Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/90560/Gau-25732.inp" -scrdir="/home/scan-user-1/run/90560/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 25733. 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: ES64L-G09RevD.01 24-Apr-2013 17-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6718944.cx1b/rwf ---------------------------------------------------------- # opt=(calcfc,ts,noeigen) 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; ---------- endots_opt ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 5.57377 -0.27869 0. C 6.98997 -0.44024 0.27438 C 6.04174 2.18335 0.27446 C 5.05603 1.15355 0.00078 H 4.85209 -1.13494 0.00032 H 3.95365 1.35043 0.00103 C 7.70853 0.61477 -1.51744 H 8.82825 0.6078 -1.53083 C 7.2679 1.83132 -1.51791 H 8.12366 2.55344 -1.53258 H 5.66065 3.2376 0.2745 H 7.37105 -1.49449 0.27438 C 7.08143 1.8857 1.24265 H 7.93782 2.60711 1.2555 H 6.46747 2.07646 2.15952 C 7.59862 0.45326 1.24298 H 8.71833 0.44531 1.25689 H 7.2473 -0.08558 2.15961 C 7.11649 -0.28865 -2.50358 C 6.23396 2.14559 -2.50352 O 6.01479 1.08903 -3.44189 O 7.34682 -1.39474 -3.05774 O 5.73333 3.282 -2.70729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4516 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(2,7) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.121 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.4515 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4515 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.2 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.121 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.4515 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1198 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1198 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.2939 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4626 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.1198 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4626 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1198 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1198 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.523 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1198 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1198 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.998 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.2584 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.43 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.2584 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 115.8648 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 122.9301 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.0 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 96.3925 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 115.8699 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 117.8219 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 109.8745 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 96.3926 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.8713 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 96.393 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 115.8712 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 117.8193 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 109.8752 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 96.396 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.8695 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 115.8765 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.0 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 122.9376 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.4716 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.8738 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 96.9337 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 110.2652 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 113.1321 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 116.2745 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.8741 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 109.4759 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 96.9289 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 110.2468 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 116.296 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 113.1311 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 115.0449 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 96.8046 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 115.8656 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 107.4666 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.2564 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.2576 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 115.8762 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 115.0362 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 96.8038 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.2578 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.2562 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 107.4643 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 96.5418 calculate D2E/DX2 analytically ! ! A44 A(7,19,22) 139.9737 calculate D2E/DX2 analytically ! ! A45 A(21,19,22) 120.0115 calculate D2E/DX2 analytically ! ! A46 A(9,20,21) 113.0657 calculate D2E/DX2 analytically ! ! A47 A(9,20,23) 125.7596 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 120.0 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 96.7062 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -64.2777 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 179.9677 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 36.4303 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 128.2927 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 12.5381 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -130.9992 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0591 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -167.8612 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 167.8821 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0381 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -179.3055 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 59.4664 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -61.7407 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -58.817 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 179.9548 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 58.7478 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 61.6732 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -59.555 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) 179.2379 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -36.4894 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -167.1288 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 79.9596 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 64.2186 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -66.4208 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -179.3324 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 179.9737 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 49.3344 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -63.5772 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 64.2136 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -128.2575 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 179.9697 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -12.5013 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -36.4982 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 131.0308 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -59.5551 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 179.2366 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 61.6739 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) 179.9544 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 58.7461 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -58.8166 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 59.4643 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -61.744 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) -179.3067 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 167.0747 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -80.0078 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 36.4393 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 66.3647 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 179.2823 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -64.2706 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -49.3926 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 63.525 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 179.972 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0608 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 120.8053 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -108.7055 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -120.6899 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0545 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 130.5438 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 108.8211 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -130.4345 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) 0.0548 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 121.7726 calculate D2E/DX2 analytically ! ! D63 D(2,7,19,22) -81.3975 calculate D2E/DX2 analytically ! ! D64 D(8,7,19,21) -123.5755 calculate D2E/DX2 analytically ! ! D65 D(8,7,19,22) 33.2545 calculate D2E/DX2 analytically ! ! D66 D(9,7,19,21) 5.5443 calculate D2E/DX2 analytically ! ! D67 D(9,7,19,22) 162.3742 calculate D2E/DX2 analytically ! ! D68 D(3,9,20,21) -124.7163 calculate D2E/DX2 analytically ! ! D69 D(3,9,20,23) 67.7667 calculate D2E/DX2 analytically ! ! D70 D(7,9,20,21) -8.4824 calculate D2E/DX2 analytically ! ! D71 D(7,9,20,23) -175.9994 calculate D2E/DX2 analytically ! ! D72 D(10,9,20,21) 120.6298 calculate D2E/DX2 analytically ! ! D73 D(10,9,20,23) -46.8872 calculate D2E/DX2 analytically ! ! D74 D(3,13,16,2) 0.05 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,17) 132.9235 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,18) -108.5743 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,2) -132.8249 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) 0.0487 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 118.5509 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,2) 108.6701 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) -118.4563 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) 0.0458 calculate D2E/DX2 analytically ! ! D83 D(7,19,21,20) -9.1384 calculate D2E/DX2 analytically ! ! D84 D(22,19,21,20) -172.1468 calculate D2E/DX2 analytically ! ! D85 D(9,20,21,19) 9.9004 calculate D2E/DX2 analytically ! ! D86 D(23,20,21,19) 178.2152 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 5.573770 -0.278689 0.000000 2 6 0 6.989971 -0.440240 0.274379 3 6 0 6.041737 2.183347 0.274465 4 6 0 5.056032 1.153553 0.000781 5 1 0 4.852086 -1.134938 0.000323 6 1 0 3.953654 1.350427 0.001033 7 6 0 7.708533 0.614768 -1.517443 8 1 0 8.828253 0.607798 -1.530829 9 6 0 7.267897 1.831325 -1.517911 10 1 0 8.123655 2.553438 -1.532579 11 1 0 5.660649 3.237602 0.274497 12 1 0 7.371047 -1.494491 0.274381 13 6 0 7.081428 1.885698 1.242648 14 1 0 7.937821 2.607111 1.255504 15 1 0 6.467466 2.076458 2.159518 16 6 0 7.598619 0.453256 1.242975 17 1 0 8.718329 0.445305 1.256890 18 1 0 7.247296 -0.085582 2.159612 19 6 0 7.116488 -0.288653 -2.503577 20 6 0 6.233958 2.145594 -2.503522 21 8 0 6.014786 1.089032 -3.441893 22 8 0 7.346820 -1.394736 -3.057742 23 8 0 5.733332 3.282003 -2.707287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451553 0.000000 3 C 2.521100 2.789688 0.000000 4 C 1.522948 2.520943 1.451548 0.000000 5 H 1.119818 2.264568 3.535737 2.297561 0.000000 6 H 2.297563 3.535595 2.264644 1.119821 2.642767 7 C 2.767329 2.200000 2.906817 3.103393 3.677550 8 H 3.704180 2.781446 3.675066 4.107715 4.603418 9 C 3.102624 2.906811 2.200000 2.767335 4.115810 10 H 4.107511 3.675928 2.781503 3.704211 5.163048 11 H 3.528059 3.910707 1.121018 2.187176 4.455115 12 H 2.187159 1.121010 3.910699 3.527930 2.559210 13 C 2.915781 2.521091 1.451528 2.486061 3.954438 14 H 3.936098 3.338769 2.176500 3.462928 5.010008 15 H 3.317970 3.187559 1.935484 2.739351 4.193405 16 C 2.486110 1.451540 2.520935 2.915169 3.407344 17 H 3.462974 2.176406 3.339176 3.935968 4.361648 18 H 2.738960 1.935485 3.186721 3.316270 3.391270 19 C 2.940744 2.784964 3.870839 3.549260 3.480407 20 C 3.546917 3.869733 2.784885 2.939930 4.352092 21 O 3.729850 4.135255 3.874218 3.574265 4.259902 22 O 3.706623 3.484456 5.060585 4.593044 3.955118 23 O 4.475867 4.931995 3.192648 3.510365 5.255199 6 7 8 9 10 6 H 0.000000 7 C 4.116562 0.000000 8 H 5.163314 1.119822 0.000000 9 C 3.677317 1.293897 1.982900 0.000000 10 H 4.603055 1.982673 2.069293 1.119814 0.000000 11 H 2.559306 3.779436 4.495418 2.788116 3.130496 12 H 4.454982 2.788101 3.130791 3.779418 4.496360 13 C 3.407506 3.102680 3.518039 2.767384 3.038749 14 H 4.361943 3.422169 3.543130 2.956767 2.794785 15 H 3.391966 4.146906 4.620491 3.771507 4.074561 16 C 3.953873 2.767323 3.038070 3.103375 3.519960 17 H 5.009846 2.957251 2.794613 3.424080 3.546688 18 H 4.191619 3.771467 4.074255 4.147183 4.622196 19 C 4.354673 1.462583 2.163331 2.342812 3.167760 20 C 3.479206 2.343107 3.168803 1.462609 2.163336 21 O 4.021235 2.607146 3.435017 2.413088 3.199577 22 O 5.329691 2.557628 2.921686 3.575580 4.303216 23 O 3.772697 3.525803 4.256050 2.423629 2.761230 11 12 13 14 15 11 H 0.000000 12 H 5.031717 0.000000 13 C 2.187139 3.528045 0.000000 14 H 2.558400 4.255230 1.119826 0.000000 15 H 2.356378 4.137860 1.119817 1.805762 0.000000 16 C 3.527926 2.187164 1.522950 2.180437 2.180446 17 H 4.255753 2.557989 2.180454 2.298391 2.922633 18 H 4.136987 2.356785 2.180431 2.923154 2.298380 19 C 4.719284 3.039062 4.331655 4.815676 5.268723 20 C 3.039499 4.718044 3.849616 4.152882 4.669395 21 O 4.307356 4.724905 4.870044 5.297940 5.705763 22 O 5.950256 3.333703 5.415259 5.913388 6.327895 23 O 2.983000 5.864073 4.401025 4.584645 5.067355 16 17 18 19 20 16 C 0.000000 17 H 1.119825 0.000000 18 H 1.119820 1.805737 0.000000 19 C 3.849615 4.152795 4.669442 0.000000 20 C 4.331576 4.817031 5.267810 2.589289 0.000000 21 O 4.986053 5.459129 5.854541 1.998049 1.430000 22 O 4.687712 4.887007 5.380016 1.258400 3.752274 23 O 5.204390 5.715922 6.108963 3.834606 1.258400 21 22 23 21 O 0.000000 22 O 2.844467 0.000000 23 O 2.329803 4.959642 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 -1.002723 0.777370 1.452791 2 6 0 -1.358821 1.403244 0.192440 3 6 0 -1.289470 -1.385581 0.189713 4 6 0 -0.965592 -0.745125 1.451422 5 1 0 -0.966548 1.337457 2.421803 6 1 0 -0.901470 -1.304508 2.419398 7 6 0 0.394841 0.699829 -0.934448 8 1 0 0.343925 1.086865 -1.984025 9 6 0 0.427560 -0.593653 -0.934857 10 1 0 0.397245 -0.981740 -1.984835 11 1 0 -1.261597 -2.506252 0.188666 12 1 0 -1.386727 2.523906 0.193499 13 6 0 -2.317397 -0.776845 -0.634750 14 1 0 -2.375230 -1.164744 -1.683655 15 1 0 -3.196425 -1.187491 -0.075581 16 6 0 -2.355604 0.745624 -0.632743 17 1 0 -2.433781 1.132899 -1.680556 18 1 0 -3.253648 1.110174 -0.071834 19 6 0 1.408125 1.372855 -0.122388 20 6 0 1.472651 -1.215631 -0.122358 21 8 0 2.415980 -0.273208 0.394237 22 8 0 1.941814 2.504878 0.009022 23 8 0 1.711311 -2.449056 -0.049736 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1066829 0.8447872 0.6060019 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 792.1839107931 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= 8.81D-04 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. Keep R1 ints in memory in canonical form, NReq=274795118. 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. EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.525228746 A.U. after 19 cycles NFock= 19 Conv=0.39D-08 -V/T= 2.0108 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. Keep R1 ints in memory in canonical form, NReq=274641690. 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= 2.07D-01 1.07D-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= 2.27D-02 2.91D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 4.38D-04 3.02D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.36D-06 2.09D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.39D-09 5.95D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 3.45D-12 2.48D-07. 12 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 3.15D-15 7.73D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 402 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 -- -19.21493 -19.15137 -19.10571 -10.36006 -10.29247 Alpha occ. eigenvalues -- -10.25849 -10.24553 -10.23958 -10.23617 -10.23542 Alpha occ. eigenvalues -- -10.22754 -10.22308 -10.21723 -1.06733 -1.01150 Alpha occ. eigenvalues -- -0.93000 -0.88469 -0.84228 -0.78712 -0.76348 Alpha occ. eigenvalues -- -0.68150 -0.64091 -0.62010 -0.59318 -0.53560 Alpha occ. eigenvalues -- -0.51628 -0.50825 -0.50344 -0.49658 -0.46022 Alpha occ. eigenvalues -- -0.45487 -0.44185 -0.43039 -0.42314 -0.41478 Alpha occ. eigenvalues -- -0.40804 -0.39688 -0.38924 -0.37353 -0.36580 Alpha occ. eigenvalues -- -0.35772 -0.33697 -0.28375 -0.26791 -0.26106 Alpha occ. eigenvalues -- -0.24482 -0.23190 Alpha virt. eigenvalues -- -0.08932 -0.06480 -0.04981 -0.00769 0.02278 Alpha virt. eigenvalues -- 0.04785 0.07151 0.08325 0.09876 0.10318 Alpha virt. eigenvalues -- 0.11069 0.13180 0.14110 0.15671 0.17282 Alpha virt. eigenvalues -- 0.18343 0.20310 0.21466 0.21620 0.24069 Alpha virt. eigenvalues -- 0.24673 0.26662 0.26994 0.31233 0.35816 Alpha virt. eigenvalues -- 0.39753 0.42330 0.43684 0.44497 0.46658 Alpha virt. eigenvalues -- 0.49400 0.49793 0.51857 0.53583 0.54798 Alpha virt. eigenvalues -- 0.55628 0.56321 0.57289 0.58942 0.60702 Alpha virt. eigenvalues -- 0.61990 0.62675 0.64579 0.66372 0.67940 Alpha virt. eigenvalues -- 0.70123 0.70893 0.72035 0.73912 0.76825 Alpha virt. eigenvalues -- 0.77915 0.78301 0.78919 0.80159 0.80186 Alpha virt. eigenvalues -- 0.81243 0.82101 0.83434 0.84345 0.84791 Alpha virt. eigenvalues -- 0.85493 0.87130 0.87982 0.90299 0.91372 Alpha virt. eigenvalues -- 0.92467 0.94497 0.95819 0.97627 0.98636 Alpha virt. eigenvalues -- 0.99920 1.04249 1.05693 1.07282 1.08930 Alpha virt. eigenvalues -- 1.10775 1.12513 1.13961 1.18283 1.20164 Alpha virt. eigenvalues -- 1.21645 1.26135 1.29144 1.30847 1.34004 Alpha virt. eigenvalues -- 1.37926 1.41074 1.43623 1.46787 1.48395 Alpha virt. eigenvalues -- 1.49288 1.54671 1.55879 1.58038 1.61741 Alpha virt. eigenvalues -- 1.66562 1.68339 1.69709 1.73187 1.74121 Alpha virt. eigenvalues -- 1.75692 1.76764 1.79629 1.81073 1.82569 Alpha virt. eigenvalues -- 1.83213 1.84645 1.85682 1.87177 1.89092 Alpha virt. eigenvalues -- 1.90152 1.90300 1.92587 1.95955 1.97156 Alpha virt. eigenvalues -- 2.00046 2.01501 2.02784 2.03154 2.07894 Alpha virt. eigenvalues -- 2.08531 2.11429 2.15530 2.16820 2.21217 Alpha virt. eigenvalues -- 2.23726 2.26580 2.27815 2.29502 2.32937 Alpha virt. eigenvalues -- 2.33478 2.36622 2.37561 2.41367 2.43840 Alpha virt. eigenvalues -- 2.47494 2.49436 2.54314 2.55704 2.58074 Alpha virt. eigenvalues -- 2.59770 2.61315 2.64356 2.65216 2.65790 Alpha virt. eigenvalues -- 2.68681 2.69440 2.78121 2.86406 2.87170 Alpha virt. eigenvalues -- 2.95574 2.96281 2.99131 3.04455 3.12782 Alpha virt. eigenvalues -- 3.89174 3.97308 4.05720 4.13129 4.20886 Alpha virt. eigenvalues -- 4.30149 4.38007 4.38571 4.44621 4.50847 Alpha virt. eigenvalues -- 4.57015 4.71484 4.88552 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.010550 0.485903 -0.043379 0.505570 0.364070 -0.035696 2 C 0.485903 5.020129 -0.010807 -0.042636 -0.039918 0.003376 3 C -0.043379 -0.010807 5.004294 0.483910 0.003313 -0.037275 4 C 0.505570 -0.042636 0.483910 4.973191 -0.033695 0.363762 5 H 0.364070 -0.039918 0.003313 -0.033695 0.542720 -0.002893 6 H -0.035696 0.003376 -0.037275 0.363762 -0.002893 0.538124 7 C -0.011081 0.112553 -0.019891 -0.020604 0.000950 0.000073 8 H 0.000712 -0.002572 0.000988 0.000383 -0.000024 0.000003 9 C -0.023758 -0.024097 0.139849 -0.006836 0.000060 0.001052 10 H 0.000364 0.000860 -0.003243 0.000693 0.000002 -0.000025 11 H 0.004339 -0.000070 0.366903 -0.036178 -0.000078 -0.004308 12 H -0.038648 0.364035 -0.000045 0.004373 -0.004303 -0.000078 13 C -0.024436 -0.034425 0.369225 -0.044170 0.000086 0.003586 14 H 0.000470 0.001539 -0.032174 0.005076 0.000009 -0.000127 15 H 0.003416 0.002843 -0.057767 -0.010700 -0.000001 0.000102 16 C -0.045043 0.380740 -0.034717 -0.023655 0.003535 0.000061 17 H 0.005014 -0.031637 0.001651 0.000475 -0.000125 0.000009 18 H -0.009850 -0.057245 0.002325 0.003102 0.000044 -0.000001 19 C -0.004898 -0.006993 -0.000003 -0.000169 0.000444 -0.000012 20 C 0.000373 0.000402 -0.012093 -0.005110 0.000006 0.000109 21 O 0.000201 -0.000192 -0.000758 0.001038 -0.000019 -0.000044 22 O -0.001264 -0.002046 -0.000004 0.000064 -0.000107 0.000000 23 O 0.000106 0.000000 -0.001547 -0.002004 0.000000 -0.000113 7 8 9 10 11 12 1 C -0.011081 0.000712 -0.023758 0.000364 0.004339 -0.038648 2 C 0.112553 -0.002572 -0.024097 0.000860 -0.000070 0.364035 3 C -0.019891 0.000988 0.139849 -0.003243 0.366903 -0.000045 4 C -0.020604 0.000383 -0.006836 0.000693 -0.036178 0.004373 5 H 0.000950 -0.000024 0.000060 0.000002 -0.000078 -0.004303 6 H 0.000073 0.000003 0.001052 -0.000025 -0.004308 -0.000078 7 C 5.407667 0.355147 0.297030 -0.051027 0.001372 -0.008345 8 H 0.355147 0.536137 -0.035214 -0.011535 -0.000044 -0.000255 9 C 0.297030 -0.035214 5.491830 0.366830 -0.008351 0.001238 10 H -0.051027 -0.011535 0.366830 0.538912 -0.000173 -0.000032 11 H 0.001372 -0.000044 -0.008351 -0.000173 0.540461 0.000004 12 H -0.008345 -0.000255 0.001238 -0.000032 0.000004 0.559571 13 C -0.009490 -0.000472 -0.026980 -0.001926 -0.045700 0.005073 14 H 0.001633 -0.000201 -0.004850 0.001651 -0.002263 -0.000130 15 H 0.000139 0.000010 0.003919 0.000066 -0.002227 -0.000112 16 C -0.022029 -0.001622 -0.010957 -0.000354 0.005069 -0.046467 17 H -0.003407 0.001479 0.002207 -0.000151 -0.000120 -0.002009 18 H 0.003541 0.000077 0.000149 0.000005 -0.000124 -0.002382 19 C 0.298772 -0.036892 -0.060473 0.006514 -0.000018 -0.000059 20 C -0.046639 0.004946 0.287602 -0.026039 0.000027 -0.000015 21 O -0.052279 0.001304 -0.091338 0.001698 0.000052 0.000009 22 O -0.041483 -0.002006 0.003498 -0.000053 0.000000 0.001047 23 O 0.005869 -0.000073 -0.075053 -0.001212 0.003755 0.000000 13 14 15 16 17 18 1 C -0.024436 0.000470 0.003416 -0.045043 0.005014 -0.009850 2 C -0.034425 0.001539 0.002843 0.380740 -0.031637 -0.057245 3 C 0.369225 -0.032174 -0.057767 -0.034717 0.001651 0.002325 4 C -0.044170 0.005076 -0.010700 -0.023655 0.000475 0.003102 5 H 0.000086 0.000009 -0.000001 0.003535 -0.000125 0.000044 6 H 0.003586 -0.000127 0.000102 0.000061 0.000009 -0.000001 7 C -0.009490 0.001633 0.000139 -0.022029 -0.003407 0.003541 8 H -0.000472 -0.000201 0.000010 -0.001622 0.001479 0.000077 9 C -0.026980 -0.004850 0.003919 -0.010957 0.002207 0.000149 10 H -0.001926 0.001651 0.000066 -0.000354 -0.000151 0.000005 11 H -0.045700 -0.002263 -0.002227 0.005069 -0.000120 -0.000124 12 H 0.005073 -0.000130 -0.000112 -0.046467 -0.002009 -0.002382 13 C 5.066093 0.367144 0.368534 0.334384 -0.033771 -0.030232 14 H 0.367144 0.577661 -0.033423 -0.034507 -0.008656 0.004223 15 H 0.368534 -0.033423 0.604596 -0.032694 0.004447 -0.014184 16 C 0.334384 -0.034507 -0.032694 5.059621 0.362420 0.371758 17 H -0.033771 -0.008656 0.004447 0.362420 0.578410 -0.031501 18 H -0.030232 0.004223 -0.014184 0.371758 -0.031501 0.590093 19 C 0.000091 -0.000009 0.000008 0.000428 0.000150 0.000003 20 C 0.000651 0.000200 -0.000014 0.000069 -0.000008 0.000009 21 O -0.000008 0.000001 0.000000 -0.000001 0.000000 0.000000 22 O -0.000001 0.000000 0.000000 0.000063 0.000003 -0.000002 23 O 0.000305 0.000011 -0.000007 -0.000004 0.000000 0.000000 19 20 21 22 23 1 C -0.004898 0.000373 0.000201 -0.001264 0.000106 2 C -0.006993 0.000402 -0.000192 -0.002046 0.000000 3 C -0.000003 -0.012093 -0.000758 -0.000004 -0.001547 4 C -0.000169 -0.005110 0.001038 0.000064 -0.002004 5 H 0.000444 0.000006 -0.000019 -0.000107 0.000000 6 H -0.000012 0.000109 -0.000044 0.000000 -0.000113 7 C 0.298772 -0.046639 -0.052279 -0.041483 0.005869 8 H -0.036892 0.004946 0.001304 -0.002006 -0.000073 9 C -0.060473 0.287602 -0.091338 0.003498 -0.075053 10 H 0.006514 -0.026039 0.001698 -0.000053 -0.001212 11 H -0.000018 0.000027 0.000052 0.000000 0.003755 12 H -0.000059 -0.000015 0.000009 0.001047 0.000000 13 C 0.000091 0.000651 -0.000008 -0.000001 0.000305 14 H -0.000009 0.000200 0.000001 0.000000 0.000011 15 H 0.000008 -0.000014 0.000000 0.000000 -0.000007 16 C 0.000428 0.000069 -0.000001 0.000063 -0.000004 17 H 0.000150 -0.000008 0.000000 0.000003 0.000000 18 H 0.000003 0.000009 0.000000 -0.000002 0.000000 19 C 4.591257 0.000197 0.162154 0.508500 0.000885 20 C 0.000197 4.382086 0.265077 -0.000518 0.518041 21 O 0.162154 0.265077 8.303965 -0.017998 -0.064630 22 O 0.508500 -0.000518 -0.017998 7.942626 -0.000006 23 O 0.000885 0.518041 -0.064630 -0.000006 8.129406 Mulliken charges: 1 1 C -0.143034 2 C -0.119743 3 C -0.118755 4 C -0.115881 5 H 0.165922 6 H 0.170316 7 C -0.198472 8 H 0.189725 9 C -0.227361 10 H 0.178175 11 H 0.177671 12 H 0.167532 13 C -0.263563 14 H 0.156722 15 H 0.163047 16 C -0.266096 17 H 0.155119 18 H 0.170191 19 C 0.540123 20 C 0.630639 21 O -0.508232 22 O -0.390315 23 O -0.513730 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022888 2 C 0.047789 3 C 0.058916 4 C 0.054435 7 C -0.008747 9 C -0.049186 13 C 0.056206 16 C 0.059214 19 C 0.540123 20 C 0.630639 21 O -0.508232 22 O -0.390315 23 O -0.513730 APT charges: 1 1 C -0.603082 2 C -0.513570 3 C -0.506983 4 C -0.593130 5 H 0.641895 6 H 0.643438 7 C -0.587812 8 H 0.535062 9 C -0.598448 10 H 0.533360 11 H 0.582429 12 H 0.577631 13 C -0.985307 14 H 0.489980 15 H 0.508833 16 C -0.994307 17 H 0.490611 18 H 0.531093 19 C -0.417106 20 C -0.331913 21 O -0.292769 22 O 0.657585 23 O 0.232508 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.038813 2 C 0.064061 3 C 0.075446 4 C 0.050308 7 C -0.052750 9 C -0.065088 13 C 0.013506 16 C 0.027398 19 C -0.417106 20 C -0.331913 21 O -0.292769 22 O 0.657585 23 O 0.232508 Electronic spatial extent (au): = 2016.4638 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.7740 Y= 2.3616 Z= -1.5850 Tot= 8.2779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.9979 YY= -83.1460 ZZ= -66.7152 XY= 3.6677 XZ= -3.5897 YZ= -0.4824 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0449 YY= -5.1930 ZZ= 11.2378 XY= 3.6677 XZ= -3.5897 YZ= -0.4824 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.8023 YYY= 12.7854 ZZZ= -0.7328 XYY= -31.4352 XXY= 6.1114 XXZ= -8.3256 XZZ= 3.4599 YZZ= 0.2361 YYZ= 3.1668 XYZ= 0.0600 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1341.4970 YYYY= -969.2649 ZZZZ= -341.2624 XXXY= 9.7346 XXXZ= -8.8988 YYYX= 20.2323 YYYZ= -3.1348 ZZZX= -4.7719 ZZZY= -1.2373 XXYY= -401.0266 XXZZ= -277.5904 YYZZ= -198.8452 XXYZ= 0.6098 YYXZ= -5.6872 ZZXY= 1.6671 N-N= 7.921839107931D+02 E-N=-3.011088567657D+03 KE= 6.060083581036D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 206.451 0.143 280.186 -11.900 -4.153 181.221 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 -0.017421753 0.063149308 0.025746061 2 6 -0.041065335 -0.029206583 -0.047027516 3 6 -0.041585770 -0.003858868 -0.053861672 4 6 0.029930876 -0.059442431 0.027289878 5 1 0.016913896 0.015399056 -0.012281118 6 1 0.023052406 -0.001368127 -0.013200955 7 6 0.063027150 -0.130575822 -0.008799710 8 1 -0.016065743 -0.022638990 0.009890689 9 6 -0.030884556 0.133863869 0.007264461 10 1 -0.025815951 0.003306639 0.014043102 11 1 0.010618139 -0.018027155 -0.007141092 12 1 -0.003241885 0.019378977 -0.005479614 13 6 0.011199948 0.016668877 0.042369803 14 1 -0.015137257 -0.006569888 -0.002895985 15 1 0.020244052 -0.002508170 0.003236536 16 6 0.021418413 -0.003506467 0.038375525 17 1 -0.015309567 -0.004759194 -0.002483010 18 1 0.013284795 0.013360488 0.001719363 19 6 0.018175209 -0.069364360 -0.087965640 20 6 -0.040874231 0.026863273 -0.089112684 21 8 0.029873227 -0.000409916 0.079121495 22 8 -0.032671613 0.115176636 0.063014429 23 8 0.022335550 -0.054931152 0.018177654 ------------------------------------------------------------------- Cartesian Forces: Max 0.133863869 RMS 0.041974324 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.134965559 RMS 0.020141186 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 --- -0.04253 -0.02633 -0.00140 0.00139 0.00393 Eigenvalues --- 0.00562 0.01142 0.01264 0.01376 0.01557 Eigenvalues --- 0.01697 0.01849 0.02033 0.02482 0.02581 Eigenvalues --- 0.02772 0.03126 0.03183 0.03879 0.04111 Eigenvalues --- 0.04210 0.04253 0.04481 0.04578 0.05283 Eigenvalues --- 0.06530 0.06978 0.07093 0.07897 0.08087 Eigenvalues --- 0.08923 0.09247 0.09806 0.09950 0.10096 Eigenvalues --- 0.10146 0.11358 0.13674 0.14282 0.17096 Eigenvalues --- 0.18042 0.19886 0.23531 0.26947 0.27886 Eigenvalues --- 0.28201 0.28599 0.28811 0.28972 0.29108 Eigenvalues --- 0.29441 0.29502 0.29619 0.29672 0.29844 Eigenvalues --- 0.30589 0.31232 0.32130 0.34523 0.39562 Eigenvalues --- 0.53867 0.63453 0.66111 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D33 R22 1 0.56334 0.54537 0.16624 0.13972 0.13598 D46 D3 D20 D34 D6 1 -0.13535 -0.13528 0.13135 0.12529 -0.12371 RFO step: Lambda0=1.570520627D-02 Lambda=-1.37918311D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.298 Iteration 1 RMS(Cart)= 0.03113808 RMS(Int)= 0.00103966 Iteration 2 RMS(Cart)= 0.00114203 RMS(Int)= 0.00016048 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00016047 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74304 -0.02386 0.00000 -0.04101 -0.04121 2.70183 R2 2.87795 -0.06683 0.00000 -0.03831 -0.03862 2.83934 R3 2.11615 -0.02268 0.00000 -0.01463 -0.01463 2.10152 R4 4.15740 -0.01082 0.00000 0.13319 0.13321 4.29061 R5 2.11840 -0.01933 0.00000 -0.01336 -0.01336 2.10504 R6 2.74301 0.04255 0.00000 0.02218 0.02224 2.76525 R7 2.74303 -0.02327 0.00000 -0.03565 -0.03572 2.70730 R8 4.15740 -0.01785 0.00000 0.06669 0.06686 4.22426 R9 2.11842 -0.02056 0.00000 -0.01345 -0.01345 2.10496 R10 2.74299 0.04403 0.00000 0.02408 0.02403 2.76702 R11 2.11615 -0.02294 0.00000 -0.01488 -0.01488 2.10128 R12 2.11616 -0.01604 0.00000 -0.01487 -0.01487 2.10128 R13 2.44511 0.11409 0.00000 0.02906 0.02924 2.47435 R14 2.76388 -0.01652 0.00000 -0.00579 -0.00578 2.75810 R15 2.11614 -0.01778 0.00000 -0.01360 -0.01360 2.10254 R16 2.76393 0.01480 0.00000 0.00992 0.00982 2.77375 R17 2.11617 -0.01584 0.00000 -0.01091 -0.01091 2.10525 R18 2.11615 -0.00888 0.00000 -0.00792 -0.00792 2.10823 R19 2.87796 0.01330 0.00000 0.01144 0.01146 2.88942 R20 2.11616 -0.01530 0.00000 -0.01112 -0.01112 2.10504 R21 2.11615 -0.00919 0.00000 -0.00726 -0.00726 2.10890 R22 3.77576 -0.03705 0.00000 -0.20866 -0.20855 3.56721 R23 2.37803 -0.13497 0.00000 -0.05024 -0.05024 2.32779 R24 2.70231 -0.05255 0.00000 -0.02272 -0.02266 2.67965 R25 2.37803 -0.06143 0.00000 -0.02836 -0.02836 2.34967 A1 2.02222 0.01592 0.00000 0.01433 0.01418 2.03641 A2 2.14553 -0.00815 0.00000 -0.00557 -0.00553 2.14000 A3 2.09440 -0.00647 0.00000 -0.00650 -0.00646 2.08793 A4 1.68237 0.00180 0.00000 -0.00353 -0.00337 1.67900 A5 2.02231 0.00632 0.00000 0.00625 0.00594 2.02826 A6 2.05638 -0.00605 0.00000 0.01204 0.01192 2.06831 A7 1.91767 -0.01238 0.00000 -0.01139 -0.01124 1.90643 A8 1.68237 0.01011 0.00000 -0.01979 -0.01996 1.66241 A9 2.02234 -0.00038 0.00000 0.00380 0.00351 2.02585 A10 1.68237 0.00194 0.00000 -0.00021 -0.00001 1.68237 A11 2.02233 0.00663 0.00000 0.00374 0.00348 2.02582 A12 2.05634 -0.00744 0.00000 0.00760 0.00762 2.06395 A13 1.91768 -0.01478 0.00000 -0.01403 -0.01394 1.90375 A14 1.68243 0.01282 0.00000 -0.00577 -0.00607 1.67636 A15 2.02231 0.00033 0.00000 0.00152 0.00154 2.02384 A16 2.02243 0.01860 0.00000 0.01418 0.01414 2.03656 A17 2.09440 -0.00833 0.00000 -0.00506 -0.00512 2.08927 A18 2.14567 -0.00890 0.00000 -0.00541 -0.00547 2.14019 A19 1.91064 -0.00814 0.00000 -0.01507 -0.01491 1.89573 A20 1.91766 -0.01331 0.00000 -0.02374 -0.02381 1.89385 A21 1.69181 0.01825 0.00000 0.00121 0.00049 1.69230 A22 1.92449 0.02349 0.00000 0.03402 0.03392 1.95841 A23 1.97453 -0.00274 0.00000 0.02152 0.02176 1.99629 A24 2.02937 -0.02003 0.00000 -0.02588 -0.02615 2.00322 A25 1.91767 -0.01393 0.00000 -0.00143 -0.00144 1.91623 A26 1.91071 -0.00902 0.00000 -0.02085 -0.02087 1.88984 A27 1.69173 0.01990 0.00000 0.00487 0.00477 1.69650 A28 1.92417 0.02128 0.00000 0.02405 0.02411 1.94828 A29 2.02975 -0.01965 0.00000 -0.02800 -0.02797 2.00178 A30 1.97451 -0.00076 0.00000 0.01663 0.01674 1.99125 A31 2.00791 -0.00441 0.00000 -0.00358 -0.00343 2.00448 A32 1.68956 0.01807 0.00000 0.01426 0.01437 1.70393 A33 2.02224 -0.01161 0.00000 -0.00723 -0.00764 2.01460 A34 1.87565 -0.00538 0.00000 -0.00564 -0.00567 1.86998 A35 1.92434 0.01342 0.00000 0.01209 0.01217 1.93651 A36 1.92436 -0.01085 0.00000 -0.01133 -0.01113 1.91323 A37 2.02242 -0.00996 0.00000 -0.00614 -0.00643 2.01599 A38 2.00776 -0.00419 0.00000 -0.00310 -0.00296 2.00480 A39 1.68955 0.01548 0.00000 0.01333 0.01337 1.70291 A40 1.92436 0.01258 0.00000 0.01213 0.01215 1.93651 A41 1.92433 -0.00983 0.00000 -0.01146 -0.01125 1.91308 A42 1.87561 -0.00498 0.00000 -0.00655 -0.00656 1.86905 A43 1.68497 0.00808 0.00000 0.03538 0.03537 1.72034 A44 2.44300 0.00059 0.00000 -0.01090 -0.01105 2.43195 A45 2.09460 -0.00450 0.00000 -0.01458 -0.01479 2.07980 A46 1.97337 -0.00655 0.00000 -0.02004 -0.02021 1.95316 A47 2.19492 -0.00293 0.00000 0.01325 0.01328 2.20820 A48 2.09440 0.01152 0.00000 0.01083 0.01075 2.10515 A49 1.68784 0.03850 0.00000 0.04175 0.04207 1.72991 D1 -1.12186 -0.00746 0.00000 -0.01019 -0.01007 -1.13192 D2 3.14103 0.00367 0.00000 0.00295 0.00295 -3.13920 D3 0.63583 0.00388 0.00000 -0.03236 -0.03251 0.60332 D4 2.23913 -0.01355 0.00000 -0.02116 -0.02102 2.21811 D5 0.21883 -0.00243 0.00000 -0.00801 -0.00800 0.21083 D6 -2.28637 -0.00221 0.00000 -0.04332 -0.04346 -2.32983 D7 0.00103 0.00028 0.00000 0.01159 0.01161 0.01264 D8 -2.92973 -0.00560 0.00000 -0.00649 -0.00648 -2.93621 D9 2.93010 0.00584 0.00000 0.02224 0.02224 2.95233 D10 -0.00067 -0.00004 0.00000 0.00415 0.00416 0.00349 D11 -3.12947 -0.00095 0.00000 -0.01019 -0.01001 -3.13948 D12 1.03788 -0.01640 0.00000 -0.02766 -0.02758 1.01030 D13 -1.07758 0.00184 0.00000 0.00937 0.00947 -1.06811 D14 -1.02655 0.00274 0.00000 -0.00883 -0.00879 -1.03534 D15 3.14080 -0.01271 0.00000 -0.02630 -0.02636 3.11445 D16 1.02534 0.00553 0.00000 0.01073 0.01069 1.03603 D17 1.07640 0.00298 0.00000 -0.01808 -0.01793 1.05847 D18 -1.03943 -0.01248 0.00000 -0.03556 -0.03550 -1.07493 D19 3.12829 0.00576 0.00000 0.00147 0.00155 3.12984 D20 -0.63686 0.00619 0.00000 0.03285 0.03276 -0.60410 D21 -2.91695 0.00175 0.00000 0.02401 0.02407 -2.89288 D22 1.39556 0.00023 0.00000 0.02513 0.02515 1.42071 D23 1.12083 0.01261 0.00000 0.02032 0.02005 1.14088 D24 -1.15926 0.00817 0.00000 0.01148 0.01136 -1.14791 D25 -3.12994 0.00665 0.00000 0.01260 0.01244 -3.11750 D26 3.14113 0.00401 0.00000 -0.00333 -0.00352 3.13762 D27 0.86105 -0.00043 0.00000 -0.01218 -0.01221 0.84884 D28 -1.10963 -0.00195 0.00000 -0.01106 -0.01113 -1.12076 D29 1.12074 0.00976 0.00000 0.01117 0.01108 1.13182 D30 -2.23851 0.01605 0.00000 0.02999 0.02988 -2.20863 D31 3.14106 -0.00398 0.00000 -0.00400 -0.00396 3.13710 D32 -0.21819 0.00231 0.00000 0.01482 0.01484 -0.20335 D33 -0.63701 -0.00449 0.00000 0.01630 0.01646 -0.62056 D34 2.28692 0.00180 0.00000 0.03512 0.03526 2.32218 D35 -1.03943 0.01464 0.00000 -0.00625 -0.00641 -1.04585 D36 3.12827 0.00287 0.00000 -0.02182 -0.02199 3.10628 D37 1.07641 -0.00258 0.00000 -0.03579 -0.03593 1.04048 D38 3.14080 0.01136 0.00000 -0.00552 -0.00558 3.13522 D39 1.02531 -0.00041 0.00000 -0.02109 -0.02116 1.00416 D40 -1.02654 -0.00586 0.00000 -0.03506 -0.03510 -1.06164 D41 1.03785 0.00984 0.00000 0.00039 0.00023 1.03808 D42 -1.07764 -0.00194 0.00000 -0.01517 -0.01535 -1.09298 D43 -3.12949 -0.00739 0.00000 -0.02915 -0.02929 3.12441 D44 2.91600 -0.00177 0.00000 -0.02368 -0.02367 2.89234 D45 -1.39640 0.00067 0.00000 -0.02339 -0.02332 -1.41972 D46 0.63599 -0.00555 0.00000 -0.03082 -0.03066 0.60532 D47 1.15828 -0.00957 0.00000 -0.02184 -0.02185 1.13643 D48 3.12907 -0.00713 0.00000 -0.02155 -0.02151 3.10756 D49 -1.12173 -0.01334 0.00000 -0.02898 -0.02885 -1.15059 D50 -0.86206 -0.00002 0.00000 -0.00258 -0.00258 -0.86464 D51 1.10872 0.00241 0.00000 -0.00229 -0.00223 1.10649 D52 3.14110 -0.00380 0.00000 -0.00972 -0.00957 3.13153 D53 0.00106 0.00173 0.00000 0.02083 0.02047 0.02153 D54 2.10845 -0.00484 0.00000 0.00937 0.00896 2.11741 D55 -1.89727 -0.00323 0.00000 0.03108 0.03058 -1.86669 D56 -2.10644 0.00539 0.00000 0.03309 0.03320 -2.07324 D57 0.00095 -0.00118 0.00000 0.02163 0.02169 0.02264 D58 2.27842 0.00043 0.00000 0.04335 0.04331 2.32173 D59 1.89929 0.00484 0.00000 -0.00718 -0.00719 1.89209 D60 -2.27651 -0.00173 0.00000 -0.01864 -0.01870 -2.29521 D61 0.00096 -0.00012 0.00000 0.00308 0.00292 0.00388 D62 2.12533 -0.01481 0.00000 -0.04560 -0.04554 2.07980 D63 -1.42065 -0.00191 0.00000 -0.01280 -0.01266 -1.43332 D64 -2.15680 -0.01536 0.00000 -0.05500 -0.05505 -2.21185 D65 0.58040 -0.00246 0.00000 -0.02219 -0.02217 0.55823 D66 0.09677 -0.00268 0.00000 -0.00858 -0.00869 0.08808 D67 2.83397 0.01022 0.00000 0.02423 0.02419 2.85815 D68 -2.17671 0.01512 0.00000 0.02547 0.02512 -2.15159 D69 1.18275 0.00308 0.00000 0.00348 0.00329 1.18604 D70 -0.14805 0.00341 0.00000 0.01615 0.01590 -0.13215 D71 -3.07177 -0.00863 0.00000 -0.00585 -0.00593 -3.07770 D72 2.10539 0.01516 0.00000 0.04113 0.04081 2.14620 D73 -0.81834 0.00311 0.00000 0.01913 0.01898 -0.79935 D74 0.00087 -0.00104 0.00000 0.00130 0.00126 0.00214 D75 2.31995 -0.00404 0.00000 0.00310 0.00297 2.32292 D76 -1.89498 -0.00848 0.00000 -0.00456 -0.00465 -1.89963 D77 -2.31823 0.00303 0.00000 0.00131 0.00140 -2.31683 D78 0.00085 0.00002 0.00000 0.00310 0.00310 0.00395 D79 2.06910 -0.00442 0.00000 -0.00456 -0.00452 2.06458 D80 1.89665 0.00808 0.00000 0.00780 0.00784 1.90449 D81 -2.06745 0.00507 0.00000 0.00959 0.00954 -2.05791 D82 0.00080 0.00063 0.00000 0.00193 0.00192 0.00272 D83 -0.15949 -0.00185 0.00000 0.01015 0.01048 -0.14901 D84 -3.00453 -0.01208 0.00000 -0.01188 -0.01178 -3.01631 D85 0.17279 0.00032 0.00000 -0.01206 -0.01232 0.16048 D86 3.11044 0.00976 0.00000 0.00916 0.00872 3.11916 Item Value Threshold Converged? Maximum Force 0.134966 0.000450 NO RMS Force 0.020141 0.000300 NO Maximum Displacement 0.130622 0.001800 NO RMS Displacement 0.031502 0.001200 NO Predicted change in Energy=-3.969140D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.568499 -0.259276 0.005333 2 6 0 6.955467 -0.451523 0.294364 3 6 0 6.032459 2.179129 0.292385 4 6 0 5.067994 1.157407 0.012459 5 1 0 4.840526 -1.099423 -0.025079 6 1 0 3.974040 1.355446 -0.009338 7 6 0 7.740593 0.627296 -1.542717 8 1 0 8.851980 0.597144 -1.524185 9 6 0 7.278527 1.852399 -1.534496 10 1 0 8.101541 2.601106 -1.534063 11 1 0 5.651323 3.225791 0.290695 12 1 0 7.318696 -1.504534 0.284681 13 6 0 7.093590 1.885013 1.257535 14 1 0 7.944220 2.604393 1.251764 15 1 0 6.506434 2.077532 2.186411 16 6 0 7.598136 0.441644 1.258988 17 1 0 8.711595 0.408866 1.258086 18 1 0 7.255639 -0.073942 2.187577 19 6 0 7.130631 -0.249809 -2.537124 20 6 0 6.227483 2.117997 -2.524049 21 8 0 6.046342 1.025474 -3.409673 22 8 0 7.344904 -1.331619 -3.085881 23 8 0 5.683011 3.212881 -2.749450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429748 0.000000 3 C 2.498695 2.787880 0.000000 4 C 1.502513 2.496133 1.432643 0.000000 5 H 1.112078 2.234904 3.502912 2.268575 0.000000 6 H 2.269326 3.499468 2.237538 1.111949 2.603349 7 C 2.810777 2.270494 2.948475 3.137256 3.700700 8 H 3.722114 2.829061 3.708409 4.122344 4.606238 9 C 3.123210 2.959249 2.235381 2.786134 4.115270 10 H 4.119202 3.738338 2.791966 3.698432 5.158019 11 H 3.497711 3.901724 1.113899 2.167003 4.411869 12 H 2.166078 1.113940 3.901774 3.496526 2.530098 13 C 2.914084 2.531043 1.464246 2.486496 3.953259 14 H 3.924059 3.351548 2.180845 3.449974 4.998150 15 H 3.331290 3.190234 1.955072 2.764381 4.214140 16 C 2.486437 1.463308 2.530715 2.909943 3.410005 17 H 3.448893 2.180142 3.353234 3.922720 4.348175 18 H 2.764594 1.953696 3.188142 3.321618 3.432234 19 C 2.984030 2.844063 3.887395 3.568627 3.503826 20 C 3.533194 3.882762 2.823840 2.949749 4.303521 21 O 3.679834 4.089977 3.877673 3.561679 4.174285 22 O 3.723055 3.514582 5.045844 4.580314 3.961608 23 O 4.433713 4.930700 3.231643 3.497336 5.169908 6 7 8 9 10 6 H 0.000000 7 C 4.131389 0.000000 8 H 5.163728 1.111951 0.000000 9 C 3.673241 1.309370 2.012841 0.000000 10 H 4.573042 2.006560 2.139888 1.112615 0.000000 11 H 2.530116 3.805079 4.521922 2.804518 3.118259 12 H 4.410517 2.839381 3.168597 3.818380 4.558175 13 C 3.408371 3.137177 3.533908 2.798339 3.053157 14 H 4.348858 3.429213 3.543863 2.961737 2.790267 15 H 3.428663 4.187210 4.632672 3.806830 4.081717 16 C 3.946867 2.811461 3.056526 3.145780 3.566206 17 H 4.994678 2.972383 2.792165 3.454850 3.601969 18 H 4.199818 3.826489 4.095832 4.191079 4.660690 19 C 4.350932 1.459525 2.169429 2.333756 3.174352 20 C 3.461685 2.339807 3.193854 1.467804 2.173835 21 O 3.995697 2.552362 3.407365 2.391312 3.197557 22 O 5.296051 2.524931 2.903499 3.542481 4.294993 23 O 3.725434 3.517825 4.287857 2.423364 2.775017 11 12 13 14 15 11 H 0.000000 12 H 5.015591 0.000000 13 C 2.193764 3.533575 0.000000 14 H 2.562648 4.267296 1.114052 0.000000 15 H 2.375596 4.136126 1.115628 1.793983 0.000000 16 C 3.532584 2.194304 1.529014 2.190276 2.174409 17 H 4.270384 2.559060 2.190195 2.325778 2.917014 18 H 4.130404 2.381509 2.174568 2.919481 2.278190 19 C 4.718549 3.093912 4.354110 4.812906 5.302633 20 C 3.079277 4.711947 3.886489 4.176185 4.718885 21 O 4.323211 4.654898 4.859873 5.274838 5.712675 22 O 5.919414 3.375096 5.410651 5.887829 6.334224 23 O 3.040337 5.842553 4.450718 4.636058 5.131253 16 17 18 19 20 16 C 0.000000 17 H 1.113942 0.000000 18 H 1.115980 1.793562 0.000000 19 C 3.886790 4.163763 4.729626 0.000000 20 C 4.358923 4.836991 5.297275 2.534235 0.000000 21 O 4.954323 5.410338 5.830980 1.887689 1.418009 22 O 4.699625 4.875160 5.422092 1.231812 3.669350 23 O 5.235937 5.752840 6.136009 3.759109 1.243393 21 22 23 21 O 0.000000 22 O 2.710533 0.000000 23 O 2.313580 4.850521 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 -1.006249 0.742175 1.459892 2 6 0 -1.367397 1.408155 0.247365 3 6 0 -1.323521 -1.378494 0.177091 4 6 0 -0.990620 -0.759867 1.425668 5 1 0 -0.935426 1.270650 2.435809 6 1 0 -0.911774 -1.331903 2.375925 7 6 0 0.423063 0.707117 -0.960088 8 1 0 0.346131 1.128381 -1.986272 9 6 0 0.436062 -0.602187 -0.962271 10 1 0 0.390405 -1.011027 -1.996040 11 1 0 -1.304430 -2.492128 0.162063 12 1 0 -1.374171 2.521572 0.280794 13 6 0 -2.342438 -0.743588 -0.661192 14 1 0 -2.383278 -1.115129 -1.710669 15 1 0 -3.239605 -1.146557 -0.134569 16 6 0 -2.366779 0.784700 -0.620858 17 1 0 -2.424405 1.209468 -1.649019 18 1 0 -3.274739 1.130497 -0.071819 19 6 0 1.450424 1.327613 -0.129590 20 6 0 1.478889 -1.206457 -0.124526 21 8 0 2.375594 -0.234510 0.387322 22 8 0 1.989888 2.424014 0.026116 23 8 0 1.729854 -2.419355 -0.015332 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1313409 0.8331419 0.6084606 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 794.0165975453 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= 8.89D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.004111 0.001399 0.003741 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. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.564745840 A.U. after 15 cycles NFock= 15 Conv=0.61D-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 -0.016321423 0.053787652 0.024243600 2 6 -0.033110386 -0.024240092 -0.037262962 3 6 -0.033643968 -0.002562462 -0.042695267 4 6 0.023861887 -0.051593226 0.024717868 5 1 0.014315498 0.011586730 -0.012176656 6 1 0.018485786 -0.000286161 -0.013128344 7 6 0.051144713 -0.097919424 -0.008158420 8 1 -0.013571366 -0.019794211 0.009995660 9 6 -0.022145348 0.103066233 0.003636419 10 1 -0.022159166 0.003166451 0.013977356 11 1 0.009330248 -0.013981975 -0.006084617 12 1 -0.001481811 0.015755249 -0.004459290 13 6 0.007748067 0.013271424 0.033652160 14 1 -0.011865021 -0.005473496 -0.002945073 15 1 0.017374719 -0.001489050 0.002649261 16 6 0.016164691 -0.003713225 0.030512193 17 1 -0.012256425 -0.003297352 -0.002650525 18 1 0.012094991 0.010767879 0.001505994 19 6 0.006969418 -0.039033676 -0.075474311 20 6 -0.032290259 0.015216503 -0.073198083 21 8 0.027735891 -0.006721091 0.070196607 22 8 -0.024560383 0.082947800 0.047843328 23 8 0.018179647 -0.039460480 0.015303101 ------------------------------------------------------------------- Cartesian Forces: Max 0.103066233 RMS 0.032973173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098432492 RMS 0.015828229 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 --- -0.04250 -0.02655 -0.00162 0.00139 0.00394 Eigenvalues --- 0.00563 0.01143 0.01264 0.01375 0.01556 Eigenvalues --- 0.01695 0.01850 0.02032 0.02481 0.02581 Eigenvalues --- 0.02767 0.03126 0.03184 0.03881 0.04108 Eigenvalues --- 0.04205 0.04252 0.04480 0.04578 0.05282 Eigenvalues --- 0.06527 0.06987 0.07092 0.07897 0.08086 Eigenvalues --- 0.08922 0.09246 0.09809 0.09979 0.10121 Eigenvalues --- 0.10167 0.11353 0.13663 0.14278 0.17115 Eigenvalues --- 0.18036 0.19879 0.23527 0.26954 0.27886 Eigenvalues --- 0.28196 0.28599 0.28811 0.28972 0.29108 Eigenvalues --- 0.29440 0.29503 0.29617 0.29671 0.29844 Eigenvalues --- 0.30588 0.31302 0.32124 0.34522 0.39552 Eigenvalues --- 0.54475 0.63501 0.66042 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D33 D3 1 0.56483 0.54530 0.16746 0.14096 -0.13678 D46 R22 D20 D34 D6 1 -0.13497 0.13440 0.13145 0.12645 -0.12511 RFO step: Lambda0=1.148753996D-02 Lambda=-1.06235855D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.295 Iteration 1 RMS(Cart)= 0.02975133 RMS(Int)= 0.00233777 Iteration 2 RMS(Cart)= 0.00236951 RMS(Int)= 0.00016469 Iteration 3 RMS(Cart)= 0.00000427 RMS(Int)= 0.00016464 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70183 -0.01803 0.00000 -0.03310 -0.03328 2.66855 R2 2.83934 -0.05608 0.00000 -0.03545 -0.03573 2.80361 R3 2.10152 -0.01779 0.00000 -0.01191 -0.01191 2.08961 R4 4.29061 -0.00779 0.00000 0.12113 0.12113 4.41174 R5 2.10504 -0.01534 0.00000 -0.01135 -0.01135 2.09369 R6 2.76525 0.03361 0.00000 0.01925 0.01931 2.78456 R7 2.70730 -0.01780 0.00000 -0.02867 -0.02876 2.67855 R8 4.22426 -0.01416 0.00000 0.05655 0.05671 4.28097 R9 2.10496 -0.01632 0.00000 -0.01121 -0.01121 2.09376 R10 2.76702 0.03478 0.00000 0.02056 0.02053 2.78756 R11 2.10128 -0.01798 0.00000 -0.01210 -0.01210 2.08918 R12 2.10128 -0.01286 0.00000 -0.01289 -0.01289 2.08839 R13 2.47435 0.08692 0.00000 0.02301 0.02319 2.49754 R14 2.75810 -0.01170 0.00000 -0.00133 -0.00130 2.75680 R15 2.10254 -0.01426 0.00000 -0.01170 -0.01170 2.09084 R16 2.77375 0.01248 0.00000 0.00755 0.00745 2.78120 R17 2.10525 -0.01258 0.00000 -0.00899 -0.00899 2.09627 R18 2.10823 -0.00719 0.00000 -0.00695 -0.00695 2.10128 R19 2.88942 0.01091 0.00000 0.01126 0.01129 2.90071 R20 2.10504 -0.01215 0.00000 -0.00927 -0.00927 2.09578 R21 2.10890 -0.00743 0.00000 -0.00627 -0.00627 2.10263 R22 3.56721 -0.03997 0.00000 -0.22794 -0.22787 3.33934 R23 2.32779 -0.09843 0.00000 -0.02791 -0.02791 2.29987 R24 2.67965 -0.04180 0.00000 -0.01297 -0.01292 2.66673 R25 2.34967 -0.04548 0.00000 -0.02277 -0.02277 2.32691 A1 2.03641 0.01278 0.00000 0.01256 0.01245 2.04885 A2 2.14000 -0.00681 0.00000 -0.00571 -0.00571 2.13429 A3 2.08793 -0.00471 0.00000 -0.00400 -0.00400 2.08393 A4 1.67900 0.00186 0.00000 -0.00262 -0.00248 1.67652 A5 2.02826 0.00493 0.00000 0.00571 0.00542 2.03368 A6 2.06831 -0.00423 0.00000 0.01084 0.01073 2.07904 A7 1.90643 -0.01015 0.00000 -0.01146 -0.01131 1.89512 A8 1.66241 0.00696 0.00000 -0.02013 -0.02029 1.64212 A9 2.02585 -0.00023 0.00000 0.00392 0.00364 2.02948 A10 1.68237 0.00182 0.00000 0.00079 0.00099 1.68336 A11 2.02582 0.00510 0.00000 0.00286 0.00262 2.02843 A12 2.06395 -0.00526 0.00000 0.00726 0.00728 2.07123 A13 1.90375 -0.01212 0.00000 -0.01418 -0.01410 1.88965 A14 1.67636 0.00928 0.00000 -0.00673 -0.00700 1.66936 A15 2.02384 0.00042 0.00000 0.00232 0.00231 2.02615 A16 2.03656 0.01491 0.00000 0.01206 0.01200 2.04856 A17 2.08927 -0.00623 0.00000 -0.00262 -0.00272 2.08655 A18 2.14019 -0.00743 0.00000 -0.00544 -0.00554 2.13465 A19 1.89573 -0.00767 0.00000 -0.01800 -0.01778 1.87795 A20 1.89385 -0.01044 0.00000 -0.02167 -0.02171 1.87214 A21 1.69230 0.01422 0.00000 0.00033 -0.00041 1.69189 A22 1.95841 0.01991 0.00000 0.03404 0.03385 1.99226 A23 1.99629 -0.00129 0.00000 0.02240 0.02263 2.01891 A24 2.00322 -0.01698 0.00000 -0.02667 -0.02689 1.97634 A25 1.91623 -0.01072 0.00000 0.00027 0.00018 1.91641 A26 1.88984 -0.00860 0.00000 -0.02421 -0.02423 1.86561 A27 1.69650 0.01572 0.00000 0.00545 0.00546 1.70195 A28 1.94828 0.01798 0.00000 0.02504 0.02515 1.97343 A29 2.00178 -0.01689 0.00000 -0.02975 -0.02970 1.97208 A30 1.99125 0.00068 0.00000 0.01844 0.01849 2.00975 A31 2.00448 -0.00387 0.00000 -0.00444 -0.00432 2.00016 A32 1.70393 0.01539 0.00000 0.01484 0.01495 1.71887 A33 2.01460 -0.00970 0.00000 -0.00680 -0.00712 2.00748 A34 1.86998 -0.00448 0.00000 -0.00517 -0.00519 1.86479 A35 1.93651 0.01082 0.00000 0.01023 0.01028 1.94678 A36 1.91323 -0.00851 0.00000 -0.00934 -0.00917 1.90406 A37 2.01599 -0.00854 0.00000 -0.00598 -0.00621 2.00979 A38 2.00480 -0.00366 0.00000 -0.00401 -0.00388 2.00092 A39 1.70291 0.01338 0.00000 0.01444 0.01447 1.71739 A40 1.93651 0.01028 0.00000 0.01045 0.01044 1.94695 A41 1.91308 -0.00772 0.00000 -0.00968 -0.00949 1.90359 A42 1.86905 -0.00420 0.00000 -0.00624 -0.00625 1.86280 A43 1.72034 0.00768 0.00000 0.03886 0.03883 1.75918 A44 2.43195 0.00034 0.00000 -0.01800 -0.01821 2.41374 A45 2.07980 -0.00437 0.00000 -0.01105 -0.01121 2.06860 A46 1.95316 -0.00567 0.00000 -0.02080 -0.02100 1.93217 A47 2.20820 -0.00235 0.00000 0.01618 0.01621 2.22441 A48 2.10515 0.00976 0.00000 0.00870 0.00860 2.11374 A49 1.72991 0.03241 0.00000 0.04196 0.04219 1.77210 D1 -1.13192 -0.00535 0.00000 -0.00771 -0.00759 -1.13952 D2 -3.13920 0.00368 0.00000 0.00523 0.00523 -3.13398 D3 0.60332 0.00290 0.00000 -0.03030 -0.03043 0.57289 D4 2.21811 -0.01181 0.00000 -0.02292 -0.02279 2.19532 D5 0.21083 -0.00278 0.00000 -0.00998 -0.00997 0.20086 D6 -2.32983 -0.00355 0.00000 -0.04550 -0.04562 -2.37545 D7 0.01264 0.00028 0.00000 0.01105 0.01106 0.02369 D8 -2.93621 -0.00591 0.00000 -0.01053 -0.01054 -2.94675 D9 2.95233 0.00618 0.00000 0.02549 0.02551 2.97784 D10 0.00349 -0.00001 0.00000 0.00391 0.00391 0.00740 D11 -3.13948 -0.00027 0.00000 -0.00922 -0.00905 3.13466 D12 1.01030 -0.01349 0.00000 -0.02653 -0.02643 0.98387 D13 -1.06811 0.00223 0.00000 0.00983 0.00993 -1.05818 D14 -1.03534 0.00271 0.00000 -0.00792 -0.00789 -1.04323 D15 3.11445 -0.01051 0.00000 -0.02522 -0.02528 3.08917 D16 1.03603 0.00521 0.00000 0.01113 0.01109 1.04712 D17 1.05847 0.00250 0.00000 -0.01628 -0.01613 1.04233 D18 -1.07493 -0.01072 0.00000 -0.03359 -0.03352 -1.10845 D19 3.12984 0.00501 0.00000 0.00277 0.00285 3.13269 D20 -0.60410 0.00500 0.00000 0.02984 0.02977 -0.57433 D21 -2.89288 0.00205 0.00000 0.02435 0.02440 -2.86849 D22 1.42071 0.00067 0.00000 0.02483 0.02486 1.44556 D23 1.14088 0.01030 0.00000 0.01744 0.01719 1.15807 D24 -1.14791 0.00735 0.00000 0.01194 0.01182 -1.13609 D25 -3.11750 0.00597 0.00000 0.01243 0.01228 -3.10523 D26 3.13762 0.00248 0.00000 -0.00623 -0.00640 3.13122 D27 0.84884 -0.00046 0.00000 -0.01173 -0.01177 0.83707 D28 -1.12076 -0.00185 0.00000 -0.01124 -0.01131 -1.13207 D29 1.13182 0.00731 0.00000 0.00915 0.00907 1.14089 D30 -2.20863 0.01394 0.00000 0.03183 0.03172 -2.17692 D31 3.13710 -0.00397 0.00000 -0.00593 -0.00589 3.13122 D32 -0.20335 0.00266 0.00000 0.01675 0.01676 -0.18659 D33 -0.62056 -0.00332 0.00000 0.01493 0.01506 -0.60550 D34 2.32218 0.00331 0.00000 0.03761 0.03770 2.35988 D35 -1.04585 0.01185 0.00000 -0.00761 -0.00777 -1.05361 D36 3.10628 0.00180 0.00000 -0.02322 -0.02340 3.08288 D37 1.04048 -0.00315 0.00000 -0.03815 -0.03826 1.00222 D38 3.13522 0.00938 0.00000 -0.00642 -0.00648 3.12874 D39 1.00416 -0.00067 0.00000 -0.02204 -0.02211 0.98205 D40 -1.06164 -0.00562 0.00000 -0.03696 -0.03697 -1.09861 D41 1.03808 0.00855 0.00000 -0.00130 -0.00146 1.03662 D42 -1.09298 -0.00150 0.00000 -0.01691 -0.01709 -1.11007 D43 3.12441 -0.00645 0.00000 -0.03184 -0.03195 3.09246 D44 2.89234 -0.00213 0.00000 -0.02360 -0.02358 2.86876 D45 -1.41972 0.00000 0.00000 -0.02277 -0.02271 -1.44243 D46 0.60532 -0.00451 0.00000 -0.02747 -0.02734 0.57799 D47 1.13643 -0.00839 0.00000 -0.02221 -0.02223 1.11420 D48 3.10756 -0.00626 0.00000 -0.02138 -0.02136 3.08620 D49 -1.15059 -0.01078 0.00000 -0.02608 -0.02599 -1.17657 D50 -0.86464 0.00014 0.00000 -0.00258 -0.00256 -0.86720 D51 1.10649 0.00226 0.00000 -0.00175 -0.00169 1.10480 D52 3.13153 -0.00225 0.00000 -0.00645 -0.00632 3.12521 D53 0.02153 0.00138 0.00000 0.01980 0.01947 0.04100 D54 2.11741 -0.00495 0.00000 0.00576 0.00536 2.12276 D55 -1.86669 -0.00242 0.00000 0.02874 0.02824 -1.83845 D56 -2.07324 0.00550 0.00000 0.03546 0.03557 -2.03767 D57 0.02264 -0.00083 0.00000 0.02142 0.02145 0.04409 D58 2.32173 0.00170 0.00000 0.04440 0.04434 2.36607 D59 1.89209 0.00405 0.00000 -0.00567 -0.00576 1.88634 D60 -2.29521 -0.00228 0.00000 -0.01971 -0.01987 -2.31508 D61 0.00388 0.00025 0.00000 0.00327 0.00301 0.00689 D62 2.07980 -0.01286 0.00000 -0.04421 -0.04415 2.03565 D63 -1.43332 -0.00042 0.00000 -0.00706 -0.00697 -1.44028 D64 -2.21185 -0.01427 0.00000 -0.05716 -0.05725 -2.26910 D65 0.55823 -0.00183 0.00000 -0.02001 -0.02007 0.53816 D66 0.08808 -0.00302 0.00000 -0.01033 -0.01046 0.07762 D67 2.85815 0.00942 0.00000 0.02682 0.02672 2.88487 D68 -2.15159 0.01325 0.00000 0.02548 0.02507 -2.12652 D69 1.18604 0.00205 0.00000 0.00139 0.00118 1.18722 D70 -0.13215 0.00370 0.00000 0.01815 0.01778 -0.11437 D71 -3.07770 -0.00749 0.00000 -0.00594 -0.00611 -3.08382 D72 2.14620 0.01432 0.00000 0.04407 0.04369 2.18989 D73 -0.79935 0.00313 0.00000 0.01999 0.01980 -0.77956 D74 0.00214 -0.00085 0.00000 0.00120 0.00116 0.00329 D75 2.32292 -0.00414 0.00000 0.00006 -0.00006 2.32286 D76 -1.89963 -0.00788 0.00000 -0.00731 -0.00739 -1.90703 D77 -2.31683 0.00331 0.00000 0.00400 0.00408 -2.31276 D78 0.00395 0.00003 0.00000 0.00286 0.00286 0.00681 D79 2.06458 -0.00372 0.00000 -0.00451 -0.00447 2.06011 D80 1.90449 0.00755 0.00000 0.00997 0.01000 1.91449 D81 -2.05791 0.00426 0.00000 0.00883 0.00878 -2.04913 D82 0.00272 0.00052 0.00000 0.00146 0.00145 0.00417 D83 -0.14901 0.00008 0.00000 0.01377 0.01417 -0.13484 D84 -3.01631 -0.00970 0.00000 -0.00889 -0.00905 -3.02535 D85 0.16048 -0.00110 0.00000 -0.01533 -0.01566 0.14482 D86 3.11916 0.00793 0.00000 0.00837 0.00775 3.12691 Item Value Threshold Converged? Maximum Force 0.098432 0.000450 NO RMS Force 0.015828 0.000300 NO Maximum Displacement 0.139030 0.001800 NO RMS Displacement 0.031070 0.001200 NO Predicted change in Energy=-3.203592D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.559924 -0.239901 0.010012 2 6 0 6.921946 -0.460416 0.310675 3 6 0 6.024737 2.176274 0.310106 4 6 0 5.076126 1.162530 0.024519 5 1 0 4.827695 -1.066104 -0.053005 6 1 0 3.990255 1.365213 -0.020657 7 6 0 7.769815 0.643125 -1.563792 8 1 0 8.872452 0.589071 -1.513016 9 6 0 7.287424 1.873462 -1.546214 10 1 0 8.076878 2.648450 -1.527972 11 1 0 5.645099 3.217164 0.305940 12 1 0 7.269506 -1.512189 0.288411 13 6 0 7.105734 1.883848 1.270257 14 1 0 7.952362 2.600162 1.244700 15 1 0 6.546601 2.079287 2.211324 16 6 0 7.597520 0.429772 1.271113 17 1 0 8.705019 0.374261 1.253041 18 1 0 7.267311 -0.065076 2.211383 19 6 0 7.140892 -0.207352 -2.568455 20 6 0 6.223232 2.087938 -2.539964 21 8 0 6.083253 0.957480 -3.372955 22 8 0 7.346870 -1.276919 -3.111400 23 8 0 5.632981 3.139309 -2.789830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412137 0.000000 3 C 2.478711 2.785160 0.000000 4 C 1.483605 2.474448 1.417427 0.000000 5 H 1.105776 2.210206 3.475309 2.243777 0.000000 6 H 2.245260 3.469512 2.215026 1.105548 2.571702 7 C 2.853106 2.334590 2.984516 3.169933 3.722904 8 H 3.738938 2.869102 3.735300 4.135815 4.607743 9 C 3.142038 3.004763 2.265391 2.804009 4.113513 10 H 4.128320 3.792036 2.795132 3.690894 5.150789 11 H 3.470753 3.892936 1.107968 2.150453 4.375314 12 H 2.149161 1.107935 3.892901 3.469103 2.505593 13 C 2.913426 2.539714 1.475112 2.488266 3.955085 14 H 3.913332 3.361740 2.183777 3.439238 4.988896 15 H 3.346332 3.194282 1.973924 2.790135 4.239729 16 C 2.488099 1.473525 2.539183 2.906606 3.415094 17 H 3.437141 2.182679 3.364564 3.911458 4.337517 18 H 2.791374 1.971867 3.191002 3.330268 3.475807 19 C 3.024734 2.898512 3.900460 3.586552 3.523610 20 C 3.515848 3.886959 2.858339 2.957838 4.252113 21 O 3.626577 4.035216 3.879925 3.549533 4.085754 22 O 3.743234 3.543704 5.037785 4.576154 3.967930 23 O 4.389022 4.922661 3.269635 3.484007 5.081751 6 7 8 9 10 6 H 0.000000 7 C 4.145811 0.000000 8 H 5.163853 1.105128 0.000000 9 C 3.668373 1.321643 2.040362 0.000000 10 H 4.540835 2.029014 2.207760 1.106425 0.000000 11 H 2.504974 3.825701 4.542166 2.816600 3.098421 12 H 4.373608 2.885540 3.198417 3.850818 4.611075 13 C 3.411986 3.164211 3.541800 2.822344 3.059056 14 H 4.338723 3.427965 3.534975 2.959634 2.775887 15 H 3.467931 4.220227 4.636921 3.835397 4.080199 16 C 3.944120 2.848138 3.066301 3.180838 3.603775 17 H 4.983301 2.980175 2.779433 3.477500 3.646989 18 H 4.215071 3.873759 4.107985 4.228223 4.690565 19 C 4.346349 1.458837 2.178656 2.322980 3.180296 20 C 3.443171 2.330732 3.212412 1.471749 2.185018 21 O 3.973007 2.493267 3.372644 2.371926 3.199669 22 O 5.272610 2.502108 2.892084 3.518273 4.295192 23 O 3.676178 3.507159 4.316033 2.426136 2.793897 11 12 13 14 15 11 H 0.000000 12 H 5.000578 0.000000 13 C 2.200248 3.538913 0.000000 14 H 2.566208 4.276939 1.109296 0.000000 15 H 2.395403 4.137497 1.111950 1.783770 0.000000 16 C 3.537380 2.201025 1.534989 2.199364 2.170098 17 H 4.282780 2.559277 2.199287 2.349723 2.912763 18 H 4.127394 2.406650 2.170283 2.916722 2.262237 19 C 4.714536 3.143378 4.371506 4.804245 5.331809 20 C 3.115856 4.696307 3.916407 4.192368 4.762287 21 O 4.339633 4.572971 4.843866 5.245447 5.714657 22 O 5.896695 3.408820 5.408097 5.862933 6.343181 23 O 3.096772 5.812935 4.497721 4.684831 5.193254 16 17 18 19 20 16 C 0.000000 17 H 1.109037 0.000000 18 H 1.112664 1.782819 0.000000 19 C 3.918766 4.169964 4.783626 0.000000 20 C 4.377498 4.845910 5.319856 2.472098 0.000000 21 O 4.913130 5.349172 5.799349 1.767104 1.411170 22 O 4.709782 4.859970 5.459571 1.217041 3.593238 23 O 5.262344 5.781671 6.160459 3.677356 1.231346 21 22 23 21 O 0.000000 22 O 2.580248 0.000000 23 O 2.302858 4.748041 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 -1.006715 0.705816 1.469822 2 6 0 -1.368757 1.411745 0.301610 3 6 0 -1.359025 -1.369878 0.161624 4 6 0 -1.016019 -0.776219 1.402194 5 1 0 -0.898633 1.203767 2.451200 6 1 0 -0.922013 -1.365115 2.333107 7 6 0 0.449329 0.709846 -0.983775 8 1 0 0.347057 1.166767 -1.984810 9 6 0 0.439067 -0.611746 -0.989070 10 1 0 0.373644 -1.040722 -2.006849 11 1 0 -1.350041 -2.477353 0.129787 12 1 0 -1.349685 2.517645 0.365948 13 6 0 -2.365538 -0.704627 -0.687098 14 1 0 -2.389183 -1.057719 -1.738433 15 1 0 -3.281454 -1.098038 -0.194393 16 6 0 -2.371304 0.828264 -0.607084 17 1 0 -2.405022 1.288730 -1.615448 18 1 0 -3.288540 1.160887 -0.072238 19 6 0 1.493337 1.273893 -0.135185 20 6 0 1.479329 -1.198157 -0.128824 21 8 0 2.332246 -0.194423 0.377587 22 8 0 2.039396 2.347063 0.041775 23 8 0 1.743563 -2.391698 0.018995 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1551000 0.8232073 0.6115035 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 796.0943351609 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= 8.88D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.004400 0.001146 0.004436 Ang= -0.73 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. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.596398049 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0101 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 -0.015340533 0.044093671 0.022366628 2 6 -0.025095218 -0.020036788 -0.029080698 3 6 -0.026877818 -0.000998762 -0.032988306 4 6 0.017969357 -0.043292062 0.022014220 5 1 0.011970568 0.008525250 -0.011936558 6 1 0.014628123 0.000512199 -0.012872168 7 6 0.041757448 -0.073447994 -0.007155892 8 1 -0.011338545 -0.017337584 0.009993161 9 6 -0.014992275 0.079411035 0.000373829 10 1 -0.019191314 0.003328414 0.013670169 11 1 0.008201715 -0.010489200 -0.005062956 12 1 -0.000084765 0.012563238 -0.003551636 13 6 0.005108190 0.009998995 0.026434770 14 1 -0.009040107 -0.004494967 -0.002966365 15 1 0.014679156 -0.000669536 0.002176649 16 6 0.011511740 -0.003498816 0.024215769 17 1 -0.009578123 -0.002096765 -0.002800198 18 1 0.010811263 0.008522770 0.001332729 19 6 -0.003052319 -0.015579650 -0.066028647 20 6 -0.024447842 0.008019827 -0.057891830 21 8 0.025685736 -0.012269880 0.061726536 22 8 -0.017674242 0.056997357 0.035833026 23 8 0.014389805 -0.027760754 0.012197768 ------------------------------------------------------------------- Cartesian Forces: Max 0.079411035 RMS 0.025925700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069067967 RMS 0.012369140 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 --- -0.04264 -0.02408 -0.00155 0.00140 0.00397 Eigenvalues --- 0.00568 0.01146 0.01264 0.01375 0.01554 Eigenvalues --- 0.01689 0.01853 0.02031 0.02478 0.02581 Eigenvalues --- 0.02753 0.03125 0.03181 0.03885 0.04100 Eigenvalues --- 0.04197 0.04251 0.04476 0.04577 0.05282 Eigenvalues --- 0.06523 0.06992 0.07088 0.07895 0.08085 Eigenvalues --- 0.08919 0.09243 0.09807 0.10004 0.10121 Eigenvalues --- 0.10355 0.11346 0.13646 0.14267 0.17167 Eigenvalues --- 0.18017 0.19845 0.23510 0.26959 0.27885 Eigenvalues --- 0.28186 0.28598 0.28809 0.28969 0.29106 Eigenvalues --- 0.29438 0.29506 0.29614 0.29671 0.29843 Eigenvalues --- 0.30585 0.31413 0.32111 0.34516 0.39554 Eigenvalues --- 0.55077 0.63544 0.66013 Eigenvectors required to have negative eigenvalues: R8 R4 R2 R22 D33 1 0.56033 0.54508 0.16879 0.16266 0.14092 D3 D46 D20 D34 D6 1 -0.13760 -0.13355 0.13077 0.12712 -0.12613 RFO step: Lambda0=8.815574613D-03 Lambda=-8.42364457D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.270 Iteration 1 RMS(Cart)= 0.02707150 RMS(Int)= 0.00354350 Iteration 2 RMS(Cart)= 0.00348091 RMS(Int)= 0.00017841 Iteration 3 RMS(Cart)= 0.00000893 RMS(Int)= 0.00017820 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66855 -0.01253 0.00000 -0.02240 -0.02250 2.64605 R2 2.80361 -0.04526 0.00000 -0.02262 -0.02279 2.78082 R3 2.08961 -0.01362 0.00000 -0.00837 -0.00837 2.08124 R4 4.41174 -0.00567 0.00000 0.09989 0.09985 4.51159 R5 2.09369 -0.01188 0.00000 -0.00847 -0.00847 2.08522 R6 2.78456 0.02641 0.00000 0.01555 0.01557 2.80013 R7 2.67855 -0.01290 0.00000 -0.02163 -0.02168 2.65687 R8 4.28097 -0.01089 0.00000 0.06030 0.06045 4.34141 R9 2.09376 -0.01265 0.00000 -0.00794 -0.00794 2.08581 R10 2.78756 0.02734 0.00000 0.01602 0.01600 2.80356 R11 2.08918 -0.01375 0.00000 -0.00850 -0.00850 2.08069 R12 2.08839 -0.01000 0.00000 -0.00986 -0.00986 2.07853 R13 2.49754 0.06635 0.00000 0.01660 0.01681 2.51435 R14 2.75680 -0.00717 0.00000 0.00708 0.00712 2.76392 R15 2.09084 -0.01114 0.00000 -0.00888 -0.00888 2.08196 R16 2.78120 0.01013 0.00000 0.00252 0.00249 2.78369 R17 2.09627 -0.00974 0.00000 -0.00630 -0.00630 2.08996 R18 2.10128 -0.00565 0.00000 -0.00521 -0.00521 2.09608 R19 2.90071 0.00909 0.00000 0.01012 0.01012 2.91083 R20 2.09578 -0.00941 0.00000 -0.00665 -0.00665 2.08912 R21 2.10263 -0.00587 0.00000 -0.00487 -0.00487 2.09776 R22 3.33934 -0.04151 0.00000 -0.24460 -0.24464 3.09470 R23 2.29987 -0.06907 0.00000 -0.00488 -0.00488 2.29500 R24 2.66673 -0.03138 0.00000 0.00665 0.00666 2.67339 R25 2.32691 -0.03308 0.00000 -0.01816 -0.01816 2.30875 A1 2.04885 0.01001 0.00000 0.01006 0.00998 2.05883 A2 2.13429 -0.00560 0.00000 -0.00480 -0.00484 2.12945 A3 2.08393 -0.00325 0.00000 -0.00227 -0.00229 2.08164 A4 1.67652 0.00180 0.00000 -0.00233 -0.00225 1.67426 A5 2.03368 0.00381 0.00000 0.00481 0.00459 2.03827 A6 2.07904 -0.00300 0.00000 0.00812 0.00802 2.08706 A7 1.89512 -0.00830 0.00000 -0.01188 -0.01176 1.88336 A8 1.64212 0.00459 0.00000 -0.01683 -0.01693 1.62519 A9 2.02948 -0.00001 0.00000 0.00444 0.00420 2.03368 A10 1.68336 0.00168 0.00000 -0.00086 -0.00070 1.68266 A11 2.02843 0.00385 0.00000 0.00285 0.00268 2.03111 A12 2.07123 -0.00366 0.00000 0.00731 0.00728 2.07851 A13 1.88965 -0.00983 0.00000 -0.01132 -0.01129 1.87835 A14 1.66936 0.00640 0.00000 -0.00936 -0.00949 1.65986 A15 2.02615 0.00057 0.00000 0.00262 0.00255 2.02870 A16 2.04856 0.01170 0.00000 0.00876 0.00868 2.05725 A17 2.08655 -0.00447 0.00000 -0.00080 -0.00088 2.08567 A18 2.13465 -0.00615 0.00000 -0.00444 -0.00452 2.13013 A19 1.87795 -0.00730 0.00000 -0.02129 -0.02107 1.85688 A20 1.87214 -0.00803 0.00000 -0.01619 -0.01609 1.85605 A21 1.69189 0.01104 0.00000 0.00039 -0.00031 1.69159 A22 1.99226 0.01666 0.00000 0.03073 0.03042 2.02268 A23 2.01891 -0.00013 0.00000 0.02275 0.02296 2.04187 A24 1.97634 -0.01428 0.00000 -0.02640 -0.02649 1.94984 A25 1.91641 -0.00815 0.00000 -0.00016 -0.00034 1.91607 A26 1.86561 -0.00816 0.00000 -0.02477 -0.02477 1.84084 A27 1.70195 0.01237 0.00000 0.00428 0.00436 1.70631 A28 1.97343 0.01524 0.00000 0.02663 0.02679 2.00023 A29 1.97208 -0.01455 0.00000 -0.03020 -0.03013 1.94195 A30 2.00975 0.00174 0.00000 0.01922 0.01915 2.02889 A31 2.00016 -0.00342 0.00000 -0.00472 -0.00466 1.99550 A32 1.71887 0.01289 0.00000 0.01276 0.01284 1.73171 A33 2.00748 -0.00777 0.00000 -0.00428 -0.00448 2.00301 A34 1.86479 -0.00363 0.00000 -0.00427 -0.00428 1.86050 A35 1.94678 0.00845 0.00000 0.00724 0.00727 1.95405 A36 1.90406 -0.00654 0.00000 -0.00689 -0.00680 1.89726 A37 2.00979 -0.00701 0.00000 -0.00425 -0.00441 2.00537 A38 2.00092 -0.00325 0.00000 -0.00483 -0.00473 1.99618 A39 1.71739 0.01141 0.00000 0.01417 0.01419 1.73158 A40 1.94695 0.00813 0.00000 0.00744 0.00742 1.95437 A41 1.90359 -0.00596 0.00000 -0.00767 -0.00754 1.89606 A42 1.86280 -0.00345 0.00000 -0.00506 -0.00506 1.85774 A43 1.75918 0.00716 0.00000 0.04192 0.04187 1.80105 A44 2.41374 -0.00127 0.00000 -0.03489 -0.03518 2.37856 A45 2.06860 -0.00284 0.00000 0.00185 0.00189 2.07048 A46 1.93217 -0.00500 0.00000 -0.02165 -0.02179 1.91037 A47 2.22441 -0.00131 0.00000 0.02288 0.02290 2.24731 A48 2.11374 0.00773 0.00000 0.00217 0.00203 2.11578 A49 1.77210 0.02730 0.00000 0.03975 0.03975 1.81185 D1 -1.13952 -0.00376 0.00000 -0.00728 -0.00720 -1.14672 D2 -3.13398 0.00357 0.00000 0.00635 0.00633 -3.12764 D3 0.57289 0.00205 0.00000 -0.02663 -0.02673 0.54617 D4 2.19532 -0.01032 0.00000 -0.02484 -0.02474 2.17058 D5 0.20086 -0.00299 0.00000 -0.01121 -0.01120 0.18966 D6 -2.37545 -0.00451 0.00000 -0.04419 -0.04426 -2.41972 D7 0.02369 0.00021 0.00000 0.00811 0.00813 0.03182 D8 -2.94675 -0.00604 0.00000 -0.01371 -0.01371 -2.96046 D9 2.97784 0.00625 0.00000 0.02480 0.02483 3.00266 D10 0.00740 -0.00001 0.00000 0.00298 0.00299 0.01039 D11 3.13466 0.00028 0.00000 -0.00554 -0.00543 3.12923 D12 0.98387 -0.01077 0.00000 -0.02059 -0.02053 0.96334 D13 -1.05818 0.00260 0.00000 0.01275 0.01281 -1.04537 D14 -1.04323 0.00263 0.00000 -0.00513 -0.00512 -1.04835 D15 3.08917 -0.00843 0.00000 -0.02018 -0.02022 3.06894 D16 1.04712 0.00494 0.00000 0.01316 0.01312 1.06024 D17 1.04233 0.00232 0.00000 -0.01070 -0.01060 1.03174 D18 -1.10845 -0.00874 0.00000 -0.02575 -0.02570 -1.13415 D19 3.13269 0.00463 0.00000 0.00759 0.00764 3.14033 D20 -0.57433 0.00398 0.00000 0.02485 0.02480 -0.54953 D21 -2.86849 0.00227 0.00000 0.02297 0.02300 -2.84548 D22 1.44556 0.00102 0.00000 0.02259 0.02262 1.46818 D23 1.15807 0.00822 0.00000 0.01378 0.01360 1.17167 D24 -1.13609 0.00651 0.00000 0.01191 0.01181 -1.12428 D25 -3.10523 0.00526 0.00000 0.01153 0.01142 -3.09381 D26 3.13122 0.00126 0.00000 -0.00817 -0.00830 3.12292 D27 0.83707 -0.00045 0.00000 -0.01005 -0.01009 0.82697 D28 -1.13207 -0.00170 0.00000 -0.01042 -0.01048 -1.14255 D29 1.14089 0.00534 0.00000 0.00639 0.00638 1.14726 D30 -2.17692 0.01202 0.00000 0.02929 0.02924 -2.14768 D31 3.13122 -0.00382 0.00000 -0.00634 -0.00629 3.12492 D32 -0.18659 0.00286 0.00000 0.01655 0.01656 -0.17002 D33 -0.60550 -0.00227 0.00000 0.01619 0.01628 -0.58922 D34 2.35988 0.00441 0.00000 0.03908 0.03914 2.39902 D35 -1.05361 0.00941 0.00000 -0.00718 -0.00727 -1.06088 D36 3.08288 0.00082 0.00000 -0.02401 -0.02415 3.05873 D37 1.00222 -0.00368 0.00000 -0.03888 -0.03888 0.96334 D38 3.12874 0.00761 0.00000 -0.00626 -0.00629 3.12246 D39 0.98205 -0.00099 0.00000 -0.02310 -0.02316 0.95888 D40 -1.09861 -0.00549 0.00000 -0.03796 -0.03790 -1.13651 D41 1.03662 0.00717 0.00000 -0.00160 -0.00170 1.03492 D42 -1.11007 -0.00143 0.00000 -0.01844 -0.01858 -1.12865 D43 3.09246 -0.00593 0.00000 -0.03330 -0.03332 3.05914 D44 2.86876 -0.00237 0.00000 -0.02403 -0.02402 2.84473 D45 -1.44243 -0.00056 0.00000 -0.02350 -0.02347 -1.46590 D46 0.57799 -0.00364 0.00000 -0.02571 -0.02563 0.55235 D47 1.11420 -0.00725 0.00000 -0.01914 -0.01916 1.09504 D48 3.08620 -0.00544 0.00000 -0.01861 -0.01861 3.06759 D49 -1.17657 -0.00853 0.00000 -0.02082 -0.02077 -1.19734 D50 -0.86720 0.00026 0.00000 -0.00146 -0.00144 -0.86864 D51 1.10480 0.00207 0.00000 -0.00093 -0.00089 1.10391 D52 3.12521 -0.00101 0.00000 -0.00314 -0.00305 3.12216 D53 0.04100 0.00097 0.00000 0.01485 0.01463 0.05563 D54 2.12276 -0.00507 0.00000 0.00070 0.00037 2.12313 D55 -1.83845 -0.00186 0.00000 0.02530 0.02482 -1.81363 D56 -2.03767 0.00553 0.00000 0.03402 0.03408 -2.00359 D57 0.04409 -0.00051 0.00000 0.01987 0.01982 0.06391 D58 2.36607 0.00270 0.00000 0.04446 0.04427 2.41034 D59 1.88634 0.00331 0.00000 -0.00505 -0.00520 1.88114 D60 -2.31508 -0.00272 0.00000 -0.01920 -0.01946 -2.33455 D61 0.00689 0.00049 0.00000 0.00539 0.00499 0.01188 D62 2.03565 -0.01098 0.00000 -0.03866 -0.03863 1.99702 D63 -1.44028 0.00095 0.00000 0.00228 0.00220 -1.43808 D64 -2.26910 -0.01313 0.00000 -0.05540 -0.05557 -2.32466 D65 0.53816 -0.00121 0.00000 -0.01447 -0.01474 0.52342 D66 0.07762 -0.00319 0.00000 -0.01246 -0.01267 0.06495 D67 2.88487 0.00873 0.00000 0.02848 0.02816 2.91303 D68 -2.12652 0.01148 0.00000 0.02496 0.02454 -2.10198 D69 1.18722 0.00137 0.00000 0.00299 0.00272 1.18993 D70 -0.11437 0.00372 0.00000 0.01659 0.01620 -0.09817 D71 -3.08382 -0.00639 0.00000 -0.00538 -0.00562 -3.08944 D72 2.18989 0.01335 0.00000 0.04465 0.04427 2.23416 D73 -0.77956 0.00323 0.00000 0.02268 0.02245 -0.75711 D74 0.00329 -0.00065 0.00000 0.00316 0.00312 0.00641 D75 2.32286 -0.00409 0.00000 -0.00060 -0.00070 2.32216 D76 -1.90703 -0.00721 0.00000 -0.00719 -0.00725 -1.91427 D77 -2.31276 0.00346 0.00000 0.00701 0.00705 -2.30571 D78 0.00681 0.00001 0.00000 0.00324 0.00323 0.01004 D79 2.06011 -0.00311 0.00000 -0.00335 -0.00332 2.05679 D80 1.91449 0.00697 0.00000 0.01226 0.01227 1.92676 D81 -2.04913 0.00353 0.00000 0.00849 0.00845 -2.04068 D82 0.00417 0.00040 0.00000 0.00191 0.00190 0.00607 D83 -0.13484 0.00158 0.00000 0.01644 0.01688 -0.11796 D84 -3.02535 -0.00725 0.00000 -0.00349 -0.00438 -3.02973 D85 0.14482 -0.00214 0.00000 -0.01630 -0.01670 0.12812 D86 3.12691 0.00630 0.00000 0.00664 0.00582 3.13273 Item Value Threshold Converged? Maximum Force 0.069068 0.000450 NO RMS Force 0.012369 0.000300 NO Maximum Displacement 0.140925 0.001800 NO RMS Displacement 0.029282 0.001200 NO Predicted change in Energy=-2.521325D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.550150 -0.222375 0.012376 2 6 0 6.893838 -0.466682 0.321336 3 6 0 6.016316 2.177131 0.331172 4 6 0 5.078885 1.171452 0.037004 5 1 0 4.815758 -1.037462 -0.083891 6 1 0 3.999962 1.380282 -0.031042 7 6 0 7.793219 0.660138 -1.581611 8 1 0 8.887295 0.580969 -1.500822 9 6 0 7.296493 1.894197 -1.555369 10 1 0 8.054341 2.693031 -1.518835 11 1 0 5.639879 3.214712 0.327029 12 1 0 7.229665 -1.517118 0.283745 13 6 0 7.116005 1.882216 1.282337 14 1 0 7.960380 2.595104 1.237944 15 1 0 6.584293 2.079775 2.235525 16 6 0 7.596867 0.418858 1.279038 17 1 0 8.699380 0.345733 1.243181 18 1 0 7.280940 -0.060494 2.229144 19 6 0 7.141363 -0.164139 -2.598893 20 6 0 6.223276 2.059411 -2.550774 21 8 0 6.123591 0.886423 -3.335327 22 8 0 7.353583 -1.236506 -3.127955 23 8 0 5.588150 3.064735 -2.831091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400229 0.000000 3 C 2.465070 2.785658 0.000000 4 C 1.471547 2.461379 1.405952 0.000000 5 H 1.101347 2.192810 3.456476 2.227813 0.000000 6 H 2.230129 3.451082 2.198147 1.101052 2.552215 7 C 2.889806 2.387428 3.019501 3.201400 3.740358 8 H 3.751222 2.896843 3.761178 4.149406 4.604826 9 C 3.160287 3.042680 2.297378 2.824146 4.112653 10 H 4.137049 3.836246 2.800397 3.686350 5.144323 11 H 3.452626 3.889101 1.103764 2.138630 4.350749 12 H 2.137936 1.103453 3.888694 3.451832 2.488407 13 C 2.914448 2.547588 1.483579 2.491164 3.960080 14 H 3.905050 3.369305 2.185480 3.431044 4.983115 15 H 3.363293 3.200685 1.989633 2.815103 4.269026 16 C 2.490916 1.481764 2.547179 2.906765 3.422428 17 H 3.428597 2.183987 3.374110 3.904442 4.330920 18 H 2.817072 1.988609 3.195080 3.342486 3.518767 19 C 3.058443 2.946275 3.915681 3.603549 3.535019 20 C 3.497053 3.883273 2.891764 2.965585 4.202051 21 O 3.572868 3.974337 3.888528 3.541930 3.997949 22 O 3.760653 3.563930 5.040512 4.581427 3.968186 23 O 4.346475 4.910552 3.312261 3.474168 4.997171 6 7 8 9 10 6 H 0.000000 7 C 4.160729 0.000000 8 H 5.165770 1.099908 0.000000 9 C 3.668079 1.330536 2.063539 0.000000 10 H 4.513848 2.050556 2.270451 1.101728 0.000000 11 H 2.486499 3.847808 4.563262 2.834000 3.083665 12 H 4.350287 2.921915 3.214713 3.876064 4.653465 13 C 3.418571 3.186580 3.546363 2.843466 3.063407 14 H 4.332555 3.423730 3.523741 2.955438 2.760117 15 H 3.507904 4.248223 4.637944 3.861677 4.078277 16 C 3.946945 2.877513 3.069056 3.209473 3.634452 17 H 4.977798 2.983191 2.760471 3.492523 3.681660 18 H 4.236637 3.911980 4.111507 4.259530 4.714593 19 C 4.341370 1.462605 2.192995 2.312954 3.188021 20 C 3.428321 2.315591 3.222606 1.473065 2.195261 21 O 3.958787 2.431950 3.331182 2.357871 3.208001 22 O 5.261675 2.486306 2.881501 3.503938 4.303672 23 O 3.633180 3.493654 4.338556 2.432296 2.818205 11 12 13 14 15 11 H 0.000000 12 H 4.991944 0.000000 13 C 2.206152 3.544796 0.000000 14 H 2.568737 4.284251 1.105961 0.000000 15 H 2.412956 4.142897 1.109195 1.776048 0.000000 16 C 3.543011 2.207589 1.540343 2.206780 2.167676 17 H 4.293125 2.559452 2.206670 2.367661 2.909509 18 H 4.127723 2.430835 2.167433 2.914844 2.250802 19 C 4.715094 3.185584 4.387728 4.796408 5.358832 20 C 3.155443 4.673208 3.939683 4.202247 4.799938 21 O 4.366664 4.483089 4.826936 5.216147 5.715831 22 O 5.889570 3.425463 5.406805 5.840420 6.352672 23 O 3.162103 5.778421 4.544555 4.733400 5.256715 16 17 18 19 20 16 C 0.000000 17 H 1.105517 0.000000 18 H 1.110085 1.774574 0.000000 19 C 3.947875 4.177191 4.831165 0.000000 20 C 4.386984 4.843747 5.334816 2.406112 0.000000 21 O 4.866367 5.281077 5.761896 1.637643 1.414695 22 O 4.713916 4.839575 5.485142 1.214460 3.531826 23 O 5.284768 5.802794 6.183734 3.590545 1.221736 21 22 23 21 O 0.000000 22 O 2.462257 0.000000 23 O 2.299128 4.658921 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 -1.002860 0.672535 1.480379 2 6 0 -1.361364 1.415744 0.349116 3 6 0 -1.399515 -1.362288 0.146689 4 6 0 -1.042033 -0.795234 1.382552 5 1 0 -0.856167 1.142813 2.465410 6 1 0 -0.934305 -1.402485 2.294668 7 6 0 0.474318 0.707521 -1.003107 8 1 0 0.350052 1.200938 -1.978246 9 6 0 0.438509 -0.622468 -1.016186 10 1 0 0.350902 -1.069138 -2.019488 11 1 0 -1.405161 -2.464892 0.096428 12 1 0 -1.312028 2.514359 0.439769 13 6 0 -2.388085 -0.661664 -0.709385 14 1 0 -2.396350 -0.996310 -1.763469 15 1 0 -3.322887 -1.041723 -0.248935 16 6 0 -2.368909 0.874139 -0.592765 17 1 0 -2.377165 1.364430 -1.583580 18 1 0 -3.293010 1.201939 -0.072309 19 6 0 1.537742 1.211789 -0.134744 20 6 0 1.473345 -1.193460 -0.136980 21 8 0 2.289894 -0.153767 0.366655 22 8 0 2.083656 2.279943 0.054834 23 8 0 1.755104 -2.367378 0.050552 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1757229 0.8148013 0.6143408 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 797.9716283971 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= 8.85D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.004347 0.000882 0.004929 Ang= -0.76 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. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.621059528 A.U. after 14 cycles NFock= 14 Conv=0.82D-08 -V/T= 2.0099 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 -0.013858440 0.036107495 0.020762032 2 6 -0.019427146 -0.016379985 -0.022862814 3 6 -0.022563031 0.000058479 -0.024780464 4 6 0.013743334 -0.036510515 0.019537799 5 1 0.010187267 0.006490139 -0.011574970 6 1 0.011865234 0.000983117 -0.012458322 7 6 0.034517286 -0.055835135 -0.006524975 8 1 -0.009773775 -0.015393880 0.009827164 9 6 -0.008719556 0.061834805 -0.002823437 10 1 -0.017093952 0.003442280 0.013239694 11 1 0.007330335 -0.007914942 -0.004212874 12 1 0.000856357 0.010159608 -0.002811771 13 6 0.003369987 0.007292771 0.020706442 14 1 -0.006945818 -0.003774021 -0.002940737 15 1 0.012467539 -0.000073762 0.001756856 16 6 0.007851163 -0.003108541 0.019446257 17 1 -0.007567734 -0.001178361 -0.002859591 18 1 0.009618405 0.006750630 0.001139549 19 6 -0.008306430 -0.004428828 -0.059546001 20 6 -0.018685677 0.004687391 -0.045182277 21 8 0.022819714 -0.014822681 0.054100058 22 8 -0.013465580 0.041971862 0.028486982 23 8 0.011780514 -0.020357924 0.009575400 ------------------------------------------------------------------- Cartesian Forces: Max 0.061834805 RMS 0.021060522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051823634 RMS 0.009973457 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 --- -0.04326 -0.01334 -0.00007 0.00153 0.00396 Eigenvalues --- 0.00597 0.01155 0.01264 0.01374 0.01551 Eigenvalues --- 0.01681 0.01863 0.02034 0.02477 0.02583 Eigenvalues --- 0.02737 0.03124 0.03175 0.03883 0.04094 Eigenvalues --- 0.04191 0.04249 0.04473 0.04578 0.05286 Eigenvalues --- 0.06517 0.06985 0.07076 0.07888 0.08084 Eigenvalues --- 0.08915 0.09236 0.09797 0.10010 0.10104 Eigenvalues --- 0.10581 0.11343 0.13643 0.14253 0.17164 Eigenvalues --- 0.17990 0.19777 0.23483 0.26954 0.27886 Eigenvalues --- 0.28192 0.28596 0.28808 0.28969 0.29102 Eigenvalues --- 0.29436 0.29511 0.29611 0.29673 0.29842 Eigenvalues --- 0.30582 0.31442 0.32094 0.34509 0.39552 Eigenvalues --- 0.55082 0.63532 0.65977 Eigenvectors required to have negative eigenvalues: R8 R4 R2 R22 D33 1 0.55720 0.54643 0.16705 0.16658 0.14068 D3 D46 D20 D34 D6 1 -0.13849 -0.13307 0.13037 0.12880 -0.12829 RFO step: Lambda0=5.365834613D-03 Lambda=-6.86974391D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.289 Iteration 1 RMS(Cart)= 0.02279131 RMS(Int)= 0.00345345 Iteration 2 RMS(Cart)= 0.00332806 RMS(Int)= 0.00024131 Iteration 3 RMS(Cart)= 0.00000760 RMS(Int)= 0.00024120 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64605 -0.00910 0.00000 -0.01339 -0.01341 2.63264 R2 2.78082 -0.03681 0.00000 -0.02113 -0.02122 2.75960 R3 2.08124 -0.01058 0.00000 -0.00704 -0.00704 2.07421 R4 4.51159 -0.00422 0.00000 0.03479 0.03469 4.54627 R5 2.08522 -0.00931 0.00000 -0.00730 -0.00730 2.07792 R6 2.80013 0.02077 0.00000 0.01464 0.01459 2.81472 R7 2.65687 -0.00957 0.00000 -0.02082 -0.02089 2.63598 R8 4.34141 -0.00780 0.00000 0.10617 0.10634 4.44776 R9 2.08581 -0.00992 0.00000 -0.00680 -0.00680 2.07902 R10 2.80356 0.02147 0.00000 0.01257 0.01260 2.81615 R11 2.08069 -0.01067 0.00000 -0.00708 -0.00708 2.07361 R12 2.07853 -0.00789 0.00000 -0.00802 -0.00802 2.07050 R13 2.51435 0.05131 0.00000 0.01415 0.01437 2.52872 R14 2.76392 -0.00384 0.00000 0.01846 0.01845 2.78237 R15 2.08196 -0.00882 0.00000 -0.00862 -0.00862 2.07334 R16 2.78369 0.00812 0.00000 -0.00232 -0.00225 2.78144 R17 2.08996 -0.00762 0.00000 -0.00548 -0.00548 2.08448 R18 2.09608 -0.00448 0.00000 -0.00390 -0.00390 2.09217 R19 2.91083 0.00737 0.00000 0.00871 0.00869 2.91952 R20 2.08912 -0.00738 0.00000 -0.00533 -0.00533 2.08379 R21 2.09776 -0.00468 0.00000 -0.00500 -0.00500 2.09276 R22 3.09470 -0.04032 0.00000 -0.24482 -0.24499 2.84971 R23 2.29500 -0.05182 0.00000 -0.00211 -0.00211 2.29289 R24 2.67339 -0.02315 0.00000 0.01884 0.01885 2.69224 R25 2.30875 -0.02507 0.00000 -0.01712 -0.01712 2.29163 A1 2.05883 0.00797 0.00000 0.00883 0.00878 2.06761 A2 2.12945 -0.00467 0.00000 -0.00461 -0.00474 2.12472 A3 2.08164 -0.00228 0.00000 -0.00038 -0.00048 2.08115 A4 1.67426 0.00168 0.00000 0.00335 0.00343 1.67769 A5 2.03827 0.00299 0.00000 0.00294 0.00281 2.04108 A6 2.08706 -0.00217 0.00000 0.00351 0.00352 2.09058 A7 1.88336 -0.00697 0.00000 -0.01760 -0.01747 1.86589 A8 1.62519 0.00309 0.00000 -0.00430 -0.00450 1.62069 A9 2.03368 0.00013 0.00000 0.00323 0.00316 2.03685 A10 1.68266 0.00144 0.00000 -0.00473 -0.00460 1.67806 A11 2.03111 0.00307 0.00000 0.00585 0.00569 2.03680 A12 2.07851 -0.00259 0.00000 0.00970 0.00952 2.08803 A13 1.87835 -0.00808 0.00000 -0.00674 -0.00678 1.87157 A14 1.65986 0.00439 0.00000 -0.02019 -0.02012 1.63975 A15 2.02870 0.00058 0.00000 0.00243 0.00216 2.03087 A16 2.05725 0.00922 0.00000 0.00744 0.00738 2.06463 A17 2.08567 -0.00323 0.00000 -0.00008 -0.00013 2.08554 A18 2.13013 -0.00510 0.00000 -0.00492 -0.00496 2.12517 A19 1.85688 -0.00689 0.00000 -0.02980 -0.02970 1.82718 A20 1.85605 -0.00618 0.00000 0.00053 0.00090 1.85695 A21 1.69159 0.00858 0.00000 0.00765 0.00716 1.69875 A22 2.02268 0.01397 0.00000 0.02468 0.02437 2.04705 A23 2.04187 0.00063 0.00000 0.01804 0.01834 2.06021 A24 1.94984 -0.01198 0.00000 -0.02728 -0.02714 1.92271 A25 1.91607 -0.00642 0.00000 -0.01361 -0.01406 1.90200 A26 1.84084 -0.00758 0.00000 -0.01894 -0.01872 1.82213 A27 1.70631 0.00970 0.00000 -0.00425 -0.00432 1.70199 A28 2.00023 0.01313 0.00000 0.03348 0.03360 2.03383 A29 1.94195 -0.01239 0.00000 -0.02727 -0.02740 1.91455 A30 2.02889 0.00222 0.00000 0.02174 0.02142 2.05031 A31 1.99550 -0.00302 0.00000 -0.00465 -0.00464 1.99086 A32 1.73171 0.01082 0.00000 0.01151 0.01156 1.74327 A33 2.00301 -0.00622 0.00000 -0.00292 -0.00298 2.00002 A34 1.86050 -0.00295 0.00000 -0.00459 -0.00459 1.85592 A35 1.95405 0.00660 0.00000 0.00610 0.00611 1.96016 A36 1.89726 -0.00506 0.00000 -0.00553 -0.00550 1.89176 A37 2.00537 -0.00573 0.00000 -0.00474 -0.00490 2.00047 A38 1.99618 -0.00288 0.00000 -0.00639 -0.00629 1.98989 A39 1.73158 0.00975 0.00000 0.01684 0.01687 1.74844 A40 1.95437 0.00638 0.00000 0.00525 0.00522 1.95959 A41 1.89606 -0.00462 0.00000 -0.00624 -0.00612 1.88993 A42 1.85774 -0.00282 0.00000 -0.00377 -0.00376 1.85398 A43 1.80105 0.00635 0.00000 0.04150 0.04129 1.84234 A44 2.37856 -0.00293 0.00000 -0.04654 -0.04692 2.33165 A45 2.07048 -0.00089 0.00000 0.01449 0.01463 2.08511 A46 1.91037 -0.00429 0.00000 -0.02121 -0.02121 1.88916 A47 2.24731 -0.00022 0.00000 0.02790 0.02787 2.27518 A48 2.11578 0.00563 0.00000 -0.00395 -0.00415 2.11163 A49 1.81185 0.02291 0.00000 0.03752 0.03738 1.84922 D1 -1.14672 -0.00278 0.00000 -0.00967 -0.00957 -1.15630 D2 -3.12764 0.00338 0.00000 0.00792 0.00788 -3.11976 D3 0.54617 0.00142 0.00000 -0.01210 -0.01219 0.53398 D4 2.17058 -0.00924 0.00000 -0.03494 -0.03480 2.13578 D5 0.18966 -0.00309 0.00000 -0.01735 -0.01734 0.17232 D6 -2.41972 -0.00505 0.00000 -0.03737 -0.03741 -2.45713 D7 0.03182 0.00010 0.00000 -0.00805 -0.00799 0.02383 D8 -2.96046 -0.00601 0.00000 -0.02548 -0.02545 -2.98591 D9 3.00266 0.00610 0.00000 0.01603 0.01611 3.01878 D10 0.01039 -0.00002 0.00000 -0.00140 -0.00135 0.00904 D11 3.12923 0.00070 0.00000 0.01394 0.01394 -3.14002 D12 0.96334 -0.00855 0.00000 0.00100 0.00110 0.96444 D13 -1.04537 0.00276 0.00000 0.02733 0.02736 -1.01800 D14 -1.04835 0.00254 0.00000 0.01313 0.01308 -1.03527 D15 3.06894 -0.00671 0.00000 0.00020 0.00025 3.06919 D16 1.06024 0.00460 0.00000 0.02652 0.02651 1.08675 D17 1.03174 0.00222 0.00000 0.01062 0.01064 1.04238 D18 -1.13415 -0.00703 0.00000 -0.00231 -0.00220 -1.13635 D19 3.14033 0.00428 0.00000 0.02401 0.02406 -3.11879 D20 -0.54953 0.00320 0.00000 0.01700 0.01693 -0.53261 D21 -2.84548 0.00239 0.00000 0.02047 0.02045 -2.82503 D22 1.46818 0.00125 0.00000 0.01774 0.01773 1.48590 D23 1.17167 0.00663 0.00000 0.01888 0.01876 1.19043 D24 -1.12428 0.00583 0.00000 0.02234 0.02228 -1.10200 D25 -3.09381 0.00469 0.00000 0.01962 0.01956 -3.07425 D26 3.12292 0.00040 0.00000 -0.00288 -0.00298 3.11994 D27 0.82697 -0.00041 0.00000 0.00058 0.00054 0.82751 D28 -1.14255 -0.00155 0.00000 -0.00214 -0.00219 -1.14474 D29 1.14726 0.00398 0.00000 0.00172 0.00179 1.14905 D30 -2.14768 0.01047 0.00000 0.02010 0.02014 -2.12754 D31 3.12492 -0.00356 0.00000 -0.00695 -0.00694 3.11798 D32 -0.17002 0.00293 0.00000 0.01143 0.01141 -0.15861 D33 -0.58922 -0.00143 0.00000 0.02595 0.02603 -0.56319 D34 2.39902 0.00507 0.00000 0.04433 0.04438 2.44340 D35 -1.06088 0.00764 0.00000 0.01472 0.01465 -1.04624 D36 3.05873 0.00016 0.00000 -0.00615 -0.00634 3.05239 D37 0.96334 -0.00371 0.00000 -0.02204 -0.02195 0.94138 D38 3.12246 0.00620 0.00000 0.01249 0.01251 3.13497 D39 0.95888 -0.00128 0.00000 -0.00839 -0.00847 0.95041 D40 -1.13651 -0.00515 0.00000 -0.02427 -0.02409 -1.16060 D41 1.03492 0.00603 0.00000 0.02016 0.02013 1.05505 D42 -1.12865 -0.00145 0.00000 -0.00072 -0.00085 -1.12951 D43 3.05914 -0.00532 0.00000 -0.01660 -0.01647 3.04267 D44 2.84473 -0.00256 0.00000 -0.02561 -0.02564 2.81909 D45 -1.46590 -0.00103 0.00000 -0.02619 -0.02622 -1.49212 D46 0.55235 -0.00307 0.00000 -0.02706 -0.02706 0.52529 D47 1.09504 -0.00629 0.00000 -0.01024 -0.01022 1.08482 D48 3.06759 -0.00476 0.00000 -0.01082 -0.01080 3.05680 D49 -1.19734 -0.00680 0.00000 -0.01169 -0.01164 -1.20898 D50 -0.86864 0.00037 0.00000 0.00833 0.00833 -0.86031 D51 1.10391 0.00190 0.00000 0.00775 0.00776 1.11167 D52 3.12216 -0.00015 0.00000 0.00688 0.00692 3.12908 D53 0.05563 0.00058 0.00000 -0.01077 -0.01065 0.04498 D54 2.12313 -0.00509 0.00000 -0.02278 -0.02303 2.10010 D55 -1.81363 -0.00142 0.00000 0.01484 0.01439 -1.79924 D56 -2.00359 0.00537 0.00000 0.01179 0.01188 -1.99170 D57 0.06391 -0.00030 0.00000 -0.00022 -0.00050 0.06341 D58 2.41034 0.00337 0.00000 0.03740 0.03692 2.44726 D59 1.88114 0.00256 0.00000 -0.01280 -0.01296 1.86818 D60 -2.33455 -0.00311 0.00000 -0.02481 -0.02534 -2.35989 D61 0.01188 0.00057 0.00000 0.01281 0.01208 0.02396 D62 1.99702 -0.00946 0.00000 -0.02390 -0.02401 1.97301 D63 -1.43808 0.00191 0.00000 0.02487 0.02454 -1.41355 D64 -2.32466 -0.01217 0.00000 -0.04810 -0.04837 -2.37303 D65 0.52342 -0.00081 0.00000 0.00067 0.00018 0.52360 D66 0.06495 -0.00327 0.00000 -0.02045 -0.02075 0.04420 D67 2.91303 0.00809 0.00000 0.02832 0.02780 2.94083 D68 -2.10198 0.01003 0.00000 0.03739 0.03685 -2.06513 D69 1.18993 0.00101 0.00000 0.01756 0.01720 1.20714 D70 -0.09817 0.00351 0.00000 0.01101 0.01057 -0.08759 D71 -3.08944 -0.00552 0.00000 -0.00881 -0.00907 -3.09851 D72 2.23416 0.01245 0.00000 0.05454 0.05408 2.28824 D73 -0.75711 0.00342 0.00000 0.03471 0.03444 -0.72267 D74 0.00641 -0.00046 0.00000 0.00544 0.00540 0.01182 D75 2.32216 -0.00389 0.00000 -0.00333 -0.00341 2.31875 D76 -1.91427 -0.00650 0.00000 -0.00878 -0.00883 -1.92311 D77 -2.30571 0.00344 0.00000 0.00903 0.00904 -2.29666 D78 0.01004 0.00001 0.00000 0.00026 0.00023 0.01027 D79 2.05679 -0.00260 0.00000 -0.00520 -0.00519 2.05160 D80 1.92676 0.00636 0.00000 0.01456 0.01456 1.94132 D81 -2.04068 0.00293 0.00000 0.00579 0.00575 -2.03493 D82 0.00607 0.00032 0.00000 0.00033 0.00033 0.00640 D83 -0.11796 0.00264 0.00000 0.02214 0.02266 -0.09530 D84 -3.02973 -0.00556 0.00000 -0.00238 -0.00402 -3.03376 D85 0.12812 -0.00283 0.00000 -0.01730 -0.01771 0.11041 D86 3.13273 0.00488 0.00000 0.00416 0.00319 3.13592 Item Value Threshold Converged? Maximum Force 0.051824 0.000450 NO RMS Force 0.009973 0.000300 NO Maximum Displacement 0.107819 0.001800 NO RMS Displacement 0.025018 0.001200 NO Predicted change in Energy=-2.178560D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.546196 -0.208756 0.014046 2 6 0 6.881004 -0.463723 0.320800 3 6 0 5.993595 2.176520 0.359964 4 6 0 5.075729 1.173263 0.048937 5 1 0 4.817915 -1.020015 -0.113388 6 1 0 4.002272 1.381003 -0.043893 7 6 0 7.804205 0.664485 -1.593005 8 1 0 8.888420 0.544949 -1.489729 9 6 0 7.319219 1.911367 -1.566714 10 1 0 8.055556 2.722399 -1.505027 11 1 0 5.616413 3.210005 0.356387 12 1 0 7.213649 -1.510367 0.266254 13 6 0 7.114948 1.884633 1.297086 14 1 0 7.949831 2.603055 1.237202 15 1 0 6.609301 2.074672 2.263494 16 6 0 7.600869 0.418181 1.281324 17 1 0 8.699432 0.342448 1.223369 18 1 0 7.308155 -0.055155 2.238765 19 6 0 7.116073 -0.126024 -2.627138 20 6 0 6.242543 2.045914 -2.561244 21 8 0 6.161651 0.829368 -3.298236 22 8 0 7.325512 -1.210989 -3.128326 23 8 0 5.581145 3.012158 -2.876705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393132 0.000000 3 C 2.451401 2.785661 0.000000 4 C 1.460320 2.452070 1.394898 0.000000 5 H 1.097623 2.180439 3.438622 2.214337 0.000000 6 H 2.216844 3.438475 2.182044 1.097307 2.536729 7 C 2.905815 2.405785 3.062457 3.224812 3.734265 8 H 3.741640 2.885334 3.803077 4.159193 4.573012 9 C 3.183918 3.065256 2.353651 2.861534 4.118456 10 H 4.146822 3.855462 2.833347 3.700539 5.140490 11 H 3.436576 3.885451 1.100169 2.129596 4.330284 12 H 2.130305 1.099588 3.884643 3.437994 2.474695 13 C 2.913667 2.553946 1.490245 2.494462 3.962674 14 H 3.896133 3.374509 2.185941 3.422973 4.975905 15 H 3.377019 3.208011 2.003221 2.840536 4.293684 16 C 2.494138 1.489486 2.554210 2.909512 3.429062 17 H 3.421868 2.184313 3.380952 3.898816 4.325437 18 H 2.842088 2.006982 3.199739 3.359774 3.558774 19 C 3.073631 2.976514 3.935027 3.607288 3.521319 20 C 3.492928 3.874543 2.934704 2.989317 4.173905 21 O 3.525294 3.909856 3.901985 3.535684 3.920345 22 O 3.747657 3.557030 5.041565 4.565214 3.926113 23 O 4.328042 4.898512 3.368150 3.492329 4.947410 6 7 8 9 10 6 H 0.000000 7 C 4.167475 0.000000 8 H 5.163707 1.095663 0.000000 9 C 3.688144 1.338140 2.082167 0.000000 10 H 4.512578 2.075072 2.331348 1.097164 0.000000 11 H 2.472027 3.881525 4.606159 2.878251 3.106773 12 H 4.332339 2.921572 3.180041 3.883193 4.665035 13 C 3.426459 3.211925 3.564589 2.871201 3.072203 14 H 4.326412 3.433559 3.543007 2.956019 2.746859 15 H 3.549903 4.276565 4.649852 3.898865 4.088148 16 C 3.953875 2.892020 3.058201 3.228042 3.644161 17 H 4.974722 2.972726 2.727201 3.485837 3.677347 18 H 4.266373 3.930191 4.093779 4.283574 4.721163 19 C 4.317411 1.472366 2.210230 2.305803 3.202385 20 C 3.434818 2.298831 3.225168 1.471877 2.204596 21 O 3.944359 2.373391 3.284336 2.347095 3.222738 22 O 5.222650 2.470579 2.865484 3.491099 4.317360 23 O 3.630197 3.478714 4.353033 2.438999 2.843971 11 12 13 14 15 11 H 0.000000 12 H 4.984095 0.000000 13 C 2.210687 3.549420 0.000000 14 H 2.566917 4.290099 1.103062 0.000000 15 H 2.431433 4.148098 1.107131 1.769036 0.000000 16 C 3.547937 2.213506 1.544942 2.213005 2.166063 17 H 4.298784 2.560575 2.212319 2.381687 2.907079 18 H 4.131175 2.453033 2.164917 2.912208 2.241690 19 C 4.720115 3.208994 4.409340 4.803763 5.386851 20 C 3.203079 4.645958 3.959017 4.201598 4.838743 21 O 4.395565 4.391657 4.810338 5.187847 5.716994 22 O 5.882978 3.409591 5.404765 5.830483 6.354546 23 O 3.239332 5.744258 4.587418 4.764690 5.325189 16 17 18 19 20 16 C 0.000000 17 H 1.102694 0.000000 18 H 1.107439 1.767701 0.000000 19 C 3.975835 4.189617 4.870208 0.000000 20 C 4.388610 4.823007 5.346971 2.341946 0.000000 21 O 4.817967 5.207911 5.723219 1.508001 1.424670 22 O 4.709037 4.820588 5.490165 1.213344 3.478767 23 O 5.300680 5.801868 6.209590 3.502352 1.212679 21 22 23 21 O 0.000000 22 O 2.355100 0.000000 23 O 2.297661 4.576144 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 -0.999610 0.664903 1.477580 2 6 0 -1.347386 1.418853 0.358908 3 6 0 -1.441804 -1.358535 0.166273 4 6 0 -1.063183 -0.790958 1.382925 5 1 0 -0.817882 1.131275 2.454436 6 1 0 -0.937259 -1.397227 2.288831 7 6 0 0.491624 0.701169 -1.016146 8 1 0 0.351909 1.230349 -1.965317 9 6 0 0.441716 -0.635707 -1.045974 10 1 0 0.325357 -1.099857 -2.033291 11 1 0 -1.458763 -2.457490 0.117473 12 1 0 -1.270270 2.511854 0.451074 13 6 0 -2.409926 -0.642200 -0.711471 14 1 0 -2.405449 -0.984982 -1.759911 15 1 0 -3.362559 -0.996126 -0.272194 16 6 0 -2.363206 0.897844 -0.597768 17 1 0 -2.343900 1.389449 -1.584625 18 1 0 -3.292613 1.237907 -0.100796 19 6 0 1.576708 1.148822 -0.127292 20 6 0 1.470775 -1.190598 -0.151795 21 8 0 2.250650 -0.111211 0.354568 22 8 0 2.105799 2.222387 0.072016 23 8 0 1.778198 -2.342015 0.072527 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1946264 0.8080580 0.6172684 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 800.0524625926 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= 8.81D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000014 0.000598 0.003313 Ang= -0.39 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. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.641598025 A.U. after 14 cycles NFock= 14 Conv=0.62D-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 -0.011364792 0.027927472 0.019111406 2 6 -0.015542064 -0.012877388 -0.017598450 3 6 -0.018625003 0.001424931 -0.017515199 4 6 0.009901125 -0.030001878 0.017328882 5 1 0.008493317 0.004919005 -0.011227548 6 1 0.009476495 0.001402437 -0.011891020 7 6 0.027423819 -0.041537469 -0.006747467 8 1 -0.008550351 -0.013700246 0.009634047 9 6 -0.002953771 0.046528009 -0.005735997 10 1 -0.015187413 0.003754993 0.012635434 11 1 0.006450645 -0.005707782 -0.003501876 12 1 0.001531786 0.008049759 -0.002270736 13 6 0.001872227 0.005011230 0.015989787 14 1 -0.005117054 -0.003169081 -0.002934813 15 1 0.010480557 0.000497241 0.001399011 16 6 0.004987142 -0.002632239 0.015219717 17 1 -0.005809891 -0.000470563 -0.002815427 18 1 0.008306037 0.005146695 0.000989927 19 6 -0.005885242 -0.000167723 -0.046597880 20 6 -0.013536029 0.003367065 -0.033772977 21 8 0.013743176 -0.010562779 0.042850886 22 8 -0.008873720 0.026887930 0.020437433 23 8 0.008779007 -0.014089618 0.007012860 ------------------------------------------------------------------- Cartesian Forces: Max 0.046597880 RMS 0.016201782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039873147 RMS 0.007576830 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 --- -0.04566 -0.00308 0.00131 0.00379 0.00486 Eigenvalues --- 0.01093 0.01255 0.01348 0.01537 0.01650 Eigenvalues --- 0.01660 0.01940 0.02350 0.02538 0.02678 Eigenvalues --- 0.02761 0.03127 0.03200 0.03877 0.04114 Eigenvalues --- 0.04182 0.04259 0.04467 0.04591 0.05300 Eigenvalues --- 0.06514 0.06975 0.07061 0.07880 0.08083 Eigenvalues --- 0.08909 0.09226 0.09783 0.10003 0.10080 Eigenvalues --- 0.10979 0.11342 0.13715 0.14247 0.17193 Eigenvalues --- 0.17961 0.19691 0.23440 0.26948 0.27884 Eigenvalues --- 0.28152 0.28594 0.28806 0.28966 0.29100 Eigenvalues --- 0.29431 0.29505 0.29608 0.29672 0.29842 Eigenvalues --- 0.30586 0.31451 0.32071 0.34501 0.39545 Eigenvalues --- 0.55472 0.63526 0.65980 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D33 D34 1 0.57616 0.52873 0.16428 0.14487 0.13815 D46 D3 D6 D20 D60 1 -0.13619 -0.13603 -0.13404 0.12784 -0.11584 RFO step: Lambda0=9.293349801D-04 Lambda=-4.67612691D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.04043427 RMS(Int)= 0.00119855 Iteration 2 RMS(Cart)= 0.00128851 RMS(Int)= 0.00049667 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00049667 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63264 -0.00702 0.00000 0.00035 0.00016 2.63280 R2 2.75960 -0.02836 0.00000 -0.05258 -0.05303 2.70657 R3 2.07421 -0.00797 0.00000 -0.00894 -0.00894 2.06527 R4 4.54627 -0.00321 0.00000 -0.11505 -0.11522 4.43105 R5 2.07792 -0.00709 0.00000 -0.00933 -0.00933 2.06859 R6 2.81472 0.01595 0.00000 0.01908 0.01931 2.83403 R7 2.63598 -0.00631 0.00000 -0.01506 -0.01530 2.62068 R8 4.44776 -0.00494 0.00000 0.13917 0.13934 4.58710 R9 2.07902 -0.00756 0.00000 -0.00965 -0.00965 2.06937 R10 2.81615 0.01642 0.00000 0.01345 0.01358 2.82974 R11 2.07361 -0.00800 0.00000 -0.00875 -0.00875 2.06486 R12 2.07050 -0.00606 0.00000 -0.00840 -0.00840 2.06210 R13 2.52872 0.03987 0.00000 0.02434 0.02449 2.55321 R14 2.78237 -0.00178 0.00000 0.02541 0.02529 2.80766 R15 2.07334 -0.00671 0.00000 -0.01201 -0.01201 2.06133 R16 2.78144 0.00691 0.00000 -0.00060 -0.00046 2.78099 R17 2.08448 -0.00578 0.00000 -0.00737 -0.00737 2.07711 R18 2.09217 -0.00348 0.00000 -0.00441 -0.00441 2.08776 R19 2.91952 0.00580 0.00000 0.00868 0.00912 2.92863 R20 2.08379 -0.00561 0.00000 -0.00612 -0.00612 2.07767 R21 2.09276 -0.00354 0.00000 -0.00739 -0.00739 2.08537 R22 2.84971 -0.02910 0.00000 -0.16869 -0.16892 2.68079 R23 2.29289 -0.03402 0.00000 -0.00838 -0.00838 2.28451 R24 2.69224 -0.01616 0.00000 0.00563 0.00569 2.69792 R25 2.29163 -0.01784 0.00000 -0.01485 -0.01485 2.27678 A1 2.06761 0.00619 0.00000 0.00825 0.00809 2.07569 A2 2.12472 -0.00389 0.00000 -0.00841 -0.00914 2.11557 A3 2.08115 -0.00149 0.00000 0.00791 0.00727 2.08842 A4 1.67769 0.00146 0.00000 0.01992 0.02017 1.69786 A5 2.04108 0.00239 0.00000 0.00329 0.00308 2.04416 A6 2.09058 -0.00145 0.00000 -0.00446 -0.00455 2.08604 A7 1.86589 -0.00591 0.00000 -0.03454 -0.03417 1.83172 A8 1.62069 0.00207 0.00000 0.01819 0.01753 1.63821 A9 2.03685 0.00011 0.00000 -0.00101 -0.00068 2.03617 A10 1.67806 0.00107 0.00000 -0.00503 -0.00480 1.67326 A11 2.03680 0.00264 0.00000 0.01323 0.01270 2.04950 A12 2.08803 -0.00192 0.00000 0.01040 0.01000 2.09803 A13 1.87157 -0.00664 0.00000 -0.01087 -0.01077 1.86081 A14 1.63975 0.00301 0.00000 -0.03300 -0.03317 1.60657 A15 2.03087 0.00045 0.00000 0.00221 0.00177 2.03264 A16 2.06463 0.00696 0.00000 0.00922 0.00940 2.07403 A17 2.08554 -0.00221 0.00000 0.00453 0.00425 2.08979 A18 2.12517 -0.00402 0.00000 -0.01011 -0.01041 2.11477 A19 1.82718 -0.00636 0.00000 -0.05527 -0.05515 1.77203 A20 1.85695 -0.00459 0.00000 0.02985 0.02987 1.88682 A21 1.69875 0.00615 0.00000 0.02092 0.02084 1.71958 A22 2.04705 0.01139 0.00000 0.02345 0.02319 2.07024 A23 2.06021 0.00085 0.00000 0.00647 0.00690 2.06711 A24 1.92271 -0.00914 0.00000 -0.02494 -0.02467 1.89803 A25 1.90200 -0.00514 0.00000 -0.04023 -0.04151 1.86050 A26 1.82213 -0.00672 0.00000 -0.01867 -0.01747 1.80465 A27 1.70199 0.00691 0.00000 -0.01693 -0.01707 1.68492 A28 2.03383 0.01095 0.00000 0.04898 0.04839 2.08222 A29 1.91455 -0.00928 0.00000 -0.01769 -0.01832 1.89623 A30 2.05031 0.00184 0.00000 0.02410 0.02284 2.07315 A31 1.99086 -0.00265 0.00000 -0.00988 -0.00983 1.98103 A32 1.74327 0.00896 0.00000 0.02255 0.02258 1.76586 A33 2.00002 -0.00485 0.00000 -0.00661 -0.00671 1.99331 A34 1.85592 -0.00236 0.00000 -0.00649 -0.00645 1.84947 A35 1.96016 0.00499 0.00000 0.00566 0.00558 1.96574 A36 1.89176 -0.00382 0.00000 -0.00325 -0.00319 1.88857 A37 2.00047 -0.00433 0.00000 -0.00991 -0.00998 1.99049 A38 1.98989 -0.00257 0.00000 -0.01311 -0.01320 1.97669 A39 1.74844 0.00804 0.00000 0.02977 0.02986 1.77831 A40 1.95959 0.00471 0.00000 0.00252 0.00227 1.96186 A41 1.88993 -0.00341 0.00000 -0.00209 -0.00201 1.88792 A42 1.85398 -0.00221 0.00000 -0.00297 -0.00288 1.85110 A43 1.84234 0.00426 0.00000 0.02775 0.02688 1.86922 A44 2.33165 -0.00373 0.00000 -0.04147 -0.04228 2.28937 A45 2.08511 0.00146 0.00000 0.02801 0.02778 2.11289 A46 1.88916 -0.00318 0.00000 -0.01283 -0.01283 1.87633 A47 2.27518 0.00036 0.00000 0.02114 0.02097 2.29615 A48 2.11163 0.00367 0.00000 -0.00464 -0.00498 2.10664 A49 1.84922 0.01784 0.00000 0.03278 0.03258 1.88181 D1 -1.15630 -0.00220 0.00000 -0.00785 -0.00720 -1.16350 D2 -3.11976 0.00306 0.00000 0.01959 0.01974 -3.10003 D3 0.53398 0.00083 0.00000 0.02431 0.02428 0.55826 D4 2.13578 -0.00837 0.00000 -0.06823 -0.06758 2.06820 D5 0.17232 -0.00312 0.00000 -0.04079 -0.04064 0.13167 D6 -2.45713 -0.00535 0.00000 -0.03607 -0.03610 -2.49323 D7 0.02383 0.00001 0.00000 -0.03619 -0.03614 -0.01230 D8 -2.98591 -0.00582 0.00000 -0.06589 -0.06627 -3.05218 D9 3.01878 0.00580 0.00000 0.02121 0.02184 3.04062 D10 0.00904 -0.00003 0.00000 -0.00850 -0.00830 0.00074 D11 -3.14002 0.00104 0.00000 0.04628 0.04642 -3.09360 D12 0.96444 -0.00640 0.00000 0.03317 0.03443 0.99887 D13 -1.01800 0.00235 0.00000 0.04410 0.04439 -0.97361 D14 -1.03527 0.00245 0.00000 0.04765 0.04742 -0.98785 D15 3.06919 -0.00499 0.00000 0.03454 0.03543 3.10462 D16 1.08675 0.00376 0.00000 0.04547 0.04539 1.13214 D17 1.04238 0.00201 0.00000 0.04560 0.04529 1.08766 D18 -1.13635 -0.00543 0.00000 0.03249 0.03330 -1.10305 D19 -3.11879 0.00333 0.00000 0.04342 0.04326 -3.07553 D20 -0.53261 0.00253 0.00000 -0.00456 -0.00452 -0.53712 D21 -2.82503 0.00243 0.00000 0.01472 0.01469 -2.81034 D22 1.48590 0.00148 0.00000 0.00653 0.00660 1.49250 D23 1.19043 0.00524 0.00000 0.02861 0.02849 1.21892 D24 -1.10200 0.00514 0.00000 0.04789 0.04770 -1.05429 D25 -3.07425 0.00419 0.00000 0.03969 0.03961 -3.03464 D26 3.11994 -0.00035 0.00000 -0.00108 -0.00107 3.11886 D27 0.82751 -0.00044 0.00000 0.01820 0.01813 0.84564 D28 -1.14474 -0.00140 0.00000 0.01001 0.01004 -1.13470 D29 1.14905 0.00304 0.00000 -0.00782 -0.00813 1.14093 D30 -2.12754 0.00918 0.00000 0.02380 0.02365 -2.10389 D31 3.11798 -0.00320 0.00000 -0.01913 -0.01944 3.09853 D32 -0.15861 0.00293 0.00000 0.01249 0.01233 -0.14628 D33 -0.56319 -0.00074 0.00000 0.03165 0.03167 -0.53152 D34 2.44340 0.00540 0.00000 0.06328 0.06345 2.50685 D35 -1.04624 0.00600 0.00000 0.05771 0.05687 -0.98937 D36 3.05239 -0.00019 0.00000 0.03280 0.03212 3.08452 D37 0.94138 -0.00271 0.00000 0.01899 0.01903 0.96041 D38 3.13497 0.00470 0.00000 0.04873 0.04831 -3.09991 D39 0.95041 -0.00148 0.00000 0.02383 0.02356 0.97397 D40 -1.16060 -0.00401 0.00000 0.01002 0.01046 -1.15014 D41 1.05505 0.00470 0.00000 0.06209 0.06133 1.11638 D42 -1.12951 -0.00148 0.00000 0.03718 0.03659 -1.09292 D43 3.04267 -0.00401 0.00000 0.02338 0.02349 3.06616 D44 2.81909 -0.00268 0.00000 -0.02956 -0.02957 2.78952 D45 -1.49212 -0.00141 0.00000 -0.02822 -0.02827 -1.52039 D46 0.52529 -0.00259 0.00000 -0.02144 -0.02148 0.50381 D47 1.08482 -0.00538 0.00000 -0.00602 -0.00582 1.07900 D48 3.05680 -0.00411 0.00000 -0.00467 -0.00452 3.05227 D49 -1.20898 -0.00529 0.00000 0.00211 0.00227 -1.20671 D50 -0.86031 0.00043 0.00000 0.02434 0.02431 -0.83600 D51 1.11167 0.00171 0.00000 0.02568 0.02560 1.13727 D52 3.12908 0.00052 0.00000 0.03246 0.03240 -3.12171 D53 0.04498 0.00043 0.00000 -0.05178 -0.05134 -0.00636 D54 2.10010 -0.00496 0.00000 -0.07401 -0.07495 2.02514 D55 -1.79924 -0.00091 0.00000 -0.00527 -0.00588 -1.80512 D56 -1.99170 0.00513 0.00000 -0.01705 -0.01664 -2.00834 D57 0.06341 -0.00025 0.00000 -0.03928 -0.04025 0.02316 D58 2.44726 0.00379 0.00000 0.02946 0.02882 2.47609 D59 1.86818 0.00169 0.00000 -0.02435 -0.02443 1.84375 D60 -2.35989 -0.00370 0.00000 -0.04658 -0.04805 -2.40793 D61 0.02396 0.00035 0.00000 0.02216 0.02103 0.04499 D62 1.97301 -0.00798 0.00000 -0.00897 -0.00955 1.96346 D63 -1.41355 0.00251 0.00000 0.06944 0.06849 -1.34506 D64 -2.37303 -0.01141 0.00000 -0.05921 -0.05964 -2.43267 D65 0.52360 -0.00091 0.00000 0.01920 0.01840 0.54200 D66 0.04420 -0.00312 0.00000 -0.04417 -0.04432 -0.00012 D67 2.94083 0.00737 0.00000 0.03424 0.03372 2.97455 D68 -2.06513 0.00843 0.00000 0.07173 0.07127 -1.99386 D69 1.20714 0.00058 0.00000 0.03963 0.03949 1.24663 D70 -0.08759 0.00309 0.00000 0.01453 0.01372 -0.07387 D71 -3.09851 -0.00476 0.00000 -0.01758 -0.01806 -3.11657 D72 2.28824 0.01153 0.00000 0.09584 0.09494 2.38318 D73 -0.72267 0.00368 0.00000 0.06373 0.06315 -0.65951 D74 0.01182 -0.00033 0.00000 0.00780 0.00786 0.01968 D75 2.31875 -0.00362 0.00000 -0.01851 -0.01854 2.30021 D76 -1.92311 -0.00575 0.00000 -0.02201 -0.02202 -1.94512 D77 -2.29666 0.00331 0.00000 0.02310 0.02319 -2.27348 D78 0.01027 0.00002 0.00000 -0.00321 -0.00321 0.00706 D79 2.05160 -0.00211 0.00000 -0.00671 -0.00669 2.04491 D80 1.94132 0.00571 0.00000 0.02982 0.02987 1.97120 D81 -2.03493 0.00241 0.00000 0.00351 0.00348 -2.03145 D82 0.00640 0.00029 0.00000 0.00001 0.00000 0.00640 D83 -0.09530 0.00330 0.00000 0.04859 0.04933 -0.04597 D84 -3.03376 -0.00445 0.00000 -0.00462 -0.00728 -3.04104 D85 0.11041 -0.00324 0.00000 -0.03733 -0.03784 0.07258 D86 3.13592 0.00350 0.00000 -0.00643 -0.00778 3.12814 Item Value Threshold Converged? Maximum Force 0.039873 0.000450 NO RMS Force 0.007577 0.000300 NO Maximum Displacement 0.192733 0.001800 NO RMS Displacement 0.040577 0.001200 NO Predicted change in Energy=-1.862956D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.551915 -0.199611 0.014254 2 6 0 6.894590 -0.442523 0.295800 3 6 0 5.950248 2.165281 0.387062 4 6 0 5.068395 1.147962 0.054468 5 1 0 4.850597 -1.021039 -0.152554 6 1 0 4.002311 1.345522 -0.081099 7 6 0 7.792203 0.639852 -1.580604 8 1 0 8.858666 0.445954 -1.454846 9 6 0 7.361979 1.920600 -1.572367 10 1 0 8.088280 2.727058 -1.462927 11 1 0 5.566642 3.190821 0.370551 12 1 0 7.241535 -1.477780 0.217476 13 6 0 7.096228 1.896355 1.312652 14 1 0 7.906022 2.635405 1.233966 15 1 0 6.622354 2.068264 2.295740 16 6 0 7.615318 0.436621 1.273943 17 1 0 8.709555 0.383266 1.181207 18 1 0 7.366776 -0.042626 2.236401 19 6 0 7.057547 -0.103934 -2.636308 20 6 0 6.289802 2.063213 -2.570270 21 8 0 6.167665 0.814159 -3.250868 22 8 0 7.223522 -1.211506 -3.091502 23 8 0 5.641479 3.018079 -2.915952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393216 0.000000 3 C 2.427008 2.775023 0.000000 4 C 1.432257 2.433695 1.386803 0.000000 5 H 1.092894 2.171085 3.413657 2.189717 0.000000 6 H 2.190388 3.421175 2.164634 1.092677 2.515016 7 C 2.875267 2.344811 3.097006 3.217261 3.667552 8 H 3.675542 2.777003 3.848065 4.139686 4.462359 9 C 3.207645 3.048418 2.427389 2.916177 4.120212 10 H 4.144949 3.816316 2.882575 3.730381 5.123271 11 H 3.409134 3.869137 1.095061 2.126366 4.304198 12 H 2.128340 1.094651 3.868859 3.412276 2.462137 13 C 2.909263 2.558319 1.497433 2.501044 3.962433 14 H 3.881601 3.372949 2.182501 3.414063 4.962624 15 H 3.390321 3.221478 2.025880 2.878375 4.321696 16 C 2.499848 1.499702 2.558765 2.912034 3.435601 17 H 3.416462 2.181735 3.379352 3.887460 4.317702 18 H 2.873378 2.036862 3.209588 3.385393 3.604935 19 C 3.049846 2.956088 3.939063 3.572708 3.446845 20 C 3.513489 3.854717 2.978511 3.036242 4.174837 21 O 3.473888 3.832300 3.886816 3.499295 3.834340 22 O 3.669321 3.489033 5.012417 4.484282 3.782124 23 O 4.352891 4.884814 3.425275 3.556566 4.957453 6 7 8 9 10 6 H 0.000000 7 C 4.136396 0.000000 8 H 5.126460 1.091217 0.000000 9 C 3.720479 1.351102 2.104391 0.000000 10 H 4.529154 2.111383 2.407695 1.090810 0.000000 11 H 2.460945 3.907374 4.658732 2.934557 3.152043 12 H 4.307291 2.832083 3.018696 3.842789 4.606669 13 C 3.437772 3.230188 3.587324 2.897334 3.062364 14 H 4.316498 3.452100 3.595960 2.946596 2.704598 15 H 3.610588 4.293595 4.658312 3.940951 4.087852 16 C 3.964349 2.867234 2.998715 3.219915 3.600035 17 H 4.967645 2.921468 2.641011 3.429508 3.587589 18 H 4.314787 3.900807 4.011203 4.284972 4.677259 19 C 4.238453 1.485749 2.223120 2.307247 3.233227 20 C 3.455960 2.294037 3.234001 1.471636 2.213916 21 O 3.875376 2.336511 3.256187 2.338368 3.247257 22 O 5.096775 2.456367 2.845965 3.483824 4.348834 23 O 3.677052 3.473433 4.370464 2.443318 2.860562 11 12 13 14 15 11 H 0.000000 12 H 4.962311 0.000000 13 C 2.214233 3.550396 0.000000 14 H 2.554735 4.288715 1.099160 0.000000 15 H 2.465971 4.156560 1.104795 1.759777 0.000000 16 C 3.549479 2.218280 1.549766 2.218277 2.166172 17 H 4.291553 2.558779 2.215749 2.391773 2.904790 18 H 4.144521 2.480203 2.164753 2.909899 2.239094 19 C 4.703128 3.172600 4.426843 4.816940 5.406749 20 C 3.231545 4.606078 3.969287 4.172742 4.877363 21 O 4.373148 4.293668 4.781118 5.143204 5.704768 22 O 5.840509 3.319724 5.391806 5.828739 6.335666 23 O 3.291891 5.708879 4.610385 4.743039 5.387579 16 17 18 19 20 16 C 0.000000 17 H 1.099455 0.000000 18 H 1.103529 1.760077 0.000000 19 C 3.986650 4.188069 4.882896 0.000000 20 C 4.379585 4.769802 5.357099 2.300070 0.000000 21 O 4.765726 5.127393 5.681731 1.418614 1.427679 22 O 4.682621 4.796628 5.456496 1.208910 3.444895 23 O 5.302376 5.756913 6.236290 3.439537 1.204819 21 22 23 21 O 0.000000 22 O 2.289879 0.000000 23 O 2.290482 4.519189 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 -0.991795 0.702108 1.450601 2 6 0 -1.322146 1.413133 0.298922 3 6 0 -1.458928 -1.358183 0.255881 4 6 0 -1.055732 -0.728471 1.423836 5 1 0 -0.768290 1.215982 2.388895 6 1 0 -0.881441 -1.296034 2.341136 7 6 0 0.477638 0.693944 -1.020808 8 1 0 0.313004 1.258069 -1.940271 9 6 0 0.445561 -0.655683 -1.075146 10 1 0 0.278770 -1.147543 -2.034375 11 1 0 -1.459872 -2.453213 0.247669 12 1 0 -1.224621 2.502660 0.339910 13 6 0 -2.423148 -0.683138 -0.669807 14 1 0 -2.403424 -1.085138 -1.692627 15 1 0 -3.390279 -0.997722 -0.238222 16 6 0 -2.358536 0.864916 -0.636203 17 1 0 -2.310804 1.304324 -1.642902 18 1 0 -3.293221 1.238610 -0.183995 19 6 0 1.587612 1.109574 -0.124896 20 6 0 1.483005 -1.187524 -0.177054 21 8 0 2.208960 -0.075336 0.346679 22 8 0 2.071552 2.196102 0.091261 23 8 0 1.824362 -2.316271 0.069913 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2079576 0.8097789 0.6232588 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 803.1633529739 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= 8.69D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.009465 -0.001488 -0.002091 Ang= 1.12 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. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.658721054 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0094 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 -0.005088559 0.012328386 0.016060788 2 6 -0.010894555 -0.007347238 -0.012436712 3 6 -0.010603786 0.002550871 -0.012172999 4 6 0.003406975 -0.016184716 0.015356781 5 1 0.005872133 0.003171273 -0.010327090 6 1 0.006303974 0.001694346 -0.010532010 7 6 0.018382296 -0.028040350 -0.007611832 8 1 -0.006803092 -0.011192670 0.008765677 9 6 -0.001080051 0.029919698 -0.006543493 10 1 -0.011886744 0.004223065 0.011008749 11 1 0.004763765 -0.002988947 -0.002763628 12 1 0.001911452 0.005211377 -0.001933246 13 6 -0.000321651 0.002392997 0.011471246 14 1 -0.002840465 -0.002225798 -0.002788851 15 1 0.007682208 0.000942216 0.001104466 16 6 0.002219930 -0.001920310 0.009996690 17 1 -0.003587003 0.000111383 -0.002503758 18 1 0.006049573 0.003223800 0.000962891 19 6 0.003858024 -0.001826700 -0.022970446 20 6 -0.006849613 0.001829785 -0.020719017 21 8 -0.000430978 -0.001081887 0.024566821 22 8 -0.004437252 0.011810440 0.010352840 23 8 0.004373418 -0.006601022 0.003656135 ------------------------------------------------------------------- Cartesian Forces: Max 0.029919698 RMS 0.010025978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029045143 RMS 0.004691815 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 --- -0.04733 -0.00869 0.00134 0.00344 0.00522 Eigenvalues --- 0.01126 0.01231 0.01280 0.01489 0.01611 Eigenvalues --- 0.01806 0.01974 0.02435 0.02536 0.02577 Eigenvalues --- 0.03051 0.03135 0.03812 0.03950 0.04162 Eigenvalues --- 0.04220 0.04456 0.04528 0.04984 0.05522 Eigenvalues --- 0.06544 0.07030 0.07043 0.07870 0.08083 Eigenvalues --- 0.08895 0.09209 0.09763 0.10000 0.10009 Eigenvalues --- 0.11118 0.11357 0.13782 0.14251 0.17830 Eigenvalues --- 0.17920 0.19643 0.23355 0.26935 0.27881 Eigenvalues --- 0.28135 0.28592 0.28802 0.28961 0.29098 Eigenvalues --- 0.29430 0.29497 0.29610 0.29670 0.29842 Eigenvalues --- 0.30592 0.31477 0.32034 0.34491 0.39533 Eigenvalues --- 0.55737 0.63502 0.66123 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D34 D33 1 0.60192 0.47454 0.16245 0.15166 0.15072 D6 D46 D60 D3 D72 1 -0.13800 -0.13677 -0.12696 -0.12365 0.12092 RFO step: Lambda0=1.292799944D-07 Lambda=-2.72144407D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.564 Iteration 1 RMS(Cart)= 0.05595255 RMS(Int)= 0.00250003 Iteration 2 RMS(Cart)= 0.00340792 RMS(Int)= 0.00066634 Iteration 3 RMS(Cart)= 0.00000246 RMS(Int)= 0.00066633 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63280 -0.00565 0.00000 0.00842 0.00819 2.64099 R2 2.70657 -0.01297 0.00000 -0.05482 -0.05505 2.65152 R3 2.06527 -0.00457 0.00000 -0.00794 -0.00794 2.05732 R4 4.43105 -0.00317 0.00000 -0.22310 -0.22295 4.20810 R5 2.06859 -0.00418 0.00000 -0.00807 -0.00807 2.06052 R6 2.83403 0.01061 0.00000 0.01827 0.01879 2.85281 R7 2.62068 -0.00279 0.00000 0.00522 0.00523 2.62590 R8 4.58710 -0.00389 0.00000 0.00447 0.00423 4.59133 R9 2.06937 -0.00443 0.00000 -0.00950 -0.00950 2.05987 R10 2.82974 0.01093 0.00000 0.01335 0.01315 2.84289 R11 2.06486 -0.00454 0.00000 -0.00746 -0.00746 2.05740 R12 2.06210 -0.00365 0.00000 -0.00687 -0.00687 2.05524 R13 2.55321 0.02905 0.00000 0.03457 0.03454 2.58775 R14 2.80766 -0.00199 0.00000 0.00308 0.00336 2.81102 R15 2.06133 -0.00369 0.00000 -0.01002 -0.01002 2.05131 R16 2.78099 0.00512 0.00000 0.00705 0.00689 2.78788 R17 2.07711 -0.00339 0.00000 -0.00603 -0.00603 2.07109 R18 2.08776 -0.00216 0.00000 -0.00541 -0.00541 2.08235 R19 2.92863 0.00445 0.00000 0.00703 0.00743 2.93606 R20 2.07767 -0.00337 0.00000 -0.00480 -0.00480 2.07287 R21 2.08537 -0.00192 0.00000 -0.00694 -0.00694 2.07843 R22 2.68079 -0.00825 0.00000 0.05399 0.05398 2.73477 R23 2.28451 -0.01533 0.00000 -0.01650 -0.01650 2.26801 R24 2.69792 -0.00909 0.00000 -0.03886 -0.03913 2.65879 R25 2.27678 -0.00863 0.00000 -0.00005 -0.00005 2.27673 A1 2.07569 0.00367 0.00000 -0.00097 -0.00185 2.07385 A2 2.11557 -0.00268 0.00000 -0.00852 -0.01106 2.10451 A3 2.08842 -0.00057 0.00000 0.01865 0.01606 2.10448 A4 1.69786 0.00118 0.00000 0.03128 0.03164 1.72950 A5 2.04416 0.00151 0.00000 0.00874 0.00871 2.05287 A6 2.08604 -0.00070 0.00000 -0.00797 -0.00823 2.07781 A7 1.83172 -0.00447 0.00000 -0.04754 -0.04734 1.78438 A8 1.63821 0.00106 0.00000 0.02493 0.02447 1.66269 A9 2.03617 0.00025 0.00000 -0.00580 -0.00558 2.03059 A10 1.67326 0.00073 0.00000 0.00919 0.00933 1.68260 A11 2.04950 0.00193 0.00000 0.01604 0.01541 2.06491 A12 2.09803 -0.00148 0.00000 0.00073 0.00088 2.09891 A13 1.86081 -0.00487 0.00000 -0.03407 -0.03372 1.82708 A14 1.60657 0.00184 0.00000 -0.01786 -0.01842 1.58815 A15 2.03264 0.00052 0.00000 0.00294 0.00252 2.03516 A16 2.07403 0.00388 0.00000 0.00534 0.00562 2.07965 A17 2.08979 -0.00092 0.00000 0.01383 0.01199 2.10178 A18 2.11477 -0.00246 0.00000 -0.01122 -0.01309 2.10168 A19 1.77203 -0.00537 0.00000 -0.08154 -0.08147 1.69056 A20 1.88682 -0.00294 0.00000 0.03404 0.03292 1.91975 A21 1.71958 0.00354 0.00000 0.01864 0.01945 1.73903 A22 2.07024 0.00810 0.00000 0.03254 0.03299 2.10323 A23 2.06711 0.00063 0.00000 -0.00171 -0.00242 2.06469 A24 1.89803 -0.00534 0.00000 -0.00681 -0.00695 1.89108 A25 1.86050 -0.00323 0.00000 -0.03634 -0.03664 1.82385 A26 1.80465 -0.00549 0.00000 -0.04837 -0.04683 1.75782 A27 1.68492 0.00394 0.00000 -0.00947 -0.00980 1.67512 A28 2.08222 0.00739 0.00000 0.04796 0.04556 2.12777 A29 1.89623 -0.00486 0.00000 0.00398 0.00348 1.89971 A30 2.07315 0.00072 0.00000 0.01353 0.01183 2.08498 A31 1.98103 -0.00224 0.00000 -0.02141 -0.02149 1.95954 A32 1.76586 0.00651 0.00000 0.04167 0.04178 1.80763 A33 1.99331 -0.00288 0.00000 -0.01142 -0.01200 1.98131 A34 1.84947 -0.00152 0.00000 -0.00389 -0.00366 1.84582 A35 1.96574 0.00284 0.00000 -0.00332 -0.00376 1.96198 A36 1.88857 -0.00235 0.00000 0.00573 0.00575 1.89433 A37 1.99049 -0.00213 0.00000 -0.01090 -0.01074 1.97975 A38 1.97669 -0.00221 0.00000 -0.02257 -0.02315 1.95354 A39 1.77831 0.00550 0.00000 0.03952 0.03955 1.81785 A40 1.96186 0.00243 0.00000 -0.00676 -0.00744 1.95442 A41 1.88792 -0.00199 0.00000 0.00857 0.00832 1.89624 A42 1.85110 -0.00133 0.00000 -0.00026 0.00012 1.85121 A43 1.86922 0.00137 0.00000 -0.01063 -0.01216 1.85705 A44 2.28937 -0.00201 0.00000 0.00911 0.00787 2.29724 A45 2.11289 0.00171 0.00000 0.01527 0.01400 2.12689 A46 1.87633 -0.00167 0.00000 0.00769 0.00642 1.88275 A47 2.29615 0.00007 0.00000 -0.00986 -0.00985 2.28631 A48 2.10664 0.00207 0.00000 0.00662 0.00666 2.11330 A49 1.88181 0.01074 0.00000 0.01166 0.01057 1.89237 D1 -1.16350 -0.00149 0.00000 0.00889 0.00929 -1.15421 D2 -3.10003 0.00255 0.00000 0.04300 0.04294 -3.05708 D3 0.55826 0.00031 0.00000 0.05484 0.05479 0.61305 D4 2.06820 -0.00693 0.00000 -0.10979 -0.10897 1.95923 D5 0.13167 -0.00290 0.00000 -0.07567 -0.07532 0.05635 D6 -2.49323 -0.00514 0.00000 -0.06384 -0.06347 -2.55670 D7 -0.01230 0.00009 0.00000 -0.03654 -0.03666 -0.04896 D8 -3.05218 -0.00527 0.00000 -0.12349 -0.12481 3.10620 D9 3.04062 0.00533 0.00000 0.07884 0.08017 3.12079 D10 0.00074 -0.00003 0.00000 -0.00811 -0.00798 -0.00724 D11 -3.09360 0.00141 0.00000 0.04979 0.05025 -3.04335 D12 0.99887 -0.00361 0.00000 0.04025 0.04175 1.04062 D13 -0.97361 0.00164 0.00000 0.02962 0.03015 -0.94346 D14 -0.98785 0.00213 0.00000 0.05672 0.05647 -0.93138 D15 3.10462 -0.00289 0.00000 0.04719 0.04798 -3.13059 D16 1.13214 0.00236 0.00000 0.03656 0.03637 1.16852 D17 1.08766 0.00175 0.00000 0.04843 0.04784 1.13551 D18 -1.10305 -0.00327 0.00000 0.03890 0.03935 -1.06371 D19 -3.07553 0.00198 0.00000 0.02827 0.02774 -3.04779 D20 -0.53712 0.00145 0.00000 -0.03145 -0.03125 -0.56837 D21 -2.81034 0.00204 0.00000 0.00996 0.00978 -2.80056 D22 1.49250 0.00143 0.00000 -0.00246 -0.00228 1.49022 D23 1.21892 0.00333 0.00000 0.01819 0.01838 1.23731 D24 -1.05429 0.00391 0.00000 0.05961 0.05941 -0.99489 D25 -3.03464 0.00331 0.00000 0.04718 0.04735 -2.98729 D26 3.11886 -0.00114 0.00000 -0.02385 -0.02368 3.09519 D27 0.84564 -0.00056 0.00000 0.01756 0.01735 0.86299 D28 -1.13470 -0.00117 0.00000 0.00513 0.00529 -1.12940 D29 1.14093 0.00188 0.00000 -0.01695 -0.01747 1.12345 D30 -2.10389 0.00741 0.00000 0.07282 0.07218 -2.03171 D31 3.09853 -0.00277 0.00000 -0.04618 -0.04649 3.05205 D32 -0.14628 0.00277 0.00000 0.04360 0.04317 -0.10311 D33 -0.53152 -0.00047 0.00000 -0.00167 -0.00165 -0.53316 D34 2.50685 0.00507 0.00000 0.08811 0.08801 2.59486 D35 -0.98937 0.00347 0.00000 0.06083 0.06011 -0.92925 D36 3.08452 -0.00046 0.00000 0.05029 0.04930 3.13382 D37 0.96041 -0.00107 0.00000 0.05283 0.05212 1.01253 D38 -3.09991 0.00254 0.00000 0.04983 0.04977 -3.05014 D39 0.97397 -0.00140 0.00000 0.03929 0.03896 1.01293 D40 -1.15014 -0.00201 0.00000 0.04183 0.04178 -1.10836 D41 1.11638 0.00231 0.00000 0.06000 0.05930 1.17568 D42 -1.09292 -0.00162 0.00000 0.04946 0.04849 -1.04443 D43 3.06616 -0.00223 0.00000 0.05200 0.05131 3.11746 D44 2.78952 -0.00228 0.00000 -0.02191 -0.02174 2.76778 D45 -1.52039 -0.00132 0.00000 -0.01179 -0.01188 -1.53227 D46 0.50381 -0.00148 0.00000 0.01482 0.01466 0.51848 D47 1.07900 -0.00405 0.00000 -0.02209 -0.02178 1.05722 D48 3.05227 -0.00309 0.00000 -0.01197 -0.01192 3.04036 D49 -1.20671 -0.00325 0.00000 0.01464 0.01463 -1.19208 D50 -0.83600 0.00039 0.00000 0.02572 0.02585 -0.81015 D51 1.13727 0.00135 0.00000 0.03584 0.03571 1.17298 D52 -3.12171 0.00119 0.00000 0.06244 0.06225 -3.05946 D53 -0.00636 0.00060 0.00000 -0.05308 -0.05339 -0.05975 D54 2.02514 -0.00451 0.00000 -0.11476 -0.11640 1.90874 D55 -1.80512 -0.00062 0.00000 -0.02887 -0.02874 -1.83386 D56 -2.00834 0.00480 0.00000 0.00687 0.00746 -2.00088 D57 0.02316 -0.00032 0.00000 -0.05481 -0.05555 -0.03239 D58 2.47609 0.00358 0.00000 0.03108 0.03211 2.50819 D59 1.84375 0.00099 0.00000 -0.01954 -0.01918 1.82457 D60 -2.40793 -0.00412 0.00000 -0.08122 -0.08219 -2.49012 D61 0.04499 -0.00023 0.00000 0.00467 0.00547 0.05046 D62 1.96346 -0.00552 0.00000 -0.01532 -0.01536 1.94809 D63 -1.34506 0.00233 0.00000 0.08293 0.08262 -1.26244 D64 -2.43267 -0.00948 0.00000 -0.10102 -0.10050 -2.53317 D65 0.54200 -0.00163 0.00000 -0.00277 -0.00252 0.53948 D66 -0.00012 -0.00218 0.00000 -0.05866 -0.05793 -0.05805 D67 2.97455 0.00566 0.00000 0.03959 0.04005 3.01460 D68 -1.99386 0.00564 0.00000 0.09173 0.09240 -1.90146 D69 1.24663 -0.00021 0.00000 0.03722 0.03785 1.28448 D70 -0.07387 0.00253 0.00000 0.04954 0.04971 -0.02416 D71 -3.11657 -0.00332 0.00000 -0.00498 -0.00484 -3.12141 D72 2.38318 0.00945 0.00000 0.15061 0.15034 2.53352 D73 -0.65951 0.00360 0.00000 0.09610 0.09579 -0.56372 D74 0.01968 -0.00033 0.00000 -0.00015 -0.00001 0.01966 D75 2.30021 -0.00318 0.00000 -0.04900 -0.04882 2.25140 D76 -1.94512 -0.00466 0.00000 -0.04784 -0.04778 -1.99290 D77 -2.27348 0.00291 0.00000 0.04503 0.04508 -2.22840 D78 0.00706 0.00006 0.00000 -0.00383 -0.00372 0.00334 D79 2.04491 -0.00142 0.00000 -0.00266 -0.00268 2.04223 D80 1.97120 0.00462 0.00000 0.04810 0.04812 2.01932 D81 -2.03145 0.00177 0.00000 -0.00075 -0.00068 -2.03213 D82 0.00640 0.00029 0.00000 0.00042 0.00035 0.00676 D83 -0.04597 0.00326 0.00000 0.08819 0.08854 0.04257 D84 -3.04104 -0.00321 0.00000 0.00232 0.00269 -3.03835 D85 0.07258 -0.00321 0.00000 -0.08569 -0.08582 -0.01324 D86 3.12814 0.00177 0.00000 -0.03940 -0.03887 3.08927 Item Value Threshold Converged? Maximum Force 0.029045 0.000450 NO RMS Force 0.004692 0.000300 NO Maximum Displacement 0.239669 0.001800 NO RMS Displacement 0.057759 0.001200 NO Predicted change in Energy=-1.510963D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.562564 -0.207267 0.015581 2 6 0 6.922741 -0.417398 0.258307 3 6 0 5.922048 2.146092 0.378722 4 6 0 5.064189 1.103950 0.048694 5 1 0 4.906588 -1.043261 -0.221176 6 1 0 4.015772 1.300913 -0.168938 7 6 0 7.761686 0.599411 -1.536419 8 1 0 8.800513 0.325432 -1.367264 9 6 0 7.383004 1.915332 -1.548829 10 1 0 8.090169 2.717718 -1.363315 11 1 0 5.543341 3.166411 0.317824 12 1 0 7.304896 -1.432693 0.148488 13 6 0 7.076135 1.910517 1.314555 14 1 0 7.863056 2.664967 1.201799 15 1 0 6.639231 2.080555 2.311777 16 6 0 7.632900 0.461039 1.259830 17 1 0 8.720833 0.444101 1.120757 18 1 0 7.442114 -0.025722 2.227480 19 6 0 7.008598 -0.114709 -2.602078 20 6 0 6.328134 2.098096 -2.563872 21 8 0 6.106388 0.855199 -3.184846 22 8 0 7.096695 -1.233562 -3.027326 23 8 0 5.732037 3.084267 -2.915528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397552 0.000000 3 C 2.408194 2.754517 0.000000 4 C 1.403127 2.410944 1.389568 0.000000 5 H 1.088689 2.164828 3.400442 2.169835 0.000000 6 H 2.168229 3.403762 2.155956 1.088731 2.508272 7 C 2.809906 2.226830 3.073151 3.169169 3.546805 8 H 3.560947 2.592355 3.827379 4.070767 4.283631 9 C 3.204186 2.986505 2.429629 2.930413 4.080266 10 H 4.104349 3.717728 2.839402 3.708716 5.058126 11 H 3.387244 3.840569 1.090036 2.134423 4.291540 12 H 2.134258 1.090380 3.843564 3.386043 2.457680 13 C 2.909165 2.560933 1.504392 2.510156 3.973690 14 H 3.866407 3.357878 2.171221 3.405889 4.951416 15 H 3.415532 3.246057 2.062850 2.925075 4.379056 16 C 2.506208 1.509644 2.557884 2.911780 3.448054 17 H 3.408865 2.172357 3.358659 3.867269 4.308306 18 H 2.908292 2.073838 3.231916 3.417279 3.668814 19 C 2.991942 2.877637 3.895764 3.506058 3.308980 20 C 3.543215 3.827004 2.970871 3.067798 4.168590 21 O 3.415744 3.760483 3.794654 3.406440 3.718469 22 O 3.558950 3.389951 4.939941 4.365426 3.564725 23 O 4.410704 4.873670 3.430504 3.626884 4.997738 6 7 8 9 10 6 H 0.000000 7 C 4.048949 0.000000 8 H 5.028051 1.087584 0.000000 9 C 3.690510 1.369380 2.137775 0.000000 10 H 4.476002 2.150602 2.495523 1.085505 0.000000 11 H 2.459774 3.866363 4.638950 2.904127 3.084459 12 H 4.288555 2.678996 2.761409 3.754499 4.486437 13 C 3.455169 3.212015 3.560636 2.879785 2.975034 14 H 4.305945 3.431419 3.598936 2.891083 2.575689 15 H 3.693823 4.273442 4.613777 3.935070 4.002187 16 C 3.978741 2.802631 2.878078 3.172693 3.490356 17 H 4.953286 2.829253 2.492124 3.328814 3.426031 18 H 4.386638 3.828820 3.858853 4.246375 4.565112 19 C 4.108669 1.487527 2.220236 2.317451 3.275206 20 C 3.423190 2.314473 3.269077 1.475285 2.220369 21 O 3.696625 2.350053 3.292805 2.330275 3.274499 22 O 4.907752 2.454548 2.844163 3.490482 4.400970 23 O 3.697253 3.492266 4.407248 2.441304 2.846842 11 12 13 14 15 11 H 0.000000 12 H 4.927831 0.000000 13 C 2.218152 3.548113 0.000000 14 H 2.532575 4.267532 1.095971 0.000000 15 H 2.521093 4.179216 1.101930 1.752523 0.000000 16 C 3.545796 2.220110 1.553696 2.216673 2.171820 17 H 4.260532 2.544119 2.212005 2.382141 2.903373 18 H 4.176342 2.514082 2.171726 2.910158 2.255688 19 C 4.630179 3.064391 4.409775 4.788129 5.394589 20 C 3.171967 4.558227 3.954351 4.105802 4.885596 21 O 4.234078 4.216869 4.722152 5.060019 5.656702 22 O 5.741315 3.188855 5.360746 5.802701 6.300688 23 O 3.239895 5.680230 4.591067 4.655044 5.399552 16 17 18 19 20 16 C 0.000000 17 H 1.096917 0.000000 18 H 1.099856 1.755190 0.000000 19 C 3.954184 4.135640 4.849793 0.000000 20 C 4.359251 4.694380 5.358042 2.315382 0.000000 21 O 4.716009 5.053963 5.643887 1.447178 1.406973 22 O 4.641001 4.760145 5.402887 1.200179 3.450423 23 O 5.284715 5.674061 6.248754 3.458512 1.204793 21 22 23 21 O 0.000000 22 O 2.316990 0.000000 23 O 2.276272 4.529727 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 -0.976102 0.765333 1.417128 2 6 0 -1.301096 1.389676 0.209764 3 6 0 -1.403271 -1.358541 0.365425 4 6 0 -1.000804 -0.636071 1.482097 5 1 0 -0.683223 1.354876 2.284253 6 1 0 -0.720451 -1.150457 2.399781 7 6 0 0.418204 0.691681 -1.021327 8 1 0 0.188204 1.276363 -1.909068 9 6 0 0.431225 -0.676614 -1.074263 10 1 0 0.186818 -1.218071 -1.982785 11 1 0 -1.336597 -2.445934 0.401633 12 1 0 -1.197735 2.473884 0.157450 13 6 0 -2.406291 -0.776565 -0.592934 14 1 0 -2.357299 -1.246654 -1.581756 15 1 0 -3.376566 -1.077709 -0.166168 16 6 0 -2.361274 0.774490 -0.671482 17 1 0 -2.291425 1.131312 -1.706386 18 1 0 -3.305994 1.174257 -0.274779 19 6 0 1.542179 1.137559 -0.154949 20 6 0 1.507910 -1.177157 -0.198665 21 8 0 2.163790 -0.064156 0.358669 22 8 0 1.980837 2.229081 0.082931 23 8 0 1.879147 -2.299251 0.035032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2062739 0.8278047 0.6335618 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 806.8442020187 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= 8.47D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999820 0.015238 -0.005702 -0.009731 Ang= 2.17 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. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.671464160 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 -0.000566067 -0.001732735 0.010532935 2 6 -0.003621256 -0.001173121 -0.008535023 3 6 -0.001557215 0.000464903 -0.010504029 4 6 -0.002124888 -0.000147874 0.012385103 5 1 0.002732950 0.002045881 -0.007455835 6 1 0.003332808 0.000797586 -0.007328285 7 6 0.011129028 -0.019924247 -0.005937392 8 1 -0.004229004 -0.006913339 0.005241301 9 6 -0.003976226 0.018873087 -0.003518061 10 1 -0.007677903 0.003311649 0.007921955 11 1 0.002534709 -0.000884178 -0.002080012 12 1 0.001266382 0.002261987 -0.001155575 13 6 -0.001571287 0.000389720 0.007205936 14 1 -0.001038661 -0.001142967 -0.001735995 15 1 0.004251261 0.000619248 0.000867310 16 6 0.000688396 -0.001071359 0.005201428 17 1 -0.001551690 0.000137157 -0.001284603 18 1 0.003282788 0.001650279 0.000840522 19 6 -0.007092884 0.013236207 -0.013273145 20 6 -0.003103127 -0.000172169 -0.009612859 21 8 0.008746830 -0.013876731 0.017577235 22 8 -0.002566430 0.005866295 0.003133943 23 8 0.002711484 -0.002615280 0.001513144 ------------------------------------------------------------------- Cartesian Forces: Max 0.019924247 RMS 0.006666235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018634172 RMS 0.003094795 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 --- -0.04750 -0.00379 0.00134 0.00406 0.00537 Eigenvalues --- 0.01125 0.01231 0.01323 0.01450 0.01644 Eigenvalues --- 0.01808 0.01985 0.02420 0.02511 0.02602 Eigenvalues --- 0.03113 0.03235 0.03884 0.03900 0.04163 Eigenvalues --- 0.04221 0.04454 0.04534 0.05172 0.06138 Eigenvalues --- 0.06537 0.06988 0.07011 0.07846 0.08076 Eigenvalues --- 0.08824 0.09149 0.09654 0.09795 0.10043 Eigenvalues --- 0.11296 0.11381 0.13788 0.14251 0.17859 Eigenvalues --- 0.17940 0.19602 0.23178 0.26924 0.27880 Eigenvalues --- 0.28126 0.28594 0.28802 0.28964 0.29097 Eigenvalues --- 0.29441 0.29491 0.29612 0.29670 0.29842 Eigenvalues --- 0.30591 0.31471 0.32036 0.34477 0.39518 Eigenvalues --- 0.55725 0.63474 0.66061 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D33 D46 1 0.59114 0.51650 0.16355 0.14964 -0.13865 D34 D3 D6 D20 R7 1 0.13842 -0.13374 -0.12950 0.12332 -0.11826 RFO step: Lambda0=4.252137382D-04 Lambda=-1.94942053D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.541 Iteration 1 RMS(Cart)= 0.05239999 RMS(Int)= 0.00153846 Iteration 2 RMS(Cart)= 0.00172451 RMS(Int)= 0.00057272 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00057272 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64099 -0.00279 0.00000 -0.00799 -0.00816 2.63283 R2 2.65152 -0.00025 0.00000 0.05452 0.05441 2.70594 R3 2.05732 -0.00159 0.00000 -0.00207 -0.00207 2.05526 R4 4.20810 -0.00322 0.00000 -0.15479 -0.15501 4.05309 R5 2.06052 -0.00155 0.00000 -0.00115 -0.00115 2.05937 R6 2.85281 0.00620 0.00000 0.01482 0.01519 2.86800 R7 2.62590 -0.00244 0.00000 -0.01650 -0.01642 2.60949 R8 4.59133 -0.00524 0.00000 0.09648 0.09646 4.68779 R9 2.05987 -0.00159 0.00000 -0.00112 -0.00112 2.05875 R10 2.84289 0.00657 0.00000 0.00917 0.00921 2.85210 R11 2.05740 -0.00160 0.00000 -0.00141 -0.00141 2.05599 R12 2.05524 -0.00148 0.00000 -0.00306 -0.00306 2.05217 R13 2.58775 0.01721 0.00000 0.02140 0.02112 2.60888 R14 2.81102 -0.00267 0.00000 0.01106 0.01111 2.82213 R15 2.05131 -0.00120 0.00000 -0.00339 -0.00339 2.04792 R16 2.78788 0.00061 0.00000 -0.01217 -0.01214 2.77575 R17 2.07109 -0.00136 0.00000 -0.00114 -0.00114 2.06995 R18 2.08235 -0.00080 0.00000 -0.00214 -0.00214 2.08021 R19 2.93606 0.00357 0.00000 0.00667 0.00720 2.94326 R20 2.07287 -0.00139 0.00000 -0.00061 -0.00061 2.07227 R21 2.07843 -0.00055 0.00000 -0.00302 -0.00302 2.07541 R22 2.73477 -0.01863 0.00000 -0.15612 -0.15623 2.57854 R23 2.26801 -0.00677 0.00000 0.01554 0.01554 2.28355 R24 2.65879 -0.00259 0.00000 0.03287 0.03268 2.69147 R25 2.27673 -0.00393 0.00000 -0.00619 -0.00619 2.27054 A1 2.07385 0.00120 0.00000 -0.00891 -0.00935 2.06450 A2 2.10451 -0.00087 0.00000 0.00766 0.00566 2.11018 A3 2.10448 -0.00043 0.00000 -0.00120 -0.00315 2.10133 A4 1.72950 0.00093 0.00000 0.02047 0.02073 1.75023 A5 2.05287 0.00039 0.00000 0.00330 0.00311 2.05598 A6 2.07781 -0.00046 0.00000 -0.00423 -0.00454 2.07326 A7 1.78438 -0.00247 0.00000 -0.04456 -0.04423 1.74015 A8 1.66269 0.00037 0.00000 0.02894 0.02829 1.69098 A9 2.03059 0.00064 0.00000 -0.00186 -0.00138 2.02921 A10 1.68260 0.00098 0.00000 -0.00445 -0.00406 1.67854 A11 2.06491 0.00021 0.00000 0.01036 0.00947 2.07438 A12 2.09891 -0.00080 0.00000 0.00656 0.00625 2.10517 A13 1.82708 -0.00284 0.00000 -0.02248 -0.02225 1.80483 A14 1.58815 0.00070 0.00000 -0.02872 -0.02911 1.55904 A15 2.03516 0.00105 0.00000 0.00693 0.00641 2.04157 A16 2.07965 0.00159 0.00000 -0.00403 -0.00359 2.07606 A17 2.10178 -0.00061 0.00000 -0.00228 -0.00383 2.09795 A18 2.10168 -0.00093 0.00000 0.00723 0.00569 2.10737 A19 1.69056 -0.00355 0.00000 -0.07114 -0.07063 1.61993 A20 1.91975 -0.00204 0.00000 0.02206 0.02112 1.94087 A21 1.73903 0.00303 0.00000 0.02993 0.03034 1.76937 A22 2.10323 0.00511 0.00000 0.03511 0.03487 2.13810 A23 2.06469 0.00092 0.00000 0.00675 0.00699 2.07168 A24 1.89108 -0.00405 0.00000 -0.02493 -0.02458 1.86650 A25 1.82385 -0.00058 0.00000 -0.02406 -0.02519 1.79866 A26 1.75782 -0.00452 0.00000 -0.05531 -0.05360 1.70423 A27 1.67512 0.00301 0.00000 -0.01210 -0.01181 1.66331 A28 2.12777 0.00438 0.00000 0.04658 0.04456 2.17233 A29 1.89971 -0.00446 0.00000 -0.01081 -0.01104 1.88867 A30 2.08498 0.00148 0.00000 0.02030 0.01803 2.10301 A31 1.95954 -0.00134 0.00000 -0.01428 -0.01441 1.94512 A32 1.80763 0.00361 0.00000 0.02441 0.02451 1.83214 A33 1.98131 -0.00113 0.00000 -0.00064 -0.00084 1.98047 A34 1.84582 -0.00068 0.00000 -0.00212 -0.00202 1.84380 A35 1.96198 0.00084 0.00000 -0.00746 -0.00753 1.95446 A36 1.89433 -0.00105 0.00000 0.00358 0.00342 1.89774 A37 1.97975 -0.00078 0.00000 -0.00005 0.00007 1.97982 A38 1.95354 -0.00131 0.00000 -0.01568 -0.01576 1.93778 A39 1.81785 0.00298 0.00000 0.02384 0.02365 1.84150 A40 1.95442 0.00082 0.00000 -0.00937 -0.00977 1.94465 A41 1.89624 -0.00089 0.00000 0.00400 0.00395 1.90019 A42 1.85121 -0.00067 0.00000 0.00066 0.00084 1.85205 A43 1.85705 0.00344 0.00000 0.03296 0.03269 1.88974 A44 2.29724 -0.00056 0.00000 -0.02424 -0.02437 2.27287 A45 2.12689 -0.00265 0.00000 -0.00669 -0.00679 2.12010 A46 1.88275 -0.00208 0.00000 -0.01507 -0.01524 1.86751 A47 2.28631 -0.00002 0.00000 0.02043 0.02046 2.30676 A48 2.11330 0.00221 0.00000 -0.00470 -0.00470 2.10860 A49 1.89237 0.00712 0.00000 0.01697 0.01655 1.90893 D1 -1.15421 -0.00045 0.00000 -0.01232 -0.01178 -1.16598 D2 -3.05708 0.00176 0.00000 0.02672 0.02685 -3.03024 D3 0.61305 0.00042 0.00000 0.03281 0.03280 0.64584 D4 1.95923 -0.00440 0.00000 -0.11189 -0.11163 1.84760 D5 0.05635 -0.00219 0.00000 -0.07286 -0.07301 -0.01666 D6 -2.55670 -0.00353 0.00000 -0.06677 -0.06706 -2.62376 D7 -0.04896 0.00024 0.00000 -0.03268 -0.03269 -0.08165 D8 3.10620 -0.00405 0.00000 -0.11048 -0.11037 2.99582 D9 3.12079 0.00420 0.00000 0.06675 0.06649 -3.09591 D10 -0.00724 -0.00009 0.00000 -0.01105 -0.01119 -0.01843 D11 -3.04335 0.00137 0.00000 0.08003 0.08045 -2.96290 D12 1.04062 -0.00171 0.00000 0.06906 0.07018 1.11080 D13 -0.94346 0.00210 0.00000 0.07521 0.07532 -0.86814 D14 -0.93138 0.00133 0.00000 0.07658 0.07664 -0.85473 D15 -3.13059 -0.00175 0.00000 0.06561 0.06636 -3.06422 D16 1.16852 0.00206 0.00000 0.07176 0.07151 1.24002 D17 1.13551 0.00156 0.00000 0.07332 0.07309 1.20859 D18 -1.06371 -0.00152 0.00000 0.06235 0.06281 -1.00090 D19 -3.04779 0.00229 0.00000 0.06850 0.06795 -2.97984 D20 -0.56837 0.00024 0.00000 -0.01806 -0.01828 -0.58665 D21 -2.80056 0.00090 0.00000 0.00844 0.00827 -2.79229 D22 1.49022 0.00063 0.00000 0.00162 0.00163 1.49185 D23 1.23731 0.00144 0.00000 0.02202 0.02177 1.25908 D24 -0.99489 0.00210 0.00000 0.04852 0.04832 -0.94657 D25 -2.98729 0.00183 0.00000 0.04170 0.04168 -2.94561 D26 3.09519 -0.00102 0.00000 -0.01358 -0.01376 3.08142 D27 0.86299 -0.00036 0.00000 0.01292 0.01278 0.87578 D28 -1.12940 -0.00063 0.00000 0.00610 0.00614 -1.12326 D29 1.12345 0.00034 0.00000 -0.02126 -0.02178 1.10167 D30 -2.03171 0.00464 0.00000 0.05647 0.05626 -1.97545 D31 3.05205 -0.00233 0.00000 -0.04721 -0.04761 3.00444 D32 -0.10311 0.00196 0.00000 0.03051 0.03043 -0.07268 D33 -0.53316 -0.00093 0.00000 0.01391 0.01375 -0.51942 D34 2.59486 0.00336 0.00000 0.09163 0.09179 2.68665 D35 -0.92925 0.00137 0.00000 0.05626 0.05552 -0.87374 D36 3.13382 -0.00117 0.00000 0.04042 0.03958 -3.10979 D37 1.01253 -0.00250 0.00000 0.03588 0.03542 1.04795 D38 -3.05014 0.00160 0.00000 0.05338 0.05316 -2.99698 D39 1.01293 -0.00094 0.00000 0.03754 0.03722 1.05015 D40 -1.10836 -0.00226 0.00000 0.03300 0.03306 -1.07530 D41 1.17568 0.00074 0.00000 0.05846 0.05777 1.23345 D42 -1.04443 -0.00180 0.00000 0.04262 0.04183 -1.00260 D43 3.11746 -0.00312 0.00000 0.03808 0.03767 -3.12805 D44 2.76778 -0.00092 0.00000 -0.02003 -0.02002 2.74776 D45 -1.53227 -0.00032 0.00000 -0.01534 -0.01545 -1.54772 D46 0.51848 0.00008 0.00000 0.00367 0.00364 0.52211 D47 1.05722 -0.00240 0.00000 0.00148 0.00146 1.05868 D48 3.04036 -0.00180 0.00000 0.00617 0.00604 3.04639 D49 -1.19208 -0.00140 0.00000 0.02518 0.02512 -1.16696 D50 -0.81015 0.00026 0.00000 0.04092 0.04097 -0.76918 D51 1.17298 0.00086 0.00000 0.04561 0.04555 1.21853 D52 -3.05946 0.00126 0.00000 0.06463 0.06463 -2.99483 D53 -0.05975 0.00033 0.00000 -0.06630 -0.06639 -0.12614 D54 1.90874 -0.00360 0.00000 -0.13164 -0.13328 1.77547 D55 -1.83386 -0.00128 0.00000 -0.03960 -0.04013 -1.87399 D56 -2.00088 0.00342 0.00000 -0.01151 -0.01087 -2.01175 D57 -0.03239 -0.00051 0.00000 -0.07685 -0.07776 -0.11015 D58 2.50819 0.00181 0.00000 0.01519 0.01539 2.52358 D59 1.82457 0.00091 0.00000 -0.03344 -0.03366 1.79091 D60 -2.49012 -0.00303 0.00000 -0.09878 -0.10055 -2.59067 D61 0.05046 -0.00071 0.00000 -0.00674 -0.00740 0.04306 D62 1.94809 -0.00309 0.00000 0.01152 0.01036 1.95846 D63 -1.26244 0.00073 0.00000 0.04661 0.04573 -1.21671 D64 -2.53317 -0.00519 0.00000 -0.05228 -0.05270 -2.58587 D65 0.53948 -0.00137 0.00000 -0.01719 -0.01733 0.52215 D66 -0.05805 -0.00079 0.00000 -0.01771 -0.01767 -0.07572 D67 3.01460 0.00304 0.00000 0.01737 0.01771 3.03231 D68 -1.90146 0.00215 0.00000 0.05981 0.05985 -1.84161 D69 1.28448 -0.00058 0.00000 0.04241 0.04283 1.32731 D70 -0.02416 0.00174 0.00000 0.02676 0.02607 0.00191 D71 -3.12141 -0.00100 0.00000 0.00936 0.00905 -3.11236 D72 2.53352 0.00522 0.00000 0.12705 0.12600 2.65952 D73 -0.56372 0.00249 0.00000 0.10966 0.10898 -0.45475 D74 0.01966 -0.00024 0.00000 0.00057 0.00043 0.02009 D75 2.25140 -0.00200 0.00000 -0.02921 -0.02929 2.22211 D76 -1.99290 -0.00289 0.00000 -0.03137 -0.03151 -2.02441 D77 -2.22840 0.00188 0.00000 0.02778 0.02771 -2.20069 D78 0.00334 0.00012 0.00000 -0.00200 -0.00202 0.00132 D79 2.04223 -0.00077 0.00000 -0.00416 -0.00423 2.03799 D80 2.01932 0.00289 0.00000 0.03248 0.03241 2.05173 D81 -2.03213 0.00113 0.00000 0.00270 0.00269 -2.02944 D82 0.00676 0.00024 0.00000 0.00054 0.00047 0.00723 D83 0.04257 0.00211 0.00000 0.03484 0.03488 0.07745 D84 -3.03835 -0.00132 0.00000 0.00503 0.00426 -3.03409 D85 -0.01324 -0.00220 0.00000 -0.03775 -0.03777 -0.05101 D86 3.08927 0.00016 0.00000 -0.02161 -0.02228 3.06700 Item Value Threshold Converged? Maximum Force 0.018634 0.000450 NO RMS Force 0.003095 0.000300 NO Maximum Displacement 0.270819 0.001800 NO RMS Displacement 0.052506 0.001200 NO Predicted change in Energy=-9.600565D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.588383 -0.234008 0.021175 2 6 0 6.955338 -0.398352 0.234555 3 6 0 5.881551 2.141546 0.398281 4 6 0 5.050486 1.092527 0.058104 5 1 0 4.966071 -1.071867 -0.284741 6 1 0 4.018883 1.273245 -0.236597 7 6 0 7.734435 0.560623 -1.518603 8 1 0 8.742342 0.201906 -1.332155 9 6 0 7.416439 1.903946 -1.535990 10 1 0 8.103202 2.700192 -1.273736 11 1 0 5.508600 3.160550 0.301179 12 1 0 7.374464 -1.395286 0.100195 13 6 0 7.049871 1.925958 1.329104 14 1 0 7.815995 2.697358 1.195584 15 1 0 6.641860 2.084547 2.339121 16 6 0 7.648418 0.490168 1.251182 17 1 0 8.730882 0.516404 1.077670 18 1 0 7.507000 -0.006756 2.220326 19 6 0 6.928617 -0.091315 -2.593727 20 6 0 6.382251 2.117729 -2.556927 21 8 0 6.101951 0.847965 -3.138011 22 8 0 6.953383 -1.226166 -3.008138 23 8 0 5.823206 3.108476 -2.943628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393236 0.000000 3 C 2.423101 2.762410 0.000000 4 C 1.431920 2.425349 1.380880 0.000000 5 H 1.087595 2.163440 3.410374 2.193006 0.000000 6 H 2.191253 3.411596 2.150942 1.087986 2.529632 7 C 2.758241 2.144804 3.099507 3.157928 3.442568 8 H 3.459622 2.451178 3.865325 4.044234 4.120655 9 C 3.215183 2.940752 2.480674 2.966019 4.052825 10 H 4.075616 3.632287 2.836099 3.698305 5.004811 11 H 3.407021 3.842300 1.089445 2.132058 4.307087 12 H 2.131876 1.089769 3.850562 3.404682 2.460311 13 C 2.917547 2.570874 1.509265 2.511491 3.991701 14 H 3.864505 3.353763 2.164877 3.393727 4.951816 15 H 3.443600 3.269901 2.085228 2.952898 4.433494 16 C 2.506211 1.517682 2.564432 2.921562 3.463235 17 H 3.399206 2.167990 3.349827 3.862220 4.307269 18 H 2.927286 2.097849 3.252251 3.452258 3.723727 19 C 2.941819 2.845024 3.877387 3.458478 3.185041 20 C 3.578758 3.801508 2.997419 3.108541 4.164363 21 O 3.378591 3.695372 3.771908 3.373506 3.621758 22 O 3.467613 3.346690 4.908564 4.289428 3.374924 23 O 4.474081 4.866252 3.479471 3.697505 5.027885 6 7 8 9 10 6 H 0.000000 7 C 3.994583 0.000000 8 H 4.965791 1.085964 0.000000 9 C 3.691828 1.380558 2.167143 0.000000 10 H 4.448988 2.184882 2.579409 1.083711 0.000000 11 H 2.463814 3.876283 4.677440 2.931569 3.069894 12 H 4.300513 2.564305 2.544354 3.682906 4.380832 13 C 3.473376 3.231440 3.594317 2.888533 2.912683 14 H 4.300849 3.455300 3.670813 2.872394 2.485968 15 H 3.764643 4.289300 4.629755 3.955891 3.945539 16 C 4.000028 2.772015 2.820176 3.133833 3.386185 17 H 4.950054 2.781276 2.430288 3.237940 3.269866 18 H 4.454417 3.788566 3.766927 4.215317 4.459989 19 C 3.985554 1.493405 2.228708 2.310377 3.303716 20 C 3.417981 2.308917 3.277266 1.468863 2.224300 21 O 3.596976 2.317338 3.263460 2.325821 3.303221 22 O 4.747608 2.453848 2.837019 3.489876 4.443706 23 O 3.735193 3.489277 4.423387 2.443508 2.855454 11 12 13 14 15 11 H 0.000000 12 H 4.927219 0.000000 13 C 2.226290 3.556155 0.000000 14 H 2.517654 4.259643 1.095368 0.000000 15 H 2.568125 4.202230 1.100798 1.749802 0.000000 16 C 3.551376 2.225928 1.557506 2.214241 2.176883 17 H 4.239994 2.539662 2.208134 2.368012 2.900749 18 H 4.208153 2.537822 2.176838 2.908230 2.266302 19 C 4.579471 3.025944 4.412788 4.787798 5.399036 20 C 3.165361 4.515092 3.947624 4.058686 4.903038 21 O 4.186662 4.139739 4.692094 5.013806 5.640887 22 O 5.681747 3.141280 5.362543 5.814586 6.296907 23 O 3.260439 5.652887 4.599924 4.612300 5.442983 16 17 18 19 20 16 C 0.000000 17 H 1.096596 0.000000 18 H 1.098259 1.754208 0.000000 19 C 3.954688 4.134808 4.849411 0.000000 20 C 4.330569 4.614174 5.347957 2.275905 0.000000 21 O 4.667397 4.979275 5.605042 1.364503 1.424264 22 O 4.644424 4.784337 5.397249 1.208403 3.422195 23 O 5.270993 5.598594 6.261490 3.403384 1.201519 21 22 23 21 O 0.000000 22 O 2.245846 0.000000 23 O 2.285912 4.480020 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 -0.965088 0.865877 1.366857 2 6 0 -1.272962 1.392254 0.114162 3 6 0 -1.410267 -1.342959 0.475635 4 6 0 -0.990004 -0.556500 1.530003 5 1 0 -0.598288 1.505190 2.166607 6 1 0 -0.625511 -1.008352 2.450159 7 6 0 0.399810 0.678348 -1.022657 8 1 0 0.148572 1.295234 -1.880356 9 6 0 0.412888 -0.700987 -1.079267 10 1 0 0.085829 -1.282874 -1.933005 11 1 0 -1.307185 -2.424759 0.552927 12 1 0 -1.149000 2.465214 -0.030710 13 6 0 -2.418239 -0.820658 -0.518888 14 1 0 -2.355843 -1.357278 -1.471766 15 1 0 -3.399258 -1.083174 -0.094102 16 6 0 -2.354602 0.723266 -0.714010 17 1 0 -2.260038 0.989465 -1.773593 18 1 0 -3.300807 1.163834 -0.372293 19 6 0 1.543118 1.089130 -0.154117 20 6 0 1.501101 -1.185438 -0.219814 21 8 0 2.126406 -0.038101 0.346876 22 8 0 1.977527 2.188699 0.095834 23 8 0 1.906940 -2.290159 0.022129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2173689 0.8316699 0.6390941 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 809.5829795346 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= 8.55D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 0.015084 -0.002989 0.000235 Ang= 1.76 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. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.677385331 A.U. after 14 cycles NFock= 14 Conv=0.43D-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 -0.010368724 0.017179954 0.006721621 2 6 -0.000773386 -0.000183528 -0.002583194 3 6 0.001342515 0.000727473 -0.005425860 4 6 0.003878670 -0.019274863 0.007475892 5 1 0.001698796 0.002107159 -0.005043651 6 1 0.002636159 0.000008269 -0.004573273 7 6 0.008055099 -0.009722034 -0.004112275 8 1 -0.002703186 -0.003397309 0.002632822 9 6 -0.000756695 0.009174755 -0.003593839 10 1 -0.005714915 0.001941894 0.005075702 11 1 0.001803071 -0.000749896 -0.000868402 12 1 0.000375044 0.001414152 0.000201673 13 6 -0.001372868 -0.000554589 0.003595466 14 1 -0.000600486 -0.000878445 -0.000926487 15 1 0.002313866 0.000431732 0.000278167 16 6 0.000240791 -0.000175139 0.001691467 17 1 -0.000937919 0.000105065 -0.000501628 18 1 0.001828574 0.000773738 0.000232065 19 6 0.007301442 -0.015068825 -0.005395595 20 6 -0.001959737 0.000698546 -0.004143244 21 8 -0.009815696 0.012479755 0.003182771 22 8 0.001751508 0.004855529 0.005774376 23 8 0.001778076 -0.001893393 0.000305425 ------------------------------------------------------------------- Cartesian Forces: Max 0.019274863 RMS 0.005450109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017536007 RMS 0.002444391 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 --- -0.04786 -0.00982 0.00135 0.00374 0.00565 Eigenvalues --- 0.01115 0.01185 0.01294 0.01457 0.01653 Eigenvalues --- 0.01846 0.02033 0.02399 0.02510 0.02626 Eigenvalues --- 0.03103 0.03205 0.03873 0.03970 0.04157 Eigenvalues --- 0.04206 0.04444 0.04531 0.05200 0.06459 Eigenvalues --- 0.06836 0.06948 0.07067 0.07806 0.08075 Eigenvalues --- 0.08662 0.09043 0.09414 0.09721 0.10011 Eigenvalues --- 0.11290 0.12650 0.14113 0.15137 0.17813 Eigenvalues --- 0.19106 0.19487 0.23124 0.27016 0.27883 Eigenvalues --- 0.28107 0.28625 0.28796 0.28957 0.29088 Eigenvalues --- 0.29440 0.29485 0.29623 0.29682 0.29839 Eigenvalues --- 0.30578 0.31454 0.32022 0.34462 0.39518 Eigenvalues --- 0.55716 0.63430 0.65877 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D33 D34 1 0.59723 0.49875 0.15231 0.14991 0.14513 D46 D6 D3 D60 D20 1 -0.13831 -0.13278 -0.12831 -0.12294 0.12076 RFO step: Lambda0=2.306462526D-05 Lambda=-1.38028440D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.715 Iteration 1 RMS(Cart)= 0.06546848 RMS(Int)= 0.00226054 Iteration 2 RMS(Cart)= 0.00245727 RMS(Int)= 0.00082399 Iteration 3 RMS(Cart)= 0.00000277 RMS(Int)= 0.00082398 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63283 0.00219 0.00000 0.02946 0.02974 2.66258 R2 2.70594 -0.01754 0.00000 -0.10247 -0.10189 2.60405 R3 2.05526 -0.00118 0.00000 -0.00195 -0.00195 2.05331 R4 4.05309 -0.00010 0.00000 -0.17668 -0.17649 3.87660 R5 2.05937 -0.00117 0.00000 -0.00336 -0.00336 2.05600 R6 2.86800 0.00140 0.00000 0.00515 0.00562 2.87362 R7 2.60949 0.00158 0.00000 0.01491 0.01518 2.62467 R8 4.68779 -0.00320 0.00000 0.00097 0.00031 4.68810 R9 2.05875 -0.00124 0.00000 -0.00458 -0.00458 2.05417 R10 2.85210 0.00184 0.00000 0.00029 0.00007 2.85217 R11 2.05599 -0.00126 0.00000 -0.00184 -0.00184 2.05416 R12 2.05217 -0.00093 0.00000 -0.00231 -0.00231 2.04986 R13 2.60888 0.01027 0.00000 0.02751 0.02692 2.63580 R14 2.82213 -0.00041 0.00000 -0.00053 -0.00043 2.82170 R15 2.04792 -0.00097 0.00000 -0.00553 -0.00553 2.04239 R16 2.77575 0.00156 0.00000 -0.00491 -0.00486 2.77089 R17 2.06995 -0.00093 0.00000 -0.00234 -0.00234 2.06760 R18 2.08021 -0.00054 0.00000 -0.00091 -0.00091 2.07930 R19 2.94326 -0.00111 0.00000 -0.00293 -0.00261 2.94065 R20 2.07227 -0.00084 0.00000 -0.00091 -0.00091 2.07136 R21 2.07541 -0.00038 0.00000 -0.00157 -0.00157 2.07384 R22 2.57854 0.01220 0.00000 0.14419 0.14399 2.72252 R23 2.28355 -0.00650 0.00000 -0.02068 -0.02068 2.26287 R24 2.69147 -0.00321 0.00000 -0.02888 -0.02909 2.66237 R25 2.27054 -0.00249 0.00000 0.00485 0.00485 2.27539 A1 2.06450 0.00190 0.00000 -0.00010 -0.00084 2.06365 A2 2.11018 -0.00094 0.00000 -0.01773 -0.02109 2.08908 A3 2.10133 -0.00120 0.00000 0.00288 -0.00091 2.10042 A4 1.75023 -0.00017 0.00000 0.01686 0.01687 1.76709 A5 2.05598 0.00131 0.00000 0.00675 0.00645 2.06243 A6 2.07326 -0.00053 0.00000 -0.01149 -0.01191 2.06135 A7 1.74015 -0.00200 0.00000 -0.03357 -0.03323 1.70692 A8 1.69098 0.00181 0.00000 0.04437 0.04427 1.73524 A9 2.02921 -0.00062 0.00000 -0.01004 -0.00978 2.01943 A10 1.67854 0.00020 0.00000 0.00386 0.00400 1.68254 A11 2.07438 0.00109 0.00000 0.01265 0.01195 2.08633 A12 2.10517 -0.00066 0.00000 -0.00134 -0.00139 2.10377 A13 1.80483 -0.00253 0.00000 -0.04332 -0.04275 1.76208 A14 1.55904 0.00195 0.00000 -0.00662 -0.00728 1.55176 A15 2.04157 -0.00033 0.00000 0.00539 0.00507 2.04664 A16 2.07606 0.00193 0.00000 0.00660 0.00678 2.08284 A17 2.09795 -0.00133 0.00000 0.00043 -0.00252 2.09543 A18 2.10737 -0.00073 0.00000 -0.01333 -0.01607 2.09130 A19 1.61993 -0.00063 0.00000 -0.03267 -0.03183 1.58809 A20 1.94087 -0.00278 0.00000 -0.00171 -0.00333 1.93753 A21 1.76937 0.00087 0.00000 0.01206 0.01288 1.78225 A22 2.13810 0.00283 0.00000 0.02965 0.02933 2.16742 A23 2.07168 -0.00086 0.00000 -0.01599 -0.01648 2.05520 A24 1.86650 -0.00032 0.00000 0.00142 0.00203 1.86853 A25 1.79866 -0.00108 0.00000 -0.01759 -0.01866 1.78000 A26 1.70423 -0.00207 0.00000 -0.06716 -0.06570 1.63853 A27 1.66331 0.00067 0.00000 -0.02765 -0.02678 1.63653 A28 2.17233 0.00226 0.00000 0.03644 0.03346 2.20579 A29 1.88867 -0.00003 0.00000 0.01702 0.01612 1.90478 A30 2.10301 -0.00093 0.00000 0.00549 0.00181 2.10483 A31 1.94512 -0.00035 0.00000 -0.01247 -0.01247 1.93265 A32 1.83214 0.00206 0.00000 0.03087 0.03086 1.86300 A33 1.98047 -0.00138 0.00000 -0.01440 -0.01485 1.96561 A34 1.84380 -0.00045 0.00000 -0.00290 -0.00281 1.84099 A35 1.95446 0.00085 0.00000 -0.00577 -0.00613 1.94833 A36 1.89774 -0.00061 0.00000 0.00883 0.00906 1.90680 A37 1.97982 -0.00133 0.00000 -0.00953 -0.00914 1.97068 A38 1.93778 -0.00036 0.00000 -0.01077 -0.01121 1.92657 A39 1.84150 0.00176 0.00000 0.02126 0.02130 1.86280 A40 1.94465 0.00110 0.00000 -0.00456 -0.00477 1.93988 A41 1.90019 -0.00058 0.00000 0.00873 0.00847 1.90866 A42 1.85205 -0.00053 0.00000 -0.00265 -0.00248 1.84957 A43 1.88974 -0.00223 0.00000 -0.02336 -0.02380 1.86594 A44 2.27287 -0.00340 0.00000 -0.00896 -0.00893 2.26394 A45 2.12010 0.00571 0.00000 0.03318 0.03321 2.15330 A46 1.86751 0.00090 0.00000 0.01567 0.01524 1.88276 A47 2.30676 -0.00054 0.00000 -0.01613 -0.01599 2.29077 A48 2.10860 -0.00032 0.00000 0.00088 0.00103 2.10963 A49 1.90893 0.00161 0.00000 -0.01302 -0.01369 1.89524 D1 -1.16598 -0.00160 0.00000 -0.01200 -0.01172 -1.17770 D2 -3.03024 0.00041 0.00000 0.01515 0.01516 -3.01508 D3 0.64584 0.00027 0.00000 0.04719 0.04716 0.69301 D4 1.84760 -0.00374 0.00000 -0.14433 -0.14354 1.70406 D5 -0.01666 -0.00173 0.00000 -0.11718 -0.11666 -0.13332 D6 -2.62376 -0.00187 0.00000 -0.08513 -0.08465 -2.70841 D7 -0.08165 0.00030 0.00000 -0.02892 -0.02913 -0.11079 D8 2.99582 -0.00206 0.00000 -0.14091 -0.14183 2.85400 D9 -3.09591 0.00241 0.00000 0.10427 0.10510 -2.99080 D10 -0.01843 0.00004 0.00000 -0.00772 -0.00759 -0.02602 D11 -2.96290 0.00000 0.00000 0.08318 0.08392 -2.87898 D12 1.11080 -0.00189 0.00000 0.06731 0.06830 1.17910 D13 -0.86814 -0.00090 0.00000 0.06021 0.06070 -0.80744 D14 -0.85473 0.00072 0.00000 0.08502 0.08528 -0.76946 D15 -3.06422 -0.00118 0.00000 0.06915 0.06966 -2.99457 D16 1.24002 -0.00018 0.00000 0.06205 0.06206 1.30208 D17 1.20859 0.00008 0.00000 0.07839 0.07807 1.28667 D18 -1.00090 -0.00181 0.00000 0.06251 0.06245 -0.93844 D19 -2.97984 -0.00082 0.00000 0.05541 0.05486 -2.92498 D20 -0.58665 0.00086 0.00000 -0.01991 -0.01958 -0.60623 D21 -2.79229 0.00072 0.00000 0.00268 0.00282 -2.78948 D22 1.49185 0.00055 0.00000 -0.00072 -0.00043 1.49142 D23 1.25908 0.00160 0.00000 0.02353 0.02360 1.28268 D24 -0.94657 0.00147 0.00000 0.04612 0.04600 -0.90057 D25 -2.94561 0.00129 0.00000 0.04272 0.04275 -2.90286 D26 3.08142 0.00014 0.00000 0.00661 0.00675 3.08817 D27 0.87578 0.00000 0.00000 0.02920 0.02915 0.90492 D28 -1.12326 -0.00017 0.00000 0.02580 0.02590 -1.09737 D29 1.10167 0.00154 0.00000 -0.01895 -0.01955 1.08213 D30 -1.97545 0.00394 0.00000 0.09313 0.09236 -1.88308 D31 3.00444 -0.00100 0.00000 -0.06390 -0.06410 2.94034 D32 -0.07268 0.00140 0.00000 0.04819 0.04781 -0.02487 D33 -0.51942 -0.00077 0.00000 -0.01333 -0.01323 -0.53265 D34 2.68665 0.00163 0.00000 0.09875 0.09868 2.78533 D35 -0.87374 0.00107 0.00000 0.07153 0.07111 -0.80263 D36 -3.10979 -0.00017 0.00000 0.06504 0.06483 -3.04496 D37 1.04795 0.00103 0.00000 0.07828 0.07760 1.12555 D38 -2.99698 0.00053 0.00000 0.06860 0.06845 -2.92853 D39 1.05015 -0.00071 0.00000 0.06211 0.06216 1.11232 D40 -1.07530 0.00050 0.00000 0.07535 0.07494 -1.00036 D41 1.23345 0.00065 0.00000 0.06959 0.06903 1.30248 D42 -1.00260 -0.00059 0.00000 0.06310 0.06275 -0.93986 D43 -3.12805 0.00061 0.00000 0.07634 0.07552 -3.05253 D44 2.74776 -0.00047 0.00000 -0.00212 -0.00205 2.74571 D45 -1.54772 -0.00003 0.00000 0.00559 0.00558 -1.54214 D46 0.52211 -0.00019 0.00000 0.02830 0.02825 0.55036 D47 1.05868 -0.00182 0.00000 -0.00260 -0.00231 1.05637 D48 3.04639 -0.00138 0.00000 0.00511 0.00531 3.05171 D49 -1.16696 -0.00154 0.00000 0.02782 0.02798 -1.13898 D50 -0.76918 0.00006 0.00000 0.04910 0.04920 -0.71998 D51 1.21853 0.00050 0.00000 0.05681 0.05683 1.27536 D52 -2.99483 0.00034 0.00000 0.07952 0.07950 -2.91533 D53 -0.12614 0.00054 0.00000 -0.07381 -0.07361 -0.19974 D54 1.77547 -0.00194 0.00000 -0.15808 -0.15960 1.61586 D55 -1.87399 0.00023 0.00000 -0.04199 -0.04181 -1.91580 D56 -2.01175 0.00185 0.00000 -0.04705 -0.04601 -2.05776 D57 -0.11015 -0.00063 0.00000 -0.13133 -0.13200 -0.24215 D58 2.52358 0.00154 0.00000 -0.01524 -0.01421 2.50937 D59 1.79091 0.00011 0.00000 -0.05977 -0.05903 1.73188 D60 -2.59067 -0.00237 0.00000 -0.14404 -0.14503 -2.73570 D61 0.04306 -0.00021 0.00000 -0.02795 -0.02723 0.01583 D62 1.95846 -0.00306 0.00000 -0.00102 -0.00225 1.95621 D63 -1.21671 -0.00037 0.00000 0.02995 0.02873 -1.18798 D64 -2.58587 -0.00354 0.00000 -0.03715 -0.03696 -2.62283 D65 0.52215 -0.00085 0.00000 -0.00618 -0.00599 0.51616 D66 -0.07572 -0.00024 0.00000 -0.00497 -0.00506 -0.08078 D67 3.03231 0.00245 0.00000 0.02600 0.02591 3.05822 D68 -1.84161 0.00185 0.00000 0.07999 0.08185 -1.75976 D69 1.32731 0.00011 0.00000 0.06080 0.06228 1.38959 D70 0.00191 0.00094 0.00000 0.05423 0.05473 0.05664 D71 -3.11236 -0.00081 0.00000 0.03504 0.03516 -3.07719 D72 2.65952 0.00408 0.00000 0.17533 0.17510 2.83462 D73 -0.45475 0.00234 0.00000 0.15614 0.15554 -0.29921 D74 0.02009 -0.00014 0.00000 -0.01073 -0.01044 0.00965 D75 2.22211 -0.00078 0.00000 -0.03671 -0.03644 2.18566 D76 -2.02441 -0.00114 0.00000 -0.03725 -0.03709 -2.06151 D77 -2.20069 0.00078 0.00000 0.02338 0.02350 -2.17719 D78 0.00132 0.00014 0.00000 -0.00260 -0.00251 -0.00118 D79 2.03799 -0.00022 0.00000 -0.00314 -0.00316 2.03483 D80 2.05173 0.00121 0.00000 0.02480 0.02492 2.07665 D81 -2.02944 0.00057 0.00000 -0.00118 -0.00109 -2.03053 D82 0.00723 0.00021 0.00000 -0.00172 -0.00174 0.00549 D83 0.07745 0.00101 0.00000 0.03980 0.03935 0.11680 D84 -3.03409 -0.00120 0.00000 0.01291 0.01169 -3.02240 D85 -0.05101 -0.00114 0.00000 -0.05745 -0.05689 -0.10790 D86 3.06700 0.00036 0.00000 -0.04125 -0.04011 3.02689 Item Value Threshold Converged? Maximum Force 0.017536 0.000450 NO RMS Force 0.002444 0.000300 NO Maximum Displacement 0.270280 0.001800 NO RMS Displacement 0.065438 0.001200 NO Predicted change in Energy=-9.396487D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.604880 -0.235760 0.027327 2 6 0 6.995793 -0.364656 0.211610 3 6 0 5.862597 2.111718 0.382855 4 6 0 5.058621 1.029140 0.050100 5 1 0 5.033802 -1.073368 -0.363699 6 1 0 4.060752 1.198504 -0.346346 7 6 0 7.709048 0.507685 -1.502614 8 1 0 8.691387 0.079533 -1.334216 9 6 0 7.442556 1.876734 -1.515320 10 1 0 8.097671 2.660680 -1.162685 11 1 0 5.494838 3.121882 0.221795 12 1 0 7.443196 -1.346890 0.074608 13 6 0 7.023316 1.941695 1.332494 14 1 0 7.764429 2.732762 1.183886 15 1 0 6.627764 2.096728 2.347481 16 6 0 7.667535 0.527994 1.243274 17 1 0 8.743780 0.595561 1.046797 18 1 0 7.568581 0.021367 2.211720 19 6 0 6.849512 -0.115649 -2.552488 20 6 0 6.419585 2.157927 -2.527485 21 8 0 6.010273 0.928994 -3.081646 22 8 0 6.810357 -1.249562 -2.935398 23 8 0 5.943357 3.196371 -2.907828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408976 0.000000 3 C 2.388194 2.728716 0.000000 4 C 1.378002 2.391943 1.388913 0.000000 5 H 1.086563 2.163946 3.374762 2.142985 0.000000 6 H 2.140345 3.371832 2.147636 1.087012 2.471544 7 C 2.705726 2.051408 3.088252 3.115703 3.309652 8 H 3.388175 2.337075 3.883318 4.001884 3.955883 9 C 3.196786 2.864561 2.480837 2.975248 3.978872 10 H 4.002436 3.500783 2.772293 3.656309 4.895793 11 H 3.365068 3.795908 1.087022 2.144606 4.260924 12 H 2.148546 1.087990 3.815138 3.366350 2.464165 13 C 2.908046 2.564448 1.509302 2.517404 3.990720 14 H 3.848818 3.336183 2.155066 3.392521 4.933353 15 H 3.445272 3.279604 2.108426 2.979919 4.465503 16 C 2.513243 1.520655 2.550746 2.912258 3.476100 17 H 3.403396 2.162178 3.322765 3.842108 4.305666 18 H 2.948526 2.116020 3.259554 3.462384 3.775756 19 C 2.866876 2.779144 3.814630 3.360252 3.000804 20 C 3.594516 3.768035 2.963520 3.125753 4.128393 21 O 3.344654 3.672917 3.663798 3.274677 3.514283 22 O 3.355400 3.274310 4.817391 4.144184 3.130627 23 O 4.528711 4.849683 3.465774 3.772133 5.052777 6 7 8 9 10 6 H 0.000000 7 C 3.888991 0.000000 8 H 4.865261 1.084740 0.000000 9 C 3.641853 1.394803 2.195976 0.000000 10 H 4.370479 2.214038 2.654099 1.080786 0.000000 11 H 2.465516 3.835406 4.679207 2.891637 2.983996 12 H 4.254075 2.449032 2.361662 3.594387 4.244979 13 C 3.485344 3.250300 3.655332 2.879241 2.810178 14 H 4.291012 3.488741 3.773554 2.849930 2.371212 15 H 3.827932 4.303192 4.677874 3.953923 3.847069 16 C 3.998170 2.746277 2.809420 3.078888 3.243764 17 H 4.922920 2.752796 2.436853 3.146273 3.092570 18 H 4.498246 3.748668 3.719911 4.165224 4.316540 19 C 3.790942 1.493179 2.216932 2.323146 3.346259 20 C 3.352902 2.331604 3.302226 1.466294 2.220678 21 O 3.369738 2.357262 3.311113 2.324441 3.322405 22 O 4.500727 2.438941 2.805094 3.491421 4.482151 23 O 3.754579 3.510174 4.443265 2.434773 2.823748 11 12 13 14 15 11 H 0.000000 12 H 4.877262 0.000000 13 C 2.227721 3.545894 0.000000 14 H 2.495612 4.239958 1.094129 0.000000 15 H 2.617824 4.205875 1.100316 1.746568 0.000000 16 C 3.534443 2.220652 1.556126 2.207695 2.182046 17 H 4.197446 2.531755 2.203111 2.354899 2.902207 18 H 4.227694 2.540688 2.181286 2.906279 2.282693 19 C 4.473633 2.961427 4.399541 4.786544 5.380843 20 C 3.056617 4.483571 3.912888 3.989150 4.879793 21 O 3.998395 4.146668 4.640739 4.952314 5.587515 22 O 5.550494 3.077352 5.333327 5.808413 6.256181 23 O 3.162477 5.637877 4.552017 4.502595 5.412569 16 17 18 19 20 16 C 0.000000 17 H 1.096117 0.000000 18 H 1.097429 1.751524 0.000000 19 C 3.935892 4.129034 4.820115 0.000000 20 C 4.293330 4.540745 5.324016 2.314003 0.000000 21 O 4.648898 4.962588 5.592122 1.440697 1.408868 22 O 4.621229 4.795882 5.355650 1.197461 3.453994 23 O 5.227301 5.499604 6.239533 3.452080 1.204084 21 22 23 21 O 0.000000 22 O 2.325430 0.000000 23 O 2.275014 4.529764 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 -0.955274 0.933970 1.309630 2 6 0 -1.269604 1.352489 0.001482 3 6 0 -1.338220 -1.310988 0.590612 4 6 0 -0.928983 -0.418393 1.572896 5 1 0 -0.510473 1.637858 2.007709 6 1 0 -0.440570 -0.788960 2.470520 7 6 0 0.367992 0.683196 -1.037077 8 1 0 0.108593 1.307423 -1.885437 9 6 0 0.403020 -0.710744 -1.071418 10 1 0 -0.011375 -1.343629 -1.843320 11 1 0 -1.145233 -2.373170 0.717665 12 1 0 -1.173422 2.409750 -0.236570 13 6 0 -2.392712 -0.915185 -0.414065 14 1 0 -2.316220 -1.527615 -1.317502 15 1 0 -3.366197 -1.169258 0.031434 16 6 0 -2.361788 0.604599 -0.746975 17 1 0 -2.267784 0.771156 -1.826277 18 1 0 -3.315575 1.060877 -0.452948 19 6 0 1.495469 1.128355 -0.165176 20 6 0 1.506551 -1.184706 -0.230231 21 8 0 2.099294 -0.061135 0.378990 22 8 0 1.882637 2.234743 0.079607 23 8 0 1.928013 -2.293608 -0.024016 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2103603 0.8514597 0.6490909 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 812.7719648710 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= 8.51D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999769 0.018545 -0.005929 -0.009110 Ang= 2.46 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. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.679254506 A.U. after 14 cycles NFock= 14 Conv=0.91D-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 0.007311589 -0.016878925 0.000455731 2 6 -0.000167592 0.001163623 -0.002674852 3 6 0.006233626 0.000925175 -0.006877319 4 6 -0.008680020 0.016316327 0.002912231 5 1 0.000203744 0.000234723 -0.000855509 6 1 0.000123023 0.000181853 -0.000360096 7 6 0.000378801 -0.005902934 0.002275573 8 1 0.000452278 0.000241606 -0.000562878 9 6 -0.004985452 0.006385543 0.001483966 10 1 -0.001231232 0.000752965 0.001173199 11 1 0.000027696 -0.000092034 0.000020960 12 1 -0.001354644 -0.000752952 0.001692523 13 6 -0.001895793 -0.000108931 0.002683960 14 1 -0.000098567 -0.000125889 -0.000144982 15 1 0.000646714 -0.000254222 -0.000013948 16 6 0.000731839 -0.001282428 0.000536076 17 1 -0.000158562 0.000066967 -0.000279106 18 1 0.000411543 0.000280312 -0.000101658 19 6 -0.005846049 0.018037741 -0.007417434 20 6 -0.001485114 -0.001396373 -0.001813811 21 8 0.012332099 -0.019792909 0.010088607 22 8 -0.003830559 0.001991335 -0.002439249 23 8 0.000880631 0.000009427 0.000218017 ------------------------------------------------------------------- Cartesian Forces: Max 0.019792909 RMS 0.005396838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021688429 RMS 0.002472976 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 --- -0.04776 -0.00255 0.00102 0.00235 0.00576 Eigenvalues --- 0.01087 0.01159 0.01294 0.01494 0.01646 Eigenvalues --- 0.01861 0.02069 0.02430 0.02487 0.02713 Eigenvalues --- 0.03093 0.03194 0.03870 0.03951 0.04160 Eigenvalues --- 0.04193 0.04440 0.04517 0.05170 0.06437 Eigenvalues --- 0.06815 0.06917 0.07046 0.07715 0.08063 Eigenvalues --- 0.08154 0.08863 0.09161 0.09676 0.09894 Eigenvalues --- 0.11268 0.12866 0.14081 0.15728 0.17743 Eigenvalues --- 0.19481 0.22036 0.23198 0.27127 0.27890 Eigenvalues --- 0.28143 0.28687 0.28793 0.28955 0.29081 Eigenvalues --- 0.29440 0.29484 0.29634 0.29721 0.29840 Eigenvalues --- 0.30562 0.31505 0.32105 0.34435 0.39499 Eigenvalues --- 0.55713 0.63413 0.65784 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D33 D46 1 0.59017 0.52556 0.15780 0.15071 -0.14113 D3 D34 D6 D58 D20 1 -0.13486 0.13405 -0.12341 0.12327 0.12186 RFO step: Lambda0=3.492493966D-04 Lambda=-7.81127941D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.521 Iteration 1 RMS(Cart)= 0.05329382 RMS(Int)= 0.00144760 Iteration 2 RMS(Cart)= 0.00187573 RMS(Int)= 0.00049497 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00049497 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66258 -0.00190 0.00000 -0.01696 -0.01730 2.64528 R2 2.60405 0.01512 0.00000 0.02319 0.02248 2.62652 R3 2.05331 0.00002 0.00000 -0.00062 -0.00062 2.05269 R4 3.87660 0.00049 0.00000 0.20415 0.20409 4.08069 R5 2.05600 -0.00009 0.00000 -0.00057 -0.00057 2.05543 R6 2.87362 0.00123 0.00000 -0.00547 -0.00515 2.86847 R7 2.62467 -0.00087 0.00000 0.00899 0.00864 2.63330 R8 4.68810 -0.00463 0.00000 -0.16276 -0.16284 4.52526 R9 2.05417 -0.00010 0.00000 -0.00026 -0.00026 2.05392 R10 2.85217 0.00159 0.00000 0.00422 0.00464 2.85680 R11 2.05416 0.00004 0.00000 -0.00073 -0.00073 2.05342 R12 2.04986 0.00022 0.00000 -0.00256 -0.00256 2.04731 R13 2.63580 0.00382 0.00000 -0.00030 -0.00037 2.63542 R14 2.82170 -0.00053 0.00000 -0.01267 -0.01245 2.80925 R15 2.04239 0.00018 0.00000 0.00113 0.00113 2.04352 R16 2.77089 -0.00172 0.00000 0.00381 0.00369 2.77458 R17 2.06760 -0.00013 0.00000 0.00087 0.00087 2.06847 R18 2.07930 -0.00028 0.00000 -0.00322 -0.00322 2.07607 R19 2.94065 0.00287 0.00000 -0.00176 -0.00080 2.93985 R20 2.07136 -0.00010 0.00000 -0.00102 -0.00102 2.07034 R21 2.07384 -0.00026 0.00000 0.00095 0.00095 2.07479 R22 2.72252 -0.02169 0.00000 -0.06041 -0.06040 2.66212 R23 2.26287 -0.00098 0.00000 0.01381 0.01381 2.27669 R24 2.66237 0.00095 0.00000 -0.00507 -0.00534 2.65703 R25 2.27539 -0.00041 0.00000 -0.00020 -0.00020 2.27519 A1 2.06365 -0.00153 0.00000 0.00092 0.00112 2.06477 A2 2.08908 0.00075 0.00000 -0.00279 -0.00289 2.08619 A3 2.10042 0.00066 0.00000 -0.00038 -0.00061 2.09981 A4 1.76709 0.00088 0.00000 -0.01860 -0.01809 1.74900 A5 2.06243 -0.00120 0.00000 0.00690 0.00629 2.06873 A6 2.06135 0.00048 0.00000 0.01691 0.01619 2.07754 A7 1.70692 0.00142 0.00000 0.01620 0.01656 1.72348 A8 1.73524 -0.00179 0.00000 -0.04057 -0.04123 1.69401 A9 2.01943 0.00043 0.00000 -0.00020 0.00010 2.01953 A10 1.68254 0.00136 0.00000 0.01924 0.01965 1.70219 A11 2.08633 -0.00125 0.00000 -0.00407 -0.00449 2.08184 A12 2.10377 -0.00015 0.00000 -0.00530 -0.00597 2.09780 A13 1.76208 -0.00006 0.00000 -0.02409 -0.02375 1.73833 A14 1.55176 -0.00073 0.00000 0.03441 0.03376 1.58552 A15 2.04664 0.00123 0.00000 -0.00025 0.00033 2.04698 A16 2.08284 -0.00092 0.00000 -0.00473 -0.00476 2.07809 A17 2.09543 0.00055 0.00000 0.00151 0.00096 2.09639 A18 2.09130 0.00024 0.00000 -0.00388 -0.00431 2.08699 A19 1.58809 -0.00008 0.00000 0.01011 0.01135 1.59944 A20 1.93753 -0.00017 0.00000 -0.03822 -0.03975 1.89778 A21 1.78225 0.00179 0.00000 -0.03677 -0.03712 1.74513 A22 2.16742 0.00041 0.00000 0.01586 0.01483 2.18225 A23 2.05520 0.00100 0.00000 0.02344 0.02301 2.07821 A24 1.86853 -0.00217 0.00000 0.00176 0.00118 1.86971 A25 1.78000 0.00164 0.00000 0.05242 0.05129 1.83129 A26 1.63853 -0.00205 0.00000 -0.05024 -0.04993 1.58861 A27 1.63653 0.00112 0.00000 0.02616 0.02700 1.66353 A28 2.20579 0.00061 0.00000 0.00282 0.00287 2.20866 A29 1.90478 -0.00274 0.00000 -0.01308 -0.01342 1.89137 A30 2.10483 0.00200 0.00000 0.00187 0.00197 2.10680 A31 1.93265 -0.00057 0.00000 -0.00744 -0.00737 1.92528 A32 1.86300 0.00058 0.00000 0.00839 0.00831 1.87131 A33 1.96561 0.00056 0.00000 -0.00015 -0.00018 1.96543 A34 1.84099 0.00007 0.00000 0.00433 0.00435 1.84535 A35 1.94833 -0.00035 0.00000 -0.00434 -0.00442 1.94392 A36 1.90680 -0.00028 0.00000 0.00026 0.00029 1.90709 A37 1.97068 0.00098 0.00000 0.00272 0.00260 1.97328 A38 1.92657 -0.00033 0.00000 0.00075 0.00070 1.92727 A39 1.86280 -0.00018 0.00000 -0.00296 -0.00283 1.85996 A40 1.93988 -0.00060 0.00000 0.00061 0.00070 1.94058 A41 1.90866 -0.00002 0.00000 0.00024 0.00022 1.90888 A42 1.84957 0.00012 0.00000 -0.00182 -0.00184 1.84773 A43 1.86594 0.00271 0.00000 0.00224 0.00199 1.86793 A44 2.26394 0.00411 0.00000 -0.00143 -0.00144 2.26249 A45 2.15330 -0.00682 0.00000 -0.00075 -0.00076 2.15254 A46 1.88276 -0.00244 0.00000 -0.01154 -0.01227 1.87049 A47 2.29077 0.00048 0.00000 0.00580 0.00608 2.29685 A48 2.10963 0.00195 0.00000 0.00587 0.00616 2.11579 A49 1.89524 0.00448 0.00000 0.01267 0.01174 1.90698 D1 -1.17770 0.00123 0.00000 0.00949 0.01050 -1.16721 D2 -3.01508 -0.00057 0.00000 -0.00084 -0.00028 -3.01536 D3 0.69301 -0.00018 0.00000 -0.04415 -0.04415 0.64886 D4 1.70406 0.00082 0.00000 -0.00010 0.00051 1.70458 D5 -0.13332 -0.00099 0.00000 -0.01044 -0.01026 -0.14358 D6 -2.70841 -0.00060 0.00000 -0.05375 -0.05413 -2.76255 D7 -0.11079 0.00053 0.00000 0.05337 0.05337 -0.05742 D8 2.85400 -0.00034 0.00000 0.00729 0.00689 2.86089 D9 -2.99080 0.00094 0.00000 0.06340 0.06378 -2.92702 D10 -0.02602 0.00007 0.00000 0.01732 0.01730 -0.00872 D11 -2.87898 0.00038 0.00000 -0.06638 -0.06566 -2.94464 D12 1.17910 0.00002 0.00000 -0.07703 -0.07519 1.10391 D13 -0.80744 0.00165 0.00000 -0.04467 -0.04436 -0.85180 D14 -0.76946 -0.00019 0.00000 -0.05918 -0.05903 -0.82849 D15 -2.99457 -0.00055 0.00000 -0.06983 -0.06856 -3.06312 D16 1.30208 0.00107 0.00000 -0.03747 -0.03773 1.26435 D17 1.28667 0.00019 0.00000 -0.06502 -0.06485 1.22182 D18 -0.93844 -0.00017 0.00000 -0.07567 -0.07438 -1.01282 D19 -2.92498 0.00146 0.00000 -0.04331 -0.04355 -2.96853 D20 -0.60623 -0.00077 0.00000 0.01760 0.01781 -0.58842 D21 -2.78948 -0.00045 0.00000 0.01416 0.01438 -2.77510 D22 1.49142 -0.00033 0.00000 0.01755 0.01774 1.50916 D23 1.28268 -0.00066 0.00000 -0.02357 -0.02375 1.25893 D24 -0.90057 -0.00034 0.00000 -0.02700 -0.02718 -0.92775 D25 -2.90286 -0.00023 0.00000 -0.02362 -0.02382 -2.92668 D26 3.08817 0.00013 0.00000 -0.02675 -0.02665 3.06152 D27 0.90492 0.00045 0.00000 -0.03019 -0.03008 0.87484 D28 -1.09737 0.00057 0.00000 -0.02681 -0.02672 -1.12409 D29 1.08213 -0.00083 0.00000 0.01608 0.01526 1.09739 D30 -1.88308 0.00000 0.00000 0.06150 0.06094 -1.82214 D31 2.94034 -0.00041 0.00000 -0.00159 -0.00194 2.93840 D32 -0.02487 0.00042 0.00000 0.04383 0.04374 0.01887 D33 -0.53265 -0.00076 0.00000 -0.03488 -0.03499 -0.56763 D34 2.78533 0.00007 0.00000 0.01054 0.01069 2.79602 D35 -0.80263 -0.00082 0.00000 -0.06077 -0.06267 -0.86530 D36 -3.04496 -0.00122 0.00000 -0.06079 -0.06130 -3.10626 D37 1.12555 -0.00313 0.00000 -0.05987 -0.06002 1.06553 D38 -2.92853 0.00010 0.00000 -0.05615 -0.05757 -2.98610 D39 1.11232 -0.00029 0.00000 -0.05617 -0.05620 1.05612 D40 -1.00036 -0.00220 0.00000 -0.05525 -0.05491 -1.05527 D41 1.30248 -0.00100 0.00000 -0.06115 -0.06258 1.23989 D42 -0.93986 -0.00140 0.00000 -0.06118 -0.06121 -1.00107 D43 -3.05253 -0.00330 0.00000 -0.06026 -0.05993 -3.11246 D44 2.74571 0.00063 0.00000 -0.00020 -0.00019 2.74552 D45 -1.54214 0.00075 0.00000 0.00581 0.00580 -1.53634 D46 0.55036 0.00111 0.00000 0.01152 0.01152 0.56188 D47 1.05637 -0.00051 0.00000 -0.04266 -0.04251 1.01387 D48 3.05171 -0.00039 0.00000 -0.03664 -0.03652 3.01519 D49 -1.13898 -0.00002 0.00000 -0.03093 -0.03080 -1.16978 D50 -0.71998 -0.00016 0.00000 -0.03343 -0.03345 -0.75343 D51 1.27536 -0.00004 0.00000 -0.02742 -0.02746 1.24790 D52 -2.91533 0.00032 0.00000 -0.02171 -0.02175 -2.93707 D53 -0.19974 0.00046 0.00000 0.07625 0.07625 -0.12349 D54 1.61586 -0.00064 0.00000 0.05437 0.05378 1.66964 D55 -1.91580 -0.00067 0.00000 0.03116 0.03088 -1.88492 D56 -2.05776 0.00046 0.00000 0.08448 0.08517 -1.97259 D57 -0.24215 -0.00064 0.00000 0.06260 0.06271 -0.17945 D58 2.50937 -0.00067 0.00000 0.03939 0.03980 2.54917 D59 1.73188 0.00134 0.00000 0.01604 0.01610 1.74798 D60 -2.73570 0.00024 0.00000 -0.00584 -0.00636 -2.74206 D61 0.01583 0.00021 0.00000 -0.02905 -0.02927 -0.01344 D62 1.95621 -0.00135 0.00000 -0.07433 -0.07486 1.88134 D63 -1.18798 -0.00005 0.00000 -0.04968 -0.05009 -1.23808 D64 -2.62283 -0.00015 0.00000 -0.07640 -0.07664 -2.69947 D65 0.51616 0.00115 0.00000 -0.05175 -0.05187 0.46429 D66 -0.08078 -0.00111 0.00000 -0.01569 -0.01533 -0.09611 D67 3.05822 0.00018 0.00000 0.00897 0.00944 3.06766 D68 -1.75976 -0.00170 0.00000 -0.00105 -0.00073 -1.76049 D69 1.38959 -0.00127 0.00000 -0.02021 -0.01963 1.36996 D70 0.05664 0.00006 0.00000 0.06279 0.06196 0.11860 D71 -3.07719 0.00049 0.00000 0.04363 0.04305 -3.03414 D72 2.83462 -0.00025 0.00000 0.04168 0.04116 2.87578 D73 -0.29921 0.00018 0.00000 0.02252 0.02225 -0.27696 D74 0.00965 -0.00048 0.00000 -0.00777 -0.00760 0.00205 D75 2.18566 -0.00065 0.00000 -0.00422 -0.00413 2.18153 D76 -2.06151 -0.00087 0.00000 -0.00594 -0.00583 -2.06734 D77 -2.17719 0.00012 0.00000 0.00571 0.00580 -2.17139 D78 -0.00118 -0.00004 0.00000 0.00926 0.00927 0.00809 D79 2.03483 -0.00026 0.00000 0.00754 0.00757 2.04240 D80 2.07665 0.00041 0.00000 0.00279 0.00288 2.07953 D81 -2.03053 0.00025 0.00000 0.00635 0.00635 -2.02417 D82 0.00549 0.00003 0.00000 0.00463 0.00465 0.01014 D83 0.11680 0.00154 0.00000 0.05603 0.05609 0.17289 D84 -3.02240 0.00033 0.00000 0.03332 0.03326 -2.98915 D85 -0.10790 -0.00123 0.00000 -0.07331 -0.07338 -0.18128 D86 3.02689 -0.00161 0.00000 -0.05652 -0.05683 2.97006 Item Value Threshold Converged? Maximum Force 0.021688 0.000450 NO RMS Force 0.002473 0.000300 NO Maximum Displacement 0.226743 0.001800 NO RMS Displacement 0.053394 0.001200 NO Predicted change in Energy=-3.729174D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.582367 -0.228171 0.026410 2 6 0 6.954635 -0.396528 0.245596 3 6 0 5.909716 2.124478 0.363039 4 6 0 5.064113 1.061217 0.052832 5 1 0 5.004639 -1.042553 -0.401279 6 1 0 4.080211 1.261948 -0.362373 7 6 0 7.744548 0.553743 -1.525296 8 1 0 8.737380 0.167997 -1.327270 9 6 0 7.391053 1.902656 -1.505345 10 1 0 7.998173 2.722200 -1.145975 11 1 0 5.565053 3.142484 0.201200 12 1 0 7.385081 -1.385949 0.108394 13 6 0 7.058364 1.926564 1.325766 14 1 0 7.829239 2.685474 1.158648 15 1 0 6.671094 2.112989 2.336812 16 6 0 7.652843 0.490411 1.260461 17 1 0 8.731013 0.516557 1.067693 18 1 0 7.534215 0.002433 2.236812 19 6 0 6.908631 -0.102547 -2.564758 20 6 0 6.358260 2.125414 -2.524887 21 8 0 5.998141 0.864936 -3.033279 22 8 0 6.930344 -1.239181 -2.963589 23 8 0 5.834518 3.132817 -2.925388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399823 0.000000 3 C 2.399048 2.731505 0.000000 4 C 1.389895 2.395047 1.393483 0.000000 5 H 1.086235 2.153667 3.381336 2.153046 0.000000 6 H 2.151298 3.373793 2.148784 1.086625 2.483306 7 C 2.773844 2.159407 3.065881 3.151626 3.364324 8 H 3.455938 2.443517 3.831533 4.024352 4.031903 9 C 3.187169 2.922756 2.394666 2.924138 3.948188 10 H 3.989398 3.570981 2.645004 3.578367 4.867154 11 H 3.375229 3.802304 1.086886 2.145839 4.265159 12 H 2.144050 1.087687 3.816366 3.373219 2.458494 13 C 2.917151 2.564036 1.511755 2.519170 4.002015 14 H 3.849639 3.331266 2.152273 3.392191 4.930510 15 H 3.464724 3.278910 2.115563 2.984154 4.497962 16 C 2.515176 1.517928 2.552261 2.913024 3.482003 17 H 3.398950 2.159881 3.322900 3.843534 4.298205 18 H 2.957831 2.111877 3.263908 3.462975 3.801352 19 C 2.913573 2.826063 3.811754 3.407106 3.031408 20 C 3.556752 3.793603 2.922551 3.074404 4.046976 21 O 3.275584 3.641043 3.623430 3.230327 3.398968 22 O 3.432095 3.318060 4.839663 4.227700 3.211298 23 O 4.480283 4.875046 3.440371 3.708752 4.949095 6 7 8 9 10 6 H 0.000000 7 C 3.909132 0.000000 8 H 4.880264 1.083388 0.000000 9 C 3.560698 1.394605 2.203032 0.000000 10 H 4.254033 2.215946 2.665192 1.081385 0.000000 11 H 2.461461 3.799022 4.609496 2.789936 2.812755 12 H 4.260886 2.561361 2.510895 3.663211 4.338919 13 C 3.487252 3.237907 3.598646 2.850691 2.761481 14 H 4.288957 3.428558 3.652698 2.810991 2.311099 15 H 3.836997 4.301096 4.634439 3.914684 3.776517 16 C 3.999070 2.787986 2.824273 3.116513 3.300162 17 H 4.922465 2.774543 2.420203 3.215166 3.209711 18 H 4.502475 3.808102 3.765329 4.199415 4.365276 19 C 3.835662 1.486592 2.224611 2.318605 3.343538 20 C 3.257537 2.321880 3.305447 1.468246 2.224155 21 O 3.312071 2.328259 3.301458 2.313363 3.318354 22 O 4.598394 2.438482 2.814795 3.494262 4.487374 23 O 3.625851 3.501441 4.446430 2.439798 2.831310 11 12 13 14 15 11 H 0.000000 12 H 4.881376 0.000000 13 C 2.230042 3.544218 0.000000 14 H 2.500421 4.228096 1.094587 0.000000 15 H 2.616109 4.209298 1.098611 1.748459 0.000000 16 C 3.537569 2.218035 1.555701 2.204492 2.180624 17 H 4.203523 2.520182 2.202834 2.350674 2.898711 18 H 4.228621 2.545586 2.181449 2.906576 2.282416 19 C 4.470566 3.003310 4.390431 4.741765 5.384274 20 C 3.015818 4.507572 3.918827 4.005731 4.871769 21 O 3.979528 4.106118 4.610032 4.923366 5.554132 22 O 5.574845 3.108924 5.332625 5.762271 6.276822 23 O 3.138193 5.659269 4.585319 4.567097 5.425003 16 17 18 19 20 16 C 0.000000 17 H 1.095579 0.000000 18 H 1.097933 1.750283 0.000000 19 C 3.941795 4.110848 4.843290 0.000000 20 C 4.321809 4.596195 5.344501 2.295280 0.000000 21 O 4.616764 4.940438 5.556734 1.408733 1.406041 22 O 4.621265 4.751448 5.380561 1.204771 3.440965 23 O 5.273514 5.583833 6.271888 3.428025 1.203980 21 22 23 21 O 0.000000 22 O 2.302427 0.000000 23 O 2.276334 4.507401 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 -0.944939 0.856806 1.370357 2 6 0 -1.296394 1.365614 0.114530 3 6 0 -1.322938 -1.340547 0.484812 4 6 0 -0.926612 -0.522457 1.540960 5 1 0 -0.459035 1.505180 2.093831 6 1 0 -0.418183 -0.959312 2.396186 7 6 0 0.384365 0.685274 -1.058169 8 1 0 0.092065 1.307708 -1.895346 9 6 0 0.392752 -0.709301 -1.061913 10 1 0 -0.028057 -1.353752 -1.821517 11 1 0 -1.132951 -2.409276 0.539980 12 1 0 -1.197292 2.434773 -0.059080 13 6 0 -2.392375 -0.875576 -0.477223 14 1 0 -2.304942 -1.408765 -1.429161 15 1 0 -3.361595 -1.175486 -0.055781 16 6 0 -2.378769 0.665821 -0.687255 17 1 0 -2.292414 0.919953 -1.749448 18 1 0 -3.336562 1.087131 -0.354709 19 6 0 1.503599 1.127447 -0.185384 20 6 0 1.507292 -1.167520 -0.223116 21 8 0 2.054330 -0.030700 0.397643 22 8 0 1.903707 2.239856 0.046849 23 8 0 1.952348 -2.266847 -0.015812 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2152121 0.8506007 0.6488314 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 813.1176720786 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= 8.31D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 -0.013572 -0.000943 -0.000805 Ang= -1.56 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. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.682050083 A.U. after 14 cycles NFock= 14 Conv=0.48D-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 0.005477960 -0.008828683 -0.000288148 2 6 -0.000064332 -0.000020940 0.000132651 3 6 0.001034166 -0.003725914 -0.004015366 4 6 -0.002000408 0.013019030 0.001345349 5 1 -0.000691159 0.000118999 0.000111310 6 1 -0.000240093 -0.000371153 -0.000121977 7 6 0.000532603 -0.000510304 0.000767103 8 1 -0.000561338 -0.000833780 0.001515685 9 6 -0.000339565 0.003270517 0.001120280 10 1 -0.000472728 0.000208005 -0.000380607 11 1 -0.000017131 0.000143586 0.000305454 12 1 -0.000379566 -0.000124231 -0.000614524 13 6 -0.000924320 0.000463210 0.000365513 14 1 0.000051979 -0.000037165 0.000670360 15 1 -0.000003200 0.000219787 0.000123351 16 6 0.000176265 -0.001305386 0.000326905 17 1 -0.000052852 -0.000071108 -0.000038047 18 1 0.000422781 0.000397662 0.000028652 19 6 -0.001698697 0.000610947 -0.001826592 20 6 -0.003574212 0.000729934 0.000594560 21 8 0.004581821 -0.009783915 -0.000865139 22 8 -0.002986879 0.008359516 -0.000262907 23 8 0.001728905 -0.001928615 0.001006134 ------------------------------------------------------------------- Cartesian Forces: Max 0.013019030 RMS 0.002851264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008517284 RMS 0.001459306 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 --- -0.04801 -0.00531 0.00144 0.00569 0.00684 Eigenvalues --- 0.01144 0.01275 0.01348 0.01501 0.01647 Eigenvalues --- 0.01898 0.02065 0.02456 0.02486 0.02712 Eigenvalues --- 0.03102 0.03212 0.03913 0.03992 0.04165 Eigenvalues --- 0.04203 0.04442 0.04522 0.05178 0.06456 Eigenvalues --- 0.06858 0.06923 0.07080 0.07728 0.08010 Eigenvalues --- 0.08065 0.08799 0.09121 0.09698 0.09889 Eigenvalues --- 0.11270 0.12776 0.14100 0.15771 0.17777 Eigenvalues --- 0.19430 0.21980 0.23110 0.27169 0.27890 Eigenvalues --- 0.28186 0.28691 0.28793 0.28954 0.29085 Eigenvalues --- 0.29444 0.29478 0.29636 0.29725 0.29847 Eigenvalues --- 0.30578 0.31533 0.32118 0.34441 0.39513 Eigenvalues --- 0.55955 0.63422 0.65775 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D33 D46 1 0.58262 0.53176 0.15810 0.14833 -0.13944 D3 D34 D58 D6 D20 1 -0.13690 0.13278 0.12689 -0.12547 0.12363 RFO step: Lambda0=3.973239204D-05 Lambda=-5.65805997D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08000612 RMS(Int)= 0.00285448 Iteration 2 RMS(Cart)= 0.00397410 RMS(Int)= 0.00089029 Iteration 3 RMS(Cart)= 0.00000654 RMS(Int)= 0.00089027 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00089027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64528 -0.00184 0.00000 -0.01592 -0.01589 2.62939 R2 2.62652 0.00834 0.00000 0.01012 0.00973 2.63625 R3 2.05269 0.00023 0.00000 0.00104 0.00104 2.05372 R4 4.08069 -0.00052 0.00000 0.16908 0.16850 4.24919 R5 2.05543 0.00004 0.00000 -0.00103 -0.00103 2.05440 R6 2.86847 0.00053 0.00000 -0.00581 -0.00532 2.86315 R7 2.63330 -0.00444 0.00000 -0.01787 -0.01829 2.61501 R8 4.52526 -0.00212 0.00000 -0.16322 -0.16318 4.36209 R9 2.05392 0.00009 0.00000 0.00113 0.00113 2.05505 R10 2.85680 0.00087 0.00000 0.00407 0.00458 2.86138 R11 2.05342 0.00019 0.00000 -0.00033 -0.00033 2.05309 R12 2.04731 0.00006 0.00000 -0.00439 -0.00439 2.04292 R13 2.63542 0.00094 0.00000 -0.01287 -0.01381 2.62161 R14 2.80925 0.00093 0.00000 -0.00966 -0.00963 2.79963 R15 2.04352 -0.00024 0.00000 -0.00132 -0.00132 2.04220 R16 2.77458 0.00056 0.00000 0.02447 0.02440 2.79898 R17 2.06847 -0.00009 0.00000 0.00056 0.00056 2.06903 R18 2.07607 0.00015 0.00000 -0.00050 -0.00050 2.07558 R19 2.93985 0.00195 0.00000 0.00395 0.00524 2.94509 R20 2.07034 -0.00004 0.00000 -0.00073 -0.00073 2.06961 R21 2.07479 -0.00020 0.00000 -0.00033 -0.00033 2.07447 R22 2.66212 -0.00852 0.00000 0.00486 0.00497 2.66709 R23 2.27669 -0.00785 0.00000 -0.02085 -0.02085 2.25584 R24 2.65703 0.00186 0.00000 -0.00261 -0.00264 2.65439 R25 2.27519 -0.00270 0.00000 -0.00877 -0.00877 2.26642 A1 2.06477 -0.00057 0.00000 0.00698 0.00750 2.07227 A2 2.08619 0.00094 0.00000 0.01141 0.01106 2.09725 A3 2.09981 -0.00040 0.00000 -0.01160 -0.01229 2.08752 A4 1.74900 -0.00020 0.00000 -0.01937 -0.01965 1.72935 A5 2.06873 -0.00036 0.00000 0.01593 0.01419 2.08291 A6 2.07754 -0.00007 0.00000 0.00829 0.00713 2.08467 A7 1.72348 0.00037 0.00000 -0.02213 -0.02049 1.70299 A8 1.69401 -0.00033 0.00000 -0.04433 -0.04535 1.64866 A9 2.01953 0.00052 0.00000 0.01915 0.01807 2.03760 A10 1.70219 0.00052 0.00000 0.01050 0.01071 1.71290 A11 2.08184 -0.00075 0.00000 -0.00054 -0.00118 2.08066 A12 2.09780 0.00026 0.00000 -0.00468 -0.00559 2.09221 A13 1.73833 0.00002 0.00000 -0.00779 -0.00675 1.73158 A14 1.58552 -0.00008 0.00000 0.04671 0.04554 1.63106 A15 2.04698 0.00035 0.00000 -0.01242 -0.01221 2.03476 A16 2.07809 -0.00028 0.00000 -0.00321 -0.00298 2.07511 A17 2.09639 -0.00032 0.00000 -0.00732 -0.00753 2.08886 A18 2.08699 0.00056 0.00000 0.00919 0.00904 2.09603 A19 1.59944 -0.00104 0.00000 -0.06207 -0.05973 1.53971 A20 1.89778 0.00040 0.00000 -0.01023 -0.01320 1.88459 A21 1.74513 0.00119 0.00000 -0.02094 -0.01971 1.72542 A22 2.18225 0.00066 0.00000 0.02531 0.02257 2.20483 A23 2.07821 0.00056 0.00000 0.02233 0.01977 2.09798 A24 1.86971 -0.00138 0.00000 0.00859 0.00875 1.87846 A25 1.83129 0.00040 0.00000 0.02834 0.02505 1.85634 A26 1.58861 -0.00073 0.00000 -0.00321 -0.00205 1.58656 A27 1.66353 0.00050 0.00000 0.03887 0.04103 1.70456 A28 2.20866 0.00040 0.00000 -0.00910 -0.00975 2.19891 A29 1.89137 -0.00131 0.00000 -0.01145 -0.01186 1.87951 A30 2.10680 0.00093 0.00000 -0.00442 -0.00533 2.10147 A31 1.92528 0.00007 0.00000 0.00541 0.00540 1.93069 A32 1.87131 -0.00003 0.00000 -0.00685 -0.00689 1.86442 A33 1.96543 0.00030 0.00000 0.00411 0.00421 1.96964 A34 1.84535 -0.00016 0.00000 -0.00274 -0.00272 1.84263 A35 1.94392 -0.00035 0.00000 -0.00194 -0.00230 1.94162 A36 1.90709 0.00016 0.00000 0.00131 0.00160 1.90868 A37 1.97328 0.00002 0.00000 -0.00536 -0.00527 1.96800 A38 1.92727 0.00004 0.00000 0.00183 0.00180 1.92907 A39 1.85996 0.00019 0.00000 0.00486 0.00484 1.86481 A40 1.94058 -0.00020 0.00000 0.00070 0.00042 1.94100 A41 1.90888 0.00007 0.00000 0.00072 0.00098 1.90986 A42 1.84773 -0.00010 0.00000 -0.00240 -0.00240 1.84533 A43 1.86793 0.00279 0.00000 0.01023 0.00976 1.87770 A44 2.26249 0.00331 0.00000 0.03061 0.03070 2.29319 A45 2.15254 -0.00610 0.00000 -0.04034 -0.04025 2.11229 A46 1.87049 0.00023 0.00000 0.01230 0.01169 1.88219 A47 2.29685 -0.00073 0.00000 -0.01782 -0.01758 2.27927 A48 2.11579 0.00051 0.00000 0.00568 0.00593 2.12172 A49 1.90698 -0.00023 0.00000 -0.01197 -0.01218 1.89480 D1 -1.16721 0.00061 0.00000 0.02848 0.03021 -1.13699 D2 -3.01536 0.00041 0.00000 0.06127 0.06210 -2.95326 D3 0.64886 0.00007 0.00000 -0.03349 -0.03334 0.61551 D4 1.70458 0.00043 0.00000 0.05425 0.05549 1.76007 D5 -0.14358 0.00024 0.00000 0.08704 0.08738 -0.05620 D6 -2.76255 -0.00011 0.00000 -0.00772 -0.00806 -2.77061 D7 -0.05742 0.00015 0.00000 0.04512 0.04510 -0.01232 D8 2.86089 0.00003 0.00000 0.03949 0.03899 2.89987 D9 -2.92702 0.00012 0.00000 0.01543 0.01625 -2.91077 D10 -0.00872 -0.00001 0.00000 0.00981 0.01014 0.00142 D11 -2.94464 0.00017 0.00000 -0.12408 -0.12333 -3.06797 D12 1.10391 -0.00020 0.00000 -0.12066 -0.11937 0.98454 D13 -0.85180 0.00068 0.00000 -0.11766 -0.11648 -0.96828 D14 -0.82849 -0.00016 0.00000 -0.11958 -0.11964 -0.94812 D15 -3.06312 -0.00053 0.00000 -0.11617 -0.11567 3.10439 D16 1.26435 0.00035 0.00000 -0.11316 -0.11279 1.15156 D17 1.22182 0.00039 0.00000 -0.11516 -0.11466 1.10715 D18 -1.01282 0.00002 0.00000 -0.11175 -0.11070 -1.12352 D19 -2.96853 0.00089 0.00000 -0.10874 -0.10781 -3.07634 D20 -0.58842 -0.00017 0.00000 0.01024 0.01038 -0.57804 D21 -2.77510 0.00006 0.00000 0.01192 0.01240 -2.76270 D22 1.50916 0.00006 0.00000 0.01120 0.01167 1.52084 D23 1.25893 -0.00062 0.00000 -0.03737 -0.03831 1.22062 D24 -0.92775 -0.00039 0.00000 -0.03568 -0.03628 -0.96404 D25 -2.92668 -0.00040 0.00000 -0.03641 -0.03701 -2.96369 D26 3.06152 -0.00025 0.00000 -0.08111 -0.08162 2.97990 D27 0.87484 -0.00002 0.00000 -0.07942 -0.07960 0.79524 D28 -1.12409 -0.00003 0.00000 -0.08015 -0.08032 -1.20441 D29 1.09739 -0.00018 0.00000 0.03283 0.03132 1.12871 D30 -1.82214 0.00005 0.00000 0.04056 0.03962 -1.78252 D31 2.93840 -0.00006 0.00000 0.02994 0.02961 2.96801 D32 0.01887 0.00017 0.00000 0.03767 0.03791 0.05678 D33 -0.56763 -0.00045 0.00000 -0.02731 -0.02740 -0.59503 D34 2.79602 -0.00021 0.00000 -0.01958 -0.01910 2.77693 D35 -0.86530 -0.00066 0.00000 -0.10909 -0.11039 -0.97569 D36 -3.10626 -0.00092 0.00000 -0.10493 -0.10530 3.07162 D37 1.06553 -0.00180 0.00000 -0.10307 -0.10322 0.96231 D38 -2.98610 -0.00002 0.00000 -0.10944 -0.11036 -3.09647 D39 1.05612 -0.00028 0.00000 -0.10528 -0.10527 0.95085 D40 -1.05527 -0.00116 0.00000 -0.10342 -0.10319 -1.15846 D41 1.23989 -0.00036 0.00000 -0.10526 -0.10643 1.13346 D42 -1.00107 -0.00062 0.00000 -0.10109 -0.10134 -1.10241 D43 -3.11246 -0.00151 0.00000 -0.09923 -0.09926 3.07147 D44 2.74552 0.00053 0.00000 0.00743 0.00723 2.75276 D45 -1.53634 0.00036 0.00000 0.00319 0.00297 -1.53337 D46 0.56188 0.00072 0.00000 0.00275 0.00290 0.56477 D47 1.01387 -0.00006 0.00000 -0.03191 -0.03151 0.98235 D48 3.01519 -0.00023 0.00000 -0.03614 -0.03578 2.97941 D49 -1.16978 0.00013 0.00000 -0.03658 -0.03585 -1.20563 D50 -0.75343 -0.00007 0.00000 -0.04633 -0.04611 -0.79954 D51 1.24790 -0.00024 0.00000 -0.05057 -0.05038 1.19752 D52 -2.93707 0.00011 0.00000 -0.05101 -0.05045 -2.98753 D53 -0.12349 -0.00003 0.00000 0.11703 0.11762 -0.00587 D54 1.66964 -0.00049 0.00000 0.13204 0.13095 1.80059 D55 -1.88492 -0.00030 0.00000 0.06686 0.06639 -1.81853 D56 -1.97259 0.00067 0.00000 0.19471 0.19655 -1.77604 D57 -0.17945 0.00022 0.00000 0.20971 0.20988 0.03043 D58 2.54917 0.00041 0.00000 0.14453 0.14532 2.69449 D59 1.74798 0.00086 0.00000 0.09267 0.09346 1.84145 D60 -2.74206 0.00041 0.00000 0.10767 0.10679 -2.63527 D61 -0.01344 0.00060 0.00000 0.04249 0.04223 0.02879 D62 1.88134 0.00001 0.00000 -0.03140 -0.03385 1.84749 D63 -1.23808 0.00004 0.00000 -0.05649 -0.05873 -1.29681 D64 -2.69947 -0.00038 0.00000 -0.11073 -0.11106 -2.81053 D65 0.46429 -0.00035 0.00000 -0.13583 -0.13594 0.32835 D66 -0.09611 -0.00047 0.00000 -0.01437 -0.01409 -0.11020 D67 3.06766 -0.00044 0.00000 -0.03946 -0.03897 3.02869 D68 -1.76049 -0.00134 0.00000 -0.09809 -0.09575 -1.85624 D69 1.36996 -0.00019 0.00000 -0.08076 -0.07881 1.29115 D70 0.11860 -0.00099 0.00000 -0.05531 -0.05581 0.06279 D71 -3.03414 0.00017 0.00000 -0.03798 -0.03887 -3.07301 D72 2.87578 -0.00091 0.00000 -0.11715 -0.11719 2.75859 D73 -0.27696 0.00024 0.00000 -0.09982 -0.10025 -0.37721 D74 0.00205 -0.00010 0.00000 0.00439 0.00440 0.00646 D75 2.18153 -0.00021 0.00000 0.00326 0.00308 2.18462 D76 -2.06734 -0.00040 0.00000 0.00118 0.00099 -2.06635 D77 -2.17139 -0.00015 0.00000 -0.00441 -0.00420 -2.17560 D78 0.00809 -0.00026 0.00000 -0.00553 -0.00552 0.00257 D79 2.04240 -0.00045 0.00000 -0.00762 -0.00762 2.03479 D80 2.07953 0.00015 0.00000 -0.00072 -0.00051 2.07902 D81 -2.02417 0.00005 0.00000 -0.00185 -0.00183 -2.02601 D82 0.01014 -0.00015 0.00000 -0.00393 -0.00392 0.00621 D83 0.17289 -0.00013 0.00000 -0.02199 -0.02275 0.15014 D84 -2.98915 -0.00002 0.00000 0.00220 0.00006 -2.98908 D85 -0.18128 0.00061 0.00000 0.04777 0.04843 -0.13285 D86 2.97006 -0.00039 0.00000 0.03281 0.03352 3.00358 Item Value Threshold Converged? Maximum Force 0.008517 0.000450 NO RMS Force 0.001459 0.000300 NO Maximum Displacement 0.404965 0.001800 NO RMS Displacement 0.080011 0.001200 NO Predicted change in Energy=-3.348474D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.549145 -0.191427 0.030682 2 6 0 6.899257 -0.425650 0.272282 3 6 0 5.969252 2.142688 0.350221 4 6 0 5.079888 1.121903 0.063959 5 1 0 4.927486 -0.973003 -0.398011 6 1 0 4.096965 1.352355 -0.337447 7 6 0 7.766996 0.617814 -1.520564 8 1 0 8.742129 0.270891 -1.208369 9 6 0 7.319640 1.930957 -1.509873 10 1 0 7.895295 2.795529 -1.211508 11 1 0 5.652718 3.174778 0.218991 12 1 0 7.311960 -1.412360 0.077469 13 6 0 7.108503 1.901170 1.317957 14 1 0 7.917614 2.618938 1.147890 15 1 0 6.724327 2.122489 2.322843 16 6 0 7.636215 0.435306 1.277876 17 1 0 8.714795 0.407458 1.089899 18 1 0 7.493379 -0.031192 2.261266 19 6 0 7.025549 -0.100104 -2.583432 20 6 0 6.260487 2.053933 -2.537928 21 8 0 6.042186 0.778995 -3.085560 22 8 0 7.144643 -1.204462 -3.020716 23 8 0 5.645201 3.012384 -2.913704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391414 0.000000 3 C 2.393050 2.732644 0.000000 4 C 1.395043 2.397586 1.383805 0.000000 5 H 1.086784 2.153315 3.369371 2.150645 0.000000 6 H 2.151188 3.374301 2.145454 1.086450 2.469965 7 C 2.824907 2.248574 3.009479 3.159963 3.442911 8 H 3.456028 2.464482 3.690755 3.969262 4.093342 9 C 3.164250 2.984358 2.308317 2.854471 3.923216 10 H 3.996168 3.683709 2.564145 3.514876 4.865336 11 H 3.373058 3.810482 1.087485 2.136929 4.255672 12 H 2.144851 1.087140 3.809938 3.377102 2.470796 13 C 2.909920 2.559553 1.514179 2.508993 3.995279 14 H 3.841347 3.327650 2.158519 3.386548 4.922673 15 H 3.462551 3.275426 2.112294 2.967813 4.495971 16 C 2.510806 1.515115 2.560169 2.912013 3.482692 17 H 3.391451 2.158413 3.331089 3.843895 4.296889 18 H 2.963313 2.112969 3.271209 3.461607 3.813472 19 C 3.003615 2.876983 3.840859 3.505364 3.152759 20 C 3.485026 3.801794 2.904152 3.005380 3.939350 21 O 3.300875 3.668902 3.697238 3.311053 3.396318 22 O 3.589273 3.392727 4.893687 4.380685 3.442083 23 O 4.352361 4.852137 3.393315 3.572111 4.767299 6 7 8 9 10 6 H 0.000000 7 C 3.925359 0.000000 8 H 4.848259 1.081066 0.000000 9 C 3.477787 1.387295 2.206852 0.000000 10 H 4.156205 2.203275 2.662881 1.080687 0.000000 11 H 2.459922 3.746237 4.473743 2.704568 2.686877 12 H 4.260517 2.623428 2.555797 3.701012 4.439378 13 C 3.480075 3.183994 3.421822 2.835857 2.795909 14 H 4.290433 3.338837 3.427113 2.809732 2.366102 15 H 3.817497 4.257110 4.468713 3.883400 3.783620 16 C 3.997067 2.807433 2.726076 3.179424 3.440175 17 H 4.924886 2.785156 2.302485 3.320590 3.416275 18 H 4.494790 3.846858 3.699865 4.254610 4.495781 19 C 3.966194 1.481498 2.230489 2.316080 3.320139 20 C 3.164673 2.316686 3.332493 1.481157 2.232029 21 O 3.415370 2.334558 3.327417 2.332745 3.318508 22 O 4.798498 2.440997 2.830765 3.484843 4.453835 23 O 3.433633 3.489530 4.473803 2.438026 2.829738 11 12 13 14 15 11 H 0.000000 12 H 4.880056 0.000000 13 C 2.224660 3.543965 0.000000 14 H 2.510292 4.214734 1.094885 0.000000 15 H 2.584927 4.228733 1.098349 1.746685 0.000000 16 C 3.544038 2.227103 1.558475 2.205522 2.184052 17 H 4.218158 2.510916 2.205302 2.351489 2.902317 18 H 4.223406 2.590271 2.184487 2.905644 2.287701 19 C 4.523615 2.980679 4.385523 4.702311 5.394645 20 C 3.037480 4.467783 3.950989 4.080509 4.883333 21 O 4.100186 4.052052 4.667684 4.982442 5.614368 22 O 5.647945 3.109657 5.335760 5.709041 6.308636 23 O 3.136911 5.594959 4.613351 4.670676 5.420134 16 17 18 19 20 16 C 0.000000 17 H 1.095191 0.000000 18 H 1.097761 1.748248 0.000000 19 C 3.945792 4.074866 4.867721 0.000000 20 C 4.367258 4.679277 5.375875 2.286321 0.000000 21 O 4.658179 4.971453 5.599189 1.411365 1.404643 22 O 4.626918 4.686237 5.421947 1.193737 3.410565 23 O 5.307995 5.677753 6.281674 3.420822 1.199339 21 22 23 21 O 0.000000 22 O 2.270180 0.000000 23 O 2.274898 4.476781 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 -0.937420 0.694961 1.460843 2 6 0 -1.295093 1.373397 0.299884 3 6 0 -1.351275 -1.358666 0.304110 4 6 0 -0.960174 -0.699890 1.456486 5 1 0 -0.434788 1.221226 2.268002 6 1 0 -0.476745 -1.248370 2.260127 7 6 0 0.385056 0.702378 -1.035374 8 1 0 -0.005982 1.358401 -1.800506 9 6 0 0.382797 -0.684655 -1.062283 10 1 0 0.012056 -1.303592 -1.866865 11 1 0 -1.217234 -2.435771 0.237018 12 1 0 -1.114419 2.443199 0.230917 13 6 0 -2.412470 -0.750981 -0.588819 14 1 0 -2.334506 -1.148635 -1.605955 15 1 0 -3.383351 -1.097929 -0.210153 16 6 0 -2.384507 0.807243 -0.587932 17 1 0 -2.294880 1.202520 -1.605364 18 1 0 -3.339018 1.189332 -0.203232 19 6 0 1.528374 1.132987 -0.197378 20 6 0 1.499670 -1.153121 -0.209664 21 8 0 2.096140 -0.024634 0.376649 22 8 0 1.980067 2.215235 0.025602 23 8 0 1.906181 -2.260888 0.004844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2269663 0.8413643 0.6435181 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 812.6077131709 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999553 -0.028846 -0.000085 0.007838 Ang= -3.43 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. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.682792748 A.U. after 14 cycles NFock= 14 Conv=0.35D-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 0.002369094 -0.008329008 0.000281015 2 6 -0.000847698 0.000571759 -0.000595418 3 6 0.003367736 0.003705760 0.000514679 4 6 -0.005746505 0.004045194 0.000594384 5 1 0.000503445 -0.000211213 -0.000519353 6 1 -0.000022523 0.000228423 -0.000612396 7 6 0.001030469 -0.003150540 -0.001392778 8 1 0.000830767 -0.000258166 -0.001523379 9 6 -0.001806196 0.001401557 -0.001871976 10 1 -0.001485065 0.001397446 0.001465212 11 1 0.000106520 -0.000042353 -0.000280629 12 1 -0.000684465 -0.000645580 0.000941803 13 6 -0.000027760 0.000063107 0.000442997 14 1 0.000050943 0.000033331 -0.000141707 15 1 0.000167359 -0.000276102 0.000093183 16 6 -0.000118905 -0.000211140 -0.000012876 17 1 0.000071347 0.000051742 0.000197849 18 1 0.000097839 0.000217261 0.000231067 19 6 -0.005909525 0.012196043 0.000135918 20 6 0.002078911 -0.003571055 -0.001617133 21 8 0.005614767 0.001070396 0.007240116 22 8 0.002653226 -0.011964993 -0.002621543 23 8 -0.002293782 0.003678131 -0.000949034 ------------------------------------------------------------------- Cartesian Forces: Max 0.012196043 RMS 0.003072141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012291996 RMS 0.001479950 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 --- -0.04817 0.00034 0.00193 0.00579 0.00683 Eigenvalues --- 0.01165 0.01282 0.01346 0.01502 0.01649 Eigenvalues --- 0.01905 0.02065 0.02452 0.02492 0.02712 Eigenvalues --- 0.03105 0.03217 0.03925 0.04025 0.04173 Eigenvalues --- 0.04206 0.04440 0.04533 0.05182 0.06461 Eigenvalues --- 0.06895 0.06914 0.07199 0.07765 0.08066 Eigenvalues --- 0.08068 0.08816 0.09123 0.09740 0.09903 Eigenvalues --- 0.11273 0.12887 0.14113 0.15787 0.17806 Eigenvalues --- 0.19585 0.22043 0.23169 0.27190 0.27891 Eigenvalues --- 0.28263 0.28693 0.28795 0.28956 0.29089 Eigenvalues --- 0.29447 0.29481 0.29636 0.29726 0.29850 Eigenvalues --- 0.30591 0.31556 0.32188 0.34444 0.39523 Eigenvalues --- 0.56304 0.63452 0.65999 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D33 D3 1 0.57459 0.53854 0.15802 0.14624 -0.13905 D46 D58 D34 D6 D20 1 -0.13834 0.13245 0.13099 -0.12656 0.12445 RFO step: Lambda0=3.810889656D-05 Lambda=-1.71403783D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03048842 RMS(Int)= 0.00046134 Iteration 2 RMS(Cart)= 0.00062772 RMS(Int)= 0.00017523 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00017523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62939 -0.00080 0.00000 -0.00554 -0.00557 2.62382 R2 2.63625 0.00688 0.00000 0.02335 0.02321 2.65946 R3 2.05372 0.00007 0.00000 -0.00026 -0.00026 2.05346 R4 4.24919 0.00186 0.00000 0.09880 0.09885 4.34804 R5 2.05440 0.00016 0.00000 0.00014 0.00014 2.05454 R6 2.86315 0.00107 0.00000 -0.00263 -0.00265 2.86050 R7 2.61501 0.00382 0.00000 0.02089 0.02080 2.63581 R8 4.36209 -0.00026 0.00000 -0.14058 -0.14070 4.22139 R9 2.05505 -0.00004 0.00000 -0.00061 -0.00061 2.05444 R10 2.86138 0.00052 0.00000 0.00266 0.00286 2.86424 R11 2.05309 0.00030 0.00000 0.00023 0.00023 2.05332 R12 2.04292 0.00040 0.00000 -0.00047 -0.00047 2.04245 R13 2.62161 0.00376 0.00000 0.00346 0.00342 2.62502 R14 2.79963 -0.00162 0.00000 -0.00960 -0.00951 2.79012 R15 2.04220 0.00074 0.00000 0.00244 0.00244 2.04465 R16 2.79898 -0.00175 0.00000 0.00110 0.00105 2.80003 R17 2.06903 0.00008 0.00000 0.00068 0.00068 2.06971 R18 2.07558 -0.00003 0.00000 -0.00146 -0.00146 2.07412 R19 2.94509 0.00110 0.00000 0.00096 0.00120 2.94629 R20 2.06961 0.00003 0.00000 -0.00043 -0.00043 2.06918 R21 2.07447 0.00011 0.00000 0.00085 0.00085 2.07532 R22 2.66709 -0.00358 0.00000 -0.03308 -0.03309 2.63400 R23 2.25584 0.01229 0.00000 0.02488 0.02488 2.28071 R24 2.65439 -0.00205 0.00000 -0.01680 -0.01690 2.63749 R25 2.26642 0.00441 0.00000 0.00621 0.00621 2.27263 A1 2.07227 -0.00055 0.00000 -0.00338 -0.00322 2.06905 A2 2.09725 -0.00027 0.00000 -0.00176 -0.00185 2.09540 A3 2.08752 0.00078 0.00000 0.00338 0.00327 2.09080 A4 1.72935 0.00067 0.00000 -0.01164 -0.01140 1.71795 A5 2.08291 -0.00095 0.00000 -0.00104 -0.00117 2.08174 A6 2.08467 0.00047 0.00000 0.00352 0.00332 2.08799 A7 1.70299 0.00053 0.00000 0.00593 0.00594 1.70893 A8 1.64866 -0.00077 0.00000 -0.01023 -0.01042 1.63824 A9 2.03760 0.00030 0.00000 0.00430 0.00447 2.04207 A10 1.71290 0.00025 0.00000 0.01631 0.01646 1.72936 A11 2.08066 -0.00028 0.00000 -0.00387 -0.00395 2.07671 A12 2.09221 -0.00027 0.00000 -0.01037 -0.01082 2.08139 A13 1.73158 -0.00019 0.00000 -0.02213 -0.02210 1.70948 A14 1.63106 -0.00016 0.00000 0.03099 0.03096 1.66202 A15 2.03476 0.00059 0.00000 0.00385 0.00400 2.03877 A16 2.07511 -0.00093 0.00000 -0.00746 -0.00758 2.06753 A17 2.08886 0.00061 0.00000 0.00104 0.00076 2.08962 A18 2.09603 0.00024 0.00000 -0.00116 -0.00142 2.09461 A19 1.53971 0.00059 0.00000 0.01841 0.01876 1.55847 A20 1.88459 -0.00027 0.00000 -0.02774 -0.02799 1.85660 A21 1.72542 -0.00053 0.00000 -0.03444 -0.03465 1.69077 A22 2.20483 -0.00010 0.00000 0.01285 0.01263 2.21746 A23 2.09798 -0.00009 0.00000 0.00162 0.00150 2.09949 A24 1.87846 0.00024 0.00000 0.00433 0.00375 1.88221 A25 1.85634 0.00044 0.00000 0.03161 0.03125 1.88759 A26 1.58656 -0.00090 0.00000 -0.03127 -0.03122 1.55533 A27 1.70456 0.00022 0.00000 0.01461 0.01479 1.71935 A28 2.19891 0.00053 0.00000 0.00971 0.00979 2.20870 A29 1.87951 -0.00032 0.00000 -0.00955 -0.00968 1.86983 A30 2.10147 -0.00005 0.00000 -0.00567 -0.00562 2.09585 A31 1.93069 -0.00024 0.00000 -0.00247 -0.00250 1.92818 A32 1.86442 0.00019 0.00000 0.00523 0.00519 1.86961 A33 1.96964 0.00031 0.00000 -0.00075 -0.00065 1.96899 A34 1.84263 0.00010 0.00000 0.00185 0.00187 1.84450 A35 1.94162 -0.00007 0.00000 -0.00226 -0.00230 1.93932 A36 1.90868 -0.00030 0.00000 -0.00109 -0.00111 1.90757 A37 1.96800 0.00090 0.00000 0.00246 0.00233 1.97033 A38 1.92907 -0.00015 0.00000 0.00110 0.00113 1.93021 A39 1.86481 -0.00012 0.00000 0.00197 0.00202 1.86682 A40 1.94100 -0.00046 0.00000 -0.00053 -0.00047 1.94053 A41 1.90986 -0.00029 0.00000 -0.00253 -0.00252 1.90734 A42 1.84533 0.00008 0.00000 -0.00278 -0.00280 1.84252 A43 1.87770 -0.00224 0.00000 -0.00468 -0.00461 1.87308 A44 2.29319 -0.00155 0.00000 -0.02564 -0.02574 2.26745 A45 2.11229 0.00379 0.00000 0.03036 0.03024 2.14254 A46 1.88219 -0.00229 0.00000 -0.00728 -0.00751 1.87467 A47 2.27927 0.00074 0.00000 0.00238 0.00234 2.28161 A48 2.12172 0.00156 0.00000 0.00504 0.00500 2.12672 A49 1.89480 0.00455 0.00000 0.01647 0.01636 1.91116 D1 -1.13699 0.00016 0.00000 0.01144 0.01157 -1.12542 D2 -2.95326 -0.00059 0.00000 0.01193 0.01192 -2.94134 D3 0.61551 -0.00022 0.00000 -0.00671 -0.00672 0.60880 D4 1.76007 0.00011 0.00000 0.00381 0.00394 1.76401 D5 -0.05620 -0.00064 0.00000 0.00430 0.00429 -0.05191 D6 -2.77061 -0.00027 0.00000 -0.01433 -0.01435 -2.78496 D7 -0.01232 0.00015 0.00000 0.02913 0.02917 0.01685 D8 2.89987 -0.00024 0.00000 -0.00795 -0.00797 2.89190 D9 -2.91077 0.00035 0.00000 0.03744 0.03751 -2.87326 D10 0.00142 -0.00004 0.00000 0.00037 0.00037 0.00179 D11 -3.06797 0.00087 0.00000 -0.01040 -0.01024 -3.07821 D12 0.98454 0.00081 0.00000 -0.02541 -0.02476 0.95978 D13 -0.96828 0.00085 0.00000 -0.00767 -0.00789 -0.97617 D14 -0.94812 0.00019 0.00000 -0.01285 -0.01279 -0.96092 D15 3.10439 0.00013 0.00000 -0.02786 -0.02731 3.07708 D16 1.15156 0.00017 0.00000 -0.01012 -0.01044 1.14112 D17 1.10715 0.00044 0.00000 -0.00948 -0.00932 1.09783 D18 -1.12352 0.00038 0.00000 -0.02449 -0.02384 -1.14736 D19 -3.07634 0.00042 0.00000 -0.00675 -0.00697 -3.08331 D20 -0.57804 -0.00054 0.00000 -0.00915 -0.00916 -0.58720 D21 -2.76270 -0.00049 0.00000 -0.01116 -0.01118 -2.77388 D22 1.52084 -0.00044 0.00000 -0.00952 -0.00955 1.51128 D23 1.22062 -0.00012 0.00000 -0.02811 -0.02801 1.19261 D24 -0.96404 -0.00007 0.00000 -0.03012 -0.03004 -0.99408 D25 -2.96369 -0.00002 0.00000 -0.02848 -0.02841 -2.99210 D26 2.97990 0.00012 0.00000 -0.02604 -0.02604 2.95386 D27 0.79524 0.00018 0.00000 -0.02805 -0.02806 0.76718 D28 -1.20441 0.00023 0.00000 -0.02641 -0.02643 -1.23084 D29 1.12871 -0.00005 0.00000 0.00838 0.00822 1.13693 D30 -1.78252 0.00029 0.00000 0.04532 0.04518 -1.73734 D31 2.96801 -0.00019 0.00000 -0.00891 -0.00901 2.95900 D32 0.05678 0.00015 0.00000 0.02803 0.02795 0.08473 D33 -0.59503 0.00005 0.00000 -0.03551 -0.03541 -0.63044 D34 2.77693 0.00039 0.00000 0.00143 0.00155 2.77848 D35 -0.97569 -0.00033 0.00000 -0.03276 -0.03340 -1.00909 D36 3.07162 -0.00066 0.00000 -0.03903 -0.03924 3.03238 D37 0.96231 -0.00048 0.00000 -0.02952 -0.02963 0.93269 D38 -3.09647 -0.00006 0.00000 -0.02732 -0.02775 -3.12422 D39 0.95085 -0.00038 0.00000 -0.03360 -0.03359 0.91726 D40 -1.15846 -0.00021 0.00000 -0.02409 -0.02397 -1.18244 D41 1.13346 -0.00060 0.00000 -0.03454 -0.03472 1.09874 D42 -1.10241 -0.00093 0.00000 -0.04081 -0.04056 -1.14296 D43 3.07147 -0.00075 0.00000 -0.03130 -0.03094 3.04052 D44 2.75276 0.00001 0.00000 0.01643 0.01638 2.76913 D45 -1.53337 0.00012 0.00000 0.02025 0.02018 -1.51319 D46 0.56477 0.00006 0.00000 0.02193 0.02187 0.58664 D47 0.98235 -0.00014 0.00000 -0.01930 -0.01916 0.96320 D48 2.97941 -0.00003 0.00000 -0.01547 -0.01535 2.96406 D49 -1.20563 -0.00010 0.00000 -0.01380 -0.01367 -1.21930 D50 -0.79954 0.00005 0.00000 -0.01118 -0.01122 -0.81077 D51 1.19752 0.00016 0.00000 -0.00736 -0.00742 1.19010 D52 -2.98753 0.00010 0.00000 -0.00568 -0.00573 -2.99326 D53 -0.00587 0.00040 0.00000 0.03373 0.03378 0.02791 D54 1.80059 -0.00018 0.00000 0.02279 0.02275 1.82335 D55 -1.81853 0.00010 0.00000 0.00838 0.00842 -1.81011 D56 -1.77604 -0.00012 0.00000 0.02570 0.02593 -1.75011 D57 0.03043 -0.00070 0.00000 0.01475 0.01490 0.04533 D58 2.69449 -0.00042 0.00000 0.00035 0.00057 2.69506 D59 1.84145 -0.00022 0.00000 -0.01515 -0.01515 1.82630 D60 -2.63527 -0.00080 0.00000 -0.02610 -0.02617 -2.66144 D61 0.02879 -0.00052 0.00000 -0.04050 -0.04050 -0.01171 D62 1.84749 -0.00012 0.00000 -0.01633 -0.01629 1.83121 D63 -1.29681 0.00012 0.00000 0.00297 0.00277 -1.29403 D64 -2.81053 0.00025 0.00000 -0.01481 -0.01458 -2.82511 D65 0.32835 0.00048 0.00000 0.00449 0.00448 0.33284 D66 -0.11020 0.00032 0.00000 0.02664 0.02675 -0.08345 D67 3.02869 0.00056 0.00000 0.04594 0.04581 3.07450 D68 -1.85624 0.00009 0.00000 0.00291 0.00310 -1.85313 D69 1.29115 -0.00067 0.00000 -0.02364 -0.02349 1.26766 D70 0.06279 0.00057 0.00000 0.04028 0.04008 0.10287 D71 -3.07301 -0.00019 0.00000 0.01374 0.01348 -3.05953 D72 2.75859 0.00102 0.00000 0.03194 0.03199 2.79058 D73 -0.37721 0.00026 0.00000 0.00539 0.00539 -0.37181 D74 0.00646 -0.00012 0.00000 -0.00310 -0.00309 0.00337 D75 2.18462 0.00000 0.00000 -0.00017 -0.00017 2.18445 D76 -2.06635 -0.00035 0.00000 -0.00542 -0.00539 -2.07174 D77 -2.17560 0.00001 0.00000 0.00255 0.00254 -2.17306 D78 0.00257 0.00013 0.00000 0.00548 0.00546 0.00803 D79 2.03479 -0.00022 0.00000 0.00023 0.00024 2.03502 D80 2.07902 0.00011 0.00000 0.00226 0.00227 2.08129 D81 -2.02601 0.00023 0.00000 0.00519 0.00519 -2.02081 D82 0.00621 -0.00012 0.00000 -0.00006 -0.00003 0.00618 D83 0.15014 0.00048 0.00000 0.00046 0.00058 0.15071 D84 -2.98908 0.00028 0.00000 -0.01634 -0.01671 -3.00579 D85 -0.13285 -0.00081 0.00000 -0.02504 -0.02523 -0.15808 D86 3.00358 -0.00013 0.00000 -0.00139 -0.00151 3.00207 Item Value Threshold Converged? Maximum Force 0.012292 0.000450 NO RMS Force 0.001480 0.000300 NO Maximum Displacement 0.118238 0.001800 NO RMS Displacement 0.030457 0.001200 NO Predicted change in Energy=-9.075361D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.545675 -0.195508 0.022951 2 6 0 6.887804 -0.441125 0.280236 3 6 0 6.007400 2.148678 0.320576 4 6 0 5.087536 1.134813 0.053327 5 1 0 4.925949 -0.969984 -0.420808 6 1 0 4.115445 1.379588 -0.365911 7 6 0 7.784672 0.649803 -1.536237 8 1 0 8.767544 0.317002 -1.233950 9 6 0 7.291501 1.947798 -1.496256 10 1 0 7.832725 2.833593 -1.191096 11 1 0 5.706752 3.183728 0.178425 12 1 0 7.295821 -1.428445 0.078354 13 6 0 7.126600 1.891510 1.309809 14 1 0 7.953587 2.589901 1.142779 15 1 0 6.736070 2.127445 2.308052 16 6 0 7.625566 0.414564 1.287625 17 1 0 8.706078 0.364462 1.117558 18 1 0 7.461163 -0.038628 2.274366 19 6 0 7.034981 -0.087259 -2.572893 20 6 0 6.230665 2.043602 -2.526265 21 8 0 6.038223 0.763429 -3.047902 22 8 0 7.179035 -1.214868 -2.978301 23 8 0 5.582836 2.985292 -2.900216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388464 0.000000 3 C 2.407692 2.735656 0.000000 4 C 1.407327 2.403338 1.394810 0.000000 5 H 1.086644 2.149426 3.383081 2.163582 0.000000 6 H 2.162799 3.379123 2.154590 1.086570 2.486045 7 C 2.856348 2.300884 2.975411 3.168042 3.469897 8 H 3.496127 2.530007 3.659232 3.983510 4.132237 9 C 3.154308 3.004304 2.233863 2.814181 3.907157 10 H 3.984967 3.712340 2.466997 3.459842 4.848700 11 H 3.386644 3.813766 1.087164 2.144092 4.268731 12 H 2.141545 1.087214 3.809791 3.383407 2.464882 13 C 2.917357 2.560903 1.515693 2.511796 4.003255 14 H 3.848448 3.326708 2.158318 3.393882 4.927898 15 H 3.469127 3.276066 2.116949 2.964249 4.507470 16 C 2.509489 1.513713 2.561405 2.912704 3.481903 17 H 3.391147 2.157823 3.331887 3.849660 4.293797 18 H 2.960165 2.113599 3.273382 3.456022 3.815587 19 C 2.994687 2.878754 3.798354 3.490420 3.139855 20 C 3.461405 3.805541 2.857515 2.964276 3.900888 21 O 3.254581 3.639950 3.642321 3.264866 3.338188 22 O 3.565736 3.361779 4.854766 4.368769 3.417182 23 O 4.320160 4.853715 3.354651 3.520372 4.714147 6 7 8 9 10 6 H 0.000000 7 C 3.919881 0.000000 8 H 4.850216 1.080820 0.000000 9 C 3.418753 1.389103 2.215175 0.000000 10 H 4.075934 2.211419 2.684949 1.081980 0.000000 11 H 2.466471 3.698458 4.425084 2.616010 2.553026 12 H 4.265819 2.676751 2.633381 3.725377 4.479368 13 C 3.483841 3.174094 3.412108 2.811469 2.764174 14 H 4.297945 3.312044 3.387836 2.795560 2.349673 15 H 3.817989 4.249888 4.466584 3.848836 3.734346 16 C 3.998299 2.838106 2.769833 3.195684 3.469680 17 H 4.930017 2.823657 2.352790 3.367492 3.491309 18 H 4.491796 3.885781 3.760504 4.265239 4.516320 19 C 3.942854 1.476466 2.226649 2.316550 3.328233 20 C 3.095512 2.310361 3.329711 1.481712 2.230104 21 O 3.357052 2.312601 3.307402 2.319706 3.309614 22 O 4.789715 2.433792 2.812960 3.494505 4.473416 23 O 3.339795 3.487553 4.476447 2.442752 2.829507 11 12 13 14 15 11 H 0.000000 12 H 4.879272 0.000000 13 C 2.228413 3.545027 0.000000 14 H 2.516123 4.208652 1.095242 0.000000 15 H 2.590472 4.234292 1.097574 1.747591 0.000000 16 C 3.546892 2.228844 1.559111 2.204692 2.183217 17 H 4.222107 2.506648 2.205354 2.349352 2.899366 18 H 4.225460 2.604112 2.183515 2.903814 2.284462 19 C 4.475857 2.982605 4.358817 4.670892 5.368229 20 C 2.981563 4.469195 3.942244 4.090084 4.861387 21 O 4.046838 4.019869 4.631066 4.956452 5.570796 22 O 5.610721 3.066333 5.295302 5.662110 6.269993 23 O 3.087517 5.593503 4.615612 4.703467 5.402954 16 17 18 19 20 16 C 0.000000 17 H 1.094962 0.000000 18 H 1.098212 1.746568 0.000000 19 C 3.937539 4.076278 4.866202 0.000000 20 C 4.375531 4.714300 5.375488 2.278084 0.000000 21 O 4.630135 4.962628 5.567279 1.393854 1.395700 22 O 4.588307 4.647817 5.390144 1.206901 3.423648 23 O 5.321598 5.724151 6.280805 3.414152 1.202623 21 22 23 21 O 0.000000 22 O 2.284723 0.000000 23 O 2.272854 4.493918 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 -0.921991 0.666381 1.475957 2 6 0 -1.312632 1.360073 0.338404 3 6 0 -1.298581 -1.374274 0.254939 4 6 0 -0.923769 -0.740474 1.439551 5 1 0 -0.405906 1.185053 2.279344 6 1 0 -0.410148 -1.300192 2.216432 7 6 0 0.386275 0.693894 -1.063020 8 1 0 -0.010898 1.342507 -1.830955 9 6 0 0.379008 -0.695164 -1.054508 10 1 0 0.007286 -1.342372 -1.837851 11 1 0 -1.140823 -2.445540 0.157846 12 1 0 -1.139949 2.432102 0.283926 13 6 0 -2.394085 -0.764566 -0.596796 14 1 0 -2.322960 -1.125444 -1.628428 15 1 0 -3.350030 -1.145076 -0.214632 16 6 0 -2.402593 0.793702 -0.546205 17 1 0 -2.344010 1.222569 -1.551979 18 1 0 -3.360676 1.137949 -0.134329 19 6 0 1.504903 1.145667 -0.211830 20 6 0 1.511330 -1.132396 -0.204718 21 8 0 2.067996 0.011151 0.370089 22 8 0 1.909169 2.261399 0.007992 23 8 0 1.936700 -2.232377 0.030667 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2237111 0.8521628 0.6483351 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 814.0978821818 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.002263 -0.002259 -0.007853 Ang= -0.97 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. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.683118682 A.U. after 13 cycles NFock= 13 Conv=0.68D-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 -0.001497332 0.002579191 0.000186056 2 6 0.000506807 0.000590314 -0.000265226 3 6 -0.001955988 -0.003082017 0.000096119 4 6 0.001876954 -0.000918077 0.000344129 5 1 -0.000226663 0.000211859 -0.000062867 6 1 -0.000075236 -0.000105357 0.000055862 7 6 0.001471419 -0.002418278 0.001039068 8 1 0.000369361 -0.000066715 -0.000098860 9 6 0.000176490 0.003285623 -0.000909307 10 1 0.000035664 0.000065645 -0.000571397 11 1 -0.000371436 0.000117365 0.000565614 12 1 -0.000250074 -0.000247035 0.000653071 13 6 0.000289699 0.000162856 -0.000461788 14 1 0.000135307 0.000032960 -0.000029127 15 1 -0.000174746 0.000013929 0.000018124 16 6 0.000356740 -0.000018293 0.000167314 17 1 0.000085143 0.000067228 -0.000189665 18 1 -0.000096904 0.000089283 0.000022526 19 6 0.005271267 -0.008195127 0.002046001 20 6 -0.000942984 0.003533126 0.001167474 21 8 -0.003112034 -0.001783540 -0.003818659 22 8 -0.003038127 0.007462370 -0.000059579 23 8 0.001166673 -0.001377311 0.000105115 ------------------------------------------------------------------- Cartesian Forces: Max 0.008195127 RMS 0.001940772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007317054 RMS 0.000904886 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 --- -0.04806 -0.00316 0.00136 0.00503 0.00590 Eigenvalues --- 0.01148 0.01232 0.01287 0.01521 0.01665 Eigenvalues --- 0.01880 0.02081 0.02448 0.02500 0.02731 Eigenvalues --- 0.03106 0.03220 0.03924 0.04062 0.04176 Eigenvalues --- 0.04200 0.04443 0.04526 0.05223 0.06455 Eigenvalues --- 0.06884 0.06930 0.07662 0.07763 0.07929 Eigenvalues --- 0.08087 0.08770 0.09101 0.09869 0.09960 Eigenvalues --- 0.11270 0.13128 0.14111 0.15774 0.17845 Eigenvalues --- 0.19843 0.22151 0.23140 0.27186 0.27894 Eigenvalues --- 0.28450 0.28730 0.28794 0.28956 0.29108 Eigenvalues --- 0.29449 0.29488 0.29636 0.29733 0.29860 Eigenvalues --- 0.30612 0.31568 0.32299 0.34443 0.39532 Eigenvalues --- 0.57184 0.63629 0.65940 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D33 D3 1 -0.57372 -0.53775 -0.16077 -0.14559 0.13895 D46 D58 D34 D6 D20 1 0.13736 -0.13402 -0.13077 0.12703 -0.12502 RFO step: Lambda0=1.256324656D-06 Lambda=-3.26884899D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.580 Iteration 1 RMS(Cart)= 0.04002363 RMS(Int)= 0.00110526 Iteration 2 RMS(Cart)= 0.00126507 RMS(Int)= 0.00041449 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00041449 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62382 0.00100 0.00000 -0.00383 -0.00419 2.61963 R2 2.65946 -0.00240 0.00000 -0.01643 -0.01667 2.64279 R3 2.05346 0.00001 0.00000 0.00049 0.00049 2.05395 R4 4.34804 0.00013 0.00000 0.17473 0.17440 4.52244 R5 2.05454 0.00001 0.00000 -0.00003 -0.00003 2.05451 R6 2.86050 -0.00017 0.00000 -0.00549 -0.00521 2.85529 R7 2.63581 -0.00166 0.00000 0.00009 0.00021 2.63602 R8 4.22139 0.00115 0.00000 -0.18513 -0.18510 4.03629 R9 2.05444 0.00014 0.00000 0.00161 0.00161 2.05605 R10 2.86424 -0.00008 0.00000 0.00466 0.00495 2.86920 R11 2.05332 0.00003 0.00000 0.00028 0.00028 2.05360 R12 2.04245 0.00033 0.00000 -0.00033 -0.00033 2.04212 R13 2.62502 0.00293 0.00000 0.00529 0.00509 2.63011 R14 2.79012 0.00076 0.00000 -0.00914 -0.00892 2.78120 R15 2.04465 -0.00009 0.00000 0.00113 0.00113 2.04577 R16 2.80003 0.00044 0.00000 0.01372 0.01366 2.81369 R17 2.06971 0.00012 0.00000 0.00098 0.00098 2.07069 R18 2.07412 0.00009 0.00000 -0.00114 -0.00114 2.07298 R19 2.94629 -0.00041 0.00000 -0.00014 0.00059 2.94689 R20 2.06918 0.00011 0.00000 -0.00046 -0.00046 2.06872 R21 2.07532 0.00000 0.00000 0.00144 0.00144 2.07676 R22 2.63400 0.00254 0.00000 0.04099 0.04089 2.67489 R23 2.28071 -0.00732 0.00000 -0.02272 -0.02272 2.25799 R24 2.63749 0.00224 0.00000 -0.01249 -0.01280 2.62469 R25 2.27263 -0.00174 0.00000 -0.00292 -0.00292 2.26971 A1 2.06905 0.00021 0.00000 0.00347 0.00350 2.07256 A2 2.09540 0.00020 0.00000 0.00110 0.00105 2.09645 A3 2.09080 -0.00037 0.00000 -0.00173 -0.00180 2.08899 A4 1.71795 0.00033 0.00000 -0.01767 -0.01752 1.70043 A5 2.08174 0.00018 0.00000 0.00256 0.00241 2.08415 A6 2.08799 -0.00021 0.00000 0.00531 0.00452 2.09251 A7 1.70893 -0.00012 0.00000 0.01244 0.01261 1.72154 A8 1.63824 0.00002 0.00000 -0.02887 -0.02906 1.60918 A9 2.04207 -0.00006 0.00000 0.00582 0.00607 2.04814 A10 1.72936 0.00068 0.00000 0.03649 0.03685 1.76621 A11 2.07671 -0.00009 0.00000 -0.00651 -0.00723 2.06949 A12 2.08139 0.00021 0.00000 -0.00576 -0.00702 2.07437 A13 1.70948 -0.00013 0.00000 -0.01022 -0.00994 1.69954 A14 1.66202 -0.00030 0.00000 0.03127 0.03081 1.69283 A15 2.03877 -0.00024 0.00000 -0.01315 -0.01314 2.02563 A16 2.06753 0.00034 0.00000 -0.00523 -0.00490 2.06263 A17 2.08962 -0.00023 0.00000 0.00037 -0.00011 2.08951 A18 2.09461 -0.00005 0.00000 -0.00330 -0.00372 2.09089 A19 1.55847 0.00006 0.00000 0.03158 0.03221 1.59068 A20 1.85660 -0.00033 0.00000 -0.03851 -0.03955 1.81705 A21 1.69077 0.00062 0.00000 -0.05005 -0.04999 1.64078 A22 2.21746 0.00037 0.00000 0.01401 0.01367 2.23113 A23 2.09949 0.00014 0.00000 0.00810 0.00808 2.10756 A24 1.88221 -0.00064 0.00000 -0.00022 -0.00136 1.88085 A25 1.88759 -0.00083 0.00000 0.03088 0.03010 1.91769 A26 1.55533 0.00057 0.00000 -0.01155 -0.01081 1.54452 A27 1.71935 0.00015 0.00000 0.02292 0.02268 1.74203 A28 2.20870 0.00013 0.00000 -0.00507 -0.00580 2.20290 A29 1.86983 0.00034 0.00000 0.00245 0.00243 1.87225 A30 2.09585 -0.00046 0.00000 -0.01768 -0.01790 2.07795 A31 1.92818 0.00005 0.00000 0.00050 0.00033 1.92851 A32 1.86961 -0.00018 0.00000 0.00021 0.00026 1.86987 A33 1.96899 0.00011 0.00000 -0.00390 -0.00371 1.96528 A34 1.84450 0.00006 0.00000 0.00349 0.00352 1.84801 A35 1.93932 0.00018 0.00000 0.00147 0.00152 1.94083 A36 1.90757 -0.00024 0.00000 -0.00136 -0.00153 1.90604 A37 1.97033 -0.00047 0.00000 -0.00406 -0.00391 1.96643 A38 1.93021 0.00006 0.00000 0.00378 0.00383 1.93404 A39 1.86682 0.00023 0.00000 -0.00121 -0.00140 1.86543 A40 1.94053 0.00048 0.00000 0.00650 0.00642 1.94694 A41 1.90734 -0.00029 0.00000 -0.00434 -0.00437 1.90296 A42 1.84252 0.00001 0.00000 -0.00093 -0.00089 1.84163 A43 1.87308 0.00082 0.00000 0.00192 0.00203 1.87511 A44 2.26745 0.00338 0.00000 0.06731 0.06708 2.33453 A45 2.14254 -0.00419 0.00000 -0.06883 -0.06904 2.07350 A46 1.87467 0.00046 0.00000 0.00145 0.00110 1.87578 A47 2.28161 -0.00003 0.00000 -0.01507 -0.01490 2.26671 A48 2.12672 -0.00043 0.00000 0.01355 0.01372 2.14043 A49 1.91116 -0.00092 0.00000 -0.00632 -0.00660 1.90455 D1 -1.12542 -0.00025 0.00000 0.01763 0.01791 -1.10751 D2 -2.94134 -0.00036 0.00000 0.01303 0.01309 -2.92825 D3 0.60880 -0.00008 0.00000 -0.02564 -0.02565 0.58314 D4 1.76401 -0.00011 0.00000 0.02996 0.03017 1.79417 D5 -0.05191 -0.00022 0.00000 0.02536 0.02534 -0.02657 D6 -2.78496 0.00006 0.00000 -0.01331 -0.01340 -2.79836 D7 0.01685 -0.00002 0.00000 0.05252 0.05253 0.06937 D8 2.89190 0.00026 0.00000 0.01810 0.01799 2.90989 D9 -2.87326 -0.00024 0.00000 0.03980 0.03991 -2.83336 D10 0.00179 0.00003 0.00000 0.00539 0.00537 0.00716 D11 -3.07821 -0.00020 0.00000 -0.03792 -0.03768 -3.11589 D12 0.95978 -0.00055 0.00000 -0.05597 -0.05464 0.90514 D13 -0.97617 -0.00001 0.00000 -0.02839 -0.02896 -1.00513 D14 -0.96092 0.00004 0.00000 -0.03651 -0.03647 -0.99739 D15 3.07708 -0.00031 0.00000 -0.05456 -0.05343 3.02365 D16 1.14112 0.00022 0.00000 -0.02698 -0.02775 1.11338 D17 1.09783 -0.00004 0.00000 -0.03428 -0.03415 1.06368 D18 -1.14736 -0.00039 0.00000 -0.05233 -0.05112 -1.19847 D19 -3.08331 0.00015 0.00000 -0.02475 -0.02543 -3.10874 D20 -0.58720 0.00036 0.00000 -0.00538 -0.00533 -0.59253 D21 -2.77388 0.00004 0.00000 -0.01386 -0.01387 -2.78775 D22 1.51128 -0.00013 0.00000 -0.01400 -0.01398 1.49731 D23 1.19261 0.00072 0.00000 -0.04217 -0.04220 1.15041 D24 -0.99408 0.00040 0.00000 -0.05066 -0.05074 -1.04481 D25 -2.99210 0.00023 0.00000 -0.05080 -0.05085 -3.04294 D26 2.95386 0.00058 0.00000 -0.04244 -0.04246 2.91141 D27 0.76718 0.00026 0.00000 -0.05093 -0.05099 0.71619 D28 -1.23084 0.00009 0.00000 -0.05107 -0.05110 -1.28194 D29 1.13693 0.00024 0.00000 0.01268 0.01233 1.14926 D30 -1.73734 -0.00001 0.00000 0.04662 0.04633 -1.69101 D31 2.95900 0.00048 0.00000 0.02094 0.02080 2.97980 D32 0.08473 0.00023 0.00000 0.05488 0.05480 0.13953 D33 -0.63044 0.00013 0.00000 -0.04460 -0.04454 -0.67498 D34 2.77848 -0.00012 0.00000 -0.01066 -0.01054 2.76794 D35 -1.00909 0.00010 0.00000 -0.05410 -0.05552 -1.06461 D36 3.03238 -0.00007 0.00000 -0.05136 -0.05205 2.98034 D37 0.93269 0.00030 0.00000 -0.03313 -0.03355 0.89914 D38 -3.12422 0.00005 0.00000 -0.05401 -0.05482 3.10415 D39 0.91726 -0.00012 0.00000 -0.05126 -0.05135 0.86591 D40 -1.18244 0.00024 0.00000 -0.03304 -0.03285 -1.21529 D41 1.09874 0.00039 0.00000 -0.04517 -0.04584 1.05290 D42 -1.14296 0.00021 0.00000 -0.04243 -0.04237 -1.18534 D43 3.04052 0.00058 0.00000 -0.02420 -0.02387 3.01665 D44 2.76913 0.00023 0.00000 0.01006 0.00994 2.77907 D45 -1.51319 0.00022 0.00000 0.01456 0.01441 -1.49877 D46 0.58664 -0.00014 0.00000 0.01066 0.01047 0.59711 D47 0.96320 -0.00043 0.00000 -0.04997 -0.05012 0.91308 D48 2.96406 -0.00044 0.00000 -0.04547 -0.04564 2.91842 D49 -1.21930 -0.00080 0.00000 -0.04937 -0.04959 -1.26888 D50 -0.81077 -0.00008 0.00000 -0.05247 -0.05236 -0.86312 D51 1.19010 -0.00008 0.00000 -0.04796 -0.04788 1.14222 D52 -2.99326 -0.00044 0.00000 -0.05186 -0.05183 -3.04509 D53 0.02791 -0.00019 0.00000 0.05646 0.05597 0.08388 D54 1.82335 -0.00004 0.00000 0.06417 0.06353 1.88688 D55 -1.81011 -0.00016 0.00000 0.01689 0.01624 -1.79387 D56 -1.75011 -0.00016 0.00000 0.03997 0.04018 -1.70993 D57 0.04533 -0.00002 0.00000 0.04768 0.04774 0.09307 D58 2.69506 -0.00014 0.00000 0.00040 0.00045 2.69551 D59 1.82630 0.00013 0.00000 -0.01482 -0.01474 1.81156 D60 -2.66144 0.00027 0.00000 -0.00711 -0.00719 -2.66863 D61 -0.01171 0.00015 0.00000 -0.05439 -0.05448 -0.06619 D62 1.83121 -0.00025 0.00000 -0.01480 -0.01510 1.81610 D63 -1.29403 -0.00058 0.00000 -0.04152 -0.04224 -1.33628 D64 -2.82511 0.00021 0.00000 -0.00628 -0.00623 -2.83133 D65 0.33284 -0.00012 0.00000 -0.03301 -0.03337 0.29947 D66 -0.08345 0.00003 0.00000 0.04605 0.04594 -0.03751 D67 3.07450 -0.00031 0.00000 0.01933 0.01880 3.09330 D68 -1.85313 0.00046 0.00000 0.00311 0.00369 -1.84944 D69 1.26766 0.00078 0.00000 -0.00029 0.00001 1.26767 D70 0.10287 -0.00028 0.00000 0.04634 0.04652 0.14939 D71 -3.05953 0.00004 0.00000 0.04294 0.04284 -3.01669 D72 2.79058 -0.00021 0.00000 0.00645 0.00674 2.79732 D73 -0.37181 0.00011 0.00000 0.00305 0.00305 -0.36876 D74 0.00337 0.00013 0.00000 0.01126 0.01105 0.01442 D75 2.18445 0.00022 0.00000 0.01827 0.01819 2.20265 D76 -2.07174 0.00034 0.00000 0.01828 0.01817 -2.05357 D77 -2.17306 -0.00016 0.00000 0.01241 0.01226 -2.16080 D78 0.00803 -0.00007 0.00000 0.01943 0.01940 0.02743 D79 2.03502 0.00005 0.00000 0.01944 0.01938 2.05440 D80 2.08129 -0.00019 0.00000 0.00813 0.00801 2.08929 D81 -2.02081 -0.00010 0.00000 0.01514 0.01515 -2.00566 D82 0.00618 0.00001 0.00000 0.01515 0.01513 0.02131 D83 0.15071 -0.00029 0.00000 -0.01654 -0.01642 0.13429 D84 -3.00579 0.00009 0.00000 0.00933 0.00738 -2.99841 D85 -0.15808 0.00042 0.00000 -0.01599 -0.01609 -0.17417 D86 3.00207 0.00013 0.00000 -0.01256 -0.01233 2.98973 Item Value Threshold Converged? Maximum Force 0.007317 0.000450 NO RMS Force 0.000905 0.000300 NO Maximum Displacement 0.162339 0.001800 NO RMS Displacement 0.040018 0.001200 NO Predicted change in Energy=-8.052934D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.534922 -0.194918 0.027133 2 6 0 6.863972 -0.467923 0.311346 3 6 0 6.049358 2.132598 0.276464 4 6 0 5.101476 1.134519 0.050264 5 1 0 4.905045 -0.958806 -0.421301 6 1 0 4.135196 1.393601 -0.374163 7 6 0 7.823267 0.698702 -1.545001 8 1 0 8.818230 0.402909 -1.244430 9 6 0 7.253395 1.966813 -1.479934 10 1 0 7.756113 2.879708 -1.186897 11 1 0 5.752922 3.171176 0.145089 12 1 0 7.261570 -1.458502 0.104763 13 6 0 7.156090 1.877173 1.284024 14 1 0 8.003559 2.547286 1.101171 15 1 0 6.764079 2.151384 2.271184 16 6 0 7.611441 0.385918 1.308956 17 1 0 8.692960 0.293268 1.167024 18 1 0 7.408429 -0.034187 2.303965 19 6 0 7.078811 -0.077120 -2.549952 20 6 0 6.191737 2.028392 -2.522065 21 8 0 6.033572 0.746401 -3.032559 22 8 0 7.197252 -1.178631 -2.997586 23 8 0 5.530232 2.959630 -2.893272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386248 0.000000 3 C 2.396694 2.725349 0.000000 4 C 1.398503 2.396326 1.394923 0.000000 5 H 1.086905 2.148286 3.369437 2.154754 0.000000 6 H 2.154916 3.373635 2.152545 1.086719 2.475622 7 C 2.916622 2.393174 2.918997 3.184800 3.539216 8 H 3.571328 2.645356 3.601610 4.003217 4.224314 9 C 3.146026 3.047668 2.135913 2.768569 3.898038 10 H 3.982572 3.774557 2.369094 3.409303 4.842407 11 H 3.375207 3.808558 1.088015 2.140407 4.253991 12 H 2.141024 1.087201 3.794066 3.375312 2.465694 13 C 2.915737 2.555565 1.518313 2.509011 4.002263 14 H 3.842839 3.318731 2.161252 3.394467 4.920507 15 H 3.471559 3.272875 2.118982 2.954784 4.514284 16 C 2.508461 1.510954 2.560671 2.905966 3.482334 17 H 3.392769 2.157961 3.341387 3.854039 4.294039 18 H 2.952936 2.110709 3.263862 3.430317 3.814305 19 C 3.006466 2.895843 3.732459 3.484113 3.167615 20 C 3.445710 3.835584 2.804085 2.933352 3.871968 21 O 3.239822 3.653197 3.587676 3.243953 3.316621 22 O 3.588866 3.400766 4.795968 4.362606 3.455399 23 O 4.298832 4.878172 3.316730 3.489880 4.675001 6 7 8 9 10 6 H 0.000000 7 C 3.931363 0.000000 8 H 4.865146 1.080643 0.000000 9 C 3.357748 1.391795 2.224853 0.000000 10 H 3.997511 2.211229 2.695540 1.082577 0.000000 11 H 2.458950 3.640860 4.357773 2.518454 2.423204 12 H 4.258882 2.773220 2.776394 3.774138 4.553352 13 C 3.479832 3.136447 3.365894 2.767123 2.733231 14 H 4.297888 3.232954 3.280836 2.749873 2.325293 15 H 3.805670 4.218463 4.431280 3.787398 3.670546 16 C 3.991566 2.878849 2.824254 3.225731 3.531175 17 H 4.935505 2.876772 2.417193 3.446664 3.620538 18 H 4.463743 3.940019 3.843136 4.283215 4.560458 19 C 3.944864 1.471747 2.227194 2.313672 3.325580 20 C 3.040692 2.320478 3.342606 1.488941 2.225912 21 O 3.330131 2.327683 3.327117 2.321210 3.305240 22 O 4.782773 2.454848 2.863982 3.492884 4.478955 23 O 3.277878 3.491080 4.479558 2.439774 2.805825 11 12 13 14 15 11 H 0.000000 12 H 4.869452 0.000000 13 C 2.222723 3.539563 0.000000 14 H 2.523628 4.194010 1.095761 0.000000 15 H 2.565676 4.239357 1.096973 1.749852 0.000000 16 C 3.544904 2.230331 1.559426 2.206455 2.181920 17 H 4.239166 2.499195 2.210071 2.358009 2.896954 18 H 4.204259 2.624258 2.181112 2.909449 2.278811 19 C 4.424099 2.998187 4.304021 4.590573 5.320585 20 C 2.934659 4.494796 3.929269 4.084089 4.828865 21 O 4.006962 4.026458 4.601258 4.920544 5.535097 22 O 5.557276 3.115611 5.260401 5.597535 6.247926 23 O 3.053848 5.612988 4.611391 4.716243 5.370963 16 17 18 19 20 16 C 0.000000 17 H 1.094720 0.000000 18 H 1.098974 1.746391 0.000000 19 C 3.922916 4.069222 4.865285 0.000000 20 C 4.403408 4.782901 5.387498 2.284919 0.000000 21 O 4.633397 4.991409 5.565791 1.415493 1.388928 22 O 4.600617 4.663433 5.427780 1.194878 3.394433 23 O 5.349220 5.796407 6.285049 3.426049 1.201078 21 22 23 21 O 0.000000 22 O 2.249694 0.000000 23 O 2.274012 4.462627 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 -0.934760 0.623635 1.494063 2 6 0 -1.370409 1.339100 0.389525 3 6 0 -1.225155 -1.376138 0.205374 4 6 0 -0.899262 -0.772451 1.419938 5 1 0 -0.422716 1.132813 2.306413 6 1 0 -0.365744 -1.338849 2.178562 7 6 0 0.372487 0.680830 -1.112566 8 1 0 -0.041504 1.297577 -1.897437 9 6 0 0.381448 -0.708704 -1.033772 10 1 0 0.039292 -1.394915 -1.797981 11 1 0 -1.053761 -2.444658 0.092837 12 1 0 -1.217251 2.414934 0.355892 13 6 0 -2.353973 -0.790645 -0.624230 14 1 0 -2.264289 -1.104808 -1.670150 15 1 0 -3.288142 -1.233084 -0.256909 16 6 0 -2.440823 0.761956 -0.507190 17 1 0 -2.423675 1.241006 -1.491380 18 1 0 -3.409072 1.034361 -0.064434 19 6 0 1.450384 1.186607 -0.247483 20 6 0 1.538149 -1.095622 -0.179792 21 8 0 2.054559 0.068181 0.375186 22 8 0 1.874065 2.277746 -0.007395 23 8 0 1.988669 -2.182901 0.059883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2293655 0.8527575 0.6520487 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 815.1942820368 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= 8.15D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 -0.001357 -0.000619 -0.011072 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. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.681998897 A.U. after 13 cycles NFock= 13 Conv=0.61D-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 -0.000230591 -0.003736156 0.000039740 2 6 0.002355380 0.000272989 -0.001800829 3 6 0.000601942 0.002675948 0.002504074 4 6 -0.002202161 0.001699933 -0.002650635 5 1 -0.000028563 -0.000075199 0.000378128 6 1 -0.000322919 -0.000160210 0.000599620 7 6 -0.002303491 -0.006279291 0.000700119 8 1 -0.000140556 -0.000183470 0.001205030 9 6 -0.000302061 0.004806573 0.000151189 10 1 0.002111798 -0.000363483 -0.002128297 11 1 -0.000723945 -0.000243020 0.000796258 12 1 -0.000126885 -0.000117816 0.000663552 13 6 0.000343171 -0.000470645 -0.000163155 14 1 -0.000028794 -0.000157183 -0.000028695 15 1 0.000013632 0.000225350 0.000012697 16 6 -0.000072177 0.000309267 0.001027679 17 1 -0.000051746 0.000286506 -0.000478633 18 1 0.000179482 -0.000074422 -0.000078090 19 6 -0.006783550 0.009386247 -0.005248004 20 6 0.000316470 -0.002611670 0.001227113 21 8 0.001168256 0.005297945 0.003425958 22 8 0.007472465 -0.012298827 0.000677754 23 8 -0.001245158 0.001810633 -0.000832572 ------------------------------------------------------------------- Cartesian Forces: Max 0.012298827 RMS 0.002846633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011821342 RMS 0.001576733 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 --- -0.04807 -0.00782 0.00176 0.00589 0.00820 Eigenvalues --- 0.01174 0.01283 0.01380 0.01565 0.01704 Eigenvalues --- 0.01947 0.02249 0.02474 0.02532 0.02728 Eigenvalues --- 0.03106 0.03219 0.03923 0.04068 0.04172 Eigenvalues --- 0.04202 0.04442 0.04529 0.05214 0.06452 Eigenvalues --- 0.06872 0.06926 0.07691 0.07889 0.07986 Eigenvalues --- 0.08296 0.08806 0.09098 0.09845 0.10175 Eigenvalues --- 0.11270 0.13748 0.14100 0.15952 0.17854 Eigenvalues --- 0.20103 0.22161 0.23138 0.27212 0.27895 Eigenvalues --- 0.28527 0.28737 0.28793 0.28956 0.29110 Eigenvalues --- 0.29452 0.29496 0.29639 0.29732 0.29863 Eigenvalues --- 0.30610 0.31580 0.32354 0.34439 0.39531 Eigenvalues --- 0.58107 0.63699 0.66087 Eigenvectors required to have negative eigenvalues: R4 R8 R2 D3 D33 1 0.55703 0.55177 0.15936 -0.14219 0.13973 D46 D58 D6 D34 D20 1 -0.13475 0.13461 -0.12879 0.12869 0.12455 RFO step: Lambda0=2.923287843D-05 Lambda=-8.15478948D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08088345 RMS(Int)= 0.00418177 Iteration 2 RMS(Cart)= 0.00487625 RMS(Int)= 0.00084278 Iteration 3 RMS(Cart)= 0.00001612 RMS(Int)= 0.00084267 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61963 0.00118 0.00000 0.00972 0.00985 2.62948 R2 2.64279 0.00358 0.00000 -0.00865 -0.00829 2.63450 R3 2.05395 -0.00008 0.00000 -0.00025 -0.00025 2.05370 R4 4.52244 -0.00129 0.00000 0.06640 0.06643 4.58888 R5 2.05451 -0.00006 0.00000 -0.00163 -0.00163 2.05288 R6 2.85529 0.00071 0.00000 0.00133 0.00134 2.85663 R7 2.63602 0.00264 0.00000 0.02442 0.02460 2.66063 R8 4.03629 0.00211 0.00000 -0.14424 -0.14480 3.89149 R9 2.05605 -0.00013 0.00000 0.00114 0.00114 2.05719 R10 2.86920 0.00023 0.00000 0.00813 0.00852 2.87772 R11 2.05360 0.00002 0.00000 -0.00037 -0.00037 2.05323 R12 2.04212 0.00026 0.00000 0.00004 0.00004 2.04216 R13 2.63011 0.00318 0.00000 0.00565 0.00512 2.63523 R14 2.78120 -0.00030 0.00000 -0.00748 -0.00756 2.77364 R15 2.04577 0.00010 0.00000 0.00343 0.00343 2.04920 R16 2.81369 -0.00090 0.00000 0.00717 0.00750 2.82119 R17 2.07069 -0.00012 0.00000 0.00006 0.00006 2.07075 R18 2.07298 0.00007 0.00000 -0.00009 -0.00009 2.07289 R19 2.94689 0.00018 0.00000 0.00287 0.00338 2.95026 R20 2.06872 -0.00002 0.00000 -0.00144 -0.00144 2.06728 R21 2.07676 -0.00007 0.00000 0.00088 0.00088 2.07764 R22 2.67489 0.00202 0.00000 0.00122 0.00079 2.67568 R23 2.25799 0.01182 0.00000 0.04039 0.04039 2.29838 R24 2.62469 -0.00058 0.00000 0.00538 0.00516 2.62985 R25 2.26971 0.00235 0.00000 0.00105 0.00105 2.27076 A1 2.07256 -0.00036 0.00000 0.00244 0.00216 2.07472 A2 2.09645 0.00010 0.00000 0.00200 0.00150 2.09796 A3 2.08899 0.00029 0.00000 0.00662 0.00614 2.09513 A4 1.70043 0.00047 0.00000 -0.00765 -0.00782 1.69260 A5 2.08415 -0.00014 0.00000 0.00424 0.00417 2.08831 A6 2.09251 0.00003 0.00000 -0.00581 -0.00653 2.08597 A7 1.72154 0.00003 0.00000 -0.00011 0.00042 1.72196 A8 1.60918 -0.00027 0.00000 -0.02511 -0.02562 1.58356 A9 2.04814 0.00002 0.00000 0.01338 0.01362 2.06176 A10 1.76621 -0.00005 0.00000 0.02216 0.02185 1.78806 A11 2.06949 -0.00008 0.00000 -0.01733 -0.01954 2.04995 A12 2.07437 -0.00004 0.00000 -0.00529 -0.00636 2.06801 A13 1.69954 0.00057 0.00000 0.05419 0.05545 1.75499 A14 1.69283 -0.00048 0.00000 0.01934 0.01897 1.71181 A15 2.02563 0.00011 0.00000 -0.02518 -0.02684 1.99879 A16 2.06263 -0.00048 0.00000 -0.00414 -0.00409 2.05854 A17 2.08951 0.00015 0.00000 0.00504 0.00486 2.09436 A18 2.09089 0.00052 0.00000 0.00406 0.00399 2.09488 A19 1.59068 -0.00082 0.00000 -0.03294 -0.03220 1.55848 A20 1.81705 0.00092 0.00000 0.00361 0.00166 1.81871 A21 1.64078 0.00059 0.00000 -0.01538 -0.01420 1.62658 A22 2.23113 -0.00075 0.00000 -0.01015 -0.01098 2.22015 A23 2.10756 -0.00024 0.00000 0.00477 0.00388 2.11145 A24 1.88085 0.00079 0.00000 0.02334 0.02374 1.90458 A25 1.91769 -0.00090 0.00000 -0.00720 -0.00907 1.90861 A26 1.54452 0.00109 0.00000 0.07411 0.07612 1.62064 A27 1.74203 0.00024 0.00000 0.05757 0.05892 1.80095 A28 2.20290 -0.00039 0.00000 -0.02301 -0.02565 2.17725 A29 1.87225 -0.00017 0.00000 -0.02050 -0.02105 1.85120 A30 2.07795 0.00034 0.00000 -0.02402 -0.02983 2.04813 A31 1.92851 -0.00021 0.00000 -0.00193 -0.00185 1.92666 A32 1.86987 -0.00013 0.00000 -0.00336 -0.00336 1.86651 A33 1.96528 0.00051 0.00000 0.00054 0.00043 1.96571 A34 1.84801 0.00006 0.00000 0.00350 0.00348 1.85150 A35 1.94083 -0.00014 0.00000 -0.00002 -0.00024 1.94059 A36 1.90604 -0.00011 0.00000 0.00137 0.00167 1.90771 A37 1.96643 0.00058 0.00000 -0.00067 -0.00127 1.96516 A38 1.93404 -0.00025 0.00000 -0.00093 -0.00074 1.93329 A39 1.86543 -0.00016 0.00000 0.00128 0.00147 1.86690 A40 1.94694 -0.00024 0.00000 0.00022 0.00027 1.94722 A41 1.90296 -0.00014 0.00000 -0.00224 -0.00193 1.90103 A42 1.84163 0.00019 0.00000 0.00256 0.00247 1.84410 A43 1.87511 -0.00210 0.00000 -0.01281 -0.01313 1.86198 A44 2.33453 -0.00824 0.00000 -0.12294 -0.12280 2.21172 A45 2.07350 0.01034 0.00000 0.13584 0.13598 2.20948 A46 1.87578 -0.00053 0.00000 0.00757 0.00772 1.88349 A47 2.26671 0.00032 0.00000 0.00528 0.00516 2.27188 A48 2.14043 0.00022 0.00000 -0.01252 -0.01266 2.12777 A49 1.90455 0.00205 0.00000 0.00268 0.00262 1.90717 D1 -1.10751 -0.00005 0.00000 0.02182 0.02234 -1.08518 D2 -2.92825 -0.00033 0.00000 0.02547 0.02552 -2.90273 D3 0.58314 -0.00007 0.00000 -0.01330 -0.01335 0.56980 D4 1.79417 0.00015 0.00000 0.07448 0.07482 1.86899 D5 -0.02657 -0.00013 0.00000 0.07813 0.07800 0.05143 D6 -2.79836 0.00012 0.00000 0.03936 0.03913 -2.75923 D7 0.06937 -0.00045 0.00000 0.05176 0.05176 0.12114 D8 2.90989 0.00033 0.00000 0.07053 0.07034 2.98023 D9 -2.83336 -0.00062 0.00000 -0.00002 0.00002 -2.83334 D10 0.00716 0.00016 0.00000 0.01874 0.01860 0.02575 D11 -3.11589 0.00003 0.00000 -0.10551 -0.10570 3.06159 D12 0.90514 0.00089 0.00000 -0.08433 -0.08395 0.82119 D13 -1.00513 -0.00025 0.00000 -0.10481 -0.10484 -1.10997 D14 -0.99739 0.00001 0.00000 -0.10309 -0.10326 -1.10065 D15 3.02365 0.00087 0.00000 -0.08191 -0.08151 2.94213 D16 1.11338 -0.00027 0.00000 -0.10239 -0.10241 1.01097 D17 1.06368 -0.00002 0.00000 -0.09431 -0.09414 0.96954 D18 -1.19847 0.00085 0.00000 -0.07313 -0.07239 -1.27086 D19 -3.10874 -0.00030 0.00000 -0.09360 -0.09328 3.08116 D20 -0.59253 -0.00011 0.00000 -0.04674 -0.04685 -0.63938 D21 -2.78775 -0.00004 0.00000 -0.04579 -0.04565 -2.83340 D22 1.49731 -0.00005 0.00000 -0.04907 -0.04902 1.44829 D23 1.15041 0.00028 0.00000 -0.07126 -0.07159 1.07882 D24 -1.04481 0.00035 0.00000 -0.07031 -0.07039 -1.11521 D25 -3.04294 0.00034 0.00000 -0.07358 -0.07376 -3.11670 D26 2.91141 0.00017 0.00000 -0.08294 -0.08325 2.82816 D27 0.71619 0.00024 0.00000 -0.08199 -0.08206 0.63413 D28 -1.28194 0.00024 0.00000 -0.08526 -0.08542 -1.36736 D29 1.14926 0.00008 0.00000 0.00566 0.00493 1.15420 D30 -1.69101 -0.00063 0.00000 -0.01329 -0.01380 -1.70481 D31 2.97980 0.00070 0.00000 0.07781 0.07732 3.05711 D32 0.13953 -0.00001 0.00000 0.05886 0.05859 0.19811 D33 -0.67498 0.00070 0.00000 -0.02933 -0.02912 -0.70410 D34 2.76794 -0.00001 0.00000 -0.04828 -0.04785 2.72009 D35 -1.06461 0.00026 0.00000 -0.08462 -0.08463 -1.14924 D36 2.98034 0.00044 0.00000 -0.09024 -0.08895 2.89138 D37 0.89914 -0.00012 0.00000 -0.08325 -0.08392 0.81522 D38 3.10415 0.00018 0.00000 -0.08912 -0.08946 3.01469 D39 0.86591 0.00036 0.00000 -0.09475 -0.09378 0.77212 D40 -1.21529 -0.00020 0.00000 -0.08776 -0.08875 -1.30404 D41 1.05290 0.00006 0.00000 -0.07842 -0.07899 0.97392 D42 -1.18534 0.00024 0.00000 -0.08404 -0.08331 -1.26865 D43 3.01665 -0.00032 0.00000 -0.07705 -0.07828 2.93838 D44 2.77907 -0.00017 0.00000 -0.03237 -0.03286 2.74621 D45 -1.49877 -0.00029 0.00000 -0.03108 -0.03155 -1.53032 D46 0.59711 -0.00021 0.00000 -0.03127 -0.03144 0.56566 D47 0.91308 0.00020 0.00000 -0.06880 -0.06842 0.84466 D48 2.91842 0.00008 0.00000 -0.06751 -0.06710 2.85132 D49 -1.26888 0.00016 0.00000 -0.06770 -0.06700 -1.33588 D50 -0.86312 -0.00022 0.00000 -0.13481 -0.13441 -0.99754 D51 1.14222 -0.00034 0.00000 -0.13351 -0.13310 1.00912 D52 -3.04509 -0.00026 0.00000 -0.13370 -0.13300 3.10510 D53 0.08388 -0.00039 0.00000 0.09106 0.09099 0.17487 D54 1.88688 0.00011 0.00000 0.17283 0.17181 2.05869 D55 -1.79387 -0.00019 0.00000 0.03776 0.03740 -1.75647 D56 -1.70993 0.00025 0.00000 0.13647 0.13686 -1.57307 D57 0.09307 0.00075 0.00000 0.21824 0.21767 0.31074 D58 2.69551 0.00045 0.00000 0.08317 0.08326 2.77877 D59 1.81156 0.00083 0.00000 0.08269 0.08331 1.89486 D60 -2.66863 0.00133 0.00000 0.16445 0.16412 -2.50451 D61 -0.06619 0.00103 0.00000 0.02939 0.02971 -0.03648 D62 1.81610 0.00043 0.00000 -0.02774 -0.02957 1.78653 D63 -1.33628 0.00090 0.00000 -0.01513 -0.01709 -1.35336 D64 -2.83133 -0.00021 0.00000 -0.07495 -0.07538 -2.90672 D65 0.29947 0.00027 0.00000 -0.06234 -0.06290 0.23657 D66 -0.03751 -0.00089 0.00000 -0.03001 -0.03001 -0.06752 D67 3.09330 -0.00042 0.00000 -0.01740 -0.01753 3.07577 D68 -1.84944 0.00012 0.00000 -0.02809 -0.02627 -1.87571 D69 1.26767 0.00070 0.00000 -0.01295 -0.01170 1.25597 D70 0.14939 -0.00083 0.00000 -0.01859 -0.01897 0.13042 D71 -3.01669 -0.00024 0.00000 -0.00345 -0.00440 -3.02108 D72 2.79732 -0.00135 0.00000 -0.14196 -0.14041 2.65691 D73 -0.36876 -0.00077 0.00000 -0.12682 -0.12583 -0.49459 D74 0.01442 -0.00003 0.00000 0.06162 0.06164 0.07605 D75 2.20265 -0.00010 0.00000 0.06004 0.05987 2.26252 D76 -2.05357 -0.00010 0.00000 0.06193 0.06186 -1.99171 D77 -2.16080 -0.00004 0.00000 0.06378 0.06394 -2.09686 D78 0.02743 -0.00010 0.00000 0.06219 0.06218 0.08961 D79 2.05440 -0.00010 0.00000 0.06408 0.06417 2.11857 D80 2.08929 0.00005 0.00000 0.05867 0.05881 2.14811 D81 -2.00566 -0.00002 0.00000 0.05709 0.05705 -1.94861 D82 0.02131 -0.00002 0.00000 0.05898 0.05904 0.08035 D83 0.13429 0.00053 0.00000 0.01861 0.01788 0.15217 D84 -2.99841 0.00026 0.00000 0.00993 0.00729 -2.99112 D85 -0.17417 -0.00001 0.00000 -0.00263 -0.00188 -0.17606 D86 2.98973 -0.00054 0.00000 -0.01670 -0.01528 2.97446 Item Value Threshold Converged? Maximum Force 0.011821 0.000450 NO RMS Force 0.001577 0.000300 NO Maximum Displacement 0.555543 0.001800 NO RMS Displacement 0.081357 0.001200 NO Predicted change in Energy=-4.622916D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.491222 -0.169157 0.018082 2 6 0 6.816605 -0.489200 0.295745 3 6 0 6.091203 2.142497 0.266752 4 6 0 5.094913 1.166206 0.075533 5 1 0 4.825441 -0.916552 -0.405250 6 1 0 4.110484 1.456522 -0.281048 7 6 0 7.811680 0.764478 -1.530424 8 1 0 8.791917 0.509377 -1.153734 9 6 0 7.183935 2.008399 -1.473541 10 1 0 7.691583 2.949116 -1.291205 11 1 0 5.784617 3.186397 0.229736 12 1 0 7.195692 -1.475339 0.042852 13 6 0 7.216852 1.848819 1.249431 14 1 0 8.095162 2.461887 1.018171 15 1 0 6.870977 2.174183 2.238247 16 6 0 7.585627 0.332795 1.304735 17 1 0 8.662529 0.176538 1.192444 18 1 0 7.330908 -0.060013 2.299515 19 6 0 7.160041 -0.056468 -2.557897 20 6 0 6.133803 1.990134 -2.534514 21 8 0 6.068223 0.699042 -3.049771 22 8 0 7.491233 -1.170358 -2.916824 23 8 0 5.418985 2.870088 -2.932812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391461 0.000000 3 C 2.401158 2.729997 0.000000 4 C 1.394115 2.398560 1.407943 0.000000 5 H 1.086772 2.153778 3.378095 2.154449 0.000000 6 H 2.153775 3.382545 2.166540 1.086523 2.481546 7 C 2.941781 2.428329 2.844086 3.181401 3.606869 8 H 3.567653 2.645752 3.461028 3.950995 4.280938 9 C 3.135597 3.082744 2.059288 2.733667 3.906287 10 H 4.034780 3.886646 2.374675 3.433575 4.893166 11 H 3.375000 3.818295 1.088619 2.140244 4.261153 12 H 2.147544 1.086339 3.789297 3.375219 2.476111 13 C 2.926815 2.556570 1.522823 2.519251 4.012991 14 H 3.834459 3.296289 2.163906 3.401301 4.912337 15 H 3.510570 3.296950 2.120341 2.974518 4.552465 16 C 2.508777 1.511665 2.566269 2.899857 3.479015 17 H 3.399385 2.157478 3.366544 3.867146 4.297757 18 H 2.932796 2.112771 3.243461 3.383694 3.785073 19 C 3.071372 2.906627 3.735841 3.562954 3.289983 20 C 3.404584 3.824092 2.805730 2.927540 3.833327 21 O 3.240126 3.628288 3.617101 3.306524 3.338883 22 O 3.690003 3.352566 4.803150 4.489553 3.671358 23 O 4.236744 4.864333 3.349399 3.472517 4.591242 6 7 8 9 10 6 H 0.000000 7 C 3.967205 0.000000 8 H 4.855355 1.080665 0.000000 9 C 3.342560 1.394504 2.221475 0.000000 10 H 4.009055 2.200975 2.679918 1.084390 0.000000 11 H 2.460912 3.615639 4.257262 2.499385 2.450732 12 H 4.268399 2.805605 2.814045 3.799476 4.647733 13 C 3.485080 3.042567 3.170195 2.727843 2.809066 14 H 4.310033 3.075207 3.002488 2.691582 2.394470 15 H 3.805550 4.132200 4.238764 3.728646 3.705530 16 C 3.981719 2.876731 2.744155 3.269224 3.687176 17 H 4.952842 2.912667 2.373199 3.556604 3.846873 18 H 4.396625 3.947070 3.792582 4.305332 4.698746 19 C 4.095482 1.467749 2.225955 2.332397 3.304630 20 C 3.075170 2.307748 3.341371 1.492907 2.211819 21 O 3.474528 2.313512 3.324069 2.333180 3.284918 22 O 5.027651 2.401745 2.760756 3.504567 4.433152 23 O 3.277528 3.482136 4.484946 2.446840 2.804607 11 12 13 14 15 11 H 0.000000 12 H 4.874202 0.000000 13 C 2.209115 3.536427 0.000000 14 H 2.546598 4.154762 1.095792 0.000000 15 H 2.497774 4.271324 1.096927 1.752138 0.000000 16 C 3.541512 2.239140 1.561212 2.207890 2.184692 17 H 4.274159 2.490356 2.211278 2.361164 2.879921 18 H 4.148997 2.667201 2.181587 2.930171 2.281867 19 C 4.492089 2.962830 4.257827 4.472675 5.297392 20 C 3.032170 4.447463 3.938426 4.085468 4.832861 21 O 4.125838 3.945051 4.596137 4.874859 5.548296 22 O 5.638678 2.989990 5.152513 5.389074 6.176198 23 O 3.199289 5.558237 4.665455 4.789448 5.415941 16 17 18 19 20 16 C 0.000000 17 H 1.093958 0.000000 18 H 1.099439 1.747792 0.000000 19 C 3.905455 4.046829 4.860418 0.000000 20 C 4.426556 4.855285 5.385535 2.289604 0.000000 21 O 4.625837 4.999982 5.548458 1.415909 1.391657 22 O 4.482180 4.480195 5.335613 1.216251 3.460850 23 O 5.393421 5.898603 6.294297 3.425867 1.201634 21 22 23 21 O 0.000000 22 O 2.353143 0.000000 23 O 2.269060 4.540888 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 -0.946858 0.445835 1.559138 2 6 0 -1.372115 1.278156 0.528331 3 6 0 -1.203162 -1.404339 0.050257 4 6 0 -0.929841 -0.932122 1.348182 5 1 0 -0.472697 0.867044 2.441651 6 1 0 -0.463288 -1.587735 2.078272 7 6 0 0.366553 0.690465 -1.061774 8 1 0 -0.118703 1.311144 -1.801449 9 6 0 0.406694 -0.702987 -1.025445 10 1 0 0.193579 -1.349648 -1.869431 11 1 0 -1.108769 -2.474664 -0.124635 12 1 0 -1.184716 2.346533 0.588203 13 6 0 -2.307222 -0.727891 -0.751279 14 1 0 -2.156636 -0.893682 -1.823938 15 1 0 -3.245388 -1.234843 -0.494196 16 6 0 -2.437672 0.793984 -0.428381 17 1 0 -2.444866 1.399233 -1.339625 18 1 0 -3.408593 0.973915 0.055048 19 6 0 1.437962 1.224698 -0.212677 20 6 0 1.573085 -1.060416 -0.164893 21 8 0 2.061538 0.112493 0.402914 22 8 0 1.732836 2.395276 -0.064142 23 8 0 2.066317 -2.131468 0.066396 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2104151 0.8569936 0.6517029 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 813.8805367592 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= 8.54D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999644 -0.023696 0.003732 -0.011716 Ang= -3.06 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. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.679572044 A.U. after 14 cycles NFock= 14 Conv=0.58D-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 0.000663883 -0.003651267 0.001782920 2 6 0.002473709 0.006333266 -0.006220086 3 6 0.000430428 0.001895064 0.000404412 4 6 -0.000385185 0.001554885 -0.000693153 5 1 0.000118969 0.000026425 -0.000560978 6 1 0.000102566 0.000289576 -0.000023952 7 6 -0.000851079 -0.007490149 0.003853103 8 1 0.000571456 -0.000004958 -0.002096796 9 6 -0.004841046 0.006232835 0.002081464 10 1 0.000191319 -0.000021870 0.001356244 11 1 0.000064130 -0.000021290 -0.001720986 12 1 -0.000096852 -0.000594438 0.001465846 13 6 -0.000626765 -0.002170034 0.000525134 14 1 -0.000115253 -0.000066007 -0.000160173 15 1 0.000523158 -0.000234730 0.000048202 16 6 -0.001178248 0.000816512 0.001373461 17 1 0.000245644 0.000418515 -0.000309212 18 1 0.000246604 -0.000238385 -0.000118971 19 6 0.017587273 -0.010756226 0.009612413 20 6 0.000100498 0.001887529 -0.001469641 21 8 0.003121965 -0.012512183 -0.004747144 22 8 -0.018940815 0.019868791 -0.005507218 23 8 0.000593642 -0.001561862 0.001125110 ------------------------------------------------------------------- Cartesian Forces: Max 0.019868791 RMS 0.005064356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021902104 RMS 0.003037386 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 --- -0.04930 -0.00241 0.00201 0.00593 0.00817 Eigenvalues --- 0.01180 0.01286 0.01382 0.01571 0.01694 Eigenvalues --- 0.01951 0.02271 0.02494 0.02545 0.02736 Eigenvalues --- 0.03107 0.03228 0.03919 0.04091 0.04164 Eigenvalues --- 0.04203 0.04443 0.04527 0.05198 0.06443 Eigenvalues --- 0.06880 0.06945 0.07706 0.08009 0.08082 Eigenvalues --- 0.08598 0.08949 0.09159 0.09864 0.10357 Eigenvalues --- 0.11270 0.14086 0.14284 0.16444 0.17877 Eigenvalues --- 0.20564 0.22367 0.23189 0.27235 0.27894 Eigenvalues --- 0.28558 0.28731 0.28792 0.28950 0.29105 Eigenvalues --- 0.29451 0.29506 0.29644 0.29727 0.29859 Eigenvalues --- 0.30592 0.31559 0.32360 0.34421 0.39520 Eigenvalues --- 0.58986 0.63822 0.66037 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D33 D3 1 -0.57781 -0.52799 -0.15849 -0.14297 0.13644 D34 D20 D6 D60 D46 1 -0.13388 -0.13359 0.13322 0.12942 0.12325 RFO step: Lambda0=8.003875120D-04 Lambda=-6.45334340D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07177419 RMS(Int)= 0.00370184 Iteration 2 RMS(Cart)= 0.00401748 RMS(Int)= 0.00077921 Iteration 3 RMS(Cart)= 0.00002003 RMS(Int)= 0.00077892 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00077892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62948 -0.00072 0.00000 -0.02191 -0.02185 2.60763 R2 2.63450 0.00168 0.00000 0.04677 0.04693 2.68142 R3 2.05370 0.00013 0.00000 -0.00062 -0.00062 2.05308 R4 4.58888 -0.00402 0.00000 0.09774 0.09774 4.68662 R5 2.05288 0.00017 0.00000 0.00223 0.00223 2.05511 R6 2.85663 0.00022 0.00000 0.00014 0.00084 2.85747 R7 2.66063 -0.00048 0.00000 -0.00895 -0.00887 2.65176 R8 3.89149 -0.00245 0.00000 0.06281 0.06240 3.95389 R9 2.05719 0.00002 0.00000 -0.00069 -0.00069 2.05650 R10 2.87772 0.00076 0.00000 0.00040 0.00002 2.87774 R11 2.05323 -0.00001 0.00000 -0.00054 -0.00054 2.05269 R12 2.04216 -0.00021 0.00000 -0.00090 -0.00090 2.04126 R13 2.63523 0.00566 0.00000 0.00990 0.00949 2.64472 R14 2.77364 -0.00032 0.00000 -0.02083 -0.02062 2.75302 R15 2.04920 0.00030 0.00000 0.00306 0.00306 2.05226 R16 2.82119 0.00057 0.00000 0.01472 0.01453 2.83571 R17 2.07075 -0.00010 0.00000 0.00052 0.00052 2.07127 R18 2.07289 -0.00019 0.00000 -0.00057 -0.00057 2.07232 R19 2.95026 -0.00065 0.00000 -0.00815 -0.00777 2.94250 R20 2.06728 0.00021 0.00000 0.00060 0.00060 2.06788 R21 2.07764 -0.00008 0.00000 -0.00090 -0.00090 2.07673 R22 2.67568 -0.00678 0.00000 0.03017 0.03031 2.70599 R23 2.29838 -0.02173 0.00000 -0.03220 -0.03220 2.26618 R24 2.62985 0.00224 0.00000 -0.03492 -0.03511 2.59475 R25 2.27076 -0.00187 0.00000 0.00842 0.00842 2.27918 A1 2.07472 0.00014 0.00000 -0.00697 -0.00752 2.06719 A2 2.09796 -0.00019 0.00000 0.00210 0.00233 2.10029 A3 2.09513 -0.00002 0.00000 0.00266 0.00286 2.09799 A4 1.69260 0.00095 0.00000 0.00306 0.00293 1.69554 A5 2.08831 -0.00049 0.00000 -0.00242 -0.00238 2.08593 A6 2.08597 -0.00014 0.00000 -0.00170 -0.00216 2.08381 A7 1.72196 -0.00048 0.00000 0.00379 0.00443 1.72639 A8 1.58356 0.00050 0.00000 -0.00119 -0.00195 1.58160 A9 2.06176 0.00032 0.00000 0.00229 0.00277 2.06452 A10 1.78806 -0.00006 0.00000 -0.03508 -0.03479 1.75327 A11 2.04995 -0.00018 0.00000 -0.00788 -0.00818 2.04177 A12 2.06801 -0.00038 0.00000 0.02851 0.02727 2.09528 A13 1.75499 -0.00026 0.00000 0.01518 0.01586 1.77085 A14 1.71181 -0.00029 0.00000 -0.01734 -0.01792 1.69388 A15 1.99879 0.00094 0.00000 0.00237 0.00314 2.00193 A16 2.05854 -0.00026 0.00000 -0.00020 -0.00084 2.05770 A17 2.09436 0.00036 0.00000 -0.00211 -0.00194 2.09242 A18 2.09488 -0.00010 0.00000 -0.00268 -0.00245 2.09243 A19 1.55848 0.00044 0.00000 -0.00317 -0.00268 1.55581 A20 1.81871 -0.00107 0.00000 -0.02392 -0.02574 1.79297 A21 1.62658 0.00155 0.00000 -0.04275 -0.04094 1.58563 A22 2.22015 0.00066 0.00000 0.00739 0.00653 2.22668 A23 2.11145 0.00106 0.00000 0.00995 0.00915 2.12060 A24 1.90458 -0.00195 0.00000 0.00467 0.00369 1.90827 A25 1.90861 0.00050 0.00000 0.00107 -0.00105 1.90756 A26 1.62064 -0.00090 0.00000 0.02076 0.02229 1.64293 A27 1.80095 0.00109 0.00000 0.00729 0.00765 1.80860 A28 2.17725 0.00040 0.00000 -0.01196 -0.01249 2.16476 A29 1.85120 -0.00159 0.00000 -0.00251 -0.00166 1.84954 A30 2.04813 0.00093 0.00000 -0.00550 -0.00616 2.04197 A31 1.92666 -0.00017 0.00000 -0.00952 -0.00864 1.91801 A32 1.86651 0.00010 0.00000 0.01030 0.01116 1.87767 A33 1.96571 0.00053 0.00000 -0.00204 -0.00494 1.96077 A34 1.85150 0.00006 0.00000 -0.00148 -0.00188 1.84961 A35 1.94059 -0.00038 0.00000 -0.00379 -0.00333 1.93726 A36 1.90771 -0.00015 0.00000 0.00742 0.00855 1.91626 A37 1.96516 -0.00015 0.00000 0.00684 0.00483 1.96998 A38 1.93329 -0.00008 0.00000 0.00534 0.00607 1.93936 A39 1.86690 0.00020 0.00000 -0.00865 -0.00811 1.85878 A40 1.94722 0.00010 0.00000 -0.00554 -0.00516 1.94205 A41 1.90103 -0.00008 0.00000 0.00279 0.00360 1.90463 A42 1.84410 0.00002 0.00000 -0.00152 -0.00182 1.84228 A43 1.86198 0.00323 0.00000 -0.01055 -0.01049 1.85150 A44 2.21172 0.01867 0.00000 0.16918 0.16897 2.38070 A45 2.20948 -0.02190 0.00000 -0.15859 -0.15868 2.05080 A46 1.88349 0.00030 0.00000 -0.00297 -0.00374 1.87975 A47 2.27188 -0.00015 0.00000 -0.01683 -0.01650 2.25538 A48 2.12777 -0.00015 0.00000 0.01966 0.01996 2.14773 A49 1.90717 0.00003 0.00000 0.00983 0.00995 1.91712 D1 -1.08518 -0.00037 0.00000 -0.01087 -0.01009 -1.09527 D2 -2.90273 -0.00026 0.00000 -0.01659 -0.01649 -2.91922 D3 0.56980 0.00073 0.00000 -0.01077 -0.01103 0.55876 D4 1.86899 -0.00078 0.00000 -0.02396 -0.02335 1.84564 D5 0.05143 -0.00068 0.00000 -0.02968 -0.02975 0.02168 D6 -2.75923 0.00032 0.00000 -0.02386 -0.02429 -2.78352 D7 0.12114 -0.00050 0.00000 0.01569 0.01568 0.13681 D8 2.98023 -0.00052 0.00000 -0.00420 -0.00438 2.97585 D9 -2.83334 -0.00007 0.00000 0.02881 0.02898 -2.80436 D10 0.02575 -0.00009 0.00000 0.00893 0.00892 0.03467 D11 3.06159 0.00090 0.00000 -0.06566 -0.06593 2.99566 D12 0.82119 0.00027 0.00000 -0.06800 -0.06751 0.75368 D13 -1.10997 0.00201 0.00000 -0.05670 -0.05708 -1.16705 D14 -1.10065 0.00052 0.00000 -0.06651 -0.06659 -1.16724 D15 2.94213 -0.00011 0.00000 -0.06884 -0.06817 2.87396 D16 1.01097 0.00164 0.00000 -0.05754 -0.05774 0.95323 D17 0.96954 0.00088 0.00000 -0.06402 -0.06370 0.90584 D18 -1.27086 0.00025 0.00000 -0.06636 -0.06528 -1.33614 D19 3.08116 0.00200 0.00000 -0.05506 -0.05485 3.02631 D20 -0.63938 -0.00044 0.00000 -0.07038 -0.07047 -0.70985 D21 -2.83340 -0.00041 0.00000 -0.07246 -0.07213 -2.90554 D22 1.44829 -0.00050 0.00000 -0.06856 -0.06852 1.37977 D23 1.07882 0.00092 0.00000 -0.06770 -0.06842 1.01040 D24 -1.11521 0.00096 0.00000 -0.06978 -0.07008 -1.18529 D25 -3.11670 0.00087 0.00000 -0.06588 -0.06646 3.10002 D26 2.82816 0.00069 0.00000 -0.06378 -0.06413 2.76403 D27 0.63413 0.00072 0.00000 -0.06586 -0.06579 0.56834 D28 -1.36736 0.00063 0.00000 -0.06196 -0.06218 -1.42954 D29 1.15420 -0.00014 0.00000 0.01606 0.01474 1.16894 D30 -1.70481 -0.00020 0.00000 0.03585 0.03471 -1.67009 D31 3.05711 -0.00056 0.00000 0.00908 0.00911 3.06623 D32 0.19811 -0.00061 0.00000 0.02887 0.02908 0.22720 D33 -0.70410 0.00039 0.00000 0.04792 0.04854 -0.65556 D34 2.72009 0.00034 0.00000 0.06772 0.06851 2.78859 D35 -1.14924 0.00027 0.00000 -0.09973 -0.10030 -1.24954 D36 2.89138 0.00009 0.00000 -0.09691 -0.09702 2.79436 D37 0.81522 -0.00081 0.00000 -0.09866 -0.09895 0.71628 D38 3.01469 0.00058 0.00000 -0.08445 -0.08495 2.92974 D39 0.77212 0.00040 0.00000 -0.08164 -0.08167 0.69046 D40 -1.30404 -0.00050 0.00000 -0.08339 -0.08359 -1.38763 D41 0.97392 -0.00025 0.00000 -0.08592 -0.08705 0.88687 D42 -1.26865 -0.00043 0.00000 -0.08310 -0.08377 -1.35242 D43 2.93838 -0.00134 0.00000 -0.08485 -0.08569 2.85268 D44 2.74621 -0.00019 0.00000 -0.13258 -0.13323 2.61298 D45 -1.53032 -0.00015 0.00000 -0.13350 -0.13377 -1.66409 D46 0.56566 0.00005 0.00000 -0.11877 -0.11874 0.44692 D47 0.84466 0.00018 0.00000 -0.08976 -0.08920 0.75546 D48 2.85132 0.00022 0.00000 -0.09068 -0.08974 2.76158 D49 -1.33588 0.00042 0.00000 -0.07595 -0.07472 -1.41060 D50 -0.99754 0.00036 0.00000 -0.09871 -0.09879 -1.09633 D51 1.00912 0.00040 0.00000 -0.09963 -0.09933 0.90979 D52 3.10510 0.00061 0.00000 -0.08490 -0.08431 3.02079 D53 0.17487 -0.00020 0.00000 0.09532 0.09400 0.26887 D54 2.05869 -0.00076 0.00000 0.11724 0.11578 2.17446 D55 -1.75647 -0.00090 0.00000 0.08771 0.08649 -1.66998 D56 -1.57307 -0.00016 0.00000 0.11612 0.11608 -1.45699 D57 0.31074 -0.00072 0.00000 0.13803 0.13785 0.44860 D58 2.77877 -0.00086 0.00000 0.10850 0.10857 2.88734 D59 1.89486 0.00049 0.00000 0.04034 0.04034 1.93520 D60 -2.50451 -0.00007 0.00000 0.06225 0.06211 -2.44239 D61 -0.03648 -0.00021 0.00000 0.03272 0.03283 -0.00365 D62 1.78653 -0.00077 0.00000 -0.07570 -0.07681 1.70972 D63 -1.35336 -0.00106 0.00000 -0.09927 -0.10116 -1.45452 D64 -2.90672 0.00075 0.00000 -0.10444 -0.10443 -3.01115 D65 0.23657 0.00045 0.00000 -0.12801 -0.12879 0.10778 D66 -0.06752 0.00011 0.00000 -0.03471 -0.03463 -0.10216 D67 3.07577 -0.00019 0.00000 -0.05828 -0.05899 3.01678 D68 -1.87571 -0.00049 0.00000 -0.02032 -0.01821 -1.89392 D69 1.25597 -0.00057 0.00000 -0.03712 -0.03564 1.22033 D70 0.13042 -0.00010 0.00000 -0.01701 -0.01676 0.11366 D71 -3.02108 -0.00018 0.00000 -0.03381 -0.03420 -3.05528 D72 2.65691 -0.00036 0.00000 -0.04700 -0.04666 2.61025 D73 -0.49459 -0.00045 0.00000 -0.06380 -0.06409 -0.55869 D74 0.07605 0.00008 0.00000 0.12314 0.12301 0.19906 D75 2.26252 -0.00005 0.00000 0.13122 0.13078 2.39330 D76 -1.99171 -0.00002 0.00000 0.12787 0.12777 -1.86394 D77 -2.09686 0.00020 0.00000 0.14019 0.14058 -1.95628 D78 0.08961 0.00007 0.00000 0.14827 0.14835 0.23796 D79 2.11857 0.00010 0.00000 0.14492 0.14534 2.26391 D80 2.14811 0.00045 0.00000 0.13970 0.13963 2.28774 D81 -1.94861 0.00031 0.00000 0.14778 0.14740 -1.80121 D82 0.08035 0.00034 0.00000 0.14443 0.14439 0.22474 D83 0.15217 -0.00007 0.00000 0.02528 0.02557 0.17774 D84 -2.99112 0.00027 0.00000 0.04922 0.04488 -2.94624 D85 -0.17606 0.00003 0.00000 -0.00530 -0.00542 -0.18148 D86 2.97446 0.00011 0.00000 0.01006 0.01093 2.98538 Item Value Threshold Converged? Maximum Force 0.021902 0.000450 NO RMS Force 0.003037 0.000300 NO Maximum Displacement 0.274980 0.001800 NO RMS Displacement 0.071759 0.001200 NO Predicted change in Energy=-3.918593D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.483387 -0.158131 -0.007605 2 6 0 6.789116 -0.491648 0.288965 3 6 0 6.099543 2.157971 0.311467 4 6 0 5.095790 1.203643 0.085975 5 1 0 4.825874 -0.882334 -0.480434 6 1 0 4.125041 1.516986 -0.287354 7 6 0 7.861363 0.817204 -1.524276 8 1 0 8.825518 0.601866 -1.087424 9 6 0 7.158956 2.027156 -1.488056 10 1 0 7.628818 2.999490 -1.373132 11 1 0 5.796708 3.203236 0.308644 12 1 0 7.162489 -1.479041 0.027533 13 6 0 7.264235 1.835348 1.237986 14 1 0 8.160091 2.377122 0.913508 15 1 0 7.016491 2.229156 2.231023 16 6 0 7.540386 0.305765 1.331173 17 1 0 8.613081 0.092956 1.292742 18 1 0 7.201795 -0.062322 2.309733 19 6 0 7.270536 -0.053571 -2.531770 20 6 0 6.080857 1.909912 -2.525236 21 8 0 6.100249 0.623138 -3.003969 22 8 0 7.535042 -1.113350 -3.026761 23 8 0 5.288264 2.738835 -2.898511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379898 0.000000 3 C 2.417806 2.737974 0.000000 4 C 1.418949 2.404698 1.403250 0.000000 5 H 1.086444 2.144511 3.390103 2.178296 0.000000 6 H 2.174714 3.385861 2.160581 1.086238 2.507027 7 C 2.984350 2.480050 2.876043 3.223452 3.632111 8 H 3.593529 2.690195 3.436466 3.955992 4.309111 9 C 3.126459 3.104667 2.092308 2.722573 3.863121 10 H 4.054394 3.956729 2.425842 3.430786 4.870519 11 H 3.390719 3.825890 1.088254 2.130550 4.272827 12 H 2.136685 1.087519 3.799780 3.386953 2.464520 13 C 2.949046 2.557594 1.522836 2.535416 4.035389 14 H 3.800093 3.240288 2.157855 3.384052 4.866635 15 H 3.614000 3.350532 2.128510 3.056468 4.672490 16 C 2.497753 1.512108 2.558612 2.886651 3.473049 17 H 3.398372 2.162447 3.397802 3.880882 4.293981 18 H 2.886548 2.106687 3.183980 3.314064 3.755323 19 C 3.094551 2.894861 3.787630 3.628043 3.297150 20 C 3.312437 3.766808 2.847590 2.878819 3.681418 21 O 3.157388 3.544107 3.653469 3.300558 3.202921 22 O 3.773201 3.454990 4.889373 4.583398 3.725150 23 O 4.097294 4.780019 3.361478 3.361699 4.378786 6 7 8 9 10 6 H 0.000000 7 C 3.997471 0.000000 8 H 4.855105 1.080188 0.000000 9 C 3.302514 1.399525 2.229212 0.000000 10 H 3.956411 2.199839 2.694869 1.086007 0.000000 11 H 2.448086 3.649047 4.229636 2.543032 2.495297 12 H 4.278016 2.858195 2.887727 3.819743 4.715566 13 C 3.504648 3.003876 3.060492 2.734808 2.882027 14 H 4.296922 2.909532 2.756457 2.625311 2.428645 15 H 3.899986 4.099962 4.114941 3.727284 3.736079 16 C 3.968787 2.918593 2.754786 3.325165 3.818015 17 H 4.966595 3.004198 2.443216 3.686251 4.064922 18 H 4.324984 3.988512 3.823389 4.334854 4.808382 19 C 4.171114 1.456835 2.221194 2.330497 3.285116 20 C 2.997953 2.316491 3.363250 1.500595 2.216011 21 O 3.475688 2.308392 3.331769 2.321663 3.262392 22 O 5.104031 2.467992 2.892806 3.517362 4.433817 23 O 3.108720 3.493139 4.512077 2.448542 2.805871 11 12 13 14 15 11 H 0.000000 12 H 4.885499 0.000000 13 C 2.210979 3.529975 0.000000 14 H 2.575637 4.080460 1.096067 0.000000 15 H 2.476337 4.315948 1.096624 1.750874 0.000000 16 C 3.532891 2.242278 1.557103 2.202044 2.187151 17 H 4.309785 2.485184 2.204158 2.359329 2.827158 18 H 4.079522 2.686461 2.180297 2.969624 2.300305 19 C 4.565842 2.931496 4.216529 4.309236 5.287681 20 C 3.127987 4.378534 3.945602 4.045548 4.857913 21 O 4.209804 3.838947 4.562729 4.760886 5.551930 22 O 5.725351 3.098587 5.191938 5.300925 6.251842 23 O 3.280248 5.464881 4.672403 4.786410 5.436787 16 17 18 19 20 16 C 0.000000 17 H 1.094275 0.000000 18 H 1.098960 1.746457 0.000000 19 C 3.888993 4.055956 4.841999 0.000000 20 C 4.424409 4.928533 5.340705 2.295788 0.000000 21 O 4.579102 5.005710 5.469798 1.431949 1.373080 22 O 4.583176 4.612531 5.449210 1.199213 3.392093 23 O 5.374207 5.968390 6.215616 3.444043 1.206089 21 22 23 21 O 0.000000 22 O 2.252674 0.000000 23 O 2.268615 4.461366 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 -0.886207 0.382798 1.583569 2 6 0 -1.294716 1.291958 0.629281 3 6 0 -1.314002 -1.365068 -0.031281 4 6 0 -0.974685 -1.000612 1.280644 5 1 0 -0.338028 0.716415 2.460245 6 1 0 -0.520331 -1.730266 1.944782 7 6 0 0.380925 0.698130 -1.099952 8 1 0 -0.138300 1.337018 -1.799262 9 6 0 0.382184 -0.700841 -1.060605 10 1 0 0.201969 -1.333332 -1.924832 11 1 0 -1.307110 -2.427677 -0.266037 12 1 0 -1.046419 2.343805 0.750379 13 6 0 -2.336772 -0.548051 -0.809390 14 1 0 -2.109175 -0.588354 -1.880809 15 1 0 -3.311361 -1.036250 -0.689299 16 6 0 -2.420038 0.925027 -0.311720 17 1 0 -2.476259 1.625011 -1.150946 18 1 0 -3.354332 1.063006 0.250214 19 6 0 1.458512 1.205259 -0.260908 20 6 0 1.517177 -1.087487 -0.158340 21 8 0 2.021435 0.063574 0.394952 22 8 0 1.951047 2.274359 -0.031680 23 8 0 1.943153 -2.184938 0.103950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2188992 0.8503911 0.6542651 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 814.0389361643 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= 8.58D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999554 -0.017625 -0.002260 0.023998 Ang= -3.42 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. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.678564162 A.U. after 14 cycles NFock= 14 Conv=0.68D-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 -0.005311333 0.011064133 0.000342876 2 6 0.003634363 0.001353163 -0.001275539 3 6 -0.001761401 0.001108314 0.001387649 4 6 0.005602559 -0.012060462 -0.001074688 5 1 -0.000576834 0.000879449 -0.000457459 6 1 -0.000022429 -0.000026152 0.000681751 7 6 0.002233109 -0.005559933 0.005752435 8 1 0.002042886 0.001254880 -0.002636988 9 6 0.000340533 0.000333212 -0.005658217 10 1 -0.001180097 -0.000652802 0.005253491 11 1 0.001058297 0.000595853 -0.002875307 12 1 0.000062452 -0.000039609 0.001855524 13 6 -0.000887725 -0.002210746 -0.000517066 14 1 -0.000280084 0.000238473 0.000659328 15 1 0.000105844 -0.000875759 0.000372743 16 6 0.000550618 0.000880632 0.000979898 17 1 0.000151949 0.000423300 -0.000677717 18 1 -0.000038274 -0.000139732 0.000243831 19 6 -0.016471159 0.004303563 -0.009197465 20 6 -0.001621327 0.003573063 0.000331604 21 8 -0.000464577 0.002000786 -0.001305830 22 8 0.009836277 -0.003840205 0.006613710 23 8 0.002996351 -0.002603420 0.001201436 ------------------------------------------------------------------- Cartesian Forces: Max 0.016471159 RMS 0.003971789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014598414 RMS 0.001969608 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 --- -0.04888 -0.00313 0.00241 0.00622 0.00796 Eigenvalues --- 0.01173 0.01288 0.01388 0.01570 0.01722 Eigenvalues --- 0.01947 0.02288 0.02480 0.02571 0.02732 Eigenvalues --- 0.03103 0.03238 0.03923 0.04084 0.04140 Eigenvalues --- 0.04194 0.04437 0.04517 0.05177 0.06414 Eigenvalues --- 0.06875 0.06939 0.07652 0.07994 0.08025 Eigenvalues --- 0.08724 0.09044 0.09279 0.09860 0.10552 Eigenvalues --- 0.11268 0.14060 0.14763 0.16561 0.17806 Eigenvalues --- 0.20666 0.22835 0.23324 0.27293 0.27892 Eigenvalues --- 0.28549 0.28732 0.28774 0.28939 0.29105 Eigenvalues --- 0.29449 0.29504 0.29643 0.29737 0.29853 Eigenvalues --- 0.30575 0.31548 0.32374 0.34333 0.39477 Eigenvalues --- 0.59066 0.63778 0.65958 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D33 D20 1 -0.57672 -0.52686 -0.15150 -0.14432 -0.13612 D3 D60 D34 D6 D46 1 0.13552 0.13538 -0.13490 0.13247 0.12309 RFO step: Lambda0=5.729656293D-05 Lambda=-5.14134362D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08333076 RMS(Int)= 0.00323927 Iteration 2 RMS(Cart)= 0.00431196 RMS(Int)= 0.00094350 Iteration 3 RMS(Cart)= 0.00000808 RMS(Int)= 0.00094348 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00094348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60763 0.00286 0.00000 0.01110 0.01082 2.61845 R2 2.68142 -0.01111 0.00000 -0.02070 -0.02103 2.66040 R3 2.05308 -0.00004 0.00000 0.00041 0.00041 2.05349 R4 4.68662 -0.00078 0.00000 -0.13924 -0.13927 4.54735 R5 2.05511 -0.00039 0.00000 -0.00048 -0.00048 2.05463 R6 2.85747 -0.00048 0.00000 -0.00059 0.00020 2.85767 R7 2.65176 -0.00059 0.00000 -0.00776 -0.00781 2.64395 R8 3.95389 -0.00131 0.00000 0.09678 0.09622 4.05011 R9 2.05650 0.00028 0.00000 -0.00028 -0.00028 2.05622 R10 2.87774 0.00017 0.00000 -0.00583 -0.00566 2.87208 R11 2.05269 -0.00023 0.00000 0.00046 0.00046 2.05315 R12 2.04126 0.00050 0.00000 0.00109 0.00109 2.04234 R13 2.64472 -0.00068 0.00000 -0.00585 -0.00656 2.63815 R14 2.75302 0.00153 0.00000 0.01874 0.01898 2.77200 R15 2.05226 -0.00054 0.00000 -0.00368 -0.00368 2.04858 R16 2.83571 0.00029 0.00000 -0.01570 -0.01586 2.81985 R17 2.07127 -0.00030 0.00000 -0.00069 -0.00069 2.07058 R18 2.07232 0.00000 0.00000 0.00105 0.00105 2.07337 R19 2.94250 -0.00244 0.00000 -0.00040 0.00082 2.94332 R20 2.06788 0.00010 0.00000 0.00062 0.00062 2.06850 R21 2.07673 0.00027 0.00000 -0.00042 -0.00042 2.07631 R22 2.70599 0.00056 0.00000 -0.02716 -0.02715 2.67885 R23 2.26618 0.00283 0.00000 0.00564 0.00564 2.27182 R24 2.59475 0.00172 0.00000 0.02590 0.02566 2.62040 R25 2.27918 -0.00413 0.00000 -0.00559 -0.00559 2.27359 A1 2.06719 0.00040 0.00000 0.00435 0.00381 2.07101 A2 2.10029 0.00085 0.00000 -0.00251 -0.00235 2.09794 A3 2.09799 -0.00126 0.00000 -0.00525 -0.00510 2.09289 A4 1.69554 -0.00088 0.00000 0.00822 0.00842 1.70395 A5 2.08593 0.00080 0.00000 -0.00179 -0.00204 2.08389 A6 2.08381 -0.00037 0.00000 0.00711 0.00632 2.09013 A7 1.72639 0.00000 0.00000 -0.00546 -0.00455 1.72184 A8 1.58160 0.00139 0.00000 0.01990 0.01837 1.59998 A9 2.06452 -0.00061 0.00000 -0.01275 -0.01187 2.05265 A10 1.75327 -0.00052 0.00000 -0.00132 -0.00136 1.75191 A11 2.04177 0.00096 0.00000 0.01710 0.01656 2.05833 A12 2.09528 -0.00092 0.00000 -0.01063 -0.01126 2.08402 A13 1.77085 -0.00122 0.00000 -0.02831 -0.02713 1.74372 A14 1.69388 0.00109 0.00000 -0.00380 -0.00520 1.68868 A15 2.00193 0.00029 0.00000 0.01160 0.01249 2.01441 A16 2.05770 0.00173 0.00000 0.00457 0.00413 2.06183 A17 2.09242 -0.00083 0.00000 -0.00065 -0.00067 2.09176 A18 2.09243 -0.00081 0.00000 0.00177 0.00193 2.09436 A19 1.55581 0.00033 0.00000 0.00177 0.00259 1.55839 A20 1.79297 -0.00070 0.00000 0.03330 0.03052 1.82349 A21 1.58563 0.00099 0.00000 0.04564 0.04789 1.63352 A22 2.22668 0.00031 0.00000 -0.00189 -0.00354 2.22314 A23 2.12060 0.00032 0.00000 -0.00573 -0.00695 2.11365 A24 1.90827 -0.00077 0.00000 -0.01190 -0.01246 1.89582 A25 1.90756 -0.00014 0.00000 -0.00168 -0.00485 1.90271 A26 1.64293 -0.00139 0.00000 -0.04229 -0.03977 1.60316 A27 1.80860 0.00054 0.00000 -0.04063 -0.03976 1.76884 A28 2.16476 0.00046 0.00000 0.02419 0.02229 2.18705 A29 1.84954 0.00003 0.00000 0.00901 0.00987 1.85940 A30 2.04197 0.00030 0.00000 0.02568 0.02305 2.06502 A31 1.91801 -0.00017 0.00000 0.00537 0.00622 1.92423 A32 1.87767 0.00047 0.00000 -0.00884 -0.00810 1.86957 A33 1.96077 0.00030 0.00000 0.01074 0.00813 1.96890 A34 1.84961 0.00000 0.00000 -0.00139 -0.00178 1.84784 A35 1.93726 0.00001 0.00000 0.00060 0.00095 1.93821 A36 1.91626 -0.00061 0.00000 -0.00758 -0.00647 1.90979 A37 1.96998 -0.00123 0.00000 0.00004 -0.00200 1.96799 A38 1.93936 0.00046 0.00000 -0.00687 -0.00623 1.93313 A39 1.85878 0.00028 0.00000 0.00560 0.00624 1.86502 A40 1.94205 0.00044 0.00000 0.00079 0.00119 1.94325 A41 1.90463 0.00010 0.00000 -0.00096 -0.00017 1.90446 A42 1.84228 0.00001 0.00000 0.00186 0.00156 1.84383 A43 1.85150 0.00184 0.00000 0.01143 0.01158 1.86308 A44 2.38070 -0.01460 0.00000 -0.06449 -0.06464 2.31606 A45 2.05080 0.01275 0.00000 0.05338 0.05324 2.10404 A46 1.87975 0.00163 0.00000 -0.00049 -0.00100 1.87874 A47 2.25538 -0.00105 0.00000 0.01209 0.01235 2.26773 A48 2.14773 -0.00058 0.00000 -0.01139 -0.01117 2.13656 A49 1.91712 -0.00257 0.00000 -0.00675 -0.00663 1.91049 D1 -1.09527 -0.00052 0.00000 -0.00905 -0.00781 -1.10308 D2 -2.91922 -0.00021 0.00000 -0.00718 -0.00705 -2.92627 D3 0.55876 0.00051 0.00000 0.02000 0.01967 0.57843 D4 1.84564 -0.00068 0.00000 -0.02875 -0.02783 1.81781 D5 0.02168 -0.00036 0.00000 -0.02687 -0.02707 -0.00539 D6 -2.78352 0.00036 0.00000 0.00031 -0.00035 -2.78387 D7 0.13681 0.00001 0.00000 -0.05426 -0.05435 0.08246 D8 2.97585 0.00020 0.00000 -0.03331 -0.03373 2.94211 D9 -2.80436 -0.00008 0.00000 -0.03492 -0.03471 -2.83907 D10 0.03467 0.00011 0.00000 -0.01397 -0.01409 0.02057 D11 2.99566 -0.00028 0.00000 0.09402 0.09401 3.08967 D12 0.75368 -0.00058 0.00000 0.09015 0.09159 0.84527 D13 -1.16705 0.00003 0.00000 0.08792 0.08751 -1.07954 D14 -1.16724 0.00033 0.00000 0.09297 0.09295 -1.07429 D15 2.87396 0.00003 0.00000 0.08911 0.09053 2.96449 D16 0.95323 0.00064 0.00000 0.08687 0.08645 1.03968 D17 0.90584 -0.00004 0.00000 0.08315 0.08382 0.98966 D18 -1.33614 -0.00034 0.00000 0.07928 0.08140 -1.25474 D19 3.02631 0.00027 0.00000 0.07705 0.07732 3.10363 D20 -0.70985 0.00041 0.00000 0.07702 0.07687 -0.63298 D21 -2.90554 0.00041 0.00000 0.08142 0.08176 -2.82378 D22 1.37977 0.00001 0.00000 0.07953 0.07958 1.45935 D23 1.01040 0.00015 0.00000 0.09854 0.09792 1.10832 D24 -1.18529 0.00015 0.00000 0.10294 0.10281 -1.08248 D25 3.10002 -0.00025 0.00000 0.10105 0.10063 -3.08253 D26 2.76403 0.00085 0.00000 0.10183 0.10131 2.86534 D27 0.56834 0.00084 0.00000 0.10623 0.10620 0.67454 D28 -1.42954 0.00045 0.00000 0.10434 0.10402 -1.32551 D29 1.16894 0.00051 0.00000 -0.00822 -0.00966 1.15928 D30 -1.67009 0.00033 0.00000 -0.02873 -0.02984 -1.69994 D31 3.06623 -0.00088 0.00000 -0.03616 -0.03661 3.02962 D32 0.22720 -0.00107 0.00000 -0.05667 -0.05679 0.17040 D33 -0.65556 -0.00016 0.00000 0.00084 0.00121 -0.65435 D34 2.78859 -0.00035 0.00000 -0.01968 -0.01898 2.76962 D35 -1.24954 0.00071 0.00000 0.11639 0.11519 -1.13434 D36 2.79436 0.00095 0.00000 0.11116 0.11133 2.90569 D37 0.71628 0.00095 0.00000 0.10642 0.10589 0.82216 D38 2.92974 0.00026 0.00000 0.10794 0.10679 3.03654 D39 0.69046 0.00050 0.00000 0.10272 0.10293 0.79339 D40 -1.38763 0.00050 0.00000 0.09797 0.09749 -1.29014 D41 0.88687 -0.00006 0.00000 0.10374 0.10151 0.98838 D42 -1.35242 0.00017 0.00000 0.09852 0.09764 -1.25477 D43 2.85268 0.00018 0.00000 0.09377 0.09220 2.94488 D44 2.61298 -0.00012 0.00000 0.10138 0.10094 2.71392 D45 -1.66409 0.00005 0.00000 0.09768 0.09760 -1.56649 D46 0.44692 -0.00022 0.00000 0.08894 0.08909 0.53601 D47 0.75546 0.00008 0.00000 0.10858 0.10912 0.86458 D48 2.76158 0.00024 0.00000 0.10488 0.10578 2.86736 D49 -1.41060 -0.00002 0.00000 0.09614 0.09727 -1.31333 D50 -1.09633 0.00082 0.00000 0.13953 0.13938 -0.95695 D51 0.90979 0.00098 0.00000 0.13583 0.13604 1.04583 D52 3.02079 0.00072 0.00000 0.12709 0.12753 -3.13486 D53 0.26887 -0.00045 0.00000 -0.11213 -0.11327 0.15560 D54 2.17446 -0.00216 0.00000 -0.15599 -0.15795 2.01651 D55 -1.66998 -0.00102 0.00000 -0.06913 -0.07033 -1.74031 D56 -1.45699 -0.00041 0.00000 -0.14090 -0.14034 -1.59733 D57 0.44860 -0.00213 0.00000 -0.18477 -0.18502 0.26358 D58 2.88734 -0.00099 0.00000 -0.09790 -0.09740 2.78994 D59 1.93520 0.00018 0.00000 -0.05296 -0.05285 1.88235 D60 -2.44239 -0.00154 0.00000 -0.09683 -0.09753 -2.53992 D61 -0.00365 -0.00040 0.00000 -0.00996 -0.00991 -0.01356 D62 1.70972 0.00022 0.00000 0.06146 0.05938 1.76910 D63 -1.45452 -0.00002 0.00000 0.08179 0.07975 -1.37478 D64 -3.01115 0.00121 0.00000 0.09145 0.09124 -2.91991 D65 0.10778 0.00098 0.00000 0.11178 0.11161 0.21940 D66 -0.10216 0.00068 0.00000 0.01056 0.01092 -0.09123 D67 3.01678 0.00045 0.00000 0.03088 0.03130 3.04807 D68 -1.89392 -0.00017 0.00000 0.01887 0.02127 -1.87265 D69 1.22033 -0.00004 0.00000 0.02780 0.02970 1.25002 D70 0.11366 -0.00008 0.00000 0.00318 0.00286 0.11652 D71 -3.05528 0.00005 0.00000 0.01211 0.01128 -3.04400 D72 2.61025 0.00105 0.00000 0.08277 0.08335 2.69360 D73 -0.55869 0.00118 0.00000 0.09170 0.09177 -0.46692 D74 0.19906 -0.00038 0.00000 -0.11830 -0.11823 0.08083 D75 2.39330 -0.00037 0.00000 -0.12683 -0.12716 2.26614 D76 -1.86394 -0.00004 0.00000 -0.12469 -0.12468 -1.98861 D77 -1.95628 -0.00038 0.00000 -0.13362 -0.13316 -2.08944 D78 0.23796 -0.00037 0.00000 -0.14215 -0.14208 0.09587 D79 2.26391 -0.00004 0.00000 -0.14001 -0.13960 2.12430 D80 2.28774 -0.00001 0.00000 -0.12763 -0.12760 2.16014 D81 -1.80121 0.00000 0.00000 -0.13616 -0.13653 -1.93774 D82 0.22474 0.00033 0.00000 -0.13402 -0.13404 0.09069 D83 0.17774 -0.00106 0.00000 -0.00955 -0.01012 0.16762 D84 -2.94624 -0.00049 0.00000 -0.02367 -0.02578 -2.97202 D85 -0.18148 0.00082 0.00000 0.00406 0.00470 -0.17678 D86 2.98538 0.00071 0.00000 -0.00464 -0.00338 2.98200 Item Value Threshold Converged? Maximum Force 0.014598 0.000450 NO RMS Force 0.001970 0.000300 NO Maximum Displacement 0.298800 0.001800 NO RMS Displacement 0.083196 0.001200 NO Predicted change in Energy=-3.984055D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.508351 -0.174078 0.013083 2 6 0 6.832045 -0.472382 0.293808 3 6 0 6.061776 2.150887 0.305209 4 6 0 5.092829 1.169912 0.067805 5 1 0 4.863160 -0.922810 -0.438532 6 1 0 4.119594 1.451433 -0.324617 7 6 0 7.826562 0.737356 -1.533212 8 1 0 8.804957 0.469311 -1.160462 9 6 0 7.218850 1.993519 -1.491964 10 1 0 7.727204 2.929113 -1.288430 11 1 0 5.757685 3.193684 0.241388 12 1 0 7.216518 -1.462811 0.062775 13 6 0 7.196086 1.860294 1.274131 14 1 0 8.063912 2.487305 1.041108 15 1 0 6.858373 2.173408 2.269978 16 6 0 7.588188 0.353354 1.310274 17 1 0 8.668221 0.219852 1.192515 18 1 0 7.344908 -0.058146 2.299567 19 6 0 7.156924 -0.073604 -2.555788 20 6 0 6.147631 1.981389 -2.530717 21 8 0 6.061815 0.690942 -3.030920 22 8 0 7.377314 -1.168100 -3.001641 23 8 0 5.430725 2.869562 -2.911136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385625 0.000000 3 C 2.407713 2.734042 0.000000 4 C 1.407822 2.402724 1.399118 0.000000 5 H 1.086659 2.148422 3.381929 2.165320 0.000000 6 H 2.164480 3.382441 2.158238 1.086479 2.490561 7 C 2.931867 2.406353 2.914160 3.197446 3.568785 8 H 3.557916 2.625656 3.535665 3.972326 4.242281 9 C 3.144750 3.069083 2.143226 2.762458 3.894094 10 H 4.030762 3.856807 2.432894 3.445881 4.874668 11 H 3.384688 3.820607 1.088104 2.137245 4.267082 12 H 2.140359 1.087265 3.801449 3.382501 2.466010 13 C 2.928714 2.556353 1.519840 2.521020 4.015150 14 H 3.830233 3.291762 2.159461 3.392665 4.905408 15 H 3.525170 3.302445 2.120233 2.995616 4.572031 16 C 2.507312 1.512216 2.563438 2.904706 3.480330 17 H 3.395735 2.158334 3.362999 3.866655 4.294704 18 H 2.935028 2.111324 3.240944 3.400110 3.795248 19 C 3.054012 2.895647 3.785897 3.562312 3.235008 20 C 3.394943 3.803598 2.842283 2.919489 3.802824 21 O 3.212560 3.605606 3.641592 3.281836 3.280464 22 O 3.683702 3.411939 4.866371 4.484046 3.598703 23 O 4.221472 4.837764 3.355532 3.446313 4.562673 6 7 8 9 10 6 H 0.000000 7 C 3.963865 0.000000 8 H 4.859612 1.080762 0.000000 9 C 3.355882 1.396051 2.224598 0.000000 10 H 4.015884 2.207620 2.688597 1.084060 0.000000 11 H 2.457467 3.669197 4.321257 2.565134 2.507857 12 H 4.270109 2.785689 2.784338 3.789912 4.623370 13 C 3.491128 3.088635 3.232730 2.769395 2.826868 14 H 4.300684 3.121822 3.077069 2.715585 2.394851 15 H 3.841104 4.178981 4.296633 3.783452 3.740084 16 C 3.988709 2.879182 2.756539 3.267887 3.661574 17 H 4.950605 2.899273 2.370110 3.528880 3.792189 18 H 4.423553 3.943984 3.792328 4.312879 4.684399 19 C 4.065617 1.466880 2.226591 2.325630 3.308735 20 C 3.043134 2.315479 3.350427 1.492202 2.221825 21 O 3.416818 2.315085 3.327546 2.324612 3.289255 22 O 4.963985 2.447217 2.847669 3.507145 4.454735 23 O 3.228038 3.490704 4.495721 2.445178 2.812568 11 12 13 14 15 11 H 0.000000 12 H 4.882933 0.000000 13 C 2.216638 3.537065 0.000000 14 H 2.541103 4.156756 1.095702 0.000000 15 H 2.523420 4.268735 1.097179 1.749851 0.000000 16 C 3.544112 2.234468 1.557536 2.202841 2.183176 17 H 4.268435 2.493012 2.205651 2.351480 2.872779 18 H 4.162904 2.644392 2.180385 2.929165 2.284168 19 C 4.522968 2.964847 4.290662 4.507609 5.331624 20 C 3.050620 4.441985 3.948518 4.084851 4.856819 21 O 4.130885 3.942453 4.602980 4.880237 5.561630 22 O 5.671472 3.082751 5.242732 5.493379 6.262982 23 O 3.185964 5.550014 4.653126 4.764454 5.419109 16 17 18 19 20 16 C 0.000000 17 H 1.094605 0.000000 18 H 1.098735 1.747572 0.000000 19 C 3.913403 4.052149 4.859018 0.000000 20 C 4.413492 4.828958 5.378180 2.289607 0.000000 21 O 4.614081 4.985246 5.533675 1.417584 1.386658 22 O 4.577324 4.602585 5.416259 1.202196 3.413674 23 O 5.367146 5.860230 6.275906 3.430491 1.203131 21 22 23 21 O 0.000000 22 O 2.277593 0.000000 23 O 2.271345 4.483315 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 -0.916172 0.512609 1.540833 2 6 0 -1.324625 1.324195 0.494673 3 6 0 -1.287264 -1.381090 0.100945 4 6 0 -0.943575 -0.883625 1.362666 5 1 0 -0.394242 0.940066 2.392711 6 1 0 -0.458857 -1.530967 2.088222 7 6 0 0.380613 0.695063 -1.082315 8 1 0 -0.085194 1.332920 -1.820020 9 6 0 0.386784 -0.700633 -1.051425 10 1 0 0.123343 -1.346885 -1.880970 11 1 0 -1.204617 -2.453440 -0.063993 12 1 0 -1.122517 2.391671 0.537000 13 6 0 -2.361569 -0.677015 -0.711497 14 1 0 -2.223281 -0.879610 -1.779389 15 1 0 -3.321974 -1.133570 -0.441347 16 6 0 -2.420468 0.854775 -0.435686 17 1 0 -2.409870 1.428088 -1.368081 18 1 0 -3.375972 1.096492 0.049909 19 6 0 1.473726 1.187139 -0.236915 20 6 0 1.527524 -1.101045 -0.176755 21 8 0 2.047706 0.052651 0.390005 22 8 0 1.907096 2.287993 -0.023402 23 8 0 1.968116 -2.194020 0.065749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199871 0.8496448 0.6496499 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 813.4903898790 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= 8.35D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999764 0.021168 -0.000419 -0.004925 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. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.682164810 A.U. after 13 cycles NFock= 13 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 -0.001520590 0.003245768 0.000218704 2 6 0.001588881 0.001459775 -0.001763720 3 6 -0.001394647 0.000278248 0.001642949 4 6 0.002284534 -0.003957150 -0.000319492 5 1 -0.000168711 0.000309872 -0.000246499 6 1 -0.000022623 0.000007087 0.000316452 7 6 0.000083297 -0.003032773 0.003102365 8 1 0.000743109 0.000454777 -0.001512492 9 6 0.000227067 0.000665291 -0.002743172 10 1 -0.000487842 -0.000531013 0.002314678 11 1 0.000503042 0.000091745 -0.001520739 12 1 -0.000030557 -0.000122050 0.001043227 13 6 -0.000153919 -0.000360741 -0.000451419 14 1 -0.000171121 0.000158257 0.000063254 15 1 0.000163507 -0.000168421 0.000053612 16 6 -0.000244426 0.000079430 0.000441688 17 1 -0.000011017 0.000216634 -0.000161653 18 1 0.000124793 -0.000326930 -0.000001185 19 6 -0.004962397 0.000997774 -0.002398465 20 6 -0.000163085 0.001045236 -0.000101840 21 8 0.000999430 -0.000618565 -0.000828333 22 8 0.001618058 0.001190791 0.002241571 23 8 0.000995218 -0.001083044 0.000610509 ------------------------------------------------------------------- Cartesian Forces: Max 0.004962397 RMS 0.001389393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003624037 RMS 0.000583566 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 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04634 -0.00268 0.00187 0.00628 0.00702 Eigenvalues --- 0.01141 0.01287 0.01382 0.01566 0.01735 Eigenvalues --- 0.01948 0.02301 0.02473 0.02565 0.02724 Eigenvalues --- 0.03112 0.03247 0.03939 0.04084 0.04172 Eigenvalues --- 0.04202 0.04441 0.04528 0.05209 0.06442 Eigenvalues --- 0.06893 0.06938 0.07720 0.07994 0.08028 Eigenvalues --- 0.08730 0.09075 0.09439 0.09872 0.10715 Eigenvalues --- 0.11271 0.14093 0.15073 0.16558 0.17922 Eigenvalues --- 0.20684 0.22994 0.23691 0.27384 0.27896 Eigenvalues --- 0.28567 0.28755 0.28801 0.28954 0.29132 Eigenvalues --- 0.29452 0.29509 0.29651 0.29764 0.29867 Eigenvalues --- 0.30616 0.31609 0.32402 0.34425 0.39535 Eigenvalues --- 0.59096 0.63814 0.66096 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D33 D3 1 -0.55869 -0.54508 0.14348 -0.14210 0.14134 R2 D34 D6 D20 D46 1 -0.13740 -0.13580 0.13521 -0.13241 0.13189 RFO step: Lambda0=2.034118372D-05 Lambda=-3.57566088D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.708 Iteration 1 RMS(Cart)= 0.03515920 RMS(Int)= 0.00108559 Iteration 2 RMS(Cart)= 0.00129167 RMS(Int)= 0.00058061 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00058061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61845 0.00055 0.00000 0.01361 0.01355 2.63200 R2 2.66040 -0.00362 0.00000 -0.02901 -0.02870 2.63169 R3 2.05349 -0.00001 0.00000 -0.00003 -0.00003 2.05346 R4 4.54735 -0.00103 0.00000 -0.19354 -0.19349 4.35385 R5 2.05463 -0.00012 0.00000 0.00002 0.00002 2.05466 R6 2.85767 -0.00030 0.00000 0.00385 0.00393 2.86161 R7 2.64395 -0.00043 0.00000 -0.00892 -0.00858 2.63537 R8 4.05011 -0.00040 0.00000 0.16040 0.16011 4.21022 R9 2.05622 0.00004 0.00000 -0.00106 -0.00106 2.05516 R10 2.87208 -0.00018 0.00000 -0.00717 -0.00719 2.86489 R11 2.05315 -0.00009 0.00000 0.00057 0.00057 2.05372 R12 2.04234 0.00004 0.00000 0.00020 0.00020 2.04255 R13 2.63815 -0.00022 0.00000 -0.00102 -0.00092 2.63723 R14 2.77200 0.00011 0.00000 0.02213 0.02241 2.79441 R15 2.04858 -0.00025 0.00000 -0.00359 -0.00359 2.04499 R16 2.81985 -0.00011 0.00000 -0.01624 -0.01625 2.80361 R17 2.07058 -0.00005 0.00000 -0.00003 -0.00003 2.07054 R18 2.07337 -0.00005 0.00000 0.00109 0.00109 2.07445 R19 2.94332 -0.00044 0.00000 -0.00195 -0.00188 2.94144 R20 2.06850 -0.00002 0.00000 0.00030 0.00030 2.06881 R21 2.07631 0.00009 0.00000 -0.00061 -0.00061 2.07569 R22 2.67885 -0.00137 0.00000 -0.03733 -0.03762 2.64122 R23 2.27182 -0.00162 0.00000 -0.00244 -0.00244 2.26938 R24 2.62040 0.00040 0.00000 0.02486 0.02442 2.64482 R25 2.27359 -0.00159 0.00000 -0.00570 -0.00570 2.26789 A1 2.07101 0.00017 0.00000 -0.00391 -0.00368 2.06733 A2 2.09794 0.00026 0.00000 0.00138 0.00108 2.09902 A3 2.09289 -0.00043 0.00000 -0.00304 -0.00329 2.08959 A4 1.70395 -0.00008 0.00000 0.02375 0.02455 1.72850 A5 2.08389 0.00021 0.00000 -0.00237 -0.00335 2.08053 A6 2.09013 -0.00011 0.00000 -0.02004 -0.02219 2.06794 A7 1.72184 0.00003 0.00000 0.00815 0.00822 1.73006 A8 1.59998 0.00038 0.00000 0.05218 0.05250 1.65248 A9 2.05265 -0.00022 0.00000 -0.00768 -0.00887 2.04378 A10 1.75191 -0.00012 0.00000 -0.03475 -0.03399 1.71792 A11 2.05833 0.00032 0.00000 0.01901 0.01659 2.07492 A12 2.08402 -0.00020 0.00000 0.02497 0.02237 2.10639 A13 1.74372 -0.00048 0.00000 -0.02946 -0.02882 1.71490 A14 1.68868 0.00009 0.00000 -0.05021 -0.05003 1.63865 A15 2.01441 0.00014 0.00000 0.01603 0.01360 2.02801 A16 2.06183 0.00059 0.00000 0.00866 0.00943 2.07126 A17 2.09176 -0.00029 0.00000 -0.00156 -0.00191 2.08984 A18 2.09436 -0.00028 0.00000 -0.00838 -0.00877 2.08560 A19 1.55839 0.00011 0.00000 0.01332 0.01339 1.57178 A20 1.82349 -0.00018 0.00000 0.02400 0.02335 1.84684 A21 1.63352 0.00052 0.00000 0.03161 0.03244 1.66596 A22 2.22314 0.00024 0.00000 0.00182 0.00079 2.22393 A23 2.11365 0.00024 0.00000 -0.00114 -0.00238 2.11127 A24 1.89582 -0.00061 0.00000 -0.02348 -0.02379 1.87203 A25 1.90271 -0.00008 0.00000 -0.01740 -0.01813 1.88458 A26 1.60316 -0.00061 0.00000 -0.05288 -0.05182 1.55134 A27 1.76884 0.00041 0.00000 -0.01423 -0.01403 1.75481 A28 2.18705 0.00022 0.00000 0.01699 0.01468 2.20174 A29 1.85940 -0.00020 0.00000 0.01451 0.01442 1.87382 A30 2.06502 0.00022 0.00000 0.02245 0.02052 2.08555 A31 1.92423 -0.00005 0.00000 -0.00780 -0.00772 1.91651 A32 1.86957 0.00012 0.00000 0.01572 0.01598 1.88555 A33 1.96890 -0.00003 0.00000 -0.01172 -0.01224 1.95666 A34 1.84784 -0.00004 0.00000 -0.00296 -0.00302 1.84482 A35 1.93821 0.00010 0.00000 0.00424 0.00413 1.94234 A36 1.90979 -0.00009 0.00000 0.00364 0.00398 1.91377 A37 1.96799 -0.00043 0.00000 0.00232 0.00178 1.96977 A38 1.93313 0.00011 0.00000 0.00426 0.00451 1.93764 A39 1.86502 0.00007 0.00000 -0.00634 -0.00627 1.85875 A40 1.94325 0.00016 0.00000 -0.00784 -0.00785 1.93540 A41 1.90446 0.00018 0.00000 0.00798 0.00832 1.91278 A42 1.84383 -0.00006 0.00000 -0.00033 -0.00040 1.84344 A43 1.86308 0.00127 0.00000 0.02101 0.02133 1.88441 A44 2.31606 -0.00350 0.00000 -0.04250 -0.04275 2.27331 A45 2.10404 0.00224 0.00000 0.02146 0.02119 2.12523 A46 1.87874 0.00065 0.00000 0.00002 0.00001 1.87875 A47 2.26773 -0.00049 0.00000 0.00932 0.00933 2.27705 A48 2.13656 -0.00016 0.00000 -0.00931 -0.00931 2.12726 A49 1.91049 -0.00103 0.00000 -0.00803 -0.00837 1.90212 D1 -1.10308 -0.00015 0.00000 -0.03474 -0.03472 -1.13779 D2 -2.92627 -0.00019 0.00000 -0.05834 -0.05869 -2.98496 D3 0.57843 0.00023 0.00000 0.03628 0.03585 0.61428 D4 1.81781 -0.00026 0.00000 -0.06353 -0.06329 1.75451 D5 -0.00539 -0.00030 0.00000 -0.08713 -0.08727 -0.09266 D6 -2.78387 0.00012 0.00000 0.00750 0.00727 -2.77660 D7 0.08246 -0.00006 0.00000 -0.02760 -0.02748 0.05499 D8 2.94211 -0.00002 0.00000 -0.03396 -0.03374 2.90837 D9 -2.83907 -0.00004 0.00000 0.00052 0.00037 -2.83870 D10 0.02057 0.00000 0.00000 -0.00584 -0.00590 0.01468 D11 3.08967 0.00002 0.00000 0.03975 0.03988 3.12955 D12 0.84527 -0.00024 0.00000 0.02900 0.02953 0.87480 D13 -1.07954 0.00028 0.00000 0.04022 0.04001 -1.03953 D14 -1.07429 0.00022 0.00000 0.04550 0.04529 -1.02900 D15 2.96449 -0.00003 0.00000 0.03475 0.03494 2.99943 D16 1.03968 0.00048 0.00000 0.04597 0.04542 1.08511 D17 0.98966 0.00007 0.00000 0.04844 0.04833 1.03799 D18 -1.25474 -0.00018 0.00000 0.03770 0.03798 -1.21676 D19 3.10363 0.00034 0.00000 0.04892 0.04846 -3.13109 D20 -0.63298 0.00004 0.00000 -0.07239 -0.07238 -0.70537 D21 -2.82378 0.00008 0.00000 -0.06710 -0.06687 -2.89065 D22 1.45935 0.00005 0.00000 -0.06534 -0.06519 1.39416 D23 1.10832 0.00015 0.00000 -0.01690 -0.01728 1.09104 D24 -1.08248 0.00019 0.00000 -0.01161 -0.01176 -1.09424 D25 -3.08253 0.00017 0.00000 -0.00985 -0.01008 -3.09261 D26 2.86534 0.00037 0.00000 0.01942 0.01897 2.88431 D27 0.67454 0.00040 0.00000 0.02471 0.02448 0.69903 D28 -1.32551 0.00038 0.00000 0.02647 0.02616 -1.29935 D29 1.15928 -0.00001 0.00000 -0.03055 -0.03073 1.12855 D30 -1.69994 -0.00004 0.00000 -0.02532 -0.02561 -1.72555 D31 3.02962 -0.00053 0.00000 -0.07999 -0.08013 2.94949 D32 0.17040 -0.00057 0.00000 -0.07476 -0.07501 0.09540 D33 -0.65435 0.00002 0.00000 0.04295 0.04366 -0.61070 D34 2.76962 -0.00001 0.00000 0.04817 0.04878 2.81839 D35 -1.13434 0.00040 0.00000 0.03965 0.03923 -1.09512 D36 2.90569 0.00047 0.00000 0.05105 0.05047 2.95617 D37 0.82216 0.00034 0.00000 0.04318 0.04279 0.86495 D38 3.03654 0.00025 0.00000 0.03972 0.03981 3.07634 D39 0.79339 0.00032 0.00000 0.05112 0.05106 0.84444 D40 -1.29014 0.00019 0.00000 0.04325 0.04337 -1.24678 D41 0.98838 0.00019 0.00000 0.04259 0.04259 1.03097 D42 -1.25477 0.00026 0.00000 0.05399 0.05384 -1.20094 D43 2.94488 0.00012 0.00000 0.04612 0.04615 2.99103 D44 2.71392 -0.00013 0.00000 -0.09015 -0.09053 2.62339 D45 -1.56649 -0.00014 0.00000 -0.08900 -0.08934 -1.65583 D46 0.53601 -0.00019 0.00000 -0.08104 -0.08121 0.45480 D47 0.86458 0.00002 0.00000 -0.02503 -0.02478 0.83981 D48 2.86736 0.00000 0.00000 -0.02388 -0.02359 2.84377 D49 -1.31333 -0.00005 0.00000 -0.01592 -0.01546 -1.32879 D50 -0.95695 0.00047 0.00000 0.03061 0.03088 -0.92607 D51 1.04583 0.00046 0.00000 0.03176 0.03207 1.07789 D52 -3.13486 0.00041 0.00000 0.03972 0.04020 -3.09467 D53 0.15560 -0.00016 0.00000 -0.03163 -0.03199 0.12361 D54 2.01651 -0.00093 0.00000 -0.10808 -0.10874 1.90777 D55 -1.74031 -0.00050 0.00000 -0.01464 -0.01473 -1.75504 D56 -1.59733 -0.00026 0.00000 -0.06975 -0.06966 -1.66699 D57 0.26358 -0.00103 0.00000 -0.14620 -0.14641 0.11717 D58 2.78994 -0.00060 0.00000 -0.05276 -0.05239 2.73755 D59 1.88235 0.00015 0.00000 0.00495 0.00467 1.88702 D60 -2.53992 -0.00062 0.00000 -0.07149 -0.07208 -2.61201 D61 -0.01356 -0.00019 0.00000 0.02194 0.02194 0.00837 D62 1.76910 0.00020 0.00000 0.02410 0.02337 1.79247 D63 -1.37478 -0.00014 0.00000 0.00278 0.00237 -1.37240 D64 -2.91991 0.00067 0.00000 0.05873 0.05845 -2.86146 D65 0.21940 0.00032 0.00000 0.03741 0.03746 0.25686 D66 -0.09123 0.00030 0.00000 -0.00934 -0.00898 -0.10021 D67 3.04807 -0.00004 0.00000 -0.03066 -0.02997 3.01810 D68 -1.87265 -0.00007 0.00000 -0.01027 -0.00976 -1.88241 D69 1.25002 -0.00005 0.00000 -0.00849 -0.00801 1.24201 D70 0.11652 -0.00006 0.00000 -0.03021 -0.03060 0.08592 D71 -3.04400 -0.00004 0.00000 -0.02844 -0.02885 -3.07285 D72 2.69360 0.00035 0.00000 0.05346 0.05374 2.74734 D73 -0.46692 0.00037 0.00000 0.05524 0.05550 -0.41142 D74 0.08083 0.00003 0.00000 0.09220 0.09204 0.17287 D75 2.26614 -0.00004 0.00000 0.09348 0.09323 2.35937 D76 -1.98861 0.00009 0.00000 0.09337 0.09320 -1.89541 D77 -2.08944 0.00005 0.00000 0.10806 0.10815 -1.98128 D78 0.09587 -0.00002 0.00000 0.10934 0.10934 0.20522 D79 2.12430 0.00011 0.00000 0.10923 0.10932 2.23362 D80 2.16014 0.00010 0.00000 0.10699 0.10698 2.26712 D81 -1.93774 0.00003 0.00000 0.10826 0.10817 -1.82957 D82 0.09069 0.00016 0.00000 0.10815 0.10814 0.19884 D83 0.16762 -0.00045 0.00000 -0.01116 -0.01144 0.15618 D84 -2.97202 -0.00014 0.00000 0.00714 0.00751 -2.96451 D85 -0.17678 0.00036 0.00000 0.02596 0.02627 -0.15051 D86 2.98200 0.00035 0.00000 0.02411 0.02447 3.00647 Item Value Threshold Converged? Maximum Force 0.003624 0.000450 NO RMS Force 0.000584 0.000300 NO Maximum Displacement 0.112194 0.001800 NO RMS Displacement 0.035064 0.001200 NO Predicted change in Energy=-1.841747D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.526816 -0.171455 -0.000583 2 6 0 6.869565 -0.440214 0.253721 3 6 0 6.018611 2.147629 0.357290 4 6 0 5.086125 1.146774 0.085976 5 1 0 4.899765 -0.918869 -0.479097 6 1 0 4.112111 1.416903 -0.313301 7 6 0 7.807654 0.694487 -1.518473 8 1 0 8.793926 0.409940 -1.179974 9 6 0 7.238917 1.968740 -1.498141 10 1 0 7.742511 2.888379 -1.230319 11 1 0 5.719826 3.187604 0.248044 12 1 0 7.259884 -1.433989 0.048212 13 6 0 7.192864 1.881908 1.278638 14 1 0 8.044319 2.505518 0.984263 15 1 0 6.915536 2.214763 2.287281 16 6 0 7.581222 0.374984 1.313010 17 1 0 8.666460 0.249819 1.241569 18 1 0 7.296863 -0.056686 2.282187 19 6 0 7.109957 -0.080692 -2.566796 20 6 0 6.171696 1.993714 -2.528430 21 8 0 6.058996 0.701426 -3.053895 22 8 0 7.340969 -1.174019 -3.006614 23 8 0 5.469037 2.892726 -2.900345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392795 0.000000 3 C 2.397516 2.726129 0.000000 4 C 1.392633 2.393183 1.394579 0.000000 5 H 1.086645 2.155515 3.369684 2.149632 0.000000 6 H 2.149899 3.372529 2.149045 1.086783 2.470571 7 C 2.873338 2.303961 2.971664 3.191479 3.484113 8 H 3.521788 2.545862 3.617336 3.986645 4.173902 9 C 3.123204 3.001417 2.227952 2.796349 3.853359 10 H 3.972925 3.747525 2.457854 3.438344 4.810476 11 H 3.373773 3.805653 1.087546 2.143089 4.250218 12 H 2.144737 1.087277 3.803192 3.374461 2.472563 13 C 2.937417 2.558755 1.516034 2.530062 4.023964 14 H 3.804462 3.254393 2.150506 3.376984 4.874020 15 H 3.585652 3.344604 2.129283 3.055010 4.640671 16 C 2.498942 1.514298 2.549004 2.885616 3.475042 17 H 3.402613 2.163520 3.375609 3.867650 4.302849 18 H 2.890896 2.108163 3.193456 3.340512 3.756878 19 C 3.016624 2.853482 3.834935 3.555245 3.153725 20 C 3.390256 3.761834 2.893874 2.954808 3.781629 21 O 3.219914 3.591753 3.705309 3.317168 3.255573 22 O 3.651371 3.374979 4.908954 4.475993 3.523198 23 O 4.219142 4.797719 3.386649 3.480386 4.551349 6 7 8 9 10 6 H 0.000000 7 C 3.953652 0.000000 8 H 4.866672 1.080870 0.000000 9 C 3.388995 1.395563 2.224666 0.000000 10 H 4.023179 2.213693 2.692706 1.082160 0.000000 11 H 2.456672 3.700708 4.382321 2.615803 2.523162 12 H 4.262248 2.699067 2.694773 3.737675 4.533258 13 C 3.498791 3.100285 3.282508 2.778517 2.758616 14 H 4.281474 3.098311 3.104396 2.664419 2.267608 15 H 3.906251 4.194148 4.336772 3.807166 3.675752 16 C 3.970544 2.858435 2.772516 3.249585 3.579342 17 H 4.951949 2.924570 2.430176 3.535333 3.731744 18 H 4.364707 3.907709 3.800724 4.289125 4.605400 19 C 4.038331 1.478737 2.236011 2.314914 3.316877 20 C 3.079188 2.320423 3.347053 1.483604 2.225529 21 O 3.437023 2.327096 3.328120 2.327804 3.307932 22 O 4.938860 2.433860 2.820749 3.487527 4.451914 23 O 3.272934 3.494418 4.492081 2.439755 2.820938 11 12 13 14 15 11 H 0.000000 12 H 4.875534 0.000000 13 C 2.221892 3.537458 0.000000 14 H 2.531902 4.124469 1.095684 0.000000 15 H 2.556292 4.294810 1.097754 1.748298 0.000000 16 C 3.536917 2.230550 1.556542 2.204928 2.185664 17 H 4.277888 2.497551 2.199221 2.354027 2.832005 18 H 4.141280 2.624686 2.185423 2.967859 2.303240 19 C 4.531837 2.948246 4.318105 4.491273 5.372985 20 C 3.055874 4.424069 3.943228 4.013437 4.877831 21 O 4.147158 3.952872 4.631418 4.847987 5.617117 22 O 5.678438 3.066940 5.265359 5.473645 6.300012 23 O 3.172097 5.533677 4.632195 4.676771 5.428025 16 17 18 19 20 16 C 0.000000 17 H 1.094765 0.000000 18 H 1.098410 1.747177 0.000000 19 C 3.934796 4.127418 4.852643 0.000000 20 C 4.400422 4.845401 5.349036 2.277052 0.000000 21 O 4.636119 5.045178 5.529993 1.397675 1.399580 22 O 4.595246 4.672397 5.405719 1.200904 3.410336 23 O 5.343474 5.862075 6.236876 3.412491 1.200114 21 22 23 21 O 0.000000 22 O 2.272220 0.000000 23 O 2.274517 4.478152 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 -0.889239 0.553359 1.518442 2 6 0 -1.260514 1.344096 0.433653 3 6 0 -1.362727 -1.366626 0.162878 4 6 0 -0.974262 -0.830766 1.390396 5 1 0 -0.331124 0.984718 2.345021 6 1 0 -0.493496 -1.470721 2.125528 7 6 0 0.379856 0.709846 -1.054684 8 1 0 -0.041143 1.368603 -1.801062 9 6 0 0.374141 -0.685706 -1.055076 10 1 0 0.032031 -1.322454 -1.860423 11 1 0 -1.257744 -2.436767 -0.000011 12 1 0 -1.062323 2.412737 0.463619 13 6 0 -2.381989 -0.654457 -0.704462 14 1 0 -2.188356 -0.873073 -1.760509 15 1 0 -3.369755 -1.082113 -0.488839 16 6 0 -2.406594 0.879284 -0.440159 17 1 0 -2.433872 1.437260 -1.381663 18 1 0 -3.331000 1.147064 0.089247 19 6 0 1.512483 1.143710 -0.208763 20 6 0 1.499107 -1.133276 -0.197630 21 8 0 2.072198 0.005907 0.379129 22 8 0 1.961883 2.240666 -0.016680 23 8 0 1.907820 -2.236828 0.037741 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2279065 0.8485795 0.6485916 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 814.2059410939 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= 8.40D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.002426 -0.001422 0.011243 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. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.682511086 A.U. after 13 cycles NFock= 13 Conv=0.51D-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 0.004594101 -0.008369074 -0.000502978 2 6 -0.002318218 0.000098050 0.000711044 3 6 0.000869021 0.001078355 -0.001328082 4 6 -0.002425023 0.007937414 -0.000367691 5 1 -0.000117257 -0.000448213 0.000603861 6 1 -0.000357730 0.000066068 0.000761343 7 6 -0.006651953 0.000536990 0.001096164 8 1 0.000572294 0.000171484 -0.001444211 9 6 0.002321020 0.000781483 -0.000983560 10 1 -0.000318095 0.000082507 0.000032919 11 1 -0.000790038 -0.000111055 0.000337641 12 1 0.000291352 0.000285479 -0.000391130 13 6 -0.001016965 -0.001131950 -0.000344571 14 1 0.000208183 -0.000099806 0.000983399 15 1 -0.000373538 -0.000502542 -0.000077810 16 6 0.001608057 -0.000009557 0.000253651 17 1 0.000166466 -0.000135160 -0.000462473 18 1 -0.000249766 0.000546610 0.000242861 19 6 0.005719060 -0.000483096 0.000152316 20 6 0.001111704 -0.001367149 0.000788731 21 8 -0.000528903 0.002447497 0.001483899 22 8 -0.001127555 -0.003062594 -0.000493387 23 8 -0.001186213 0.001688261 -0.001051938 ------------------------------------------------------------------- Cartesian Forces: Max 0.008369074 RMS 0.002071934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007777476 RMS 0.000889711 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04645 0.00050 0.00131 0.00628 0.00772 Eigenvalues --- 0.01188 0.01297 0.01380 0.01566 0.01741 Eigenvalues --- 0.01977 0.02325 0.02478 0.02583 0.02738 Eigenvalues --- 0.03108 0.03308 0.03958 0.04096 0.04185 Eigenvalues --- 0.04203 0.04459 0.04533 0.05229 0.06459 Eigenvalues --- 0.06915 0.06953 0.07720 0.07890 0.08033 Eigenvalues --- 0.08708 0.09070 0.09562 0.09869 0.10752 Eigenvalues --- 0.11265 0.14084 0.15193 0.16667 0.17878 Eigenvalues --- 0.20720 0.23022 0.23930 0.27402 0.27894 Eigenvalues --- 0.28566 0.28762 0.28798 0.28952 0.29133 Eigenvalues --- 0.29452 0.29510 0.29652 0.29771 0.29866 Eigenvalues --- 0.30621 0.31606 0.32453 0.34366 0.39506 Eigenvalues --- 0.59135 0.63856 0.66220 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D33 D34 1 0.56929 0.53015 -0.14817 0.14719 0.14156 D46 R2 D3 D6 D20 1 -0.13935 0.13736 -0.13660 -0.13190 0.12455 RFO step: Lambda0=2.771145979D-05 Lambda=-2.09157100D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07315274 RMS(Int)= 0.00241427 Iteration 2 RMS(Cart)= 0.00334947 RMS(Int)= 0.00092842 Iteration 3 RMS(Cart)= 0.00000427 RMS(Int)= 0.00092841 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63200 -0.00222 0.00000 -0.00908 -0.00977 2.62223 R2 2.63169 0.00778 0.00000 0.05351 0.05221 2.68390 R3 2.05346 0.00011 0.00000 -0.00032 -0.00032 2.05314 R4 4.35385 0.00021 0.00000 -0.16396 -0.16369 4.19016 R5 2.05466 -0.00008 0.00000 0.00036 0.00036 2.05501 R6 2.86161 0.00038 0.00000 0.00358 0.00427 2.86588 R7 2.63537 -0.00031 0.00000 -0.01149 -0.01205 2.62333 R8 4.21022 0.00066 0.00000 0.12395 0.12368 4.33390 R9 2.05516 0.00007 0.00000 0.00026 0.00026 2.05542 R10 2.86489 0.00030 0.00000 -0.00317 -0.00286 2.86203 R11 2.05372 0.00006 0.00000 -0.00054 -0.00054 2.05318 R12 2.04255 0.00002 0.00000 0.00401 0.00401 2.04656 R13 2.63723 0.00055 0.00000 -0.01101 -0.01051 2.62673 R14 2.79441 -0.00100 0.00000 -0.00130 -0.00066 2.79375 R15 2.04499 -0.00007 0.00000 -0.00402 -0.00402 2.04097 R16 2.80361 -0.00099 0.00000 -0.01526 -0.01560 2.78800 R17 2.07054 -0.00016 0.00000 -0.00083 -0.00083 2.06971 R18 2.07445 -0.00013 0.00000 -0.00093 -0.00093 2.07352 R19 2.94144 -0.00011 0.00000 0.00311 0.00442 2.94586 R20 2.06881 0.00021 0.00000 0.00016 0.00016 2.06896 R21 2.07569 0.00006 0.00000 -0.00063 -0.00063 2.07506 R22 2.64122 0.00206 0.00000 0.01794 0.01780 2.65902 R23 2.26938 0.00275 0.00000 -0.00372 -0.00372 2.26566 R24 2.64482 -0.00058 0.00000 -0.00894 -0.00961 2.63521 R25 2.26789 0.00229 0.00000 0.00717 0.00717 2.27506 A1 2.06733 -0.00051 0.00000 -0.00880 -0.00872 2.05861 A2 2.09902 0.00010 0.00000 0.01163 0.01153 2.11054 A3 2.08959 0.00044 0.00000 0.00082 0.00059 2.09018 A4 1.72850 0.00007 0.00000 0.00830 0.00867 1.73718 A5 2.08053 -0.00034 0.00000 -0.00139 -0.00218 2.07836 A6 2.06794 0.00047 0.00000 -0.00197 -0.00208 2.06586 A7 1.73006 0.00019 0.00000 -0.01597 -0.01500 1.71506 A8 1.65248 -0.00033 0.00000 0.02945 0.02788 1.68036 A9 2.04378 -0.00010 0.00000 -0.00627 -0.00554 2.03824 A10 1.71792 0.00033 0.00000 0.00941 0.00930 1.72722 A11 2.07492 -0.00021 0.00000 0.00147 0.00046 2.07538 A12 2.10639 -0.00061 0.00000 -0.00727 -0.00695 2.09944 A13 1.71490 0.00041 0.00000 0.01187 0.01314 1.72804 A14 1.63865 -0.00022 0.00000 -0.02659 -0.02823 1.61042 A15 2.02801 0.00060 0.00000 0.00785 0.00870 2.03671 A16 2.07126 -0.00082 0.00000 -0.00002 -0.00018 2.07108 A17 2.08984 0.00055 0.00000 -0.00162 -0.00236 2.08749 A18 2.08560 0.00037 0.00000 0.01421 0.01385 2.09945 A19 1.57178 -0.00025 0.00000 -0.00526 -0.00310 1.56868 A20 1.84684 0.00101 0.00000 0.06212 0.05911 1.90595 A21 1.66596 -0.00030 0.00000 0.04977 0.04965 1.71562 A22 2.22393 -0.00075 0.00000 -0.02065 -0.02333 2.20059 A23 2.11127 -0.00081 0.00000 -0.03214 -0.03402 2.07725 A24 1.87203 0.00134 0.00000 0.00965 0.00831 1.88034 A25 1.88458 -0.00032 0.00000 -0.04006 -0.04239 1.84220 A26 1.55134 0.00029 0.00000 0.00140 0.00311 1.55445 A27 1.75481 -0.00020 0.00000 -0.02991 -0.02983 1.72499 A28 2.20174 0.00008 0.00000 0.01345 0.01125 2.21299 A29 1.87382 0.00011 0.00000 0.00566 0.00650 1.88032 A30 2.08555 -0.00010 0.00000 0.01593 0.01491 2.10046 A31 1.91651 -0.00009 0.00000 0.00859 0.00876 1.92527 A32 1.88555 -0.00023 0.00000 -0.00601 -0.00565 1.87990 A33 1.95666 0.00119 0.00000 0.00831 0.00743 1.96409 A34 1.84482 0.00014 0.00000 -0.00360 -0.00373 1.84109 A35 1.94234 -0.00072 0.00000 -0.00039 -0.00042 1.94192 A36 1.91377 -0.00034 0.00000 -0.00791 -0.00746 1.90632 A37 1.96977 0.00012 0.00000 0.00182 0.00118 1.97094 A38 1.93764 0.00007 0.00000 0.00131 0.00160 1.93924 A39 1.85875 -0.00009 0.00000 -0.00424 -0.00416 1.85459 A40 1.93540 -0.00012 0.00000 0.00492 0.00483 1.94023 A41 1.91278 -0.00020 0.00000 -0.00789 -0.00744 1.90534 A42 1.84344 0.00021 0.00000 0.00357 0.00349 1.84693 A43 1.88441 -0.00237 0.00000 -0.02407 -0.02358 1.86084 A44 2.27331 0.00224 0.00000 0.02588 0.02469 2.29800 A45 2.12523 0.00014 0.00000 -0.00049 -0.00166 2.12358 A46 1.87875 -0.00088 0.00000 -0.00732 -0.00766 1.87109 A47 2.27705 0.00063 0.00000 0.00496 0.00512 2.28217 A48 2.12726 0.00025 0.00000 0.00248 0.00264 2.12989 A49 1.90212 0.00172 0.00000 0.01163 0.01162 1.91374 D1 -1.13779 0.00036 0.00000 -0.00881 -0.00711 -1.14490 D2 -2.98496 0.00019 0.00000 0.00546 0.00604 -2.97893 D3 0.61428 0.00013 0.00000 0.02988 0.03002 0.64430 D4 1.75451 0.00055 0.00000 0.00765 0.00870 1.76321 D5 -0.09266 0.00039 0.00000 0.02192 0.02184 -0.07082 D6 -2.77660 0.00033 0.00000 0.04634 0.04583 -2.73077 D7 0.05499 -0.00004 0.00000 -0.03624 -0.03627 0.01872 D8 2.90837 0.00039 0.00000 0.01455 0.01354 2.92191 D9 -2.83870 -0.00019 0.00000 -0.05420 -0.05351 -2.89221 D10 0.01468 0.00024 0.00000 -0.00342 -0.00370 0.01098 D11 3.12955 0.00049 0.00000 0.09489 0.09568 -3.05796 D12 0.87480 0.00115 0.00000 0.10438 0.10713 0.98192 D13 -1.03953 -0.00038 0.00000 0.06489 0.06434 -0.97519 D14 -1.02900 0.00021 0.00000 0.09124 0.09153 -0.93747 D15 2.99943 0.00087 0.00000 0.10073 0.10298 3.10241 D16 1.08511 -0.00066 0.00000 0.06124 0.06019 1.14530 D17 1.03799 0.00007 0.00000 0.08860 0.08924 1.12722 D18 -1.21676 0.00073 0.00000 0.09809 0.10069 -1.11608 D19 -3.13109 -0.00080 0.00000 0.05860 0.05790 -3.07319 D20 -0.70537 -0.00018 0.00000 0.00800 0.00773 -0.69764 D21 -2.89065 -0.00017 0.00000 -0.00096 -0.00090 -2.89154 D22 1.39416 -0.00041 0.00000 -0.00347 -0.00349 1.39067 D23 1.09104 -0.00018 0.00000 0.03414 0.03349 1.12453 D24 -1.09424 -0.00018 0.00000 0.02518 0.02487 -1.06937 D25 -3.09261 -0.00042 0.00000 0.02266 0.02227 -3.07034 D26 2.88431 -0.00017 0.00000 0.03066 0.03031 2.91462 D27 0.69903 -0.00017 0.00000 0.02170 0.02169 0.72072 D28 -1.29935 -0.00040 0.00000 0.01919 0.01909 -1.28025 D29 1.12855 -0.00007 0.00000 -0.02200 -0.02408 1.10446 D30 -1.72555 -0.00053 0.00000 -0.07000 -0.07150 -1.79704 D31 2.94949 0.00056 0.00000 -0.00185 -0.00271 2.94679 D32 0.09540 0.00010 0.00000 -0.04985 -0.05012 0.04528 D33 -0.61070 0.00013 0.00000 0.00556 0.00535 -0.60534 D34 2.81839 -0.00033 0.00000 -0.04244 -0.04206 2.77633 D35 -1.09512 0.00017 0.00000 0.11369 0.11110 -0.98402 D36 2.95617 0.00004 0.00000 0.10779 0.10697 3.06314 D37 0.86495 0.00010 0.00000 0.09377 0.09356 0.95851 D38 3.07634 0.00019 0.00000 0.10664 0.10455 -3.10229 D39 0.84444 0.00006 0.00000 0.10074 0.10042 0.94486 D40 -1.24678 0.00012 0.00000 0.08672 0.08701 -1.15977 D41 1.03097 -0.00045 0.00000 0.10209 0.09945 1.13042 D42 -1.20094 -0.00058 0.00000 0.09619 0.09532 -1.10562 D43 2.99103 -0.00052 0.00000 0.08217 0.08191 3.07294 D44 2.62339 0.00043 0.00000 0.04653 0.04623 2.66962 D45 -1.65583 0.00043 0.00000 0.04349 0.04328 -1.61255 D46 0.45480 0.00059 0.00000 0.03479 0.03481 0.48961 D47 0.83981 0.00029 0.00000 0.05341 0.05387 0.89368 D48 2.84377 0.00029 0.00000 0.05036 0.05092 2.89469 D49 -1.32879 0.00045 0.00000 0.04167 0.04245 -1.28634 D50 -0.92607 -0.00016 0.00000 0.05241 0.05233 -0.87374 D51 1.07789 -0.00017 0.00000 0.04937 0.04938 1.12727 D52 -3.09467 0.00000 0.00000 0.04067 0.04091 -3.05375 D53 0.12361 -0.00043 0.00000 -0.11467 -0.11553 0.00808 D54 1.90777 -0.00026 0.00000 -0.13897 -0.14084 1.76693 D55 -1.75504 -0.00011 0.00000 -0.06589 -0.06693 -1.82197 D56 -1.66699 -0.00060 0.00000 -0.15073 -0.14952 -1.81650 D57 0.11717 -0.00043 0.00000 -0.17503 -0.17482 -0.05765 D58 2.73755 -0.00028 0.00000 -0.10195 -0.10091 2.63663 D59 1.88702 0.00009 0.00000 -0.03327 -0.03285 1.85417 D60 -2.61201 0.00026 0.00000 -0.05757 -0.05816 -2.67016 D61 0.00837 0.00041 0.00000 0.01551 0.01575 0.02412 D62 1.79247 0.00079 0.00000 0.05981 0.05901 1.85148 D63 -1.37240 0.00147 0.00000 0.12568 0.12528 -1.24712 D64 -2.86146 0.00022 0.00000 0.07962 0.07908 -2.78237 D65 0.25686 0.00089 0.00000 0.14550 0.14536 0.40221 D66 -0.10021 -0.00045 0.00000 -0.02633 -0.02585 -0.12606 D67 3.01810 0.00023 0.00000 0.03954 0.04042 3.05852 D68 -1.88241 0.00032 0.00000 0.05662 0.05802 -1.82439 D69 1.24201 0.00028 0.00000 0.06462 0.06584 1.30786 D70 0.08592 -0.00008 0.00000 0.00198 0.00160 0.08752 D71 -3.07285 -0.00012 0.00000 0.00998 0.00943 -3.06342 D72 2.74734 0.00012 0.00000 0.06870 0.06876 2.81610 D73 -0.41142 0.00008 0.00000 0.07670 0.07659 -0.33483 D74 0.17287 -0.00047 0.00000 -0.03734 -0.03751 0.13536 D75 2.35937 -0.00037 0.00000 -0.03034 -0.03064 2.32873 D76 -1.89541 -0.00031 0.00000 -0.02785 -0.02806 -1.92347 D77 -1.98128 -0.00068 0.00000 -0.05437 -0.05423 -2.03551 D78 0.20522 -0.00058 0.00000 -0.04738 -0.04736 0.15786 D79 2.23362 -0.00052 0.00000 -0.04489 -0.04478 2.18884 D80 2.26712 -0.00022 0.00000 -0.04486 -0.04488 2.22224 D81 -1.82957 -0.00012 0.00000 -0.03787 -0.03801 -1.86758 D82 0.19884 -0.00005 0.00000 -0.03538 -0.03543 0.16341 D83 0.15618 0.00052 0.00000 0.02847 0.02795 0.18413 D84 -2.96451 -0.00012 0.00000 -0.03112 -0.03069 -2.99520 D85 -0.15051 -0.00039 0.00000 -0.02020 -0.01975 -0.17026 D86 3.00647 -0.00036 0.00000 -0.02741 -0.02679 2.97968 Item Value Threshold Converged? Maximum Force 0.007777 0.000450 NO RMS Force 0.000890 0.000300 NO Maximum Displacement 0.372473 0.001800 NO RMS Displacement 0.073196 0.001200 NO Predicted change in Energy=-1.491700D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.566293 -0.219171 0.012472 2 6 0 6.918640 -0.427642 0.243137 3 6 0 5.972408 2.137895 0.351613 4 6 0 5.076790 1.112296 0.081196 5 1 0 4.946858 -0.999793 -0.420376 6 1 0 4.081247 1.338025 -0.290851 7 6 0 7.758886 0.639405 -1.509572 8 1 0 8.752280 0.310236 -1.230843 9 6 0 7.300934 1.951803 -1.508515 10 1 0 7.845513 2.826711 -1.185337 11 1 0 5.646131 3.167801 0.225551 12 1 0 7.343147 -1.409379 0.046748 13 6 0 7.142355 1.904175 1.284553 14 1 0 7.969151 2.577169 1.033457 15 1 0 6.826343 2.192591 2.294966 16 6 0 7.608241 0.416596 1.297487 17 1 0 8.697210 0.342612 1.211669 18 1 0 7.353083 -0.032714 2.266396 19 6 0 7.033319 -0.089899 -2.571316 20 6 0 6.256866 2.064294 -2.544815 21 8 0 6.042561 0.784329 -3.055089 22 8 0 7.143864 -1.208551 -2.988263 23 8 0 5.641509 3.020603 -2.940045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387626 0.000000 3 C 2.415720 2.736622 0.000000 4 C 1.420261 2.406252 1.388204 0.000000 5 H 1.086476 2.157668 3.390105 2.174714 0.000000 6 H 2.173069 3.384306 2.151521 1.086498 2.496288 7 C 2.803789 2.217339 2.983452 3.154014 3.432320 8 H 3.460724 2.465627 3.684046 3.984215 4.105395 9 C 3.167887 2.979294 2.293401 2.859855 3.929077 10 H 3.988356 3.672934 2.518969 3.494159 4.861019 11 H 3.394607 3.814027 1.087684 2.137776 4.274932 12 H 2.138920 1.087466 3.815104 3.390636 2.475514 13 C 2.934410 2.563585 1.514522 2.518274 4.019954 14 H 3.825657 3.279798 2.155192 3.379113 4.903320 15 H 3.551634 3.329286 2.123397 3.021383 4.593133 16 C 2.494998 1.516556 2.556071 2.893374 3.469896 17 H 3.399458 2.166716 3.374505 3.870120 4.304738 18 H 2.882283 2.106724 3.206898 3.356734 3.734154 19 C 2.974027 2.836965 3.825195 3.508432 3.131736 20 C 3.497259 3.797416 2.911294 3.032295 3.951961 21 O 3.262479 3.621420 3.666426 3.297962 3.365318 22 O 3.531574 3.332040 4.870912 4.368147 3.385921 23 O 4.383965 4.863549 3.423987 3.617795 4.795296 6 7 8 9 10 6 H 0.000000 7 C 3.936798 0.000000 8 H 4.874268 1.082993 0.000000 9 C 3.496543 1.390003 2.208676 0.000000 10 H 4.145599 2.212903 2.675246 1.080034 0.000000 11 H 2.462440 3.723865 4.464854 2.687752 2.635191 12 H 4.278107 2.606240 2.564170 3.703805 4.440142 13 C 3.488956 3.128400 3.385220 2.797972 2.728711 14 H 4.290113 3.204082 3.298384 2.701707 2.236203 15 H 3.866819 4.213850 4.436646 3.840532 3.681485 16 C 3.976373 2.819914 2.777155 3.213245 3.468338 17 H 4.955354 2.893733 2.443347 3.455211 3.555527 18 H 4.373026 3.856728 3.782333 4.265088 4.509241 19 C 3.994273 1.478389 2.216259 2.317264 3.329746 20 C 3.215764 2.314757 3.321195 1.475348 2.225592 21 O 3.434288 2.314173 3.300790 2.310496 3.304229 22 O 4.810479 2.445347 2.825286 3.493160 4.475063 23 O 3.504813 3.492799 4.465911 2.438299 2.823868 11 12 13 14 15 11 H 0.000000 12 H 4.884917 0.000000 13 C 2.226415 3.542898 0.000000 14 H 2.529423 4.154281 1.095245 0.000000 15 H 2.574182 4.277355 1.097261 1.745083 0.000000 16 C 3.545145 2.229083 1.558881 2.206365 2.181855 17 H 4.273547 2.502000 2.204851 2.356921 2.845365 18 H 4.161974 2.611923 2.181734 2.951469 2.286975 19 C 4.512136 2.948098 4.342344 4.580767 5.378969 20 C 3.043954 4.467954 3.933674 3.999874 4.874859 21 O 4.074395 4.015628 4.614769 4.862328 5.587540 22 O 5.632430 3.048169 5.286400 5.584533 6.291351 23 O 3.169021 5.607250 4.620193 4.626367 5.430910 16 17 18 19 20 16 C 0.000000 17 H 1.094848 0.000000 18 H 1.098075 1.749284 0.000000 19 C 3.943946 4.155307 4.848605 0.000000 20 C 4.393679 4.799025 5.361612 2.290006 0.000000 21 O 4.640205 5.044551 5.541049 1.407094 1.394495 22 O 4.606995 4.739031 5.388673 1.198936 3.419785 23 O 5.348418 5.809103 6.273696 3.427582 1.203909 21 22 23 21 O 0.000000 22 O 2.277918 0.000000 23 O 2.274862 4.488334 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 -0.934037 0.722640 1.446062 2 6 0 -1.296441 1.357310 0.266501 3 6 0 -1.321050 -1.378698 0.318985 4 6 0 -0.959329 -0.697140 1.472998 5 1 0 -0.438963 1.268421 2.244470 6 1 0 -0.491582 -1.226731 2.298362 7 6 0 0.360347 0.676855 -1.040644 8 1 0 -0.013917 1.306080 -1.838689 9 6 0 0.399345 -0.712599 -1.043454 10 1 0 0.020429 -1.368822 -1.813043 11 1 0 -1.167450 -2.454528 0.273682 12 1 0 -1.139075 2.429272 0.173133 13 6 0 -2.364149 -0.800435 -0.614467 14 1 0 -2.198707 -1.156700 -1.636850 15 1 0 -3.339510 -1.205756 -0.317198 16 6 0 -2.417157 0.756592 -0.559983 17 1 0 -2.439127 1.186871 -1.566496 18 1 0 -3.354295 1.068877 -0.080380 19 6 0 1.491519 1.157468 -0.219003 20 6 0 1.533335 -1.132060 -0.198014 21 8 0 2.067388 0.020502 0.377315 22 8 0 1.899944 2.261841 0.006818 23 8 0 1.983655 -2.225666 0.027009 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2233678 0.8479521 0.6457943 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 813.4140178676 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999558 0.027583 0.001949 -0.010874 Ang= 3.41 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. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.682494807 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 -0.008730579 0.013431057 0.001395067 2 6 0.002635853 -0.000199653 0.000426285 3 6 0.001066751 0.000572429 -0.000507908 4 6 0.002528321 -0.013417198 -0.000258213 5 1 0.000376339 0.000330481 -0.000765454 6 1 0.000324453 0.000074164 -0.000828164 7 6 0.008362100 -0.004763703 -0.000175993 8 1 -0.000037724 0.000632484 0.000494644 9 6 -0.001733909 0.003000314 0.001203252 10 1 0.000393390 0.000647509 -0.000152970 11 1 0.000112161 0.000004603 0.000268347 12 1 -0.000176689 -0.000209053 0.000409522 13 6 0.000769303 -0.001115875 0.000237434 14 1 0.000049475 -0.000043393 0.000551905 15 1 -0.000592366 -0.000079986 0.000277678 16 6 0.000088495 0.000686582 0.000320338 17 1 0.000123155 0.000204360 -0.000842817 18 1 0.000429741 0.000175769 0.000095619 19 6 -0.007907998 0.005686669 0.001529213 20 6 -0.001011410 0.002496786 0.000485536 21 8 -0.000042523 -0.004186157 -0.003559316 22 8 0.001967615 -0.001904682 -0.001143736 23 8 0.001006045 -0.002023508 0.000539731 ------------------------------------------------------------------- Cartesian Forces: Max 0.013431057 RMS 0.003222567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012274505 RMS 0.001302236 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04680 -0.00196 0.00263 0.00626 0.00785 Eigenvalues --- 0.01184 0.01300 0.01382 0.01581 0.01797 Eigenvalues --- 0.01980 0.02331 0.02488 0.02584 0.02741 Eigenvalues --- 0.03112 0.03367 0.03960 0.04097 0.04197 Eigenvalues --- 0.04220 0.04475 0.04541 0.05239 0.06486 Eigenvalues --- 0.06935 0.06968 0.07764 0.08039 0.08071 Eigenvalues --- 0.08819 0.09107 0.09667 0.09936 0.10823 Eigenvalues --- 0.11273 0.14100 0.15209 0.16796 0.17921 Eigenvalues --- 0.20792 0.23026 0.24177 0.27459 0.27897 Eigenvalues --- 0.28573 0.28792 0.28818 0.28958 0.29147 Eigenvalues --- 0.29453 0.29515 0.29656 0.29800 0.29879 Eigenvalues --- 0.30638 0.31622 0.32564 0.34409 0.39530 Eigenvalues --- 0.59144 0.63865 0.66227 Eigenvectors required to have negative eigenvalues: R8 R4 D33 D34 D46 1 -0.55526 -0.54298 -0.14534 -0.14320 0.14219 D60 R2 D3 D6 D20 1 0.14122 -0.13990 0.13823 0.13433 -0.12261 RFO step: Lambda0=7.623800036D-05 Lambda=-3.42267829D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07653452 RMS(Int)= 0.00302558 Iteration 2 RMS(Cart)= 0.00396219 RMS(Int)= 0.00068473 Iteration 3 RMS(Cart)= 0.00000688 RMS(Int)= 0.00068471 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62223 0.00449 0.00000 0.02817 0.02817 2.65041 R2 2.68390 -0.01227 0.00000 -0.09072 -0.09111 2.59280 R3 2.05314 -0.00014 0.00000 0.00099 0.00099 2.05414 R4 4.19016 0.00030 0.00000 -0.05552 -0.05559 4.13458 R5 2.05501 0.00004 0.00000 -0.00039 -0.00039 2.05462 R6 2.86588 -0.00010 0.00000 -0.00067 -0.00057 2.86531 R7 2.62333 0.00221 0.00000 0.00922 0.00883 2.63215 R8 4.33390 -0.00011 0.00000 0.12734 0.12715 4.46105 R9 2.05542 -0.00006 0.00000 -0.00113 -0.00113 2.05429 R10 2.86203 0.00075 0.00000 -0.00432 -0.00384 2.85819 R11 2.05318 0.00001 0.00000 0.00139 0.00139 2.05457 R12 2.04656 -0.00010 0.00000 -0.00315 -0.00315 2.04341 R13 2.62673 0.00206 0.00000 0.00655 0.00605 2.63278 R14 2.79375 0.00218 0.00000 0.02297 0.02290 2.81665 R15 2.04097 0.00068 0.00000 0.00276 0.00276 2.04373 R16 2.78800 0.00178 0.00000 -0.00286 -0.00289 2.78511 R17 2.06971 -0.00012 0.00000 -0.00100 -0.00100 2.06872 R18 2.07352 0.00041 0.00000 0.00428 0.00428 2.07781 R19 2.94586 -0.00135 0.00000 0.00195 0.00271 2.94857 R20 2.06896 0.00017 0.00000 0.00104 0.00104 2.07001 R21 2.07506 -0.00008 0.00000 -0.00013 -0.00013 2.07493 R22 2.65902 -0.00200 0.00000 -0.06612 -0.06605 2.59297 R23 2.26566 0.00236 0.00000 0.02042 0.02042 2.28608 R24 2.63521 0.00269 0.00000 0.04084 0.04105 2.67626 R25 2.27506 -0.00230 0.00000 -0.00841 -0.00841 2.26665 A1 2.05861 0.00110 0.00000 0.01466 0.01406 2.07266 A2 2.11054 -0.00068 0.00000 -0.03101 -0.03082 2.07973 A3 2.09018 -0.00047 0.00000 0.00971 0.00967 2.09986 A4 1.73718 -0.00018 0.00000 0.00705 0.00746 1.74464 A5 2.07836 0.00050 0.00000 -0.00510 -0.00541 2.07295 A6 2.06586 -0.00047 0.00000 0.01091 0.01031 2.07617 A7 1.71506 -0.00056 0.00000 -0.01535 -0.01493 1.70013 A8 1.68036 0.00087 0.00000 0.00409 0.00278 1.68314 A9 2.03824 -0.00009 0.00000 -0.00384 -0.00278 2.03546 A10 1.72722 -0.00009 0.00000 -0.01320 -0.01282 1.71440 A11 2.07538 0.00007 0.00000 -0.00075 -0.00070 2.07468 A12 2.09944 -0.00002 0.00000 -0.00818 -0.00913 2.09031 A13 1.72804 -0.00047 0.00000 0.00738 0.00770 1.73574 A14 1.61042 0.00070 0.00000 0.00603 0.00514 1.61556 A15 2.03671 -0.00011 0.00000 0.00908 0.01000 2.04672 A16 2.07108 0.00086 0.00000 0.00585 0.00499 2.07607 A17 2.08749 -0.00036 0.00000 0.00836 0.00885 2.09633 A18 2.09945 -0.00052 0.00000 -0.01280 -0.01245 2.08700 A19 1.56868 0.00061 0.00000 0.03202 0.03296 1.60164 A20 1.90595 -0.00128 0.00000 -0.00128 -0.00300 1.90295 A21 1.71562 0.00054 0.00000 -0.00527 -0.00504 1.71057 A22 2.20059 0.00063 0.00000 -0.00180 -0.00257 2.19802 A23 2.07725 0.00101 0.00000 0.01121 0.01079 2.08804 A24 1.88034 -0.00149 0.00000 -0.02314 -0.02230 1.85803 A25 1.84220 -0.00038 0.00000 -0.01195 -0.01373 1.82846 A26 1.55445 0.00026 0.00000 0.03107 0.03136 1.58581 A27 1.72499 0.00043 0.00000 -0.06293 -0.06217 1.66282 A28 2.21299 0.00032 0.00000 0.00943 0.00895 2.22194 A29 1.88032 -0.00065 0.00000 0.00218 0.00164 1.88196 A30 2.10046 0.00021 0.00000 0.00457 0.00498 2.10544 A31 1.92527 0.00031 0.00000 0.01175 0.01296 1.93823 A32 1.87990 0.00008 0.00000 -0.01794 -0.01747 1.86242 A33 1.96409 -0.00060 0.00000 0.00441 0.00165 1.96574 A34 1.84109 -0.00008 0.00000 -0.00188 -0.00223 1.83886 A35 1.94192 0.00032 0.00000 0.00233 0.00271 1.94463 A36 1.90632 -0.00002 0.00000 0.00003 0.00111 1.90743 A37 1.97094 -0.00071 0.00000 -0.00513 -0.00823 1.96271 A38 1.93924 0.00008 0.00000 -0.01003 -0.00933 1.92991 A39 1.85459 0.00033 0.00000 0.01085 0.01210 1.86670 A40 1.94023 0.00066 0.00000 0.00580 0.00683 1.94706 A41 1.90534 -0.00035 0.00000 -0.00194 -0.00120 1.90414 A42 1.84693 0.00001 0.00000 0.00123 0.00078 1.84770 A43 1.86084 0.00294 0.00000 0.03841 0.03782 1.89865 A44 2.29800 -0.00262 0.00000 -0.03739 -0.03742 2.26057 A45 2.12358 -0.00029 0.00000 0.00041 0.00038 2.12396 A46 1.87109 0.00135 0.00000 0.00479 0.00447 1.87556 A47 2.28217 -0.00030 0.00000 0.01377 0.01390 2.29607 A48 2.12989 -0.00105 0.00000 -0.01848 -0.01834 2.11155 A49 1.91374 -0.00196 0.00000 -0.01521 -0.01543 1.89831 D1 -1.14490 -0.00063 0.00000 -0.00605 -0.00538 -1.15027 D2 -2.97893 -0.00001 0.00000 0.00948 0.00949 -2.96943 D3 0.64430 0.00015 0.00000 0.00609 0.00547 0.64978 D4 1.76321 -0.00091 0.00000 -0.03648 -0.03558 1.72763 D5 -0.07082 -0.00029 0.00000 -0.02095 -0.02071 -0.09153 D6 -2.73077 -0.00013 0.00000 -0.02434 -0.02473 -2.75551 D7 0.01872 -0.00014 0.00000 -0.05735 -0.05746 -0.03874 D8 2.92191 -0.00031 0.00000 -0.05255 -0.05256 2.86935 D9 -2.89221 0.00017 0.00000 -0.02164 -0.02131 -2.91352 D10 0.01098 0.00000 0.00000 -0.01684 -0.01641 -0.00543 D11 -3.05796 -0.00061 0.00000 0.07615 0.07658 -2.98138 D12 0.98192 -0.00122 0.00000 0.06427 0.06525 1.04717 D13 -0.97519 0.00056 0.00000 0.09241 0.09275 -0.88244 D14 -0.93747 -0.00030 0.00000 0.06833 0.06864 -0.86883 D15 3.10241 -0.00091 0.00000 0.05645 0.05731 -3.12346 D16 1.14530 0.00087 0.00000 0.08459 0.08481 1.23011 D17 1.12722 -0.00031 0.00000 0.06217 0.06339 1.19061 D18 -1.11608 -0.00092 0.00000 0.05029 0.05206 -1.06402 D19 -3.07319 0.00087 0.00000 0.07843 0.07956 -2.99363 D20 -0.69764 0.00075 0.00000 0.10584 0.10604 -0.59160 D21 -2.89154 0.00036 0.00000 0.11010 0.11061 -2.78093 D22 1.39067 0.00013 0.00000 0.10758 0.10765 1.49833 D23 1.12453 0.00094 0.00000 0.11919 0.11909 1.24362 D24 -1.06937 0.00055 0.00000 0.12345 0.12366 -0.94571 D25 -3.07034 0.00032 0.00000 0.12093 0.12070 -2.94964 D26 2.91462 0.00075 0.00000 0.10300 0.10293 3.01754 D27 0.72072 0.00036 0.00000 0.10726 0.10750 0.82822 D28 -1.28025 0.00013 0.00000 0.10474 0.10454 -1.17571 D29 1.10446 0.00070 0.00000 0.00682 0.00648 1.11095 D30 -1.79704 0.00085 0.00000 -0.00101 -0.00137 -1.79841 D31 2.94679 0.00012 0.00000 0.00718 0.00749 2.95428 D32 0.04528 0.00027 0.00000 -0.00065 -0.00036 0.04492 D33 -0.60534 -0.00007 0.00000 0.00973 0.01030 -0.59504 D34 2.77633 0.00008 0.00000 0.00190 0.00246 2.77879 D35 -0.98402 0.00018 0.00000 0.07477 0.07412 -0.90990 D36 3.06314 -0.00017 0.00000 0.05658 0.05675 3.11989 D37 0.95851 -0.00047 0.00000 0.05122 0.05174 1.01025 D38 -3.10229 0.00026 0.00000 0.07720 0.07635 -3.02594 D39 0.94486 -0.00010 0.00000 0.05901 0.05898 1.00384 D40 -1.15977 -0.00039 0.00000 0.05365 0.05397 -1.10580 D41 1.13042 0.00029 0.00000 0.06579 0.06404 1.19446 D42 -1.10562 -0.00006 0.00000 0.04760 0.04667 -1.05895 D43 3.07294 -0.00035 0.00000 0.04224 0.04166 3.11460 D44 2.66962 0.00007 0.00000 0.10522 0.10519 2.77481 D45 -1.61255 0.00018 0.00000 0.09918 0.09947 -1.51308 D46 0.48961 -0.00015 0.00000 0.08992 0.09028 0.57989 D47 0.89368 -0.00025 0.00000 0.11833 0.11853 1.01220 D48 2.89469 -0.00014 0.00000 0.11230 0.11281 3.00749 D49 -1.28634 -0.00047 0.00000 0.10304 0.10362 -1.18272 D50 -0.87374 -0.00008 0.00000 0.10560 0.10562 -0.76812 D51 1.12727 0.00003 0.00000 0.09956 0.09990 1.22717 D52 -3.05375 -0.00029 0.00000 0.09030 0.09071 -2.96304 D53 0.00808 0.00009 0.00000 -0.08285 -0.08190 -0.07383 D54 1.76693 0.00027 0.00000 -0.04758 -0.04781 1.71912 D55 -1.82197 0.00001 0.00000 -0.00873 -0.00829 -1.83026 D56 -1.81650 0.00000 0.00000 -0.12412 -0.12268 -1.93919 D57 -0.05765 0.00017 0.00000 -0.08885 -0.08859 -0.14624 D58 2.63663 -0.00009 0.00000 -0.05000 -0.04907 2.58756 D59 1.85417 -0.00051 0.00000 -0.09990 -0.09876 1.75541 D60 -2.67016 -0.00034 0.00000 -0.06463 -0.06467 -2.73483 D61 0.02412 -0.00060 0.00000 -0.02577 -0.02515 -0.00103 D62 1.85148 -0.00086 0.00000 0.02571 0.02505 1.87653 D63 -1.24712 -0.00184 0.00000 -0.01445 -0.01507 -1.26220 D64 -2.78237 0.00035 0.00000 0.06196 0.06265 -2.71973 D65 0.40221 -0.00064 0.00000 0.02180 0.02252 0.42473 D66 -0.12606 0.00076 0.00000 0.03614 0.03667 -0.08939 D67 3.05852 -0.00023 0.00000 -0.00403 -0.00345 3.05507 D68 -1.82439 0.00034 0.00000 0.03728 0.03812 -1.78627 D69 1.30786 0.00053 0.00000 0.04759 0.04820 1.35605 D70 0.08752 -0.00009 0.00000 0.00008 0.00012 0.08765 D71 -3.06342 0.00011 0.00000 0.01039 0.01020 -3.05322 D72 2.81610 -0.00027 0.00000 0.03749 0.03778 2.85389 D73 -0.33483 -0.00008 0.00000 0.04780 0.04786 -0.28697 D74 0.13536 -0.00020 0.00000 -0.13661 -0.13598 -0.00061 D75 2.32873 -0.00012 0.00000 -0.14940 -0.14939 2.17934 D76 -1.92347 0.00005 0.00000 -0.14571 -0.14519 -2.06866 D77 -2.03551 -0.00041 0.00000 -0.15725 -0.15656 -2.19207 D78 0.15786 -0.00033 0.00000 -0.17003 -0.16998 -0.01212 D79 2.18884 -0.00016 0.00000 -0.16634 -0.16578 2.02306 D80 2.22224 -0.00049 0.00000 -0.15632 -0.15609 2.06616 D81 -1.86758 -0.00041 0.00000 -0.16910 -0.16950 -2.03708 D82 0.16341 -0.00023 0.00000 -0.16541 -0.16530 -0.00189 D83 0.18413 -0.00100 0.00000 -0.03792 -0.03832 0.14581 D84 -2.99520 -0.00022 0.00000 -0.00394 -0.00319 -2.99838 D85 -0.17026 0.00078 0.00000 0.02483 0.02495 -0.14531 D86 2.97968 0.00060 0.00000 0.01542 0.01596 2.99564 Item Value Threshold Converged? Maximum Force 0.012275 0.000450 NO RMS Force 0.001302 0.000300 NO Maximum Displacement 0.320306 0.001800 NO RMS Displacement 0.076335 0.001200 NO Predicted change in Energy=-2.690978D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.571516 -0.198843 0.020644 2 6 0 6.940802 -0.400687 0.247404 3 6 0 5.946085 2.130433 0.347617 4 6 0 5.079505 1.081642 0.048991 5 1 0 4.981760 -1.003772 -0.410461 6 1 0 4.097748 1.298022 -0.365026 7 6 0 7.766971 0.587238 -1.521342 8 1 0 8.758841 0.212934 -1.308362 9 6 0 7.379590 1.925498 -1.516764 10 1 0 7.960476 2.774911 -1.184054 11 1 0 5.604828 3.151806 0.198970 12 1 0 7.361412 -1.386840 0.066514 13 6 0 7.077812 1.913604 1.327314 14 1 0 7.866288 2.660290 1.188848 15 1 0 6.668878 2.104399 2.329976 16 6 0 7.650430 0.463225 1.271668 17 1 0 8.731070 0.463729 1.092450 18 1 0 7.508448 -0.016830 2.248910 19 6 0 6.927985 -0.091708 -2.549325 20 6 0 6.316387 2.090947 -2.523922 21 8 0 6.009072 0.805438 -3.032546 22 8 0 6.974366 -1.232174 -2.950156 23 8 0 5.743361 3.066130 -2.923126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402535 0.000000 3 C 2.381752 2.721410 0.000000 4 C 1.372050 2.387697 1.392875 0.000000 5 H 1.087002 2.152752 3.365686 2.137663 0.000000 6 H 2.135729 3.368032 2.148749 1.087234 2.466130 7 C 2.795651 2.187924 3.031515 3.151643 3.394520 8 H 3.477766 2.470264 3.785586 4.016787 4.068530 9 C 3.185213 2.952281 2.360689 2.907588 3.943871 10 H 4.000205 3.629495 2.611348 3.561959 4.873360 11 H 3.355556 3.795705 1.087085 2.141036 4.245992 12 H 2.148760 1.087259 3.801760 3.361668 2.457028 13 C 2.904952 2.557523 1.512490 2.513862 3.990536 14 H 3.847768 3.333530 2.162313 3.399641 4.929872 15 H 3.441241 3.269022 2.110179 2.962268 4.474046 16 C 2.515011 1.516257 2.556999 2.913252 3.479000 17 H 3.401551 2.160180 3.329988 3.847668 4.297630 18 H 2.958040 2.115561 3.265981 3.456306 3.798745 19 C 2.907959 2.813774 3.780782 3.397775 3.032225 20 C 3.503254 3.778675 2.895586 3.027945 3.978094 21 O 3.243764 3.616757 3.631126 3.230519 3.347229 22 O 3.444041 3.304071 4.820767 4.235461 3.236155 23 O 4.399473 4.848190 3.407988 3.634883 4.843307 6 7 8 9 10 6 H 0.000000 7 C 3.912221 0.000000 8 H 4.877816 1.081328 0.000000 9 C 3.534221 1.393207 2.208765 0.000000 10 H 4.215765 2.221964 2.686367 1.081493 0.000000 11 H 2.454770 3.769794 4.566927 2.756330 2.757514 12 H 4.248084 2.565687 2.530291 3.671333 4.386682 13 C 3.481916 3.216991 3.558782 2.860069 2.797841 14 H 4.297929 3.413582 3.608637 2.845546 2.377536 15 H 3.811035 4.282550 4.602509 3.915933 3.803448 16 C 3.999651 2.798190 2.819180 3.160213 3.386826 17 H 4.928281 2.788664 2.414035 3.281960 3.334344 18 H 4.493815 3.827079 3.777626 4.239050 4.447853 19 C 3.835721 1.490508 2.232674 2.310682 3.338789 20 C 3.195610 2.317434 3.312115 1.473818 2.228471 21 O 3.318352 2.328423 3.299258 2.330332 3.332225 22 O 4.621658 2.445402 2.822796 3.491377 4.488682 23 O 3.518256 3.493552 4.454359 2.440520 2.832804 11 12 13 14 15 11 H 0.000000 12 H 4.868515 0.000000 13 C 2.230692 3.544430 0.000000 14 H 2.517071 4.230106 1.094717 0.000000 15 H 2.602009 4.218011 1.099527 1.744986 0.000000 16 C 3.544522 2.226807 1.560316 2.209195 2.185615 17 H 4.218703 2.520538 2.211462 2.362630 2.911341 18 H 4.226852 2.580969 2.182055 2.901508 2.282775 19 C 4.452444 2.950905 4.367157 4.735805 5.357014 20 C 3.007637 4.460655 3.929789 4.063374 4.866699 21 O 4.013920 4.029774 4.623702 4.970905 5.556913 22 O 5.568834 3.045329 5.310685 5.751361 6.253466 23 O 3.126343 5.602230 4.601665 4.645413 5.420018 16 17 18 19 20 16 C 0.000000 17 H 1.095400 0.000000 18 H 1.098005 1.750184 0.000000 19 C 3.928087 4.101481 4.833799 0.000000 20 C 4.340006 4.642917 5.351978 2.266866 0.000000 21 O 4.619245 4.953951 5.551399 1.372143 1.416218 22 O 4.599483 4.722791 5.365874 1.209743 3.414344 23 O 5.292289 5.641254 6.274563 3.393376 1.199460 21 22 23 21 O 0.000000 22 O 2.256201 0.000000 23 O 2.278882 4.471188 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 -0.921087 0.783853 1.401641 2 6 0 -1.289223 1.360593 0.177324 3 6 0 -1.311165 -1.350043 0.418246 4 6 0 -0.911150 -0.583836 1.510498 5 1 0 -0.421282 1.397195 2.147014 6 1 0 -0.397974 -1.061127 2.341714 7 6 0 0.371346 0.681894 -1.075229 8 1 0 0.058715 1.317427 -1.892315 9 6 0 0.393221 -0.711107 -1.084977 10 1 0 -0.008293 -1.367684 -1.844794 11 1 0 -1.138368 -2.423119 0.438377 12 1 0 -1.143130 2.428831 0.037120 13 6 0 -2.402674 -0.840970 -0.496673 14 1 0 -2.356528 -1.331023 -1.474490 15 1 0 -3.358464 -1.159374 -0.056167 16 6 0 -2.392147 0.712984 -0.637046 17 1 0 -2.328272 1.021949 -1.686027 18 1 0 -3.343606 1.113924 -0.263431 19 6 0 1.489641 1.115592 -0.190392 20 6 0 1.505344 -1.150975 -0.223677 21 8 0 2.057576 0.004670 0.380639 22 8 0 1.895696 2.230172 0.046905 23 8 0 1.952299 -2.240455 0.004294 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2279915 0.8524939 0.6527164 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 815.0018917205 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= 8.03D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.013333 -0.002555 0.002878 Ang= 1.59 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. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.681694781 A.U. after 14 cycles NFock= 14 Conv=0.42D-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 0.012199568 -0.025248946 -0.000815802 2 6 -0.000485344 0.001549416 -0.001904269 3 6 0.001179711 0.000307278 -0.002002437 4 6 -0.008417140 0.024484156 0.000805234 5 1 -0.000352481 0.000253161 0.000040554 6 1 -0.000051312 -0.000045152 0.000220921 7 6 -0.004342383 -0.002425849 -0.001500289 8 1 0.000307005 -0.000986682 0.001206163 9 6 -0.004455518 0.001845599 0.001725054 10 1 -0.000343424 0.000048640 -0.000462203 11 1 0.000734550 0.000345833 0.000098128 12 1 -0.000681103 -0.000429070 0.000882914 13 6 -0.000250979 -0.000271065 0.001204005 14 1 -0.000089623 0.000080117 -0.000810762 15 1 0.000410111 -0.000462644 -0.000220033 16 6 -0.001102529 -0.000005823 0.000485157 17 1 -0.000121921 0.000483403 -0.000127142 18 1 0.000427514 0.000058893 -0.000094400 19 6 0.008854377 -0.018304557 -0.003990210 20 6 -0.000703632 -0.000493764 -0.000272864 21 8 -0.002366966 0.009614151 0.002069327 22 8 0.000480618 0.007332083 0.003998913 23 8 -0.000829099 0.002270824 -0.000535959 ------------------------------------------------------------------- Cartesian Forces: Max 0.025248946 RMS 0.005570856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023246845 RMS 0.002390487 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 10 11 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04431 -0.00337 0.00201 0.00620 0.00797 Eigenvalues --- 0.00832 0.01278 0.01355 0.01490 0.01834 Eigenvalues --- 0.01909 0.02381 0.02425 0.02489 0.02743 Eigenvalues --- 0.03112 0.03365 0.03991 0.04078 0.04194 Eigenvalues --- 0.04209 0.04492 0.04545 0.05229 0.06520 Eigenvalues --- 0.06916 0.06935 0.07744 0.08007 0.08041 Eigenvalues --- 0.08881 0.09104 0.09718 0.10113 0.11232 Eigenvalues --- 0.11294 0.14126 0.15297 0.17942 0.19405 Eigenvalues --- 0.22150 0.23103 0.24958 0.27467 0.27897 Eigenvalues --- 0.28588 0.28802 0.28856 0.28962 0.29158 Eigenvalues --- 0.29453 0.29523 0.29656 0.29806 0.29900 Eigenvalues --- 0.30648 0.31710 0.32747 0.34446 0.39545 Eigenvalues --- 0.59315 0.63939 0.66317 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D55 D3 1 0.55434 0.54224 -0.15436 0.13462 -0.13403 D34 D33 D46 D6 D73 1 0.13281 0.13144 -0.13019 -0.12769 0.12154 RFO step: Lambda0=9.912896775D-06 Lambda=-4.78497839D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07060373 RMS(Int)= 0.00281257 Iteration 2 RMS(Cart)= 0.00310010 RMS(Int)= 0.00072760 Iteration 3 RMS(Cart)= 0.00000749 RMS(Int)= 0.00072756 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00072756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65041 -0.00387 0.00000 -0.01552 -0.01549 2.63492 R2 2.59280 0.02325 0.00000 0.14737 0.14726 2.74006 R3 2.05414 -0.00001 0.00000 -0.00326 -0.00326 2.05088 R4 4.13458 -0.00083 0.00000 -0.12649 -0.12669 4.00789 R5 2.05462 -0.00002 0.00000 0.00125 0.00125 2.05587 R6 2.86531 0.00084 0.00000 0.00530 0.00591 2.87122 R7 2.63215 -0.00207 0.00000 -0.02802 -0.02812 2.60403 R8 4.46105 -0.00236 0.00000 0.06322 0.06297 4.52403 R9 2.05429 0.00008 0.00000 0.00107 0.00107 2.05536 R10 2.85819 0.00043 0.00000 -0.00146 -0.00135 2.85685 R11 2.05457 -0.00005 0.00000 -0.00290 -0.00290 2.05167 R12 2.04341 0.00086 0.00000 0.00605 0.00605 2.04946 R13 2.63278 0.00547 0.00000 0.00487 0.00456 2.63734 R14 2.81665 -0.00199 0.00000 0.01474 0.01488 2.83153 R15 2.04373 -0.00029 0.00000 -0.00498 -0.00498 2.03874 R16 2.78511 -0.00130 0.00000 -0.01403 -0.01383 2.77128 R17 2.06872 0.00009 0.00000 -0.00033 -0.00033 2.06839 R18 2.07781 -0.00043 0.00000 -0.00240 -0.00240 2.07540 R19 2.94857 0.00119 0.00000 -0.00353 -0.00264 2.94593 R20 2.07001 -0.00010 0.00000 0.00019 0.00019 2.07020 R21 2.07493 -0.00016 0.00000 -0.00447 -0.00447 2.07046 R22 2.59297 0.00956 0.00000 0.06571 0.06530 2.65827 R23 2.28608 -0.00822 0.00000 -0.03704 -0.03704 2.24905 R24 2.67626 -0.00124 0.00000 -0.00598 -0.00646 2.66980 R25 2.26665 0.00242 0.00000 0.00366 0.00366 2.27031 A1 2.07266 -0.00216 0.00000 -0.02364 -0.02396 2.04870 A2 2.07973 0.00148 0.00000 0.02334 0.02264 2.10237 A3 2.09986 0.00070 0.00000 -0.01260 -0.01296 2.08690 A4 1.74464 0.00061 0.00000 0.02090 0.02108 1.76572 A5 2.07295 -0.00091 0.00000 -0.00865 -0.00891 2.06404 A6 2.07617 0.00039 0.00000 0.00753 0.00679 2.08296 A7 1.70013 0.00085 0.00000 -0.00277 -0.00230 1.69783 A8 1.68314 -0.00131 0.00000 0.01336 0.01257 1.69570 A9 2.03546 0.00046 0.00000 -0.01383 -0.01339 2.02207 A10 1.71440 0.00049 0.00000 0.00939 0.00969 1.72409 A11 2.07468 -0.00022 0.00000 0.01293 0.01274 2.08742 A12 2.09031 0.00005 0.00000 -0.00152 -0.00185 2.08846 A13 1.73574 0.00037 0.00000 -0.00710 -0.00686 1.72888 A14 1.61556 -0.00107 0.00000 -0.00915 -0.01012 1.60544 A15 2.04672 0.00026 0.00000 -0.00911 -0.00849 2.03822 A16 2.07607 -0.00188 0.00000 -0.02016 -0.02039 2.05568 A17 2.09633 0.00091 0.00000 -0.00893 -0.00907 2.08726 A18 2.08700 0.00096 0.00000 0.02173 0.02149 2.10849 A19 1.60164 -0.00071 0.00000 0.04907 0.05045 1.65209 A20 1.90295 0.00024 0.00000 0.01789 0.01603 1.91898 A21 1.71057 0.00056 0.00000 0.02046 0.02126 1.73183 A22 2.19802 -0.00079 0.00000 -0.00972 -0.01242 2.18560 A23 2.08804 -0.00082 0.00000 -0.03246 -0.03452 2.05352 A24 1.85803 0.00157 0.00000 -0.00912 -0.00887 1.84916 A25 1.82846 0.00134 0.00000 -0.01400 -0.01513 1.81334 A26 1.58581 -0.00107 0.00000 -0.05061 -0.04955 1.53626 A27 1.66282 -0.00010 0.00000 -0.04571 -0.04462 1.61820 A28 2.22194 -0.00102 0.00000 0.01842 0.01546 2.23741 A29 1.88196 0.00146 0.00000 0.02636 0.02605 1.90801 A30 2.10544 -0.00049 0.00000 0.00011 -0.00370 2.10174 A31 1.93823 -0.00103 0.00000 0.00049 0.00063 1.93886 A32 1.86242 -0.00002 0.00000 -0.00566 -0.00502 1.85740 A33 1.96574 0.00160 0.00000 0.00800 0.00670 1.97244 A34 1.83886 0.00045 0.00000 -0.00124 -0.00144 1.83742 A35 1.94463 -0.00069 0.00000 0.00406 0.00447 1.94910 A36 1.90743 -0.00036 0.00000 -0.00699 -0.00664 1.90079 A37 1.96271 0.00193 0.00000 0.00286 0.00214 1.96485 A38 1.92991 -0.00054 0.00000 -0.01193 -0.01145 1.91846 A39 1.86670 -0.00038 0.00000 0.01311 0.01304 1.87974 A40 1.94706 -0.00131 0.00000 -0.00530 -0.00552 1.94154 A41 1.90414 -0.00003 0.00000 -0.00139 -0.00087 1.90327 A42 1.84770 0.00027 0.00000 0.00371 0.00365 1.85135 A43 1.89865 -0.00489 0.00000 -0.01515 -0.01509 1.88357 A44 2.26057 0.00076 0.00000 -0.01488 -0.01511 2.24546 A45 2.12396 0.00414 0.00000 0.02995 0.02965 2.15360 A46 1.87556 -0.00211 0.00000 -0.00506 -0.00494 1.87062 A47 2.29607 0.00047 0.00000 -0.00080 -0.00109 2.29499 A48 2.11155 0.00164 0.00000 0.00584 0.00557 2.11713 A49 1.89831 0.00386 0.00000 0.00170 0.00156 1.89987 D1 -1.15027 0.00041 0.00000 0.00105 0.00140 -1.14887 D2 -2.96943 -0.00068 0.00000 -0.00567 -0.00575 -2.97518 D3 0.64978 -0.00065 0.00000 0.03193 0.03173 0.68151 D4 1.72763 0.00058 0.00000 -0.05477 -0.05471 1.67291 D5 -0.09153 -0.00051 0.00000 -0.06149 -0.06187 -0.15340 D6 -2.75551 -0.00048 0.00000 -0.02389 -0.02438 -2.77989 D7 -0.03874 0.00011 0.00000 -0.04196 -0.04177 -0.08051 D8 2.86935 0.00019 0.00000 -0.07463 -0.07402 2.79532 D9 -2.91352 -0.00018 0.00000 0.00898 0.00828 -2.90524 D10 -0.00543 -0.00010 0.00000 -0.02369 -0.02397 -0.02941 D11 -2.98138 0.00067 0.00000 0.11206 0.11202 -2.86936 D12 1.04717 0.00179 0.00000 0.09399 0.09454 1.14171 D13 -0.88244 -0.00022 0.00000 0.09034 0.09031 -0.79212 D14 -0.86883 0.00011 0.00000 0.10760 0.10751 -0.76132 D15 -3.12346 0.00123 0.00000 0.08953 0.09003 -3.03344 D16 1.23011 -0.00078 0.00000 0.08588 0.08580 1.31591 D17 1.19061 0.00047 0.00000 0.09561 0.09589 1.28650 D18 -1.06402 0.00160 0.00000 0.07754 0.07841 -0.98561 D19 -2.99363 -0.00042 0.00000 0.07389 0.07419 -2.91945 D20 -0.59160 -0.00088 0.00000 0.02335 0.02284 -0.56876 D21 -2.78093 -0.00019 0.00000 0.03742 0.03726 -2.74367 D22 1.49833 -0.00002 0.00000 0.03185 0.03165 1.52997 D23 1.24362 -0.00085 0.00000 0.05796 0.05739 1.30101 D24 -0.94571 -0.00016 0.00000 0.07203 0.07181 -0.87390 D25 -2.94964 0.00001 0.00000 0.06645 0.06620 -2.88344 D26 3.01754 -0.00048 0.00000 0.05893 0.05842 3.07596 D27 0.82822 0.00021 0.00000 0.07300 0.07284 0.90106 D28 -1.17571 0.00037 0.00000 0.06743 0.06722 -1.10849 D29 1.11095 -0.00050 0.00000 -0.01463 -0.01536 1.09558 D30 -1.79841 -0.00058 0.00000 0.02200 0.02155 -1.77686 D31 2.95428 0.00016 0.00000 -0.01333 -0.01349 2.94079 D32 0.04492 0.00008 0.00000 0.02330 0.02342 0.06834 D33 -0.59504 0.00045 0.00000 -0.00916 -0.00884 -0.60388 D34 2.77879 0.00037 0.00000 0.02747 0.02808 2.80687 D35 -0.90990 -0.00153 0.00000 0.05800 0.05708 -0.85281 D36 3.11989 -0.00038 0.00000 0.05955 0.05968 -3.10362 D37 1.01025 0.00024 0.00000 0.06865 0.06846 1.07871 D38 -3.02594 -0.00153 0.00000 0.04370 0.04285 -2.98310 D39 1.00384 -0.00039 0.00000 0.04525 0.04544 1.04928 D40 -1.10580 0.00024 0.00000 0.05435 0.05423 -1.05157 D41 1.19446 -0.00162 0.00000 0.05596 0.05450 1.24896 D42 -1.05895 -0.00047 0.00000 0.05751 0.05710 -1.00185 D43 3.11460 0.00015 0.00000 0.06661 0.06588 -3.10270 D44 2.77481 0.00007 0.00000 0.09234 0.09202 2.86683 D45 -1.51308 0.00007 0.00000 0.08796 0.08784 -1.42524 D46 0.57989 0.00056 0.00000 0.08035 0.08028 0.66017 D47 1.01220 0.00013 0.00000 0.08707 0.08701 1.09921 D48 3.00749 0.00013 0.00000 0.08269 0.08283 3.09032 D49 -1.18272 0.00062 0.00000 0.07508 0.07527 -1.10745 D50 -0.76812 0.00025 0.00000 0.10146 0.10136 -0.66676 D51 1.22717 0.00025 0.00000 0.09708 0.09718 1.32435 D52 -2.96304 0.00074 0.00000 0.08947 0.08962 -2.87342 D53 -0.07383 0.00007 0.00000 -0.08338 -0.08360 -0.15742 D54 1.71912 -0.00068 0.00000 -0.15446 -0.15579 1.56333 D55 -1.83026 -0.00081 0.00000 -0.03645 -0.03687 -1.86713 D56 -1.93919 0.00128 0.00000 -0.16014 -0.15950 -2.09868 D57 -0.14624 0.00053 0.00000 -0.23122 -0.23169 -0.37793 D58 2.58756 0.00040 0.00000 -0.11321 -0.11277 2.47479 D59 1.75541 0.00148 0.00000 -0.05713 -0.05706 1.69835 D60 -2.73483 0.00073 0.00000 -0.12821 -0.12925 -2.86408 D61 -0.00103 0.00060 0.00000 -0.01020 -0.01033 -0.01136 D62 1.87653 0.00039 0.00000 0.02987 0.02844 1.90497 D63 -1.26220 0.00093 0.00000 0.06204 0.06090 -1.20130 D64 -2.71973 -0.00027 0.00000 0.09255 0.09128 -2.62845 D65 0.42473 0.00026 0.00000 0.12471 0.12373 0.54846 D66 -0.08939 -0.00051 0.00000 0.00534 0.00557 -0.08382 D67 3.05507 0.00002 0.00000 0.03750 0.03803 3.09310 D68 -1.78627 -0.00174 0.00000 0.04087 0.04250 -1.74377 D69 1.35605 -0.00127 0.00000 0.07300 0.07447 1.43052 D70 0.08765 -0.00005 0.00000 0.01438 0.01425 0.10190 D71 -3.05322 0.00042 0.00000 0.04651 0.04622 -3.00700 D72 2.85389 -0.00036 0.00000 0.12752 0.12696 2.98085 D73 -0.28697 0.00011 0.00000 0.15964 0.15893 -0.12804 D74 -0.00061 -0.00012 0.00000 -0.07603 -0.07646 -0.07707 D75 2.17934 -0.00037 0.00000 -0.09380 -0.09423 2.08510 D76 -2.06866 -0.00082 0.00000 -0.09322 -0.09353 -2.16219 D77 -2.19207 0.00055 0.00000 -0.08615 -0.08620 -2.27827 D78 -0.01212 0.00030 0.00000 -0.10392 -0.10397 -0.11609 D79 2.02306 -0.00016 0.00000 -0.10334 -0.10327 1.91980 D80 2.06616 0.00062 0.00000 -0.08274 -0.08299 1.98317 D81 -2.03708 0.00037 0.00000 -0.10052 -0.10076 -2.13784 D82 -0.00189 -0.00009 0.00000 -0.09994 -0.10006 -0.10195 D83 0.14581 0.00083 0.00000 0.00400 0.00351 0.14932 D84 -2.99838 0.00034 0.00000 -0.02524 -0.02693 -3.02531 D85 -0.14531 -0.00058 0.00000 -0.01035 -0.00983 -0.15514 D86 2.99564 -0.00099 0.00000 -0.03840 -0.03785 2.95779 Item Value Threshold Converged? Maximum Force 0.023247 0.000450 NO RMS Force 0.002390 0.000300 NO Maximum Displacement 0.310882 0.001800 NO RMS Displacement 0.070387 0.001200 NO Predicted change in Energy=-3.811125D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.607398 -0.258789 0.037218 2 6 0 6.980468 -0.392390 0.239726 3 6 0 5.915204 2.125553 0.327211 4 6 0 5.061322 1.084427 0.034285 5 1 0 5.033865 -1.071050 -0.397665 6 1 0 4.096267 1.269818 -0.427277 7 6 0 7.745421 0.527582 -1.511460 8 1 0 8.743322 0.118532 -1.397111 9 6 0 7.427787 1.886573 -1.512971 10 1 0 7.997810 2.705324 -1.102296 11 1 0 5.593414 3.149708 0.152460 12 1 0 7.430548 -1.371308 0.088991 13 6 0 7.024777 1.922501 1.333735 14 1 0 7.773416 2.717601 1.260367 15 1 0 6.569942 2.043981 2.325971 16 6 0 7.675852 0.508763 1.246150 17 1 0 8.743504 0.577386 1.010489 18 1 0 7.612161 0.024354 2.226824 19 6 0 6.846094 -0.106573 -2.528423 20 6 0 6.374348 2.137542 -2.501862 21 8 0 5.964755 0.881742 -3.003055 22 8 0 6.809855 -1.241851 -2.883774 23 8 0 5.896102 3.159966 -2.913310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394338 0.000000 3 C 2.421555 2.735412 0.000000 4 C 1.449978 2.430291 1.377993 0.000000 5 H 1.085279 2.157801 3.394183 2.198503 0.000000 6 H 2.199071 3.395062 2.147107 1.085699 2.521831 7 C 2.754619 2.120885 3.046953 3.147028 3.338966 8 H 3.468961 2.459254 3.872941 4.066813 4.021699 9 C 3.212395 2.909591 2.394012 2.938979 3.965137 10 H 3.974736 3.525881 2.591693 3.541480 4.852059 11 H 3.410474 3.804996 1.087649 2.135995 4.293080 12 H 2.136412 1.087922 3.818515 3.412750 2.463956 13 C 2.906535 2.560770 1.511778 2.499219 3.990341 14 H 3.878998 3.367866 2.162002 3.394995 4.960653 15 H 3.386389 3.233706 2.104846 2.906631 4.413744 16 C 2.515781 1.519384 2.560926 2.938668 3.489703 17 H 3.388452 2.154724 3.295903 3.842984 4.296703 18 H 2.982218 2.126328 3.302004 3.526721 3.838680 19 C 2.853077 2.786107 3.742137 3.342358 2.958803 20 C 3.574569 3.779450 2.866114 3.043868 4.064432 21 O 3.266769 3.629148 3.555306 3.175328 3.386446 22 O 3.308248 3.241442 4.738168 4.121165 3.060074 23 O 4.525135 4.872034 3.401669 3.700410 4.997341 6 7 8 9 10 6 H 0.000000 7 C 3.878491 0.000000 8 H 4.884788 1.084530 0.000000 9 C 3.557829 1.395619 2.206814 0.000000 10 H 4.211693 2.230174 2.708173 1.078857 0.000000 11 H 2.472151 3.778268 4.638008 2.781024 2.748274 12 H 4.284801 2.503272 2.480221 3.630439 4.284843 13 C 3.478984 3.249656 3.696650 2.875317 2.737490 14 H 4.297167 3.532703 3.841623 2.915729 2.373327 15 H 3.781372 4.290349 4.721469 3.936770 3.772161 16 C 4.024052 2.758552 2.877256 3.093970 3.231677 17 H 4.913598 2.712725 2.450936 3.132561 3.089991 18 H 4.577876 3.774356 3.797538 4.181857 4.291779 19 C 3.724354 1.498384 2.220363 2.311307 3.356643 20 C 3.201015 2.335103 3.302865 1.466500 2.217383 21 O 3.205696 2.349692 3.298784 2.317434 3.327409 22 O 4.439191 2.426813 2.792688 3.471020 4.490556 23 O 3.604500 3.509217 4.433491 2.434858 2.811342 11 12 13 14 15 11 H 0.000000 12 H 4.880439 0.000000 13 C 2.224916 3.544463 0.000000 14 H 2.483261 4.267184 1.094544 0.000000 15 H 2.626860 4.172400 1.098255 1.742878 0.000000 16 C 3.536566 2.221229 1.558918 2.211037 2.178518 17 H 4.156456 2.523969 2.206320 2.363055 2.933559 18 H 4.259832 2.559529 2.178438 2.865941 2.274850 19 C 4.399966 2.965130 4.366387 4.815684 5.316604 20 C 2.946143 4.487773 3.896294 4.055641 4.832699 21 O 3.903696 4.097015 4.584166 4.981807 5.487766 22 O 5.475787 3.039630 5.276998 5.812023 6.164065 23 O 3.080693 5.648077 4.565372 4.597780 5.399032 16 17 18 19 20 16 C 0.000000 17 H 1.095502 0.000000 18 H 1.095642 1.750786 0.000000 19 C 3.913379 4.073311 4.818337 0.000000 20 C 4.288872 4.514820 5.325243 2.293317 0.000000 21 O 4.595945 4.891075 5.549838 1.406698 1.412797 22 O 4.568465 4.713163 5.325898 1.190145 3.428677 23 O 5.243805 5.493052 6.260823 3.423579 1.201398 21 22 23 21 O 0.000000 22 O 2.288683 0.000000 23 O 2.281024 4.495754 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 -0.952069 0.920220 1.331154 2 6 0 -1.312327 1.346089 0.053254 3 6 0 -1.243880 -1.346478 0.530620 4 6 0 -0.868827 -0.509337 1.558916 5 1 0 -0.465106 1.601749 2.021238 6 1 0 -0.297312 -0.885537 2.401878 7 6 0 0.351676 0.685983 -1.084070 8 1 0 0.118336 1.300755 -1.946515 9 6 0 0.407538 -0.708514 -1.080936 10 1 0 -0.054892 -1.396212 -1.771706 11 1 0 -1.019885 -2.408928 0.593923 12 1 0 -1.227112 2.405327 -0.179827 13 6 0 -2.373513 -0.942088 -0.389093 14 1 0 -2.375910 -1.548644 -1.300198 15 1 0 -3.305402 -1.199159 0.132119 16 6 0 -2.379804 0.582880 -0.712599 17 1 0 -2.267149 0.761033 -1.787632 18 1 0 -3.353038 1.003148 -0.435790 19 6 0 1.456520 1.144330 -0.181633 20 6 0 1.513855 -1.147872 -0.224403 21 8 0 2.042039 0.004675 0.399018 22 8 0 1.798646 2.256331 0.069059 23 8 0 1.990873 -2.234108 -0.034921 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2150089 0.8654753 0.6578281 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 815.4721086511 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= 8.38D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999769 0.018556 -0.000790 -0.010813 Ang= 2.46 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. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.679004193 A.U. after 14 cycles NFock= 14 Conv=0.60D-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 -0.013362081 0.030938758 -0.001384073 2 6 0.002650531 -0.001444958 0.002352364 3 6 0.002630666 0.004195068 0.002664879 4 6 0.010884169 -0.032608881 -0.002680180 5 1 -0.000755372 -0.000070506 0.000460523 6 1 -0.000810772 -0.000893417 0.000800240 7 6 -0.004782485 0.003178094 -0.008933524 8 1 -0.001169278 -0.000666469 0.004948554 9 6 -0.003192234 0.002161972 0.005292974 10 1 0.003318994 0.000624304 -0.002255537 11 1 -0.000141374 -0.000203379 -0.000367442 12 1 -0.000672999 -0.000580746 0.000977700 13 6 0.000219824 -0.000841347 0.001811251 14 1 0.000546217 -0.000513204 -0.001177030 15 1 -0.000068604 0.000086804 0.000329675 16 6 0.000069744 0.001758100 -0.001285243 17 1 0.000058041 0.000295742 0.000373594 18 1 0.000077854 -0.000890838 0.000364464 19 6 0.002112813 0.021006214 0.006154653 20 6 0.001685123 -0.004372477 -0.002522699 21 8 0.005730487 -0.006344145 0.002638211 22 8 -0.003471893 -0.015807012 -0.009564070 23 8 -0.001557371 0.000992324 0.001000714 ------------------------------------------------------------------- Cartesian Forces: Max 0.032608881 RMS 0.007160671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028481791 RMS 0.003075603 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 --- -0.04500 -0.00631 0.00238 0.00624 0.00798 Eigenvalues --- 0.01176 0.01308 0.01439 0.01532 0.01870 Eigenvalues --- 0.01912 0.02385 0.02433 0.02485 0.02747 Eigenvalues --- 0.03111 0.03356 0.03957 0.04079 0.04196 Eigenvalues --- 0.04204 0.04489 0.04538 0.05204 0.06514 Eigenvalues --- 0.06863 0.06920 0.07602 0.07773 0.08039 Eigenvalues --- 0.08788 0.09066 0.09744 0.10078 0.11240 Eigenvalues --- 0.11306 0.14106 0.15290 0.17951 0.19802 Eigenvalues --- 0.22566 0.23220 0.26106 0.27631 0.27906 Eigenvalues --- 0.28587 0.28801 0.28924 0.29012 0.29154 Eigenvalues --- 0.29452 0.29529 0.29656 0.29827 0.29990 Eigenvalues --- 0.30629 0.31846 0.33032 0.34424 0.39545 Eigenvalues --- 0.59723 0.64026 0.66298 Eigenvectors required to have negative eigenvalues: R4 R8 D55 D46 D3 1 0.56894 0.51657 0.14504 -0.14243 -0.13593 D58 D60 D33 D34 A21 1 0.13322 -0.13090 0.12799 0.12602 -0.12329 RFO step: Lambda0=4.776206308D-04 Lambda=-8.54720815D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.841 Iteration 1 RMS(Cart)= 0.07407735 RMS(Int)= 0.00247735 Iteration 2 RMS(Cart)= 0.00321149 RMS(Int)= 0.00083517 Iteration 3 RMS(Cart)= 0.00000477 RMS(Int)= 0.00083516 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63492 0.00384 0.00000 -0.00770 -0.00771 2.62720 R2 2.74006 -0.02848 0.00000 -0.10157 -0.10193 2.63813 R3 2.05088 0.00027 0.00000 0.00352 0.00352 2.05440 R4 4.00789 0.00152 0.00000 0.09608 0.09635 4.10424 R5 2.05587 0.00011 0.00000 0.00093 0.00093 2.05680 R6 2.87122 -0.00052 0.00000 -0.00039 -0.00123 2.86999 R7 2.60403 0.00622 0.00000 0.00296 0.00262 2.60665 R8 4.52403 -0.00015 0.00000 0.17200 0.17144 4.69547 R9 2.05536 -0.00010 0.00000 -0.00134 -0.00134 2.05402 R10 2.85685 -0.00026 0.00000 0.00010 0.00135 2.85820 R11 2.05167 0.00022 0.00000 0.00304 0.00304 2.05471 R12 2.04946 -0.00031 0.00000 0.00138 0.00138 2.05084 R13 2.63734 -0.00098 0.00000 -0.01000 -0.01012 2.62721 R14 2.83153 0.00005 0.00000 -0.01761 -0.01774 2.81379 R15 2.03874 0.00137 0.00000 0.00293 0.00293 2.04167 R16 2.77128 -0.00046 0.00000 -0.00788 -0.00788 2.76341 R17 2.06839 0.00008 0.00000 -0.00009 -0.00009 2.06830 R18 2.07540 0.00033 0.00000 0.00214 0.00214 2.07754 R19 2.94593 -0.00324 0.00000 0.00327 0.00391 2.94984 R20 2.07020 0.00001 0.00000 0.00095 0.00095 2.07115 R21 2.07046 0.00071 0.00000 0.00441 0.00441 2.07487 R22 2.65827 -0.00917 0.00000 -0.06054 -0.06047 2.59780 R23 2.24905 0.01804 0.00000 0.04286 0.04286 2.29191 R24 2.66980 -0.00192 0.00000 -0.00218 -0.00188 2.66792 R25 2.27031 0.00113 0.00000 0.00516 0.00516 2.27548 A1 2.04870 0.00271 0.00000 0.02240 0.02189 2.07059 A2 2.10237 -0.00067 0.00000 -0.00920 -0.00904 2.09333 A3 2.08690 -0.00178 0.00000 -0.01231 -0.01200 2.07489 A4 1.76572 -0.00089 0.00000 -0.02683 -0.02598 1.73974 A5 2.06404 0.00114 0.00000 -0.00052 -0.00062 2.06343 A6 2.08296 -0.00043 0.00000 0.02104 0.01952 2.10248 A7 1.69783 -0.00022 0.00000 0.03894 0.03916 1.73699 A8 1.69570 0.00144 0.00000 -0.02985 -0.03066 1.66504 A9 2.02207 -0.00087 0.00000 -0.01139 -0.00985 2.01222 A10 1.72409 -0.00070 0.00000 -0.01803 -0.01813 1.70596 A11 2.08742 0.00129 0.00000 0.01167 0.01118 2.09860 A12 2.08846 -0.00102 0.00000 -0.00151 -0.00267 2.08579 A13 1.72888 -0.00102 0.00000 -0.01391 -0.01308 1.71580 A14 1.60544 0.00173 0.00000 -0.02638 -0.02705 1.57839 A15 2.03822 -0.00029 0.00000 0.01262 0.01239 2.05062 A16 2.05568 0.00239 0.00000 0.02133 0.02033 2.07601 A17 2.08726 -0.00199 0.00000 -0.01177 -0.01161 2.07565 A18 2.10849 -0.00014 0.00000 -0.00165 -0.00135 2.10715 A19 1.65209 -0.00134 0.00000 -0.09096 -0.08980 1.56229 A20 1.91898 -0.00114 0.00000 -0.00779 -0.01076 1.90822 A21 1.73183 0.00210 0.00000 0.10118 0.10064 1.83247 A22 2.18560 0.00088 0.00000 0.00289 -0.00004 2.18556 A23 2.05352 -0.00068 0.00000 -0.00736 -0.00498 2.04854 A24 1.84916 0.00021 0.00000 0.01473 0.01467 1.86383 A25 1.81334 -0.00167 0.00000 -0.02175 -0.02289 1.79045 A26 1.53626 0.00050 0.00000 -0.01677 -0.01733 1.51893 A27 1.61820 0.00231 0.00000 0.00389 0.00503 1.62323 A28 2.23741 0.00148 0.00000 -0.00105 -0.00170 2.23570 A29 1.90801 -0.00245 0.00000 -0.01584 -0.01606 1.89196 A30 2.10174 0.00072 0.00000 0.02845 0.02854 2.13028 A31 1.93886 0.00058 0.00000 0.00161 0.00241 1.94127 A32 1.85740 0.00057 0.00000 -0.00258 -0.00260 1.85480 A33 1.97244 -0.00181 0.00000 -0.00453 -0.00579 1.96665 A34 1.83742 0.00007 0.00000 0.00536 0.00517 1.84259 A35 1.94910 0.00085 0.00000 0.00045 0.00045 1.94955 A36 1.90079 -0.00015 0.00000 0.00023 0.00096 1.90175 A37 1.96485 -0.00139 0.00000 -0.00052 -0.00385 1.96100 A38 1.91846 0.00066 0.00000 0.00487 0.00560 1.92406 A39 1.87974 0.00010 0.00000 -0.00547 -0.00411 1.87563 A40 1.94154 0.00102 0.00000 0.00425 0.00527 1.94681 A41 1.90327 -0.00006 0.00000 0.00693 0.00786 1.91113 A42 1.85135 -0.00030 0.00000 -0.01100 -0.01152 1.83984 A43 1.88357 0.00053 0.00000 -0.00989 -0.01019 1.87338 A44 2.24546 0.00550 0.00000 0.04023 0.04037 2.28584 A45 2.15360 -0.00603 0.00000 -0.03030 -0.03013 2.12347 A46 1.87062 0.00048 0.00000 -0.00919 -0.00930 1.86133 A47 2.29499 -0.00043 0.00000 0.00587 0.00592 2.30090 A48 2.11713 -0.00004 0.00000 0.00322 0.00328 2.12041 A49 1.89987 0.00129 0.00000 0.01980 0.01981 1.91968 D1 -1.14887 -0.00074 0.00000 -0.00861 -0.00794 -1.15681 D2 -2.97518 -0.00034 0.00000 -0.03834 -0.03833 -3.01351 D3 0.68151 0.00027 0.00000 -0.05401 -0.05484 0.62667 D4 1.67291 -0.00017 0.00000 -0.00767 -0.00710 1.66582 D5 -0.15340 0.00023 0.00000 -0.03740 -0.03748 -0.19088 D6 -2.77989 0.00084 0.00000 -0.05307 -0.05400 -2.83389 D7 -0.08051 -0.00010 0.00000 -0.03809 -0.03839 -0.11890 D8 2.79532 0.00097 0.00000 -0.00587 -0.00621 2.78911 D9 -2.90524 -0.00086 0.00000 -0.03954 -0.03970 -2.94494 D10 -0.02941 0.00020 0.00000 -0.00731 -0.00752 -0.03693 D11 -2.86936 -0.00135 0.00000 0.03150 0.03399 -2.83537 D12 1.14171 -0.00116 0.00000 0.08089 0.08142 1.22314 D13 -0.79212 -0.00198 0.00000 0.02146 0.02105 -0.77107 D14 -0.76132 -0.00046 0.00000 0.03572 0.03786 -0.72346 D15 -3.03344 -0.00026 0.00000 0.08512 0.08530 -2.94814 D16 1.31591 -0.00109 0.00000 0.02568 0.02493 1.34084 D17 1.28650 -0.00110 0.00000 0.02584 0.02870 1.31520 D18 -0.98561 -0.00090 0.00000 0.07524 0.07613 -0.90948 D19 -2.91945 -0.00173 0.00000 0.01580 0.01576 -2.90368 D20 -0.56876 0.00143 0.00000 0.13441 0.13447 -0.43429 D21 -2.74367 0.00062 0.00000 0.12556 0.12615 -2.61751 D22 1.52997 0.00057 0.00000 0.13906 0.13915 1.66912 D23 1.30101 0.00115 0.00000 0.09026 0.08976 1.39078 D24 -0.87390 0.00033 0.00000 0.08141 0.08145 -0.79244 D25 -2.88344 0.00029 0.00000 0.09491 0.09445 -2.78899 D26 3.07596 0.00145 0.00000 0.11629 0.11609 -3.09113 D27 0.90106 0.00063 0.00000 0.10744 0.10778 1.00884 D28 -1.10849 0.00059 0.00000 0.12094 0.12077 -0.98771 D29 1.09558 0.00129 0.00000 0.01424 0.01376 1.10935 D30 -1.77686 0.00050 0.00000 -0.01684 -0.01746 -1.79432 D31 2.94079 0.00003 0.00000 -0.01005 -0.00994 2.93085 D32 0.06834 -0.00075 0.00000 -0.04113 -0.04117 0.02717 D33 -0.60388 -0.00009 0.00000 0.05625 0.05655 -0.54732 D34 2.80687 -0.00087 0.00000 0.02517 0.02533 2.83219 D35 -0.85281 0.00267 0.00000 0.09676 0.09675 -0.75606 D36 -3.10362 0.00125 0.00000 0.10610 0.10619 -2.99743 D37 1.07871 0.00054 0.00000 0.07825 0.07826 1.15697 D38 -2.98310 0.00181 0.00000 0.09355 0.09347 -2.88962 D39 1.04928 0.00038 0.00000 0.10290 0.10291 1.15219 D40 -1.05157 -0.00033 0.00000 0.07504 0.07499 -0.97658 D41 1.24896 0.00188 0.00000 0.08759 0.08719 1.33615 D42 -1.00185 0.00046 0.00000 0.09694 0.09663 -0.90522 D43 -3.10270 -0.00025 0.00000 0.06908 0.06871 -3.03400 D44 2.86683 -0.00094 0.00000 0.01297 0.01295 2.87978 D45 -1.42524 -0.00026 0.00000 0.01867 0.01881 -1.40643 D46 0.66017 -0.00111 0.00000 0.01464 0.01498 0.67515 D47 1.09921 -0.00098 0.00000 0.04961 0.04995 1.14917 D48 3.09032 -0.00030 0.00000 0.05531 0.05581 -3.13705 D49 -1.10745 -0.00116 0.00000 0.05128 0.05198 -1.05547 D50 -0.66676 -0.00069 0.00000 0.07735 0.07749 -0.58926 D51 1.32435 -0.00001 0.00000 0.08305 0.08335 1.40771 D52 -2.87342 -0.00086 0.00000 0.07902 0.07952 -2.79390 D53 -0.15742 -0.00021 0.00000 -0.09382 -0.09148 -0.24890 D54 1.56333 -0.00039 0.00000 -0.13453 -0.13369 1.42963 D55 -1.86713 -0.00138 0.00000 -0.08491 -0.08380 -1.95094 D56 -2.09868 0.00210 0.00000 0.03792 0.04004 -2.05864 D57 -0.37793 0.00191 0.00000 -0.00280 -0.00217 -0.38010 D58 2.47479 0.00093 0.00000 0.04682 0.04772 2.52251 D59 1.69835 0.00182 0.00000 0.02499 0.02659 1.72494 D60 -2.86408 0.00163 0.00000 -0.01573 -0.01563 -2.87971 D61 -0.01136 0.00065 0.00000 0.03390 0.03426 0.02290 D62 1.90497 -0.00080 0.00000 0.00440 0.00518 1.91015 D63 -1.20130 -0.00072 0.00000 0.00391 0.00428 -1.19702 D64 -2.62845 -0.00135 0.00000 -0.04603 -0.04468 -2.67313 D65 0.54846 -0.00126 0.00000 -0.04651 -0.04559 0.50288 D66 -0.08382 -0.00044 0.00000 -0.03059 -0.03108 -0.11489 D67 3.09310 -0.00035 0.00000 -0.03108 -0.03198 3.06112 D68 -1.74377 0.00040 0.00000 -0.00363 -0.00293 -1.74669 D69 1.43052 0.00020 0.00000 0.00010 0.00042 1.43094 D70 0.10190 -0.00087 0.00000 -0.02778 -0.02779 0.07411 D71 -3.00700 -0.00108 0.00000 -0.02405 -0.02445 -3.03145 D72 2.98085 -0.00156 0.00000 0.01240 0.01324 2.99409 D73 -0.12804 -0.00177 0.00000 0.01613 0.01658 -0.11146 D74 -0.07707 -0.00014 0.00000 -0.10555 -0.10482 -0.18189 D75 2.08510 0.00046 0.00000 -0.09629 -0.09631 1.98880 D76 -2.16219 0.00065 0.00000 -0.10303 -0.10250 -2.26469 D77 -2.27827 -0.00016 0.00000 -0.10447 -0.10381 -2.38208 D78 -0.11609 0.00045 0.00000 -0.09521 -0.09530 -0.21139 D79 1.91980 0.00063 0.00000 -0.10194 -0.10149 1.81831 D80 1.98317 -0.00063 0.00000 -0.11140 -0.11097 1.87220 D81 -2.13784 -0.00003 0.00000 -0.10214 -0.10245 -2.24030 D82 -0.10195 0.00016 0.00000 -0.10888 -0.10864 -0.21060 D83 0.14932 0.00001 0.00000 0.01535 0.01545 0.16477 D84 -3.02531 0.00021 0.00000 0.01752 0.01795 -3.00736 D85 -0.15514 0.00029 0.00000 0.00453 0.00460 -0.15054 D86 2.95779 0.00045 0.00000 0.00135 0.00177 2.95956 Item Value Threshold Converged? Maximum Force 0.028482 0.000450 NO RMS Force 0.003076 0.000300 NO Maximum Displacement 0.310408 0.001800 NO RMS Displacement 0.073937 0.001200 NO Predicted change in Energy=-5.980545D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.597339 -0.253240 0.099556 2 6 0 6.965658 -0.392650 0.302241 3 6 0 5.863409 2.108399 0.359381 4 6 0 5.054695 1.032347 0.058077 5 1 0 5.022943 -1.079207 -0.312423 6 1 0 4.087414 1.179851 -0.416100 7 6 0 7.699679 0.488438 -1.542187 8 1 0 8.661391 0.014090 -1.375187 9 6 0 7.467289 1.858989 -1.521914 10 1 0 8.058142 2.628318 -1.046202 11 1 0 5.529067 3.120722 0.147577 12 1 0 7.400693 -1.386316 0.212713 13 6 0 6.988336 1.938807 1.356080 14 1 0 7.695554 2.772314 1.301044 15 1 0 6.529531 2.006359 2.352870 16 6 0 7.708906 0.560618 1.221704 17 1 0 8.745667 0.679486 0.886703 18 1 0 7.773916 0.083284 2.208352 19 6 0 6.832985 -0.078993 -2.611751 20 6 0 6.453452 2.170226 -2.528732 21 8 0 6.027602 0.937143 -3.068501 22 8 0 6.743840 -1.207114 -3.048035 23 8 0 6.016123 3.217519 -2.931043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390256 0.000000 3 C 2.390742 2.733764 0.000000 4 C 1.396037 2.396250 1.379380 0.000000 5 H 1.087143 2.150189 3.364304 2.144048 0.000000 6 H 2.144650 3.357538 2.148890 1.087306 2.447306 7 C 2.768616 2.171870 3.100342 3.138888 3.336877 8 H 3.410974 2.419651 3.901739 4.012399 3.945006 9 C 3.253827 2.940928 2.484736 3.000053 4.008827 10 H 3.958748 3.483973 2.657599 3.575926 4.847330 11 H 3.374995 3.798881 1.086942 2.143443 4.255252 12 H 2.132780 1.088413 3.820705 3.373062 2.454339 13 C 2.884233 2.558668 1.512492 2.499089 3.969267 14 H 3.872990 3.398139 2.164316 3.398026 4.957856 15 H 3.324484 3.185990 2.104312 2.896535 4.346759 16 C 2.525924 1.518732 2.558337 2.936220 3.500995 17 H 3.376617 2.158588 3.259950 3.799263 4.288307 18 H 3.049222 2.124395 3.342129 3.594241 3.908138 19 C 2.984688 2.933825 3.814760 3.394904 3.092505 20 C 3.676141 3.852934 2.948419 3.153232 4.185355 21 O 3.411557 3.743021 3.626180 3.275836 3.559631 22 O 3.483054 3.454982 4.835108 4.185251 3.234411 23 O 4.626670 4.938528 3.475681 3.825461 5.128882 6 7 8 9 10 6 H 0.000000 7 C 3.846372 0.000000 8 H 4.816649 1.085259 0.000000 9 C 3.620444 1.390261 2.202513 0.000000 10 H 4.273379 2.225665 2.703022 1.080405 0.000000 11 H 2.482555 3.807332 4.667057 2.852346 2.839681 12 H 4.237739 2.585299 2.464127 3.680404 4.258449 13 C 3.483100 3.318061 3.736772 2.918667 2.718615 14 H 4.301533 3.646925 3.962682 2.975795 2.379446 15 H 3.783417 4.341060 4.734171 3.989369 3.778515 16 C 4.022568 2.764848 2.819532 3.044928 3.088810 17 H 4.862816 2.651432 2.359237 2.971012 2.829621 18 H 4.656233 3.773089 3.692445 4.142709 4.141269 19 C 3.734131 1.488994 2.209259 2.312112 3.358793 20 C 3.322980 2.314036 3.294630 1.462333 2.232213 21 O 3.295219 2.307989 3.264382 2.305305 3.327591 22 O 4.436359 2.460915 2.822545 3.500488 4.521644 23 O 3.767883 3.494447 4.436224 2.436622 2.840709 11 12 13 14 15 11 H 0.000000 12 H 4.880637 0.000000 13 C 2.233129 3.540306 0.000000 14 H 2.479019 4.308782 1.094495 0.000000 15 H 2.665717 4.104806 1.099389 1.747179 0.000000 16 C 3.529812 2.214409 1.560988 2.213159 2.181887 17 H 4.105173 2.555534 2.212332 2.377886 2.970101 18 H 4.302577 2.506310 2.187800 2.839055 2.295125 19 C 4.421795 3.163697 4.454137 4.917717 5.393351 20 C 2.986731 4.589312 3.928285 4.070935 4.884945 21 O 3.919147 4.248554 4.637161 5.024225 5.548552 22 O 5.515231 3.331073 5.417825 5.971272 6.288252 23 O 3.118412 5.744173 4.578179 4.574850 5.445203 16 17 18 19 20 16 C 0.000000 17 H 1.096006 0.000000 18 H 1.097975 1.745427 0.000000 19 C 3.983932 4.058672 4.913764 0.000000 20 C 4.269985 4.375129 5.342183 2.282526 0.000000 21 O 4.623247 4.806028 5.623511 1.374699 1.411805 22 O 4.720900 4.800909 5.509608 1.212826 3.429348 23 O 5.212479 5.335466 6.271096 3.411188 1.204131 21 22 23 21 O 0.000000 22 O 2.260809 0.000000 23 O 2.284543 4.485603 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 -1.046158 0.990500 1.292358 2 6 0 -1.363496 1.377268 -0.004761 3 6 0 -1.328012 -1.284997 0.615366 4 6 0 -0.959340 -0.372439 1.581807 5 1 0 -0.587022 1.702328 1.973809 6 1 0 -0.405303 -0.688847 2.462240 7 6 0 0.412261 0.675594 -1.039826 8 1 0 0.164848 1.316887 -1.879657 9 6 0 0.411363 -0.714443 -1.064800 10 1 0 -0.112655 -1.368557 -1.746574 11 1 0 -1.088984 -2.338283 0.737415 12 1 0 -1.310762 2.435481 -0.253851 13 6 0 -2.416000 -0.925807 -0.372003 14 1 0 -2.420988 -1.613289 -1.223627 15 1 0 -3.370557 -1.092367 0.147357 16 6 0 -2.342575 0.563725 -0.833073 17 1 0 -2.096235 0.643711 -1.898037 18 1 0 -3.331088 1.029570 -0.726385 19 6 0 1.551235 1.089494 -0.174651 20 6 0 1.500033 -1.192131 -0.213314 21 8 0 2.074064 -0.050823 0.387600 22 8 0 1.993728 2.188296 0.085694 23 8 0 1.937567 -2.295875 -0.012707 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2170975 0.8301469 0.6404415 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 810.4634532006 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= 8.75D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999767 0.013288 0.009254 0.014256 Ang= 2.47 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. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.680240630 A.U. after 14 cycles NFock= 14 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 0.002574602 -0.008355966 -0.003888108 2 6 0.002049788 -0.004687285 0.004671051 3 6 0.000628485 0.001941893 0.001225112 4 6 -0.004176282 0.011015008 -0.002466026 5 1 0.000900385 -0.001088963 0.001377540 6 1 -0.000088252 0.001276753 0.000933155 7 6 0.011021999 -0.000417191 -0.005617362 8 1 -0.001446793 0.000268546 0.004049360 9 6 -0.002481860 -0.002563239 0.005162003 10 1 0.001618572 0.000201694 -0.003173612 11 1 -0.000853163 -0.000192655 0.000596910 12 1 0.000047646 0.000327037 -0.001529932 13 6 -0.000252039 -0.002259891 0.000872221 14 1 0.000486316 -0.000591559 -0.000759881 15 1 0.000483414 0.000057100 0.000133285 16 6 -0.001802037 0.001659706 0.000758731 17 1 -0.000128483 0.000341071 -0.000134356 18 1 -0.000696093 0.000681095 -0.000192136 19 6 -0.004526440 -0.015765036 -0.003544039 20 6 -0.000802342 0.002628307 -0.001384211 21 8 -0.007062387 0.005137117 -0.006544717 22 8 0.004409946 0.014263728 0.007521519 23 8 0.000095019 -0.003877271 0.001933491 ------------------------------------------------------------------- Cartesian Forces: Max 0.015765036 RMS 0.004251871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016294824 RMS 0.002015924 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 --- -0.04750 -0.00163 0.00287 0.00636 0.00795 Eigenvalues --- 0.01173 0.01324 0.01406 0.01507 0.01895 Eigenvalues --- 0.01988 0.02379 0.02461 0.02493 0.02746 Eigenvalues --- 0.03107 0.03372 0.03937 0.04073 0.04185 Eigenvalues --- 0.04222 0.04496 0.04527 0.05189 0.06480 Eigenvalues --- 0.06829 0.06923 0.07598 0.07874 0.08037 Eigenvalues --- 0.08852 0.09083 0.09807 0.10086 0.11241 Eigenvalues --- 0.11310 0.14085 0.15396 0.17823 0.20123 Eigenvalues --- 0.22753 0.23249 0.26634 0.27767 0.27925 Eigenvalues --- 0.28582 0.28784 0.28916 0.29060 0.29142 Eigenvalues --- 0.29448 0.29531 0.29653 0.29824 0.30018 Eigenvalues --- 0.30598 0.32079 0.33110 0.34341 0.39515 Eigenvalues --- 0.60359 0.64165 0.66188 Eigenvectors required to have negative eigenvalues: R4 R8 D3 D58 D33 1 0.56689 0.53631 -0.14652 0.13917 0.13542 D20 D60 D6 D46 D55 1 0.13425 -0.13085 -0.13024 -0.12915 0.12615 RFO step: Lambda0=4.276643870D-04 Lambda=-3.93735321D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.968 Iteration 1 RMS(Cart)= 0.05638435 RMS(Int)= 0.00269097 Iteration 2 RMS(Cart)= 0.00321693 RMS(Int)= 0.00102523 Iteration 3 RMS(Cart)= 0.00000402 RMS(Int)= 0.00102522 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62720 0.00114 0.00000 0.02184 0.02234 2.64954 R2 2.63813 0.01100 0.00000 0.02998 0.03001 2.66814 R3 2.05440 -0.00017 0.00000 -0.00086 -0.00086 2.05354 R4 4.10424 0.00152 0.00000 0.06416 0.06487 4.16910 R5 2.05680 -0.00015 0.00000 -0.00145 -0.00145 2.05535 R6 2.86999 0.00051 0.00000 -0.00401 -0.00365 2.86633 R7 2.60665 -0.00125 0.00000 0.02820 0.02782 2.63447 R8 4.69547 0.00082 0.00000 -0.20709 -0.20768 4.48779 R9 2.05402 -0.00003 0.00000 -0.00164 -0.00164 2.05238 R10 2.85820 0.00071 0.00000 -0.00005 -0.00047 2.85772 R11 2.05471 -0.00016 0.00000 -0.00143 -0.00143 2.05328 R12 2.05084 -0.00078 0.00000 -0.00952 -0.00952 2.04132 R13 2.62721 -0.00106 0.00000 -0.00400 -0.00390 2.62331 R14 2.81379 0.00158 0.00000 0.00077 0.00073 2.81452 R15 2.04167 -0.00037 0.00000 0.00401 0.00401 2.04568 R16 2.76341 0.00329 0.00000 0.02747 0.02753 2.79094 R17 2.06830 -0.00009 0.00000 -0.00002 -0.00002 2.06827 R18 2.07754 -0.00008 0.00000 -0.00158 -0.00158 2.07596 R19 2.94984 -0.00071 0.00000 -0.00910 -0.00934 2.94050 R20 2.07115 -0.00004 0.00000 0.00133 0.00133 2.07248 R21 2.07487 -0.00051 0.00000 -0.00261 -0.00261 2.07227 R22 2.59780 0.00767 0.00000 0.04643 0.04638 2.64418 R23 2.29191 -0.01629 0.00000 -0.03953 -0.03953 2.25237 R24 2.66792 0.00137 0.00000 -0.01220 -0.01220 2.65572 R25 2.27548 -0.00405 0.00000 -0.00714 -0.00714 2.26834 A1 2.07059 -0.00096 0.00000 -0.00071 -0.00119 2.06940 A2 2.09333 -0.00082 0.00000 -0.01630 -0.01682 2.07652 A3 2.07489 0.00198 0.00000 0.03197 0.03178 2.10668 A4 1.73974 -0.00107 0.00000 -0.03628 -0.03510 1.70464 A5 2.06343 -0.00006 0.00000 0.00642 0.00617 2.06959 A6 2.10248 -0.00071 0.00000 0.00569 0.00386 2.10634 A7 1.73699 0.00023 0.00000 0.01307 0.01303 1.75002 A8 1.66504 0.00009 0.00000 -0.02067 -0.02147 1.64357 A9 2.01222 0.00116 0.00000 0.00963 0.01040 2.02261 A10 1.70596 -0.00097 0.00000 0.00491 0.00614 1.71211 A11 2.09860 -0.00106 0.00000 -0.01881 -0.01923 2.07938 A12 2.08579 0.00021 0.00000 -0.03304 -0.03522 2.05057 A13 1.71580 0.00083 0.00000 0.00503 0.00419 1.71999 A14 1.57839 0.00016 0.00000 0.07061 0.06998 1.64837 A15 2.05062 0.00088 0.00000 0.02595 0.02506 2.07568 A16 2.07601 -0.00084 0.00000 -0.01348 -0.01458 2.06143 A17 2.07565 0.00181 0.00000 0.02158 0.02197 2.09762 A18 2.10715 -0.00092 0.00000 -0.00262 -0.00223 2.10491 A19 1.56229 -0.00050 0.00000 -0.04770 -0.04734 1.51495 A20 1.90822 0.00036 0.00000 -0.04709 -0.04731 1.86091 A21 1.83247 -0.00110 0.00000 0.00119 0.00157 1.83404 A22 2.18556 -0.00011 0.00000 0.02133 0.01766 2.20323 A23 2.04854 0.00183 0.00000 0.03944 0.03826 2.08680 A24 1.86383 -0.00085 0.00000 0.00286 0.00220 1.86603 A25 1.79045 0.00145 0.00000 0.05863 0.05844 1.84889 A26 1.51893 0.00031 0.00000 0.06787 0.06862 1.58755 A27 1.62323 -0.00113 0.00000 -0.01722 -0.01703 1.60620 A28 2.23570 -0.00128 0.00000 -0.01555 -0.02165 2.21406 A29 1.89196 0.00095 0.00000 -0.00656 -0.00676 1.88520 A30 2.13028 0.00016 0.00000 -0.00624 -0.00800 2.12228 A31 1.94127 -0.00025 0.00000 0.00234 0.00358 1.94485 A32 1.85480 0.00003 0.00000 -0.00123 0.00020 1.85499 A33 1.96665 0.00106 0.00000 -0.00849 -0.01310 1.95355 A34 1.84259 0.00032 0.00000 0.01460 0.01393 1.85652 A35 1.94955 -0.00094 0.00000 -0.01220 -0.01043 1.93912 A36 1.90175 -0.00021 0.00000 0.00740 0.00826 1.91001 A37 1.96100 0.00161 0.00000 0.00499 0.00101 1.96202 A38 1.92406 -0.00050 0.00000 -0.01589 -0.01457 1.90949 A39 1.87563 -0.00016 0.00000 0.01748 0.01845 1.89408 A40 1.94681 -0.00106 0.00000 -0.01007 -0.00913 1.93768 A41 1.91113 -0.00045 0.00000 0.00613 0.00721 1.91835 A42 1.83984 0.00052 0.00000 -0.00172 -0.00219 1.83764 A43 1.87338 0.00236 0.00000 0.01270 0.01236 1.88574 A44 2.28584 -0.00530 0.00000 -0.02120 -0.02140 2.26444 A45 2.12347 0.00295 0.00000 0.00972 0.00951 2.13298 A46 1.86133 0.00209 0.00000 0.01912 0.01907 1.88039 A47 2.30090 -0.00032 0.00000 -0.01343 -0.01365 2.28725 A48 2.12041 -0.00176 0.00000 -0.00466 -0.00488 2.11553 A49 1.91968 -0.00448 0.00000 -0.02288 -0.02303 1.89666 D1 -1.15681 -0.00031 0.00000 0.01263 0.01290 -1.14391 D2 -3.01351 0.00010 0.00000 0.01713 0.01690 -2.99661 D3 0.62667 -0.00110 0.00000 -0.03361 -0.03381 0.59286 D4 1.66582 0.00077 0.00000 0.07070 0.07068 1.73650 D5 -0.19088 0.00117 0.00000 0.07520 0.07468 -0.11620 D6 -2.83389 -0.00002 0.00000 0.02447 0.02397 -2.80992 D7 -0.11890 0.00040 0.00000 0.00421 0.00478 -0.11412 D8 2.78911 0.00049 0.00000 0.02974 0.03028 2.81939 D9 -2.94494 -0.00015 0.00000 -0.04438 -0.04492 -2.98986 D10 -0.03693 -0.00007 0.00000 -0.01885 -0.01942 -0.05635 D11 -2.83537 -0.00028 0.00000 0.00737 0.00812 -2.82725 D12 1.22314 -0.00004 0.00000 0.01703 0.01705 1.24018 D13 -0.77107 0.00133 0.00000 0.03441 0.03446 -0.73661 D14 -0.72346 -0.00059 0.00000 0.00725 0.00794 -0.71552 D15 -2.94814 -0.00035 0.00000 0.01691 0.01687 -2.93127 D16 1.34084 0.00102 0.00000 0.03430 0.03428 1.37512 D17 1.31520 0.00067 0.00000 0.01481 0.01593 1.33113 D18 -0.90948 0.00091 0.00000 0.02447 0.02486 -0.88462 D19 -2.90368 0.00228 0.00000 0.04185 0.04227 -2.86142 D20 -0.43429 0.00005 0.00000 0.11713 0.11663 -0.31767 D21 -2.61751 0.00064 0.00000 0.13874 0.13864 -2.47887 D22 1.66912 0.00037 0.00000 0.13935 0.13879 1.80791 D23 1.39078 -0.00134 0.00000 0.06242 0.06253 1.45331 D24 -0.79244 -0.00075 0.00000 0.08403 0.08455 -0.70790 D25 -2.78899 -0.00102 0.00000 0.08464 0.08470 -2.70430 D26 -3.09113 -0.00080 0.00000 0.06864 0.06830 -3.02283 D27 1.00884 -0.00021 0.00000 0.09025 0.09031 1.09915 D28 -0.98771 -0.00048 0.00000 0.09086 0.09046 -0.89725 D29 1.10935 0.00001 0.00000 0.01683 0.01605 1.12540 D30 -1.79432 -0.00045 0.00000 -0.01245 -0.01289 -1.80721 D31 2.93085 0.00008 0.00000 0.02052 0.01927 2.95012 D32 0.02717 -0.00038 0.00000 -0.00877 -0.00966 0.01751 D33 -0.54732 0.00035 0.00000 -0.06208 -0.06105 -0.60837 D34 2.83219 -0.00011 0.00000 -0.09137 -0.08999 2.74220 D35 -0.75606 -0.00226 0.00000 0.00911 0.00953 -0.74654 D36 -2.99743 -0.00117 0.00000 0.00209 0.00029 -2.99714 D37 1.15697 -0.00138 0.00000 0.00585 0.00562 1.16259 D38 -2.88962 -0.00112 0.00000 0.02616 0.02690 -2.86272 D39 1.15219 -0.00003 0.00000 0.01915 0.01767 1.16986 D40 -0.97658 -0.00023 0.00000 0.02290 0.02299 -0.95359 D41 1.33615 -0.00210 0.00000 -0.01254 -0.01273 1.32342 D42 -0.90522 -0.00101 0.00000 -0.01956 -0.02197 -0.92719 D43 -3.03400 -0.00122 0.00000 -0.01580 -0.01664 -3.05064 D44 2.87978 -0.00061 0.00000 0.13173 0.13063 3.01041 D45 -1.40643 -0.00033 0.00000 0.14946 0.14906 -1.25737 D46 0.67515 0.00002 0.00000 0.15290 0.15186 0.82701 D47 1.14917 0.00039 0.00000 0.08876 0.08941 1.23858 D48 -3.13705 0.00067 0.00000 0.10650 0.10784 -3.02920 D49 -1.05547 0.00102 0.00000 0.10994 0.11064 -0.94483 D50 -0.58926 -0.00071 0.00000 0.04322 0.04209 -0.54717 D51 1.40771 -0.00044 0.00000 0.06096 0.06052 1.46823 D52 -2.79390 -0.00008 0.00000 0.06440 0.06332 -2.73058 D53 -0.24890 0.00053 0.00000 -0.02411 -0.02468 -0.27358 D54 1.42963 0.00171 0.00000 0.10750 0.10561 1.53524 D55 -1.95094 0.00097 0.00000 -0.02501 -0.02536 -1.97630 D56 -2.05864 0.00096 0.00000 0.06646 0.06716 -1.99147 D57 -0.38010 0.00215 0.00000 0.19806 0.19745 -0.18265 D58 2.52251 0.00141 0.00000 0.06555 0.06648 2.58899 D59 1.72494 -0.00101 0.00000 -0.04376 -0.04372 1.68122 D60 -2.87971 0.00018 0.00000 0.08785 0.08656 -2.79315 D61 0.02290 -0.00056 0.00000 -0.04466 -0.04441 -0.02150 D62 1.91015 0.00008 0.00000 -0.00140 -0.00133 1.90882 D63 -1.19702 -0.00055 0.00000 -0.04370 -0.04339 -1.24041 D64 -2.67313 -0.00051 0.00000 -0.04350 -0.04391 -2.71704 D65 0.50288 -0.00114 0.00000 -0.08581 -0.08596 0.41692 D66 -0.11489 0.00056 0.00000 0.05025 0.05052 -0.06437 D67 3.06112 -0.00007 0.00000 0.00794 0.00847 3.06959 D68 -1.74669 -0.00072 0.00000 -0.02932 -0.02934 -1.77603 D69 1.43094 -0.00112 0.00000 -0.06346 -0.06317 1.36777 D70 0.07411 0.00055 0.00000 0.02595 0.02574 0.09985 D71 -3.03145 0.00015 0.00000 -0.00818 -0.00810 -3.03954 D72 2.99409 -0.00039 0.00000 -0.09846 -0.09921 2.89488 D73 -0.11146 -0.00078 0.00000 -0.13259 -0.13305 -0.24451 D74 -0.18189 0.00010 0.00000 -0.16744 -0.16740 -0.34929 D75 1.98880 -0.00015 0.00000 -0.19239 -0.19264 1.79616 D76 -2.26469 -0.00042 0.00000 -0.19667 -0.19632 -2.46101 D77 -2.38208 0.00036 0.00000 -0.15398 -0.15379 -2.53587 D78 -0.21139 0.00010 0.00000 -0.17892 -0.17903 -0.39042 D79 1.81831 -0.00017 0.00000 -0.18320 -0.18271 1.63560 D80 1.87220 0.00064 0.00000 -0.16930 -0.16978 1.70241 D81 -2.24030 0.00038 0.00000 -0.19425 -0.19502 -2.43532 D82 -0.21060 0.00011 0.00000 -0.19853 -0.19870 -0.40930 D83 0.16477 -0.00062 0.00000 -0.03683 -0.03676 0.12801 D84 -3.00736 -0.00026 0.00000 -0.00005 0.00071 -3.00665 D85 -0.15054 0.00039 0.00000 0.00979 0.00969 -0.14085 D86 2.95956 0.00076 0.00000 0.03932 0.03924 2.99879 Item Value Threshold Converged? Maximum Force 0.016295 0.000450 NO RMS Force 0.002016 0.000300 NO Maximum Displacement 0.256189 0.001800 NO RMS Displacement 0.056730 0.001200 NO Predicted change in Energy=-2.684795D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.602943 -0.251457 0.092837 2 6 0 6.975834 -0.404494 0.332785 3 6 0 5.918085 2.125931 0.294510 4 6 0 5.074754 1.054844 0.002817 5 1 0 5.031323 -1.106483 -0.257976 6 1 0 4.109839 1.222747 -0.467647 7 6 0 7.704209 0.466850 -1.558650 8 1 0 8.643362 -0.025954 -1.353692 9 6 0 7.460865 1.831661 -1.486807 10 1 0 8.114736 2.586705 -1.069408 11 1 0 5.591716 3.135002 0.060378 12 1 0 7.407763 -1.400489 0.266443 13 6 0 6.952100 1.924823 1.379519 14 1 0 7.641957 2.772604 1.436613 15 1 0 6.401883 1.908796 2.330213 16 6 0 7.724116 0.585058 1.205447 17 1 0 8.722731 0.758033 0.786372 18 1 0 7.897557 0.123920 2.185138 19 6 0 6.801698 -0.079504 -2.609949 20 6 0 6.437890 2.167041 -2.497887 21 8 0 5.990748 0.963832 -3.070038 22 8 0 6.722391 -1.185727 -3.046549 23 8 0 5.995127 3.225650 -2.850245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402079 0.000000 3 C 2.406650 2.742873 0.000000 4 C 1.411917 2.419226 1.394102 0.000000 5 H 1.086687 2.150095 3.397070 2.177437 0.000000 6 H 2.171815 3.391538 2.160180 1.086549 2.513643 7 C 2.767434 2.206195 3.062188 3.114153 3.363250 8 H 3.374529 2.401697 3.843737 3.967771 3.926189 9 C 3.207262 2.923450 2.374838 2.918210 4.005670 10 H 3.964225 3.494355 2.626378 3.568999 4.879088 11 H 3.386633 3.810253 1.086075 2.144206 4.290173 12 H 2.146576 1.087643 3.828259 3.397218 2.451310 13 C 2.865654 2.553808 1.512243 2.485277 3.944564 14 H 3.886934 3.428719 2.166638 3.405437 4.973364 15 H 3.211051 3.109735 2.103639 2.811988 4.203458 16 C 2.537131 1.516799 2.542803 2.947226 3.500579 17 H 3.351587 2.146826 3.158973 3.742965 4.265393 18 H 3.127920 2.135417 3.391288 3.687460 3.962069 19 C 2.961694 2.965742 3.752412 3.331010 3.117802 20 C 3.641170 3.861979 2.840663 3.057555 4.208514 21 O 3.410440 3.797620 3.560328 3.207767 3.621380 22 O 3.461469 3.477708 4.772490 4.127166 3.262227 23 O 4.572287 4.926602 3.332386 3.701276 5.139664 6 7 8 9 10 6 H 0.000000 7 C 3.831601 0.000000 8 H 4.785098 1.080218 0.000000 9 C 3.555115 1.388196 2.206072 0.000000 10 H 4.273371 2.213973 2.680719 1.082525 0.000000 11 H 2.476185 3.768676 4.615602 2.754305 2.818275 12 H 4.277447 2.627889 2.457822 3.677431 4.264039 13 C 3.461702 3.365144 3.759833 2.912618 2.790530 14 H 4.301641 3.780473 4.076830 3.076451 2.556995 15 H 3.681324 4.347242 4.726377 3.961948 3.866633 16 C 4.033471 2.766695 2.787031 2.978515 3.055183 17 H 4.802842 2.573189 2.280529 2.812885 2.675373 18 H 4.753051 3.764430 3.619669 4.073114 4.087120 19 C 3.678508 1.489382 2.229972 2.312683 3.347538 20 C 3.230075 2.318702 3.313988 1.476903 2.242428 21 O 3.221381 2.338213 3.310874 2.328303 3.338797 22 O 4.390548 2.430806 2.810866 3.476028 4.480955 23 O 3.639053 3.492873 4.452612 2.439376 2.841192 11 12 13 14 15 11 H 0.000000 12 H 4.889905 0.000000 13 C 2.248402 3.536137 0.000000 14 H 2.495765 4.340374 1.094484 0.000000 15 H 2.704090 4.027692 1.098551 1.755696 0.000000 16 C 3.515755 2.219054 1.556047 2.201260 2.183044 17 H 3.997537 2.580443 2.201898 2.376843 3.015631 18 H 4.347197 2.499022 2.187730 2.764263 2.333210 19 C 4.350604 3.222724 4.467192 5.021476 5.340261 20 C 2.863158 4.616215 3.918847 4.158939 4.835135 21 O 3.830497 4.327823 4.652555 5.129138 5.497700 22 O 5.440599 3.389952 5.414644 6.050845 6.211953 23 O 2.939843 5.754168 4.527566 4.614590 5.360662 16 17 18 19 20 16 C 0.000000 17 H 1.096711 0.000000 18 H 1.096597 1.743432 0.000000 19 C 3.981174 3.990844 4.922921 0.000000 20 C 4.227497 4.241716 5.313727 2.278569 0.000000 21 O 4.629018 4.730538 5.653163 1.399240 1.405349 22 O 4.713661 4.740343 5.519668 1.191905 3.409256 23 O 5.139140 5.172421 6.212491 3.410622 1.200354 21 22 23 21 O 0.000000 22 O 2.270784 0.000000 23 O 2.272477 4.475232 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 -1.015447 0.986487 1.304190 2 6 0 -1.389717 1.396198 0.016602 3 6 0 -1.257248 -1.289181 0.559322 4 6 0 -0.878918 -0.395329 1.560030 5 1 0 -0.606130 1.721271 1.992261 6 1 0 -0.315788 -0.737976 2.423781 7 6 0 0.416530 0.709088 -1.047657 8 1 0 0.121499 1.369622 -1.849856 9 6 0 0.363505 -0.677983 -1.065317 10 1 0 -0.119810 -1.299885 -1.807951 11 1 0 -0.996098 -2.338468 0.661085 12 1 0 -1.362400 2.457392 -0.220227 13 6 0 -2.438603 -0.909925 -0.305225 14 1 0 -2.567345 -1.610531 -1.136171 15 1 0 -3.329973 -1.013916 0.328383 16 6 0 -2.336384 0.555426 -0.818625 17 1 0 -2.019125 0.583359 -1.868073 18 1 0 -3.326521 1.026503 -0.803229 19 6 0 1.554405 1.088050 -0.164545 20 6 0 1.469643 -1.187999 -0.230103 21 8 0 2.088308 -0.084348 0.381628 22 8 0 2.001307 2.164989 0.082676 23 8 0 1.859772 -2.306435 -0.035809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2251489 0.8435492 0.6471424 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 812.9663544973 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= 8.97D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.004317 -0.006110 0.002711 Ang= -0.91 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. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.680186322 A.U. after 14 cycles NFock= 14 Conv=0.55D-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 0.004522072 0.002739888 0.002179844 2 6 -0.009851511 0.000305959 0.001036296 3 6 -0.007336510 -0.007328840 -0.000973000 4 6 0.006262595 0.000620454 0.002049841 5 1 -0.000900060 0.001128673 -0.000784639 6 1 0.000367765 -0.000561820 -0.000690447 7 6 0.000427811 0.001985443 -0.002271055 8 1 0.001113308 -0.001030540 -0.000206672 9 6 -0.002375713 0.001677218 -0.001898369 10 1 -0.001161087 0.000537071 -0.002021932 11 1 0.000507173 0.000875987 0.001258373 12 1 -0.000280929 -0.000124814 -0.001160091 13 6 0.002803319 -0.001562202 -0.002093783 14 1 0.000655172 -0.000435856 -0.000302140 15 1 0.000906102 -0.000075507 0.000548618 16 6 0.000946299 0.002176082 -0.000005521 17 1 0.000374265 0.000523215 0.001478283 18 1 -0.001681889 0.000111698 0.000779916 19 6 0.002986674 0.013276438 0.004270181 20 6 0.001343764 -0.000234335 0.001743576 21 8 0.003708543 -0.002459233 0.003876081 22 8 -0.002406075 -0.015140985 -0.006164722 23 8 -0.000931088 0.002996009 -0.000648638 ------------------------------------------------------------------- Cartesian Forces: Max 0.015140985 RMS 0.003560974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016469265 RMS 0.001782048 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.04690 0.00024 0.00227 0.00631 0.00799 Eigenvalues --- 0.01201 0.01339 0.01438 0.01518 0.01901 Eigenvalues --- 0.01986 0.02383 0.02479 0.02497 0.02749 Eigenvalues --- 0.03098 0.03389 0.03976 0.04078 0.04191 Eigenvalues --- 0.04241 0.04511 0.04539 0.05231 0.06486 Eigenvalues --- 0.06893 0.06989 0.07681 0.08038 0.08076 Eigenvalues --- 0.08922 0.09107 0.09817 0.10134 0.11226 Eigenvalues --- 0.11306 0.14033 0.15497 0.17646 0.20290 Eigenvalues --- 0.22768 0.23204 0.26607 0.27770 0.27920 Eigenvalues --- 0.28579 0.28769 0.28914 0.29066 0.29125 Eigenvalues --- 0.29449 0.29533 0.29654 0.29841 0.30014 Eigenvalues --- 0.30578 0.32252 0.33141 0.34153 0.39423 Eigenvalues --- 0.60705 0.64312 0.66349 Eigenvectors required to have negative eigenvalues: R4 R8 D3 D20 D58 1 -0.57187 -0.52586 0.15082 -0.14547 -0.14482 D6 D33 D60 D55 D22 1 0.13063 -0.12977 0.12587 -0.12428 -0.12341 RFO step: Lambda0=2.132992944D-04 Lambda=-3.51568287D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06602244 RMS(Int)= 0.00178270 Iteration 2 RMS(Cart)= 0.00265260 RMS(Int)= 0.00062226 Iteration 3 RMS(Cart)= 0.00000281 RMS(Int)= 0.00062226 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64954 -0.00563 0.00000 -0.02097 -0.02122 2.62833 R2 2.66814 -0.00438 0.00000 -0.02049 -0.02075 2.64739 R3 2.05354 -0.00016 0.00000 -0.00054 -0.00054 2.05300 R4 4.16910 0.00265 0.00000 0.08207 0.08137 4.25047 R5 2.05535 0.00007 0.00000 0.00057 0.00057 2.05592 R6 2.86633 0.00147 0.00000 0.00158 0.00175 2.86808 R7 2.63447 -0.00627 0.00000 -0.01238 -0.01238 2.62209 R8 4.48779 0.00097 0.00000 -0.16956 -0.16929 4.31851 R9 2.05238 0.00039 0.00000 0.00223 0.00223 2.05461 R10 2.85772 0.00071 0.00000 0.00522 0.00584 2.86356 R11 2.05328 -0.00011 0.00000 -0.00001 -0.00001 2.05327 R12 2.04132 0.00140 0.00000 0.00522 0.00522 2.04654 R13 2.62331 0.00209 0.00000 0.00714 0.00654 2.62985 R14 2.81452 -0.00115 0.00000 -0.01630 -0.01643 2.79809 R15 2.04568 -0.00111 0.00000 -0.00141 -0.00141 2.04426 R16 2.79094 -0.00282 0.00000 -0.00082 -0.00065 2.79029 R17 2.06827 0.00006 0.00000 0.00014 0.00014 2.06842 R18 2.07596 0.00002 0.00000 0.00002 0.00002 2.07598 R19 2.94050 -0.00410 0.00000 -0.00520 -0.00431 2.93619 R20 2.07248 -0.00014 0.00000 -0.00214 -0.00214 2.07034 R21 2.07227 0.00038 0.00000 0.00126 0.00126 2.07353 R22 2.64418 -0.00259 0.00000 -0.00904 -0.00920 2.63498 R23 2.25237 0.01647 0.00000 0.03131 0.03131 2.28369 R24 2.65572 0.00044 0.00000 -0.00595 -0.00591 2.64981 R25 2.26834 0.00318 0.00000 0.00463 0.00463 2.27297 A1 2.06940 0.00052 0.00000 0.00147 0.00128 2.07068 A2 2.07652 0.00119 0.00000 0.01530 0.01545 2.09196 A3 2.10668 -0.00168 0.00000 -0.01782 -0.01787 2.08881 A4 1.70464 0.00019 0.00000 0.01320 0.01302 1.71767 A5 2.06959 0.00025 0.00000 0.00196 0.00176 2.07136 A6 2.10634 -0.00004 0.00000 0.00564 0.00532 2.11167 A7 1.75002 -0.00077 0.00000 -0.01703 -0.01618 1.73385 A8 1.64357 0.00044 0.00000 -0.02231 -0.02308 1.62049 A9 2.02261 -0.00016 0.00000 0.00342 0.00362 2.02623 A10 1.71211 0.00023 0.00000 0.02693 0.02698 1.73909 A11 2.07938 0.00074 0.00000 0.00566 0.00500 2.08438 A12 2.05057 -0.00026 0.00000 0.00105 0.00037 2.05093 A13 1.71999 -0.00063 0.00000 -0.00739 -0.00677 1.71322 A14 1.64837 0.00042 0.00000 0.02519 0.02424 1.67261 A15 2.07568 -0.00050 0.00000 -0.02528 -0.02499 2.05068 A16 2.06143 0.00132 0.00000 -0.00048 -0.00043 2.06101 A17 2.09762 -0.00110 0.00000 -0.00538 -0.00563 2.09199 A18 2.10491 -0.00018 0.00000 0.00060 0.00036 2.10527 A19 1.51495 0.00099 0.00000 0.02766 0.02893 1.54388 A20 1.86091 -0.00090 0.00000 -0.00619 -0.00918 1.85172 A21 1.83404 -0.00062 0.00000 -0.05514 -0.05432 1.77972 A22 2.20323 0.00070 0.00000 0.01093 0.01038 2.21360 A23 2.08680 -0.00117 0.00000 -0.00571 -0.00598 2.08082 A24 1.86603 0.00064 0.00000 0.00920 0.00979 1.87582 A25 1.84889 -0.00109 0.00000 0.02727 0.02507 1.87396 A26 1.58755 0.00041 0.00000 0.00554 0.00660 1.59415 A27 1.60620 0.00031 0.00000 0.04173 0.04284 1.64903 A28 2.21406 0.00070 0.00000 -0.00135 -0.00274 2.21132 A29 1.88520 0.00036 0.00000 -0.00336 -0.00389 1.88130 A30 2.12228 -0.00100 0.00000 -0.02291 -0.02395 2.09833 A31 1.94485 0.00072 0.00000 0.00531 0.00520 1.95005 A32 1.85499 0.00007 0.00000 -0.00429 -0.00392 1.85108 A33 1.95355 0.00011 0.00000 0.00494 0.00444 1.95799 A34 1.85652 0.00004 0.00000 -0.00330 -0.00336 1.85316 A35 1.93912 0.00000 0.00000 0.00408 0.00423 1.94334 A36 1.91001 -0.00099 0.00000 -0.00793 -0.00784 1.90217 A37 1.96202 -0.00101 0.00000 -0.00833 -0.00908 1.95293 A38 1.90949 0.00097 0.00000 0.00607 0.00655 1.91604 A39 1.89408 0.00049 0.00000 0.00100 0.00093 1.89501 A40 1.93768 0.00010 0.00000 0.00181 0.00171 1.93939 A41 1.91835 -0.00049 0.00000 -0.00455 -0.00402 1.91433 A42 1.83764 0.00003 0.00000 0.00488 0.00476 1.84240 A43 1.88574 -0.00228 0.00000 -0.01391 -0.01425 1.87149 A44 2.26444 0.00236 0.00000 0.02207 0.02218 2.28662 A45 2.13298 -0.00007 0.00000 -0.00805 -0.00794 2.12504 A46 1.88039 -0.00218 0.00000 -0.01463 -0.01450 1.86590 A47 2.28725 0.00061 0.00000 0.00278 0.00271 2.28997 A48 2.11553 0.00157 0.00000 0.01186 0.01178 2.12731 A49 1.89666 0.00346 0.00000 0.01965 0.01964 1.91630 D1 -1.14391 -0.00074 0.00000 0.02298 0.02422 -1.11969 D2 -2.99661 -0.00002 0.00000 0.03444 0.03484 -2.96177 D3 0.59286 -0.00011 0.00000 0.00608 0.00620 0.59906 D4 1.73650 -0.00088 0.00000 0.01583 0.01669 1.75318 D5 -0.11620 -0.00016 0.00000 0.02729 0.02731 -0.08889 D6 -2.80992 -0.00025 0.00000 -0.00107 -0.00133 -2.81124 D7 -0.11412 0.00015 0.00000 0.04005 0.04026 -0.07387 D8 2.81939 0.00035 0.00000 0.01207 0.01194 2.83133 D9 -2.98986 -0.00016 0.00000 0.04214 0.04262 -2.94724 D10 -0.05635 0.00003 0.00000 0.01416 0.01430 -0.04204 D11 -2.82725 -0.00023 0.00000 -0.08853 -0.08825 -2.91550 D12 1.24018 -0.00115 0.00000 -0.10828 -0.10741 1.13278 D13 -0.73661 -0.00122 0.00000 -0.09171 -0.09195 -0.82856 D14 -0.71552 -0.00012 0.00000 -0.08714 -0.08701 -0.80253 D15 -2.93127 -0.00105 0.00000 -0.10689 -0.10617 -3.03744 D16 1.37512 -0.00112 0.00000 -0.09032 -0.09072 1.28440 D17 1.33113 -0.00031 0.00000 -0.09199 -0.09106 1.24007 D18 -0.88462 -0.00123 0.00000 -0.11173 -0.11022 -0.99484 D19 -2.86142 -0.00131 0.00000 -0.09517 -0.09476 -2.95618 D20 -0.31767 0.00017 0.00000 -0.05374 -0.05385 -0.37152 D21 -2.47887 0.00004 0.00000 -0.05469 -0.05446 -2.53333 D22 1.80791 -0.00076 0.00000 -0.06421 -0.06410 1.74381 D23 1.45331 0.00066 0.00000 -0.05092 -0.05186 1.40144 D24 -0.70790 0.00053 0.00000 -0.05187 -0.05247 -0.76037 D25 -2.70430 -0.00028 0.00000 -0.06139 -0.06212 -2.76641 D26 -3.02283 -0.00001 0.00000 -0.08100 -0.08131 -3.10414 D27 1.09915 -0.00014 0.00000 -0.08195 -0.08192 1.01723 D28 -0.89725 -0.00095 0.00000 -0.09147 -0.09156 -0.98881 D29 1.12540 0.00094 0.00000 0.01481 0.01378 1.13918 D30 -1.80721 0.00086 0.00000 0.04365 0.04307 -1.76414 D31 2.95012 0.00056 0.00000 0.02423 0.02406 2.97418 D32 0.01751 0.00047 0.00000 0.05307 0.05335 0.07086 D33 -0.60837 0.00039 0.00000 -0.02924 -0.02942 -0.63779 D34 2.74220 0.00031 0.00000 -0.00040 -0.00013 2.74207 D35 -0.74654 0.00026 0.00000 -0.08587 -0.08730 -0.83384 D36 -2.99714 -0.00038 0.00000 -0.09341 -0.09376 -3.09090 D37 1.16259 0.00059 0.00000 -0.07249 -0.07271 1.08988 D38 -2.86272 -0.00041 0.00000 -0.09693 -0.09793 -2.96065 D39 1.16986 -0.00105 0.00000 -0.10447 -0.10438 1.06548 D40 -0.95359 -0.00009 0.00000 -0.08354 -0.08333 -1.03693 D41 1.32342 0.00012 0.00000 -0.07518 -0.07630 1.24711 D42 -0.92719 -0.00052 0.00000 -0.08272 -0.08276 -1.00994 D43 -3.05064 0.00045 0.00000 -0.06179 -0.06171 -3.11235 D44 3.01041 -0.00037 0.00000 -0.01020 -0.01057 2.99984 D45 -1.25737 0.00009 0.00000 -0.01387 -0.01418 -1.27155 D46 0.82701 -0.00101 0.00000 -0.02342 -0.02368 0.80333 D47 1.23858 -0.00081 0.00000 -0.05493 -0.05503 1.18355 D48 -3.02920 -0.00035 0.00000 -0.05860 -0.05864 -3.08784 D49 -0.94483 -0.00145 0.00000 -0.06815 -0.06814 -1.01296 D50 -0.54717 -0.00023 0.00000 -0.05597 -0.05577 -0.60295 D51 1.46823 0.00023 0.00000 -0.05964 -0.05938 1.40885 D52 -2.73058 -0.00087 0.00000 -0.06919 -0.06888 -2.79946 D53 -0.27358 0.00096 0.00000 0.10393 0.10442 -0.16916 D54 1.53524 0.00093 0.00000 0.13361 0.13323 1.66847 D55 -1.97630 0.00089 0.00000 0.04906 0.04888 -1.92743 D56 -1.99147 0.00009 0.00000 0.06817 0.06940 -1.92207 D57 -0.18265 0.00006 0.00000 0.09786 0.09820 -0.08445 D58 2.58899 0.00002 0.00000 0.01330 0.01385 2.60284 D59 1.68122 0.00013 0.00000 0.04261 0.04317 1.72438 D60 -2.79315 0.00011 0.00000 0.07229 0.07197 -2.72118 D61 -0.02150 0.00007 0.00000 -0.01226 -0.01238 -0.03389 D62 1.90882 -0.00102 0.00000 -0.02767 -0.02950 1.87931 D63 -1.24041 -0.00024 0.00000 -0.01098 -0.01258 -1.25299 D64 -2.71704 -0.00058 0.00000 -0.02916 -0.02884 -2.74588 D65 0.41692 0.00019 0.00000 -0.01247 -0.01191 0.40500 D66 -0.06437 0.00000 0.00000 -0.00002 0.00046 -0.06391 D67 3.06959 0.00078 0.00000 0.01667 0.01739 3.08697 D68 -1.77603 0.00072 0.00000 -0.02315 -0.02197 -1.79800 D69 1.36777 0.00055 0.00000 -0.02965 -0.02871 1.33906 D70 0.09985 -0.00027 0.00000 0.01999 0.01950 0.11934 D71 -3.03954 -0.00044 0.00000 0.01350 0.01275 -3.02679 D72 2.89488 0.00010 0.00000 -0.05402 -0.05334 2.84154 D73 -0.24451 -0.00007 0.00000 -0.06052 -0.06009 -0.30459 D74 -0.34929 0.00075 0.00000 0.05972 0.05935 -0.28994 D75 1.79616 0.00135 0.00000 0.06293 0.06255 1.85870 D76 -2.46101 0.00114 0.00000 0.06722 0.06694 -2.39406 D77 -2.53587 -0.00029 0.00000 0.04586 0.04577 -2.49010 D78 -0.39042 0.00031 0.00000 0.04907 0.04896 -0.34146 D79 1.63560 0.00010 0.00000 0.05336 0.05336 1.68896 D80 1.70241 0.00027 0.00000 0.05235 0.05219 1.75461 D81 -2.43532 0.00087 0.00000 0.05556 0.05539 -2.37993 D82 -0.40930 0.00066 0.00000 0.05985 0.05978 -0.34951 D83 0.12801 0.00009 0.00000 0.01453 0.01402 0.14202 D84 -3.00665 -0.00064 0.00000 -0.00080 -0.00117 -3.00781 D85 -0.14085 -0.00008 0.00000 -0.02190 -0.02146 -0.16231 D86 2.99879 0.00007 0.00000 -0.01619 -0.01549 2.98330 Item Value Threshold Converged? Maximum Force 0.016469 0.000450 NO RMS Force 0.001782 0.000300 NO Maximum Displacement 0.267068 0.001800 NO RMS Displacement 0.065962 0.001200 NO Predicted change in Energy=-2.293786D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.576395 -0.225663 0.086633 2 6 0 6.932985 -0.416454 0.326899 3 6 0 5.961627 2.126339 0.281597 4 6 0 5.084392 1.084217 0.017514 5 1 0 4.972519 -1.047561 -0.287639 6 1 0 4.120021 1.276217 -0.444765 7 6 0 7.735698 0.527774 -1.550128 8 1 0 8.699551 0.088910 -1.323782 9 6 0 7.395515 1.875389 -1.480043 10 1 0 8.019888 2.681865 -1.119495 11 1 0 5.651057 3.149250 0.083297 12 1 0 7.347881 -1.415742 0.213269 13 6 0 7.003255 1.908103 1.360309 14 1 0 7.730008 2.725908 1.393249 15 1 0 6.462446 1.940533 2.315981 16 6 0 7.708243 0.530112 1.224937 17 1 0 8.730477 0.645030 0.847951 18 1 0 7.809812 0.068095 2.214992 19 6 0 6.886356 -0.091596 -2.592928 20 6 0 6.365087 2.134488 -2.505374 21 8 0 6.009878 0.891993 -3.049666 22 8 0 6.863717 -1.217277 -3.031955 23 8 0 5.856822 3.159463 -2.876633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390852 0.000000 3 C 2.391303 2.722387 0.000000 4 C 1.400939 2.401048 1.387551 0.000000 5 H 1.086399 2.149275 3.372834 2.156412 0.000000 6 H 2.158483 3.372443 2.154489 1.086544 2.480199 7 C 2.812338 2.249254 3.009644 3.129944 3.422093 8 H 3.441269 2.469999 3.771550 3.982346 4.031864 9 C 3.190312 2.954914 2.285255 2.865295 3.979494 10 H 3.984862 3.587896 2.551100 3.530213 4.887439 11 H 3.375741 3.796963 1.087255 2.142381 4.267462 12 H 2.137871 1.087946 3.804302 3.378091 2.455364 13 C 2.865508 2.544885 1.515333 2.482724 3.946590 14 H 3.880343 3.412739 2.173114 3.403979 4.966709 15 H 3.232257 3.119815 2.103345 2.813407 4.234079 16 C 2.532136 1.517724 2.547254 2.941003 3.501589 17 H 3.359456 2.151562 3.190857 3.765162 4.275123 18 H 3.099090 2.137407 3.374934 3.645453 3.944374 19 C 2.985635 2.938214 3.746633 3.382901 3.144996 20 C 3.593166 3.853776 2.816035 3.017981 4.121047 21 O 3.357593 3.737025 3.552922 3.209527 3.530832 22 O 3.516545 3.453696 4.793033 4.214514 3.337170 23 O 4.507622 4.920155 3.324567 3.644088 5.018359 6 7 8 9 10 6 H 0.000000 7 C 3.854233 0.000000 8 H 4.811908 1.082980 0.000000 9 C 3.487072 1.391654 2.217303 0.000000 10 H 4.200008 2.215021 2.688325 1.081777 0.000000 11 H 2.476121 3.726385 4.543002 2.666437 2.697502 12 H 4.254261 2.652777 2.540377 3.701502 4.360991 13 C 3.459856 3.303396 3.659403 2.867497 2.789567 14 H 4.302546 3.673594 3.908456 3.015141 2.529793 15 H 3.681031 4.308579 4.656289 3.909560 3.844177 16 C 4.027396 2.775201 2.770076 3.037184 3.197425 17 H 4.829681 2.598868 2.242019 2.952196 2.919671 18 H 4.706211 3.793801 3.648971 4.134155 4.242020 19 C 3.760070 1.480687 2.220584 2.316633 3.338860 20 C 3.165921 2.317887 3.321185 1.476556 2.226802 21 O 3.241095 2.315109 3.295142 2.313174 3.312000 22 O 4.520944 2.449769 2.827413 3.500832 4.494168 23 O 3.532290 3.495079 4.463266 2.442721 2.827451 11 12 13 14 15 11 H 0.000000 12 H 4.871885 0.000000 13 C 2.235988 3.533046 0.000000 14 H 2.493437 4.323383 1.094559 0.000000 15 H 2.665375 4.058322 1.098560 1.753556 0.000000 16 C 3.520687 2.222539 1.553767 2.202344 2.175242 17 H 4.042109 2.561478 2.200264 2.372413 2.996233 18 H 4.324103 2.534175 2.183265 2.783092 2.309031 19 C 4.380780 3.137055 4.431766 4.953755 5.329788 20 C 2.870679 4.578323 3.924540 4.172774 4.826236 21 O 3.878069 4.214575 4.633266 5.105055 5.485838 22 O 5.499264 3.287139 5.392537 5.990125 6.223600 23 O 2.967091 5.718675 4.564196 4.682807 5.368035 16 17 18 19 20 16 C 0.000000 17 H 1.095576 0.000000 18 H 1.097263 1.746219 0.000000 19 C 3.954506 3.972789 4.898405 0.000000 20 C 4.277068 4.365586 5.351548 2.287977 0.000000 21 O 4.613853 4.759629 5.624518 1.394371 1.402220 22 O 4.678432 4.691124 5.484316 1.208476 3.429322 23 O 5.211921 5.334115 6.268602 3.421960 1.202804 21 22 23 21 O 0.000000 22 O 2.275605 0.000000 23 O 2.279207 4.493753 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 -1.001908 0.876344 1.372741 2 6 0 -1.376599 1.385082 0.133684 3 6 0 -1.247496 -1.315839 0.449513 4 6 0 -0.890698 -0.512087 1.522815 5 1 0 -0.564227 1.534721 2.117882 6 1 0 -0.334655 -0.922826 2.361079 7 6 0 0.404827 0.699370 -1.056049 8 1 0 0.084909 1.353994 -1.857276 9 6 0 0.362041 -0.691602 -1.047853 10 1 0 -0.063967 -1.329796 -1.810392 11 1 0 -1.024483 -2.379501 0.481342 12 1 0 -1.299914 2.457060 -0.035457 13 6 0 -2.424467 -0.872789 -0.395873 14 1 0 -2.534918 -1.490909 -1.292416 15 1 0 -3.320946 -1.053462 0.212827 16 6 0 -2.353320 0.637179 -0.755216 17 1 0 -2.081882 0.780295 -1.806941 18 1 0 -3.346040 1.090948 -0.643034 19 6 0 1.531256 1.114714 -0.189398 20 6 0 1.484554 -1.172609 -0.217903 21 8 0 2.068622 -0.042778 0.372493 22 8 0 1.976450 2.209679 0.062135 23 8 0 1.899551 -2.282789 -0.012926 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2248663 0.8476047 0.6473938 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 813.8108103189 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= 8.48D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 -0.015722 -0.000511 -0.003315 Ang= -1.84 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. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.681846711 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 -0.001918189 -0.001392105 -0.000369257 2 6 0.003149194 -0.001953733 0.000612986 3 6 0.000483743 0.003136169 0.002030196 4 6 -0.001859559 0.000541512 -0.001448871 5 1 0.000221297 -0.000413019 -0.000139572 6 1 -0.000129948 -0.000076610 0.000028800 7 6 0.003022505 -0.003701588 0.000008357 8 1 -0.000749552 0.000749312 0.000689564 9 6 -0.000384651 0.003119123 0.000155010 10 1 0.000143104 0.000062334 -0.000242085 11 1 -0.000105443 -0.000096836 0.000333208 12 1 -0.000199911 0.000059367 -0.000366882 13 6 0.000673923 -0.001139688 0.000165805 14 1 0.000284392 -0.000249548 -0.001006819 15 1 0.000701747 0.000506644 0.000308836 16 6 -0.000483182 0.001276361 -0.000693992 17 1 0.000528368 -0.000152016 0.001347386 18 1 -0.001160236 -0.000144217 0.000119211 19 6 -0.000783502 -0.007817638 -0.004100338 20 6 0.000225220 -0.000135286 0.000053066 21 8 -0.003353746 0.000060910 -0.002762574 22 8 0.000957878 0.010113592 0.004545008 23 8 0.000736548 -0.002353040 0.000732953 ------------------------------------------------------------------- Cartesian Forces: Max 0.010113592 RMS 0.002128127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011085241 RMS 0.001083198 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 --- -0.04690 -0.00230 0.00307 0.00633 0.00801 Eigenvalues --- 0.01212 0.01343 0.01445 0.01519 0.01897 Eigenvalues --- 0.01989 0.02385 0.02484 0.02496 0.02749 Eigenvalues --- 0.03108 0.03401 0.03988 0.04083 0.04198 Eigenvalues --- 0.04250 0.04516 0.04549 0.05247 0.06513 Eigenvalues --- 0.06925 0.07027 0.07715 0.07984 0.08042 Eigenvalues --- 0.08898 0.09094 0.09829 0.10133 0.11218 Eigenvalues --- 0.11299 0.14068 0.15563 0.17750 0.20292 Eigenvalues --- 0.22765 0.23179 0.26657 0.27774 0.27928 Eigenvalues --- 0.28605 0.28788 0.28925 0.29075 0.29140 Eigenvalues --- 0.29454 0.29533 0.29655 0.29850 0.30041 Eigenvalues --- 0.30607 0.32313 0.33230 0.34239 0.39498 Eigenvalues --- 0.60929 0.64500 0.66441 Eigenvectors required to have negative eigenvalues: R4 R8 D3 D20 D58 1 0.57513 0.52238 -0.15056 0.14579 0.14506 D6 D33 D60 D22 D65 1 -0.13117 0.12820 -0.12564 0.12449 -0.12282 RFO step: Lambda0=3.795743433D-06 Lambda=-4.40976844D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09061059 RMS(Int)= 0.00781245 Iteration 2 RMS(Cart)= 0.00740070 RMS(Int)= 0.00114918 Iteration 3 RMS(Cart)= 0.00007232 RMS(Int)= 0.00114687 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00114687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62833 0.00227 0.00000 0.01684 0.01713 2.64546 R2 2.64739 0.00203 0.00000 0.02269 0.02310 2.67049 R3 2.05300 0.00024 0.00000 0.00204 0.00204 2.05503 R4 4.25047 0.00036 0.00000 0.00288 0.00279 4.25326 R5 2.05592 -0.00010 0.00000 -0.00146 -0.00146 2.05446 R6 2.86808 0.00080 0.00000 -0.00268 -0.00269 2.86539 R7 2.62209 0.00234 0.00000 0.02192 0.02199 2.64408 R8 4.31851 0.00051 0.00000 0.03287 0.03262 4.35113 R9 2.05461 -0.00012 0.00000 -0.00164 -0.00164 2.05297 R10 2.86356 0.00077 0.00000 -0.00160 -0.00152 2.86204 R11 2.05327 0.00009 0.00000 0.00071 0.00071 2.05398 R12 2.04654 -0.00083 0.00000 -0.00788 -0.00788 2.03866 R13 2.62985 0.00141 0.00000 0.00712 0.00590 2.63575 R14 2.79809 0.00053 0.00000 0.00950 0.00911 2.80720 R15 2.04426 0.00005 0.00000 0.00023 0.00023 2.04450 R16 2.79029 0.00060 0.00000 0.00374 0.00371 2.79400 R17 2.06842 -0.00002 0.00000 0.00071 0.00071 2.06913 R18 2.07598 -0.00006 0.00000 -0.00044 -0.00044 2.07553 R19 2.93619 0.00000 0.00000 0.00721 0.00738 2.94357 R20 2.07034 0.00001 0.00000 0.00044 0.00044 2.07077 R21 2.07353 0.00006 0.00000 0.00209 0.00209 2.07562 R22 2.63498 0.00136 0.00000 0.00871 0.00921 2.64419 R23 2.28369 -0.01109 0.00000 -0.04551 -0.04551 2.23818 R24 2.64981 0.00083 0.00000 0.00405 0.00471 2.65453 R25 2.27297 -0.00255 0.00000 -0.00656 -0.00656 2.26641 A1 2.07068 -0.00020 0.00000 0.00131 0.00006 2.07074 A2 2.09196 -0.00030 0.00000 -0.00977 -0.00916 2.08281 A3 2.08881 0.00052 0.00000 0.00665 0.00724 2.09605 A4 1.71767 -0.00018 0.00000 0.00146 0.00190 1.71957 A5 2.07136 -0.00016 0.00000 -0.00109 -0.00119 2.07017 A6 2.11167 -0.00037 0.00000 -0.02088 -0.02214 2.08952 A7 1.73385 0.00022 0.00000 0.00543 0.00613 1.73998 A8 1.62049 -0.00006 0.00000 0.02466 0.02300 1.64348 A9 2.02623 0.00055 0.00000 0.00917 0.01021 2.03644 A10 1.73909 -0.00030 0.00000 -0.02540 -0.02467 1.71441 A11 2.08438 -0.00024 0.00000 -0.00572 -0.00567 2.07871 A12 2.05093 -0.00006 0.00000 0.02794 0.02548 2.07641 A13 1.71322 0.00019 0.00000 0.00403 0.00463 1.71785 A14 1.67261 -0.00020 0.00000 -0.02339 -0.02415 1.64846 A15 2.05068 0.00045 0.00000 -0.00146 -0.00025 2.05044 A16 2.06101 -0.00015 0.00000 0.00750 0.00602 2.06702 A17 2.09199 0.00002 0.00000 -0.00720 -0.00639 2.08560 A18 2.10527 0.00014 0.00000 -0.00232 -0.00165 2.10362 A19 1.54388 -0.00018 0.00000 0.00301 0.00444 1.54832 A20 1.85172 0.00020 0.00000 0.02683 0.02443 1.87615 A21 1.77972 0.00026 0.00000 -0.02708 -0.02604 1.75369 A22 2.21360 -0.00013 0.00000 -0.01215 -0.01262 2.20098 A23 2.08082 0.00081 0.00000 0.01973 0.01991 2.10073 A24 1.87582 -0.00075 0.00000 -0.00944 -0.00899 1.86683 A25 1.87396 0.00026 0.00000 -0.00271 -0.00555 1.86841 A26 1.59415 -0.00024 0.00000 -0.03103 -0.03050 1.56366 A27 1.64903 0.00027 0.00000 0.03617 0.03829 1.68732 A28 2.21132 -0.00016 0.00000 0.00003 -0.00007 2.21126 A29 1.88130 -0.00061 0.00000 -0.00716 -0.00738 1.87392 A30 2.09833 0.00070 0.00000 0.00951 0.00989 2.10822 A31 1.95005 -0.00003 0.00000 -0.01803 -0.01537 1.93468 A32 1.85108 -0.00008 0.00000 0.00669 0.00764 1.85872 A33 1.95799 0.00038 0.00000 0.02056 0.01454 1.97253 A34 1.85316 0.00010 0.00000 -0.00596 -0.00685 1.84631 A35 1.94334 -0.00023 0.00000 -0.00396 -0.00274 1.94061 A36 1.90217 -0.00015 0.00000 0.00015 0.00234 1.90450 A37 1.95293 0.00075 0.00000 0.02903 0.02305 1.97599 A38 1.91604 0.00008 0.00000 0.01228 0.01329 1.92933 A39 1.89501 -0.00033 0.00000 -0.02748 -0.02499 1.87002 A40 1.93939 -0.00039 0.00000 -0.00087 0.00038 1.93977 A41 1.91433 -0.00021 0.00000 -0.01047 -0.00854 1.90579 A42 1.84240 0.00007 0.00000 -0.00543 -0.00628 1.83612 A43 1.87149 0.00188 0.00000 0.02031 0.01919 1.89068 A44 2.28662 -0.00200 0.00000 -0.02919 -0.02863 2.25799 A45 2.12504 0.00013 0.00000 0.00884 0.00938 2.13441 A46 1.86590 0.00189 0.00000 0.02464 0.02412 1.89001 A47 2.28997 -0.00058 0.00000 -0.01111 -0.01085 2.27912 A48 2.12731 -0.00131 0.00000 -0.01353 -0.01327 2.11404 A49 1.91630 -0.00242 0.00000 -0.03026 -0.03002 1.88628 D1 -1.11969 -0.00004 0.00000 -0.01415 -0.01305 -1.13274 D2 -2.96177 -0.00014 0.00000 -0.02111 -0.02108 -2.98286 D3 0.59906 -0.00032 0.00000 0.01114 0.00994 0.60900 D4 1.75318 0.00011 0.00000 -0.02058 -0.01945 1.73373 D5 -0.08889 0.00001 0.00000 -0.02754 -0.02749 -0.11638 D6 -2.81124 -0.00016 0.00000 0.00471 0.00353 -2.80771 D7 -0.07387 0.00010 0.00000 0.03812 0.03801 -0.03585 D8 2.83133 0.00015 0.00000 0.02839 0.02857 2.85990 D9 -2.94724 0.00007 0.00000 0.04712 0.04705 -2.90019 D10 -0.04204 0.00012 0.00000 0.03739 0.03761 -0.00443 D11 -2.91550 -0.00020 0.00000 -0.09597 -0.09610 -3.01160 D12 1.13278 -0.00004 0.00000 -0.08930 -0.08925 1.04353 D13 -0.82856 0.00061 0.00000 -0.07745 -0.07703 -0.90559 D14 -0.80253 -0.00037 0.00000 -0.09522 -0.09512 -0.89765 D15 -3.03744 -0.00021 0.00000 -0.08855 -0.08826 -3.12570 D16 1.28440 0.00045 0.00000 -0.07671 -0.07605 1.20836 D17 1.24007 0.00021 0.00000 -0.07991 -0.07861 1.16147 D18 -0.99484 0.00038 0.00000 -0.07323 -0.07175 -1.06659 D19 -2.95618 0.00103 0.00000 -0.06139 -0.05953 -3.01571 D20 -0.37152 -0.00021 0.00000 -0.13800 -0.13764 -0.50916 D21 -2.53333 -0.00028 0.00000 -0.16620 -0.16512 -2.69845 D22 1.74381 -0.00022 0.00000 -0.15114 -0.15084 1.59297 D23 1.40144 -0.00053 0.00000 -0.12454 -0.12547 1.27597 D24 -0.76037 -0.00060 0.00000 -0.15274 -0.15295 -0.91332 D25 -2.76641 -0.00054 0.00000 -0.13768 -0.13867 -2.90509 D26 -3.10414 -0.00022 0.00000 -0.10444 -0.10479 3.07425 D27 1.01723 -0.00029 0.00000 -0.13263 -0.13227 0.88496 D28 -0.98881 -0.00024 0.00000 -0.11757 -0.11799 -1.10681 D29 1.13918 -0.00004 0.00000 -0.00364 -0.00431 1.13487 D30 -1.76414 -0.00008 0.00000 0.00685 0.00589 -1.75826 D31 2.97418 -0.00008 0.00000 -0.01671 -0.01590 2.95828 D32 0.07086 -0.00012 0.00000 -0.00622 -0.00571 0.06515 D33 -0.63779 0.00038 0.00000 0.03007 0.03137 -0.60642 D34 2.74207 0.00034 0.00000 0.04056 0.04157 2.78364 D35 -0.83384 -0.00052 0.00000 -0.09559 -0.09518 -0.92902 D36 -3.09090 -0.00032 0.00000 -0.08171 -0.08133 3.11096 D37 1.08988 -0.00102 0.00000 -0.09067 -0.09026 0.99962 D38 -2.96065 -0.00024 0.00000 -0.08377 -0.08392 -3.04456 D39 1.06548 -0.00004 0.00000 -0.06989 -0.07006 0.99542 D40 -1.03693 -0.00074 0.00000 -0.07885 -0.07899 -1.11592 D41 1.24711 -0.00070 0.00000 -0.07791 -0.07930 1.16782 D42 -1.00994 -0.00050 0.00000 -0.06403 -0.06544 -1.07538 D43 -3.11235 -0.00119 0.00000 -0.07299 -0.07437 3.09646 D44 2.99984 -0.00052 0.00000 -0.16208 -0.16256 2.83728 D45 -1.27155 -0.00046 0.00000 -0.17443 -0.17409 -1.44564 D46 0.80333 -0.00049 0.00000 -0.15869 -0.15806 0.64527 D47 1.18355 -0.00004 0.00000 -0.12625 -0.12575 1.05780 D48 -3.08784 0.00002 0.00000 -0.13861 -0.13728 3.05807 D49 -1.01296 -0.00001 0.00000 -0.12286 -0.12124 -1.13421 D50 -0.60295 -0.00025 0.00000 -0.11758 -0.11768 -0.72062 D51 1.40885 -0.00019 0.00000 -0.12994 -0.12921 1.27964 D52 -2.79946 -0.00022 0.00000 -0.11419 -0.11317 -2.91263 D53 -0.16916 0.00025 0.00000 0.10359 0.10434 -0.06482 D54 1.66847 0.00007 0.00000 0.05925 0.05859 1.72705 D55 -1.92743 0.00008 0.00000 0.06696 0.06657 -1.86086 D56 -1.92207 0.00037 0.00000 0.08299 0.08433 -1.83775 D57 -0.08445 0.00019 0.00000 0.03866 0.03858 -0.04587 D58 2.60284 0.00020 0.00000 0.04637 0.04656 2.64940 D59 1.72438 0.00032 0.00000 0.08073 0.08158 1.80596 D60 -2.72118 0.00014 0.00000 0.03640 0.03583 -2.68535 D61 -0.03389 0.00015 0.00000 0.04411 0.04381 0.00992 D62 1.87931 -0.00018 0.00000 -0.03427 -0.03621 1.84310 D63 -1.25299 -0.00008 0.00000 -0.02844 -0.02996 -1.28295 D64 -2.74588 -0.00002 0.00000 -0.04128 -0.04144 -2.78732 D65 0.40500 0.00008 0.00000 -0.03545 -0.03520 0.36981 D66 -0.06391 -0.00025 0.00000 -0.04922 -0.04931 -0.11322 D67 3.08697 -0.00015 0.00000 -0.04339 -0.04306 3.04391 D68 -1.79800 -0.00017 0.00000 -0.03174 -0.02996 -1.82796 D69 1.33906 -0.00021 0.00000 -0.03208 -0.03034 1.30872 D70 0.11934 0.00008 0.00000 -0.02270 -0.02325 0.09609 D71 -3.02679 0.00004 0.00000 -0.02304 -0.02362 -3.05041 D72 2.84154 -0.00014 0.00000 -0.01812 -0.01854 2.82300 D73 -0.30459 -0.00018 0.00000 -0.01846 -0.01891 -0.32351 D74 -0.28994 0.00036 0.00000 0.19397 0.19516 -0.09479 D75 1.85870 0.00072 0.00000 0.23027 0.23018 2.08889 D76 -2.39406 0.00044 0.00000 0.21675 0.21760 -2.17646 D77 -2.49010 0.00029 0.00000 0.20508 0.20651 -2.28360 D78 -0.34146 0.00064 0.00000 0.24138 0.24153 -0.09992 D79 1.68896 0.00036 0.00000 0.22785 0.22895 1.91791 D80 1.75461 0.00039 0.00000 0.21457 0.21503 1.96964 D81 -2.37993 0.00074 0.00000 0.25087 0.25006 -2.12987 D82 -0.34951 0.00046 0.00000 0.23735 0.23747 -0.11204 D83 0.14202 0.00008 0.00000 0.03234 0.03185 0.17387 D84 -3.00781 -0.00003 0.00000 0.02691 0.02588 -2.98193 D85 -0.16231 -0.00001 0.00000 -0.00623 -0.00546 -0.16778 D86 2.98330 0.00002 0.00000 -0.00592 -0.00513 2.97818 Item Value Threshold Converged? Maximum Force 0.011085 0.000450 NO RMS Force 0.001083 0.000300 NO Maximum Displacement 0.397857 0.001800 NO RMS Displacement 0.092362 0.001200 NO Predicted change in Energy=-4.258019D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.560099 -0.213585 0.050114 2 6 0 6.921522 -0.431023 0.293055 3 6 0 5.972239 2.150481 0.330979 4 6 0 5.076063 1.114091 0.047274 5 1 0 4.961143 -1.013273 -0.379253 6 1 0 4.104529 1.328582 -0.390350 7 6 0 7.752770 0.579844 -1.538054 8 1 0 8.729423 0.208094 -1.270123 9 6 0 7.342760 1.912560 -1.503864 10 1 0 7.925840 2.759954 -1.168528 11 1 0 5.661249 3.178114 0.165191 12 1 0 7.322995 -1.430930 0.148308 13 6 0 7.078841 1.908717 1.336353 14 1 0 7.867042 2.662216 1.237030 15 1 0 6.637759 2.066869 2.329708 16 6 0 7.665125 0.467507 1.262006 17 1 0 8.734634 0.487700 1.024235 18 1 0 7.599276 -0.000702 2.253397 19 6 0 6.959591 -0.090470 -2.600257 20 6 0 6.288995 2.076533 -2.527932 21 8 0 5.998676 0.812712 -3.068018 22 8 0 7.049592 -1.193511 -3.022143 23 8 0 5.713467 3.058908 -2.904904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399919 0.000000 3 C 2.416103 2.750771 0.000000 4 C 1.413160 2.419402 1.399188 0.000000 5 H 1.087476 2.152696 3.396481 2.172742 0.000000 6 H 2.165865 3.390974 2.164296 1.086922 2.493631 7 C 2.821279 2.250729 3.021667 3.156493 3.416727 8 H 3.459112 2.473964 3.733424 3.987908 4.060212 9 C 3.180130 2.983076 2.302517 2.860333 3.936667 10 H 3.990458 3.650645 2.537032 3.508315 4.863088 11 H 3.395158 3.824985 1.086384 2.148613 4.284191 12 H 2.144615 1.087173 3.832024 3.396475 2.455830 13 C 2.909494 2.566633 1.514527 2.510832 3.995744 14 H 3.873111 3.369455 2.161730 3.406138 4.956394 15 H 3.399760 3.235419 2.108275 2.925095 4.431340 16 C 2.522638 1.516301 2.562239 2.932045 3.492557 17 H 3.393874 2.160104 3.297918 3.838223 4.296734 18 H 3.009654 2.118365 3.312178 3.532187 3.862110 19 C 2.999700 2.913534 3.819538 3.465266 3.127014 20 C 3.524521 3.826995 2.877356 3.004861 3.990853 21 O 3.311855 3.700721 3.652877 3.262989 3.411767 22 O 3.552127 3.404162 4.856583 4.317542 3.373273 23 O 4.411901 4.885280 3.370926 3.592208 4.850522 6 7 8 9 10 6 H 0.000000 7 C 3.897113 0.000000 8 H 4.839332 1.078812 0.000000 9 C 3.473771 1.394779 2.209677 0.000000 10 H 4.154131 2.217968 2.677322 1.081900 0.000000 11 H 2.480478 3.745198 4.504979 2.686047 2.661209 12 H 4.273591 2.659273 2.583870 3.729476 4.434071 13 C 3.487778 3.237638 3.522820 2.852456 2.777848 14 H 4.310852 3.471371 3.612787 2.889525 2.408260 15 H 3.789596 4.291162 4.559482 3.900911 3.791724 16 C 4.018653 2.803682 2.758931 3.137217 3.351235 17 H 4.913858 2.745518 2.311338 3.218512 3.259677 18 H 4.579263 3.838710 3.706214 4.224143 4.408791 19 C 3.879275 1.485507 2.233989 2.315389 3.332927 20 C 3.146518 2.315723 3.320969 1.478521 2.234794 21 O 3.320214 2.339202 3.324901 2.337265 3.333733 22 O 4.686222 2.416975 2.802838 3.469697 4.453491 23 O 3.450462 3.488953 4.460453 2.435493 2.828245 11 12 13 14 15 11 H 0.000000 12 H 4.899487 0.000000 13 C 2.234403 3.553070 0.000000 14 H 2.506095 4.270263 1.094937 0.000000 15 H 2.621750 4.178833 1.098325 1.749148 0.000000 16 C 3.544843 2.227429 1.557672 2.204119 2.180235 17 H 4.173964 2.537934 2.204169 2.350855 2.931709 18 H 4.268656 2.559938 2.181216 2.862837 2.281487 19 C 4.474040 3.079531 4.416772 4.808900 5.390940 20 C 2.976652 4.531414 3.947749 4.124099 4.870153 21 O 4.020277 4.139143 4.665456 5.044294 5.578242 22 O 5.585490 3.191062 5.349875 5.803051 6.280285 23 O 3.072852 5.663156 4.601679 4.685175 5.407367 16 17 18 19 20 16 C 0.000000 17 H 1.095807 0.000000 18 H 1.098368 1.743105 0.000000 19 C 3.965627 4.077009 4.896450 0.000000 20 C 4.341235 4.596023 5.375207 2.269544 0.000000 21 O 4.652454 4.933319 5.616140 1.399248 1.404714 22 O 4.635924 4.694572 5.436568 1.184393 3.393514 23 O 5.280858 5.583609 6.286936 3.400620 1.199334 21 22 23 21 O 0.000000 22 O 2.265272 0.000000 23 O 2.270099 4.458929 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 -0.955321 0.765238 1.438064 2 6 0 -1.330984 1.387083 0.241418 3 6 0 -1.313931 -1.361526 0.349108 4 6 0 -0.924746 -0.646735 1.487236 5 1 0 -0.455011 1.348620 2.207452 6 1 0 -0.394736 -1.142700 2.296253 7 6 0 0.390531 0.710464 -1.040907 8 1 0 0.031311 1.360330 -1.823512 9 6 0 0.376717 -0.684122 -1.059586 10 1 0 -0.029211 -1.316268 -1.838123 11 1 0 -1.133958 -2.432201 0.310425 12 1 0 -1.211624 2.464192 0.154615 13 6 0 -2.421919 -0.807152 -0.521997 14 1 0 -2.414680 -1.279899 -1.509592 15 1 0 -3.368054 -1.109227 -0.053066 16 6 0 -2.384229 0.745529 -0.640767 17 1 0 -2.256004 1.059186 -1.682866 18 1 0 -3.356333 1.154826 -0.334331 19 6 0 1.537916 1.121142 -0.191447 20 6 0 1.499205 -1.147934 -0.216423 21 8 0 2.085877 -0.026263 0.392586 22 8 0 1.966050 2.204976 0.020196 23 8 0 1.916683 -2.253562 -0.012214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2279913 0.8414183 0.6443018 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 812.4299343060 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= 8.64D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999778 -0.020974 -0.001060 0.001748 Ang= -2.42 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. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.682107739 A.U. after 13 cycles NFock= 13 Conv=0.80D-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 0.004845671 0.005106866 0.000464309 2 6 -0.008496538 0.003989117 -0.000633486 3 6 -0.005418737 -0.009262025 -0.002400380 4 6 0.007610938 -0.001563628 0.001774162 5 1 -0.000727200 0.000976505 0.000746760 6 1 0.000367571 0.000462968 0.000264760 7 6 -0.003416753 0.006207549 -0.002121212 8 1 0.001720031 -0.001621105 -0.000433556 9 6 -0.000140245 -0.003769451 -0.000541939 10 1 -0.000835870 0.000371314 -0.000747313 11 1 -0.000040844 0.000523702 0.000416062 12 1 0.000712952 0.000169015 -0.000645447 13 6 -0.000952754 0.000278344 -0.000372705 14 1 0.000093913 -0.000052800 -0.000392037 15 1 0.000387726 0.000289176 0.000159061 16 6 0.000723011 -0.001282558 0.001183238 17 1 -0.000151030 -0.000079843 -0.000464284 18 1 -0.000355427 0.000214205 -0.000163489 19 6 0.000540226 0.021122723 0.013326378 20 6 -0.001061451 0.000384780 -0.000423326 21 8 0.005744819 0.002221039 0.004922178 22 8 0.000856218 -0.029194037 -0.012950522 23 8 -0.002006228 0.004508144 -0.000967210 ------------------------------------------------------------------- Cartesian Forces: Max 0.029194037 RMS 0.005571963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031866550 RMS 0.002925927 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 11 19 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 --- -0.04545 -0.00058 0.00201 0.00632 0.00804 Eigenvalues --- 0.01241 0.01363 0.01465 0.01534 0.01911 Eigenvalues --- 0.02007 0.02369 0.02483 0.02516 0.02761 Eigenvalues --- 0.03115 0.03446 0.03984 0.04088 0.04205 Eigenvalues --- 0.04249 0.04514 0.04553 0.05262 0.06527 Eigenvalues --- 0.06928 0.07015 0.07739 0.07951 0.08047 Eigenvalues --- 0.08894 0.09101 0.09844 0.10163 0.11227 Eigenvalues --- 0.11304 0.14141 0.15731 0.17939 0.20345 Eigenvalues --- 0.22753 0.23188 0.26848 0.27813 0.27951 Eigenvalues --- 0.28622 0.28811 0.28939 0.29094 0.29181 Eigenvalues --- 0.29463 0.29532 0.29655 0.29855 0.30083 Eigenvalues --- 0.30645 0.32350 0.33594 0.34443 0.39693 Eigenvalues --- 0.61857 0.64924 0.66824 Eigenvectors required to have negative eigenvalues: R4 R8 D3 D60 D20 1 0.56008 0.54630 -0.14354 -0.13717 0.13513 D58 D33 D46 D55 D6 1 0.13376 0.13297 -0.12618 0.12298 -0.11835 RFO step: Lambda0=4.550488657D-05 Lambda=-4.04749122D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.999 Iteration 1 RMS(Cart)= 0.10504715 RMS(Int)= 0.00454771 Iteration 2 RMS(Cart)= 0.00654647 RMS(Int)= 0.00144606 Iteration 3 RMS(Cart)= 0.00001839 RMS(Int)= 0.00144601 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00144601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64546 -0.00594 0.00000 -0.02851 -0.02903 2.61644 R2 2.67049 -0.00630 0.00000 -0.03144 -0.03185 2.63863 R3 2.05503 -0.00061 0.00000 -0.00224 -0.00224 2.05280 R4 4.25326 -0.00003 0.00000 0.10855 0.10723 4.36049 R5 2.05446 0.00019 0.00000 0.00104 0.00104 2.05550 R6 2.86539 -0.00136 0.00000 -0.00661 -0.00583 2.85956 R7 2.64408 -0.00805 0.00000 -0.02447 -0.02436 2.61972 R8 4.35113 -0.00006 0.00000 -0.18681 -0.18633 4.16480 R9 2.05297 0.00045 0.00000 0.00341 0.00341 2.05637 R10 2.86204 -0.00126 0.00000 0.00435 0.00495 2.86699 R11 2.05398 -0.00034 0.00000 -0.00101 -0.00101 2.05298 R12 2.03866 0.00201 0.00000 0.00694 0.00694 2.04560 R13 2.63575 -0.00022 0.00000 -0.00182 -0.00288 2.63287 R14 2.80720 -0.00098 0.00000 -0.03184 -0.03144 2.77576 R15 2.04450 -0.00039 0.00000 0.00025 0.00025 2.04474 R16 2.79400 -0.00124 0.00000 0.00991 0.00967 2.80367 R17 2.06913 0.00006 0.00000 0.00062 0.00062 2.06975 R18 2.07553 0.00003 0.00000 -0.00165 -0.00165 2.07389 R19 2.94357 -0.00200 0.00000 0.00472 0.00657 2.95014 R20 2.07077 -0.00006 0.00000 -0.00184 -0.00184 2.06894 R21 2.07562 -0.00021 0.00000 -0.00077 -0.00077 2.07485 R22 2.64419 -0.00017 0.00000 0.01815 0.01815 2.66234 R23 2.23818 0.03187 0.00000 0.07055 0.07055 2.30873 R24 2.65453 -0.00148 0.00000 -0.02611 -0.02652 2.62801 R25 2.26641 0.00496 0.00000 0.00851 0.00851 2.27492 A1 2.07074 0.00069 0.00000 -0.00073 -0.00184 2.06890 A2 2.08281 0.00081 0.00000 0.02021 0.02060 2.10341 A3 2.09605 -0.00137 0.00000 -0.01063 -0.01067 2.08538 A4 1.71957 -0.00001 0.00000 0.01357 0.01330 1.73287 A5 2.07017 0.00080 0.00000 0.00870 0.00849 2.07866 A6 2.08952 0.00015 0.00000 0.00300 0.00191 2.09144 A7 1.73998 -0.00110 0.00000 -0.02509 -0.02335 1.71663 A8 1.64348 0.00115 0.00000 -0.01790 -0.01970 1.62378 A9 2.03644 -0.00099 0.00000 0.00083 0.00180 2.03824 A10 1.71441 0.00013 0.00000 0.02519 0.02522 1.73963 A11 2.07871 0.00056 0.00000 -0.00432 -0.00511 2.07360 A12 2.07641 0.00022 0.00000 0.01650 0.01560 2.09201 A13 1.71785 -0.00059 0.00000 -0.00684 -0.00538 1.71247 A14 1.64846 0.00084 0.00000 0.01671 0.01394 1.66240 A15 2.05044 -0.00095 0.00000 -0.02683 -0.02543 2.02500 A16 2.06702 0.00111 0.00000 -0.00114 -0.00163 2.06540 A17 2.08560 0.00001 0.00000 0.00821 0.00814 2.09374 A18 2.10362 -0.00105 0.00000 -0.01184 -0.01174 2.09188 A19 1.54832 0.00090 0.00000 0.01786 0.02004 1.56836 A20 1.87615 -0.00122 0.00000 -0.02638 -0.03168 1.84448 A21 1.75369 -0.00099 0.00000 -0.08855 -0.08559 1.66809 A22 2.20098 0.00059 0.00000 0.01641 0.01464 2.21562 A23 2.10073 -0.00183 0.00000 0.00214 0.00027 2.10100 A24 1.86683 0.00170 0.00000 0.02553 0.02498 1.89181 A25 1.86841 -0.00088 0.00000 0.02562 0.02063 1.88904 A26 1.56366 0.00073 0.00000 0.00235 0.00541 1.56907 A27 1.68732 -0.00068 0.00000 0.05196 0.05340 1.74072 A28 2.21126 0.00042 0.00000 -0.00760 -0.00988 2.20138 A29 1.87392 0.00143 0.00000 -0.00484 -0.00397 1.86995 A30 2.10822 -0.00164 0.00000 -0.02234 -0.02403 2.08419 A31 1.93468 0.00015 0.00000 -0.01033 -0.01001 1.92466 A32 1.85872 0.00036 0.00000 0.01049 0.01214 1.87086 A33 1.97253 -0.00075 0.00000 -0.00724 -0.01038 1.96215 A34 1.84631 -0.00014 0.00000 -0.00229 -0.00276 1.84355 A35 1.94061 0.00053 0.00000 0.00223 0.00323 1.94384 A36 1.90450 -0.00013 0.00000 0.00828 0.00901 1.91352 A37 1.97599 -0.00144 0.00000 -0.01188 -0.01489 1.96110 A38 1.92933 0.00003 0.00000 0.00184 0.00359 1.93292 A39 1.87002 0.00065 0.00000 -0.00396 -0.00381 1.86621 A40 1.93977 0.00092 0.00000 0.00756 0.00774 1.94751 A41 1.90579 -0.00005 0.00000 0.00291 0.00443 1.91021 A42 1.83612 -0.00001 0.00000 0.00432 0.00384 1.83996 A43 1.89068 -0.00466 0.00000 -0.03333 -0.03314 1.85753 A44 2.25799 0.00488 0.00000 0.04977 0.04926 2.30725 A45 2.13441 -0.00022 0.00000 -0.01587 -0.01629 2.11813 A46 1.89001 -0.00404 0.00000 -0.02203 -0.02271 1.86731 A47 2.27912 0.00108 0.00000 -0.00070 -0.00042 2.27870 A48 2.11404 0.00296 0.00000 0.02265 0.02287 2.13692 A49 1.88628 0.00568 0.00000 0.03437 0.03462 1.92090 D1 -1.13274 -0.00100 0.00000 0.01355 0.01596 -1.11678 D2 -2.98286 0.00005 0.00000 0.03218 0.03276 -2.95010 D3 0.60900 0.00039 0.00000 0.00141 0.00126 0.61026 D4 1.73373 -0.00071 0.00000 0.04723 0.04921 1.78294 D5 -0.11638 0.00034 0.00000 0.06587 0.06600 -0.05038 D6 -2.80771 0.00068 0.00000 0.03510 0.03450 -2.77321 D7 -0.03585 0.00008 0.00000 0.07114 0.07145 0.03560 D8 2.85990 0.00024 0.00000 0.04803 0.04726 2.90716 D9 -2.90019 -0.00057 0.00000 0.03219 0.03352 -2.86667 D10 -0.00443 -0.00040 0.00000 0.00908 0.00932 0.00489 D11 -3.01160 -0.00006 0.00000 -0.12748 -0.12765 -3.13925 D12 1.04353 -0.00077 0.00000 -0.14617 -0.14375 0.89978 D13 -0.90559 -0.00184 0.00000 -0.12908 -0.13014 -1.03573 D14 -0.89765 0.00047 0.00000 -0.12137 -0.12153 -1.01918 D15 -3.12570 -0.00024 0.00000 -0.14007 -0.13763 3.01986 D16 1.20836 -0.00130 0.00000 -0.12298 -0.12402 1.08434 D17 1.16147 -0.00047 0.00000 -0.12902 -0.12749 1.03397 D18 -1.06659 -0.00118 0.00000 -0.14771 -0.14359 -1.21018 D19 -3.01571 -0.00224 0.00000 -0.13063 -0.12998 3.13749 D20 -0.50916 0.00024 0.00000 -0.10626 -0.10656 -0.61571 D21 -2.69845 0.00010 0.00000 -0.10869 -0.10828 -2.80674 D22 1.59297 -0.00026 0.00000 -0.11255 -0.11254 1.48043 D23 1.27597 0.00095 0.00000 -0.10055 -0.10248 1.17350 D24 -0.91332 0.00081 0.00000 -0.10298 -0.10421 -1.01753 D25 -2.90509 0.00045 0.00000 -0.10685 -0.10846 -3.01355 D26 3.07425 0.00013 0.00000 -0.13841 -0.13902 2.93523 D27 0.88496 -0.00001 0.00000 -0.14085 -0.14075 0.74420 D28 -1.10681 -0.00037 0.00000 -0.14471 -0.14501 -1.25182 D29 1.13487 0.00072 0.00000 0.00464 0.00230 1.13717 D30 -1.75826 0.00039 0.00000 0.02505 0.02357 -1.73468 D31 2.95828 0.00026 0.00000 0.01071 0.00982 2.96810 D32 0.06515 -0.00006 0.00000 0.03112 0.03110 0.09625 D33 -0.60642 -0.00040 0.00000 -0.03366 -0.03354 -0.63996 D34 2.78364 -0.00072 0.00000 -0.01324 -0.01227 2.77137 D35 -0.92902 0.00049 0.00000 -0.13224 -0.13493 -1.06395 D36 3.11096 -0.00003 0.00000 -0.13101 -0.13154 2.97942 D37 0.99962 0.00157 0.00000 -0.11200 -0.11232 0.88731 D38 -3.04456 0.00002 0.00000 -0.13252 -0.13481 3.10381 D39 0.99542 -0.00050 0.00000 -0.13130 -0.13142 0.86399 D40 -1.11592 0.00110 0.00000 -0.11229 -0.11220 -1.22812 D41 1.16782 0.00092 0.00000 -0.10739 -0.11072 1.05710 D42 -1.07538 0.00040 0.00000 -0.10617 -0.10734 -1.18272 D43 3.09646 0.00200 0.00000 -0.08716 -0.08811 3.00835 D44 2.83728 0.00002 0.00000 -0.09083 -0.09182 2.74546 D45 -1.44564 0.00013 0.00000 -0.09289 -0.09344 -1.53909 D46 0.64527 -0.00024 0.00000 -0.08000 -0.08045 0.56482 D47 1.05780 -0.00067 0.00000 -0.13302 -0.13305 0.92475 D48 3.05807 -0.00056 0.00000 -0.13509 -0.13468 2.92339 D49 -1.13421 -0.00092 0.00000 -0.12219 -0.12169 -1.25589 D50 -0.72062 -0.00027 0.00000 -0.12929 -0.12948 -0.85010 D51 1.27964 -0.00016 0.00000 -0.13135 -0.13111 1.14854 D52 -2.91263 -0.00052 0.00000 -0.11846 -0.11811 -3.03074 D53 -0.06482 0.00003 0.00000 0.15386 0.15288 0.08806 D54 1.72705 0.00048 0.00000 0.17467 0.17236 1.89941 D55 -1.86086 0.00058 0.00000 0.08769 0.08607 -1.77479 D56 -1.83775 -0.00045 0.00000 0.14383 0.14552 -1.69223 D57 -0.04587 -0.00001 0.00000 0.16464 0.16500 0.11912 D58 2.64940 0.00010 0.00000 0.07765 0.07871 2.72811 D59 1.80596 -0.00087 0.00000 0.05379 0.05392 1.85988 D60 -2.68535 -0.00043 0.00000 0.07460 0.07340 -2.61195 D61 0.00992 -0.00033 0.00000 -0.01238 -0.01289 -0.00297 D62 1.84310 -0.00023 0.00000 -0.04464 -0.04865 1.79446 D63 -1.28295 -0.00059 0.00000 -0.08618 -0.09003 -1.37298 D64 -2.78732 -0.00020 0.00000 -0.07642 -0.07620 -2.86352 D65 0.36981 -0.00056 0.00000 -0.11796 -0.11759 0.25222 D66 -0.11322 0.00095 0.00000 0.01178 0.01259 -0.10063 D67 3.04391 0.00059 0.00000 -0.02977 -0.02880 3.01512 D68 -1.82796 0.00058 0.00000 -0.03437 -0.03102 -1.85898 D69 1.30872 0.00042 0.00000 -0.05359 -0.05089 1.25783 D70 0.09609 -0.00027 0.00000 0.01157 0.01108 0.10718 D71 -3.05041 -0.00043 0.00000 -0.00765 -0.00879 -3.05921 D72 2.82300 0.00039 0.00000 -0.06508 -0.06446 2.75854 D73 -0.32351 0.00023 0.00000 -0.08430 -0.08433 -0.40784 D74 -0.09479 0.00025 0.00000 0.13728 0.13593 0.04115 D75 2.08889 -0.00009 0.00000 0.13656 0.13531 2.22420 D76 -2.17646 0.00038 0.00000 0.14787 0.14717 -2.02930 D77 -2.28360 0.00021 0.00000 0.15493 0.15466 -2.12893 D78 -0.09992 -0.00014 0.00000 0.15421 0.15404 0.05411 D79 1.91791 0.00034 0.00000 0.16553 0.16590 2.08381 D80 1.96964 0.00015 0.00000 0.15144 0.15065 2.12029 D81 -2.12987 -0.00020 0.00000 0.15072 0.15002 -1.97985 D82 -0.11204 0.00028 0.00000 0.16203 0.16188 0.04984 D83 0.17387 -0.00055 0.00000 -0.00100 -0.00184 0.17203 D84 -2.98193 -0.00016 0.00000 0.03771 0.03480 -2.94713 D85 -0.16778 0.00027 0.00000 -0.00746 -0.00662 -0.17439 D86 2.97818 0.00042 0.00000 0.00965 0.01134 2.98951 Item Value Threshold Converged? Maximum Force 0.031867 0.000450 NO RMS Force 0.002926 0.000300 NO Maximum Displacement 0.456098 0.001800 NO RMS Displacement 0.105217 0.001200 NO Predicted change in Energy=-3.687450D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.525100 -0.173320 0.022118 2 6 0 6.861785 -0.437631 0.267909 3 6 0 6.020673 2.144420 0.324847 4 6 0 5.086733 1.151419 0.072798 5 1 0 4.884968 -0.931776 -0.419481 6 1 0 4.110295 1.415367 -0.323610 7 6 0 7.797216 0.677691 -1.522469 8 1 0 8.783163 0.379373 -1.189778 9 6 0 7.255576 1.960976 -1.491361 10 1 0 7.780371 2.868649 -1.223944 11 1 0 5.725104 3.184844 0.205242 12 1 0 7.252129 -1.430737 0.056918 13 6 0 7.158704 1.882863 1.293456 14 1 0 7.994873 2.559873 1.088322 15 1 0 6.800057 2.151122 2.295361 16 6 0 7.618695 0.391058 1.282888 17 1 0 8.698839 0.303747 1.126917 18 1 0 7.428639 -0.057062 2.267058 19 6 0 7.095856 -0.096491 -2.555092 20 6 0 6.191757 2.011715 -2.524267 21 8 0 6.050362 0.722283 -3.025632 22 8 0 7.290949 -1.209008 -3.020772 23 8 0 5.511788 2.930015 -2.903205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384558 0.000000 3 C 2.389384 2.716191 0.000000 4 C 1.396305 2.390388 1.386298 0.000000 5 H 1.086293 2.150463 3.362562 2.150057 0.000000 6 H 2.155256 3.369599 2.145125 1.086389 2.473537 7 C 2.876192 2.307472 2.952960 3.180568 3.505446 8 H 3.519821 2.546378 3.611209 3.981677 4.184303 9 C 3.136939 3.000569 2.203917 2.793897 3.890594 10 H 3.986540 3.741780 2.453528 3.447624 4.844972 11 H 3.369096 3.797143 1.088187 2.135387 4.247666 12 H 2.136571 1.087725 3.790780 3.369973 2.465638 13 C 2.917679 2.554329 1.517145 2.513579 4.003276 14 H 3.834959 3.307868 2.157072 3.387079 4.912900 15 H 3.492303 3.288770 2.119059 2.979038 4.532349 16 C 2.508227 1.513215 2.558475 2.907455 3.481553 17 H 3.394230 2.159236 3.347232 3.857074 4.296914 18 H 2.945629 2.112522 3.255929 3.429245 3.801694 19 C 3.019137 2.853156 3.804174 3.535486 3.185367 20 C 3.420948 3.774186 2.857329 2.950582 3.847332 21 O 3.219750 3.584861 3.639926 3.273074 3.299406 22 O 3.667431 3.405088 4.904308 4.472176 3.554197 23 O 4.264784 4.818661 3.361018 3.492946 4.634136 6 7 8 9 10 6 H 0.000000 7 C 3.946494 0.000000 8 H 4.864076 1.082483 0.000000 9 C 3.399137 1.393256 2.219446 0.000000 10 H 4.048715 2.211266 2.683888 1.082031 0.000000 11 H 2.453232 3.682995 4.378182 2.592038 2.523228 12 H 4.256316 2.690177 2.678584 3.728390 4.517119 13 C 3.482277 3.128829 3.326530 2.787596 2.774086 14 H 4.288752 3.224578 3.250495 2.749545 2.342633 15 H 3.825594 4.212025 4.383834 3.818759 3.723087 16 C 3.992357 2.825608 2.733167 3.208264 3.528287 17 H 4.939076 2.823474 2.319462 3.418303 3.598452 18 H 4.459934 3.877657 3.738305 4.269442 4.568435 19 C 4.022288 1.468867 2.222056 2.321681 3.321531 20 C 3.087233 2.315322 3.340777 1.483637 2.224605 21 O 3.397815 2.304992 3.310008 2.311037 3.293311 22 O 4.927330 2.461879 2.846436 3.519822 4.482790 23 O 3.303430 3.493218 4.488151 2.444000 2.823146 11 12 13 14 15 11 H 0.000000 12 H 4.863887 0.000000 13 C 2.221390 3.538036 0.000000 14 H 2.514412 4.188129 1.095263 0.000000 15 H 2.567626 4.247907 1.097454 1.746885 0.000000 16 C 3.542915 2.226277 1.561149 2.209779 2.189314 17 H 4.241852 2.499260 2.212094 2.363718 2.895415 18 H 4.202745 2.608229 2.187252 2.925472 2.296082 19 C 4.501729 2.937214 4.328176 4.597712 5.354078 20 C 3.007360 4.431408 3.940380 4.074616 4.859864 21 O 4.075359 3.947386 4.607591 4.907390 5.560270 22 O 5.671417 3.085910 5.309399 5.620019 6.308147 23 O 3.126162 5.550429 4.628264 4.715400 5.412153 16 17 18 19 20 16 C 0.000000 17 H 1.094834 0.000000 18 H 1.097963 1.744566 0.000000 19 C 3.903992 4.035707 4.833780 0.000000 20 C 4.376884 4.746974 5.363442 2.294096 0.000000 21 O 4.597035 4.943002 5.524454 1.408850 1.390682 22 O 4.603164 4.633994 5.413601 1.221725 3.439156 23 O 5.329984 5.770309 6.271249 3.433684 1.203838 21 22 23 21 O 0.000000 22 O 2.295422 0.000000 23 O 2.275770 4.506744 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 -0.910889 0.585501 1.511880 2 6 0 -1.272779 1.349029 0.415039 3 6 0 -1.330731 -1.356789 0.185081 4 6 0 -0.961343 -0.805580 1.402268 5 1 0 -0.387763 1.037138 2.349971 6 1 0 -0.483393 -1.426810 2.154516 7 6 0 0.386301 0.702369 -1.052515 8 1 0 -0.028070 1.359467 -1.806364 9 6 0 0.366309 -0.690743 -1.053340 10 1 0 0.022702 -1.323382 -1.861112 11 1 0 -1.216306 -2.428993 0.038668 12 1 0 -1.068600 2.417384 0.423640 13 6 0 -2.393325 -0.679268 -0.659661 14 1 0 -2.288766 -0.974103 -1.709300 15 1 0 -3.364978 -1.074440 -0.336963 16 6 0 -2.379622 0.873718 -0.500819 17 1 0 -2.323133 1.377351 -1.471295 18 1 0 -3.327185 1.203974 -0.055198 19 6 0 1.503790 1.149353 -0.210497 20 6 0 1.492469 -1.144695 -0.200773 21 8 0 2.044744 -0.008965 0.381555 22 8 0 1.983456 2.253407 -0.001694 23 8 0 1.904851 -2.252561 0.026823 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200553 0.8525062 0.6487337 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 814.1159760550 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= 8.02D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999629 -0.026964 0.000143 0.003849 Ang= -3.12 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. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.682071119 A.U. after 13 cycles NFock= 13 Conv=0.88D-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 -0.003737182 -0.003684144 -0.000684505 2 6 0.006096882 -0.002966106 0.000146149 3 6 0.005627909 0.007561227 0.000983982 4 6 -0.005841613 -0.000222444 -0.001466459 5 1 0.000376438 -0.000752926 -0.000084183 6 1 -0.000347543 -0.000255976 0.000007015 7 6 0.003292496 -0.005328960 0.004210022 8 1 -0.000410472 0.000707044 -0.001055751 9 6 -0.000068973 0.003428178 -0.000611719 10 1 0.000531489 -0.000167583 0.000446547 11 1 -0.000411026 -0.000323333 0.000387394 12 1 -0.000107052 0.000018104 0.000497217 13 6 0.000384741 -0.001520101 -0.000272778 14 1 0.000253185 -0.000253701 0.000062117 15 1 -0.000086063 -0.000562085 0.000200575 16 6 -0.000920810 0.001581005 0.000867766 17 1 -0.000082898 0.000606391 -0.000374093 18 1 -0.000452533 0.000234541 0.000365176 19 6 0.001754020 -0.020514875 -0.015859374 20 6 -0.000127127 0.001420440 0.001739192 21 8 -0.002171428 -0.005200806 -0.004433395 22 8 -0.005427083 0.029094763 0.014599424 23 8 0.001874642 -0.002898652 0.000329683 ------------------------------------------------------------------- Cartesian Forces: Max 0.029094763 RMS 0.005535402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032925675 RMS 0.002856268 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 11 12 13 16 17 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 --- -0.04710 -0.00173 0.00161 0.00376 0.00694 Eigenvalues --- 0.01240 0.01351 0.01474 0.01544 0.01870 Eigenvalues --- 0.02012 0.02438 0.02488 0.02513 0.02758 Eigenvalues --- 0.03110 0.03539 0.03988 0.04081 0.04204 Eigenvalues --- 0.04241 0.04514 0.04554 0.05211 0.06528 Eigenvalues --- 0.06942 0.06997 0.07763 0.07966 0.08047 Eigenvalues --- 0.08891 0.09100 0.09851 0.10179 0.11215 Eigenvalues --- 0.11291 0.14150 0.15934 0.17950 0.20373 Eigenvalues --- 0.22763 0.23210 0.26870 0.27831 0.27989 Eigenvalues --- 0.28656 0.28833 0.28961 0.29144 0.29200 Eigenvalues --- 0.29473 0.29547 0.29661 0.29881 0.30184 Eigenvalues --- 0.30660 0.32394 0.33770 0.34471 0.39743 Eigenvalues --- 0.62794 0.65751 0.69424 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D3 D33 1 -0.55895 -0.54253 0.15940 0.14382 -0.13229 D46 D20 D59 D34 D6 1 0.13007 -0.12965 0.12620 -0.12224 0.12193 RFO step: Lambda0=7.449322928D-05 Lambda=-2.54175608D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08571935 RMS(Int)= 0.00313527 Iteration 2 RMS(Cart)= 0.00381078 RMS(Int)= 0.00103080 Iteration 3 RMS(Cart)= 0.00000764 RMS(Int)= 0.00103079 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61644 0.00422 0.00000 0.01185 0.01227 2.62870 R2 2.63863 0.00396 0.00000 0.01568 0.01718 2.65581 R3 2.05280 0.00034 0.00000 0.00215 0.00215 2.05495 R4 4.36049 0.00048 0.00000 -0.06164 -0.06182 4.29868 R5 2.05550 -0.00015 0.00000 0.00037 0.00037 2.05587 R6 2.85956 0.00113 0.00000 0.00514 0.00495 2.86452 R7 2.61972 0.00688 0.00000 0.01821 0.01923 2.63895 R8 4.16480 0.00033 0.00000 0.17161 0.17134 4.33614 R9 2.05637 -0.00024 0.00000 -0.00194 -0.00194 2.05443 R10 2.86699 0.00069 0.00000 -0.00643 -0.00688 2.86011 R11 2.05298 0.00025 0.00000 0.00150 0.00150 2.05448 R12 2.04560 -0.00089 0.00000 -0.00476 -0.00476 2.04083 R13 2.63287 0.00090 0.00000 -0.00127 -0.00233 2.63054 R14 2.77576 0.00084 0.00000 0.01459 0.01415 2.78990 R15 2.04474 0.00023 0.00000 -0.00034 -0.00034 2.04440 R16 2.80367 0.00117 0.00000 -0.00334 -0.00326 2.80041 R17 2.06975 0.00002 0.00000 0.00155 0.00155 2.07130 R18 2.07389 0.00007 0.00000 0.00227 0.00227 2.07615 R19 2.95014 -0.00019 0.00000 0.00151 0.00066 2.95081 R20 2.06894 -0.00008 0.00000 -0.00015 -0.00015 2.06879 R21 2.07485 0.00031 0.00000 0.00036 0.00036 2.07521 R22 2.66234 -0.00196 0.00000 -0.02045 -0.02007 2.64227 R23 2.30873 -0.03293 0.00000 -0.06891 -0.06891 2.23981 R24 2.62801 0.00275 0.00000 0.02120 0.02167 2.64968 R25 2.27492 -0.00337 0.00000 -0.00513 -0.00513 2.26979 A1 2.06890 -0.00053 0.00000 0.00127 0.00036 2.06926 A2 2.10341 -0.00050 0.00000 -0.00098 -0.00056 2.10285 A3 2.08538 0.00098 0.00000 -0.00022 0.00010 2.08548 A4 1.73287 0.00024 0.00000 0.04066 0.03906 1.77192 A5 2.07866 -0.00068 0.00000 -0.01276 -0.01292 2.06574 A6 2.09144 -0.00025 0.00000 -0.01682 -0.01731 2.07413 A7 1.71663 0.00070 0.00000 0.01207 0.01332 1.72995 A8 1.62378 -0.00081 0.00000 0.00157 0.00194 1.62572 A9 2.03824 0.00089 0.00000 0.00724 0.00636 2.04460 A10 1.73963 0.00008 0.00000 -0.05787 -0.05873 1.68090 A11 2.07360 -0.00027 0.00000 0.01571 0.01470 2.08831 A12 2.09201 -0.00067 0.00000 0.00926 0.00782 2.09983 A13 1.71247 0.00048 0.00000 -0.01039 -0.00887 1.70360 A14 1.66240 -0.00039 0.00000 -0.00956 -0.00999 1.65241 A15 2.02500 0.00088 0.00000 0.01080 0.00979 2.03480 A16 2.06540 -0.00084 0.00000 0.00242 0.00196 2.06736 A17 2.09374 0.00012 0.00000 -0.00090 -0.00110 2.09264 A18 2.09188 0.00072 0.00000 0.00656 0.00659 2.09847 A19 1.56836 -0.00054 0.00000 0.01150 0.01267 1.58104 A20 1.84448 0.00109 0.00000 0.02630 0.02224 1.86672 A21 1.66809 0.00068 0.00000 -0.03475 -0.03234 1.63575 A22 2.21562 -0.00013 0.00000 -0.00342 -0.00225 2.21337 A23 2.10100 0.00151 0.00000 0.01873 0.01933 2.12033 A24 1.89181 -0.00177 0.00000 -0.01730 -0.01880 1.87301 A25 1.88904 0.00010 0.00000 -0.03379 -0.03725 1.85178 A26 1.56907 -0.00028 0.00000 -0.01826 -0.01653 1.55254 A27 1.74072 0.00068 0.00000 0.01608 0.01814 1.75886 A28 2.20138 -0.00027 0.00000 0.01381 0.01441 2.21579 A29 1.86995 -0.00091 0.00000 0.00228 0.00119 1.87114 A30 2.08419 0.00104 0.00000 0.00474 0.00434 2.08853 A31 1.92466 -0.00016 0.00000 -0.00232 -0.00196 1.92270 A32 1.87086 -0.00007 0.00000 -0.00322 -0.00306 1.86780 A33 1.96215 0.00100 0.00000 0.01531 0.01439 1.97654 A34 1.84355 0.00030 0.00000 -0.00837 -0.00853 1.83502 A35 1.94384 -0.00065 0.00000 0.00101 0.00072 1.94456 A36 1.91352 -0.00045 0.00000 -0.00415 -0.00336 1.91016 A37 1.96110 0.00112 0.00000 -0.00345 -0.00441 1.95668 A38 1.93292 -0.00011 0.00000 0.00621 0.00640 1.93932 A39 1.86621 -0.00029 0.00000 -0.00115 -0.00078 1.86543 A40 1.94751 -0.00100 0.00000 -0.01094 -0.01100 1.93651 A41 1.91021 -0.00020 0.00000 0.00239 0.00305 1.91326 A42 1.83996 0.00046 0.00000 0.00812 0.00796 1.84792 A43 1.85753 0.00430 0.00000 0.01986 0.01779 1.87532 A44 2.30725 -0.00354 0.00000 -0.03500 -0.03402 2.27323 A45 2.11813 -0.00074 0.00000 0.01545 0.01646 2.13459 A46 1.86731 0.00246 0.00000 0.01090 0.00985 1.87716 A47 2.27870 -0.00045 0.00000 0.00203 0.00257 2.28126 A48 2.13692 -0.00200 0.00000 -0.01301 -0.01251 2.12441 A49 1.92090 -0.00411 0.00000 -0.02536 -0.02608 1.89482 D1 -1.11678 0.00075 0.00000 0.01099 0.01232 -1.10446 D2 -2.95010 -0.00002 0.00000 -0.02449 -0.02341 -2.97351 D3 0.61026 -0.00013 0.00000 0.03318 0.03322 0.64348 D4 1.78294 0.00068 0.00000 0.01126 0.01188 1.79482 D5 -0.05038 -0.00009 0.00000 -0.02423 -0.02385 -0.07423 D6 -2.77321 -0.00020 0.00000 0.03345 0.03278 -2.74042 D7 0.03560 -0.00011 0.00000 -0.02584 -0.02603 0.00957 D8 2.90716 0.00001 0.00000 0.00837 0.00762 2.91478 D9 -2.86667 0.00017 0.00000 -0.02600 -0.02551 -2.89218 D10 0.00489 0.00029 0.00000 0.00822 0.00815 0.01303 D11 -3.13925 0.00055 0.00000 -0.11746 -0.11808 3.02586 D12 0.89978 0.00063 0.00000 -0.12375 -0.12582 0.77396 D13 -1.03573 0.00205 0.00000 -0.09924 -0.09915 -1.13489 D14 -1.01918 0.00010 0.00000 -0.11638 -0.11618 -1.13536 D15 3.01986 0.00018 0.00000 -0.12266 -0.12392 2.89593 D16 1.08434 0.00160 0.00000 -0.09815 -0.09726 0.98708 D17 1.03397 0.00095 0.00000 -0.10704 -0.10739 0.92658 D18 -1.21018 0.00103 0.00000 -0.11333 -0.11513 -1.32531 D19 3.13749 0.00245 0.00000 -0.08882 -0.08847 3.04902 D20 -0.61571 -0.00051 0.00000 -0.07034 -0.07015 -0.68587 D21 -2.80674 0.00004 0.00000 -0.05808 -0.05724 -2.86398 D22 1.48043 -0.00028 0.00000 -0.07018 -0.06951 1.41092 D23 1.17350 -0.00076 0.00000 -0.02501 -0.02691 1.14658 D24 -1.01753 -0.00021 0.00000 -0.01275 -0.01400 -1.03153 D25 -3.01355 -0.00053 0.00000 -0.02485 -0.02627 -3.03982 D26 2.93523 -0.00025 0.00000 -0.00945 -0.00979 2.92544 D27 0.74420 0.00030 0.00000 0.00281 0.00313 0.74733 D28 -1.25182 -0.00003 0.00000 -0.00929 -0.00915 -1.26096 D29 1.13717 -0.00031 0.00000 0.01196 0.01058 1.14774 D30 -1.73468 -0.00034 0.00000 -0.02103 -0.02197 -1.75665 D31 2.96810 0.00022 0.00000 -0.03085 -0.03161 2.93649 D32 0.09625 0.00019 0.00000 -0.06385 -0.06416 0.03209 D33 -0.63996 0.00030 0.00000 0.05663 0.05659 -0.58338 D34 2.77137 0.00027 0.00000 0.02363 0.02404 2.79541 D35 -1.06395 -0.00023 0.00000 -0.12435 -0.12244 -1.18640 D36 2.97942 0.00016 0.00000 -0.12295 -0.12289 2.85653 D37 0.88731 -0.00091 0.00000 -0.12573 -0.12564 0.76167 D38 3.10381 -0.00010 0.00000 -0.12225 -0.12107 2.98274 D39 0.86399 0.00029 0.00000 -0.12084 -0.12152 0.74248 D40 -1.22812 -0.00078 0.00000 -0.12363 -0.12427 -1.35239 D41 1.05710 -0.00101 0.00000 -0.12950 -0.12759 0.92951 D42 -1.18272 -0.00062 0.00000 -0.12809 -0.12803 -1.31075 D43 3.00835 -0.00169 0.00000 -0.13088 -0.13078 2.87757 D44 2.74546 -0.00004 0.00000 -0.07864 -0.07917 2.66629 D45 -1.53909 0.00020 0.00000 -0.09147 -0.09187 -1.63095 D46 0.56482 0.00019 0.00000 -0.08951 -0.08936 0.47545 D47 0.92475 0.00027 0.00000 -0.00680 -0.00570 0.91905 D48 2.92339 0.00050 0.00000 -0.01963 -0.01840 2.90499 D49 -1.25589 0.00050 0.00000 -0.01768 -0.01589 -1.27179 D50 -0.85010 -0.00025 0.00000 0.00778 0.00771 -0.84239 D51 1.14854 -0.00001 0.00000 -0.00505 -0.00499 1.14355 D52 -3.03074 -0.00001 0.00000 -0.00310 -0.00248 -3.03323 D53 0.08806 0.00018 0.00000 0.13614 0.13527 0.22333 D54 1.89941 -0.00025 0.00000 0.09065 0.08930 1.98872 D55 -1.77479 -0.00023 0.00000 0.13113 0.12987 -1.64493 D56 -1.69223 0.00005 0.00000 0.10060 0.10076 -1.59147 D57 0.11912 -0.00039 0.00000 0.05511 0.05479 0.17392 D58 2.72811 -0.00036 0.00000 0.09559 0.09535 2.82346 D59 1.85988 0.00075 0.00000 0.10180 0.10115 1.96104 D60 -2.61195 0.00031 0.00000 0.05632 0.05519 -2.55676 D61 -0.00297 0.00033 0.00000 0.09680 0.09575 0.09278 D62 1.79446 0.00040 0.00000 -0.10049 -0.10359 1.69087 D63 -1.37298 0.00129 0.00000 -0.08560 -0.08795 -1.46094 D64 -2.86352 0.00037 0.00000 -0.10523 -0.10610 -2.96962 D65 0.25222 0.00126 0.00000 -0.09034 -0.09046 0.16176 D66 -0.10063 -0.00066 0.00000 -0.11173 -0.11178 -0.21241 D67 3.01512 0.00023 0.00000 -0.09684 -0.09615 2.91897 D68 -1.85898 -0.00021 0.00000 -0.01934 -0.01698 -1.87595 D69 1.25783 0.00024 0.00000 -0.02350 -0.02102 1.23680 D70 0.10718 -0.00011 0.00000 -0.04902 -0.05001 0.05717 D71 -3.05921 0.00034 0.00000 -0.05318 -0.05405 -3.11326 D72 2.75854 -0.00051 0.00000 -0.00841 -0.00922 2.74932 D73 -0.40784 -0.00006 0.00000 -0.01258 -0.01326 -0.42111 D74 0.04115 -0.00006 0.00000 0.09156 0.09173 0.13288 D75 2.22420 -0.00012 0.00000 0.08860 0.08834 2.31253 D76 -2.02930 -0.00026 0.00000 0.09358 0.09347 -1.93583 D77 -2.12893 -0.00011 0.00000 0.08228 0.08274 -2.04619 D78 0.05411 -0.00016 0.00000 0.07931 0.07936 0.13347 D79 2.08381 -0.00031 0.00000 0.08430 0.08448 2.16829 D80 2.12029 0.00019 0.00000 0.09451 0.09482 2.21511 D81 -1.97985 0.00013 0.00000 0.09155 0.09143 -1.88842 D82 0.04984 -0.00001 0.00000 0.09653 0.09656 0.14640 D83 0.17203 0.00018 0.00000 0.07858 0.07781 0.24984 D84 -2.94713 -0.00053 0.00000 0.06658 0.06461 -2.88253 D85 -0.17439 0.00014 0.00000 -0.01967 -0.01847 -0.19286 D86 2.98951 -0.00028 0.00000 -0.01614 -0.01509 2.97443 Item Value Threshold Converged? Maximum Force 0.032926 0.000450 NO RMS Force 0.002856 0.000300 NO Maximum Displacement 0.430746 0.001800 NO RMS Displacement 0.085460 0.001200 NO Predicted change in Energy=-1.875212D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.490010 -0.118657 -0.007537 2 6 0 6.831949 -0.417657 0.204168 3 6 0 6.031832 2.191057 0.401007 4 6 0 5.074986 1.219843 0.098801 5 1 0 4.827268 -0.849922 -0.464192 6 1 0 4.092806 1.513112 -0.263527 7 6 0 7.825051 0.721423 -1.496061 8 1 0 8.801247 0.482358 -1.100826 9 6 0 7.229742 1.978793 -1.544521 10 1 0 7.700750 2.929922 -1.334986 11 1 0 5.779843 3.243849 0.300767 12 1 0 7.181567 -1.420281 -0.032649 13 6 0 7.200715 1.857235 1.302659 14 1 0 8.057551 2.497417 1.063072 15 1 0 6.909384 2.138162 2.324052 16 6 0 7.591711 0.345817 1.270764 17 1 0 8.672750 0.223575 1.148690 18 1 0 7.343578 -0.119685 2.233923 19 6 0 7.194726 -0.103924 -2.545399 20 6 0 6.133109 1.906642 -2.538629 21 8 0 6.063220 0.582979 -2.995850 22 8 0 7.518889 -1.152582 -2.992690 23 8 0 5.370947 2.749918 -2.926813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391050 0.000000 3 C 2.407335 2.735750 0.000000 4 C 1.405395 2.404044 1.396474 0.000000 5 H 1.087432 2.156920 3.383356 2.159225 0.000000 6 H 2.163419 3.383713 2.158943 1.087183 2.482667 7 C 2.893762 2.274761 2.995719 3.217898 3.538443 8 H 3.538473 2.528077 3.583967 3.983467 4.239431 9 C 3.128623 2.993180 2.294586 2.814158 3.865310 10 H 3.992909 3.785512 2.518904 3.445976 4.827256 11 H 3.389027 3.810890 1.087159 2.152723 4.272180 12 H 2.134530 1.087919 3.814671 3.380120 2.460540 13 C 2.923572 2.552999 1.513506 2.524731 4.010450 14 H 3.818680 3.276809 2.153073 3.384924 4.896115 15 H 3.541774 3.321463 2.114474 3.026561 4.586737 16 C 2.503385 1.515836 2.567998 2.910554 3.475919 17 H 3.403500 2.166067 3.377050 3.877979 4.305986 18 H 2.908583 2.114345 3.227970 3.391104 3.760968 19 C 3.057289 2.791085 3.911594 3.638330 3.239257 20 C 3.304821 3.662470 2.955099 2.923586 3.688788 21 O 3.122640 3.439816 3.758396 3.310448 3.160708 22 O 3.754529 3.351403 4.990836 4.599824 3.705365 23 O 4.094517 4.687334 3.438528 3.403390 4.395331 6 7 8 9 10 6 H 0.000000 7 C 4.009435 0.000000 8 H 4.892131 1.079963 0.000000 9 C 3.420259 1.392021 2.214906 0.000000 10 H 4.021521 2.217851 2.693788 1.081850 0.000000 11 H 2.481929 3.711348 4.326566 2.666019 2.542463 12 H 4.265975 2.672553 2.717425 3.720454 4.570547 13 C 3.497207 3.084266 3.198239 2.849921 2.890997 14 H 4.295105 3.123680 3.048935 2.784561 2.462732 15 H 3.875483 4.175986 4.248603 3.885085 3.826448 16 C 3.994868 2.801937 2.665720 3.274670 3.671433 17 H 4.963180 2.821552 2.267996 3.523698 3.799703 18 H 4.412573 3.853837 3.688876 4.323564 4.707949 19 C 4.176560 1.476353 2.238622 2.310994 3.305357 20 C 3.081199 2.313950 3.348854 1.481912 2.225614 21 O 3.494749 2.317884 3.331371 2.327108 3.308794 22 O 5.127602 2.417753 2.810092 3.462125 4.409977 23 O 3.202565 3.490626 4.499224 2.441410 2.827418 11 12 13 14 15 11 H 0.000000 12 H 4.881608 0.000000 13 C 2.223817 3.539142 0.000000 14 H 2.515199 4.161287 1.096085 0.000000 15 H 2.567507 4.276755 1.098653 1.742820 0.000000 16 C 3.552794 2.232982 1.561499 2.211227 2.188032 17 H 4.267310 2.514250 2.204413 2.357150 2.855972 18 H 4.182789 2.618233 2.189949 2.954636 2.300983 19 C 4.616290 2.836702 4.318996 4.531281 5.368419 20 C 3.158336 4.295069 3.987194 4.126105 4.929693 21 O 4.245965 3.747574 4.625452 4.910935 5.606777 22 O 5.761922 2.991202 5.254546 5.482869 6.282375 23 O 3.290659 5.389349 4.693971 4.816719 5.505689 16 17 18 19 20 16 C 0.000000 17 H 1.094756 0.000000 18 H 1.098152 1.749930 0.000000 19 C 3.863026 3.992256 4.781665 0.000000 20 C 4.367513 4.783181 5.324330 2.273643 0.000000 21 O 4.538340 4.910808 5.429879 1.398230 1.402149 22 O 4.519684 4.514004 5.330581 1.185258 3.389014 23 O 5.322701 5.821858 6.225680 3.408234 1.201121 21 22 23 21 O 0.000000 22 O 2.265206 0.000000 23 O 2.275881 4.455054 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 -0.855341 0.395064 1.564698 2 6 0 -1.140712 1.311624 0.557969 3 6 0 -1.476233 -1.351356 0.028543 4 6 0 -1.032479 -0.973281 1.297512 5 1 0 -0.297570 0.700401 2.446837 6 1 0 -0.623028 -1.715769 1.977974 7 6 0 0.391518 0.741200 -1.023620 8 1 0 -0.054335 1.434403 -1.721479 9 6 0 0.387578 -0.648118 -1.110224 10 1 0 0.072813 -1.246235 -1.954961 11 1 0 -1.438108 -2.397441 -0.265001 12 1 0 -0.854546 2.350374 0.708554 13 6 0 -2.432514 -0.466227 -0.741376 14 1 0 -2.305091 -0.620000 -1.819114 15 1 0 -3.448397 -0.820654 -0.519110 16 6 0 -2.314542 1.044156 -0.363086 17 1 0 -2.262431 1.669516 -1.260136 18 1 0 -3.219022 1.361897 0.172540 19 6 0 1.543473 1.125878 -0.184192 20 6 0 1.461353 -1.146022 -0.218507 21 8 0 2.021547 -0.035950 0.429523 22 8 0 2.044291 2.185993 -0.010485 23 8 0 1.838800 -2.264294 0.004412 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2265360 0.8518056 0.6523182 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 814.7950021458 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= 8.50D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999228 -0.034871 0.000081 0.018073 Ang= -4.50 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. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.680431733 A.U. after 14 cycles NFock= 14 Conv=0.46D-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 0.000845892 0.000170540 -0.000391361 2 6 -0.002007753 -0.002829432 0.003430431 3 6 -0.003051051 -0.005046556 -0.004698058 4 6 0.003113595 0.003307747 0.003419160 5 1 0.000804404 0.000423931 -0.000300874 6 1 0.000924460 0.000262653 -0.000434150 7 6 -0.004471845 0.002575069 -0.000460073 8 1 0.001862041 -0.000023853 -0.003354687 9 6 0.002301758 0.000475585 -0.000380923 10 1 -0.000501551 -0.000029332 0.002415355 11 1 -0.001612279 -0.000299173 0.001258031 12 1 0.001168063 0.000450198 0.000564847 13 6 0.001006606 0.000357668 0.000958633 14 1 0.000153866 -0.000442899 -0.000482228 15 1 -0.000001276 -0.000679256 -0.000054555 16 6 -0.001480559 0.002243962 -0.000631081 17 1 -0.000054539 -0.000064822 0.000007310 18 1 -0.000119597 0.000711887 0.000123734 19 6 -0.003052563 0.020746403 0.012934010 20 6 -0.001844674 -0.001532809 0.000422849 21 8 0.000127774 0.005763572 -0.002454779 22 8 0.005728311 -0.027581687 -0.011110305 23 8 0.000160920 0.001040602 -0.000781286 ------------------------------------------------------------------- Cartesian Forces: Max 0.027581687 RMS 0.005046826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030158143 RMS 0.002555808 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 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 --- -0.04781 -0.00161 0.00259 0.00600 0.00806 Eigenvalues --- 0.01245 0.01355 0.01482 0.01556 0.01869 Eigenvalues --- 0.02013 0.02456 0.02489 0.02512 0.02763 Eigenvalues --- 0.03110 0.03534 0.03991 0.04086 0.04193 Eigenvalues --- 0.04232 0.04511 0.04546 0.05208 0.06514 Eigenvalues --- 0.06914 0.06992 0.07760 0.08044 0.08062 Eigenvalues --- 0.08918 0.09114 0.09828 0.10180 0.11227 Eigenvalues --- 0.11302 0.14151 0.15956 0.17886 0.20273 Eigenvalues --- 0.22673 0.23201 0.26856 0.27835 0.27995 Eigenvalues --- 0.28625 0.28822 0.28955 0.29145 0.29200 Eigenvalues --- 0.29472 0.29539 0.29655 0.29881 0.30197 Eigenvalues --- 0.30658 0.32380 0.33724 0.34440 0.39731 Eigenvalues --- 0.62926 0.65652 0.70869 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D46 D33 1 -0.55354 -0.54968 0.15194 0.14188 -0.13825 D3 D34 D58 D20 D6 1 0.13808 -0.12513 -0.12231 -0.11844 0.11626 RFO step: Lambda0=2.181792243D-04 Lambda=-4.19457443D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09921958 RMS(Int)= 0.00380814 Iteration 2 RMS(Cart)= 0.00505687 RMS(Int)= 0.00114948 Iteration 3 RMS(Cart)= 0.00000924 RMS(Int)= 0.00114946 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00114946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62870 -0.00154 0.00000 -0.00222 -0.00194 2.62677 R2 2.65581 0.00017 0.00000 -0.00486 -0.00368 2.65213 R3 2.05495 -0.00065 0.00000 -0.00090 -0.00090 2.05405 R4 4.29868 0.00248 0.00000 0.03188 0.03171 4.33038 R5 2.05587 -0.00016 0.00000 -0.00043 -0.00043 2.05544 R6 2.86452 -0.00050 0.00000 -0.00185 -0.00185 2.86266 R7 2.63895 -0.00555 0.00000 -0.00684 -0.00599 2.63297 R8 4.33614 0.00013 0.00000 -0.06598 -0.06631 4.26982 R9 2.05443 -0.00004 0.00000 0.00055 0.00055 2.05498 R10 2.86011 0.00025 0.00000 0.00351 0.00322 2.86333 R11 2.05448 -0.00062 0.00000 -0.00063 -0.00063 2.05384 R12 2.04083 0.00046 0.00000 0.00194 0.00194 2.04278 R13 2.63054 0.00057 0.00000 0.00486 0.00354 2.63408 R14 2.78990 0.00146 0.00000 0.00095 0.00074 2.79064 R15 2.04440 0.00023 0.00000 0.00044 0.00044 2.04484 R16 2.80041 0.00035 0.00000 0.00004 -0.00007 2.80033 R17 2.07130 -0.00004 0.00000 -0.00117 -0.00117 2.07013 R18 2.07615 -0.00022 0.00000 -0.00089 -0.00089 2.07526 R19 2.95081 -0.00232 0.00000 -0.00439 -0.00477 2.94604 R20 2.06879 -0.00005 0.00000 0.00052 0.00052 2.06931 R21 2.07521 -0.00017 0.00000 -0.00012 -0.00012 2.07509 R22 2.64227 0.00382 0.00000 0.00501 0.00543 2.64771 R23 2.23981 0.03016 0.00000 0.02253 0.02253 2.26235 R24 2.64968 -0.00179 0.00000 -0.00476 -0.00430 2.64537 R25 2.26979 0.00088 0.00000 0.00090 0.00090 2.27069 A1 2.06926 -0.00003 0.00000 0.00265 0.00147 2.07074 A2 2.10285 -0.00032 0.00000 -0.00452 -0.00393 2.09892 A3 2.08548 0.00037 0.00000 0.00136 0.00178 2.08726 A4 1.77192 -0.00065 0.00000 -0.03330 -0.03443 1.73750 A5 2.06574 0.00078 0.00000 0.00781 0.00785 2.07359 A6 2.07413 -0.00057 0.00000 0.01663 0.01592 2.09005 A7 1.72995 -0.00012 0.00000 -0.00742 -0.00591 1.72405 A8 1.62572 0.00036 0.00000 0.00148 0.00096 1.62667 A9 2.04460 -0.00004 0.00000 -0.00602 -0.00605 2.03854 A10 1.68090 0.00060 0.00000 0.03848 0.03757 1.71848 A11 2.08831 -0.00019 0.00000 -0.00791 -0.00842 2.07989 A12 2.09983 0.00019 0.00000 -0.01318 -0.01409 2.08573 A13 1.70360 0.00006 0.00000 0.00670 0.00839 1.71198 A14 1.65241 0.00009 0.00000 0.00977 0.00887 1.66128 A15 2.03480 -0.00029 0.00000 0.00061 0.00044 2.03524 A16 2.06736 0.00054 0.00000 -0.00020 -0.00084 2.06652 A17 2.09264 0.00021 0.00000 -0.00121 -0.00111 2.09153 A18 2.09847 -0.00078 0.00000 -0.00099 -0.00068 2.09779 A19 1.58104 0.00016 0.00000 -0.01841 -0.01681 1.56422 A20 1.86672 -0.00070 0.00000 -0.00134 -0.00644 1.86028 A21 1.63575 0.00068 0.00000 0.04075 0.04361 1.67937 A22 2.21337 -0.00008 0.00000 -0.00003 0.00090 2.21428 A23 2.12033 -0.00102 0.00000 -0.01358 -0.01335 2.10698 A24 1.87301 0.00101 0.00000 0.00654 0.00548 1.87850 A25 1.85178 0.00007 0.00000 0.02933 0.02466 1.87645 A26 1.55254 -0.00031 0.00000 0.01540 0.01754 1.57008 A27 1.75886 0.00011 0.00000 -0.04057 -0.03847 1.72038 A28 2.21579 0.00025 0.00000 -0.00792 -0.00766 2.20813 A29 1.87114 0.00025 0.00000 0.00131 0.00139 1.87253 A30 2.08853 -0.00044 0.00000 0.00215 0.00202 2.09055 A31 1.92270 0.00004 0.00000 0.00473 0.00565 1.92835 A32 1.86780 0.00033 0.00000 -0.00465 -0.00388 1.86392 A33 1.97654 -0.00014 0.00000 -0.00151 -0.00424 1.97230 A34 1.83502 0.00028 0.00000 0.00889 0.00848 1.84349 A35 1.94456 0.00014 0.00000 -0.00328 -0.00297 1.94159 A36 1.91016 -0.00063 0.00000 -0.00356 -0.00228 1.90788 A37 1.95668 0.00028 0.00000 0.01044 0.00803 1.96471 A38 1.93932 -0.00018 0.00000 -0.01039 -0.00958 1.92974 A39 1.86543 0.00032 0.00000 0.00373 0.00441 1.86984 A40 1.93651 0.00011 0.00000 0.00309 0.00332 1.93984 A41 1.91326 -0.00065 0.00000 -0.00481 -0.00361 1.90964 A42 1.84792 0.00011 0.00000 -0.00284 -0.00321 1.84471 A43 1.87532 -0.00249 0.00000 0.00014 -0.00112 1.87421 A44 2.27323 0.00326 0.00000 0.00724 0.00785 2.28108 A45 2.13459 -0.00078 0.00000 -0.00731 -0.00669 2.12790 A46 1.87716 -0.00014 0.00000 -0.00060 -0.00166 1.87550 A47 2.28126 -0.00025 0.00000 -0.00055 -0.00002 2.28124 A48 2.12441 0.00041 0.00000 0.00140 0.00189 2.12629 A49 1.89482 0.00177 0.00000 0.00952 0.00931 1.90413 D1 -1.10446 -0.00048 0.00000 -0.01547 -0.01356 -1.11802 D2 -2.97351 -0.00023 0.00000 0.01134 0.01214 -2.96137 D3 0.64348 -0.00062 0.00000 -0.02848 -0.02859 0.61489 D4 1.79482 -0.00034 0.00000 -0.01765 -0.01643 1.77839 D5 -0.07423 -0.00009 0.00000 0.00916 0.00927 -0.06496 D6 -2.74042 -0.00048 0.00000 -0.03066 -0.03146 -2.77188 D7 0.00957 0.00029 0.00000 -0.00557 -0.00557 0.00399 D8 2.91478 0.00005 0.00000 -0.01701 -0.01770 2.89708 D9 -2.89218 0.00025 0.00000 -0.00258 -0.00191 -2.89409 D10 0.01303 0.00001 0.00000 -0.01401 -0.01404 -0.00101 D11 3.02586 0.00024 0.00000 0.13652 0.13588 -3.12145 D12 0.77396 0.00044 0.00000 0.14428 0.14302 0.91698 D13 -1.13489 -0.00074 0.00000 0.12349 0.12312 -1.01176 D14 -1.13536 0.00084 0.00000 0.13191 0.13207 -1.00329 D15 2.89593 0.00104 0.00000 0.13967 0.13921 3.03514 D16 0.98708 -0.00014 0.00000 0.11888 0.11931 1.10639 D17 0.92658 0.00086 0.00000 0.12496 0.12521 1.05179 D18 -1.32531 0.00106 0.00000 0.13273 0.13235 -1.19297 D19 3.04902 -0.00012 0.00000 0.11193 0.11245 -3.12171 D20 -0.68587 0.00064 0.00000 0.10169 0.10159 -0.58428 D21 -2.86398 0.00043 0.00000 0.09770 0.09853 -2.76545 D22 1.41092 0.00021 0.00000 0.10432 0.10478 1.51570 D23 1.14658 -0.00002 0.00000 0.06733 0.06524 1.21182 D24 -1.03153 -0.00023 0.00000 0.06335 0.06217 -0.96936 D25 -3.03982 -0.00045 0.00000 0.06996 0.06843 -2.97139 D26 2.92544 0.00004 0.00000 0.05872 0.05806 2.98350 D27 0.74733 -0.00018 0.00000 0.05473 0.05500 0.80233 D28 -1.26096 -0.00040 0.00000 0.06134 0.06126 -1.19971 D29 1.14774 0.00039 0.00000 -0.00158 -0.00369 1.14405 D30 -1.75665 0.00049 0.00000 0.00993 0.00854 -1.74811 D31 2.93649 0.00079 0.00000 0.02778 0.02688 2.96336 D32 0.03209 0.00089 0.00000 0.03929 0.03911 0.07120 D33 -0.58338 -0.00012 0.00000 -0.03382 -0.03367 -0.61704 D34 2.79541 -0.00002 0.00000 -0.02232 -0.02143 2.77398 D35 -1.18640 0.00051 0.00000 0.13652 0.13752 -1.04887 D36 2.85653 0.00034 0.00000 0.13346 0.13345 2.98998 D37 0.76167 0.00085 0.00000 0.13165 0.13141 0.89308 D38 2.98274 0.00056 0.00000 0.13470 0.13527 3.11801 D39 0.74248 0.00039 0.00000 0.13164 0.13120 0.87368 D40 -1.35239 0.00089 0.00000 0.12982 0.12916 -1.22322 D41 0.92951 0.00082 0.00000 0.13110 0.13161 1.06112 D42 -1.31075 0.00065 0.00000 0.12804 0.12754 -1.18322 D43 2.87757 0.00116 0.00000 0.12622 0.12550 3.00307 D44 2.66629 0.00016 0.00000 0.10465 0.10373 2.77002 D45 -1.63095 0.00069 0.00000 0.11495 0.11443 -1.51652 D46 0.47545 0.00004 0.00000 0.10641 0.10643 0.58188 D47 0.91905 -0.00064 0.00000 0.05602 0.05723 0.97628 D48 2.90499 -0.00011 0.00000 0.06633 0.06792 2.97291 D49 -1.27179 -0.00076 0.00000 0.05779 0.05992 -1.21186 D50 -0.84239 -0.00071 0.00000 0.04319 0.04295 -0.79945 D51 1.14355 -0.00018 0.00000 0.05350 0.05364 1.19719 D52 -3.03323 -0.00082 0.00000 0.04496 0.04564 -2.98758 D53 0.22333 -0.00116 0.00000 -0.15212 -0.15300 0.07033 D54 1.98872 -0.00140 0.00000 -0.11103 -0.11274 1.87598 D55 -1.64493 -0.00141 0.00000 -0.11932 -0.12050 -1.76543 D56 -1.59147 -0.00074 0.00000 -0.12620 -0.12549 -1.71696 D57 0.17392 -0.00098 0.00000 -0.08510 -0.08523 0.08869 D58 2.82346 -0.00099 0.00000 -0.09339 -0.09299 2.73047 D59 1.96104 -0.00030 0.00000 -0.10510 -0.10497 1.85607 D60 -2.55676 -0.00054 0.00000 -0.06401 -0.06471 -2.62147 D61 0.09278 -0.00055 0.00000 -0.07229 -0.07247 0.02031 D62 1.69087 0.00128 0.00000 0.09738 0.09399 1.78486 D63 -1.46094 0.00058 0.00000 0.10520 0.10238 -1.35856 D64 -2.96962 0.00178 0.00000 0.09953 0.09920 -2.87042 D65 0.16176 0.00108 0.00000 0.10734 0.10759 0.26935 D66 -0.21241 0.00160 0.00000 0.08330 0.08387 -0.12854 D67 2.91897 0.00090 0.00000 0.09112 0.09226 3.01123 D68 -1.87595 -0.00034 0.00000 0.02228 0.02575 -1.85020 D69 1.23680 0.00039 0.00000 0.03276 0.03583 1.27264 D70 0.05717 -0.00013 0.00000 0.03845 0.03772 0.09489 D71 -3.11326 0.00059 0.00000 0.04893 0.04780 -3.06546 D72 2.74932 0.00007 0.00000 0.02753 0.02735 2.77667 D73 -0.42111 0.00080 0.00000 0.03801 0.03743 -0.38367 D74 0.13288 0.00008 0.00000 -0.13113 -0.13117 0.00170 D75 2.31253 0.00013 0.00000 -0.13460 -0.13519 2.17735 D76 -1.93583 -0.00006 0.00000 -0.13917 -0.13935 -2.07518 D77 -2.04619 0.00001 0.00000 -0.13366 -0.13308 -2.17927 D78 0.13347 0.00007 0.00000 -0.13714 -0.13710 -0.00363 D79 2.16829 -0.00013 0.00000 -0.14170 -0.14127 2.02702 D80 2.21511 -0.00003 0.00000 -0.14045 -0.14033 2.07478 D81 -1.88842 0.00003 0.00000 -0.14393 -0.14434 -2.03276 D82 0.14640 -0.00017 0.00000 -0.14849 -0.14851 -0.00211 D83 0.24984 -0.00152 0.00000 -0.05817 -0.05931 0.19053 D84 -2.88253 -0.00091 0.00000 -0.06532 -0.06691 -2.94944 D85 -0.19286 0.00086 0.00000 0.01349 0.01470 -0.17816 D86 2.97443 0.00023 0.00000 0.00418 0.00573 2.98016 Item Value Threshold Converged? Maximum Force 0.030158 0.000450 NO RMS Force 0.002556 0.000300 NO Maximum Displacement 0.496913 0.001800 NO RMS Displacement 0.099125 0.001200 NO Predicted change in Energy=-3.092805D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.528536 -0.173462 0.023217 2 6 0 6.872740 -0.432731 0.264187 3 6 0 6.009259 2.158644 0.341700 4 6 0 5.081858 1.156353 0.064860 5 1 0 4.892162 -0.940075 -0.411298 6 1 0 4.104992 1.411494 -0.337474 7 6 0 7.797269 0.657155 -1.527057 8 1 0 8.779449 0.344630 -1.201181 9 6 0 7.284304 1.953144 -1.512307 10 1 0 7.819346 2.854403 -1.243297 11 1 0 5.719491 3.198920 0.213606 12 1 0 7.257411 -1.430986 0.067751 13 6 0 7.137437 1.883263 1.314963 14 1 0 7.964579 2.582523 1.150904 15 1 0 6.753205 2.109845 2.318472 16 6 0 7.630753 0.404982 1.273367 17 1 0 8.708129 0.353266 1.084478 18 1 0 7.479135 -0.058233 2.257360 19 6 0 7.071215 -0.099434 -2.566858 20 6 0 6.207428 2.012117 -2.528579 21 8 0 6.029381 0.716345 -3.027492 22 8 0 7.255934 -1.198117 -3.005058 23 8 0 5.539616 2.935345 -2.910042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390025 0.000000 3 C 2.402341 2.732551 0.000000 4 C 1.403447 2.402536 1.393305 0.000000 5 H 1.086955 2.153222 3.378901 2.158176 0.000000 6 H 2.160709 3.379881 2.155399 1.086847 2.480920 7 C 2.870613 2.291541 2.990603 3.186983 3.497958 8 H 3.512265 2.527279 3.653093 3.991734 4.169579 9 C 3.156422 3.002951 2.259494 2.823668 3.912196 10 H 4.002478 3.738158 2.504539 3.476851 4.864020 11 H 3.383146 3.810700 1.087450 2.144943 4.266880 12 H 2.138307 1.087690 3.810298 3.380438 2.462698 13 C 2.913295 2.556956 1.515210 2.513277 3.999060 14 H 3.847263 3.327182 2.158185 3.394633 4.928379 15 H 3.461430 3.270943 2.112691 2.963328 4.496347 16 C 2.513322 1.514857 2.563704 2.919232 3.485277 17 H 3.393159 2.158546 3.330917 3.851547 4.297869 18 H 2.968082 2.116767 3.277931 3.468316 3.819923 19 C 3.015596 2.857498 3.832281 3.529941 3.178268 20 C 3.427727 3.770871 2.880841 2.953839 3.863709 21 O 3.217052 3.587029 3.664981 3.264053 3.298706 22 O 3.633768 3.379440 4.901310 4.437853 3.518749 23 O 4.274202 4.816314 3.376041 3.496340 4.656372 6 7 8 9 10 6 H 0.000000 7 C 3.951841 0.000000 8 H 4.871832 1.080992 0.000000 9 C 3.432440 1.393894 2.218011 0.000000 10 H 4.086433 2.215605 2.687476 1.082083 0.000000 11 H 2.470869 3.715863 4.417232 2.641850 2.578886 12 H 4.263994 2.682385 2.660753 3.734921 4.516544 13 C 3.485519 3.164774 3.375586 2.831944 2.820073 14 H 4.299185 3.302500 3.347310 2.819855 2.413962 15 H 3.815072 4.241281 4.428274 3.870592 3.791731 16 C 4.004856 2.816681 2.728834 3.205746 3.516935 17 H 4.932612 2.782467 2.286788 3.366032 3.530461 18 H 4.503122 3.864557 3.716803 4.277147 4.566595 19 C 4.006436 1.476742 2.231665 2.317447 3.322147 20 C 3.095469 2.316585 3.340328 1.481873 2.227032 21 O 3.379748 2.319534 3.322117 2.323852 3.310380 22 O 4.884108 2.433016 2.820486 3.487056 4.454677 23 O 3.316380 3.492820 4.486482 2.441785 2.825200 11 12 13 14 15 11 H 0.000000 12 H 4.880830 0.000000 13 C 2.225873 3.543187 0.000000 14 H 2.509759 4.216818 1.095465 0.000000 15 H 2.585557 4.225807 1.098182 1.747588 0.000000 16 C 3.547126 2.227930 1.558976 2.206382 2.183779 17 H 4.217596 2.514333 2.204787 2.350928 2.903453 18 H 4.228750 2.593839 2.185012 2.904047 2.287197 19 C 4.520761 2.957848 4.359358 4.670411 5.371079 20 C 3.027567 4.438283 3.956556 4.117224 4.878660 21 O 4.094378 3.962274 4.631026 4.968561 5.571812 22 O 5.661660 3.081621 5.307686 5.662812 6.287712 23 O 3.139905 5.557239 4.637949 4.743017 5.430617 16 17 18 19 20 16 C 0.000000 17 H 1.095031 0.000000 18 H 1.098089 1.747973 0.000000 19 C 3.913418 4.026993 4.841609 0.000000 20 C 4.366180 4.696751 5.367383 2.281719 0.000000 21 O 4.599861 4.920956 5.534566 1.401106 1.399872 22 O 4.584249 4.608683 5.389082 1.197182 3.410572 23 O 5.317565 5.715137 6.278956 3.416643 1.201597 21 22 23 21 O 0.000000 22 O 2.273786 0.000000 23 O 2.275439 4.476637 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 -0.909133 0.602617 1.504822 2 6 0 -1.266805 1.356984 0.393439 3 6 0 -1.351088 -1.367639 0.203281 4 6 0 -0.953904 -0.796954 1.410701 5 1 0 -0.390577 1.068163 2.338992 6 1 0 -0.470188 -1.405720 2.170083 7 6 0 0.390938 0.713965 -1.052098 8 1 0 -0.015245 1.378113 -1.802076 9 6 0 0.380332 -0.679698 -1.075091 10 1 0 0.031401 -1.307702 -1.884265 11 1 0 -1.231878 -2.438830 0.058755 12 1 0 -1.073510 2.427325 0.402199 13 6 0 -2.416432 -0.684754 -0.630128 14 1 0 -2.355123 -1.012072 -1.673750 15 1 0 -3.386385 -1.046171 -0.263289 16 6 0 -2.371030 0.869810 -0.522061 17 1 0 -2.282941 1.332092 -1.510811 18 1 0 -3.319921 1.234713 -0.107030 19 6 0 1.519841 1.138647 -0.200047 20 6 0 1.491029 -1.142867 -0.210351 21 8 0 2.048522 -0.012453 0.398753 22 8 0 1.975974 2.226077 0.006554 23 8 0 1.901988 -2.249946 0.011741 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2236124 0.8494273 0.6487633 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 813.7471166447 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= 8.19D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999198 0.036255 -0.000427 -0.016968 Ang= 4.59 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. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.683055854 A.U. after 13 cycles NFock= 13 Conv=0.97D-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 -0.000051490 -0.000374789 0.000016493 2 6 -0.000070842 -0.000863830 0.000913846 3 6 -0.000873844 -0.001530871 -0.001073464 4 6 0.000896834 0.001661798 0.000968431 5 1 0.000438235 0.000007503 -0.000190248 6 1 0.000330868 0.000055087 -0.000161862 7 6 -0.001981420 0.001208142 0.000468081 8 1 0.000482619 0.000011010 -0.001399568 9 6 0.001257879 -0.000351203 -0.000793805 10 1 -0.000328409 -0.000065823 0.001051659 11 1 -0.000539973 -0.000159155 0.000409455 12 1 0.000364668 0.000204059 0.000164672 13 6 0.000224652 0.000350805 0.000079469 14 1 0.000036031 -0.000182996 -0.000225660 15 1 0.000146263 -0.000073257 -0.000037799 16 6 -0.000540881 0.000510102 -0.000320054 17 1 -0.000062067 -0.000077584 0.000301402 18 1 -0.000158748 0.000169009 0.000001430 19 6 0.000280978 0.005933985 0.003301400 20 6 -0.000797842 -0.000709849 0.000341498 21 8 0.000403332 0.001743300 -0.000842640 22 8 0.000257413 -0.007671177 -0.002792922 23 8 0.000285741 0.000205733 -0.000179815 ------------------------------------------------------------------- Cartesian Forces: Max 0.007671177 RMS 0.001435721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008100364 RMS 0.000704105 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 11 12 13 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 --- -0.04922 0.00015 0.00240 0.00363 0.00798 Eigenvalues --- 0.01241 0.01346 0.01482 0.01580 0.01875 Eigenvalues --- 0.01989 0.02455 0.02488 0.02522 0.02770 Eigenvalues --- 0.03112 0.03516 0.04002 0.04087 0.04206 Eigenvalues --- 0.04240 0.04514 0.04556 0.05215 0.06525 Eigenvalues --- 0.06939 0.07006 0.07765 0.08022 0.08048 Eigenvalues --- 0.08907 0.09112 0.09882 0.10185 0.11250 Eigenvalues --- 0.11320 0.14168 0.16031 0.17963 0.20378 Eigenvalues --- 0.22771 0.23224 0.26896 0.27846 0.28019 Eigenvalues --- 0.28674 0.28833 0.28970 0.29160 0.29207 Eigenvalues --- 0.29475 0.29550 0.29663 0.29886 0.30241 Eigenvalues --- 0.30673 0.32393 0.33940 0.34499 0.39800 Eigenvalues --- 0.63067 0.65869 0.72546 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D33 D46 1 0.57290 0.53369 -0.15107 0.14111 -0.13706 D3 D20 D34 D58 D55 1 -0.13543 0.12368 0.12278 0.12051 0.11648 RFO step: Lambda0=2.018526441D-05 Lambda=-6.34057141D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03268155 RMS(Int)= 0.00042397 Iteration 2 RMS(Cart)= 0.00055655 RMS(Int)= 0.00013189 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00013189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62677 -0.00037 0.00000 -0.00031 -0.00034 2.62643 R2 2.65213 0.00050 0.00000 0.00106 0.00103 2.65316 R3 2.05405 -0.00019 0.00000 -0.00033 -0.00033 2.05371 R4 4.33038 0.00069 0.00000 0.00263 0.00263 4.33301 R5 2.05544 -0.00009 0.00000 -0.00041 -0.00041 2.05503 R6 2.86266 -0.00019 0.00000 -0.00095 -0.00092 2.86174 R7 2.63297 -0.00178 0.00000 -0.00153 -0.00152 2.63144 R8 4.26982 0.00008 0.00000 -0.01971 -0.01973 4.25010 R9 2.05498 -0.00006 0.00000 0.00043 0.00043 2.05541 R10 2.86333 -0.00009 0.00000 0.00095 0.00096 2.86429 R11 2.05384 -0.00023 0.00000 -0.00017 -0.00017 2.05367 R12 2.04278 0.00001 0.00000 0.00111 0.00111 2.04389 R13 2.63408 -0.00041 0.00000 -0.00300 -0.00311 2.63097 R14 2.79064 0.00037 0.00000 0.00192 0.00187 2.79250 R15 2.04484 0.00004 0.00000 -0.00027 -0.00027 2.04457 R16 2.80033 -0.00005 0.00000 -0.00113 -0.00113 2.79920 R17 2.07013 -0.00006 0.00000 -0.00038 -0.00038 2.06975 R18 2.07526 -0.00010 0.00000 -0.00070 -0.00070 2.07457 R19 2.94604 -0.00050 0.00000 -0.00053 -0.00047 2.94557 R20 2.06931 -0.00011 0.00000 0.00005 0.00005 2.06935 R21 2.07509 -0.00005 0.00000 0.00020 0.00020 2.07529 R22 2.64771 0.00090 0.00000 0.00072 0.00077 2.64848 R23 2.26235 0.00810 0.00000 0.00612 0.00612 2.26847 R24 2.64537 -0.00077 0.00000 -0.00077 -0.00069 2.64469 R25 2.27069 0.00006 0.00000 0.00000 0.00000 2.27069 A1 2.07074 -0.00011 0.00000 -0.00218 -0.00226 2.06848 A2 2.09892 -0.00028 0.00000 -0.00105 -0.00102 2.09791 A3 2.08726 0.00037 0.00000 0.00271 0.00272 2.08997 A4 1.73750 -0.00029 0.00000 -0.01457 -0.01467 1.72283 A5 2.07359 0.00021 0.00000 0.00482 0.00471 2.07830 A6 2.09005 -0.00018 0.00000 -0.00196 -0.00187 2.08818 A7 1.72405 0.00002 0.00000 -0.00612 -0.00589 1.71816 A8 1.62667 0.00017 0.00000 0.01322 0.01303 1.63971 A9 2.03854 0.00001 0.00000 0.00041 0.00043 2.03898 A10 1.71848 0.00008 0.00000 0.01569 0.01558 1.73406 A11 2.07989 -0.00011 0.00000 -0.00590 -0.00610 2.07380 A12 2.08573 0.00014 0.00000 0.00109 0.00117 2.08691 A13 1.71198 0.00010 0.00000 0.01003 0.01028 1.72226 A14 1.66128 0.00001 0.00000 -0.01042 -0.01061 1.65067 A15 2.03524 -0.00011 0.00000 -0.00186 -0.00183 2.03341 A16 2.06652 0.00015 0.00000 0.00133 0.00127 2.06779 A17 2.09153 0.00005 0.00000 -0.00100 -0.00103 2.09050 A18 2.09779 -0.00022 0.00000 -0.00248 -0.00247 2.09532 A19 1.56422 0.00006 0.00000 -0.00162 -0.00141 1.56281 A20 1.86028 -0.00015 0.00000 0.00336 0.00281 1.86309 A21 1.67937 0.00025 0.00000 0.01552 0.01584 1.69521 A22 2.21428 -0.00004 0.00000 -0.00060 -0.00056 2.21372 A23 2.10698 -0.00034 0.00000 -0.00786 -0.00786 2.09912 A24 1.87850 0.00030 0.00000 0.00129 0.00112 1.87961 A25 1.87645 0.00010 0.00000 0.00096 0.00045 1.87689 A26 1.57008 -0.00024 0.00000 -0.00116 -0.00094 1.56914 A27 1.72038 0.00002 0.00000 -0.00458 -0.00432 1.71606 A28 2.20813 0.00011 0.00000 -0.00106 -0.00102 2.20711 A29 1.87253 0.00005 0.00000 0.00197 0.00194 1.87447 A30 2.09055 -0.00009 0.00000 0.00137 0.00136 2.09191 A31 1.92835 0.00005 0.00000 -0.00035 -0.00033 1.92802 A32 1.86392 0.00005 0.00000 0.00507 0.00509 1.86901 A33 1.97230 -0.00002 0.00000 -0.00437 -0.00447 1.96784 A34 1.84349 0.00006 0.00000 0.00128 0.00126 1.84476 A35 1.94159 -0.00001 0.00000 -0.00107 -0.00113 1.94047 A36 1.90788 -0.00013 0.00000 0.00011 0.00022 1.90811 A37 1.96471 0.00008 0.00000 0.00390 0.00382 1.96853 A38 1.92974 0.00000 0.00000 0.00057 0.00058 1.93032 A39 1.86984 0.00007 0.00000 -0.00391 -0.00389 1.86595 A40 1.93984 -0.00002 0.00000 0.00227 0.00220 1.94203 A41 1.90964 -0.00012 0.00000 -0.00290 -0.00278 1.90686 A42 1.84471 -0.00001 0.00000 -0.00053 -0.00054 1.84416 A43 1.87421 -0.00067 0.00000 -0.00039 -0.00063 1.87358 A44 2.28108 0.00106 0.00000 0.00330 0.00341 2.28449 A45 2.12790 -0.00039 0.00000 -0.00290 -0.00280 2.12510 A46 1.87550 0.00009 0.00000 -0.00101 -0.00116 1.87434 A47 2.28124 -0.00021 0.00000 0.00022 0.00028 2.28153 A48 2.12629 0.00012 0.00000 0.00090 0.00096 2.12725 A49 1.90413 0.00032 0.00000 0.00328 0.00320 1.90733 D1 -1.11802 -0.00013 0.00000 -0.01094 -0.01067 -1.12869 D2 -2.96137 -0.00004 0.00000 0.00374 0.00387 -2.95750 D3 0.61489 -0.00014 0.00000 -0.00468 -0.00465 0.61024 D4 1.77839 -0.00014 0.00000 -0.01298 -0.01282 1.76557 D5 -0.06496 -0.00005 0.00000 0.00170 0.00172 -0.06324 D6 -2.77188 -0.00016 0.00000 -0.00671 -0.00680 -2.77868 D7 0.00399 0.00006 0.00000 0.01231 0.01231 0.01630 D8 2.89708 -0.00005 0.00000 0.00236 0.00224 2.89931 D9 -2.89409 0.00017 0.00000 0.01487 0.01498 -2.87911 D10 -0.00101 0.00006 0.00000 0.00492 0.00491 0.00390 D11 -3.12145 0.00016 0.00000 0.04796 0.04790 -3.07355 D12 0.91698 0.00021 0.00000 0.04844 0.04839 0.96537 D13 -1.01176 -0.00016 0.00000 0.04073 0.04075 -0.97101 D14 -1.00329 0.00030 0.00000 0.04713 0.04715 -0.95613 D15 3.03514 0.00035 0.00000 0.04761 0.04764 3.08278 D16 1.10639 -0.00002 0.00000 0.03990 0.04000 1.14640 D17 1.05179 0.00035 0.00000 0.04935 0.04937 1.10116 D18 -1.19297 0.00040 0.00000 0.04983 0.04986 -1.14311 D19 -3.12171 0.00003 0.00000 0.04212 0.04222 -3.07949 D20 -0.58428 0.00010 0.00000 -0.01006 -0.01011 -0.59439 D21 -2.76545 0.00006 0.00000 -0.01640 -0.01634 -2.78179 D22 1.51570 0.00004 0.00000 -0.01389 -0.01384 1.50186 D23 1.21182 -0.00017 0.00000 -0.01951 -0.01979 1.19203 D24 -0.96936 -0.00020 0.00000 -0.02585 -0.02602 -0.99537 D25 -2.97139 -0.00023 0.00000 -0.02334 -0.02352 -2.99491 D26 2.98350 -0.00005 0.00000 -0.01940 -0.01950 2.96400 D27 0.80233 -0.00009 0.00000 -0.02575 -0.02573 0.77660 D28 -1.19971 -0.00011 0.00000 -0.02324 -0.02323 -1.22294 D29 1.14405 0.00008 0.00000 -0.01105 -0.01134 1.13272 D30 -1.74811 0.00015 0.00000 -0.00128 -0.00145 -1.74956 D31 2.96336 0.00021 0.00000 0.00870 0.00853 2.97189 D32 0.07120 0.00028 0.00000 0.01847 0.01841 0.08962 D33 -0.61704 -0.00002 0.00000 -0.00855 -0.00858 -0.62563 D34 2.77398 0.00005 0.00000 0.00122 0.00130 2.77528 D35 -1.04887 0.00012 0.00000 0.04820 0.04823 -1.00064 D36 2.98998 0.00007 0.00000 0.04958 0.04961 3.03959 D37 0.89308 0.00020 0.00000 0.04879 0.04876 0.94184 D38 3.11801 0.00018 0.00000 0.04772 0.04764 -3.11753 D39 0.87368 0.00013 0.00000 0.04909 0.04902 0.92269 D40 -1.22322 0.00027 0.00000 0.04830 0.04817 -1.17505 D41 1.06112 0.00028 0.00000 0.05001 0.04998 1.11109 D42 -1.18322 0.00023 0.00000 0.05139 0.05135 -1.13187 D43 3.00307 0.00036 0.00000 0.05060 0.05050 3.05357 D44 2.77002 0.00000 0.00000 -0.01131 -0.01138 2.75864 D45 -1.51652 0.00012 0.00000 -0.00720 -0.00726 -1.52378 D46 0.58188 -0.00002 0.00000 -0.00630 -0.00626 0.57562 D47 0.97628 -0.00014 0.00000 -0.02365 -0.02349 0.95279 D48 2.97291 -0.00001 0.00000 -0.01955 -0.01936 2.95355 D49 -1.21186 -0.00015 0.00000 -0.01864 -0.01836 -1.23023 D50 -0.79945 -0.00023 0.00000 -0.02915 -0.02918 -0.82863 D51 1.19719 -0.00010 0.00000 -0.02504 -0.02506 1.17214 D52 -2.98758 -0.00024 0.00000 -0.02414 -0.02406 -3.01164 D53 0.07033 -0.00036 0.00000 -0.05057 -0.05064 0.01970 D54 1.87598 -0.00054 0.00000 -0.05186 -0.05204 1.82394 D55 -1.76543 -0.00044 0.00000 -0.04661 -0.04676 -1.81218 D56 -1.71696 -0.00029 0.00000 -0.05092 -0.05082 -1.76778 D57 0.08869 -0.00048 0.00000 -0.05221 -0.05223 0.03646 D58 2.73047 -0.00037 0.00000 -0.04696 -0.04694 2.68352 D59 1.85607 -0.00003 0.00000 -0.03148 -0.03142 1.82465 D60 -2.62147 -0.00021 0.00000 -0.03277 -0.03283 -2.65430 D61 0.02031 -0.00011 0.00000 -0.02752 -0.02754 -0.00723 D62 1.78486 0.00041 0.00000 0.04557 0.04520 1.83006 D63 -1.35856 0.00030 0.00000 0.05213 0.05184 -1.30671 D64 -2.87042 0.00058 0.00000 0.05188 0.05180 -2.81862 D65 0.26935 0.00046 0.00000 0.05844 0.05844 0.32780 D66 -0.12854 0.00041 0.00000 0.03582 0.03587 -0.09267 D67 3.01123 0.00029 0.00000 0.04239 0.04252 3.05375 D68 -1.85020 -0.00026 0.00000 0.01025 0.01063 -1.83957 D69 1.27264 0.00008 0.00000 0.01651 0.01686 1.28950 D70 0.09489 -0.00012 0.00000 0.01004 0.00996 0.10486 D71 -3.06546 0.00021 0.00000 0.01631 0.01619 -3.04927 D72 2.77667 0.00003 0.00000 0.01403 0.01401 2.79068 D73 -0.38367 0.00037 0.00000 0.02029 0.02023 -0.36344 D74 0.00170 0.00012 0.00000 0.01388 0.01387 0.01557 D75 2.17735 0.00016 0.00000 0.01933 0.01927 2.19662 D76 -2.07518 0.00006 0.00000 0.01825 0.01820 -2.05698 D77 -2.17927 0.00007 0.00000 0.01856 0.01862 -2.16066 D78 -0.00363 0.00012 0.00000 0.02401 0.02402 0.02039 D79 2.02702 0.00001 0.00000 0.02293 0.02295 2.04997 D80 2.07478 0.00008 0.00000 0.01755 0.01759 2.09238 D81 -2.03276 0.00012 0.00000 0.02301 0.02299 -2.00977 D82 -0.00211 0.00002 0.00000 0.02193 0.02192 0.01982 D83 0.19053 -0.00048 0.00000 -0.02943 -0.02956 0.16097 D84 -2.94944 -0.00037 0.00000 -0.03530 -0.03548 -2.98491 D85 -0.17816 0.00034 0.00000 0.01257 0.01274 -0.16542 D86 2.98016 0.00005 0.00000 0.00699 0.00719 2.98735 Item Value Threshold Converged? Maximum Force 0.008100 0.000450 NO RMS Force 0.000704 0.000300 NO Maximum Displacement 0.179708 0.001800 NO RMS Displacement 0.032708 0.001200 NO Predicted change in Energy=-3.355568D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.547091 -0.200356 0.029825 2 6 0 6.893111 -0.439332 0.280414 3 6 0 5.998707 2.141174 0.326191 4 6 0 5.084076 1.124675 0.063067 5 1 0 4.925858 -0.977839 -0.406841 6 1 0 4.105758 1.364917 -0.344626 7 6 0 7.781910 0.643969 -1.534534 8 1 0 8.767899 0.311845 -1.239009 9 6 0 7.295557 1.948077 -1.501142 10 1 0 7.844352 2.831485 -1.202807 11 1 0 5.685559 3.174720 0.196722 12 1 0 7.298501 -1.430149 0.089263 13 6 0 7.130201 1.894625 1.304116 14 1 0 7.952913 2.594385 1.122234 15 1 0 6.749984 2.136936 2.305073 16 6 0 7.631664 0.418874 1.286066 17 1 0 8.712204 0.368541 1.115640 18 1 0 7.465950 -0.032038 2.273616 19 6 0 7.028868 -0.089765 -2.572920 20 6 0 6.234180 2.051456 -2.529231 21 8 0 6.026961 0.767901 -3.047082 22 8 0 7.160837 -1.204003 -2.999616 23 8 0 5.601488 2.999295 -2.910198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389847 0.000000 3 C 2.403029 2.731495 0.000000 4 C 1.403992 2.401242 1.392499 0.000000 5 H 1.086778 2.152299 3.378843 2.160188 0.000000 6 H 2.160494 3.378657 2.153097 1.086755 2.482929 7 C 2.855611 2.292932 2.980559 3.172020 3.472605 8 H 3.499412 2.527398 3.669430 3.990819 4.137277 9 C 3.164925 3.005931 2.249056 2.831145 3.920963 10 H 3.998605 3.715245 2.494147 3.483498 4.864372 11 H 3.382035 3.811372 1.087677 2.140637 4.264408 12 H 2.140878 1.087473 3.807879 3.381048 2.465793 13 C 2.918732 2.559596 1.515719 2.513892 4.004691 14 H 3.846025 3.321939 2.158241 3.392950 4.925638 15 H 3.476584 3.279770 2.116698 2.970945 4.514835 16 C 2.511380 1.514369 2.560122 2.912746 3.483981 17 H 3.394197 2.158555 3.335944 3.852656 4.297336 18 H 2.957186 2.113501 3.266208 3.449324 3.812014 19 C 2.997027 2.877871 3.800416 3.493638 3.146939 20 C 3.477285 3.812128 2.866519 2.983566 3.923375 21 O 3.261158 3.644154 3.642204 3.269456 3.351255 22 O 3.576170 3.378609 4.858163 4.372151 3.430563 23 O 4.345625 4.865434 3.371701 3.552776 4.747722 6 7 8 9 10 6 H 0.000000 7 C 3.930616 0.000000 8 H 4.862554 1.081579 0.000000 9 C 3.442734 1.392247 2.216700 0.000000 10 H 4.106627 2.213406 2.683809 1.081938 0.000000 11 H 2.462563 3.714382 4.445018 2.641872 2.595550 12 H 4.265473 2.678127 2.637798 3.733872 4.486526 13 C 3.485140 3.169669 3.413902 2.810636 2.769907 14 H 4.296961 3.300270 3.383735 2.780636 2.339619 15 H 3.822153 4.246929 4.468048 3.849752 3.739688 16 C 3.998271 2.833554 2.771009 3.196867 3.472811 17 H 4.934013 2.822185 2.355990 3.368883 3.492056 18 H 4.483031 3.880569 3.761896 4.265991 4.519786 19 C 3.952969 1.477729 2.228191 2.317894 3.328051 20 C 3.126341 2.316444 3.333264 1.481275 2.227218 21 O 3.369083 2.320131 3.315095 2.322085 3.310988 22 O 4.793936 2.438688 2.824921 3.492733 4.469998 23 O 3.389772 3.492027 4.476763 2.441386 2.823789 11 12 13 14 15 11 H 0.000000 12 H 4.880363 0.000000 13 C 2.225299 3.543771 0.000000 14 H 2.516794 4.206205 1.095263 0.000000 15 H 2.579756 4.234948 1.097814 1.747972 0.000000 16 C 3.545234 2.227604 1.558728 2.205197 2.183455 17 H 4.228431 2.507447 2.206170 2.351797 2.896943 18 H 4.215041 2.598875 2.182816 2.908764 2.284304 19 C 4.486898 2.992749 4.356545 4.659687 5.369431 20 C 2.998920 4.484513 3.939797 4.072102 4.862495 21 O 4.053590 4.035455 4.628129 4.942523 5.571587 22 O 5.618384 3.100204 5.303258 5.660812 6.282548 23 O 3.113003 5.612182 4.617109 4.685473 5.409413 16 17 18 19 20 16 C 0.000000 17 H 1.095055 0.000000 18 H 1.098197 1.747718 0.000000 19 C 3.938763 4.080336 4.866547 0.000000 20 C 4.378902 4.717827 5.378247 2.284353 0.000000 21 O 4.633904 4.969736 5.569598 1.401513 1.399508 22 O 4.606786 4.670650 5.410506 1.200421 3.417305 23 O 5.328116 5.727546 6.287855 3.419570 1.201596 21 22 23 21 O 0.000000 22 O 2.275156 0.000000 23 O 2.275716 4.484114 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 -0.934485 0.679643 1.471624 2 6 0 -1.319639 1.360025 0.322533 3 6 0 -1.301242 -1.370971 0.273700 4 6 0 -0.934336 -0.724198 1.451035 5 1 0 -0.427766 1.207190 2.275376 6 1 0 -0.430775 -1.275496 2.240677 7 6 0 0.382302 0.694150 -1.062222 8 1 0 -0.009482 1.337175 -1.838649 9 6 0 0.384931 -0.698069 -1.053807 10 1 0 0.022100 -1.346448 -1.840286 11 1 0 -1.151503 -2.445574 0.197227 12 1 0 -1.160437 2.434296 0.266013 13 6 0 -2.387669 -0.775538 -0.599536 14 1 0 -2.299048 -1.145288 -1.626684 15 1 0 -3.346765 -1.158909 -0.227574 16 6 0 -2.405242 0.782624 -0.561428 17 1 0 -2.346376 1.205347 -1.569885 18 1 0 -3.365525 1.124081 -0.152404 19 6 0 1.500599 1.150545 -0.210871 20 6 0 1.515596 -1.133740 -0.201772 21 8 0 2.065974 0.013177 0.381569 22 8 0 1.923562 2.252714 0.006699 23 8 0 1.949299 -2.231291 0.024316 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2234668 0.8479970 0.6470945 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 813.3921574468 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999838 0.015023 0.000084 -0.009958 Ang= 2.07 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. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.683363733 A.U. after 12 cycles NFock= 12 Conv=0.98D-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 -0.000207197 0.000476925 0.000169044 2 6 0.000094131 -0.000084490 -0.000298094 3 6 -0.000824020 -0.000238922 0.000618213 4 6 0.000519431 0.000102199 -0.000149221 5 1 0.000124886 0.000027464 -0.000023882 6 1 0.000083884 -0.000032714 -0.000005793 7 6 0.000305383 -0.001054751 0.000527105 8 1 -0.000040177 -0.000000408 -0.000205973 9 6 0.000065810 0.001073080 -0.000716379 10 1 -0.000143763 0.000001830 0.000163894 11 1 0.000107525 -0.000047782 -0.000081983 12 1 -0.000043496 -0.000018788 0.000270060 13 6 0.000199112 -0.000158443 -0.000253076 14 1 0.000001262 -0.000013278 0.000110861 15 1 -0.000045003 -0.000048838 -0.000007457 16 6 -0.000074906 0.000096213 0.000122949 17 1 -0.000018764 0.000110853 -0.000119872 18 1 0.000056868 -0.000000136 0.000003866 19 6 -0.000044781 0.002144341 0.000689382 20 6 -0.000194212 -0.000693808 0.000227626 21 8 -0.000114943 0.000547949 -0.000226058 22 8 0.000113809 -0.002157717 -0.000782395 23 8 0.000079160 -0.000030779 -0.000032818 ------------------------------------------------------------------- Cartesian Forces: Max 0.002157717 RMS 0.000491900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002291621 RMS 0.000214015 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 11 12 13 18 25 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 --- -0.04931 -0.00006 0.00251 0.00608 0.00847 Eigenvalues --- 0.01237 0.01327 0.01376 0.01605 0.01887 Eigenvalues --- 0.01922 0.02451 0.02488 0.02527 0.02779 Eigenvalues --- 0.03112 0.03522 0.04017 0.04095 0.04204 Eigenvalues --- 0.04242 0.04517 0.04560 0.05203 0.06522 Eigenvalues --- 0.06951 0.07068 0.07761 0.07990 0.08052 Eigenvalues --- 0.08896 0.09110 0.09887 0.10179 0.11245 Eigenvalues --- 0.11322 0.14174 0.16248 0.17972 0.20450 Eigenvalues --- 0.22832 0.23209 0.26934 0.27849 0.28021 Eigenvalues --- 0.28732 0.28842 0.28978 0.29159 0.29210 Eigenvalues --- 0.29480 0.29565 0.29675 0.29893 0.30245 Eigenvalues --- 0.30686 0.32407 0.34214 0.34590 0.39874 Eigenvalues --- 0.63178 0.65844 0.73753 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D46 D33 1 -0.56856 -0.53891 0.15508 0.13993 -0.13976 D3 D34 D20 D73 D55 1 0.13544 -0.12152 -0.11960 -0.11837 -0.11752 RFO step: Lambda0=2.268941860D-06 Lambda=-3.52993200D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.974 Iteration 1 RMS(Cart)= 0.09634467 RMS(Int)= 0.00440302 Iteration 2 RMS(Cart)= 0.00602114 RMS(Int)= 0.00115939 Iteration 3 RMS(Cart)= 0.00001736 RMS(Int)= 0.00115931 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62643 -0.00003 0.00000 0.00913 0.00864 2.63507 R2 2.65316 -0.00030 0.00000 -0.00121 -0.00202 2.65114 R3 2.05371 -0.00008 0.00000 -0.00052 -0.00052 2.05319 R4 4.33301 -0.00004 0.00000 -0.18567 -0.18592 4.14710 R5 2.05503 -0.00005 0.00000 0.00058 0.00058 2.05560 R6 2.86174 0.00001 0.00000 0.00581 0.00674 2.86849 R7 2.63144 -0.00053 0.00000 -0.01783 -0.01809 2.61335 R8 4.25010 0.00027 0.00000 0.17645 0.17596 4.42606 R9 2.05541 -0.00007 0.00000 -0.00144 -0.00144 2.05397 R10 2.86429 0.00004 0.00000 -0.00680 -0.00609 2.85820 R11 2.05367 -0.00008 0.00000 -0.00056 -0.00056 2.05311 R12 2.04389 -0.00009 0.00000 0.00053 0.00053 2.04442 R13 2.63097 0.00073 0.00000 0.00015 -0.00110 2.62986 R14 2.79250 0.00015 0.00000 0.01606 0.01607 2.80857 R15 2.04457 -0.00002 0.00000 -0.00291 -0.00291 2.04165 R16 2.79920 -0.00008 0.00000 -0.01610 -0.01608 2.78313 R17 2.06975 -0.00003 0.00000 -0.00122 -0.00122 2.06853 R18 2.07457 0.00000 0.00000 0.00199 0.00199 2.07656 R19 2.94557 -0.00011 0.00000 0.00014 0.00221 2.94778 R20 2.06935 -0.00001 0.00000 0.00121 0.00121 2.07057 R21 2.07529 0.00000 0.00000 -0.00238 -0.00238 2.07291 R22 2.64848 0.00027 0.00000 -0.01463 -0.01465 2.63383 R23 2.26847 0.00229 0.00000 0.01162 0.01162 2.28009 R24 2.64469 -0.00035 0.00000 -0.00072 -0.00080 2.64389 R25 2.27069 -0.00006 0.00000 0.00187 0.00187 2.27255 A1 2.06848 0.00011 0.00000 0.00259 0.00167 2.07015 A2 2.09791 -0.00015 0.00000 -0.01155 -0.01134 2.08657 A3 2.08997 0.00004 0.00000 0.00185 0.00200 2.09197 A4 1.72283 -0.00003 0.00000 0.01763 0.01835 1.74118 A5 2.07830 0.00009 0.00000 -0.01178 -0.01275 2.06555 A6 2.08818 -0.00014 0.00000 0.00372 0.00211 2.09029 A7 1.71816 -0.00002 0.00000 0.01887 0.01984 1.73800 A8 1.63971 0.00011 0.00000 0.01796 0.01611 1.65582 A9 2.03898 0.00002 0.00000 -0.01456 -0.01347 2.02550 A10 1.73406 -0.00004 0.00000 -0.02841 -0.02778 1.70628 A11 2.07380 0.00002 0.00000 0.01613 0.01516 2.08896 A12 2.08691 -0.00001 0.00000 -0.00640 -0.00795 2.07895 A13 1.72226 -0.00006 0.00000 -0.00883 -0.00783 1.71443 A14 1.65067 0.00001 0.00000 -0.01050 -0.01259 1.63809 A15 2.03341 0.00004 0.00000 0.01154 0.01296 2.04637 A16 2.06779 0.00011 0.00000 0.00188 0.00127 2.06907 A17 2.09050 -0.00006 0.00000 -0.00435 -0.00441 2.08609 A18 2.09532 -0.00003 0.00000 0.00995 0.01007 2.10539 A19 1.56281 0.00001 0.00000 -0.00309 -0.00120 1.56161 A20 1.86309 -0.00011 0.00000 0.02591 0.02223 1.88532 A21 1.69521 0.00023 0.00000 0.06470 0.06638 1.76159 A22 2.21372 0.00010 0.00000 -0.00641 -0.00848 2.20524 A23 2.09912 0.00004 0.00000 -0.01383 -0.01543 2.08368 A24 1.87961 -0.00018 0.00000 -0.01685 -0.01676 1.86286 A25 1.87689 -0.00010 0.00000 -0.02191 -0.02515 1.85175 A26 1.56914 -0.00005 0.00000 -0.02429 -0.02213 1.54701 A27 1.71606 0.00008 0.00000 -0.05128 -0.04983 1.66624 A28 2.20711 0.00009 0.00000 0.02379 0.02094 2.22805 A29 1.87447 -0.00010 0.00000 0.01128 0.01156 1.88603 A30 2.09191 0.00006 0.00000 0.01198 0.00947 2.10138 A31 1.92802 0.00005 0.00000 0.00974 0.01077 1.93879 A32 1.86901 -0.00005 0.00000 -0.01338 -0.01240 1.85662 A33 1.96784 0.00004 0.00000 0.00525 0.00191 1.96974 A34 1.84476 0.00000 0.00000 -0.00271 -0.00316 1.84160 A35 1.94047 0.00000 0.00000 0.00303 0.00402 1.94448 A36 1.90811 -0.00005 0.00000 -0.00332 -0.00246 1.90565 A37 1.96853 -0.00003 0.00000 -0.00273 -0.00577 1.96277 A38 1.93032 0.00001 0.00000 -0.01031 -0.00938 1.92095 A39 1.86595 0.00003 0.00000 0.01370 0.01455 1.88050 A40 1.94203 0.00003 0.00000 -0.00592 -0.00531 1.93672 A41 1.90686 -0.00006 0.00000 0.00601 0.00703 1.91389 A42 1.84416 0.00002 0.00000 0.00062 0.00022 1.84439 A43 1.87358 0.00003 0.00000 0.00432 0.00394 1.87752 A44 2.28449 0.00007 0.00000 0.00216 0.00224 2.28673 A45 2.12510 -0.00010 0.00000 -0.00657 -0.00654 2.11857 A46 1.87434 0.00025 0.00000 -0.00113 -0.00145 1.87289 A47 2.28153 -0.00013 0.00000 0.00484 0.00487 2.28639 A48 2.12725 -0.00012 0.00000 -0.00345 -0.00341 2.12385 A49 1.90733 0.00003 0.00000 -0.00153 -0.00158 1.90575 D1 -1.12869 -0.00009 0.00000 -0.00548 -0.00426 -1.13294 D2 -2.95750 -0.00008 0.00000 -0.03509 -0.03494 -2.99244 D3 0.61024 -0.00001 0.00000 0.02725 0.02658 0.63682 D4 1.76557 -0.00009 0.00000 -0.03737 -0.03633 1.72924 D5 -0.06324 -0.00007 0.00000 -0.06698 -0.06701 -0.13025 D6 -2.77868 -0.00001 0.00000 -0.00464 -0.00549 -2.78417 D7 0.01630 -0.00008 0.00000 -0.08974 -0.08982 -0.07352 D8 2.89931 -0.00001 0.00000 -0.05615 -0.05671 2.84260 D9 -2.87911 -0.00006 0.00000 -0.05605 -0.05571 -2.93482 D10 0.00390 0.00001 0.00000 -0.02246 -0.02260 -0.01870 D11 -3.07355 -0.00002 0.00000 0.09962 0.09955 -2.97400 D12 0.96537 -0.00011 0.00000 0.10169 0.10384 1.06921 D13 -0.97101 0.00003 0.00000 0.08938 0.08912 -0.88190 D14 -0.95613 0.00006 0.00000 0.09710 0.09703 -0.85910 D15 3.08278 -0.00002 0.00000 0.09916 0.10132 -3.09908 D16 1.14640 0.00012 0.00000 0.08685 0.08660 1.23300 D17 1.10116 0.00010 0.00000 0.08883 0.09011 1.19128 D18 -1.14311 0.00001 0.00000 0.09090 0.09441 -1.04870 D19 -3.07949 0.00015 0.00000 0.07859 0.07968 -2.99981 D20 -0.59439 0.00011 0.00000 0.09851 0.09840 -0.49598 D21 -2.78179 0.00008 0.00000 0.11648 0.11682 -2.66497 D22 1.50186 0.00003 0.00000 0.11339 0.11335 1.61520 D23 1.19203 0.00012 0.00000 0.13055 0.13008 1.32211 D24 -0.99537 0.00009 0.00000 0.14852 0.14849 -0.84688 D25 -2.99491 0.00004 0.00000 0.14544 0.14502 -2.84989 D26 2.96400 0.00015 0.00000 0.15895 0.15850 3.12250 D27 0.77660 0.00013 0.00000 0.17691 0.17691 0.95351 D28 -1.22294 0.00008 0.00000 0.17383 0.17344 -1.04950 D29 1.13272 0.00011 0.00000 -0.00140 -0.00279 1.12993 D30 -1.74956 0.00005 0.00000 -0.03290 -0.03405 -1.78361 D31 2.97189 0.00002 0.00000 -0.02417 -0.02467 2.94722 D32 0.08962 -0.00004 0.00000 -0.05568 -0.05593 0.03368 D33 -0.62563 0.00013 0.00000 0.03007 0.03055 -0.59508 D34 2.77528 0.00007 0.00000 -0.00143 -0.00072 2.77457 D35 -1.00064 0.00003 0.00000 0.10393 0.10159 -0.89905 D36 3.03959 -0.00003 0.00000 0.09352 0.09324 3.13283 D37 0.94184 -0.00008 0.00000 0.08972 0.08940 1.03124 D38 -3.11753 0.00004 0.00000 0.09742 0.09523 -3.02230 D39 0.92269 -0.00002 0.00000 0.08701 0.08688 1.00957 D40 -1.17505 -0.00007 0.00000 0.08321 0.08304 -1.09202 D41 1.11109 0.00001 0.00000 0.08934 0.08584 1.19693 D42 -1.13187 -0.00005 0.00000 0.07893 0.07749 -1.05438 D43 3.05357 -0.00010 0.00000 0.07513 0.07365 3.12721 D44 2.75864 -0.00004 0.00000 0.11007 0.10962 2.86826 D45 -1.52378 -0.00003 0.00000 0.10444 0.10443 -1.41934 D46 0.57562 -0.00010 0.00000 0.09459 0.09435 0.66997 D47 0.95279 0.00001 0.00000 0.15104 0.15097 1.10376 D48 2.95355 0.00001 0.00000 0.14542 0.14579 3.09934 D49 -1.23023 -0.00006 0.00000 0.13556 0.13570 -1.09453 D50 -0.82863 0.00007 0.00000 0.16440 0.16424 -0.66439 D51 1.17214 0.00007 0.00000 0.15878 0.15905 1.33119 D52 -3.01164 0.00000 0.00000 0.14892 0.14896 -2.86268 D53 0.01970 -0.00004 0.00000 -0.11698 -0.11712 -0.09742 D54 1.82394 -0.00014 0.00000 -0.15591 -0.15793 1.66600 D55 -1.81218 -0.00004 0.00000 -0.05494 -0.05579 -1.86798 D56 -1.76778 0.00000 0.00000 -0.13141 -0.12987 -1.89765 D57 0.03646 -0.00011 0.00000 -0.17034 -0.17069 -0.13423 D58 2.68352 -0.00001 0.00000 -0.06937 -0.06855 2.61498 D59 1.82465 0.00010 0.00000 -0.04077 -0.04023 1.78442 D60 -2.65430 0.00000 0.00000 -0.07970 -0.08105 -2.73534 D61 -0.00723 0.00010 0.00000 0.02127 0.02110 0.01386 D62 1.83006 -0.00008 0.00000 0.01758 0.01502 1.84508 D63 -1.30671 -0.00004 0.00000 0.04197 0.03994 -1.26677 D64 -2.81862 0.00007 0.00000 0.05008 0.04950 -2.76912 D65 0.32780 0.00011 0.00000 0.07446 0.07442 0.40222 D66 -0.09267 -0.00001 0.00000 -0.03112 -0.03052 -0.12319 D67 3.05375 0.00003 0.00000 -0.00673 -0.00559 3.04816 D68 -1.83957 -0.00003 0.00000 0.03595 0.03810 -1.80146 D69 1.28950 0.00008 0.00000 0.05980 0.06182 1.35132 D70 0.10486 -0.00013 0.00000 -0.00485 -0.00537 0.09949 D71 -3.04927 -0.00002 0.00000 0.01899 0.01835 -3.03092 D72 2.79068 -0.00002 0.00000 0.09218 0.09178 2.88246 D73 -0.36344 0.00009 0.00000 0.11603 0.11549 -0.24795 D74 0.01557 0.00003 0.00000 -0.14229 -0.14223 -0.12665 D75 2.19662 0.00005 0.00000 -0.16274 -0.16302 2.03359 D76 -2.05698 0.00005 0.00000 -0.16178 -0.16160 -2.21858 D77 -2.16066 -0.00006 0.00000 -0.16155 -0.16123 -2.32188 D78 0.02039 -0.00005 0.00000 -0.18200 -0.18203 -0.16164 D79 2.04997 -0.00004 0.00000 -0.18104 -0.18060 1.86937 D80 2.09238 -0.00003 0.00000 -0.15801 -0.15821 1.93417 D81 -2.00977 -0.00002 0.00000 -0.17846 -0.17900 -2.18877 D82 0.01982 -0.00001 0.00000 -0.17750 -0.17758 -0.15776 D83 0.16097 -0.00007 0.00000 0.02835 0.02765 0.18862 D84 -2.98491 -0.00010 0.00000 0.00670 0.00565 -2.97926 D85 -0.16542 0.00011 0.00000 -0.01500 -0.01429 -0.17971 D86 2.98735 0.00002 0.00000 -0.03635 -0.03539 2.95196 Item Value Threshold Converged? Maximum Force 0.002292 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.373157 0.001800 NO RMS Displacement 0.096178 0.001200 NO Predicted change in Energy=-3.517036D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.572988 -0.207071 0.053003 2 6 0 6.935584 -0.406269 0.272236 3 6 0 5.947664 2.141155 0.336762 4 6 0 5.079207 1.106036 0.042160 5 1 0 4.972708 -1.014163 -0.357797 6 1 0 4.104928 1.308084 -0.394135 7 6 0 7.746202 0.553416 -1.527194 8 1 0 8.723513 0.156849 -1.286312 9 6 0 7.371708 1.893581 -1.506212 10 1 0 7.945682 2.733714 -1.142913 11 1 0 5.640578 3.168555 0.159182 12 1 0 7.338905 -1.407889 0.140519 13 6 0 7.049104 1.912515 1.347797 14 1 0 7.811963 2.694818 1.282735 15 1 0 6.589600 2.031721 2.338835 16 6 0 7.681532 0.490376 1.243689 17 1 0 8.738924 0.551113 0.962999 18 1 0 7.663416 0.005542 2.227495 19 6 0 6.934180 -0.101287 -2.585908 20 6 0 6.323026 2.090599 -2.521344 21 8 0 6.001295 0.830606 -3.037429 22 8 0 6.965342 -1.223773 -3.027342 23 8 0 5.785579 3.091162 -2.916602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394421 0.000000 3 C 2.394800 2.733042 0.000000 4 C 1.402921 2.405439 1.382924 0.000000 5 H 1.086503 2.149269 3.374757 2.160220 0.000000 6 H 2.156578 3.375747 2.150324 1.086461 2.479353 7 C 2.792529 2.194548 3.038089 3.143425 3.393679 8 H 3.442675 2.437799 3.778516 3.993340 4.037567 9 C 3.174789 2.939794 2.342168 2.876325 3.940689 10 H 3.963346 3.589211 2.555903 3.502915 4.847841 11 H 3.377972 3.803839 1.086916 2.140751 4.267135 12 H 2.137308 1.087778 3.817038 3.381675 2.449944 13 C 2.889300 2.558608 1.512494 2.497116 3.973149 14 H 3.866033 3.377261 2.162641 3.395763 4.950682 15 H 3.357188 3.214705 2.105315 2.900499 4.377621 16 C 2.519945 1.517937 2.560056 2.931689 3.487997 17 H 3.380249 2.155405 3.272849 3.814369 4.287070 18 H 3.023823 2.126586 3.328592 3.558780 3.868261 19 C 2.971176 2.874370 3.813628 3.435884 3.105671 20 C 3.531163 3.796533 2.883093 3.014632 4.017940 21 O 3.288007 3.654673 3.620163 3.226450 3.411977 22 O 3.529994 3.399472 4.865759 4.290380 3.337813 23 O 4.443208 4.870649 3.393105 3.632349 4.905297 6 7 8 9 10 6 H 0.000000 7 C 3.887444 0.000000 8 H 4.842794 1.081862 0.000000 9 C 3.500196 1.391663 2.211780 0.000000 10 H 4.164670 2.222873 2.695518 1.080397 0.000000 11 H 2.475022 3.757189 4.545802 2.719542 2.682916 12 H 4.256873 2.606507 2.530098 3.689513 4.378157 13 C 3.473879 3.255559 3.581136 2.872246 2.771616 14 H 4.298492 3.533500 3.724542 2.934967 2.429642 15 H 3.763824 4.297591 4.605477 3.926214 3.801883 16 C 4.017861 2.772354 2.756424 3.102729 3.286063 17 H 4.887610 2.680777 2.283656 3.125461 3.134940 18 H 4.607863 3.795354 3.673356 4.194086 4.345371 19 C 3.846409 1.486234 2.226498 2.310123 3.338054 20 C 3.171326 2.318770 3.320697 1.472767 2.224113 21 O 3.288038 2.324294 3.306180 2.313562 3.315366 22 O 4.639617 2.453281 2.833455 3.492401 4.491530 23 O 3.516645 3.494947 4.460885 2.437049 2.817763 11 12 13 14 15 11 H 0.000000 12 H 4.881445 0.000000 13 C 2.230334 3.544938 0.000000 14 H 2.490324 4.284932 1.094616 0.000000 15 H 2.635132 4.150297 1.098868 1.746201 0.000000 16 C 3.537554 2.222113 1.559898 2.208642 2.183438 17 H 4.134837 2.544448 2.203854 2.357320 2.950376 18 H 4.286543 2.541370 2.188103 2.854268 2.295840 19 C 4.461030 3.050314 4.420706 4.853360 5.377876 20 C 2.968660 4.511867 3.940705 4.129531 4.867840 21 O 3.976737 4.110890 4.636662 5.041589 5.540125 22 O 5.585828 3.195121 5.383787 5.886330 6.287708 23 O 3.080172 5.656879 4.601174 4.679503 5.421114 16 17 18 19 20 16 C 0.000000 17 H 1.095697 0.000000 18 H 1.096936 1.747374 0.000000 19 C 3.946443 4.034534 4.869502 0.000000 20 C 4.310652 4.510790 5.356826 2.276409 0.000000 21 O 4.611607 4.855528 5.582365 1.393761 1.399084 22 O 4.657568 4.713665 5.441676 1.206570 3.413746 23 O 5.259919 5.497763 6.285623 3.408867 1.202583 21 22 23 21 O 0.000000 22 O 2.269352 0.000000 23 O 2.274038 4.474681 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 -0.951056 0.810311 1.404101 2 6 0 -1.297285 1.387389 0.182825 3 6 0 -1.329040 -1.335912 0.411164 4 6 0 -0.925056 -0.588906 1.502612 5 1 0 -0.463403 1.415241 2.163537 6 1 0 -0.400882 -1.057674 2.330799 7 6 0 0.389627 0.703912 -1.043238 8 1 0 0.064466 1.360765 -1.839004 9 6 0 0.371630 -0.687495 -1.062955 10 1 0 -0.067025 -1.331403 -1.811433 11 1 0 -1.148206 -2.407567 0.395592 12 1 0 -1.180451 2.462775 0.068128 13 6 0 -2.436776 -0.807634 -0.472851 14 1 0 -2.466255 -1.340903 -1.428329 15 1 0 -3.380862 -1.056007 0.031651 16 6 0 -2.359215 0.735910 -0.684362 17 1 0 -2.184792 0.978918 -1.738438 18 1 0 -3.324037 1.192064 -0.430766 19 6 0 1.538742 1.104966 -0.190255 20 6 0 1.479083 -1.170458 -0.220733 21 8 0 2.055661 -0.051798 0.390489 22 8 0 2.003114 2.191703 0.052993 23 8 0 1.899665 -2.280994 -0.030930 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2277885 0.8455413 0.6465729 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 813.6559991767 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999795 0.017604 0.000239 0.009981 Ang= 2.32 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. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.682655231 A.U. after 13 cycles NFock= 13 Conv=0.56D-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 0.000265049 -0.001374195 -0.000720526 2 6 -0.001170632 -0.000682872 0.002549972 3 6 0.003035017 0.002420172 -0.000534136 4 6 -0.003155455 -0.002818200 -0.000264125 5 1 -0.000453794 0.000124750 0.000051432 6 1 -0.000082024 0.000460842 -0.000143745 7 6 0.000997865 -0.001880431 -0.002970732 8 1 0.000321741 0.000143792 0.000182305 9 6 -0.001128913 0.002801364 0.002159780 10 1 0.001308432 0.000053911 -0.000754561 11 1 -0.000559953 0.000084911 0.000546737 12 1 0.000457118 0.000196502 -0.000845407 13 6 0.000406939 -0.001026923 0.001403537 14 1 0.000429715 -0.000326060 -0.000852447 15 1 0.000251936 -0.000079077 0.000091566 16 6 0.000173417 0.001818646 -0.001269887 17 1 0.000183974 -0.000055873 0.000582219 18 1 -0.000705521 0.000153142 0.000192103 19 6 -0.002543984 -0.009054192 -0.002229028 20 6 0.000802185 0.002923655 -0.000131545 21 8 -0.000010174 -0.000993253 -0.001899879 22 8 0.001837404 0.007379865 0.004079841 23 8 -0.000660342 -0.000270476 0.000776525 ------------------------------------------------------------------- Cartesian Forces: Max 0.009054192 RMS 0.001973595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008309033 RMS 0.000909184 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 24 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 --- -0.04924 0.00095 0.00281 0.00651 0.00867 Eigenvalues --- 0.01235 0.01336 0.01394 0.01609 0.01884 Eigenvalues --- 0.01931 0.02443 0.02485 0.02529 0.02766 Eigenvalues --- 0.03115 0.03504 0.04012 0.04094 0.04203 Eigenvalues --- 0.04240 0.04516 0.04555 0.05203 0.06516 Eigenvalues --- 0.06935 0.07046 0.07711 0.08004 0.08050 Eigenvalues --- 0.08905 0.09112 0.09883 0.10162 0.11265 Eigenvalues --- 0.11366 0.14156 0.16234 0.17946 0.20401 Eigenvalues --- 0.22867 0.23238 0.26952 0.27849 0.28031 Eigenvalues --- 0.28716 0.28835 0.28971 0.29166 0.29197 Eigenvalues --- 0.29483 0.29562 0.29672 0.29897 0.30288 Eigenvalues --- 0.30672 0.32424 0.34208 0.34580 0.39900 Eigenvalues --- 0.63210 0.65820 0.75091 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D46 D33 1 -0.56488 -0.54422 0.15248 0.13883 -0.13873 D3 D20 D34 D55 D6 1 0.13860 -0.12207 -0.12154 -0.11965 0.11687 RFO step: Lambda0=1.340073967D-06 Lambda=-1.08885873D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04035326 RMS(Int)= 0.00082205 Iteration 2 RMS(Cart)= 0.00108005 RMS(Int)= 0.00024451 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00024451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63507 0.00073 0.00000 -0.00484 -0.00497 2.63010 R2 2.65114 0.00057 0.00000 0.00042 0.00022 2.65136 R3 2.05319 0.00014 0.00000 0.00033 0.00033 2.05353 R4 4.14710 0.00113 0.00000 0.10663 0.10654 4.25363 R5 2.05560 0.00009 0.00000 -0.00018 -0.00018 2.05542 R6 2.86849 0.00051 0.00000 -0.00435 -0.00412 2.86436 R7 2.61335 0.00383 0.00000 0.01560 0.01554 2.62888 R8 4.42606 0.00009 0.00000 -0.10091 -0.10099 4.32506 R9 2.05397 0.00015 0.00000 0.00079 0.00079 2.05476 R10 2.85820 0.00048 0.00000 0.00365 0.00380 2.86201 R11 2.05311 0.00022 0.00000 0.00048 0.00048 2.05359 R12 2.04442 0.00028 0.00000 0.00035 0.00035 2.04477 R13 2.62986 0.00204 0.00000 0.00260 0.00239 2.63226 R14 2.80857 -0.00075 0.00000 -0.01042 -0.01042 2.79815 R15 2.04165 0.00049 0.00000 0.00242 0.00242 2.04408 R16 2.78313 0.00050 0.00000 0.00977 0.00982 2.79295 R17 2.06853 0.00011 0.00000 0.00067 0.00067 2.06920 R18 2.07656 -0.00003 0.00000 -0.00132 -0.00132 2.07524 R19 2.94778 -0.00144 0.00000 -0.00472 -0.00424 2.94354 R20 2.07057 0.00002 0.00000 -0.00073 -0.00073 2.06984 R21 2.07291 0.00012 0.00000 0.00171 0.00171 2.07462 R22 2.63383 0.00127 0.00000 0.00839 0.00831 2.64214 R23 2.28009 -0.00831 0.00000 -0.01102 -0.01102 2.26907 R24 2.64389 0.00313 0.00000 0.00708 0.00701 2.65089 R25 2.27255 -0.00019 0.00000 -0.00181 -0.00181 2.27074 A1 2.07015 -0.00034 0.00000 -0.00154 -0.00165 2.06850 A2 2.08657 0.00064 0.00000 0.00868 0.00864 2.09521 A3 2.09197 -0.00023 0.00000 -0.00212 -0.00217 2.08980 A4 1.74118 0.00042 0.00000 -0.01244 -0.01222 1.72896 A5 2.06555 -0.00027 0.00000 0.00830 0.00789 2.07344 A6 2.09029 0.00036 0.00000 0.00470 0.00429 2.09458 A7 1.73800 -0.00024 0.00000 -0.01468 -0.01451 1.72349 A8 1.65582 -0.00054 0.00000 -0.01202 -0.01231 1.64351 A9 2.02550 0.00008 0.00000 0.00549 0.00546 2.03097 A10 1.70628 0.00037 0.00000 0.01979 0.01995 1.72623 A11 2.08896 -0.00010 0.00000 -0.00888 -0.00921 2.07975 A12 2.07895 -0.00019 0.00000 0.00156 0.00111 2.08006 A13 1.71443 -0.00005 0.00000 0.00339 0.00358 1.71800 A14 1.63809 -0.00005 0.00000 0.01049 0.01012 1.64821 A15 2.04637 0.00018 0.00000 -0.00589 -0.00572 2.04065 A16 2.06907 -0.00046 0.00000 -0.00172 -0.00175 2.06732 A17 2.08609 0.00069 0.00000 0.00633 0.00622 2.09231 A18 2.10539 -0.00024 0.00000 -0.00835 -0.00838 2.09702 A19 1.56161 0.00033 0.00000 0.00028 0.00060 1.56221 A20 1.88532 -0.00007 0.00000 -0.01373 -0.01435 1.87097 A21 1.76159 -0.00073 0.00000 -0.03358 -0.03324 1.72835 A22 2.20524 -0.00053 0.00000 0.00464 0.00414 2.20938 A23 2.08368 -0.00017 0.00000 0.00550 0.00507 2.08876 A24 1.86286 0.00087 0.00000 0.01351 0.01341 1.87627 A25 1.85175 -0.00027 0.00000 0.01625 0.01576 1.86750 A26 1.54701 0.00045 0.00000 0.02193 0.02242 1.56943 A27 1.66624 0.00021 0.00000 0.01916 0.01940 1.68563 A28 2.22805 -0.00026 0.00000 -0.01444 -0.01538 2.21268 A29 1.88603 -0.00022 0.00000 -0.00794 -0.00798 1.87806 A30 2.10138 0.00034 0.00000 0.00003 -0.00089 2.10048 A31 1.93879 -0.00008 0.00000 -0.00571 -0.00566 1.93314 A32 1.85662 0.00025 0.00000 0.00593 0.00606 1.86268 A33 1.96974 -0.00003 0.00000 -0.00161 -0.00196 1.96779 A34 1.84160 0.00023 0.00000 0.00511 0.00508 1.84667 A35 1.94448 -0.00009 0.00000 -0.00385 -0.00373 1.94075 A36 1.90565 -0.00026 0.00000 0.00125 0.00129 1.90693 A37 1.96277 0.00074 0.00000 0.00452 0.00423 1.96699 A38 1.92095 0.00008 0.00000 0.00412 0.00420 1.92515 A39 1.88050 -0.00032 0.00000 -0.00710 -0.00705 1.87345 A40 1.93672 -0.00034 0.00000 0.00331 0.00332 1.94005 A41 1.91389 -0.00037 0.00000 -0.00517 -0.00507 1.90882 A42 1.84439 0.00017 0.00000 -0.00038 -0.00041 1.84398 A43 1.87752 -0.00011 0.00000 -0.00298 -0.00315 1.87436 A44 2.28673 -0.00253 0.00000 -0.00624 -0.00626 2.28047 A45 2.11857 0.00265 0.00000 0.00977 0.00976 2.12832 A46 1.87289 -0.00051 0.00000 0.00014 0.00009 1.87298 A47 2.28639 0.00028 0.00000 -0.00066 -0.00070 2.28569 A48 2.12385 0.00024 0.00000 0.00069 0.00065 2.12450 A49 1.90575 0.00008 0.00000 0.00297 0.00278 1.90853 D1 -1.13294 -0.00013 0.00000 0.00153 0.00171 -1.13124 D2 -2.99244 0.00000 0.00000 0.02375 0.02381 -2.96863 D3 0.63682 -0.00040 0.00000 -0.01907 -0.01924 0.61759 D4 1.72924 0.00006 0.00000 0.02102 0.02118 1.75043 D5 -0.13025 0.00019 0.00000 0.04325 0.04329 -0.08696 D6 -2.78417 -0.00021 0.00000 0.00043 0.00024 -2.78394 D7 -0.07352 0.00030 0.00000 0.04619 0.04613 -0.02739 D8 2.84260 0.00018 0.00000 0.02677 0.02655 2.86915 D9 -2.93482 -0.00003 0.00000 0.02486 0.02494 -2.90988 D10 -0.01870 -0.00015 0.00000 0.00544 0.00537 -0.01333 D11 -2.97400 0.00017 0.00000 -0.03622 -0.03623 -3.01022 D12 1.06921 0.00062 0.00000 -0.03798 -0.03748 1.03173 D13 -0.88190 -0.00001 0.00000 -0.03390 -0.03396 -0.91586 D14 -0.85910 -0.00006 0.00000 -0.03564 -0.03567 -0.89477 D15 -3.09908 0.00039 0.00000 -0.03740 -0.03692 -3.13600 D16 1.23300 -0.00024 0.00000 -0.03332 -0.03341 1.19959 D17 1.19128 -0.00016 0.00000 -0.03550 -0.03531 1.15597 D18 -1.04870 0.00030 0.00000 -0.03725 -0.03656 -1.08526 D19 -2.99981 -0.00033 0.00000 -0.03317 -0.03305 -3.03285 D20 -0.49598 -0.00007 0.00000 -0.03210 -0.03209 -0.52807 D21 -2.66497 -0.00023 0.00000 -0.04275 -0.04272 -2.70769 D22 1.61520 -0.00028 0.00000 -0.04054 -0.04053 1.57467 D23 1.32211 0.00018 0.00000 -0.05297 -0.05300 1.26911 D24 -0.84688 0.00002 0.00000 -0.06362 -0.06364 -0.91052 D25 -2.84989 -0.00004 0.00000 -0.06141 -0.06145 -2.91134 D26 3.12250 -0.00036 0.00000 -0.07474 -0.07479 3.04771 D27 0.95351 -0.00052 0.00000 -0.08539 -0.08543 0.86809 D28 -1.04950 -0.00058 0.00000 -0.08317 -0.08324 -1.13273 D29 1.12993 0.00011 0.00000 0.00170 0.00148 1.13141 D30 -1.78361 0.00010 0.00000 0.01937 0.01916 -1.76445 D31 2.94722 0.00024 0.00000 0.01552 0.01537 2.96259 D32 0.03368 0.00023 0.00000 0.03319 0.03304 0.06672 D33 -0.59508 -0.00001 0.00000 -0.02245 -0.02240 -0.61748 D34 2.77457 -0.00002 0.00000 -0.00478 -0.00473 2.76984 D35 -0.89905 -0.00005 0.00000 -0.03593 -0.03642 -0.93547 D36 3.13283 0.00013 0.00000 -0.03164 -0.03186 3.10096 D37 1.03124 -0.00027 0.00000 -0.03435 -0.03446 0.99678 D38 -3.02230 -0.00002 0.00000 -0.03257 -0.03297 -3.05527 D39 1.00957 0.00015 0.00000 -0.02827 -0.02841 0.98116 D40 -1.09202 -0.00024 0.00000 -0.03098 -0.03101 -1.12303 D41 1.19693 -0.00019 0.00000 -0.02917 -0.02976 1.16717 D42 -1.05438 -0.00001 0.00000 -0.02488 -0.02520 -1.07958 D43 3.12721 -0.00041 0.00000 -0.02759 -0.02780 3.09941 D44 2.86826 -0.00021 0.00000 -0.03935 -0.03940 2.82887 D45 -1.41934 0.00016 0.00000 -0.03285 -0.03286 -1.45221 D46 0.66997 0.00000 0.00000 -0.02837 -0.02845 0.64152 D47 1.10376 -0.00057 0.00000 -0.06864 -0.06870 1.03507 D48 3.09934 -0.00020 0.00000 -0.06215 -0.06216 3.03718 D49 -1.09453 -0.00037 0.00000 -0.05767 -0.05775 -1.15228 D50 -0.66439 -0.00052 0.00000 -0.07715 -0.07717 -0.74156 D51 1.33119 -0.00015 0.00000 -0.07065 -0.07064 1.26055 D52 -2.86268 -0.00031 0.00000 -0.06617 -0.06622 -2.92890 D53 -0.09742 0.00020 0.00000 0.04400 0.04393 -0.05349 D54 1.66600 0.00045 0.00000 0.08065 0.08004 1.74604 D55 -1.86798 0.00014 0.00000 0.01921 0.01909 -1.84889 D56 -1.89765 0.00008 0.00000 0.05270 0.05300 -1.84465 D57 -0.13423 0.00033 0.00000 0.08934 0.08911 -0.04512 D58 2.61498 0.00003 0.00000 0.02790 0.02816 2.64314 D59 1.78442 -0.00028 0.00000 0.00612 0.00610 1.79052 D60 -2.73534 -0.00002 0.00000 0.04276 0.04221 -2.69314 D61 0.01386 -0.00033 0.00000 -0.01868 -0.01874 -0.00488 D62 1.84508 0.00045 0.00000 0.00672 0.00618 1.85126 D63 -1.26677 -0.00031 0.00000 -0.01512 -0.01548 -1.28225 D64 -2.76912 0.00037 0.00000 -0.01121 -0.01139 -2.78051 D65 0.40222 -0.00038 0.00000 -0.03306 -0.03305 0.36917 D66 -0.12319 0.00054 0.00000 0.03092 0.03106 -0.09212 D67 3.04816 -0.00022 0.00000 0.00908 0.00940 3.05756 D68 -1.80146 0.00019 0.00000 -0.02244 -0.02210 -1.82356 D69 1.35132 -0.00007 0.00000 -0.04020 -0.03978 1.31154 D70 0.09949 -0.00007 0.00000 0.00054 0.00038 0.09987 D71 -3.03092 -0.00033 0.00000 -0.01721 -0.01730 -3.04821 D72 2.88246 -0.00049 0.00000 -0.05929 -0.05962 2.82284 D73 -0.24795 -0.00076 0.00000 -0.07704 -0.07730 -0.32524 D74 -0.12665 -0.00022 0.00000 0.04805 0.04801 -0.07865 D75 2.03359 0.00017 0.00000 0.05926 0.05923 2.09282 D76 -2.21858 -0.00005 0.00000 0.05761 0.05761 -2.16097 D77 -2.32188 -0.00002 0.00000 0.06006 0.06004 -2.26185 D78 -0.16164 0.00037 0.00000 0.07127 0.07126 -0.09038 D79 1.86937 0.00015 0.00000 0.06962 0.06964 1.93901 D80 1.93417 -0.00009 0.00000 0.05529 0.05522 1.98939 D81 -2.18877 0.00030 0.00000 0.06650 0.06644 -2.12233 D82 -0.15776 0.00009 0.00000 0.06485 0.06483 -0.09293 D83 0.18862 -0.00061 0.00000 -0.03131 -0.03139 0.15723 D84 -2.97926 -0.00004 0.00000 -0.01231 -0.01233 -2.99159 D85 -0.17971 0.00043 0.00000 0.01937 0.01952 -0.16019 D86 2.95196 0.00066 0.00000 0.03511 0.03520 2.98716 Item Value Threshold Converged? Maximum Force 0.008309 0.000450 NO RMS Force 0.000909 0.000300 NO Maximum Displacement 0.165060 0.001800 NO RMS Displacement 0.040372 0.001200 NO Predicted change in Energy=-6.503786D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.560102 -0.209156 0.044117 2 6 0 6.914146 -0.424143 0.283744 3 6 0 5.974111 2.139020 0.323495 4 6 0 5.080312 1.109292 0.047691 5 1 0 4.948648 -1.004124 -0.374238 6 1 0 4.105796 1.331940 -0.378562 7 6 0 7.762221 0.593764 -1.535954 8 1 0 8.744297 0.222209 -1.274609 9 6 0 7.339880 1.920637 -1.500032 10 1 0 7.915419 2.774725 -1.169400 11 1 0 5.661337 3.168438 0.166122 12 1 0 7.323305 -1.418963 0.122591 13 6 0 7.082550 1.905199 1.328694 14 1 0 7.873660 2.653687 1.215222 15 1 0 6.648872 2.076697 2.322919 16 6 0 7.660597 0.460282 1.262580 17 1 0 8.729674 0.472698 1.024620 18 1 0 7.582853 -0.008582 2.252215 19 6 0 6.970519 -0.097483 -2.578985 20 6 0 6.284628 2.081688 -2.522229 21 8 0 6.015860 0.809564 -3.048813 22 8 0 7.046612 -1.217444 -3.005211 23 8 0 5.698233 3.059443 -2.901755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391790 0.000000 3 C 2.400706 2.730395 0.000000 4 C 1.403038 2.402102 1.391145 0.000000 5 H 1.086679 2.152325 3.379018 2.159140 0.000000 6 H 2.160704 3.377768 2.152874 1.086713 2.483469 7 C 2.826772 2.250926 3.007109 3.156950 3.437881 8 H 3.473358 2.489114 3.728543 3.995019 4.089194 9 C 3.176165 2.976760 2.288725 2.856462 3.942034 10 H 3.990450 3.653345 2.530124 3.506110 4.869672 11 H 3.381313 3.806575 1.087334 2.142825 4.267340 12 H 2.139784 1.087680 3.810503 3.380636 2.461285 13 C 2.904906 2.558537 1.514508 2.506670 3.989696 14 H 3.862630 3.355795 2.160635 3.398688 4.945873 15 H 3.406388 3.237716 2.111133 2.927955 4.433608 16 C 2.518904 1.515756 2.558178 2.924900 3.489746 17 H 3.387108 2.156238 3.295653 3.831120 4.293479 18 H 3.001241 2.120080 3.304574 3.517425 3.850766 19 C 2.980338 2.881857 3.797257 3.453782 3.125839 20 C 3.515542 3.814311 2.863188 3.000069 3.990106 21 O 3.288119 3.665364 3.625142 3.248603 3.403198 22 O 3.539034 3.385868 4.847307 4.312799 3.371791 23 O 4.402384 4.874549 3.365341 3.589449 4.843841 6 7 8 9 10 6 H 0.000000 7 C 3.905625 0.000000 8 H 4.852845 1.082048 0.000000 9 C 3.473264 1.392930 2.215369 0.000000 10 H 4.149733 2.216849 2.685786 1.081678 0.000000 11 H 2.467613 3.733594 4.501179 2.674057 2.649437 12 H 4.262744 2.644710 2.581634 3.712965 4.427964 13 C 3.479140 3.223045 3.517249 2.840448 2.773124 14 H 4.299298 3.438702 3.587388 2.862672 2.388057 15 H 3.784164 4.281301 4.557646 3.888033 3.779904 16 C 4.011203 2.803558 2.769190 3.141261 3.366913 17 H 4.907898 2.739920 2.312879 3.225201 3.282691 18 H 4.561570 3.839951 3.720310 4.226143 4.423217 19 C 3.884810 1.480719 2.224834 2.318054 3.336067 20 C 3.147180 2.317312 3.326287 1.477965 2.229332 21 O 3.324374 2.320580 3.307137 2.320826 3.316983 22 O 4.695428 2.439526 2.819525 3.492724 4.479111 23 O 3.447699 3.493570 4.469453 2.440638 2.828079 11 12 13 14 15 11 H 0.000000 12 H 4.879374 0.000000 13 C 2.228720 3.544390 0.000000 14 H 2.501990 4.252437 1.094973 0.000000 15 H 2.611302 4.185205 1.098167 1.749290 0.000000 16 C 3.540250 2.223714 1.557656 2.204238 2.181903 17 H 4.173575 2.523869 2.203982 2.350702 2.930551 18 H 4.258811 2.567458 2.183061 2.871864 2.285981 19 C 4.462713 3.028082 4.392407 4.772903 5.372074 20 C 2.965931 4.508712 3.936678 4.101310 4.858822 21 O 4.003221 4.090666 4.636897 5.003420 5.555343 22 O 5.586797 3.146477 5.341808 5.786339 6.276825 23 O 3.070034 5.643018 4.598403 4.674037 5.400622 16 17 18 19 20 16 C 0.000000 17 H 1.095310 0.000000 18 H 1.097841 1.747518 0.000000 19 C 3.942706 4.050395 4.870662 0.000000 20 C 4.341316 4.598612 5.371213 2.285269 0.000000 21 O 4.627664 4.906233 5.587999 1.398159 1.402792 22 O 4.626638 4.682821 5.421202 1.200738 3.420257 23 O 5.286606 5.594399 6.287129 3.418929 1.201626 21 22 23 21 O 0.000000 22 O 2.274448 0.000000 23 O 2.276943 4.485598 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 -0.947077 0.758486 1.435683 2 6 0 -1.319814 1.374915 0.244817 3 6 0 -1.301449 -1.353376 0.350397 4 6 0 -0.921227 -0.643456 1.484738 5 1 0 -0.457174 1.334263 2.216290 6 1 0 -0.401510 -1.147325 2.295266 7 6 0 0.389221 0.698553 -1.054569 8 1 0 0.034955 1.349286 -1.843155 9 6 0 0.376935 -0.694316 -1.059189 10 1 0 -0.022927 -1.335856 -1.832859 11 1 0 -1.128229 -2.426206 0.313990 12 1 0 -1.186486 2.449967 0.147175 13 6 0 -2.410495 -0.807774 -0.524858 14 1 0 -2.388945 -1.274899 -1.514956 15 1 0 -3.357938 -1.121449 -0.066675 16 6 0 -2.382261 0.745774 -0.634333 17 1 0 -2.254322 1.066565 -1.673770 18 1 0 -3.351903 1.150826 -0.316554 19 6 0 1.517288 1.131100 -0.198476 20 6 0 1.498553 -1.154042 -0.213610 21 8 0 2.068302 -0.017097 0.378478 22 8 0 1.949952 2.227484 0.030684 23 8 0 1.921302 -2.257933 0.002293 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2236951 0.8480709 0.6470732 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 813.4465138547 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.006449 -0.000334 -0.006308 Ang= -1.03 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. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.683268836 A.U. after 12 cycles NFock= 12 Conv=0.98D-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 -0.000367653 0.000068644 -0.000003325 2 6 0.000331867 -0.000589211 0.000183415 3 6 -0.000482931 -0.000669797 -0.000077326 4 6 0.000481388 0.001119701 0.000186380 5 1 0.000140152 -0.000057228 -0.000049007 6 1 0.000006022 -0.000167680 -0.000004019 7 6 0.001052082 -0.000698221 0.000036530 8 1 -0.000168055 0.000129429 0.000296682 9 6 -0.000500800 0.000519100 0.000232304 10 1 -0.000046599 0.000017559 -0.000342312 11 1 -0.000118628 -0.000020986 0.000183774 12 1 -0.000008318 0.000037169 -0.000102502 13 6 0.000036998 -0.000041911 -0.000192625 14 1 0.000037911 -0.000016766 -0.000167418 15 1 0.000164642 0.000189782 0.000081255 16 6 -0.000043225 0.000184732 -0.000107908 17 1 0.000069798 -0.000149839 0.000341677 18 1 -0.000176036 -0.000006372 -0.000068815 19 6 0.000000072 0.002060023 0.000423828 20 6 0.000126032 -0.000635411 0.000023316 21 8 -0.000481597 0.000376564 -0.000286762 22 8 -0.000023101 -0.001563825 -0.000597407 23 8 -0.000030023 -0.000085456 0.000010264 ------------------------------------------------------------------- Cartesian Forces: Max 0.002060023 RMS 0.000448074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001668469 RMS 0.000187895 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 11 12 19 24 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 --- -0.04990 0.00029 0.00117 0.00635 0.00894 Eigenvalues --- 0.01192 0.01318 0.01397 0.01610 0.01877 Eigenvalues --- 0.01953 0.02431 0.02485 0.02534 0.02721 Eigenvalues --- 0.03118 0.03499 0.04021 0.04100 0.04204 Eigenvalues --- 0.04244 0.04522 0.04558 0.05205 0.06521 Eigenvalues --- 0.06937 0.07048 0.07734 0.08043 0.08061 Eigenvalues --- 0.08909 0.09115 0.09907 0.10192 0.11275 Eigenvalues --- 0.11388 0.14179 0.16618 0.17996 0.20523 Eigenvalues --- 0.22858 0.23260 0.27023 0.27860 0.28073 Eigenvalues --- 0.28765 0.28851 0.28984 0.29186 0.29240 Eigenvalues --- 0.29488 0.29568 0.29676 0.29904 0.30380 Eigenvalues --- 0.30708 0.32479 0.34320 0.34746 0.39956 Eigenvalues --- 0.63246 0.65933 0.77124 Eigenvectors required to have negative eigenvalues: R4 R8 D3 D33 D60 1 0.55841 0.55305 -0.14453 0.13859 -0.13813 D46 D6 D20 D58 D34 1 -0.13584 -0.13050 0.13048 0.12787 0.12629 RFO step: Lambda0=1.845692559D-06 Lambda=-4.57807370D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06866527 RMS(Int)= 0.00244517 Iteration 2 RMS(Cart)= 0.00319104 RMS(Int)= 0.00061550 Iteration 3 RMS(Cart)= 0.00000488 RMS(Int)= 0.00061549 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63010 0.00021 0.00000 0.00154 0.00157 2.63167 R2 2.65136 0.00024 0.00000 0.00707 0.00706 2.65842 R3 2.05353 -0.00002 0.00000 -0.00043 -0.00043 2.05310 R4 4.25363 0.00014 0.00000 0.03162 0.03149 4.28512 R5 2.05542 -0.00002 0.00000 -0.00071 -0.00071 2.05471 R6 2.86436 0.00006 0.00000 -0.00117 -0.00108 2.86329 R7 2.62888 -0.00079 0.00000 -0.00465 -0.00469 2.62419 R8 4.32506 0.00003 0.00000 -0.05006 -0.05015 4.27492 R9 2.05476 -0.00001 0.00000 0.00053 0.00053 2.05529 R10 2.86201 0.00006 0.00000 0.00114 0.00136 2.86336 R11 2.05359 -0.00003 0.00000 -0.00050 -0.00050 2.05310 R12 2.04477 -0.00012 0.00000 -0.00131 -0.00131 2.04347 R13 2.63226 0.00040 0.00000 0.00413 0.00344 2.63570 R14 2.79815 0.00027 0.00000 0.00036 0.00021 2.79837 R15 2.04408 -0.00011 0.00000 -0.00055 -0.00055 2.04353 R16 2.79295 0.00002 0.00000 0.00355 0.00351 2.79646 R17 2.06920 0.00003 0.00000 0.00048 0.00048 2.06968 R18 2.07524 0.00004 0.00000 -0.00010 -0.00010 2.07513 R19 2.94354 0.00014 0.00000 0.00095 0.00134 2.94489 R20 2.06984 -0.00001 0.00000 -0.00033 -0.00033 2.06950 R21 2.07462 -0.00004 0.00000 -0.00008 -0.00008 2.07454 R22 2.64214 0.00023 0.00000 0.00764 0.00786 2.64999 R23 2.26907 0.00167 0.00000 0.00952 0.00952 2.27858 R24 2.65089 -0.00038 0.00000 -0.01087 -0.01059 2.64030 R25 2.27074 -0.00006 0.00000 0.00110 0.00110 2.27184 A1 2.06850 0.00002 0.00000 -0.00040 -0.00108 2.06742 A2 2.09521 -0.00014 0.00000 -0.00242 -0.00208 2.09312 A3 2.08980 0.00012 0.00000 0.00310 0.00341 2.09321 A4 1.72896 -0.00007 0.00000 -0.00020 0.00010 1.72906 A5 2.07344 0.00007 0.00000 0.00329 0.00322 2.07666 A6 2.09458 -0.00017 0.00000 -0.01600 -0.01675 2.07783 A7 1.72349 0.00002 0.00000 0.00297 0.00334 1.72683 A8 1.64351 0.00001 0.00000 0.01023 0.00932 1.65283 A9 2.03097 0.00012 0.00000 0.00709 0.00792 2.03888 A10 1.72623 0.00007 0.00000 0.00005 0.00035 1.72658 A11 2.07975 -0.00008 0.00000 -0.00681 -0.00678 2.07297 A12 2.08006 0.00005 0.00000 0.01463 0.01379 2.09385 A13 1.71800 0.00002 0.00000 0.01130 0.01169 1.72969 A14 1.64821 -0.00006 0.00000 -0.00833 -0.00913 1.63908 A15 2.04065 0.00002 0.00000 -0.00905 -0.00817 2.03248 A16 2.06732 0.00011 0.00000 0.00220 0.00142 2.06873 A17 2.09231 -0.00020 0.00000 -0.00663 -0.00627 2.08604 A18 2.09702 0.00009 0.00000 0.00152 0.00185 2.09887 A19 1.56221 -0.00007 0.00000 0.00811 0.00889 1.57111 A20 1.87097 -0.00005 0.00000 0.00382 0.00214 1.87311 A21 1.72835 0.00022 0.00000 -0.02585 -0.02517 1.70318 A22 2.20938 0.00012 0.00000 -0.00154 -0.00195 2.20743 A23 2.08876 0.00025 0.00000 0.01389 0.01393 2.10269 A24 1.87627 -0.00038 0.00000 -0.00618 -0.00580 1.87047 A25 1.86750 0.00001 0.00000 0.00244 0.00068 1.86818 A26 1.56943 0.00000 0.00000 -0.00481 -0.00412 1.56531 A27 1.68563 0.00005 0.00000 0.03676 0.03770 1.72333 A28 2.21268 0.00002 0.00000 -0.00215 -0.00253 2.21015 A29 1.87806 -0.00001 0.00000 0.00027 0.00035 1.87841 A30 2.10048 -0.00003 0.00000 -0.01259 -0.01276 2.08773 A31 1.93314 0.00002 0.00000 -0.00733 -0.00626 1.92687 A32 1.86268 -0.00006 0.00000 0.00774 0.00854 1.87122 A33 1.96779 0.00007 0.00000 0.00339 0.00038 1.96817 A34 1.84667 -0.00002 0.00000 -0.00476 -0.00521 1.84147 A35 1.94075 0.00000 0.00000 0.00049 0.00125 1.94201 A36 1.90693 -0.00002 0.00000 0.00037 0.00134 1.90827 A37 1.96699 -0.00003 0.00000 0.00516 0.00196 1.96896 A38 1.92515 0.00001 0.00000 0.00586 0.00683 1.93198 A39 1.87345 0.00001 0.00000 -0.01126 -0.01027 1.86318 A40 1.94005 0.00007 0.00000 0.00125 0.00217 1.94222 A41 1.90882 -0.00001 0.00000 -0.00246 -0.00155 1.90727 A42 1.84398 -0.00006 0.00000 0.00056 0.00009 1.84407 A43 1.87436 0.00031 0.00000 0.00464 0.00422 1.87858 A44 2.28047 -0.00005 0.00000 0.00396 0.00416 2.28464 A45 2.12832 -0.00026 0.00000 -0.00865 -0.00845 2.11987 A46 1.87298 0.00036 0.00000 0.00490 0.00465 1.87763 A47 2.28569 -0.00012 0.00000 -0.00618 -0.00606 2.27964 A48 2.12450 -0.00024 0.00000 0.00129 0.00141 2.12591 A49 1.90853 -0.00028 0.00000 -0.00517 -0.00504 1.90350 D1 -1.13124 0.00000 0.00000 -0.00205 -0.00134 -1.13258 D2 -2.96863 -0.00001 0.00000 -0.00648 -0.00639 -2.97501 D3 0.61759 -0.00007 0.00000 0.00569 0.00525 0.62284 D4 1.75043 0.00002 0.00000 -0.00039 0.00022 1.75064 D5 -0.08696 0.00001 0.00000 -0.00482 -0.00483 -0.09179 D6 -2.78394 -0.00005 0.00000 0.00735 0.00681 -2.77713 D7 -0.02739 0.00004 0.00000 0.04222 0.04221 0.01481 D8 2.86915 0.00006 0.00000 0.02930 0.02928 2.89843 D9 -2.90988 0.00006 0.00000 0.04142 0.04149 -2.86840 D10 -0.01333 0.00008 0.00000 0.02849 0.02856 0.01522 D11 -3.01022 -0.00015 0.00000 -0.07598 -0.07602 -3.08625 D12 1.03173 -0.00023 0.00000 -0.07837 -0.07794 0.95379 D13 -0.91586 0.00011 0.00000 -0.06254 -0.06245 -0.97831 D14 -0.89477 -0.00009 0.00000 -0.07176 -0.07167 -0.96645 D15 -3.13600 -0.00017 0.00000 -0.07415 -0.07359 3.07359 D16 1.19959 0.00017 0.00000 -0.05832 -0.05810 1.14149 D17 1.15597 0.00004 0.00000 -0.06185 -0.06096 1.09501 D18 -1.08526 -0.00005 0.00000 -0.06424 -0.06288 -1.14814 D19 -3.03285 0.00030 0.00000 -0.04841 -0.04739 -3.08024 D20 -0.52807 0.00004 0.00000 -0.10310 -0.10296 -0.63103 D21 -2.70769 -0.00004 0.00000 -0.11308 -0.11261 -2.82030 D22 1.57467 0.00001 0.00000 -0.11056 -0.11053 1.46414 D23 1.26911 -0.00007 0.00000 -0.10042 -0.10079 1.16832 D24 -0.91052 -0.00015 0.00000 -0.11041 -0.11044 -1.02096 D25 -2.91134 -0.00010 0.00000 -0.10788 -0.10836 -3.01970 D26 3.04771 -0.00001 0.00000 -0.09046 -0.09059 2.95712 D27 0.86809 -0.00010 0.00000 -0.10045 -0.10024 0.76785 D28 -1.13273 -0.00004 0.00000 -0.09792 -0.09816 -1.23089 D29 1.13141 0.00000 0.00000 -0.00321 -0.00378 1.12764 D30 -1.76445 0.00003 0.00000 0.01093 0.01042 -1.75403 D31 2.96259 0.00004 0.00000 0.00811 0.00817 2.97076 D32 0.06672 0.00006 0.00000 0.02225 0.02237 0.08909 D33 -0.61748 0.00002 0.00000 0.00274 0.00319 -0.61429 D34 2.76984 0.00004 0.00000 0.01688 0.01739 2.78723 D35 -0.93547 -0.00010 0.00000 -0.07616 -0.07647 -1.01194 D36 3.10096 -0.00012 0.00000 -0.07256 -0.07231 3.02865 D37 0.99678 -0.00009 0.00000 -0.06166 -0.06158 0.93519 D38 -3.05527 -0.00003 0.00000 -0.07214 -0.07269 -3.12797 D39 0.98116 -0.00006 0.00000 -0.06854 -0.06854 0.91262 D40 -1.12303 -0.00003 0.00000 -0.05764 -0.05781 -1.18083 D41 1.16717 -0.00005 0.00000 -0.06300 -0.06429 1.10288 D42 -1.07958 -0.00007 0.00000 -0.05940 -0.06014 -1.13972 D43 3.09941 -0.00004 0.00000 -0.04851 -0.04940 3.05001 D44 2.82887 -0.00001 0.00000 -0.10335 -0.10368 2.72518 D45 -1.45221 -0.00005 0.00000 -0.10838 -0.10830 -1.56050 D46 0.64152 -0.00007 0.00000 -0.10085 -0.10075 0.54077 D47 1.03507 -0.00006 0.00000 -0.10151 -0.10143 0.93364 D48 3.03718 -0.00010 0.00000 -0.10654 -0.10604 2.93114 D49 -1.15228 -0.00013 0.00000 -0.09901 -0.09849 -1.25077 D50 -0.74156 -0.00005 0.00000 -0.10822 -0.10837 -0.84993 D51 1.26055 -0.00009 0.00000 -0.11325 -0.11298 1.14757 D52 -2.92890 -0.00012 0.00000 -0.10572 -0.10544 -3.03434 D53 -0.05349 0.00004 0.00000 0.08489 0.08510 0.03161 D54 1.74604 0.00006 0.00000 0.07943 0.07892 1.82496 D55 -1.84889 -0.00002 0.00000 0.04272 0.04241 -1.80647 D56 -1.84465 0.00012 0.00000 0.07163 0.07238 -1.77227 D57 -0.04512 0.00014 0.00000 0.06618 0.06620 0.02108 D58 2.64314 0.00007 0.00000 0.02946 0.02970 2.67283 D59 1.79052 0.00010 0.00000 0.05483 0.05536 1.84588 D60 -2.69314 0.00012 0.00000 0.04938 0.04918 -2.64395 D61 -0.00488 0.00005 0.00000 0.01266 0.01268 0.00780 D62 1.85126 -0.00013 0.00000 -0.02366 -0.02460 1.82666 D63 -1.28225 -0.00003 0.00000 -0.01670 -0.01749 -1.29974 D64 -2.78051 -0.00004 0.00000 -0.02644 -0.02642 -2.80693 D65 0.36917 0.00006 0.00000 -0.01948 -0.01931 0.34986 D66 -0.09212 -0.00005 0.00000 -0.01565 -0.01548 -0.10760 D67 3.05756 0.00005 0.00000 -0.00868 -0.00837 3.04919 D68 -1.82356 -0.00004 0.00000 -0.02138 -0.02046 -1.84402 D69 1.31154 -0.00002 0.00000 -0.01983 -0.01904 1.29250 D70 0.09987 -0.00001 0.00000 -0.00469 -0.00493 0.09494 D71 -3.04821 0.00001 0.00000 -0.00315 -0.00351 -3.05172 D72 2.82284 -0.00006 0.00000 -0.03566 -0.03557 2.78727 D73 -0.32524 -0.00005 0.00000 -0.03412 -0.03415 -0.35939 D74 -0.07865 0.00014 0.00000 0.14062 0.14070 0.06206 D75 2.09282 0.00019 0.00000 0.15324 0.15296 2.24578 D76 -2.16097 0.00016 0.00000 0.15316 0.15340 -2.00757 D77 -2.26185 0.00006 0.00000 0.14737 0.14775 -2.11410 D78 -0.09038 0.00011 0.00000 0.15999 0.16001 0.06962 D79 1.93901 0.00008 0.00000 0.15991 0.16044 2.09946 D80 1.98939 0.00010 0.00000 0.15268 0.15256 2.14195 D81 -2.12233 0.00014 0.00000 0.16529 0.16482 -1.95751 D82 -0.09293 0.00011 0.00000 0.16521 0.16526 0.07232 D83 0.15723 0.00003 0.00000 0.01264 0.01235 0.16958 D84 -2.99159 -0.00006 0.00000 0.00648 0.00611 -2.98548 D85 -0.16019 0.00001 0.00000 -0.00469 -0.00435 -0.16454 D86 2.98716 -0.00001 0.00000 -0.00602 -0.00558 2.98158 Item Value Threshold Converged? Maximum Force 0.001668 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.294889 0.001800 NO RMS Displacement 0.068590 0.001200 NO Predicted change in Energy=-3.519362D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.549167 -0.197736 0.025278 2 6 0 6.899848 -0.435369 0.267323 3 6 0 5.993372 2.142527 0.340419 4 6 0 5.083002 1.128716 0.072470 5 1 0 4.934507 -0.972695 -0.424175 6 1 0 4.102059 1.366045 -0.329775 7 6 0 7.778906 0.642670 -1.523501 8 1 0 8.769516 0.323859 -1.229586 9 6 0 7.288230 1.948120 -1.504316 10 1 0 7.829876 2.836766 -1.210498 11 1 0 5.676463 3.175967 0.220100 12 1 0 7.301799 -1.428296 0.080864 13 6 0 7.140853 1.895627 1.298667 14 1 0 7.966831 2.584123 1.090683 15 1 0 6.786414 2.157611 2.304445 16 6 0 7.624367 0.414185 1.291587 17 1 0 8.708447 0.350575 1.150009 18 1 0 7.426804 -0.036259 2.273032 19 6 0 7.036032 -0.088155 -2.575593 20 6 0 6.229219 2.043910 -2.533489 21 8 0 6.028846 0.762613 -3.053358 22 8 0 7.172742 -1.205802 -3.006947 23 8 0 5.596332 2.990387 -2.919415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392621 0.000000 3 C 2.402803 2.733604 0.000000 4 C 1.406773 2.405256 1.388662 0.000000 5 H 1.086451 2.151616 3.377929 2.164401 0.000000 6 H 2.159999 3.380716 2.151546 1.086451 2.484267 7 C 2.841961 2.267590 2.985281 3.170373 3.450874 8 H 3.495339 2.512533 3.671436 3.991682 4.127594 9 C 3.157325 2.995090 2.262189 2.832085 3.903572 10 H 3.992115 3.708878 2.502011 3.479764 4.849067 11 H 3.381720 3.813220 1.087615 2.136639 4.263447 12 H 2.142216 1.087306 3.811840 3.385474 2.463069 13 C 2.921840 2.560331 1.515226 2.515245 4.007919 14 H 3.836525 3.306616 2.156952 3.386951 4.913322 15 H 3.503290 3.299436 2.118146 2.990310 4.546839 16 C 2.506878 1.515185 2.559694 2.907806 3.478882 17 H 3.398046 2.160526 3.352337 3.861404 4.297874 18 H 2.933256 2.111833 3.246048 3.419510 3.789905 19 C 2.997884 2.867276 3.816570 3.508181 3.134871 20 C 3.469112 3.800147 2.885256 2.990387 3.901973 21 O 3.260424 3.636032 3.663761 3.286252 3.334888 22 O 3.584213 3.374742 4.879250 4.393153 3.425602 23 O 4.340227 4.856980 3.391611 3.560997 4.729720 6 7 8 9 10 6 H 0.000000 7 C 3.932870 0.000000 8 H 4.866309 1.081357 0.000000 9 C 3.445293 1.394751 2.215380 0.000000 10 H 4.103086 2.216895 2.682906 1.081388 0.000000 11 H 2.461082 3.725320 4.450066 2.660641 2.607462 12 H 4.267939 2.662803 2.634676 3.730036 4.487453 13 C 3.488058 3.153038 3.393385 2.807345 2.767021 14 H 4.293935 3.261674 3.337176 2.756632 2.319056 15 H 3.843366 4.234768 4.448001 3.847385 3.728927 16 C 3.992682 2.828571 2.770530 3.206715 3.488777 17 H 4.943658 2.845527 2.380528 3.408021 3.539071 18 H 4.449156 3.872801 3.768407 4.269112 4.533400 19 C 3.970717 1.480832 2.233037 2.314661 3.323978 20 C 3.136984 2.320577 3.333443 1.479823 2.222842 21 O 3.390361 2.327565 3.321132 2.321854 3.307862 22 O 4.817753 2.446405 2.836999 3.495492 4.472293 23 O 3.402584 3.496281 4.476046 2.439538 2.816507 11 12 13 14 15 11 H 0.000000 12 H 4.884704 0.000000 13 C 2.224188 3.543644 0.000000 14 H 2.520711 4.190645 1.095228 0.000000 15 H 2.571680 4.250724 1.098113 1.746000 0.000000 16 C 3.545399 2.228146 1.558367 2.205964 2.183479 17 H 4.247411 2.507211 2.206046 2.354199 2.879637 18 H 4.194832 2.599806 2.182508 2.925060 2.285640 19 C 4.507640 2.987202 4.353879 4.631310 5.377783 20 C 3.028093 4.476772 3.941888 4.055336 4.871243 21 O 4.082154 4.030365 4.632537 4.924100 5.588022 22 O 5.643809 3.098506 5.306429 5.637790 6.298625 23 O 3.146016 5.606697 4.623446 4.676024 5.422041 16 17 18 19 20 16 C 0.000000 17 H 1.095135 0.000000 18 H 1.097800 1.747406 0.000000 19 C 3.943800 4.107257 4.864623 0.000000 20 C 4.385618 4.752064 5.372519 2.280004 0.000000 21 O 4.641728 5.001833 5.564433 1.402316 1.397188 22 O 4.615812 4.696912 5.413922 1.205774 3.416873 23 O 5.336879 5.763166 6.282732 3.415899 1.202208 21 22 23 21 O 0.000000 22 O 2.277128 0.000000 23 O 2.273320 4.483384 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 -0.928159 0.673049 1.472350 2 6 0 -1.302418 1.361882 0.321335 3 6 0 -1.322309 -1.371218 0.272732 4 6 0 -0.947950 -0.733375 1.448060 5 1 0 -0.406904 1.194171 2.270535 6 1 0 -0.451864 -1.289484 2.238640 7 6 0 0.373325 0.696771 -1.053975 8 1 0 -0.014745 1.334900 -1.835976 9 6 0 0.384200 -0.697934 -1.050905 10 1 0 0.023441 -1.347734 -1.836407 11 1 0 -1.186169 -2.447469 0.194919 12 1 0 -1.142648 2.436386 0.274967 13 6 0 -2.388220 -0.759863 -0.613828 14 1 0 -2.275647 -1.112237 -1.644693 15 1 0 -3.356692 -1.150415 -0.274146 16 6 0 -2.407734 0.796972 -0.547537 17 1 0 -2.375980 1.237895 -1.549484 18 1 0 -3.357092 1.129149 -0.107603 19 6 0 1.506380 1.144633 -0.212267 20 6 0 1.513980 -1.135331 -0.201106 21 8 0 2.070924 0.006248 0.380910 22 8 0 1.938572 2.248638 0.007443 23 8 0 1.947720 -2.234721 0.019158 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2246815 0.8460715 0.6456430 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 813.0359389230 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= 8.31D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 -0.013033 -0.000029 -0.001690 Ang= -1.51 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. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.683239526 A.U. after 12 cycles NFock= 12 Conv=0.99D-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 0.000889532 0.002133851 -0.000228938 2 6 -0.001978308 0.001066708 0.000426934 3 6 0.001275018 0.001746856 0.000409570 4 6 -0.000479941 -0.005450111 -0.000786110 5 1 -0.000597244 0.000131780 0.000285203 6 1 -0.000097301 0.000383287 0.000067877 7 6 -0.001738806 0.000553566 -0.001475470 8 1 0.000133349 -0.000468850 -0.000463457 9 6 0.000211762 0.000494159 -0.000043401 10 1 0.000136515 0.000091844 0.000478338 11 1 0.000331791 0.000105083 -0.000283796 12 1 0.000224215 0.000075874 -0.000254118 13 6 0.000161935 -0.000178618 0.000496202 14 1 0.000038035 -0.000060701 0.000056806 15 1 -0.000130261 -0.000233928 -0.000088992 16 6 0.000292002 0.000009552 -0.000120002 17 1 0.000012110 0.000279731 -0.000309553 18 1 0.000037811 -0.000033183 0.000225734 19 6 -0.000277876 -0.007272466 -0.002063285 20 6 -0.000216381 0.001445594 -0.000289869 21 8 0.001895847 -0.001098811 0.000867064 22 8 -0.000170003 0.006513376 0.002726993 23 8 0.000046200 -0.000234594 0.000366269 ------------------------------------------------------------------- Cartesian Forces: Max 0.007272466 RMS 0.001566267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007033869 RMS 0.000706750 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 18 25 27 28 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 --- -0.04970 0.00057 0.00156 0.00652 0.00889 Eigenvalues --- 0.01195 0.01327 0.01432 0.01614 0.01899 Eigenvalues --- 0.01945 0.02421 0.02481 0.02538 0.02726 Eigenvalues --- 0.03120 0.03490 0.04029 0.04117 0.04206 Eigenvalues --- 0.04266 0.04522 0.04570 0.05212 0.06529 Eigenvalues --- 0.06947 0.07062 0.07739 0.08040 0.08056 Eigenvalues --- 0.08904 0.09117 0.09993 0.10247 0.11277 Eigenvalues --- 0.11423 0.14191 0.16698 0.18002 0.20705 Eigenvalues --- 0.22853 0.23311 0.27040 0.27861 0.28085 Eigenvalues --- 0.28792 0.28855 0.28996 0.29211 0.29246 Eigenvalues --- 0.29490 0.29570 0.29676 0.29906 0.30405 Eigenvalues --- 0.30759 0.32585 0.34353 0.34885 0.40000 Eigenvalues --- 0.63254 0.66037 0.77785 Eigenvectors required to have negative eigenvalues: R4 R8 D3 D60 D33 1 0.56253 0.54920 -0.14451 -0.14414 0.13619 D20 D46 D58 D34 D6 1 0.13351 -0.13093 0.12969 0.11877 -0.11822 RFO step: Lambda0=1.357036689D-05 Lambda=-3.21444374D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02024774 RMS(Int)= 0.00018304 Iteration 2 RMS(Cart)= 0.00024938 RMS(Int)= 0.00005478 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63167 -0.00083 0.00000 -0.00365 -0.00366 2.62802 R2 2.65842 -0.00282 0.00000 -0.00731 -0.00734 2.65107 R3 2.05310 0.00013 0.00000 0.00051 0.00051 2.05360 R4 4.28512 0.00001 0.00000 -0.02004 -0.02004 4.26508 R5 2.05471 0.00006 0.00000 0.00054 0.00054 2.05525 R6 2.86329 0.00008 0.00000 0.00041 0.00042 2.86370 R7 2.62419 0.00246 0.00000 0.00502 0.00500 2.62919 R8 4.27492 -0.00023 0.00000 0.03709 0.03708 4.31200 R9 2.05529 0.00003 0.00000 -0.00018 -0.00018 2.05512 R10 2.86336 -0.00006 0.00000 -0.00063 -0.00058 2.86278 R11 2.05310 0.00015 0.00000 0.00063 0.00063 2.05372 R12 2.04347 0.00014 0.00000 0.00131 0.00131 2.04477 R13 2.63570 0.00005 0.00000 -0.00148 -0.00152 2.63418 R14 2.79837 -0.00116 0.00000 -0.00166 -0.00168 2.79669 R15 2.04353 0.00028 0.00000 0.00030 0.00030 2.04383 R16 2.79646 -0.00037 0.00000 -0.00305 -0.00304 2.79342 R17 2.06968 -0.00003 0.00000 -0.00014 -0.00014 2.06954 R18 2.07513 -0.00009 0.00000 -0.00011 -0.00011 2.07503 R19 2.94489 -0.00071 0.00000 -0.00098 -0.00091 2.94397 R20 2.06950 0.00003 0.00000 0.00004 0.00004 2.06955 R21 2.07454 0.00021 0.00000 0.00051 0.00051 2.07505 R22 2.64999 -0.00123 0.00000 -0.00729 -0.00729 2.64270 R23 2.27858 -0.00703 0.00000 -0.01072 -0.01072 2.26787 R24 2.64030 0.00095 0.00000 0.00839 0.00840 2.64871 R25 2.27184 -0.00033 0.00000 -0.00120 -0.00120 2.27064 A1 2.06742 0.00022 0.00000 -0.00041 -0.00043 2.06698 A2 2.09312 0.00043 0.00000 0.00532 0.00533 2.09846 A3 2.09321 -0.00060 0.00000 -0.00435 -0.00436 2.08885 A4 1.72906 0.00015 0.00000 0.00152 0.00151 1.73057 A5 2.07666 -0.00009 0.00000 -0.00086 -0.00089 2.07577 A6 2.07783 0.00038 0.00000 0.00573 0.00570 2.08353 A7 1.72683 -0.00028 0.00000 -0.00577 -0.00571 1.72112 A8 1.65283 0.00008 0.00000 0.00335 0.00324 1.65607 A9 2.03888 -0.00028 0.00000 -0.00446 -0.00439 2.03450 A10 1.72658 -0.00023 0.00000 -0.00211 -0.00211 1.72447 A11 2.07297 0.00036 0.00000 0.00343 0.00339 2.07636 A12 2.09385 -0.00027 0.00000 -0.00180 -0.00184 2.09202 A13 1.72969 -0.00023 0.00000 -0.00492 -0.00485 1.72484 A14 1.63908 0.00038 0.00000 -0.00352 -0.00361 1.63548 A15 2.03248 -0.00006 0.00000 0.00286 0.00289 2.03536 A16 2.06873 -0.00001 0.00000 0.00101 0.00098 2.06971 A17 2.08604 0.00035 0.00000 0.00524 0.00525 2.09129 A18 2.09887 -0.00032 0.00000 -0.00529 -0.00528 2.09359 A19 1.57111 0.00023 0.00000 0.00195 0.00206 1.57317 A20 1.87311 -0.00015 0.00000 0.00349 0.00329 1.87640 A21 1.70318 -0.00052 0.00000 0.00310 0.00313 1.70631 A22 2.20743 -0.00009 0.00000 0.00155 0.00147 2.20889 A23 2.10269 -0.00072 0.00000 -0.01244 -0.01245 2.09024 A24 1.87047 0.00094 0.00000 0.00614 0.00620 1.87667 A25 1.86818 -0.00023 0.00000 -0.00489 -0.00511 1.86307 A26 1.56531 0.00002 0.00000 -0.00247 -0.00236 1.56295 A27 1.72333 0.00017 0.00000 -0.01419 -0.01407 1.70926 A28 2.21015 0.00019 0.00000 0.00242 0.00232 2.21247 A29 1.87841 -0.00035 0.00000 -0.00116 -0.00121 1.87719 A30 2.08773 0.00020 0.00000 0.00917 0.00908 2.09681 A31 1.92687 0.00004 0.00000 0.00052 0.00057 1.92744 A32 1.87122 0.00023 0.00000 -0.00097 -0.00095 1.87027 A33 1.96817 -0.00036 0.00000 -0.00043 -0.00054 1.96763 A34 1.84147 0.00001 0.00000 0.00169 0.00168 1.84314 A35 1.94201 0.00014 0.00000 -0.00076 -0.00075 1.94126 A36 1.90827 -0.00003 0.00000 0.00008 0.00013 1.90841 A37 1.96896 0.00005 0.00000 -0.00035 -0.00051 1.96845 A38 1.93198 0.00014 0.00000 -0.00121 -0.00118 1.93081 A39 1.86318 -0.00009 0.00000 0.00133 0.00139 1.86457 A40 1.94222 -0.00018 0.00000 -0.00163 -0.00158 1.94064 A41 1.90727 -0.00001 0.00000 0.00034 0.00038 1.90765 A42 1.84407 0.00010 0.00000 0.00183 0.00180 1.84588 A43 1.87858 -0.00065 0.00000 -0.00504 -0.00510 1.87348 A44 2.28464 -0.00038 0.00000 -0.00397 -0.00395 2.28069 A45 2.11987 0.00103 0.00000 0.00909 0.00911 2.12898 A46 1.87763 -0.00081 0.00000 -0.00447 -0.00446 1.87317 A47 2.27964 0.00027 0.00000 0.00502 0.00502 2.28465 A48 2.12591 0.00055 0.00000 -0.00056 -0.00057 2.12534 A49 1.90350 0.00091 0.00000 0.00616 0.00616 1.90966 D1 -1.13258 -0.00023 0.00000 -0.00508 -0.00497 -1.13755 D2 -2.97501 0.00003 0.00000 0.00110 0.00115 -2.97386 D3 0.62284 0.00005 0.00000 0.00128 0.00128 0.62412 D4 1.75064 -0.00011 0.00000 -0.00337 -0.00329 1.74735 D5 -0.09179 0.00016 0.00000 0.00282 0.00283 -0.08896 D6 -2.77713 0.00018 0.00000 0.00299 0.00296 -2.77416 D7 0.01481 0.00001 0.00000 -0.01267 -0.01267 0.00215 D8 2.89843 0.00003 0.00000 -0.00937 -0.00938 2.88905 D9 -2.86840 -0.00027 0.00000 -0.01585 -0.01581 -2.88421 D10 0.01522 -0.00025 0.00000 -0.01255 -0.01252 0.00270 D11 -3.08625 0.00034 0.00000 0.03361 0.03363 -3.05261 D12 0.95379 0.00038 0.00000 0.03030 0.03040 0.98419 D13 -0.97831 -0.00039 0.00000 0.02157 0.02161 -0.95670 D14 -0.96645 0.00021 0.00000 0.03150 0.03151 -0.93494 D15 3.07359 0.00026 0.00000 0.02819 0.02827 3.10186 D16 1.14149 -0.00052 0.00000 0.01946 0.01948 1.16098 D17 1.09501 -0.00010 0.00000 0.02664 0.02670 1.12171 D18 -1.14814 -0.00006 0.00000 0.02333 0.02346 -1.12468 D19 -3.08024 -0.00083 0.00000 0.01460 0.01468 -3.06556 D20 -0.63103 -0.00007 0.00000 0.02002 0.02003 -0.61100 D21 -2.82030 0.00002 0.00000 0.02339 0.02342 -2.79688 D22 1.46414 -0.00011 0.00000 0.02111 0.02112 1.48526 D23 1.16832 0.00023 0.00000 0.02498 0.02495 1.19327 D24 -1.02096 0.00032 0.00000 0.02835 0.02835 -0.99261 D25 -3.01970 0.00019 0.00000 0.02607 0.02605 -2.99365 D26 2.95712 -0.00010 0.00000 0.01934 0.01934 2.97646 D27 0.76785 -0.00001 0.00000 0.02271 0.02273 0.79058 D28 -1.23089 -0.00014 0.00000 0.02043 0.02043 -1.21046 D29 1.12764 0.00020 0.00000 -0.00170 -0.00179 1.12584 D30 -1.75403 0.00007 0.00000 -0.00664 -0.00669 -1.76072 D31 2.97076 -0.00010 0.00000 -0.00774 -0.00777 2.96299 D32 0.08909 -0.00023 0.00000 -0.01268 -0.01266 0.07643 D33 -0.61429 -0.00005 0.00000 0.00422 0.00423 -0.61006 D34 2.78723 -0.00018 0.00000 -0.00072 -0.00067 2.78656 D35 -1.01194 0.00043 0.00000 0.02970 0.02962 -0.98232 D36 3.02865 0.00027 0.00000 0.02922 0.02923 3.05788 D37 0.93519 0.00006 0.00000 0.02150 0.02151 0.95670 D38 -3.12797 0.00019 0.00000 0.02807 0.02800 -3.09997 D39 0.91262 0.00003 0.00000 0.02759 0.02761 0.94023 D40 -1.18083 -0.00019 0.00000 0.01988 0.01988 -1.16095 D41 1.10288 0.00020 0.00000 0.02670 0.02657 1.12945 D42 -1.13972 0.00004 0.00000 0.02621 0.02618 -1.11354 D43 3.05001 -0.00018 0.00000 0.01850 0.01846 3.06847 D44 2.72518 -0.00017 0.00000 0.01563 0.01561 2.74080 D45 -1.56050 -0.00001 0.00000 0.01736 0.01736 -1.54314 D46 0.54077 -0.00012 0.00000 0.01655 0.01656 0.55734 D47 0.93364 -0.00009 0.00000 0.02059 0.02062 0.95426 D48 2.93114 0.00007 0.00000 0.02232 0.02237 2.95351 D49 -1.25077 -0.00003 0.00000 0.02151 0.02157 -1.22920 D50 -0.84993 -0.00002 0.00000 0.02750 0.02750 -0.82243 D51 1.14757 0.00014 0.00000 0.02923 0.02924 1.17681 D52 -3.03434 0.00004 0.00000 0.02841 0.02845 -3.00590 D53 0.03161 0.00004 0.00000 -0.03081 -0.03075 0.00085 D54 1.82496 -0.00003 0.00000 -0.03701 -0.03704 1.78792 D55 -1.80647 0.00009 0.00000 -0.01237 -0.01239 -1.81887 D56 -1.77227 -0.00010 0.00000 -0.03710 -0.03701 -1.80928 D57 0.02108 -0.00017 0.00000 -0.04330 -0.04330 -0.02222 D58 2.67283 -0.00005 0.00000 -0.01866 -0.01865 2.65418 D59 1.84588 -0.00023 0.00000 -0.02352 -0.02342 1.82246 D60 -2.64395 -0.00030 0.00000 -0.02971 -0.02971 -2.67367 D61 0.00780 -0.00018 0.00000 -0.00507 -0.00506 0.00273 D62 1.82666 0.00015 0.00000 0.01569 0.01557 1.84223 D63 -1.29974 -0.00013 0.00000 0.00948 0.00940 -1.29034 D64 -2.80693 -0.00002 0.00000 0.01761 0.01758 -2.78935 D65 0.34986 -0.00030 0.00000 0.01140 0.01141 0.36127 D66 -0.10760 0.00026 0.00000 0.00915 0.00917 -0.09844 D67 3.04919 -0.00001 0.00000 0.00294 0.00300 3.05218 D68 -1.84402 0.00024 0.00000 0.01008 0.01017 -1.83385 D69 1.29250 0.00007 0.00000 0.00803 0.00810 1.30060 D70 0.09494 -0.00005 0.00000 -0.00124 -0.00127 0.09367 D71 -3.05172 -0.00021 0.00000 -0.00329 -0.00334 -3.05506 D72 2.78727 0.00008 0.00000 0.01940 0.01945 2.80672 D73 -0.35939 -0.00009 0.00000 0.01735 0.01739 -0.34200 D74 0.06206 -0.00026 0.00000 -0.02815 -0.02812 0.03394 D75 2.24578 -0.00018 0.00000 -0.03131 -0.03131 2.21447 D76 -2.00757 -0.00017 0.00000 -0.02982 -0.02980 -2.03737 D77 -2.11410 -0.00015 0.00000 -0.02791 -0.02788 -2.14198 D78 0.06962 -0.00006 0.00000 -0.03108 -0.03107 0.03855 D79 2.09946 -0.00006 0.00000 -0.02959 -0.02956 2.06989 D80 2.14195 -0.00023 0.00000 -0.02959 -0.02957 2.11238 D81 -1.95751 -0.00014 0.00000 -0.03275 -0.03277 -1.99028 D82 0.07232 -0.00013 0.00000 -0.03126 -0.03126 0.04107 D83 0.16958 -0.00023 0.00000 -0.00978 -0.00982 0.15976 D84 -2.98548 0.00000 0.00000 -0.00440 -0.00442 -2.98990 D85 -0.16454 0.00010 0.00000 0.00634 0.00640 -0.15814 D86 2.98158 0.00025 0.00000 0.00815 0.00822 2.98980 Item Value Threshold Converged? Maximum Force 0.007034 0.000450 NO RMS Force 0.000707 0.000300 NO Maximum Displacement 0.082750 0.001800 NO RMS Displacement 0.020247 0.001200 NO Predicted change in Energy=-1.608213D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.555153 -0.203164 0.026816 2 6 0 6.906181 -0.428576 0.267489 3 6 0 5.982389 2.140033 0.340715 4 6 0 5.080895 1.116550 0.065890 5 1 0 4.940424 -0.983054 -0.414591 6 1 0 4.101543 1.351227 -0.342635 7 6 0 7.772156 0.628583 -1.528752 8 1 0 8.762370 0.289721 -1.254023 9 6 0 7.308240 1.942869 -1.505877 10 1 0 7.860035 2.818773 -1.192730 11 1 0 5.664422 3.171589 0.208465 12 1 0 7.314769 -1.419964 0.085660 13 6 0 7.124151 1.900301 1.307093 14 1 0 7.940501 2.605088 1.116813 15 1 0 6.753863 2.141618 2.312270 16 6 0 7.633194 0.428105 1.284348 17 1 0 8.715310 0.385880 1.121212 18 1 0 7.461617 -0.030469 2.267217 19 6 0 7.011466 -0.094429 -2.572225 20 6 0 6.249404 2.059854 -2.530721 21 8 0 6.027596 0.777001 -3.050020 22 8 0 7.128953 -1.212333 -2.992624 23 8 0 5.628997 3.014190 -2.915567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390687 0.000000 3 C 2.402423 2.730661 0.000000 4 C 1.402888 2.399943 1.391307 0.000000 5 H 1.086719 2.153341 3.377846 2.158456 0.000000 6 H 2.160001 3.377268 2.150991 1.086782 2.481484 7 C 2.833143 2.256985 2.997108 3.166051 3.443463 8 H 3.488514 2.505273 3.700695 3.997384 4.114836 9 C 3.166689 2.988349 2.281810 2.848564 3.918990 10 H 3.991476 3.686103 2.517479 3.493609 4.856286 11 H 3.381404 3.808758 1.087520 2.141031 4.263030 12 H 2.140167 1.087592 3.809707 3.380013 2.465493 13 C 2.919834 2.559679 1.514919 2.515899 4.005820 14 H 3.842428 3.315764 2.157036 3.390800 4.921424 15 H 3.486862 3.287891 2.117122 2.982585 4.526357 16 C 2.509610 1.515405 2.558574 2.910812 3.482639 17 H 3.395772 2.159891 3.339923 3.854420 4.299120 18 H 2.946833 2.113270 3.257392 3.439379 3.802094 19 C 2.981222 2.861244 3.812747 3.486148 3.119977 20 C 3.484857 3.801792 2.884939 2.999604 3.930741 21 O 3.263564 3.637471 3.654721 3.274207 3.350407 22 O 3.551378 3.360393 4.864578 4.355771 3.389466 23 O 4.360555 4.859598 3.390047 3.576387 4.765184 6 7 8 9 10 6 H 0.000000 7 C 3.924600 0.000000 8 H 4.866285 1.082048 0.000000 9 C 3.462091 1.393947 2.216037 0.000000 10 H 4.123423 2.217558 2.685902 1.081548 0.000000 11 H 2.461710 3.731936 4.476753 2.674109 2.628411 12 H 4.264711 2.648033 2.610235 3.720441 4.460772 13 C 3.487011 3.174775 3.440500 2.819308 2.763011 14 H 4.294153 3.306649 3.414272 2.777911 2.320802 15 H 3.835106 4.252017 4.492446 3.863299 3.737269 16 C 3.996472 2.823657 2.781640 3.191467 3.450024 17 H 4.935746 2.823253 2.377647 3.362388 3.464793 18 H 4.473310 3.865251 3.767441 4.260730 4.499794 19 C 3.940640 1.479943 2.225060 2.318568 3.333140 20 C 3.146932 2.317596 3.328412 1.478217 2.227175 21 O 3.371847 2.319434 3.307875 2.320275 3.313034 22 O 4.770691 2.438361 2.819034 3.492544 4.474809 23 O 3.423236 3.493925 4.472303 2.440249 2.825578 11 12 13 14 15 11 H 0.000000 12 H 4.880685 0.000000 13 C 2.225751 3.542935 0.000000 14 H 2.515264 4.201888 1.095152 0.000000 15 H 2.583354 4.237602 1.098057 1.747006 0.000000 16 C 3.544050 2.225670 1.557884 2.204940 2.183111 17 H 4.230981 2.508975 2.204497 2.350582 2.889378 18 H 4.209696 2.590647 2.182565 2.915290 2.284930 19 C 4.495958 2.985530 4.363571 4.664708 5.378156 20 C 3.013520 4.482141 3.939474 4.057288 4.869880 21 O 4.060009 4.039303 4.631271 4.935950 5.580663 22 O 5.622330 3.090870 5.308115 5.667344 6.287415 23 O 3.128196 5.613459 4.615961 4.665887 5.418210 16 17 18 19 20 16 C 0.000000 17 H 1.095158 0.000000 18 H 1.098071 1.748834 0.000000 19 C 3.941160 4.095761 4.860753 0.000000 20 C 4.374041 4.713756 5.372068 2.285475 0.000000 21 O 4.635345 4.977546 5.566097 1.398456 1.401635 22 O 4.608448 4.689826 5.401240 1.200103 3.419673 23 O 5.323903 5.720921 6.284083 3.419448 1.201570 21 22 23 21 O 0.000000 22 O 2.274584 0.000000 23 O 2.276395 4.485455 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 -0.930336 0.704929 1.457041 2 6 0 -1.304613 1.362576 0.290239 3 6 0 -1.317568 -1.368007 0.306119 4 6 0 -0.938474 -0.697912 1.464996 5 1 0 -0.418080 1.244599 2.249070 6 1 0 -0.435299 -1.236784 2.263450 7 6 0 0.379530 0.693452 -1.055093 8 1 0 0.009727 1.337024 -1.842423 9 6 0 0.386522 -0.700476 -1.056650 10 1 0 0.006981 -1.348865 -1.834652 11 1 0 -1.167385 -2.443458 0.246520 12 1 0 -1.152175 2.437131 0.219875 13 6 0 -2.392142 -0.782232 -0.586707 14 1 0 -2.295641 -1.170315 -1.606234 15 1 0 -3.357415 -1.154746 -0.218998 16 6 0 -2.401754 0.775576 -0.574727 17 1 0 -2.349373 1.179604 -1.591284 18 1 0 -3.355744 1.129470 -0.161905 19 6 0 1.504790 1.143809 -0.205857 20 6 0 1.512431 -1.141653 -0.206465 21 8 0 2.068798 0.004743 0.377327 22 8 0 1.925940 2.245706 0.014827 23 8 0 1.945774 -2.239704 0.017746 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2238122 0.8479585 0.6467963 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 813.4277014269 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.005269 0.000019 -0.000542 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. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.683359585 A.U. after 12 cycles NFock= 12 Conv=0.39D-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 -0.000735182 0.000229303 -0.000377721 2 6 0.000689310 -0.000587671 0.000426619 3 6 -0.000121712 -0.000375617 -0.000078109 4 6 0.000179768 0.000903790 -0.000005497 5 1 0.000126628 -0.000128749 0.000149399 6 1 -0.000007707 -0.000135608 0.000096342 7 6 0.000910157 0.000082382 0.000264622 8 1 -0.000158460 0.000081790 0.000408778 9 6 -0.000045342 -0.000071147 0.000169883 10 1 -0.000001139 -0.000017135 -0.000145858 11 1 0.000070434 -0.000005298 -0.000073333 12 1 0.000007930 0.000073030 -0.000101602 13 6 -0.000049691 0.000124857 0.000079516 14 1 -0.000004610 0.000004859 0.000158391 15 1 -0.000101366 -0.000089315 -0.000017767 16 6 0.000017686 -0.000026563 -0.000086250 17 1 -0.000048465 0.000022386 -0.000147886 18 1 0.000135183 0.000042061 -0.000004554 19 6 0.000029733 0.002936107 0.001143550 20 6 0.000210027 -0.000712652 0.000129065 21 8 -0.001015739 0.000179579 -0.000732529 22 8 0.000009615 -0.002537819 -0.001184149 23 8 -0.000097057 0.000007431 -0.000070908 ------------------------------------------------------------------- Cartesian Forces: Max 0.002936107 RMS 0.000590959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002779403 RMS 0.000267645 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 11 12 18 19 25 27 28 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04903 -0.00060 0.00248 0.00686 0.00902 Eigenvalues --- 0.01177 0.01321 0.01451 0.01657 0.01872 Eigenvalues --- 0.01962 0.02390 0.02488 0.02540 0.02726 Eigenvalues --- 0.03122 0.03483 0.04010 0.04107 0.04202 Eigenvalues --- 0.04259 0.04522 0.04563 0.05201 0.06533 Eigenvalues --- 0.06944 0.07060 0.07739 0.08048 0.08084 Eigenvalues --- 0.08911 0.09120 0.10008 0.10271 0.11287 Eigenvalues --- 0.11498 0.14202 0.16709 0.18009 0.20888 Eigenvalues --- 0.22854 0.23354 0.27135 0.27867 0.28115 Eigenvalues --- 0.28810 0.28880 0.29007 0.29232 0.29270 Eigenvalues --- 0.29494 0.29575 0.29678 0.29907 0.30443 Eigenvalues --- 0.30808 0.32645 0.34390 0.35103 0.40026 Eigenvalues --- 0.63286 0.66074 0.78118 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D3 D33 1 0.56057 0.55197 -0.14821 -0.14296 0.13798 D46 D20 D58 D34 D6 1 -0.13352 0.13101 0.12565 0.11769 -0.11484 RFO step: Lambda0=4.891012996D-07 Lambda=-6.48679969D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07775796 RMS(Int)= 0.00259969 Iteration 2 RMS(Cart)= 0.00368516 RMS(Int)= 0.00071186 Iteration 3 RMS(Cart)= 0.00000626 RMS(Int)= 0.00071185 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62802 0.00061 0.00000 0.01525 0.01514 2.64316 R2 2.65107 0.00021 0.00000 0.00411 0.00398 2.65505 R3 2.05360 -0.00004 0.00000 -0.00055 -0.00055 2.05305 R4 4.26508 -0.00002 0.00000 -0.09821 -0.09845 4.16663 R5 2.05525 -0.00005 0.00000 -0.00058 -0.00058 2.05467 R6 2.86370 -0.00007 0.00000 0.00251 0.00297 2.86667 R7 2.62919 -0.00044 0.00000 -0.00769 -0.00771 2.62148 R8 4.31200 0.00001 0.00000 0.07433 0.07415 4.38614 R9 2.05512 -0.00002 0.00000 -0.00067 -0.00067 2.05445 R10 2.86278 0.00009 0.00000 -0.00243 -0.00220 2.86058 R11 2.05372 -0.00005 0.00000 -0.00067 -0.00067 2.05305 R12 2.04477 -0.00006 0.00000 -0.00094 -0.00094 2.04384 R13 2.63418 -0.00020 0.00000 0.00345 0.00260 2.63678 R14 2.79669 0.00056 0.00000 0.01534 0.01530 2.81199 R15 2.04383 -0.00005 0.00000 -0.00188 -0.00188 2.04195 R16 2.79342 0.00030 0.00000 -0.00617 -0.00619 2.78724 R17 2.06954 -0.00003 0.00000 -0.00106 -0.00106 2.06848 R18 2.07503 0.00000 0.00000 0.00048 0.00048 2.07551 R19 2.94397 0.00014 0.00000 -0.00017 0.00070 2.94467 R20 2.06955 -0.00003 0.00000 0.00033 0.00033 2.06988 R21 2.07505 -0.00004 0.00000 -0.00113 -0.00113 2.07392 R22 2.64270 0.00046 0.00000 -0.00059 -0.00052 2.64218 R23 2.26787 0.00278 0.00000 0.01640 0.01640 2.28427 R24 2.64871 -0.00021 0.00000 -0.00006 0.00002 2.64872 R25 2.27064 0.00008 0.00000 0.00196 0.00196 2.27259 A1 2.06698 -0.00006 0.00000 0.00021 -0.00042 2.06657 A2 2.09846 -0.00014 0.00000 -0.00893 -0.00863 2.08983 A3 2.08885 0.00020 0.00000 0.00773 0.00798 2.09683 A4 1.73057 -0.00008 0.00000 0.00220 0.00233 1.73290 A5 2.07577 0.00006 0.00000 -0.00366 -0.00379 2.07198 A6 2.08353 -0.00010 0.00000 0.00419 0.00352 2.08705 A7 1.72112 0.00002 0.00000 0.00649 0.00717 1.72829 A8 1.65607 -0.00002 0.00000 0.00650 0.00547 1.66154 A9 2.03450 0.00008 0.00000 -0.00726 -0.00646 2.02804 A10 1.72447 0.00003 0.00000 -0.00198 -0.00175 1.72272 A11 2.07636 -0.00009 0.00000 0.00511 0.00492 2.08128 A12 2.09202 0.00008 0.00000 -0.00876 -0.00944 2.08258 A13 1.72484 0.00001 0.00000 -0.00775 -0.00714 1.71770 A14 1.63548 -0.00003 0.00000 -0.00010 -0.00124 1.63424 A15 2.03536 0.00001 0.00000 0.00771 0.00866 2.04403 A16 2.06971 0.00004 0.00000 -0.00118 -0.00174 2.06797 A17 2.09129 -0.00014 0.00000 -0.00685 -0.00676 2.08453 A18 2.09359 0.00011 0.00000 0.01277 0.01297 2.10655 A19 1.57317 -0.00014 0.00000 -0.00626 -0.00523 1.56794 A20 1.87640 0.00005 0.00000 0.01225 0.00985 1.88625 A21 1.70631 0.00016 0.00000 0.04332 0.04459 1.75089 A22 2.20889 0.00006 0.00000 -0.00338 -0.00401 2.20488 A23 2.09024 0.00028 0.00000 -0.00007 -0.00073 2.08952 A24 1.87667 -0.00034 0.00000 -0.01816 -0.01784 1.85883 A25 1.86307 0.00006 0.00000 -0.01012 -0.01246 1.85061 A26 1.56295 -0.00002 0.00000 -0.00171 -0.00050 1.56245 A27 1.70926 -0.00002 0.00000 -0.04609 -0.04503 1.66423 A28 2.21247 -0.00005 0.00000 0.00925 0.00826 2.22073 A29 1.87719 0.00002 0.00000 0.00734 0.00749 1.88468 A30 2.09681 0.00003 0.00000 0.00871 0.00794 2.10475 A31 1.92744 0.00003 0.00000 0.00574 0.00656 1.93400 A32 1.87027 -0.00003 0.00000 -0.00683 -0.00605 1.86422 A33 1.96763 0.00004 0.00000 0.00111 -0.00147 1.96616 A34 1.84314 0.00001 0.00000 0.00382 0.00344 1.84658 A35 1.94126 -0.00007 0.00000 -0.00300 -0.00225 1.93901 A36 1.90841 0.00003 0.00000 -0.00090 -0.00015 1.90826 A37 1.96845 0.00000 0.00000 0.00309 0.00082 1.96927 A38 1.93081 -0.00003 0.00000 -0.00700 -0.00621 1.92460 A39 1.86457 0.00003 0.00000 0.00718 0.00780 1.87237 A40 1.94064 0.00002 0.00000 -0.00196 -0.00145 1.93919 A41 1.90765 -0.00002 0.00000 0.00002 0.00082 1.90848 A42 1.84588 0.00001 0.00000 -0.00113 -0.00146 1.84442 A43 1.87348 0.00045 0.00000 0.01441 0.01411 1.88759 A44 2.28069 0.00015 0.00000 -0.00448 -0.00433 2.27635 A45 2.12898 -0.00061 0.00000 -0.00998 -0.00985 2.11913 A46 1.87317 0.00053 0.00000 0.00804 0.00777 1.88094 A47 2.28465 -0.00017 0.00000 -0.00070 -0.00059 2.28406 A48 2.12534 -0.00036 0.00000 -0.00728 -0.00716 2.11818 A49 1.90966 -0.00066 0.00000 -0.01447 -0.01439 1.89526 D1 -1.13755 0.00008 0.00000 -0.00207 -0.00109 -1.13864 D2 -2.97386 0.00009 0.00000 -0.00996 -0.00980 -2.98366 D3 0.62412 -0.00003 0.00000 0.00808 0.00777 0.63189 D4 1.74735 0.00011 0.00000 -0.00522 -0.00446 1.74289 D5 -0.08896 0.00012 0.00000 -0.01311 -0.01317 -0.10213 D6 -2.77416 0.00001 0.00000 0.00493 0.00440 -2.76976 D7 0.00215 -0.00002 0.00000 -0.05012 -0.05006 -0.04792 D8 2.88905 0.00003 0.00000 -0.02755 -0.02787 2.86118 D9 -2.88421 0.00000 0.00000 -0.04448 -0.04417 -2.92837 D10 0.00270 0.00005 0.00000 -0.02191 -0.02198 -0.01928 D11 -3.05261 -0.00012 0.00000 0.08763 0.08752 -2.96509 D12 0.98419 -0.00014 0.00000 0.09069 0.09149 1.07568 D13 -0.95670 0.00015 0.00000 0.09010 0.08994 -0.86676 D14 -0.93494 -0.00008 0.00000 0.08622 0.08623 -0.84871 D15 3.10186 -0.00010 0.00000 0.08928 0.09019 -3.09113 D16 1.16098 0.00020 0.00000 0.08869 0.08864 1.24962 D17 1.12171 0.00000 0.00000 0.08132 0.08210 1.20381 D18 -1.12468 -0.00002 0.00000 0.08438 0.08606 -1.03861 D19 -3.06556 0.00027 0.00000 0.08379 0.08451 -2.98105 D20 -0.61100 0.00011 0.00000 0.08491 0.08485 -0.52615 D21 -2.79688 0.00011 0.00000 0.09062 0.09097 -2.70591 D22 1.48526 0.00011 0.00000 0.09152 0.09155 1.57682 D23 1.19327 -0.00002 0.00000 0.09231 0.09167 1.28494 D24 -0.99261 -0.00002 0.00000 0.09802 0.09779 -0.89481 D25 -2.99365 -0.00003 0.00000 0.09892 0.09838 -2.89527 D26 2.97646 0.00001 0.00000 0.10170 0.10139 3.07785 D27 0.79058 0.00001 0.00000 0.10741 0.10751 0.89810 D28 -1.21046 0.00000 0.00000 0.10831 0.10810 -1.10236 D29 1.12584 -0.00002 0.00000 -0.00420 -0.00520 1.12065 D30 -1.76072 -0.00003 0.00000 -0.02386 -0.02469 -1.78541 D31 2.96299 -0.00001 0.00000 -0.01302 -0.01323 2.94976 D32 0.07643 -0.00003 0.00000 -0.03268 -0.03272 0.04371 D33 -0.61006 -0.00002 0.00000 -0.00067 -0.00034 -0.61040 D34 2.78656 -0.00003 0.00000 -0.02033 -0.01983 2.76673 D35 -0.98232 -0.00015 0.00000 0.08945 0.08842 -0.89390 D36 3.05788 -0.00009 0.00000 0.08254 0.08260 3.14048 D37 0.95670 -0.00012 0.00000 0.07734 0.07733 1.03403 D38 -3.09997 -0.00006 0.00000 0.08679 0.08570 -3.01427 D39 0.94023 -0.00001 0.00000 0.07987 0.07987 1.02010 D40 -1.16095 -0.00003 0.00000 0.07467 0.07460 -1.08635 D41 1.12945 -0.00007 0.00000 0.08012 0.07818 1.20763 D42 -1.11354 -0.00002 0.00000 0.07320 0.07236 -1.04118 D43 3.06847 -0.00004 0.00000 0.06800 0.06709 3.13555 D44 2.74080 0.00007 0.00000 0.09498 0.09455 2.83534 D45 -1.54314 0.00008 0.00000 0.09866 0.09860 -1.44454 D46 0.55734 0.00012 0.00000 0.09366 0.09354 0.65088 D47 0.95426 0.00004 0.00000 0.09904 0.09910 1.05336 D48 2.95351 0.00005 0.00000 0.10272 0.10316 3.05666 D49 -1.22920 0.00009 0.00000 0.09772 0.09810 -1.13111 D50 -0.82243 0.00004 0.00000 0.10654 0.10639 -0.71604 D51 1.17681 0.00005 0.00000 0.11023 0.11045 1.28726 D52 -3.00590 0.00009 0.00000 0.10523 0.10538 -2.90051 D53 0.00085 0.00000 0.00000 -0.10284 -0.10289 -0.10204 D54 1.78792 0.00000 0.00000 -0.10916 -0.11013 1.67779 D55 -1.81887 0.00000 0.00000 -0.05004 -0.05056 -1.86943 D56 -1.80928 0.00012 0.00000 -0.10301 -0.10207 -1.91135 D57 -0.02222 0.00012 0.00000 -0.10934 -0.10931 -0.13152 D58 2.65418 0.00011 0.00000 -0.05021 -0.04975 2.60444 D59 1.82246 0.00006 0.00000 -0.05652 -0.05611 1.76634 D60 -2.67367 0.00006 0.00000 -0.06284 -0.06335 -2.73702 D61 0.00273 0.00006 0.00000 -0.00372 -0.00379 -0.00105 D62 1.84223 -0.00005 0.00000 0.01841 0.01642 1.85865 D63 -1.29034 0.00001 0.00000 0.02501 0.02333 -1.26701 D64 -2.78935 -0.00008 0.00000 0.03642 0.03638 -2.75297 D65 0.36127 -0.00002 0.00000 0.04303 0.04328 0.40455 D66 -0.09844 -0.00008 0.00000 -0.00693 -0.00658 -0.10502 D67 3.05218 -0.00002 0.00000 -0.00033 0.00032 3.05251 D68 -1.83385 -0.00005 0.00000 0.03978 0.04145 -1.79240 D69 1.30060 -0.00003 0.00000 0.04964 0.05105 1.35166 D70 0.09367 0.00001 0.00000 0.01283 0.01262 0.10629 D71 -3.05506 0.00003 0.00000 0.02269 0.02222 -3.03284 D72 2.80672 -0.00002 0.00000 0.06749 0.06758 2.87431 D73 -0.34200 -0.00001 0.00000 0.07735 0.07718 -0.26482 D74 0.03394 -0.00004 0.00000 -0.12221 -0.12224 -0.08830 D75 2.21447 -0.00006 0.00000 -0.13068 -0.13098 2.08348 D76 -2.03737 -0.00006 0.00000 -0.13318 -0.13311 -2.17049 D77 -2.14198 -0.00005 0.00000 -0.12833 -0.12805 -2.27004 D78 0.03855 -0.00008 0.00000 -0.13679 -0.13680 -0.09825 D79 2.06989 -0.00007 0.00000 -0.13929 -0.13893 1.93097 D80 2.11238 -0.00003 0.00000 -0.13070 -0.13085 1.98153 D81 -1.99028 -0.00006 0.00000 -0.13917 -0.13959 -2.12987 D82 0.04107 -0.00005 0.00000 -0.14167 -0.14173 -0.10066 D83 0.15976 0.00003 0.00000 0.01429 0.01367 0.17343 D84 -2.98990 -0.00002 0.00000 0.00841 0.00753 -2.98237 D85 -0.15814 0.00001 0.00000 -0.01591 -0.01530 -0.17344 D86 2.98980 -0.00001 0.00000 -0.02470 -0.02383 2.96597 Item Value Threshold Converged? Maximum Force 0.002779 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.328967 0.001800 NO RMS Displacement 0.077674 0.001200 NO Predicted change in Energy=-3.262309D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.576496 -0.221303 0.044416 2 6 0 6.942292 -0.414830 0.275742 3 6 0 5.952952 2.131997 0.323423 4 6 0 5.078841 1.092595 0.040623 5 1 0 4.978479 -1.032302 -0.361764 6 1 0 4.100471 1.291709 -0.387713 7 6 0 7.750668 0.562345 -1.527915 8 1 0 8.731528 0.169149 -1.297554 9 6 0 7.370741 1.904663 -1.500160 10 1 0 7.952267 2.741532 -1.140890 11 1 0 5.633662 3.156647 0.149990 12 1 0 7.360605 -1.408289 0.133464 13 6 0 7.059856 1.915813 1.333118 14 1 0 7.835695 2.680960 1.229416 15 1 0 6.618151 2.070512 2.326724 16 6 0 7.670312 0.484128 1.257106 17 1 0 8.738095 0.522899 1.016077 18 1 0 7.606169 0.008640 2.244142 19 6 0 6.922481 -0.089746 -2.578223 20 6 0 6.320266 2.101739 -2.516585 21 8 0 5.989599 0.844013 -3.039454 22 8 0 6.954871 -1.216493 -3.014740 23 8 0 5.779134 3.103014 -2.905021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398701 0.000000 3 C 2.399498 2.732653 0.000000 4 C 1.404992 2.408331 1.387229 0.000000 5 H 1.086428 2.155052 3.381105 2.164988 0.000000 6 H 2.157450 3.380591 2.154874 1.086428 2.484472 7 C 2.795238 2.204886 3.020438 3.143268 3.404092 8 H 3.450734 2.453091 3.768398 3.998198 4.050255 9 C 3.181943 2.952531 2.321047 2.878588 3.955329 10 H 3.978396 3.604097 2.552059 3.517321 4.867471 11 H 3.380083 3.805755 1.087167 2.140116 4.270650 12 H 2.144740 1.087286 3.814603 3.386663 2.461939 13 C 2.903167 2.561984 1.513755 2.504526 3.986997 14 H 3.864109 3.360294 2.160302 3.396525 4.948117 15 H 3.397998 3.238598 2.111749 2.924390 4.420854 16 C 2.520381 1.516975 2.556670 2.926737 3.488018 17 H 3.390232 2.156928 3.290287 3.829648 4.295557 18 H 3.001873 2.120061 3.306197 3.523896 3.844355 19 C 2.950800 2.872488 3.780963 3.413984 3.095197 20 C 3.536728 3.810134 2.863823 3.016425 4.033095 21 O 3.288739 3.671897 3.601276 3.221513 3.422418 22 O 3.499822 3.386753 4.833173 4.264577 3.313356 23 O 4.448744 4.883177 3.375787 3.634420 4.920370 6 7 8 9 10 6 H 0.000000 7 C 3.893067 0.000000 8 H 4.851251 1.081552 0.000000 9 C 3.508263 1.395325 2.214678 0.000000 10 H 4.183968 2.222450 2.692386 1.080554 0.000000 11 H 2.473416 3.745328 4.540628 2.703313 2.686005 12 H 4.264984 2.606862 2.532894 3.693843 4.381216 13 C 3.479759 3.239538 3.572920 2.850304 2.756615 14 H 4.300816 3.478309 3.673865 2.875657 2.373944 15 H 3.783307 4.291317 4.606184 3.903708 3.775511 16 C 4.012653 2.787278 2.784184 3.116116 3.305414 17 H 4.906042 2.729188 2.340528 3.179682 3.192548 18 H 4.567587 3.815217 3.719651 4.203585 4.364278 19 C 3.830208 1.488040 2.231544 2.311022 3.338041 20 C 3.180524 2.322337 3.321916 1.474943 2.228295 21 O 3.286483 2.337830 3.317805 2.324211 3.325234 22 O 4.619518 2.451164 2.832886 3.494068 4.491333 23 O 3.526411 3.498338 4.461854 2.437805 2.822292 11 12 13 14 15 11 H 0.000000 12 H 4.880701 0.000000 13 C 2.230132 3.546727 0.000000 14 H 2.498078 4.260138 1.094592 0.000000 15 H 2.624325 4.178957 1.098311 1.749041 0.000000 16 C 3.537797 2.222551 1.558255 2.203223 2.183515 17 H 4.162240 2.531002 2.203908 2.348844 2.933780 18 H 4.264529 2.554007 2.183056 2.867690 2.287863 19 C 4.432072 3.046925 4.397695 4.796758 5.368224 20 C 2.948707 4.519442 3.924509 4.082223 4.852561 21 O 3.955694 4.125521 4.627482 5.000569 5.540328 22 O 5.557468 3.180030 5.359686 5.829138 6.280845 23 O 3.058942 5.664388 4.583831 4.636932 5.398255 16 17 18 19 20 16 C 0.000000 17 H 1.095335 0.000000 18 H 1.097471 1.747530 0.000000 19 C 3.949473 4.073178 4.871582 0.000000 20 C 4.322041 4.562711 5.357157 2.273558 0.000000 21 O 4.627606 4.909651 5.588160 1.398179 1.401645 22 O 4.653240 4.738445 5.438840 1.208783 3.414900 23 O 5.268626 5.548644 6.279099 3.407015 1.202605 21 22 23 21 O 0.000000 22 O 2.275531 0.000000 23 O 2.272764 4.478006 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 -0.949948 0.823055 1.399263 2 6 0 -1.321443 1.380561 0.171442 3 6 0 -1.292288 -1.340609 0.420002 4 6 0 -0.908013 -0.576749 1.512365 5 1 0 -0.474460 1.445642 2.152006 6 1 0 -0.381391 -1.029344 2.347919 7 6 0 0.376642 0.697400 -1.057916 8 1 0 0.048713 1.340932 -1.862952 9 6 0 0.374525 -0.697918 -1.061869 10 1 0 -0.052859 -1.349033 -1.810861 11 1 0 -1.097295 -2.410135 0.424723 12 1 0 -1.213233 2.453250 0.030667 13 6 0 -2.410341 -0.847098 -0.473227 14 1 0 -2.396995 -1.367159 -1.436290 15 1 0 -3.353627 -1.135893 0.009572 16 6 0 -2.383505 0.698454 -0.669966 17 1 0 -2.256467 0.959494 -1.726128 18 1 0 -3.353158 1.119417 -0.374997 19 6 0 1.515133 1.115940 -0.195984 20 6 0 1.493547 -1.157409 -0.218000 21 8 0 2.061779 -0.029678 0.390228 22 8 0 1.957930 2.216055 0.038177 23 8 0 1.925906 -2.261493 -0.017195 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2253332 0.8482442 0.6481197 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 813.5241734302 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999833 0.018194 -0.000821 0.001641 Ang= 2.10 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. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.682813818 A.U. after 13 cycles NFock= 13 Conv=0.50D-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 0.002556698 0.000766333 0.001414234 2 6 -0.003457831 0.001516419 -0.000412148 3 6 0.001410575 0.001527362 -0.000448778 4 6 -0.000532337 -0.004380942 -0.000109761 5 1 -0.000319553 0.000369063 -0.000333582 6 1 0.000027557 0.000695409 -0.000149221 7 6 -0.003055004 0.000550279 -0.003416776 8 1 0.000281671 -0.000328373 0.000142194 9 6 -0.002038373 -0.000451804 0.001688765 10 1 0.000769226 0.000396158 -0.001123044 11 1 -0.000131678 0.000130550 0.000468184 12 1 -0.000097146 -0.000247452 -0.000333746 13 6 0.000170054 -0.000746562 -0.000403586 14 1 0.000043874 0.000156130 -0.000150735 15 1 0.000106773 0.000057319 0.000045228 16 6 0.000008074 0.000178614 0.000118352 17 1 0.000228809 -0.000105941 0.000166353 18 1 -0.000126981 -0.000018146 0.000050260 19 6 -0.000433064 -0.012723041 -0.005205360 20 6 -0.000963217 0.003601668 -0.000810572 21 8 0.004920766 -0.001575890 0.002957040 22 8 0.000605330 0.010658509 0.004989001 23 8 0.000025776 -0.000025663 0.000857699 ------------------------------------------------------------------- Cartesian Forces: Max 0.012723041 RMS 0.002580075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011720421 RMS 0.001151221 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 10 19 24 29 30 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05028 0.00051 0.00122 0.00584 0.00947 Eigenvalues --- 0.01125 0.01308 0.01447 0.01658 0.01866 Eigenvalues --- 0.01989 0.02381 0.02489 0.02536 0.02726 Eigenvalues --- 0.03115 0.03475 0.04007 0.04101 0.04202 Eigenvalues --- 0.04257 0.04519 0.04560 0.05196 0.06525 Eigenvalues --- 0.06944 0.07044 0.07724 0.08047 0.08137 Eigenvalues --- 0.08927 0.09126 0.10065 0.10260 0.11286 Eigenvalues --- 0.11642 0.14198 0.16659 0.17999 0.21125 Eigenvalues --- 0.22925 0.23499 0.27178 0.27872 0.28151 Eigenvalues --- 0.28816 0.28895 0.29013 0.29253 0.29289 Eigenvalues --- 0.29496 0.29575 0.29677 0.29907 0.30498 Eigenvalues --- 0.30895 0.32763 0.34398 0.35188 0.40041 Eigenvalues --- 0.63301 0.66150 0.79556 Eigenvectors required to have negative eigenvalues: R4 R8 D3 D33 D58 1 0.55619 0.55301 -0.14352 0.13725 0.13679 D60 D20 D46 D55 D6 1 -0.13461 0.13263 -0.13106 0.12255 -0.12237 RFO step: Lambda0=2.668987486D-05 Lambda=-9.37250413D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04801716 RMS(Int)= 0.00093457 Iteration 2 RMS(Cart)= 0.00138601 RMS(Int)= 0.00031964 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00031964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64316 -0.00236 0.00000 -0.01154 -0.01164 2.63152 R2 2.65505 -0.00163 0.00000 -0.00395 -0.00412 2.65093 R3 2.05305 0.00003 0.00000 0.00052 0.00052 2.05357 R4 4.16663 0.00029 0.00000 0.09887 0.09870 4.26533 R5 2.05467 0.00023 0.00000 0.00043 0.00043 2.05510 R6 2.86667 0.00009 0.00000 -0.00290 -0.00269 2.86398 R7 2.62148 0.00173 0.00000 0.00808 0.00802 2.62950 R8 4.38614 -0.00044 0.00000 -0.08352 -0.08355 4.30259 R9 2.05445 0.00009 0.00000 0.00038 0.00038 2.05483 R10 2.86058 -0.00047 0.00000 0.00184 0.00202 2.86260 R11 2.05305 0.00016 0.00000 0.00047 0.00047 2.05352 R12 2.04384 0.00041 0.00000 0.00021 0.00021 2.04405 R13 2.63678 0.00098 0.00000 -0.00270 -0.00290 2.63388 R14 2.81199 -0.00245 0.00000 -0.01378 -0.01376 2.79823 R15 2.04195 0.00035 0.00000 0.00196 0.00196 2.04391 R16 2.78724 -0.00124 0.00000 0.00735 0.00742 2.79466 R17 2.06848 0.00015 0.00000 0.00081 0.00081 2.06928 R18 2.07551 0.00001 0.00000 -0.00039 -0.00039 2.07512 R19 2.94467 -0.00089 0.00000 -0.00174 -0.00123 2.94344 R20 2.06988 0.00018 0.00000 -0.00023 -0.00023 2.06965 R21 2.07392 0.00006 0.00000 0.00093 0.00093 2.07485 R22 2.64218 -0.00213 0.00000 0.00330 0.00317 2.64535 R23 2.28427 -0.01172 0.00000 -0.01240 -0.01240 2.27187 R24 2.64872 0.00125 0.00000 -0.00173 -0.00184 2.64689 R25 2.27259 -0.00031 0.00000 -0.00141 -0.00141 2.27118 A1 2.06657 0.00033 0.00000 0.00215 0.00211 2.06868 A2 2.08983 0.00031 0.00000 0.00509 0.00511 2.09494 A3 2.09683 -0.00065 0.00000 -0.00645 -0.00649 2.09033 A4 1.73290 0.00034 0.00000 -0.00509 -0.00509 1.72781 A5 2.07198 -0.00012 0.00000 0.00294 0.00269 2.07467 A6 2.08705 0.00036 0.00000 0.00412 0.00392 2.09097 A7 1.72829 -0.00028 0.00000 -0.00393 -0.00354 1.72475 A8 1.66154 0.00002 0.00000 -0.01665 -0.01709 1.64445 A9 2.02804 -0.00028 0.00000 0.00474 0.00485 2.03289 A10 1.72272 -0.00009 0.00000 0.00401 0.00408 1.72680 A11 2.08128 0.00039 0.00000 -0.00252 -0.00273 2.07855 A12 2.08258 -0.00036 0.00000 -0.00027 -0.00048 2.08209 A13 1.71770 -0.00005 0.00000 0.00127 0.00160 1.71930 A14 1.63424 0.00026 0.00000 0.01604 0.01557 1.64981 A15 2.04403 -0.00008 0.00000 -0.00590 -0.00569 2.03833 A16 2.06797 -0.00014 0.00000 -0.00034 -0.00036 2.06762 A17 2.08453 0.00076 0.00000 0.00568 0.00558 2.09011 A18 2.10655 -0.00063 0.00000 -0.00830 -0.00832 2.09824 A19 1.56794 0.00036 0.00000 -0.00407 -0.00347 1.56447 A20 1.88625 -0.00040 0.00000 -0.01463 -0.01573 1.87052 A21 1.75089 -0.00060 0.00000 -0.03111 -0.03054 1.72035 A22 2.20488 -0.00027 0.00000 0.00575 0.00512 2.20999 A23 2.08952 -0.00111 0.00000 0.00394 0.00327 2.09279 A24 1.85883 0.00158 0.00000 0.01549 0.01560 1.87443 A25 1.85061 -0.00019 0.00000 0.01997 0.01889 1.86950 A26 1.56245 0.00024 0.00000 0.00530 0.00597 1.56843 A27 1.66423 0.00018 0.00000 0.03025 0.03073 1.69495 A28 2.22073 0.00015 0.00000 -0.00776 -0.00855 2.21219 A29 1.88468 0.00001 0.00000 -0.00753 -0.00761 1.87707 A30 2.10475 -0.00028 0.00000 -0.00647 -0.00721 2.09754 A31 1.93400 -0.00009 0.00000 -0.00244 -0.00235 1.93164 A32 1.86422 0.00015 0.00000 -0.00001 0.00010 1.86432 A33 1.96616 -0.00017 0.00000 0.00239 0.00208 1.96823 A34 1.84658 -0.00003 0.00000 -0.00036 -0.00041 1.84617 A35 1.93901 0.00033 0.00000 0.00132 0.00138 1.94039 A36 1.90826 -0.00019 0.00000 -0.00113 -0.00100 1.90725 A37 1.96927 -0.00001 0.00000 -0.00099 -0.00124 1.96803 A38 1.92460 0.00007 0.00000 0.00200 0.00211 1.92670 A39 1.87237 -0.00007 0.00000 -0.00120 -0.00115 1.87122 A40 1.93919 0.00002 0.00000 0.00077 0.00076 1.93995 A41 1.90848 0.00000 0.00000 -0.00029 -0.00013 1.90835 A42 1.84442 -0.00003 0.00000 -0.00035 -0.00039 1.84403 A43 1.88759 -0.00212 0.00000 -0.01091 -0.01095 1.87664 A44 2.27635 -0.00033 0.00000 0.00461 0.00462 2.28098 A45 2.11913 0.00245 0.00000 0.00640 0.00640 2.12553 A46 1.88094 -0.00260 0.00000 -0.00495 -0.00492 1.87602 A47 2.28406 0.00068 0.00000 -0.00095 -0.00098 2.28308 A48 2.11818 0.00192 0.00000 0.00592 0.00589 2.12407 A49 1.89526 0.00317 0.00000 0.01022 0.01018 1.90545 D1 -1.13864 -0.00026 0.00000 0.00781 0.00839 -1.13025 D2 -2.98366 -0.00010 0.00000 0.01465 0.01485 -2.96881 D3 0.63189 0.00007 0.00000 -0.01385 -0.01386 0.61803 D4 1.74289 -0.00036 0.00000 0.01016 0.01055 1.75344 D5 -0.10213 -0.00020 0.00000 0.01700 0.01701 -0.08512 D6 -2.76976 -0.00003 0.00000 -0.01150 -0.01171 -2.78147 D7 -0.04792 0.00007 0.00000 0.03136 0.03136 -0.01655 D8 2.86118 -0.00006 0.00000 0.01618 0.01593 2.87711 D9 -2.92837 0.00002 0.00000 0.02722 0.02744 -2.90094 D10 -0.01928 -0.00011 0.00000 0.01204 0.01200 -0.00728 D11 -2.96509 0.00008 0.00000 -0.06475 -0.06466 -3.02975 D12 1.07568 0.00032 0.00000 -0.06555 -0.06490 1.01078 D13 -0.86676 -0.00105 0.00000 -0.06477 -0.06479 -0.93155 D14 -0.84871 -0.00003 0.00000 -0.06424 -0.06427 -0.91298 D15 -3.09113 0.00021 0.00000 -0.06504 -0.06450 3.12755 D16 1.24962 -0.00116 0.00000 -0.06426 -0.06439 1.18522 D17 1.20381 -0.00037 0.00000 -0.06387 -0.06366 1.14014 D18 -1.03861 -0.00013 0.00000 -0.06467 -0.06390 -1.10251 D19 -2.98105 -0.00150 0.00000 -0.06389 -0.06379 -3.04484 D20 -0.52615 -0.00023 0.00000 -0.02329 -0.02328 -0.54943 D21 -2.70591 -0.00031 0.00000 -0.02512 -0.02498 -2.73089 D22 1.57682 -0.00028 0.00000 -0.02506 -0.02496 1.55185 D23 1.28494 0.00027 0.00000 -0.03841 -0.03872 1.24622 D24 -0.89481 0.00019 0.00000 -0.04023 -0.04042 -0.93524 D25 -2.89527 0.00022 0.00000 -0.04018 -0.04041 -2.93568 D26 3.07785 -0.00010 0.00000 -0.05063 -0.05076 3.02709 D27 0.89810 -0.00018 0.00000 -0.05245 -0.05246 0.84563 D28 -1.10236 -0.00015 0.00000 -0.05240 -0.05245 -1.15481 D29 1.12065 0.00017 0.00000 0.01207 0.01154 1.13219 D30 -1.78541 0.00011 0.00000 0.02551 0.02512 -1.76028 D31 2.94976 0.00018 0.00000 0.01529 0.01512 2.96488 D32 0.04371 0.00011 0.00000 0.02873 0.02870 0.07241 D33 -0.61040 0.00000 0.00000 -0.00905 -0.00906 -0.61946 D34 2.76673 -0.00006 0.00000 0.00439 0.00452 2.77125 D35 -0.89390 0.00043 0.00000 -0.06134 -0.06203 -0.95592 D36 3.14048 0.00022 0.00000 -0.05941 -0.05953 3.08095 D37 1.03403 0.00046 0.00000 -0.05485 -0.05479 0.97923 D38 -3.01427 0.00006 0.00000 -0.06012 -0.06071 -3.07498 D39 1.02010 -0.00015 0.00000 -0.05819 -0.05821 0.96189 D40 -1.08635 0.00010 0.00000 -0.05363 -0.05347 -1.13982 D41 1.20763 0.00010 0.00000 -0.05752 -0.05835 1.14928 D42 -1.04118 -0.00010 0.00000 -0.05559 -0.05586 -1.09704 D43 3.13555 0.00014 0.00000 -0.05103 -0.05112 3.08444 D44 2.83534 -0.00009 0.00000 -0.02692 -0.02702 2.80832 D45 -1.44454 -0.00009 0.00000 -0.02859 -0.02865 -1.47318 D46 0.65088 -0.00032 0.00000 -0.02858 -0.02859 0.62229 D47 1.05336 -0.00007 0.00000 -0.04096 -0.04088 1.01248 D48 3.05666 -0.00008 0.00000 -0.04263 -0.04250 3.01416 D49 -1.13111 -0.00031 0.00000 -0.04262 -0.04244 -1.17355 D50 -0.71604 -0.00014 0.00000 -0.04999 -0.05000 -0.76604 D51 1.28726 -0.00015 0.00000 -0.05166 -0.05162 1.23564 D52 -2.90051 -0.00038 0.00000 -0.05165 -0.05156 -2.95207 D53 -0.10204 0.00019 0.00000 0.07103 0.07103 -0.03100 D54 1.67779 0.00043 0.00000 0.09132 0.09082 1.76861 D55 -1.86943 0.00006 0.00000 0.03238 0.03220 -1.83724 D56 -1.91135 0.00018 0.00000 0.08577 0.08625 -1.82510 D57 -0.13152 0.00041 0.00000 0.10605 0.10604 -0.02549 D58 2.60444 0.00004 0.00000 0.04712 0.04741 2.65185 D59 1.76634 0.00004 0.00000 0.03661 0.03674 1.80308 D60 -2.73702 0.00027 0.00000 0.05689 0.05652 -2.68049 D61 -0.00105 -0.00010 0.00000 -0.00205 -0.00210 -0.00315 D62 1.85865 0.00014 0.00000 -0.01394 -0.01493 1.84373 D63 -1.26701 0.00000 0.00000 -0.02112 -0.02193 -1.28894 D64 -2.75297 -0.00006 0.00000 -0.03620 -0.03632 -2.78929 D65 0.40455 -0.00020 0.00000 -0.04338 -0.04332 0.36123 D66 -0.10502 0.00030 0.00000 0.00938 0.00955 -0.09546 D67 3.05251 0.00016 0.00000 0.00221 0.00255 3.05506 D68 -1.79240 -0.00016 0.00000 -0.03668 -0.03586 -1.82826 D69 1.35166 -0.00014 0.00000 -0.04592 -0.04522 1.30644 D70 0.10629 -0.00029 0.00000 -0.00552 -0.00565 0.10064 D71 -3.03284 -0.00027 0.00000 -0.01476 -0.01501 -3.04785 D72 2.87431 -0.00052 0.00000 -0.06013 -0.06005 2.81426 D73 -0.26482 -0.00050 0.00000 -0.06937 -0.06941 -0.33423 D74 -0.08830 -0.00004 0.00000 0.03835 0.03832 -0.04998 D75 2.08348 0.00007 0.00000 0.04085 0.04076 2.12424 D76 -2.17049 0.00004 0.00000 0.04069 0.04065 -2.12984 D77 -2.27004 -0.00005 0.00000 0.03873 0.03878 -2.23126 D78 -0.09825 0.00006 0.00000 0.04122 0.04122 -0.05703 D79 1.93097 0.00004 0.00000 0.04107 0.04110 1.97207 D80 1.98153 -0.00009 0.00000 0.03908 0.03908 2.02061 D81 -2.12987 0.00002 0.00000 0.04158 0.04152 -2.08835 D82 -0.10066 0.00000 0.00000 0.04142 0.04141 -0.05925 D83 0.17343 -0.00018 0.00000 -0.01224 -0.01253 0.16090 D84 -2.98237 -0.00008 0.00000 -0.00584 -0.00629 -2.98866 D85 -0.17344 0.00012 0.00000 0.01034 0.01065 -0.16279 D86 2.96597 0.00010 0.00000 0.01851 0.01896 2.98493 Item Value Threshold Converged? Maximum Force 0.011720 0.000450 NO RMS Force 0.001151 0.000300 NO Maximum Displacement 0.233655 0.001800 NO RMS Displacement 0.048006 0.001200 NO Predicted change in Energy=-5.463549D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.556960 -0.205104 0.038748 2 6 0 6.910178 -0.427600 0.280546 3 6 0 5.981979 2.140587 0.324944 4 6 0 5.082330 1.114913 0.051412 5 1 0 4.943280 -0.995052 -0.385869 6 1 0 4.106432 1.341180 -0.369650 7 6 0 7.767528 0.606586 -1.533284 8 1 0 8.751859 0.248086 -1.263903 9 6 0 7.326210 1.928254 -1.500414 10 1 0 7.893036 2.792000 -1.180269 11 1 0 5.669791 3.171441 0.175801 12 1 0 7.316874 -1.422223 0.113202 13 6 0 7.096649 1.902366 1.322668 14 1 0 7.897623 2.637193 1.190251 15 1 0 6.677332 2.094080 2.319289 16 6 0 7.652625 0.448333 1.269694 17 1 0 8.726172 0.443393 1.052978 18 1 0 7.547835 -0.017279 2.258503 19 6 0 6.986306 -0.095202 -2.577232 20 6 0 6.268628 2.070804 -2.524255 21 8 0 6.015707 0.796747 -3.048364 22 8 0 7.078515 -1.214820 -3.005353 23 8 0 5.669783 3.040709 -2.905220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392541 0.000000 3 C 2.401003 2.731137 0.000000 4 C 1.402811 2.402681 1.391472 0.000000 5 H 1.086701 2.152858 3.378813 2.159282 0.000000 6 H 2.159123 3.378214 2.153877 1.086677 2.481644 7 C 2.831384 2.257115 2.999059 3.159104 3.443571 8 H 3.479895 2.496731 3.711904 3.993355 4.101416 9 C 3.170249 2.982440 2.276834 2.846872 3.932719 10 H 3.990725 3.669580 2.518361 3.497102 4.865582 11 H 3.381209 3.808232 1.087367 2.142403 4.266492 12 H 2.141079 1.087511 3.810563 3.381429 2.462823 13 C 2.908698 2.559205 1.514824 2.508715 3.993886 14 H 3.857890 3.345977 2.159876 3.397081 4.940192 15 H 3.426711 3.251086 2.112603 2.940419 4.457303 16 C 2.516748 1.515553 2.558776 2.921465 3.487808 17 H 3.390150 2.157108 3.307732 3.838184 4.295309 18 H 2.987670 2.118321 3.293469 3.497402 3.838287 19 C 2.983029 2.878052 3.798691 3.463996 3.128220 20 C 3.500745 3.810580 2.864433 2.992506 3.965945 21 O 3.277868 3.657970 3.631288 3.252850 3.383715 22 O 3.549818 3.383073 4.853042 4.330845 3.386625 23 O 4.383489 4.869995 3.367736 3.577075 4.812723 6 7 8 9 10 6 H 0.000000 7 C 3.911176 0.000000 8 H 4.855362 1.081664 0.000000 9 C 3.462694 1.393789 2.216163 0.000000 10 H 4.135257 2.217297 2.686275 1.081592 0.000000 11 H 2.468089 3.728264 4.485298 2.664383 2.631676 12 H 4.263388 2.651428 2.597217 3.718808 4.445751 13 C 3.481417 3.207115 3.488082 2.832518 2.773153 14 H 4.299543 3.399695 3.529932 2.840560 2.375574 15 H 3.795626 4.271239 4.533280 3.877973 3.769873 16 C 4.007507 2.809793 2.769031 3.157564 3.398955 17 H 4.916491 2.763039 2.325241 3.268717 3.346261 18 H 4.538265 3.849042 3.731949 4.238357 4.453804 19 C 3.902600 1.480757 2.227074 2.317206 3.333106 20 C 3.138434 2.317900 3.328247 1.478868 2.228255 21 O 3.334254 2.323898 3.312380 2.322472 3.315897 22 O 4.723700 2.441156 2.823618 3.493580 4.477608 23 O 3.429517 3.493951 4.471225 2.440243 2.824918 11 12 13 14 15 11 H 0.000000 12 H 4.880425 0.000000 13 C 2.227505 3.544601 0.000000 14 H 2.505547 4.239830 1.095018 0.000000 15 H 2.601997 4.200026 1.098105 1.748946 0.000000 16 C 3.541688 2.224676 1.557603 2.203960 2.182047 17 H 4.189648 2.519886 2.203788 2.349062 2.919941 18 H 4.246485 2.574786 2.182749 2.882661 2.284580 19 C 4.470276 3.018062 4.383112 4.742405 5.372555 20 C 2.976628 4.500693 3.938630 4.095360 4.860813 21 O 4.019213 4.075827 4.636459 4.989459 5.561702 22 O 5.598529 3.134520 5.333755 5.754305 6.281845 23 O 3.083794 5.633963 4.605085 4.679634 5.404328 16 17 18 19 20 16 C 0.000000 17 H 1.095214 0.000000 18 H 1.097961 1.747566 0.000000 19 C 3.941860 4.061483 4.868852 0.000000 20 C 4.352231 4.635147 5.373196 2.282422 0.000000 21 O 4.631039 4.928741 5.583269 1.399857 1.400672 22 O 4.622955 4.683427 5.418721 1.202220 3.417996 23 O 5.299244 5.635148 6.288275 3.416832 1.201859 21 22 23 21 O 0.000000 22 O 2.275480 0.000000 23 O 2.274977 4.483757 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 -0.940278 0.734764 1.446325 2 6 0 -1.316437 1.371844 0.266578 3 6 0 -1.303298 -1.358574 0.327859 4 6 0 -0.923675 -0.667666 1.474474 5 1 0 -0.443241 1.296108 2.232943 6 1 0 -0.408022 -1.184856 2.279138 7 6 0 0.384255 0.698556 -1.055881 8 1 0 0.020556 1.346606 -1.841853 9 6 0 0.377315 -0.695214 -1.057590 10 1 0 -0.012094 -1.339459 -1.834217 11 1 0 -1.138162 -2.432194 0.278511 12 1 0 -1.177035 2.447142 0.183026 13 6 0 -2.406575 -0.796699 -0.544935 14 1 0 -2.368001 -1.235735 -1.547344 15 1 0 -3.357597 -1.130568 -0.109132 16 6 0 -2.389455 0.759401 -0.611173 17 1 0 -2.284076 1.109860 -1.643436 18 1 0 -3.355274 1.148809 -0.263217 19 6 0 1.513181 1.134629 -0.202648 20 6 0 1.502123 -1.147752 -0.210790 21 8 0 2.068236 -0.010870 0.379886 22 8 0 1.946097 2.233187 0.023378 23 8 0 1.928168 -2.250499 0.005769 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2245248 0.8480158 0.6470100 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 813.4535056772 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 -0.013920 0.000440 -0.000028 Ang= -1.60 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. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.683344696 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 0.000339169 -0.000092572 0.000140137 2 6 -0.000430826 0.000123971 -0.000036306 3 6 -0.000210884 -0.000446321 -0.000172237 4 6 0.000226695 0.000290448 0.000124711 5 1 0.000056825 -0.000007554 0.000019320 6 1 0.000021545 0.000080457 0.000022089 7 6 -0.000202764 -0.000365586 -0.000350427 8 1 0.000019354 -0.000039093 0.000049072 9 6 -0.000531692 0.000208141 0.000263265 10 1 0.000059059 0.000046629 -0.000251963 11 1 -0.000102556 -0.000004217 0.000105001 12 1 0.000040580 0.000000987 -0.000139412 13 6 -0.000032747 0.000098803 -0.000177567 14 1 0.000007595 0.000027546 -0.000133863 15 1 0.000114268 0.000143182 0.000038897 16 6 0.000069151 -0.000100601 -0.000007438 17 1 0.000063406 -0.000139168 0.000218124 18 1 -0.000103352 -0.000009655 -0.000080050 19 6 0.000039089 -0.000920904 -0.000539733 20 6 -0.000210089 0.000534813 -0.000178798 21 8 0.000802195 -0.000212516 0.000534187 22 8 -0.000056673 0.000800612 0.000391850 23 8 0.000022654 -0.000017402 0.000161141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000920904 RMS 0.000271633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000891268 RMS 0.000131948 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 11 12 19 24 27 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04982 0.00045 0.00268 0.00605 0.00958 Eigenvalues --- 0.01110 0.01305 0.01447 0.01655 0.01855 Eigenvalues --- 0.01970 0.02384 0.02491 0.02534 0.02717 Eigenvalues --- 0.03115 0.03474 0.04000 0.04102 0.04203 Eigenvalues --- 0.04259 0.04522 0.04561 0.05199 0.06529 Eigenvalues --- 0.06950 0.07058 0.07745 0.08049 0.08102 Eigenvalues --- 0.08922 0.09122 0.10064 0.10263 0.11289 Eigenvalues --- 0.11669 0.14205 0.16714 0.18016 0.21238 Eigenvalues --- 0.22928 0.23508 0.27216 0.27877 0.28178 Eigenvalues --- 0.28819 0.28914 0.29020 0.29261 0.29311 Eigenvalues --- 0.29499 0.29578 0.29679 0.29907 0.30531 Eigenvalues --- 0.30954 0.32806 0.34425 0.35344 0.40081 Eigenvalues --- 0.63311 0.66177 0.79816 Eigenvectors required to have negative eigenvalues: R8 R4 D3 D60 D33 1 0.55942 0.55425 -0.14228 -0.13912 0.13744 D46 D58 D20 D6 D34 1 -0.13492 0.13027 0.12792 -0.12174 0.12014 RFO step: Lambda0=2.282719554D-07 Lambda=-1.62403340D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04685195 RMS(Int)= 0.00105610 Iteration 2 RMS(Cart)= 0.00139503 RMS(Int)= 0.00027534 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00027534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63152 -0.00034 0.00000 0.00072 0.00080 2.63232 R2 2.65093 0.00013 0.00000 0.00366 0.00380 2.65473 R3 2.05357 -0.00003 0.00000 -0.00009 -0.00009 2.05347 R4 4.26533 -0.00001 0.00000 -0.00304 -0.00310 4.26223 R5 2.05510 0.00004 0.00000 -0.00032 -0.00032 2.05478 R6 2.86398 -0.00002 0.00000 -0.00056 -0.00058 2.86340 R7 2.62950 -0.00042 0.00000 0.00034 0.00040 2.62990 R8 4.30259 -0.00010 0.00000 -0.00928 -0.00933 4.29326 R9 2.05483 0.00001 0.00000 0.00012 0.00012 2.05494 R10 2.86260 -0.00008 0.00000 0.00036 0.00041 2.86301 R11 2.05352 -0.00001 0.00000 -0.00013 -0.00013 2.05340 R12 2.04405 0.00005 0.00000 -0.00007 -0.00007 2.04398 R13 2.63388 0.00048 0.00000 0.00072 0.00040 2.63428 R14 2.79823 -0.00032 0.00000 -0.00043 -0.00048 2.79774 R15 2.04391 0.00000 0.00000 -0.00014 -0.00014 2.04378 R16 2.79466 -0.00025 0.00000 0.00152 0.00148 2.79614 R17 2.06928 0.00003 0.00000 0.00015 0.00015 2.06943 R18 2.07512 0.00002 0.00000 -0.00018 -0.00018 2.07494 R19 2.94344 0.00014 0.00000 0.00170 0.00174 2.94518 R20 2.06965 0.00001 0.00000 -0.00049 -0.00049 2.06917 R21 2.07485 -0.00005 0.00000 0.00008 0.00008 2.07493 R22 2.64535 -0.00037 0.00000 0.00322 0.00333 2.64868 R23 2.27187 -0.00089 0.00000 0.00185 0.00185 2.27371 R24 2.64689 0.00009 0.00000 -0.00169 -0.00157 2.64531 R25 2.27118 -0.00008 0.00000 0.00011 0.00011 2.27129 A1 2.06868 0.00004 0.00000 -0.00167 -0.00200 2.06668 A2 2.09494 -0.00006 0.00000 0.00190 0.00207 2.09701 A3 2.09033 0.00003 0.00000 0.00003 0.00019 2.09052 A4 1.72781 0.00004 0.00000 0.00692 0.00697 1.73478 A5 2.07467 0.00002 0.00000 0.00046 0.00050 2.07517 A6 2.09097 -0.00001 0.00000 -0.00992 -0.01031 2.08067 A7 1.72475 -0.00006 0.00000 -0.00479 -0.00459 1.72016 A8 1.64445 0.00001 0.00000 0.00867 0.00839 1.65284 A9 2.03289 -0.00002 0.00000 0.00471 0.00503 2.03792 A10 1.72680 0.00008 0.00000 -0.00509 -0.00503 1.72178 A11 2.07855 -0.00001 0.00000 -0.00191 -0.00184 2.07671 A12 2.08209 0.00002 0.00000 0.01017 0.00979 2.09189 A13 1.71930 -0.00001 0.00000 0.00408 0.00427 1.72356 A14 1.64981 -0.00004 0.00000 -0.00811 -0.00840 1.64142 A15 2.03833 -0.00002 0.00000 -0.00427 -0.00397 2.03436 A16 2.06762 0.00003 0.00000 0.00120 0.00085 2.06846 A17 2.09011 0.00008 0.00000 -0.00030 -0.00014 2.08997 A18 2.09824 -0.00010 0.00000 -0.00205 -0.00188 2.09635 A19 1.56447 0.00002 0.00000 0.01175 0.01209 1.57655 A20 1.87052 -0.00009 0.00000 0.00757 0.00675 1.87727 A21 1.72035 0.00002 0.00000 -0.02210 -0.02173 1.69862 A22 2.20999 0.00003 0.00000 -0.00226 -0.00240 2.20760 A23 2.09279 -0.00010 0.00000 0.00290 0.00296 2.09574 A24 1.87443 0.00008 0.00000 -0.00058 -0.00045 1.87398 A25 1.86950 -0.00004 0.00000 -0.00465 -0.00551 1.86399 A26 1.56843 0.00005 0.00000 -0.00551 -0.00523 1.56319 A27 1.69495 0.00002 0.00000 0.02405 0.02452 1.71947 A28 2.21219 0.00003 0.00000 -0.00206 -0.00211 2.21008 A29 1.87707 0.00004 0.00000 -0.00017 -0.00011 1.87696 A30 2.09754 -0.00010 0.00000 -0.00310 -0.00312 2.09441 A31 1.93164 -0.00002 0.00000 -0.00466 -0.00420 1.92745 A32 1.86432 -0.00002 0.00000 0.00435 0.00473 1.86905 A33 1.96823 0.00000 0.00000 0.00219 0.00084 1.96908 A34 1.84617 -0.00002 0.00000 -0.00286 -0.00307 1.84311 A35 1.94039 0.00007 0.00000 0.00086 0.00121 1.94159 A36 1.90725 -0.00002 0.00000 0.00000 0.00044 1.90769 A37 1.96803 -0.00007 0.00000 0.00067 -0.00077 1.96726 A38 1.92670 0.00001 0.00000 0.00424 0.00471 1.93141 A39 1.87122 0.00000 0.00000 -0.00596 -0.00553 1.86569 A40 1.93995 0.00009 0.00000 -0.00011 0.00028 1.94023 A41 1.90835 0.00002 0.00000 -0.00136 -0.00093 1.90742 A42 1.84403 -0.00005 0.00000 0.00232 0.00211 1.84614 A43 1.87664 -0.00027 0.00000 0.00070 0.00052 1.87716 A44 2.28098 0.00006 0.00000 0.00119 0.00128 2.28225 A45 2.12553 0.00021 0.00000 -0.00186 -0.00178 2.12375 A46 1.87602 -0.00041 0.00000 0.00169 0.00155 1.87757 A47 2.28308 0.00008 0.00000 -0.00171 -0.00164 2.28144 A48 2.12407 0.00033 0.00000 0.00001 0.00008 2.12414 A49 1.90545 0.00056 0.00000 -0.00147 -0.00141 1.90404 D1 -1.13025 -0.00004 0.00000 -0.00096 -0.00065 -1.13090 D2 -2.96881 -0.00001 0.00000 0.00031 0.00034 -2.96847 D3 0.61803 -0.00001 0.00000 0.01090 0.01070 0.62872 D4 1.75344 -0.00001 0.00000 0.00018 0.00045 1.75389 D5 -0.08512 0.00002 0.00000 0.00146 0.00145 -0.08368 D6 -2.78147 0.00002 0.00000 0.01204 0.01180 -2.76967 D7 -0.01655 0.00003 0.00000 0.02109 0.02109 0.00454 D8 2.87711 0.00001 0.00000 0.01567 0.01563 2.89274 D9 -2.90094 0.00002 0.00000 0.01967 0.01971 -2.88123 D10 -0.00728 0.00000 0.00000 0.01424 0.01425 0.00697 D11 -3.02975 -0.00003 0.00000 -0.05072 -0.05074 -3.08049 D12 1.01078 -0.00006 0.00000 -0.05467 -0.05468 0.95610 D13 -0.93155 -0.00013 0.00000 -0.04755 -0.04756 -0.97911 D14 -0.91298 -0.00001 0.00000 -0.04966 -0.04958 -0.96255 D15 3.12755 -0.00004 0.00000 -0.05361 -0.05352 3.07404 D16 1.18522 -0.00011 0.00000 -0.04649 -0.04640 1.13883 D17 1.14014 -0.00004 0.00000 -0.04376 -0.04340 1.09674 D18 -1.10251 -0.00006 0.00000 -0.04771 -0.04734 -1.14985 D19 -3.04484 -0.00013 0.00000 -0.04059 -0.04022 -3.08506 D20 -0.54943 -0.00003 0.00000 -0.07318 -0.07313 -0.62256 D21 -2.73089 -0.00009 0.00000 -0.07681 -0.07658 -2.80746 D22 1.55185 -0.00004 0.00000 -0.07845 -0.07842 1.47344 D23 1.24622 0.00003 0.00000 -0.06189 -0.06215 1.18407 D24 -0.93524 -0.00004 0.00000 -0.06552 -0.06560 -1.00083 D25 -2.93568 0.00001 0.00000 -0.06715 -0.06744 -3.00312 D26 3.02709 -0.00004 0.00000 -0.06190 -0.06198 2.96511 D27 0.84563 -0.00010 0.00000 -0.06553 -0.06543 0.78021 D28 -1.15481 -0.00005 0.00000 -0.06716 -0.06727 -1.22208 D29 1.13219 0.00001 0.00000 -0.00263 -0.00291 1.12928 D30 -1.76028 0.00000 0.00000 0.00257 0.00231 -1.75797 D31 2.96488 0.00004 0.00000 -0.00153 -0.00152 2.96336 D32 0.07241 0.00003 0.00000 0.00366 0.00370 0.07611 D33 -0.61946 0.00000 0.00000 0.00730 0.00750 -0.61197 D34 2.77125 -0.00001 0.00000 0.01249 0.01272 2.78397 D35 -0.95592 0.00002 0.00000 -0.05435 -0.05432 -1.01024 D36 3.08095 -0.00002 0.00000 -0.04885 -0.04874 3.03221 D37 0.97923 0.00007 0.00000 -0.04663 -0.04659 0.93265 D38 -3.07498 0.00002 0.00000 -0.05209 -0.05218 -3.12716 D39 0.96189 -0.00003 0.00000 -0.04659 -0.04660 0.91529 D40 -1.13982 0.00006 0.00000 -0.04437 -0.04445 -1.18427 D41 1.14928 0.00005 0.00000 -0.04669 -0.04705 1.10223 D42 -1.09704 0.00001 0.00000 -0.04118 -0.04146 -1.13850 D43 3.08444 0.00009 0.00000 -0.03896 -0.03931 3.04512 D44 2.80832 0.00001 0.00000 -0.07063 -0.07083 2.73749 D45 -1.47318 -0.00004 0.00000 -0.07396 -0.07397 -1.54715 D46 0.62229 -0.00007 0.00000 -0.06980 -0.06979 0.55250 D47 1.01248 -0.00006 0.00000 -0.06201 -0.06193 0.95055 D48 3.01416 -0.00011 0.00000 -0.06535 -0.06507 2.94909 D49 -1.17355 -0.00014 0.00000 -0.06118 -0.06089 -1.23444 D50 -0.76604 -0.00003 0.00000 -0.06152 -0.06160 -0.82764 D51 1.23564 -0.00007 0.00000 -0.06485 -0.06474 1.17090 D52 -2.95207 -0.00011 0.00000 -0.06069 -0.06056 -3.01263 D53 -0.03100 0.00000 0.00000 0.06104 0.06111 0.03011 D54 1.76861 0.00005 0.00000 0.04875 0.04851 1.81712 D55 -1.83724 -0.00002 0.00000 0.03603 0.03591 -1.80133 D56 -1.82510 0.00003 0.00000 0.04013 0.04045 -1.78465 D57 -0.02549 0.00008 0.00000 0.02784 0.02785 0.00236 D58 2.65185 0.00001 0.00000 0.01511 0.01524 2.66709 D59 1.80308 0.00003 0.00000 0.03907 0.03926 1.84234 D60 -2.68049 0.00007 0.00000 0.02678 0.02666 -2.65383 D61 -0.00315 0.00000 0.00000 0.01405 0.01405 0.01090 D62 1.84373 -0.00003 0.00000 -0.01188 -0.01240 1.83132 D63 -1.28894 -0.00001 0.00000 -0.01541 -0.01587 -1.30481 D64 -2.78929 -0.00001 0.00000 -0.01058 -0.01054 -2.79983 D65 0.36123 0.00001 0.00000 -0.01411 -0.01401 0.34722 D66 -0.09546 0.00003 0.00000 -0.01122 -0.01113 -0.10659 D67 3.05506 0.00006 0.00000 -0.01476 -0.01460 3.04046 D68 -1.82826 -0.00003 0.00000 -0.01614 -0.01562 -1.84388 D69 1.30644 -0.00003 0.00000 -0.01758 -0.01713 1.28931 D70 0.10064 -0.00005 0.00000 -0.01195 -0.01206 0.08858 D71 -3.04785 -0.00005 0.00000 -0.01339 -0.01357 -3.06142 D72 2.81426 -0.00008 0.00000 -0.02342 -0.02343 2.79083 D73 -0.33423 -0.00008 0.00000 -0.02486 -0.02493 -0.35916 D74 -0.04998 0.00008 0.00000 0.09537 0.09537 0.04539 D75 2.12424 0.00011 0.00000 0.10140 0.10125 2.22549 D76 -2.12984 0.00011 0.00000 0.10335 0.10343 -2.02641 D77 -2.23126 0.00005 0.00000 0.09920 0.09936 -2.13190 D78 -0.05703 0.00007 0.00000 0.10523 0.10523 0.04820 D79 1.97207 0.00007 0.00000 0.10718 0.10741 2.07948 D80 2.02061 0.00004 0.00000 0.10219 0.10213 2.12275 D81 -2.08835 0.00007 0.00000 0.10823 0.10801 -1.98034 D82 -0.05925 0.00007 0.00000 0.11017 0.11019 0.05094 D83 0.16090 0.00000 0.00000 0.00355 0.00339 0.16429 D84 -2.98866 -0.00003 0.00000 0.00672 0.00650 -2.98216 D85 -0.16279 0.00001 0.00000 0.00503 0.00520 -0.15759 D86 2.98493 0.00001 0.00000 0.00632 0.00655 2.99148 Item Value Threshold Converged? Maximum Force 0.000891 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.192929 0.001800 NO RMS Displacement 0.046839 0.001200 NO Predicted change in Energy=-1.004882D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.547302 -0.193654 0.023465 2 6 0 6.899598 -0.428921 0.260714 3 6 0 5.992002 2.146540 0.343852 4 6 0 5.081163 1.130789 0.069257 5 1 0 4.928082 -0.968683 -0.420055 6 1 0 4.101040 1.371612 -0.333340 7 6 0 7.777402 0.639841 -1.520966 8 1 0 8.769099 0.317544 -1.233592 9 6 0 7.294243 1.947357 -1.507097 10 1 0 7.838523 2.833259 -1.209405 11 1 0 5.681670 3.181037 0.217303 12 1 0 7.301981 -1.420684 0.068869 13 6 0 7.134811 1.894983 1.306168 14 1 0 7.957639 2.591309 1.112978 15 1 0 6.769714 2.141040 2.312044 16 6 0 7.628899 0.417008 1.284674 17 1 0 8.711442 0.364246 1.128960 18 1 0 7.445741 -0.040924 2.265676 19 6 0 7.032546 -0.095549 -2.568000 20 6 0 6.232412 2.041337 -2.533283 21 8 0 6.030097 0.756636 -3.051129 22 8 0 7.172727 -1.211831 -2.994554 23 8 0 5.595498 2.985102 -2.918315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392962 0.000000 3 C 2.403522 2.731967 0.000000 4 C 1.404824 2.403343 1.391683 0.000000 5 H 1.086652 2.154452 3.379363 2.161166 0.000000 6 H 2.160797 3.380348 2.152868 1.086611 2.483646 7 C 2.837838 2.255477 2.989204 3.168524 3.452242 8 H 3.495925 2.507029 3.680465 3.994953 4.131541 9 C 3.158852 2.987908 2.271897 2.837146 3.909432 10 H 3.991474 3.699277 2.508751 3.483736 4.852680 11 H 3.382923 3.810122 1.087430 2.141505 4.265477 12 H 2.141626 1.087341 3.810086 3.382610 2.465512 13 C 2.920260 2.559068 1.515040 2.516230 4.006255 14 H 3.840935 3.311736 2.157105 3.390662 4.919547 15 H 3.490370 3.290824 2.116281 2.983606 4.530601 16 C 2.509303 1.515246 2.560442 2.911646 3.481472 17 H 3.397817 2.160034 3.344896 3.858690 4.299995 18 H 2.941923 2.113926 3.254500 3.433423 3.796378 19 C 2.988522 2.851392 3.819499 3.502417 3.131261 20 C 3.464321 3.788632 2.889078 2.987924 3.902208 21 O 3.254115 3.623518 3.668675 3.282876 3.333723 22 O 3.575909 3.359213 4.880340 4.387419 3.424266 23 O 4.331383 4.843806 3.391479 3.553675 4.724316 6 7 8 9 10 6 H 0.000000 7 C 3.932122 0.000000 8 H 4.869526 1.081629 0.000000 9 C 3.450468 1.393999 2.215016 0.000000 10 H 4.107637 2.216279 2.682421 1.081520 0.000000 11 H 2.464877 3.724426 4.453864 2.663815 2.609303 12 H 4.266699 2.645631 2.621121 3.718525 4.474137 13 C 3.487933 3.159270 3.407285 2.818265 2.775550 14 H 4.295679 3.283043 3.366729 2.778409 2.337989 15 H 3.835610 4.238041 4.460293 3.859854 3.744613 16 C 3.996878 2.818390 2.766155 3.201241 3.478886 17 H 4.940539 2.823206 2.363717 3.385778 3.510836 18 H 4.465106 3.861618 3.758277 4.267320 4.526743 19 C 3.967366 1.480503 2.228655 2.316779 3.327656 20 C 3.135447 2.318614 3.330981 1.479654 2.226967 21 O 3.389075 2.325535 3.316379 2.323772 3.312811 22 O 4.815755 2.442495 2.826372 3.493961 4.471331 23 O 3.393943 3.494787 4.475031 2.440120 2.823931 11 12 13 14 15 11 H 0.000000 12 H 4.880910 0.000000 13 C 2.225125 3.542952 0.000000 14 H 2.515958 4.197159 1.095097 0.000000 15 H 2.579413 4.242761 1.098010 1.746902 0.000000 16 C 3.545538 2.227593 1.558524 2.205705 2.183111 17 H 4.236148 2.509253 2.204615 2.351231 2.885653 18 H 4.205807 2.598146 2.182904 2.918802 2.284760 19 C 4.507637 2.963386 4.356817 4.650226 5.374592 20 C 3.027864 4.461027 3.946787 4.071129 4.876046 21 O 4.084332 4.011583 4.637053 4.941784 5.588133 22 O 5.642390 3.073253 5.305652 5.652590 6.290003 23 O 3.142915 5.589840 4.626456 4.688934 5.426590 16 17 18 19 20 16 C 0.000000 17 H 1.094957 0.000000 18 H 1.098004 1.748795 0.000000 19 C 3.932105 4.086272 4.851611 0.000000 20 C 4.377833 4.729720 5.370101 2.282039 0.000000 21 O 4.633649 4.981639 5.559547 1.401619 1.399840 22 O 4.601413 4.674937 5.395885 1.203198 3.417611 23 O 5.328691 5.740944 6.281241 3.417344 1.201916 21 22 23 21 O 0.000000 22 O 2.276767 0.000000 23 O 2.274330 4.484163 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 -0.920373 0.669910 1.473874 2 6 0 -1.288164 1.360518 0.321428 3 6 0 -1.330543 -1.370672 0.271917 4 6 0 -0.945250 -0.734459 1.448166 5 1 0 -0.401278 1.185862 2.277083 6 1 0 -0.450661 -1.296943 2.235387 7 6 0 0.374185 0.697722 -1.051332 8 1 0 -0.005336 1.342492 -1.832457 9 6 0 0.383118 -0.696230 -1.058500 10 1 0 0.014432 -1.339824 -1.845610 11 1 0 -1.193944 -2.446006 0.185313 12 1 0 -1.118200 2.433491 0.275037 13 6 0 -2.398086 -0.750504 -0.606200 14 1 0 -2.302834 -1.110623 -1.635995 15 1 0 -3.366677 -1.125893 -0.250473 16 6 0 -2.397144 0.807014 -0.550219 17 1 0 -2.350465 1.238743 -1.555387 18 1 0 -3.345336 1.155016 -0.119593 19 6 0 1.505485 1.142658 -0.206299 20 6 0 1.509157 -1.139377 -0.207013 21 8 0 2.070257 0.001271 0.379197 22 8 0 1.937856 2.244207 0.011260 23 8 0 1.937636 -2.239953 0.016014 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2243847 0.8479719 0.6468192 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 813.3664829661 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.010457 -0.000051 0.000595 Ang= -1.20 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. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.683340601 A.U. after 12 cycles NFock= 12 Conv=0.80D-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 0.000227377 0.001653331 -0.000074093 2 6 -0.000926055 0.000354501 0.000044322 3 6 0.000328346 -0.000389795 -0.000797513 4 6 0.000644745 -0.001836082 0.000240667 5 1 -0.000063172 0.000010613 0.000118122 6 1 -0.000001913 0.000076167 0.000022063 7 6 -0.000847730 -0.000698395 -0.000765343 8 1 0.000048273 -0.000234942 -0.000146875 9 6 -0.000411004 0.000474663 0.000348736 10 1 -0.000051935 0.000123679 0.000060490 11 1 -0.000074315 0.000022674 -0.000008644 12 1 0.000121642 -0.000052450 0.000093028 13 6 -0.000106750 -0.000072951 0.000272283 14 1 0.000061143 0.000031692 0.000037180 15 1 -0.000022415 -0.000074525 0.000016546 16 6 -0.000134559 0.000226455 -0.000069367 17 1 0.000066868 0.000022565 -0.000134748 18 1 0.000100389 0.000012553 0.000016289 19 6 0.000225937 -0.002360797 -0.001661935 20 6 -0.000450700 0.000668984 -0.000236963 21 8 0.001497366 -0.000389765 0.001266177 22 8 -0.000357967 0.002380935 0.001252440 23 8 0.000126429 0.000050892 0.000107136 ------------------------------------------------------------------- Cartesian Forces: Max 0.002380935 RMS 0.000677583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002695839 RMS 0.000319423 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 11 12 13 18 25 27 28 31 32 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 --- -0.04976 0.00128 0.00272 0.00599 0.00971 Eigenvalues --- 0.01141 0.01311 0.01462 0.01664 0.01873 Eigenvalues --- 0.01963 0.02398 0.02522 0.02544 0.02727 Eigenvalues --- 0.03122 0.03528 0.04005 0.04103 0.04206 Eigenvalues --- 0.04265 0.04521 0.04565 0.05204 0.06527 Eigenvalues --- 0.06962 0.07067 0.07749 0.08051 0.08103 Eigenvalues --- 0.08924 0.09122 0.10069 0.10299 0.11290 Eigenvalues --- 0.11703 0.14214 0.16753 0.18016 0.21426 Eigenvalues --- 0.22923 0.23604 0.27218 0.27877 0.28176 Eigenvalues --- 0.28821 0.28933 0.29029 0.29281 0.29315 Eigenvalues --- 0.29504 0.29587 0.29681 0.29914 0.30546 Eigenvalues --- 0.31003 0.32955 0.34427 0.35459 0.40158 Eigenvalues --- 0.63319 0.66267 0.80443 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D33 D3 1 -0.57090 -0.54379 0.14752 -0.13902 0.13772 D46 D20 D58 D34 D55 1 0.13226 -0.12737 -0.12488 -0.11681 -0.11671 RFO step: Lambda0=9.851722971D-06 Lambda=-1.17718301D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02008770 RMS(Int)= 0.00018571 Iteration 2 RMS(Cart)= 0.00024067 RMS(Int)= 0.00005314 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63232 -0.00058 0.00000 -0.00349 -0.00346 2.62885 R2 2.65473 -0.00163 0.00000 -0.00333 -0.00327 2.65147 R3 2.05347 -0.00002 0.00000 0.00003 0.00003 2.05351 R4 4.26223 -0.00001 0.00000 0.02240 0.02238 4.28462 R5 2.05478 0.00008 0.00000 0.00033 0.00033 2.05510 R6 2.86340 -0.00008 0.00000 -0.00011 -0.00015 2.86325 R7 2.62990 -0.00004 0.00000 -0.00108 -0.00106 2.62884 R8 4.29326 -0.00043 0.00000 -0.00426 -0.00427 4.28900 R9 2.05494 0.00004 0.00000 0.00015 0.00015 2.05509 R10 2.86301 -0.00005 0.00000 0.00016 0.00016 2.86317 R11 2.05340 0.00001 0.00000 0.00013 0.00013 2.05352 R12 2.04398 0.00008 0.00000 0.00017 0.00017 2.04415 R13 2.63428 0.00066 0.00000 -0.00042 -0.00048 2.63380 R14 2.79774 -0.00065 0.00000 -0.00185 -0.00186 2.79588 R15 2.04378 0.00010 0.00000 0.00029 0.00029 2.04407 R16 2.79614 -0.00041 0.00000 -0.00043 -0.00043 2.79571 R17 2.06943 0.00005 0.00000 0.00008 0.00008 2.06952 R18 2.07494 0.00001 0.00000 0.00003 0.00003 2.07497 R19 2.94518 -0.00042 0.00000 -0.00093 -0.00096 2.94422 R20 2.06917 0.00008 0.00000 0.00034 0.00034 2.06950 R21 2.07493 0.00000 0.00000 0.00002 0.00002 2.07494 R22 2.64868 -0.00096 0.00000 -0.00315 -0.00313 2.64555 R23 2.27371 -0.00270 0.00000 -0.00320 -0.00320 2.27051 R24 2.64531 0.00003 0.00000 0.00075 0.00077 2.64609 R25 2.27129 -0.00006 0.00000 -0.00042 -0.00042 2.27087 A1 2.06668 0.00021 0.00000 0.00159 0.00153 2.06820 A2 2.09701 -0.00005 0.00000 -0.00096 -0.00093 2.09608 A3 2.09052 -0.00013 0.00000 0.00001 0.00004 2.09056 A4 1.73478 0.00003 0.00000 -0.00637 -0.00638 1.72841 A5 2.07517 0.00010 0.00000 0.00100 0.00101 2.07618 A6 2.08067 -0.00001 0.00000 0.00637 0.00628 2.08694 A7 1.72016 -0.00011 0.00000 0.00169 0.00173 1.72189 A8 1.65284 0.00012 0.00000 -0.00602 -0.00605 1.64680 A9 2.03792 -0.00010 0.00000 -0.00260 -0.00257 2.03535 A10 1.72178 0.00006 0.00000 0.00546 0.00545 1.72723 A11 2.07671 0.00011 0.00000 -0.00032 -0.00030 2.07641 A12 2.09189 -0.00010 0.00000 -0.00381 -0.00389 2.08800 A13 1.72356 -0.00014 0.00000 -0.00137 -0.00133 1.72223 A14 1.64142 0.00019 0.00000 0.00381 0.00379 1.64521 A15 2.03436 -0.00006 0.00000 0.00074 0.00076 2.03513 A16 2.06846 0.00014 0.00000 -0.00002 -0.00009 2.06837 A17 2.08997 0.00001 0.00000 0.00063 0.00066 2.09063 A18 2.09635 -0.00014 0.00000 -0.00058 -0.00054 2.09581 A19 1.57655 0.00007 0.00000 -0.00851 -0.00843 1.56813 A20 1.87727 -0.00027 0.00000 -0.00649 -0.00665 1.87063 A21 1.69862 0.00006 0.00000 0.00826 0.00832 1.70694 A22 2.20760 0.00008 0.00000 0.00280 0.00275 2.21035 A23 2.09574 -0.00027 0.00000 -0.00126 -0.00126 2.09449 A24 1.87398 0.00024 0.00000 0.00234 0.00235 1.87633 A25 1.86399 -0.00013 0.00000 0.00547 0.00529 1.86928 A26 1.56319 0.00003 0.00000 0.00287 0.00290 1.56609 A27 1.71947 0.00006 0.00000 -0.01100 -0.01088 1.70859 A28 2.21008 0.00020 0.00000 0.00103 0.00105 2.21113 A29 1.87696 -0.00008 0.00000 -0.00054 -0.00055 1.87641 A30 2.09441 -0.00010 0.00000 0.00021 0.00020 2.09462 A31 1.92745 0.00003 0.00000 0.00143 0.00151 1.92896 A32 1.86905 0.00013 0.00000 -0.00141 -0.00135 1.86771 A33 1.96908 -0.00020 0.00000 -0.00063 -0.00085 1.96822 A34 1.84311 -0.00002 0.00000 0.00144 0.00141 1.84451 A35 1.94159 0.00012 0.00000 -0.00073 -0.00068 1.94092 A36 1.90769 -0.00005 0.00000 -0.00002 0.00007 1.90776 A37 1.96726 -0.00004 0.00000 0.00121 0.00094 1.96820 A38 1.93141 0.00002 0.00000 -0.00214 -0.00205 1.92936 A39 1.86569 0.00000 0.00000 0.00145 0.00154 1.86723 A40 1.94023 0.00008 0.00000 0.00046 0.00054 1.94077 A41 1.90742 -0.00006 0.00000 0.00020 0.00028 1.90770 A42 1.84614 0.00000 0.00000 -0.00128 -0.00132 1.84482 A43 1.87716 -0.00050 0.00000 -0.00234 -0.00238 1.87478 A44 2.28225 0.00005 0.00000 -0.00003 -0.00002 2.28224 A45 2.12375 0.00045 0.00000 0.00236 0.00238 2.12613 A46 1.87757 -0.00067 0.00000 -0.00284 -0.00287 1.87470 A47 2.28144 0.00015 0.00000 0.00129 0.00130 2.28274 A48 2.12414 0.00052 0.00000 0.00156 0.00157 2.12572 A49 1.90404 0.00101 0.00000 0.00356 0.00357 1.90761 D1 -1.13090 -0.00015 0.00000 -0.00081 -0.00074 -1.13164 D2 -2.96847 -0.00007 0.00000 0.00080 0.00082 -2.96765 D3 0.62872 0.00000 0.00000 -0.00998 -0.01002 0.61870 D4 1.75389 -0.00005 0.00000 0.00202 0.00207 1.75597 D5 -0.08368 0.00004 0.00000 0.00363 0.00363 -0.08004 D6 -2.76967 0.00010 0.00000 -0.00715 -0.00721 -2.77688 D7 0.00454 0.00003 0.00000 -0.00416 -0.00417 0.00037 D8 2.89274 0.00005 0.00000 -0.00412 -0.00413 2.88861 D9 -2.88123 -0.00008 0.00000 -0.00683 -0.00682 -2.88805 D10 0.00697 -0.00006 0.00000 -0.00679 -0.00678 0.00019 D11 -3.08049 0.00006 0.00000 0.02324 0.02325 -3.05723 D12 0.95610 0.00002 0.00000 0.02539 0.02535 0.98145 D13 -0.97911 -0.00020 0.00000 0.02134 0.02134 -0.95777 D14 -0.96255 0.00013 0.00000 0.02301 0.02304 -0.93951 D15 3.07404 0.00009 0.00000 0.02517 0.02514 3.09918 D16 1.13883 -0.00013 0.00000 0.02111 0.02113 1.15996 D17 1.09674 0.00003 0.00000 0.01935 0.01941 1.11616 D18 -1.14985 -0.00001 0.00000 0.02150 0.02151 -1.12834 D19 -3.08506 -0.00023 0.00000 0.01745 0.01750 -3.06756 D20 -0.62256 0.00010 0.00000 0.03439 0.03441 -0.58816 D21 -2.80746 0.00001 0.00000 0.03453 0.03459 -2.77288 D22 1.47344 0.00000 0.00000 0.03632 0.03634 1.50977 D23 1.18407 0.00020 0.00000 0.02477 0.02469 1.20876 D24 -1.00083 0.00011 0.00000 0.02490 0.02487 -0.97596 D25 -3.00312 0.00010 0.00000 0.02670 0.02662 -2.97649 D26 2.96511 0.00011 0.00000 0.02298 0.02296 2.98807 D27 0.78021 0.00003 0.00000 0.02311 0.02314 0.80335 D28 -1.22208 0.00002 0.00000 0.02491 0.02489 -1.19719 D29 1.12928 0.00013 0.00000 0.00165 0.00160 1.13088 D30 -1.75797 0.00010 0.00000 0.00143 0.00138 -1.75659 D31 2.96336 0.00004 0.00000 0.00329 0.00329 2.96665 D32 0.07611 0.00000 0.00000 0.00306 0.00307 0.07918 D33 -0.61197 -0.00010 0.00000 -0.00521 -0.00518 -0.61715 D34 2.78397 -0.00014 0.00000 -0.00543 -0.00540 2.77857 D35 -1.01024 0.00028 0.00000 0.02545 0.02551 -0.98473 D36 3.03221 0.00009 0.00000 0.02201 0.02204 3.05425 D37 0.93265 0.00019 0.00000 0.02218 0.02219 0.95484 D38 -3.12716 0.00019 0.00000 0.02467 0.02470 -3.10246 D39 0.91529 0.00000 0.00000 0.02123 0.02122 0.93651 D40 -1.18427 0.00009 0.00000 0.02140 0.02138 -1.16289 D41 1.10223 0.00023 0.00000 0.02333 0.02333 1.12557 D42 -1.13850 0.00004 0.00000 0.01988 0.01986 -1.11864 D43 3.04512 0.00013 0.00000 0.02006 0.02002 3.06514 D44 2.73749 0.00004 0.00000 0.02890 0.02886 2.76635 D45 -1.54715 0.00010 0.00000 0.03056 0.03055 -1.51660 D46 0.55250 0.00000 0.00000 0.02922 0.02922 0.58172 D47 0.95055 -0.00013 0.00000 0.02096 0.02099 0.97155 D48 2.94909 -0.00006 0.00000 0.02262 0.02268 2.97178 D49 -1.23444 -0.00016 0.00000 0.02129 0.02136 -1.21308 D50 -0.82764 -0.00006 0.00000 0.02038 0.02037 -0.80727 D51 1.17090 0.00000 0.00000 0.02204 0.02206 1.19296 D52 -3.01263 -0.00010 0.00000 0.02070 0.02073 -2.99190 D53 0.03011 -0.00010 0.00000 -0.02824 -0.02820 0.00191 D54 1.81712 -0.00008 0.00000 -0.01940 -0.01943 1.79770 D55 -1.80133 -0.00008 0.00000 -0.01792 -0.01792 -1.81925 D56 -1.78465 0.00000 0.00000 -0.01277 -0.01269 -1.79735 D57 0.00236 0.00002 0.00000 -0.00394 -0.00393 -0.00156 D58 2.66709 0.00002 0.00000 -0.00245 -0.00242 2.66468 D59 1.84234 -0.00003 0.00000 -0.02062 -0.02059 1.82175 D60 -2.65383 -0.00002 0.00000 -0.01179 -0.01182 -2.66565 D61 0.01090 -0.00002 0.00000 -0.01030 -0.01031 0.00058 D62 1.83132 -0.00015 0.00000 0.00559 0.00548 1.83680 D63 -1.30481 0.00002 0.00000 0.00913 0.00904 -1.29577 D64 -2.79983 -0.00009 0.00000 0.00030 0.00031 -2.79952 D65 0.34722 0.00009 0.00000 0.00385 0.00388 0.35110 D66 -0.10659 0.00005 0.00000 0.00881 0.00882 -0.09777 D67 3.04046 0.00023 0.00000 0.01235 0.01238 3.05285 D68 -1.84388 0.00009 0.00000 0.00679 0.00689 -1.83699 D69 1.28931 0.00007 0.00000 0.00705 0.00714 1.29645 D70 0.08858 -0.00006 0.00000 0.00823 0.00820 0.09678 D71 -3.06142 -0.00007 0.00000 0.00849 0.00845 -3.05296 D72 2.79083 0.00004 0.00000 0.00989 0.00988 2.80071 D73 -0.35916 0.00003 0.00000 0.01015 0.01013 -0.34903 D74 0.04539 -0.00011 0.00000 -0.04127 -0.04125 0.00414 D75 2.22549 -0.00006 0.00000 -0.04281 -0.04284 2.18265 D76 -2.02641 -0.00005 0.00000 -0.04398 -0.04397 -2.07038 D77 -2.13190 -0.00009 0.00000 -0.04212 -0.04208 -2.17398 D78 0.04820 -0.00004 0.00000 -0.04367 -0.04367 0.00453 D79 2.07948 -0.00003 0.00000 -0.04483 -0.04479 2.03469 D80 2.12275 -0.00010 0.00000 -0.04344 -0.04344 2.07930 D81 -1.98034 -0.00005 0.00000 -0.04499 -0.04503 -2.02537 D82 0.05094 -0.00004 0.00000 -0.04616 -0.04616 0.00479 D83 0.16429 0.00002 0.00000 -0.00331 -0.00334 0.16096 D84 -2.98216 -0.00014 0.00000 -0.00648 -0.00652 -2.98868 D85 -0.15759 -0.00003 0.00000 -0.00303 -0.00300 -0.16060 D86 2.99148 -0.00001 0.00000 -0.00327 -0.00323 2.98825 Item Value Threshold Converged? Maximum Force 0.002696 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.079605 0.001800 NO RMS Displacement 0.020084 0.001200 NO Predicted change in Energy=-5.649531D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.551614 -0.200550 0.030994 2 6 0 6.901738 -0.431344 0.274187 3 6 0 5.988320 2.141552 0.332648 4 6 0 5.082316 1.121388 0.061273 5 1 0 4.934819 -0.982415 -0.403863 6 1 0 4.104405 1.356578 -0.350118 7 6 0 7.774550 0.627687 -1.530639 8 1 0 8.762069 0.287752 -1.248917 9 6 0 7.307488 1.940560 -1.503288 10 1 0 7.861182 2.817186 -1.195122 11 1 0 5.674971 3.174102 0.197273 12 1 0 7.307114 -1.424138 0.093309 13 6 0 7.119280 1.898426 1.311131 14 1 0 7.934011 2.610123 1.140739 15 1 0 6.731594 2.125390 2.313054 16 6 0 7.638230 0.429708 1.280121 17 1 0 8.717640 0.394874 1.098510 18 1 0 7.487866 -0.029278 2.266201 19 6 0 7.013480 -0.093782 -2.574301 20 6 0 6.247625 2.057421 -2.528829 21 8 0 6.025556 0.776778 -3.049728 22 8 0 7.130912 -1.211396 -2.999462 23 8 0 5.626851 3.012766 -2.910952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391130 0.000000 3 C 2.401489 2.730850 0.000000 4 C 1.403095 2.401375 1.391123 0.000000 5 H 1.086669 2.152255 3.378089 2.159651 0.000000 6 H 2.159701 3.378090 2.152090 1.086677 2.482612 7 C 2.840091 2.267321 2.992364 3.166393 3.453422 8 H 3.490506 2.509537 3.692100 3.994011 4.120107 9 C 3.165670 2.991652 2.269639 2.840824 3.921999 10 H 3.993018 3.692201 2.509617 3.489464 4.860726 11 H 3.380997 3.809214 1.087508 2.140881 4.264484 12 H 2.140754 1.087513 3.809284 3.380895 2.463753 13 C 2.915823 2.559376 1.515127 2.512997 4.001539 14 H 3.848016 3.326714 2.158305 3.393191 4.928212 15 H 3.465565 3.274571 2.115355 2.966253 4.502054 16 C 2.512272 1.515168 2.559359 2.914912 3.484010 17 H 3.393794 2.158621 3.329657 3.849579 4.296950 18 H 2.962188 2.115024 3.271050 3.460118 3.815201 19 C 2.989317 2.870595 3.807627 3.486012 3.133896 20 C 3.483613 3.805090 2.874434 2.990440 3.934405 21 O 3.266595 3.643579 3.647528 3.269065 3.359326 22 O 3.563658 3.373096 4.863202 4.359670 3.407696 23 O 4.357305 4.861310 3.377960 3.564821 4.767167 6 7 8 9 10 6 H 0.000000 7 C 3.923630 0.000000 8 H 4.862516 1.081720 0.000000 9 C 3.454067 1.393747 2.216368 0.000000 10 H 4.118348 2.216750 2.685615 1.081673 0.000000 11 H 2.463679 3.725338 4.466840 2.660572 2.616424 12 H 4.264546 2.658137 2.617065 3.724287 4.467200 13 C 3.484655 3.181166 3.441929 2.821020 2.770532 14 H 4.296500 3.330427 3.433591 2.798522 2.346152 15 H 3.819120 4.254979 4.493037 3.863973 3.749914 16 C 4.000586 2.821019 2.771136 3.184247 3.446243 17 H 4.930044 2.802864 2.350290 3.338717 3.444105 18 H 4.495946 3.863908 3.752353 4.256976 4.496941 19 C 3.938687 1.479518 2.227055 2.317770 3.330835 20 C 3.135500 2.317762 3.330515 1.479426 2.227013 21 O 3.363761 2.321387 3.312185 2.321468 3.312454 22 O 4.772133 2.440069 2.823566 3.493500 4.474193 23 O 3.408618 3.493776 4.474109 2.440426 2.823926 11 12 13 14 15 11 H 0.000000 12 H 4.880421 0.000000 13 C 2.225771 3.543699 0.000000 14 H 2.512262 4.214899 1.095141 0.000000 15 H 2.587040 4.225830 1.098027 1.747883 0.000000 16 C 3.543818 2.225961 1.558013 2.204796 2.182723 17 H 4.218313 2.511736 2.204684 2.350146 2.900720 18 H 4.222404 2.588391 2.182672 2.903816 2.284017 19 C 4.489131 2.995365 4.367685 4.686150 5.374981 20 C 3.001091 4.485463 3.940858 4.076164 4.866486 21 O 4.051307 4.045381 4.633726 4.956145 5.574646 22 O 5.618850 3.105083 5.315293 5.691243 6.286209 23 O 3.112781 5.615602 4.614659 4.679883 5.412775 16 17 18 19 20 16 C 0.000000 17 H 1.095135 0.000000 18 H 1.098013 1.748071 0.000000 19 C 3.939660 4.078295 4.864120 0.000000 20 C 4.369363 4.692827 5.374461 2.283916 0.000000 21 O 4.633441 4.959944 5.572000 1.399964 1.400248 22 O 4.611445 4.678802 5.408515 1.201504 3.418604 23 O 5.318169 5.699308 6.286519 3.418584 1.201692 21 22 23 21 O 0.000000 22 O 2.275340 0.000000 23 O 2.275493 4.484816 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 -0.932958 0.699733 1.461474 2 6 0 -1.309068 1.364797 0.298945 3 6 0 -1.312150 -1.366051 0.297044 4 6 0 -0.934783 -0.703361 1.460513 5 1 0 -0.425982 1.238252 2.257604 6 1 0 -0.429375 -1.244357 2.255970 7 6 0 0.381532 0.696631 -1.056109 8 1 0 0.005672 1.342149 -1.838511 9 6 0 0.382524 -0.697115 -1.056419 10 1 0 0.006597 -1.343465 -1.838037 11 1 0 -1.160821 -2.440915 0.230396 12 1 0 -1.155796 2.439502 0.234130 13 6 0 -2.397118 -0.777814 -0.581836 14 1 0 -2.321203 -1.171563 -1.600920 15 1 0 -3.357549 -1.141958 -0.193722 16 6 0 -2.397456 0.780196 -0.578202 17 1 0 -2.326325 1.178572 -1.595825 18 1 0 -3.356179 1.142037 -0.183799 19 6 0 1.507888 1.142287 -0.206588 20 6 0 1.508920 -1.141629 -0.206512 21 8 0 2.068619 0.000775 0.378590 22 8 0 1.935342 2.243002 0.015502 23 8 0 1.938162 -2.241814 0.015765 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240017 0.8478725 0.6468124 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 813.3998732679 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005221 0.000321 -0.001436 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. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.683396016 A.U. after 12 cycles NFock= 12 Conv=0.94D-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 -0.000078296 0.000021542 -0.000064154 2 6 0.000117535 -0.000090164 0.000146561 3 6 0.000036441 0.000077516 0.000077810 4 6 -0.000011780 -0.000002079 -0.000048014 5 1 -0.000011726 0.000000609 0.000021176 6 1 -0.000009973 -0.000016263 0.000027722 7 6 0.000147934 -0.000132954 -0.000003399 8 1 -0.000039895 -0.000019433 0.000040579 9 6 -0.000072403 0.000228545 0.000015793 10 1 0.000005143 -0.000019329 0.000000096 11 1 0.000007501 -0.000009152 -0.000031073 12 1 0.000016464 0.000024873 -0.000023650 13 6 -0.000019931 0.000080108 -0.000018056 14 1 -0.000005966 -0.000002498 0.000011098 15 1 -0.000004828 0.000007190 -0.000014137 16 6 0.000048516 -0.000058238 -0.000041538 17 1 -0.000010871 -0.000003477 -0.000012336 18 1 0.000021003 -0.000008825 -0.000004189 19 6 -0.000041385 0.000391875 0.000209612 20 6 0.000074199 -0.000161643 0.000025232 21 8 -0.000107181 0.000020864 -0.000143009 22 8 -0.000017588 -0.000326187 -0.000177599 23 8 -0.000042915 -0.000002882 0.000005475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391875 RMS 0.000092894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000363007 RMS 0.000039903 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 19 24 25 27 28 30 31 32 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04923 0.00113 0.00263 0.00661 0.00993 Eigenvalues --- 0.01153 0.01310 0.01468 0.01670 0.01866 Eigenvalues --- 0.01945 0.02391 0.02528 0.02542 0.02727 Eigenvalues --- 0.03121 0.03513 0.03991 0.04094 0.04205 Eigenvalues --- 0.04261 0.04521 0.04560 0.05204 0.06528 Eigenvalues --- 0.06962 0.07067 0.07750 0.08051 0.08114 Eigenvalues --- 0.08930 0.09124 0.10068 0.10307 0.11293 Eigenvalues --- 0.11712 0.14217 0.16750 0.18018 0.21477 Eigenvalues --- 0.22930 0.23614 0.27292 0.27879 0.28192 Eigenvalues --- 0.28822 0.28939 0.29036 0.29296 0.29325 Eigenvalues --- 0.29507 0.29590 0.29682 0.29916 0.30555 Eigenvalues --- 0.31032 0.32996 0.34440 0.35664 0.40204 Eigenvalues --- 0.63334 0.66273 0.80609 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D3 D33 1 0.55963 0.55561 -0.15562 -0.13956 0.13500 D46 D20 D58 D34 D73 1 -0.13158 0.12574 0.11729 0.11664 0.11564 RFO step: Lambda0=2.527888406D-09 Lambda=-1.81711040D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00249774 RMS(Int)= 0.00000289 Iteration 2 RMS(Cart)= 0.00000375 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62885 0.00011 0.00000 0.00036 0.00036 2.62922 R2 2.65147 0.00001 0.00000 0.00007 0.00008 2.65154 R3 2.05351 0.00000 0.00000 0.00000 0.00000 2.05350 R4 4.28462 0.00000 0.00000 0.00134 0.00134 4.28596 R5 2.05510 -0.00001 0.00000 -0.00006 -0.00006 2.05504 R6 2.86325 -0.00002 0.00000 -0.00012 -0.00012 2.86313 R7 2.62884 0.00005 0.00000 0.00044 0.00044 2.62928 R8 4.28900 -0.00001 0.00000 -0.00163 -0.00163 4.28736 R9 2.05509 -0.00001 0.00000 -0.00007 -0.00007 2.05502 R10 2.86317 0.00000 0.00000 -0.00010 -0.00010 2.86307 R11 2.05352 0.00000 0.00000 -0.00001 -0.00001 2.05352 R12 2.04415 -0.00002 0.00000 -0.00011 -0.00011 2.04404 R13 2.63380 0.00013 0.00000 0.00004 0.00004 2.63384 R14 2.79588 0.00007 0.00000 0.00010 0.00010 2.79599 R15 2.04407 -0.00001 0.00000 -0.00003 -0.00003 2.04404 R16 2.79571 0.00001 0.00000 0.00014 0.00014 2.79585 R17 2.06952 -0.00001 0.00000 -0.00006 -0.00006 2.06945 R18 2.07497 -0.00001 0.00000 -0.00001 -0.00001 2.07496 R19 2.94422 0.00012 0.00000 0.00037 0.00037 2.94459 R20 2.06950 -0.00002 0.00000 -0.00004 -0.00004 2.06946 R21 2.07494 0.00000 0.00000 0.00001 0.00001 2.07495 R22 2.64555 0.00004 0.00000 0.00007 0.00007 2.64562 R23 2.27051 0.00036 0.00000 0.00061 0.00061 2.27112 R24 2.64609 -0.00003 0.00000 -0.00037 -0.00037 2.64572 R25 2.27087 0.00002 0.00000 0.00011 0.00011 2.27098 A1 2.06820 0.00001 0.00000 0.00013 0.00013 2.06834 A2 2.09608 0.00001 0.00000 0.00000 0.00000 2.09608 A3 2.09056 -0.00001 0.00000 -0.00013 -0.00013 2.09043 A4 1.72841 -0.00001 0.00000 -0.00093 -0.00093 1.72748 A5 2.07618 0.00000 0.00000 0.00018 0.00018 2.07636 A6 2.08694 -0.00001 0.00000 0.00053 0.00053 2.08747 A7 1.72189 0.00000 0.00000 -0.00015 -0.00015 1.72173 A8 1.64680 -0.00001 0.00000 -0.00065 -0.00065 1.64614 A9 2.03535 0.00001 0.00000 0.00005 0.00005 2.03540 A10 1.72723 0.00000 0.00000 0.00038 0.00038 1.72761 A11 2.07641 0.00000 0.00000 -0.00001 -0.00001 2.07640 A12 2.08800 -0.00001 0.00000 -0.00071 -0.00071 2.08729 A13 1.72223 -0.00001 0.00000 -0.00054 -0.00054 1.72169 A14 1.64521 -0.00001 0.00000 0.00065 0.00065 1.64585 A15 2.03513 0.00002 0.00000 0.00050 0.00050 2.03563 A16 2.06837 0.00001 0.00000 0.00004 0.00003 2.06841 A17 2.09063 -0.00002 0.00000 -0.00009 -0.00009 2.09054 A18 2.09581 0.00001 0.00000 0.00018 0.00018 2.09599 A19 1.56813 -0.00004 0.00000 -0.00209 -0.00209 1.56604 A20 1.87063 0.00000 0.00000 -0.00048 -0.00048 1.87014 A21 1.70694 0.00004 0.00000 0.00183 0.00183 1.70877 A22 2.21035 0.00002 0.00000 0.00047 0.00047 2.21082 A23 2.09449 0.00004 0.00000 0.00027 0.00027 2.09475 A24 1.87633 -0.00006 0.00000 -0.00020 -0.00020 1.87613 A25 1.86928 0.00000 0.00000 0.00070 0.00070 1.86998 A26 1.56609 -0.00001 0.00000 0.00056 0.00056 1.56666 A27 1.70859 0.00003 0.00000 -0.00082 -0.00082 1.70777 A28 2.21113 0.00001 0.00000 -0.00044 -0.00044 2.21069 A29 1.87641 -0.00004 0.00000 -0.00018 -0.00018 1.87623 A30 2.09462 0.00003 0.00000 0.00037 0.00037 2.09499 A31 1.92896 0.00000 0.00000 0.00023 0.00023 1.92919 A32 1.86771 -0.00001 0.00000 -0.00026 -0.00026 1.86744 A33 1.96822 0.00001 0.00000 0.00007 0.00006 1.96829 A34 1.84451 0.00000 0.00000 0.00014 0.00014 1.84465 A35 1.94092 0.00000 0.00000 -0.00016 -0.00016 1.94075 A36 1.90776 0.00001 0.00000 -0.00001 -0.00001 1.90775 A37 1.96820 0.00000 0.00000 0.00015 0.00015 1.96835 A38 1.92936 0.00000 0.00000 -0.00024 -0.00024 1.92912 A39 1.86723 -0.00001 0.00000 0.00021 0.00021 1.86744 A40 1.94077 0.00001 0.00000 -0.00001 -0.00001 1.94076 A41 1.90770 0.00001 0.00000 0.00008 0.00008 1.90779 A42 1.84482 0.00000 0.00000 -0.00020 -0.00021 1.84462 A43 1.87478 0.00007 0.00000 0.00046 0.00046 1.87524 A44 2.28224 0.00004 0.00000 0.00030 0.00030 2.28254 A45 2.12613 -0.00011 0.00000 -0.00075 -0.00075 2.12538 A46 1.87470 0.00010 0.00000 0.00050 0.00050 1.87520 A47 2.28274 -0.00003 0.00000 -0.00031 -0.00031 2.28243 A48 2.12572 -0.00007 0.00000 -0.00019 -0.00019 2.12552 A49 1.90761 -0.00007 0.00000 -0.00044 -0.00044 1.90717 D1 -1.13164 0.00001 0.00000 0.00024 0.00024 -1.13139 D2 -2.96765 0.00002 0.00000 0.00094 0.00094 -2.96671 D3 0.61870 -0.00001 0.00000 -0.00095 -0.00095 0.61775 D4 1.75597 0.00001 0.00000 0.00020 0.00021 1.75617 D5 -0.08004 0.00002 0.00000 0.00090 0.00090 -0.07914 D6 -2.77688 -0.00001 0.00000 -0.00099 -0.00099 -2.77787 D7 0.00037 0.00000 0.00000 -0.00078 -0.00078 -0.00040 D8 2.88861 0.00001 0.00000 -0.00022 -0.00022 2.88839 D9 -2.88805 -0.00001 0.00000 -0.00076 -0.00076 -2.88881 D10 0.00019 0.00001 0.00000 -0.00020 -0.00020 -0.00001 D11 -3.05723 0.00000 0.00000 0.00251 0.00251 -3.05472 D12 0.98145 -0.00001 0.00000 0.00294 0.00294 0.98439 D13 -0.95777 0.00004 0.00000 0.00259 0.00259 -0.95518 D14 -0.93951 0.00000 0.00000 0.00240 0.00240 -0.93711 D15 3.09918 -0.00001 0.00000 0.00283 0.00283 3.10201 D16 1.15996 0.00004 0.00000 0.00248 0.00248 1.16244 D17 1.11616 0.00002 0.00000 0.00229 0.00229 1.11844 D18 -1.12834 0.00000 0.00000 0.00272 0.00272 -1.12562 D19 -3.06756 0.00005 0.00000 0.00237 0.00237 -3.06519 D20 -0.58816 0.00002 0.00000 0.00411 0.00411 -0.58405 D21 -2.77288 0.00001 0.00000 0.00419 0.00419 -2.76869 D22 1.50977 0.00002 0.00000 0.00444 0.00444 1.51421 D23 1.20876 0.00000 0.00000 0.00274 0.00274 1.21150 D24 -0.97596 -0.00001 0.00000 0.00282 0.00282 -0.97314 D25 -2.97649 0.00000 0.00000 0.00307 0.00307 -2.97342 D26 2.98807 0.00000 0.00000 0.00223 0.00223 2.99030 D27 0.80335 -0.00001 0.00000 0.00231 0.00231 0.80566 D28 -1.19719 0.00000 0.00000 0.00256 0.00256 -1.19462 D29 1.13088 0.00000 0.00000 0.00028 0.00028 1.13116 D30 -1.75659 -0.00001 0.00000 -0.00024 -0.00024 -1.75683 D31 2.96665 -0.00001 0.00000 -0.00013 -0.00013 2.96652 D32 0.07918 -0.00002 0.00000 -0.00065 -0.00065 0.07853 D33 -0.61715 0.00001 0.00000 -0.00053 -0.00053 -0.61768 D34 2.77857 0.00000 0.00000 -0.00105 -0.00105 2.77752 D35 -0.98473 0.00001 0.00000 0.00295 0.00295 -0.98178 D36 3.05425 0.00000 0.00000 0.00304 0.00304 3.05728 D37 0.95484 -0.00002 0.00000 0.00263 0.00263 0.95747 D38 -3.10246 0.00001 0.00000 0.00301 0.00301 -3.09946 D39 0.93651 0.00001 0.00000 0.00309 0.00309 0.93960 D40 -1.16289 -0.00002 0.00000 0.00268 0.00268 -1.16021 D41 1.12557 0.00000 0.00000 0.00245 0.00245 1.12801 D42 -1.11864 0.00000 0.00000 0.00253 0.00253 -1.11612 D43 3.06514 -0.00003 0.00000 0.00212 0.00212 3.06726 D44 2.76635 0.00000 0.00000 0.00373 0.00373 2.77008 D45 -1.51660 -0.00001 0.00000 0.00386 0.00386 -1.51274 D46 0.58172 0.00000 0.00000 0.00372 0.00372 0.58544 D47 0.97155 0.00000 0.00000 0.00304 0.00304 0.97458 D48 2.97178 -0.00001 0.00000 0.00317 0.00317 2.97495 D49 -1.21308 0.00000 0.00000 0.00302 0.00303 -1.21006 D50 -0.80727 0.00001 0.00000 0.00322 0.00322 -0.80406 D51 1.19296 0.00000 0.00000 0.00335 0.00335 1.19631 D52 -2.99190 0.00001 0.00000 0.00320 0.00320 -2.98870 D53 0.00191 -0.00001 0.00000 -0.00331 -0.00331 -0.00139 D54 1.79770 -0.00002 0.00000 -0.00218 -0.00218 1.79551 D55 -1.81925 -0.00002 0.00000 -0.00260 -0.00260 -1.82185 D56 -1.79735 0.00003 0.00000 -0.00034 -0.00033 -1.79768 D57 -0.00156 0.00001 0.00000 0.00079 0.00079 -0.00077 D58 2.66468 0.00001 0.00000 0.00037 0.00037 2.66505 D59 1.82175 0.00002 0.00000 -0.00153 -0.00153 1.82022 D60 -2.66565 0.00000 0.00000 -0.00041 -0.00041 -2.66606 D61 0.00058 0.00000 0.00000 -0.00082 -0.00082 -0.00024 D62 1.83680 0.00001 0.00000 0.00126 0.00126 1.83806 D63 -1.29577 0.00000 0.00000 0.00044 0.00044 -1.29533 D64 -2.79952 0.00000 0.00000 -0.00006 -0.00006 -2.79958 D65 0.35110 -0.00001 0.00000 -0.00088 -0.00088 0.35022 D66 -0.09777 0.00000 0.00000 0.00112 0.00112 -0.09665 D67 3.05285 -0.00001 0.00000 0.00030 0.00030 3.05315 D68 -1.83699 -0.00001 0.00000 -0.00013 -0.00012 -1.83712 D69 1.29645 -0.00001 0.00000 -0.00051 -0.00051 1.29594 D70 0.09678 -0.00001 0.00000 0.00027 0.00027 0.09704 D71 -3.05296 -0.00001 0.00000 -0.00012 -0.00012 -3.05309 D72 2.80071 -0.00001 0.00000 -0.00037 -0.00037 2.80034 D73 -0.34903 -0.00001 0.00000 -0.00076 -0.00076 -0.34979 D74 0.00414 -0.00001 0.00000 -0.00514 -0.00514 -0.00100 D75 2.18265 0.00000 0.00000 -0.00535 -0.00535 2.17730 D76 -2.07038 0.00000 0.00000 -0.00555 -0.00555 -2.07593 D77 -2.17398 -0.00001 0.00000 -0.00537 -0.00537 -2.17935 D78 0.00453 -0.00001 0.00000 -0.00558 -0.00558 -0.00105 D79 2.03469 0.00000 0.00000 -0.00578 -0.00578 2.02891 D80 2.07930 -0.00001 0.00000 -0.00544 -0.00544 2.07387 D81 -2.02537 -0.00001 0.00000 -0.00564 -0.00564 -2.03102 D82 0.00479 0.00000 0.00000 -0.00585 -0.00585 -0.00106 D83 0.16096 -0.00002 0.00000 -0.00100 -0.00100 0.15995 D84 -2.98868 0.00000 0.00000 -0.00027 -0.00027 -2.98895 D85 -0.16060 0.00002 0.00000 0.00050 0.00050 -0.16010 D86 2.98825 0.00002 0.00000 0.00085 0.00085 2.98910 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.010122 0.001800 NO RMS Displacement 0.002498 0.001200 NO Predicted change in Energy=-9.072610D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.552104 -0.201448 0.032148 2 6 0 6.902388 -0.431762 0.275994 3 6 0 5.988113 2.141374 0.331252 4 6 0 5.082475 1.120461 0.060289 5 1 0 4.935491 -0.984026 -0.401680 6 1 0 4.104672 1.354725 -0.351878 7 6 0 7.773808 0.625932 -1.531181 8 1 0 8.760415 0.283690 -1.249283 9 6 0 7.308697 1.939492 -1.502499 10 1 0 7.864068 2.814695 -1.193358 11 1 0 5.674675 3.173628 0.194137 12 1 0 7.308259 -1.424462 0.095922 13 6 0 7.117409 1.899028 1.311763 14 1 0 7.931163 2.612514 1.144433 15 1 0 6.726806 2.123574 2.313092 16 6 0 7.639532 0.431247 1.279672 17 1 0 8.718469 0.398719 1.094980 18 1 0 7.493222 -0.027794 2.266340 19 6 0 7.011090 -0.093265 -2.575286 20 6 0 6.249396 2.058874 -2.528439 21 8 0 6.025090 0.779455 -3.050861 22 8 0 7.126107 -1.210967 -3.001780 23 8 0 5.630183 3.015710 -2.909553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391321 0.000000 3 C 2.401746 2.731296 0.000000 4 C 1.403135 2.401668 1.391354 0.000000 5 H 1.086667 2.152423 3.378362 2.159603 0.000000 6 H 2.159678 3.378309 2.152402 1.086674 2.482438 7 C 2.839811 2.268032 2.992311 3.165535 3.453082 8 H 3.488651 2.508108 3.692525 3.992795 4.117715 9 C 3.166131 2.991816 2.268775 2.840630 3.923119 10 H 3.993014 3.690975 2.509383 3.489888 4.861439 11 H 3.381184 3.809569 1.087471 2.141054 4.264678 12 H 2.141007 1.087479 3.809639 3.381127 2.464066 13 C 2.915407 2.559615 1.515071 2.512630 4.001081 14 H 3.849090 3.328691 2.158397 3.393614 4.929465 15 H 3.462422 3.272666 2.115105 2.963981 4.498442 16 C 2.512763 1.515102 2.559534 2.915554 3.484506 17 H 3.393476 2.158375 3.327907 3.848630 4.296847 18 H 2.964746 2.115125 3.273409 3.463648 3.817683 19 C 2.989825 2.873359 3.806318 3.484099 3.134666 20 C 3.485954 3.807165 2.872788 2.990625 3.938107 21 O 3.269683 3.647555 3.646214 3.268649 3.363815 22 O 3.563893 3.376538 4.862337 4.357552 3.407465 23 O 4.360023 4.863257 3.375707 3.565377 4.771783 6 7 8 9 10 6 H 0.000000 7 C 3.922302 0.000000 8 H 4.860905 1.081661 0.000000 9 C 3.454223 1.393768 2.216593 0.000000 10 H 4.119788 2.216518 2.685619 1.081658 0.000000 11 H 2.464031 3.724760 4.467326 2.659266 2.616757 12 H 4.264666 2.658631 2.614597 3.724397 4.465604 13 C 3.484329 3.183389 3.444959 2.821045 2.769761 14 H 4.296861 3.336193 3.441070 2.801191 2.347477 15 H 3.816907 4.256475 4.495693 3.864093 3.750494 16 C 4.001250 2.820785 2.770156 3.181938 3.441964 17 H 4.928942 2.800131 2.347458 3.332917 3.435613 18 H 4.499856 3.863581 3.749988 4.255398 4.492971 19 C 3.935414 1.479574 2.227223 2.317659 3.330694 20 C 3.135775 2.317688 3.330576 1.479502 2.227301 21 O 3.362061 2.321854 3.312623 2.321800 3.312756 22 O 4.768000 2.440569 2.824219 3.493791 4.474475 23 O 3.409949 3.493719 4.474235 2.440380 2.824176 11 12 13 14 15 11 H 0.000000 12 H 4.880643 0.000000 13 C 2.226022 3.544048 0.000000 14 H 2.511902 4.217175 1.095107 0.000000 15 H 2.588351 4.224037 1.098022 1.747942 0.000000 16 C 3.543967 2.225907 1.558211 2.204828 2.182888 17 H 4.216197 2.512130 2.204839 2.350146 2.902696 18 H 4.224955 2.587587 2.182910 2.902016 2.284287 19 C 4.486458 2.999292 4.369174 4.690852 5.375075 20 C 2.997567 4.487994 3.940324 4.077359 4.865442 21 O 4.047823 4.050434 4.634554 4.959205 5.574141 22 O 5.616513 3.110389 5.317781 5.697211 6.287008 23 O 3.108024 5.618180 4.612843 4.678876 5.410592 16 17 18 19 20 16 C 0.000000 17 H 1.095114 0.000000 18 H 1.098016 1.747921 0.000000 19 C 3.940908 4.077750 4.866014 0.000000 20 C 4.368450 4.688454 5.375054 2.283434 0.000000 21 O 4.634780 4.958553 5.574916 1.400002 1.400054 22 O 4.614250 4.680828 5.411817 1.201825 3.418264 23 O 5.316628 5.694070 6.286788 3.418239 1.201752 21 22 23 21 O 0.000000 22 O 2.275176 0.000000 23 O 2.275249 4.484539 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 -0.934451 0.703318 1.460298 2 6 0 -1.311436 1.365914 0.296416 3 6 0 -1.310493 -1.365380 0.299494 4 6 0 -0.933728 -0.699817 1.461792 5 1 0 -0.428644 1.244022 2.255687 6 1 0 -0.427384 -1.238414 2.258277 7 6 0 0.381826 0.696790 -1.056028 8 1 0 0.005728 1.342757 -1.837864 9 6 0 0.381672 -0.696979 -1.055924 10 1 0 0.004791 -1.342862 -1.837449 11 1 0 -1.157123 -2.440027 0.234652 12 1 0 -1.159316 2.440612 0.229382 13 6 0 -2.397494 -0.780249 -0.578851 14 1 0 -2.324459 -1.177760 -1.596647 15 1 0 -3.356895 -1.142692 -0.186631 16 6 0 -2.397527 0.777961 -0.581225 17 1 0 -2.323441 1.172383 -1.600154 18 1 0 -3.357341 1.141591 -0.191136 19 6 0 1.508648 1.141498 -0.206531 20 6 0 1.508506 -1.141936 -0.206699 21 8 0 2.069622 -0.000265 0.378011 22 8 0 1.937374 2.242007 0.015864 23 8 0 1.936872 -2.242532 0.015556 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240979 0.8476418 0.6466717 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 813.3548866181 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000535 -0.000016 0.000034 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.683396602 A.U. after 9 cycles NFock= 9 Conv=0.30D-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 0.000048899 0.000049252 0.000002704 2 6 -0.000088226 0.000024951 0.000012432 3 6 -0.000073079 -0.000127978 0.000004871 4 6 0.000085287 0.000064471 0.000021778 5 1 0.000002863 -0.000010464 0.000018470 6 1 0.000000076 -0.000005377 0.000011261 7 6 0.000037300 -0.000166071 -0.000028313 8 1 0.000002548 -0.000006991 -0.000016846 9 6 -0.000061436 0.000121566 -0.000023143 10 1 -0.000020449 0.000016446 -0.000019185 11 1 0.000003203 0.000009716 0.000000065 12 1 0.000003917 -0.000005161 -0.000007353 13 6 0.000006218 0.000018019 -0.000010157 14 1 0.000009753 0.000006637 -0.000002731 15 1 0.000006561 0.000000901 -0.000003480 16 6 0.000010958 -0.000015698 -0.000012251 17 1 0.000011816 -0.000001095 -0.000002208 18 1 0.000005342 0.000007969 -0.000002304 19 6 0.000014070 -0.000167897 -0.000115446 20 6 -0.000047108 0.000066308 -0.000003409 21 8 0.000038581 0.000016127 0.000051805 22 8 -0.000004117 0.000126539 0.000103594 23 8 0.000007022 -0.000022170 0.000019845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167897 RMS 0.000051076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156474 RMS 0.000023690 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 19 24 25 27 28 30 31 32 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04940 0.00064 0.00252 0.00688 0.00990 Eigenvalues --- 0.01155 0.01309 0.01470 0.01674 0.01853 Eigenvalues --- 0.01958 0.02382 0.02529 0.02542 0.02720 Eigenvalues --- 0.03121 0.03501 0.03983 0.04091 0.04204 Eigenvalues --- 0.04262 0.04520 0.04560 0.05197 0.06529 Eigenvalues --- 0.06964 0.07067 0.07754 0.08050 0.08118 Eigenvalues --- 0.08931 0.09124 0.10071 0.10309 0.11293 Eigenvalues --- 0.11730 0.14219 0.16762 0.18020 0.21490 Eigenvalues --- 0.22925 0.23676 0.27321 0.27880 0.28204 Eigenvalues --- 0.28822 0.28946 0.29039 0.29307 0.29332 Eigenvalues --- 0.29508 0.29595 0.29683 0.29917 0.30570 Eigenvalues --- 0.31046 0.33028 0.34443 0.35763 0.40235 Eigenvalues --- 0.63338 0.66281 0.80751 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D3 D33 1 0.56122 0.55570 -0.15219 -0.14124 0.13617 D46 D20 D58 D34 D6 1 -0.13173 0.12833 0.11893 0.11674 -0.11656 RFO step: Lambda0=4.635763443D-09 Lambda=-3.59549664D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047682 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62922 -0.00006 0.00000 -0.00019 -0.00019 2.62903 R2 2.65154 -0.00002 0.00000 -0.00015 -0.00015 2.65139 R3 2.05350 0.00000 0.00000 0.00001 0.00001 2.05352 R4 4.28596 0.00001 0.00000 0.00066 0.00066 4.28662 R5 2.05504 0.00001 0.00000 0.00004 0.00004 2.05507 R6 2.86313 -0.00001 0.00000 -0.00002 -0.00002 2.86310 R7 2.62928 -0.00011 0.00000 -0.00038 -0.00038 2.62890 R8 4.28736 0.00000 0.00000 -0.00086 -0.00086 4.28650 R9 2.05502 0.00001 0.00000 0.00005 0.00005 2.05507 R10 2.86307 0.00000 0.00000 0.00001 0.00001 2.86308 R11 2.05352 0.00000 0.00000 -0.00001 -0.00001 2.05351 R12 2.04404 0.00000 0.00000 0.00001 0.00001 2.04405 R13 2.63384 0.00014 0.00000 0.00022 0.00022 2.63406 R14 2.79599 -0.00004 0.00000 -0.00011 -0.00011 2.79588 R15 2.04404 0.00000 0.00000 0.00002 0.00002 2.04406 R16 2.79585 -0.00003 0.00000 0.00000 0.00000 2.79585 R17 2.06945 0.00001 0.00000 0.00001 0.00001 2.06947 R18 2.07496 0.00000 0.00000 -0.00001 -0.00001 2.07495 R19 2.94459 0.00001 0.00000 0.00004 0.00004 2.94463 R20 2.06946 0.00001 0.00000 0.00001 0.00001 2.06947 R21 2.07495 0.00000 0.00000 -0.00001 -0.00001 2.07494 R22 2.64562 0.00001 0.00000 0.00008 0.00008 2.64570 R23 2.27112 -0.00016 0.00000 -0.00029 -0.00029 2.27083 R24 2.64572 0.00002 0.00000 0.00004 0.00004 2.64576 R25 2.27098 -0.00003 0.00000 -0.00008 -0.00008 2.27091 A1 2.06834 0.00001 0.00000 0.00005 0.00005 2.06839 A2 2.09608 -0.00001 0.00000 -0.00021 -0.00021 2.09587 A3 2.09043 0.00000 0.00000 0.00020 0.00020 2.09062 A4 1.72748 0.00000 0.00000 0.00018 0.00018 1.72765 A5 2.07636 0.00001 0.00000 -0.00008 -0.00008 2.07628 A6 2.08747 -0.00001 0.00000 0.00017 0.00017 2.08764 A7 1.72173 -0.00002 0.00000 -0.00001 -0.00001 1.72172 A8 1.64614 0.00001 0.00000 -0.00034 -0.00034 1.64580 A9 2.03540 0.00000 0.00000 -0.00002 -0.00002 2.03538 A10 1.72761 0.00001 0.00000 0.00013 0.00013 1.72774 A11 2.07640 0.00000 0.00000 -0.00001 -0.00001 2.07638 A12 2.08729 0.00000 0.00000 0.00004 0.00004 2.08733 A13 1.72169 -0.00001 0.00000 -0.00017 -0.00017 1.72152 A14 1.64585 0.00001 0.00000 0.00039 0.00039 1.64624 A15 2.03563 0.00000 0.00000 -0.00018 -0.00018 2.03544 A16 2.06841 0.00002 0.00000 -0.00012 -0.00012 2.06828 A17 2.09054 -0.00001 0.00000 -0.00005 -0.00005 2.09049 A18 2.09599 0.00000 0.00000 0.00017 0.00017 2.09615 A19 1.56604 0.00001 0.00000 0.00060 0.00060 1.56664 A20 1.87014 -0.00003 0.00000 -0.00037 -0.00037 1.86978 A21 1.70877 0.00001 0.00000 -0.00044 -0.00044 1.70834 A22 2.21082 0.00001 0.00000 0.00000 0.00000 2.21082 A23 2.09475 -0.00001 0.00000 -0.00003 -0.00003 2.09472 A24 1.87613 0.00000 0.00000 0.00009 0.00009 1.87621 A25 1.86998 -0.00002 0.00000 0.00018 0.00018 1.87016 A26 1.56666 0.00001 0.00000 -0.00001 -0.00001 1.56664 A27 1.70777 0.00000 0.00000 0.00004 0.00004 1.70781 A28 2.21069 0.00001 0.00000 0.00020 0.00020 2.21088 A29 1.87623 0.00000 0.00000 0.00001 0.00001 1.87624 A30 2.09499 -0.00001 0.00000 -0.00032 -0.00032 2.09467 A31 1.92919 0.00001 0.00000 0.00010 0.00010 1.92930 A32 1.86744 0.00000 0.00000 -0.00014 -0.00014 1.86730 A33 1.96829 -0.00001 0.00000 -0.00008 -0.00008 1.96821 A34 1.84465 0.00000 0.00000 0.00005 0.00005 1.84471 A35 1.94075 0.00001 0.00000 0.00009 0.00009 1.94084 A36 1.90775 -0.00001 0.00000 -0.00003 -0.00003 1.90772 A37 1.96835 -0.00001 0.00000 -0.00016 -0.00016 1.96819 A38 1.92912 0.00000 0.00000 0.00002 0.00002 1.92914 A39 1.86744 0.00000 0.00000 0.00013 0.00013 1.86757 A40 1.94076 0.00001 0.00000 0.00008 0.00008 1.94084 A41 1.90779 -0.00001 0.00000 -0.00004 -0.00004 1.90775 A42 1.84462 0.00000 0.00000 -0.00002 -0.00002 1.84459 A43 1.87524 -0.00003 0.00000 -0.00015 -0.00015 1.87509 A44 2.28254 -0.00004 0.00000 -0.00018 -0.00018 2.28235 A45 2.12538 0.00007 0.00000 0.00033 0.00033 2.12571 A46 1.87520 -0.00004 0.00000 -0.00015 -0.00015 1.87505 A47 2.28243 0.00001 0.00000 0.00006 0.00006 2.28249 A48 2.12552 0.00003 0.00000 0.00009 0.00009 2.12562 A49 1.90717 0.00007 0.00000 0.00022 0.00022 1.90739 D1 -1.13139 -0.00002 0.00000 0.00020 0.00020 -1.13119 D2 -2.96671 -0.00001 0.00000 0.00013 0.00013 -2.96658 D3 0.61775 0.00000 0.00000 -0.00004 -0.00004 0.61771 D4 1.75617 -0.00001 0.00000 0.00040 0.00040 1.75657 D5 -0.07914 0.00001 0.00000 0.00033 0.00033 -0.07881 D6 -2.77787 0.00001 0.00000 0.00016 0.00016 -2.77771 D7 -0.00040 0.00000 0.00000 -0.00001 -0.00001 -0.00041 D8 2.88839 0.00001 0.00000 -0.00002 -0.00002 2.88837 D9 -2.88881 -0.00001 0.00000 -0.00015 -0.00015 -2.88896 D10 -0.00001 0.00000 0.00000 -0.00016 -0.00016 -0.00017 D11 -3.05472 0.00000 0.00000 -0.00055 -0.00055 -3.05527 D12 0.98439 -0.00002 0.00000 -0.00069 -0.00069 0.98370 D13 -0.95518 -0.00001 0.00000 -0.00052 -0.00052 -0.95570 D14 -0.93711 0.00000 0.00000 -0.00059 -0.00059 -0.93769 D15 3.10201 -0.00001 0.00000 -0.00073 -0.00073 3.10128 D16 1.16244 -0.00001 0.00000 -0.00056 -0.00056 1.16188 D17 1.11844 0.00000 0.00000 -0.00068 -0.00068 1.11777 D18 -1.12562 -0.00001 0.00000 -0.00082 -0.00082 -1.12644 D19 -3.06519 -0.00001 0.00000 -0.00065 -0.00065 -3.06584 D20 -0.58405 0.00001 0.00000 0.00047 0.00047 -0.58357 D21 -2.76869 0.00000 0.00000 0.00047 0.00047 -2.76822 D22 1.51421 0.00000 0.00000 0.00042 0.00042 1.51463 D23 1.21150 0.00002 0.00000 0.00052 0.00052 1.21202 D24 -0.97314 0.00001 0.00000 0.00051 0.00051 -0.97263 D25 -2.97342 0.00001 0.00000 0.00046 0.00046 -2.97296 D26 2.99030 0.00001 0.00000 0.00032 0.00032 2.99062 D27 0.80566 0.00000 0.00000 0.00032 0.00032 0.80598 D28 -1.19462 0.00000 0.00000 0.00027 0.00027 -1.19436 D29 1.13116 0.00002 0.00000 0.00025 0.00025 1.13141 D30 -1.75683 0.00001 0.00000 0.00029 0.00029 -1.75653 D31 2.96652 0.00000 0.00000 0.00013 0.00013 2.96664 D32 0.07853 0.00000 0.00000 0.00017 0.00017 0.07870 D33 -0.61768 0.00000 0.00000 -0.00030 -0.00030 -0.61798 D34 2.77752 -0.00001 0.00000 -0.00025 -0.00025 2.77727 D35 -0.98178 0.00000 0.00000 -0.00070 -0.00070 -0.98248 D36 3.05728 -0.00001 0.00000 -0.00095 -0.00095 3.05633 D37 0.95747 0.00000 0.00000 -0.00062 -0.00062 0.95685 D38 -3.09946 0.00000 0.00000 -0.00068 -0.00068 -3.10013 D39 0.93960 -0.00001 0.00000 -0.00093 -0.00093 0.93867 D40 -1.16021 0.00000 0.00000 -0.00060 -0.00060 -1.16081 D41 1.12801 0.00001 0.00000 -0.00054 -0.00054 1.12747 D42 -1.11612 -0.00001 0.00000 -0.00079 -0.00079 -1.11691 D43 3.06726 0.00000 0.00000 -0.00047 -0.00047 3.06680 D44 2.77008 0.00000 0.00000 0.00082 0.00082 2.77090 D45 -1.51274 0.00000 0.00000 0.00085 0.00085 -1.51188 D46 0.58544 -0.00001 0.00000 0.00068 0.00068 0.58612 D47 0.97458 -0.00001 0.00000 0.00042 0.00042 0.97500 D48 2.97495 -0.00001 0.00000 0.00046 0.00046 2.97541 D49 -1.21006 -0.00002 0.00000 0.00028 0.00028 -1.20978 D50 -0.80406 0.00000 0.00000 0.00044 0.00044 -0.80362 D51 1.19631 0.00000 0.00000 0.00048 0.00048 1.19678 D52 -2.98870 -0.00001 0.00000 0.00030 0.00030 -2.98840 D53 -0.00139 0.00000 0.00000 0.00066 0.00066 -0.00074 D54 1.79551 0.00000 0.00000 0.00089 0.00089 1.79640 D55 -1.82185 0.00001 0.00000 0.00053 0.00053 -1.82132 D56 -1.79768 0.00000 0.00000 0.00015 0.00015 -1.79753 D57 -0.00077 0.00000 0.00000 0.00039 0.00039 -0.00038 D58 2.66505 0.00000 0.00000 0.00003 0.00003 2.66508 D59 1.82022 0.00000 0.00000 0.00005 0.00005 1.82027 D60 -2.66606 0.00000 0.00000 0.00029 0.00029 -2.66577 D61 -0.00024 0.00000 0.00000 -0.00007 -0.00007 -0.00031 D62 1.83806 -0.00002 0.00000 -0.00041 -0.00041 1.83764 D63 -1.29533 -0.00001 0.00000 0.00030 0.00030 -1.29503 D64 -2.79958 0.00000 0.00000 0.00003 0.00003 -2.79955 D65 0.35022 0.00001 0.00000 0.00074 0.00074 0.35097 D66 -0.09665 0.00001 0.00000 0.00013 0.00013 -0.09652 D67 3.05315 0.00002 0.00000 0.00084 0.00084 3.05399 D68 -1.83712 0.00001 0.00000 -0.00023 -0.00023 -1.83735 D69 1.29594 0.00001 0.00000 -0.00032 -0.00032 1.29562 D70 0.09704 -0.00001 0.00000 -0.00001 -0.00001 0.09703 D71 -3.05309 -0.00001 0.00000 -0.00011 -0.00011 -3.05319 D72 2.80034 0.00000 0.00000 -0.00018 -0.00018 2.80016 D73 -0.34979 0.00000 0.00000 -0.00027 -0.00027 -0.35006 D74 -0.00100 0.00000 0.00000 -0.00068 -0.00068 -0.00168 D75 2.17730 0.00001 0.00000 -0.00071 -0.00071 2.17659 D76 -2.07593 0.00001 0.00000 -0.00071 -0.00071 -2.07664 D77 -2.17935 -0.00001 0.00000 -0.00083 -0.00083 -2.18017 D78 -0.00105 0.00000 0.00000 -0.00086 -0.00086 -0.00191 D79 2.02891 0.00000 0.00000 -0.00086 -0.00086 2.02805 D80 2.07387 -0.00001 0.00000 -0.00093 -0.00093 2.07294 D81 -2.03102 0.00000 0.00000 -0.00096 -0.00096 -2.03198 D82 -0.00106 0.00000 0.00000 -0.00096 -0.00096 -0.00202 D83 0.15995 0.00000 0.00000 -0.00011 -0.00011 0.15984 D84 -2.98895 -0.00002 0.00000 -0.00075 -0.00075 -2.98970 D85 -0.16010 0.00000 0.00000 0.00007 0.00007 -0.16002 D86 2.98910 0.00001 0.00000 0.00016 0.00016 2.98926 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001760 0.001800 YES RMS Displacement 0.000477 0.001200 YES Predicted change in Energy=-1.774569D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3913 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.4031 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,7) 2.268 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0875 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3914 -DE/DX = -0.0001 ! ! R8 R(3,9) 2.2688 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0875 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0867 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0817 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3938 -DE/DX = 0.0001 ! ! R14 R(7,19) 1.4796 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0817 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4795 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0951 -DE/DX = 0.0 ! ! R18 R(13,15) 1.098 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5582 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0951 -DE/DX = 0.0 ! ! R21 R(16,18) 1.098 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4 -DE/DX = 0.0 ! ! R23 R(19,22) 1.2018 -DE/DX = -0.0002 ! ! R24 R(20,21) 1.4001 -DE/DX = 0.0 ! ! R25 R(20,23) 1.2018 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.507 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.0963 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7727 -DE/DX = 0.0 ! ! A4 A(1,2,7) 98.9771 -DE/DX = 0.0 ! ! A5 A(1,2,12) 118.9667 -DE/DX = 0.0 ! ! A6 A(1,2,16) 119.6034 -DE/DX = 0.0 ! ! A7 A(7,2,12) 98.6481 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.317 -DE/DX = 0.0 ! ! A9 A(12,2,16) 116.6199 -DE/DX = 0.0 ! ! A10 A(4,3,9) 98.9849 -DE/DX = 0.0 ! ! A11 A(4,3,11) 118.9689 -DE/DX = 0.0 ! ! A12 A(4,3,13) 119.5929 -DE/DX = 0.0 ! ! A13 A(9,3,11) 98.6456 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.3005 -DE/DX = 0.0 ! ! A15 A(11,3,13) 116.6328 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.511 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7792 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.0911 -DE/DX = 0.0 ! ! A19 A(2,7,8) 89.7273 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.1514 -DE/DX = 0.0 ! ! A21 A(2,7,19) 97.9055 -DE/DX = 0.0 ! ! A22 A(8,7,9) 126.6707 -DE/DX = 0.0 ! ! A23 A(8,7,19) 120.0206 -DE/DX = 0.0 ! ! A24 A(9,7,19) 107.4941 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.1417 -DE/DX = 0.0 ! ! A26 A(3,9,10) 89.7628 -DE/DX = 0.0 ! ! A27 A(3,9,20) 97.8478 -DE/DX = 0.0 ! ! A28 A(7,9,10) 126.6631 -DE/DX = 0.0 ! ! A29 A(7,9,20) 107.5 -DE/DX = 0.0 ! ! A30 A(10,9,20) 120.034 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.5346 -DE/DX = 0.0 ! ! A32 A(3,13,15) 106.9966 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.7744 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.6907 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.1969 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.306 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.7782 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.5303 -DE/DX = 0.0 ! ! A39 A(2,16,18) 106.9964 -DE/DX = 0.0 ! ! A40 A(13,16,17) 111.1973 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.308 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.6887 -DE/DX = 0.0 ! ! A43 A(7,19,21) 107.4434 -DE/DX = 0.0 ! ! A44 A(7,19,22) 130.7796 -DE/DX = 0.0 ! ! A45 A(21,19,22) 121.7753 -DE/DX = 0.0001 ! ! A46 A(9,20,21) 107.441 -DE/DX = 0.0 ! ! A47 A(9,20,23) 130.7738 -DE/DX = 0.0 ! ! A48 A(21,20,23) 121.7835 -DE/DX = 0.0 ! ! A49 A(19,21,20) 109.2729 -DE/DX = 0.0001 ! ! D1 D(4,1,2,7) -64.824 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -169.9797 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 35.3945 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 100.6212 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -4.5346 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -159.1603 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0232 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.4927 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.5166 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0007 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -175.0228 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 56.4016 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -54.7276 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.6924 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.732 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 66.6029 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.0821 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.4935 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -175.6226 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -33.4636 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -158.6343 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 86.7579 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 69.4138 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.7569 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -170.3647 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 171.3316 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 46.1609 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -68.4469 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 64.8106 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -100.6588 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 169.969 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 4.4996 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -35.3904 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 159.1402 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -56.2516 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 175.1693 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 54.8592 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.5858 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.8351 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -66.475 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.6303 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -63.9488 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 175.7411 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 158.714 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -86.6736 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 33.5433 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.8396 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 170.452 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -69.3312 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -46.0691 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 68.5433 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -171.2398 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0799 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 102.8754 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -104.3843 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -102.9995 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0441 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 152.6961 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 104.2907 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -152.7539 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0137 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 105.3128 -DE/DX = 0.0 ! ! D63 D(2,7,19,22) -74.2168 -DE/DX = 0.0 ! ! D64 D(8,7,19,21) -160.404 -DE/DX = 0.0 ! ! D65 D(8,7,19,22) 20.0664 -DE/DX = 0.0 ! ! D66 D(9,7,19,21) -5.5377 -DE/DX = 0.0 ! ! D67 D(9,7,19,22) 174.9327 -DE/DX = 0.0 ! ! D68 D(3,9,20,21) -105.259 -DE/DX = 0.0 ! ! D69 D(3,9,20,23) 74.2518 -DE/DX = 0.0 ! ! D70 D(7,9,20,21) 5.5601 -DE/DX = 0.0 ! ! D71 D(7,9,20,23) -174.929 -DE/DX = 0.0 ! ! D72 D(10,9,20,21) 160.4478 -DE/DX = 0.0 ! ! D73 D(10,9,20,23) -20.0413 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) -0.0574 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 124.7501 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -118.9421 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -124.8674 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) -0.06 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 116.2479 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 118.8238 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -116.3687 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) -0.0608 -DE/DX = 0.0 ! ! D83 D(7,19,21,20) 9.1646 -DE/DX = 0.0 ! ! D84 D(22,19,21,20) -171.2543 -DE/DX = 0.0 ! ! D85 D(9,20,21,19) -9.1728 -DE/DX = 0.0 ! ! D86 D(23,20,21,19) 171.2629 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.552104 -0.201448 0.032148 2 6 0 6.902388 -0.431762 0.275994 3 6 0 5.988113 2.141374 0.331252 4 6 0 5.082475 1.120461 0.060289 5 1 0 4.935491 -0.984026 -0.401680 6 1 0 4.104672 1.354725 -0.351878 7 6 0 7.773808 0.625932 -1.531181 8 1 0 8.760415 0.283690 -1.249283 9 6 0 7.308697 1.939492 -1.502499 10 1 0 7.864068 2.814695 -1.193358 11 1 0 5.674675 3.173628 0.194137 12 1 0 7.308259 -1.424462 0.095922 13 6 0 7.117409 1.899028 1.311763 14 1 0 7.931163 2.612514 1.144433 15 1 0 6.726806 2.123574 2.313092 16 6 0 7.639532 0.431247 1.279672 17 1 0 8.718469 0.398719 1.094980 18 1 0 7.493222 -0.027794 2.266340 19 6 0 7.011090 -0.093265 -2.575286 20 6 0 6.249396 2.058874 -2.528439 21 8 0 6.025090 0.779455 -3.050861 22 8 0 7.126107 -1.210967 -3.001780 23 8 0 5.630183 3.015710 -2.909553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391321 0.000000 3 C 2.401746 2.731296 0.000000 4 C 1.403135 2.401668 1.391354 0.000000 5 H 1.086667 2.152423 3.378362 2.159603 0.000000 6 H 2.159678 3.378309 2.152402 1.086674 2.482438 7 C 2.839811 2.268032 2.992311 3.165535 3.453082 8 H 3.488651 2.508108 3.692525 3.992795 4.117715 9 C 3.166131 2.991816 2.268775 2.840630 3.923119 10 H 3.993014 3.690975 2.509383 3.489888 4.861439 11 H 3.381184 3.809569 1.087471 2.141054 4.264678 12 H 2.141007 1.087479 3.809639 3.381127 2.464066 13 C 2.915407 2.559615 1.515071 2.512630 4.001081 14 H 3.849090 3.328691 2.158397 3.393614 4.929465 15 H 3.462422 3.272666 2.115105 2.963981 4.498442 16 C 2.512763 1.515102 2.559534 2.915554 3.484506 17 H 3.393476 2.158375 3.327907 3.848630 4.296847 18 H 2.964746 2.115125 3.273409 3.463648 3.817683 19 C 2.989825 2.873359 3.806318 3.484099 3.134666 20 C 3.485954 3.807165 2.872788 2.990625 3.938107 21 O 3.269683 3.647555 3.646214 3.268649 3.363815 22 O 3.563893 3.376538 4.862337 4.357552 3.407465 23 O 4.360023 4.863257 3.375707 3.565377 4.771783 6 7 8 9 10 6 H 0.000000 7 C 3.922302 0.000000 8 H 4.860905 1.081661 0.000000 9 C 3.454223 1.393768 2.216593 0.000000 10 H 4.119788 2.216518 2.685619 1.081658 0.000000 11 H 2.464031 3.724760 4.467326 2.659266 2.616757 12 H 4.264666 2.658631 2.614597 3.724397 4.465604 13 C 3.484329 3.183389 3.444959 2.821045 2.769761 14 H 4.296861 3.336193 3.441070 2.801191 2.347477 15 H 3.816907 4.256475 4.495693 3.864093 3.750494 16 C 4.001250 2.820785 2.770156 3.181938 3.441964 17 H 4.928942 2.800131 2.347458 3.332917 3.435613 18 H 4.499856 3.863581 3.749988 4.255398 4.492971 19 C 3.935414 1.479574 2.227223 2.317659 3.330694 20 C 3.135775 2.317688 3.330576 1.479502 2.227301 21 O 3.362061 2.321854 3.312623 2.321800 3.312756 22 O 4.768000 2.440569 2.824219 3.493791 4.474475 23 O 3.409949 3.493719 4.474235 2.440380 2.824176 11 12 13 14 15 11 H 0.000000 12 H 4.880643 0.000000 13 C 2.226022 3.544048 0.000000 14 H 2.511902 4.217175 1.095107 0.000000 15 H 2.588351 4.224037 1.098022 1.747942 0.000000 16 C 3.543967 2.225907 1.558211 2.204828 2.182888 17 H 4.216197 2.512130 2.204839 2.350146 2.902696 18 H 4.224955 2.587587 2.182910 2.902016 2.284287 19 C 4.486458 2.999292 4.369174 4.690852 5.375075 20 C 2.997567 4.487994 3.940324 4.077359 4.865442 21 O 4.047823 4.050434 4.634554 4.959205 5.574141 22 O 5.616513 3.110389 5.317781 5.697211 6.287008 23 O 3.108024 5.618180 4.612843 4.678876 5.410592 16 17 18 19 20 16 C 0.000000 17 H 1.095114 0.000000 18 H 1.098016 1.747921 0.000000 19 C 3.940908 4.077750 4.866014 0.000000 20 C 4.368450 4.688454 5.375054 2.283434 0.000000 21 O 4.634780 4.958553 5.574916 1.400002 1.400054 22 O 4.614250 4.680828 5.411817 1.201825 3.418264 23 O 5.316628 5.694070 6.286788 3.418239 1.201752 21 22 23 21 O 0.000000 22 O 2.275176 0.000000 23 O 2.275249 4.484539 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 -0.934451 0.703318 1.460298 2 6 0 -1.311436 1.365914 0.296416 3 6 0 -1.310493 -1.365380 0.299494 4 6 0 -0.933728 -0.699817 1.461792 5 1 0 -0.428644 1.244022 2.255687 6 1 0 -0.427384 -1.238414 2.258277 7 6 0 0.381826 0.696790 -1.056028 8 1 0 0.005728 1.342757 -1.837864 9 6 0 0.381672 -0.696979 -1.055924 10 1 0 0.004791 -1.342862 -1.837449 11 1 0 -1.157123 -2.440027 0.234652 12 1 0 -1.159316 2.440612 0.229382 13 6 0 -2.397494 -0.780249 -0.578851 14 1 0 -2.324459 -1.177760 -1.596647 15 1 0 -3.356895 -1.142692 -0.186631 16 6 0 -2.397527 0.777961 -0.581225 17 1 0 -2.323441 1.172383 -1.600154 18 1 0 -3.357341 1.141591 -0.191136 19 6 0 1.508648 1.141498 -0.206531 20 6 0 1.508506 -1.141936 -0.206699 21 8 0 2.069622 -0.000265 0.378011 22 8 0 1.937374 2.242007 0.015864 23 8 0 1.936872 -2.242532 0.015556 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240979 0.8476418 0.6466717 ********************************************************************** 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 -- -19.20130 -19.14545 -19.14543 -10.32362 -10.32360 Alpha occ. eigenvalues -- -10.23152 -10.23149 -10.22561 -10.22505 -10.21708 Alpha occ. eigenvalues -- -10.21691 -10.20983 -10.20931 -1.12095 -1.05649 Alpha occ. eigenvalues -- -1.01832 -0.87274 -0.81561 -0.77179 -0.77019 Alpha occ. eigenvalues -- -0.68412 -0.64120 -0.62295 -0.61479 -0.57394 Alpha occ. eigenvalues -- -0.53479 -0.50386 -0.49400 -0.48971 -0.47057 Alpha occ. eigenvalues -- -0.46069 -0.44483 -0.43822 -0.43492 -0.42616 Alpha occ. eigenvalues -- -0.42027 -0.39954 -0.38856 -0.38175 -0.36457 Alpha occ. eigenvalues -- -0.35777 -0.34493 -0.31579 -0.29678 -0.27216 Alpha occ. eigenvalues -- -0.26657 -0.24229 Alpha virt. eigenvalues -- -0.06772 -0.05263 0.01824 0.05334 0.05759 Alpha virt. eigenvalues -- 0.09716 0.10257 0.10575 0.12022 0.13757 Alpha virt. eigenvalues -- 0.14170 0.15263 0.16665 0.17507 0.17705 Alpha virt. eigenvalues -- 0.19838 0.21243 0.22067 0.22442 0.25424 Alpha virt. eigenvalues -- 0.27489 0.27654 0.30572 0.32441 0.38990 Alpha virt. eigenvalues -- 0.39923 0.42224 0.44296 0.45561 0.46119 Alpha virt. eigenvalues -- 0.48479 0.49903 0.52376 0.54085 0.54211 Alpha virt. eigenvalues -- 0.55883 0.56250 0.57122 0.59325 0.61787 Alpha virt. eigenvalues -- 0.62008 0.63278 0.64373 0.65594 0.67819 Alpha virt. eigenvalues -- 0.70067 0.71689 0.72981 0.75264 0.77414 Alpha virt. eigenvalues -- 0.77520 0.78680 0.81831 0.82096 0.82293 Alpha virt. eigenvalues -- 0.82947 0.83573 0.84460 0.85552 0.86018 Alpha virt. eigenvalues -- 0.86574 0.87611 0.89304 0.90773 0.92056 Alpha virt. eigenvalues -- 0.94366 0.94389 0.97257 0.99756 1.03099 Alpha virt. eigenvalues -- 1.04348 1.04432 1.07563 1.07797 1.08168 Alpha virt. eigenvalues -- 1.14945 1.15944 1.18249 1.19676 1.23762 Alpha virt. eigenvalues -- 1.24280 1.31777 1.35069 1.35627 1.37401 Alpha virt. eigenvalues -- 1.38480 1.40368 1.43684 1.45296 1.48598 Alpha virt. eigenvalues -- 1.50212 1.51620 1.52382 1.61587 1.63358 Alpha virt. eigenvalues -- 1.69139 1.71429 1.72022 1.73008 1.76303 Alpha virt. eigenvalues -- 1.77754 1.77919 1.79646 1.80457 1.82031 Alpha virt. eigenvalues -- 1.82445 1.84874 1.85989 1.86523 1.89840 Alpha virt. eigenvalues -- 1.92878 1.95316 1.96031 1.98625 2.01074 Alpha virt. eigenvalues -- 2.04055 2.05348 2.07172 2.08682 2.08811 Alpha virt. eigenvalues -- 2.13514 2.14471 2.22474 2.22558 2.26000 Alpha virt. eigenvalues -- 2.26695 2.29477 2.29541 2.31460 2.37114 Alpha virt. eigenvalues -- 2.37555 2.38760 2.41442 2.42269 2.46725 Alpha virt. eigenvalues -- 2.52132 2.58001 2.58146 2.62349 2.64344 Alpha virt. eigenvalues -- 2.65790 2.67076 2.67356 2.69209 2.69761 Alpha virt. eigenvalues -- 2.72637 2.81357 2.83403 2.89746 2.92083 Alpha virt. eigenvalues -- 2.99335 3.03258 3.08471 3.14576 3.23693 Alpha virt. eigenvalues -- 4.03880 4.09576 4.10943 4.17761 4.30266 Alpha virt. eigenvalues -- 4.34166 4.40749 4.41724 4.50904 4.54855 Alpha virt. eigenvalues -- 4.55476 4.74074 4.93955 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.895985 0.546464 -0.042797 0.512249 0.372197 -0.045382 2 C 0.546464 4.989230 -0.021651 -0.042797 -0.047011 0.005497 3 C -0.042797 -0.021651 4.989252 0.546448 0.005499 -0.047007 4 C 0.512249 -0.042797 0.546448 4.896074 -0.045387 0.372189 5 H 0.372197 -0.047011 0.005499 -0.045387 0.557627 -0.006168 6 H -0.045382 0.005497 -0.047007 0.372189 -0.006168 0.557652 7 C -0.003743 0.100683 -0.018677 -0.030012 0.000662 -0.000076 8 H 0.000290 -0.009902 0.000945 0.000619 -0.000073 0.000007 9 C -0.030022 -0.018708 0.100576 -0.003732 -0.000077 0.000665 10 H 0.000617 0.000943 -0.009876 0.000293 0.000007 -0.000073 11 H 0.006668 0.000227 0.364727 -0.038220 -0.000121 -0.006572 12 H -0.038220 0.364729 0.000227 0.006669 -0.006572 -0.000121 13 C -0.028347 -0.031956 0.372833 -0.031239 -0.000087 0.005055 14 H 0.000742 0.001405 -0.033833 0.003596 0.000012 -0.000151 15 H 0.001669 0.001679 -0.035610 -0.005812 -0.000002 -0.000088 16 C -0.031217 0.372798 -0.031947 -0.028372 0.005055 -0.000086 17 H 0.003592 -0.033853 0.001397 0.000743 -0.000151 0.000013 18 H -0.005796 -0.035583 0.001686 0.001664 -0.000088 -0.000002 19 C -0.002568 -0.005527 0.000232 -0.000922 0.001556 -0.000066 20 C -0.000905 0.000235 -0.005465 -0.002579 -0.000065 0.001550 21 O 0.003571 -0.002016 -0.002037 0.003611 -0.000307 -0.000305 22 O -0.002275 -0.002585 0.000023 0.000144 0.000302 0.000002 23 O 0.000144 0.000023 -0.002602 -0.002273 0.000002 0.000297 7 8 9 10 11 12 1 C -0.003743 0.000290 -0.030022 0.000617 0.006668 -0.038220 2 C 0.100683 -0.009902 -0.018708 0.000943 0.000227 0.364729 3 C -0.018677 0.000945 0.100576 -0.009876 0.364727 0.000227 4 C -0.030012 0.000619 -0.003732 0.000293 -0.038220 0.006669 5 H 0.000662 -0.000073 -0.000077 0.000007 -0.000121 -0.006572 6 H -0.000076 0.000007 0.000665 -0.000073 -0.006572 -0.000121 7 C 5.397053 0.356136 0.368488 -0.030408 0.001414 -0.013633 8 H 0.356136 0.527647 -0.030389 -0.002606 -0.000042 -0.000245 9 C 0.368488 -0.030389 5.397010 0.356151 -0.013638 0.001418 10 H -0.030408 -0.002606 0.356151 0.527705 -0.000239 -0.000042 11 H 0.001414 -0.000042 -0.013638 -0.000239 0.559413 -0.000004 12 H -0.013633 -0.000245 0.001418 -0.000042 -0.000004 0.559495 13 C -0.010349 -0.000387 -0.012718 -0.003130 -0.045631 0.004710 14 H 0.001196 -0.000242 -0.005206 0.004557 -0.001305 -0.000142 15 H 0.000186 0.000014 0.002100 0.000061 -0.000715 -0.000094 16 C -0.012765 -0.003150 -0.010373 -0.000390 0.004710 -0.045647 17 H -0.005210 0.004563 0.001202 -0.000243 -0.000143 -0.001295 18 H 0.002101 0.000061 0.000187 0.000014 -0.000094 -0.000722 19 C 0.325351 -0.026615 -0.030460 0.003716 -0.000021 -0.000208 20 C -0.030416 0.003712 0.325425 -0.026621 -0.000204 -0.000021 21 O -0.099402 0.002653 -0.099379 0.002654 0.000071 0.000070 22 O -0.074156 0.000417 0.003664 -0.000034 0.000000 0.002763 23 O 0.003666 -0.000034 -0.074184 0.000415 0.002783 0.000000 13 14 15 16 17 18 1 C -0.028347 0.000742 0.001669 -0.031217 0.003592 -0.005796 2 C -0.031956 0.001405 0.001679 0.372798 -0.033853 -0.035583 3 C 0.372833 -0.033833 -0.035610 -0.031947 0.001397 0.001686 4 C -0.031239 0.003596 -0.005812 -0.028372 0.000743 0.001664 5 H -0.000087 0.000012 -0.000002 0.005055 -0.000151 -0.000088 6 H 0.005055 -0.000151 -0.000088 -0.000086 0.000013 -0.000002 7 C -0.010349 0.001196 0.000186 -0.012765 -0.005210 0.002101 8 H -0.000387 -0.000242 0.000014 -0.003150 0.004563 0.000061 9 C -0.012718 -0.005206 0.002100 -0.010373 0.001202 0.000187 10 H -0.003130 0.004557 0.000061 -0.000390 -0.000243 0.000014 11 H -0.045631 -0.001305 -0.000715 0.004710 -0.000143 -0.000094 12 H 0.004710 -0.000142 -0.000094 -0.045647 -0.001295 -0.000722 13 C 5.061438 0.364464 0.375145 0.327563 -0.029474 -0.032118 14 H 0.364464 0.587022 -0.037924 -0.029476 -0.009554 0.004229 15 H 0.375145 -0.037924 0.570714 -0.032135 0.004237 -0.011442 16 C 0.327563 -0.029476 -0.032135 5.061554 0.364432 0.375142 17 H -0.029474 -0.009554 0.004237 0.364432 0.587080 -0.037926 18 H -0.032118 0.004229 -0.011442 0.375142 -0.037926 0.570667 19 C 0.000133 -0.000019 0.000002 0.000745 0.000256 -0.000028 20 C 0.000739 0.000255 -0.000028 0.000133 -0.000019 0.000002 21 O -0.000007 0.000000 0.000000 -0.000008 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000089 0.000004 -0.000001 23 O 0.000089 0.000004 -0.000001 0.000000 0.000000 0.000000 19 20 21 22 23 1 C -0.002568 -0.000905 0.003571 -0.002275 0.000144 2 C -0.005527 0.000235 -0.002016 -0.002585 0.000023 3 C 0.000232 -0.005465 -0.002037 0.000023 -0.002602 4 C -0.000922 -0.002579 0.003611 0.000144 -0.002273 5 H 0.001556 -0.000065 -0.000307 0.000302 0.000002 6 H -0.000066 0.001550 -0.000305 0.000002 0.000297 7 C 0.325351 -0.030416 -0.099402 -0.074156 0.003666 8 H -0.026615 0.003712 0.002653 0.000417 -0.000034 9 C -0.030460 0.325425 -0.099379 0.003664 -0.074184 10 H 0.003716 -0.026621 0.002654 -0.000034 0.000415 11 H -0.000021 -0.000204 0.000071 0.000000 0.002783 12 H -0.000208 -0.000021 0.000070 0.002763 0.000000 13 C 0.000133 0.000739 -0.000007 0.000000 0.000089 14 H -0.000019 0.000255 0.000000 0.000000 0.000004 15 H 0.000002 -0.000028 0.000000 0.000000 -0.000001 16 C 0.000745 0.000133 -0.000008 0.000089 0.000000 17 H 0.000256 -0.000019 0.000000 0.000004 0.000000 18 H -0.000028 0.000002 0.000000 -0.000001 0.000000 19 C 4.305947 -0.025573 0.215587 0.610085 0.000058 20 C -0.025573 4.305810 0.215496 0.000059 0.610145 21 O 0.215587 0.215496 8.360614 -0.065101 -0.065080 22 O 0.610085 0.000059 -0.065101 7.984696 -0.000027 23 O 0.000058 0.610145 -0.065080 -0.000027 7.984635 Mulliken charges: 1 1 C -0.112917 2 C -0.132324 3 C -0.132340 4 C -0.112952 5 H 0.163191 6 H 0.163171 7 C -0.228089 8 H 0.176621 9 C -0.228002 10 H 0.176529 11 H 0.166936 12 H 0.166885 13 C -0.286727 14 H 0.150370 15 H 0.168043 16 C -0.286656 17 H 0.150350 18 H 0.168048 19 C 0.628339 20 C 0.628335 21 O -0.470685 22 O -0.458067 23 O -0.458059 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050275 2 C 0.034561 3 C 0.034596 4 C 0.050220 7 C -0.051468 9 C -0.051473 13 C 0.031686 16 C 0.031742 19 C 0.628339 20 C 0.628335 21 O -0.470685 22 O -0.458067 23 O -0.458059 Electronic spatial extent (au): = 1920.0124 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9154 Y= 0.0015 Z= -1.5515 Tot= 6.1155 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1780 YY= -82.0844 ZZ= -69.1616 XY= 0.0000 XZ= -0.6942 YZ= -0.0026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7033 YY= -4.6097 ZZ= 8.3131 XY= 0.0000 XZ= -0.6942 YZ= -0.0026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.8001 YYY= 0.0156 ZZZ= 1.7480 XYY= -27.6265 XXY= -0.0058 XXZ= -9.5777 XZZ= 7.9257 YZZ= 0.0028 YYZ= -0.9983 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.9069 YYYY= -846.8902 ZZZZ= -371.7454 XXXY= -0.0148 XXXZ= -3.5461 YYYX= 0.0047 YYYZ= -0.0124 ZZZX= 14.3697 ZZZY= 0.0086 XXYY= -393.5099 XXZZ= -282.8246 YYZZ= -183.2112 XXYZ= -0.0165 YYXZ= 1.2376 ZZXY= 0.0063 N-N= 8.133548866181D+02 E-N=-3.054080103729D+03 KE= 6.070999420674D+02 1\1\GINC-CX1-29-10-1\FTS\RB3LYP\6-31G(d)\C10H10O3\SCAN-USER-1\17-Mar-2 014\0\\# opt=(calcfc,ts,noeigen) b3lyp/6-31g(d) geom=connectivity\\end ots_opt\\0,1\C,5.5521035081,-0.2014484942,0.0321475006\C,6.9023884037, -0.4317615655,0.2759936501\C,5.9881134567,2.1413736833,0.3312521702\C, 5.0824746112,1.1204609883,0.0602889654\H,4.9354911618,-0.9840261956,-0 .4016802489\H,4.1046719028,1.3547249732,-0.3518780914\C,7.7738077581,0 .6259318216,-1.53118138\H,8.7604154707,0.2836899195,-1.2492829399\C,7. 3086967359,1.9394916403,-1.5024987093\H,7.8640675111,2.8146945344,-1.1 933583864\H,5.674674814,3.1736280079,0.1941374077\H,7.3082590489,-1.42 44620055,0.0959222335\C,7.1174088293,1.8990275703,1.3117628082\H,7.931 1629002,2.6125144592,1.1444333569\H,6.7268056167,2.1235743772,2.313091 8025\C,7.6395317778,0.4312468609,1.279672016\H,8.7184686555,0.39871862 57,1.0949800273\H,7.4932224212,-0.0277944386,2.2663403838\C,7.01108974 55,-0.0932649536,-2.5752863293\C,6.2493956841,2.0588736411,-2.52843938 22\O,6.025090323,0.7794545561,-3.0508609185\O,7.1261065336,-1.21096710 19,-3.0017801043\O,5.63018327,3.0157097059,-2.9095528322\\Version=ES64 L-G09RevD.01\State=1-A\HF=-612.6833966\RMSD=2.956e-09\RMSF=5.108e-05\D ipole=0.8097234,0.2371209,2.2532348\Quadrupole=4.920474,-2.361742,-2.5 58732,2.9818685,-1.3170784,-0.4849205\PG=C01 [X(C10H10O3)]\\@ SUCCESS IS COUNTED SWEETEST BY THOSE WHO NE'ER SUCCEED. TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON Job cpu time: 0 days 2 hours 10 minutes 16.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 17 17:32:02 2014.