.486048 2.225958 3.541376 0.000000 10 H 4.291183 2.524837 4.179277 1.095108 0.000000 11 H 3.845091 2.574105 4.255674 1.097884 1.746918 12 C 3.985280 3.543921 2.227621 1.557503 2.204355 13 H 4.941827 4.251505 2.503689 2.205057 2.352582 14 H 4.429429 4.187025 2.605046 2.180657 2.928697 15 O 3.413935 4.101809 4.011889 4.645524 4.929411 16 C 3.441325 2.657910 3.725348 2.816149 2.759626 17 C 3.935417 3.723670 2.656513 3.155962 3.253715 18 H 4.092917 2.596953 4.486040 2.774868 2.325103 19 H 4.865543 4.444442 2.627672 3.389314 3.321383 20 C 3.135170 3.037561 4.461791 3.953609 4.065352 21 O 3.378881 3.150015 5.585297 4.632331 4.691328 22 C 3.985961 4.517122 2.966507 4.358251 4.626326 23 O 4.835217 5.649130 3.071724 5.302185 5.622596 11 12 13 14 15 11 H 0.000000 12 C 2.183043 0.000000 13 H 2.873576 1.095068 0.000000 14 H 2.284205 1.098236 1.748998 0.000000 15 O 5.604738 4.646928 5.012977 5.564252 0.000000 16 C 3.854782 3.219872 3.433152 4.279248 2.323577 17 C 4.238807 2.837739 2.863602 3.881724 2.321644 18 H 3.732798 3.504916 3.569959 4.548327 3.310445 19 H 4.444402 2.775789 2.395188 3.777737 3.314227 20 C 4.883365 4.393014 4.771394 5.373632 1.399554 21 O 5.429702 5.339586 5.782274 6.276220 2.274508 22 C 5.384697 3.944226 4.113167 4.861711 1.400991 23 O 6.297652 4.606384 4.689361 5.401865 2.275555 16 17 18 19 20 16 C 0.000000 17 C 1.396912 0.000000 18 H 1.081529 2.219653 0.000000 19 H 2.219942 1.081805 2.689953 0.000000 20 C 1.480839 2.319322 2.226938 3.335425 0.000000 21 O 2.441082 3.495958 2.825322 4.481585 1.201709 22 C 2.320796 1.478994 3.330240 2.227532 2.285458 23 O 3.496878 2.440442 4.473539 2.824643 3.419811 21 22 23 21 O 0.000000 22 C 3.420842 0.000000 23 O 4.486933 1.201598 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 0.919909 -0.654109 1.476031 2 6 0 1.289058 -1.357882 0.337842 3 6 0 1.335733 1.369437 0.255432 4 6 0 0.956723 0.748741 1.435044 5 1 0 0.387627 -1.153486 2.281145 6 1 0 0.466659 1.319912 2.219217 7 1 0 1.203724 2.445257 0.162872 8 1 0 1.115198 -2.430573 0.297734 9 6 0 2.396766 0.739183 -0.625070 10 1 0 2.280504 1.072054 -1.661864 11 1 0 3.368497 1.130389 -0.296363 12 6 0 2.406749 -0.815392 -0.530144 13 1 0 2.384719 -1.274184 -1.524226 14 1 0 3.349318 -1.142613 -0.071218 15 8 0 -2.079412 -0.004790 0.370532 16 6 0 -0.385854 0.698534 -1.056425 17 6 0 -0.380252 -0.698358 -1.051385 18 1 0 -0.021471 1.343511 -1.844419 19 1 0 0.009595 -1.346192 -1.825099 20 6 0 -1.513994 1.139140 -0.204339 21 8 0 -1.936730 2.239471 0.029475 22 6 0 -1.510436 -1.146311 -0.209100 23 8 0 -1.937706 -2.247427 0.011855 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2255781 0.8458937 0.6450309 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.1402968789 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.34D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Endo\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003216 0.000855 0.001247 Ang= 0.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683234234 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0092 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 -0.001985077 0.000319975 -0.001034114 2 6 0.001805221 -0.000401299 0.001279265 3 6 0.002574070 0.004100279 0.000860088 4 6 -0.003314959 -0.004162401 -0.001007138 5 1 -0.000028386 -0.000230021 0.000452627 6 1 0.000123160 0.000282019 -0.000008803 7 1 0.000248067 -0.000023419 0.000079168 8 1 -0.000076886 -0.000001296 -0.000072536 9 6 0.000013081 -0.000156837 -0.000599267 10 1 0.000013716 0.000206378 0.000075828 11 1 -0.000158011 -0.000107164 -0.000090571 12 6 0.000132836 -0.000181909 0.000049549 13 1 -0.000023177 0.000133514 -0.000353342 14 1 0.000312190 -0.000104131 -0.000068143 15 8 -0.000146314 -0.000151507 0.000282223 16 6 0.001102323 -0.002504691 -0.000535504 17 6 -0.000719906 0.002376312 0.000332104 18 1 0.000032730 0.000017853 0.000288501 19 1 0.000007730 0.000119965 -0.000193709 20 6 0.000050321 -0.000310057 0.000519305 21 8 0.000246826 0.000143113 -0.000208141 22 6 -0.000253489 0.000726222 -0.000082845 23 8 0.000043935 -0.000090897 0.000035454 ------------------------------------------------------------------- Cartesian Forces: Max 0.004162401 RMS 0.001078842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004655359 RMS 0.000494591 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 14 15 16 17 18 24 25 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 --- -0.03066 -0.00171 0.00249 0.00639 0.00953 Eigenvalues --- 0.01236 0.01409 0.01895 0.02096 0.02162 Eigenvalues --- 0.02490 0.02736 0.03250 0.03295 0.03572 Eigenvalues --- 0.03703 0.03816 0.03941 0.04035 0.04193 Eigenvalues --- 0.04376 0.04446 0.04706 0.05078 0.05854 Eigenvalues --- 0.06655 0.06867 0.07292 0.07759 0.08354 Eigenvalues --- 0.09339 0.10061 0.10615 0.11039 0.11610 Eigenvalues --- 0.12267 0.15344 0.17477 0.19108 0.20577 Eigenvalues --- 0.21630 0.22463 0.23538 0.24992 0.25378 Eigenvalues --- 0.27010 0.28200 0.28505 0.28548 0.28878 Eigenvalues --- 0.28988 0.29128 0.29300 0.29354 0.29581 Eigenvalues --- 0.29590 0.29878 0.30120 0.31788 0.34851 Eigenvalues --- 0.37705 0.75238 0.76304 Eigenvectors required to have negative eigenvalues: R10 R6 D32 D5 D71 1 0.56800 0.54953 0.16439 -0.16003 -0.15660 D79 R2 D80 D2 D31 1 0.13112 0.12483 0.11962 -0.11553 0.11546 RFO step: Lambda0=9.243685498D-07 Lambda=-2.04470766D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05665581 RMS(Int)= 0.00250776 Iteration 2 RMS(Cart)= 0.00290621 RMS(Int)= 0.00058732 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00058731 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62328 0.00228 0.00000 0.02638 0.02622 2.64949 R2 2.65305 -0.00028 0.00000 -0.00613 -0.00643 2.64661 R3 2.05356 0.00003 0.00000 0.00105 0.00105 2.05461 R4 2.05494 -0.00002 0.00000 -0.00045 -0.00045 2.05449 R5 2.86400 -0.00013 0.00000 -0.00441 -0.00433 2.85967 R6 4.28910 0.00024 0.00000 0.00339 0.00310 4.29220 R7 2.61875 0.00466 0.00000 0.05267 0.05254 2.67129 R8 2.05571 -0.00012 0.00000 -0.00348 -0.00348 2.05223 R9 2.86485 -0.00036 0.00000 -0.00961 -0.00950 2.85535 R10 4.28220 -0.00006 0.00000 0.01813 0.01847 4.30067 R11 2.05392 -0.00006 0.00000 -0.00160 -0.00160 2.05232 R12 2.06945 0.00012 0.00000 0.00134 0.00134 2.07080 R13 2.07470 -0.00006 0.00000 0.00072 0.00072 2.07543 R14 2.94325 0.00019 0.00000 0.00244 0.00265 2.94590 R15 2.06938 0.00001 0.00000 0.00009 0.00009 2.06947 R16 2.07537 -0.00008 0.00000 -0.00139 -0.00139 2.07398 R17 2.64477 -0.00030 0.00000 -0.00403 -0.00380 2.64097 R18 2.64749 -0.00039 0.00000 -0.00563 -0.00528 2.64221 R19 2.63978 -0.00220 0.00000 -0.02006 -0.02033 2.61946 R20 2.04379 0.00009 0.00000 0.00129 0.00129 2.04509 R21 2.79838 -0.00034 0.00000 -0.00126 -0.00146 2.79692 R22 2.04432 -0.00007 0.00000 -0.00097 -0.00097 2.04335 R23 2.79489 -0.00014 0.00000 0.00011 0.00009 2.79498 R24 2.27090 0.00004 0.00000 0.00072 0.00072 2.27162 R25 2.27069 0.00008 0.00000 0.00098 0.00098 2.27167 A1 2.06653 -0.00016 0.00000 0.00516 0.00439 2.07092 A2 2.09988 -0.00006 0.00000 -0.01716 -0.01676 2.08311 A3 2.08709 0.00023 0.00000 0.01033 0.01072 2.09780 A4 2.08040 -0.00042 0.00000 -0.00913 -0.00933 2.07107 A5 2.07627 0.00058 0.00000 0.02257 0.02152 2.09779 A6 1.73043 0.00022 0.00000 0.00534 0.00609 1.73652 A7 2.03743 -0.00005 0.00000 0.00078 0.00141 2.03884 A8 1.71780 0.00031 0.00000 0.00321 0.00350 1.72130 A9 1.65875 -0.00076 0.00000 -0.04081 -0.04144 1.61731 A10 2.07395 0.00004 0.00000 0.00909 0.00894 2.08290 A11 2.09394 0.00009 0.00000 -0.01792 -0.01855 2.07538 A12 1.72379 0.00010 0.00000 -0.00936 -0.00869 1.71510 A13 2.03382 -0.00004 0.00000 0.00990 0.01080 2.04462 A14 1.72273 0.00026 0.00000 -0.00953 -0.00945 1.71328 A15 1.64326 -0.00058 0.00000 0.01633 0.01534 1.65861 A16 2.07097 -0.00071 0.00000 -0.00615 -0.00698 2.06399 A17 2.08543 0.00063 0.00000 0.01666 0.01705 2.10248 A18 2.09680 0.00006 0.00000 -0.00487 -0.00466 2.09214 A19 1.92752 -0.00023 0.00000 0.00466 0.00545 1.93297 A20 1.87280 -0.00005 0.00000 -0.01827 -0.01702 1.85578 A21 1.96496 0.00029 0.00000 0.01804 0.01461 1.97957 A22 1.84327 0.00005 0.00000 0.00203 0.00152 1.84479 A23 1.94097 -0.00004 0.00000 0.00073 0.00162 1.94258 A24 1.90894 -0.00004 0.00000 -0.00923 -0.00820 1.90074 A25 1.96866 0.00010 0.00000 -0.00041 -0.00384 1.96482 A26 1.93382 0.00000 0.00000 -0.01453 -0.01328 1.92053 A27 1.86186 -0.00012 0.00000 0.02025 0.02101 1.88286 A28 1.94198 -0.00020 0.00000 -0.00704 -0.00650 1.93548 A29 1.90536 0.00020 0.00000 0.00275 0.00396 1.90932 A30 1.84603 0.00003 0.00000 0.00061 0.00020 1.84624 A31 1.90918 -0.00057 0.00000 -0.00339 -0.00371 1.90547 A32 1.86599 0.00026 0.00000 0.00562 0.00528 1.87127 A33 1.56006 -0.00005 0.00000 0.00634 0.00639 1.56645 A34 1.72903 -0.00032 0.00000 -0.03380 -0.03343 1.69560 A35 2.21133 -0.00023 0.00000 0.00228 0.00195 2.21329 A36 1.87393 0.00027 0.00000 0.00308 0.00302 1.87695 A37 2.09263 0.00000 0.00000 0.00359 0.00375 2.09638 A38 1.87102 0.00051 0.00000 0.00550 0.00492 1.87593 A39 1.56950 -0.00005 0.00000 0.00746 0.00766 1.57717 A40 1.69656 -0.00036 0.00000 0.01142 0.01180 1.70836 A41 2.21143 -0.00022 0.00000 -0.00779 -0.00812 2.20331 A42 1.87744 0.00007 0.00000 -0.00048 -0.00049 1.87695 A43 2.09591 0.00010 0.00000 -0.00302 -0.00298 2.09293 A44 1.87647 0.00007 0.00000 0.00381 0.00310 1.87957 A45 2.12511 0.00007 0.00000 0.00002 0.00038 2.12549 A46 2.28153 -0.00014 0.00000 -0.00385 -0.00350 2.27803 A47 1.87463 0.00013 0.00000 0.00464 0.00419 1.87882 A48 2.12489 0.00001 0.00000 -0.00052 -0.00033 2.12456 A49 2.28365 -0.00014 0.00000 -0.00419 -0.00400 2.27965 D1 -2.97134 0.00009 0.00000 0.02604 0.02555 -2.94579 D2 0.62516 -0.00016 0.00000 -0.00835 -0.00903 0.61613 D3 -1.13760 0.00045 0.00000 0.03028 0.03048 -1.10712 D4 -0.09017 0.00017 0.00000 0.02043 0.02025 -0.06992 D5 -2.77685 -0.00008 0.00000 -0.01396 -0.01433 -2.79117 D6 1.74358 0.00053 0.00000 0.02467 0.02518 1.76876 D7 0.02013 -0.00003 0.00000 -0.04984 -0.04975 -0.02963 D8 2.90161 -0.00009 0.00000 -0.02665 -0.02624 2.87537 D9 -2.86300 -0.00007 0.00000 -0.04007 -0.04020 -2.90321 D10 0.01848 -0.00013 0.00000 -0.01688 -0.01669 0.00179 D11 -0.64333 -0.00006 0.00000 0.11369 0.11343 -0.52990 D12 -2.83350 0.00013 0.00000 0.13478 0.13505 -2.69845 D13 1.44844 0.00016 0.00000 0.13013 0.13001 1.57846 D14 2.94218 -0.00020 0.00000 0.08287 0.08235 3.02453 D15 0.75200 -0.00001 0.00000 0.10396 0.10397 0.85598 D16 -1.24924 0.00002 0.00000 0.09931 0.09894 -1.15030 D17 1.16076 -0.00013 0.00000 0.10085 0.10006 1.26082 D18 -1.02941 0.00006 0.00000 0.12194 0.12168 -0.90773 D19 -3.03066 0.00009 0.00000 0.11730 0.11665 -2.91401 D20 0.94545 0.00043 0.00000 0.01965 0.01986 0.96531 D21 -3.09144 0.00030 0.00000 0.01557 0.01543 -3.07600 D22 -0.99110 0.00037 0.00000 0.01444 0.01455 -0.97655 D23 3.06701 0.00013 0.00000 0.01243 0.01274 3.07975 D24 -0.96988 -0.00001 0.00000 0.00835 0.00831 -0.96157 D25 1.13046 0.00007 0.00000 0.00721 0.00742 1.13789 D26 -1.15653 -0.00003 0.00000 0.00504 0.00623 -1.15030 D27 1.08977 -0.00017 0.00000 0.00097 0.00180 1.09157 D28 -3.09308 -0.00010 0.00000 -0.00017 0.00092 -3.09216 D29 2.96102 0.00007 0.00000 0.00778 0.00803 2.96905 D30 0.08128 0.00004 0.00000 -0.01885 -0.01867 0.06261 D31 -0.61764 0.00029 0.00000 0.01301 0.01373 -0.60390 D32 2.78581 0.00026 0.00000 -0.01363 -0.01296 2.77284 D33 1.12754 -0.00031 0.00000 0.02197 0.02185 1.14939 D34 -1.75220 -0.00034 0.00000 -0.00467 -0.00485 -1.75705 D35 2.71371 -0.00006 0.00000 0.11424 0.11387 2.82758 D36 -1.56864 -0.00015 0.00000 0.10893 0.10904 -1.45960 D37 0.53258 -0.00005 0.00000 0.09625 0.09625 0.62883 D38 -0.85523 0.00018 0.00000 0.11936 0.11921 -0.73602 D39 1.14560 0.00009 0.00000 0.11406 0.11438 1.25999 D40 -3.03637 0.00019 0.00000 0.10138 0.10159 -2.93477 D41 0.92289 0.00016 0.00000 0.11894 0.11870 1.04159 D42 2.92373 0.00007 0.00000 0.11363 0.11388 3.03760 D43 -1.25824 0.00017 0.00000 0.10095 0.10109 -1.15716 D44 -1.02083 -0.00009 0.00000 0.01984 0.01961 -1.00123 D45 3.02100 0.00011 0.00000 0.01372 0.01380 3.03481 D46 0.92303 0.00015 0.00000 0.01166 0.01146 0.93450 D47 -3.13519 -0.00023 0.00000 0.01546 0.01507 -3.12013 D48 0.90664 -0.00003 0.00000 0.00933 0.00926 0.91590 D49 -1.19132 0.00001 0.00000 0.00728 0.00692 -1.18440 D50 1.09451 -0.00011 0.00000 0.00342 0.00236 1.09687 D51 -1.14684 0.00009 0.00000 -0.00270 -0.00344 -1.15028 D52 3.03838 0.00013 0.00000 -0.00476 -0.00578 3.03260 D53 0.07556 -0.00016 0.00000 -0.14901 -0.14936 -0.07380 D54 2.26130 -0.00024 0.00000 -0.17423 -0.17483 2.08648 D55 -1.99095 -0.00020 0.00000 -0.17591 -0.17597 -2.16692 D56 -2.09821 -0.00005 0.00000 -0.16939 -0.16923 -2.26743 D57 0.08754 -0.00013 0.00000 -0.19462 -0.19469 -0.10715 D58 2.11847 -0.00009 0.00000 -0.19629 -0.19583 1.92263 D59 2.15585 -0.00007 0.00000 -0.16670 -0.16706 1.98879 D60 -1.94159 -0.00015 0.00000 -0.19192 -0.19253 -2.13412 D61 0.08934 -0.00011 0.00000 -0.19360 -0.19367 -0.10433 D62 -0.14757 -0.00015 0.00000 0.05331 0.05322 -0.09436 D63 3.00607 -0.00024 0.00000 0.05502 0.05490 3.06097 D64 0.15342 0.00018 0.00000 -0.03802 -0.03808 0.11534 D65 -2.99473 0.00015 0.00000 -0.04839 -0.04845 -3.04319 D66 0.04274 0.00006 0.00000 -0.02442 -0.02449 0.01825 D67 -1.75922 -0.00018 0.00000 -0.03519 -0.03482 -1.79404 D68 1.85153 -0.00011 0.00000 -0.00960 -0.00945 1.84208 D69 1.82784 0.00011 0.00000 -0.01023 -0.01060 1.81724 D70 0.02588 -0.00013 0.00000 -0.02100 -0.02092 0.00495 D71 -2.64655 -0.00007 0.00000 0.00459 0.00444 -2.64211 D72 -1.79904 0.00021 0.00000 0.00999 0.00966 -1.78937 D73 2.68219 -0.00003 0.00000 -0.00078 -0.00066 2.68152 D74 0.00975 0.00004 0.00000 0.02480 0.02470 0.03446 D75 -1.85462 -0.00013 0.00000 -0.04151 -0.04147 -1.89609 D76 1.27345 -0.00003 0.00000 -0.04338 -0.04331 1.23014 D77 0.08294 0.00010 0.00000 -0.04790 -0.04799 0.03494 D78 -3.07218 0.00020 0.00000 -0.04978 -0.04983 -3.12201 D79 2.77847 0.00012 0.00000 -0.02975 -0.02992 2.74854 D80 -0.37665 0.00022 0.00000 -0.03162 -0.03176 -0.40841 D81 1.83225 0.00025 0.00000 0.01672 0.01644 1.84868 D82 -1.30197 0.00028 0.00000 0.02835 0.02803 -1.27394 D83 -0.09901 -0.00018 0.00000 0.00650 0.00666 -0.09235 D84 3.04996 -0.00014 0.00000 0.01812 0.01825 3.06821 D85 -2.80833 -0.00001 0.00000 0.03166 0.03182 -2.77652 D86 0.34063 0.00002 0.00000 0.04328 0.04341 0.38405 Item Value Threshold Converged? Maximum Force 0.004655 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 0.317027 0.001800 NO RMS Displacement 0.056565 0.001200 NO Predicted change in Energy=-1.159477D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.228259 -2.432413 0.113063 2 6 0 -0.858399 -2.608955 0.354035 3 6 0 -1.839220 -0.051175 0.225634 4 6 0 -2.732608 -1.128638 0.027748 5 1 0 -2.818757 -3.271751 -0.246021 6 1 0 -3.715972 -0.945244 -0.395161 7 1 0 -2.168390 0.960208 0.006240 8 1 0 -0.432271 -3.602396 0.237960 9 6 0 -0.713317 -0.209154 1.220855 10 1 0 0.065390 0.542366 1.048663 11 1 0 -1.137793 0.023258 2.206754 12 6 0 -0.114124 -1.647889 1.255366 13 1 0 0.949078 -1.634588 0.993246 14 1 0 -0.164175 -2.039089 2.279558 15 8 0 -1.757789 -1.693911 -3.072235 16 6 0 -0.530422 -0.370126 -1.608666 17 6 0 -0.020715 -1.656782 -1.530272 18 1 0 -0.005168 0.549994 -1.388048 19 1 0 0.981756 -1.930089 -1.231026 20 6 0 -1.618694 -0.381775 -2.611725 21 8 0 -2.321154 0.507634 -3.012383 22 6 0 -0.747775 -2.485144 -2.516561 23 8 0 -0.594417 -3.633000 -2.839047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402052 0.000000 3 C 2.415433 2.742396 0.000000 4 C 1.400527 2.410491 1.413587 0.000000 5 H 1.087253 2.154616 3.399126 2.162246 0.000000 6 H 2.164083 3.390421 2.169549 1.086043 2.497974 7 H 3.394830 3.817848 1.085994 2.163812 4.289066 8 H 2.147098 1.087190 3.819794 3.384556 2.457413 9 C 2.909490 2.555675 1.510986 2.519225 3.995510 10 H 3.871108 3.356594 2.158056 3.415160 4.953988 11 H 3.406314 3.230972 2.102945 2.935706 4.438337 12 C 2.527824 1.513271 2.566281 2.938218 3.493727 13 H 3.392155 2.150571 3.297124 3.839660 4.290998 14 H 3.018086 2.124696 3.313032 3.535028 3.865852 15 O 3.303460 3.658624 3.685261 3.298439 3.406276 16 C 3.178054 2.995349 2.275816 2.846545 3.938617 17 C 2.859266 2.271334 2.994685 3.171865 3.476560 18 H 4.011261 3.706996 2.515774 3.501602 4.881213 19 H 3.516120 2.521794 3.689184 4.002916 4.148999 20 C 3.464269 3.786042 2.865054 2.960646 3.922840 21 O 4.291960 4.815137 3.321036 3.476935 4.710002 22 C 3.018201 2.875393 3.825583 3.500454 3.172234 23 O 3.581313 3.363647 4.875579 4.366028 3.435400 6 7 8 9 10 6 H 0.000000 7 H 2.487344 0.000000 8 H 4.271298 4.887244 0.000000 9 C 3.488448 2.227090 3.543890 0.000000 10 H 4.312344 2.500201 4.252524 1.095818 0.000000 11 H 3.788795 2.604279 4.185604 1.098268 1.748799 12 C 4.023836 3.547181 2.226303 1.558904 2.207300 13 H 4.915848 4.174416 2.520089 2.201641 2.350129 14 H 4.578852 4.263875 2.585329 2.184278 2.869097 15 O 3.400251 4.085333 4.044342 4.661121 5.030578 16 C 3.457034 2.657188 3.723872 2.839992 2.872113 17 C 3.930609 3.717797 2.661097 3.184968 3.390364 18 H 4.122090 2.606116 4.479806 2.807874 2.437744 19 H 4.872088 4.450625 2.637044 3.441890 3.485648 20 C 3.103100 2.992795 4.461020 3.941849 4.133838 21 O 3.302457 3.056181 5.570005 4.584673 4.710508 22 C 3.960028 4.500347 2.989177 4.376025 4.747407 23 O 4.789647 5.627664 3.081428 5.312218 5.743110 11 12 13 14 15 11 H 0.000000 12 C 2.178479 0.000000 13 H 2.928495 1.095117 0.000000 14 H 2.281778 1.097502 1.748585 0.000000 15 O 5.585767 4.629458 4.884545 5.594679 0.000000 16 C 3.883437 3.163647 3.249266 4.247100 2.323977 17 C 4.246853 2.787217 2.703541 3.831650 2.323027 18 H 3.805640 3.439506 3.369502 4.492212 3.308062 19 H 4.486244 2.731800 2.244053 3.694487 3.309221 20 C 4.859327 4.338337 4.599870 5.365348 1.397541 21 O 5.373486 5.266017 5.597195 6.256436 2.273272 22 C 5.362266 3.915346 3.990175 4.852041 1.398196 23 O 6.254885 4.575539 4.589389 5.378268 2.273296 16 17 18 19 20 16 C 0.000000 17 C 1.386156 0.000000 18 H 1.082213 2.211409 0.000000 19 H 2.205171 1.081292 2.673852 0.000000 20 C 1.480067 2.312730 2.229135 3.326552 0.000000 21 O 2.438771 3.489035 2.829142 4.474924 1.202092 22 C 2.311886 1.479042 3.322208 2.225301 2.278535 23 O 3.487732 2.438742 4.466548 2.823112 3.416326 21 22 23 21 O 0.000000 22 C 3.417321 0.000000 23 O 4.489601 1.202118 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 0.919940 -0.663124 1.495008 2 6 0 1.280908 -1.375337 0.342530 3 6 0 1.337637 1.364955 0.251328 4 6 0 0.928766 0.736645 1.449776 5 1 0 0.409874 -1.180909 2.303618 6 1 0 0.428974 1.315619 2.220805 7 1 0 1.199526 2.436167 0.138138 8 1 0 1.099575 -2.446905 0.313531 9 6 0 2.420703 0.717785 -0.580066 10 1 0 2.415495 1.114715 -1.601456 11 1 0 3.376838 1.035213 -0.142759 12 6 0 2.356463 -0.839793 -0.577451 13 1 0 2.209531 -1.226350 -1.591486 14 1 0 3.319750 -1.243747 -0.240686 15 8 0 -2.096588 0.031093 0.341116 16 6 0 -0.374605 0.675877 -1.080115 17 6 0 -0.387801 -0.709827 -1.047242 18 1 0 0.000852 1.302015 -1.878969 19 1 0 -0.018277 -1.371092 -1.818846 20 6 0 -1.480448 1.153048 -0.219872 21 8 0 -1.850164 2.269373 0.029435 22 6 0 -1.530705 -1.124885 -0.205183 23 8 0 -1.961660 -2.218816 0.045178 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199185 0.8517674 0.6495954 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.4256113970 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.39D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Endo\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.000680 0.000685 0.007550 Ang= 0.87 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682325870 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0093 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 0.008140737 -0.001387596 -0.000019975 2 6 -0.006595115 0.001930757 -0.002203746 3 6 -0.008970138 -0.015772734 -0.005221658 4 6 0.010544800 0.013848146 0.004175403 5 1 -0.000477762 0.000744550 0.000184157 6 1 -0.000087812 -0.000337867 -0.000196717 7 1 -0.001020382 0.000241445 0.000060686 8 1 0.000123633 -0.000110624 0.000245245 9 6 0.000000904 0.000971859 0.002348622 10 1 -0.000103349 -0.000532014 -0.000266654 11 1 0.000445777 0.000409772 0.000409281 12 6 0.000028361 0.000997877 -0.000688369 13 1 0.000179433 -0.000311243 0.001219386 14 1 -0.000462681 -0.000093256 0.000114025 15 8 -0.001078087 0.000058294 0.001814252 16 6 -0.003512432 0.005730230 0.001705286 17 6 0.002700088 -0.005843339 -0.001527410 18 1 -0.000580597 -0.000083235 0.000504210 19 1 -0.000076774 -0.000877820 0.000140486 20 6 -0.000491385 0.002530808 -0.001379797 21 8 0.000527224 0.000163220 -0.001175699 22 6 0.000317492 -0.002630717 0.000549410 23 8 0.000448065 0.000353487 -0.000790423 ------------------------------------------------------------------- Cartesian Forces: Max 0.015772734 RMS 0.003663855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016294995 RMS 0.001646808 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 18 19 24 26 27 28 30 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03032 -0.00508 0.00136 0.00632 0.00922 Eigenvalues --- 0.01240 0.01409 0.01858 0.02091 0.02148 Eigenvalues --- 0.02531 0.02740 0.03261 0.03277 0.03553 Eigenvalues --- 0.03692 0.03826 0.03935 0.04033 0.04200 Eigenvalues --- 0.04379 0.04396 0.04696 0.05074 0.05831 Eigenvalues --- 0.06676 0.06869 0.07288 0.07783 0.08399 Eigenvalues --- 0.09326 0.10068 0.10613 0.11373 0.11645 Eigenvalues --- 0.12255 0.15322 0.17603 0.19111 0.20700 Eigenvalues --- 0.21680 0.22682 0.23572 0.25297 0.25682 Eigenvalues --- 0.27060 0.28218 0.28541 0.28693 0.28881 Eigenvalues --- 0.29007 0.29228 0.29301 0.29376 0.29581 Eigenvalues --- 0.29732 0.29923 0.30134 0.33537 0.34899 Eigenvalues --- 0.37881 0.75241 0.76308 Eigenvectors required to have negative eigenvalues: R6 R10 D32 D5 D71 1 0.57279 0.54755 0.15771 -0.15703 -0.15695 D79 D80 R2 D2 D31 1 0.13292 0.12387 0.12338 -0.12170 0.11242 RFO step: Lambda0=1.160157083D-07 Lambda=-5.08010990D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08093523 RMS(Int)= 0.00311038 Iteration 2 RMS(Cart)= 0.00425901 RMS(Int)= 0.00093687 Iteration 3 RMS(Cart)= 0.00000933 RMS(Int)= 0.00093685 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00093685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64949 -0.00761 0.00000 0.00253 0.00239 2.65189 R2 2.64661 0.00118 0.00000 0.00144 0.00100 2.64761 R3 2.05461 -0.00037 0.00000 -0.00029 -0.00029 2.05432 R4 2.05449 0.00012 0.00000 -0.00013 -0.00013 2.05436 R5 2.85967 0.00033 0.00000 0.00789 0.00832 2.86799 R6 4.29220 -0.00088 0.00000 -0.11180 -0.11198 4.18022 R7 2.67129 -0.01629 0.00000 -0.00292 -0.00319 2.66810 R8 2.05223 0.00052 0.00000 0.00008 0.00008 2.05231 R9 2.85535 0.00154 0.00000 -0.00307 -0.00287 2.85248 R10 4.30067 -0.00104 0.00000 0.08905 0.08903 4.38970 R11 2.05232 0.00010 0.00000 0.00157 0.00157 2.05390 R12 2.07080 -0.00040 0.00000 -0.00099 -0.00099 2.06980 R13 2.07543 0.00029 0.00000 -0.00085 -0.00085 2.07458 R14 2.94590 -0.00065 0.00000 -0.00087 -0.00009 2.94581 R15 2.06947 -0.00012 0.00000 0.00214 0.00214 2.07161 R16 2.07398 0.00016 0.00000 0.00025 0.00025 2.07423 R17 2.64097 0.00094 0.00000 0.01692 0.01693 2.65790 R18 2.64221 0.00139 0.00000 -0.00891 -0.00849 2.63372 R19 2.61946 0.00589 0.00000 0.01518 0.01454 2.63399 R20 2.04509 -0.00025 0.00000 -0.00238 -0.00238 2.04271 R21 2.79692 0.00085 0.00000 -0.01049 -0.01086 2.78606 R22 2.04335 0.00019 0.00000 0.00124 0.00124 2.04458 R23 2.79498 0.00036 0.00000 0.00738 0.00759 2.80258 R24 2.27162 0.00020 0.00000 -0.00152 -0.00152 2.27010 R25 2.27167 -0.00007 0.00000 -0.00051 -0.00051 2.27117 A1 2.07092 0.00055 0.00000 -0.00750 -0.00756 2.06336 A2 2.08311 0.00053 0.00000 0.01527 0.01504 2.09815 A3 2.09780 -0.00095 0.00000 -0.01355 -0.01371 2.08409 A4 2.07107 0.00109 0.00000 0.01012 0.00900 2.08007 A5 2.09779 -0.00133 0.00000 -0.02063 -0.02076 2.07703 A6 1.73652 -0.00111 0.00000 0.00124 0.00112 1.73764 A7 2.03884 0.00005 0.00000 -0.01350 -0.01406 2.02478 A8 1.72130 -0.00080 0.00000 0.00254 0.00430 1.72560 A9 1.61731 0.00236 0.00000 0.05411 0.05290 1.67021 A10 2.08290 -0.00013 0.00000 -0.00804 -0.00871 2.07419 A11 2.07538 0.00008 0.00000 0.00244 0.00274 2.07812 A12 1.71510 -0.00009 0.00000 0.01842 0.01810 1.73320 A13 2.04462 -0.00032 0.00000 0.00725 0.00776 2.05238 A14 1.71328 -0.00069 0.00000 0.01416 0.01571 1.72899 A15 1.65861 0.00167 0.00000 -0.03696 -0.03837 1.62023 A16 2.06399 0.00200 0.00000 0.00672 0.00665 2.07064 A17 2.10248 -0.00134 0.00000 -0.01402 -0.01430 2.08818 A18 2.09214 -0.00062 0.00000 0.00297 0.00302 2.09516 A19 1.93297 0.00058 0.00000 -0.00031 -0.00030 1.93267 A20 1.85578 0.00013 0.00000 0.01460 0.01487 1.87065 A21 1.97957 -0.00076 0.00000 -0.01652 -0.01720 1.96237 A22 1.84479 -0.00017 0.00000 0.00448 0.00436 1.84915 A23 1.94258 0.00013 0.00000 -0.00390 -0.00433 1.93825 A24 1.90074 0.00012 0.00000 0.00422 0.00503 1.90577 A25 1.96482 -0.00088 0.00000 0.01702 0.01673 1.98155 A26 1.92053 0.00033 0.00000 0.00109 0.00115 1.92169 A27 1.88286 0.00034 0.00000 -0.01708 -0.01705 1.86582 A28 1.93548 0.00085 0.00000 0.00207 0.00132 1.93680 A29 1.90932 -0.00029 0.00000 -0.00543 -0.00451 1.90481 A30 1.84624 -0.00034 0.00000 0.00062 0.00056 1.84680 A31 1.90547 0.00207 0.00000 -0.00383 -0.00557 1.89990 A32 1.87127 -0.00069 0.00000 -0.01250 -0.01622 1.85505 A33 1.56645 0.00031 0.00000 0.00821 0.00962 1.57607 A34 1.69560 0.00071 0.00000 -0.02805 -0.02604 1.66956 A35 2.21329 0.00039 0.00000 0.00235 0.00250 2.21579 A36 1.87695 -0.00016 0.00000 -0.00105 -0.00174 1.87521 A37 2.09638 -0.00038 0.00000 0.01283 0.01300 2.10939 A38 1.87593 -0.00163 0.00000 0.01225 0.00839 1.88433 A39 1.57717 0.00012 0.00000 -0.05278 -0.05115 1.52601 A40 1.70836 0.00099 0.00000 0.04571 0.04747 1.75583 A41 2.20331 0.00088 0.00000 0.01002 0.01001 2.21332 A42 1.87695 -0.00027 0.00000 -0.00317 -0.00362 1.87333 A43 2.09293 -0.00034 0.00000 -0.00558 -0.00491 2.08801 A44 1.87957 -0.00091 0.00000 -0.00162 -0.00394 1.87563 A45 2.12549 0.00005 0.00000 -0.00566 -0.00458 2.12091 A46 2.27803 0.00086 0.00000 0.00753 0.00861 2.28664 A47 1.87882 -0.00074 0.00000 -0.00104 -0.00245 1.87637 A48 2.12456 0.00015 0.00000 0.00720 0.00779 2.13235 A49 2.27965 0.00059 0.00000 -0.00577 -0.00519 2.27446 D1 -2.94579 -0.00029 0.00000 -0.04754 -0.04717 -2.99296 D2 0.61613 0.00019 0.00000 0.01909 0.01912 0.63526 D3 -1.10712 -0.00157 0.00000 -0.04049 -0.03841 -1.14553 D4 -0.06992 0.00014 0.00000 -0.07363 -0.07416 -0.14407 D5 -2.79117 0.00062 0.00000 -0.00701 -0.00786 -2.79903 D6 1.76876 -0.00114 0.00000 -0.06659 -0.06539 1.70336 D7 -0.02963 0.00023 0.00000 0.00085 0.00048 -0.02915 D8 2.87537 0.00036 0.00000 -0.01922 -0.02000 2.85536 D9 -2.90321 -0.00044 0.00000 0.02266 0.02275 -2.88046 D10 0.00179 -0.00031 0.00000 0.00259 0.00226 0.00405 D11 -0.52990 0.00064 0.00000 -0.03865 -0.03883 -0.56873 D12 -2.69845 -0.00008 0.00000 -0.05450 -0.05381 -2.75226 D13 1.57846 -0.00004 0.00000 -0.04638 -0.04575 1.53270 D14 3.02453 0.00086 0.00000 0.02122 0.01995 3.04448 D15 0.85598 0.00014 0.00000 0.00537 0.00497 0.86095 D16 -1.15030 0.00018 0.00000 0.01350 0.01303 -1.13727 D17 1.26082 0.00053 0.00000 -0.00804 -0.01007 1.25075 D18 -0.90773 -0.00019 0.00000 -0.02389 -0.02505 -0.93278 D19 -2.91401 -0.00015 0.00000 -0.01576 -0.01699 -2.93100 D20 0.96531 -0.00108 0.00000 0.12603 0.12673 1.09205 D21 -3.07600 -0.00050 0.00000 0.11852 0.11936 -2.95665 D22 -0.97655 -0.00073 0.00000 0.10824 0.10873 -0.86782 D23 3.07975 -0.00047 0.00000 0.13775 0.13778 -3.06566 D24 -0.96157 0.00011 0.00000 0.13023 0.13040 -0.83117 D25 1.13789 -0.00012 0.00000 0.11995 0.11977 1.25765 D26 -1.15030 -0.00007 0.00000 0.13489 0.13526 -1.01504 D27 1.09157 0.00052 0.00000 0.12737 0.12788 1.21945 D28 -3.09216 0.00028 0.00000 0.11710 0.11725 -2.97491 D29 2.96905 0.00010 0.00000 -0.02317 -0.02392 2.94512 D30 0.06261 0.00007 0.00000 -0.00084 -0.00094 0.06166 D31 -0.60390 -0.00090 0.00000 -0.01718 -0.01745 -0.62135 D32 2.77284 -0.00093 0.00000 0.00514 0.00554 2.77838 D33 1.14939 0.00101 0.00000 -0.04895 -0.05103 1.09836 D34 -1.75705 0.00098 0.00000 -0.02663 -0.02805 -1.78509 D35 2.82758 0.00040 0.00000 -0.02425 -0.02457 2.80301 D36 -1.45960 0.00057 0.00000 -0.01111 -0.01130 -1.47090 D37 0.62883 0.00036 0.00000 -0.00583 -0.00541 0.62342 D38 -0.73602 -0.00053 0.00000 -0.02210 -0.02218 -0.75820 D39 1.25999 -0.00037 0.00000 -0.00897 -0.00891 1.25107 D40 -2.93477 -0.00058 0.00000 -0.00369 -0.00302 -2.93779 D41 1.04159 -0.00048 0.00000 -0.02456 -0.02373 1.01786 D42 3.03760 -0.00031 0.00000 -0.01143 -0.01047 3.02713 D43 -1.15716 -0.00052 0.00000 -0.00614 -0.00457 -1.16173 D44 -1.00123 0.00026 0.00000 0.13245 0.13207 -0.86916 D45 3.03481 -0.00011 0.00000 0.12973 0.12960 -3.11878 D46 0.93450 0.00018 0.00000 0.11751 0.11698 1.05148 D47 -3.12013 0.00060 0.00000 0.13245 0.13197 -2.98815 D48 0.91590 0.00023 0.00000 0.12972 0.12951 1.04541 D49 -1.18440 0.00052 0.00000 0.11751 0.11689 -1.06752 D50 1.09687 0.00069 0.00000 0.13028 0.12954 1.22642 D51 -1.15028 0.00033 0.00000 0.12756 0.12708 -1.02320 D52 3.03260 0.00061 0.00000 0.11534 0.11446 -3.13613 D53 -0.07380 0.00030 0.00000 0.03052 0.03046 -0.04334 D54 2.08648 0.00073 0.00000 0.04607 0.04559 2.13207 D55 -2.16692 0.00064 0.00000 0.04477 0.04433 -2.12259 D56 -2.26743 0.00001 0.00000 0.04718 0.04757 -2.21986 D57 -0.10715 0.00044 0.00000 0.06273 0.06270 -0.04445 D58 1.92263 0.00035 0.00000 0.06143 0.06144 1.98407 D59 1.98879 0.00007 0.00000 0.04142 0.04173 2.03052 D60 -2.13412 0.00050 0.00000 0.05697 0.05686 -2.07726 D61 -0.10433 0.00041 0.00000 0.05567 0.05560 -0.04873 D62 -0.09436 -0.00056 0.00000 -0.11319 -0.11248 -0.20684 D63 3.06097 -0.00035 0.00000 -0.13062 -0.12957 2.93140 D64 0.11534 0.00015 0.00000 0.08838 0.08724 0.20258 D65 -3.04319 0.00035 0.00000 0.10969 0.10842 -2.93477 D66 0.01825 -0.00060 0.00000 -0.13261 -0.13249 -0.11425 D67 -1.79404 0.00015 0.00000 -0.07720 -0.07595 -1.86998 D68 1.84208 -0.00027 0.00000 -0.07748 -0.07685 1.76523 D69 1.81724 -0.00058 0.00000 -0.13093 -0.13202 1.68522 D70 0.00495 0.00017 0.00000 -0.07552 -0.07547 -0.07052 D71 -2.64211 -0.00025 0.00000 -0.07581 -0.07638 -2.71849 D72 -1.78937 -0.00106 0.00000 -0.09576 -0.09648 -1.88586 D73 2.68152 -0.00031 0.00000 -0.04035 -0.03993 2.64159 D74 0.03446 -0.00072 0.00000 -0.04063 -0.04084 -0.00638 D75 -1.89609 0.00127 0.00000 0.11928 0.12163 -1.77446 D76 1.23014 0.00102 0.00000 0.13862 0.14078 1.37092 D77 0.03494 0.00075 0.00000 0.09472 0.09403 0.12897 D78 -3.12201 0.00050 0.00000 0.11406 0.11317 -3.00883 D79 2.74854 0.00055 0.00000 0.12411 0.12397 2.87251 D80 -0.40841 0.00030 0.00000 0.14345 0.14311 -0.26529 D81 1.84868 -0.00094 0.00000 0.00281 0.00011 1.84880 D82 -1.27394 -0.00115 0.00000 -0.02124 -0.02357 -1.29751 D83 -0.09235 0.00052 0.00000 -0.02755 -0.02715 -0.11951 D84 3.06821 0.00030 0.00000 -0.05161 -0.05084 3.01737 D85 -2.77652 -0.00028 0.00000 -0.03300 -0.03297 -2.80949 D86 0.38405 -0.00049 0.00000 -0.05706 -0.05665 0.32739 Item Value Threshold Converged? Maximum Force 0.016295 0.000450 NO RMS Force 0.001647 0.000300 NO Maximum Displacement 0.404601 0.001800 NO RMS Displacement 0.080834 0.001200 NO Predicted change in Energy=-2.392126D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.178719 -2.482239 0.131193 2 6 0 -0.796700 -2.595774 0.346682 3 6 0 -1.885985 -0.082704 0.226800 4 6 0 -2.733568 -1.198202 0.051530 5 1 0 -2.746759 -3.332991 -0.236697 6 1 0 -3.725495 -1.066587 -0.372804 7 1 0 -2.264770 0.906125 -0.014474 8 1 0 -0.327260 -3.573495 0.272420 9 6 0 -0.748873 -0.173813 1.215322 10 1 0 0.006592 0.591934 1.008994 11 1 0 -1.159350 0.066294 2.204799 12 6 0 -0.109151 -1.594750 1.256934 13 1 0 0.961742 -1.549779 1.026864 14 1 0 -0.179322 -1.991218 2.278058 15 8 0 -1.841461 -1.614948 -3.023757 16 6 0 -0.478750 -0.390221 -1.595594 17 6 0 -0.056738 -1.717647 -1.543986 18 1 0 0.089901 0.483996 -1.311268 19 1 0 0.926594 -2.075083 -1.268474 20 6 0 -1.540140 -0.303271 -2.615158 21 8 0 -2.107048 0.646417 -3.083981 22 6 0 -0.862797 -2.476252 -2.531030 23 8 0 -0.765135 -3.614452 -2.904398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403318 0.000000 3 C 2.419215 2.741611 0.000000 4 C 1.401055 2.406612 1.411897 0.000000 5 H 1.087102 2.164844 3.394131 2.154198 0.000000 6 H 2.156525 3.381406 2.170563 1.086876 2.472455 7 H 3.392585 3.814310 1.086036 2.156924 4.272212 8 H 2.153761 1.087119 3.823261 3.388381 2.484154 9 C 2.923803 2.573464 1.509470 2.518492 4.010026 10 H 3.872552 3.353419 2.156110 3.410250 4.953556 11 H 3.440055 3.266607 2.112505 2.951895 4.476149 12 C 2.517546 1.517673 2.550411 2.915101 3.494193 13 H 3.396204 2.156124 3.301811 3.837994 4.304580 14 H 2.974512 2.115859 3.280668 3.480011 3.836155 15 O 3.289323 3.662431 3.593866 3.229074 3.396901 16 C 3.201285 2.956009 2.322929 2.906898 3.956053 17 C 2.809560 2.212075 3.025701 3.159258 3.399199 18 H 4.003234 3.608302 2.567280 3.557947 4.875523 19 H 3.430425 2.418593 3.757129 3.988498 4.017514 20 C 3.563443 3.818477 2.871408 3.055552 4.036361 21 O 4.486755 4.898802 3.397317 3.691419 4.934769 22 C 2.969701 2.880952 3.792310 3.435522 3.089868 23 O 3.534818 3.407084 4.851180 4.295404 3.335069 6 7 8 9 10 6 H 0.000000 7 H 2.480667 0.000000 8 H 4.271873 4.889095 0.000000 9 C 3.489909 2.230831 3.553119 0.000000 10 H 4.311441 2.511033 4.243205 1.095293 0.000000 11 H 3.809535 2.617717 4.204109 1.097820 1.750905 12 C 4.001617 3.538014 2.220871 1.558857 2.203737 13 H 4.915560 4.186434 2.515181 2.203406 2.345115 14 H 4.522981 4.242569 2.558920 2.180999 2.884053 15 O 3.298156 3.948516 4.122316 4.608732 4.954665 16 C 3.534690 2.714833 3.694002 2.832145 2.825608 17 C 3.905806 3.754862 2.610877 3.236704 3.443237 18 H 4.224010 2.721092 4.375536 2.742245 2.324264 19 H 4.843678 4.543668 2.488321 3.548416 3.625774 20 C 3.222821 2.958257 4.528084 3.913495 4.040823 21 O 3.592246 3.084509 5.678092 4.582731 4.606830 22 C 3.852289 4.442865 3.057789 4.398790 4.764595 23 O 4.654494 5.571012 3.207114 5.367527 5.796885 11 12 13 14 15 11 H 0.000000 12 C 2.181842 0.000000 13 H 2.915177 1.096251 0.000000 14 H 2.280170 1.097636 1.749966 0.000000 15 O 5.534406 4.617967 4.926431 5.568979 0.000000 16 C 3.887751 3.118398 3.208874 4.202145 2.323056 17 C 4.295531 2.804104 2.770334 3.833783 2.320669 18 H 3.754708 3.310055 3.219193 4.368343 3.326912 19 H 4.582607 2.771493 2.354942 3.715908 3.309815 20 C 4.849079 4.325360 4.591026 5.352061 1.406501 21 O 5.404246 5.278064 5.580304 6.278910 2.277704 22 C 5.383360 3.961527 4.104376 4.881571 1.393703 23 O 6.309294 4.671851 4.764430 5.462226 2.273926 16 17 18 19 20 16 C 0.000000 17 C 1.393850 0.000000 18 H 1.080953 2.218759 0.000000 19 H 2.218278 1.081947 2.692725 0.000000 20 C 1.474321 2.312650 2.230909 3.322296 0.000000 21 O 2.437472 3.487715 2.827628 4.461571 1.201286 22 C 2.318201 1.483060 3.340437 2.226411 2.277656 23 O 3.491511 2.439347 4.479556 2.812090 3.412947 21 22 23 21 O 0.000000 22 C 3.406607 0.000000 23 O 4.470792 1.201849 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 0.969790 -0.846360 1.400778 2 6 0 1.323357 -1.387560 0.155229 3 6 0 1.301671 1.340959 0.421956 4 6 0 0.940662 0.548132 1.533059 5 1 0 0.470991 -1.463590 2.143756 6 1 0 0.424103 0.997368 2.377247 7 1 0 1.106297 2.408776 0.454685 8 1 0 1.217001 -2.457178 -0.007354 9 6 0 2.396218 0.858347 -0.498670 10 1 0 2.339353 1.365389 -1.467867 11 1 0 3.352252 1.164018 -0.053952 12 6 0 2.385142 -0.690420 -0.675396 13 1 0 2.277256 -0.964038 -1.731456 14 1 0 3.354919 -1.095657 -0.358976 15 8 0 -2.044072 0.028770 0.415676 16 6 0 -0.376975 0.706856 -1.053192 17 6 0 -0.393753 -0.686890 -1.050537 18 1 0 0.041137 1.350282 -1.814537 19 1 0 -0.044855 -1.340962 -1.838616 20 6 0 -1.494413 1.163863 -0.206965 21 8 0 -1.938903 2.263092 -0.014066 22 6 0 -1.523690 -1.113541 -0.189911 23 8 0 -1.980338 -2.207452 0.008260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2219309 0.8434541 0.6462053 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.5212208339 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.33D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Endo\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999485 -0.031075 -0.002442 -0.007652 Ang= -3.68 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682258192 A.U. after 13 cycles NFock= 13 Conv=0.95D-08 -V/T= 2.0093 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 0.006418090 0.000667228 -0.001369735 2 6 -0.007496424 0.002768876 0.000093623 3 6 -0.009795899 -0.014775985 -0.003507457 4 6 0.009841469 0.013252679 0.000455768 5 1 0.000310535 -0.000483610 0.001447293 6 1 0.000149914 0.000459370 0.000438712 7 1 -0.000005835 0.000782297 0.000126079 8 1 -0.000543314 -0.000407192 -0.000738131 9 6 0.000701878 -0.001024163 -0.000098818 10 1 -0.000335274 0.000002374 0.000431871 11 1 0.000087117 0.000343455 0.000296660 12 6 0.001386453 -0.000945738 0.000150059 13 1 -0.000251872 -0.000135922 0.000445815 14 1 0.000382922 -0.000047789 -0.000014563 15 8 0.001379030 0.001030339 -0.000990557 16 6 -0.003242020 -0.000500715 0.001019462 17 6 0.001317190 -0.002578644 0.003656507 18 1 0.000017105 0.000314135 -0.000979491 19 1 0.000945557 0.001145484 -0.001659542 20 6 -0.000649120 0.000999133 -0.000007624 21 8 -0.001076141 0.000350252 0.000339678 22 6 0.001396289 -0.000579429 -0.000387675 23 8 -0.000937650 -0.000636435 0.000852067 ------------------------------------------------------------------- Cartesian Forces: Max 0.014775985 RMS 0.003334645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015848887 RMS 0.001497267 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 23 24 27 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 --- -0.03038 0.00101 0.00291 0.00766 0.01075 Eigenvalues --- 0.01248 0.01406 0.01859 0.02111 0.02150 Eigenvalues --- 0.02574 0.02733 0.03266 0.03281 0.03557 Eigenvalues --- 0.03689 0.03823 0.03937 0.04026 0.04201 Eigenvalues --- 0.04373 0.04384 0.04709 0.05071 0.05814 Eigenvalues --- 0.06680 0.06869 0.07299 0.07783 0.08348 Eigenvalues --- 0.09343 0.10068 0.10616 0.11345 0.11646 Eigenvalues --- 0.12261 0.15303 0.17591 0.19135 0.20642 Eigenvalues --- 0.21613 0.22785 0.23586 0.25238 0.25856 Eigenvalues --- 0.27066 0.28229 0.28541 0.28749 0.28882 Eigenvalues --- 0.29016 0.29248 0.29300 0.29388 0.29582 Eigenvalues --- 0.29791 0.29963 0.30277 0.34477 0.35220 Eigenvalues --- 0.37827 0.75234 0.76311 Eigenvectors required to have negative eigenvalues: R6 R10 D32 D71 D5 1 -0.57794 -0.54272 -0.15773 0.15615 0.15463 D79 R2 D80 D2 D11 1 -0.13267 -0.12340 -0.12291 0.12144 -0.11539 RFO step: Lambda0=4.009270537D-06 Lambda=-2.04022474D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03594777 RMS(Int)= 0.00059507 Iteration 2 RMS(Cart)= 0.00082024 RMS(Int)= 0.00017857 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00017857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65189 -0.00671 0.00000 -0.02396 -0.02402 2.62786 R2 2.64761 0.00107 0.00000 0.00652 0.00636 2.65397 R3 2.05432 -0.00027 0.00000 -0.00039 -0.00039 2.05394 R4 2.05436 0.00018 0.00000 0.00118 0.00118 2.05554 R5 2.86799 -0.00096 0.00000 -0.00426 -0.00414 2.86385 R6 4.18022 -0.00089 0.00000 0.06176 0.06168 4.24189 R7 2.66810 -0.01585 0.00000 -0.04768 -0.04777 2.62032 R8 2.05231 0.00069 0.00000 0.00292 0.00292 2.05523 R9 2.85248 0.00132 0.00000 0.01067 0.01071 2.86320 R10 4.38970 -0.00183 0.00000 -0.04964 -0.04958 4.34012 R11 2.05390 -0.00025 0.00000 -0.00034 -0.00034 2.05355 R12 2.06980 -0.00031 0.00000 -0.00080 -0.00080 2.06901 R13 2.07458 0.00031 0.00000 0.00083 0.00083 2.07541 R14 2.94581 -0.00090 0.00000 -0.00281 -0.00261 2.94320 R15 2.07161 -0.00035 0.00000 -0.00200 -0.00200 2.06962 R16 2.07423 -0.00002 0.00000 0.00025 0.00025 2.07448 R17 2.65790 -0.00022 0.00000 -0.00851 -0.00854 2.64936 R18 2.63372 0.00081 0.00000 0.00731 0.00732 2.64104 R19 2.63399 0.00109 0.00000 -0.00210 -0.00215 2.63185 R20 2.04271 0.00001 0.00000 0.00079 0.00079 2.04350 R21 2.78606 0.00037 0.00000 0.00511 0.00508 2.79114 R22 2.04458 0.00006 0.00000 -0.00019 -0.00019 2.04439 R23 2.80258 -0.00003 0.00000 -0.00247 -0.00244 2.80014 R24 2.27010 0.00065 0.00000 0.00100 0.00100 2.27111 R25 2.27117 0.00026 0.00000 -0.00007 -0.00007 2.27110 A1 2.06336 0.00030 0.00000 0.00285 0.00279 2.06616 A2 2.09815 -0.00069 0.00000 -0.00485 -0.00498 2.09316 A3 2.08409 0.00057 0.00000 0.00829 0.00818 2.09227 A4 2.08007 0.00053 0.00000 -0.00508 -0.00538 2.07469 A5 2.07703 -0.00001 0.00000 0.01229 0.01230 2.08933 A6 1.73764 -0.00125 0.00000 -0.00671 -0.00666 1.73099 A7 2.02478 -0.00048 0.00000 0.00481 0.00475 2.02953 A8 1.72560 -0.00050 0.00000 -0.00627 -0.00598 1.71963 A9 1.67021 0.00170 0.00000 -0.01221 -0.01251 1.65769 A10 2.07419 -0.00012 0.00000 0.00623 0.00609 2.08027 A11 2.07812 0.00049 0.00000 0.00763 0.00764 2.08576 A12 1.73320 -0.00013 0.00000 -0.00540 -0.00554 1.72766 A13 2.05238 -0.00044 0.00000 -0.01498 -0.01482 2.03756 A14 1.72899 -0.00043 0.00000 -0.00845 -0.00814 1.72085 A15 1.62023 0.00074 0.00000 0.01635 0.01614 1.63637 A16 2.07064 0.00140 0.00000 -0.00161 -0.00160 2.06903 A17 2.08818 -0.00011 0.00000 0.00266 0.00260 2.09077 A18 2.09516 -0.00114 0.00000 0.00040 0.00041 2.09557 A19 1.93267 0.00014 0.00000 -0.00155 -0.00155 1.93112 A20 1.87065 -0.00014 0.00000 -0.00407 -0.00399 1.86666 A21 1.96237 0.00007 0.00000 0.00436 0.00419 1.96657 A22 1.84915 -0.00020 0.00000 -0.00387 -0.00390 1.84525 A23 1.93825 0.00018 0.00000 0.00360 0.00361 1.94187 A24 1.90577 -0.00009 0.00000 0.00077 0.00086 1.90663 A25 1.98155 -0.00195 0.00000 -0.01358 -0.01362 1.96792 A26 1.92169 0.00055 0.00000 0.00557 0.00563 1.92732 A27 1.86582 0.00074 0.00000 0.00392 0.00389 1.86970 A28 1.93680 0.00111 0.00000 0.00417 0.00406 1.94086 A29 1.90481 0.00013 0.00000 0.00312 0.00328 1.90809 A30 1.84680 -0.00050 0.00000 -0.00247 -0.00250 1.84430 A31 1.89990 0.00108 0.00000 0.00660 0.00628 1.90618 A32 1.85505 -0.00033 0.00000 0.01148 0.01085 1.86590 A33 1.57607 0.00063 0.00000 -0.00742 -0.00708 1.56899 A34 1.66956 -0.00064 0.00000 0.01361 0.01375 1.68331 A35 2.21579 -0.00011 0.00000 -0.00113 -0.00126 2.21453 A36 1.87521 0.00081 0.00000 0.00464 0.00463 1.87985 A37 2.10939 -0.00064 0.00000 -0.01079 -0.01078 2.09860 A38 1.88433 -0.00116 0.00000 -0.01231 -0.01312 1.87120 A39 1.52601 0.00107 0.00000 0.03590 0.03620 1.56221 A40 1.75583 0.00028 0.00000 -0.02642 -0.02614 1.72969 A41 2.21332 0.00052 0.00000 -0.00435 -0.00438 2.20894 A42 1.87333 -0.00045 0.00000 -0.00069 -0.00087 1.87246 A43 2.08801 -0.00018 0.00000 0.00429 0.00452 2.09254 A44 1.87563 -0.00096 0.00000 -0.00128 -0.00160 1.87403 A45 2.12091 0.00028 0.00000 0.00289 0.00303 2.12394 A46 2.28664 0.00068 0.00000 -0.00158 -0.00144 2.28521 A47 1.87637 -0.00030 0.00000 0.00093 0.00070 1.87706 A48 2.13235 0.00001 0.00000 -0.00524 -0.00518 2.12717 A49 2.27446 0.00029 0.00000 0.00437 0.00444 2.27891 D1 -2.99296 0.00022 0.00000 0.01821 0.01829 -2.97467 D2 0.63526 0.00026 0.00000 -0.01006 -0.01004 0.62522 D3 -1.14553 -0.00099 0.00000 0.00482 0.00531 -1.14022 D4 -0.14407 0.00100 0.00000 0.04352 0.04339 -0.10068 D5 -2.79903 0.00105 0.00000 0.01525 0.01505 -2.78398 D6 1.70336 -0.00020 0.00000 0.03013 0.03040 1.73377 D7 -0.02915 0.00000 0.00000 0.00957 0.00956 -0.01959 D8 2.85536 0.00050 0.00000 0.01590 0.01576 2.87112 D9 -2.88046 -0.00056 0.00000 -0.01328 -0.01326 -2.89372 D10 0.00405 -0.00006 0.00000 -0.00695 -0.00706 -0.00301 D11 -0.56873 0.00092 0.00000 0.00625 0.00620 -0.56253 D12 -2.75226 0.00049 0.00000 0.00657 0.00668 -2.74558 D13 1.53270 0.00041 0.00000 0.00457 0.00466 1.53736 D14 3.04448 0.00070 0.00000 -0.01835 -0.01859 3.02589 D15 0.86095 0.00026 0.00000 -0.01804 -0.01811 0.84283 D16 -1.13727 0.00018 0.00000 -0.02004 -0.02013 -1.15741 D17 1.25075 0.00048 0.00000 -0.00589 -0.00624 1.24451 D18 -0.93278 0.00004 0.00000 -0.00557 -0.00576 -0.93854 D19 -2.93100 -0.00004 0.00000 -0.00757 -0.00778 -2.93878 D20 1.09205 -0.00130 0.00000 -0.05660 -0.05629 1.03576 D21 -2.95665 -0.00056 0.00000 -0.05016 -0.04997 -3.00662 D22 -0.86782 -0.00052 0.00000 -0.04042 -0.04047 -0.90830 D23 -3.06566 -0.00125 0.00000 -0.06574 -0.06554 -3.13120 D24 -0.83117 -0.00051 0.00000 -0.05929 -0.05921 -0.89038 D25 1.25765 -0.00047 0.00000 -0.04956 -0.04972 1.20794 D26 -1.01504 -0.00145 0.00000 -0.06477 -0.06452 -1.07956 D27 1.21945 -0.00072 0.00000 -0.05833 -0.05820 1.16125 D28 -2.97491 -0.00068 0.00000 -0.04860 -0.04870 -3.02362 D29 2.94512 0.00043 0.00000 0.01255 0.01235 2.95747 D30 0.06166 -0.00023 0.00000 0.00586 0.00580 0.06747 D31 -0.62135 0.00016 0.00000 0.00602 0.00592 -0.61543 D32 2.77838 -0.00050 0.00000 -0.00067 -0.00063 2.77775 D33 1.09836 0.00107 0.00000 0.02389 0.02350 1.12187 D34 -1.78509 0.00041 0.00000 0.01720 0.01696 -1.76814 D35 2.80301 0.00032 0.00000 -0.00475 -0.00480 2.79821 D36 -1.47090 0.00008 0.00000 -0.01244 -0.01246 -1.48336 D37 0.62342 -0.00007 0.00000 -0.01156 -0.01152 0.61190 D38 -0.75820 0.00012 0.00000 -0.00616 -0.00619 -0.76439 D39 1.25107 -0.00012 0.00000 -0.01386 -0.01385 1.23722 D40 -2.93779 -0.00027 0.00000 -0.01298 -0.01291 -2.95071 D41 1.01786 -0.00004 0.00000 -0.00929 -0.00924 1.00862 D42 3.02713 -0.00028 0.00000 -0.01698 -0.01690 3.01024 D43 -1.16173 -0.00043 0.00000 -0.01610 -0.01596 -1.17769 D44 -0.86916 -0.00061 0.00000 -0.06179 -0.06207 -0.93123 D45 -3.11878 -0.00066 0.00000 -0.06054 -0.06062 3.10378 D46 1.05148 -0.00004 0.00000 -0.04969 -0.04977 1.00170 D47 -2.98815 -0.00032 0.00000 -0.06435 -0.06460 -3.05275 D48 1.04541 -0.00037 0.00000 -0.06310 -0.06316 0.98226 D49 -1.06752 0.00025 0.00000 -0.05225 -0.05231 -1.11982 D50 1.22642 0.00003 0.00000 -0.05123 -0.05157 1.17485 D51 -1.02320 -0.00001 0.00000 -0.04998 -0.05013 -1.07332 D52 -3.13613 0.00060 0.00000 -0.03913 -0.03928 3.10778 D53 -0.04334 0.00019 0.00000 0.00756 0.00751 -0.03583 D54 2.13207 0.00030 0.00000 0.00787 0.00777 2.13984 D55 -2.12259 0.00041 0.00000 0.00914 0.00905 -2.11353 D56 -2.21986 -0.00018 0.00000 0.00355 0.00358 -2.21628 D57 -0.04445 -0.00007 0.00000 0.00386 0.00384 -0.04062 D58 1.98407 0.00004 0.00000 0.00513 0.00512 1.98920 D59 2.03052 0.00001 0.00000 0.00570 0.00572 2.03623 D60 -2.07726 0.00012 0.00000 0.00602 0.00598 -2.07129 D61 -0.04873 0.00023 0.00000 0.00729 0.00726 -0.04147 D62 -0.20684 0.00073 0.00000 0.04327 0.04337 -0.16347 D63 2.93140 0.00076 0.00000 0.05151 0.05168 2.98308 D64 0.20258 -0.00062 0.00000 -0.04187 -0.04211 0.16047 D65 -2.93477 -0.00100 0.00000 -0.05543 -0.05564 -2.99042 D66 -0.11425 -0.00015 0.00000 0.05798 0.05782 -0.05642 D67 -1.86998 -0.00087 0.00000 0.02223 0.02242 -1.84757 D68 1.76523 -0.00054 0.00000 0.02235 0.02240 1.78764 D69 1.68522 0.00036 0.00000 0.05715 0.05685 1.74207 D70 -0.07052 -0.00036 0.00000 0.02141 0.02144 -0.04908 D71 -2.71849 -0.00003 0.00000 0.02152 0.02143 -2.69706 D72 -1.88586 0.00039 0.00000 0.03684 0.03657 -1.84928 D73 2.64159 -0.00033 0.00000 0.00109 0.00117 2.64276 D74 -0.00638 0.00000 0.00000 0.00121 0.00116 -0.00522 D75 -1.77446 -0.00007 0.00000 -0.04492 -0.04456 -1.81902 D76 1.37092 -0.00010 0.00000 -0.05424 -0.05393 1.31699 D77 0.12897 -0.00048 0.00000 -0.02666 -0.02673 0.10224 D78 -3.00883 -0.00052 0.00000 -0.03598 -0.03611 -3.04494 D79 2.87251 -0.00033 0.00000 -0.04296 -0.04294 2.82957 D80 -0.26529 -0.00036 0.00000 -0.05228 -0.05232 -0.31761 D81 1.84880 -0.00082 0.00000 0.00075 0.00031 1.84911 D82 -1.29751 -0.00040 0.00000 0.01577 0.01540 -1.28210 D83 -0.11951 0.00050 0.00000 0.02554 0.02556 -0.09395 D84 3.01737 0.00092 0.00000 0.04055 0.04065 3.05803 D85 -2.80949 0.00056 0.00000 0.02840 0.02840 -2.78109 D86 0.32739 0.00098 0.00000 0.04342 0.04349 0.37089 Item Value Threshold Converged? Maximum Force 0.015849 0.000450 NO RMS Force 0.001497 0.000300 NO Maximum Displacement 0.183510 0.001800 NO RMS Displacement 0.035977 0.001200 NO Predicted change in Energy=-1.133391D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.185654 -2.458290 0.116612 2 6 0 -0.822232 -2.598231 0.351731 3 6 0 -1.869737 -0.082380 0.224243 4 6 0 -2.720169 -1.161863 0.039350 5 1 0 -2.762970 -3.304517 -0.246639 6 1 0 -3.708427 -1.009770 -0.386227 7 1 0 -2.227432 0.919499 -0.001861 8 1 0 -0.371461 -3.583686 0.257539 9 6 0 -0.730113 -0.191661 1.216695 10 1 0 0.035393 0.563375 1.010141 11 1 0 -1.139613 0.061915 2.203702 12 6 0 -0.113972 -1.621144 1.268442 13 1 0 0.958480 -1.598457 1.047582 14 1 0 -0.198211 -2.016322 2.289143 15 8 0 -1.811288 -1.648341 -3.043940 16 6 0 -0.508610 -0.381124 -1.601378 17 6 0 -0.036780 -1.690262 -1.544949 18 1 0 0.035033 0.516514 -1.340480 19 1 0 0.961556 -2.004239 -1.270837 20 6 0 -1.580166 -0.333173 -2.616771 21 8 0 -2.204157 0.593469 -3.059867 22 6 0 -0.817095 -2.482079 -2.524631 23 8 0 -0.705569 -3.627895 -2.869626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390606 0.000000 3 C 2.399237 2.728191 0.000000 4 C 1.404421 2.400604 1.386616 0.000000 5 H 1.086897 2.150198 3.376649 2.162079 0.000000 6 H 2.160994 3.376080 2.147908 1.086694 2.485807 7 H 3.380124 3.804476 1.087580 2.139289 4.264859 8 H 2.139550 1.087745 3.808554 3.380719 2.459969 9 C 2.909706 2.558950 1.515138 2.507539 3.995463 10 H 3.855114 3.341374 2.159665 3.392934 4.936691 11 H 3.435343 3.256824 2.114748 2.946219 4.469040 12 C 2.513840 1.515483 2.557509 2.917853 3.485169 13 H 3.389926 2.157473 3.312882 3.839219 4.293581 14 H 2.977441 2.116976 3.286022 3.485963 3.829834 15 O 3.284091 3.662117 3.624454 3.251061 3.387256 16 C 3.174679 2.971288 2.296694 2.862260 3.932389 17 C 2.822820 2.244713 3.012483 3.160662 3.423966 18 H 3.987985 3.646932 2.536765 3.508848 4.860616 19 H 3.469309 2.483435 3.734303 3.997659 4.075757 20 C 3.514843 3.810112 2.866725 3.006878 3.980632 21 O 4.404951 4.871926 3.369567 3.598973 4.839506 22 C 2.974842 2.878710 3.797751 3.455236 3.106780 23 O 3.532173 3.383927 4.847472 4.313011 3.349259 6 7 8 9 10 6 H 0.000000 7 H 2.462349 0.000000 8 H 4.263194 4.877560 0.000000 9 C 3.479801 2.227446 3.543225 0.000000 10 H 4.294277 2.504265 4.234390 1.094872 0.000000 11 H 3.801979 2.604478 4.203334 1.098260 1.748339 12 C 4.003974 3.540514 2.222566 1.557475 2.204802 13 H 4.917559 4.194218 2.516753 2.204319 2.350960 14 H 4.526849 4.240928 2.571782 2.182304 2.888815 15 O 3.327213 4.002652 4.088817 4.630752 4.973680 16 C 3.480031 2.684105 3.705508 2.833106 2.829849 17 C 3.909821 3.740445 2.635532 3.217638 3.407723 18 H 4.153749 2.659520 4.419337 2.761540 2.351088 19 H 4.855949 4.508678 2.570509 3.512121 3.557145 20 C 3.156360 2.970841 4.504272 3.929132 4.070421 21 O 3.461438 3.075425 5.640264 4.591101 4.645584 22 C 3.885906 4.463647 3.025326 4.387607 4.743009 23 O 4.694572 5.587390 3.145273 5.339131 5.759198 11 12 13 14 15 11 H 0.000000 12 C 2.181590 0.000000 13 H 2.914694 1.095193 0.000000 14 H 2.283113 1.097767 1.747575 0.000000 15 O 5.560024 4.634464 4.941119 5.583834 0.000000 16 C 3.882407 3.151072 3.263624 4.231592 2.320301 17 C 4.282377 2.815298 2.778522 3.851316 2.323276 18 H 3.761340 3.376130 3.320948 4.432135 3.316214 19 H 4.555910 2.784144 2.353664 3.744150 3.310471 20 C 4.856660 4.347813 4.633913 5.367568 1.401983 21 O 5.396384 5.292224 5.628317 6.280663 2.276030 22 C 5.378945 3.952593 4.085848 4.875691 1.397577 23 O 6.288223 4.636879 4.715103 5.428396 2.274122 16 17 18 19 20 16 C 0.000000 17 C 1.392713 0.000000 18 H 1.081373 2.217391 0.000000 19 H 2.214756 1.081847 2.686538 0.000000 20 C 1.477009 2.317873 2.227051 3.326312 0.000000 21 O 2.439652 3.493984 2.824214 4.468831 1.201817 22 C 2.315506 1.481770 3.334650 2.227987 2.282227 23 O 3.491242 2.440588 4.479163 2.823419 3.418193 21 22 23 21 O 0.000000 22 C 3.416052 0.000000 23 O 4.483511 1.201813 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 0.944751 -0.767131 1.429292 2 6 0 1.317011 -1.374017 0.234763 3 6 0 1.303129 1.351202 0.361318 4 6 0 0.926741 0.635946 1.488015 5 1 0 0.443649 -1.347763 2.199427 6 1 0 0.409043 1.135671 2.302366 7 1 0 1.130743 2.424643 0.332375 8 1 0 1.184347 -2.448331 0.127818 9 6 0 2.402593 0.812906 -0.531465 10 1 0 2.352562 1.271220 -1.524536 11 1 0 3.356639 1.143007 -0.099025 12 6 0 2.392348 -0.741678 -0.625752 13 1 0 2.295705 -1.074878 -1.664543 14 1 0 3.356946 -1.133133 -0.277318 15 8 0 -2.067103 0.017863 0.381545 16 6 0 -0.378542 0.695004 -1.058607 17 6 0 -0.389311 -0.697667 -1.057427 18 1 0 0.022199 1.340295 -1.828265 19 1 0 -0.035125 -1.345558 -1.848112 20 6 0 -1.498692 1.153637 -0.212158 21 8 0 -1.922417 2.257516 0.002952 22 6 0 -1.518124 -1.128473 -0.199623 23 8 0 -1.951496 -2.225823 0.029213 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2246663 0.8477138 0.6470108 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.5162259436 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.22D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Endo\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 0.012796 0.001834 -0.000115 Ang= 1.48 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683292808 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0092 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 -0.000770694 0.000311987 -0.000704508 2 6 0.000772029 -0.001383672 0.001161151 3 6 0.001811279 0.002293743 0.001370360 4 6 -0.001511063 -0.001912838 -0.000897303 5 1 -0.000203546 0.000251736 0.000282051 6 1 -0.000103816 -0.000237328 0.000016928 7 1 -0.000038169 -0.000122296 0.000075137 8 1 -0.000156347 0.000004877 -0.000210316 9 6 -0.000206699 0.000021283 -0.000138080 10 1 0.000074035 -0.000004584 -0.000080635 11 1 -0.000018009 0.000155254 -0.000112038 12 6 0.000217578 0.000213727 -0.000342543 13 1 0.000144305 -0.000028149 0.000046959 14 1 -0.000046120 -0.000107091 -0.000063217 15 8 0.000216481 -0.000109403 -0.000060755 16 6 -0.000291700 0.000694960 -0.000362566 17 6 0.000142570 0.000373961 -0.000040319 18 1 0.000044296 0.000043754 -0.000188546 19 1 -0.000015569 -0.000037881 0.000184355 20 6 -0.000165231 0.000270382 0.000024490 21 8 -0.000040684 -0.000090828 0.000080618 22 6 0.000116806 -0.000670166 -0.000093624 23 8 0.000028268 0.000068574 0.000052401 ------------------------------------------------------------------- Cartesian Forces: Max 0.002293743 RMS 0.000596067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002526760 RMS 0.000260758 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 18 19 23 24 25 26 27 28 30 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 --- -0.03045 -0.00016 0.00263 0.00771 0.01032 Eigenvalues --- 0.01250 0.01397 0.01856 0.02121 0.02136 Eigenvalues --- 0.02589 0.02753 0.03267 0.03292 0.03568 Eigenvalues --- 0.03703 0.03825 0.03935 0.04030 0.04208 Eigenvalues --- 0.04369 0.04398 0.04716 0.05075 0.05864 Eigenvalues --- 0.06687 0.06871 0.07294 0.07786 0.08382 Eigenvalues --- 0.09334 0.10069 0.10626 0.11412 0.11679 Eigenvalues --- 0.12270 0.15315 0.17619 0.19137 0.20686 Eigenvalues --- 0.21653 0.22809 0.23595 0.25281 0.25929 Eigenvalues --- 0.27130 0.28246 0.28541 0.28779 0.28884 Eigenvalues --- 0.29021 0.29252 0.29302 0.29399 0.29582 Eigenvalues --- 0.29800 0.29971 0.30465 0.34694 0.35611 Eigenvalues --- 0.37940 0.75238 0.76312 Eigenvectors required to have negative eigenvalues: R6 R10 D32 D71 D5 1 -0.58357 -0.53675 -0.15852 0.15497 0.15286 D79 D2 R2 D80 D73 1 -0.13048 0.12282 -0.12260 -0.12114 -0.11239 RFO step: Lambda0=1.745195027D-06 Lambda=-7.16604828D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10814436 RMS(Int)= 0.00470636 Iteration 2 RMS(Cart)= 0.00707094 RMS(Int)= 0.00138910 Iteration 3 RMS(Cart)= 0.00002232 RMS(Int)= 0.00138903 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00138903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62786 0.00109 0.00000 0.00903 0.00957 2.63743 R2 2.65397 -0.00026 0.00000 -0.01263 -0.01233 2.64164 R3 2.05394 -0.00018 0.00000 -0.00197 -0.00197 2.05197 R4 2.05554 -0.00005 0.00000 -0.00234 -0.00234 2.05320 R5 2.86385 0.00026 0.00000 -0.00154 -0.00115 2.86270 R6 4.24189 0.00037 0.00000 0.11850 0.11812 4.36002 R7 2.62032 0.00253 0.00000 0.03576 0.03552 2.65585 R8 2.05523 -0.00011 0.00000 -0.00098 -0.00098 2.05425 R9 2.86320 -0.00028 0.00000 -0.00321 -0.00244 2.86076 R10 4.34012 0.00019 0.00000 -0.17436 -0.17499 4.16513 R11 2.05355 0.00006 0.00000 0.00042 0.00042 2.05397 R12 2.06901 0.00006 0.00000 0.00168 0.00168 2.07069 R13 2.07541 -0.00006 0.00000 -0.00146 -0.00146 2.07395 R14 2.94320 0.00046 0.00000 0.00674 0.00819 2.95139 R15 2.06962 0.00013 0.00000 -0.00001 -0.00001 2.06960 R16 2.07448 -0.00001 0.00000 0.00156 0.00156 2.07604 R17 2.64936 0.00035 0.00000 -0.00790 -0.00772 2.64165 R18 2.64104 0.00009 0.00000 0.01407 0.01407 2.65511 R19 2.63185 0.00061 0.00000 0.01464 0.01268 2.64452 R20 2.04350 0.00002 0.00000 0.00103 0.00103 2.04452 R21 2.79114 0.00002 0.00000 0.01400 0.01412 2.80526 R22 2.04439 0.00005 0.00000 -0.00038 -0.00038 2.04401 R23 2.80014 0.00006 0.00000 -0.01210 -0.01228 2.78786 R24 2.27111 -0.00008 0.00000 -0.00110 -0.00110 2.27001 R25 2.27110 -0.00008 0.00000 -0.00081 -0.00081 2.27029 A1 2.06616 0.00006 0.00000 0.00525 0.00483 2.07099 A2 2.09316 0.00027 0.00000 0.01082 0.01062 2.10378 A3 2.09227 -0.00030 0.00000 -0.00509 -0.00559 2.08668 A4 2.07469 -0.00006 0.00000 0.00896 0.00849 2.08318 A5 2.08933 0.00003 0.00000 -0.00960 -0.01071 2.07861 A6 1.73099 0.00005 0.00000 -0.00801 -0.00851 1.72247 A7 2.02953 0.00013 0.00000 0.01621 0.01737 2.04690 A8 1.71963 0.00014 0.00000 0.00660 0.00831 1.72794 A9 1.65769 -0.00039 0.00000 -0.03365 -0.03569 1.62201 A10 2.08027 -0.00006 0.00000 -0.01898 -0.01904 2.06124 A11 2.08576 -0.00003 0.00000 0.00759 0.00646 2.09222 A12 1.72766 -0.00007 0.00000 0.00797 0.00752 1.73518 A13 2.03756 0.00013 0.00000 -0.00368 -0.00295 2.03461 A14 1.72085 0.00000 0.00000 0.00896 0.01062 1.73146 A15 1.63637 -0.00003 0.00000 0.01978 0.01797 1.65434 A16 2.06903 -0.00016 0.00000 0.00006 -0.00094 2.06810 A17 2.09077 -0.00015 0.00000 -0.00152 -0.00117 2.08960 A18 2.09557 0.00034 0.00000 -0.00022 0.00024 2.09581 A19 1.93112 -0.00003 0.00000 -0.00601 -0.00506 1.92606 A20 1.86666 -0.00006 0.00000 0.00293 0.00344 1.87010 A21 1.96657 0.00003 0.00000 0.00407 0.00167 1.96824 A22 1.84525 0.00000 0.00000 -0.00416 -0.00452 1.84073 A23 1.94187 0.00003 0.00000 -0.00250 -0.00235 1.93952 A24 1.90663 0.00003 0.00000 0.00559 0.00684 1.91347 A25 1.96792 0.00026 0.00000 0.00395 0.00092 1.96884 A26 1.92732 -0.00002 0.00000 0.00492 0.00577 1.93309 A27 1.86970 -0.00022 0.00000 -0.00993 -0.00892 1.86079 A28 1.94086 -0.00008 0.00000 0.00241 0.00309 1.94395 A29 1.90809 0.00001 0.00000 -0.00190 -0.00084 1.90726 A30 1.84430 0.00003 0.00000 -0.00032 -0.00077 1.84353 A31 1.90618 0.00028 0.00000 0.00658 0.00675 1.91293 A32 1.86590 -0.00011 0.00000 0.00808 0.00165 1.86755 A33 1.56899 -0.00003 0.00000 -0.00216 0.00043 1.56942 A34 1.68331 0.00016 0.00000 0.08061 0.08384 1.76715 A35 2.21453 0.00000 0.00000 -0.01248 -0.01333 2.20120 A36 1.87985 -0.00008 0.00000 -0.01337 -0.01340 1.86645 A37 2.09860 0.00008 0.00000 -0.00978 -0.01208 2.08653 A38 1.87120 0.00024 0.00000 0.00565 0.00000 1.87121 A39 1.56221 -0.00006 0.00000 0.00467 0.00730 1.56951 A40 1.72969 -0.00020 0.00000 -0.06857 -0.06626 1.66343 A41 2.20894 -0.00004 0.00000 0.00848 0.00743 2.21637 A42 1.87246 0.00014 0.00000 0.01330 0.01430 1.88676 A43 2.09254 -0.00010 0.00000 0.00358 0.00239 2.09493 A44 1.87403 -0.00013 0.00000 0.00321 0.00295 1.87698 A45 2.12394 0.00004 0.00000 0.00427 0.00438 2.12832 A46 2.28521 0.00009 0.00000 -0.00749 -0.00736 2.27785 A47 1.87706 -0.00021 0.00000 -0.00769 -0.00841 1.86865 A48 2.12717 0.00016 0.00000 -0.00375 -0.00341 2.12377 A49 2.27891 0.00005 0.00000 0.01146 0.01183 2.29073 D1 -2.97467 -0.00002 0.00000 0.02346 0.02414 -2.95053 D2 0.62522 -0.00027 0.00000 -0.01822 -0.01841 0.60680 D3 -1.14022 0.00016 0.00000 0.02920 0.03140 -1.10882 D4 -0.10068 0.00010 0.00000 0.06817 0.06833 -0.03235 D5 -2.78398 -0.00015 0.00000 0.02649 0.02578 -2.75820 D6 1.73377 0.00028 0.00000 0.07390 0.07560 1.80936 D7 -0.01959 0.00000 0.00000 0.06275 0.06271 0.04311 D8 2.87112 0.00015 0.00000 0.05527 0.05461 2.92574 D9 -2.89372 -0.00021 0.00000 0.01556 0.01642 -2.87730 D10 -0.00301 -0.00006 0.00000 0.00808 0.00832 0.00532 D11 -0.56253 0.00013 0.00000 -0.08700 -0.08691 -0.64944 D12 -2.74558 0.00006 0.00000 -0.09694 -0.09621 -2.84180 D13 1.53736 0.00015 0.00000 -0.09360 -0.09330 1.44406 D14 3.02589 -0.00007 0.00000 -0.12602 -0.12653 2.89936 D15 0.84283 -0.00014 0.00000 -0.13596 -0.13583 0.70701 D16 -1.15741 -0.00005 0.00000 -0.13262 -0.13291 -1.29032 D17 1.24451 -0.00005 0.00000 -0.11903 -0.12010 1.12441 D18 -0.93854 -0.00012 0.00000 -0.12897 -0.12940 -1.06794 D19 -2.93878 -0.00003 0.00000 -0.12563 -0.12648 -3.06527 D20 1.03576 -0.00004 0.00000 -0.15501 -0.15338 0.88237 D21 -3.00662 -0.00005 0.00000 -0.14278 -0.14253 3.13404 D22 -0.90830 -0.00018 0.00000 -0.14401 -0.14356 -1.05186 D23 -3.13120 -0.00005 0.00000 -0.14595 -0.14452 3.00747 D24 -0.89038 -0.00006 0.00000 -0.13371 -0.13366 -1.02404 D25 1.20794 -0.00019 0.00000 -0.13495 -0.13469 1.07324 D26 -1.07956 0.00002 0.00000 -0.13536 -0.13292 -1.21248 D27 1.16125 0.00001 0.00000 -0.12313 -0.12206 1.03919 D28 -3.02362 -0.00012 0.00000 -0.12437 -0.12310 3.13647 D29 2.95747 0.00002 0.00000 0.03375 0.03316 2.99063 D30 0.06747 -0.00006 0.00000 0.04144 0.04149 0.10896 D31 -0.61543 0.00016 0.00000 -0.00588 -0.00549 -0.62092 D32 2.77775 0.00009 0.00000 0.00182 0.00285 2.78060 D33 1.12187 0.00008 0.00000 0.02413 0.02208 1.14394 D34 -1.76814 0.00000 0.00000 0.03182 0.03041 -1.73773 D35 2.79821 -0.00013 0.00000 -0.10398 -0.10455 2.69366 D36 -1.48336 -0.00018 0.00000 -0.11034 -0.11056 -1.59392 D37 0.61190 -0.00017 0.00000 -0.09908 -0.09879 0.51311 D38 -0.76439 -0.00003 0.00000 -0.14645 -0.14656 -0.91095 D39 1.23722 -0.00009 0.00000 -0.15281 -0.15257 1.08465 D40 -2.95071 -0.00007 0.00000 -0.14155 -0.14080 -3.09151 D41 1.00862 -0.00003 0.00000 -0.12649 -0.12554 0.88308 D42 3.01024 -0.00008 0.00000 -0.13284 -0.13155 2.87868 D43 -1.17769 -0.00006 0.00000 -0.12159 -0.11978 -1.29747 D44 -0.93123 -0.00012 0.00000 -0.14635 -0.14717 -1.07839 D45 3.10378 -0.00009 0.00000 -0.13408 -0.13343 2.97035 D46 1.00170 -0.00017 0.00000 -0.12912 -0.12870 0.87300 D47 -3.05275 -0.00005 0.00000 -0.13113 -0.13228 3.09816 D48 0.98226 -0.00001 0.00000 -0.11885 -0.11854 0.86372 D49 -1.11982 -0.00009 0.00000 -0.11389 -0.11381 -1.23364 D50 1.17485 -0.00017 0.00000 -0.13280 -0.13492 1.03993 D51 -1.07332 -0.00013 0.00000 -0.12053 -0.12119 -1.19451 D52 3.10778 -0.00022 0.00000 -0.11557 -0.11645 2.99132 D53 -0.03583 -0.00007 0.00000 0.13185 0.13203 0.09621 D54 2.13984 0.00003 0.00000 0.14325 0.14284 2.28268 D55 -2.11353 0.00003 0.00000 0.14311 0.14319 -1.97034 D56 -2.21628 -0.00008 0.00000 0.13866 0.13929 -2.07700 D57 -0.04062 0.00003 0.00000 0.15006 0.15009 0.10948 D58 1.98920 0.00003 0.00000 0.14992 0.15045 2.13964 D59 2.03623 -0.00011 0.00000 0.14180 0.14203 2.17826 D60 -2.07129 0.00000 0.00000 0.15320 0.15284 -1.91845 D61 -0.04147 -0.00001 0.00000 0.15306 0.15319 0.11172 D62 -0.16347 0.00005 0.00000 0.01180 0.01327 -0.15020 D63 2.98308 0.00002 0.00000 0.01521 0.01730 3.00039 D64 0.16047 -0.00002 0.00000 -0.00889 -0.01024 0.15023 D65 -2.99042 0.00002 0.00000 -0.00693 -0.00890 -2.99932 D66 -0.05642 0.00025 0.00000 0.16364 0.16430 0.10788 D67 -1.84757 0.00015 0.00000 0.14861 0.15086 -1.69671 D68 1.78764 0.00017 0.00000 0.09430 0.09562 1.88326 D69 1.74207 0.00011 0.00000 0.16146 0.15981 1.90188 D70 -0.04908 0.00002 0.00000 0.14644 0.14637 0.09729 D71 -2.69706 0.00004 0.00000 0.09212 0.09113 -2.60593 D72 -1.84928 0.00014 0.00000 0.07547 0.07496 -1.77432 D73 2.64276 0.00004 0.00000 0.06044 0.06152 2.70428 D74 -0.00522 0.00006 0.00000 0.00613 0.00628 0.00105 D75 -1.81902 -0.00002 0.00000 -0.04751 -0.04316 -1.86217 D76 1.31699 0.00001 0.00000 -0.05130 -0.04761 1.26938 D77 0.10224 -0.00010 0.00000 -0.01124 -0.01218 0.09006 D78 -3.04494 -0.00007 0.00000 -0.01503 -0.01663 -3.06157 D79 2.82957 -0.00010 0.00000 -0.09118 -0.09073 2.73884 D80 -0.31761 -0.00007 0.00000 -0.09497 -0.09518 -0.41280 D81 1.84911 0.00020 0.00000 -0.01493 -0.01927 1.82983 D82 -1.28210 0.00015 0.00000 -0.01699 -0.02066 -1.30276 D83 -0.09395 -0.00002 0.00000 0.00221 0.00284 -0.09111 D84 3.05803 -0.00007 0.00000 0.00015 0.00145 3.05948 D85 -2.78109 -0.00002 0.00000 -0.04917 -0.04923 -2.83032 D86 0.37089 -0.00006 0.00000 -0.05123 -0.05061 0.32027 Item Value Threshold Converged? Maximum Force 0.002527 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.469864 0.001800 NO RMS Displacement 0.108075 0.001200 NO Predicted change in Energy=-7.051889D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.231086 -2.432437 0.089437 2 6 0 -0.873160 -2.634608 0.340549 3 6 0 -1.811189 -0.064399 0.230385 4 6 0 -2.719554 -1.123015 0.058930 5 1 0 -2.850651 -3.244024 -0.280090 6 1 0 -3.715986 -0.928409 -0.329192 7 1 0 -2.168322 0.948750 0.064003 8 1 0 -0.445183 -3.622117 0.191679 9 6 0 -0.638334 -0.222586 1.174379 10 1 0 0.182619 0.439239 0.876532 11 1 0 -0.963663 0.139143 2.158140 12 6 0 -0.153470 -1.702443 1.293421 13 1 0 0.931552 -1.778599 1.165508 14 1 0 -0.358412 -2.070763 2.307937 15 8 0 -1.750085 -1.735596 -3.050566 16 6 0 -0.609950 -0.319857 -1.599857 17 6 0 -0.013436 -1.583548 -1.524771 18 1 0 -0.122930 0.627536 -1.410648 19 1 0 0.989319 -1.810939 -1.189014 20 6 0 -1.671794 -0.403549 -2.633859 21 8 0 -2.389035 0.447162 -3.086437 22 6 0 -0.683515 -2.465414 -2.499313 23 8 0 -0.456928 -3.598188 -2.829178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395670 0.000000 3 C 2.409104 2.738249 0.000000 4 C 1.397898 2.402789 1.405415 0.000000 5 H 1.085856 2.160336 3.383944 2.151929 0.000000 6 H 2.154594 3.382503 2.165154 1.086916 2.472506 7 H 3.381865 3.820259 1.087060 2.143850 4.261845 8 H 2.148311 1.086508 3.811144 3.381700 2.480281 9 C 2.932132 2.562863 1.513848 2.527147 4.017326 10 H 3.833016 3.294008 2.155557 3.395838 4.909677 11 H 3.535380 3.317457 2.115648 3.013781 4.577282 12 C 2.509772 1.514876 2.561497 2.905941 3.482412 13 H 3.404073 2.161086 3.366832 3.871031 4.306075 14 H 2.925655 2.110332 3.232997 3.395769 3.779640 15 O 3.252164 3.616198 3.682563 3.314226 3.340978 16 C 3.153536 3.031918 2.204092 2.801262 3.913218 17 C 2.871280 2.307222 2.936034 3.169112 3.515138 18 H 4.007245 3.777714 2.453973 3.459270 4.869045 19 H 3.520186 2.546924 3.592762 3.973203 4.198243 20 C 3.441735 3.802966 2.887620 2.977675 3.872755 21 O 4.289897 4.851744 3.405424 3.531010 4.659777 22 C 3.016238 2.851212 3.806281 3.534417 3.198071 23 O 3.609007 3.338998 4.866478 4.425735 3.514711 6 7 8 9 10 6 H 0.000000 7 H 2.464466 0.000000 8 H 4.269135 4.886546 0.000000 9 C 3.497263 2.223921 3.543983 0.000000 10 H 4.303876 2.539040 4.166266 1.095759 0.000000 11 H 3.860281 2.547956 4.275847 1.097486 1.745434 12 C 3.990429 3.549637 2.232505 1.561807 2.207613 13 H 4.955457 4.273285 2.498460 2.210384 2.358647 14 H 4.419584 4.174742 2.625410 2.186108 2.939684 15 O 3.452853 4.132937 3.971635 4.623348 4.887469 16 C 3.410628 2.608892 3.760541 2.776085 2.708670 17 C 3.945565 3.685141 2.699698 3.086765 3.145848 18 H 4.062089 2.541929 4.553114 2.769605 2.315169 19 H 4.863953 4.376829 2.691556 3.279900 3.159201 20 C 3.125010 3.058384 4.455044 3.950122 4.058569 21 O 3.354906 3.197746 5.575270 4.654897 4.724255 22 C 4.033322 4.520150 2.938741 4.304455 4.536907 23 O 4.898888 5.654556 3.020975 5.239853 5.517438 11 12 13 14 15 11 H 0.000000 12 C 2.189884 0.000000 13 H 2.873133 1.095186 0.000000 14 H 2.296181 1.098591 1.747715 0.000000 15 O 5.591398 4.628229 4.996830 5.546408 0.000000 16 C 3.802412 3.238978 3.485886 4.289498 2.325679 17 C 4.175455 2.824173 2.858085 3.878921 2.316705 18 H 3.698866 3.569556 3.679402 4.600450 3.304748 19 H 4.338249 2.735000 2.355453 3.756667 3.312912 20 C 4.874343 4.406355 4.806596 5.378282 1.397899 21 O 5.443543 5.366723 5.836039 6.289884 2.274637 22 C 5.343601 3.904857 4.063382 4.834366 1.405022 23 O 6.252821 4.547721 4.603944 5.360288 2.278271 16 17 18 19 20 16 C 0.000000 17 C 1.399421 0.000000 18 H 1.081916 2.216732 0.000000 19 H 2.224809 1.081646 2.689308 0.000000 20 C 1.484479 2.317892 2.226738 3.339138 0.000000 21 O 2.442004 3.493716 2.824188 4.484697 1.201237 22 C 2.327627 1.475272 3.326528 2.223419 2.290434 23 O 3.504582 2.440684 4.469958 2.824186 3.423414 21 22 23 21 O 0.000000 22 C 3.425874 0.000000 23 O 4.490442 1.201386 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 0.924051 -0.581533 1.513572 2 6 0 1.310205 -1.334793 0.403897 3 6 0 1.304543 1.395078 0.189934 4 6 0 0.945332 0.812907 1.417629 5 1 0 0.421631 -1.053113 2.352780 6 1 0 0.463894 1.413341 2.185145 7 1 0 1.181992 2.469324 0.077344 8 1 0 1.130723 -2.406362 0.398886 9 6 0 2.359380 0.739387 -0.675583 10 1 0 2.211589 1.009705 -1.727142 11 1 0 3.326121 1.176105 -0.394224 12 6 0 2.411444 -0.811059 -0.494894 13 1 0 2.401627 -1.326197 -1.461316 14 1 0 3.362696 -1.089235 -0.020933 15 8 0 -2.073709 -0.060220 0.365425 16 6 0 -0.392358 0.715604 -1.041677 17 6 0 -0.353510 -0.683206 -1.055815 18 1 0 -0.072434 1.370605 -1.841155 19 1 0 0.074117 -1.314644 -1.822873 20 6 0 -1.543475 1.107743 -0.190306 21 8 0 -2.003515 2.191238 0.049223 22 6 0 -1.466475 -1.181129 -0.225268 23 8 0 -1.859874 -2.296460 -0.014078 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199272 0.8500816 0.6481624 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3375593265 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.41D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Endo\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999662 0.023939 0.000028 -0.010176 Ang= 2.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682847916 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0093 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 0.002896227 -0.001374949 0.001541090 2 6 -0.001851207 0.004767486 -0.003144559 3 6 -0.005059262 -0.005967898 -0.004800264 4 6 0.003952205 0.005742671 0.001884188 5 1 0.000434962 -0.000844403 -0.000591260 6 1 0.000353211 0.000616275 0.000317902 7 1 0.000495683 0.000610673 -0.000116608 8 1 0.000041068 -0.000393510 0.000371034 9 6 0.000902387 -0.001256973 0.001395872 10 1 -0.000116240 -0.000095557 0.000032925 11 1 0.000187250 -0.000883725 0.000606627 12 6 -0.001189399 0.000382133 0.001261546 13 1 -0.000343421 0.000523635 -0.000338960 14 1 0.000069513 0.000429971 0.000278652 15 8 -0.000999342 0.000278233 -0.000238894 16 6 -0.000178539 -0.002914183 0.001479206 17 6 0.000171629 -0.001786377 0.000974112 18 1 0.000158672 0.000148580 0.000088992 19 1 0.000118460 0.000630936 -0.000633868 20 6 0.000956523 -0.001642671 -0.000198512 21 8 -0.000276742 0.000318255 -0.000039480 22 6 -0.000864131 0.003113454 0.000317694 23 8 0.000140493 -0.000402055 -0.000447435 ------------------------------------------------------------------- Cartesian Forces: Max 0.005967898 RMS 0.001821771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007083208 RMS 0.000824870 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 14 15 17 18 31 32 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 --- -0.03045 0.00105 0.00303 0.00721 0.01064 Eigenvalues --- 0.01252 0.01391 0.01838 0.02103 0.02137 Eigenvalues --- 0.02640 0.02761 0.03253 0.03321 0.03558 Eigenvalues --- 0.03738 0.03816 0.03940 0.04034 0.04205 Eigenvalues --- 0.04382 0.04431 0.04750 0.05066 0.05930 Eigenvalues --- 0.06688 0.06877 0.07292 0.07794 0.08424 Eigenvalues --- 0.09333 0.10071 0.10613 0.11440 0.11666 Eigenvalues --- 0.12337 0.15355 0.17643 0.19116 0.20696 Eigenvalues --- 0.21662 0.22797 0.23563 0.25311 0.25963 Eigenvalues --- 0.27145 0.28304 0.28541 0.28790 0.28886 Eigenvalues --- 0.29024 0.29253 0.29304 0.29405 0.29581 Eigenvalues --- 0.29802 0.29976 0.30604 0.34802 0.35890 Eigenvalues --- 0.38107 0.75240 0.76317 Eigenvectors required to have negative eigenvalues: R6 R10 D32 D71 D5 1 -0.56769 -0.55328 -0.16088 0.16088 0.15230 D79 D80 R2 D2 D31 1 -0.13271 -0.12327 -0.12111 0.12051 -0.11719 RFO step: Lambda0=5.432194069D-05 Lambda=-9.18808352D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04013280 RMS(Int)= 0.00067250 Iteration 2 RMS(Cart)= 0.00102683 RMS(Int)= 0.00020546 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00020546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63743 -0.00349 0.00000 -0.00975 -0.00959 2.62784 R2 2.64164 0.00104 0.00000 0.01131 0.01149 2.65313 R3 2.05197 0.00059 0.00000 0.00167 0.00167 2.05364 R4 2.05320 0.00033 0.00000 0.00190 0.00190 2.05510 R5 2.86270 -0.00044 0.00000 -0.00118 -0.00112 2.86158 R6 4.36002 -0.00118 0.00000 -0.04211 -0.04211 4.31790 R7 2.65585 -0.00708 0.00000 -0.02533 -0.02532 2.63053 R8 2.05425 0.00042 0.00000 0.00115 0.00115 2.05540 R9 2.86076 0.00146 0.00000 0.00453 0.00460 2.86536 R10 4.16513 -0.00101 0.00000 0.09018 0.08998 4.25511 R11 2.05397 -0.00033 0.00000 -0.00071 -0.00071 2.05326 R12 2.07069 -0.00016 0.00000 -0.00079 -0.00079 2.06989 R13 2.07395 0.00020 0.00000 0.00070 0.00070 2.07465 R14 2.95139 -0.00275 0.00000 -0.00827 -0.00811 2.94328 R15 2.06960 -0.00034 0.00000 -0.00036 -0.00036 2.06924 R16 2.07604 0.00010 0.00000 -0.00069 -0.00069 2.07535 R17 2.64165 -0.00137 0.00000 -0.00058 -0.00057 2.64108 R18 2.65511 -0.00022 0.00000 -0.00627 -0.00629 2.64881 R19 2.64452 -0.00219 0.00000 -0.00993 -0.01028 2.63425 R20 2.04452 0.00022 0.00000 0.00029 0.00029 2.04482 R21 2.80526 0.00009 0.00000 -0.00690 -0.00687 2.79839 R22 2.04401 -0.00022 0.00000 -0.00024 -0.00024 2.04378 R23 2.78786 -0.00018 0.00000 0.00560 0.00558 2.79344 R24 2.27001 0.00041 0.00000 0.00134 0.00134 2.27135 R25 2.27029 0.00052 0.00000 0.00093 0.00093 2.27122 A1 2.07099 -0.00014 0.00000 -0.00369 -0.00370 2.06729 A2 2.10378 -0.00077 0.00000 -0.00540 -0.00553 2.09826 A3 2.08668 0.00085 0.00000 0.00410 0.00392 2.09061 A4 2.08318 -0.00007 0.00000 -0.00588 -0.00592 2.07726 A5 2.07861 -0.00008 0.00000 0.00611 0.00582 2.08443 A6 1.72247 -0.00037 0.00000 0.00576 0.00558 1.72805 A7 2.04690 -0.00012 0.00000 -0.00854 -0.00842 2.03848 A8 1.72794 -0.00040 0.00000 -0.00923 -0.00900 1.71893 A9 1.62201 0.00144 0.00000 0.02439 0.02415 1.64616 A10 2.06124 0.00024 0.00000 0.01430 0.01430 2.07553 A11 2.09222 -0.00007 0.00000 0.00025 0.00004 2.09226 A12 1.73518 -0.00007 0.00000 -0.00833 -0.00843 1.72675 A13 2.03461 -0.00035 0.00000 -0.00423 -0.00427 2.03034 A14 1.73146 -0.00002 0.00000 -0.00810 -0.00788 1.72358 A15 1.65434 0.00047 0.00000 -0.00658 -0.00675 1.64759 A16 2.06810 0.00020 0.00000 -0.00074 -0.00081 2.06728 A17 2.08960 0.00055 0.00000 0.00050 0.00052 2.09012 A18 2.09581 -0.00079 0.00000 -0.00045 -0.00042 2.09539 A19 1.92606 0.00003 0.00000 -0.00057 -0.00046 1.92560 A20 1.87010 0.00046 0.00000 0.00221 0.00220 1.87230 A21 1.96824 0.00001 0.00000 -0.00012 -0.00029 1.96795 A22 1.84073 0.00015 0.00000 0.00345 0.00343 1.84416 A23 1.93952 -0.00025 0.00000 0.00109 0.00105 1.94057 A24 1.91347 -0.00037 0.00000 -0.00588 -0.00574 1.90774 A25 1.96884 -0.00060 0.00000 -0.00154 -0.00174 1.96710 A26 1.93309 0.00018 0.00000 -0.00072 -0.00071 1.93238 A27 1.86079 0.00065 0.00000 0.00342 0.00354 1.86432 A28 1.94395 -0.00009 0.00000 -0.00271 -0.00265 1.94130 A29 1.90726 -0.00011 0.00000 -0.00027 -0.00021 1.90704 A30 1.84353 0.00004 0.00000 0.00237 0.00234 1.84586 A31 1.91293 -0.00132 0.00000 -0.00579 -0.00579 1.90714 A32 1.86755 0.00062 0.00000 0.00801 0.00708 1.87463 A33 1.56942 -0.00003 0.00000 -0.00921 -0.00888 1.56054 A34 1.76715 -0.00051 0.00000 -0.04033 -0.03980 1.72735 A35 2.20120 -0.00027 0.00000 0.00785 0.00776 2.20896 A36 1.86645 0.00032 0.00000 0.00906 0.00907 1.87552 A37 2.08653 -0.00013 0.00000 0.00371 0.00298 2.08950 A38 1.87121 -0.00081 0.00000 -0.00680 -0.00754 1.86367 A39 1.56951 0.00041 0.00000 0.00494 0.00523 1.57474 A40 1.66343 0.00084 0.00000 0.02833 0.02862 1.69205 A41 2.21637 -0.00004 0.00000 -0.00475 -0.00481 2.21156 A42 1.88676 -0.00074 0.00000 -0.01069 -0.01055 1.87622 A43 2.09493 0.00065 0.00000 0.00532 0.00495 2.09989 A44 1.87698 0.00062 0.00000 -0.00071 -0.00075 1.87623 A45 2.12832 -0.00022 0.00000 -0.00128 -0.00126 2.12705 A46 2.27785 -0.00040 0.00000 0.00198 0.00200 2.27985 A47 1.86865 0.00109 0.00000 0.00717 0.00706 1.87571 A48 2.12377 -0.00073 0.00000 -0.00049 -0.00044 2.12333 A49 2.29073 -0.00036 0.00000 -0.00667 -0.00661 2.28412 D1 -2.95053 0.00011 0.00000 -0.01418 -0.01413 -2.96466 D2 0.60680 0.00084 0.00000 0.00990 0.00988 0.61669 D3 -1.10882 -0.00061 0.00000 -0.02340 -0.02321 -1.13203 D4 -0.03235 -0.00009 0.00000 -0.03894 -0.03889 -0.07124 D5 -2.75820 0.00063 0.00000 -0.01485 -0.01489 -2.77309 D6 1.80936 -0.00082 0.00000 -0.04816 -0.04798 1.76139 D7 0.04311 0.00007 0.00000 -0.02162 -0.02165 0.02147 D8 2.92574 -0.00023 0.00000 -0.02466 -0.02476 2.90098 D9 -2.87730 0.00048 0.00000 0.00412 0.00424 -2.87306 D10 0.00532 0.00018 0.00000 0.00108 0.00113 0.00645 D11 -0.64944 -0.00046 0.00000 0.02522 0.02523 -0.62422 D12 -2.84180 -0.00001 0.00000 0.03056 0.03062 -2.81117 D13 1.44406 -0.00051 0.00000 0.02623 0.02626 1.47033 D14 2.89936 0.00024 0.00000 0.04828 0.04822 2.94758 D15 0.70701 0.00068 0.00000 0.05362 0.05362 0.76063 D16 -1.29032 0.00019 0.00000 0.04929 0.04926 -1.24106 D17 1.12441 -0.00006 0.00000 0.04702 0.04697 1.17139 D18 -1.06794 0.00038 0.00000 0.05236 0.05237 -1.01557 D19 -3.06527 -0.00011 0.00000 0.04803 0.04801 -3.01726 D20 0.88237 0.00021 0.00000 0.05895 0.05909 0.94147 D21 3.13404 0.00013 0.00000 0.05410 0.05411 -3.09503 D22 -1.05186 0.00087 0.00000 0.06147 0.06161 -0.99025 D23 3.00747 -0.00007 0.00000 0.05183 0.05193 3.05940 D24 -1.02404 -0.00015 0.00000 0.04698 0.04695 -0.97709 D25 1.07324 0.00059 0.00000 0.05435 0.05444 1.12769 D26 -1.21248 0.00005 0.00000 0.04683 0.04695 -1.16553 D27 1.03919 -0.00003 0.00000 0.04198 0.04197 1.08116 D28 3.13647 0.00071 0.00000 0.04935 0.04946 -3.09725 D29 2.99063 -0.00005 0.00000 -0.02158 -0.02173 2.96890 D30 0.10896 0.00005 0.00000 -0.01868 -0.01876 0.09020 D31 -0.62092 -0.00056 0.00000 0.00125 0.00134 -0.61958 D32 2.78060 -0.00046 0.00000 0.00415 0.00431 2.78491 D33 1.14394 -0.00006 0.00000 -0.01164 -0.01184 1.13210 D34 -1.73773 0.00004 0.00000 -0.00874 -0.00887 -1.74660 D35 2.69366 0.00031 0.00000 0.03441 0.03436 2.72803 D36 -1.59392 0.00076 0.00000 0.03941 0.03939 -1.55453 D37 0.51311 0.00062 0.00000 0.03351 0.03355 0.54666 D38 -0.91095 -0.00004 0.00000 0.06172 0.06168 -0.84928 D39 1.08465 0.00041 0.00000 0.06672 0.06670 1.15135 D40 -3.09151 0.00027 0.00000 0.06082 0.06086 -3.03064 D41 0.88308 0.00012 0.00000 0.04817 0.04837 0.93145 D42 2.87868 0.00057 0.00000 0.05317 0.05339 2.93208 D43 -1.29747 0.00042 0.00000 0.04727 0.04756 -1.24991 D44 -1.07839 -0.00009 0.00000 0.05067 0.05071 -1.02768 D45 2.97035 0.00006 0.00000 0.04392 0.04417 3.01452 D46 0.87300 0.00026 0.00000 0.04682 0.04677 0.91978 D47 3.09816 -0.00032 0.00000 0.04034 0.04029 3.13844 D48 0.86372 -0.00016 0.00000 0.03359 0.03374 0.89746 D49 -1.23364 0.00003 0.00000 0.03649 0.03635 -1.19729 D50 1.03993 -0.00006 0.00000 0.04766 0.04753 1.08746 D51 -1.19451 0.00009 0.00000 0.04090 0.04098 -1.15353 D52 2.99132 0.00029 0.00000 0.04381 0.04359 3.03492 D53 0.09621 0.00012 0.00000 -0.04222 -0.04213 0.05407 D54 2.28268 -0.00019 0.00000 -0.04651 -0.04651 2.23617 D55 -1.97034 -0.00026 0.00000 -0.04536 -0.04533 -2.01567 D56 -2.07700 0.00027 0.00000 -0.04222 -0.04212 -2.11912 D57 0.10948 -0.00004 0.00000 -0.04651 -0.04649 0.06298 D58 2.13964 -0.00010 0.00000 -0.04536 -0.04532 2.09433 D59 2.17826 0.00045 0.00000 -0.04352 -0.04345 2.13482 D60 -1.91845 0.00015 0.00000 -0.04781 -0.04782 -1.96627 D61 0.11172 0.00008 0.00000 -0.04666 -0.04664 0.06508 D62 -0.15020 -0.00012 0.00000 -0.00408 -0.00384 -0.15404 D63 3.00039 -0.00010 0.00000 -0.00355 -0.00321 2.99718 D64 0.15023 0.00016 0.00000 0.00664 0.00643 0.15666 D65 -2.99932 0.00007 0.00000 0.00776 0.00746 -2.99185 D66 0.10788 -0.00055 0.00000 -0.06008 -0.05996 0.04792 D67 -1.69671 -0.00039 0.00000 -0.05860 -0.05827 -1.75497 D68 1.88326 -0.00022 0.00000 -0.03517 -0.03499 1.84827 D69 1.90188 -0.00021 0.00000 -0.06199 -0.06220 1.83967 D70 0.09729 -0.00006 0.00000 -0.06051 -0.06051 0.03678 D71 -2.60593 0.00012 0.00000 -0.03708 -0.03723 -2.64316 D72 -1.77432 -0.00036 0.00000 -0.02181 -0.02185 -1.79617 D73 2.70428 -0.00021 0.00000 -0.02033 -0.02015 2.68412 D74 0.00105 -0.00003 0.00000 0.00311 0.00313 0.00418 D75 -1.86217 -0.00038 0.00000 0.00541 0.00612 -1.85605 D76 1.26938 -0.00040 0.00000 0.00478 0.00539 1.27476 D77 0.09006 0.00020 0.00000 0.00080 0.00063 0.09069 D78 -3.06157 0.00018 0.00000 0.00018 -0.00010 -3.06167 D79 2.73884 -0.00001 0.00000 0.03919 0.03927 2.77811 D80 -0.41280 -0.00003 0.00000 0.03857 0.03854 -0.37426 D81 1.82983 -0.00084 0.00000 -0.00517 -0.00589 1.82394 D82 -1.30276 -0.00073 0.00000 -0.00649 -0.00710 -1.30986 D83 -0.09111 -0.00012 0.00000 -0.00635 -0.00625 -0.09736 D84 3.05948 -0.00002 0.00000 -0.00767 -0.00746 3.05202 D85 -2.83032 0.00021 0.00000 0.01776 0.01780 -2.81252 D86 0.32027 0.00031 0.00000 0.01644 0.01659 0.33686 Item Value Threshold Converged? Maximum Force 0.007083 0.000450 NO RMS Force 0.000825 0.000300 NO Maximum Displacement 0.166942 0.001800 NO RMS Displacement 0.040085 0.001200 NO Predicted change in Energy=-4.977913D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.210726 -2.438165 0.096887 2 6 0 -0.853656 -2.613671 0.344504 3 6 0 -1.835757 -0.069311 0.233516 4 6 0 -2.718846 -1.130099 0.052978 5 1 0 -2.808631 -3.262536 -0.282492 6 1 0 -3.709773 -0.949927 -0.354659 7 1 0 -2.183540 0.943151 0.041189 8 1 0 -0.417614 -3.601750 0.217033 9 6 0 -0.673745 -0.209539 1.197456 10 1 0 0.128242 0.487152 0.930605 11 1 0 -1.029010 0.111806 2.185291 12 6 0 -0.142074 -1.670469 1.291644 13 1 0 0.941060 -1.709044 1.135617 14 1 0 -0.310947 -2.052764 2.307241 15 8 0 -1.780252 -1.710338 -3.047999 16 6 0 -0.568932 -0.351828 -1.606461 17 6 0 -0.015889 -1.629677 -1.539862 18 1 0 -0.065044 0.580775 -1.389145 19 1 0 0.988937 -1.884009 -1.231114 20 6 0 -1.644163 -0.385539 -2.624123 21 8 0 -2.334754 0.495157 -3.062446 22 6 0 -0.732812 -2.475784 -2.517242 23 8 0 -0.545269 -3.612249 -2.860443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390595 0.000000 3 C 2.402236 2.729580 0.000000 4 C 1.403976 2.401021 1.392017 0.000000 5 H 1.086741 2.153154 3.377785 2.160529 0.000000 6 H 2.160066 3.378502 2.152526 1.086539 2.483027 7 H 3.381884 3.809406 1.087668 2.141275 4.264189 8 H 2.140938 1.087511 3.806511 3.381070 2.466080 9 C 2.922386 2.557293 1.516283 2.517876 4.008587 10 H 3.837100 3.304958 2.157053 3.389932 4.914976 11 H 3.501462 3.293550 2.119686 2.990758 4.543477 12 C 2.509208 1.514284 2.559669 2.909647 3.481825 13 H 3.397695 2.159911 3.348615 3.860336 4.299366 14 H 2.939959 2.112223 3.249533 3.425053 3.795878 15 O 3.256586 3.630932 3.669386 3.291458 3.333904 16 C 3.154312 3.000544 2.251705 2.825168 3.904019 17 C 2.854805 2.284937 2.981867 3.176900 3.470823 18 H 3.990770 3.719131 2.488185 3.471235 4.850050 19 H 3.508351 2.531824 3.662945 3.995614 4.149909 20 C 3.455165 3.795026 2.881460 2.979293 3.887973 21 O 4.312905 4.844148 3.380975 3.534806 4.698187 22 C 3.003219 2.867614 3.817627 3.515854 3.149938 23 O 3.591382 3.371045 4.877535 4.401536 3.448324 6 7 8 9 10 6 H 0.000000 7 H 2.463702 0.000000 8 H 4.265830 4.879092 0.000000 9 C 3.489226 2.223765 3.540329 0.000000 10 H 4.295051 2.518598 4.186438 1.095341 0.000000 11 H 3.842540 2.573179 4.247157 1.097858 1.747671 12 C 3.994743 3.544324 2.227231 1.557518 2.204257 13 H 4.942411 4.242056 2.504421 2.204526 2.350740 14 H 4.455780 4.197273 2.603787 2.181908 2.922189 15 O 3.399317 4.092276 4.011814 4.636879 4.929564 16 C 3.433601 2.645502 3.729613 2.809481 2.761638 17 C 3.938470 3.717240 2.671542 3.153170 3.256524 18 H 4.086228 2.581704 4.494177 2.772295 2.329670 19 H 4.870170 4.435786 2.650688 3.386195 3.322082 20 C 3.120216 3.026588 4.463250 3.946790 4.066830 21 O 3.363192 3.139445 5.587043 4.626263 4.691575 22 C 3.983378 4.509911 2.973787 4.351821 4.626884 23 O 4.835389 5.644029 3.080140 5.297309 5.624122 11 12 13 14 15 11 H 0.000000 12 C 2.182147 0.000000 13 H 2.880709 1.094994 0.000000 14 H 2.283823 1.098228 1.748819 0.000000 15 O 5.592128 4.638720 4.990809 5.563696 0.000000 16 C 3.847598 3.212481 3.411905 4.275137 2.321826 17 C 4.235085 2.834610 2.842576 3.881529 2.322489 18 H 3.731722 3.501523 3.553862 4.545246 3.308011 19 H 4.441532 2.772922 2.373672 3.773345 3.316571 20 C 4.874036 4.386405 4.750861 5.373588 1.397599 21 O 5.421316 5.334406 5.763089 6.278633 2.274179 22 C 5.375609 3.937654 4.090613 4.861333 1.401692 23 O 6.289835 4.601402 4.669032 5.402949 2.275439 16 17 18 19 20 16 C 0.000000 17 C 1.393983 0.000000 18 H 1.082071 2.216130 0.000000 19 H 2.217074 1.081521 2.685332 0.000000 20 C 1.480843 2.318356 2.225433 3.334532 0.000000 21 O 2.440370 3.494326 2.821144 4.478966 1.201944 22 C 2.316801 1.478224 3.325819 2.229068 2.282785 23 O 3.493332 2.440239 4.469539 2.827599 3.416879 21 22 23 21 O 0.000000 22 C 3.419058 0.000000 23 O 4.484846 1.201878 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 0.920857 -0.647349 1.484314 2 6 0 1.297954 -1.356063 0.348851 3 6 0 1.324782 1.371469 0.246591 4 6 0 0.947305 0.755564 1.436500 5 1 0 0.400691 -1.150112 2.295277 6 1 0 0.452546 1.331044 2.214062 7 1 0 1.193603 2.446513 0.146118 8 1 0 1.124788 -2.429168 0.315062 9 6 0 2.392512 0.739841 -0.625253 10 1 0 2.283501 1.074010 -1.662663 11 1 0 3.361647 1.130427 -0.288337 12 6 0 2.403703 -0.814898 -0.532916 13 1 0 2.364556 -1.271437 -1.527426 14 1 0 3.353164 -1.144788 -0.090421 15 8 0 -2.073193 -0.007590 0.374482 16 6 0 -0.383568 0.694663 -1.054813 17 6 0 -0.379735 -0.699313 -1.056488 18 1 0 -0.023654 1.341219 -1.844311 19 1 0 0.011594 -1.343853 -1.831805 20 6 0 -1.511630 1.134838 -0.202394 21 8 0 -1.936468 2.235648 0.026516 22 6 0 -1.506659 -1.147923 -0.211539 23 8 0 -1.934784 -2.249162 0.008668 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2243795 0.8473328 0.6465843 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3295684326 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.28D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Endo\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 -0.005689 0.000296 0.009596 Ang= -1.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683316795 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0092 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 -0.000052439 0.000651896 0.000139374 2 6 0.000031468 -0.000638023 -0.000187636 3 6 0.000162856 0.000295514 0.000297494 4 6 0.000453313 -0.000820194 -0.000119844 5 1 0.000055759 0.000027918 0.000059374 6 1 -0.000088857 0.000095255 0.000074304 7 1 -0.000110387 -0.000123442 -0.000176863 8 1 -0.000009187 0.000040051 0.000118651 9 6 -0.000069353 0.000032830 -0.000241136 10 1 -0.000043527 0.000091881 0.000223579 11 1 -0.000181476 0.000031008 -0.000120666 12 6 -0.000154467 0.000059340 -0.000053860 13 1 -0.000011237 0.000002660 -0.000171349 14 1 0.000176197 -0.000024532 -0.000006163 15 8 0.000030031 -0.000241043 0.000180158 16 6 0.000666277 0.000845845 -0.000074516 17 6 -0.000898189 0.000233341 0.000022883 18 1 -0.000024147 -0.000182551 0.000165796 19 1 -0.000043095 -0.000234350 -0.000091799 20 6 -0.000184014 0.000437007 -0.000056982 21 8 0.000169352 -0.000106794 -0.000012776 22 6 0.000095745 -0.000722253 -0.000031901 23 8 0.000029375 0.000248636 0.000063879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898189 RMS 0.000281446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000427237 RMS 0.000108882 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 14 15 16 17 18 24 25 26 27 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 --- -0.02894 -0.00034 0.00201 0.00783 0.01072 Eigenvalues --- 0.01256 0.01415 0.01824 0.02055 0.02126 Eigenvalues --- 0.02709 0.02752 0.03246 0.03319 0.03560 Eigenvalues --- 0.03747 0.03837 0.03956 0.04035 0.04225 Eigenvalues --- 0.04379 0.04436 0.04764 0.05071 0.06052 Eigenvalues --- 0.06685 0.06875 0.07294 0.07801 0.08469 Eigenvalues --- 0.09331 0.10083 0.10630 0.11426 0.11625 Eigenvalues --- 0.12376 0.15353 0.17655 0.19160 0.20700 Eigenvalues --- 0.21657 0.22819 0.23598 0.25319 0.25993 Eigenvalues --- 0.27195 0.28331 0.28542 0.28795 0.28890 Eigenvalues --- 0.29026 0.29259 0.29314 0.29409 0.29583 Eigenvalues --- 0.29805 0.29987 0.30647 0.34985 0.36223 Eigenvalues --- 0.38408 0.75239 0.76326 Eigenvectors required to have negative eigenvalues: R6 R10 D32 D71 D5 1 0.56499 0.56175 0.15892 -0.15785 -0.15209 D79 R2 D31 D2 D80 1 0.12613 0.12065 0.11957 -0.11881 0.11567 RFO step: Lambda0=9.260227770D-07 Lambda=-6.70296930D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08579156 RMS(Int)= 0.00865881 Iteration 2 RMS(Cart)= 0.00802410 RMS(Int)= 0.00112574 Iteration 3 RMS(Cart)= 0.00008774 RMS(Int)= 0.00112230 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00112230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62784 -0.00017 0.00000 -0.01232 -0.01219 2.61565 R2 2.65313 -0.00043 0.00000 -0.00524 -0.00514 2.64800 R3 2.05364 -0.00007 0.00000 -0.00144 -0.00144 2.05220 R4 2.05510 -0.00005 0.00000 -0.00119 -0.00119 2.05391 R5 2.86158 0.00000 0.00000 0.00486 0.00479 2.86637 R6 4.31790 -0.00015 0.00000 0.03399 0.03386 4.35177 R7 2.63053 0.00015 0.00000 -0.01148 -0.01149 2.61904 R8 2.05540 -0.00005 0.00000 -0.00111 -0.00111 2.05429 R9 2.86536 -0.00033 0.00000 -0.00819 -0.00782 2.85754 R10 4.25511 0.00001 0.00000 0.03231 0.03218 4.28729 R11 2.05326 0.00007 0.00000 0.00239 0.00239 2.05565 R12 2.06989 -0.00003 0.00000 -0.00145 -0.00145 2.06844 R13 2.07465 -0.00004 0.00000 0.00079 0.00079 2.07544 R14 2.94328 0.00016 0.00000 0.00328 0.00357 2.94686 R15 2.06924 0.00001 0.00000 0.00059 0.00059 2.06983 R16 2.07535 -0.00002 0.00000 -0.00053 -0.00053 2.07482 R17 2.64108 0.00034 0.00000 0.01272 0.01301 2.65409 R18 2.64881 -0.00004 0.00000 -0.00435 -0.00407 2.64475 R19 2.63425 0.00020 0.00000 0.00307 0.00227 2.63652 R20 2.04482 -0.00013 0.00000 -0.00363 -0.00363 2.04119 R21 2.79839 0.00004 0.00000 0.00314 0.00305 2.80144 R22 2.04378 -0.00001 0.00000 0.00013 0.00013 2.04391 R23 2.79344 -0.00001 0.00000 -0.00338 -0.00350 2.78994 R24 2.27135 -0.00017 0.00000 -0.00221 -0.00221 2.26913 R25 2.27122 -0.00025 0.00000 -0.00104 -0.00104 2.27018 A1 2.06729 0.00009 0.00000 0.01282 0.01166 2.07895 A2 2.09826 -0.00008 0.00000 -0.01211 -0.01161 2.08664 A3 2.09061 -0.00001 0.00000 -0.00100 -0.00035 2.09026 A4 2.07726 0.00010 0.00000 0.00319 0.00306 2.08032 A5 2.08443 -0.00014 0.00000 0.01448 0.01192 2.09635 A6 1.72805 -0.00002 0.00000 -0.01941 -0.01868 1.70938 A7 2.03848 0.00005 0.00000 0.00259 0.00405 2.04253 A8 1.71893 0.00007 0.00000 0.01068 0.01138 1.73031 A9 1.64616 -0.00007 0.00000 -0.03836 -0.03962 1.60654 A10 2.07553 0.00005 0.00000 -0.00312 -0.00308 2.07245 A11 2.09226 -0.00012 0.00000 -0.02221 -0.02365 2.06861 A12 1.72675 -0.00001 0.00000 0.01063 0.01126 1.73801 A13 2.03034 0.00008 0.00000 0.01654 0.01790 2.04825 A14 1.72358 -0.00004 0.00000 -0.01139 -0.01091 1.71267 A15 1.64759 0.00005 0.00000 0.02101 0.01969 1.66729 A16 2.06728 0.00016 0.00000 0.00585 0.00420 2.07148 A17 2.09012 0.00000 0.00000 0.00398 0.00422 2.09434 A18 2.09539 -0.00014 0.00000 0.00124 0.00159 2.09698 A19 1.92560 0.00001 0.00000 0.01250 0.01426 1.93986 A20 1.87230 -0.00008 0.00000 -0.02223 -0.02025 1.85205 A21 1.96795 -0.00003 0.00000 0.00637 0.00031 1.96826 A22 1.84416 -0.00004 0.00000 0.00053 -0.00031 1.84384 A23 1.94057 0.00007 0.00000 0.00081 0.00269 1.94326 A24 1.90774 0.00008 0.00000 0.00060 0.00208 1.90981 A25 1.96710 0.00007 0.00000 0.00806 0.00168 1.96878 A26 1.93238 -0.00001 0.00000 -0.01453 -0.01221 1.92017 A27 1.86432 -0.00007 0.00000 0.01307 0.01464 1.87896 A28 1.94130 -0.00001 0.00000 -0.00443 -0.00293 1.93837 A29 1.90704 0.00002 0.00000 0.00492 0.00699 1.91404 A30 1.84586 0.00001 0.00000 -0.00698 -0.00787 1.83799 A31 1.90714 0.00015 0.00000 0.00254 0.00265 1.90979 A32 1.87463 -0.00018 0.00000 -0.01047 -0.01329 1.86135 A33 1.56054 0.00010 0.00000 0.03159 0.03272 1.59326 A34 1.72735 0.00003 0.00000 -0.04179 -0.04089 1.68645 A35 2.20896 0.00011 0.00000 -0.00163 -0.00224 2.20673 A36 1.87552 -0.00014 0.00000 -0.01144 -0.01119 1.86433 A37 2.08950 0.00006 0.00000 0.02146 0.02183 2.11133 A38 1.86367 0.00018 0.00000 0.01515 0.01232 1.87599 A39 1.57474 -0.00010 0.00000 -0.03319 -0.03190 1.54284 A40 1.69205 -0.00014 0.00000 0.03397 0.03464 1.72669 A41 2.21156 -0.00002 0.00000 0.00517 0.00456 2.21612 A42 1.87622 0.00024 0.00000 0.01435 0.01471 1.89093 A43 2.09989 -0.00020 0.00000 -0.02551 -0.02519 2.07469 A44 1.87623 -0.00007 0.00000 -0.00030 -0.00070 1.87553 A45 2.12705 0.00004 0.00000 -0.00335 -0.00315 2.12390 A46 2.27985 0.00003 0.00000 0.00362 0.00383 2.28368 A47 1.87571 -0.00018 0.00000 -0.00843 -0.00887 1.86684 A48 2.12333 0.00015 0.00000 0.00679 0.00700 2.13033 A49 2.28412 0.00003 0.00000 0.00169 0.00189 2.28602 D1 -2.96466 0.00001 0.00000 0.02617 0.02583 -2.93883 D2 0.61669 -0.00001 0.00000 -0.02520 -0.02629 0.59039 D3 -1.13203 0.00011 0.00000 0.02786 0.02871 -1.10331 D4 -0.07124 -0.00002 0.00000 0.02479 0.02444 -0.04680 D5 -2.77309 -0.00004 0.00000 -0.02659 -0.02768 -2.80076 D6 1.76139 0.00009 0.00000 0.02647 0.02733 1.78872 D7 0.02147 -0.00007 0.00000 -0.05681 -0.05704 -0.03557 D8 2.90098 -0.00001 0.00000 -0.00985 -0.01010 2.89088 D9 -2.87306 -0.00004 0.00000 -0.05380 -0.05402 -2.92708 D10 0.00645 0.00002 0.00000 -0.00684 -0.00708 -0.00063 D11 -0.62422 0.00008 0.00000 0.16496 0.16463 -0.45959 D12 -2.81117 0.00006 0.00000 0.17604 0.17665 -2.63452 D13 1.47033 0.00010 0.00000 0.18439 0.18415 1.65448 D14 2.94758 0.00005 0.00000 0.11464 0.11391 3.06149 D15 0.76063 0.00002 0.00000 0.12572 0.12593 0.88656 D16 -1.24106 0.00006 0.00000 0.13408 0.13343 -1.10763 D17 1.17139 -0.00001 0.00000 0.12244 0.12135 1.29273 D18 -1.01557 -0.00003 0.00000 0.13352 0.13337 -0.88220 D19 -3.01726 0.00001 0.00000 0.14187 0.14087 -2.87639 D20 0.94147 0.00000 0.00000 0.08454 0.08546 1.02692 D21 -3.09503 -0.00002 0.00000 0.08089 0.08091 -3.01413 D22 -0.99025 -0.00025 0.00000 0.05294 0.05279 -0.93746 D23 3.05940 0.00012 0.00000 0.08558 0.08663 -3.13715 D24 -0.97709 0.00010 0.00000 0.08193 0.08208 -0.89501 D25 1.12769 -0.00013 0.00000 0.05398 0.05397 1.18165 D26 -1.16553 0.00017 0.00000 0.08197 0.08431 -1.08122 D27 1.08116 0.00015 0.00000 0.07832 0.07976 1.16092 D28 -3.09725 -0.00008 0.00000 0.05038 0.05164 -3.04560 D29 2.96890 0.00000 0.00000 0.02022 0.01993 2.98883 D30 0.09020 -0.00008 0.00000 -0.02730 -0.02749 0.06271 D31 -0.61958 0.00002 0.00000 0.00266 0.00345 -0.61613 D32 2.78491 -0.00006 0.00000 -0.04486 -0.04397 2.74094 D33 1.13210 0.00004 0.00000 0.02815 0.02692 1.15902 D34 -1.74660 -0.00004 0.00000 -0.01937 -0.02050 -1.76710 D35 2.72803 0.00005 0.00000 0.14966 0.14873 2.87675 D36 -1.55453 -0.00004 0.00000 0.14445 0.14432 -1.41021 D37 0.54666 -0.00002 0.00000 0.13420 0.13373 0.68039 D38 -0.84928 0.00006 0.00000 0.12798 0.12747 -0.72181 D39 1.15135 -0.00003 0.00000 0.12278 0.12306 1.27441 D40 -3.03064 -0.00001 0.00000 0.11253 0.11247 -2.91817 D41 0.93145 0.00005 0.00000 0.12913 0.12913 1.06058 D42 2.93208 -0.00004 0.00000 0.12392 0.12473 3.05681 D43 -1.24991 -0.00002 0.00000 0.11367 0.11414 -1.13577 D44 -1.02768 0.00027 0.00000 0.10104 0.10012 -0.92756 D45 3.01452 0.00016 0.00000 0.09288 0.09289 3.10741 D46 0.91978 0.00007 0.00000 0.06882 0.06906 0.98884 D47 3.13844 0.00023 0.00000 0.10455 0.10335 -3.04139 D48 0.89746 0.00012 0.00000 0.09638 0.09612 0.99358 D49 -1.19729 0.00004 0.00000 0.07233 0.07229 -1.12500 D50 1.08746 0.00015 0.00000 0.08500 0.08268 1.17014 D51 -1.15353 0.00004 0.00000 0.07683 0.07546 -1.07807 D52 3.03492 -0.00004 0.00000 0.05278 0.05162 3.08654 D53 0.05407 -0.00008 0.00000 -0.20176 -0.20200 -0.14793 D54 2.23617 -0.00006 0.00000 -0.21834 -0.21916 2.01702 D55 -2.01567 -0.00005 0.00000 -0.22645 -0.22626 -2.24192 D56 -2.11912 -0.00012 0.00000 -0.22377 -0.22333 -2.34245 D57 0.06298 -0.00009 0.00000 -0.24034 -0.24049 -0.17751 D58 2.09433 -0.00008 0.00000 -0.24846 -0.24759 1.84674 D59 2.13482 -0.00015 0.00000 -0.22525 -0.22579 1.90903 D60 -1.96627 -0.00013 0.00000 -0.24183 -0.24295 -2.20922 D61 0.06508 -0.00012 0.00000 -0.24994 -0.25005 -0.18497 D62 -0.15404 -0.00003 0.00000 -0.01974 -0.01945 -0.17350 D63 2.99718 0.00000 0.00000 -0.01773 -0.01733 2.97985 D64 0.15666 0.00003 0.00000 0.01683 0.01641 0.17307 D65 -2.99185 0.00006 0.00000 0.02332 0.02278 -2.96907 D66 0.04792 -0.00009 0.00000 -0.10863 -0.10847 -0.06055 D67 -1.75497 -0.00009 0.00000 -0.07939 -0.07823 -1.83320 D68 1.84827 -0.00008 0.00000 -0.05923 -0.05845 1.78982 D69 1.83967 -0.00006 0.00000 -0.07587 -0.07687 1.76280 D70 0.03678 -0.00006 0.00000 -0.04663 -0.04664 -0.00985 D71 -2.64316 -0.00005 0.00000 -0.02648 -0.02686 -2.67002 D72 -1.79617 0.00001 0.00000 -0.05246 -0.05310 -1.84927 D73 2.68412 0.00001 0.00000 -0.02322 -0.02287 2.66126 D74 0.00418 0.00002 0.00000 -0.00307 -0.00309 0.00109 D75 -1.85605 0.00022 0.00000 0.04480 0.04589 -1.81016 D76 1.27476 0.00019 0.00000 0.04249 0.04345 1.31821 D77 0.09069 -0.00001 0.00000 0.01331 0.01304 0.10373 D78 -3.06167 -0.00004 0.00000 0.01100 0.01059 -3.05108 D79 2.77811 0.00007 0.00000 0.02794 0.02788 2.80599 D80 -0.37426 0.00004 0.00000 0.02563 0.02543 -0.34882 D81 1.82394 0.00017 0.00000 0.02423 0.02298 1.84692 D82 -1.30986 0.00013 0.00000 0.01690 0.01581 -1.29405 D83 -0.09736 -0.00003 0.00000 -0.00851 -0.00827 -0.10563 D84 3.05202 -0.00007 0.00000 -0.01584 -0.01544 3.03658 D85 -2.81252 -0.00007 0.00000 0.00137 0.00142 -2.81109 D86 0.33686 -0.00010 0.00000 -0.00596 -0.00574 0.33112 Item Value Threshold Converged? Maximum Force 0.000427 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.415558 0.001800 NO RMS Displacement 0.088626 0.001200 NO Predicted change in Energy=-6.431313D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.197386 -2.451326 0.139882 2 6 0 -0.846939 -2.622305 0.390698 3 6 0 -1.851263 -0.079588 0.202185 4 6 0 -2.709723 -1.152495 0.021251 5 1 0 -2.792273 -3.297749 -0.190315 6 1 0 -3.699795 -0.994855 -0.400916 7 1 0 -2.208543 0.920623 -0.029502 8 1 0 -0.411315 -3.613469 0.295123 9 6 0 -0.747848 -0.202855 1.228760 10 1 0 0.007219 0.577793 1.092545 11 1 0 -1.213058 0.001726 2.202381 12 6 0 -0.100066 -1.621174 1.251312 13 1 0 0.951900 -1.578276 0.949285 14 1 0 -0.091044 -2.006968 2.279209 15 8 0 -1.805890 -1.649156 -3.042775 16 6 0 -0.504771 -0.365035 -1.601321 17 6 0 -0.041162 -1.679936 -1.549871 18 1 0 0.057044 0.523467 -1.353014 19 1 0 0.948186 -2.010158 -1.263550 20 6 0 -1.577845 -0.328258 -2.623497 21 8 0 -2.206749 0.592484 -3.069110 22 6 0 -0.804680 -2.480371 -2.527629 23 8 0 -0.677192 -3.620780 -2.883155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384142 0.000000 3 C 2.397671 2.740368 0.000000 4 C 1.401259 2.401416 1.385936 0.000000 5 H 1.085979 2.139655 3.375813 2.157241 0.000000 6 H 2.161250 3.378466 2.149073 1.087804 2.484204 7 H 3.376219 3.818753 1.087084 2.133442 4.261603 8 H 2.136522 1.086880 3.817119 3.378473 2.450366 9 C 2.888328 2.562402 1.512143 2.491756 3.971374 10 H 3.865671 3.385676 2.163064 3.394604 4.950021 11 H 3.352651 3.209639 2.101119 2.886097 4.370978 12 C 2.514594 1.516820 2.558094 2.922845 3.483845 13 H 3.366802 2.153565 3.265264 3.801319 4.274823 14 H 3.034939 2.125204 3.335745 3.561738 3.880889 15 O 3.305457 3.695313 3.604908 3.232931 3.439090 16 C 3.201459 3.029931 2.268734 2.848622 3.977991 17 C 2.845982 2.302855 2.984506 3.141312 3.469053 18 H 4.020023 3.708584 2.534552 3.514606 4.906339 19 H 3.472589 2.516691 3.703025 3.970718 4.098873 20 C 3.539422 3.857751 2.849749 2.992525 4.026548 21 O 4.422951 4.914694 3.358484 3.584448 4.874855 22 C 3.009334 2.922082 3.782986 3.448077 3.175165 23 O 3.580135 3.426934 4.841260 4.319629 3.439376 6 7 8 9 10 6 H 0.000000 7 H 2.455776 0.000000 8 H 4.260952 4.888088 0.000000 9 C 3.463683 2.231380 3.552072 0.000000 10 H 4.294834 2.507214 4.286925 1.094574 0.000000 11 H 3.735531 2.610874 4.165340 1.098276 1.747187 12 C 4.010010 3.542159 2.231684 1.559409 2.207299 13 H 4.878698 4.146194 2.535408 2.204321 2.358300 14 H 4.607659 4.287743 2.572939 2.188528 2.845841 15 O 3.315781 3.980667 4.116421 4.632197 5.034634 16 C 3.470709 2.650730 3.762652 2.845127 2.899651 17 C 3.895514 3.711061 2.698067 3.225207 3.475923 18 H 4.162407 2.653734 4.477717 2.800170 2.446670 19 H 4.835153 4.480769 2.616928 3.514895 3.624099 20 C 3.144342 2.947252 4.546619 3.942652 4.140329 21 O 3.445010 3.057269 5.677296 4.607889 4.713941 22 C 3.887333 4.447273 3.067014 4.393264 4.808036 23 O 4.710957 5.577877 3.189388 5.347434 5.822596 11 12 13 14 15 11 H 0.000000 12 C 2.185655 0.000000 13 H 2.958665 1.095306 0.000000 14 H 2.302101 1.097948 1.743619 0.000000 15 O 5.530689 4.620585 4.852522 5.602877 0.000000 16 C 3.886429 3.143118 3.177961 4.233866 2.328017 17 C 4.275596 2.802419 2.691149 3.843343 2.311704 18 H 3.811326 3.377378 3.243250 4.429229 3.323568 19 H 4.553167 2.752213 2.254590 3.692039 3.298620 20 C 4.850881 4.343916 4.552683 5.391212 1.404482 21 O 5.396761 5.291922 5.553085 6.311725 2.277353 22 C 5.357292 3.938922 3.998535 4.882528 1.399541 23 O 6.266768 4.628750 4.638250 5.440401 2.277440 16 17 18 19 20 16 C 0.000000 17 C 1.395186 0.000000 18 H 1.080152 2.214358 0.000000 19 H 2.220721 1.081589 2.687265 0.000000 20 C 1.482458 2.311082 2.238844 3.325519 0.000000 21 O 2.442944 3.487370 2.841567 4.470728 1.200774 22 C 2.328656 1.476370 3.338462 2.211682 2.288791 23 O 3.503241 2.439069 4.478304 2.803405 3.423346 21 22 23 21 O 0.000000 22 C 3.420737 0.000000 23 O 4.486169 1.201326 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 0.983673 -0.747895 1.438906 2 6 0 1.365201 -1.378574 0.267356 3 6 0 1.275271 1.359525 0.333204 4 6 0 0.915679 0.651390 1.469011 5 1 0 0.523223 -1.327221 2.233713 6 1 0 0.402500 1.153492 2.286237 7 1 0 1.087928 2.429929 0.303377 8 1 0 1.237562 -2.454273 0.178532 9 6 0 2.402386 0.827255 -0.522878 10 1 0 2.412827 1.308604 -1.505877 11 1 0 3.332988 1.139562 -0.030278 12 6 0 2.380238 -0.726632 -0.652108 13 1 0 2.198901 -1.032903 -1.687970 14 1 0 3.368348 -1.132620 -0.398529 15 8 0 -2.061971 -0.002320 0.392858 16 6 0 -0.388243 0.703670 -1.063123 17 6 0 -0.393411 -0.691454 -1.051087 18 1 0 -0.009112 1.337021 -1.851700 19 1 0 -0.028889 -1.350064 -1.827742 20 6 0 -1.514709 1.144186 -0.205974 21 8 0 -1.949985 2.240938 0.016575 22 6 0 -1.510053 -1.144587 -0.198181 23 8 0 -1.940853 -2.245222 0.016753 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2219005 0.8451895 0.6450218 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.7752419077 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.30D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Endo\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999828 -0.017981 -0.002430 -0.003963 Ang= -2.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682706939 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0092 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 -0.002986671 -0.003696576 -0.001301963 2 6 0.003503541 0.003704976 0.000911744 3 6 -0.000851535 0.002094061 0.000452734 4 6 -0.004755670 0.001572662 0.000787805 5 1 -0.000703063 -0.000194123 -0.000747127 6 1 0.001058079 -0.000666972 -0.000655009 7 1 0.000564620 0.000539747 0.000434076 8 1 0.000384183 -0.000182873 0.000495251 9 6 0.000853247 -0.000797531 0.000825736 10 1 0.000667593 -0.000313768 -0.000653800 11 1 0.000600333 -0.000360531 0.000470974 12 6 0.001259126 0.000012243 -0.000129544 13 1 0.000240904 0.000135268 0.000676238 14 1 -0.000903053 0.000419448 0.000198279 15 8 -0.000829411 0.001851685 -0.001165729 16 6 -0.001083646 -0.008810736 -0.001868088 17 6 0.005123162 0.000458199 -0.001451305 18 1 -0.000385999 0.001351690 0.000436304 19 1 0.000152282 0.000941397 0.000986555 20 6 0.000016651 -0.001881242 0.000872310 21 8 -0.000147920 0.000518896 -0.000330935 22 6 -0.001456355 0.004131755 0.000696920 23 8 -0.000320397 -0.000827675 0.000058573 ------------------------------------------------------------------- Cartesian Forces: Max 0.008810736 RMS 0.001860708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004521778 RMS 0.000843290 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 19 20 22 23 28 29 30 33 35 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 --- -0.03235 0.00111 0.00239 0.00710 0.01105 Eigenvalues --- 0.01274 0.01420 0.01813 0.02048 0.02233 Eigenvalues --- 0.02648 0.02808 0.03224 0.03299 0.03550 Eigenvalues --- 0.03758 0.03880 0.03996 0.04082 0.04232 Eigenvalues --- 0.04391 0.04484 0.04860 0.05060 0.06182 Eigenvalues --- 0.06694 0.06843 0.07250 0.07825 0.08527 Eigenvalues --- 0.09346 0.10078 0.10635 0.11556 0.11654 Eigenvalues --- 0.12477 0.15365 0.17597 0.19141 0.20662 Eigenvalues --- 0.21638 0.22844 0.23580 0.25418 0.25953 Eigenvalues --- 0.27160 0.28362 0.28541 0.28797 0.28888 Eigenvalues --- 0.29029 0.29268 0.29323 0.29400 0.29580 Eigenvalues --- 0.29810 0.29986 0.30677 0.35338 0.36318 Eigenvalues --- 0.38648 0.75237 0.76326 Eigenvectors required to have negative eigenvalues: R6 R10 D71 D5 D32 1 -0.58262 -0.54625 0.15843 0.14655 -0.14222 D2 D79 D31 D11 D80 1 0.12845 -0.12667 -0.12535 -0.11880 -0.11793 RFO step: Lambda0=9.103041964D-05 Lambda=-1.16780069D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02700590 RMS(Int)= 0.00060009 Iteration 2 RMS(Cart)= 0.00070126 RMS(Int)= 0.00015055 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00015055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61565 0.00452 0.00000 0.01546 0.01557 2.63122 R2 2.64800 0.00181 0.00000 0.00339 0.00352 2.65152 R3 2.05220 0.00077 0.00000 0.00149 0.00149 2.05369 R4 2.05391 0.00028 0.00000 0.00141 0.00141 2.05531 R5 2.86637 0.00009 0.00000 -0.00222 -0.00226 2.86412 R6 4.35177 0.00077 0.00000 -0.06974 -0.06977 4.28199 R7 2.61904 0.00233 0.00000 0.01108 0.01110 2.63014 R8 2.05429 0.00022 0.00000 0.00067 0.00067 2.05496 R9 2.85754 0.00213 0.00000 0.00627 0.00628 2.86381 R10 4.28729 0.00125 0.00000 0.00098 0.00096 4.28825 R11 2.05565 -0.00080 0.00000 -0.00264 -0.00264 2.05301 R12 2.06844 0.00031 0.00000 0.00086 0.00086 2.06931 R13 2.07544 0.00010 0.00000 -0.00026 -0.00026 2.07519 R14 2.94686 -0.00114 0.00000 -0.00414 -0.00420 2.94265 R15 2.06983 0.00004 0.00000 -0.00003 -0.00003 2.06980 R16 2.07482 0.00003 0.00000 0.00003 0.00003 2.07485 R17 2.65409 -0.00238 0.00000 -0.00842 -0.00843 2.64566 R18 2.64475 0.00061 0.00000 0.00121 0.00119 2.64593 R19 2.63652 -0.00349 0.00000 -0.00249 -0.00255 2.63397 R20 2.04119 0.00101 0.00000 0.00349 0.00349 2.04468 R21 2.80144 -0.00023 0.00000 -0.00615 -0.00614 2.79530 R22 2.04391 0.00012 0.00000 0.00015 0.00015 2.04405 R23 2.78994 0.00016 0.00000 0.00661 0.00660 2.79654 R24 2.26913 0.00060 0.00000 0.00186 0.00186 2.27099 R25 2.27018 0.00073 0.00000 0.00065 0.00065 2.27082 A1 2.07895 -0.00088 0.00000 -0.00972 -0.00971 2.06924 A2 2.08664 0.00093 0.00000 0.00797 0.00792 2.09457 A3 2.09026 -0.00005 0.00000 0.00135 0.00139 2.09165 A4 2.08032 -0.00069 0.00000 -0.00509 -0.00523 2.07509 A5 2.09635 0.00107 0.00000 -0.00198 -0.00281 2.09354 A6 1.70938 0.00004 0.00000 0.01396 0.01399 1.72337 A7 2.04253 -0.00044 0.00000 -0.00857 -0.00859 2.03394 A8 1.73031 -0.00006 0.00000 -0.00585 -0.00574 1.72457 A9 1.60654 0.00024 0.00000 0.03328 0.03322 1.63976 A10 2.07245 -0.00028 0.00000 0.00536 0.00543 2.07788 A11 2.06861 0.00078 0.00000 0.01017 0.00985 2.07846 A12 1.73801 -0.00020 0.00000 -0.00894 -0.00876 1.72926 A13 2.04825 -0.00031 0.00000 -0.00914 -0.00901 2.03924 A14 1.71267 0.00058 0.00000 0.00754 0.00748 1.72015 A15 1.66729 -0.00081 0.00000 -0.01292 -0.01298 1.65431 A16 2.07148 -0.00114 0.00000 -0.00358 -0.00379 2.06770 A17 2.09434 0.00003 0.00000 -0.00285 -0.00292 2.09142 A18 2.09698 0.00098 0.00000 0.00124 0.00120 2.09818 A19 1.93986 0.00022 0.00000 -0.00608 -0.00591 1.93396 A20 1.85205 0.00004 0.00000 0.00992 0.01022 1.86227 A21 1.96826 0.00060 0.00000 0.00082 0.00005 1.96831 A22 1.84384 0.00029 0.00000 0.00288 0.00278 1.84662 A23 1.94326 -0.00093 0.00000 -0.00358 -0.00329 1.93997 A24 1.90981 -0.00020 0.00000 -0.00313 -0.00301 1.90680 A25 1.96878 -0.00028 0.00000 0.00032 -0.00051 1.96827 A26 1.92017 0.00014 0.00000 0.00554 0.00588 1.92605 A27 1.87896 0.00047 0.00000 -0.00649 -0.00634 1.87262 A28 1.93837 -0.00002 0.00000 0.00152 0.00170 1.94007 A29 1.91404 -0.00033 0.00000 -0.00608 -0.00581 1.90823 A30 1.83799 0.00005 0.00000 0.00513 0.00503 1.84301 A31 1.90979 -0.00159 0.00000 -0.00275 -0.00282 1.90697 A32 1.86135 0.00136 0.00000 0.01324 0.01303 1.87437 A33 1.59326 -0.00080 0.00000 -0.01946 -0.01942 1.57384 A34 1.68645 -0.00067 0.00000 0.00502 0.00488 1.69133 A35 2.20673 -0.00071 0.00000 0.00221 0.00223 2.20895 A36 1.86433 0.00147 0.00000 0.01349 0.01349 1.87782 A37 2.11133 -0.00073 0.00000 -0.01481 -0.01483 2.09649 A38 1.87599 -0.00053 0.00000 -0.00999 -0.01019 1.86580 A39 1.54284 0.00004 0.00000 0.01974 0.01978 1.56262 A40 1.72669 0.00059 0.00000 -0.00131 -0.00145 1.72524 A41 2.21612 0.00003 0.00000 -0.00514 -0.00513 2.21099 A42 1.89093 -0.00162 0.00000 -0.01653 -0.01650 1.87444 A43 2.07469 0.00168 0.00000 0.01829 0.01820 2.09290 A44 1.87553 0.00041 0.00000 -0.00116 -0.00118 1.87434 A45 2.12390 -0.00014 0.00000 0.00180 0.00181 2.12571 A46 2.28368 -0.00027 0.00000 -0.00057 -0.00057 2.28311 A47 1.86684 0.00135 0.00000 0.00934 0.00929 1.87613 A48 2.13033 -0.00081 0.00000 -0.00477 -0.00476 2.12557 A49 2.28602 -0.00054 0.00000 -0.00457 -0.00456 2.28146 D1 -2.93883 -0.00035 0.00000 -0.02552 -0.02567 -2.96450 D2 0.59039 -0.00007 0.00000 0.02175 0.02154 0.61193 D3 -1.10331 -0.00061 0.00000 -0.02534 -0.02543 -1.12875 D4 -0.04680 -0.00034 0.00000 -0.02715 -0.02725 -0.07405 D5 -2.80076 -0.00006 0.00000 0.02012 0.01995 -2.78081 D6 1.78872 -0.00059 0.00000 -0.02698 -0.02702 1.76170 D7 -0.03557 0.00041 0.00000 0.01906 0.01889 -0.01668 D8 2.89088 -0.00015 0.00000 -0.00781 -0.00785 2.88303 D9 -2.92708 0.00025 0.00000 0.01974 0.01953 -2.90755 D10 -0.00063 -0.00031 0.00000 -0.00713 -0.00722 -0.00785 D11 -0.45959 -0.00038 0.00000 -0.07273 -0.07276 -0.53235 D12 -2.63452 -0.00025 0.00000 -0.07918 -0.07913 -2.71364 D13 1.65448 -0.00064 0.00000 -0.08457 -0.08461 1.56987 D14 3.06149 -0.00004 0.00000 -0.02716 -0.02732 3.03417 D15 0.88656 0.00009 0.00000 -0.03362 -0.03368 0.85288 D16 -1.10763 -0.00030 0.00000 -0.03900 -0.03917 -1.14680 D17 1.29273 -0.00003 0.00000 -0.03691 -0.03696 1.25578 D18 -0.88220 0.00010 0.00000 -0.04336 -0.04332 -0.92552 D19 -2.87639 -0.00029 0.00000 -0.04875 -0.04881 -2.92519 D20 1.02692 0.00053 0.00000 -0.00923 -0.00905 1.01788 D21 -3.01413 0.00046 0.00000 -0.00937 -0.00928 -3.02340 D22 -0.93746 0.00221 0.00000 0.01233 0.01245 -0.92501 D23 -3.13715 -0.00020 0.00000 -0.01227 -0.01223 3.13381 D24 -0.89501 -0.00027 0.00000 -0.01241 -0.01246 -0.90747 D25 1.18165 0.00148 0.00000 0.00929 0.00927 1.19092 D26 -1.08122 -0.00061 0.00000 -0.01507 -0.01499 -1.09621 D27 1.16092 -0.00067 0.00000 -0.01521 -0.01522 1.14570 D28 -3.04560 0.00107 0.00000 0.00650 0.00651 -3.03910 D29 2.98883 -0.00014 0.00000 -0.01964 -0.01968 2.96915 D30 0.06271 0.00054 0.00000 0.00779 0.00770 0.07041 D31 -0.61613 0.00022 0.00000 -0.00728 -0.00717 -0.62330 D32 2.74094 0.00090 0.00000 0.02014 0.02021 2.76114 D33 1.15902 -0.00062 0.00000 -0.02481 -0.02488 1.13414 D34 -1.76710 0.00006 0.00000 0.00261 0.00250 -1.76460 D35 2.87675 -0.00040 0.00000 -0.05192 -0.05203 2.82473 D36 -1.41021 0.00008 0.00000 -0.04600 -0.04601 -1.45622 D37 0.68039 0.00020 0.00000 -0.04293 -0.04301 0.63738 D38 -0.72181 -0.00004 0.00000 -0.03599 -0.03611 -0.75792 D39 1.27441 0.00044 0.00000 -0.03007 -0.03009 1.24432 D40 -2.91817 0.00056 0.00000 -0.02700 -0.02709 -2.94526 D41 1.06058 0.00012 0.00000 -0.03638 -0.03644 1.02414 D42 3.05681 0.00060 0.00000 -0.03046 -0.03042 3.02639 D43 -1.13577 0.00072 0.00000 -0.02739 -0.02743 -1.16320 D44 -0.92756 -0.00144 0.00000 -0.02098 -0.02106 -0.94862 D45 3.10741 -0.00071 0.00000 -0.01911 -0.01905 3.08836 D46 0.98884 0.00021 0.00000 -0.00170 -0.00164 0.98720 D47 -3.04139 -0.00125 0.00000 -0.02634 -0.02648 -3.06787 D48 0.99358 -0.00053 0.00000 -0.02447 -0.02447 0.96911 D49 -1.12500 0.00039 0.00000 -0.00706 -0.00706 -1.13206 D50 1.17014 -0.00087 0.00000 -0.01558 -0.01579 1.15435 D51 -1.07807 -0.00015 0.00000 -0.01371 -0.01378 -1.09185 D52 3.08654 0.00078 0.00000 0.00371 0.00363 3.09016 D53 -0.14793 0.00040 0.00000 0.07753 0.07742 -0.07050 D54 2.01702 0.00035 0.00000 0.08625 0.08612 2.10313 D55 -2.24192 0.00021 0.00000 0.08974 0.08974 -2.15219 D56 -2.34245 0.00037 0.00000 0.08788 0.08787 -2.25458 D57 -0.17751 0.00033 0.00000 0.09660 0.09656 -0.08095 D58 1.84674 0.00018 0.00000 0.10009 0.10019 1.94692 D59 1.90903 0.00068 0.00000 0.08837 0.08824 1.99726 D60 -2.20922 0.00064 0.00000 0.09709 0.09693 -2.11229 D61 -0.18497 0.00049 0.00000 0.10058 0.10055 -0.08442 D62 -0.17350 0.00015 0.00000 0.01045 0.01042 -0.16308 D63 2.97985 -0.00009 0.00000 0.00481 0.00481 2.98466 D64 0.17307 -0.00024 0.00000 -0.01342 -0.01349 0.15958 D65 -2.96907 -0.00035 0.00000 -0.01923 -0.01929 -2.98836 D66 -0.06055 0.00017 0.00000 0.02129 0.02132 -0.03923 D67 -1.83320 0.00055 0.00000 0.00563 0.00579 -1.82741 D68 1.78982 -0.00007 0.00000 0.00847 0.00859 1.79841 D69 1.76280 -0.00010 0.00000 0.00744 0.00733 1.77013 D70 -0.00985 0.00027 0.00000 -0.00823 -0.00820 -0.01805 D71 -2.67002 -0.00034 0.00000 -0.00539 -0.00540 -2.67541 D72 -1.84927 -0.00015 0.00000 0.00572 0.00563 -1.84365 D73 2.66126 0.00023 0.00000 -0.00995 -0.00990 2.65136 D74 0.00109 -0.00039 0.00000 -0.00711 -0.00710 -0.00600 D75 -1.81016 -0.00120 0.00000 -0.02025 -0.02017 -1.83033 D76 1.31821 -0.00092 0.00000 -0.01390 -0.01385 1.30436 D77 0.10373 0.00036 0.00000 -0.00115 -0.00111 0.10262 D78 -3.05108 0.00064 0.00000 0.00521 0.00520 -3.04587 D79 2.80599 0.00027 0.00000 0.00221 0.00219 2.80818 D80 -0.34882 0.00055 0.00000 0.00856 0.00851 -0.34031 D81 1.84692 -0.00045 0.00000 -0.00353 -0.00361 1.84331 D82 -1.29405 -0.00033 0.00000 0.00299 0.00289 -1.29116 D83 -0.10563 0.00037 0.00000 0.01297 0.01295 -0.09268 D84 3.03658 0.00049 0.00000 0.01949 0.01945 3.05603 D85 -2.81109 0.00024 0.00000 0.02201 0.02212 -2.78897 D86 0.33112 0.00036 0.00000 0.02853 0.02862 0.35974 Item Value Threshold Converged? Maximum Force 0.004522 0.000450 NO RMS Force 0.000843 0.000300 NO Maximum Displacement 0.156053 0.001800 NO RMS Displacement 0.026980 0.001200 NO Predicted change in Energy=-6.185318D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.195031 -2.452146 0.117628 2 6 0 -0.833134 -2.606699 0.362731 3 6 0 -1.854123 -0.076751 0.212758 4 6 0 -2.717655 -1.152919 0.030267 5 1 0 -2.783831 -3.296475 -0.230921 6 1 0 -3.706042 -0.995301 -0.392253 7 1 0 -2.206910 0.927248 -0.010958 8 1 0 -0.390813 -3.595677 0.266794 9 6 0 -0.728718 -0.197857 1.220442 10 1 0 0.040370 0.559874 1.037574 11 1 0 -1.157372 0.042050 2.202589 12 6 0 -0.110662 -1.626437 1.265085 13 1 0 0.957508 -1.602765 1.024023 14 1 0 -0.173623 -2.017902 2.288960 15 8 0 -1.805722 -1.656782 -3.045640 16 6 0 -0.519924 -0.377151 -1.598079 17 6 0 -0.032805 -1.682011 -1.544853 18 1 0 0.024403 0.524657 -1.350750 19 1 0 0.965864 -1.987920 -1.263638 20 6 0 -1.591906 -0.341344 -2.616723 21 8 0 -2.226328 0.579315 -3.057308 22 6 0 -0.801005 -2.481415 -2.525067 23 8 0 -0.675735 -3.624254 -2.874686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392382 0.000000 3 C 2.401618 2.732315 0.000000 4 C 1.403124 2.403212 1.391808 0.000000 5 H 1.086767 2.152541 3.380508 2.160423 0.000000 6 H 2.159983 3.379379 2.153921 1.086405 2.484332 7 H 3.381860 3.809946 1.087438 2.142349 4.268613 8 H 2.141288 1.087625 3.811435 3.381893 2.462473 9 C 2.906560 2.559118 1.515464 2.506897 3.991413 10 H 3.862069 3.353446 2.162109 3.399269 4.945363 11 H 3.412450 3.241308 2.111636 2.929406 4.439942 12 C 2.518540 1.515625 2.559018 2.923253 3.488967 13 H 3.388436 2.156754 3.300324 3.833632 4.294316 14 H 2.998223 2.119432 3.301933 3.510269 3.846782 15 O 3.284878 3.669504 3.621601 3.247569 3.401166 16 C 3.171000 2.985592 2.269242 2.843124 3.939143 17 C 2.834109 2.265933 2.997208 3.157429 3.449791 18 H 3.992916 3.671073 2.516964 3.498622 4.872499 19 H 3.480612 2.502870 3.712767 3.992459 4.103539 20 C 3.506554 3.818994 2.853897 2.988733 3.980645 21 O 4.389869 4.877329 3.355933 3.574235 4.829184 22 C 2.987977 2.890694 3.793040 3.459506 3.139909 23 O 3.554721 3.397214 4.848266 4.326163 3.397205 6 7 8 9 10 6 H 0.000000 7 H 2.467585 0.000000 8 H 4.264626 4.881824 0.000000 9 C 3.478673 2.228736 3.545250 0.000000 10 H 4.300997 2.506921 4.248367 1.095031 0.000000 11 H 3.782198 2.604784 4.191416 1.098141 1.749282 12 C 4.008972 3.541730 2.225528 1.557185 2.203299 13 H 4.911573 4.181590 2.522511 2.203566 2.349113 14 H 4.551109 4.254149 2.574043 2.182297 2.873445 15 O 3.330050 4.005928 4.090659 4.635499 4.999425 16 C 3.462293 2.658258 3.722006 2.831926 2.852825 17 C 3.910591 3.726634 2.659390 3.214633 3.420575 18 H 4.140678 2.633606 4.445898 2.774932 2.388637 19 H 4.855029 4.487082 2.601476 3.499512 3.555751 20 C 3.137753 2.962696 4.510873 3.935673 4.102488 21 O 3.430960 3.066216 5.643520 4.598475 4.680423 22 C 3.898291 4.462768 3.033863 4.387334 4.759177 23 O 4.717693 5.591208 3.154504 5.339763 5.772825 11 12 13 14 15 11 H 0.000000 12 C 2.181368 0.000000 13 H 2.926970 1.095289 0.000000 14 H 2.284431 1.097965 1.746958 0.000000 15 O 5.554304 4.632115 4.919401 5.590358 0.000000 16 C 3.876487 3.150543 3.249670 4.233327 2.320811 17 C 4.275554 2.811566 2.754292 3.851075 2.322978 18 H 3.775675 3.389402 3.322071 4.444245 3.313712 19 H 4.543527 2.772006 2.319872 3.730989 3.311627 20 C 4.854028 4.349021 4.620144 5.374765 1.400023 21 O 5.394241 5.293814 5.617432 6.288220 2.275341 22 C 5.370811 3.946241 4.057146 4.876813 1.400168 23 O 6.281121 4.631229 4.685491 5.430996 2.275311 16 17 18 19 20 16 C 0.000000 17 C 1.393835 0.000000 18 H 1.081999 2.215927 0.000000 19 H 2.216753 1.081667 2.684582 0.000000 20 C 1.479211 2.318855 2.228251 3.329301 0.000000 21 O 2.440490 3.494660 2.825087 4.471916 1.201756 22 C 2.316515 1.479864 3.331184 2.226335 2.283381 23 O 3.492518 2.440107 4.475046 2.822749 3.418101 21 22 23 21 O 0.000000 22 C 3.418024 0.000000 23 O 4.484159 1.201668 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 0.946018 -0.741646 1.444555 2 6 0 1.326544 -1.374689 0.264224 3 6 0 1.294599 1.356660 0.329490 4 6 0 0.919566 0.660896 1.475087 5 1 0 0.458453 -1.309023 2.232862 6 1 0 0.405457 1.174241 2.282827 7 1 0 1.125285 2.429884 0.284282 8 1 0 1.190906 -2.450329 0.177453 9 6 0 2.406390 0.802213 -0.538347 10 1 0 2.380325 1.250187 -1.537213 11 1 0 3.352280 1.131029 -0.087698 12 6 0 2.389441 -0.752775 -0.619288 13 1 0 2.272316 -1.093553 -1.653605 14 1 0 3.359941 -1.144637 -0.287470 15 8 0 -2.068317 0.013426 0.379623 16 6 0 -0.375735 0.692673 -1.055631 17 6 0 -0.387540 -0.701112 -1.055875 18 1 0 0.011936 1.334115 -1.836007 19 1 0 -0.025621 -1.350198 -1.841817 20 6 0 -1.500177 1.149122 -0.209847 21 8 0 -1.923133 2.253137 0.005737 22 6 0 -1.516116 -1.134191 -0.202203 23 8 0 -1.952203 -2.230891 0.023814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2243647 0.8477468 0.6467584 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3878753602 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.26D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Endo\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.003360 0.002317 0.004087 Ang= 0.66 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683308280 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0092 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 0.000246059 0.000115682 0.000550144 2 6 -0.000400204 0.000315422 -0.000581995 3 6 0.000025499 -0.000632735 0.000067647 4 6 0.000273536 0.000077819 0.000475640 5 1 0.000089245 0.000127425 -0.000183729 6 1 -0.000058685 -0.000009026 -0.000278189 7 1 -0.000010055 -0.000035660 0.000124110 8 1 -0.000011663 0.000057645 0.000025120 9 6 -0.000247523 0.000161215 -0.000217012 10 1 -0.000059419 0.000019326 -0.000277676 11 1 0.000176058 0.000189697 0.000031713 12 6 0.000181800 -0.000250336 -0.000065140 13 1 0.000052200 -0.000141735 0.000239448 14 1 -0.000171785 -0.000072013 -0.000079079 15 8 0.000172427 -0.000273179 0.000081756 16 6 -0.000035004 0.000772070 0.000397890 17 6 -0.000140444 -0.000212861 -0.000184796 18 1 -0.000177316 -0.000059027 -0.000146747 19 1 -0.000036130 0.000014769 0.000116093 20 6 0.000270880 0.000059234 -0.000075430 21 8 -0.000077036 -0.000026120 0.000082620 22 6 0.000017131 -0.000106135 -0.000127086 23 8 -0.000079573 -0.000091478 0.000024699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772070 RMS 0.000226125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000449334 RMS 0.000105184 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 18 19 23 24 25 26 27 28 30 33 34 35 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 --- -0.03181 0.00032 0.00320 0.00727 0.01117 Eigenvalues --- 0.01266 0.01418 0.01825 0.02034 0.02221 Eigenvalues --- 0.02645 0.02805 0.03226 0.03292 0.03566 Eigenvalues --- 0.03753 0.03881 0.04009 0.04089 0.04236 Eigenvalues --- 0.04392 0.04490 0.04858 0.05078 0.06225 Eigenvalues --- 0.06702 0.06844 0.07253 0.07847 0.08551 Eigenvalues --- 0.09359 0.10082 0.10648 0.11584 0.11676 Eigenvalues --- 0.12509 0.15389 0.17620 0.19202 0.20677 Eigenvalues --- 0.21656 0.22866 0.23619 0.25448 0.26002 Eigenvalues --- 0.27205 0.28367 0.28542 0.28803 0.28892 Eigenvalues --- 0.29032 0.29270 0.29328 0.29406 0.29584 Eigenvalues --- 0.29814 0.29991 0.30748 0.35467 0.36592 Eigenvalues --- 0.38824 0.75239 0.76327 Eigenvectors required to have negative eigenvalues: R6 R10 D71 D5 D32 1 0.59719 0.53551 -0.14726 -0.14642 0.14323 D2 D31 D11 R2 D79 1 -0.13004 0.12436 0.12113 0.11783 0.11293 RFO step: Lambda0=1.872431322D-07 Lambda=-3.50147371D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06726228 RMS(Int)= 0.00223723 Iteration 2 RMS(Cart)= 0.00300363 RMS(Int)= 0.00055474 Iteration 3 RMS(Cart)= 0.00000456 RMS(Int)= 0.00055473 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63122 -0.00045 0.00000 -0.00503 -0.00496 2.62626 R2 2.65152 -0.00025 0.00000 -0.00454 -0.00443 2.64709 R3 2.05369 -0.00009 0.00000 -0.00098 -0.00098 2.05272 R4 2.05531 -0.00006 0.00000 -0.00093 -0.00093 2.05439 R5 2.86412 -0.00014 0.00000 -0.00302 -0.00284 2.86127 R6 4.28199 -0.00017 0.00000 0.02718 0.02702 4.30901 R7 2.63014 -0.00036 0.00000 0.00076 0.00080 2.63093 R8 2.05496 -0.00006 0.00000 0.00018 0.00018 2.05514 R9 2.86381 -0.00035 0.00000 -0.00207 -0.00197 2.86184 R10 4.28825 -0.00008 0.00000 -0.05500 -0.05512 4.23312 R11 2.05301 0.00016 0.00000 0.00182 0.00182 2.05483 R12 2.06931 0.00001 0.00000 0.00084 0.00084 2.07015 R13 2.07519 0.00000 0.00000 -0.00059 -0.00059 2.07459 R14 2.94265 0.00021 0.00000 0.00437 0.00474 2.94740 R15 2.06980 -0.00001 0.00000 -0.00080 -0.00080 2.06900 R16 2.07485 -0.00003 0.00000 0.00036 0.00036 2.07521 R17 2.64566 0.00020 0.00000 -0.00006 0.00013 2.64579 R18 2.64593 -0.00025 0.00000 -0.00138 -0.00119 2.64475 R19 2.63397 0.00032 0.00000 0.00359 0.00288 2.63685 R20 2.04468 -0.00017 0.00000 -0.00166 -0.00166 2.04302 R21 2.79530 -0.00011 0.00000 0.00330 0.00322 2.79853 R22 2.04405 0.00000 0.00000 -0.00050 -0.00050 2.04356 R23 2.79654 0.00005 0.00000 -0.00362 -0.00368 2.79285 R24 2.27099 -0.00001 0.00000 -0.00038 -0.00038 2.27061 R25 2.27082 0.00007 0.00000 0.00069 0.00069 2.27151 A1 2.06924 0.00007 0.00000 -0.00081 -0.00142 2.06782 A2 2.09457 -0.00003 0.00000 0.00275 0.00306 2.09762 A3 2.09165 -0.00006 0.00000 -0.00138 -0.00110 2.09055 A4 2.07509 0.00004 0.00000 0.00220 0.00225 2.07733 A5 2.09354 0.00001 0.00000 -0.00662 -0.00741 2.08613 A6 1.72337 0.00013 0.00000 0.00574 0.00591 1.72927 A7 2.03394 -0.00007 0.00000 0.00152 0.00228 2.03622 A8 1.72457 -0.00005 0.00000 -0.00048 -0.00012 1.72445 A9 1.63976 -0.00003 0.00000 0.00133 0.00071 1.64047 A10 2.07788 -0.00003 0.00000 -0.00765 -0.00765 2.07023 A11 2.07846 0.00007 0.00000 0.01880 0.01817 2.09664 A12 1.72926 0.00012 0.00000 0.00682 0.00705 1.73631 A13 2.03924 -0.00005 0.00000 -0.01151 -0.01074 2.02850 A14 1.72015 -0.00005 0.00000 0.00581 0.00616 1.72631 A15 1.65431 -0.00007 0.00000 -0.01192 -0.01278 1.64153 A16 2.06770 0.00002 0.00000 -0.00130 -0.00202 2.06568 A17 2.09142 -0.00004 0.00000 0.00004 0.00027 2.09169 A18 2.09818 0.00000 0.00000 -0.00359 -0.00337 2.09481 A19 1.93396 -0.00007 0.00000 -0.01072 -0.00995 1.92400 A20 1.86227 0.00002 0.00000 0.00907 0.00997 1.87224 A21 1.96831 -0.00006 0.00000 -0.00018 -0.00286 1.96545 A22 1.84662 -0.00002 0.00000 -0.00367 -0.00405 1.84257 A23 1.93997 0.00014 0.00000 0.00238 0.00312 1.94310 A24 1.90680 -0.00001 0.00000 0.00344 0.00420 1.91100 A25 1.96827 -0.00011 0.00000 -0.00062 -0.00326 1.96501 A26 1.92605 -0.00002 0.00000 0.00558 0.00657 1.93262 A27 1.87262 0.00000 0.00000 -0.01007 -0.00943 1.86319 A28 1.94007 0.00014 0.00000 0.00321 0.00387 1.94394 A29 1.90823 0.00003 0.00000 0.00030 0.00114 1.90937 A30 1.84301 -0.00004 0.00000 0.00115 0.00077 1.84378 A31 1.90697 0.00012 0.00000 0.00126 0.00139 1.90836 A32 1.87437 -0.00009 0.00000 -0.00321 -0.00481 1.86956 A33 1.57384 -0.00001 0.00000 -0.00923 -0.00850 1.56534 A34 1.69133 0.00014 0.00000 0.04138 0.04217 1.73350 A35 2.20895 0.00017 0.00000 0.00203 0.00165 2.21060 A36 1.87782 -0.00018 0.00000 -0.00760 -0.00732 1.87050 A37 2.09649 0.00000 0.00000 -0.00616 -0.00631 2.09018 A38 1.86580 -0.00008 0.00000 0.00400 0.00240 1.86820 A39 1.56262 0.00000 0.00000 0.00242 0.00307 1.56568 A40 1.72524 -0.00002 0.00000 -0.03699 -0.03609 1.68915 A41 2.21099 0.00002 0.00000 -0.00026 -0.00060 2.21039 A42 1.87444 0.00012 0.00000 0.00658 0.00679 1.88123 A43 2.09290 -0.00010 0.00000 0.00695 0.00673 2.09963 A44 1.87434 0.00004 0.00000 0.00240 0.00210 1.87644 A45 2.12571 -0.00002 0.00000 -0.00008 0.00005 2.12576 A46 2.28311 -0.00002 0.00000 -0.00236 -0.00222 2.28090 A47 1.87613 -0.00009 0.00000 -0.00301 -0.00329 1.87284 A48 2.12557 0.00001 0.00000 -0.00045 -0.00032 2.12525 A49 2.28146 0.00008 0.00000 0.00343 0.00356 2.28502 D1 -2.96450 -0.00004 0.00000 -0.00240 -0.00245 -2.96695 D2 0.61193 0.00003 0.00000 0.00462 0.00425 0.61619 D3 -1.12875 -0.00001 0.00000 0.00123 0.00175 -1.12700 D4 -0.07405 -0.00014 0.00000 -0.00015 -0.00022 -0.07427 D5 -2.78081 -0.00007 0.00000 0.00688 0.00649 -2.77432 D6 1.76170 -0.00011 0.00000 0.00349 0.00398 1.76568 D7 -0.01668 0.00000 0.00000 0.04028 0.04037 0.02369 D8 2.88303 -0.00011 0.00000 0.01752 0.01750 2.90052 D9 -2.90755 0.00010 0.00000 0.03742 0.03753 -2.87003 D10 -0.00785 -0.00002 0.00000 0.01465 0.01465 0.00681 D11 -0.53235 -0.00005 0.00000 -0.09544 -0.09549 -0.62784 D12 -2.71364 -0.00013 0.00000 -0.10351 -0.10324 -2.81688 D13 1.56987 -0.00007 0.00000 -0.10219 -0.10228 1.46759 D14 3.03417 0.00000 0.00000 -0.08880 -0.08901 2.94516 D15 0.85288 -0.00009 0.00000 -0.09687 -0.09675 0.75612 D16 -1.14680 -0.00003 0.00000 -0.09555 -0.09579 -1.24259 D17 1.25578 0.00008 0.00000 -0.08922 -0.08964 1.16614 D18 -0.92552 0.00000 0.00000 -0.09729 -0.09738 -1.02290 D19 -2.92519 0.00006 0.00000 -0.09597 -0.09643 -3.02162 D20 1.01788 -0.00007 0.00000 -0.07499 -0.07476 0.94312 D21 -3.02340 -0.00008 0.00000 -0.07342 -0.07366 -3.09706 D22 -0.92501 -0.00018 0.00000 -0.06895 -0.06899 -0.99401 D23 3.13381 -0.00001 0.00000 -0.07124 -0.07080 3.06301 D24 -0.90747 -0.00002 0.00000 -0.06968 -0.06970 -0.97717 D25 1.19092 -0.00011 0.00000 -0.06520 -0.06503 1.12589 D26 -1.09621 -0.00010 0.00000 -0.06948 -0.06834 -1.16454 D27 1.14570 -0.00010 0.00000 -0.06792 -0.06724 1.07846 D28 -3.03910 -0.00020 0.00000 -0.06344 -0.06257 -3.10167 D29 2.96915 -0.00001 0.00000 0.00640 0.00635 2.97550 D30 0.07041 0.00011 0.00000 0.02874 0.02875 0.09916 D31 -0.62330 -0.00003 0.00000 0.00260 0.00303 -0.62027 D32 2.76114 0.00009 0.00000 0.02494 0.02543 2.78658 D33 1.13414 -0.00002 0.00000 -0.00230 -0.00284 1.13130 D34 -1.76460 0.00010 0.00000 0.02003 0.01956 -1.74504 D35 2.82473 0.00000 0.00000 -0.10028 -0.10073 2.72400 D36 -1.45622 -0.00005 0.00000 -0.10499 -0.10507 -1.56129 D37 0.63738 -0.00007 0.00000 -0.09488 -0.09498 0.54240 D38 -0.75792 -0.00001 0.00000 -0.10324 -0.10342 -0.86134 D39 1.24432 -0.00006 0.00000 -0.10795 -0.10776 1.13656 D40 -2.94526 -0.00008 0.00000 -0.09784 -0.09767 -3.04293 D41 1.02414 -0.00011 0.00000 -0.10524 -0.10517 0.91898 D42 3.02639 -0.00016 0.00000 -0.10995 -0.10951 2.91687 D43 -1.16320 -0.00019 0.00000 -0.09985 -0.09942 -1.26262 D44 -0.94862 0.00008 0.00000 -0.07336 -0.07364 -1.02225 D45 3.08836 -0.00008 0.00000 -0.07100 -0.07085 3.01751 D46 0.98720 -0.00009 0.00000 -0.06655 -0.06651 0.92069 D47 -3.06787 0.00009 0.00000 -0.06883 -0.06932 -3.13719 D48 0.96911 -0.00007 0.00000 -0.06647 -0.06654 0.90257 D49 -1.13206 -0.00008 0.00000 -0.06202 -0.06219 -1.19425 D50 1.15435 0.00016 0.00000 -0.05547 -0.05661 1.09774 D51 -1.09185 0.00000 0.00000 -0.05312 -0.05382 -1.14568 D52 3.09016 -0.00001 0.00000 -0.04867 -0.04948 3.04069 D53 -0.07050 0.00009 0.00000 0.13074 0.13048 0.05998 D54 2.10313 0.00009 0.00000 0.14015 0.13972 2.24285 D55 -2.15219 0.00013 0.00000 0.14360 0.14361 -2.00858 D56 -2.25458 0.00013 0.00000 0.14327 0.14343 -2.11115 D57 -0.08095 0.00013 0.00000 0.15268 0.15267 0.07172 D58 1.94692 0.00017 0.00000 0.15613 0.15656 2.10348 D59 1.99726 0.00008 0.00000 0.14428 0.14400 2.14126 D60 -2.11229 0.00008 0.00000 0.15369 0.15324 -1.95905 D61 -0.08442 0.00012 0.00000 0.15714 0.15713 0.07270 D62 -0.16308 -0.00001 0.00000 -0.00150 -0.00113 -0.16421 D63 2.98466 0.00007 0.00000 0.00488 0.00541 2.99006 D64 0.15958 -0.00004 0.00000 0.00300 0.00263 0.16222 D65 -2.98836 -0.00006 0.00000 -0.00157 -0.00208 -2.99044 D66 -0.03923 0.00001 0.00000 0.08274 0.08264 0.04341 D67 -1.82741 0.00006 0.00000 0.07631 0.07684 -1.75057 D68 1.79841 0.00000 0.00000 0.04550 0.04583 1.84425 D69 1.77013 0.00001 0.00000 0.06867 0.06804 1.83817 D70 -0.01805 0.00006 0.00000 0.06224 0.06224 0.04418 D71 -2.67541 0.00000 0.00000 0.03144 0.03123 -2.64418 D72 -1.84365 -0.00004 0.00000 0.04062 0.04019 -1.80345 D73 2.65136 0.00002 0.00000 0.03419 0.03439 2.68575 D74 -0.00600 -0.00005 0.00000 0.00339 0.00339 -0.00262 D75 -1.83033 0.00010 0.00000 -0.01210 -0.01099 -1.84132 D76 1.30436 0.00001 0.00000 -0.01926 -0.01830 1.28606 D77 0.10262 0.00002 0.00000 -0.00153 -0.00174 0.10088 D78 -3.04587 -0.00008 0.00000 -0.00868 -0.00906 -3.05493 D79 2.80818 0.00003 0.00000 -0.02475 -0.02471 2.78347 D80 -0.34031 -0.00006 0.00000 -0.03191 -0.03202 -0.37233 D81 1.84331 -0.00001 0.00000 -0.01237 -0.01347 1.82984 D82 -1.29116 0.00002 0.00000 -0.00722 -0.00814 -1.29931 D83 -0.09268 0.00005 0.00000 -0.00399 -0.00378 -0.09646 D84 3.05603 0.00008 0.00000 0.00116 0.00155 3.05758 D85 -2.78897 -0.00004 0.00000 -0.02994 -0.03001 -2.81898 D86 0.35974 -0.00001 0.00000 -0.02479 -0.02469 0.33505 Item Value Threshold Converged? Maximum Force 0.000449 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.260066 0.001800 NO RMS Displacement 0.067245 0.001200 NO Predicted change in Energy=-2.603335D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.211998 -2.441803 0.097854 2 6 0 -0.855113 -2.616047 0.342644 3 6 0 -1.836461 -0.076577 0.230480 4 6 0 -2.720769 -1.137403 0.054542 5 1 0 -2.809037 -3.266602 -0.280551 6 1 0 -3.713154 -0.956843 -0.351590 7 1 0 -2.191654 0.934129 0.043284 8 1 0 -0.419050 -3.603904 0.216741 9 6 0 -0.670569 -0.209615 1.187805 10 1 0 0.128867 0.486070 0.910324 11 1 0 -1.019751 0.121198 2.174648 12 6 0 -0.140119 -1.672972 1.287078 13 1 0 0.942823 -1.716348 1.131880 14 1 0 -0.309114 -2.054060 2.303031 15 8 0 -1.777965 -1.706483 -3.043214 16 6 0 -0.570894 -0.343872 -1.598403 17 6 0 -0.020740 -1.624557 -1.533581 18 1 0 -0.066967 0.586999 -1.378509 19 1 0 0.980916 -1.881507 -1.217202 20 6 0 -1.637406 -0.377628 -2.625306 21 8 0 -2.321481 0.502704 -3.073404 22 6 0 -0.734498 -2.472536 -2.511187 23 8 0 -0.549058 -3.611006 -2.849389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389756 0.000000 3 C 2.398523 2.724800 0.000000 4 C 1.400780 2.397930 1.392230 0.000000 5 H 1.086250 2.151608 3.373917 2.157213 0.000000 6 H 2.158837 3.376880 2.153055 1.087369 2.481423 7 H 3.376434 3.805221 1.087534 2.138067 4.258189 8 H 2.139924 1.087135 3.801484 3.377551 2.464368 9 C 2.923467 2.557200 1.514422 2.519602 4.009275 10 H 3.835649 3.303575 2.154362 3.389462 4.912435 11 H 3.507635 3.297856 2.118000 2.995394 4.550466 12 C 2.509589 1.514121 2.557822 2.909594 3.481414 13 H 3.398292 2.159844 3.350491 3.862349 4.298221 14 H 2.938387 2.111176 3.246336 3.422286 3.794044 15 O 3.255056 3.625327 3.657469 3.287678 3.336074 16 C 3.157820 3.001870 2.240071 2.825576 3.910034 17 C 2.851505 2.280230 2.967321 3.170113 3.470014 18 H 3.994302 3.720624 2.481993 3.474171 4.855379 19 H 3.498285 2.518664 3.645705 3.984155 4.142408 20 C 3.465051 3.798846 2.878501 2.988732 3.900867 21 O 4.328855 4.852445 3.389168 3.554353 4.716504 22 C 2.998507 2.859981 3.804166 3.508678 3.148014 23 O 3.580314 3.357482 4.861603 4.389517 3.438757 6 7 8 9 10 6 H 0.000000 7 H 2.458995 0.000000 8 H 4.263925 4.875034 0.000000 9 C 3.490760 2.220760 3.539411 0.000000 10 H 4.293664 2.517406 4.184395 1.095478 0.000000 11 H 3.846878 2.564552 4.250956 1.097827 1.746703 12 C 3.995579 3.542992 2.225292 1.559695 2.208112 13 H 4.945266 4.246765 2.501009 2.208259 2.358444 14 H 4.454030 4.192813 2.601290 2.185488 2.929798 15 O 3.398787 4.082945 4.009260 4.622603 4.906502 16 C 3.435705 2.637288 3.734383 2.791221 2.733530 17 C 3.934065 3.707593 2.672096 3.135328 3.232616 18 H 4.090561 2.579979 4.498051 2.754069 2.299412 19 H 4.861952 4.425136 2.642490 3.362541 3.295114 20 C 3.132731 3.024777 4.468835 3.937362 4.045538 21 O 3.387521 3.149084 5.595403 4.625020 4.677026 22 C 3.979143 4.500444 2.970033 4.336755 4.604942 23 O 4.826498 5.632400 3.068894 5.280451 5.601880 11 12 13 14 15 11 H 0.000000 12 C 2.186453 0.000000 13 H 2.883685 1.094866 0.000000 14 H 2.291993 1.098156 1.747281 0.000000 15 O 5.580447 4.629805 4.983391 5.555238 0.000000 16 C 3.828013 3.205944 3.410202 4.267840 2.324049 17 C 4.218607 2.823600 2.835764 3.871334 2.318090 18 H 3.708058 3.495451 3.553468 4.537352 3.310410 19 H 4.417934 2.751659 2.355188 3.753131 3.313061 20 C 4.865171 4.384808 4.750389 5.372457 1.400092 21 O 5.420526 5.339074 5.767520 6.284323 2.275264 22 C 5.363383 3.926756 4.081318 4.851058 1.399541 23 O 6.276293 4.586237 4.654669 5.387865 2.274860 16 17 18 19 20 16 C 0.000000 17 C 1.395359 0.000000 18 H 1.081119 2.217468 0.000000 19 H 2.217600 1.081403 2.686559 0.000000 20 C 1.480917 2.315233 2.225149 3.331669 0.000000 21 O 2.440670 3.491376 2.821809 4.476134 1.201555 22 C 2.321885 1.477915 3.330062 2.228532 2.284055 23 O 3.498515 2.440584 4.474276 2.827724 3.418983 21 22 23 21 O 0.000000 22 C 3.418576 0.000000 23 O 4.484894 1.202032 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 0.927985 -0.653418 1.482322 2 6 0 1.306896 -1.349621 0.340767 3 6 0 1.309088 1.373938 0.258598 4 6 0 0.942740 0.746824 1.446378 5 1 0 0.414129 -1.166982 2.289875 6 1 0 0.445494 1.313520 2.229943 7 1 0 1.172818 2.449577 0.173968 8 1 0 1.144317 -2.423750 0.299782 9 6 0 2.375518 0.762825 -0.626129 10 1 0 2.251484 1.103778 -1.659782 11 1 0 3.342283 1.165606 -0.296953 12 6 0 2.404619 -0.794325 -0.541965 13 1 0 2.368438 -1.248587 -1.537490 14 1 0 3.357831 -1.118133 -0.103240 15 8 0 -2.067920 -0.025826 0.375042 16 6 0 -0.382966 0.705947 -1.048560 17 6 0 -0.369713 -0.689326 -1.056531 18 1 0 -0.027113 1.359317 -1.832967 19 1 0 0.033022 -1.326569 -1.831876 20 6 0 -1.521791 1.127536 -0.200942 21 8 0 -1.964583 2.220598 0.029025 22 6 0 -1.491776 -1.156275 -0.215600 23 8 0 -1.905786 -2.263822 0.000773 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2238086 0.8496664 0.6482851 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.8786824185 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.22D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Endo\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.011700 -0.000083 -0.004348 Ang= 1.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683268435 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0092 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 -0.000681027 -0.000661310 -0.000218988 2 6 0.001807809 -0.000220933 -0.000346890 3 6 -0.000343100 0.001778167 -0.000741064 4 6 -0.000626480 0.000387169 -0.000447483 5 1 -0.000136304 -0.000353621 0.000082261 6 1 0.000371406 0.000001651 0.000474326 7 1 0.000109758 0.000184051 -0.000299347 8 1 0.000075725 -0.000194951 -0.000143954 9 6 0.000607583 -0.000929727 0.000830451 10 1 0.000097014 -0.000227486 0.000409495 11 1 -0.000060117 -0.000407044 0.000140356 12 6 -0.000738617 0.000861453 0.000573421 13 1 0.000006923 0.000269749 -0.000327281 14 1 -0.000027233 0.000311885 0.000233050 15 8 -0.000551207 0.000970451 -0.000562547 16 6 -0.000716120 -0.001319702 -0.000727255 17 6 0.000455915 -0.000527380 0.001170970 18 1 0.000403669 0.000246168 0.000054151 19 1 0.000202219 -0.000082772 -0.000521451 20 6 -0.000673290 -0.000321013 0.000040464 21 8 0.000092094 0.000024572 -0.000077936 22 6 0.000180194 -0.000063607 0.000450199 23 8 0.000143187 0.000274232 -0.000044951 ------------------------------------------------------------------- Cartesian Forces: Max 0.001807809 RMS 0.000559757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001155230 RMS 0.000290038 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 14 15 16 17 18 24 25 26 27 31 32 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 --- -0.02877 0.00128 0.00233 0.00642 0.01055 Eigenvalues --- 0.01225 0.01371 0.01746 0.02001 0.02200 Eigenvalues --- 0.02641 0.02805 0.03212 0.03292 0.03610 Eigenvalues --- 0.03752 0.03877 0.04025 0.04134 0.04225 Eigenvalues --- 0.04426 0.04495 0.04912 0.05056 0.06257 Eigenvalues --- 0.06664 0.06922 0.07355 0.07908 0.08895 Eigenvalues --- 0.09354 0.10110 0.10684 0.11584 0.11673 Eigenvalues --- 0.12503 0.15381 0.17657 0.19199 0.20684 Eigenvalues --- 0.21652 0.22853 0.23624 0.25486 0.26028 Eigenvalues --- 0.27219 0.28402 0.28545 0.28803 0.28898 Eigenvalues --- 0.29037 0.29278 0.29325 0.29409 0.29588 Eigenvalues --- 0.29819 0.29997 0.30783 0.35862 0.36927 Eigenvalues --- 0.39201 0.75239 0.76335 Eigenvectors required to have negative eigenvalues: R6 R10 D5 D71 D32 1 0.57715 0.54778 -0.15161 -0.15085 0.14793 D31 D2 D11 D73 D37 1 0.13377 -0.13003 0.12303 0.12046 -0.11920 RFO step: Lambda0=8.957309029D-06 Lambda=-2.49196721D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03064416 RMS(Int)= 0.00043559 Iteration 2 RMS(Cart)= 0.00061083 RMS(Int)= 0.00011042 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00011042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62626 0.00099 0.00000 0.00312 0.00311 2.62937 R2 2.64709 0.00092 0.00000 0.00401 0.00400 2.65109 R3 2.05272 0.00032 0.00000 0.00086 0.00086 2.05357 R4 2.05439 0.00022 0.00000 0.00060 0.00060 2.05499 R5 2.86127 0.00053 0.00000 0.00182 0.00188 2.86316 R6 4.30901 -0.00011 0.00000 -0.02295 -0.02300 4.28601 R7 2.63093 0.00045 0.00000 -0.00093 -0.00093 2.63001 R8 2.05514 0.00019 0.00000 -0.00011 -0.00011 2.05503 R9 2.86184 0.00116 0.00000 0.00119 0.00122 2.86307 R10 4.23312 0.00015 0.00000 0.05176 0.05173 4.28485 R11 2.05483 -0.00051 0.00000 -0.00128 -0.00128 2.05355 R12 2.07015 -0.00018 0.00000 -0.00052 -0.00052 2.06963 R13 2.07459 0.00003 0.00000 0.00033 0.00033 2.07492 R14 2.94740 -0.00085 0.00000 -0.00395 -0.00382 2.94358 R15 2.06900 0.00004 0.00000 0.00052 0.00052 2.06951 R16 2.07521 0.00012 0.00000 -0.00022 -0.00022 2.07499 R17 2.64579 -0.00047 0.00000 -0.00024 -0.00023 2.64556 R18 2.64475 0.00103 0.00000 0.00071 0.00073 2.64547 R19 2.63685 0.00006 0.00000 -0.00200 -0.00216 2.63469 R20 2.04302 0.00042 0.00000 0.00105 0.00105 2.04406 R21 2.79853 0.00031 0.00000 -0.00232 -0.00233 2.79620 R22 2.04356 0.00006 0.00000 0.00053 0.00053 2.04409 R23 2.79285 -0.00013 0.00000 0.00303 0.00303 2.79588 R24 2.27061 -0.00001 0.00000 0.00030 0.00030 2.27091 R25 2.27151 -0.00023 0.00000 -0.00057 -0.00057 2.27094 A1 2.06782 -0.00017 0.00000 0.00044 0.00035 2.06817 A2 2.09762 -0.00002 0.00000 -0.00149 -0.00145 2.09618 A3 2.09055 0.00019 0.00000 -0.00003 0.00000 2.09055 A4 2.07733 -0.00001 0.00000 -0.00058 -0.00059 2.07675 A5 2.08613 -0.00037 0.00000 -0.00011 -0.00026 2.08587 A6 1.72927 -0.00029 0.00000 -0.00114 -0.00111 1.72816 A7 2.03622 0.00032 0.00000 -0.00037 -0.00021 2.03601 A8 1.72445 -0.00002 0.00000 -0.00340 -0.00333 1.72112 A9 1.64047 0.00048 0.00000 0.00711 0.00699 1.64746 A10 2.07023 0.00018 0.00000 0.00617 0.00611 2.07634 A11 2.09664 -0.00047 0.00000 -0.00864 -0.00874 2.08790 A12 1.73631 -0.00041 0.00000 -0.00883 -0.00878 1.72752 A13 2.02850 0.00026 0.00000 0.00650 0.00665 2.03515 A14 1.72631 0.00008 0.00000 -0.00422 -0.00413 1.72217 A15 1.64153 0.00043 0.00000 0.00399 0.00376 1.64529 A16 2.06568 0.00009 0.00000 0.00291 0.00280 2.06848 A17 2.09169 0.00002 0.00000 -0.00090 -0.00089 2.09080 A18 2.09481 -0.00009 0.00000 0.00066 0.00068 2.09550 A19 1.92400 0.00017 0.00000 0.00462 0.00472 1.92872 A20 1.87224 0.00004 0.00000 -0.00429 -0.00412 1.86812 A21 1.96545 0.00026 0.00000 0.00332 0.00290 1.96834 A22 1.84257 0.00008 0.00000 0.00186 0.00180 1.84437 A23 1.94310 -0.00048 0.00000 -0.00241 -0.00228 1.94082 A24 1.91100 -0.00007 0.00000 -0.00339 -0.00328 1.90772 A25 1.96501 0.00036 0.00000 0.00394 0.00355 1.96856 A26 1.93262 -0.00004 0.00000 -0.00304 -0.00286 1.92976 A27 1.86319 0.00007 0.00000 0.00351 0.00358 1.86677 A28 1.94394 -0.00039 0.00000 -0.00312 -0.00304 1.94090 A29 1.90937 -0.00017 0.00000 -0.00235 -0.00221 1.90715 A30 1.84378 0.00018 0.00000 0.00115 0.00109 1.84487 A31 1.90836 -0.00016 0.00000 -0.00103 -0.00102 1.90734 A32 1.86956 0.00024 0.00000 0.00028 -0.00007 1.86949 A33 1.56534 -0.00004 0.00000 0.00037 0.00056 1.56590 A34 1.73350 -0.00018 0.00000 -0.02342 -0.02325 1.71025 A35 2.21060 -0.00040 0.00000 0.00087 0.00073 2.21133 A36 1.87050 0.00040 0.00000 0.00521 0.00526 1.87576 A37 2.09018 -0.00001 0.00000 0.00429 0.00416 2.09434 A38 1.86820 0.00010 0.00000 0.00270 0.00233 1.87053 A39 1.56568 0.00008 0.00000 0.00085 0.00101 1.56669 A40 1.68915 0.00017 0.00000 0.01683 0.01705 1.70619 A41 2.21039 0.00002 0.00000 0.00072 0.00061 2.21100 A42 1.88123 -0.00036 0.00000 -0.00500 -0.00497 1.87626 A43 2.09963 0.00020 0.00000 -0.00448 -0.00458 2.09505 A44 1.87644 -0.00006 0.00000 -0.00080 -0.00085 1.87559 A45 2.12576 0.00005 0.00000 -0.00033 -0.00031 2.12545 A46 2.28090 0.00001 0.00000 0.00119 0.00121 2.28211 A47 1.87284 0.00019 0.00000 0.00260 0.00255 1.87540 A48 2.12525 -0.00001 0.00000 0.00020 0.00022 2.12548 A49 2.28502 -0.00018 0.00000 -0.00276 -0.00274 2.28228 D1 -2.96695 0.00012 0.00000 0.00016 0.00016 -2.96679 D2 0.61619 0.00020 0.00000 0.00289 0.00284 0.61903 D3 -1.12700 -0.00009 0.00000 -0.00477 -0.00466 -1.13166 D4 -0.07427 0.00015 0.00000 -0.00469 -0.00470 -0.07897 D5 -2.77432 0.00023 0.00000 -0.00196 -0.00202 -2.77634 D6 1.76568 -0.00006 0.00000 -0.00963 -0.00953 1.75615 D7 0.02369 -0.00004 0.00000 -0.02129 -0.02126 0.00243 D8 2.90052 0.00003 0.00000 -0.01003 -0.01004 2.89049 D9 -2.87003 -0.00003 0.00000 -0.01624 -0.01620 -2.88623 D10 0.00681 0.00004 0.00000 -0.00498 -0.00498 0.00183 D11 -0.62784 -0.00022 0.00000 0.03518 0.03515 -0.59269 D12 -2.81688 0.00006 0.00000 0.03869 0.03871 -2.77817 D13 1.46759 -0.00017 0.00000 0.03691 0.03689 1.50447 D14 2.94516 -0.00006 0.00000 0.03790 0.03786 2.98303 D15 0.75612 0.00022 0.00000 0.04141 0.04142 0.79755 D16 -1.24259 -0.00001 0.00000 0.03963 0.03960 -1.20300 D17 1.16614 -0.00035 0.00000 0.03807 0.03798 1.20412 D18 -1.02290 -0.00007 0.00000 0.04158 0.04154 -0.98136 D19 -3.02162 -0.00030 0.00000 0.03980 0.03972 -2.98190 D20 0.94312 0.00007 0.00000 0.03557 0.03567 0.97878 D21 -3.09706 0.00015 0.00000 0.03732 0.03727 -3.05979 D22 -0.99401 0.00037 0.00000 0.03399 0.03397 -0.96004 D23 3.06301 -0.00003 0.00000 0.03368 0.03381 3.09682 D24 -0.97717 0.00005 0.00000 0.03542 0.03541 -0.94176 D25 1.12589 0.00027 0.00000 0.03210 0.03211 1.15800 D26 -1.16454 0.00039 0.00000 0.03426 0.03453 -1.13001 D27 1.07846 0.00047 0.00000 0.03601 0.03613 1.11459 D28 -3.10167 0.00069 0.00000 0.03268 0.03283 -3.06884 D29 2.97550 -0.00009 0.00000 -0.00897 -0.00902 2.96648 D30 0.09916 -0.00018 0.00000 -0.02001 -0.02003 0.07913 D31 -0.62027 -0.00011 0.00000 0.00255 0.00261 -0.61766 D32 2.78658 -0.00020 0.00000 -0.00849 -0.00840 2.77817 D33 1.13130 0.00001 0.00000 -0.00057 -0.00068 1.13062 D34 -1.74504 -0.00008 0.00000 -0.01161 -0.01169 -1.75673 D35 2.72400 -0.00003 0.00000 0.03857 0.03849 2.76249 D36 -1.56129 0.00017 0.00000 0.04078 0.04075 -1.52054 D37 0.54240 0.00027 0.00000 0.03573 0.03568 0.57809 D38 -0.86134 -0.00007 0.00000 0.04987 0.04984 -0.81150 D39 1.13656 0.00014 0.00000 0.05208 0.05210 1.18866 D40 -3.04293 0.00024 0.00000 0.04703 0.04704 -2.99590 D41 0.91898 0.00029 0.00000 0.04833 0.04833 0.96730 D42 2.91687 0.00049 0.00000 0.05054 0.05059 2.96747 D43 -1.26262 0.00060 0.00000 0.04548 0.04552 -1.21709 D44 -1.02225 -0.00022 0.00000 0.03515 0.03502 -0.98723 D45 3.01751 0.00017 0.00000 0.03401 0.03404 3.05155 D46 0.92069 0.00021 0.00000 0.03166 0.03164 0.95233 D47 -3.13719 -0.00031 0.00000 0.03240 0.03223 -3.10497 D48 0.90257 0.00008 0.00000 0.03125 0.03125 0.93382 D49 -1.19425 0.00011 0.00000 0.02890 0.02885 -1.16540 D50 1.09774 -0.00068 0.00000 0.02557 0.02529 1.12303 D51 -1.14568 -0.00029 0.00000 0.02442 0.02431 -1.12137 D52 3.04069 -0.00025 0.00000 0.02207 0.02191 3.06259 D53 0.05998 -0.00004 0.00000 -0.05012 -0.05021 0.00977 D54 2.24285 -0.00012 0.00000 -0.05357 -0.05366 2.18919 D55 -2.00858 -0.00024 0.00000 -0.05543 -0.05545 -2.06403 D56 -2.11115 -0.00010 0.00000 -0.05689 -0.05689 -2.16804 D57 0.07172 -0.00018 0.00000 -0.06034 -0.06035 0.01138 D58 2.10348 -0.00030 0.00000 -0.06220 -0.06213 2.04134 D59 2.14126 0.00013 0.00000 -0.05569 -0.05576 2.08550 D60 -1.95905 0.00005 0.00000 -0.05914 -0.05921 -2.01827 D61 0.07270 -0.00007 0.00000 -0.06099 -0.06100 0.01170 D62 -0.16421 0.00011 0.00000 0.00642 0.00650 -0.15771 D63 2.99006 -0.00013 0.00000 0.00141 0.00153 2.99159 D64 0.16222 0.00001 0.00000 -0.00383 -0.00392 0.15830 D65 -2.99044 0.00015 0.00000 -0.00043 -0.00055 -2.99099 D66 0.04341 0.00008 0.00000 -0.03844 -0.03848 0.00493 D67 -1.75057 -0.00012 0.00000 -0.04217 -0.04207 -1.79264 D68 1.84425 0.00016 0.00000 -0.02045 -0.02039 1.82386 D69 1.83817 0.00003 0.00000 -0.03728 -0.03743 1.80074 D70 0.04418 -0.00016 0.00000 -0.04102 -0.04102 0.00316 D71 -2.64418 0.00011 0.00000 -0.01930 -0.01935 -2.66353 D72 -1.80345 0.00003 0.00000 -0.01437 -0.01447 -1.81792 D73 2.68575 -0.00017 0.00000 -0.01810 -0.01806 2.66769 D74 -0.00262 0.00011 0.00000 0.00362 0.00361 0.00100 D75 -1.84132 -0.00039 0.00000 0.00138 0.00163 -1.83969 D76 1.28606 -0.00012 0.00000 0.00698 0.00719 1.29325 D77 0.10088 -0.00009 0.00000 -0.00603 -0.00609 0.09478 D78 -3.05493 0.00018 0.00000 -0.00043 -0.00053 -3.05546 D79 2.78347 -0.00023 0.00000 0.01380 0.01383 2.79730 D80 -0.37233 0.00004 0.00000 0.01940 0.01939 -0.35294 D81 1.82984 0.00003 0.00000 0.00813 0.00787 1.83771 D82 -1.29931 -0.00013 0.00000 0.00427 0.00406 -1.29525 D83 -0.09646 -0.00005 0.00000 -0.00005 0.00001 -0.09644 D84 3.05758 -0.00021 0.00000 -0.00391 -0.00380 3.05378 D85 -2.81898 0.00025 0.00000 0.01841 0.01836 -2.80062 D86 0.33505 0.00009 0.00000 0.01455 0.01455 0.34960 Item Value Threshold Converged? Maximum Force 0.001155 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.116766 0.001800 NO RMS Displacement 0.030614 0.001200 NO Predicted change in Energy=-1.320494D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.201259 -2.446150 0.105086 2 6 0 -0.840964 -2.609510 0.347800 3 6 0 -1.847905 -0.073555 0.228300 4 6 0 -2.718799 -1.143580 0.045196 5 1 0 -2.792955 -3.279521 -0.264124 6 1 0 -3.709367 -0.974625 -0.368476 7 1 0 -2.200977 0.934105 0.021995 8 1 0 -0.400147 -3.597052 0.233814 9 6 0 -0.697957 -0.202663 1.206251 10 1 0 0.089558 0.520904 0.970166 11 1 0 -1.081138 0.087477 2.193468 12 6 0 -0.128746 -1.650733 1.280042 13 1 0 0.950216 -1.662259 1.092853 14 1 0 -0.257794 -2.039381 2.298858 15 8 0 -1.792585 -1.685191 -3.046519 16 6 0 -0.543977 -0.360893 -1.604326 17 6 0 -0.025669 -1.653613 -1.540489 18 1 0 -0.021985 0.557135 -1.370310 19 1 0 0.976217 -1.934185 -1.244613 20 6 0 -1.617666 -0.362495 -2.622490 21 8 0 -2.280852 0.536821 -3.064673 22 6 0 -0.767594 -2.479262 -2.518660 23 8 0 -0.610848 -3.620435 -2.861174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391402 0.000000 3 C 2.401926 2.731169 0.000000 4 C 1.402898 2.401413 1.391739 0.000000 5 H 1.086705 2.152588 3.378435 2.159496 0.000000 6 H 2.159638 3.378408 2.152466 1.086690 2.482588 7 H 3.381276 3.809593 1.087474 2.141367 4.264615 8 H 2.141297 1.087452 3.809340 3.381013 2.464609 9 C 2.916456 2.559356 1.515070 2.513399 4.002258 10 H 3.847026 3.324560 2.158126 3.393072 4.927025 11 H 3.469190 3.276876 2.115596 2.968587 4.506302 12 C 2.511677 1.515118 2.559132 2.913832 3.483591 13 H 3.394402 2.158869 3.331803 3.850751 4.297471 14 H 2.958911 2.114654 3.268048 3.455141 3.812331 15 O 3.267825 3.644358 3.650325 3.272601 3.359218 16 C 3.164959 2.992537 2.267446 2.839608 3.920769 17 C 2.840638 2.268057 2.990943 3.166619 3.454064 18 H 3.993212 3.694627 2.507449 3.488393 4.860231 19 H 3.490007 2.508783 3.688778 3.992719 4.120431 20 C 3.481647 3.804598 2.874631 2.989839 3.930933 21 O 4.353369 4.859799 3.376933 3.561857 4.761280 22 C 2.990073 2.870356 3.807925 3.487780 3.134555 23 O 3.564695 3.372304 4.863694 4.361795 3.409176 6 7 8 9 10 6 H 0.000000 7 H 2.463931 0.000000 8 H 4.265069 4.880496 0.000000 9 C 3.484864 2.225708 3.543473 0.000000 10 H 4.296556 2.513228 4.211839 1.095201 0.000000 11 H 3.820891 2.585752 4.228446 1.098002 1.747815 12 C 3.999447 3.543756 2.226300 1.557675 2.204469 13 H 4.931535 4.221121 2.510947 2.204485 2.349890 14 H 4.490182 4.219205 2.590563 2.181986 2.905363 15 O 3.369106 4.055031 4.044091 4.634884 4.954096 16 C 3.453069 2.658494 3.724536 2.819236 2.794091 17 C 3.924827 3.724192 2.658071 3.178334 3.323430 18 H 4.116642 2.613163 4.469171 2.769999 2.343412 19 H 4.862414 4.463849 2.616344 3.436242 3.423283 20 C 3.135363 3.002454 4.483657 3.940897 4.074578 21 O 3.405085 3.113155 5.613018 4.614454 4.679639 22 C 3.942240 4.490055 2.993424 4.366087 4.680557 23 O 4.776471 5.620054 3.102239 5.313444 5.685105 11 12 13 14 15 11 H 0.000000 12 C 2.182378 0.000000 13 H 2.898160 1.095140 0.000000 14 H 2.283096 1.098038 1.748129 0.000000 15 O 5.577273 4.635587 4.965670 5.572619 0.000000 16 C 3.861712 3.186798 3.346781 4.258412 2.322220 17 C 4.252981 2.822415 2.808366 3.865654 2.321877 18 H 3.747385 3.451150 3.455149 4.501143 3.312510 19 H 4.487787 2.770410 2.353374 3.753670 3.312873 20 C 4.866600 4.371063 4.699700 5.374092 1.399972 21 O 5.411957 5.319163 5.706205 6.284667 2.275098 22 C 5.374999 3.940142 4.081837 4.864347 1.399925 23 O 6.286429 4.611053 4.680353 5.408355 2.275087 16 17 18 19 20 16 C 0.000000 17 C 1.394217 0.000000 18 H 1.081672 2.217291 0.000000 19 H 2.217122 1.081684 2.686797 0.000000 20 C 1.479686 2.317793 2.227077 3.331213 0.000000 21 O 2.440336 3.493850 2.823784 4.475152 1.201712 22 C 2.318080 1.479516 3.330818 2.227371 2.283441 23 O 3.494102 2.440293 4.474541 2.824090 3.418307 21 22 23 21 O 0.000000 22 C 3.418309 0.000000 23 O 4.484763 1.201732 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 0.931904 -0.696529 1.462946 2 6 0 1.308364 -1.364558 0.301906 3 6 0 1.312556 1.366594 0.293383 4 6 0 0.935494 0.706359 1.459081 5 1 0 0.423656 -1.232766 2.259854 6 1 0 0.431546 1.249802 2.253815 7 1 0 1.162306 2.441452 0.224796 8 1 0 1.153319 -2.439017 0.238259 9 6 0 2.396268 0.775547 -0.585063 10 1 0 2.317233 1.164319 -1.605884 11 1 0 3.357275 1.142753 -0.201354 12 6 0 2.398728 -0.782087 -0.574116 13 1 0 2.332538 -1.185468 -1.590106 14 1 0 3.356518 -1.140180 -0.173995 15 8 0 -2.070672 -0.001515 0.376587 16 6 0 -0.382220 0.697624 -1.056257 17 6 0 -0.380908 -0.696592 -1.056130 18 1 0 -0.007672 1.344334 -1.838238 19 1 0 -0.002578 -1.342458 -1.837004 20 6 0 -1.509322 1.140924 -0.206201 21 8 0 -1.937502 2.241178 0.017884 22 6 0 -1.507715 -1.142516 -0.207351 23 8 0 -1.934706 -2.243583 0.015113 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241647 0.8478381 0.6467606 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3895127611 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.25D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Endo\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.005009 0.000134 0.003509 Ang= -0.70 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683394418 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0092 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 0.000062577 -0.000064993 -0.000067525 2 6 -0.000062872 0.000123287 0.000006002 3 6 -0.000093585 -0.000273057 -0.000084254 4 6 0.000111459 0.000286280 0.000026434 5 1 -0.000004999 0.000012796 0.000046542 6 1 0.000009417 -0.000023748 0.000012714 7 1 -0.000014466 -0.000001341 -0.000025147 8 1 -0.000006974 -0.000011257 0.000012876 9 6 -0.000015334 0.000265257 -0.000018405 10 1 -0.000031988 0.000000578 0.000035192 11 1 -0.000018598 0.000008393 -0.000011916 12 6 0.000116667 -0.000234554 0.000037481 13 1 -0.000018192 -0.000000381 -0.000052495 14 1 0.000061741 -0.000045843 -0.000011309 15 8 -0.000028278 0.000050150 0.000115210 16 6 -0.000117940 -0.000163570 -0.000007057 17 6 -0.000079067 0.000053755 0.000122209 18 1 0.000015483 -0.000027371 0.000001800 19 1 0.000004098 0.000013405 -0.000069329 20 6 0.000032931 0.000078508 -0.000025536 21 8 -0.000022989 0.000038290 -0.000026448 22 6 0.000092485 -0.000044702 -0.000002115 23 8 0.000008424 -0.000039881 -0.000014926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286280 RMS 0.000083844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000228172 RMS 0.000035593 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 14 15 16 17 18 24 25 26 27 30 31 32 33 35 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 --- -0.02293 0.00127 0.00286 0.00771 0.00987 Eigenvalues --- 0.01239 0.01385 0.01716 0.01998 0.02153 Eigenvalues --- 0.02663 0.02808 0.03198 0.03265 0.03590 Eigenvalues --- 0.03736 0.03876 0.04024 0.04146 0.04203 Eigenvalues --- 0.04443 0.04463 0.04906 0.05096 0.06246 Eigenvalues --- 0.06656 0.06916 0.07347 0.07914 0.08753 Eigenvalues --- 0.09354 0.10103 0.10675 0.11657 0.11698 Eigenvalues --- 0.12554 0.15368 0.17663 0.19227 0.20690 Eigenvalues --- 0.21661 0.22902 0.23641 0.25488 0.26035 Eigenvalues --- 0.27251 0.28403 0.28545 0.28809 0.28900 Eigenvalues --- 0.29039 0.29281 0.29326 0.29412 0.29589 Eigenvalues --- 0.29821 0.30002 0.30867 0.36042 0.37108 Eigenvalues --- 0.39340 0.75239 0.76342 Eigenvectors required to have negative eigenvalues: R6 R10 D71 D5 D2 1 0.57892 0.54837 -0.15234 -0.13723 -0.13253 D32 D31 D73 D80 D11 1 0.13148 0.13096 0.13052 0.12906 0.12840 RFO step: Lambda0=1.177944588D-07 Lambda=-5.08791081D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00486233 RMS(Int)= 0.00001283 Iteration 2 RMS(Cart)= 0.00001634 RMS(Int)= 0.00000310 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62937 -0.00004 0.00000 -0.00012 -0.00012 2.62925 R2 2.65109 0.00007 0.00000 0.00042 0.00042 2.65151 R3 2.05357 -0.00002 0.00000 -0.00006 -0.00006 2.05351 R4 2.05499 0.00001 0.00000 0.00006 0.00006 2.05505 R5 2.86316 -0.00006 0.00000 -0.00010 -0.00010 2.86306 R6 4.28601 -0.00005 0.00000 -0.00038 -0.00038 4.28562 R7 2.63001 -0.00023 0.00000 -0.00110 -0.00110 2.62891 R8 2.05503 0.00001 0.00000 0.00003 0.00003 2.05506 R9 2.86307 0.00002 0.00000 0.00011 0.00011 2.86318 R10 4.28485 -0.00006 0.00000 0.00124 0.00124 4.28609 R11 2.05355 -0.00001 0.00000 -0.00002 -0.00002 2.05352 R12 2.06963 -0.00004 0.00000 -0.00019 -0.00019 2.06944 R13 2.07492 0.00000 0.00000 0.00003 0.00003 2.07495 R14 2.94358 0.00021 0.00000 0.00101 0.00101 2.94459 R15 2.06951 -0.00002 0.00000 -0.00008 -0.00008 2.06944 R16 2.07499 0.00000 0.00000 -0.00006 -0.00006 2.07493 R17 2.64556 -0.00002 0.00000 0.00020 0.00021 2.64577 R18 2.64547 0.00004 0.00000 0.00019 0.00019 2.64567 R19 2.63469 -0.00005 0.00000 -0.00051 -0.00051 2.63418 R20 2.04406 -0.00001 0.00000 -0.00005 -0.00005 2.04402 R21 2.79620 -0.00004 0.00000 -0.00050 -0.00050 2.79570 R22 2.04409 -0.00001 0.00000 -0.00005 -0.00005 2.04403 R23 2.79588 -0.00004 0.00000 -0.00006 -0.00006 2.79582 R24 2.27091 0.00005 0.00000 0.00005 0.00005 2.27096 R25 2.27094 0.00004 0.00000 0.00002 0.00002 2.27096 A1 2.06817 -0.00001 0.00000 -0.00003 -0.00003 2.06814 A2 2.09618 0.00001 0.00000 -0.00007 -0.00006 2.09611 A3 2.09055 0.00000 0.00000 0.00008 0.00008 2.09063 A4 2.07675 0.00001 0.00000 -0.00058 -0.00059 2.07616 A5 2.08587 0.00004 0.00000 0.00178 0.00177 2.08764 A6 1.72816 -0.00003 0.00000 -0.00036 -0.00036 1.72780 A7 2.03601 -0.00004 0.00000 -0.00047 -0.00047 2.03554 A8 1.72112 0.00000 0.00000 0.00009 0.00009 1.72121 A9 1.64746 0.00002 0.00000 -0.00137 -0.00137 1.64609 A10 2.07634 -0.00001 0.00000 -0.00037 -0.00037 2.07598 A11 2.08790 0.00004 0.00000 -0.00046 -0.00046 2.08743 A12 1.72752 -0.00001 0.00000 0.00038 0.00038 1.72790 A13 2.03515 -0.00003 0.00000 0.00058 0.00058 2.03573 A14 1.72217 0.00000 0.00000 -0.00047 -0.00047 1.72170 A15 1.64529 0.00001 0.00000 0.00068 0.00068 1.64597 A16 2.06848 0.00002 0.00000 -0.00015 -0.00016 2.06832 A17 2.09080 -0.00003 0.00000 -0.00040 -0.00040 2.09040 A18 2.09550 0.00001 0.00000 0.00066 0.00066 2.09616 A19 1.92872 0.00001 0.00000 0.00062 0.00063 1.92935 A20 1.86812 -0.00001 0.00000 -0.00086 -0.00085 1.86726 A21 1.96834 -0.00003 0.00000 -0.00007 -0.00009 1.96825 A22 1.84437 -0.00001 0.00000 0.00022 0.00021 1.84458 A23 1.94082 0.00002 0.00000 0.00001 0.00001 1.94083 A24 1.90772 0.00003 0.00000 0.00006 0.00006 1.90778 A25 1.96856 -0.00005 0.00000 -0.00048 -0.00050 1.96806 A26 1.92976 0.00000 0.00000 -0.00057 -0.00056 1.92919 A27 1.86677 -0.00001 0.00000 0.00076 0.00076 1.86753 A28 1.94090 0.00003 0.00000 -0.00012 -0.00011 1.94079 A29 1.90715 0.00005 0.00000 0.00063 0.00063 1.90779 A30 1.84487 -0.00001 0.00000 -0.00013 -0.00014 1.84474 A31 1.90734 0.00005 0.00000 0.00000 0.00000 1.90734 A32 1.86949 0.00001 0.00000 0.00044 0.00043 1.86993 A33 1.56590 0.00001 0.00000 0.00063 0.00064 1.56654 A34 1.71025 -0.00003 0.00000 -0.00202 -0.00201 1.70824 A35 2.21133 -0.00003 0.00000 -0.00054 -0.00054 2.21079 A36 1.87576 0.00005 0.00000 0.00043 0.00043 1.87619 A37 2.09434 -0.00003 0.00000 0.00046 0.00046 2.09480 A38 1.87053 0.00000 0.00000 -0.00050 -0.00051 1.87002 A39 1.56669 0.00002 0.00000 -0.00034 -0.00034 1.56636 A40 1.70619 -0.00001 0.00000 0.00241 0.00241 1.70861 A41 2.21100 0.00001 0.00000 -0.00031 -0.00031 2.21069 A42 1.87626 0.00001 0.00000 -0.00006 -0.00006 1.87620 A43 2.09505 -0.00003 0.00000 -0.00027 -0.00027 2.09478 A44 1.87559 -0.00006 0.00000 -0.00049 -0.00049 1.87510 A45 2.12545 0.00003 0.00000 0.00015 0.00016 2.12561 A46 2.28211 0.00003 0.00000 0.00033 0.00033 2.28244 A47 1.87540 -0.00005 0.00000 -0.00031 -0.00031 1.87508 A48 2.12548 0.00003 0.00000 0.00017 0.00017 2.12565 A49 2.28228 0.00002 0.00000 0.00014 0.00014 2.28242 D1 -2.96679 0.00001 0.00000 0.00075 0.00075 -2.96605 D2 0.61903 0.00002 0.00000 -0.00091 -0.00092 0.61811 D3 -1.13166 0.00000 0.00000 0.00045 0.00045 -1.13121 D4 -0.07897 0.00002 0.00000 0.00070 0.00070 -0.07828 D5 -2.77634 0.00002 0.00000 -0.00096 -0.00097 -2.77731 D6 1.75615 0.00001 0.00000 0.00040 0.00040 1.75656 D7 0.00243 0.00000 0.00000 -0.00267 -0.00268 -0.00025 D8 2.89049 0.00000 0.00000 -0.00213 -0.00213 2.88836 D9 -2.88623 -0.00001 0.00000 -0.00260 -0.00260 -2.88883 D10 0.00183 0.00000 0.00000 -0.00206 -0.00206 -0.00023 D11 -0.59269 0.00002 0.00000 0.00802 0.00802 -0.58466 D12 -2.77817 0.00002 0.00000 0.00899 0.00899 -2.76918 D13 1.50447 0.00004 0.00000 0.00901 0.00901 1.51349 D14 2.98303 0.00001 0.00000 0.00645 0.00645 2.98947 D15 0.79755 0.00001 0.00000 0.00741 0.00741 0.80496 D16 -1.20300 0.00003 0.00000 0.00744 0.00744 -1.19556 D17 1.20412 0.00000 0.00000 0.00715 0.00715 1.21127 D18 -0.98136 0.00001 0.00000 0.00812 0.00812 -0.97324 D19 -2.98190 0.00002 0.00000 0.00814 0.00814 -2.97376 D20 0.97878 -0.00002 0.00000 0.00491 0.00492 0.98370 D21 -3.05979 0.00000 0.00000 0.00433 0.00433 -3.05547 D22 -0.96004 -0.00002 0.00000 0.00419 0.00419 -0.95585 D23 3.09682 -0.00002 0.00000 0.00423 0.00423 3.10105 D24 -0.94176 0.00000 0.00000 0.00364 0.00364 -0.93811 D25 1.15800 -0.00002 0.00000 0.00350 0.00350 1.16150 D26 -1.13001 -0.00005 0.00000 0.00347 0.00347 -1.12654 D27 1.11459 -0.00004 0.00000 0.00288 0.00289 1.11748 D28 -3.06884 -0.00006 0.00000 0.00274 0.00274 -3.06609 D29 2.96648 0.00000 0.00000 0.00018 0.00019 2.96667 D30 0.07913 0.00000 0.00000 -0.00020 -0.00020 0.07892 D31 -0.61766 -0.00001 0.00000 -0.00029 -0.00028 -0.61794 D32 2.77817 -0.00001 0.00000 -0.00067 -0.00067 2.77750 D33 1.13062 0.00001 0.00000 0.00063 0.00063 1.13125 D34 -1.75673 0.00001 0.00000 0.00024 0.00024 -1.75649 D35 2.76249 0.00002 0.00000 0.00777 0.00776 2.77025 D36 -1.52054 0.00000 0.00000 0.00786 0.00787 -1.51267 D37 0.57809 0.00001 0.00000 0.00733 0.00733 0.58541 D38 -0.81150 0.00001 0.00000 0.00708 0.00708 -0.80442 D39 1.18866 0.00000 0.00000 0.00718 0.00718 1.19584 D40 -2.99590 0.00001 0.00000 0.00664 0.00664 -2.98926 D41 0.96730 0.00001 0.00000 0.00701 0.00701 0.97431 D42 2.96747 0.00000 0.00000 0.00711 0.00711 2.97458 D43 -1.21709 0.00001 0.00000 0.00657 0.00657 -1.21052 D44 -0.98723 -0.00002 0.00000 0.00467 0.00468 -0.98256 D45 3.05155 0.00000 0.00000 0.00490 0.00490 3.05645 D46 0.95233 0.00003 0.00000 0.00449 0.00449 0.95682 D47 -3.10497 0.00000 0.00000 0.00509 0.00509 -3.09988 D48 0.93382 0.00002 0.00000 0.00531 0.00531 0.93913 D49 -1.16540 0.00005 0.00000 0.00490 0.00490 -1.16050 D50 1.12303 0.00002 0.00000 0.00443 0.00442 1.12746 D51 -1.12137 0.00004 0.00000 0.00465 0.00465 -1.11672 D52 3.06259 0.00007 0.00000 0.00424 0.00424 3.06683 D53 0.00977 -0.00001 0.00000 -0.01033 -0.01033 -0.00056 D54 2.18919 -0.00002 0.00000 -0.01155 -0.01155 2.17764 D55 -2.06403 0.00000 0.00000 -0.01140 -0.01140 -2.07543 D56 -2.16804 -0.00001 0.00000 -0.01111 -0.01111 -2.17915 D57 0.01138 -0.00002 0.00000 -0.01233 -0.01233 -0.00095 D58 2.04134 0.00001 0.00000 -0.01218 -0.01217 2.02917 D59 2.08550 -0.00002 0.00000 -0.01141 -0.01141 2.07409 D60 -2.01827 -0.00003 0.00000 -0.01263 -0.01263 -2.03090 D61 0.01170 -0.00001 0.00000 -0.01248 -0.01248 -0.00078 D62 -0.15771 -0.00003 0.00000 -0.00269 -0.00269 -0.16039 D63 2.99159 -0.00002 0.00000 -0.00256 -0.00255 2.98904 D64 0.15830 0.00003 0.00000 0.00198 0.00198 0.16028 D65 -2.99099 0.00002 0.00000 0.00173 0.00173 -2.98925 D66 0.00493 -0.00001 0.00000 -0.00557 -0.00557 -0.00064 D67 -1.79264 -0.00004 0.00000 -0.00455 -0.00455 -1.79719 D68 1.82386 -0.00001 0.00000 -0.00310 -0.00309 1.82076 D69 1.80074 0.00001 0.00000 -0.00462 -0.00462 1.79612 D70 0.00316 -0.00002 0.00000 -0.00359 -0.00359 -0.00043 D71 -2.66353 0.00001 0.00000 -0.00214 -0.00214 -2.66567 D72 -1.81792 0.00000 0.00000 -0.00366 -0.00367 -1.82159 D73 2.66769 -0.00003 0.00000 -0.00264 -0.00264 2.66505 D74 0.00100 0.00000 0.00000 -0.00119 -0.00119 -0.00019 D75 -1.83969 0.00001 0.00000 0.00259 0.00259 -1.83710 D76 1.29325 0.00000 0.00000 0.00243 0.00244 1.29569 D77 0.09478 0.00002 0.00000 0.00240 0.00239 0.09718 D78 -3.05546 0.00001 0.00000 0.00224 0.00224 -3.05322 D79 2.79730 0.00001 0.00000 0.00295 0.00295 2.80025 D80 -0.35294 0.00000 0.00000 0.00280 0.00279 -0.35014 D81 1.83771 -0.00001 0.00000 -0.00005 -0.00005 1.83766 D82 -1.29525 0.00000 0.00000 0.00023 0.00022 -1.29502 D83 -0.09644 -0.00001 0.00000 -0.00043 -0.00043 -0.09687 D84 3.05378 0.00000 0.00000 -0.00015 -0.00015 3.05363 D85 -2.80062 0.00000 0.00000 0.00093 0.00093 -2.79969 D86 0.34960 0.00001 0.00000 0.00121 0.00121 0.35081 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.023010 0.001800 NO RMS Displacement 0.004863 0.001200 NO Predicted change in Energy=-2.492662D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.200815 -2.446951 0.107059 2 6 0 -0.840462 -2.609035 0.349945 3 6 0 -1.849260 -0.074335 0.226769 4 6 0 -2.718978 -1.144558 0.043644 5 1 0 -2.792136 -3.281607 -0.259743 6 1 0 -3.708924 -0.977356 -0.372192 7 1 0 -2.202648 0.932713 0.017944 8 1 0 -0.399654 -3.596826 0.237772 9 6 0 -0.701873 -0.201822 1.208028 10 1 0 0.083076 0.526368 0.978166 11 1 0 -1.090643 0.082282 2.194833 12 6 0 -0.125949 -1.647998 1.278006 13 1 0 0.951583 -1.655001 1.082762 14 1 0 -0.245617 -2.037497 2.297608 15 8 0 -1.794679 -1.681780 -3.045442 16 6 0 -0.541068 -0.362990 -1.603423 17 6 0 -0.026769 -1.657078 -1.540780 18 1 0 -0.016281 0.552807 -1.367041 19 1 0 0.974807 -1.940497 -1.246679 20 6 0 -1.613957 -0.359547 -2.622043 21 8 0 -2.272733 0.542663 -3.064996 22 6 0 -0.771627 -2.479642 -2.519269 23 8 0 -0.618586 -3.620975 -2.862955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391339 0.000000 3 C 2.401506 2.730852 0.000000 4 C 1.403119 2.401528 1.391159 0.000000 5 H 1.086671 2.152464 3.378210 2.159716 0.000000 6 H 2.159580 3.378155 2.152337 1.086678 2.482483 7 H 3.380840 3.809168 1.087491 2.140634 4.264399 8 H 2.140906 1.087486 3.809123 3.380912 2.463910 9 C 2.915402 2.559334 1.515130 2.512620 4.001078 10 H 3.849106 3.328414 2.158556 3.393646 4.929496 11 H 3.462413 3.272520 2.115019 2.963820 4.498418 12 C 2.512870 1.515064 2.559554 2.915631 3.484523 13 H 3.393641 2.158386 3.328055 3.848810 4.296929 14 H 2.964618 2.115157 3.273232 3.463411 3.817409 15 O 3.269357 3.646777 3.646124 3.268851 3.363702 16 C 3.165976 2.991655 2.268103 2.840241 3.923151 17 C 2.840027 2.267854 2.991785 3.165607 3.453608 18 H 3.992958 3.691147 2.508655 3.489363 4.861503 19 H 3.489080 2.508257 3.691742 3.992806 4.118553 20 C 3.485636 3.806731 2.872707 2.990519 3.937893 21 O 4.359461 4.862759 3.375756 3.565037 4.771191 22 C 2.990192 2.872955 3.806247 3.484702 3.135453 23 O 3.564094 3.375793 4.862058 4.358051 3.408256 6 7 8 9 10 6 H 0.000000 7 H 2.463623 0.000000 8 H 4.264382 4.880147 0.000000 9 C 3.484380 2.226162 3.543837 0.000000 10 H 4.296966 2.512306 4.216863 1.095099 0.000000 11 H 3.816785 2.588173 4.224143 1.098017 1.747887 12 C 4.001329 3.544081 2.225967 1.558208 2.204872 13 H 4.929140 4.216548 2.512078 2.204844 2.350237 14 H 4.499581 4.224807 2.588080 2.182901 2.902132 15 O 3.362561 4.048005 4.048826 4.634275 4.958961 16 C 3.453794 2.658670 3.723935 2.820655 2.800913 17 C 3.922485 3.724391 2.657990 3.182685 3.335354 18 H 4.119070 2.615858 4.465630 2.769564 2.347460 19 H 4.861040 4.466635 2.614606 3.443811 3.439555 20 C 3.135667 2.997670 4.486987 3.940333 4.077533 21 O 3.409442 3.108306 5.617123 4.613089 4.679451 22 C 3.936308 4.486584 2.997956 4.368761 4.690273 23 O 4.768943 5.616486 3.108541 5.316997 5.696226 11 12 13 14 15 11 H 0.000000 12 C 2.182905 0.000000 13 H 2.902678 1.095100 0.000000 14 H 2.284314 1.098007 1.747983 0.000000 15 O 5.573873 4.634437 4.958300 5.574434 0.000000 16 C 3.863554 3.182169 3.333600 4.255503 2.321673 17 C 4.255820 2.820545 2.800027 3.863397 2.321664 18 H 3.750013 3.442651 3.436963 4.493543 3.312568 19 H 4.494633 2.769702 2.346986 3.749775 3.312482 20 C 4.865323 4.368599 4.688900 5.375020 1.400081 21 O 5.410646 5.316892 5.694720 6.286807 2.275317 22 C 5.374754 3.940537 4.077268 4.865643 1.400028 23 O 6.286348 4.613338 4.679655 5.410908 2.275297 16 17 18 19 20 16 C 0.000000 17 C 1.393948 0.000000 18 H 1.081648 2.216729 0.000000 19 H 2.216680 1.081654 2.685760 0.000000 20 C 1.479422 2.317732 2.227103 3.330575 0.000000 21 O 2.440301 3.493773 2.823956 4.474246 1.201739 22 C 2.317789 1.479482 3.330754 2.227150 2.283612 23 O 3.493837 2.440346 4.474482 2.824051 3.418438 21 22 23 21 O 0.000000 22 C 3.418401 0.000000 23 O 4.484742 1.201742 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 0.934372 -0.702228 1.460843 2 6 0 1.311122 -1.365416 0.297200 3 6 0 1.310356 1.365436 0.298675 4 6 0 0.933875 0.700891 1.461415 5 1 0 0.428796 -1.242521 2.256664 6 1 0 0.427664 1.239962 2.257671 7 1 0 1.157114 2.440105 0.233567 8 1 0 1.158228 -2.440041 0.230651 9 6 0 2.397235 0.779771 -0.579568 10 1 0 2.324139 1.176588 -1.597623 11 1 0 3.356604 1.142630 -0.187668 12 6 0 2.397414 -0.778436 -0.580777 13 1 0 2.323441 -1.173648 -1.599393 14 1 0 3.357162 -1.141683 -0.190194 15 8 0 -2.069470 -0.000110 0.377948 16 6 0 -0.381701 0.697065 -1.055769 17 6 0 -0.381633 -0.696882 -1.055872 18 1 0 -0.005110 1.343088 -1.837303 19 1 0 -0.005286 -1.342672 -1.837726 20 6 0 -1.508681 1.141765 -0.206742 21 8 0 -1.937220 2.242268 0.015574 22 6 0 -1.508453 -1.141847 -0.206666 23 8 0 -1.936583 -2.242474 0.015842 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240717 0.8477519 0.6467334 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3799036002 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Endo\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000877 -0.000064 -0.000012 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683396684 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0092 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 0.000044640 0.000086102 0.000017485 2 6 -0.000022848 -0.000057301 -0.000057998 3 6 0.000042067 0.000082239 -0.000003107 4 6 -0.000031863 -0.000162223 -0.000016434 5 1 0.000006768 0.000003068 0.000007753 6 1 0.000000283 0.000013746 0.000023590 7 1 0.000040866 0.000018434 0.000015283 8 1 0.000006544 -0.000007110 0.000028706 9 6 -0.000035499 0.000030420 0.000016128 10 1 0.000006399 0.000007441 -0.000022321 11 1 0.000014128 -0.000005244 0.000005479 12 6 -0.000026617 0.000015787 -0.000020736 13 1 0.000013920 -0.000005069 -0.000000822 14 1 0.000009184 0.000003274 0.000000260 15 8 0.000001789 0.000002575 -0.000033053 16 6 -0.000018835 0.000050735 0.000019123 17 6 0.000037668 -0.000049658 0.000034793 18 1 0.000005255 0.000010194 -0.000019969 19 1 0.000008139 -0.000009560 -0.000016223 20 6 -0.000056764 0.000000302 0.000003437 21 8 -0.000002407 -0.000017312 0.000001878 22 6 -0.000034939 -0.000026867 0.000016882 23 8 -0.000007880 0.000016028 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162223 RMS 0.000033747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091483 RMS 0.000014116 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 14 15 16 17 18 24 25 26 27 30 31 32 33 35 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 --- -0.02289 0.00121 0.00278 0.00753 0.00997 Eigenvalues --- 0.01253 0.01398 0.01701 0.01992 0.02166 Eigenvalues --- 0.02645 0.02806 0.03193 0.03257 0.03590 Eigenvalues --- 0.03736 0.03875 0.04020 0.04147 0.04199 Eigenvalues --- 0.04432 0.04460 0.04901 0.05104 0.06242 Eigenvalues --- 0.06656 0.06916 0.07349 0.07912 0.08743 Eigenvalues --- 0.09359 0.10100 0.10687 0.11659 0.11706 Eigenvalues --- 0.12580 0.15370 0.17673 0.19233 0.20690 Eigenvalues --- 0.21660 0.22922 0.23643 0.25488 0.26040 Eigenvalues --- 0.27262 0.28420 0.28546 0.28810 0.28901 Eigenvalues --- 0.29040 0.29283 0.29326 0.29414 0.29590 Eigenvalues --- 0.29822 0.30005 0.30916 0.36125 0.37190 Eigenvalues --- 0.39439 0.75239 0.76344 Eigenvectors required to have negative eigenvalues: R6 R10 D71 D5 D32 1 0.56761 0.55953 -0.15450 -0.13552 0.13311 D31 D73 D2 D79 D80 1 0.13278 0.13247 -0.12924 0.12872 0.12734 RFO step: Lambda0=4.340399581D-08 Lambda=-3.00494234D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032616 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62925 -0.00004 0.00000 -0.00026 -0.00026 2.62899 R2 2.65151 -0.00005 0.00000 -0.00010 -0.00010 2.65141 R3 2.05351 -0.00001 0.00000 0.00000 0.00000 2.05351 R4 2.05505 0.00001 0.00000 0.00000 0.00000 2.05505 R5 2.86306 0.00001 0.00000 0.00003 0.00003 2.86309 R6 4.28562 -0.00001 0.00000 0.00106 0.00106 4.28668 R7 2.62891 0.00009 0.00000 0.00021 0.00021 2.62912 R8 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R9 2.86318 -0.00003 0.00000 -0.00016 -0.00016 2.86303 R10 4.28609 -0.00001 0.00000 0.00052 0.00052 4.28661 R11 2.05352 0.00000 0.00000 -0.00001 -0.00001 2.05352 R12 2.06944 0.00001 0.00000 0.00003 0.00003 2.06947 R13 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R14 2.94459 0.00002 0.00000 -0.00002 -0.00002 2.94456 R15 2.06944 0.00001 0.00000 0.00004 0.00004 2.06948 R16 2.07493 0.00000 0.00000 0.00002 0.00002 2.07495 R17 2.64577 0.00001 0.00000 -0.00007 -0.00007 2.64570 R18 2.64567 0.00001 0.00000 0.00001 0.00001 2.64568 R19 2.63418 0.00006 0.00000 0.00008 0.00008 2.63426 R20 2.04402 0.00001 0.00000 0.00003 0.00003 2.04405 R21 2.79570 0.00003 0.00000 0.00018 0.00018 2.79588 R22 2.04403 0.00001 0.00000 0.00002 0.00002 2.04405 R23 2.79582 0.00001 0.00000 0.00006 0.00006 2.79587 R24 2.27096 -0.00001 0.00000 -0.00002 -0.00002 2.27094 R25 2.27096 -0.00002 0.00000 -0.00002 -0.00002 2.27094 A1 2.06814 0.00003 0.00000 0.00034 0.00034 2.06848 A2 2.09611 -0.00002 0.00000 -0.00014 -0.00014 2.09597 A3 2.09063 -0.00001 0.00000 -0.00019 -0.00019 2.09045 A4 2.07616 0.00001 0.00000 0.00026 0.00026 2.07642 A5 2.08764 -0.00002 0.00000 -0.00023 -0.00023 2.08741 A6 1.72780 0.00000 0.00000 -0.00023 -0.00023 1.72757 A7 2.03554 0.00001 0.00000 -0.00003 -0.00003 2.03550 A8 1.72121 0.00001 0.00000 0.00034 0.00034 1.72155 A9 1.64609 0.00000 0.00000 -0.00010 -0.00010 1.64598 A10 2.07598 0.00003 0.00000 0.00058 0.00058 2.07656 A11 2.08743 -0.00002 0.00000 -0.00006 -0.00006 2.08738 A12 1.72790 -0.00002 0.00000 -0.00022 -0.00022 1.72768 A13 2.03573 -0.00001 0.00000 -0.00040 -0.00040 2.03533 A14 1.72170 0.00000 0.00000 -0.00021 -0.00021 1.72149 A15 1.64597 0.00002 0.00000 0.00012 0.00012 1.64609 A16 2.06832 0.00000 0.00000 -0.00004 -0.00004 2.06828 A17 2.09040 0.00002 0.00000 0.00020 0.00020 2.09060 A18 2.09616 -0.00001 0.00000 -0.00009 -0.00009 2.09607 A19 1.92935 -0.00001 0.00000 -0.00015 -0.00015 1.92920 A20 1.86726 0.00001 0.00000 0.00015 0.00015 1.86741 A21 1.96825 -0.00001 0.00000 0.00000 0.00000 1.96825 A22 1.84458 0.00000 0.00000 0.00010 0.00010 1.84468 A23 1.94083 0.00001 0.00000 0.00002 0.00002 1.94085 A24 1.90778 -0.00001 0.00000 -0.00012 -0.00012 1.90767 A25 1.96806 0.00002 0.00000 0.00024 0.00024 1.96830 A26 1.92919 -0.00001 0.00000 -0.00003 -0.00003 1.92916 A27 1.86753 0.00000 0.00000 -0.00010 -0.00010 1.86743 A28 1.94079 0.00000 0.00000 0.00004 0.00004 1.94083 A29 1.90779 -0.00001 0.00000 -0.00005 -0.00005 1.90773 A30 1.84474 0.00000 0.00000 -0.00012 -0.00012 1.84462 A31 1.90734 0.00001 0.00000 0.00003 0.00003 1.90737 A32 1.86993 0.00000 0.00000 0.00009 0.00009 1.87002 A33 1.56654 0.00000 0.00000 0.00001 0.00001 1.56655 A34 1.70824 0.00001 0.00000 -0.00027 -0.00027 1.70796 A35 2.21079 0.00000 0.00000 0.00016 0.00016 2.21095 A36 1.87619 -0.00001 0.00000 -0.00002 -0.00002 1.87617 A37 2.09480 0.00000 0.00000 -0.00007 -0.00007 2.09473 A38 1.87002 0.00000 0.00000 -0.00008 -0.00008 1.86994 A39 1.56636 0.00001 0.00000 0.00010 0.00010 1.56646 A40 1.70861 0.00000 0.00000 -0.00047 -0.00047 1.70814 A41 2.21069 0.00000 0.00000 0.00030 0.00030 2.21099 A42 1.87620 -0.00001 0.00000 -0.00003 -0.00003 1.87617 A43 2.09478 0.00000 0.00000 -0.00008 -0.00008 2.09470 A44 1.87510 0.00000 0.00000 0.00006 0.00006 1.87516 A45 2.12561 -0.00001 0.00000 -0.00002 -0.00002 2.12559 A46 2.28244 0.00001 0.00000 -0.00004 -0.00004 2.28241 A47 1.87508 0.00001 0.00000 0.00009 0.00009 1.87518 A48 2.12565 -0.00001 0.00000 -0.00006 -0.00006 2.12559 A49 2.28242 0.00000 0.00000 -0.00003 -0.00003 2.28239 D1 -2.96605 -0.00001 0.00000 -0.00045 -0.00045 -2.96650 D2 0.61811 -0.00001 0.00000 -0.00043 -0.00043 0.61768 D3 -1.13121 0.00000 0.00000 -0.00011 -0.00011 -1.13132 D4 -0.07828 -0.00001 0.00000 -0.00041 -0.00041 -0.07869 D5 -2.77731 0.00000 0.00000 -0.00039 -0.00039 -2.77770 D6 1.75656 0.00000 0.00000 -0.00007 -0.00007 1.75649 D7 -0.00025 0.00000 0.00000 0.00018 0.00018 -0.00007 D8 2.88836 0.00000 0.00000 0.00045 0.00045 2.88881 D9 -2.88883 0.00000 0.00000 0.00013 0.00013 -2.88870 D10 -0.00023 0.00000 0.00000 0.00041 0.00041 0.00018 D11 -0.58466 0.00000 0.00000 0.00026 0.00026 -0.58440 D12 -2.76918 0.00000 0.00000 0.00005 0.00005 -2.76913 D13 1.51349 0.00000 0.00000 0.00027 0.00027 1.51376 D14 2.98947 0.00001 0.00000 0.00021 0.00021 2.98968 D15 0.80496 0.00000 0.00000 0.00000 0.00000 0.80496 D16 -1.19556 0.00001 0.00000 0.00022 0.00022 -1.19534 D17 1.21127 0.00000 0.00000 -0.00012 -0.00012 1.21115 D18 -0.97324 -0.00001 0.00000 -0.00033 -0.00033 -0.97357 D19 -2.97376 0.00000 0.00000 -0.00011 -0.00011 -2.97387 D20 0.98370 -0.00001 0.00000 -0.00038 -0.00038 0.98332 D21 -3.05547 0.00000 0.00000 -0.00004 -0.00004 -3.05550 D22 -0.95585 0.00000 0.00000 -0.00014 -0.00014 -0.95599 D23 3.10105 0.00000 0.00000 -0.00007 -0.00007 3.10098 D24 -0.93811 0.00001 0.00000 0.00027 0.00027 -0.93784 D25 1.16150 0.00001 0.00000 0.00017 0.00017 1.16166 D26 -1.12654 0.00001 0.00000 -0.00007 -0.00007 -1.12661 D27 1.11748 0.00002 0.00000 0.00027 0.00027 1.11775 D28 -3.06609 0.00002 0.00000 0.00017 0.00017 -3.06592 D29 2.96667 0.00000 0.00000 -0.00014 -0.00014 2.96653 D30 0.07892 -0.00001 0.00000 -0.00045 -0.00045 0.07847 D31 -0.61794 0.00000 0.00000 0.00007 0.00007 -0.61786 D32 2.77750 -0.00001 0.00000 -0.00024 -0.00024 2.77726 D33 1.13125 0.00000 0.00000 0.00007 0.00007 1.13132 D34 -1.75649 0.00000 0.00000 -0.00025 -0.00025 -1.75674 D35 2.77025 -0.00001 0.00000 -0.00033 -0.00033 2.76992 D36 -1.51267 0.00000 0.00000 -0.00020 -0.00020 -1.51287 D37 0.58541 -0.00001 0.00000 -0.00025 -0.00025 0.58517 D38 -0.80442 0.00000 0.00000 0.00012 0.00012 -0.80430 D39 1.19584 0.00000 0.00000 0.00025 0.00025 1.19609 D40 -2.98926 0.00000 0.00000 0.00020 0.00020 -2.98906 D41 0.97431 0.00000 0.00000 -0.00013 -0.00013 0.97418 D42 2.97458 0.00001 0.00000 0.00000 0.00000 2.97457 D43 -1.21052 0.00000 0.00000 -0.00005 -0.00005 -1.21058 D44 -0.98256 0.00001 0.00000 -0.00026 -0.00026 -0.98282 D45 3.05645 0.00001 0.00000 -0.00046 -0.00046 3.05599 D46 0.95682 0.00001 0.00000 -0.00037 -0.00037 0.95645 D47 -3.09988 -0.00001 0.00000 -0.00075 -0.00075 -3.10063 D48 0.93913 -0.00002 0.00000 -0.00095 -0.00095 0.93818 D49 -1.16050 -0.00002 0.00000 -0.00086 -0.00086 -1.16136 D50 1.12746 0.00000 0.00000 -0.00033 -0.00033 1.12712 D51 -1.11672 -0.00001 0.00000 -0.00053 -0.00053 -1.11725 D52 3.06683 -0.00001 0.00000 -0.00044 -0.00044 3.06639 D53 -0.00056 0.00000 0.00000 0.00009 0.00009 -0.00047 D54 2.17764 0.00000 0.00000 0.00026 0.00026 2.17790 D55 -2.07543 0.00000 0.00000 0.00011 0.00011 -2.07532 D56 -2.17915 0.00001 0.00000 0.00027 0.00027 -2.17888 D57 -0.00095 0.00001 0.00000 0.00044 0.00044 -0.00051 D58 2.02917 0.00000 0.00000 0.00028 0.00028 2.02945 D59 2.07409 0.00000 0.00000 0.00020 0.00020 2.07428 D60 -2.03090 0.00000 0.00000 0.00037 0.00037 -2.03053 D61 -0.00078 0.00000 0.00000 0.00021 0.00021 -0.00057 D62 -0.16039 0.00001 0.00000 0.00069 0.00069 -0.15970 D63 2.98904 0.00000 0.00000 0.00050 0.00050 2.98954 D64 0.16028 -0.00001 0.00000 -0.00066 -0.00066 0.15962 D65 -2.98925 0.00000 0.00000 -0.00035 -0.00035 -2.98961 D66 -0.00064 0.00001 0.00000 0.00034 0.00034 -0.00030 D67 -1.79719 0.00000 0.00000 0.00013 0.00013 -1.79706 D68 1.82076 0.00000 0.00000 -0.00024 -0.00024 1.82052 D69 1.79612 0.00001 0.00000 0.00051 0.00051 1.79662 D70 -0.00043 0.00000 0.00000 0.00030 0.00030 -0.00013 D71 -2.66567 0.00000 0.00000 -0.00007 -0.00007 -2.66573 D72 -1.82159 0.00001 0.00000 0.00062 0.00062 -1.82097 D73 2.66505 0.00000 0.00000 0.00041 0.00041 2.66546 D74 -0.00019 0.00000 0.00000 0.00004 0.00004 -0.00014 D75 -1.83710 -0.00001 0.00000 -0.00043 -0.00043 -1.83753 D76 1.29569 0.00001 0.00000 -0.00022 -0.00022 1.29547 D77 0.09718 -0.00001 0.00000 -0.00044 -0.00044 0.09673 D78 -3.05322 0.00000 0.00000 -0.00023 -0.00023 -3.05345 D79 2.80025 -0.00001 0.00000 -0.00027 -0.00027 2.79998 D80 -0.35014 0.00000 0.00000 -0.00006 -0.00006 -0.35020 D81 1.83766 0.00000 0.00000 0.00009 0.00009 1.83775 D82 -1.29502 -0.00001 0.00000 -0.00025 -0.00025 -1.29528 D83 -0.09687 0.00001 0.00000 0.00037 0.00037 -0.09649 D84 3.05363 0.00000 0.00000 0.00003 0.00003 3.05366 D85 -2.79969 0.00001 0.00000 -0.00009 -0.00009 -2.79978 D86 0.35081 0.00000 0.00000 -0.00043 -0.00043 0.35038 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001643 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-1.285478D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3913 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4031 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0875 -DE/DX = 0.0 ! ! R5 R(2,12) 1.5151 -DE/DX = 0.0 ! ! R6 R(2,17) 2.2679 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3912 -DE/DX = 0.0001 ! ! R8 R(3,7) 1.0875 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5151 -DE/DX = 0.0 ! ! R10 R(3,16) 2.2681 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0867 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0951 -DE/DX = 0.0 ! ! R13 R(9,11) 1.098 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5582 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0951 -DE/DX = 0.0 ! ! R16 R(12,14) 1.098 -DE/DX = 0.0 ! ! R17 R(15,20) 1.4001 -DE/DX = 0.0 ! ! R18 R(15,22) 1.4 -DE/DX = 0.0 ! ! R19 R(16,17) 1.3939 -DE/DX = 0.0001 ! ! R20 R(16,18) 1.0816 -DE/DX = 0.0 ! ! R21 R(16,20) 1.4794 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0817 -DE/DX = 0.0 ! ! R23 R(17,22) 1.4795 -DE/DX = 0.0 ! ! R24 R(20,21) 1.2017 -DE/DX = 0.0 ! ! R25 R(22,23) 1.2017 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4956 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.0984 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7843 -DE/DX = 0.0 ! ! A4 A(1,2,8) 118.9553 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.6132 -DE/DX = 0.0 ! ! A6 A(1,2,17) 98.9959 -DE/DX = 0.0 ! ! A7 A(8,2,12) 116.6276 -DE/DX = 0.0 ! ! A8 A(8,2,17) 98.6181 -DE/DX = 0.0 ! ! A9 A(12,2,17) 94.3138 -DE/DX = 0.0 ! ! A10 A(4,3,7) 118.9446 -DE/DX = 0.0 ! ! A11 A(4,3,9) 119.601 -DE/DX = 0.0 ! ! A12 A(4,3,16) 99.0015 -DE/DX = 0.0 ! ! A13 A(7,3,9) 116.639 -DE/DX = 0.0 ! ! A14 A(7,3,16) 98.6462 -DE/DX = 0.0 ! ! A15 A(9,3,16) 94.3072 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5062 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7711 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1011 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.5435 -DE/DX = 0.0 ! ! A20 A(3,9,11) 106.9864 -DE/DX = 0.0 ! ! A21 A(3,9,12) 112.7727 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.6868 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.2011 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.3079 -DE/DX = 0.0 ! ! A25 A(2,12,9) 112.7615 -DE/DX = 0.0 ! ! A26 A(2,12,13) 110.5346 -DE/DX = 0.0 ! ! A27 A(2,12,14) 107.0018 -DE/DX = 0.0 ! ! A28 A(9,12,13) 111.1988 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.3081 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.6957 -DE/DX = 0.0 ! ! A31 A(20,15,22) 109.2824 -DE/DX = 0.0 ! ! A32 A(3,16,17) 107.139 -DE/DX = 0.0 ! ! A33 A(3,16,18) 89.7559 -DE/DX = 0.0 ! ! A34 A(3,16,20) 97.8748 -DE/DX = 0.0 ! ! A35 A(17,16,18) 126.6688 -DE/DX = 0.0 ! ! A36 A(17,16,20) 107.4978 -DE/DX = 0.0 ! ! A37 A(18,16,20) 120.0232 -DE/DX = 0.0 ! ! A38 A(2,17,16) 107.1443 -DE/DX = 0.0 ! ! A39 A(2,17,19) 89.7456 -DE/DX = 0.0 ! ! A40 A(2,17,22) 97.8959 -DE/DX = 0.0 ! ! A41 A(16,17,19) 126.6631 -DE/DX = 0.0 ! ! A42 A(16,17,22) 107.4983 -DE/DX = 0.0 ! ! A43 A(19,17,22) 120.022 -DE/DX = 0.0 ! ! A44 A(15,20,16) 107.4353 -DE/DX = 0.0 ! ! A45 A(15,20,21) 121.7884 -DE/DX = 0.0 ! ! A46 A(16,20,21) 130.7743 -DE/DX = 0.0 ! ! A47 A(15,22,17) 107.4343 -DE/DX = 0.0 ! ! A48 A(15,22,23) 121.7907 -DE/DX = 0.0 ! ! A49 A(17,22,23) 130.773 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -169.9419 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 35.4151 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) -64.8137 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -4.485 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -159.128 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 100.6432 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0141 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.4906 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.5179 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0131 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -33.4988 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) -158.6623 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) 86.7165 -DE/DX = 0.0 ! ! D14 D(8,2,12,9) 171.2842 -DE/DX = 0.0 ! ! D15 D(8,2,12,13) 46.1207 -DE/DX = 0.0 ! ! D16 D(8,2,12,14) -68.5005 -DE/DX = 0.0 ! ! D17 D(17,2,12,9) 69.4007 -DE/DX = 0.0 ! ! D18 D(17,2,12,13) -55.7628 -DE/DX = 0.0 ! ! D19 D(17,2,12,14) -170.384 -DE/DX = 0.0 ! ! D20 D(1,2,17,16) 56.3618 -DE/DX = 0.0 ! ! D21 D(1,2,17,19) -175.0653 -DE/DX = 0.0 ! ! D22 D(1,2,17,22) -54.7664 -DE/DX = 0.0 ! ! D23 D(8,2,17,16) 177.6771 -DE/DX = 0.0 ! ! D24 D(8,2,17,19) -53.7499 -DE/DX = 0.0 ! ! D25 D(8,2,17,22) 66.549 -DE/DX = 0.0 ! ! D26 D(12,2,17,16) -64.5461 -DE/DX = 0.0 ! ! D27 D(12,2,17,19) 64.0269 -DE/DX = 0.0 ! ! D28 D(12,2,17,22) -175.6742 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 169.9775 -DE/DX = 0.0 ! ! D30 D(7,3,4,6) 4.522 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) -35.4052 -DE/DX = 0.0 ! ! D32 D(9,3,4,6) 159.1392 -DE/DX = 0.0 ! ! D33 D(16,3,4,1) 64.8159 -DE/DX = 0.0 ! ! D34 D(16,3,4,6) -100.6396 -DE/DX = 0.0 ! ! D35 D(4,3,9,10) 158.7236 -DE/DX = 0.0 ! ! D36 D(4,3,9,11) -86.6697 -DE/DX = 0.0 ! ! D37 D(4,3,9,12) 33.5417 -DE/DX = 0.0 ! ! D38 D(7,3,9,10) -46.0899 -DE/DX = 0.0 ! ! D39 D(7,3,9,11) 68.5168 -DE/DX = 0.0 ! ! D40 D(7,3,9,12) -171.2718 -DE/DX = 0.0 ! ! D41 D(16,3,9,10) 55.824 -DE/DX = 0.0 ! ! D42 D(16,3,9,11) 170.4307 -DE/DX = 0.0 ! ! D43 D(16,3,9,12) -69.3579 -DE/DX = 0.0 ! ! D44 D(4,3,16,17) -56.2964 -DE/DX = 0.0 ! ! D45 D(4,3,16,18) 175.1217 -DE/DX = 0.0 ! ! D46 D(4,3,16,20) 54.8216 -DE/DX = 0.0 ! ! D47 D(7,3,16,17) -177.6099 -DE/DX = 0.0 ! ! D48 D(7,3,16,18) 53.8083 -DE/DX = 0.0 ! ! D49 D(7,3,16,20) -66.4918 -DE/DX = 0.0 ! ! D50 D(9,3,16,17) 64.5984 -DE/DX = 0.0 ! ! D51 D(9,3,16,18) -63.9834 -DE/DX = 0.0 ! ! D52 D(9,3,16,20) 175.7165 -DE/DX = 0.0 ! ! D53 D(3,9,12,2) -0.0322 -DE/DX = 0.0 ! ! D54 D(3,9,12,13) 124.7694 -DE/DX = 0.0 ! ! D55 D(3,9,12,14) -118.9133 -DE/DX = 0.0 ! ! D56 D(10,9,12,2) -124.8561 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -0.0544 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 116.2629 -DE/DX = 0.0 ! ! D59 D(11,9,12,2) 118.8364 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -116.362 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -0.0447 -DE/DX = 0.0 ! ! D62 D(22,15,20,16) -9.1899 -DE/DX = 0.0 ! ! D63 D(22,15,20,21) 171.2594 -DE/DX = 0.0 ! ! D64 D(20,15,22,17) 9.1832 -DE/DX = 0.0 ! ! D65 D(20,15,22,23) -171.2716 -DE/DX = 0.0 ! ! D66 D(3,16,17,2) -0.0368 -DE/DX = 0.0 ! ! D67 D(3,16,17,19) -102.9713 -DE/DX = 0.0 ! ! D68 D(3,16,17,22) 104.3219 -DE/DX = 0.0 ! ! D69 D(18,16,17,2) 102.9099 -DE/DX = 0.0 ! ! D70 D(18,16,17,19) -0.0247 -DE/DX = 0.0 ! ! D71 D(18,16,17,22) -152.7314 -DE/DX = 0.0 ! ! D72 D(20,16,17,2) -104.3695 -DE/DX = 0.0 ! ! D73 D(20,16,17,19) 152.696 -DE/DX = 0.0 ! ! D74 D(20,16,17,22) -0.0108 -DE/DX = 0.0 ! ! D75 D(3,16,20,15) -105.2583 -DE/DX = 0.0 ! ! D76 D(3,16,20,21) 74.2374 -DE/DX = 0.0 ! ! D77 D(17,16,20,15) 5.5679 -DE/DX = 0.0 ! ! D78 D(17,16,20,21) -174.9365 -DE/DX = 0.0 ! ! D79 D(18,16,20,15) 160.4427 -DE/DX = 0.0 ! ! D80 D(18,16,20,21) -20.0617 -DE/DX = 0.0 ! ! D81 D(2,17,22,15) 105.2901 -DE/DX = 0.0 ! ! D82 D(2,17,22,23) -74.1995 -DE/DX = 0.0 ! ! D83 D(16,17,22,15) -5.5501 -DE/DX = 0.0 ! ! D84 D(16,17,22,23) 174.9603 -DE/DX = 0.0 ! ! D85 D(19,17,22,15) -160.4106 -DE/DX = 0.0 ! ! D86 D(19,17,22,23) 20.0998 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.200815 -2.446951 0.107059 2 6 0 -0.840462 -2.609035 0.349945 3 6 0 -1.849260 -0.074335 0.226769 4 6 0 -2.718978 -1.144558 0.043644 5 1 0 -2.792136 -3.281607 -0.259743 6 1 0 -3.708924 -0.977356 -0.372192 7 1 0 -2.202648 0.932713 0.017944 8 1 0 -0.399654 -3.596826 0.237772 9 6 0 -0.701873 -0.201822 1.208028 10 1 0 0.083076 0.526368 0.978166 11 1 0 -1.090643 0.082282 2.194833 12 6 0 -0.125949 -1.647998 1.278006 13 1 0 0.951583 -1.655001 1.082762 14 1 0 -0.245617 -2.037497 2.297608 15 8 0 -1.794679 -1.681780 -3.045442 16 6 0 -0.541068 -0.362990 -1.603423 17 6 0 -0.026769 -1.657078 -1.540780 18 1 0 -0.016281 0.552807 -1.367041 19 1 0 0.974807 -1.940497 -1.246679 20 6 0 -1.613957 -0.359547 -2.622043 21 8 0 -2.272733 0.542663 -3.064996 22 6 0 -0.771627 -2.479642 -2.519269 23 8 0 -0.618586 -3.620975 -2.862955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391339 0.000000 3 C 2.401506 2.730852 0.000000 4 C 1.403119 2.401528 1.391159 0.000000 5 H 1.086671 2.152464 3.378210 2.159716 0.000000 6 H 2.159580 3.378155 2.152337 1.086678 2.482483 7 H 3.380840 3.809168 1.087491 2.140634 4.264399 8 H 2.140906 1.087486 3.809123 3.380912 2.463910 9 C 2.915402 2.559334 1.515130 2.512620 4.001078 10 H 3.849106 3.328414 2.158556 3.393646 4.929496 11 H 3.462413 3.272520 2.115019 2.963820 4.498418 12 C 2.512870 1.515064 2.559554 2.915631 3.484523 13 H 3.393641 2.158386 3.328055 3.848810 4.296929 14 H 2.964618 2.115157 3.273232 3.463411 3.817409 15 O 3.269357 3.646777 3.646124 3.268851 3.363702 16 C 3.165976 2.991655 2.268103 2.840241 3.923151 17 C 2.840027 2.267854 2.991785 3.165607 3.453608 18 H 3.992958 3.691147 2.508655 3.489363 4.861503 19 H 3.489080 2.508257 3.691742 3.992806 4.118553 20 C 3.485636 3.806731 2.872707 2.990519 3.937893 21 O 4.359461 4.862759 3.375756 3.565037 4.771191 22 C 2.990192 2.872955 3.806247 3.484702 3.135453 23 O 3.564094 3.375793 4.862058 4.358051 3.408256 6 7 8 9 10 6 H 0.000000 7 H 2.463623 0.000000 8 H 4.264382 4.880147 0.000000 9 C 3.484380 2.226162 3.543837 0.000000 10 H 4.296966 2.512306 4.216863 1.095099 0.000000 11 H 3.816785 2.588173 4.224143 1.098017 1.747887 12 C 4.001329 3.544081 2.225967 1.558208 2.204872 13 H 4.929140 4.216548 2.512078 2.204844 2.350237 14 H 4.499581 4.224807 2.588080 2.182901 2.902132 15 O 3.362561 4.048005 4.048826 4.634275 4.958961 16 C 3.453794 2.658670 3.723935 2.820655 2.800913 17 C 3.922485 3.724391 2.657990 3.182685 3.335354 18 H 4.119070 2.615858 4.465630 2.769564 2.347460 19 H 4.861040 4.466635 2.614606 3.443811 3.439555 20 C 3.135667 2.997670 4.486987 3.940333 4.077533 21 O 3.409442 3.108306 5.617123 4.613089 4.679451 22 C 3.936308 4.486584 2.997956 4.368761 4.690273 23 O 4.768943 5.616486 3.108541 5.316997 5.696226 11 12 13 14 15 11 H 0.000000 12 C 2.182905 0.000000 13 H 2.902678 1.095100 0.000000 14 H 2.284314 1.098007 1.747983 0.000000 15 O 5.573873 4.634437 4.958300 5.574434 0.000000 16 C 3.863554 3.182169 3.333600 4.255503 2.321673 17 C 4.255820 2.820545 2.800027 3.863397 2.321664 18 H 3.750013 3.442651 3.436963 4.493543 3.312568 19 H 4.494633 2.769702 2.346986 3.749775 3.312482 20 C 4.865323 4.368599 4.688900 5.375020 1.400081 21 O 5.410646 5.316892 5.694720 6.286807 2.275317 22 C 5.374754 3.940537 4.077268 4.865643 1.400028 23 O 6.286348 4.613338 4.679655 5.410908 2.275297 16 17 18 19 20 16 C 0.000000 17 C 1.393948 0.000000 18 H 1.081648 2.216729 0.000000 19 H 2.216680 1.081654 2.685760 0.000000 20 C 1.479422 2.317732 2.227103 3.330575 0.000000 21 O 2.440301 3.493773 2.823956 4.474246 1.201739 22 C 2.317789 1.479482 3.330754 2.227150 2.283612 23 O 3.493837 2.440346 4.474482 2.824051 3.418438 21 22 23 21 O 0.000000 22 C 3.418401 0.000000 23 O 4.484742 1.201742 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 0.934372 -0.702228 1.460843 2 6 0 1.311122 -1.365416 0.297200 3 6 0 1.310356 1.365436 0.298675 4 6 0 0.933875 0.700891 1.461415 5 1 0 0.428796 -1.242521 2.256664 6 1 0 0.427664 1.239962 2.257671 7 1 0 1.157114 2.440105 0.233567 8 1 0 1.158228 -2.440041 0.230651 9 6 0 2.397235 0.779771 -0.579568 10 1 0 2.324139 1.176588 -1.597623 11 1 0 3.356604 1.142630 -0.187668 12 6 0 2.397414 -0.778436 -0.580777 13 1 0 2.323441 -1.173648 -1.599393 14 1 0 3.357162 -1.141683 -0.190194 15 8 0 -2.069470 -0.000110 0.377948 16 6 0 -0.381701 0.697065 -1.055769 17 6 0 -0.381633 -0.696882 -1.055872 18 1 0 -0.005110 1.343088 -1.837303 19 1 0 -0.005286 -1.342672 -1.837726 20 6 0 -1.508681 1.141765 -0.206742 21 8 0 -1.937220 2.242268 0.015574 22 6 0 -1.508453 -1.141847 -0.206666 23 8 0 -1.936583 -2.242474 0.015842 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240717 0.8477519 0.6467334 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.20128 -19.14545 -19.14545 -10.32361 -10.32359 Alpha occ. eigenvalues -- -10.23151 -10.23148 -10.22561 -10.22504 -10.21708 Alpha occ. eigenvalues -- -10.21691 -10.20982 -10.20929 -1.12094 -1.05653 Alpha occ. eigenvalues -- -1.01835 -0.87276 -0.81558 -0.77180 -0.77020 Alpha occ. eigenvalues -- -0.68415 -0.64121 -0.62294 -0.61480 -0.57391 Alpha occ. eigenvalues -- -0.53481 -0.50385 -0.49401 -0.48970 -0.47057 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43822 -0.43491 -0.42618 Alpha occ. eigenvalues -- -0.42027 -0.39956 -0.38853 -0.38175 -0.36457 Alpha occ. eigenvalues -- -0.35779 -0.34491 -0.31580 -0.29679 -0.27218 Alpha occ. eigenvalues -- -0.26655 -0.24231 Alpha virt. eigenvalues -- -0.06773 -0.05258 0.01824 0.05337 0.05759 Alpha virt. eigenvalues -- 0.09715 0.10258 0.10577 0.12024 0.13757 Alpha virt. eigenvalues -- 0.14170 0.15265 0.16665 0.17510 0.17706 Alpha virt. eigenvalues -- 0.19839 0.21242 0.22067 0.22443 0.25427 Alpha virt. eigenvalues -- 0.27491 0.27657 0.30572 0.32446 0.38985 Alpha virt. eigenvalues -- 0.39921 0.42226 0.44299 0.45559 0.46120 Alpha virt. eigenvalues -- 0.48482 0.49902 0.52378 0.54085 0.54212 Alpha virt. eigenvalues -- 0.55882 0.56248 0.57121 0.59323 0.61789 Alpha virt. eigenvalues -- 0.62012 0.63278 0.64376 0.65597 0.67824 Alpha virt. eigenvalues -- 0.70066 0.71691 0.72988 0.75264 0.77415 Alpha virt. eigenvalues -- 0.77522 0.78677 0.81830 0.82095 0.82295 Alpha virt. eigenvalues -- 0.82948 0.83575 0.84459 0.85553 0.86018 Alpha virt. eigenvalues -- 0.86576 0.87608 0.89303 0.90773 0.92057 Alpha virt. eigenvalues -- 0.94366 0.94391 0.97259 0.99763 1.03107 Alpha virt. eigenvalues -- 1.04348 1.04424 1.07566 1.07799 1.08170 Alpha virt. eigenvalues -- 1.14946 1.15945 1.18260 1.19689 1.23763 Alpha virt. eigenvalues -- 1.24291 1.31778 1.35063 1.35633 1.37401 Alpha virt. eigenvalues -- 1.38500 1.40380 1.43688 1.45296 1.48599 Alpha virt. eigenvalues -- 1.50208 1.51630 1.52389 1.61584 1.63373 Alpha virt. eigenvalues -- 1.69145 1.71436 1.72025 1.73005 1.76302 Alpha virt. eigenvalues -- 1.77757 1.77919 1.79645 1.80454 1.82028 Alpha virt. eigenvalues -- 1.82443 1.84877 1.85988 1.86534 1.89847 Alpha virt. eigenvalues -- 1.92892 1.95326 1.96030 1.98630 2.01077 Alpha virt. eigenvalues -- 2.04057 2.05347 2.07181 2.08701 2.08814 Alpha virt. eigenvalues -- 2.13516 2.14462 2.22476 2.22561 2.25999 Alpha virt. eigenvalues -- 2.26703 2.29480 2.29546 2.31469 2.37112 Alpha virt. eigenvalues -- 2.37564 2.38761 2.41452 2.42266 2.46729 Alpha virt. eigenvalues -- 2.52136 2.57999 2.58160 2.62349 2.64347 Alpha virt. eigenvalues -- 2.65793 2.67081 2.67363 2.69207 2.69767 Alpha virt. eigenvalues -- 2.72636 2.81355 2.83424 2.89747 2.92087 Alpha virt. eigenvalues -- 2.99340 3.03259 3.08473 3.14574 3.23702 Alpha virt. eigenvalues -- 4.03889 4.09580 4.10946 4.17764 4.30259 Alpha virt. eigenvalues -- 4.34166 4.40758 4.41737 4.50913 4.54858 Alpha virt. eigenvalues -- 4.55472 4.74093 4.93952 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.896013 0.546389 -0.042823 0.512325 0.372193 -0.045388 2 C 0.546389 4.989271 -0.021654 -0.042818 -0.047003 0.005499 3 C -0.042823 -0.021654 4.989243 0.546421 0.005501 -0.047008 4 C 0.512325 -0.042818 0.546421 4.895997 -0.045381 0.372193 5 H 0.372193 -0.047003 0.005501 -0.045381 0.557623 -0.006167 6 H -0.045388 0.005499 -0.047008 0.372193 -0.006167 0.557658 7 H 0.006675 0.000228 0.364730 -0.038246 -0.000121 -0.006580 8 H -0.038232 0.364717 0.000227 0.006674 -0.006574 -0.000121 9 C -0.028360 -0.031973 0.372827 -0.031220 -0.000087 0.005055 10 H 0.000742 0.001404 -0.033819 0.003595 0.000012 -0.000151 11 H 0.001671 0.001677 -0.035610 -0.005812 -0.000002 -0.000088 12 C -0.031215 0.372827 -0.031955 -0.028363 0.005053 -0.000086 13 H 0.003594 -0.033842 0.001397 0.000742 -0.000151 0.000013 14 H -0.005799 -0.035587 0.001684 0.001665 -0.000088 -0.000002 15 O 0.003585 -0.002025 -0.002035 0.003604 -0.000306 -0.000305 16 C -0.030022 -0.018719 0.100729 -0.003759 -0.000077 0.000665 17 C -0.003754 0.100795 -0.018701 -0.030029 0.000665 -0.000076 18 H 0.000618 0.000945 -0.009900 0.000294 0.000007 -0.000073 19 H 0.000292 -0.009908 0.000945 0.000619 -0.000073 0.000007 20 C -0.000908 0.000234 -0.005486 -0.002574 -0.000065 0.001551 21 O 0.000144 0.000023 -0.002600 -0.002272 0.000002 0.000298 22 C -0.002563 -0.005515 0.000233 -0.000915 0.001551 -0.000066 23 O -0.002274 -0.002598 0.000023 0.000144 0.000300 0.000002 7 8 9 10 11 12 1 C 0.006675 -0.038232 -0.028360 0.000742 0.001671 -0.031215 2 C 0.000228 0.364717 -0.031973 0.001404 0.001677 0.372827 3 C 0.364730 0.000227 0.372827 -0.033819 -0.035610 -0.031955 4 C -0.038246 0.006674 -0.031220 0.003595 -0.005812 -0.028363 5 H -0.000121 -0.006574 -0.000087 0.000012 -0.000002 0.005053 6 H -0.006580 -0.000121 0.005055 -0.000151 -0.000088 -0.000086 7 H 0.559474 -0.000004 -0.045616 -0.001303 -0.000717 0.004710 8 H -0.000004 0.559500 0.004713 -0.000143 -0.000094 -0.045636 9 C -0.045616 0.004713 5.061520 0.364460 0.375134 0.327546 10 H -0.001303 -0.000143 0.364460 0.586992 -0.037924 -0.029471 11 H -0.000717 -0.000094 0.375134 -0.037924 0.570719 -0.032123 12 C 0.004710 -0.045636 0.327546 -0.029471 -0.032123 5.061475 13 H -0.000143 -0.001299 -0.029471 -0.009550 0.004235 0.364450 14 H -0.000094 -0.000721 -0.032123 0.004230 -0.011441 0.375146 15 O 0.000071 0.000070 -0.000007 0.000000 0.000000 -0.000008 16 C -0.013656 0.001419 -0.012750 -0.005208 0.002103 -0.010375 17 C 0.001416 -0.013669 -0.010373 0.001197 0.000187 -0.012764 18 H -0.000241 -0.000042 -0.003138 0.004559 0.000061 -0.000389 19 H -0.000042 -0.000244 -0.000388 -0.000242 0.000014 -0.003149 20 C -0.000206 -0.000021 0.000742 0.000255 -0.000028 0.000133 21 O 0.002781 0.000000 0.000089 0.000004 -0.000001 0.000000 22 C -0.000021 -0.000208 0.000133 -0.000019 0.000002 0.000745 23 O 0.000000 0.002781 0.000000 0.000000 0.000000 0.000089 13 14 15 16 17 18 1 C 0.003594 -0.005799 0.003585 -0.030022 -0.003754 0.000618 2 C -0.033842 -0.035587 -0.002025 -0.018719 0.100795 0.000945 3 C 0.001397 0.001684 -0.002035 0.100729 -0.018701 -0.009900 4 C 0.000742 0.001665 0.003604 -0.003759 -0.030029 0.000294 5 H -0.000151 -0.000088 -0.000306 -0.000077 0.000665 0.000007 6 H 0.000013 -0.000002 -0.000305 0.000665 -0.000076 -0.000073 7 H -0.000143 -0.000094 0.000071 -0.013656 0.001416 -0.000241 8 H -0.001299 -0.000721 0.000070 0.001419 -0.013669 -0.000042 9 C -0.029471 -0.032123 -0.000007 -0.012750 -0.010373 -0.003138 10 H -0.009550 0.004230 0.000000 -0.005208 0.001197 0.004559 11 H 0.004235 -0.011441 0.000000 0.002103 0.000187 0.000061 12 C 0.364450 0.375146 -0.000008 -0.010375 -0.012764 -0.000389 13 H 0.587027 -0.037920 0.000000 0.001201 -0.005214 -0.000243 14 H -0.037920 0.570662 0.000000 0.000187 0.002103 0.000014 15 O 0.000000 0.000000 8.360723 -0.099410 -0.099435 0.002656 16 C 0.001201 0.000187 -0.099410 5.397118 0.368426 0.356129 17 C -0.005214 0.002103 -0.099435 0.368426 5.397268 -0.030392 18 H -0.000243 0.000014 0.002656 0.356129 -0.030392 0.527717 19 H 0.004566 0.000061 0.002655 -0.030387 0.356119 -0.002605 20 C -0.000019 0.000002 0.215506 0.325402 -0.030436 -0.026621 21 O 0.000000 0.000000 -0.065066 -0.074192 0.003665 0.000417 22 C 0.000256 -0.000028 0.215562 -0.030456 0.325364 0.003713 23 O 0.000004 -0.000001 -0.065062 0.003664 -0.074191 -0.000034 19 20 21 22 23 1 C 0.000292 -0.000908 0.000144 -0.002563 -0.002274 2 C -0.009908 0.000234 0.000023 -0.005515 -0.002598 3 C 0.000945 -0.005486 -0.002600 0.000233 0.000023 4 C 0.000619 -0.002574 -0.002272 -0.000915 0.000144 5 H -0.000073 -0.000065 0.000002 0.001551 0.000300 6 H 0.000007 0.001551 0.000298 -0.000066 0.000002 7 H -0.000042 -0.000206 0.002781 -0.000021 0.000000 8 H -0.000244 -0.000021 0.000000 -0.000208 0.002781 9 C -0.000388 0.000742 0.000089 0.000133 0.000000 10 H -0.000242 0.000255 0.000004 -0.000019 0.000000 11 H 0.000014 -0.000028 -0.000001 0.000002 0.000000 12 C -0.003149 0.000133 0.000000 0.000745 0.000089 13 H 0.004566 -0.000019 0.000000 0.000256 0.000004 14 H 0.000061 0.000002 0.000000 -0.000028 -0.000001 15 O 0.002655 0.215506 -0.065066 0.215562 -0.065062 16 C -0.030387 0.325402 -0.074192 -0.030456 0.003664 17 C 0.356119 -0.030436 0.003665 0.325364 -0.074191 18 H -0.002605 -0.026621 0.000417 0.003713 -0.000034 19 H 0.527696 0.003713 -0.000034 -0.026612 0.000418 20 C 0.003713 4.305774 0.610155 -0.025535 0.000059 21 O -0.000034 0.610155 7.984595 0.000058 -0.000027 22 C -0.026612 -0.025535 0.000058 4.305776 0.610130 23 O 0.000418 0.000059 -0.000027 0.610130 7.984611 Mulliken charges: 1 1 C -0.112903 2 C -0.132365 3 C -0.132371 4 C -0.112884 5 H 0.163188 6 H 0.163172 7 H 0.166905 8 H 0.166906 9 C -0.286714 10 H 0.150379 11 H 0.168037 12 C -0.286640 13 H 0.150369 14 H 0.168050 15 O -0.470773 16 C -0.228033 17 C -0.228170 18 H 0.176550 19 H 0.176581 20 C 0.628376 21 O -0.458037 22 C 0.628415 23 O -0.458037 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050285 2 C 0.034541 3 C 0.034533 4 C 0.050287 9 C 0.031702 12 C 0.031779 15 O -0.470773 16 C -0.051483 17 C -0.051589 20 C 0.628376 21 O -0.458037 22 C 0.628415 23 O -0.458037 Electronic spatial extent (au): = 1919.8704 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9143 Y= 0.0000 Z= -1.5512 Tot= 6.1144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1755 YY= -82.0861 ZZ= -69.1605 XY= 0.0015 XZ= 0.6953 YZ= 0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7015 YY= -4.6120 ZZ= 8.3135 XY= 0.0015 XZ= 0.6953 YZ= 0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.7884 YYY= 0.0049 ZZZ= 1.7536 XYY= 27.6176 XXY= -0.0078 XXZ= -9.5797 XZZ= -7.9217 YZZ= -0.0034 YYZ= -0.9967 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.6989 YYYY= -846.9264 ZZZZ= -371.7474 XXXY= 0.0211 XXXZ= 3.5467 YYYX= 0.0015 YYYZ= 0.0102 ZZZX= -14.3654 ZZZY= -0.0108 XXYY= -393.4741 XXZZ= -282.7851 YYZZ= -183.2084 XXYZ= 0.0116 YYXZ= -1.2342 ZZXY= -0.0006 N-N= 8.133799036002D+02 E-N=-3.054130772581D+03 KE= 6.071007593306D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP66|FTS|RB3LYP|6-31G(d)|C10H10O3|KWL11|20 -Mar-2014|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connec tivity||Title Card Required||0,1|C,-2.2008153541,-2.446951332,0.107058 9464|C,-0.8404624564,-2.6090351901,0.3499450081|C,-1.8492596767,-0.074 3347951,0.2267688837|C,-2.7189784156,-1.1445580714,0.0436435931|H,-2.7 921359469,-3.28160712,-0.2597426547|H,-3.7089244362,-0.9773557513,-0.3 721917858|H,-2.2026484771,0.9327131662,0.0179436037|H,-0.3996539554,-3 .5968256405,0.2377723826|C,-0.7018731153,-0.2018221256,1.2080284357|H, 0.0830763026,0.5263676867,0.9781659274|H,-1.0906431309,0.0822815553,2. 1948333552|C,-0.125948605,-1.6479982243,1.2780060032|H,0.9515831522,-1 .6550005804,1.0827622851|H,-0.2456172014,-2.0374969077,2.2976083341|O, -1.7946788849,-1.6817796881,-3.0454417948|C,-0.5410676822,-0.362990096 8,-1.603422886|C,-0.0267687265,-1.6570777857,-1.540779623|H,-0.0162808 161,0.5528069411,-1.3670412499|H,0.9748074333,-1.9404965845,-1.2466785 85|C,-1.6139569477,-0.3595472016,-2.6220432925|O,-2.2727333674,0.54266 33356,-3.0649955015|C,-0.7716269621,-2.4796417655,-2.519268894|O,-0.61 85858903,-3.6209753145,-2.8629553209||Version=EM64W-G09RevD.01|State=1 -A|HF=-612.6833967|RMSD=4.439e-009|RMSF=3.375e-005|Dipole=0.822039,0.4 339309,2.2187353|Quadrupole=4.6575441,-2.2127498,-2.4447944,3.1338894, -1.607052,-0.5895059|PG=C01 [X(C10H10O3)]||@ HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 Job cpu time: 0 days 1 hours 49 minutes 15.0 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 19:00:23 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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\Da\3. 6-31G\Endo\3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.2008153541,-2.446951332,0.1070589464 C,0,-0.8404624564,-2.6090351901,0.3499450081 C,0,-1.8492596767,-0.0743347951,0.2267688837 C,0,-2.7189784156,-1.1445580714,0.0436435931 H,0,-2.7921359469,-3.28160712,-0.2597426547 H,0,-3.7089244362,-0.9773557513,-0.3721917858 H,0,-2.2026484771,0.9327131662,0.0179436037 H,0,-0.3996539554,-3.5968256405,0.2377723826 C,0,-0.7018731153,-0.2018221256,1.2080284357 H,0,0.0830763026,0.5263676867,0.9781659274 H,0,-1.0906431309,0.0822815553,2.1948333552 C,0,-0.125948605,-1.6479982243,1.2780060032 H,0,0.9515831522,-1.6550005804,1.0827622851 H,0,-0.2456172014,-2.0374969077,2.2976083341 O,0,-1.7946788849,-1.6817796881,-3.0454417948 C,0,-0.5410676822,-0.3629900968,-1.603422886 C,0,-0.0267687265,-1.6570777857,-1.540779623 H,0,-0.0162808161,0.5528069411,-1.3670412499 H,0,0.9748074333,-1.9404965845,-1.246678585 C,0,-1.6139569477,-0.3595472016,-2.6220432925 O,0,-2.2727333674,0.5426633356,-3.0649955015 C,0,-0.7716269621,-2.4796417655,-2.519268894 O,0,-0.6185858903,-3.6209753145,-2.8629553209 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3913 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4031 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0867 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0875 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.5151 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.2679 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3912 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0875 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.5151 calculate D2E/DX2 analytically ! ! R10 R(3,16) 2.2681 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0867 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0951 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.098 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5582 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0951 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.098 calculate D2E/DX2 analytically ! ! R17 R(15,20) 1.4001 calculate D2E/DX2 analytically ! ! R18 R(15,22) 1.4 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.3939 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.0816 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.4794 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.0817 calculate D2E/DX2 analytically ! ! R23 R(17,22) 1.4795 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.2017 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.2017 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4956 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.0984 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7843 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 118.9553 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.6132 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 98.9959 calculate D2E/DX2 analytically ! ! A7 A(8,2,12) 116.6276 calculate D2E/DX2 analytically ! ! A8 A(8,2,17) 98.6181 calculate D2E/DX2 analytically ! ! A9 A(12,2,17) 94.3138 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 118.9446 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 119.601 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 99.0015 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 116.639 calculate D2E/DX2 analytically ! ! A14 A(7,3,16) 98.6462 calculate D2E/DX2 analytically ! ! A15 A(9,3,16) 94.3072 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5062 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7711 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.1011 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 110.5435 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 106.9864 calculate D2E/DX2 analytically ! ! A21 A(3,9,12) 112.7727 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.6868 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 111.2011 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.3079 calculate D2E/DX2 analytically ! ! A25 A(2,12,9) 112.7615 calculate D2E/DX2 analytically ! ! A26 A(2,12,13) 110.5346 calculate D2E/DX2 analytically ! ! A27 A(2,12,14) 107.0018 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 111.1988 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 109.3081 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.6957 calculate D2E/DX2 analytically ! ! A31 A(20,15,22) 109.2824 calculate D2E/DX2 analytically ! ! A32 A(3,16,17) 107.139 calculate D2E/DX2 analytically ! ! A33 A(3,16,18) 89.7559 calculate D2E/DX2 analytically ! ! A34 A(3,16,20) 97.8748 calculate D2E/DX2 analytically ! ! A35 A(17,16,18) 126.6688 calculate D2E/DX2 analytically ! ! A36 A(17,16,20) 107.4978 calculate D2E/DX2 analytically ! ! A37 A(18,16,20) 120.0232 calculate D2E/DX2 analytically ! ! A38 A(2,17,16) 107.1443 calculate D2E/DX2 analytically ! ! A39 A(2,17,19) 89.7456 calculate D2E/DX2 analytically ! ! A40 A(2,17,22) 97.8959 calculate D2E/DX2 analytically ! ! A41 A(16,17,19) 126.6631 calculate D2E/DX2 analytically ! ! A42 A(16,17,22) 107.4983 calculate D2E/DX2 analytically ! ! A43 A(19,17,22) 120.022 calculate D2E/DX2 analytically ! ! A44 A(15,20,16) 107.4353 calculate D2E/DX2 analytically ! ! A45 A(15,20,21) 121.7884 calculate D2E/DX2 analytically ! ! A46 A(16,20,21) 130.7743 calculate D2E/DX2 analytically ! ! A47 A(15,22,17) 107.4343 calculate D2E/DX2 analytically ! ! A48 A(15,22,23) 121.7907 calculate D2E/DX2 analytically ! ! A49 A(17,22,23) 130.773 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -169.9419 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 35.4151 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) -64.8137 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) -4.485 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -159.128 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 100.6432 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0141 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 165.4906 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -165.5179 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0131 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,9) -33.4988 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) -158.6623 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) 86.7165 calculate D2E/DX2 analytically ! ! D14 D(8,2,12,9) 171.2842 calculate D2E/DX2 analytically ! ! D15 D(8,2,12,13) 46.1207 calculate D2E/DX2 analytically ! ! D16 D(8,2,12,14) -68.5005 calculate D2E/DX2 analytically ! ! D17 D(17,2,12,9) 69.4007 calculate D2E/DX2 analytically ! ! D18 D(17,2,12,13) -55.7628 calculate D2E/DX2 analytically ! ! D19 D(17,2,12,14) -170.384 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,16) 56.3618 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,19) -175.0653 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,22) -54.7664 calculate D2E/DX2 analytically ! ! D23 D(8,2,17,16) 177.6771 calculate D2E/DX2 analytically ! ! D24 D(8,2,17,19) -53.7499 calculate D2E/DX2 analytically ! ! D25 D(8,2,17,22) 66.549 calculate D2E/DX2 analytically ! ! D26 D(12,2,17,16) -64.5461 calculate D2E/DX2 analytically ! ! D27 D(12,2,17,19) 64.0269 calculate D2E/DX2 analytically ! ! D28 D(12,2,17,22) -175.6742 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 169.9775 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,6) 4.522 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) -35.4052 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,6) 159.1392 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,1) 64.8159 calculate D2E/DX2 analytically ! ! D34 D(16,3,4,6) -100.6396 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,10) 158.7236 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,11) -86.6697 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,12) 33.5417 calculate D2E/DX2 analytically ! ! D38 D(7,3,9,10) -46.0899 calculate D2E/DX2 analytically ! ! D39 D(7,3,9,11) 68.5168 calculate D2E/DX2 analytically ! ! D40 D(7,3,9,12) -171.2718 calculate D2E/DX2 analytically ! ! D41 D(16,3,9,10) 55.824 calculate D2E/DX2 analytically ! ! D42 D(16,3,9,11) 170.4307 calculate D2E/DX2 analytically ! ! D43 D(16,3,9,12) -69.3579 calculate D2E/DX2 analytically ! ! D44 D(4,3,16,17) -56.2964 calculate D2E/DX2 analytically ! ! D45 D(4,3,16,18) 175.1217 calculate D2E/DX2 analytically ! ! D46 D(4,3,16,20) 54.8216 calculate D2E/DX2 analytically ! ! D47 D(7,3,16,17) -177.6099 calculate D2E/DX2 analytically ! ! D48 D(7,3,16,18) 53.8083 calculate D2E/DX2 analytically ! ! D49 D(7,3,16,20) -66.4918 calculate D2E/DX2 analytically ! ! D50 D(9,3,16,17) 64.5984 calculate D2E/DX2 analytically ! ! D51 D(9,3,16,18) -63.9834 calculate D2E/DX2 analytically ! ! D52 D(9,3,16,20) 175.7165 calculate D2E/DX2 analytically ! ! D53 D(3,9,12,2) -0.0322 calculate D2E/DX2 analytically ! ! D54 D(3,9,12,13) 124.7694 calculate D2E/DX2 analytically ! ! D55 D(3,9,12,14) -118.9133 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,2) -124.8561 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) -0.0544 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 116.2629 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,2) 118.8364 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -116.362 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -0.0447 calculate D2E/DX2 analytically ! ! D62 D(22,15,20,16) -9.1899 calculate D2E/DX2 analytically ! ! D63 D(22,15,20,21) 171.2594 calculate D2E/DX2 analytically ! ! D64 D(20,15,22,17) 9.1832 calculate D2E/DX2 analytically ! ! D65 D(20,15,22,23) -171.2716 calculate D2E/DX2 analytically ! ! D66 D(3,16,17,2) -0.0368 calculate D2E/DX2 analytically ! ! D67 D(3,16,17,19) -102.9713 calculate D2E/DX2 analytically ! ! D68 D(3,16,17,22) 104.3219 calculate D2E/DX2 analytically ! ! D69 D(18,16,17,2) 102.9099 calculate D2E/DX2 analytically ! ! D70 D(18,16,17,19) -0.0247 calculate D2E/DX2 analytically ! ! D71 D(18,16,17,22) -152.7314 calculate D2E/DX2 analytically ! ! D72 D(20,16,17,2) -104.3695 calculate D2E/DX2 analytically ! ! D73 D(20,16,17,19) 152.696 calculate D2E/DX2 analytically ! ! D74 D(20,16,17,22) -0.0108 calculate D2E/DX2 analytically ! ! D75 D(3,16,20,15) -105.2583 calculate D2E/DX2 analytically ! ! D76 D(3,16,20,21) 74.2374 calculate D2E/DX2 analytically ! ! D77 D(17,16,20,15) 5.5679 calculate D2E/DX2 analytically ! ! D78 D(17,16,20,21) -174.9365 calculate D2E/DX2 analytically ! ! D79 D(18,16,20,15) 160.4427 calculate D2E/DX2 analytically ! ! D80 D(18,16,20,21) -20.0617 calculate D2E/DX2 analytically ! ! D81 D(2,17,22,15) 105.2901 calculate D2E/DX2 analytically ! ! D82 D(2,17,22,23) -74.1995 calculate D2E/DX2 analytically ! ! D83 D(16,17,22,15) -5.5501 calculate D2E/DX2 analytically ! ! D84 D(16,17,22,23) 174.9603 calculate D2E/DX2 analytically ! ! D85 D(19,17,22,15) -160.4106 calculate D2E/DX2 analytically ! ! D86 D(19,17,22,23) 20.0998 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 -2.200815 -2.446951 0.107059 2 6 0 -0.840462 -2.609035 0.349945 3 6 0 -1.849260 -0.074335 0.226769 4 6 0 -2.718978 -1.144558 0.043644 5 1 0 -2.792136 -3.281607 -0.259743 6 1 0 -3.708924 -0.977356 -0.372192 7 1 0 -2.202648 0.932713 0.017944 8 1 0 -0.399654 -3.596826 0.237772 9 6 0 -0.701873 -0.201822 1.208028 10 1 0 0.083076 0.526368 0.978166 11 1 0 -1.090643 0.082282 2.194833 12 6 0 -0.125949 -1.647998 1.278006 13 1 0 0.951583 -1.655001 1.082762 14 1 0 -0.245617 -2.037497 2.297608 15 8 0 -1.794679 -1.681780 -3.045442 16 6 0 -0.541068 -0.362990 -1.603423 17 6 0 -0.026769 -1.657078 -1.540780 18 1 0 -0.016281 0.552807 -1.367041 19 1 0 0.974807 -1.940497 -1.246679 20 6 0 -1.613957 -0.359547 -2.622043 21 8 0 -2.272733 0.542663 -3.064996 22 6 0 -0.771627 -2.479642 -2.519269 23 8 0 -0.618586 -3.620975 -2.862955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391339 0.000000 3 C 2.401506 2.730852 0.000000 4 C 1.403119 2.401528 1.391159 0.000000 5 H 1.086671 2.152464 3.378210 2.159716 0.000000 6 H 2.159580 3.378155 2.152337 1.086678 2.482483 7 H 3.380840 3.809168 1.087491 2.140634 4.264399 8 H 2.140906 1.087486 3.809123 3.380912 2.463910 9 C 2.915402 2.559334 1.515130 2.512620 4.001078 10 H 3.849106 3.328414 2.158556 3.393646 4.929496 11 H 3.462413 3.272520 2.115019 2.963820 4.498418 12 C 2.512870 1.515064 2.559554 2.915631 3.484523 13 H 3.393641 2.158386 3.328055 3.848810 4.296929 14 H 2.964618 2.115157 3.273232 3.463411 3.817409 15 O 3.269357 3.646777 3.646124 3.268851 3.363702 16 C 3.165976 2.991655 2.268103 2.840241 3.923151 17 C 2.840027 2.267854 2.991785 3.165607 3.453608 18 H 3.992958 3.691147 2.508655 3.489363 4.861503 19 H 3.489080 2.508257 3.691742 3.992806 4.118553 20 C 3.485636 3.806731 2.872707 2.990519 3.937893 21 O 4.359461 4.862759 3.375756 3.565037 4.771191 22 C 2.990192 2.872955 3.806247 3.484702 3.135453 23 O 3.564094 3.375793 4.862058 4.358051 3.408256 6 7 8 9 10 6 H 0.000000 7 H 2.463623 0.000000 8 H 4.264382 4.880147 0.000000 9 C 3.484380 2.226162 3.543837 0.000000 10 H 4.296966 2.512306 4.216863 1.095099 0.000000 11 H 3.816785 2.588173 4.224143 1.098017 1.747887 12 C 4.001329 3.544081 2.225967 1.558208 2.204872 13 H 4.929140 4.216548 2.512078 2.204844 2.350237 14 H 4.499581 4.224807 2.588080 2.182901 2.902132 15 O 3.362561 4.048005 4.048826 4.634275 4.958961 16 C 3.453794 2.658670 3.723935 2.820655 2.800913 17 C 3.922485 3.724391 2.657990 3.182685 3.335354 18 H 4.119070 2.615858 4.465630 2.769564 2.347460 19 H 4.861040 4.466635 2.614606 3.443811 3.439555 20 C 3.135667 2.997670 4.486987 3.940333 4.077533 21 O 3.409442 3.108306 5.617123 4.613089 4.679451 22 C 3.936308 4.486584 2.997956 4.368761 4.690273 23 O 4.768943 5.616486 3.108541 5.316997 5.696226 11 12 13 14 15 11 H 0.000000 12 C 2.182905 0.000000 13 H 2.902678 1.095100 0.000000 14 H 2.284314 1.098007 1.747983 0.000000 15 O 5.573873 4.634437 4.958300 5.574434 0.000000 16 C 3.863554 3.182169 3.333600 4.255503 2.321673 17 C 4.255820 2.820545 2.800027 3.863397 2.321664 18 H 3.750013 3.442651 3.436963 4.493543 3.312568 19 H 4.494633 2.769702 2.346986 3.749775 3.312482 20 C 4.865323 4.368599 4.688900 5.375020 1.400081 21 O 5.410646 5.316892 5.694720 6.286807 2.275317 22 C 5.374754 3.940537 4.077268 4.865643 1.400028 23 O 6.286348 4.613338 4.679655 5.410908 2.275297 16 17 18 19 20 16 C 0.000000 17 C 1.393948 0.000000 18 H 1.081648 2.216729 0.000000 19 H 2.216680 1.081654 2.685760 0.000000 20 C 1.479422 2.317732 2.227103 3.330575 0.000000 21 O 2.440301 3.493773 2.823956 4.474246 1.201739 22 C 2.317789 1.479482 3.330754 2.227150 2.283612 23 O 3.493837 2.440346 4.474482 2.824051 3.418438 21 22 23 21 O 0.000000 22 C 3.418401 0.000000 23 O 4.484742 1.201742 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 0.934372 -0.702228 1.460843 2 6 0 1.311122 -1.365416 0.297200 3 6 0 1.310356 1.365436 0.298675 4 6 0 0.933875 0.700891 1.461415 5 1 0 0.428796 -1.242521 2.256664 6 1 0 0.427664 1.239962 2.257671 7 1 0 1.157114 2.440105 0.233567 8 1 0 1.158228 -2.440041 0.230651 9 6 0 2.397235 0.779771 -0.579568 10 1 0 2.324139 1.176588 -1.597623 11 1 0 3.356604 1.142630 -0.187668 12 6 0 2.397414 -0.778436 -0.580777 13 1 0 2.323441 -1.173648 -1.599393 14 1 0 3.357162 -1.141683 -0.190194 15 8 0 -2.069470 -0.000110 0.377948 16 6 0 -0.381701 0.697065 -1.055769 17 6 0 -0.381633 -0.696882 -1.055872 18 1 0 -0.005110 1.343088 -1.837303 19 1 0 -0.005286 -1.342672 -1.837726 20 6 0 -1.508681 1.141765 -0.206742 21 8 0 -1.937220 2.242268 0.015574 22 6 0 -1.508453 -1.141847 -0.206666 23 8 0 -1.936583 -2.242474 0.015842 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240717 0.8477519 0.6467334 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3799036002 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Physicial computational\Da\3. 6-31G\Endo\3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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(RB3LYP) = -612.683396684 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.76D+02 8.45D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.25D+01 6.82D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.44D-01 1.30D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.67D-03 1.59D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.18D-05 5.87D-04. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-08 1.65D-05. 5 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.50D-12 3.41D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 6.64D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 415 with 72 vectors. Isotropic polarizability for W= 0.000000 110.24 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.20128 -19.14545 -19.14545 -10.32361 -10.32359 Alpha occ. eigenvalues -- -10.23151 -10.23148 -10.22561 -10.22504 -10.21708 Alpha occ. eigenvalues -- -10.21691 -10.20982 -10.20929 -1.12094 -1.05653 Alpha occ. eigenvalues -- -1.01835 -0.87276 -0.81558 -0.77180 -0.77020 Alpha occ. eigenvalues -- -0.68415 -0.64121 -0.62294 -0.61480 -0.57391 Alpha occ. eigenvalues -- -0.53481 -0.50385 -0.49401 -0.48970 -0.47057 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43822 -0.43491 -0.42618 Alpha occ. eigenvalues -- -0.42027 -0.39956 -0.38853 -0.38175 -0.36457 Alpha occ. eigenvalues -- -0.35779 -0.34491 -0.31580 -0.29679 -0.27218 Alpha occ. eigenvalues -- -0.26655 -0.24231 Alpha virt. eigenvalues -- -0.06773 -0.05258 0.01824 0.05337 0.05759 Alpha virt. eigenvalues -- 0.09715 0.10258 0.10577 0.12024 0.13757 Alpha virt. eigenvalues -- 0.14170 0.15265 0.16665 0.17510 0.17706 Alpha virt. eigenvalues -- 0.19839 0.21242 0.22067 0.22443 0.25427 Alpha virt. eigenvalues -- 0.27491 0.27657 0.30572 0.32446 0.38985 Alpha virt. eigenvalues -- 0.39921 0.42226 0.44299 0.45559 0.46120 Alpha virt. eigenvalues -- 0.48482 0.49902 0.52378 0.54085 0.54212 Alpha virt. eigenvalues -- 0.55882 0.56248 0.57121 0.59323 0.61789 Alpha virt. eigenvalues -- 0.62012 0.63278 0.64376 0.65597 0.67824 Alpha virt. eigenvalues -- 0.70066 0.71691 0.72988 0.75264 0.77415 Alpha virt. eigenvalues -- 0.77522 0.78677 0.81830 0.82095 0.82295 Alpha virt. eigenvalues -- 0.82948 0.83575 0.84459 0.85553 0.86018 Alpha virt. eigenvalues -- 0.86576 0.87608 0.89303 0.90773 0.92057 Alpha virt. eigenvalues -- 0.94366 0.94391 0.97259 0.99763 1.03107 Alpha virt. eigenvalues -- 1.04348 1.04424 1.07566 1.07799 1.08170 Alpha virt. eigenvalues -- 1.14946 1.15945 1.18260 1.19689 1.23763 Alpha virt. eigenvalues -- 1.24291 1.31778 1.35063 1.35633 1.37401 Alpha virt. eigenvalues -- 1.38500 1.40380 1.43688 1.45296 1.48599 Alpha virt. eigenvalues -- 1.50208 1.51630 1.52389 1.61584 1.63373 Alpha virt. eigenvalues -- 1.69145 1.71436 1.72025 1.73005 1.76302 Alpha virt. eigenvalues -- 1.77757 1.77919 1.79645 1.80454 1.82028 Alpha virt. eigenvalues -- 1.82443 1.84877 1.85988 1.86534 1.89847 Alpha virt. eigenvalues -- 1.92892 1.95326 1.96030 1.98630 2.01077 Alpha virt. eigenvalues -- 2.04057 2.05347 2.07181 2.08701 2.08814 Alpha virt. eigenvalues -- 2.13516 2.14462 2.22476 2.22561 2.25999 Alpha virt. eigenvalues -- 2.26703 2.29480 2.29546 2.31469 2.37112 Alpha virt. eigenvalues -- 2.37564 2.38761 2.41452 2.42266 2.46729 Alpha virt. eigenvalues -- 2.52136 2.57999 2.58160 2.62349 2.64347 Alpha virt. eigenvalues -- 2.65793 2.67081 2.67363 2.69207 2.69767 Alpha virt. eigenvalues -- 2.72636 2.81355 2.83424 2.89747 2.92087 Alpha virt. eigenvalues -- 2.99340 3.03259 3.08473 3.14574 3.23702 Alpha virt. eigenvalues -- 4.03889 4.09580 4.10946 4.17764 4.30259 Alpha virt. eigenvalues -- 4.34166 4.40758 4.41737 4.50913 4.54858 Alpha virt. eigenvalues -- 4.55472 4.74093 4.93952 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.896014 0.546389 -0.042823 0.512325 0.372193 -0.045388 2 C 0.546389 4.989272 -0.021654 -0.042818 -0.047003 0.005499 3 C -0.042823 -0.021654 4.989243 0.546421 0.005501 -0.047008 4 C 0.512325 -0.042818 0.546421 4.895996 -0.045381 0.372193 5 H 0.372193 -0.047003 0.005501 -0.045381 0.557623 -0.006167 6 H -0.045388 0.005499 -0.047008 0.372193 -0.006167 0.557658 7 H 0.006675 0.000228 0.364730 -0.038245 -0.000121 -0.006580 8 H -0.038232 0.364717 0.000227 0.006674 -0.006574 -0.000121 9 C -0.028360 -0.031973 0.372827 -0.031220 -0.000087 0.005055 10 H 0.000742 0.001404 -0.033819 0.003595 0.000012 -0.000151 11 H 0.001671 0.001677 -0.035610 -0.005812 -0.000002 -0.000088 12 C -0.031215 0.372827 -0.031955 -0.028363 0.005053 -0.000086 13 H 0.003594 -0.033842 0.001397 0.000742 -0.000151 0.000013 14 H -0.005799 -0.035587 0.001684 0.001665 -0.000088 -0.000002 15 O 0.003585 -0.002025 -0.002035 0.003604 -0.000306 -0.000305 16 C -0.030022 -0.018719 0.100729 -0.003759 -0.000077 0.000665 17 C -0.003754 0.100795 -0.018701 -0.030029 0.000665 -0.000076 18 H 0.000618 0.000945 -0.009900 0.000294 0.000007 -0.000073 19 H 0.000292 -0.009908 0.000945 0.000619 -0.000073 0.000007 20 C -0.000908 0.000234 -0.005486 -0.002574 -0.000065 0.001551 21 O 0.000144 0.000023 -0.002600 -0.002272 0.000002 0.000298 22 C -0.002563 -0.005515 0.000233 -0.000915 0.001551 -0.000066 23 O -0.002274 -0.002598 0.000023 0.000144 0.000300 0.000002 7 8 9 10 11 12 1 C 0.006675 -0.038232 -0.028360 0.000742 0.001671 -0.031215 2 C 0.000228 0.364717 -0.031973 0.001404 0.001677 0.372827 3 C 0.364730 0.000227 0.372827 -0.033819 -0.035610 -0.031955 4 C -0.038245 0.006674 -0.031220 0.003595 -0.005812 -0.028363 5 H -0.000121 -0.006574 -0.000087 0.000012 -0.000002 0.005053 6 H -0.006580 -0.000121 0.005055 -0.000151 -0.000088 -0.000086 7 H 0.559474 -0.000004 -0.045616 -0.001303 -0.000717 0.004710 8 H -0.000004 0.559500 0.004713 -0.000143 -0.000094 -0.045636 9 C -0.045616 0.004713 5.061520 0.364460 0.375134 0.327546 10 H -0.001303 -0.000143 0.364460 0.586992 -0.037924 -0.029471 11 H -0.000717 -0.000094 0.375134 -0.037924 0.570719 -0.032123 12 C 0.004710 -0.045636 0.327546 -0.029471 -0.032123 5.061475 13 H -0.000143 -0.001299 -0.029471 -0.009550 0.004235 0.364450 14 H -0.000094 -0.000721 -0.032123 0.004230 -0.011441 0.375146 15 O 0.000071 0.000070 -0.000007 0.000000 0.000000 -0.000008 16 C -0.013656 0.001419 -0.012750 -0.005208 0.002103 -0.010375 17 C 0.001416 -0.013669 -0.010373 0.001197 0.000187 -0.012764 18 H -0.000241 -0.000042 -0.003138 0.004559 0.000061 -0.000389 19 H -0.000042 -0.000244 -0.000388 -0.000242 0.000014 -0.003149 20 C -0.000206 -0.000021 0.000742 0.000255 -0.000028 0.000133 21 O 0.002781 0.000000 0.000089 0.000004 -0.000001 0.000000 22 C -0.000021 -0.000208 0.000133 -0.000019 0.000002 0.000745 23 O 0.000000 0.002781 0.000000 0.000000 0.000000 0.000089 13 14 15 16 17 18 1 C 0.003594 -0.005799 0.003585 -0.030022 -0.003754 0.000618 2 C -0.033842 -0.035587 -0.002025 -0.018719 0.100795 0.000945 3 C 0.001397 0.001684 -0.002035 0.100729 -0.018701 -0.009900 4 C 0.000742 0.001665 0.003604 -0.003759 -0.030029 0.000294 5 H -0.000151 -0.000088 -0.000306 -0.000077 0.000665 0.000007 6 H 0.000013 -0.000002 -0.000305 0.000665 -0.000076 -0.000073 7 H -0.000143 -0.000094 0.000071 -0.013656 0.001416 -0.000241 8 H -0.001299 -0.000721 0.000070 0.001419 -0.013669 -0.000042 9 C -0.029471 -0.032123 -0.000007 -0.012750 -0.010373 -0.003138 10 H -0.009550 0.004230 0.000000 -0.005208 0.001197 0.004559 11 H 0.004235 -0.011441 0.000000 0.002103 0.000187 0.000061 12 C 0.364450 0.375146 -0.000008 -0.010375 -0.012764 -0.000389 13 H 0.587027 -0.037920 0.000000 0.001201 -0.005214 -0.000243 14 H -0.037920 0.570662 0.000000 0.000187 0.002103 0.000014 15 O 0.000000 0.000000 8.360723 -0.099410 -0.099435 0.002656 16 C 0.001201 0.000187 -0.099410 5.397119 0.368426 0.356129 17 C -0.005214 0.002103 -0.099435 0.368426 5.397269 -0.030392 18 H -0.000243 0.000014 0.002656 0.356129 -0.030392 0.527716 19 H 0.004566 0.000061 0.002655 -0.030387 0.356119 -0.002605 20 C -0.000019 0.000002 0.215506 0.325401 -0.030436 -0.026621 21 O 0.000000 0.000000 -0.065066 -0.074192 0.003665 0.000417 22 C 0.000256 -0.000028 0.215562 -0.030456 0.325364 0.003713 23 O 0.000004 -0.000001 -0.065062 0.003664 -0.074191 -0.000034 19 20 21 22 23 1 C 0.000292 -0.000908 0.000144 -0.002563 -0.002274 2 C -0.009908 0.000234 0.000023 -0.005515 -0.002598 3 C 0.000945 -0.005486 -0.002600 0.000233 0.000023 4 C 0.000619 -0.002574 -0.002272 -0.000915 0.000144 5 H -0.000073 -0.000065 0.000002 0.001551 0.000300 6 H 0.000007 0.001551 0.000298 -0.000066 0.000002 7 H -0.000042 -0.000206 0.002781 -0.000021 0.000000 8 H -0.000244 -0.000021 0.000000 -0.000208 0.002781 9 C -0.000388 0.000742 0.000089 0.000133 0.000000 10 H -0.000242 0.000255 0.000004 -0.000019 0.000000 11 H 0.000014 -0.000028 -0.000001 0.000002 0.000000 12 C -0.003149 0.000133 0.000000 0.000745 0.000089 13 H 0.004566 -0.000019 0.000000 0.000256 0.000004 14 H 0.000061 0.000002 0.000000 -0.000028 -0.000001 15 O 0.002655 0.215506 -0.065066 0.215562 -0.065062 16 C -0.030387 0.325401 -0.074192 -0.030456 0.003664 17 C 0.356119 -0.030436 0.003665 0.325364 -0.074191 18 H -0.002605 -0.026621 0.000417 0.003713 -0.000034 19 H 0.527696 0.003713 -0.000034 -0.026612 0.000418 20 C 0.003713 4.305774 0.610155 -0.025535 0.000059 21 O -0.000034 0.610155 7.984594 0.000058 -0.000027 22 C -0.026612 -0.025535 0.000058 4.305776 0.610130 23 O 0.000418 0.000059 -0.000027 0.610130 7.984611 Mulliken charges: 1 1 C -0.112904 2 C -0.132366 3 C -0.132371 4 C -0.112883 5 H 0.163188 6 H 0.163171 7 H 0.166905 8 H 0.166906 9 C -0.286714 10 H 0.150379 11 H 0.168037 12 C -0.286639 13 H 0.150369 14 H 0.168050 15 O -0.470773 16 C -0.228033 17 C -0.228170 18 H 0.176550 19 H 0.176581 20 C 0.628376 21 O -0.458036 22 C 0.628415 23 O -0.458036 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050285 2 C 0.034540 3 C 0.034533 4 C 0.050288 9 C 0.031702 12 C 0.031780 15 O -0.470773 16 C -0.051483 17 C -0.051589 20 C 0.628376 21 O -0.458036 22 C 0.628415 23 O -0.458036 APT charges: 1 1 C -0.096284 2 C 0.114591 3 C 0.114656 4 C -0.096297 5 H 0.048074 6 H 0.048023 7 H 0.003836 8 H 0.003810 9 C 0.074790 10 H -0.020079 11 H -0.024433 12 C 0.074790 13 H -0.020078 14 H -0.024386 15 O -0.752046 16 C -0.141090 17 C -0.140840 18 H 0.043479 19 H 0.043462 20 C 1.079789 21 O -0.706719 22 C 1.079574 23 O -0.706621 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.048211 2 C 0.118401 3 C 0.118492 4 C -0.048275 9 C 0.030277 12 C 0.030326 15 O -0.752046 16 C -0.097610 17 C -0.097378 20 C 1.079789 21 O -0.706719 22 C 1.079574 23 O -0.706621 Electronic spatial extent (au): = 1919.8703 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9143 Y= 0.0000 Z= -1.5512 Tot= 6.1144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1755 YY= -82.0860 ZZ= -69.1605 XY= 0.0015 XZ= 0.6953 YZ= 0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7015 YY= -4.6120 ZZ= 8.3135 XY= 0.0015 XZ= 0.6953 YZ= 0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.7884 YYY= 0.0049 ZZZ= 1.7536 XYY= 27.6176 XXY= -0.0078 XXZ= -9.5797 XZZ= -7.9217 YZZ= -0.0034 YYZ= -0.9967 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.6988 YYYY= -846.9263 ZZZZ= -371.7474 XXXY= 0.0211 XXXZ= 3.5466 YYYX= 0.0015 YYYZ= 0.0103 ZZZX= -14.3654 ZZZY= -0.0108 XXYY= -393.4740 XXZZ= -282.7851 YYZZ= -183.2084 XXYZ= 0.0116 YYXZ= -1.2342 ZZXY= -0.0006 N-N= 8.133799036002D+02 E-N=-3.054130774771D+03 KE= 6.071007578102D+02 Exact polarizability: 116.714 -0.010 120.929 1.901 0.000 93.073 Approx polarizability: 182.094 -0.041 232.664 16.778 -0.005 170.740 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 --- -447.2653 -14.4229 0.0012 0.0012 0.0013 4.1623 Low frequencies --- 11.2831 59.6520 118.3462 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.2423981 23.7331431 7.2762027 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 -- -447.2647 59.6393 118.3239 Red. masses -- 7.5747 4.5309 6.0144 Frc consts -- 0.8928 0.0095 0.0496 IR Inten -- 1.4332 1.2836 0.2326 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.02 -0.04 0.16 0.07 0.10 0.04 0.04 2 6 0.28 -0.09 0.24 -0.05 0.02 0.15 0.18 0.02 0.08 3 6 0.28 0.09 0.24 0.05 0.03 -0.15 -0.18 0.02 -0.08 4 6 0.01 0.06 -0.02 0.04 0.16 -0.07 -0.10 0.04 -0.04 5 1 -0.23 0.01 -0.12 -0.09 0.27 0.11 0.19 0.01 0.08 6 1 -0.23 -0.01 -0.12 0.09 0.27 -0.11 -0.19 0.01 -0.08 7 1 0.16 0.07 0.14 0.12 0.03 -0.23 -0.32 0.00 -0.14 8 1 0.16 -0.07 0.14 -0.12 0.03 0.23 0.32 0.00 0.14 9 6 0.01 0.00 0.01 -0.01 -0.11 -0.12 -0.04 0.12 0.03 10 1 -0.13 0.01 0.02 -0.08 -0.27 -0.18 0.07 0.15 0.03 11 1 0.10 -0.02 -0.17 0.02 -0.04 -0.25 -0.11 0.16 0.17 12 6 0.01 0.00 0.01 0.01 -0.11 0.12 0.04 0.12 -0.03 13 1 -0.13 -0.01 0.02 0.08 -0.27 0.18 -0.07 0.15 -0.03 14 1 0.10 0.02 -0.17 -0.02 -0.04 0.25 0.11 0.16 -0.17 15 8 -0.01 0.00 0.03 0.00 -0.07 0.00 0.00 0.00 0.00 16 6 -0.27 -0.08 -0.25 -0.01 0.05 0.04 0.04 -0.15 -0.02 17 6 -0.27 0.08 -0.25 0.01 0.05 -0.04 -0.04 -0.15 0.02 18 1 0.13 0.07 0.08 -0.08 0.10 0.04 0.03 -0.20 -0.07 19 1 0.13 -0.07 0.08 0.08 0.10 -0.04 -0.03 -0.20 0.07 20 6 -0.04 -0.01 -0.02 -0.01 -0.03 0.10 0.10 -0.05 0.02 21 8 0.01 0.00 0.01 0.00 -0.04 0.20 0.28 0.00 0.10 22 6 -0.04 0.01 -0.02 0.01 -0.03 -0.10 -0.10 -0.05 -0.02 23 8 0.01 0.00 0.01 0.00 -0.04 -0.20 -0.28 0.00 -0.10 4 5 6 A A A Frequencies -- 126.1197 164.5382 175.5068 Red. masses -- 6.9822 4.9183 15.1602 Frc consts -- 0.0654 0.0785 0.2751 IR Inten -- 4.0305 0.0021 2.3961 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.00 0.09 0.07 -0.11 0.04 -0.05 0.00 -0.01 2 6 0.14 0.00 0.05 0.23 -0.13 0.12 -0.01 0.00 0.00 3 6 0.14 0.00 0.05 -0.23 -0.13 -0.12 -0.02 0.00 0.00 4 6 0.26 0.00 0.09 -0.07 -0.11 -0.04 -0.05 0.00 -0.01 5 1 0.36 0.00 0.15 0.11 -0.13 0.05 -0.07 0.00 -0.02 6 1 0.36 0.00 0.15 -0.11 -0.13 -0.05 -0.07 0.00 -0.02 7 1 0.15 0.01 0.08 -0.25 -0.14 -0.09 0.01 0.01 0.01 8 1 0.15 -0.01 0.08 0.25 -0.14 0.09 0.01 -0.01 0.01 9 6 0.04 0.00 -0.06 -0.14 -0.05 -0.08 0.00 0.00 0.02 10 1 -0.06 0.00 -0.06 -0.23 -0.18 -0.13 0.02 0.00 0.02 11 1 0.09 0.00 -0.17 -0.19 0.16 -0.15 -0.01 0.00 0.04 12 6 0.04 0.00 -0.06 0.14 -0.05 0.08 0.00 0.00 0.02 13 1 -0.06 0.00 -0.06 0.23 -0.18 0.13 0.02 0.00 0.02 14 1 0.09 0.00 -0.17 0.19 0.16 0.15 -0.01 0.00 0.04 15 8 -0.20 0.00 -0.08 0.00 0.07 0.00 0.53 0.00 0.55 16 6 0.03 0.00 0.17 0.05 0.10 0.08 0.00 0.00 -0.03 17 6 0.03 0.00 0.17 -0.05 0.10 -0.08 0.00 0.00 -0.03 18 1 0.06 -0.01 0.17 -0.02 0.13 0.06 -0.09 -0.02 -0.09 19 1 0.06 0.01 0.17 0.02 0.13 -0.06 -0.09 0.02 -0.09 20 6 -0.12 -0.01 -0.01 -0.04 0.07 0.02 0.08 -0.02 0.06 21 8 -0.21 -0.01 -0.15 -0.08 0.07 -0.03 -0.26 -0.08 -0.31 22 6 -0.12 0.01 -0.01 0.04 0.07 -0.02 0.08 0.02 0.06 23 8 -0.21 0.01 -0.15 0.08 0.07 0.03 -0.26 0.08 -0.31 7 8 9 A A A Frequencies -- 208.6700 242.4328 365.2011 Red. masses -- 1.9728 3.9031 3.2805 Frc consts -- 0.0506 0.1352 0.2578 IR Inten -- 1.0735 2.7908 0.1406 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.04 -0.07 0.00 -0.15 0.17 0.00 0.06 2 6 0.05 -0.02 0.07 0.08 0.01 -0.10 -0.10 0.02 -0.05 3 6 -0.05 -0.02 -0.07 0.08 -0.01 -0.10 -0.10 -0.02 -0.05 4 6 -0.05 0.04 -0.04 -0.07 0.00 -0.15 0.17 0.00 0.06 5 1 0.11 0.05 0.08 -0.20 0.00 -0.23 0.36 0.01 0.19 6 1 -0.11 0.05 -0.08 -0.20 0.00 -0.23 0.36 -0.01 0.19 7 1 -0.03 -0.02 -0.13 0.10 0.00 -0.12 -0.17 -0.03 -0.08 8 1 0.03 -0.02 0.13 0.10 0.00 -0.12 -0.17 0.03 -0.08 9 6 0.09 -0.05 0.11 0.23 0.00 0.08 0.03 0.00 0.11 10 1 0.40 0.09 0.14 0.40 0.00 0.06 0.23 0.00 0.09 11 1 0.03 -0.22 0.42 0.15 0.02 0.25 -0.04 -0.01 0.31 12 6 -0.09 -0.05 -0.11 0.23 0.00 0.08 0.03 0.00 0.11 13 1 -0.40 0.09 -0.14 0.40 0.00 0.06 0.23 0.00 0.09 14 1 -0.03 -0.22 -0.42 0.15 -0.02 0.25 -0.04 0.01 0.31 15 8 0.00 0.00 0.00 -0.07 0.00 0.02 0.05 0.00 -0.02 16 6 0.02 0.03 0.03 -0.03 0.01 0.04 -0.09 0.01 -0.15 17 6 -0.02 0.03 -0.03 -0.03 -0.01 0.04 -0.09 -0.01 -0.15 18 1 -0.01 0.04 0.02 -0.07 -0.01 0.00 -0.11 0.00 -0.18 19 1 0.01 0.04 -0.02 -0.07 0.01 0.00 -0.11 0.00 -0.18 20 6 -0.02 0.01 0.02 -0.06 0.00 0.04 -0.03 0.00 -0.05 21 8 -0.05 0.00 0.00 -0.10 -0.02 0.06 -0.04 -0.02 0.06 22 6 0.02 0.01 -0.02 -0.06 0.00 0.04 -0.03 0.00 -0.05 23 8 0.05 0.00 0.00 -0.10 0.02 0.06 -0.04 0.02 0.06 10 11 12 A A A Frequencies -- 409.0785 414.8132 537.5788 Red. masses -- 9.1783 6.2835 4.5753 Frc consts -- 0.9050 0.6370 0.7790 IR Inten -- 7.9848 1.1007 0.4751 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.02 -0.11 0.02 -0.03 -0.06 0.16 -0.20 2 6 -0.05 0.00 -0.06 -0.02 0.02 0.03 0.13 0.03 -0.09 3 6 -0.05 0.00 -0.06 0.02 0.02 -0.03 -0.13 0.03 0.09 4 6 0.06 0.00 -0.02 0.11 0.02 0.03 0.06 0.16 0.20 5 1 0.10 0.02 0.01 -0.23 0.07 -0.07 -0.23 0.06 -0.38 6 1 0.10 -0.01 0.01 0.23 0.07 0.07 0.23 0.06 0.38 7 1 -0.12 -0.02 -0.11 0.04 0.03 0.04 0.06 0.05 -0.08 8 1 -0.12 0.02 -0.11 -0.04 0.03 -0.04 -0.06 0.05 0.08 9 6 0.05 0.00 0.07 0.04 0.08 -0.02 -0.15 -0.16 0.11 10 1 0.20 0.00 0.05 0.02 0.06 -0.03 -0.11 -0.10 0.13 11 1 -0.02 0.00 0.23 0.04 0.07 -0.03 -0.21 -0.10 0.18 12 6 0.05 0.00 0.07 -0.04 0.08 0.02 0.15 -0.16 -0.11 13 1 0.20 0.00 0.05 -0.02 0.06 0.03 0.11 -0.10 -0.13 14 1 -0.02 0.00 0.23 -0.04 0.07 0.03 0.21 -0.10 -0.18 15 8 -0.20 0.00 0.24 0.00 -0.06 0.00 0.00 -0.03 0.00 16 6 -0.18 -0.02 0.07 0.25 0.03 0.29 -0.02 0.02 0.01 17 6 -0.18 0.02 0.07 -0.25 0.03 -0.29 0.02 0.02 -0.01 18 1 -0.26 0.01 0.06 0.20 0.14 0.36 -0.04 0.04 0.02 19 1 -0.26 -0.01 0.06 -0.20 0.14 -0.36 0.04 0.04 -0.02 20 6 -0.08 0.02 0.09 0.12 -0.07 0.13 -0.01 -0.02 0.00 21 8 0.25 0.22 -0.24 0.03 -0.06 -0.14 0.03 0.00 -0.02 22 6 -0.08 -0.02 0.09 -0.12 -0.07 -0.13 0.01 -0.02 0.00 23 8 0.25 -0.22 -0.24 -0.03 -0.06 0.14 -0.03 0.00 0.02 13 14 15 A A A Frequencies -- 552.2748 593.2087 600.6388 Red. masses -- 3.0944 6.0115 4.7768 Frc consts -- 0.5561 1.2464 1.0153 IR Inten -- 0.4121 0.1645 5.9048 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.04 0.03 -0.10 0.03 0.21 0.08 0.05 -0.03 2 6 -0.07 0.05 -0.10 0.02 0.31 0.01 -0.01 0.02 -0.06 3 6 0.07 0.05 0.10 0.02 -0.31 0.01 0.01 0.02 0.06 4 6 -0.23 0.04 -0.03 -0.10 -0.03 0.21 -0.08 0.05 0.03 5 1 0.48 -0.04 0.13 -0.06 -0.21 0.07 0.17 -0.01 -0.01 6 1 -0.48 -0.04 -0.13 -0.06 0.21 0.07 -0.17 -0.01 0.01 7 1 0.05 0.04 -0.02 0.12 -0.30 0.01 0.00 0.01 -0.04 8 1 -0.05 0.04 0.02 0.12 0.30 0.01 0.00 0.01 0.04 9 6 -0.02 -0.08 0.02 0.16 -0.06 -0.13 -0.03 -0.04 0.01 10 1 -0.21 -0.09 0.03 -0.08 0.04 -0.07 -0.15 -0.05 0.02 11 1 0.06 -0.06 -0.19 0.13 0.11 -0.21 0.01 0.00 -0.12 12 6 0.02 -0.08 -0.02 0.16 0.06 -0.13 0.03 -0.04 -0.01 13 1 0.21 -0.09 -0.03 -0.08 -0.04 -0.07 0.15 -0.05 -0.02 14 1 -0.06 -0.06 0.19 0.13 -0.11 -0.21 -0.01 0.00 0.12 15 8 0.00 -0.04 0.00 0.05 0.00 0.01 0.00 0.13 0.00 16 6 -0.02 0.04 0.06 -0.05 0.03 -0.05 0.20 -0.12 -0.02 17 6 0.02 0.04 -0.06 -0.05 -0.03 -0.05 -0.20 -0.12 0.02 18 1 0.00 0.15 0.16 -0.11 -0.04 -0.14 0.40 -0.33 -0.10 19 1 0.00 0.15 -0.16 -0.11 0.04 -0.14 -0.40 -0.33 0.09 20 6 0.01 -0.03 0.05 -0.05 0.08 -0.05 0.15 0.11 -0.08 21 8 0.04 0.00 -0.05 -0.01 0.10 0.02 -0.15 -0.06 0.10 22 6 -0.01 -0.03 -0.05 -0.05 -0.08 -0.05 -0.15 0.11 0.08 23 8 -0.04 0.00 0.05 -0.01 -0.10 0.02 0.15 -0.06 -0.10 16 17 18 A A A Frequencies -- 625.2082 717.8255 730.8579 Red. masses -- 9.3255 8.0389 4.1180 Frc consts -- 2.1477 2.4405 1.2960 IR Inten -- 3.6231 22.4962 17.4084 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.08 0.02 -0.03 0.02 0.03 0.00 0.00 2 6 0.02 -0.14 0.01 0.02 0.00 0.02 0.00 0.00 0.00 3 6 0.02 0.14 0.01 -0.02 0.00 -0.02 0.00 0.00 0.00 4 6 0.02 0.00 -0.08 -0.02 -0.03 -0.02 0.03 0.00 0.00 5 1 0.06 0.09 0.00 0.03 -0.03 0.03 -0.19 0.04 -0.11 6 1 0.06 -0.09 0.00 -0.03 -0.03 -0.03 -0.19 -0.04 -0.11 7 1 0.11 0.16 0.09 0.12 0.03 0.11 -0.15 -0.03 -0.09 8 1 0.11 -0.16 0.09 -0.12 0.03 -0.11 -0.15 0.03 -0.09 9 6 -0.05 0.02 0.04 -0.01 0.00 -0.01 0.00 0.01 0.00 10 1 0.00 -0.03 0.02 0.04 -0.02 -0.03 -0.01 -0.01 -0.01 11 1 -0.02 -0.04 0.02 -0.02 0.00 0.02 0.01 0.02 -0.03 12 6 -0.05 -0.02 0.04 0.01 0.00 0.01 0.00 -0.01 0.00 13 1 0.00 0.03 0.02 -0.04 -0.02 0.03 -0.01 0.01 -0.01 14 1 -0.02 0.04 0.02 0.02 0.00 -0.02 0.01 -0.02 -0.03 15 8 0.22 0.00 -0.09 0.00 -0.10 0.00 0.06 0.00 0.15 16 6 0.01 0.05 0.07 0.14 0.35 -0.14 0.04 -0.01 0.06 17 6 0.01 -0.05 0.07 -0.14 0.35 0.14 0.04 0.01 0.06 18 1 0.26 -0.22 -0.04 -0.01 0.29 -0.28 0.44 0.04 0.30 19 1 0.26 0.22 -0.04 0.01 0.29 0.28 0.44 -0.04 0.30 20 6 -0.04 0.33 -0.08 0.12 -0.04 -0.27 -0.21 -0.06 -0.24 21 8 -0.10 0.35 0.07 0.10 -0.18 0.00 0.07 -0.02 0.05 22 6 -0.04 -0.33 -0.08 -0.12 -0.04 0.27 -0.21 0.06 -0.23 23 8 -0.10 -0.35 0.07 -0.10 -0.18 0.00 0.07 0.02 0.05 19 20 21 A A A Frequencies -- 746.9976 759.7925 814.3822 Red. masses -- 1.2780 8.4083 1.2309 Frc consts -- 0.4202 2.8599 0.4810 IR Inten -- 15.5695 1.8922 30.6840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.02 -0.01 -0.02 0.02 0.02 0.00 0.01 2 6 0.01 -0.03 0.00 0.02 0.00 0.02 -0.01 -0.05 0.01 3 6 0.01 0.03 0.00 -0.02 0.00 -0.02 -0.01 0.05 0.01 4 6 -0.06 -0.01 -0.02 0.01 -0.02 -0.02 0.02 0.00 0.01 5 1 0.41 -0.06 0.23 -0.07 0.00 -0.01 -0.13 0.08 -0.03 6 1 0.41 0.06 0.23 0.07 0.00 0.01 -0.13 -0.08 -0.03 7 1 0.40 0.11 0.25 0.00 0.00 0.01 -0.10 0.04 -0.02 8 1 0.39 -0.11 0.25 0.00 0.00 -0.01 -0.10 -0.04 -0.02 9 6 0.01 -0.02 0.00 -0.04 0.00 0.00 0.05 0.03 0.04 10 1 0.03 -0.01 0.00 0.06 0.01 0.00 -0.27 -0.20 -0.02 11 1 -0.01 0.00 0.02 -0.08 0.01 0.10 0.11 0.22 -0.29 12 6 0.01 0.02 0.00 0.04 0.00 0.00 0.05 -0.03 0.04 13 1 0.03 0.01 0.00 -0.06 0.01 0.00 -0.27 0.20 -0.02 14 1 -0.01 0.01 0.02 0.08 0.01 -0.10 0.11 -0.21 -0.29 15 8 -0.01 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 0.01 16 6 0.01 0.02 0.00 -0.13 0.05 -0.21 0.02 0.02 0.01 17 6 0.01 -0.02 0.00 0.13 0.05 0.21 0.02 -0.02 0.01 18 1 -0.14 -0.01 -0.11 -0.28 0.11 -0.23 -0.34 -0.10 -0.28 19 1 -0.14 0.01 -0.11 0.28 0.11 0.23 -0.34 0.10 -0.27 20 6 -0.04 -0.02 -0.04 0.38 0.06 0.32 -0.02 -0.01 -0.02 21 8 0.02 -0.01 0.01 -0.07 -0.06 -0.09 0.01 0.00 0.00 22 6 -0.04 0.02 -0.04 -0.38 0.05 -0.32 -0.02 0.01 -0.02 23 8 0.02 0.01 0.01 0.08 -0.06 0.09 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 838.6741 847.3053 863.7054 Red. masses -- 2.7137 1.5553 1.3073 Frc consts -- 1.1246 0.6579 0.5746 IR Inten -- 0.6781 0.5552 20.7272 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.07 0.05 -0.04 0.09 0.04 0.01 0.01 2 6 -0.05 -0.11 0.05 0.02 0.07 0.02 0.05 0.02 0.01 3 6 -0.05 0.11 0.05 -0.02 0.07 -0.02 0.05 -0.02 0.01 4 6 -0.04 0.01 0.07 -0.05 -0.04 -0.09 0.04 -0.01 0.01 5 1 -0.05 0.04 0.10 -0.26 0.02 -0.06 -0.27 0.03 -0.17 6 1 -0.05 -0.04 0.10 0.26 0.02 0.06 -0.27 -0.03 -0.17 7 1 -0.26 0.09 0.13 0.46 0.16 0.33 0.14 -0.01 0.03 8 1 -0.27 -0.09 0.12 -0.46 0.16 -0.33 0.14 0.01 0.03 9 6 0.08 0.16 -0.14 -0.07 -0.02 0.00 -0.07 -0.03 -0.01 10 1 0.32 0.40 -0.07 0.10 -0.01 -0.01 0.14 0.17 0.06 11 1 0.06 -0.09 0.14 -0.14 -0.02 0.16 -0.07 -0.25 0.20 12 6 0.08 -0.16 -0.14 0.07 -0.02 0.00 -0.07 0.03 -0.01 13 1 0.32 -0.40 -0.07 -0.11 -0.01 0.01 0.14 -0.17 0.06 14 1 0.06 0.09 0.14 0.14 -0.02 -0.16 -0.07 0.25 0.20 15 8 0.00 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 16 6 0.01 0.00 0.00 0.01 -0.03 0.02 0.02 0.01 0.03 17 6 0.01 0.00 0.00 -0.01 -0.03 -0.02 0.02 -0.01 0.03 18 1 -0.08 -0.04 -0.08 0.00 -0.04 0.00 -0.34 -0.13 -0.27 19 1 -0.08 0.04 -0.08 0.00 -0.04 0.00 -0.34 0.13 -0.27 20 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.03 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 6 0.00 0.00 -0.01 0.01 0.00 0.00 -0.02 0.01 -0.03 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 893.9109 902.4353 915.4577 Red. masses -- 8.3349 3.5842 2.5854 Frc consts -- 3.9241 1.7198 1.2766 IR Inten -- 4.5981 135.9253 13.1138 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 0.02 -0.01 -0.04 -0.03 0.03 0.05 2 6 0.00 0.00 0.00 0.04 0.06 -0.01 -0.08 -0.10 0.01 3 6 0.00 0.00 0.00 -0.04 0.06 0.01 0.08 -0.10 -0.01 4 6 -0.03 0.01 -0.01 -0.02 -0.01 0.04 0.03 0.03 -0.05 5 1 0.17 -0.04 0.08 0.01 -0.12 -0.12 0.02 0.21 0.21 6 1 0.17 0.04 0.08 -0.01 -0.12 0.12 -0.02 0.21 -0.21 7 1 -0.06 -0.01 -0.05 -0.01 0.07 0.09 0.09 -0.11 -0.11 8 1 -0.06 0.01 -0.05 0.01 0.07 -0.09 -0.09 -0.11 0.11 9 6 0.04 0.01 0.00 0.07 -0.01 -0.02 -0.11 0.03 0.07 10 1 0.01 -0.02 -0.01 0.01 -0.12 -0.06 -0.14 0.21 0.14 11 1 0.01 0.08 0.00 0.14 -0.10 -0.13 -0.18 0.16 0.14 12 6 0.03 -0.01 0.00 -0.07 -0.01 0.02 0.11 0.03 -0.07 13 1 0.01 0.02 -0.01 -0.01 -0.12 0.06 0.14 0.21 -0.14 14 1 0.00 -0.08 0.01 -0.14 -0.10 0.13 0.18 0.16 -0.14 15 8 0.33 0.00 -0.29 0.00 0.33 0.00 0.00 0.17 0.00 16 6 -0.31 -0.04 0.28 0.01 0.02 0.03 -0.06 0.01 0.01 17 6 -0.31 0.04 0.28 -0.01 0.02 -0.03 0.06 0.01 -0.01 18 1 -0.30 -0.15 0.22 -0.48 -0.02 -0.25 0.18 0.19 0.29 19 1 -0.29 0.14 0.23 0.49 -0.02 0.25 -0.18 0.19 -0.29 20 6 0.01 -0.08 -0.04 -0.04 -0.12 0.04 0.01 -0.05 -0.02 21 8 0.07 -0.08 -0.03 0.01 -0.09 0.00 0.01 -0.06 0.01 22 6 0.01 0.08 -0.04 0.04 -0.12 -0.04 -0.01 -0.05 0.02 23 8 0.07 0.08 -0.03 -0.01 -0.09 0.00 -0.01 -0.06 -0.01 28 29 30 A A A Frequencies -- 939.0712 983.4948 989.0424 Red. masses -- 1.4647 1.7887 1.2803 Frc consts -- 0.7610 1.0194 0.7379 IR Inten -- 0.2956 5.7789 4.2270 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 -0.13 -0.04 0.02 0.05 0.03 0.00 2 6 0.03 0.08 -0.01 0.00 0.09 0.00 -0.07 0.02 -0.01 3 6 -0.03 0.08 0.01 0.00 0.09 0.00 -0.07 -0.02 -0.01 4 6 0.01 -0.03 0.00 0.13 -0.04 -0.02 0.05 -0.03 0.00 5 1 -0.04 -0.09 -0.06 0.51 -0.12 0.37 -0.27 0.11 -0.15 6 1 0.04 -0.09 0.06 -0.51 -0.12 -0.37 -0.28 -0.11 -0.16 7 1 -0.24 0.05 -0.01 -0.05 0.08 0.03 0.35 0.07 0.41 8 1 0.24 0.05 0.01 0.05 0.08 -0.04 0.35 -0.07 0.41 9 6 0.02 -0.03 -0.05 -0.07 -0.04 0.02 0.02 0.04 0.00 10 1 0.20 -0.12 -0.10 0.04 -0.04 0.01 -0.01 -0.01 -0.02 11 1 0.01 -0.11 0.04 -0.09 -0.07 0.08 -0.04 0.17 0.01 12 6 -0.02 -0.03 0.05 0.07 -0.04 -0.02 0.02 -0.04 0.00 13 1 -0.20 -0.12 0.10 -0.04 -0.04 -0.01 -0.01 0.01 -0.02 14 1 -0.01 -0.11 -0.04 0.09 -0.07 -0.08 -0.04 -0.17 0.01 15 8 0.00 0.04 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 16 6 -0.07 0.00 -0.01 0.02 0.00 0.02 -0.02 0.02 -0.01 17 6 0.07 -0.01 0.01 -0.02 0.00 -0.02 -0.02 -0.02 -0.01 18 1 0.39 0.19 0.38 -0.10 -0.06 -0.09 0.03 0.18 0.14 19 1 -0.39 0.19 -0.38 0.10 -0.06 0.09 0.04 -0.18 0.14 20 6 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 21 8 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 6 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 23 8 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1024.4805 1029.0971 1053.0954 Red. masses -- 1.6601 2.6731 1.8121 Frc consts -- 1.0266 1.6679 1.1841 IR Inten -- 1.6964 2.4778 7.7446 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.10 0.01 0.10 -0.13 -0.05 -0.01 0.03 2 6 -0.04 0.07 -0.02 0.05 0.13 0.04 0.08 0.02 0.05 3 6 0.04 0.07 0.02 0.05 -0.13 0.04 -0.08 0.02 -0.05 4 6 0.00 -0.05 -0.10 0.01 -0.10 -0.13 0.05 0.00 -0.03 5 1 -0.37 0.05 -0.07 0.23 0.06 -0.04 0.02 -0.01 0.07 6 1 0.37 0.05 0.07 0.23 -0.06 -0.04 -0.02 -0.01 -0.07 7 1 -0.44 -0.02 -0.26 -0.25 -0.17 0.24 0.21 0.07 0.16 8 1 0.44 -0.02 0.26 -0.25 0.17 0.24 -0.21 0.07 -0.16 9 6 -0.04 -0.03 0.08 -0.04 0.15 0.05 0.07 -0.01 0.13 10 1 -0.16 -0.02 0.10 -0.21 0.31 0.13 -0.35 -0.13 0.11 11 1 0.02 -0.03 -0.07 -0.04 0.17 0.03 0.22 0.07 -0.32 12 6 0.04 -0.03 -0.08 -0.04 -0.15 0.05 -0.07 -0.01 -0.13 13 1 0.16 -0.02 -0.10 -0.21 -0.31 0.13 0.35 -0.13 -0.11 14 1 -0.02 -0.03 0.07 -0.04 -0.17 0.03 -0.22 0.07 0.32 15 8 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 16 6 0.03 0.01 0.01 0.01 -0.02 0.01 -0.01 0.00 -0.04 17 6 -0.03 0.01 -0.01 0.01 0.02 0.01 0.01 0.00 0.04 18 1 -0.10 -0.05 -0.11 -0.01 -0.15 -0.11 0.26 0.02 0.10 19 1 0.10 -0.05 0.11 -0.01 0.15 -0.11 -0.26 0.02 -0.10 20 6 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 21 8 0.00 0.00 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 -0.01 0.01 -0.01 -0.02 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1063.0813 1084.0897 1114.5355 Red. masses -- 1.2493 2.4689 1.7507 Frc consts -- 0.8319 1.7095 1.2813 IR Inten -- 6.4555 35.3764 0.7791 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.01 0.00 -0.01 -0.01 -0.10 0.05 2 6 0.04 0.00 0.01 -0.03 0.00 -0.02 0.04 -0.01 -0.07 3 6 0.04 0.00 0.00 0.03 0.00 0.02 0.04 0.01 -0.07 4 6 -0.01 -0.02 -0.01 -0.01 0.00 0.01 -0.01 0.10 0.05 5 1 0.05 0.02 0.03 0.01 0.01 -0.01 0.03 -0.44 -0.15 6 1 0.05 -0.02 0.03 -0.01 0.01 0.01 0.03 0.44 -0.14 7 1 -0.12 -0.03 -0.08 -0.05 -0.02 -0.04 0.26 0.03 -0.24 8 1 -0.12 0.03 -0.08 0.05 -0.02 0.04 0.26 -0.03 -0.24 9 6 -0.01 0.01 0.01 -0.04 0.00 -0.03 -0.04 0.11 0.03 10 1 -0.03 0.07 0.03 0.10 0.04 -0.03 -0.11 0.16 0.05 11 1 0.03 -0.08 -0.01 -0.07 -0.02 0.08 -0.10 0.26 0.06 12 6 -0.01 -0.01 0.01 0.04 0.00 0.03 -0.04 -0.11 0.03 13 1 -0.03 -0.07 0.03 -0.10 0.04 0.03 -0.11 -0.16 0.05 14 1 0.03 0.08 -0.01 0.07 -0.02 -0.08 -0.10 -0.27 0.06 15 8 0.03 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 16 6 0.03 0.07 -0.02 0.09 0.07 -0.11 0.00 0.00 0.00 17 6 0.03 -0.07 -0.02 -0.09 0.07 0.11 0.00 0.00 0.00 18 1 -0.31 0.56 0.21 0.54 -0.28 -0.18 0.00 0.02 0.01 19 1 -0.31 -0.56 0.21 -0.54 -0.28 0.18 0.00 -0.02 0.01 20 6 -0.03 -0.01 0.01 -0.11 -0.09 0.13 0.00 0.00 0.00 21 8 0.00 0.02 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 22 6 -0.03 0.01 0.01 0.11 -0.09 -0.13 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 0.02 0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1187.0739 1192.3914 1236.3364 Red. masses -- 1.1897 1.0423 1.1243 Frc consts -- 0.9878 0.8732 1.0125 IR Inten -- 1.0525 2.0836 19.0413 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.03 -0.01 0.02 0.01 -0.01 0.02 0.00 2 6 -0.03 0.04 0.06 0.00 0.00 -0.02 0.04 0.01 0.03 3 6 0.03 0.04 -0.06 0.00 0.00 -0.02 0.04 -0.01 0.03 4 6 -0.01 -0.04 0.03 -0.01 -0.02 0.01 -0.01 -0.02 0.00 5 1 0.07 -0.36 -0.21 -0.07 0.40 0.23 -0.02 0.18 0.10 6 1 -0.07 -0.35 0.21 -0.08 -0.41 0.23 -0.02 -0.18 0.10 7 1 0.28 0.05 -0.46 0.25 0.02 -0.32 -0.02 -0.03 -0.12 8 1 -0.28 0.05 0.47 0.24 -0.02 -0.31 -0.02 0.03 -0.12 9 6 0.00 0.01 0.01 0.01 0.01 0.01 -0.02 0.00 -0.04 10 1 -0.03 0.05 0.03 -0.15 0.27 0.12 0.18 -0.23 -0.14 11 1 -0.04 0.11 0.01 0.03 0.00 -0.03 -0.29 0.43 0.24 12 6 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.00 -0.04 13 1 0.03 0.06 -0.03 -0.15 -0.27 0.12 0.18 0.23 -0.14 14 1 0.04 0.11 -0.01 0.03 0.00 -0.03 -0.29 -0.43 0.24 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 16 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 17 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 18 1 0.03 0.01 0.03 0.06 -0.02 0.01 -0.08 0.04 0.00 19 1 -0.03 0.01 -0.03 0.06 0.03 0.01 -0.08 -0.04 0.00 20 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 -0.02 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 -0.02 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1266.9551 1291.2062 1318.7250 Red. masses -- 7.5826 1.0896 1.9935 Frc consts -- 7.1712 1.0703 2.0425 IR Inten -- 254.3722 1.4060 3.5671 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.03 0.06 0.06 2 6 -0.01 0.01 0.03 -0.02 0.00 -0.02 0.07 0.02 -0.08 3 6 -0.01 -0.01 0.03 0.02 0.00 0.02 0.07 -0.02 -0.08 4 6 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 -0.06 0.06 5 1 -0.02 0.09 0.04 0.01 0.03 0.02 -0.05 0.15 0.12 6 1 -0.02 -0.09 0.04 -0.01 0.03 -0.02 -0.05 -0.15 0.12 7 1 0.03 -0.01 -0.08 -0.03 -0.01 0.02 0.04 -0.01 0.03 8 1 0.03 0.01 -0.08 0.03 -0.01 -0.02 0.03 0.01 0.03 9 6 0.00 -0.01 -0.02 0.04 -0.01 0.04 -0.06 0.13 0.04 10 1 0.03 -0.02 -0.03 0.11 -0.42 -0.13 0.24 -0.42 -0.19 11 1 -0.11 0.18 0.09 -0.18 0.48 0.13 0.16 -0.29 -0.13 12 6 0.00 0.01 -0.02 -0.04 -0.01 -0.04 -0.06 -0.13 0.04 13 1 0.03 0.03 -0.03 -0.11 -0.42 0.12 0.24 0.42 -0.19 14 1 -0.11 -0.18 0.09 0.18 0.49 -0.13 0.16 0.28 -0.13 15 8 0.19 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 -0.01 16 6 0.14 -0.07 -0.10 0.00 0.00 0.01 -0.02 0.04 -0.01 17 6 0.14 0.07 -0.10 0.00 0.00 -0.01 -0.02 -0.04 -0.01 18 1 0.20 -0.24 -0.22 0.00 -0.04 -0.03 0.13 -0.06 -0.02 19 1 0.20 0.24 -0.22 0.00 -0.04 0.03 0.13 0.06 -0.02 20 6 -0.31 -0.18 0.28 0.00 0.00 0.00 -0.01 -0.01 0.02 21 8 0.03 0.08 -0.03 0.00 0.00 0.00 0.01 -0.01 -0.01 22 6 -0.31 0.18 0.28 0.00 0.00 0.00 -0.01 0.01 0.02 23 8 0.03 -0.08 -0.03 0.00 0.00 0.00 0.01 0.01 -0.01 43 44 45 A A A Frequencies -- 1340.4717 1371.5687 1407.2228 Red. masses -- 1.8407 1.3198 1.5848 Frc consts -- 1.9487 1.4629 1.8490 IR Inten -- 0.5838 0.4869 2.6827 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.03 0.02 0.00 -0.06 -0.01 2 6 -0.01 0.00 0.00 -0.02 0.01 0.03 0.07 0.04 -0.08 3 6 0.01 0.00 0.00 0.02 0.01 -0.03 -0.07 0.04 0.08 4 6 0.00 0.00 0.00 0.01 0.03 -0.02 0.00 -0.06 0.01 5 1 0.01 -0.01 -0.01 0.04 -0.24 -0.13 -0.06 0.39 0.25 6 1 -0.01 -0.01 0.01 -0.04 -0.24 0.13 0.06 0.39 -0.25 7 1 -0.01 0.00 0.00 -0.18 0.01 0.27 0.18 0.05 -0.32 8 1 0.01 0.00 0.00 0.18 0.01 -0.27 -0.18 0.05 0.32 9 6 -0.01 0.01 0.01 0.05 -0.08 -0.04 0.07 -0.05 -0.06 10 1 0.03 -0.08 -0.03 -0.19 0.35 0.15 -0.12 0.23 0.06 11 1 -0.02 0.02 0.01 -0.15 0.29 0.11 -0.08 0.19 0.09 12 6 0.01 0.01 -0.01 -0.05 -0.08 0.04 -0.07 -0.05 0.06 13 1 -0.03 -0.08 0.03 0.19 0.35 -0.15 0.12 0.23 -0.06 14 1 0.02 0.01 -0.01 0.15 0.29 -0.11 0.08 0.19 -0.09 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.12 -0.07 -0.12 0.01 0.00 -0.01 0.01 0.00 -0.01 17 6 -0.12 -0.07 0.12 -0.01 0.00 0.01 -0.01 0.00 0.01 18 1 -0.26 0.58 0.23 0.00 0.02 0.01 -0.02 0.03 0.01 19 1 0.26 0.58 -0.23 0.00 0.02 -0.01 0.02 0.03 -0.01 20 6 -0.04 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.04 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1436.7764 1482.4334 1516.1262 Red. masses -- 3.0448 1.9541 1.1118 Frc consts -- 3.7033 2.5301 1.5058 IR Inten -- 26.2938 3.3031 3.4189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.04 0.02 0.09 -0.05 -0.01 0.01 0.03 2 6 0.06 -0.06 -0.05 -0.08 0.01 0.13 0.00 -0.01 -0.02 3 6 0.06 0.06 -0.05 -0.08 -0.01 0.13 0.00 -0.01 0.02 4 6 -0.01 -0.07 0.04 0.02 -0.09 -0.05 0.01 0.01 -0.03 5 1 -0.01 -0.10 -0.07 0.08 -0.21 -0.23 0.01 -0.07 -0.02 6 1 -0.01 0.09 -0.06 0.08 0.21 -0.23 -0.01 -0.07 0.02 7 1 -0.22 0.03 0.14 0.27 0.00 -0.46 0.02 -0.01 -0.03 8 1 -0.22 -0.03 0.14 0.27 0.00 -0.46 -0.02 -0.01 0.03 9 6 0.00 -0.07 0.00 0.01 0.04 -0.01 0.03 0.04 -0.03 10 1 -0.09 0.22 0.12 0.12 -0.14 -0.10 -0.44 -0.22 -0.07 11 1 -0.14 0.24 0.06 0.08 -0.10 -0.05 -0.07 -0.24 0.42 12 6 0.00 0.07 0.00 0.01 -0.04 -0.02 -0.03 0.04 0.03 13 1 -0.09 -0.22 0.12 0.12 0.14 -0.10 0.44 -0.22 0.07 14 1 -0.14 -0.24 0.06 0.08 0.10 -0.05 0.07 -0.23 -0.42 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.05 0.26 0.00 -0.01 0.08 0.00 0.00 0.00 0.00 17 6 -0.05 -0.26 0.00 -0.01 -0.08 0.00 0.00 0.00 0.00 18 1 0.35 -0.15 -0.18 0.06 -0.03 -0.07 0.01 0.00 0.00 19 1 0.35 0.15 -0.18 0.06 0.03 -0.07 -0.01 0.00 0.00 20 6 -0.01 -0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.00 21 8 0.02 -0.03 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 22 6 -0.01 0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.00 23 8 0.02 0.03 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1535.5092 1558.2798 1589.4542 Red. masses -- 1.3490 2.6196 3.3588 Frc consts -- 1.8740 3.7478 4.9996 IR Inten -- 7.8699 3.2211 9.4532 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.03 -0.02 0.21 0.07 -0.08 0.11 0.20 2 6 0.01 -0.02 -0.02 0.03 -0.08 -0.05 0.09 -0.08 -0.19 3 6 0.00 0.02 -0.02 0.03 0.08 -0.05 -0.09 -0.08 0.19 4 6 0.00 -0.08 0.03 -0.01 -0.21 0.07 0.08 0.11 -0.20 5 1 0.02 -0.08 -0.07 0.03 -0.21 -0.19 0.00 -0.44 -0.11 6 1 0.02 0.08 -0.07 0.03 0.21 -0.19 0.00 -0.44 0.11 7 1 -0.01 0.02 -0.03 0.01 0.08 -0.08 0.17 -0.09 -0.23 8 1 -0.01 -0.02 -0.03 0.01 -0.08 -0.08 -0.17 -0.09 0.23 9 6 -0.04 -0.04 0.03 0.03 -0.01 -0.02 0.01 0.00 -0.02 10 1 0.42 0.23 0.08 -0.41 -0.07 0.00 0.25 0.02 -0.04 11 1 0.05 0.25 -0.41 -0.10 -0.10 0.35 0.04 0.08 -0.15 12 6 -0.04 0.04 0.03 0.03 0.01 -0.02 -0.01 0.00 0.02 13 1 0.42 -0.23 0.08 -0.42 0.07 0.00 -0.25 0.02 0.04 14 1 0.05 -0.25 -0.41 -0.10 0.10 0.35 -0.04 0.08 0.15 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.06 0.00 0.00 -0.11 -0.01 0.01 0.00 0.00 17 6 0.00 0.06 0.00 0.00 0.11 -0.01 -0.01 0.00 0.00 18 1 -0.05 0.02 0.05 -0.04 0.03 0.10 -0.03 0.00 -0.02 19 1 -0.05 -0.02 0.05 -0.03 -0.03 0.10 0.03 0.00 0.02 20 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 21 8 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1853.8338 1913.3343 3034.5279 Red. masses -- 12.7581 12.5314 1.0701 Frc consts -- 25.8331 27.0290 5.8058 IR Inten -- 570.0232 271.6310 16.8297 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 6 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.04 -0.01 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 8 1 0.04 -0.01 0.01 0.04 0.00 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.01 10 1 0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 0.06 -0.18 11 1 -0.01 0.01 0.00 0.01 -0.02 0.00 0.59 0.21 0.25 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.01 13 1 -0.01 0.00 0.00 0.00 0.01 0.00 0.03 0.06 0.18 14 1 0.01 0.01 0.00 0.01 0.02 0.00 -0.59 0.21 -0.25 15 8 0.00 0.00 0.00 -0.03 0.00 0.02 0.00 0.00 0.00 16 6 0.03 -0.05 -0.03 -0.04 0.05 0.02 0.00 0.00 0.00 17 6 -0.03 -0.05 0.03 -0.04 -0.05 0.02 0.00 0.00 0.00 18 1 -0.05 0.11 0.04 0.06 -0.12 -0.03 0.00 0.00 0.00 19 1 0.05 0.11 -0.04 0.06 0.12 -0.03 0.00 0.00 0.00 20 6 -0.26 0.50 0.15 0.23 -0.53 -0.13 0.00 0.00 0.00 21 8 0.14 -0.34 -0.08 -0.13 0.32 0.07 0.00 0.00 0.00 22 6 0.26 0.50 -0.15 0.23 0.53 -0.13 0.00 0.00 0.00 23 8 -0.14 -0.34 0.08 -0.13 -0.32 0.07 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3050.6826 3076.4216 3095.6458 Red. masses -- 1.0665 1.0947 1.0976 Frc consts -- 5.8480 6.1045 6.1973 IR Inten -- 35.8342 9.0436 30.9152 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 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.00 8 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 9 6 -0.04 -0.03 0.00 -0.02 0.01 -0.06 -0.02 0.01 -0.06 10 1 -0.03 0.09 -0.25 0.05 -0.24 0.63 0.05 -0.23 0.61 11 1 0.57 0.20 0.25 0.16 0.06 0.05 0.23 0.09 0.08 12 6 -0.04 0.03 0.00 0.02 0.01 0.06 -0.02 -0.01 -0.06 13 1 -0.03 -0.09 -0.25 -0.05 -0.24 -0.63 0.05 0.23 0.61 14 1 0.57 -0.20 0.25 -0.16 0.06 -0.05 0.23 -0.09 0.08 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 -- 3185.4061 3189.8509 3200.6109 Red. masses -- 1.0860 1.0886 1.0923 Frc consts -- 6.4925 6.5263 6.5928 IR Inten -- 1.6101 1.0690 10.2869 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 -0.01 -0.01 0.02 -0.02 -0.02 0.04 2 6 -0.01 -0.04 0.00 0.01 0.06 0.00 -0.01 -0.04 0.00 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.01 -0.04 0.00 4 6 -0.02 0.02 0.03 -0.01 0.01 0.02 0.02 -0.02 -0.04 5 1 -0.21 -0.23 0.33 0.13 0.14 -0.20 0.25 0.26 -0.39 6 1 0.21 -0.23 -0.34 0.13 -0.14 -0.20 -0.25 0.26 0.40 7 1 -0.08 0.53 -0.03 -0.10 0.64 -0.04 -0.07 0.45 -0.03 8 1 0.08 0.52 0.03 -0.10 -0.64 -0.04 0.07 0.45 0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 0.00 -0.01 11 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 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 0.01 0.02 0.00 -0.01 -0.02 0.00 0.00 0.01 14 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 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 0.00 -0.01 0.01 -0.01 -0.01 0.01 19 1 0.01 -0.01 -0.01 0.00 0.01 0.01 0.01 -0.01 -0.01 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 -- 3212.0237 3250.7659 3265.1376 Red. masses -- 1.0972 1.0894 1.0989 Frc consts -- 6.6696 6.7829 6.9028 IR Inten -- 5.6802 0.8572 0.6243 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 -0.33 0.48 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.30 0.32 0.47 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 0.27 -0.02 0.00 -0.02 0.00 0.00 0.01 0.00 8 1 -0.04 -0.27 -0.02 0.00 -0.02 0.00 0.00 -0.01 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 0.01 0.00 0.00 -0.01 11 1 0.01 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 -0.01 14 1 0.01 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 0.00 0.00 0.00 -0.25 -0.42 0.50 0.25 0.42 -0.51 19 1 0.00 0.00 0.00 0.26 -0.42 -0.51 0.25 -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 -- 1474.375382128.855432790.54909 X 0.99985 0.00003 -0.01722 Y -0.00003 1.00000 0.00001 Z 0.01722 -0.00001 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05875 0.04069 0.03104 Rotational constants (GHZ): 1.22407 0.84775 0.64673 1 imaginary frequencies ignored. Zero-point vibrational energy 475894.4 (Joules/Mol) 113.74150 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 85.81 170.24 181.46 236.73 252.51 (Kelvin) 300.23 348.81 525.44 588.57 596.82 773.46 794.60 853.49 864.18 899.53 1032.79 1051.54 1074.76 1093.17 1171.71 1206.66 1219.08 1242.68 1286.14 1298.40 1317.14 1351.11 1415.03 1423.01 1474.00 1480.64 1515.17 1529.53 1559.76 1603.57 1707.93 1715.58 1778.81 1822.86 1857.76 1897.35 1928.64 1973.38 2024.68 2067.20 2132.89 2181.36 2209.25 2242.01 2286.87 2667.25 2752.86 4366.00 4389.25 4426.28 4453.94 4583.08 4589.48 4604.96 4621.38 4677.12 4697.80 Zero-point correction= 0.181259 (Hartree/Particle) Thermal correction to Energy= 0.191612 Thermal correction to Enthalpy= 0.192556 Thermal correction to Gibbs Free Energy= 0.145071 Sum of electronic and zero-point Energies= -612.502138 Sum of electronic and thermal Energies= -612.491784 Sum of electronic and thermal Enthalpies= -612.490840 Sum of electronic and thermal Free Energies= -612.538326 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.239 40.808 99.941 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.550 Vibrational 118.461 34.846 27.954 Vibration 1 0.597 1.974 4.469 Vibration 2 0.608 1.934 3.128 Vibration 3 0.611 1.927 3.004 Vibration 4 0.623 1.886 2.497 Vibration 5 0.627 1.873 2.376 Vibration 6 0.642 1.827 2.055 Vibration 7 0.659 1.775 1.785 Vibration 8 0.738 1.544 1.100 Vibration 9 0.773 1.451 0.930 Vibration 10 0.778 1.438 0.910 Vibration 11 0.893 1.167 0.571 Vibration 12 0.908 1.135 0.539 Vibration 13 0.951 1.046 0.461 Vibration 14 0.959 1.030 0.449 Q Log10(Q) Ln(Q) Total Bot 0.187083D-66 -66.727967 -153.646822 Total V=0 0.441603D+17 16.645032 38.326602 Vib (Bot) 0.189082D-80 -80.723351 -185.872384 Vib (Bot) 1 0.346268D+01 0.539412 1.242042 Vib (Bot) 2 0.172777D+01 0.237486 0.546831 Vib (Bot) 3 0.161799D+01 0.208977 0.481186 Vib (Bot) 4 0.122695D+01 0.088826 0.204530 Vib (Bot) 5 0.114616D+01 0.059245 0.136416 Vib (Bot) 6 0.952326D+00 -0.021214 -0.048848 Vib (Bot) 7 0.807904D+00 -0.092640 -0.213312 Vib (Bot) 8 0.500143D+00 -0.300906 -0.692861 Vib (Bot) 9 0.432788D+00 -0.363725 -0.837508 Vib (Bot) 10 0.424970D+00 -0.371642 -0.855738 Vib (Bot) 11 0.295394D+00 -0.529599 -1.219446 Vib (Bot) 12 0.283536D+00 -0.547392 -1.260417 Vib (Bot) 13 0.253472D+00 -0.596070 -1.372502 Vib (Bot) 14 0.248438D+00 -0.604781 -1.392561 Vib (V=0) 0.446321D+03 2.649648 6.101039 Vib (V=0) 1 0.399859D+01 0.601907 1.385941 Vib (V=0) 2 0.229866D+01 0.361475 0.832327 Vib (V=0) 3 0.219349D+01 0.341135 0.785493 Vib (V=0) 4 0.182492D+01 0.261243 0.601534 Vib (V=0) 5 0.175047D+01 0.243155 0.559885 Vib (V=0) 6 0.157560D+01 0.197447 0.454639 Vib (V=0) 7 0.145011D+01 0.161401 0.371640 Vib (V=0) 8 0.120721D+01 0.081782 0.188310 Vib (V=0) 9 0.116129D+01 0.064941 0.149532 Vib (V=0) 10 0.115620D+01 0.063033 0.145139 Vib (V=0) 11 0.108074D+01 0.033721 0.077645 Vib (V=0) 12 0.107480D+01 0.031327 0.072133 Vib (V=0) 13 0.106058D+01 0.025543 0.058814 Vib (V=0) 14 0.105832D+01 0.024617 0.056683 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105942D+07 6.025068 13.873233 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044508 0.000086171 0.000017479 2 6 -0.000022763 -0.000057292 -0.000057965 3 6 0.000041987 0.000082191 -0.000003109 4 6 -0.000031848 -0.000162181 -0.000016478 5 1 0.000006780 0.000003047 0.000007752 6 1 0.000000332 0.000013730 0.000023614 7 1 0.000040883 0.000018422 0.000015285 8 1 0.000006554 -0.000007143 0.000028693 9 6 -0.000035491 0.000030394 0.000016156 10 1 0.000006408 0.000007447 -0.000022327 11 1 0.000014135 -0.000005244 0.000005463 12 6 -0.000026614 0.000015832 -0.000020712 13 1 0.000013925 -0.000005075 -0.000000833 14 1 0.000009181 0.000003264 0.000000256 15 8 0.000001783 0.000002571 -0.000033040 16 6 -0.000018868 0.000050816 0.000019172 17 6 0.000037727 -0.000049701 0.000034833 18 1 0.000005277 0.000010211 -0.000019963 19 1 0.000008185 -0.000009569 -0.000016214 20 6 -0.000056889 0.000000421 0.000003330 21 8 -0.000002348 -0.000017378 0.000001926 22 6 -0.000034974 -0.000026932 0.000016821 23 8 -0.000007869 0.000015996 -0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162181 RMS 0.000033748 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000091432 RMS 0.000014117 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 --- -0.02306 0.00131 0.00286 0.00707 0.01014 Eigenvalues --- 0.01315 0.01396 0.01505 0.01719 0.01722 Eigenvalues --- 0.01974 0.02253 0.02581 0.02582 0.03000 Eigenvalues --- 0.03482 0.03732 0.04026 0.04149 0.04284 Eigenvalues --- 0.04410 0.04634 0.04779 0.05165 0.05940 Eigenvalues --- 0.06227 0.07092 0.07370 0.08083 0.08385 Eigenvalues --- 0.09315 0.10487 0.11708 0.11811 0.11990 Eigenvalues --- 0.13724 0.14322 0.17678 0.18667 0.23151 Eigenvalues --- 0.24208 0.25362 0.25676 0.27037 0.28193 Eigenvalues --- 0.29146 0.32560 0.32892 0.33622 0.33809 Eigenvalues --- 0.34004 0.34179 0.35916 0.35951 0.36082 Eigenvalues --- 0.36192 0.37324 0.37404 0.40920 0.42193 Eigenvalues --- 0.44089 0.90867 0.91780 Eigenvectors required to have negative eigenvalues: R6 R10 D73 D71 D2 1 0.55716 0.55707 0.14712 -0.14696 -0.14079 D31 D11 D37 D5 D32 1 0.14070 0.13375 -0.13373 -0.12840 0.12834 Angle between quadratic step and forces= 74.71 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046452 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62925 -0.00004 0.00000 -0.00017 -0.00017 2.62908 R2 2.65151 -0.00005 0.00000 -0.00009 -0.00009 2.65142 R3 2.05351 -0.00001 0.00000 0.00000 0.00000 2.05351 R4 2.05505 0.00001 0.00000 0.00001 0.00001 2.05506 R5 2.86306 0.00001 0.00000 0.00003 0.00003 2.86308 R6 4.28562 -0.00001 0.00000 0.00088 0.00088 4.28650 R7 2.62891 0.00009 0.00000 0.00017 0.00017 2.62908 R8 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R9 2.86318 -0.00003 0.00000 -0.00010 -0.00010 2.86308 R10 4.28609 -0.00001 0.00000 0.00048 0.00048 4.28657 R11 2.05352 0.00000 0.00000 -0.00001 -0.00001 2.05351 R12 2.06944 0.00001 0.00000 0.00003 0.00003 2.06947 R13 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R14 2.94459 0.00002 0.00000 0.00004 0.00004 2.94462 R15 2.06944 0.00001 0.00000 0.00003 0.00003 2.06947 R16 2.07493 0.00000 0.00000 0.00002 0.00002 2.07495 R17 2.64577 0.00001 0.00000 -0.00006 -0.00006 2.64570 R18 2.64567 0.00001 0.00000 0.00003 0.00003 2.64570 R19 2.63418 0.00006 0.00000 0.00006 0.00006 2.63424 R20 2.04402 0.00001 0.00000 0.00003 0.00003 2.04405 R21 2.79570 0.00003 0.00000 0.00014 0.00014 2.79585 R22 2.04403 0.00001 0.00000 0.00002 0.00002 2.04405 R23 2.79582 0.00001 0.00000 0.00004 0.00004 2.79585 R24 2.27096 -0.00001 0.00000 -0.00001 -0.00001 2.27094 R25 2.27096 -0.00002 0.00000 -0.00002 -0.00002 2.27094 A1 2.06814 0.00003 0.00000 0.00022 0.00022 2.06836 A2 2.09611 -0.00002 0.00000 -0.00008 -0.00008 2.09603 A3 2.09063 -0.00001 0.00000 -0.00010 -0.00010 2.09053 A4 2.07616 0.00001 0.00000 0.00020 0.00020 2.07636 A5 2.08764 -0.00002 0.00000 -0.00020 -0.00020 2.08744 A6 1.72780 0.00000 0.00000 -0.00018 -0.00018 1.72762 A7 2.03554 0.00001 0.00000 -0.00007 -0.00007 2.03547 A8 1.72121 0.00001 0.00000 0.00040 0.00040 1.72161 A9 1.64609 0.00000 0.00000 -0.00005 -0.00005 1.64604 A10 2.07598 0.00003 0.00000 0.00038 0.00038 2.07636 A11 2.08743 -0.00002 0.00000 0.00002 0.00002 2.08745 A12 1.72790 -0.00002 0.00000 -0.00029 -0.00029 1.72761 A13 2.03573 -0.00001 0.00000 -0.00026 -0.00026 2.03547 A14 1.72170 0.00000 0.00000 -0.00009 -0.00009 1.72162 A15 1.64597 0.00002 0.00000 0.00005 0.00005 1.64602 A16 2.06832 0.00000 0.00000 0.00004 0.00004 2.06836 A17 2.09040 0.00002 0.00000 0.00014 0.00014 2.09054 A18 2.09616 -0.00001 0.00000 -0.00013 -0.00013 2.09603 A19 1.92935 -0.00001 0.00000 -0.00013 -0.00013 1.92922 A20 1.86726 0.00001 0.00000 0.00015 0.00015 1.86741 A21 1.96825 -0.00001 0.00000 0.00000 0.00000 1.96825 A22 1.84458 0.00000 0.00000 0.00007 0.00007 1.84465 A23 1.94083 0.00001 0.00000 0.00000 0.00000 1.94083 A24 1.90778 -0.00001 0.00000 -0.00007 -0.00007 1.90771 A25 1.96806 0.00002 0.00000 0.00019 0.00019 1.96825 A26 1.92919 -0.00001 0.00000 0.00003 0.00003 1.92922 A27 1.86753 0.00000 0.00000 -0.00013 -0.00013 1.86741 A28 1.94079 0.00000 0.00000 0.00004 0.00004 1.94082 A29 1.90779 -0.00001 0.00000 -0.00007 -0.00007 1.90771 A30 1.84474 0.00000 0.00000 -0.00008 -0.00008 1.84465 A31 1.90734 0.00001 0.00000 0.00003 0.00003 1.90737 A32 1.86993 0.00000 0.00000 0.00005 0.00005 1.86998 A33 1.56654 0.00000 0.00000 -0.00001 -0.00001 1.56653 A34 1.70824 0.00001 0.00000 -0.00004 -0.00004 1.70820 A35 2.21079 0.00000 0.00000 0.00008 0.00008 2.21086 A36 1.87619 -0.00001 0.00000 -0.00001 -0.00001 1.87618 A37 2.09480 0.00000 0.00000 -0.00007 -0.00007 2.09473 A38 1.87002 0.00000 0.00000 -0.00003 -0.00003 1.86999 A39 1.56636 0.00001 0.00000 0.00017 0.00017 1.56652 A40 1.70861 0.00000 0.00000 -0.00039 -0.00039 1.70821 A41 2.21069 0.00000 0.00000 0.00017 0.00017 2.21086 A42 1.87620 -0.00001 0.00000 -0.00002 -0.00002 1.87618 A43 2.09478 0.00000 0.00000 -0.00005 -0.00005 2.09473 A44 1.87510 0.00000 0.00000 0.00005 0.00005 1.87515 A45 2.12561 -0.00001 0.00000 -0.00001 -0.00001 2.12560 A46 2.28244 0.00001 0.00000 -0.00003 -0.00003 2.28241 A47 1.87508 0.00001 0.00000 0.00006 0.00006 1.87515 A48 2.12565 -0.00001 0.00000 -0.00005 -0.00005 2.12560 A49 2.28242 0.00000 0.00000 -0.00001 -0.00001 2.28241 D1 -2.96605 -0.00001 0.00000 -0.00055 -0.00055 -2.96659 D2 0.61811 -0.00001 0.00000 -0.00034 -0.00034 0.61777 D3 -1.13121 0.00000 0.00000 -0.00012 -0.00012 -1.13134 D4 -0.07828 -0.00001 0.00000 -0.00035 -0.00035 -0.07863 D5 -2.77731 0.00000 0.00000 -0.00015 -0.00015 -2.77746 D6 1.75656 0.00000 0.00000 0.00007 0.00007 1.75663 D7 -0.00025 0.00000 0.00000 0.00024 0.00024 0.00000 D8 2.88836 0.00000 0.00000 0.00043 0.00043 2.88878 D9 -2.88883 0.00000 0.00000 0.00005 0.00005 -2.88879 D10 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D11 -0.58466 0.00000 0.00000 -0.00012 -0.00012 -0.58479 D12 -2.76918 0.00000 0.00000 -0.00034 -0.00034 -2.76952 D13 1.51349 0.00000 0.00000 -0.00018 -0.00018 1.51331 D14 2.98947 0.00001 0.00000 0.00001 0.00001 2.98949 D15 0.80496 0.00000 0.00000 -0.00020 -0.00020 0.80476 D16 -1.19556 0.00001 0.00000 -0.00005 -0.00005 -1.19561 D17 1.21127 0.00000 0.00000 -0.00041 -0.00041 1.21087 D18 -0.97324 -0.00001 0.00000 -0.00062 -0.00062 -0.97386 D19 -2.97376 0.00000 0.00000 -0.00046 -0.00046 -2.97423 D20 0.98370 -0.00001 0.00000 -0.00059 -0.00059 0.98311 D21 -3.05547 0.00000 0.00000 -0.00035 -0.00035 -3.05582 D22 -0.95585 0.00000 0.00000 -0.00041 -0.00041 -0.95626 D23 3.10105 0.00000 0.00000 -0.00033 -0.00033 3.10072 D24 -0.93811 0.00001 0.00000 -0.00009 -0.00009 -0.93820 D25 1.16150 0.00001 0.00000 -0.00014 -0.00014 1.16136 D26 -1.12654 0.00001 0.00000 -0.00034 -0.00034 -1.12688 D27 1.11748 0.00002 0.00000 -0.00010 -0.00010 1.11738 D28 -3.06609 0.00002 0.00000 -0.00015 -0.00015 -3.06625 D29 2.96667 0.00000 0.00000 -0.00009 -0.00009 2.96658 D30 0.07892 -0.00001 0.00000 -0.00031 -0.00031 0.07861 D31 -0.61794 0.00000 0.00000 0.00018 0.00018 -0.61776 D32 2.77750 -0.00001 0.00000 -0.00004 -0.00004 2.77746 D33 1.13125 0.00000 0.00000 0.00007 0.00007 1.13132 D34 -1.75649 0.00000 0.00000 -0.00015 -0.00015 -1.75665 D35 2.77025 -0.00001 0.00000 -0.00076 -0.00076 2.76949 D36 -1.51267 0.00000 0.00000 -0.00066 -0.00066 -1.51334 D37 0.58541 -0.00001 0.00000 -0.00065 -0.00065 0.58476 D38 -0.80442 0.00000 0.00000 -0.00033 -0.00033 -0.80475 D39 1.19584 0.00000 0.00000 -0.00024 -0.00024 1.19561 D40 -2.98926 0.00000 0.00000 -0.00023 -0.00023 -2.98948 D41 0.97431 0.00000 0.00000 -0.00045 -0.00045 0.97386 D42 2.97458 0.00001 0.00000 -0.00036 -0.00036 2.97422 D43 -1.21052 0.00000 0.00000 -0.00035 -0.00035 -1.21087 D44 -0.98256 0.00001 0.00000 -0.00052 -0.00052 -0.98308 D45 3.05645 0.00001 0.00000 -0.00061 -0.00061 3.05584 D46 0.95682 0.00001 0.00000 -0.00054 -0.00054 0.95628 D47 -3.09988 -0.00001 0.00000 -0.00082 -0.00082 -3.10070 D48 0.93913 -0.00002 0.00000 -0.00091 -0.00091 0.93822 D49 -1.16050 -0.00002 0.00000 -0.00084 -0.00084 -1.16134 D50 1.12746 0.00000 0.00000 -0.00055 -0.00055 1.12691 D51 -1.11672 -0.00001 0.00000 -0.00064 -0.00064 -1.11736 D52 3.06683 -0.00001 0.00000 -0.00056 -0.00056 3.06627 D53 -0.00056 0.00000 0.00000 0.00058 0.00058 0.00002 D54 2.17764 0.00000 0.00000 0.00079 0.00079 2.17843 D55 -2.07543 0.00000 0.00000 0.00066 0.00066 -2.07477 D56 -2.17915 0.00001 0.00000 0.00076 0.00076 -2.17839 D57 -0.00095 0.00001 0.00000 0.00097 0.00097 0.00002 D58 2.02917 0.00000 0.00000 0.00084 0.00084 2.03001 D59 2.07409 0.00000 0.00000 0.00072 0.00072 2.07480 D60 -2.03090 0.00000 0.00000 0.00093 0.00093 -2.02997 D61 -0.00078 0.00000 0.00000 0.00080 0.00080 0.00002 D62 -0.16039 0.00001 0.00000 0.00061 0.00061 -0.15978 D63 2.98904 0.00000 0.00000 0.00044 0.00044 2.98948 D64 0.16028 -0.00001 0.00000 -0.00049 -0.00049 0.15978 D65 -2.98925 0.00000 0.00000 -0.00023 -0.00023 -2.98949 D66 -0.00064 0.00001 0.00000 0.00063 0.00063 -0.00001 D67 -1.79719 0.00000 0.00000 0.00035 0.00035 -1.79684 D68 1.82076 0.00000 0.00000 0.00017 0.00017 1.82093 D69 1.79612 0.00001 0.00000 0.00069 0.00069 1.79681 D70 -0.00043 0.00000 0.00000 0.00042 0.00042 -0.00002 D71 -2.66567 0.00000 0.00000 0.00023 0.00023 -2.66544 D72 -1.82159 0.00001 0.00000 0.00066 0.00066 -1.82094 D73 2.66505 0.00000 0.00000 0.00038 0.00038 2.66542 D74 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D75 -1.83710 -0.00001 0.00000 -0.00053 -0.00053 -1.83763 D76 1.29569 0.00001 0.00000 -0.00033 -0.00033 1.29535 D77 0.09718 -0.00001 0.00000 -0.00049 -0.00049 0.09668 D78 -3.05322 0.00000 0.00000 -0.00030 -0.00030 -3.05352 D79 2.80025 -0.00001 0.00000 -0.00048 -0.00048 2.79977 D80 -0.35014 0.00000 0.00000 -0.00029 -0.00029 -0.35043 D81 1.83766 0.00000 0.00000 -0.00002 -0.00002 1.83764 D82 -1.29502 -0.00001 0.00000 -0.00031 -0.00031 -1.29534 D83 -0.09687 0.00001 0.00000 0.00018 0.00018 -0.09669 D84 3.05363 0.00000 0.00000 -0.00012 -0.00012 3.05352 D85 -2.79969 0.00001 0.00000 -0.00006 -0.00006 -2.79976 D86 0.35081 0.00000 0.00000 -0.00036 -0.00036 0.35045 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002134 0.001800 NO RMS Displacement 0.000465 0.001200 YES Predicted change in Energy=-1.080292D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP66|Freq|RB3LYP|6-31G(d)|C10H10O3|KWL11|2 0-Mar-2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -31G(d) Freq||Title Card Required||0,1|C,-2.2008153541,-2.446951332,0. 1070589464|C,-0.8404624564,-2.6090351901,0.3499450081|C,-1.8492596767, -0.0743347951,0.2267688837|C,-2.7189784156,-1.1445580714,0.0436435931| H,-2.7921359469,-3.28160712,-0.2597426547|H,-3.7089244362,-0.977355751 3,-0.3721917858|H,-2.2026484771,0.9327131662,0.0179436037|H,-0.3996539 554,-3.5968256405,0.2377723826|C,-0.7018731153,-0.2018221256,1.2080284 357|H,0.0830763026,0.5263676867,0.9781659274|H,-1.0906431309,0.0822815 553,2.1948333552|C,-0.125948605,-1.6479982243,1.2780060032|H,0.9515831 522,-1.6550005804,1.0827622851|H,-0.2456172014,-2.0374969077,2.2976083 341|O,-1.7946788849,-1.6817796881,-3.0454417948|C,-0.5410676822,-0.362 9900968,-1.603422886|C,-0.0267687265,-1.6570777857,-1.540779623|H,-0.0 162808161,0.5528069411,-1.3670412499|H,0.9748074333,-1.9404965845,-1.2 46678585|C,-1.6139569477,-0.3595472016,-2.6220432925|O,-2.2727333674,0 .5426633356,-3.0649955015|C,-0.7716269621,-2.4796417655,-2.519268894|O ,-0.6185858903,-3.6209753145,-2.8629553209||Version=EM64W-G09RevD.01|S tate=1-A|HF=-612.6833967|RMSD=3.864e-009|RMSF=3.375e-005|ZeroPoint=0.1 812586|Thermal=0.1916123|Dipole=0.8220355,0.4339323,2.2187356|DipoleDe riv=-0.0192639,0.0818711,-0.1605247,0.0173221,0.006393,0.2062564,-0.01 67459,0.2548344,-0.2759824,0.0639077,-0.1509282,0.2644478,-0.0497197,0 .0367813,0.0602481,0.1054384,-0.078061,0.2430854,-0.0571391,0.0840538, 0.2172161,-0.0344265,0.1726105,0.142987,0.0158452,0.1380726,0.2284963, 0.0356914,-0.0383243,0.0384474,0.0396156,-0.0950717,-0.2740845,0.17038 75,-0.213038,-0.2295116,0.0266131,-0.0379276,-0.0396787,-0.0485016,0.0 002737,-0.0247663,-0.0617835,-0.0737551,0.117335,-0.0241121,0.0057115, -0.0512597,0.0127953,0.0564536,-0.0037999,-0.1017296,0.0163615,0.11172 65,0.0244344,0.053226,-0.0305419,0.0332505,-0.0389073,0.0009687,-0.023 3841,-0.009023,0.0259818,0.0391981,0.0176768,-0.0226663,0.0377195,-0.0 54189,-0.0137195,-0.0259805,-0.002302,0.0264206,0.1116252,0.1179818,-0 .0223134,0.0444464,0.0626691,-0.0044109,-0.0859413,-0.0214801,0.050075 1,-0.0457631,-0.1089127,-0.0333338,-0.0614454,-0.0588262,-0.0023957,0. 0466458,0.0631057,0.0443522,0.0204861,-0.0062966,-0.0037749,0.0158668, 0.0348193,-0.0098701,0.0294933,-0.0958466,-0.1286057,0.1726295,-0.0168 777,-0.0139903,0.0504806,0.0004403,-0.0063098,-0.0778386,-0.0400483,0. 051299,-0.1383966,0.0328599,-0.0346996,-0.0056018,0.0295754,-0.0202025 ,0.0720971,-0.0113471,0.0485872,0.0336381,0.0003865,-0.0043574,-0.0217 831,0.0301008,-0.0094573,-0.0373304,0.0765536,-0.1368965,-0.4977583,0. 3401174,-0.393497,0.3490554,-1.2684768,-0.1123444,-0.208851,-0.0387464 ,-0.4899025,-0.0197547,0.0180311,-0.4374886,-0.0302658,-0.0154351,0.24 19032,-0.0881675,0.1317318,-0.3880798,-0.0201217,-0.0324372,-0.1383407 ,0.0410327,-0.066394,-0.5022746,0.0345915,-0.1843996,-0.3360055,0.0600 385,-0.0409906,-0.061229,-0.0330945,0.0067267,-0.0169269,-0.0160882,-0 .0037521,0.0636729,0.0003792,0.028054,-0.0608128,0.0243937,0.0657115,- 0.0291975,-0.0184703,-0.0075822,0.0642952,0.5603187,-0.4526009,0.94386 85,-0.4111734,1.5302513,-0.1642267,0.2764975,-0.1436283,1.1487981,-0.5 175462,0.4182094,-0.4666945,0.236289,-0.9040305,0.3751784,-0.1643951,0 .2671996,-0.6985799,0.5630111,-0.3986653,0.5906109,-0.4948708,1.589121 5,0.7148324,0.1255561,0.2439251,1.0865886,-0.3721157,0.0857817,-0.0793 872,0.2886149,-1.1205975,-0.5483875,0.0501538,-0.2687742,-0.62715|Pola r=96.7662294,-9.5359601,117.1548343,1.360153,0.3300764,116.7943144|PG= C01 [X(C10H10O3)]|NImag=1||0.64985527,0.02080655,0.68420799,0.14580476 ,0.08701041,0.20432391,-0.33691826,-0.00169964,-0.06239900,0.60162459, 0.05321297,-0.11879853,-0.00715545,-0.14384570,0.57664180,-0.09068717, 0.00315399,-0.07256987,0.15580856,0.11851254,0.21526078,0.05139433,-0. 03236880,0.01223266,-0.03508611,-0.00638661,0.01605877,0.43309168,0.00 514724,-0.05714125,-0.00060726,-0.01516947,-0.01009608,0.00450522,0.03 719248,0.73227437,-0.01210894,0.01650250,0.00106427,0.01529411,0.00745 341,-0.01145236,0.19954515,-0.02079637,0.22848588,-0.14460458,0.100053 28,-0.02486075,-0.01363137,0.03594659,-0.00099497,-0.20472179,-0.14196 824,-0.05659647,0.67523729,0.03724731,-0.29353941,-0.01699723,0.074760 05,0.00683249,-0.01831514,-0.08521320,-0.25538348,-0.05231602,-0.00401 629,0.65055871,-0.03564058,0.01775241,-0.06609954,0.00174312,0.0095834 2,0.00210920,-0.04781521,-0.02725157,-0.06858963,0.18262355,-0.0003887 2,0.21299447,-0.14243221,-0.11560412,-0.05426322,-0.01166374,-0.024284 50,-0.01510991,0.00031059,0.00315925,-0.00300525,0.01146281,0.00996822 ,0.00493774,0.14587253,-0.11656050,-0.22351384,-0.07770591,0.00458877, 0.00713586,0.00253441,0.00421721,-0.00369904,-0.00024430,-0.01756693,- 0.01856547,-0.00976113,0.12476406,0.23637775,-0.05543099,-0.08379974,- 0.07083376,-0.00561243,-0.00450861,0.00359631,-0.00262415,-0.00089581, 0.00672183,-0.00146807,0.00555256,0.00253722,0.06414412,0.08378935,0.0 6293186,-0.00644724,0.00132567,-0.00353113,0.00227321,0.00213278,-0.00 269360,-0.01208253,0.00480772,-0.01022321,-0.28979559,0.03741610,-0.10 364773,0.00020153,-0.00020947,0.00165935,0.30572860,0.02872265,-0.0000 8565,0.01167354,0.00108900,-0.00565303,-0.00081253,-0.02338861,0.00696 572,-0.01331242,0.03806952,-0.06572582,0.01990607,-0.00044975,0.001108 11,0.00012185,-0.04226820,0.06611328,0.00002896,-0.00477733,0.00195469 ,-0.00276993,-0.00004087,0.00671327,-0.00576079,-0.00071308,0.00418406 ,-0.10875551,0.02350274,-0.08123741,0.00143269,0.00071751,-0.00279114, 0.11626585,-0.01835630,0.07333596,-0.00261848,-0.00275867,-0.00368298, -0.00132442,-0.00000519,-0.00051827,-0.08248963,0.08871812,-0.02877777 ,0.01169575,-0.02228764,0.00316279,0.00062069,-0.00124581,0.00000745,0 .00015888,0.00050027,0.00230547,0.08244644,-0.00441014,-0.00159402,-0. 00005898,-0.00023569,0.00045783,-0.00014493,0.08252873,-0.30025498,0.0 5288850,0.01051184,-0.01849285,0.00422953,0.00062590,-0.00090928,0.000 09976,0.00004834,0.00092897,-0.00038400,-0.08842571,0.31652702,-0.0003 5532,-0.00130017,0.00660127,0.00048481,-0.00187602,-0.00038582,-0.0266 0127,0.05113229,-0.04881839,0.00023153,-0.00269850,0.00306686,-0.00008 203,0.00009608,0.00007228,0.00168189,-0.00031111,-0.00350931,0.0306416 0,-0.05621879,0.04792140,-0.00848694,0.03200462,0.00214819,-0.10056038 ,0.10321715,0.00504637,-0.00055806,-0.00108960,-0.00039282,-0.00557324 ,-0.00140978,-0.00301581,0.00071122,-0.00053980,0.00160338,-0.00041066 ,0.00172005,-0.00008776,0.00006388,0.00012793,0.00014699,0.10542899,-0 .00112434,0.00180243,-0.00082139,0.10947698,-0.29041741,-0.03430010,-0 .00083558,-0.00014731,-0.00029962,0.00047252,0.00138631,-0.00204200,-0 .00013792,0.00053351,0.00152276,-0.00015193,0.00010909,-0.00007581,-0. 00008927,0.00005444,0.00026925,-0.11449943,0.30253297,-0.00198801,0.00 329618,0.00296429,0.00490458,-0.03173935,-0.04058623,-0.00087073,0.001 64059,-0.00054729,-0.00159964,0.00108910,0.00657441,0.00116586,0.00102 300,-0.00366420,0.00000252,-0.00007270,0.00008720,0.00030934,-0.000112 17,-0.00021135,-0.00483893,0.03674199,0.03894704,-0.00740344,0.0052718 6,0.00289852,0.01478781,-0.00905596,0.00792355,-0.13957438,0.01131912, -0.06567594,-0.02090933,-0.01215780,-0.01561304,-0.00023901,0.00035968 ,0.00005735,0.00100471,-0.00271883,-0.00450264,-0.00450164,-0.00122940 ,-0.00780464,-0.00054925,-0.00155746,-0.00444081,0.52425869,0.00425242 ,-0.00039263,0.00021795,0.00118181,-0.02587214,-0.00749105,0.00334252, -0.09435587,0.00583810,-0.01928805,0.01155311,-0.01810820,0.00042977,0 .00005607,0.00061745,-0.00287749,-0.00338768,0.00037027,0.02058576,0.0 0184921,0.01997734,-0.00213156,-0.00055296,0.00047389,0.06271979,0.500 44768,0.00339813,0.00133647,-0.00094460,0.00775527,-0.01874018,0.00345 479,-0.07320746,0.00524223,-0.11092762,-0.00529379,0.00030627,-0.00158 545,0.00036559,0.00032215,-0.00097522,0.00041336,0.00144254,0.00453926 ,-0.00172573,-0.00077357,-0.00130125,-0.00220401,-0.00194083,-0.002572 45,-0.04460879,0.01097282,0.52070803,-0.00075338,0.00144931,0.00020069 ,0.00004618,0.00149901,-0.00160981,-0.01667347,-0.01685280,0.00542753, -0.00383595,0.00095914,-0.00303999,0.00001538,-0.00012272,0.00018692,- 0.00031656,-0.00107546,-0.00092660,0.00051640,0.00036595,-0.00003858,0 .00013115,0.00028095,0.00045055,-0.18449458,-0.12394668,0.04176660,0.2 0242012,0.00057644,0.00003073,-0.00012018,0.00215982,-0.00257423,0.001 65402,0.00076166,0.00254547,-0.00361151,-0.00008999,0.00191466,0.00131 804,-0.00005151,0.00004195,-0.00002224,0.00005645,-0.00001557,0.000063 73,-0.00019490,0.00037971,-0.00057500,-0.00065500,-0.00070801,-0.00052 076,-0.12314302,-0.16357100,0.03886892,0.13222948,0.17555201,0.0001388 0,0.00023607,0.00012266,0.00014707,-0.00062304,-0.00019767,-0.01801996 ,-0.01798888,0.00232132,-0.00391061,0.00176060,-0.00132830,0.00005463, -0.00002110,-0.00000309,-0.00065122,-0.00100993,-0.00048041,0.00102205 ,0.00035254,0.00034322,0.00002443,-0.00007491,-0.00012906,0.04516545,0 .03969221,-0.06152852,-0.04458328,-0.04244003,0.06887433,0.00096819,0. 00022802,-0.00024987,-0.00167070,0.00025212,-0.00081601,0.00526096,-0. 00809756,-0.02440403,-0.00021109,0.00174858,-0.00160454,0.00005689,0.0 0000195,-0.00008360,-0.00033321,0.00012444,0.00117453,0.00058062,0.000 35972,0.00077072,0.00025226,0.00016009,0.00045820,-0.08058815,0.020071 90,0.08191269,-0.00900901,0.00550423,0.02345509,0.08756193,-0.00072078 ,0.00039548,0.00032329,0.00316796,-0.00220304,0.00119026,-0.00171123,0 .00116946,0.00043493,-0.00017000,-0.00034568,0.00039263,-0.00008183,0. 00001814,-0.00004389,-0.00003326,-0.00003111,-0.00005702,-0.00003350,0 .00004030,-0.00038023,-0.00030611,-0.00026771,-0.00138802,0.02011752,- 0.06043362,-0.05518577,-0.00758154,0.00544821,0.02031307,-0.02605189,0 .07064277,0.00178840,-0.00146764,0.00014421,-0.00131127,0.00024060,0.0 0045836,0.00068376,-0.00632193,-0.02208445,0.00058885,0.00385507,0.000 57804,0.00001708,0.00000801,-0.00010589,-0.00027884,0.00002310,0.00061 469,-0.00036190,0.00037376,0.00036107,0.00007492,0.00012260,-0.0000319 8,0.08722042,-0.05841602,-0.25527711,0.00362390,-0.00081359,-0.0067778 7,-0.08841908,0.05859280,0.27829428,-0.02038524,-0.02068929,-0.0227415 0,-0.10789248,-0.02879142,-0.04142334,-0.00805411,0.02489782,-0.001845 60,0.00046444,-0.00411622,0.00265960,-0.00378800,0.00201627,-0.0034789 6,0.00026086,-0.00009286,0.00051542,-0.00219306,-0.00041664,-0.0028632 3,0.00793631,0.00786771,0.00770480,-0.09302244,0.02944332,-0.00092491, 0.00940121,-0.01826026,-0.00059807,-0.00430016,0.01193877,-0.00127784, 0.57714955,-0.01210648,0.01166279,0.00088365,-0.02149687,-0.13168416,- 0.04846615,0.01433974,-0.00015637,0.01168398,-0.00302994,-0.00814837,0 .00233882,0.00262108,0.00116098,-0.00299776,-0.00014646,-0.00051394,-0 .00045295,0.00026329,0.00097203,-0.00368782,-0.01405454,-0.01247368,-0 .01941298,0.02362156,-0.14922528,-0.00152906,0.01061705,-0.01767833,-0 .00029260,0.00319720,-0.01321709,0.00244701,0.00756721,0.44317825,-0.0 0324311,-0.00566494,-0.00219286,-0.04794371,-0.05344708,-0.10536189,-0 .00884303,0.02008637,0.00058531,0.00370277,0.00184705,-0.00105368,0.00 079764,-0.00041096,0.00478363,0.00054347,-0.00002461,-0.00090687,-0.00 295591,-0.00042030,-0.00245241,-0.00030813,0.00056764,0.00057269,-0.00 444301,0.00798900,-0.07096390,-0.00234804,0.00611119,-0.00121223,0.009 75205,-0.02437442,0.00331295,-0.02379490,-0.03190708,0.52519812,-0.000 59823,-0.00338614,-0.00100129,-0.01486127,-0.00027186,0.00092745,0.000 64892,0.00150504,-0.00013558,0.00061538,-0.00087368,0.00015389,-0.0006 2419,0.00038102,-0.00067016,-0.00006383,0.00003550,0.00011596,-0.00044 814,-0.00004351,-0.00003647,0.00051919,-0.00026491,-0.00039668,-0.0072 2760,-0.00050142,0.00234375,0.00190132,-0.00005085,-0.00031315,-0.0003 5712,0.00120279,-0.00073634,-0.30151238,0.00113573,0.04936427,0.325483 69,-0.00239503,-0.00182795,-0.00308462,-0.02024526,0.00206233,0.005718 39,0.00091864,-0.00327430,-0.00202028,0.00000256,-0.00132925,0.0003481 7,-0.00075863,0.00031161,-0.00077658,-0.00004652,0.00013208,0.00013184 ,0.00086543,-0.00006044,0.00070989,0.00041260,0.00042872,0.00039672,0. 02818412,-0.00155119,-0.00511410,0.00045302,0.00144325,0.00014715,0.00 203986,-0.00316764,0.00012025,0.00064062,-0.04996534,-0.00037152,0.001 31778,0.05634456,-0.00141824,-0.00403767,-0.00082283,-0.02440491,0.000 65122,0.00098156,-0.00037007,0.00086035,-0.00008818,0.00027978,0.00001 619,0.00011410,-0.00111102,0.00023085,-0.00050104,0.00002724,0.0000427 4,-0.00001390,-0.00011654,0.00006410,-0.00019698,0.00095899,0.00043132 ,0.00029141,-0.00319492,-0.00019675,-0.00071577,-0.00014458,-0.0003368 2,0.00129492,-0.00014699,-0.00050213,0.00027337,0.05245254,0.00139401, -0.05813922,-0.05353717,0.00118123,0.06504396,0.00044414,-0.00093441,- 0.00082486,-0.00089311,0.00393660,-0.01714610,-0.00019816,0.00167391,0 .00006144,0.00044171,-0.00024004,0.00007076,-0.00016611,-0.00015823,0. 00080558,0.00000129,-0.00002773,-0.00008580,-0.00004964,-0.00001989,-0 .00062188,0.00048000,0.00010608,0.00029649,-0.00065991,0.00762495,-0.0 1044295,-0.00003265,0.00086561,-0.00053507,0.00188202,0.00009963,-0.00 067515,-0.05269235,-0.01210790,0.02938359,-0.00430610,-0.01114420,0.03 211986,0.05536765,0.00128190,-0.00137720,-0.00118110,-0.00057241,0.006 79518,-0.01956585,-0.00130740,-0.00384698,-0.00111070,0.00080931,0.001 06754,-0.00045639,-0.00012054,-0.00015988,0.00091097,0.00006615,0.0000 7349,-0.00003889,0.00046365,0.00015772,0.00132404,0.00042891,0.0001603 6,0.00083780,-0.00107955,-0.01459068,0.02587532,0.00166722,-0.00344931 ,0.00062924,0.00028937,0.00142788,0.00078293,-0.01182046,-0.07464075,0 .08092531,-0.00047379,-0.00003744,0.00083425,0.01062360,0.08865633,0.0 0297066,-0.00225968,0.00094998,-0.00311141,0.00277160,-0.02154564,-0.0 0070306,-0.00066310,0.00061900,0.00023732,0.00220981,0.00000201,-0.000 20360,-0.00014833,0.00057529,0.00001608,-0.00001001,-0.00010519,0.0001 0013,-0.00005411,-0.00015539,-0.00003815,-0.00049994,0.00034550,0.0007 1654,-0.00090180,0.00105040,-0.00060510,-0.00025183,0.00023499,-0.0000 0354,-0.00092930,0.00263421,0.03100578,0.08691231,-0.26898059,0.002201 97,0.00215686,-0.00599045,-0.03232425,-0.08716676,0.29247457,0.0011451 6,-0.00134114,0.00101445,-0.00382047,-0.00141699,0.00241468,0.00038850 ,-0.00043800,-0.00105254,0.00091762,0.00145503,-0.00023895,0.00012512, 0.00062129,-0.00027955,0.00076630,-0.00034190,-0.00026265,-0.00002120, -0.00015935,-0.00011119,0.00014726,-0.00023047,0.00008834,-0.00031739, 0.00008535,0.00011094,0.00019322,0.00012809,0.00008218,0.00037563,0.00 007987,-0.00013938,0.00001262,0.00034098,-0.00122548,0.00052213,-0.000 02276,0.00010693,0.00024357,-0.00033592,-0.00046521,0.26540292,0.00125 410,0.00077732,-0.00125267,0.00402194,0.00217488,-0.00404676,-0.006055 01,-0.00155531,0.00473792,-0.00113246,0.00116169,0.00153167,0.00035586 ,0.00043366,-0.00017789,-0.00003729,-0.00019769,-0.00006970,-0.0000535 9,0.00056751,0.00019055,-0.00033071,0.00037823,-0.00029461,0.00074173, -0.00057562,-0.00185443,0.00032281,0.00043071,0.00004841,-0.00045136,0 .00045469,-0.00058614,-0.00027230,-0.00076635,0.00148045,-0.00021475,0 .00008853,0.00001960,0.00022665,0.00063033,0.00027443,-0.03296496,0.35 730305,0.00054516,-0.00008709,0.00073542,-0.00120145,-0.00104249,0.002 52611,-0.00116218,0.00025627,0.00204827,0.00044034,0.00044661,0.000570 99,0.00013000,-0.00002073,-0.00024233,0.00011746,0.00008952,-0.0002527 5,0.00006898,-0.00005591,-0.00043968,0.00005855,0.00001137,-0.00041760 ,-0.00024641,0.00017888,0.00001896,0.00006624,0.00016672,0.00014242,0. 00005067,-0.00003478,-0.00011611,-0.00003438,-0.00022332,-0.00012126,0 .00019448,-0.00007135,0.00015607,0.00000660,-0.00001306,-0.00015900,0. 15939451,0.05464720,0.18911754,-0.02744311,0.01957580,-0.00197632,0.02 581786,0.00939349,-0.01850652,0.02897533,0.01050826,-0.02967873,-0.016 01241,-0.04187268,0.00637576,-0.00055703,0.00033187,0.00129608,-0.0004 8722,-0.00034135,0.00182889,-0.00158414,-0.00044279,0.00310561,-0.0004 8191,-0.00010765,0.00114289,-0.00092228,-0.00158084,0.00259758,-0.0006 3478,-0.00007015,-0.00217977,-0.00037553,0.00016569,-0.00059810,-0.001 27804,-0.00059438,0.00302287,-0.00087107,0.00004221,0.00029937,-0.0000 5388,0.00033839,0.00087853,-0.00961377,-0.01509599,-0.01998035,0.39076 072,0.02833717,-0.02389213,0.00744823,-0.03502290,-0.01774931,0.026234 74,-0.03128246,-0.02202757,0.02526367,0.00818583,0.03210018,0.00157271 ,0.00097255,0.00018707,-0.00203481,0.00031400,0.00040999,-0.00179748,0 .00353061,-0.00004630,-0.00594246,0.00030361,-0.00018111,-0.00064928,0 .00155142,0.00142352,-0.00451881,0.00019975,0.00023291,-0.00077081,-0. 00066216,0.00019091,-0.00083669,0.00170988,0.00025430,-0.00465414,0.00 109069,0.00049816,0.00044774,-0.00008643,-0.00055840,-0.00135929,-0.01 585702,-0.02442099,-0.03187084,0.06414408,0.76784099,0.01961718,-0.014 87819,0.00110298,-0.01235011,0.00081770,0.00598361,-0.04921460,-0.0064 3607,0.03478613,0.01197999,0.03722474,-0.00530492,0.00034905,-0.000068 77,-0.00084744,0.00108876,0.00035977,-0.00194156,0.00105384,-0.0003359 9,-0.00298422,0.00042180,0.00009152,-0.00116203,0.00502397,-0.00334797 ,-0.02232252,0.00167170,0.00064270,-0.00028739,-0.00214833,0.00155650, -0.00273010,0.00092476,-0.00054807,-0.00046792,0.00025804,0.00012481,0 .00003356,0.00039381,-0.00006233,-0.00006657,-0.01848214,-0.02798632,- 0.00731326,0.22364194,0.04496694,0.24906328,-0.01153161,0.00309223,0.0 0527205,-0.00385532,0.00565029,-0.00605994,-0.00730940,0.00094409,0.00 400474,-0.00212013,0.00067038,0.00352232,-0.00011850,-0.00012215,0.000 17084,0.00045046,-0.00013317,-0.00039806,-0.00026960,0.00007578,0.0004 1314,0.00071660,0.00095190,-0.00177748,0.00001946,0.00023661,-0.000996 84,0.00031107,-0.00015025,0.00054809,-0.00016334,-0.00000346,-0.000296 52,0.00013171,0.00016420,-0.00048270,-0.00014589,-0.00050252,-0.002080 10,-0.00030865,-0.00067147,-0.00087633,-0.02969713,0.00455388,-0.03765 363,-0.13278708,0.10067576,-0.03509772,0.61876823,-0.04512144,0.024630 06,-0.00077603,0.04458477,0.00696327,-0.03498440,0.04484879,0.01220217 ,-0.03078942,-0.00697510,-0.04769349,-0.00290118,-0.00076435,0.0002401 6,0.00235561,-0.00078550,-0.00059474,0.00232300,-0.00036620,-0.0003028 8,0.00117192,-0.00299702,-0.00170819,0.00625866,-0.00209875,-0.0004844 9,0.00538672,-0.00120643,-0.00071139,-0.00009822,0.00042155,-0.0002834 7,0.00162495,-0.00271997,0.00108378,0.00301101,-0.00040077,-0.00026094 ,-0.00095897,0.00010423,-0.00005040,-0.00002646,0.00556921,-0.00059829 ,0.00903775,0.06630185,-0.31221266,0.03427766,-0.17802860,0.54378679,0 .03796670,-0.02118888,-0.00233642,-0.04541302,-0.02668636,0.03866961,- 0.01268334,-0.00958521,0.00918276,0.00456268,0.02843747,-0.00044118,0. 00116809,0.00030024,-0.00214080,0.00031799,0.00026450,-0.00107501,0.00 043036,0.00015440,-0.00125015,0.00091638,0.00089771,-0.00363980,0.0004 8782,0.00104500,-0.00102806,0.00038592,0.00014377,0.00006155,0.0002073 4,0.00033465,-0.00023106,0.00232332,0.00392565,-0.02305411,0.00170416, 0.00066654,-0.00028353,-0.00042354,-0.00285809,-0.00255326,-0.03397295 ,0.00721140,-0.01104782,-0.00966453,-0.02549211,-0.07065613,0.22144096 ,0.09054722,0.24498859,0.00206741,-0.00235435,0.00080058,-0.00259271,- 0.00044500,0.00142563,-0.00760273,-0.00436141,0.00548320,0.00096918,0. 00341791,0.00000521,0.00007811,0.00008898,-0.00016016,0.00011474,0.000 05926,-0.00023612,-0.00028296,0.00024359,-0.00018540,0.00008093,0.0000 4689,-0.00010753,0.00033203,-0.00034413,-0.00161612,0.00058649,0.00027 414,-0.00000588,0.00004019,0.00036874,-0.00038723,0.00022829,-0.000212 31,-0.00022999,0.00002721,0.00009715,-0.00004497,-0.00001297,0.0000258 1,-0.00006650,-0.00050526,-0.00300357,-0.00452109,-0.11581347,-0.13030 899,-0.05198016,0.01164938,0.01592020,0.00443929,0.11679407,-0.0000256 0,0.00034156,-0.00012225,0.00053104,-0.00022745,-0.00087142,-0.0008612 5,-0.00003030,-0.00007899,-0.00011272,0.00002286,0.00025860,0.00000385 ,0.00000295,0.00003711,0.00003819,0.00001684,-0.00004959,0.00012873,0. 00032327,-0.00018645,-0.00007813,-0.00002753,0.00019223,0.00021802,-0. 00026979,-0.00081826,0.00028076,0.00052295,0.00024086,0.00025464,0.000 28403,-0.00014769,-0.00011599,-0.00024010,0.00018104,0.00008421,-0.000 02684,0.00004547,0.00008528,0.00009135,0.00002465,0.00024357,0.0027395 9,0.00181893,-0.12404969,-0.27137698,-0.05744361,-0.01479332,-0.012337 62,-0.00695376,0.13271150,0.28034011,-0.00405855,0.00417738,-0.0013051 5,0.00483112,0.00219269,-0.00261456,0.01127607,0.00600071,-0.00797927, -0.00153483,-0.00561775,-0.00087566,-0.00016182,-0.00004563,0.00029551 ,-0.00013299,-0.00015478,0.00035814,-0.00020014,-0.00012540,0.00074726 ,-0.00008039,-0.00002409,-0.00008946,0.00160166,0.00130550,0.00040794, -0.00079957,-0.00054014,-0.00085823,-0.00010922,-0.00033210,0.00053966 ,-0.00034245,0.00034907,0.00063867,-0.00010700,-0.00004761,-0.00013688 ,0.00004562,-0.00014971,0.00008618,-0.00331465,-0.00307924,-0.00248915 ,-0.04877297,-0.04592675,-0.04286457,0.00285263,-0.00448665,0.00522567 ,0.04524503,0.06304217,0.05276687,0.00233228,-0.00146269,0.00041117,-0 .00719410,-0.00164655,0.00412439,-0.00162198,-0.00071107,0.00053380,0. 00005252,0.00232964,0.00035141,0.00013125,0.00001669,-0.00021588,0.000 09743,-0.00001347,-0.00009709,0.00001476,-0.00000146,0.00005746,0.0002 0547,-0.00039233,-0.00024956,-0.00015265,0.00030016,-0.00009459,0.0000 9576,0.00001625,0.00000445,0.00009492,-0.00003288,-0.00002849,-0.00002 587,0.00043091,-0.00179618,0.00085846,0.00004238,0.00021359,0.00048913 ,-0.00023411,-0.00036644,-0.00014417,-0.00007695,-0.00196682,0.0010311 7,-0.00371924,-0.00136538,-0.31082422,0.08088053,-0.09310922,-0.000267 79,0.00047551,0.00110057,0.32081313,0.00173293,-0.00094228,-0.00012155 ,-0.00444935,-0.00045253,0.00305780,-0.00129808,-0.00112154,0.00144710 ,-0.00025608,0.00189296,0.00036302,0.00004282,0.00000807,-0.00009565,0 .00006872,-0.00002365,-0.00010839,0.00011814,0.00001774,-0.00021882,-0 .00027857,-0.00014672,0.00007506,0.00020035,0.00008330,-0.00023581,0.0 0002197,-0.00010068,-0.00006593,-0.00008823,-0.00000618,-0.00005901,0. 00021296,0.00004975,-0.00048182,-0.00005753,0.00024181,-0.00027689,-0. 00010386,-0.00013742,-0.00010572,-0.00337131,0.00217612,-0.00493409,0. 02682932,-0.00041523,0.00946404,0.07528609,-0.07016728,0.01074310,-0.0 0154980,0.00104224,0.00067401,-0.08165690,0.06795561,-0.00503079,0.002 98155,-0.00127369,0.01277466,0.00271625,-0.00798799,0.00518547,0.00158 516,-0.00269804,-0.00002244,-0.00602496,-0.00083832,-0.00021502,0.0000 5092,0.00035049,-0.00016218,-0.00005182,0.00030353,-0.00008127,-0.0000 4685,-0.00006894,-0.00022586,0.00001570,0.00072957,-0.00005274,-0.0004 3208,0.00069745,-0.00010489,-0.00004190,-0.00013173,-0.00006203,0.0001 4716,0.00007629,0.00203784,0.00019941,0.00044595,-0.00089528,-0.000252 12,-0.00084538,-0.00030117,0.00021511,0.00051229,-0.00417941,-0.000435 65,-0.00229119,-0.00340271,0.00558185,0.00391505,-0.08236705,0.0047616 3,-0.04902160,0.00146847,-0.00000098,-0.00235567,0.09209856,-0.0186441 7,0.06112060,0.00229353,-0.00439740,0.00390506,-0.00973983,-0.00263920 ,0.00475393,0.00583774,-0.00026292,-0.00538656,0.00188666,-0.00078334, 0.00225104,0.00020933,-0.00014391,-0.00037385,-0.00174838,-0.00000214, 0.00059672,-0.00044549,0.00092475,0.00257921,0.00012899,-0.00016454,0. 00004373,-0.00069618,0.00141711,0.00339747,-0.00018462,-0.00024643,0.0 0010879,0.00054373,-0.00074878,0.00123255,0.00020703,0.00036559,-0.001 91558,0.00045616,0.00018745,-0.00012891,-0.00021051,-0.00008135,-0.000 10422,-0.10498933,-0.04071249,-0.05061455,-0.13633378,-0.01361438,-0.0 6351027,-0.02083613,0.03041724,-0.01944679,-0.00428549,0.00378034,-0.0 0612892,0.00080038,0.00134184,-0.00310287,0.56670083,0.00140223,-0.002 53838,0.00202752,-0.00492404,-0.00458560,0.00539606,-0.00051728,0.0011 6231,0.00356217,0.00129901,0.00186441,0.00047116,-0.00026009,-0.000785 35,0.00027976,0.00034804,0.00084607,-0.00016927,0.00090593,-0.00141371 ,-0.00322009,0.00018844,-0.00022014,0.00017565,-0.00074190,-0.00081850 ,-0.00016683,0.00016933,0.00031828,0.00005071,0.00036624,0.00012376,0. 00007860,0.00049676,0.00065200,-0.00162050,0.00021923,-0.00014892,0.00 005689,-0.00019159,-0.00061910,-0.00054011,-0.03368461,-0.10616885,-0. 03665082,-0.01737050,-0.09342834,-0.01434146,0.02184657,-0.00216960,0. 01012953,-0.01896087,0.00336110,-0.01754280,-0.00125577,-0.00801178,-0 .00225010,-0.29453426,0.73095062,-0.00148734,-0.00024725,0.00216932,-0 .00371245,-0.00110587,0.00065339,0.00780502,-0.00005397,-0.02028700,0. 00214402,-0.00181830,-0.00213018,-0.00006323,-0.00041415,0.00011599,-0 .00042685,-0.00004814,-0.00001849,-0.00052844,0.00028734,0.00217098,0. 00018426,-0.00006742,0.00023399,-0.00132099,0.00042353,0.00087713,0.00 034262,0.00005567,-0.00053447,0.00080391,-0.00026892,0.00041923,-0.000 11483,0.00005879,-0.00097931,0.00041126,-0.00008316,-0.00017509,-0.000 05736,-0.00016233,0.00009363,-0.04931835,-0.04131723,-0.10783487,-0.08 151823,0.00267118,-0.12347184,-0.00910498,0.01237747,-0.00788175,0.003 61812,-0.00008416,-0.00180837,-0.00180232,-0.00439536,0.00301938,0.277 72116,-0.17046506,0.42297429,-0.00216190,0.00239176,-0.00139833,0.0037 6346,0.00128423,-0.00119293,-0.00058610,0.00153588,0.00290740,-0.00119 257,-0.00168396,-0.00037637,-0.00016609,-0.00001219,0.00027767,0.00098 558,0.00020380,-0.00026212,0.00008518,-0.00072172,-0.00135233,0.000081 35,0.00004419,-0.00021653,0.00012864,-0.00071988,-0.00097697,0.0000019 3,0.00003789,0.00008995,-0.00020709,0.00024094,-0.00032417,-0.00014745 ,-0.00001819,0.00067635,-0.00012501,-0.00011522,0.00009154,0.00006836, -0.00010754,-0.00002785,0.01616635,0.02637619,0.00779032,-0.01392357,0 .03391249,-0.02551900,-0.00280896,-0.00656058,-0.00307591,0.00059978,- 0.00082952,0.00203607,-0.00031830,0.00140086,0.00027240,-0.30762422,0. 28420889,-0.16934825,0.30275456,0.00169104,-0.00100430,0.00055903,-0.0 0152243,-0.00002687,-0.00022636,0.00113484,-0.00166722,-0.00416331,0.0 0009343,0.00134819,0.00070427,0.00016499,0.00021801,-0.00028370,-0.000 32464,-0.00033109,0.00000582,-0.00068430,0.00078620,0.00194780,-0.0000 5732,0.00007401,-0.00003928,-0.00022424,0.00081185,0.00083911,0.000170 58,0.00000430,-0.00006711,0.00024590,-0.00018501,0.00016864,-0.0000015 5,-0.00021795,-0.00003840,0.00008320,0.00006032,-0.00006527,0.00002606 ,0.00026352,0.00013799,0.04531554,-0.09007788,0.01756521,0.01760588,0. 00020139,0.01776341,0.00186904,0.00422403,0.00112692,0.00269102,0.0003 1357,0.00058404,0.00051679,0.00026505,0.00100993,0.28809423,-0.4591743 0,0.19516819,-0.33808693,0.54469909,-0.00054988,0.00078759,-0.00082878 ,0.00140892,0.00067093,-0.00016756,-0.00243480,0.00118577,0.00265393,- 0.00062853,-0.00076157,-0.00060968,-0.00003874,0.00011726,0.00010395,- 0.00006625,0.00005385,0.00004586,-0.00022346,0.00010296,0.00033612,-0. 00001898,0.00000807,-0.00008535,0.00079579,-0.00009537,-0.00070039,-0. 00009687,-0.00001975,0.00017026,-0.00036807,0.00014495,-0.00033261,0.0 0003719,-0.00006964,0.00015653,-0.00010944,0.00000945,0.00009429,-0.00 001089,0.00001920,-0.00007205,0.01014473,0.00229986,0.02407886,-0.0248 5926,0.02663988,-0.00550902,-0.00596631,-0.00355516,-0.00191552,-0.000 01702,-0.00009715,0.00014198,0.00036807,0.00256871,-0.00065860,-0.1646 2032,0.19136745,-0.18778154,0.19100985,-0.21809303,0.17070794,0.002050 94,0.00111676,0.00200665,0.00309817,0.00199317,-0.00088461,-0.01119633 ,-0.00285840,0.00701829,-0.00157057,0.00574897,0.00364173,-0.00035241, -0.00109000,0.00039978,-0.00044731,0.00043208,-0.00013538,-0.00003202, 0.00035443,0.00011410,0.00003194,0.00040125,-0.00043447,0.00093251,-0. 00038031,-0.00241767,0.00036675,0.00029066,-0.00005991,-0.00051841,0.0 0011384,-0.00047824,-0.00046610,-0.00080356,0.00239472,-0.00000112,-0. 00003590,0.00013655,0.00011087,0.00083070,0.00087525,-0.13849245,0.001 23161,-0.06334231,0.01416413,-0.01514282,-0.00522975,-0.12787608,-0.02 505734,-0.05427092,-0.00301972,0.00268784,-0.00424282,-0.00780062,-0.0 1614505,-0.01539318,0.01538980,0.07476204,0.03792899,0.00532342,-0.026 91754,-0.00527657,0.34429171,-0.00104084,0.00192557,0.00082886,0.00321 148,0.00351862,-0.00818126,-0.00149318,-0.00341689,-0.00036219,-0.0005 5370,0.00128252,0.00126683,-0.00152296,-0.00053015,0.00052811,0.000550 98,-0.00012809,-0.00042091,0.00000657,-0.00005917,-0.00007215,0.000284 34,-0.00154429,0.00443135,-0.00030777,-0.00001881,-0.00023016,0.000299 20,-0.00004824,-0.00013024,0.00024196,-0.00025318,0.00035783,0.0009813 4,-0.00097798,0.00264654,-0.00043257,0.00013306,-0.00003152,-0.0003295 2,0.00063974,0.00076104,-0.00581635,-0.06978537,-0.01154766,-0.0056904 7,-0.03985849,-0.01823258,-0.02223386,-0.10598301,-0.03542852,0.005310 87,-0.00371964,0.00024310,0.00789730,0.00818425,0.00795171,0.02160483, -0.08196212,-0.00021359,-0.00303638,0.00880535,-0.00269881,-0.06730257 ,0.99627341,0.00054734,0.00248823,-0.00236081,0.00615063,0.00346932,-0 .01988865,-0.00374348,-0.00150650,0.00095010,-0.00133168,-0.00057245,0 .00221257,-0.00022794,-0.00025205,-0.00004000,-0.00039672,0.00029214,0 .00011323,0.00007810,0.00021226,0.00023215,-0.00028313,-0.00024725,0.0 0182628,0.00004645,-0.00021540,-0.00103221,0.00023600,0.00034241,-0.00 018629,-0.00019470,0.00011099,0.00003585,-0.00079728,-0.00108528,0.000 81038,0.00034267,0.00013833,-0.00053554,0.00041891,0.00075652,0.000333 37,-0.06500708,-0.00702708,-0.11080294,0.00306348,-0.01307799,-0.00519 195,-0.05596305,-0.06027658,-0.11932113,-0.00498815,0.00260665,0.00254 909,0.00172615,0.00118253,-0.00311057,0.02555692,0.03741233,0.02147876 ,-0.00173859,-0.01715076,-0.00003354,0.08878483,0.26438865,0.38006542, -0.00076664,-0.00031920,0.00023448,0.00029298,0.00027056,-0.00084015,0 .00184671,0.00040056,-0.00099219,0.00043525,-0.00106670,-0.00050669,0. 00031183,0.00038392,-0.00021072,0.00008892,-0.00010309,0.00001600,0.00 007784,-0.00006067,-0.00017468,-0.00029509,-0.00025275,0.00035308,-0.0 0020563,0.00007890,0.00044843,-0.00005197,0.00001162,0.00001595,0.0001 1647,-0.00002047,0.00008266,-0.00003435,-0.00009391,-0.00010794,0.0001 0950,0.00006220,0.00001204,0.00005530,-0.00002048,-0.00010659,0.001194 75,0.06131663,0.01185987,-0.00157615,0.00076856,-0.00152738,0.01860512 ,-0.01596630,-0.00429080,0.00081526,-0.00065727,0.00099753,0.00133305, 0.00199874,0.00176149,-0.00736023,-0.01377180,-0.01215572,-0.00069737, 0.00811640,0.00152084,-0.09398712,0.06937128,0.00772032,0.07969159,-0. 00215980,0.00087365,-0.00096787,0.00041014,-0.00224190,0.00544850,0.00 343406,0.00185500,-0.00070715,-0.00028440,-0.00376180,-0.00112817,0.00 092787,0.00032911,-0.00017861,-0.00029238,-0.00001558,0.00039667,0.000 05826,0.00007169,-0.00013156,-0.00026009,0.00093498,-0.00240305,0.0000 0950,-0.00012448,0.00051526,-0.00019989,-0.00000838,0.00011195,-0.0001 5656,0.00019811,-0.00014744,-0.00047569,0.00089181,-0.00142985,-0.0000 8342,-0.00009419,0.00013006,-0.00002883,-0.00049587,-0.00033225,0.0421 4185,-0.07516997,0.00233368,-0.00802038,0.00282807,-0.00360843,0.00062 198,-0.03757182,-0.02773517,0.00028437,-0.00114619,-0.00049601,-0.0017 0275,-0.00039163,0.00096425,0.01019777,0.02276615,0.00970276,0.0002549 9,-0.00939024,-0.00058546,0.06577013,-0.71247710,-0.21198903,-0.110446 75,0.81214060,-0.00080718,-0.00001419,-0.00056470,-0.00107316,-0.00211 436,0.00235126,0.00126723,0.00032479,-0.00013063,0.00020648,-0.0007375 6,-0.00066594,-0.00008071,-0.00009674,0.00006057,0.00007674,-0.0001052 7,0.00008217,-0.00000770,-0.00003415,-0.00007873,-0.00009028,-0.000286 56,0.00056443,-0.00003359,0.00010269,0.00012110,-0.00006136,-0.0000734 2,0.00008958,0.00002481,-0.00004464,-0.00005503,0.00057607,0.00048001, -0.00061799,-0.00007933,-0.00002829,0.00016155,-0.00015363,-0.00034548 ,-0.00028329,0.00469280,0.01568622,0.02413333,-0.00611550,-0.00189547, -0.00176318,0.00089595,-0.03428053,-0.00025084,0.00206080,-0.00159342, -0.00038000,0.00010237,0.00016783,0.00011114,-0.00681370,-0.00404083,- 0.00130321,0.00065779,0.00254687,0.00020490,0.00886493,-0.20585443,-0. 14810358,-0.00410983,0.23223693,0.12631710||-0.00004451,-0.00008617,-0 .00001748,0.00002276,0.00005729,0.00005796,-0.00004199,-0.00008219,0.0 0000311,0.00003185,0.00016218,0.00001648,-0.00000678,-0.00000305,-0.00 000775,-0.00000033,-0.00001373,-0.00002361,-0.00004088,-0.00001842,-0. 00001528,-0.00000655,0.00000714,-0.00002869,0.00003549,-0.00003039,-0. 00001616,-0.00000641,-0.00000745,0.00002233,-0.00001413,0.00000524,-0. 00000546,0.00002661,-0.00001583,0.00002071,-0.00001393,0.00000508,0.00 000083,-0.00000918,-0.00000326,-0.00000026,-0.00000178,-0.00000257,0.0 0003304,0.00001887,-0.00005082,-0.00001917,-0.00003773,0.00004970,-0.0 0003483,-0.00000528,-0.00001021,0.00001996,-0.00000819,0.00000957,0.00 001621,0.00005689,-0.00000042,-0.00000333,0.00000235,0.00001738,-0.000 00193,0.00003497,0.00002693,-0.00001682,0.00000787,-0.00001600,0.00000 014|||@ It takes a long time to grow an old friend. -- John Leonard Job cpu time: 0 days 0 hours 16 minutes 43.0 seconds. File lengths (MBytes): RWF= 134 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 19:17:06 2014.